data_1-C4H8
_audit_creation_date 2019-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number '2018/1'
_audit_contact_author_address ?
_audit_contact_author_email ?
_audit_contact_author_name ''
_audit_contact_author_phone ?
_publ_contact_author_id_orcid ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
(2009), J. Appl. Cryst. 42, 339-341.
Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C30 H56 P2 Rh, C32 H12 B F24'
_chemical_formula_sum 'C62 H68 B F24 P2 Rh'
_chemical_formula_weight 1444.82
_chemical_melting_point ?
_chemical_oxdiff_formula 'C54 H66 Rh1 P2 F24 B1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Rh' 'Rh' 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system 'triclinic'
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 12.7477(3)
_cell_length_b 13.0092(3)
_cell_length_c 19.8574(4)
_cell_angle_alpha 92.3462(17)
_cell_angle_beta 90.9972(16)
_cell_angle_gamma 96.6033(17)
_cell_volume 3267.71(12)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 33643
_cell_measurement_temperature 150.01(10)
_cell_measurement_theta_max 76.1770
_cell_measurement_theta_min 3.9590
_shelx_estimated_absorpt_T_max 0.602
_shelx_estimated_absorpt_T_min 0.461
_exptl_absorpt_coefficient_mu 3.530
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.66113
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour orange
_exptl_crystal_colour_primary orange
_exptl_crystal_density_diffrn 1.468
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 1472
_exptl_crystal_size_max 0.26
_exptl_crystal_size_mid 0.18
_exptl_crystal_size_min 0.16
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0406
_diffrn_reflns_av_unetI/netI 0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 77320
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 70.075
_diffrn_reflns_theta_min 3.491
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 150.01(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
--------------------------------------------------------------------------
1 \w -44.00 30.00 1.00 1.75 -- -41.52 37.00 90.00 74
2 \w -46.00 -12.00 1.00 1.75 -- -41.52 37.00 60.00 34
3 \w -95.00 -3.00 1.00 1.75 -- -41.52 125.00 90.00 92
4 \w -35.00 26.00 1.00 1.75 -- -41.52 37.00-120.00 61
5 \w 40.00 96.00 1.00 1.75 -- 41.52-125.00 -30.00 56
6 \w 36.00 77.00 1.00 7.00 -- 111.00 -30.00 -90.00 41
7 \w 51.00 90.00 1.00 7.00 -- 111.00 -61.00 -60.00 39
8 \w 71.00 106.00 1.00 7.00 -- 111.00 -94.00 -90.00 35
9 \w 88.00 121.00 1.00 7.00 -- 111.00-125.00 -90.00 33
10 \w 78.00 105.00 1.00 7.00 -- 111.00 -94.00-120.00 27
11 \w 91.00 118.00 1.00 7.00 -- 111.00-125.00-180.00 27
12 \w 53.00 98.00 1.00 7.00 -- 111.00 -94.00-180.00 45
13 \w 44.00 83.00 1.00 7.00 -- 111.00-125.00-180.00 39
14 \w 42.00 71.00 1.00 7.00 -- 111.00-125.00 -90.00 29
15 \w 38.00 86.00 1.00 7.00 -- 111.00 -77.00 -60.00 48
16 \w 115.00 142.00 1.00 7.00 -- 111.00 -77.00 0.00 27
17 \w 141.00 167.00 1.00 7.00 -- 111.00 15.00 60.00 26
18 \w 95.00 140.00 1.00 7.00 -- 111.00 125.00 30.00 45
19 \w 95.00 150.00 1.00 7.00 -- 111.00 125.00 0.00 55
20 \w 129.00 176.00 1.00 7.00 -- 111.00 125.00 -90.00 47
21 \w 102.00 128.00 1.00 7.00 -- 111.00 125.00 -90.00 26
22 \w 68.00 115.00 1.00 7.00 -- 111.00 15.00 60.00 47
23 \w 57.00 129.00 1.00 7.00 -- 111.00 -61.00 150.00 72
24 \w 78.00 108.00 1.00 7.00 -- 111.00 -94.00 120.00 30
25 \w 73.00 121.00 1.00 7.00 -- 111.00-125.00 90.00 48
26 \w 70.00 121.00 1.00 7.00 -- 111.00-125.00 60.00 51
27 \w 58.00 99.00 1.00 7.00 -- 111.00 -45.00 0.00 41
28 \w 47.00 91.00 1.00 7.00 -- 111.00 -30.00 -30.00 44
29 \w 44.00 91.00 1.00 7.00 -- 111.00 -30.00 60.00 47
30 \w 48.00 73.00 1.00 7.00 -- 111.00 -30.00 150.00 25
31 \w 36.00 82.00 1.00 7.00 -- 111.00 -30.00 120.00 46
32 \w 31.00 64.00 1.00 7.00 -- 111.00 -94.00 120.00 33
33 \w 43.00 112.00 1.00 7.00 -- 111.00-125.00 120.00 69
34 \w 37.00 66.00 1.00 7.00 -- 111.00 -77.00 0.00 29
35 \w 31.00 109.00 1.00 7.00 -- 111.00 -94.00 -60.00 78
36 \w 41.00 90.00 1.00 7.00 -- 111.00 -30.00-150.00 49
37 \w 144.00 171.00 1.00 7.00 -- 111.00 0.00-150.00 27
38 \w 24.00 118.00 1.00 7.00 -- 111.00 0.00-150.00 94
39 \w -111.00 -23.00 1.00 1.75 -- -41.52 -37.00 -90.00 88
40 \w -17.00 12.00 1.00 1.75 -- 41.52 -72.00 26.00 29
41 \w -36.00 -7.00 1.00 1.75 -- 2.00 96.00 99.17 29
42 \w -88.00 -15.00 1.00 1.75 -- -41.52 -57.00-180.00 73
43 \w -111.00 -17.00 1.00 1.75 -- -41.52 -57.00 90.00 94
44 \w 7.00 32.00 1.00 1.75 -- 41.52 86.00 -4.30 25
45 \w 14.00 40.00 1.00 1.75 -- 46.00 81.00 158.00 26
46 \w 17.00 42.00 1.00 1.75 -- 50.00 82.00 66.63 25
47 \w 18.00 43.00 1.00 1.75 -- 50.00 80.00-108.63 25
48 \w 18.00 43.00 1.00 1.75 -- 50.00 81.00 10.10 25
49 \w 22.00 47.00 1.00 1.75 -- 54.00 78.00 -71.38 25
50 \w 22.00 47.00 1.00 1.75 -- 54.00 78.00-167.42 25
51 \w 36.00 87.00 1.00 1.75 -- 66.00 77.00 -12.54 51
52 \w 92.00 140.00 1.00 1.75 -- 66.00 77.00 77.76 48
53 \w 35.00 86.00 1.00 1.75 -- 66.00 77.00 77.76 51
54 \w 35.00 69.00 1.00 1.75 -- 66.00 77.00 45.61 34
55 \w 35.00 69.00 1.00 1.75 -- 66.00 76.00-144.64 34
56 \w 72.00 132.00 1.00 1.75 -- 66.00 77.00 45.61 60
57 \w 35.00 66.00 1.00 1.75 -- 66.00 77.00 139.40 31
58 \w 39.00 65.00 1.00 1.75 -- 70.00 77.00 -80.22 26
59 \w 39.00 68.00 1.00 1.75 -- 70.00 75.00 -51.03 29
60 \w 40.00 65.00 1.00 1.75 -- 70.00 76.00-110.06 25
61 \w 39.00 71.00 1.00 1.75 -- 70.00 76.00 21.65 32
62 \w 123.00 148.00 1.00 1.75 -- 74.00 77.00 90.47 25
63 \w 43.00 83.00 1.00 1.75 -- 74.00 77.00 90.47 40
64 \w 46.00 86.00 1.00 1.75 -- 74.00 68.00 177.66 40
65 \w 72.00 105.00 1.00 7.00 -- 102.00 70.00 -46.37 33
66 \w 83.00 136.00 1.00 7.00 -- 111.00 61.00 90.00 53
67 \w 84.00 115.00 1.00 7.00 -- 111.00 61.00 60.00 31
68 \w 83.00 137.00 1.00 7.00 -- 111.00 61.00-180.00 54
69 \w 80.00 109.00 1.00 7.00 -- 111.00 77.00-150.00 29
70 \w 128.00 172.00 1.00 7.00 -- 111.00 61.00 150.00 44
71 \w 83.00 164.00 1.00 7.00 -- 111.00 61.00-150.00 81
72 \w 83.00 124.00 1.00 7.00 -- 111.00 61.00 150.00 41
73 \w 80.00 121.00 1.00 7.00 -- 111.00 77.00 30.00 41
74 \w 84.00 131.00 1.00 7.00 -- 111.00 61.00 120.00 47
75 \w 80.00 106.00 1.00 7.00 -- 111.00 77.00 -30.00 26
76 \w 84.00 118.00 1.00 7.00 -- 111.00 59.00 74.95 34
77 \w 83.00 147.00 1.00 7.00 -- 111.00 61.00 -90.00 64
78 \w 83.00 162.00 1.00 7.00 -- 111.00 61.00-120.00 79
79 \w 80.00 151.00 1.00 7.00 -- 111.00 77.00 -90.00 71
80 \w 83.00 157.00 1.00 7.00 -- 111.00 61.00 -60.00 74
81 \w 132.00 159.00 1.00 7.00 -- 111.00 61.00 0.00 27
82 \w 83.00 136.00 1.00 7.00 -- 111.00 61.00 30.00 53
83 \w 84.00 111.00 1.00 7.00 -- 111.00 61.00 0.00 27
84 \w 80.00 107.00 1.00 7.00 -- 111.00 77.00 120.00 27
85 \w 81.00 112.00 1.00 7.00 -- 111.00 72.00 156.00 31
86 \w 80.00 107.00 1.00 7.00 -- 111.00 77.00-180.00 27
87 \w 80.00 106.00 1.00 7.00 -- 111.00 77.00 90.00 26
88 \w 128.00 153.00 1.00 7.00 -- 111.00 77.00-120.00 25
89 \w 84.00 150.00 1.00 7.00 -- 111.00 61.00 -30.00 66
90 \w 80.00 117.00 1.00 7.00 -- 111.00 77.00-120.00 37
91 \w 80.00 131.00 1.00 7.00 -- 111.00 77.00 0.00 51
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.1205865000
_diffrn_orient_matrix_UB_12 -0.0017825000
_diffrn_orient_matrix_UB_13 -0.0010977000
_diffrn_orient_matrix_UB_21 -0.0057353000
_diffrn_orient_matrix_UB_22 -0.0663423000
_diffrn_orient_matrix_UB_23 0.0626274000
_diffrn_orient_matrix_UB_31 -0.0152898000
_diffrn_orient_matrix_UB_32 -0.0991644000
_diffrn_orient_matrix_UB_33 -0.0459190000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 11368
_reflns_number_total 12411
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 74.33
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection 'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'XT (Sheldrick, 2015)'
_refine_diff_density_max 2.376
_refine_diff_density_min -1.122
_refine_diff_density_rms 0.088
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.096
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1014
_refine_ls_number_reflns 12411
_refine_ls_number_restraints 791
_refine_ls_R_factor_all 0.0553
_refine_ls_R_factor_gt 0.0511
_refine_ls_restrained_S_all 1.085
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+6.7545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1475
_refine_ls_wR_factor_ref 0.1509
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Restrained distances
F11-F10 \\sim F11-F12 \\sim F10-F12 \\sim F12A-F10A \\sim F12A-F11A \\sim
F10A-F11A
with sigma of 0.04
C46-F11 \\sim C46-F10 \\sim C46-F12 \\sim C46-F12A \\sim C46-F10A \\sim
C46-F11A
with sigma of 0.02
F22-F23 \\sim F23-F24 \\sim F24A-F23A \\sim F24A-F22A
with sigma of 0.04
C62-F22 \\sim C62-F23 \\sim C62-F24 \\sim C62-F24A \\sim C62-F23A \\sim
C62-F22A
with sigma of 0.02
F17-F16 \\sim F16A-F18A
with sigma of 0.04
C54-F17 \\sim C54-F18 \\sim C54-F16 \\sim C54-F16A \\sim C54-F18A \\sim
C54-F17A
with sigma of 0.02
F13-F14 \\sim F14-F15 \\sim F14A-F15A \\sim F14A-F13A \\sim F15A-F13A
with sigma of 0.04
C53-F13 \\sim C53-F14 \\sim C53-F15 \\sim C53-F14A \\sim C53-F15A \\sim
C53-F13A
with sigma of 0.02
F1-F2 \\sim F1-F3 \\sim F3A-F2A \\sim F3A-F1A \\sim F2A-F1A \\sim F2-F3
with sigma of 0.04
C37-F1 \\sim C37-F3A \\sim C37-F2A \\sim C37-F2 \\sim C37-F3 \\sim C37-F1A
with sigma of 0.02
F9-F8 \\sim F9-F7 \\sim F8-F7 \\sim F7A-F8A \\sim F7A-F9A \\sim F8A-F9A
with sigma of 0.04
C45-F9 \\sim C45-F8 \\sim C45-F7 \\sim C45-F7A \\sim C45-F8A \\sim C45-F9A
with sigma of 0.02
C4A-C2A \\sim C4-C2
with sigma of 0.02
C1A-C2A \\sim C1-C2
with sigma of 0.02
C3-C2 \\sim C3A-C2A
with sigma of 0.02
3. Rigid bond restraints
F1, F2, F3, F1A, F2A, F3A
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C46 \\sim F10 \\sim F11 \\sim F12 \\sim F10A \\sim F11A \\sim F12A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C62 \\sim F22 \\sim F23 \\sim F24 \\sim F22A \\sim F23A \\sim F24A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C54 \\sim F16 \\sim F17 \\sim F18 \\sim F16A \\sim F17A \\sim F18A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C53 \\sim F13 \\sim F14 \\sim F15 \\sim F13A \\sim F14A \\sim F15A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C37 \\sim F1 \\sim F2 \\sim F3 \\sim F1A \\sim F2A \\sim F3A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C45 \\sim F7 \\sim F8 \\sim F9 \\sim F7A \\sim F8A \\sim F9A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C4) = Uanis(C4A)
5. Rigid body (RIGU) restrains
C46, F10, F11, F12, F10A, F11A, F12A
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C62, F22, F23, F24, F22A, F23A, F24A
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C54, F16, F17, F18, F16A, F17A, F18A
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C53, F13, F14, F15, F13A, F14A, F15A
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C37, F1, F2, F3, F1A, F2A, F3A
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C45, F7, F8, F9, F7A, F8A, F9A
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(1)
Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=
Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(3)
Sof(F10)=Sof(F11)=Sof(F12)=FVAR(3)
Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(4)
Sof(F22)=Sof(F23)=Sof(F24)=FVAR(4)
Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(5)
Sof(F16)=Sof(F17)=Sof(F18)=FVAR(5)
Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(6)
Sof(F13)=Sof(F14)=Sof(F15)=FVAR(6)
Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(7)
Sof(F7)=Sof(F8)=Sof(F9)=FVAR(7)
7.a Ternary CH refined with riding coordinates:
C7(H7), C13(H13), C19(H19), C25(H25)
7.b Secondary CH2 refined with riding coordinates:
C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
H11B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,
H28B), C29(H29A,H29B), C30(H30A,H30B)
7.c Aromatic/amide H refined with riding coordinates:
C32(H32), C34(H34), C36(H36), C40(H40), C42(H42), C44(H44), C48(H48),
C50(H50), C52(H52), C56(H56), C58(H58), C60(H60)
7.d X=CH2 refined with riding coordinates:
C1(H1A,H1B), C1A(H1AA,H1AB)
7.e Idealised Me refined as rotating group:
C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.68493(2) 0.69602(2) 0.25302(2) 0.03625(10) Uani 1 1 d . . . . .
P1 P 0.80208(7) 0.76903(7) 0.33001(4) 0.03149(19) Uani 1 1 d . . . . .
P2 P 0.76701(7) 0.80741(7) 0.18261(4) 0.03152(19) Uani 1 1 d . . . . .
C5 C 0.8775(3) 0.8867(3) 0.29887(18) 0.0347(7) Uani 1 1 d . . . . .
H5A H 0.841083 0.947856 0.311114 0.042 Uiso 1 1 calc R . . . .
H5B H 0.948662 0.896770 0.320558 0.042 Uiso 1 1 calc R . . . .
C6 C 0.8880(3) 0.8777(3) 0.22196(18) 0.0355(7) Uani 1 1 d . . . . .
H6A H 0.949328 0.840376 0.210762 0.043 Uiso 1 1 calc R . . . .
H6B H 0.900483 0.947740 0.203916 0.043 Uiso 1 1 calc R . . . .
C7 C 0.9038(3) 0.6878(3) 0.35731(18) 0.0370(8) Uani 1 1 d . . . . .
H7 H 0.955916 0.732424 0.387178 0.044 Uiso 1 1 calc R . . . .
C8 C 0.9638(4) 0.6485(4) 0.2972(2) 0.0531(11) Uani 1 1 d . . . . .
H8A H 0.913233 0.609451 0.264420 0.064 Uiso 1 1 calc R . . . .
H8B H 1.000444 0.708208 0.274291 0.064 Uiso 1 1 calc R . . . .
C9 C 1.0448(4) 0.5784(4) 0.3203(3) 0.0667(15) Uani 1 1 d . . . . .
H9A H 1.079890 0.551000 0.280427 0.080 Uiso 1 1 calc R . . . .
H9B H 1.099525 0.619597 0.349261 0.080 Uiso 1 1 calc R . . . .
C10 C 0.9937(4) 0.4889(4) 0.3591(3) 0.0606(12) Uani 1 1 d . . . . .
H10A H 0.941935 0.444907 0.329478 0.073 Uiso 1 1 calc R . . . .
H10B H 1.048204 0.445899 0.374040 0.073 Uiso 1 1 calc R . . . .
C11 C 0.9387(4) 0.5294(4) 0.4195(3) 0.0623(13) Uani 1 1 d . . . . .
H11A H 0.991461 0.569148 0.450522 0.075 Uiso 1 1 calc R . . . .
H11B H 0.903911 0.470345 0.443897 0.075 Uiso 1 1 calc R . . . .
C12 C 0.8557(4) 0.5992(4) 0.3985(3) 0.0585(12) Uani 1 1 d . . . . .
H12A H 0.798795 0.557416 0.371502 0.070 Uiso 1 1 calc R . . . .
H12B H 0.823865 0.627632 0.439269 0.070 Uiso 1 1 calc R . . . .
C13 C 0.7417(3) 0.8108(3) 0.40876(18) 0.0365(8) Uani 1 1 d . . . . .
H13 H 0.708396 0.746333 0.429215 0.044 Uiso 1 1 calc R . . . .
C14 C 0.8198(3) 0.8652(3) 0.46187(18) 0.0397(8) Uani 1 1 d . . . . .
H14A H 0.854401 0.930342 0.444123 0.048 Uiso 1 1 calc R . . . .
H14B H 0.875189 0.820236 0.471723 0.048 Uiso 1 1 calc R . . . .
C15 C 0.7624(4) 0.8897(4) 0.5271(2) 0.0464(9) Uani 1 1 d . . . . .
H15A H 0.735211 0.824108 0.547603 0.056 Uiso 1 1 calc R . . . .
H15B H 0.813243 0.929099 0.559595 0.056 Uiso 1 1 calc R . . . .
C16 C 0.6709(4) 0.9526(4) 0.5138(2) 0.0519(11) Uani 1 1 d . . . . .
H16A H 0.632739 0.962412 0.556152 0.062 Uiso 1 1 calc R . . . .
H16B H 0.698988 1.021849 0.498749 0.062 Uiso 1 1 calc R . . . .
C17 C 0.5945(4) 0.8987(4) 0.4602(2) 0.0522(11) Uani 1 1 d . . . . .
H17A H 0.538116 0.942894 0.451009 0.063 Uiso 1 1 calc R . . . .
H17B H 0.561027 0.832542 0.477122 0.063 Uiso 1 1 calc R . . . .
C18 C 0.6518(3) 0.8773(3) 0.3949(2) 0.0439(9) Uani 1 1 d . . . . .
H18A H 0.681204 0.943655 0.376218 0.053 Uiso 1 1 calc R . . . .
H18B H 0.601145 0.840550 0.361253 0.053 Uiso 1 1 calc R . . . .
C19 C 0.8078(3) 0.7436(3) 0.10398(17) 0.0339(7) Uani 1 1 d . . . . .
H19 H 0.741452 0.717040 0.078189 0.041 Uiso 1 1 calc R . . . .
C20 C 0.8653(4) 0.6493(3) 0.11779(19) 0.0425(9) Uani 1 1 d . . . . .
H20A H 0.822044 0.602341 0.147160 0.051 Uiso 1 1 calc R . . . .
H20B H 0.933498 0.672080 0.141453 0.051 Uiso 1 1 calc R . . . .
C21 C 0.8849(4) 0.5916(3) 0.0510(2) 0.0491(10) Uani 1 1 d . . . . .
H21A H 0.923582 0.531749 0.060266 0.059 Uiso 1 1 calc R . . . .
H21B H 0.816279 0.564779 0.029123 0.059 Uiso 1 1 calc R . . . .
C22 C 0.9484(4) 0.6622(3) 0.0036(2) 0.0474(10) Uani 1 1 d . . . . .
H22A H 0.955704 0.624218 -0.040020 0.057 Uiso 1 1 calc R . . . .
H22B H 1.020090 0.682590 0.023162 0.057 Uiso 1 1 calc R . . . .
C23 C 0.8948(4) 0.7590(3) -0.00835(19) 0.0443(9) Uani 1 1 d . . . . .
H23A H 0.827282 0.739086 -0.033494 0.053 Uiso 1 1 calc R . . . .
H23B H 0.940530 0.806090 -0.036275 0.053 Uiso 1 1 calc R . . . .
C24 C 0.8731(3) 0.8159(3) 0.05802(19) 0.0421(9) Uani 1 1 d . . . . .
H24A H 0.940953 0.842469 0.081009 0.050 Uiso 1 1 calc R . . . .
H24B H 0.834590 0.875778 0.048577 0.050 Uiso 1 1 calc R . . . .
C25 C 0.6877(3) 0.9080(3) 0.15346(19) 0.0406(8) Uani 1 1 d . . . . .
H25 H 0.731966 0.951298 0.121777 0.049 Uiso 1 1 calc R . . . .
C26 C 0.5908(5) 0.8598(5) 0.1147(3) 0.0785(19) Uani 1 1 d . . . . .
H26A H 0.548429 0.811752 0.143779 0.094 Uiso 1 1 calc R . . . .
H26B H 0.612711 0.818855 0.075306 0.094 Uiso 1 1 calc R . . . .
C27 C 0.5220(5) 0.9406(5) 0.0900(3) 0.0745(17) Uani 1 1 d . . . . .
H27A H 0.561250 0.983950 0.056838 0.089 Uiso 1 1 calc R . . . .
H27B H 0.457312 0.904989 0.067331 0.089 Uiso 1 1 calc R . . . .
C28 C 0.4921(4) 1.0081(4) 0.1479(3) 0.0625(13) Uani 1 1 d . . . . .
H28A H 0.447541 0.965757 0.179165 0.075 Uiso 1 1 calc R . . . .
H28B H 0.450502 1.061742 0.130834 0.075 Uiso 1 1 calc R . . . .
C29 C 0.5895(5) 1.0593(5) 0.1849(4) 0.0824(19) Uani 1 1 d . . . . .
H29A H 0.568418 1.102220 0.223528 0.099 Uiso 1 1 calc R . . . .
H29B H 0.631089 1.105573 0.154320 0.099 Uiso 1 1 calc R . . . .
C30 C 0.6584(4) 0.9797(4) 0.2106(3) 0.0626(14) Uani 1 1 d . . . . .
H30A H 0.723544 1.016137 0.232257 0.075 Uiso 1 1 calc R . . . .
H30B H 0.619705 0.938265 0.244978 0.075 Uiso 1 1 calc R . . . .
C1 C 0.5745(6) 0.6122(7) 0.3260(3) 0.0572(19) Uani 0.717(8) 1 d D . P A 1
H1A H 0.542553 0.674713 0.328334 0.069 Uiso 0.717(8) 1 calc R . P A 1
H1B H 0.603914 0.587227 0.365572 0.069 Uiso 0.717(8) 1 calc R . P A 1
C2 C 0.5781(7) 0.5602(7) 0.2677(5) 0.053(2) Uani 0.717(8) 1 d D . P A 1
C3 C 0.5340(8) 0.5949(8) 0.2046(6) 0.059(2) Uani 0.717(8) 1 d D . P A 1
H3A H 0.580567 0.653780 0.188704 0.088 Uiso 0.717(8) 1 calc GR . P A 1
H3B H 0.463806 0.616057 0.212791 0.088 Uiso 0.717(8) 1 calc GR . P A 1
H3C H 0.528245 0.538017 0.170366 0.088 Uiso 0.717(8) 1 calc GR . P A 1
C4 C 0.6295(8) 0.4612(6) 0.2602(6) 0.086(3) Uani 0.717(8) 1 d D . P A 1
H4A H 0.678244 0.466152 0.222592 0.129 Uiso 0.717(8) 1 calc GR . P A 1
H4B H 0.574908 0.402554 0.251388 0.129 Uiso 0.717(8) 1 calc GR . P A 1
H4C H 0.668566 0.450914 0.301896 0.129 Uiso 0.717(8) 1 calc GR . P A 1
C1A C 0.590(3) 0.585(2) 0.1797(10) 0.078(7) Uani 0.283(8) 1 d D . P A 2
H1AA H 0.653019 0.554593 0.172710 0.094 Uiso 0.283(8) 1 calc R . P A 2
H1AB H 0.555835 0.613988 0.143188 0.094 Uiso 0.283(8) 1 calc R . P A 2
C2A C 0.5483(15) 0.5869(17) 0.2401(14) 0.058(6) Uani 0.283(8) 1 d D . P A 2
C3A C 0.592(2) 0.545(2) 0.3001(16) 0.068(8) Uani 0.283(8) 1 d D . P A 2
H3AA H 0.642394 0.598530 0.323115 0.102 Uiso 0.283(8) 1 calc GR . P A 2
H3AB H 0.629277 0.485496 0.286863 0.102 Uiso 0.283(8) 1 calc GR . P A 2
H3AC H 0.535336 0.522973 0.330576 0.102 Uiso 0.283(8) 1 calc GR . P A 2
C4A C 0.4519(17) 0.6441(15) 0.2512(14) 0.086(3) Uani 0.283(8) 1 d D . P A 2
H4AA H 0.457327 0.679447 0.295860 0.129 Uiso 0.283(8) 1 calc GR . P A 2
H4AB H 0.387855 0.594458 0.248237 0.129 Uiso 0.283(8) 1 calc GR . P A 2
H4AC H 0.448360 0.695221 0.216550 0.129 Uiso 0.283(8) 1 calc GR . P A 2
F4 F 0.5796(2) 0.3939(3) 0.07149(18) 0.0831(11) Uani 1 1 d . . . . .
F5 F 0.4779(2) 0.3552(2) -0.01284(14) 0.0659(8) Uani 1 1 d . . . . .
F6 F 0.5079(3) 0.2371(2) 0.05236(19) 0.0866(12) Uani 1 1 d . . . . .
F19 F 0.2674(2) -0.0202(3) 0.02308(13) 0.0635(7) Uani 1 1 d . . . . .
F20 F 0.1017(2) -0.0356(2) 0.03566(14) 0.0592(7) Uani 1 1 d . . . . .
F21 F 0.1850(4) -0.1657(2) 0.05052(16) 0.0920(13) Uani 1 1 d . . . . .
C31 C 0.2722(2) 0.3121(2) 0.18129(16) 0.0270(6) Uani 1 1 d . . . . .
C32 C 0.2338(3) 0.4067(3) 0.17189(17) 0.0310(7) Uani 1 1 d . . . . .
H32 H 0.177847 0.425518 0.199088 0.037 Uiso 1 1 calc R . . . .
C33 C 0.2746(3) 0.4743(3) 0.12411(19) 0.0346(7) Uani 1 1 d . . . . .
C34 C 0.3564(3) 0.4509(3) 0.08371(18) 0.0357(8) Uani 1 1 d . . . . .
H34 H 0.383361 0.496568 0.050346 0.043 Uiso 1 1 calc R . . . .
C35 C 0.3980(3) 0.3584(3) 0.09352(18) 0.0332(7) Uani 1 1 d . . . . .
C36 C 0.3574(3) 0.2911(3) 0.14132(17) 0.0311(7) Uani 1 1 d . . . . .
H36 H 0.388143 0.228862 0.147182 0.037 Uiso 1 1 calc R . . . .
C37 C 0.2315(3) 0.5754(3) 0.1164(2) 0.0451(9) Uani 1 1 d D U . . .
C38 C 0.4904(3) 0.3346(3) 0.0523(2) 0.0452(9) Uani 1 1 d . . . . .
C39 C 0.3068(3) 0.2737(3) 0.30583(17) 0.0293(7) Uani 1 1 d . . . . .
C40 C 0.2860(3) 0.3571(3) 0.34829(18) 0.0329(7) Uani 1 1 d . . . . .
H40 H 0.222811 0.387806 0.341051 0.039 Uiso 1 1 calc R . . . .
C41 C 0.3545(3) 0.3966(3) 0.40069(19) 0.0381(8) Uani 1 1 d . . . . .
C42 C 0.4476(3) 0.3544(3) 0.4134(2) 0.0410(8) Uani 1 1 d . . . . .
H42 H 0.494097 0.380569 0.449570 0.049 Uiso 1 1 calc R . . . .
C43 C 0.4703(3) 0.2728(3) 0.37135(19) 0.0399(8) Uani 1 1 d . . . . .
C44 C 0.4022(3) 0.2337(3) 0.31876(18) 0.0340(7) Uani 1 1 d . . . . .
H44 H 0.420855 0.178076 0.290682 0.041 Uiso 1 1 calc R . . . .
C45 C 0.3311(3) 0.4878(3) 0.4440(2) 0.0506(10) Uani 1 1 d D U . . .
C46 C 0.5725(3) 0.2275(4) 0.3819(2) 0.0534(10) Uani 1 1 d D U . . .
C47 C 0.1047(3) 0.2396(2) 0.25700(17) 0.0299(7) Uani 1 1 d . . . . .
C48 C 0.0303(3) 0.2573(3) 0.20766(18) 0.0346(7) Uani 1 1 d . . . . .
H48 H 0.053738 0.273326 0.163754 0.042 Uiso 1 1 calc R . . . .
C49 C -0.0778(3) 0.2522(3) 0.2207(2) 0.0414(8) Uani 1 1 d . . . . .
C50 C -0.1152(3) 0.2258(3) 0.2833(2) 0.0421(9) Uani 1 1 d . . . . .
H50 H -0.188528 0.221234 0.292157 0.050 Uiso 1 1 calc R . . . .
C51 C -0.0435(3) 0.2061(3) 0.33274(19) 0.0365(8) Uani 1 1 d . . . . .
C52 C 0.0646(3) 0.2136(3) 0.31998(18) 0.0319(7) Uani 1 1 d . . . . .
H52 H 0.112185 0.200628 0.355130 0.038 Uiso 1 1 calc R . . . .
C53 C -0.1514(3) 0.2758(5) 0.1654(3) 0.0683(13) Uani 1 1 d D U . . .
C54 C -0.0797(3) 0.1799(3) 0.4018(2) 0.0514(10) Uani 1 1 d D U . . .
C55 C 0.2328(3) 0.1121(3) 0.21892(17) 0.0298(7) Uani 1 1 d . . . . .
C56 C 0.2139(3) 0.0739(3) 0.15241(18) 0.0315(7) Uani 1 1 d . . . . .
H56 H 0.205602 0.121411 0.118162 0.038 Uiso 1 1 calc R . . . .
C57 C 0.2069(3) -0.0313(3) 0.13474(19) 0.0363(8) Uani 1 1 d . . . . .
C58 C 0.2189(3) -0.1029(3) 0.1827(2) 0.0422(9) Uani 1 1 d . . . . .
H58 H 0.214572 -0.174616 0.170472 0.051 Uiso 1 1 calc R . . . .
C59 C 0.2373(3) -0.0678(3) 0.2489(2) 0.0422(9) Uani 1 1 d . . . . .
C60 C 0.2437(3) 0.0380(3) 0.26663(19) 0.0365(8) Uani 1 1 d . . . . .
H60 H 0.255791 0.060084 0.312591 0.044 Uiso 1 1 calc R . . . .
C61 C 0.1910(4) -0.0644(3) 0.0617(2) 0.0462(9) Uani 1 1 d . . . . .
C62 C 0.2524(5) -0.1412(3) 0.3027(2) 0.0641(13) Uani 1 1 d D U . . .
B1 B 0.2296(3) 0.2345(3) 0.24066(19) 0.0283(7) Uani 1 1 d . . . . .
F1 F 0.2825(8) 0.6485(4) 0.1545(5) 0.119(4) Uani 0.726(14) 1 d D U P B 1
F2 F 0.1316(5) 0.5719(6) 0.1309(6) 0.110(4) Uani 0.726(14) 1 d D U P B 1
F3 F 0.2355(7) 0.6082(4) 0.0549(2) 0.084(3) Uani 0.726(14) 1 d D U P B 1
F7 F 0.3895(4) 0.5743(2) 0.4296(2) 0.0858(15) Uani 0.929(6) 1 d D U P C 1
F8 F 0.2302(3) 0.5015(3) 0.4436(2) 0.0780(13) Uani 0.929(6) 1 d D U P C 1
F9 F 0.3553(3) 0.4761(3) 0.50981(14) 0.0651(10) Uani 0.929(6) 1 d D U P C 1
F10 F 0.6336(15) 0.2767(19) 0.4287(11) 0.143(8) Uani 0.46(3) 1 d D U P D 1
F11 F 0.6317(13) 0.2295(16) 0.3291(6) 0.080(4) Uani 0.46(3) 1 d D U P D 1
F12 F 0.5585(14) 0.1290(9) 0.3945(11) 0.106(6) Uani 0.46(3) 1 d D U P D 1
F13 F -0.2468(11) 0.290(2) 0.1863(13) 0.090(5) Uani 0.57(6) 1 d D U P E 1
F14 F -0.1159(15) 0.353(2) 0.1288(15) 0.115(6) Uani 0.57(6) 1 d D U P E 1
F15 F -0.1659(18) 0.1900(19) 0.1220(12) 0.111(5) Uani 0.57(6) 1 d D U P E 1
F16 F -0.101(3) 0.2643(10) 0.4361(15) 0.091(8) Uani 0.33(3) 1 d D U P F 1
F17 F -0.024(3) 0.120(3) 0.4366(18) 0.069(7) Uani 0.33(3) 1 d D U P F 1
F18 F -0.1791(11) 0.1289(12) 0.3960(13) 0.049(4) Uani 0.33(3) 1 d D U P F 1
F22 F 0.333(3) -0.195(3) 0.2849(15) 0.096(11) Uani 0.113(9) 1 d D U P G 1
F23 F 0.278(4) -0.103(2) 0.3627(10) 0.093(11) Uani 0.113(9) 1 d D U P G 1
F24 F 0.165(2) -0.204(3) 0.306(2) 0.116(13) Uani 0.113(9) 1 d D U P G 1
F1A F 0.2970(12) 0.6488(10) 0.0937(13) 0.097(8) Uani 0.274(14) 1 d D U P B 2
F2A F 0.2013(18) 0.6182(10) 0.1726(6) 0.076(6) Uani 0.274(14) 1 d D U P B 2
F3A F 0.1472(16) 0.5691(12) 0.0799(13) 0.112(9) Uani 0.274(14) 1 d D U P B 2
F7A F 0.409(3) 0.541(3) 0.480(2) 0.090(13) Uani 0.071(6) 1 d D U P C 2
F8A F 0.297(4) 0.557(2) 0.4021(15) 0.073(10) Uani 0.071(6) 1 d D U P C 2
F9A F 0.254(3) 0.466(4) 0.486(2) 0.104(13) Uani 0.071(6) 1 d D U P C 2
F10A F 0.6083(9) 0.2357(13) 0.4438(4) 0.082(3) Uani 0.54(3) 1 d D U P D 2
F11A F 0.6451(13) 0.2696(17) 0.3439(9) 0.121(6) Uani 0.54(3) 1 d D U P D 2
F12A F 0.5643(14) 0.1280(8) 0.3682(9) 0.107(5) Uani 0.54(3) 1 d D U P D 2
F13A F -0.2507(11) 0.269(2) 0.1854(15) 0.063(5) Uani 0.43(6) 1 d D U P E 2
F14A F -0.128(2) 0.3768(13) 0.1519(19) 0.102(6) Uani 0.43(6) 1 d D U P E 2
F15A F -0.149(2) 0.221(3) 0.1077(10) 0.108(6) Uani 0.43(6) 1 d D U P E 2
F16A F -0.0459(14) 0.2556(6) 0.4492(4) 0.083(3) Uani 0.67(3) 1 d D U P F 2
F17A F -0.0328(13) 0.1000(8) 0.4243(7) 0.054(2) Uani 0.67(3) 1 d D U P F 2
F18A F -0.1818(6) 0.1535(16) 0.4069(10) 0.105(4) Uani 0.67(3) 1 d D U P F 2
F22A F 0.2420(6) -0.2391(2) 0.28235(19) 0.093(2) Uani 0.887(9) 1 d D U P G 2
F23A F 0.3456(5) -0.1209(4) 0.3338(3) 0.104(2) Uani 0.887(9) 1 d D U P G 2
F24A F 0.1829(5) -0.1351(4) 0.3530(2) 0.103(2) Uani 0.887(9) 1 d D U P G 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.03597(16) 0.03908(16) 0.03181(15) -0.00294(11) 0.00506(11) -0.00281(11)
P1 0.0350(4) 0.0327(4) 0.0276(4) -0.0003(3) 0.0052(3) 0.0076(3)
P2 0.0319(4) 0.0359(5) 0.0279(4) -0.0012(3) 0.0032(3) 0.0097(3)
C5 0.0383(18) 0.0332(18) 0.0324(18) -0.0022(14) 0.0022(14) 0.0049(14)
C6 0.0355(18) 0.0375(19) 0.0331(18) 0.0025(14) 0.0046(14) 0.0019(15)
C7 0.0412(19) 0.041(2) 0.0306(18) -0.0009(15) 0.0029(15) 0.0119(16)
C8 0.067(3) 0.059(3) 0.041(2) 0.0049(19) 0.017(2) 0.035(2)
C9 0.071(3) 0.075(3) 0.064(3) 0.014(3) 0.023(3) 0.046(3)
C10 0.071(3) 0.044(2) 0.071(3) 0.001(2) -0.001(2) 0.028(2)
C11 0.072(3) 0.056(3) 0.065(3) 0.022(2) 0.012(2) 0.028(2)
C12 0.061(3) 0.056(3) 0.065(3) 0.020(2) 0.020(2) 0.026(2)
C13 0.0403(19) 0.0397(19) 0.0307(18) 0.0007(14) 0.0073(15) 0.0097(15)
C14 0.043(2) 0.045(2) 0.0321(18) -0.0037(15) 0.0027(15) 0.0122(16)
C15 0.057(2) 0.053(2) 0.0313(19) -0.0039(17) 0.0056(17) 0.017(2)
C16 0.065(3) 0.059(3) 0.036(2) -0.0025(18) 0.0124(19) 0.027(2)
C17 0.050(2) 0.070(3) 0.042(2) 0.002(2) 0.0135(18) 0.026(2)
C18 0.043(2) 0.056(2) 0.036(2) -0.0009(17) 0.0059(16) 0.0188(18)
C19 0.0383(18) 0.0392(19) 0.0261(16) -0.0015(14) 0.0033(14) 0.0139(15)
C20 0.056(2) 0.041(2) 0.0339(19) 0.0013(16) 0.0056(17) 0.0204(18)
C21 0.067(3) 0.044(2) 0.041(2) -0.0041(17) 0.0070(19) 0.028(2)
C22 0.055(2) 0.054(2) 0.036(2) -0.0068(17) 0.0054(17) 0.025(2)
C23 0.053(2) 0.052(2) 0.0312(19) 0.0005(16) 0.0091(17) 0.0190(19)
C24 0.052(2) 0.043(2) 0.0342(19) 0.0019(16) 0.0113(16) 0.0161(17)
C25 0.044(2) 0.047(2) 0.0350(19) 0.0011(16) 0.0041(16) 0.0201(17)
C26 0.080(4) 0.071(3) 0.089(4) -0.031(3) -0.044(3) 0.047(3)
C27 0.072(3) 0.091(4) 0.069(3) -0.018(3) -0.021(3) 0.055(3)
C28 0.049(3) 0.073(3) 0.073(3) 0.008(3) 0.008(2) 0.033(2)
C29 0.082(4) 0.070(4) 0.101(5) -0.032(3) -0.016(3) 0.047(3)
C30 0.064(3) 0.070(3) 0.059(3) -0.024(2) -0.010(2) 0.038(3)
C1 0.050(4) 0.064(5) 0.053(4) 0.010(3) 0.010(3) -0.020(3)
C2 0.052(5) 0.044(6) 0.058(7) 0.009(4) -0.007(5) -0.022(4)
C3 0.049(5) 0.065(5) 0.057(6) -0.007(5) -0.009(5) -0.014(4)
C4 0.091(6) 0.044(4) 0.117(7) 0.001(4) -0.005(5) -0.015(4)
C1A 0.092(18) 0.071(14) 0.061(14) -0.021(11) -0.019(13) -0.023(13)
C2A 0.049(14) 0.057(14) 0.062(19) 0.008(14) -0.011(13) -0.022(10)
C3A 0.078(16) 0.039(11) 0.09(2) 0.025(15) 0.026(16) 0.015(9)
C4A 0.091(6) 0.044(4) 0.117(7) 0.001(4) -0.005(5) -0.015(4)
F4 0.0374(14) 0.119(3) 0.087(2) -0.036(2) 0.0226(14) -0.0046(15)
F5 0.0789(19) 0.0715(18) 0.0470(15) -0.0029(13) 0.0290(13) 0.0058(15)
F6 0.105(3) 0.0593(18) 0.106(3) 0.0211(17) 0.074(2) 0.0383(17)
F19 0.0608(16) 0.089(2) 0.0397(13) -0.0139(13) 0.0083(12) 0.0097(15)
F20 0.0540(15) 0.0694(17) 0.0524(15) -0.0014(13) -0.0131(12) 0.0029(13)
F21 0.182(4) 0.0356(14) 0.0588(18) -0.0191(13) -0.033(2) 0.0260(19)
C31 0.0265(15) 0.0259(15) 0.0286(16) -0.0038(12) 0.0015(12) 0.0048(12)
C32 0.0312(16) 0.0283(16) 0.0343(17) -0.0055(13) 0.0041(13) 0.0085(13)
C33 0.0380(18) 0.0285(17) 0.0379(19) -0.0017(14) -0.0007(15) 0.0082(14)
C34 0.0402(19) 0.0308(18) 0.0354(18) 0.0028(14) 0.0050(15) 0.0002(14)
C35 0.0314(17) 0.0338(18) 0.0341(18) -0.0041(14) 0.0068(14) 0.0039(14)
C36 0.0303(16) 0.0296(17) 0.0342(17) -0.0006(13) 0.0043(13) 0.0065(13)
C37 0.060(2) 0.0300(18) 0.048(2) 0.0021(15) 0.0005(18) 0.0145(17)
C38 0.046(2) 0.040(2) 0.049(2) 0.0006(17) 0.0200(18) 0.0036(17)
C39 0.0290(16) 0.0305(16) 0.0286(16) 0.0020(13) 0.0059(13) 0.0038(13)
C40 0.0291(16) 0.0340(18) 0.0360(18) -0.0030(14) 0.0050(14) 0.0062(14)
C41 0.0363(19) 0.0390(19) 0.0377(19) -0.0062(15) 0.0043(15) 0.0009(15)
C42 0.0330(18) 0.051(2) 0.037(2) -0.0047(17) 0.0000(15) 0.0005(16)
C43 0.0306(18) 0.052(2) 0.038(2) 0.0009(17) 0.0045(15) 0.0103(16)
C44 0.0307(17) 0.0402(19) 0.0328(18) -0.0005(14) 0.0062(14) 0.0108(14)
C45 0.045(2) 0.052(2) 0.053(2) -0.0187(19) 0.0020(18) 0.0037(18)
C46 0.036(2) 0.081(3) 0.046(2) -0.003(2) -0.0008(16) 0.020(2)
C47 0.0315(17) 0.0243(15) 0.0336(17) -0.0051(13) 0.0053(13) 0.0041(13)
C48 0.0300(17) 0.0394(19) 0.0344(18) -0.0024(14) 0.0054(14) 0.0039(14)
C49 0.0275(17) 0.049(2) 0.047(2) 0.0010(17) 0.0026(15) 0.0028(15)
C50 0.0280(17) 0.046(2) 0.053(2) -0.0006(17) 0.0134(16) 0.0052(15)
C51 0.0352(18) 0.0322(18) 0.043(2) 0.0003(15) 0.0118(15) 0.0048(14)
C52 0.0316(17) 0.0283(16) 0.0362(18) -0.0008(13) 0.0053(14) 0.0053(13)
C53 0.032(2) 0.116(4) 0.060(3) 0.018(3) 0.004(2) 0.014(2)
C54 0.048(2) 0.055(2) 0.052(2) 0.0086(18) 0.0195(19) 0.0045(18)
C55 0.0262(15) 0.0282(16) 0.0355(17) -0.0020(13) 0.0082(13) 0.0048(12)
C56 0.0296(16) 0.0283(16) 0.0369(18) 0.0000(13) 0.0018(13) 0.0046(13)
C57 0.0354(18) 0.0337(18) 0.0397(19) -0.0045(15) 0.0024(15) 0.0055(14)
C58 0.052(2) 0.0255(17) 0.048(2) -0.0031(15) 0.0052(18) 0.0028(16)
C59 0.054(2) 0.0324(19) 0.042(2) 0.0040(16) 0.0095(17) 0.0085(16)
C60 0.044(2) 0.0331(18) 0.0331(18) 0.0000(14) 0.0083(15) 0.0056(15)
C61 0.059(3) 0.034(2) 0.044(2) -0.0067(16) -0.0059(19) 0.0041(18)
C62 0.113(4) 0.034(2) 0.047(2) 0.0030(18) 0.004(2) 0.012(2)
B1 0.0269(17) 0.0278(18) 0.0312(18) -0.0010(14) 0.0061(14) 0.0073(14)
F1 0.154(7) 0.046(3) 0.159(8) -0.051(4) -0.090(7) 0.052(4)
F2 0.073(3) 0.093(5) 0.184(9) 0.075(6) 0.051(4) 0.056(3)
F3 0.152(7) 0.052(3) 0.059(3) 0.019(2) 0.013(3) 0.051(4)
F7 0.129(4) 0.0409(16) 0.083(3) -0.0179(16) 0.049(3) -0.0090(18)
F8 0.0592(18) 0.094(3) 0.081(3) -0.055(2) -0.0089(16) 0.0308(18)
F9 0.073(2) 0.076(2) 0.0433(15) -0.0219(14) 0.0054(13) 0.0036(16)
F10 0.080(9) 0.194(14) 0.156(11) -0.116(11) -0.076(9) 0.078(8)
F11 0.047(5) 0.141(11) 0.065(5) 0.030(5) 0.021(4) 0.054(6)
F12 0.059(7) 0.106(6) 0.168(14) 0.084(8) 0.036(8) 0.042(5)
F13 0.039(5) 0.149(14) 0.089(10) 0.039(8) 0.006(6) 0.035(6)
F14 0.044(5) 0.206(10) 0.103(11) 0.095(9) -0.002(6) 0.014(7)
F15 0.080(7) 0.201(10) 0.051(7) -0.034(8) -0.022(6) 0.028(8)
F16 0.150(18) 0.059(6) 0.059(10) -0.008(5) 0.064(11) -0.009(7)
F17 0.048(7) 0.128(17) 0.034(8) 0.016(10) 0.002(5) 0.009(11)
F18 0.040(5) 0.047(7) 0.061(8) 0.026(4) 0.025(5) 0.003(4)
F22 0.153(19) 0.09(2) 0.061(15) 0.043(14) 0.018(16) 0.065(17)
F23 0.19(3) 0.048(14) 0.044(10) 0.011(9) -0.009(14) 0.014(17)
F24 0.137(13) 0.07(2) 0.14(3) 0.05(2) -0.011(18) -0.019(13)
F1A 0.094(9) 0.047(7) 0.16(2) 0.047(11) 0.059(11) 0.022(6)
F2A 0.131(15) 0.048(7) 0.059(6) 0.000(5) 0.024(7) 0.052(9)
F3A 0.128(12) 0.049(8) 0.161(17) -0.042(11) -0.091(13) 0.047(9)
F7A 0.091(19) 0.07(2) 0.10(3) -0.04(2) -0.031(17) 0.004(15)
F8A 0.10(3) 0.043(16) 0.071(16) -0.032(10) -0.014(14) 0.029(16)
F9A 0.10(2) 0.11(3) 0.11(3) -0.01(2) 0.053(18) 0.014(19)
F10A 0.048(4) 0.164(9) 0.045(3) 0.009(4) -0.004(3) 0.051(5)
F11A 0.054(6) 0.182(14) 0.143(11) 0.073(10) 0.055(8) 0.053(7)
F12A 0.090(9) 0.093(5) 0.144(11) -0.028(6) -0.057(8) 0.057(5)
F13A 0.027(5) 0.088(8) 0.073(10) -0.004(7) -0.005(5) 0.003(5)
F14A 0.064(8) 0.136(7) 0.114(15) 0.079(8) -0.005(8) 0.015(6)
F15A 0.081(10) 0.212(14) 0.041(6) 0.001(8) -0.008(5) 0.066(11)
F16A 0.139(8) 0.067(3) 0.046(3) -0.001(2) 0.036(4) 0.016(4)
F17A 0.055(4) 0.058(3) 0.049(6) 0.016(3) 0.007(3) 0.003(3)
F18A 0.042(3) 0.192(12) 0.091(7) 0.069(8) 0.034(3) 0.033(4)
F22A 0.193(6) 0.0275(16) 0.061(2) 0.0083(14) 0.007(3) 0.018(2)
F23A 0.146(4) 0.075(3) 0.093(4) 0.034(3) -0.039(3) 0.020(3)
F24A 0.176(5) 0.077(3) 0.063(3) 0.030(2) 0.047(3) 0.031(3)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.2238(9) . ?
Rh1 P2 2.2400(9) . ?
Rh1 C1 2.262(6) . ?
Rh1 C2 2.136(8) . ?
Rh1 C3 2.368(9) . ?
Rh1 H3A 1.8489 . ?
Rh1 C1A 2.246(19) . ?
Rh1 C2A 2.12(2) . ?
Rh1 C3A 2.40(2) . ?
Rh1 H3AA 1.9628 . ?
P1 C5 1.847(4) . ?
P1 C7 1.851(4) . ?
P1 C13 1.844(4) . ?
P2 C6 1.844(4) . ?
P2 C19 1.849(3) . ?
P2 C25 1.848(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.536(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.532(5) . ?
C7 C12 1.518(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.530(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.513(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.507(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.531(5) . ?
C13 C18 1.542(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.538(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.522(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.530(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 1.0000 . ?
C19 C20 1.531(5) . ?
C19 C24 1.526(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.535(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.521(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.525(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.530(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.503(7) . ?
C25 C30 1.518(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.534(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.499(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.504(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.530(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C2 1.320(12) . ?
C2 C3 1.474(13) . ?
C2 C4 1.513(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1A H1AA 0.9500 . ?
C1A H1AB 0.9500 . ?
C1A C2A 1.32(2) . ?
C2A C3A 1.46(2) . ?
C2A C4A 1.52(2) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
F4 C38 1.338(5) . ?
F5 C38 1.342(5) . ?
F6 C38 1.314(5) . ?
F19 C61 1.342(5) . ?
F20 C61 1.340(5) . ?
F21 C61 1.320(5) . ?
C31 C32 1.395(5) . ?
C31 C36 1.401(5) . ?
C31 B1 1.642(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(5) . ?
C33 C34 1.381(5) . ?
C33 C37 1.495(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(5) . ?
C35 C36 1.384(5) . ?
C35 C38 1.500(5) . ?
C36 H36 0.9500 . ?
C37 F1 1.296(6) . ?
C37 F2 1.307(6) . ?
C37 F3 1.310(6) . ?
C37 F1A 1.295(10) . ?
C37 F2A 1.309(9) . ?
C37 F3A 1.279(10) . ?
C39 C40 1.399(5) . ?
C39 C44 1.401(5) . ?
C39 B1 1.640(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(5) . ?
C41 C42 1.388(6) . ?
C41 C45 1.498(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(6) . ?
C43 C44 1.388(5) . ?
C43 C46 1.505(5) . ?
C44 H44 0.9500 . ?
C45 F7 1.321(5) . ?
C45 F8 1.318(5) . ?
C45 F9 1.355(5) . ?
C45 F7A 1.321(15) . ?
C45 F8A 1.351(15) . ?
C45 F9A 1.314(15) . ?
C46 F10 1.302(10) . ?
C46 F11 1.302(10) . ?
C46 F12 1.308(11) . ?
C46 F10A 1.300(8) . ?
C46 F11A 1.291(10) . ?
C46 F12A 1.304(10) . ?
C47 C48 1.396(5) . ?
C47 C52 1.399(5) . ?
C47 B1 1.638(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.401(5) . ?
C49 C50 1.382(6) . ?
C49 C53 1.496(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(6) . ?
C51 C52 1.399(5) . ?
C51 C54 1.494(6) . ?
C52 H52 0.9500 . ?
C53 F13 1.324(10) . ?
C53 F14 1.305(11) . ?
C53 F15 1.375(11) . ?
C53 F13A 1.329(11) . ?
C53 F14A 1.352(12) . ?
C53 F15A 1.324(12) . ?
C54 F16 1.325(11) . ?
C54 F17 1.315(14) . ?
C54 F18 1.362(12) . ?
C54 F16A 1.361(8) . ?
C54 F17A 1.345(8) . ?
C54 F18A 1.314(9) . ?
C55 C56 1.399(5) . ?
C55 C60 1.395(5) . ?
C55 B1 1.638(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.392(5) . ?
C57 C58 1.377(6) . ?
C57 C61 1.500(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.381(6) . ?
C59 C60 1.400(5) . ?
C59 C62 1.487(6) . ?
C60 H60 0.9500 . ?
C62 F22 1.348(15) . ?
C62 F23 1.292(14) . ?
C62 F24 1.310(15) . ?
C62 F22A 1.311(5) . ?
C62 F23A 1.323(7) . ?
C62 F24A 1.352(6) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 P2 85.28(3) . . ?
P1 Rh1 C1 96.49(18) . . ?
P1 Rh1 C3 160.4(3) . . ?
P1 Rh1 C1A 164.6(8) . . ?
P1 Rh1 C3A 107.8(8) . . ?
P2 Rh1 C1 166.2(2) . . ?
P2 Rh1 C3 113.8(3) . . ?
P2 Rh1 C1A 100.9(6) . . ?
P2 Rh1 C3A 163.7(8) . . ?
C1 Rh1 C3 63.9(3) . . ?
C2 Rh1 P1 124.4(3) . . ?
C2 Rh1 P2 149.2(3) . . ?
C2 Rh1 C1 34.8(3) . . ?
C2 Rh1 C3 37.8(3) . . ?
H3A Rh1 P1 171.8 . . ?
H3A Rh1 P2 91.1 . . ?
H3A Rh1 C1 85.3 . . ?
H3A Rh1 C2 60.5 . . ?
H3A Rh1 C3 22.9 . . ?
C1A Rh1 C3A 64.0(9) . . ?
C2A Rh1 P1 142.7(7) . . ?
C2A Rh1 P2 131.8(7) . . ?
C2A Rh1 C1A 35.0(6) . . ?
C2A Rh1 C3A 37.0(6) . . ?
H3AA Rh1 P1 84.8 . . ?
H3AA Rh1 P2 168.1 . . ?
H3AA Rh1 C1A 87.1 . . ?
H3AA Rh1 C2A 58.8 . . ?
H3AA Rh1 C3A 23.2 . . ?
C5 P1 Rh1 111.35(12) . . ?
C5 P1 C7 104.81(18) . . ?
C7 P1 Rh1 115.88(13) . . ?
C13 P1 Rh1 113.48(13) . . ?
C13 P1 C5 105.65(17) . . ?
C13 P1 C7 104.76(17) . . ?
C6 P2 Rh1 111.41(12) . . ?
C6 P2 C19 106.43(17) . . ?
C6 P2 C25 105.89(18) . . ?
C19 P2 Rh1 113.07(12) . . ?
C25 P2 Rh1 115.06(14) . . ?
C25 P2 C19 104.25(17) . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 P1 110.7(2) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
P2 C6 H6A 109.6 . . ?
P2 C6 H6B 109.6 . . ?
C5 C6 P2 110.4(2) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
P1 C7 H7 107.5 . . ?
C8 C7 P1 111.4(3) . . ?
C8 C7 H7 107.5 . . ?
C12 C7 P1 111.1(3) . . ?
C12 C7 H7 107.5 . . ?
C12 C7 C8 111.5(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.7(4) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 111.7(4) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 C9 109.9(4) . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.2(4) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C7 C12 C11 111.6(4) . . ?
C7 C12 H12A 109.3 . . ?
C7 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
P1 C13 H13 106.4 . . ?
C14 C13 P1 114.9(3) . . ?
C14 C13 H13 106.4 . . ?
C14 C13 C18 110.5(3) . . ?
C18 C13 P1 111.6(3) . . ?
C18 C13 H13 106.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C15 110.6(3) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.6(3) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.3(4) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 111.0(4) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C13 C18 H18A 109.6 . . ?
C13 C18 H18B 109.6 . . ?
C17 C18 C13 110.1(3) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?
P2 C19 H19 106.6 . . ?
C20 C19 P2 112.0(2) . . ?
C20 C19 H19 106.6 . . ?
C24 C19 P2 114.3(3) . . ?
C24 C19 H19 106.6 . . ?
C24 C19 C20 110.1(3) . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C19 C20 C21 109.8(3) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.3(4) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 C23 111.0(3) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C22 C23 C24 111.7(3) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C19 C24 C23 110.7(3) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
P2 C25 H25 107.4 . . ?
C26 C25 P2 110.8(3) . . ?
C26 C25 H25 107.4 . . ?
C26 C25 C30 110.9(4) . . ?
C30 C25 P2 112.7(3) . . ?
C30 C25 H25 107.4 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C25 C26 C27 112.6(5) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.7(5) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C27 C28 C29 110.2(4) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C28 C29 C30 111.8(5) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C25 C30 C29 111.1(4) . . ?
C25 C30 H30A 109.4 . . ?
C25 C30 H30B 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
Rh1 C1 H1A 84.7 . . ?
Rh1 C1 H1B 118.5 . . ?
H1A C1 H1B 120.0 . . ?
C2 C1 Rh1 67.4(4) . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
C1 C2 Rh1 77.8(5) . . ?
C1 C2 C3 122.6(10) . . ?
C1 C2 C4 122.7(11) . . ?
C3 C2 Rh1 79.7(6) . . ?
C3 C2 C4 114.7(8) . . ?
C4 C2 Rh1 113.1(6) . . ?
Rh1 C3 H3A 47.3 . . ?
Rh1 C3 H3B 119.4 . . ?
Rh1 C3 H3C 130.4 . . ?
C2 C3 Rh1 62.6(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Rh1 C1A H1AA 86.1 . . ?
Rh1 C1A H1AB 117.0 . . ?
H1AA C1A H1AB 120.0 . . ?
C2A C1A Rh1 67.3(11) . . ?
C2A C1A H1AA 120.0 . . ?
C2A C1A H1AB 120.0 . . ?
C1A C2A Rh1 77.7(12) . . ?
C1A C2A C3A 125(2) . . ?
C1A C2A C4A 119(3) . . ?
C3A C2A Rh1 82.1(15) . . ?
C3A C2A C4A 116(2) . . ?
C4A C2A Rh1 108.0(14) . . ?
Rh1 C3A H3AA 52.2 . . ?
Rh1 C3A H3AB 107.8 . . ?
Rh1 C3A H3AC 142.5 . . ?
C2A C3A Rh1 60.9(13) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C32 C31 C36 115.9(3) . . ?
C32 C31 B1 122.6(3) . . ?
C36 C31 B1 121.2(3) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C37 120.1(3) . . ?
C34 C33 C32 121.2(3) . . ?
C34 C33 C37 118.7(3) . . ?
C33 C34 H34 121.2 . . ?
C33 C34 C35 117.7(3) . . ?
C35 C34 H34 121.2 . . ?
C34 C35 C38 118.2(3) . . ?
C36 C35 C34 121.1(3) . . ?
C36 C35 C38 120.7(3) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 C31 121.9(3) . . ?
C35 C36 H36 119.0 . . ?
F1 C37 C33 111.7(4) . . ?
F1 C37 F2 107.5(6) . . ?
F1 C37 F3 106.2(6) . . ?
F2 C37 C33 113.2(4) . . ?
F2 C37 F3 103.8(5) . . ?
F3 C37 C33 114.0(4) . . ?
F1A C37 C33 115.3(7) . . ?
F1A C37 F2A 102.1(10) . . ?
F2A C37 C33 114.7(6) . . ?
F3A C37 C33 114.0(7) . . ?
F3A C37 F1A 107.3(12) . . ?
F3A C37 F2A 101.8(11) . . ?
F4 C38 F5 103.7(3) . . ?
F4 C38 C35 112.3(3) . . ?
F5 C38 C35 112.3(4) . . ?
F6 C38 F4 108.6(4) . . ?
F6 C38 F5 105.4(4) . . ?
F6 C38 C35 113.8(3) . . ?
C40 C39 C44 115.7(3) . . ?
C40 C39 B1 121.3(3) . . ?
C44 C39 B1 122.7(3) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.2(3) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C45 120.8(3) . . ?
C42 C41 C40 121.1(3) . . ?
C42 C41 C45 118.1(3) . . ?
C41 C42 H42 121.2 . . ?
C43 C42 C41 117.5(4) . . ?
C43 C42 H42 121.2 . . ?
C42 C43 C44 121.4(3) . . ?
C42 C43 C46 119.2(4) . . ?
C44 C43 C46 119.4(4) . . ?
C39 C44 H44 119.0 . . ?
C43 C44 C39 122.0(3) . . ?
C43 C44 H44 119.0 . . ?
F7 C45 C41 112.7(4) . . ?
F7 C45 F9 103.6(4) . . ?
F8 C45 C41 113.4(3) . . ?
F8 C45 F7 110.4(4) . . ?
F8 C45 F9 104.4(4) . . ?
F9 C45 C41 111.6(4) . . ?
F7A C45 C41 119(2) . . ?
F7A C45 F8A 105.1(19) . . ?
F8A C45 C41 106.5(15) . . ?
F9A C45 C41 114(3) . . ?
F9A C45 F7A 106(2) . . ?
F9A C45 F8A 106(2) . . ?
F10 C46 C43 113.5(8) . . ?
F10 C46 F11 103.7(12) . . ?
F10 C46 F12 109.0(11) . . ?
F11 C46 C43 113.8(8) . . ?
F11 C46 F12 102.9(10) . . ?
F12 C46 C43 112.9(9) . . ?
F10A C46 C43 114.2(6) . . ?
F10A C46 F12A 102.9(8) . . ?
F11A C46 C43 111.0(9) . . ?
F11A C46 F10A 108.2(10) . . ?
F11A C46 F12A 106.9(10) . . ?
F12A C46 C43 113.1(8) . . ?
C48 C47 C52 116.0(3) . . ?
C48 C47 B1 122.7(3) . . ?
C52 C47 B1 120.9(3) . . ?
C47 C48 H48 118.9 . . ?
C47 C48 C49 122.2(3) . . ?
C49 C48 H48 118.9 . . ?
C48 C49 C53 118.5(4) . . ?
C50 C49 C48 120.5(4) . . ?
C50 C49 C53 121.0(4) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 C49 118.5(3) . . ?
C51 C50 H50 120.7 . . ?
C50 C51 C52 120.8(3) . . ?
C50 C51 C54 120.5(3) . . ?
C52 C51 C54 118.6(4) . . ?
C47 C52 H52 119.0 . . ?
C51 C52 C47 122.0(3) . . ?
C51 C52 H52 119.0 . . ?
F13 C53 C49 113.6(13) . . ?
F13 C53 F15 105.5(13) . . ?
F14 C53 C49 115.0(10) . . ?
F14 C53 F13 109.0(13) . . ?
F14 C53 F15 105.9(10) . . ?
F15 C53 C49 107.1(10) . . ?
F13A C53 C49 111.7(16) . . ?
F13A C53 F14A 103.7(14) . . ?
F14A C53 C49 107.7(13) . . ?
F15A C53 C49 116.9(12) . . ?
F15A C53 F13A 108.5(15) . . ?
F15A C53 F14A 107.4(12) . . ?
F16 C54 C51 110.4(10) . . ?
F16 C54 F18 99.2(17) . . ?
F17 C54 C51 117.8(18) . . ?
F17 C54 F16 113.6(16) . . ?
F17 C54 F18 106(2) . . ?
F18 C54 C51 108.1(11) . . ?
F16A C54 C51 112.5(5) . . ?
F17A C54 C51 110.8(8) . . ?
F17A C54 F16A 101.1(8) . . ?
F18A C54 C51 115.3(8) . . ?
F18A C54 F16A 109.9(8) . . ?
F18A C54 F17A 106.0(11) . . ?
C56 C55 B1 122.0(3) . . ?
C60 C55 C56 115.9(3) . . ?
C60 C55 B1 121.9(3) . . ?
C55 C56 H56 118.9 . . ?
C57 C56 C55 122.2(3) . . ?
C57 C56 H56 118.9 . . ?
C56 C57 C61 118.3(3) . . ?
C58 C57 C56 120.9(4) . . ?
C58 C57 C61 120.8(3) . . ?
C57 C58 H58 120.8 . . ?
C57 C58 C59 118.4(3) . . ?
C59 C58 H58 120.8 . . ?
C58 C59 C60 120.6(4) . . ?
C58 C59 C62 120.9(4) . . ?
C60 C59 C62 118.5(4) . . ?
C55 C60 C59 122.0(3) . . ?
C55 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
F19 C61 C57 112.5(3) . . ?
F20 C61 F19 104.5(3) . . ?
F20 C61 C57 112.0(4) . . ?
F21 C61 F19 107.8(4) . . ?
F21 C61 F20 106.1(4) . . ?
F21 C61 C57 113.3(4) . . ?
F22 C62 C59 107.8(12) . . ?
F23 C62 C59 118.0(14) . . ?
F23 C62 F22 104.8(19) . . ?
F23 C62 F24 108(2) . . ?
F24 C62 C59 107.8(16) . . ?
F24 C62 F22 110(3) . . ?
F22A C62 C59 114.7(4) . . ?
F22A C62 F23A 107.5(5) . . ?
F22A C62 F24A 105.2(5) . . ?
F23A C62 C59 112.4(4) . . ?
F23A C62 F24A 103.7(5) . . ?
F24A C62 C59 112.5(4) . . ?
C39 B1 C31 103.8(3) . . ?
C47 B1 C31 112.9(3) . . ?
C47 B1 C39 112.0(3) . . ?
C47 B1 C55 102.8(3) . . ?
C55 B1 C31 112.6(3) . . ?
C55 B1 C39 113.1(3) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P1 C5 C6 -30.0(3) . . . . ?
Rh1 P1 C7 C8 55.5(3) . . . . ?
Rh1 P1 C7 C12 -69.5(3) . . . . ?
Rh1 P1 C13 C14 -177.7(2) . . . . ?
Rh1 P1 C13 C18 -50.9(3) . . . . ?
Rh1 P2 C6 C5 -28.1(3) . . . . ?
Rh1 P2 C19 C20 -48.3(3) . . . . ?
Rh1 P2 C19 C24 -174.4(2) . . . . ?
Rh1 P2 C25 C26 -61.6(4) . . . . ?
Rh1 P2 C25 C30 63.3(4) . . . . ?
Rh1 C1 C2 C3 -69.1(8) . . . . ?
Rh1 C1 C2 C4 109.8(8) . . . . ?
Rh1 C1A C2A C3A -71(3) . . . . ?
Rh1 C1A C2A C4A 103.9(19) . . . . ?
P1 C5 C6 P2 35.8(3) . . . . ?
P1 C7 C8 C9 -178.0(4) . . . . ?
P1 C7 C12 C11 178.2(4) . . . . ?
P1 C13 C14 C15 -176.0(3) . . . . ?
P1 C13 C18 C17 172.8(3) . . . . ?
P2 C19 C20 C21 172.9(3) . . . . ?
P2 C19 C24 C23 -174.9(3) . . . . ?
P2 C25 C26 C27 179.5(4) . . . . ?
P2 C25 C30 C29 -177.9(4) . . . . ?
C5 P1 C7 C8 -67.7(3) . . . . ?
C5 P1 C7 C12 167.3(3) . . . . ?
C5 P1 C13 C14 -55.4(3) . . . . ?
C5 P1 C13 C18 71.4(3) . . . . ?
C6 P2 C19 C20 74.4(3) . . . . ?
C6 P2 C19 C24 -51.8(3) . . . . ?
C6 P2 C25 C26 174.9(4) . . . . ?
C6 P2 C25 C30 -60.2(4) . . . . ?
C7 P1 C5 C6 96.0(3) . . . . ?
C7 P1 C13 C14 55.0(3) . . . . ?
C7 P1 C13 C18 -178.2(3) . . . . ?
C7 C8 C9 C10 56.0(6) . . . . ?
C8 C7 C12 C11 53.3(6) . . . . ?
C8 C9 C10 C11 -58.2(6) . . . . ?
C9 C10 C11 C12 57.6(6) . . . . ?
C10 C11 C12 C7 -55.8(6) . . . . ?
C12 C7 C8 C9 -53.2(6) . . . . ?
C13 P1 C5 C6 -153.6(3) . . . . ?
C13 P1 C7 C8 -178.7(3) . . . . ?
C13 P1 C7 C12 56.3(3) . . . . ?
C13 C14 C15 C16 -55.1(5) . . . . ?
C14 C13 C18 C17 -58.1(5) . . . . ?
C14 C15 C16 C17 54.9(5) . . . . ?
C15 C16 C17 C18 -56.2(5) . . . . ?
C16 C17 C18 C13 57.7(5) . . . . ?
C18 C13 C14 C15 56.6(4) . . . . ?
C19 P2 C6 C5 -151.8(3) . . . . ?
C19 P2 C25 C26 62.8(4) . . . . ?
C19 P2 C25 C30 -172.3(4) . . . . ?
C19 C20 C21 C22 57.7(5) . . . . ?
C20 C19 C24 C23 57.9(4) . . . . ?
C20 C21 C22 C23 -55.4(5) . . . . ?
C21 C22 C23 C24 54.3(5) . . . . ?
C22 C23 C24 C19 -55.8(5) . . . . ?
C24 C19 C20 C21 -58.7(5) . . . . ?
C25 P2 C6 C5 97.7(3) . . . . ?
C25 P2 C19 C20 -173.9(3) . . . . ?
C25 P2 C19 C24 59.9(3) . . . . ?
C25 C26 C27 C28 -55.7(8) . . . . ?
C26 C25 C30 C29 -53.0(7) . . . . ?
C26 C27 C28 C29 56.7(7) . . . . ?
C27 C28 C29 C30 -57.6(7) . . . . ?
C28 C29 C30 C25 55.8(7) . . . . ?
C30 C25 C26 C27 53.5(7) . . . . ?
C1 C2 C3 Rh1 68.2(7) . . . . ?
C4 C2 C3 Rh1 -110.8(8) . . . . ?
C1A C2A C3A Rh1 69(2) . . . . ?
C4A C2A C3A Rh1 -106(2) . . . . ?
C31 C32 C33 C34 -0.5(6) . . . . ?
C31 C32 C33 C37 -179.3(3) . . . . ?
C32 C31 C36 C35 -2.5(5) . . . . ?
C32 C31 B1 C39 -88.8(4) . . . . ?
C32 C31 B1 C47 32.7(4) . . . . ?
C32 C31 B1 C55 148.6(3) . . . . ?
C32 C33 C34 C35 -1.3(5) . . . . ?
C32 C33 C37 F1 90.6(8) . . . . ?
C32 C33 C37 F2 -30.8(8) . . . . ?
C32 C33 C37 F3 -149.1(6) . . . . ?
C32 C33 C37 F1A 152.5(14) . . . . ?
C32 C33 C37 F2A 34.2(13) . . . . ?
C32 C33 C37 F3A -82.7(16) . . . . ?
C33 C34 C35 C36 1.2(5) . . . . ?
C33 C34 C35 C38 -177.0(3) . . . . ?
C34 C33 C37 F1 -88.2(8) . . . . ?
C34 C33 C37 F2 150.4(7) . . . . ?
C34 C33 C37 F3 32.1(7) . . . . ?
C34 C33 C37 F1A -26.4(15) . . . . ?
C34 C33 C37 F2A -144.7(12) . . . . ?
C34 C33 C37 F3A 98.5(16) . . . . ?
C34 C35 C36 C31 0.8(5) . . . . ?
C34 C35 C38 F4 71.9(5) . . . . ?
C34 C35 C38 F5 -44.5(5) . . . . ?
C34 C35 C38 F6 -164.2(4) . . . . ?
C36 C31 C32 C33 2.4(5) . . . . ?
C36 C31 B1 C39 84.8(4) . . . . ?
C36 C31 B1 C47 -153.7(3) . . . . ?
C36 C31 B1 C55 -37.8(4) . . . . ?
C36 C35 C38 F4 -106.3(4) . . . . ?
C36 C35 C38 F5 137.2(4) . . . . ?
C36 C35 C38 F6 17.6(6) . . . . ?
C37 C33 C34 C35 177.5(3) . . . . ?
C38 C35 C36 C31 179.0(3) . . . . ?
C39 C40 C41 C42 -0.1(6) . . . . ?
C39 C40 C41 C45 178.4(4) . . . . ?
C40 C39 C44 C43 1.5(5) . . . . ?
C40 C39 B1 C31 83.7(4) . . . . ?
C40 C39 B1 C47 -38.4(4) . . . . ?
C40 C39 B1 C55 -153.9(3) . . . . ?
C40 C41 C42 C43 0.9(6) . . . . ?
C40 C41 C45 F7 -104.3(5) . . . . ?
C40 C41 C45 F8 22.1(6) . . . . ?
C40 C41 C45 F9 139.6(4) . . . . ?
C40 C41 C45 F7A -161(3) . . . . ?
C40 C41 C45 F8A -43(2) . . . . ?
C40 C41 C45 F9A 73(3) . . . . ?
C41 C42 C43 C44 -0.6(6) . . . . ?
C41 C42 C43 C46 177.8(4) . . . . ?
C42 C41 C45 F7 74.2(5) . . . . ?
C42 C41 C45 F8 -159.4(4) . . . . ?
C42 C41 C45 F9 -41.9(5) . . . . ?
C42 C41 C45 F7A 17(3) . . . . ?
C42 C41 C45 F8A 135(2) . . . . ?
C42 C41 C45 F9A -109(3) . . . . ?
C42 C43 C44 C39 -0.6(6) . . . . ?
C42 C43 C46 F10 -4.3(17) . . . . ?
C42 C43 C46 F11 -122.6(11) . . . . ?
C42 C43 C46 F12 120.5(11) . . . . ?
C42 C43 C46 F10A 28.6(9) . . . . ?
C42 C43 C46 F11A -94.0(13) . . . . ?
C42 C43 C46 F12A 145.9(10) . . . . ?
C44 C39 C40 C41 -1.1(5) . . . . ?
C44 C39 B1 C31 -89.8(4) . . . . ?
C44 C39 B1 C47 148.2(3) . . . . ?
C44 C39 B1 C55 32.6(4) . . . . ?
C44 C43 C46 F10 174.1(17) . . . . ?
C44 C43 C46 F11 55.8(12) . . . . ?
C44 C43 C46 F12 -61.0(12) . . . . ?
C44 C43 C46 F10A -152.9(8) . . . . ?
C44 C43 C46 F11A 84.4(13) . . . . ?
C44 C43 C46 F12A -35.7(11) . . . . ?
C45 C41 C42 C43 -177.5(4) . . . . ?
C46 C43 C44 C39 -179.0(4) . . . . ?
C47 C48 C49 C50 -2.2(6) . . . . ?
C47 C48 C49 C53 178.0(4) . . . . ?
C48 C47 C52 C51 -0.2(5) . . . . ?
C48 C47 B1 C31 33.1(4) . . . . ?
C48 C47 B1 C39 149.8(3) . . . . ?
C48 C47 B1 C55 -88.5(4) . . . . ?
C48 C49 C50 C51 0.9(6) . . . . ?
C48 C49 C53 F13 -166.5(15) . . . . ?
C48 C49 C53 F14 -40.0(19) . . . . ?
C48 C49 C53 F15 77.4(14) . . . . ?
C48 C49 C53 F13A -179.0(13) . . . . ?
C48 C49 C53 F14A -65.8(18) . . . . ?
C48 C49 C53 F15A 55(2) . . . . ?
C49 C50 C51 C52 0.6(6) . . . . ?
C49 C50 C51 C54 178.4(4) . . . . ?
C50 C49 C53 F13 13.6(17) . . . . ?
C50 C49 C53 F14 140.1(19) . . . . ?
C50 C49 C53 F15 -102.5(15) . . . . ?
C50 C49 C53 F13A 1.1(15) . . . . ?
C50 C49 C53 F14A 114.4(18) . . . . ?
C50 C49 C53 F15A -125(2) . . . . ?
C50 C51 C52 C47 -1.0(6) . . . . ?
C50 C51 C54 F16 -76(2) . . . . ?
C50 C51 C54 F17 151(2) . . . . ?
C50 C51 C54 F18 31.3(10) . . . . ?
C50 C51 C54 F16A -111.8(9) . . . . ?
C50 C51 C54 F17A 135.8(8) . . . . ?
C50 C51 C54 F18A 15.4(12) . . . . ?
C52 C47 C48 C49 1.7(5) . . . . ?
C52 C47 B1 C31 -154.9(3) . . . . ?
C52 C47 B1 C39 -38.2(4) . . . . ?
C52 C47 B1 C55 83.5(4) . . . . ?
C52 C51 C54 F16 102(2) . . . . ?
C52 C51 C54 F17 -31(2) . . . . ?
C52 C51 C54 F18 -150.9(9) . . . . ?
C52 C51 C54 F16A 66.1(9) . . . . ?
C52 C51 C54 F17A -46.3(8) . . . . ?
C52 C51 C54 F18A -166.7(12) . . . . ?
C53 C49 C50 C51 -179.2(4) . . . . ?
C54 C51 C52 C47 -178.8(3) . . . . ?
C55 C56 C57 C58 -0.3(6) . . . . ?
C55 C56 C57 C61 -177.4(3) . . . . ?
C56 C55 C60 C59 0.7(5) . . . . ?
C56 C55 B1 C31 -34.1(4) . . . . ?
C56 C55 B1 C39 -151.4(3) . . . . ?
C56 C55 B1 C47 87.7(4) . . . . ?
C56 C57 C58 C59 0.5(6) . . . . ?
C56 C57 C61 F19 57.6(5) . . . . ?
C56 C57 C61 F20 -59.8(5) . . . . ?
C56 C57 C61 F21 -179.8(4) . . . . ?
C57 C58 C59 C60 -0.1(6) . . . . ?
C57 C58 C59 C62 -179.1(4) . . . . ?
C58 C57 C61 F19 -119.6(4) . . . . ?
C58 C57 C61 F20 123.1(4) . . . . ?
C58 C57 C61 F21 3.1(6) . . . . ?
C58 C59 C60 C55 -0.6(6) . . . . ?
C58 C59 C62 F22 56(2) . . . . ?
C58 C59 C62 F23 174(2) . . . . ?
C58 C59 C62 F24 -63(3) . . . . ?
C58 C59 C62 F22A -3.0(8) . . . . ?
C58 C59 C62 F23A 120.2(5) . . . . ?
C58 C59 C62 F24A -123.2(5) . . . . ?
C60 C55 C56 C57 -0.3(5) . . . . ?
C60 C55 B1 C31 152.7(3) . . . . ?
C60 C55 B1 C39 35.5(4) . . . . ?
C60 C55 B1 C47 -85.5(4) . . . . ?
C60 C59 C62 F22 -123(2) . . . . ?
C60 C59 C62 F23 -5(2) . . . . ?
C60 C59 C62 F24 118(3) . . . . ?
C60 C59 C62 F22A 178.0(5) . . . . ?
C60 C59 C62 F23A -58.8(6) . . . . ?
C60 C59 C62 F24A 57.8(6) . . . . ?
C61 C57 C58 C59 177.6(4) . . . . ?
C62 C59 C60 C55 178.5(4) . . . . ?
B1 C31 C32 C33 176.3(3) . . . . ?
B1 C31 C36 C35 -176.5(3) . . . . ?
B1 C39 C40 C41 -175.0(3) . . . . ?
B1 C39 C44 C43 175.3(3) . . . . ?
B1 C47 C48 C49 174.1(3) . . . . ?
B1 C47 C52 C51 -172.7(3) . . . . ?
B1 C55 C56 C57 -173.9(3) . . . . ?
B1 C55 C60 C59 174.3(3) . . . . ?
_shelx_res_file
;
TITL 082amm17.res in P-1
082amm17.res
created by SHELXL-2018/1 at 16:55:52 on 15-Jan-2019
CELL 1.54184 12.74773 13.009207 19.857406 92.3462 90.9972 96.6033
ZERR 2 0.000251 0.000272 0.0004 0.0017 0.0016 0.0017
LATT 1
SFAC C H B F P Rh
UNIT 124 136 2 48 4 2
SADI 0.04 F11 F10 F11 F12 F10 F12 F12A F10A F12A F11A F10A F11A
SADI C46 F11 C46 F10 C46 F12 C46 F12A C46 F10A C46 F11A
SADI 0.04 F22 F23 F23 F24 F24A F23A F24A F22A
SADI C62 F22 C62 F23 C62 F24 C62 F24A C62 F23A C62 F22A
SADI 0.04 F17 F16 F16A F18A
SADI C54 F17 C54 F18 C54 F16 C54 F16A C54 F18A C54 F17A
SADI 0.04 F13 F14 F14 F15 F14A F15A F14A F13A F15A F13A
SADI C53 F13 C53 F14 C53 F15 C53 F14A C53 F15A C53 F13A
SADI 0.04 F1 F2 F1 F3 F3A F2A F3A F1A F2A F1A F2 F3
SADI C37 F1 C37 F3A C37 F2A C37 F2 C37 F3 C37 F1A
SADI 0.04 F9 F8 F9 F7 F8 F7 F7A F8A F7A F9A F8A F9A
SADI C45 F9 C45 F8 C45 F7 C45 F7A C45 F8A C45 F9A
SADI C4A C2A C4 C2
SADI C1A C2A C1 C2
SADI C3 C2 C3A C2A
DELU F1 F2 F3 F1A > F3A
SIMU C46 F10 F11 F12 F10A > F12A
SIMU C62 F22 F23 F24 F22A > F24A
SIMU C54 F16 F17 F18 F16A > F18A
SIMU C53 F13 F14 F15 F13A > F15A
SIMU C37 F1 F2 F3 F1A > F3A
SIMU C45 F7 F8 F9 F7A > F9A
RIGU C46 F10 F11 F12 F10A > F12A
RIGU C62 F22 F23 F24 F22A > F24A
RIGU C54 F16 F17 F18 F16A > F18A
RIGU C53 F13 F14 F15 F13A > F15A
RIGU C37 F1 F2 F3 F1A > F3A
RIGU C45 F7 F8 F9 F7A > F9A
EADP C4 C4A
L.S. 20
PLAN 20
SIZE 0.26 0.18 0.16
TEMP -123
BIND C1A Rh1
BIND C3 Rh1
BIND C1 Rh1
BIND Rh1 H3A
BIND Rh1 H3AA
BIND C3A Rh1
BOND $H
conf
list 4
fmap 2
acta
SHEL 999 0.82
OMIT -2 4 3
OMIT -5 7 5
OMIT -4 3 4
OMIT -5 8 7
OMIT -3 5 3
OMIT -4 9 7
OMIT -5 10 7
OMIT -6 7 6
OMIT -9 -1 4
OMIT -7 3 6
REM
REM
REM
WGHT 0.069500 6.754500
FVAR 0.27209 0.71723 0.72627 0.46237 0.11271 0.32568 0.56965
FVAR 0.92853
RH1 6 0.684932 0.696023 0.253019 11.00000 0.03597 0.03908 =
0.03181 -0.00294 0.00506 -0.00281
P1 5 0.802079 0.769031 0.330015 11.00000 0.03502 0.03271 =
0.02762 -0.00026 0.00516 0.00756
P2 5 0.767009 0.807412 0.182611 11.00000 0.03191 0.03593 =
0.02795 -0.00121 0.00317 0.00972
C5 1 0.877497 0.886723 0.298867 11.00000 0.03826 0.03324 =
0.03241 -0.00224 0.00218 0.00489
AFIX 23
H5A 2 0.841083 0.947856 0.311114 11.00000 -1.20000
H5B 2 0.948662 0.896770 0.320558 11.00000 -1.20000
AFIX 0
C6 1 0.888016 0.877666 0.221961 11.00000 0.03547 0.03751 =
0.03310 0.00254 0.00463 0.00189
AFIX 23
H6A 2 0.949328 0.840376 0.210762 11.00000 -1.20000
H6B 2 0.900483 0.947740 0.203916 11.00000 -1.20000
AFIX 0
C7 1 0.903761 0.687818 0.357306 11.00000 0.04116 0.04067 =
0.03063 -0.00090 0.00288 0.01190
AFIX 13
H7 2 0.955916 0.732424 0.387178 11.00000 -1.20000
AFIX 0
C8 1 0.963829 0.648518 0.297167 11.00000 0.06671 0.05872 =
0.04132 0.00490 0.01746 0.03546
AFIX 23
H8A 2 0.913233 0.609451 0.264420 11.00000 -1.20000
H8B 2 1.000444 0.708208 0.274291 11.00000 -1.20000
AFIX 0
C9 1 1.044772 0.578387 0.320297 11.00000 0.07128 0.07513 =
0.06426 0.01427 0.02297 0.04628
AFIX 23
H9A 2 1.079890 0.551000 0.280427 11.00000 -1.20000
H9B 2 1.099525 0.619597 0.349261 11.00000 -1.20000
AFIX 0
C10 1 0.993681 0.488894 0.359073 11.00000 0.07137 0.04395 =
0.07114 0.00106 -0.00119 0.02774
AFIX 23
H10A 2 0.941935 0.444907 0.329478 11.00000 -1.20000
H10B 2 1.048204 0.445899 0.374040 11.00000 -1.20000
AFIX 0
C11 1 0.938651 0.529359 0.419493 11.00000 0.07163 0.05628 =
0.06550 0.02170 0.01206 0.02756
AFIX 23
H11A 2 0.991461 0.569148 0.450522 11.00000 -1.20000
H11B 2 0.903911 0.470345 0.443897 11.00000 -1.20000
AFIX 0
C12 1 0.855710 0.599191 0.398451 11.00000 0.06127 0.05567 =
0.06501 0.01991 0.01985 0.02557
AFIX 23
H12A 2 0.798795 0.557416 0.371502 11.00000 -1.20000
H12B 2 0.823865 0.627632 0.439269 11.00000 -1.20000
AFIX 0
C13 1 0.741738 0.810755 0.408758 11.00000 0.04031 0.03975 =
0.03074 0.00074 0.00733 0.00974
AFIX 13
H13 2 0.708396 0.746333 0.429215 11.00000 -1.20000
AFIX 0
C14 1 0.819763 0.865245 0.461865 11.00000 0.04347 0.04484 =
0.03209 -0.00368 0.00267 0.01220
AFIX 23
H14A 2 0.854401 0.930342 0.444123 11.00000 -1.20000
H14B 2 0.875189 0.820236 0.471723 11.00000 -1.20000
AFIX 0
C15 1 0.762446 0.889724 0.527103 11.00000 0.05714 0.05274 =
0.03127 -0.00386 0.00564 0.01655
AFIX 23
H15A 2 0.735211 0.824108 0.547603 11.00000 -1.20000
H15B 2 0.813243 0.929099 0.559595 11.00000 -1.20000
AFIX 0
C16 1 0.670925 0.952620 0.513803 11.00000 0.06526 0.05936 =
0.03592 -0.00249 0.01243 0.02746
AFIX 23
H16A 2 0.632739 0.962412 0.556152 11.00000 -1.20000
H16B 2 0.698988 1.021849 0.498749 11.00000 -1.20000
AFIX 0
C17 1 0.594530 0.898713 0.460225 11.00000 0.04988 0.06968 =
0.04210 0.00236 0.01348 0.02637
AFIX 23
H17A 2 0.538116 0.942894 0.451009 11.00000 -1.20000
H17B 2 0.561027 0.832542 0.477122 11.00000 -1.20000
AFIX 0
C18 1 0.651786 0.877310 0.394917 11.00000 0.04274 0.05598 =
0.03587 -0.00091 0.00594 0.01881
AFIX 23
H18A 2 0.681204 0.943655 0.376218 11.00000 -1.20000
H18B 2 0.601145 0.840550 0.361253 11.00000 -1.20000
AFIX 0
C19 1 0.807790 0.743592 0.103981 11.00000 0.03830 0.03919 =
0.02613 -0.00153 0.00327 0.01391
AFIX 13
H19 2 0.741452 0.717040 0.078189 11.00000 -1.20000
AFIX 0
C20 1 0.865265 0.649323 0.117793 11.00000 0.05596 0.04111 =
0.03392 0.00134 0.00561 0.02042
AFIX 23
H20A 2 0.822044 0.602341 0.147160 11.00000 -1.20000
H20B 2 0.933498 0.672080 0.141453 11.00000 -1.20000
AFIX 0
C21 1 0.884888 0.591603 0.051031 11.00000 0.06709 0.04374 =
0.04128 -0.00409 0.00697 0.02767
AFIX 23
H21A 2 0.923582 0.531749 0.060266 11.00000 -1.20000
H21B 2 0.816279 0.564779 0.029123 11.00000 -1.20000
AFIX 0
C22 1 0.948413 0.662167 0.003574 11.00000 0.05548 0.05429 =
0.03615 -0.00677 0.00539 0.02502
AFIX 23
H22A 2 0.955704 0.624218 -0.040020 11.00000 -1.20000
H22B 2 1.020090 0.682590 0.023162 11.00000 -1.20000
AFIX 0
C23 1 0.894791 0.758970 -0.008350 11.00000 0.05322 0.05172 =
0.03118 0.00048 0.00912 0.01898
AFIX 23
H23A 2 0.827282 0.739086 -0.033494 11.00000 -1.20000
H23B 2 0.940530 0.806090 -0.036275 11.00000 -1.20000
AFIX 0
C24 1 0.873124 0.815896 0.058021 11.00000 0.05220 0.04268 =
0.03419 0.00190 0.01131 0.01614
AFIX 23
H24A 2 0.940953 0.842469 0.081009 11.00000 -1.20000
H24B 2 0.834590 0.875778 0.048577 11.00000 -1.20000
AFIX 0
C25 1 0.687672 0.908014 0.153461 11.00000 0.04369 0.04657 =
0.03500 0.00109 0.00413 0.02010
AFIX 13
H25 2 0.731966 0.951298 0.121777 11.00000 -1.20000
AFIX 0
C26 1 0.590835 0.859810 0.114664 11.00000 0.08047 0.07081 =
0.08880 -0.03118 -0.04360 0.04749
AFIX 23
H26A 2 0.548429 0.811752 0.143779 11.00000 -1.20000
H26B 2 0.612711 0.818855 0.075306 11.00000 -1.20000
AFIX 0
C27 1 0.522016 0.940578 0.090036 11.00000 0.07156 0.09076 =
0.06912 -0.01794 -0.02129 0.05462
AFIX 23
H27A 2 0.561250 0.983950 0.056838 11.00000 -1.20000
H27B 2 0.457312 0.904989 0.067331 11.00000 -1.20000
AFIX 0
C28 1 0.492070 1.008126 0.147889 11.00000 0.04855 0.07271 =
0.07287 0.00763 0.00804 0.03276
AFIX 23
H28A 2 0.447541 0.965757 0.179165 11.00000 -1.20000
H28B 2 0.450502 1.061742 0.130834 11.00000 -1.20000
AFIX 0
C29 1 0.589506 1.059256 0.184885 11.00000 0.08168 0.06968 =
0.10118 -0.03153 -0.01558 0.04730
AFIX 23
H29A 2 0.568418 1.102220 0.223528 11.00000 -1.20000
H29B 2 0.631089 1.105573 0.154320 11.00000 -1.20000
AFIX 0
C30 1 0.658385 0.979676 0.210601 11.00000 0.06425 0.06961 =
0.05851 -0.02380 -0.01017 0.03843
AFIX 23
H30A 2 0.723544 1.016137 0.232257 11.00000 -1.20000
H30B 2 0.619705 0.938265 0.244978 11.00000 -1.20000
AFIX 0
PART 1
C1 1 0.574530 0.612245 0.325998 21.00000 0.04996 0.06379 =
0.05260 0.01011 0.01025 -0.01953
AFIX 93
H1A 2 0.542553 0.674713 0.328334 21.00000 -1.20000
H1B 2 0.603914 0.587227 0.365572 21.00000 -1.20000
AFIX 0
C2 1 0.578134 0.560193 0.267748 21.00000 0.05178 0.04409 =
0.05830 0.00853 -0.00722 -0.02232
C3 1 0.533989 0.594922 0.204612 21.00000 0.04904 0.06475 =
0.05669 -0.00660 -0.00940 -0.01397
AFIX 137
H3A 2 0.580567 0.653780 0.188704 21.00000 -1.50000
H3B 2 0.463806 0.616057 0.212791 21.00000 -1.50000
H3C 2 0.528245 0.538017 0.170366 21.00000 -1.50000
AFIX 0
C4 1 0.629486 0.461237 0.260245 21.00000 0.09134 0.04359 =
0.11738 0.00133 -0.00518 -0.01459
AFIX 137
H4A 2 0.678244 0.466152 0.222592 21.00000 -1.50000
H4B 2 0.574908 0.402554 0.251388 21.00000 -1.50000
H4C 2 0.668566 0.450914 0.301896 21.00000 -1.50000
AFIX 0
PART 0
PART 2
C1A 1 0.589578 0.584971 0.179714 -21.00000 0.09202 0.07120 =
0.06111 -0.02069 -0.01920 -0.02289
AFIX 93
H1AA 2 0.653019 0.554593 0.172710 -21.00000 -1.20000
H1AB 2 0.555835 0.613988 0.143188 -21.00000 -1.20000
AFIX 0
C2A 1 0.548346 0.586862 0.240148 -21.00000 0.04864 0.05681 =
0.06161 0.00785 -0.01139 -0.02200
C3A 1 0.592461 0.545030 0.300098 -21.00000 0.07817 0.03948 =
0.09180 0.02539 0.02630 0.01497
AFIX 137
H3AA 2 0.642394 0.598530 0.323115 -21.00000 -1.50000
H3AB 2 0.629277 0.485496 0.286863 -21.00000 -1.50000
H3AC 2 0.535336 0.522973 0.330576 -21.00000 -1.50000
AFIX 0
C4A 1 0.451864 0.644104 0.251183 -21.00000 0.09134 0.04359 =
0.11738 0.00133 -0.00518 -0.01459
AFIX 137
H4AA 2 0.457327 0.679447 0.295860 -21.00000 -1.50000
H4AB 2 0.387855 0.594458 0.248237 -21.00000 -1.50000
H4AC 2 0.448360 0.695221 0.216550 -21.00000 -1.50000
AFIX 0
PART 0
F4 4 0.579553 0.393933 0.071493 11.00000 0.03743 0.11887 =
0.08732 -0.03570 0.02261 -0.00461
F5 4 0.477903 0.355180 -0.012845 11.00000 0.07894 0.07150 =
0.04696 -0.00288 0.02903 0.00578
F6 4 0.507893 0.237060 0.052363 11.00000 0.10530 0.05934 =
0.10576 0.02114 0.07430 0.03831
F19 4 0.267448 -0.020249 0.023075 11.00000 0.06079 0.08927 =
0.03969 -0.01390 0.00829 0.00971
F20 4 0.101689 -0.035646 0.035664 11.00000 0.05397 0.06939 =
0.05242 -0.00136 -0.01309 0.00286
F21 4 0.184974 -0.165661 0.050519 11.00000 0.18164 0.03557 =
0.05875 -0.01913 -0.03323 0.02598
C31 1 0.272235 0.312065 0.181293 11.00000 0.02648 0.02586 =
0.02858 -0.00378 0.00148 0.00477
C32 1 0.233778 0.406726 0.171890 11.00000 0.03117 0.02828 =
0.03430 -0.00548 0.00411 0.00849
AFIX 43
H32 2 0.177847 0.425518 0.199088 11.00000 -1.20000
AFIX 0
C33 1 0.274585 0.474278 0.124106 11.00000 0.03802 0.02852 =
0.03788 -0.00166 -0.00074 0.00816
C34 1 0.356412 0.450938 0.083707 11.00000 0.04019 0.03076 =
0.03538 0.00278 0.00501 0.00023
AFIX 43
H34 2 0.383361 0.496568 0.050346 11.00000 -1.20000
AFIX 0
C35 1 0.397974 0.358437 0.093525 11.00000 0.03140 0.03382 =
0.03409 -0.00408 0.00675 0.00389
C36 1 0.357365 0.291112 0.141320 11.00000 0.03031 0.02955 =
0.03420 -0.00060 0.00430 0.00645
AFIX 43
H36 2 0.388143 0.228862 0.147182 11.00000 -1.20000
AFIX 0
C37 1 0.231469 0.575416 0.116436 11.00000 0.05976 0.03004 =
0.04761 0.00207 0.00048 0.01454
C38 1 0.490397 0.334650 0.052300 11.00000 0.04607 0.04037 =
0.04940 0.00056 0.01999 0.00362
C39 1 0.306796 0.273737 0.305833 11.00000 0.02902 0.03051 =
0.02861 0.00204 0.00586 0.00383
C40 1 0.285957 0.357127 0.348292 11.00000 0.02912 0.03396 =
0.03596 -0.00305 0.00498 0.00623
AFIX 43
H40 2 0.222811 0.387806 0.341051 11.00000 -1.20000
AFIX 0
C41 1 0.354466 0.396595 0.400686 11.00000 0.03626 0.03899 =
0.03773 -0.00618 0.00428 0.00087
C42 1 0.447630 0.354391 0.413363 11.00000 0.03303 0.05087 =
0.03744 -0.00466 -0.00005 0.00052
AFIX 43
H42 2 0.494097 0.380569 0.449570 11.00000 -1.20000
AFIX 0
C43 1 0.470322 0.272834 0.371348 11.00000 0.03055 0.05213 =
0.03826 0.00086 0.00447 0.01027
C44 1 0.402198 0.233710 0.318763 11.00000 0.03074 0.04018 =
0.03276 -0.00050 0.00615 0.01076
AFIX 43
H44 2 0.420855 0.178076 0.290682 11.00000 -1.20000
AFIX 0
C45 1 0.331067 0.487784 0.444049 11.00000 0.04539 0.05171 =
0.05254 -0.01872 0.00201 0.00366
C46 1 0.572463 0.227481 0.381868 11.00000 0.03577 0.08125 =
0.04573 -0.00277 -0.00081 0.02038
C47 1 0.104698 0.239616 0.257004 11.00000 0.03153 0.02432 =
0.03358 -0.00513 0.00528 0.00409
C48 1 0.030283 0.257307 0.207657 11.00000 0.02998 0.03939 =
0.03437 -0.00244 0.00537 0.00389
AFIX 43
H48 2 0.053738 0.273326 0.163754 11.00000 -1.20000
AFIX 0
C49 1 -0.077777 0.252236 0.220688 11.00000 0.02753 0.04903 =
0.04713 0.00100 0.00256 0.00281
C50 1 -0.115178 0.225765 0.283316 11.00000 0.02802 0.04571 =
0.05293 -0.00057 0.01340 0.00517
AFIX 43
H50 2 -0.188528 0.221234 0.292157 11.00000 -1.20000
AFIX 0
C51 1 -0.043534 0.206059 0.332737 11.00000 0.03516 0.03215 =
0.04268 0.00033 0.01179 0.00485
C52 1 0.064571 0.213584 0.319977 11.00000 0.03155 0.02834 =
0.03624 -0.00078 0.00532 0.00533
AFIX 43
H52 2 0.112185 0.200628 0.355130 11.00000 -1.20000
AFIX 0
C53 1 -0.151360 0.275808 0.165383 11.00000 0.03207 0.11556 =
0.05976 0.01795 0.00382 0.01419
C54 1 -0.079714 0.179881 0.401774 11.00000 0.04792 0.05493 =
0.05219 0.00859 0.01949 0.00451
C55 1 0.232847 0.112072 0.218923 11.00000 0.02623 0.02815 =
0.03551 -0.00202 0.00819 0.00479
C56 1 0.213920 0.073912 0.152409 11.00000 0.02960 0.02830 =
0.03687 0.00003 0.00181 0.00456
AFIX 43
H56 2 0.205602 0.121411 0.118162 11.00000 -1.20000
AFIX 0
C57 1 0.206871 -0.031319 0.134744 11.00000 0.03542 0.03374 =
0.03966 -0.00453 0.00236 0.00551
C58 1 0.218863 -0.102851 0.182663 11.00000 0.05249 0.02551 =
0.04801 -0.00314 0.00520 0.00276
AFIX 43
H58 2 0.214572 -0.174616 0.170472 11.00000 -1.20000
AFIX 0
C59 1 0.237281 -0.067818 0.248886 11.00000 0.05373 0.03238 =
0.04188 0.00398 0.00946 0.00851
C60 1 0.243687 0.038021 0.266634 11.00000 0.04360 0.03314 =
0.03306 -0.00002 0.00830 0.00557
AFIX 43
H60 2 0.255791 0.060084 0.312591 11.00000 -1.20000
AFIX 0
C61 1 0.190952 -0.064389 0.061657 11.00000 0.05871 0.03442 =
0.04429 -0.00670 -0.00587 0.00408
C62 1 0.252441 -0.141238 0.302726 11.00000 0.11264 0.03375 =
0.04682 0.00299 0.00420 0.01191
B1 3 0.229568 0.234504 0.240661 11.00000 0.02686 0.02783 =
0.03122 -0.00097 0.00609 0.00732
PART 1
F1 4 0.282457 0.648532 0.154466 31.00000 0.15423 0.04584 =
0.15921 -0.05064 -0.09020 0.05173
F2 4 0.131557 0.571868 0.130918 31.00000 0.07309 0.09280 =
0.18383 0.07529 0.05097 0.05641
F3 4 0.235514 0.608221 0.054935 31.00000 0.15165 0.05238 =
0.05936 0.01866 0.01283 0.05097
F7 4 0.389474 0.574302 0.429606 81.00000 0.12894 0.04095 =
0.08318 -0.01791 0.04859 -0.00899
F8 4 0.230217 0.501536 0.443649 81.00000 0.05919 0.09391 =
0.08091 -0.05456 -0.00890 0.03076
F9 4 0.355276 0.476093 0.509815 81.00000 0.07340 0.07555 =
0.04326 -0.02189 0.00543 0.00356
F10 4 0.633628 0.276655 0.428731 41.00000 0.07992 0.19375 =
0.15632 -0.11606 -0.07613 0.07844
F11 4 0.631666 0.229452 0.329063 41.00000 0.04703 0.14139 =
0.06543 0.03014 0.02088 0.05430
F12 4 0.558456 0.129015 0.394493 41.00000 0.05902 0.10626 =
0.16807 0.08413 0.03591 0.04239
F13 4 -0.246837 0.290323 0.186326 71.00000 0.03937 0.14866 =
0.08945 0.03899 0.00613 0.03479
F14 4 -0.115872 0.352871 0.128811 71.00000 0.04386 0.20582 =
0.10290 0.09464 -0.00240 0.01379
F15 4 -0.165864 0.189963 0.122013 71.00000 0.08040 0.20059 =
0.05141 -0.03410 -0.02183 0.02775
F16 4 -0.100933 0.264316 0.436066 61.00000 0.14973 0.05908 =
0.05928 -0.00795 0.06428 -0.00853
F17 4 -0.024310 0.120352 0.436639 61.00000 0.04786 0.12755 =
0.03387 0.01555 0.00225 0.00946
F18 4 -0.179107 0.128852 0.395967 61.00000 0.04046 0.04661 =
0.06134 0.02609 0.02467 0.00333
F22 4 0.332678 -0.194976 0.284883 51.00000 0.15274 0.08830 =
0.06143 0.04261 0.01775 0.06477
F23 4 0.277959 -0.103141 0.362671 51.00000 0.18634 0.04816 =
0.04401 0.01077 -0.00881 0.01378
F24 4 0.164959 -0.204228 0.306175 51.00000 0.13682 0.06892 =
0.13784 0.05035 -0.01073 -0.01948
PART 0
PART 2
F1A 4 0.297042 0.648802 0.093738 -31.00000 0.09409 0.04667 =
0.15851 0.04682 0.05916 0.02233
F2A 4 0.201308 0.618173 0.172599 -31.00000 0.13124 0.04761 =
0.05914 -0.00023 0.02423 0.05230
F3A 4 0.147232 0.569124 0.079866 -31.00000 0.12837 0.04892 =
0.16108 -0.04207 -0.09050 0.04724
F7A 4 0.408577 0.540806 0.480195 -81.00000 0.09078 0.07424 =
0.10035 -0.03616 -0.03101 0.00399
F8A 4 0.296705 0.556516 0.402051 -81.00000 0.10438 0.04323 =
0.07132 -0.03165 -0.01419 0.02864
F9A 4 0.253892 0.466021 0.486045 -81.00000 0.09792 0.10644 =
0.10969 -0.01401 0.05325 0.01449
F10A 4 0.608270 0.235701 0.443787 -41.00000 0.04809 0.16369 =
0.04476 0.00946 -0.00418 0.05100
F11A 4 0.645054 0.269630 0.343926 -41.00000 0.05355 0.18244 =
0.14275 0.07270 0.05497 0.05313
F12A 4 0.564291 0.127958 0.368213 -41.00000 0.09026 0.09279 =
0.14412 -0.02825 -0.05743 0.05674
F13A 4 -0.250705 0.269458 0.185444 -71.00000 0.02704 0.08825 =
0.07305 -0.00396 -0.00508 0.00258
F14A 4 -0.128176 0.376764 0.151866 -71.00000 0.06372 0.13621 =
0.11358 0.07940 -0.00483 0.01486
F15A 4 -0.148819 0.221345 0.107734 -71.00000 0.08068 0.21218 =
0.04115 0.00091 -0.00821 0.06557
F16A 4 -0.045944 0.255618 0.449151 -61.00000 0.13886 0.06661 =
0.04561 -0.00119 0.03595 0.01623
F17A 4 -0.032849 0.099990 0.424339 -61.00000 0.05521 0.05769 =
0.04943 0.01612 0.00729 0.00290
F18A 4 -0.181795 0.153456 0.406868 -61.00000 0.04245 0.19163 =
0.09149 0.06942 0.03391 0.03337
F22A 4 0.241958 -0.239072 0.282353 -51.00000 0.19287 0.02753 =
0.06084 0.00828 0.00740 0.01810
F23A 4 0.345609 -0.120872 0.333824 -51.00000 0.14594 0.07488 =
0.09348 0.03350 -0.03931 0.02030
F24A 4 0.182863 -0.135112 0.352967 -51.00000 0.17646 0.07710 =
0.06304 0.02993 0.04742 0.03084
HKLF 4
REM 082amm17.res in P-1
REM R1 = 0.0511 for 11368 Fo > 4sig(Fo) and 0.0553 for all 12411 data
REM 1014 parameters refined using 791 restraints
END
WGHT 0.0696 6.7546
REM Highest difference peak 2.376, deepest hole -1.122, 1-sigma level 0.088
Q1 1 0.7240 0.6746 0.2864 11.00000 0.05 2.38
Q2 1 0.6662 0.7118 0.2028 11.00000 0.05 1.51
Q3 1 0.7354 0.6514 0.3317 11.00000 0.05 1.15
Q4 1 0.6528 0.7278 0.1695 11.00000 0.05 1.11
Q5 1 0.6382 0.7449 0.1270 11.00000 0.05 0.89
Q6 1 0.7095 0.8600 0.2693 11.00000 0.05 0.73
Q7 1 0.7394 0.7587 0.2440 11.00000 0.05 0.72
Q8 1 0.8780 0.7300 0.2357 11.00000 0.05 0.71
Q9 1 0.6284 0.6369 0.2536 11.00000 0.05 0.71
Q10 1 0.7567 0.7555 0.2776 11.00000 0.05 0.66
Q11 1 0.5588 0.2988 0.0930 11.00000 0.05 0.65
Q12 1 0.7779 0.7878 0.2299 11.00000 0.05 0.65
Q13 1 0.8398 0.7460 0.3603 11.00000 0.05 0.57
Q14 1 0.7770 0.6042 0.4098 11.00000 0.05 0.55
Q15 1 0.8562 0.8338 0.3283 11.00000 0.05 0.54
Q16 1 0.3113 0.5835 0.3774 11.00000 0.05 0.51
Q17 1 0.7426 0.8308 0.1423 11.00000 0.05 0.50
Q18 1 0.5943 0.7749 0.0899 11.00000 0.05 0.44
Q19 1 0.6173 0.7580 0.0831 11.00000 0.05 0.44
Q20 1 0.2822 0.2765 0.2706 11.00000 0.05 0.42
;
_shelx_res_checksum 47564
_shelx_hkl_file
;
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0 0 2 1024.39 10.19
0 0 3 47.40 2.08
0 0 -3 49.17 2.27
0 0 4 97.09 3.36
0 0 -4 99.52 3.75
0 0 -5 10.56 1.55
0 0 5 10.32 1.38
0 0 -6 84.23 4.63
0 0 -6 87.81 4.39
0 0 6 80.10 3.80
0 0 -7 167.51 7.26
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0 0 7 162.78 6.75
0 0 -7 180.40 7.19
0 0 7 172.92 6.04
0 0 -7 175.70 6.77
0 0 7 177.21 7.64
0 0 8 58.19 4.41
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0 0 10 442.44 13.89
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0 0 -12 228.86 11.72
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0 0 16 181.25 12.44
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0 0 -16 175.98 5.96
0 0 -16 170.59 5.44
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0 0 -23 10.38 1.14
0 0 23 8.17 1.36
0 0 24 12.31 1.25
0 0 -24 10.58 1.09
0 0 24 11.65 1.03
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0 -1 24 33.00 1.70
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-10 -1 -12 8.06 1.36
-10 -1 -12 6.79 1.35
-10 -1 -13 9.60 1.24
10 1 13 12.27 1.94
-10 -1 -13 12.99 1.61
-10 -1 -13 10.00 1.45
10 1 13 11.73 1.92
-10 -1 -13 12.71 1.50
-10 -1 -13 13.52 1.69
-10 -1 -14 30.53 2.02
10 1 14 30.92 2.44
-10 -1 -14 31.40 2.20
-10 -1 -14 32.51 2.20
-10 -1 -14 31.09 2.16
-10 -1 -14 32.17 2.12
10 1 14 23.72 2.20
-10 -1 -15 4.56 0.89
10 1 15 4.73 1.20
10 1 15 5.91 1.51
-10 -1 -15 5.82 1.04
-10 -1 -15 5.25 0.97
-10 -1 -15 4.80 1.04
-10 -1 -16 23.87 1.49
10 1 16 24.49 1.82
10 1 16 26.88 2.12
-10 -1 -16 25.84 1.68
-10 -1 -16 26.55 1.78
-10 -1 -16 27.27 1.67
-10 -1 -17 0.38 0.46
10 1 17 1.48 0.68
10 1 17 0.77 0.87
-10 -1 -17 1.44 0.52
-10 -1 -17 1.74 0.68
-10 -1 -17 0.87 0.48
10 1 18 2.34 0.71
-10 -1 -18 3.21 0.63
10 1 18 1.16 0.54
-10 -1 -18 2.33 0.47
10 1 18 1.07 0.58
10 2 -19 24.64 1.23
-10 -2 19 24.07 1.31
10 2 -18 2.45 0.67
-10 -2 18 3.05 0.64
-10 -2 18 3.12 0.81
10 2 -18 4.12 0.70
10 2 -17 53.45 2.36
-10 -2 17 50.54 2.22
-10 -2 17 53.22 2.54
10 2 -17 47.28 2.20
10 2 -16 1.33 0.81
-10 -2 16 0.52 0.69
-10 -2 16 0.46 0.93
10 2 -16 0.69 0.78
-10 -2 15 125.94 4.25
-10 -2 15 120.47 4.15
-10 -2 15 130.73 4.66
10 2 -15 123.34 4.19
-10 -2 14 4.99 1.28
10 2 -14 7.35 3.40
-10 -2 14 4.10 1.11
-10 -2 14 4.17 1.32
-10 -2 14 4.76 1.08
10 2 -14 5.80 1.31
-10 -2 13 46.26 2.43
10 2 -13 50.09 3.91
-10 -2 13 49.81 3.06
10 2 -13 41.35 6.24
-10 -2 13 50.89 2.93
-10 -2 13 49.93 3.27
-10 -2 13 40.55 2.51
10 2 -13 49.51 2.99
-10 -2 12 12.61 1.49
10 2 -12 11.18 2.47
10 2 -12 13.37 1.98
-10 -2 12 12.85 1.80
10 2 -12 18.26 4.70
-10 -2 12 14.72 1.73
-10 -2 12 13.88 1.93
-10 -2 12 13.91 1.64
10 2 -12 13.65 1.85
-10 -2 11 33.36 2.35
10 2 -11 36.49 3.61
10 2 -11 35.03 3.10
-10 -2 11 34.18 2.77
10 2 -11 28.50 5.08
-10 -2 11 36.16 2.75
-10 -2 11 41.24 2.99
-10 -2 11 27.99 2.24
10 2 -11 35.01 2.69
-10 -2 10 119.35 4.44
10 2 -10 137.57 6.32
10 2 -10 117.33 5.70
-10 -2 10 126.07 4.99
-10 -2 10 120.19 4.81
-10 -2 10 120.95 5.04
-10 -2 10 112.78 4.47
10 2 -10 125.39 4.94
-10 -2 9 19.00 1.86
10 2 -9 20.36 2.91
10 2 -9 17.04 2.54
10 2 -9 11.15 3.37
-10 -2 9 18.74 1.75
-10 -2 9 18.82 2.27
-10 -2 9 18.83 2.09
10 2 -9 17.79 2.05
-10 -2 8 34.42 2.51
10 2 -8 37.45 3.51
10 2 -8 34.08 3.39
10 2 -8 27.22 4.92
-10 -2 8 35.20 2.39
-10 -2 8 32.36 2.55
10 2 -8 35.12 3.28
-10 -2 8 35.78 2.96
10 2 -8 30.40 2.55
-10 -2 7 12.05 1.56
10 2 -7 14.06 2.54
10 2 -7 14.96 2.55
-10 -2 7 15.35 1.69
10 2 -7 15.40 1.69
-10 -2 7 14.77 1.82
10 2 -7 13.21 2.27
-10 -2 7 14.63 1.98
10 2 -7 14.93 1.98
-10 -2 6 -0.03 0.92
10 2 -6 -0.08 1.65
10 2 -6 1.46 1.95
-10 -2 6 1.85 1.31
-10 -2 6 -0.42 1.02
10 2 -6 0.93 0.90
10 2 -6 3.97 2.10
-10 -2 6 -0.83 1.20
10 2 -6 0.36 1.36
-10 -2 5 66.72 3.50
10 2 -5 65.32 4.38
10 2 -5 64.74 4.68
10 2 -5 68.30 8.44
-10 -2 5 69.62 3.46
-10 -2 5 58.05 7.22
10 2 -5 67.94 3.22
-10 -2 5 64.25 3.72
10 2 -5 65.11 4.66
-10 -2 5 61.72 3.74
10 2 -5 69.82 3.85
-10 -2 4 93.93 4.01
10 2 -4 83.16 4.77
10 2 -4 85.05 5.21
10 2 -4 80.47 9.06
-10 -2 4 93.70 3.93
-10 -2 4 74.44 8.15
-10 -2 4 90.40 4.19
10 2 -4 83.98 5.37
-10 -2 4 86.18 4.24
10 2 -4 87.48 4.18
10 2 -3 166.79 6.66
10 2 -3 166.39 7.13
10 2 -3 170.71 13.54
-10 -2 3 174.15 5.41
-10 -2 3 163.38 11.51
-10 -2 3 178.17 5.89
10 2 -3 161.99 7.30
-10 -2 3 169.46 5.92
10 2 -3 173.60 5.88
10 2 -2 2.61 1.16
10 2 -2 3.49 1.76
10 2 -2 7.48 3.90
-10 -2 2 4.96 1.27
10 2 -2 2.54 1.75
-10 -2 2 2.39 1.02
-10 -2 2 4.60 1.17
10 2 -2 3.82 1.35
-10 -2 2 -0.33 2.64
10 2 -1 64.16 4.47
10 2 -1 56.81 6.57
10 2 -1 77.90 9.45
10 2 -1 62.54 4.79
-10 -2 1 61.85 3.25
-10 -2 1 54.72 6.54
-10 -2 1 69.01 3.59
-10 -2 1 68.69 3.74
10 2 -1 62.59 3.51
-10 -2 0 73.72 3.76
10 2 0 70.94 4.55
10 2 0 69.54 9.31
-10 -2 0 66.19 3.37
10 2 0 66.73 4.97
-10 -2 0 67.36 3.67
10 2 0 69.22 3.65
-10 -2 0 57.54 2.90
10 2 1 100.63 5.57
10 2 1 122.02 11.71
-10 -2 -1 109.74 4.25
-10 -2 -1 113.59 4.70
10 2 1 110.45 5.91
-10 -2 -1 113.54 4.81
10 2 1 112.90 4.53
10 2 2 2.41 1.69
10 2 2 -5.22 4.82
-10 -2 -2 0.10 0.89
10 2 2 7.88 2.79
-10 -2 -2 0.94 0.97
10 2 2 3.77 2.72
10 2 2 1.59 1.69
-10 -2 -2 0.62 1.01
10 2 2 0.25 0.85
10 2 3 17.43 2.32
10 2 3 21.19 4.41
10 2 3 19.82 5.40
-10 -2 -3 20.44 2.00
10 2 3 20.03 4.22
-10 -2 -3 21.60 2.28
10 2 3 18.52 2.94
-10 -2 -3 17.40 2.01
10 2 3 20.72 1.99
10 2 4 22.14 2.56
10 2 4 26.63 6.93
10 2 4 23.58 5.00
-10 -2 -4 19.29 2.27
10 2 4 20.99 4.28
10 2 4 15.78 2.66
10 2 4 19.15 1.95
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-10 -2 -5 1.39 1.05
10 2 5 -0.93 2.94
-10 -2 -5 1.04 1.04
10 2 5 0.51 1.53
10 2 5 0.86 1.00
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-10 -2 -6 0.00 0.93
10 2 6 1.79 2.56
-10 -2 -6 0.39 1.10
10 2 6 -0.01 1.51
10 2 7 69.42 4.31
10 2 7 66.11 8.93
-10 -2 -7 74.96 3.81
10 2 7 72.57 8.64
-10 -2 -7 72.44 3.94
10 2 7 68.87 4.27
-10 -2 -7 75.82 3.69
10 2 8 53.19 3.80
-10 -2 -8 51.29 3.21
-10 -2 -8 46.92 2.67
-10 -2 -8 50.60 3.00
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-10 -2 -9 57.37 3.27
10 2 9 53.76 8.03
-10 -2 -9 53.26 2.96
-10 -2 -9 53.98 3.13
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-10 -2 -10 23.68 2.23
10 2 10 19.09 4.64
-10 -2 -10 21.23 1.91
-10 -2 -10 22.23 1.75
10 2 10 26.71 3.05
-10 -2 -10 25.86 2.21
10 2 11 78.38 3.91
-10 -2 -11 82.85 3.81
10 2 11 78.50 8.83
-10 -2 -11 87.40 3.67
-10 -2 -11 81.71 3.79
10 2 11 72.66 4.45
-10 -2 -11 76.04 3.64
-10 -2 -12 12.17 1.30
-10 -2 -12 13.92 1.64
10 2 12 11.34 3.19
-10 -2 -12 12.57 1.50
10 2 12 15.04 2.23
-10 -2 -12 13.22 1.61
-10 -2 -12 15.55 1.70
-10 -2 -13 57.52 2.61
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-10 -2 -13 57.72 2.91
-10 -2 -13 63.76 3.04
-10 -2 -13 62.10 2.93
-10 -2 -13 58.42 3.01
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-10 -2 -14 -0.39 0.56
10 2 14 0.40 1.03
-10 -2 -14 0.75 0.66
-10 -2 -14 1.15 0.62
-10 -2 -14 0.17 0.77
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-10 -2 -14 0.40 0.77
-10 -2 -15 30.06 1.72
10 2 15 32.45 2.21
10 2 15 36.73 2.65
-10 -2 -15 33.24 1.92
-10 -2 -15 38.13 2.09
-10 -2 -15 33.67 2.01
-10 -2 -16 -0.80 0.55
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10 2 16 -2.03 1.12
-10 -2 -16 -0.06 0.45
-10 -2 -16 0.21 0.70
-10 -2 -16 -0.31 0.56
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-10 -2 -17 25.50 1.41
-10 -2 -17 28.43 1.49
10 2 18 2.26 0.66
10 2 18 1.93 0.58
-10 -2 -18 1.51 0.41
10 2 18 3.06 0.68
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10 3 -17 3.63 0.76
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-10 -3 17 2.33 0.82
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10 3 -16 72.85 2.82
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-10 -3 15 5.39 1.01
10 3 -15 5.52 1.20
10 3 -14 29.18 2.96
-10 -3 14 29.05 2.02
-10 -3 14 29.59 2.45
-10 -3 14 24.35 1.88
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10 3 -13 9.33 2.06
10 3 -13 9.60 3.37
-10 -3 13 6.75 1.25
-10 -3 13 10.94 1.76
-10 -3 13 8.33 1.28
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10 3 -12 73.32 4.77
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-10 -3 12 76.92 3.94
-10 -3 12 65.85 3.37
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10 3 -11 6.57 2.94
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-10 -3 11 4.59 1.22
-10 -3 11 6.64 1.57
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10 3 -10 30.97 3.38
10 3 -10 28.55 3.02
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-10 -3 10 29.22 2.47
-10 -3 10 28.31 2.66
-10 -3 10 24.51 2.19
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10 3 -9 6.17 1.89
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10 3 -3 27.38 3.33
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-10 -3 -1 27.62 2.39
-10 -3 -1 24.98 2.37
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10 3 2 36.89 5.52
-10 -3 -2 40.69 2.93
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10 3 2 35.47 3.72
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10 3 2 43.10 2.82
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10 3 3 7.45 4.92
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-10 -3 -3 9.09 1.68
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10 3 7 48.24 8.53
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-10 -3 -14 14.21 1.39
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10 4 -4 1.79 1.89
10 4 -4 3.30 1.94
-10 -4 4 1.39 1.22
-10 -4 4 0.83 1.23
10 4 -4 1.82 1.08
10 4 -3 112.21 5.45
10 4 -3 116.27 6.17
10 4 -3 101.57 10.97
-10 -4 3 126.73 4.77
-10 -4 3 119.99 4.78
10 4 -3 124.41 6.38
-10 -4 3 122.27 5.17
-10 -4 3 112.04 4.73
10 4 -3 120.23 4.83
-10 -4 3 118.69 4.54
10 4 -2 -0.28 1.21
10 4 -2 1.22 1.72
10 4 -2 1.15 3.39
-10 -4 2 2.38 1.11
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10 4 -2 -0.58 1.63
-10 -4 2 -1.00 1.40
-10 -4 2 1.59 0.89
10 4 -2 1.85 1.25
10 4 -1 44.26 4.01
10 4 -1 37.79 7.42
-10 -4 1 42.06 2.86
-10 -4 1 44.30 2.94
10 4 -1 39.94 3.58
-10 -4 1 44.28 3.21
10 4 -1 41.60 2.88
-10 -4 1 40.78 2.66
10 4 0 -2.17 1.93
10 4 0 3.47 3.89
-10 -4 0 1.91 1.09
-10 -4 0 0.71 0.87
10 4 0 1.72 1.66
-10 -4 0 1.28 1.03
-10 -4 0 -0.14 0.74
10 4 0 0.65 0.83
10 4 1 20.85 2.85
10 4 1 21.51 6.22
-10 -4 -1 21.89 2.09
10 4 1 20.98 4.65
-10 -4 -1 25.84 2.25
-10 -4 -1 20.74 2.28
10 4 1 21.76 2.12
-10 -4 -1 23.22 1.98
10 4 2 22.61 2.81
10 4 2 25.16 6.47
-10 -4 -2 22.77 2.15
10 4 2 19.04 4.30
-10 -4 -2 23.17 2.22
-10 -4 -2 23.82 2.46
-10 -4 -2 22.71 1.86
10 4 3 6.94 1.76
10 4 3 8.51 4.33
-10 -4 -3 6.95 1.41
10 4 3 5.03 2.47
-10 -4 -3 6.54 1.35
10 4 3 4.29 2.22
-10 -4 -3 4.95 1.09
10 4 4 105.07 5.11
10 4 4 106.94 11.73
10 4 4 91.96 5.54
-10 -4 -4 101.36 4.08
10 4 4 92.22 9.54
-10 -4 -4 97.20 4.43
-10 -4 -4 94.94 3.74
10 4 5 49.70 8.07
-10 -4 -5 49.24 3.07
10 4 5 34.77 6.56
-10 -4 -5 52.10 3.27
10 4 5 44.81 3.93
10 4 6 73.45 9.54
-10 -4 -6 78.68 3.76
10 4 6 78.29 9.17
10 4 6 71.12 4.60
10 4 7 13.97 5.22
-10 -4 -7 15.25 1.74
10 4 7 13.43 4.39
10 4 7 16.51 2.42
10 4 8 3.72 1.61
10 4 8 1.23 3.03
-10 -4 -8 1.11 0.82
10 4 8 -1.66 4.17
10 4 9 40.29 3.05
-10 -4 -9 41.55 2.61
-10 -4 -9 37.24 2.22
-10 -4 -9 40.91 2.50
10 4 10 0.00 1.01
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10 4 10 2.45 2.27
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-10 -4 -10 0.69 0.77
-10 -4 -11 3.00 0.87
-10 -4 -11 1.65 0.64
10 4 11 2.41 1.50
-10 -4 -11 2.63 0.83
-10 -4 -11 3.22 1.15
-10 -4 -12 0.36 0.62
-10 -4 -12 0.57 0.58
-10 -4 -12 1.06 0.66
10 4 12 2.44 1.44
-10 -4 -12 0.71 0.58
-10 -4 -12 1.29 0.94
-10 -4 -13 10.84 1.10
-10 -4 -13 10.92 1.09
-10 -4 -13 12.12 1.22
-10 -4 -13 9.57 1.08
10 4 13 11.33 1.66
-10 -4 -13 11.30 1.43
10 4 14 10.23 1.41
-10 -4 -14 9.19 1.02
-10 -4 -14 8.97 0.87
10 4 14 8.88 1.21
-10 -4 -14 10.79 1.26
10 4 15 6.69 1.03
-10 -4 -15 6.55 0.95
10 4 16 -0.82 0.81
-10 -4 -16 0.15 0.46
10 4 17 42.89 1.76
-10 -4 -17 43.42 1.55
-10 -5 17 31.54 1.58
10 5 -17 34.02 1.64
-10 -5 17 30.42 1.27
10 5 -16 8.21 0.81
-10 -5 16 9.95 1.14
10 5 -16 10.70 1.19
-10 -5 16 8.66 0.99
-10 -5 16 10.19 0.95
10 5 -15 8.46 0.91
-10 -5 15 8.59 1.23
-10 -5 15 7.08 1.08
-10 -5 15 11.49 1.17
10 5 -15 9.87 1.29
10 5 -14 11.54 1.89
10 5 -14 8.92 1.00
-10 -5 14 10.83 1.47
-10 -5 14 9.16 1.31
10 5 -14 9.08 1.33
10 5 -13 8.93 1.85
-10 -5 13 7.97 0.96
10 5 -13 7.47 1.01
-10 -5 13 8.66 1.46
-10 -5 13 6.84 1.29
10 5 -13 9.26 1.42
10 5 -12 13.60 2.43
10 5 -12 12.47 1.89
-10 -5 12 9.16 1.15
10 5 -12 10.40 1.21
-10 -5 12 11.99 1.74
-10 -5 12 7.59 1.37
10 5 -12 11.33 1.61
10 5 -11 36.52 3.46
10 5 -11 32.68 2.95
-10 -5 11 32.96 2.14
-10 -5 11 35.31 2.64
-10 -5 11 35.54 2.59
10 5 -11 37.75 2.68
10 5 -10 27.46 3.18
10 5 -10 26.44 2.90
-10 -5 10 25.44 2.05
-10 -5 10 24.39 2.37
-10 -5 10 22.98 2.26
10 5 -10 24.98 2.33
10 5 -9 89.83 5.06
10 5 -9 85.32 4.99
-10 -5 9 85.50 3.67
10 5 -9 81.51 4.52
10 5 -9 92.63 5.89
-10 -5 9 90.03 4.30
-10 -5 9 84.16 4.09
10 5 -9 85.72 4.05
10 5 -8 0.16 1.59
10 5 -8 1.88 1.77
-10 -5 8 3.40 1.19
10 5 -8 0.02 1.50
10 5 -8 2.77 2.13
-10 -5 8 1.01 1.30
-10 -5 8 1.54 1.09
10 5 -8 1.76 1.08
10 5 -7 116.05 5.81
10 5 -7 116.26 5.99
-10 -5 7 120.62 4.56
10 5 -7 115.36 5.87
10 5 -7 124.29 6.91
-10 -5 7 119.40 4.98
-10 -5 7 121.00 4.97
10 5 -7 125.10 4.92
10 5 -6 -0.27 1.49
10 5 -6 4.04 2.13
-10 -5 6 -0.93 1.17
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10 5 -6 -2.44 2.14
10 5 -6 -0.79 2.13
-10 -5 6 -2.12 1.40
-10 -5 6 -0.95 1.34
10 5 -6 0.00 1.11
10 5 -5 25.82 3.00
10 5 -5 26.09 3.37
10 5 -5 15.89 4.06
-10 -5 5 24.71 2.28
-10 -5 5 23.27 1.98
10 5 -5 24.34 3.34
-10 -5 5 23.57 2.41
-10 -5 5 21.74 2.29
10 5 -5 26.04 2.41
-10 -5 5 24.04 2.17
10 5 -4 91.33 4.95
10 5 -4 107.69 5.94
10 5 -4 82.29 9.71
-10 -5 4 111.64 4.48
-10 -5 4 97.99 4.07
10 5 -4 100.82 6.03
-10 -5 4 100.43 4.82
-10 -5 4 95.59 4.47
10 5 -4 100.47 4.38
-10 -5 4 112.80 4.45
10 5 -3 85.50 4.56
10 5 -3 86.77 5.42
10 5 -3 94.58 10.53
-10 -5 3 87.82 4.04
-10 -5 3 84.59 3.83
10 5 -3 90.71 5.63
-10 -5 3 88.10 4.37
10 5 -3 92.75 4.16
-10 -5 3 89.96 3.95
10 5 -2 18.07 2.95
10 5 -2 19.52 6.03
-10 -5 2 14.75 1.89
-10 -5 2 15.99 1.79
10 5 -2 14.92 2.59
-10 -5 2 13.95 2.00
10 5 -2 15.77 1.87
-10 -5 2 16.61 1.82
10 5 -1 2.25 1.73
10 5 -1 -1.16 3.84
-10 -5 1 3.14 1.22
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10 5 -1 3.90 1.74
-10 -5 1 2.15 1.19
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10 5 -1 2.12 0.84
10 5 0 20.26 2.96
10 5 0 15.24 5.34
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10 5 0 15.47 2.42
-10 -5 0 18.79 2.21
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10 5 1 7.61 2.10
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10 5 1 13.36 4.44
-10 -5 -1 8.35 1.29
-10 -5 -1 7.98 1.56
-10 -5 -1 10.48 1.44
10 5 2 38.30 3.52
10 5 2 39.30 7.55
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10 5 2 41.44 6.54
-10 -5 -2 44.21 2.85
-10 -5 -2 43.14 3.21
-10 -5 -2 40.36 2.57
10 5 3 86.57 4.95
10 5 3 103.67 11.36
-10 -5 -3 90.47 3.85
10 5 3 90.91 9.42
-10 -5 -3 91.35 4.09
10 5 4 20.23 2.41
10 5 4 17.09 5.65
-10 -5 -4 20.43 1.97
10 5 4 14.46 4.10
10 5 4 18.79 3.03
-10 -5 -4 16.19 1.67
10 5 5 82.46 10.33
-10 -5 -5 91.33 3.96
10 5 5 89.37 9.86
10 5 5 81.83 5.18
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10 5 6 22.76 5.55
-10 -5 -6 31.21 2.33
10 5 6 25.95 5.34
10 5 6 35.70 3.42
10 5 7 120.19 11.76
-10 -5 -7 120.04 4.51
10 5 7 120.71 11.49
10 5 7 115.24 5.43
10 5 8 22.84 2.55
10 5 8 21.71 5.56
-10 -5 -8 23.14 1.93
10 5 8 25.93 5.60
10 5 9 40.15 2.92
10 5 9 39.59 6.38
-10 -5 -9 41.49 2.44
10 5 9 50.15 7.51
-10 -5 -9 39.37 2.50
10 5 10 7.60 1.33
-10 -5 -10 8.45 1.10
-10 -5 -10 9.24 1.14
-10 -5 -10 9.63 1.32
-10 -5 -11 1.17 0.63
-10 -5 -11 1.00 0.69
-10 -5 -11 0.53 0.92
-10 -5 -12 5.37 0.78
10 5 12 6.27 1.43
-10 -5 -12 6.71 1.01
-10 -5 -12 6.08 1.15
10 5 13 7.18 1.28
-10 -5 -13 5.79 0.83
-10 -5 -13 6.56 1.11
10 5 14 3.74 0.90
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-10 -5 -14 4.94 0.90
10 5 15 2.79 0.62
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10 5 16 0.34 0.56
-10 -5 -16 0.14 0.35
-10 -6 16 0.91 0.54
-10 -6 16 0.96 0.48
-10 -6 16 0.20 0.35
10 6 -16 1.18 0.59
-10 -6 15 12.57 1.22
-10 -6 15 11.29 1.15
10 6 -15 13.50 1.28
-10 -6 15 12.45 1.02
10 6 -14 1.10 1.14
-10 -6 14 -0.05 0.53
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-10 -6 14 -0.13 0.77
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10 6 -14 0.16 0.76
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-10 -6 13 1.18 0.92
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10 6 -13 -0.46 0.89
10 6 -12 16.24 2.30
10 6 -12 19.86 2.06
-10 -6 12 17.11 1.43
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-10 -6 12 17.06 1.76
10 6 -12 20.35 1.88
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10 6 -11 2.07 1.61
10 6 -11 3.22 1.50
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-10 -6 11 2.33 1.01
-10 -6 11 2.17 1.22
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10 6 -11 1.08 0.93
10 6 -10 104.89 5.31
10 6 -10 95.32 4.90
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10 6 -10 113.40 6.12
-10 -6 10 101.73 4.26
-10 -6 10 99.27 4.22
10 6 -10 103.43 4.25
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10 6 -9 -0.32 1.54
10 6 -9 -1.17 1.51
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10 6 -9 -0.09 0.99
10 6 -8 152.11 6.38
10 6 -8 154.06 6.60
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10 6 -8 136.64 5.99
10 6 -8 167.14 7.67
-10 -6 8 161.57 5.54
-10 -6 8 150.04 5.40
10 6 -8 151.10 5.23
-10 -6 8 162.72 5.16
10 6 -7 20.57 2.86
10 6 -7 25.16 3.21
-10 -6 7 18.14 1.94
10 6 -7 20.19 3.14
-10 -6 7 23.15 2.32
10 6 -7 19.61 2.75
10 6 -7 23.51 2.24
-10 -6 7 18.62 2.20
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10 6 -6 133.03 5.89
10 6 -6 136.39 6.55
-10 -6 6 136.90 4.83
10 6 -6 126.97 6.84
-10 -6 6 133.95 5.20
-10 -6 6 128.67 5.15
10 6 -6 137.25 4.98
-10 -6 6 144.52 4.94
10 6 -5 13.20 2.15
10 6 -5 10.84 2.60
10 6 -5 19.12 4.97
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10 6 -5 10.14 2.67
-10 -6 5 10.21 1.68
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10 6 -5 11.42 1.58
10 6 -4 19.48 2.43
10 6 -4 22.77 3.20
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10 6 -4 26.22 3.40
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10 6 -4 22.20 2.10
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10 6 -3 18.84 2.41
10 6 -3 17.94 2.89
10 6 -3 8.74 3.40
-10 -6 3 19.58 2.09
10 6 -3 16.34 3.09
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10 6 -3 17.40 1.85
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10 6 -2 105.00 5.81
10 6 -2 96.43 10.78
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10 6 -2 99.01 5.74
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10 6 -2 113.99 4.33
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10 6 -1 2.43 1.80
10 6 -1 6.81 4.14
-10 -6 1 5.56 1.49
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10 6 -1 5.10 1.90
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10 6 0 15.28 5.30
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10 6 0 15.14 2.28
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-10 -6 -1 -0.67 0.94
10 6 2 38.32 3.45
10 6 2 40.82 7.89
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10 6 2 45.15 6.62
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-10 -6 -3 0.21 1.03
10 6 4 71.76 4.17
10 6 4 73.80 10.14
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10 6 4 79.76 9.21
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10 6 5 16.04 5.16
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10 6 5 25.11 5.73
10 6 5 17.56 2.59
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10 6 6 64.09 9.00
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10 6 6 67.49 8.73
10 6 6 61.22 4.12
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-10 -6 -7 4.98 0.90
10 6 7 2.87 3.08
-10 -6 -7 7.22 1.20
10 6 7 5.37 2.47
10 6 7 5.41 1.55
10 6 8 52.43 3.32
10 6 8 49.63 7.32
-10 -6 -8 62.88 2.85
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10 7 -13 4.66 1.33
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10 7 -13 3.90 0.82
10 7 -12 14.45 1.92
10 7 -12 13.88 1.59
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10 7 -12 16.94 1.59
-10 -7 12 14.33 1.29
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10 7 -11 11.25 2.00
10 7 -11 11.05 1.73
-10 -7 11 12.52 1.36
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-10 -7 11 12.14 1.55
10 7 -11 11.61 1.42
10 7 -10 8.34 1.74
10 7 -10 5.80 1.67
-10 -7 10 11.10 1.37
10 7 -10 8.93 2.15
-10 -7 10 11.13 1.54
-10 -7 10 9.59 1.56
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10 7 -10 7.66 1.22
10 7 -9 38.78 3.11
10 7 -9 42.77 3.37
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10 7 -9 40.46 2.93
10 7 -9 43.82 4.05
-10 -7 9 41.50 2.68
-10 -7 9 41.30 2.79
10 7 -9 41.17 2.56
-10 -7 9 41.95 2.53
10 7 -8 7.63 1.91
10 7 -8 8.36 2.19
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10 7 -8 6.32 1.71
10 7 -8 8.10 2.52
-10 -7 8 7.19 1.34
-10 -7 8 7.15 1.57
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10 7 -8 7.52 1.35
10 7 -7 93.94 4.91
10 7 -7 102.07 5.37
-10 -7 7 99.54 3.96
10 7 -7 90.61 4.95
10 7 -7 98.53 5.81
-10 -7 7 96.80 4.20
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10 7 -7 96.62 3.94
-10 -7 7 110.60 4.20
10 7 -6 1.38 1.36
10 7 -6 -1.48 1.95
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10 7 -6 3.00 2.25
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-10 -7 6 0.16 1.35
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10 7 -6 1.24 0.90
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10 7 -5 98.50 5.47
10 7 -5 78.81 8.77
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10 7 -5 87.87 5.51
-10 -7 5 89.51 4.14
10 7 -5 100.55 3.96
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10 7 -4 4.12 1.46
10 7 -4 3.08 1.97
10 7 -4 -2.09 3.24
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10 7 -4 1.81 2.07
-10 -7 4 0.90 1.24
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10 7 -4 2.34 0.97
10 7 -3 35.80 2.95
10 7 -3 33.57 3.57
10 7 -3 33.76 6.48
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10 7 -3 43.74 3.93
-10 -7 3 40.23 2.91
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10 7 -2 -0.86 1.96
10 7 -2 -3.37 3.60
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10 7 -2 0.07 1.47
-10 -7 2 -0.59 1.15
-10 -7 2 -2.28 1.27
10 7 -1 40.82 3.71
10 7 -1 42.80 7.77
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-10 -7 1 39.56 2.51
10 7 -1 45.37 3.74
-10 -7 1 43.82 2.98
-10 -7 1 43.53 2.71
10 7 0 9.36 2.16
10 7 0 8.70 4.12
-10 -7 0 11.31 1.56
-10 -7 0 11.27 1.39
10 7 0 9.97 1.95
-10 -7 0 11.63 1.60
10 7 1 8.50 2.10
10 7 1 8.95 4.39
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10 7 1 9.49 2.74
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-10 -7 -2 -1.71 1.09
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10 7 3 69.72 4.12
10 7 3 71.37 9.27
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-10 -7 -3 66.87 2.84
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-10 -7 -4 16.47 1.60
10 7 4 21.27 5.01
-10 -7 -4 14.95 1.61
10 7 5 103.40 10.97
-10 -7 -5 108.79 3.79
10 7 5 100.35 5.18
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-10 -7 -6 3.21 0.83
-10 -7 -6 3.61 0.85
10 7 6 4.67 1.60
10 7 7 45.41 7.19
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-10 -7 -7 69.87 3.20
10 7 7 54.30 3.42
-10 -7 -7 58.29 2.58
10 7 8 11.72 1.75
-10 -7 -8 11.80 1.21
-10 -7 -8 13.61 1.48
-10 -7 -8 9.58 1.06
10 7 9 111.06 4.02
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-10 -7 -11 77.01 2.75
-10 -7 -11 79.69 2.87
10 7 12 0.33 0.74
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-10 -7 -12 0.32 0.55
-10 -7 -13 11.70 0.87
-10 -7 -13 11.45 0.94
10 8 -14 4.37 0.91
10 8 -13 45.41 2.53
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-10 -8 13 39.83 1.56
10 8 -13 47.06 1.93
-10 -8 13 42.90 1.61
10 8 -12 7.61 1.38
10 8 -12 8.25 1.12
-10 -8 12 9.78 0.98
-10 -8 12 8.76 0.94
10 8 -12 9.43 1.03
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10 8 -11 10.26 1.58
10 8 -11 8.27 1.44
-10 -8 11 9.03 1.08
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-10 -8 11 9.02 1.26
-10 -8 11 7.89 1.03
10 8 -11 8.62 1.06
10 8 -10 20.39 2.15
10 8 -10 19.77 2.06
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-10 -8 10 21.38 1.59
-10 -8 10 18.81 1.80
10 8 -10 21.36 1.60
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10 8 -9 3.72 1.37
10 8 -9 1.94 1.36
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10 8 -9 4.35 1.22
10 8 -9 2.53 1.64
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10 8 -9 3.26 0.86
10 8 -8 58.31 3.57
10 8 -8 61.08 3.88
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10 8 -8 58.75 3.48
10 8 -8 73.96 4.58
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10 8 -8 70.00 2.94
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10 8 -7 0.72 1.15
10 8 -7 -0.17 1.77
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10 8 -7 0.63 1.42
10 8 -7 1.37 1.81
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10 8 -7 -0.64 0.71
10 8 -6 42.09 3.07
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10 8 -5 4.37 1.50
10 8 -5 3.69 2.02
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10 8 -5 3.36 1.89
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10 8 -4 39.13 2.89
10 8 -4 39.07 3.57
10 8 -4 36.15 6.29
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10 8 -4 40.60 3.70
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10 8 -2 6.25 2.22
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10 8 1 8.97 1.89
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10 9 -11 4.67 1.02
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10 9 -10 47.88 2.68
10 9 -10 43.87 2.55
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10 9 -9 7.00 1.29
10 9 -9 7.64 1.49
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10 9 -8 4.52 1.21
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11 -9 -5 66.98 3.51
11 -9 -5 73.80 3.10
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14 5 -1 0.84 0.97
14 5 0 30.94 1.91
-14 -5 0 27.02 1.51
14 5 0 28.92 2.07
14 5 1 12.03 1.32
-14 -5 -1 12.23 1.02
14 5 1 9.53 1.01
14 5 1 9.93 1.36
14 5 2 29.20 1.85
-14 -5 -2 28.57 1.45
14 5 2 25.47 1.56
14 5 3 1.19 0.58
14 5 3 -0.79 0.69
-14 -5 -3 0.56 0.44
14 5 3 1.07 0.67
-14 -5 -3 0.03 0.34
14 5 4 -0.09 0.52
14 5 4 0.51 0.62
-14 -5 -4 0.36 0.37
14 5 4 0.81 0.61
14 5 5 1.50 0.60
14 5 5 2.53 0.73
-14 -5 -5 1.88 0.44
-14 -6 4 2.66 0.46
-14 -6 3 69.23 1.96
-14 -6 2 3.88 0.56
14 6 -2 3.61 0.85
14 6 -1 58.85 2.11
14 6 -1 60.91 2.51
14 6 0 -0.04 0.55
-14 -6 0 -0.45 0.38
14 6 0 -0.09 0.65
14 6 1 39.09 1.77
14 6 2 2.63 0.66
15 -7 -3 5.34 0.74
15 -7 -2 8.22 0.87
-15 7 2 7.77 0.76
-15 7 2 6.78 0.65
15 -7 -1 1.09 0.51
-15 7 1 0.94 0.37
15 -7 0 4.92 0.71
-15 7 0 5.83 0.75
-15 7 0 6.45 0.67
15 -7 1 16.55 0.94
-15 7 -1 14.53 1.05
-15 7 -1 15.00 0.99
-15 7 -2 -0.56 0.47
-15 7 -2 -0.28 0.36
-15 7 -3 2.66 0.52
-15 7 -3 2.48 0.49
-15 7 -3 2.99 0.53
15 -6 -5 2.64 0.62
-15 6 5 1.56 0.39
15 -6 -4 57.89 2.20
-15 6 4 53.31 1.85
15 -6 -3 0.84 0.63
-15 6 3 -0.28 0.54
-15 6 3 -0.51 0.43
15 -6 -2 28.78 1.68
-15 6 2 27.86 1.47
-15 6 2 30.33 1.51
15 -6 -1 4.17 0.82
-15 6 1 4.57 0.66
-15 6 1 4.43 0.69
15 -6 0 6.88 0.96
-15 6 0 6.23 0.80
-15 6 0 6.20 0.77
15 -6 1 1.01 0.68
-15 6 -1 0.46 0.48
-15 6 -1 0.83 0.48
15 -6 1 0.19 0.37
15 -6 2 3.34 0.64
-15 6 -2 4.69 0.76
-15 6 -2 4.86 0.68
15 -6 2 3.55 0.57
15 -6 3 0.09 0.40
15 -6 3 1.25 0.35
-15 6 -3 -0.27 0.46
-15 6 -3 1.32 0.49
15 -6 3 0.89 0.40
-15 6 -4 8.46 0.85
-15 6 -4 11.53 0.90
-15 6 -4 9.25 0.90
15 -6 4 8.68 0.77
-15 6 -5 2.43 0.56
15 -6 5 1.24 0.40
-15 5 7 20.08 1.04
15 -5 -6 4.66 0.77
15 -5 -6 3.51 0.57
-15 5 6 3.31 0.58
15 -5 -5 32.13 1.73
15 -5 -5 28.57 1.41
15 -5 -4 16.54 1.41
-15 5 4 14.93 1.04
-15 5 4 17.55 1.24
15 -5 -3 12.19 0.92
15 -5 -3 17.80 1.48
-15 5 3 12.51 1.01
-15 5 3 16.09 1.22
15 -5 -2 0.22 0.71
-15 5 2 -0.17 0.56
-15 5 2 -0.40 0.50
-15 5 2 0.69 0.51
15 -5 -1 9.95 1.20
-15 5 1 8.29 0.88
-15 5 1 10.98 1.04
15 -5 0 0.03 0.65
-15 5 0 0.56 0.58
-15 5 0 -1.08 0.57
15 -5 1 0.91 0.63
-15 5 -1 0.16 0.51
-15 5 -1 0.83 0.57
15 -5 2 3.34 0.77
-15 5 -2 4.16 0.77
-15 5 -2 3.85 0.69
15 -5 3 3.54 0.69
-15 5 -3 2.21 0.67
-15 5 -3 3.81 0.68
-15 5 -4 0.49 0.47
-15 5 -4 1.30 0.60
-15 5 -4 0.22 0.41
15 -5 4 0.11 0.47
-15 5 -5 3.20 0.56
-15 5 -5 2.27 0.64
15 -5 5 2.06 0.52
-15 5 -6 1.95 0.56
15 -5 6 2.71 0.50
-15 5 -7 9.54 0.81
15 -5 7 9.15 0.71
-15 4 8 23.56 1.15
15 -4 -7 5.09 0.77
-15 4 7 6.78 0.74
15 -4 -6 6.08 0.91
-15 4 6 5.09 0.72
-15 4 6 7.36 0.84
15 -4 -5 1.72 0.79
-15 4 5 1.71 0.58
-15 4 5 2.31 0.62
15 -4 -4 44.30 2.28
-15 4 4 39.09 1.81
15 -4 -3 0.19 0.80
-15 4 3 -0.15 0.54
-15 4 3 -0.22 0.63
-15 4 3 0.35 0.55
15 -4 -2 39.15 2.28
-15 4 2 34.43 1.65
-15 4 2 34.17 1.75
15 -4 -1 0.55 0.73
-15 4 1 0.91 0.57
-15 4 1 -0.16 0.59
-15 4 1 0.08 0.61
15 -4 0 6.43 1.08
15 -4 0 6.76 0.93
-15 4 0 6.52 0.81
-15 4 0 5.24 0.79
-15 4 0 7.58 0.96
15 -4 1 0.71 0.72
15 -4 1 -0.43 0.67
-15 4 -1 0.74 0.56
-15 4 -1 0.05 0.50
15 -4 2 3.31 0.80
-15 4 -2 3.01 0.67
-15 4 -2 4.90 0.77
15 -4 3 0.60 0.58
15 -4 3 0.97 0.74
-15 4 -3 -0.21 0.54
-15 4 -3 -0.43 0.48
15 -4 4 14.67 1.01
15 -4 4 20.63 1.49
-15 4 -4 16.97 1.23
-15 4 -4 19.91 1.21
-15 4 -4 22.54 1.47
15 -4 5 -0.20 0.63
-15 4 -5 0.21 0.35
15 -4 5 0.25 0.42
-15 4 -6 43.89 1.85
15 -4 6 44.96 1.77
-15 4 -7 7.37 0.78
15 -4 7 7.25 0.70
-15 3 8 23.82 1.29
-15 3 8 31.21 1.42
15 -3 -7 12.91 1.15
-15 3 7 14.06 1.11
-15 3 7 16.74 1.19
15 -3 -6 1.57 0.74
-15 3 6 1.41 0.60
-15 3 6 1.73 0.59
15 -3 -5 20.17 1.65
-15 3 5 19.79 1.39
15 -3 -4 4.32 1.05
-15 3 4 4.53 0.84
-15 3 4 3.96 0.76
15 -3 -3 16.08 1.55
-15 3 3 16.73 1.35
15 -3 -2 0.04 0.80
-15 3 2 -1.20 0.78
-15 3 2 -0.24 0.56
15 -3 -1 9.99 1.34
15 -3 -1 10.02 1.08
-15 3 1 7.12 0.95
-15 3 1 10.17 1.07
15 -3 0 12.14 1.42
15 -3 0 13.58 1.26
-15 3 0 11.70 0.97
-15 3 0 11.40 1.15
-15 3 0 15.82 1.28
15 -3 1 1.30 0.73
15 -3 1 1.57 0.70
-15 3 -1 1.96 0.51
-15 3 -1 2.23 0.68
-15 3 -1 2.38 0.67
15 -3 2 8.36 1.12
15 -3 2 9.42 1.18
-15 3 -2 7.28 0.84
-15 3 -2 10.33 1.01
15 -3 3 0.58 0.55
15 -3 3 0.63 0.76
-15 3 -3 1.14 0.53
-15 3 -3 1.25 0.51
15 -3 4 9.02 0.91
15 -3 4 12.52 1.32
-15 3 -4 11.49 0.95
-15 3 -4 10.98 1.10
15 -3 5 0.50 0.72
-15 3 -5 0.26 0.53
-15 3 -5 -0.57 0.39
15 -3 6 5.60 0.87
-15 3 -6 6.06 0.65
-15 3 -6 6.42 0.82
15 -3 6 7.26 0.78
15 -3 7 2.37 0.69
-15 3 -7 1.21 0.50
15 -3 7 1.39 0.43
-15 2 9 13.72 0.97
-15 2 9 17.89 1.04
15 -2 -8 4.73 0.75
-15 2 8 6.46 0.80
15 -2 -7 4.85 0.82
-15 2 7 4.67 0.84
-15 2 7 6.29 0.81
15 -2 -6 19.55 1.56
-15 2 6 17.72 1.35
15 -2 -5 0.29 0.81
-15 2 5 0.49 0.68
-15 2 5 1.76 0.59
15 -2 -4 18.75 1.69
-15 2 4 17.74 1.44
-15 2 4 22.48 1.47
15 -2 -3 6.98 1.21
-15 2 3 6.44 0.98
15 -2 -2 13.89 1.55
15 -2 -2 10.93 1.06
-15 2 2 12.10 1.29
-15 2 2 14.65 1.25
15 -2 -1 3.95 1.06
15 -2 -1 4.06 0.85
-15 2 1 4.05 0.88
-15 2 1 6.11 0.84
15 -2 0 6.52 1.18
15 -2 0 5.95 1.03
-15 2 0 5.45 0.95
-15 2 0 5.86 0.83
15 -2 1 21.86 1.71
15 -2 1 26.01 1.76
-15 2 -1 22.28 1.60
-15 2 -1 26.00 1.52
15 -2 2 2.06 0.75
15 -2 2 2.55 0.89
-15 2 -2 1.18 0.40
-15 2 -2 2.36 0.55
15 -2 3 28.98 1.92
-15 2 -3 25.68 1.32
-15 2 -3 29.30 1.46
-15 2 -3 27.19 1.58
15 -2 4 4.17 0.65
15 -2 4 7.35 1.13
-15 2 -4 5.88 0.71
-15 2 -4 6.45 0.81
-15 2 -4 5.08 0.63
15 -2 5 20.73 1.55
-15 2 -5 19.69 1.13
-15 2 -5 17.28 1.19
15 -2 6 8.76 1.08
-15 2 -6 7.92 0.72
-15 2 -6 8.23 0.82
15 -2 6 9.47 0.87
15 -2 7 0.14 0.54
-15 2 -7 0.27 0.37
-15 2 -7 -0.03 0.39
15 -2 7 0.67 0.35
15 -2 8 11.74 0.93
-15 1 9 2.53 0.55
-15 1 9 5.37 0.63
15 -1 -8 13.12 1.06
-15 1 8 15.99 1.16
15 -1 -7 2.36 0.79
-15 1 7 2.69 0.70
-15 1 7 3.90 0.66
15 -1 -6 20.64 1.61
-15 1 6 18.02 1.39
15 -1 -5 3.11 0.92
-15 1 5 4.02 0.77
-15 1 5 5.15 0.79
15 -1 -4 11.59 1.43
-15 1 4 8.85 1.12
-15 1 4 13.33 1.17
15 -1 -3 12.10 1.48
-15 1 3 10.23 1.21
-15 1 3 12.74 1.13
15 -1 -2 5.42 1.20
15 -1 -2 4.73 0.84
-15 1 2 4.43 0.98
-15 1 2 6.99 0.90
15 -1 -1 -1.11 0.87
15 -1 -1 -0.33 0.79
-15 1 1 -0.05 0.42
-15 1 1 -0.18 0.74
-15 1 1 0.06 0.43
15 -1 0 15.58 1.55
15 -1 0 14.96 1.41
-15 1 0 14.62 1.07
-15 1 0 15.85 1.43
-15 1 0 17.34 1.20
15 -1 1 0.58 0.70
15 -1 1 0.23 0.76
-15 1 -1 0.71 0.43
-15 1 -1 -0.59 0.74
-15 1 -1 0.20 0.39
15 -1 2 25.73 1.73
15 -1 2 32.32 2.01
-15 1 -2 28.40 1.51
-15 1 -2 33.02 1.50
-15 1 -2 28.01 1.49
15 -1 3 1.70 0.58
15 -1 3 1.39 0.89
-15 1 -3 1.93 0.55
-15 1 -3 2.10 0.53
-15 1 -3 0.08 0.25
-15 1 -4 32.87 1.58
-15 1 -4 30.69 1.47
15 -1 5 0.20 0.72
-15 1 -5 0.10 0.40
-15 1 -5 0.93 0.44
-15 1 -6 28.26 1.36
15 -1 6 28.15 1.30
15 -1 7 2.44 0.68
-15 1 -7 1.48 0.41
-15 1 -8 9.40 0.73
15 0 -8 2.72 0.64
-15 0 8 3.27 0.65
-15 0 8 4.92 0.62
15 0 -7 7.34 0.99
-15 0 7 8.49 0.94
-15 0 7 10.80 0.88
15 0 -7 9.91 0.93
15 0 -6 0.59 0.71
-15 0 6 0.71 0.57
-15 0 6 0.69 0.45
15 0 -6 0.42 0.56
15 0 -5 -0.11 0.79
-15 0 5 -0.80 0.69
-15 0 5 0.98 0.51
15 0 -5 1.24 0.62
15 0 -4 8.40 1.23
-15 0 4 8.96 1.14
-15 0 4 9.72 0.94
15 0 -3 1.85 0.94
-15 0 3 2.74 0.51
-15 0 3 2.37 0.71
-15 0 3 3.85 0.65
15 0 -2 8.87 1.31
15 0 -2 10.43 1.09
-15 0 2 9.43 0.87
-15 0 2 9.68 1.12
-15 0 2 11.24 0.98
15 0 -1 27.02 1.94
15 0 -1 28.78 1.77
-15 0 1 27.47 1.49
-15 0 1 26.84 1.75
-15 0 1 29.48 1.46
15 0 0 4.68 1.06
15 0 0 6.24 1.05
-15 0 0 4.27 0.72
-15 0 0 4.72 0.77
-15 0 0 4.11 0.60
15 0 1 43.28 2.30
15 0 1 46.98 2.36
-15 0 -1 45.26 1.94
-15 0 -1 45.47 2.24
15 0 2 0.07 0.61
15 0 2 -0.75 0.88
-15 0 -2 0.55 0.51
15 0 3 35.01 2.03
-15 0 -3 31.78 1.61
15 0 4 4.89 1.02
-15 0 -4 3.87 0.67
15 0 5 21.42 1.54
-15 0 -5 20.27 1.25
15 0 6 2.49 0.68
-15 0 -6 3.63 0.59
15 0 7 6.25 0.81
-15 0 -7 4.55 0.57
15 1 -8 16.55 1.04
15 1 -7 3.69 0.76
-15 -1 7 3.43 0.63
15 1 -7 4.38 0.66
15 1 -6 14.61 1.32
-15 -1 6 16.73 1.20
-15 -1 6 17.57 1.01
15 1 -6 18.78 1.25
15 1 -5 20.90 1.63
-15 -1 5 18.41 1.01
-15 -1 5 19.68 1.35
-15 -1 5 24.51 1.19
15 1 -5 23.36 1.41
15 1 -4 7.64 1.17
-15 -1 4 6.90 0.72
-15 -1 4 8.79 1.03
-15 -1 4 7.81 0.70
15 1 -3 1.93 0.84
15 1 -3 1.51 0.58
-15 -1 3 1.14 0.46
-15 -1 3 1.59 0.67
-15 -1 3 1.90 0.43
15 1 -2 1.94 0.82
15 1 -2 2.01 0.71
-15 -1 2 3.21 0.63
-15 -1 2 1.26 0.66
15 1 -1 2.12 0.82
15 1 -1 2.45 0.83
-15 -1 1 1.51 0.54
-15 -1 1 1.12 0.67
15 1 0 10.92 1.25
15 1 0 13.10 1.33
-15 -1 0 11.81 1.06
-15 -1 0 13.31 1.26
15 1 1 1.60 0.69
15 1 1 2.97 0.90
-15 -1 -1 2.03 0.61
15 1 2 20.02 1.59
-15 -1 -2 16.82 1.22
15 1 3 1.50 0.82
-15 -1 -3 -0.04 0.50
15 1 4 41.71 2.08
-15 -1 -4 41.26 1.77
15 1 5 0.47 0.63
-15 -1 -5 0.10 0.39
15 1 6 16.15 1.20
-15 -1 -6 15.31 1.00
-15 -1 -7 1.99 0.41
15 2 -7 17.27 1.21
15 2 -7 20.71 1.11
15 2 -6 16.21 1.30
-15 -2 6 14.29 0.96
15 2 -6 17.65 1.09
15 2 -5 7.58 1.05
-15 -2 5 5.44 0.58
-15 -2 5 8.14 0.83
15 2 -4 8.18 1.10
-15 -2 4 8.82 0.78
-15 -2 4 9.24 0.86
15 2 -3 0.97 0.68
-15 -2 3 0.00 0.39
-15 -2 3 -0.45 0.57
15 2 -2 9.72 1.15
15 2 -2 10.96 1.06
-15 -2 2 11.80 0.98
-15 -2 2 9.97 0.98
15 2 -1 10.35 1.07
-15 -2 1 11.90 1.01
15 2 0 0.53 0.63
15 2 0 -0.62 0.64
-15 -2 0 0.12 0.43
15 2 1 23.91 1.62
-15 -2 -1 20.86 1.31
15 2 2 2.53 0.79
-15 -2 -2 1.40 0.50
15 2 3 36.07 1.89
-15 -2 -3 32.37 1.54
15 2 4 0.36 0.60
-15 -2 -4 -0.10 0.42
15 2 5 34.96 1.66
-15 -2 -5 34.84 1.45
-15 -2 -6 2.87 0.46
15 3 -5 9.45 0.99
15 3 -4 1.40 0.60
-15 -3 4 1.47 0.40
15 3 -3 53.79 2.22
-15 -3 3 57.09 1.86
15 3 -2 2.30 0.68
-15 -3 2 3.76 0.59
15 3 -1 23.08 1.35
-15 -3 1 24.81 1.30
15 3 0 3.66 0.69
15 3 0 5.11 0.81
-15 -3 0 5.22 0.68
15 3 1 3.33 0.74
-15 -3 -1 2.65 0.54
15 3 2 1.94 0.67
-15 -3 -2 2.95 0.56
15 3 3 0.16 0.54
-15 -3 -3 0.58 0.42
15 3 4 6.06 0.77
-15 -3 -4 6.06 0.60
0 0 0 0.00 0.00
TITL 082amm17-smart in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184 12.747730 13.009207 19.857406 92.3462 90.9972 96.6033
ZERR 2.00 0.000251 0.000272 0.000400 0.0017 0.0016 0.0017
LATT 1
SFAC C H B F P Rh
UNIT 108.00 132.00 2.00 48.00 4.00 2.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 70723
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.961
_oxdiff_exptl_absorpt_empirical_full_min 0.680
data_1-C4H10
# start Validation Reply Form
_vrf_PLAT971_1-C4H10
;
PROBLEM: Check Calcd Resid. Dens. 1.67A From C26 3.51 eA-3
RESPONSE: The origin of this residual electron density relates to a positional
disorder affecting a dicyclohexylphosphino group from the
1,2-Bis(dicyclohexylphosphino)ethane phosphine ligand from the
asymmetric unit and also the Rh metal centres. These are too small contribution
to be satisfactorily modelled. As such it was deemed better to retain this
electron density with a low R-factor.
;
_vrf_PLAT910_1-C4H10
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: The sequential single-crystal to single-crystal transformation
caused a loss in data quality at high angles. Because of this data set
was collected to satisfy a sine(theta_max)/wavelength 0.82 giving
an acceptable R-factor.
;
_vrf_PLAT973_1-C4H10
;
PROBLEM: Check Calcd Positive Resid. Density on Rh1A 1.87 eA-3
RESPONSE: The origin of this residual electron density relates to a positional
disorder affecting a dicyclohexylphosphino group from the
1,2-Bis(dicyclohexylphosphino)ethane phosphine ligand from the
asymmetric unit and also the Rh metal centres. These are too small contribution
to be satisfactorily modelled. As such it was deemed better to retain this
electron density with a low R-factor.
;
# end Validation Reply Form
_audit_creation_date 2019-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number '2018/1'
_audit_contact_author_address ?
_audit_contact_author_email ?
_audit_contact_author_name ''
_audit_contact_author_phone ?
_publ_contact_author_id_orcid ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
(2009), J. Appl. Cryst. 42, 339-341.
Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety '1(C30 H58 P2 Rh), C32 H12 B F24'
_chemical_formula_sum 'C62 H70 B F24 P2 Rh'
_chemical_formula_weight 1446.84
_chemical_melting_point ?
_chemical_oxdiff_formula 'C54 H66 Rh1 B1 F24 P2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Rh' 'Rh' 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system 'monoclinic'
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 1 21/n 1'
_space_group_name_Hall '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 19.1238(3)
_cell_length_b 34.6204(5)
_cell_length_c 19.5735(3)
_cell_angle_alpha 90
_cell_angle_beta 90.624(2)
_cell_angle_gamma 90
_cell_volume 12958.3(3)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 39184
_cell_measurement_temperature 100(1)
_cell_measurement_theta_max 76.0130
_cell_measurement_theta_min 2.2130
_shelx_estimated_absorpt_T_max 0.675
_shelx_estimated_absorpt_T_min 0.600
_exptl_absorpt_coefficient_mu 3.561
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.59675
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour red
_exptl_crystal_colour_primary red
_exptl_crystal_density_diffrn 1.483
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 5904
_exptl_crystal_size_max 0.16
_exptl_crystal_size_mid 0.14
_exptl_crystal_size_min 0.12
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0943
_diffrn_reflns_av_unetI/netI 0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -22
_diffrn_reflns_limit_k_max 31
_diffrn_reflns_limit_k_min -42
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 160559
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 70.076
_diffrn_reflns_theta_min 4.448
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 100(1)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
--------------------------------------------------------------------------
1 \w -79.00 -23.00 1.00 10.00 -- -42.41 -38.00 30.00 56
2 \w -112.00 -80.00 1.00 10.00 -- -42.41 -38.00 30.00 32
3 \w -44.00 25.00 1.00 10.00 -- -42.41 38.00-180.00 69
4 \w 60.00 109.00 1.00 10.00 -- 42.41 178.00 60.00 49
5 \w 98.00 137.00 1.00 40.00 -- 111.00 125.00 -60.00 39
6 \w 137.00 174.00 1.00 40.00 -- 111.00 125.00 -90.00 37
7 \w 140.00 167.00 1.00 40.00 -- 111.00 125.00-120.00 27
8 \w 143.00 178.00 1.00 40.00 -- 111.00 45.00 0.00 35
9 \w 95.00 123.00 1.00 40.00 -- 111.00 125.00-120.00 28
10 \w 36.00 83.00 1.00 40.00 -- 111.00 -30.00 -90.00 47
11 \w 61.00 86.00 1.00 40.00 -- 111.00 -45.00-180.00 25
12 \w 36.00 90.00 1.00 40.00 -- 111.00 -30.00-150.00 54
13 \w 47.00 105.00 1.00 40.00 -- 111.00 -77.00 0.00 58
14 \w 72.00 98.00 1.00 40.00 -- 111.00 -45.00 90.00 26
15 \w 40.00 92.00 1.00 40.00 -- 111.00 -45.00 150.00 52
16 \w -96.00 -20.00 1.00 10.00 -- -42.41 -38.00 -60.00 76
17 \w -113.00 -16.00 1.00 10.00 -- -42.41 -57.00-150.00 97
18 \w 2.00 76.00 1.00 10.00 -- 42.41 -99.00 90.00 74
19 \w 100.00 127.00 1.00 10.00 -- 42.41 178.00 -30.00 27
20 \w 67.00 97.00 1.00 40.00 -- 111.00 -95.00-180.00 30
21 \w 96.00 127.00 1.00 40.00 -- 111.00 125.00 90.00 31
22 \w 65.00 117.00 1.00 40.00 -- 111.00-125.00 -30.00 52
23 \w 153.00 178.00 1.00 40.00 -- 111.00 125.00 0.00 25
24 \w 42.00 91.00 1.00 40.00 -- 111.00 -30.00 60.00 49
25 \w 89.00 120.00 1.00 40.00 -- 111.00-125.00 150.00 31
26 \w 62.00 105.00 1.00 40.00 -- 111.00-125.00 0.00 43
27 \w 87.00 138.00 1.00 40.00 -- 111.00 -77.00 90.00 51
28 \w 40.00 94.00 1.00 40.00 -- 111.00 -45.00 0.00 54
29 \w 65.00 121.00 1.00 40.00 -- 111.00-125.00 30.00 56
30 \w 106.00 133.00 1.00 40.00 -- 111.00 125.00 30.00 27
31 \w 95.00 134.00 1.00 40.00 -- 111.00 125.00 0.00 39
32 \w 128.00 170.00 1.00 40.00 -- 111.00 45.00 -30.00 42
33 \w 141.00 178.00 1.00 40.00 -- 111.00 125.00 30.00 37
34 \w 44.00 73.00 1.00 40.00 -- 111.00 -77.00 30.00 29
35 \w 75.00 129.00 1.00 40.00 -- 111.00 -77.00 30.00 54
36 \w 88.00 125.00 1.00 40.00 -- 111.00 30.00 120.00 37
37 \w 138.00 165.00 1.00 40.00 -- 111.00 30.00 120.00 27
38 \w 96.00 121.00 1.00 40.00 -- 111.00-125.00-150.00 25
39 \w 43.00 70.00 1.00 40.00 -- 111.00 -77.00 90.00 27
40 \w 92.00 117.00 1.00 40.00 -- 111.00 45.00 -30.00 25
41 \w 148.00 174.00 1.00 40.00 -- 111.00 125.00 90.00 26
42 \w 45.00 72.00 1.00 40.00 -- 111.00-125.00 -90.00 27
43 \w 87.00 121.00 1.00 40.00 -- 111.00-125.00 -90.00 34
44 \w 73.00 168.00 1.00 40.00 -- 111.00 15.00 60.00 95
45 \w 39.00 66.00 1.00 40.00 -- 111.00-125.00-150.00 27
46 \w 55.00 85.00 1.00 40.00 -- 111.00 -30.00 -60.00 30
47 \w 64.00 91.00 1.00 40.00 -- 111.00 -30.00 120.00 27
48 \w 55.00 82.00 1.00 40.00 -- 111.00 -45.00-120.00 27
49 \w 96.00 121.00 1.00 40.00 -- 111.00-125.00 60.00 25
50 \w 96.00 121.00 1.00 40.00 -- 111.00-125.00 90.00 25
51 \w 131.00 158.00 1.00 40.00 -- 111.00 45.00 -90.00 27
52 \w 47.00 72.00 1.00 40.00 -- 111.00 -30.00 0.00 25
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0144213000
_diffrn_orient_matrix_UB_12 0.0215964000
_diffrn_orient_matrix_UB_13 0.0672036000
_diffrn_orient_matrix_UB_21 -0.0779624000
_diffrn_orient_matrix_UB_22 -0.0109303000
_diffrn_orient_matrix_UB_23 -0.0057732000
_diffrn_orient_matrix_UB_31 0.0144504000
_diffrn_orient_matrix_UB_32 -0.0373370000
_diffrn_orient_matrix_UB_33 0.0405215000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 20416
_reflns_number_total 24598
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 74.33
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max 3.419
_refine_diff_density_min -1.759
_refine_diff_density_rms 0.144
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.059
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1939
_refine_ls_number_reflns 24598
_refine_ls_number_restraints 1706
_refine_ls_R_factor_all 0.1054
_refine_ls_R_factor_gt 0.0949
_refine_ls_restrained_S_all 1.040
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1157P)^2^+92.2620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2456
_refine_ls_wR_factor_ref 0.2543
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Restrained distances
P2A-C25B \\sim P2A-C25A
with sigma of 0.02
C25B-C26B \\sim C25A-C26A \\sim C26B-C27B \\sim C26A-C27A \\sim C27B-C28B
\\sim C27A-C28A \\sim C29B-
C28B \\sim C29A-C28A \\sim C29A-C30A \\sim C29B-C30B \\sim C30B-C25B \\sim
C30A-C25A
with sigma of 0.02
C26B-C30B \\sim C30B-C28B
with sigma of 0.04
C25B-C29A \\sim C29A-C27B
with sigma of 0.04
C26A-C30A \\sim C30A-C28A
with sigma of 0.04
C25A-C29A \\sim C29A-C27A
with sigma of 0.04
C1C-C2B \\sim C1B-C2B
with sigma of 0.02
C3C-C2B \\sim C3B-C2B
with sigma of 0.02
P1A-C7B \\sim P1A-C7A
with sigma of 0.02
C8B-C7B \\sim C8A-C7A \\sim C9A-C8A \\sim C9B-C8B \\sim C10B-C9B \\sim
C10A-C9A \\sim C11A-C10A ~
C11B-C10B \\sim C12A-C11A \\sim C12B-C11B \\sim C12A-C7A \\sim C12B-C7B
with sigma of 0.02
C7B-C11B \\sim C11B-C9B
with sigma of 0.04
C12B-C8B \\sim C8B-C10B
with sigma of 0.04
C7A-C11A \\sim C11A-C9A
with sigma of 0.04
C8A-C12B \\sim C12B-C10A
with sigma of 0.04
C4B-C2B \\sim C4C-C2B
with sigma of 0.02
F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F3AA-F1AA \\sim F3AA-F2AA \\sim F1AA-F2AA
with sigma of 0.04
C37-F1 \\sim C37-F2 \\sim C37-F3 \\sim C37-F3AA \\sim C37-F1AA \\sim C37-F2AA
with sigma of 0.02
F17-F18 \\sim F17-F16 \\sim F17B-F18B \\sim F17B-F16B \\sim F18B-F16B \\sim
F18-F16
with sigma of 0.04
C54-F17 \\sim C54-F17B \\sim C54-F18B \\sim C54-F18 \\sim C54-F16B \\sim
C54-F16
with sigma of 0.02
F13-F14 \\sim F13-F15 \\sim F14-F15 \\sim F13B-F14B \\sim F13B-F15B \\sim
F14B-F15B
with sigma of 0.04
C53-F13 \\sim C53-F14 \\sim C53-F15 \\sim C53-F13B \\sim C53-F14B \\sim
C53-F15B
with sigma of 0.02
F1A-F2A \\sim F1A-F3A \\sim F2A-F3A \\sim F2B-F1B \\sim F2B-F3B \\sim F1B-F3B
with sigma of 0.04
C37A-F1A \\sim C37A-F2A \\sim C37A-F3A \\sim C37A-F2B \\sim C37A-F1B \\sim
C37A-F3B
with sigma of 0.02
F13A-F14A \\sim F13A-F15A \\sim F14A-F15A \\sim F13C-F15C \\sim F13C-F14C
\\sim F15C-F14C
with sigma of 0.04
C53A-F13A \\sim C53A-F14A \\sim C53A-F15A \\sim C53A-F13C \\sim C53A-F15C
\\sim C53A-F14C
with sigma of 0.02
C2-C1A \\sim C1-C2
with sigma of 0.02
C4-C2 \\sim C4A-C2
with sigma of 0.02
C3A-C2 \\sim C3-C2
with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C25B \\sim
C26B \\sim C27B \\sim C28B \\sim C29B \\sim C30B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C7B \\sim C8B
\\sim C9B \\sim C10B \\sim C11B \\sim C12B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C2B \\sim C1C \\sim C3C \\sim C4C \\sim C1B \\sim C3B \\sim C4B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C37 \\sim F1 \\sim F2 \\sim F3 \\sim F1AA \\sim F2AA \\sim F3AA: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C54 \\sim F16 \\sim F17 \\sim F18 \\sim F16B \\sim F17B \\sim F18B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C53 \\sim F13 \\sim F14 \\sim F15 \\sim F13B \\sim F14B \\sim F15B: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C37A \\sim F1A \\sim F2A \\sim F3A \\sim F1B \\sim F2B \\sim F3B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C53A \\sim F13A \\sim F14A \\sim F15A \\sim F13C \\sim F14C \\sim F15C: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C2 \\sim C1 \\sim C3 \\sim C4 \\sim C1A \\sim C3A \\sim C4A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C25A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C26B) \\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C25B) \\sim Ueq,
Uanis(C30B) \\sim Ueq, Uanis(C29B) \\sim Ueq, Uanis(C28B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C1C) \\sim Ueq, Uanis(C1B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.014
Uanis(C7A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C7B) \\sim Ueq,
Uanis(C8B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C11B)
\\sim Ueq, Uanis(C12B) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(F13) \\sim Ueq, Uanis(F13B) \\sim Ueq, Uanis(F14B) \\sim Ueq, Uanis(F14)
\\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F15B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F15C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
C25A, C26A, C27A, C28A, C29A, C30A, C25B, C26B, C27B, C28B, C29B, C30B
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C7A, C8A, C9A, C10A, C11A, C12A, C7B, C8B, C9B, C10B, C11B, C12B
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C2B, C1C, C3C, C4C, C1B, C3B, C4B
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C37, F1, F2, F3, F1AA, F2AA, F3AA
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C54, F16, F17, F18, F16B, F17B, F18B
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C53, F13, F14, F15, F13B, F14B, F15B
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C37A, F1A, F2A, F3A, F1B, F2B, F3B
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C53A, F13A, F14A, F15A, F13C, F14C, F15C
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C2, C1, C3, C4, C1A, C3A, C4A
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26E)=Sof(H26F)=Sof(C27B)=Sof(H27E)=
Sof(H27F)=Sof(C28B)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29E)=Sof(H29F)=
Sof(C30B)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27C)=
Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=
Sof(C30A)=Sof(H30C)=Sof(H30D)=FVAR(1)
Sof(H2C)=Sof(C1B)=Sof(H1D)=Sof(H1E)=Sof(H1F)=Sof(C3B)=Sof(H3D)=Sof(H3E)=
Sof(H3F)=Sof(C4B)=Sof(H4D)=Sof(H4E)=Sof(H4F)=1-FVAR(2)
Sof(H2D)=Sof(C1C)=Sof(H1AD)=Sof(H1AE)=Sof(H1AF)=Sof(C3C)=Sof(H3AD)=Sof(H3AE)=
Sof(H3AF)=Sof(C4C)=Sof(H4AD)=Sof(H4AE)=Sof(H4AF)=FVAR(2)
Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=
Sof(C10B)=Sof(H10E)=Sof(H10F)=Sof(C11B)=Sof(H11E)=Sof(H11F)=Sof(C12B)=
Sof(H12E)=Sof(H12F)=1-FVAR(3)
Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=
Sof(H12C)=Sof(H12D)=FVAR(3)
Sof(H2B)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
Sof(H3AC)=Sof(C4A)=Sof(H0AA)=Sof(H2AA)=Sof(H4AA)=1-FVAR(4)
Sof(H2A)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(4)
Sof(F16B)=Sof(F17B)=Sof(F18B)=1-FVAR(5)
Sof(F16)=Sof(F17)=Sof(F18)=FVAR(5)
Sof(F1AA)=Sof(F2AA)=Sof(F3AA)=1-FVAR(6)
Sof(F1)=Sof(F2)=Sof(F3)=FVAR(6)
Sof(F13B)=Sof(F14B)=Sof(F15B)=1-FVAR(7)
Sof(F13)=Sof(F14)=Sof(F15)=FVAR(7)
Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(8)
Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(8)
Sof(F13C)=Sof(F14C)=Sof(F15C)=1-FVAR(9)
Sof(F13A)=Sof(F14A)=Sof(F15A)=FVAR(9)
6.a Ternary CH refined with riding coordinates:
C2B(H2D), C2B(H2C), C13A(H13A), C19A(H19A), C7A(H7A), C25A(H25A), C7B(H7B),
C25B(H25B), C2(H2A), C2(H2B), C7(H7), C13(H13), C19(H19), C25(H25)
6.b Secondary CH2 refined with riding coordinates:
C5A(H5AA,H5AB), C6A(H6AA,H6AB), C14A(H14C,H14D), C15A(H15C,H15D), C16A(H16C,
H16D), C17A(H17C,H17D), C18A(H18C,H18D), C20A(H20C,H20D), C21A(H21C,H21D),
C22A(H22C,H22D), C23A(H23C,H23D), C24A(H24C,H24D), C8A(H8AA,H8AB), C9A(H9AA,
H9AB), C10A(H10C,H10D), C11A(H11C,H11D), C12A(H12C,H12D), C26A(H26C,H26D),
C27A(H27C,H27D), C28A(H28C,H28D), C29A(H29C,H29D), C30A(H30C,H30D), C8B(H8BA,
H8BB), C9B(H9BA,H9BB), C10B(H10E,H10F), C11B(H11E,H11F), C12B(H12E,H12F),
C26B(H26E,H26F), C27B(H27E,H27F), C28B(H28E,H28F), C29B(H29E,H29F), C30B(H30E,
H30F), C5(H5B,H5A), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B),
C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26B,H26A), C27(H27A,H27B),
C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
6.c Aromatic/amide H refined with riding coordinates:
C32(H32), C32A(H32A), C34(H34), C34A(H34A), C36(H36), C36A(H36A), C40(H40),
C40A(H40A), C42(H42), C42A(H42A), C44(H44), C44A(H44A), C48(H48), C48A(H48A),
C50(H50), C50A(H50A), C52(H52), C52A(H52A), C56(H56), C56A(H56A), C58(H58),
C58A(H58A), C60(H60), C60A(H60A)
6.d Idealised Me refined as rotating group:
C1C(H1AD,H1AE,H1AF), C3C(H3AD,H3AE,H3AF), C4C(H4AD,H4AE,H4AF), C1B(H1D,H1E,
H1F), C3B(H3D,H3E,H3F), C4B(H4D,H4E,H4F), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C),
C4(H4A,H4B,H4C), C1A(H1AA,H1AB,H1AC), C3A(H3AA,H3AB,H3AC), C4A(H0AA,H2AA,H4AA)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.22808(2) 0.27180(2) -0.20827(2) 0.01987(13) Uani 1 1 d . . . . .
Rh1A Rh 0.74710(2) 0.52269(2) 0.75060(2) 0.02386(13) Uani 1 1 d . . . . .
P1A P 0.73175(7) 0.47487(4) 0.82167(7) 0.0174(3) Uani 1 1 d D . . . .
P2A P 0.76739(7) 0.47773(4) 0.67474(7) 0.0194(3) Uani 1 1 d D . . . .
C2B C 0.7494(5) 0.5908(2) 0.7190(4) 0.0491(18) Uani 1 1 d D U . . .
H2D H 0.754105 0.564746 0.697357 0.059 Uiso 0.44(4) 1 calc R . P A 1
H2C H 0.760664 0.564948 0.699031 0.059 Uiso 0.56(4) 1 calc R . P A 2
C5A C 0.7567(3) 0.42795(17) 0.7846(3) 0.0240(12) Uani 1 1 d . . . . .
H5AA H 0.806323 0.422381 0.795458 0.029 Uiso 1 1 calc R . . . .
H5AB H 0.727734 0.407154 0.804430 0.029 Uiso 1 1 calc R . . . .
C6A C 0.7458(3) 0.42910(17) 0.7070(3) 0.0242(12) Uani 1 1 d . . . . .
H6AA H 0.696561 0.422822 0.695526 0.029 Uiso 1 1 calc R . . . .
H6AB H 0.776149 0.409637 0.685108 0.029 Uiso 1 1 calc R . . . .
C13A C 0.7840(3) 0.48104(16) 0.9003(3) 0.0202(11) Uani 1 1 d . . . . .
H13A H 0.764183 0.503954 0.924465 0.024 Uiso 1 1 calc R . . . .
C14A C 0.8608(3) 0.49082(19) 0.8854(3) 0.0265(12) Uani 1 1 d . . . . .
H14C H 0.883335 0.468489 0.862963 0.032 Uiso 1 1 calc R . . . .
H14D H 0.862773 0.513072 0.853690 0.032 Uiso 1 1 calc R . . . .
C15A C 0.9005(3) 0.5007(2) 0.9516(3) 0.0317(14) Uani 1 1 d . . . . .
H15C H 0.950354 0.505380 0.941236 0.038 Uiso 1 1 calc R . . . .
H15D H 0.881027 0.524609 0.971455 0.038 Uiso 1 1 calc R . . . .
C16A C 0.8948(3) 0.4678(2) 1.0033(3) 0.0310(14) Uani 1 1 d . . . . .
H16C H 0.920239 0.444970 0.985780 0.037 Uiso 1 1 calc R . . . .
H16D H 0.917604 0.475744 1.046678 0.037 Uiso 1 1 calc R . . . .
C17A C 0.8196(3) 0.4564(2) 1.0173(3) 0.0289(13) Uani 1 1 d . . . . .
H17C H 0.795814 0.477865 1.041146 0.035 Uiso 1 1 calc R . . . .
H17D H 0.818968 0.433531 1.047544 0.035 Uiso 1 1 calc R . . . .
C18A C 0.7798(3) 0.44714(18) 0.9504(3) 0.0247(12) Uani 1 1 d . . . . .
H18C H 0.800099 0.423796 0.929233 0.030 Uiso 1 1 calc R . . . .
H18D H 0.730168 0.441670 0.960672 0.030 Uiso 1 1 calc R . . . .
C19A C 0.7158(3) 0.48503(17) 0.5956(3) 0.0213(11) Uani 1 1 d . . . . .
H19A H 0.734366 0.509025 0.573812 0.026 Uiso 1 1 calc R . . . .
C20A C 0.6384(3) 0.4928(2) 0.6108(3) 0.0288(13) Uani 1 1 d . . . . .
H20C H 0.617418 0.469707 0.632141 0.035 Uiso 1 1 calc R . . . .
H20D H 0.634676 0.514580 0.643445 0.035 Uiso 1 1 calc R . . . .
C21A C 0.5985(3) 0.5027(2) 0.5449(3) 0.0327(14) Uani 1 1 d . . . . .
H21C H 0.548360 0.506506 0.555254 0.039 Uiso 1 1 calc R . . . .
H21D H 0.616732 0.527164 0.525917 0.039 Uiso 1 1 calc R . . . .
C22A C 0.6059(3) 0.4707(2) 0.4924(3) 0.0289(13) Uani 1 1 d . . . . .
H22C H 0.582913 0.447052 0.509561 0.035 Uiso 1 1 calc R . . . .
H22D H 0.581688 0.478479 0.449590 0.035 Uiso 1 1 calc R . . . .
C23A C 0.6815(3) 0.46180(19) 0.4771(3) 0.0266(12) Uani 1 1 d . . . . .
H23C H 0.702761 0.484246 0.453909 0.032 Uiso 1 1 calc R . . . .
H23D H 0.683674 0.439442 0.445688 0.032 Uiso 1 1 calc R . . . .
C24A C 0.7236(3) 0.45260(18) 0.5426(3) 0.0236(12) Uani 1 1 d . . . . .
H24C H 0.706890 0.427974 0.562275 0.028 Uiso 1 1 calc R . . . .
H24D H 0.773608 0.449456 0.531217 0.028 Uiso 1 1 calc R . . . .
C1C C 0.7135(15) 0.5860(6) 0.7887(10) 0.040(5) Uani 0.44(4) 1 d D U P A 1
H1AD H 0.742103 0.569191 0.818130 0.060 Uiso 0.44(4) 1 calc GR . P A 1
H1AE H 0.667270 0.574314 0.781869 0.060 Uiso 0.44(4) 1 calc GR . P A 1
H1AF H 0.708428 0.611302 0.810377 0.060 Uiso 0.44(4) 1 calc GR . P A 1
C3C C 0.8210(14) 0.6078(13) 0.728(2) 0.078(9) Uani 0.44(4) 1 d D U P A 1
H3AD H 0.840696 0.599671 0.772255 0.117 Uiso 0.44(4) 1 calc GR . P A 1
H3AE H 0.817860 0.636061 0.726800 0.117 Uiso 0.44(4) 1 calc GR . P A 1
H3AF H 0.851289 0.598854 0.691278 0.117 Uiso 0.44(4) 1 calc GR . P A 1
C4C C 0.704(2) 0.6162(9) 0.6724(18) 0.083(8) Uani 0.44(4) 1 d D U P A 1
H4AD H 0.665728 0.600866 0.653401 0.125 Uiso 0.44(4) 1 calc GR . P A 1
H4AE H 0.732972 0.626195 0.635094 0.125 Uiso 0.44(4) 1 calc GR . P A 1
H4AF H 0.685590 0.637802 0.698781 0.125 Uiso 0.44(4) 1 calc GR . P A 1
C7A C 0.6408(8) 0.4734(7) 0.8517(16) 0.023(5) Uani 0.42(4) 1 d D U P B 1
H7A H 0.641000 0.459143 0.896209 0.027 Uiso 0.42(4) 1 calc R . P B 1
C8A C 0.6157(9) 0.5144(7) 0.8660(14) 0.031(4) Uani 0.42(4) 1 d D U P B 1
H8AA H 0.614875 0.529695 0.823240 0.037 Uiso 0.42(4) 1 calc R . P B 1
H8AB H 0.647768 0.527287 0.898978 0.037 Uiso 0.42(4) 1 calc R . P B 1
C9A C 0.5422(9) 0.5119(7) 0.8956(13) 0.033(4) Uani 0.42(4) 1 d D U P B 1
H9AA H 0.523308 0.538366 0.901105 0.040 Uiso 0.42(4) 1 calc R . P B 1
H9AB H 0.544950 0.499888 0.941420 0.040 Uiso 0.42(4) 1 calc R . P B 1
C10A C 0.4919(16) 0.4883(8) 0.8498(18) 0.032(5) Uani 0.42(4) 1 d D U P B 1
H10C H 0.447154 0.485305 0.874206 0.039 Uiso 0.42(4) 1 calc R . P B 1
H10D H 0.482181 0.503335 0.807840 0.039 Uiso 0.42(4) 1 calc R . P B 1
C11A C 0.5169(14) 0.4483(7) 0.8289(15) 0.030(4) Uani 0.42(4) 1 d D U P B 1
H11C H 0.485804 0.437793 0.792698 0.036 Uiso 0.42(4) 1 calc R . P B 1
H11D H 0.515599 0.430643 0.868602 0.036 Uiso 0.42(4) 1 calc R . P B 1
C12A C 0.5918(13) 0.4513(8) 0.8024(14) 0.024(4) Uani 0.42(4) 1 d D U P B 1
H12C H 0.591119 0.464585 0.757605 0.028 Uiso 0.42(4) 1 calc R . P B 1
H12D H 0.610563 0.424941 0.795295 0.028 Uiso 0.42(4) 1 calc R . P B 1
C25A C 0.8589(5) 0.4791(4) 0.6469(8) 0.020(3) Uani 0.594(19) 1 d D U P C 1
H25A H 0.861105 0.466119 0.601343 0.024 Uiso 0.594(19) 1 calc R . P C 1
C26A C 0.8830(5) 0.5210(3) 0.6376(7) 0.035(3) Uani 0.594(19) 1 d D U P C 1
H26C H 0.883484 0.534460 0.682188 0.041 Uiso 0.594(19) 1 calc R . P C 1
H26D H 0.850249 0.534782 0.606543 0.041 Uiso 0.594(19) 1 calc R . P C 1
C27A C 0.9568(5) 0.5210(4) 0.6072(7) 0.038(3) Uani 0.594(19) 1 d D U P C 1
H27C H 0.956241 0.507586 0.562566 0.045 Uiso 0.594(19) 1 calc R . P C 1
H27D H 0.972627 0.547897 0.599887 0.045 Uiso 0.594(19) 1 calc R . P C 1
C28A C 1.0072(8) 0.5004(4) 0.6566(8) 0.034(3) Uani 0.594(19) 1 d D U P C 1
H28C H 1.008163 0.514091 0.700969 0.041 Uiso 0.594(19) 1 calc R . P C 1
H28D H 1.054982 0.500738 0.637749 0.041 Uiso 0.594(19) 1 calc R . P C 1
C29A C 0.9836(10) 0.4583(5) 0.6674(12) 0.032(4) Uani 0.594(19) 1 d D U P C 1
H29C H 1.016165 0.445300 0.699554 0.038 Uiso 0.594(19) 1 calc R . P C 1
H29D H 0.984737 0.444306 0.623317 0.038 Uiso 0.594(19) 1 calc R . P C 1
C30A C 0.9088(9) 0.4572(5) 0.6962(10) 0.025(3) Uani 0.594(19) 1 d D U P C 1
H30C H 0.908185 0.469387 0.741885 0.030 Uiso 0.594(19) 1 calc R . P C 1
H30D H 0.893265 0.430038 0.700924 0.030 Uiso 0.594(19) 1 calc R . P C 1
C1B C 0.7467(14) 0.5863(4) 0.7981(6) 0.042(4) Uani 0.56(4) 1 d D U P A 2
H1D H 0.714518 0.565324 0.809751 0.062 Uiso 0.56(4) 1 calc GR . P A 2
H1E H 0.730255 0.610468 0.818442 0.062 Uiso 0.56(4) 1 calc GR . P A 2
H1F H 0.793527 0.580269 0.815861 0.062 Uiso 0.56(4) 1 calc GR . P A 2
C3B C 0.8086(13) 0.6175(8) 0.7036(18) 0.074(7) Uani 0.56(4) 1 d D U P A 2
H3D H 0.851833 0.607250 0.723911 0.110 Uiso 0.56(4) 1 calc GR . P A 2
H3E H 0.798803 0.643009 0.722895 0.110 Uiso 0.56(4) 1 calc GR . P A 2
H3F H 0.813837 0.619656 0.654042 0.110 Uiso 0.56(4) 1 calc GR . P A 2
C4B C 0.6790(11) 0.6037(8) 0.6896(13) 0.070(6) Uani 0.56(4) 1 d D U P A 2
H4D H 0.641410 0.589109 0.711236 0.105 Uiso 0.56(4) 1 calc GR . P A 2
H4E H 0.677884 0.599095 0.640188 0.105 Uiso 0.56(4) 1 calc GR . P A 2
H4F H 0.672528 0.631372 0.698425 0.105 Uiso 0.56(4) 1 calc GR . P A 2
C7B C 0.6410(6) 0.4675(5) 0.8522(10) 0.023(3) Uani 0.58(4) 1 d D U P B 2
H7B H 0.640639 0.445124 0.884564 0.027 Uiso 0.58(4) 1 calc R . P B 2
C8B C 0.6153(6) 0.5037(5) 0.8896(10) 0.033(3) Uani 0.58(4) 1 d D U P B 2
H8BA H 0.645671 0.508065 0.930176 0.039 Uiso 0.58(4) 1 calc R . P B 2
H8BB H 0.620479 0.526225 0.859010 0.039 Uiso 0.58(4) 1 calc R . P B 2
C9B C 0.5397(7) 0.5015(6) 0.9127(9) 0.039(3) Uani 0.58(4) 1 d D U P B 2
H9BA H 0.526933 0.525761 0.936295 0.047 Uiso 0.58(4) 1 calc R . P B 2
H9BB H 0.534184 0.479881 0.945301 0.047 Uiso 0.58(4) 1 calc R . P B 2
C10B C 0.4915(12) 0.4954(7) 0.8506(13) 0.040(4) Uani 0.58(4) 1 d D U P B 2
H10E H 0.442081 0.493585 0.864860 0.048 Uiso 0.58(4) 1 calc R . P B 2
H10F H 0.496121 0.516910 0.817738 0.048 Uiso 0.58(4) 1 calc R . P B 2
C11B C 0.5154(10) 0.4575(6) 0.8187(11) 0.036(4) Uani 0.58(4) 1 d D U P B 2
H11E H 0.483544 0.450895 0.780211 0.043 Uiso 0.58(4) 1 calc R . P B 2
H11F H 0.511796 0.436628 0.853159 0.043 Uiso 0.58(4) 1 calc R . P B 2
C12B C 0.5903(10) 0.4589(7) 0.7926(9) 0.029(4) Uani 0.58(4) 1 d D U P B 2
H12E H 0.594301 0.479359 0.757470 0.034 Uiso 0.58(4) 1 calc R . P B 2
H12F H 0.602459 0.433922 0.771364 0.034 Uiso 0.58(4) 1 calc R . P B 2
C25B C 0.8580(8) 0.4699(6) 0.6440(13) 0.029(4) Uani 0.406(19) 1 d D U P C 2
H25B H 0.858950 0.446413 0.614374 0.035 Uiso 0.406(19) 1 calc R . P C 2
C26B C 0.8809(8) 0.5054(6) 0.6019(11) 0.041(4) Uani 0.406(19) 1 d D U P C 2
H26E H 0.849755 0.507866 0.561426 0.049 Uiso 0.406(19) 1 calc R . P C 2
H26F H 0.875309 0.528921 0.630025 0.049 Uiso 0.406(19) 1 calc R . P C 2
C27B C 0.9573(8) 0.5027(7) 0.5780(11) 0.043(4) Uani 0.406(19) 1 d D U P C 2
H27E H 0.961550 0.481133 0.545187 0.052 Uiso 0.406(19) 1 calc R . P C 2
H27F H 0.969635 0.526881 0.553896 0.052 Uiso 0.406(19) 1 calc R . P C 2
C28B C 1.0090(13) 0.4964(8) 0.6376(12) 0.039(5) Uani 0.406(19) 1 d D U P C 2
H28E H 1.056564 0.492246 0.619539 0.046 Uiso 0.406(19) 1 calc R . P C 2
H28F H 1.010110 0.519604 0.667111 0.046 Uiso 0.406(19) 1 calc R . P C 2
C29B C 0.9869(16) 0.4612(8) 0.6796(17) 0.033(5) Uani 0.406(19) 1 d D U P C 2
H29E H 1.018282 0.458591 0.719881 0.039 Uiso 0.406(19) 1 calc R . P C 2
H29F H 0.991607 0.437578 0.651519 0.039 Uiso 0.406(19) 1 calc R . P C 2
C30B C 0.9109(14) 0.4649(9) 0.7037(14) 0.025(5) Uani 0.406(19) 1 d D U P C 2
H30E H 0.907341 0.487330 0.734715 0.030 Uiso 0.406(19) 1 calc R . P C 2
H30F H 0.898467 0.441466 0.729931 0.030 Uiso 0.406(19) 1 calc R . P C 2
P1 P 0.21421(7) 0.22349(4) -0.13804(7) 0.0182(3) Uani 1 1 d . . . . .
P2 P 0.24931(7) 0.22748(4) -0.28524(7) 0.0180(3) Uani 1 1 d . . . . .
F4 F 0.1783(2) 0.32913(13) 0.0123(2) 0.0442(10) Uani 1 1 d . . . . .
F4A F 0.6980(2) 0.58271(14) -0.0287(2) 0.0465(11) Uani 1 1 d . . . . .
F5 F 0.1010(2) 0.30780(14) 0.0807(2) 0.0456(11) Uani 1 1 d . . . . .
F5A F 0.6199(2) 0.55890(15) 0.0358(2) 0.0544(13) Uani 1 1 d . . . . .
F6 F 0.1464(3) 0.36427(13) 0.0949(3) 0.0562(13) Uani 1 1 d . . . . .
F6A F 0.6618(3) 0.61566(14) 0.0544(3) 0.0686(17) Uani 1 1 d . . . . .
F7 F 0.1749(2) 0.14216(12) 0.0933(2) 0.0383(9) Uani 1 1 d . . . . .
F7A F 0.6716(2) 0.39031(12) 0.0450(2) 0.0409(9) Uani 1 1 d . . . . .
F8 F 0.0783(3) 0.17003(18) 0.0742(2) 0.0754(19) Uani 1 1 d . . . . .
F8A F 0.5996(2) 0.43602(13) 0.0257(2) 0.0444(10) Uani 1 1 d . . . . .
F9 F 0.0818(2) 0.11289(14) 0.1202(2) 0.0540(13) Uani 1 1 d . . . . .
F9A F 0.5624(3) 0.38118(18) 0.0619(2) 0.0684(17) Uani 1 1 d . . . . .
F10 F -0.0330(2) 0.13989(14) 0.3335(2) 0.0498(11) Uani 1 1 d . . . . .
F10A F 0.4976(2) 0.38210(14) 0.2972(2) 0.0463(11) Uani 1 1 d . . . . .
F11 F -0.0123(3) 0.19419(16) 0.3810(3) 0.0706(17) Uani 1 1 d . . . . .
F11A F 0.5071(3) 0.43854(15) 0.3412(3) 0.0601(14) Uani 1 1 d . . . . .
F12 F 0.0482(3) 0.1451(2) 0.4088(3) 0.0763(19) Uani 1 1 d . . . . .
F12A F 0.5805(3) 0.39468(16) 0.3683(2) 0.0569(13) Uani 1 1 d . . . . .
F16A F 0.5287(2) 0.54792(16) 0.3626(3) 0.0699(17) Uani 1 1 d . . . . .
F17A F 0.5636(2) 0.60339(17) 0.3344(3) 0.0727(18) Uani 1 1 d . . . . .
F18A F 0.5630(3) 0.58630(18) 0.4386(2) 0.0664(16) Uani 1 1 d . . . . .
F19 F 0.4867(2) 0.12927(13) 0.2382(2) 0.0437(10) Uani 1 1 d . . . . .
F19A F 1.0166(2) 0.38625(14) 0.2011(2) 0.0476(11) Uani 1 1 d . . . . .
F20 F 0.4836(3) 0.18615(14) 0.1935(3) 0.0569(13) Uani 1 1 d . . . . .
F20A F 0.9389(3) 0.39306(18) 0.1231(2) 0.0679(16) Uani 1 1 d . . . . .
F21 F 0.4087(3) 0.14362(15) 0.1635(2) 0.0540(12) Uani 1 1 d . . . . .
F21A F 1.0017(3) 0.44101(15) 0.1521(3) 0.0633(15) Uani 1 1 d . . . . .
F22 F 0.3091(2) 0.14489(12) 0.4869(2) 0.0438(10) Uani 1 1 d . . . . .
F22A F 0.8059(2) 0.39621(11) 0.4373(2) 0.0368(9) Uani 1 1 d . . . . .
F23 F 0.3817(2) 0.19054(13) 0.5035(2) 0.0452(10) Uani 1 1 d . . . . .
F23A F 0.9016(3) 0.42490(18) 0.4565(2) 0.0694(17) Uani 1 1 d . . . . .
F24 F 0.4184(3) 0.13459(17) 0.4726(2) 0.0663(16) Uani 1 1 d . . . . .
F24A F 0.9003(2) 0.36649(14) 0.4153(2) 0.0554(13) Uani 1 1 d . . . . .
C2 C 0.2311(4) 0.34024(19) -0.2382(4) 0.0374(15) Uani 1 1 d D U . . .
H2A H 0.241875 0.314592 -0.259106 0.045 Uiso 0.67(4) 1 calc R . P D 1
H2B H 0.236257 0.314202 -0.259700 0.045 Uiso 0.33(4) 1 calc R . P D 2
C5 C 0.2391(3) 0.17685(17) -0.1763(3) 0.0243(12) Uani 1 1 d . . . . .
H5B H 0.288752 0.171181 -0.165361 0.029 Uiso 1 1 calc R . . . .
H5A H 0.210129 0.155921 -0.156928 0.029 Uiso 1 1 calc R . . . .
C6 C 0.2285(3) 0.17850(16) -0.2542(3) 0.0233(11) Uani 1 1 d . . . . .
H6A H 0.179369 0.172045 -0.265987 0.028 Uiso 1 1 calc R . . . .
H6B H 0.259226 0.159370 -0.276429 0.028 Uiso 1 1 calc R . . . .
C7 C 0.1243(3) 0.21679(18) -0.1073(3) 0.0248(12) Uani 1 1 d . . . . .
H7 H 0.124045 0.193365 -0.077399 0.030 Uiso 1 1 calc R . . . .
C8 C 0.0728(3) 0.2095(2) -0.1670(3) 0.0305(13) Uani 1 1 d . . . . .
H8A H 0.075533 0.231180 -0.199945 0.037 Uiso 1 1 calc R . . . .
H8B H 0.086075 0.185529 -0.191102 0.037 Uiso 1 1 calc R . . . .
C9 C -0.0026(3) 0.2059(2) -0.1410(4) 0.0398(17) Uani 1 1 d . . . . .
H9A H -0.034892 0.202310 -0.180395 0.048 Uiso 1 1 calc R . . . .
H9B H -0.006205 0.182819 -0.111349 0.048 Uiso 1 1 calc R . . . .
C10 C -0.0241(3) 0.2419(2) -0.1007(4) 0.0423(17) Uani 1 1 d . . . . .
H10A H -0.022428 0.264922 -0.130725 0.051 Uiso 1 1 calc R . . . .
H10B H -0.072658 0.238931 -0.084435 0.051 Uiso 1 1 calc R . . . .
C11 C 0.0253(3) 0.2476(2) -0.0398(4) 0.0413(17) Uani 1 1 d . . . . .
H11A H 0.021291 0.225305 -0.008373 0.050 Uiso 1 1 calc R . . . .
H11B H 0.011947 0.271192 -0.014578 0.050 Uiso 1 1 calc R . . . .
C12 C 0.1010(3) 0.2512(2) -0.0641(4) 0.0382(16) Uani 1 1 d . . . . .
H12A H 0.105695 0.275160 -0.091293 0.046 Uiso 1 1 calc R . . . .
H12B H 0.132416 0.253501 -0.023696 0.046 Uiso 1 1 calc R . . . .
C13 C 0.2679(3) 0.23021(17) -0.0603(3) 0.0209(11) Uani 1 1 d . . . . .
H13 H 0.250810 0.254392 -0.038063 0.025 Uiso 1 1 calc R . . . .
C14 C 0.3453(3) 0.23707(19) -0.0769(3) 0.0271(12) Uani 1 1 d . . . . .
H14A H 0.365089 0.213575 -0.098136 0.032 Uiso 1 1 calc R . . . .
H14B H 0.349260 0.258557 -0.110015 0.032 Uiso 1 1 calc R . . . .
C15 C 0.3869(3) 0.2469(2) -0.0117(3) 0.0319(14) Uani 1 1 d . . . . .
H15A H 0.436787 0.250506 -0.023147 0.038 Uiso 1 1 calc R . . . .
H15B H 0.369346 0.271471 0.007495 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3803(3) 0.2152(2) 0.0409(3) 0.0315(14) Uani 1 1 d . . . . .
H16A H 0.405293 0.222958 0.083346 0.038 Uiso 1 1 calc R . . . .
H16B H 0.402424 0.191354 0.023589 0.038 Uiso 1 1 calc R . . . .
C17 C 0.3034(3) 0.20716(19) 0.0570(3) 0.0262(12) Uani 1 1 d . . . . .
H17A H 0.300709 0.185100 0.089055 0.031 Uiso 1 1 calc R . . . .
H17B H 0.283184 0.230016 0.079841 0.031 Uiso 1 1 calc R . . . .
C18 C 0.2603(3) 0.19791(18) -0.0073(3) 0.0248(12) Uani 1 1 d . . . . .
H18A H 0.210419 0.195048 0.004844 0.030 Uiso 1 1 calc R . . . .
H18B H 0.276321 0.173169 -0.027075 0.030 Uiso 1 1 calc R . . . .
C19 C 0.1987(3) 0.23494(17) -0.3648(3) 0.0220(11) Uani 1 1 d . . . . .
H19 H 0.219923 0.257666 -0.388299 0.026 Uiso 1 1 calc R . . . .
C20 C 0.2025(3) 0.20112(18) -0.4147(3) 0.0262(12) Uani 1 1 d . . . . .
H20A H 0.180498 0.178064 -0.394065 0.031 Uiso 1 1 calc R . . . .
H20B H 0.252031 0.194927 -0.423849 0.031 Uiso 1 1 calc R . . . .
C21 C 0.1649(3) 0.21116(19) -0.4818(3) 0.0280(13) Uani 1 1 d . . . . .
H21A H 0.165854 0.188472 -0.512528 0.034 Uiso 1 1 calc R . . . .
H21B H 0.189910 0.232556 -0.504467 0.034 Uiso 1 1 calc R . . . .
C22 C 0.0889(4) 0.2231(2) -0.4699(3) 0.0335(14) Uani 1 1 d . . . . .
H22A H 0.067442 0.231559 -0.513689 0.040 Uiso 1 1 calc R . . . .
H22B H 0.062094 0.200626 -0.453062 0.040 Uiso 1 1 calc R . . . .
C23 C 0.0850(3) 0.2560(2) -0.4179(3) 0.0329(14) Uani 1 1 d . . . . .
H23A H 0.107040 0.279374 -0.437204 0.039 Uiso 1 1 calc R . . . .
H23B H 0.035412 0.262022 -0.408745 0.039 Uiso 1 1 calc R . . . .
C24 C 0.1217(3) 0.24549(19) -0.3511(3) 0.0278(13) Uani 1 1 d . . . . .
H24A H 0.097745 0.223294 -0.329726 0.033 Uiso 1 1 calc R . . . .
H24B H 0.119699 0.267618 -0.319160 0.033 Uiso 1 1 calc R . . . .
C25 C 0.3412(3) 0.22680(17) -0.3145(3) 0.0224(12) Uani 1 1 d . . . . .
H25 H 0.341927 0.214191 -0.360471 0.027 Uiso 1 1 calc R . . . .
C26 C 0.3665(4) 0.2684(2) -0.3230(4) 0.0407(17) Uani 1 1 d . . . . .
H26B H 0.366406 0.281552 -0.278060 0.049 Uiso 1 1 calc R . . . .
H26A H 0.334120 0.282482 -0.353951 0.049 Uiso 1 1 calc R . . . .
C27 C 0.4403(3) 0.2692(2) -0.3523(5) 0.0448(19) Uani 1 1 d . . . . .
H27A H 0.439360 0.258059 -0.398862 0.054 Uiso 1 1 calc R . . . .
H27B H 0.456362 0.296289 -0.355708 0.054 Uiso 1 1 calc R . . . .
C28 C 0.4909(3) 0.2467(2) -0.3083(4) 0.0390(16) Uani 1 1 d . . . . .
H28A H 0.496165 0.259603 -0.263378 0.047 Uiso 1 1 calc R . . . .
H28B H 0.537278 0.246257 -0.330252 0.047 Uiso 1 1 calc R . . . .
C29 C 0.4657(3) 0.2059(2) -0.2979(4) 0.0401(16) Uani 1 1 d . . . . .
H29A H 0.498353 0.192245 -0.266697 0.048 Uiso 1 1 calc R . . . .
H29B H 0.465503 0.192185 -0.342308 0.048 Uiso 1 1 calc R . . . .
C30 C 0.3919(3) 0.2050(2) -0.2680(3) 0.0321(14) Uani 1 1 d . . . . .
H30A H 0.376239 0.177911 -0.263098 0.038 Uiso 1 1 calc R . . . .
H30B H 0.392502 0.217039 -0.222077 0.038 Uiso 1 1 calc R . . . .
C31 C 0.2538(3) 0.27018(15) 0.2189(3) 0.0182(11) Uani 1 1 d . . . . .
C31A C 0.7702(3) 0.52131(15) 0.1768(3) 0.0165(10) Uani 1 1 d . . . . .
C32 C 0.3218(3) 0.28363(16) 0.2075(3) 0.0204(11) Uani 1 1 d . . . . .
H32 H 0.358546 0.275109 0.236854 0.025 Uiso 1 1 calc R . . . .
C32A C 0.8384(3) 0.53562(16) 0.1674(3) 0.0181(10) Uani 1 1 d . . . . .
H32A H 0.874746 0.527156 0.197229 0.022 Uiso 1 1 calc R . . . .
C33 C 0.3373(3) 0.30883(17) 0.1551(3) 0.0249(12) Uani 1 1 d . . . . .
C33A C 0.8541(3) 0.56174(16) 0.1158(3) 0.0212(11) Uani 1 1 d . . . . .
C34 C 0.2856(3) 0.32266(17) 0.1116(3) 0.0234(11) Uani 1 1 d . . . . .
H34 H 0.296392 0.339750 0.075204 0.028 Uiso 1 1 calc R . . . .
C34A C 0.8034(3) 0.57550(16) 0.0716(3) 0.0217(11) Uani 1 1 d . . . . .
H34A H 0.814601 0.592925 0.035838 0.026 Uiso 1 1 calc R . . . .
C35 C 0.2176(3) 0.31068(16) 0.1229(3) 0.0215(11) Uani 1 1 d . . . . .
C35A C 0.7344(3) 0.56279(16) 0.0812(3) 0.0199(11) Uani 1 1 d . . . . .
C36 C 0.2021(3) 0.28505(16) 0.1744(3) 0.0202(11) Uani 1 1 d . . . . .
H36 H 0.154906 0.277144 0.180100 0.024 Uiso 1 1 calc R . . . .
C36A C 0.7191(3) 0.53650(16) 0.1327(3) 0.0180(10) Uani 1 1 d . . . . .
H36A H 0.671975 0.528523 0.138209 0.022 Uiso 1 1 calc R . . . .
C37 C 0.4109(3) 0.32294(18) 0.1467(3) 0.0361(12) Uani 1 1 d D U . . .
C37A C 0.9276(3) 0.57656(17) 0.1083(3) 0.0340(12) Uani 1 1 d D U . . .
C38 C 0.1611(3) 0.32761(19) 0.0788(3) 0.0285(13) Uani 1 1 d . . . . .
C38A C 0.6779(3) 0.57953(18) 0.0371(3) 0.0264(12) Uani 1 1 d . . . . .
C39 C 0.1696(3) 0.21214(16) 0.2664(3) 0.0187(11) Uani 1 1 d . . . . .
C39A C 0.6859(3) 0.46292(15) 0.2213(3) 0.0175(10) Uani 1 1 d . . . . .
C40 C 0.1643(3) 0.19418(16) 0.2026(3) 0.0214(11) Uani 1 1 d . . . . .
H40 H 0.196019 0.201372 0.167778 0.026 Uiso 1 1 calc R . . . .
C40A C 0.6749(3) 0.44757(16) 0.1557(3) 0.0195(11) Uani 1 1 d . . . . .
H40A H 0.704043 0.455914 0.119555 0.023 Uiso 1 1 calc R . . . .
C41 C 0.1142(3) 0.16621(16) 0.1883(3) 0.0216(11) Uani 1 1 d . . . . .
C41A C 0.6228(3) 0.42053(17) 0.1418(3) 0.0216(11) Uani 1 1 d . . . . .
C42 C 0.0656(3) 0.15529(17) 0.2375(3) 0.0262(12) Uani 1 1 d . . . . .
H42 H 0.030713 0.136524 0.227563 0.031 Uiso 1 1 calc R . . . .
C42A C 0.5793(3) 0.40710(17) 0.1923(3) 0.0242(12) Uani 1 1 d . . . . .
H42A H 0.543892 0.388584 0.182626 0.029 Uiso 1 1 calc R . . . .
C43 C 0.0699(3) 0.17278(17) 0.3016(3) 0.0240(12) Uani 1 1 d . . . . .
C43A C 0.5891(3) 0.42163(17) 0.2577(3) 0.0229(11) Uani 1 1 d . . . . .
C44 C 0.1214(3) 0.20005(16) 0.3148(3) 0.0233(11) Uani 1 1 d . . . . .
H44 H 0.123987 0.211072 0.359253 0.028 Uiso 1 1 calc R . . . .
C44A C 0.6418(3) 0.44853(16) 0.2718(3) 0.0202(11) Uani 1 1 d . . . . .
H44A H 0.647882 0.457375 0.317449 0.024 Uiso 1 1 calc R . . . .
C45 C 0.1114(3) 0.1483(2) 0.1193(3) 0.0315(14) Uani 1 1 d . . . . .
C45A C 0.6132(3) 0.40684(19) 0.0697(3) 0.0298(13) Uani 1 1 d . . . . .
C46 C 0.0184(4) 0.1626(2) 0.3559(4) 0.0419(18) Uani 1 1 d . . . . .
C46A C 0.5438(3) 0.4092(2) 0.3155(3) 0.0319(14) Uani 1 1 d . . . . .
C47 C 0.2146(3) 0.27142(15) 0.3463(3) 0.0191(11) Uani 1 1 d . . . . .
C47A C 0.7326(3) 0.52047(15) 0.3032(3) 0.0167(10) Uani 1 1 d . . . . .
C48 C 0.2647(3) 0.28461(16) 0.3929(3) 0.0216(11) Uani 1 1 d . . . . .
H48 H 0.311803 0.276278 0.388476 0.026 Uiso 1 1 calc R . . . .
C48A C 0.7846(3) 0.53374(15) 0.3491(3) 0.0193(11) Uani 1 1 d . . . . .
H48A H 0.831583 0.525636 0.342976 0.023 Uiso 1 1 calc R . . . .
C49 C 0.2476(3) 0.30985(16) 0.4461(3) 0.0244(12) Uani 1 1 d . . . . .
C49A C 0.7690(3) 0.55857(16) 0.4035(3) 0.0222(11) Uani 1 1 d . . . . .
C50 C 0.1802(3) 0.32365(17) 0.4538(3) 0.0268(12) Uani 1 1 d . . . . .
H50 H 0.168560 0.340440 0.490298 0.032 Uiso 1 1 calc R . . . .
C50A C 0.7009(3) 0.57120(17) 0.4141(3) 0.0251(12) Uani 1 1 d . . . . .
H50A H 0.690034 0.587416 0.451674 0.030 Uiso 1 1 calc R . . . .
C51 C 0.1302(3) 0.31196(17) 0.4058(3) 0.0267(12) Uani 1 1 d . . . . .
C51A C 0.6498(3) 0.55954(17) 0.3686(3) 0.0232(11) Uani 1 1 d . . . . .
C52 C 0.1472(3) 0.28657(17) 0.3536(3) 0.0232(11) Uani 1 1 d . . . . .
H52 H 0.111898 0.279224 0.321676 0.028 Uiso 1 1 calc R . . . .
C52A C 0.6649(3) 0.53484(16) 0.3146(3) 0.0191(11) Uani 1 1 d . . . . .
H52A H 0.628133 0.527429 0.284282 0.023 Uiso 1 1 calc R . . . .
C53 C 0.3037(3) 0.32173(18) 0.4960(3) 0.0378(14) Uani 1 1 d D U . . .
C53A C 0.8264(3) 0.57122(18) 0.4506(3) 0.0380(12) Uani 1 1 d D U . . .
C54 C 0.0577(3) 0.32759(18) 0.4105(3) 0.0375(12) Uani 1 1 d D U . . .
C54A C 0.5769(3) 0.57452(19) 0.3761(3) 0.0312(14) Uani 1 1 d . . . . .
C55 C 0.2991(3) 0.21277(16) 0.3048(3) 0.0196(11) Uani 1 1 d . . . . .
C55A C 0.8152(3) 0.46215(15) 0.2589(3) 0.0175(10) Uani 1 1 d . . . . .
C56 C 0.3449(3) 0.19773(16) 0.2562(3) 0.0221(11) Uani 1 1 d . . . . .
H56 H 0.340596 0.206076 0.210096 0.026 Uiso 1 1 calc R . . . .
C56A C 0.8640(3) 0.44915(16) 0.2124(3) 0.0202(11) Uani 1 1 d . . . . .
H56A H 0.862835 0.459302 0.167331 0.024 Uiso 1 1 calc R . . . .
C57 C 0.3965(3) 0.17097(17) 0.2731(3) 0.0240(12) Uani 1 1 d . . . . .
C57A C 0.9150(3) 0.42168(16) 0.2293(3) 0.0220(11) Uani 1 1 d . . . . .
C58 C 0.4060(3) 0.15799(17) 0.3399(3) 0.0236(11) Uani 1 1 d . . . . .
H58 H 0.442010 0.140220 0.351594 0.028 Uiso 1 1 calc R . . . .
C58A C 0.9182(3) 0.40564(17) 0.2941(3) 0.0240(12) Uani 1 1 d . . . . .
H58A H 0.952855 0.387095 0.306004 0.029 Uiso 1 1 calc R . . . .
C59 C 0.3605(3) 0.17215(17) 0.3887(3) 0.0224(11) Uani 1 1 d . . . . .
C59A C 0.8691(3) 0.41764(16) 0.3405(3) 0.0218(11) Uani 1 1 d . . . . .
C60 C 0.3082(3) 0.19855(16) 0.3712(3) 0.0212(11) Uani 1 1 d . . . . .
H60 H 0.277542 0.207252 0.405789 0.025 Uiso 1 1 calc R . . . .
C60A C 0.8193(3) 0.44527(16) 0.3239(3) 0.0200(11) Uani 1 1 d . . . . .
H60A H 0.786861 0.453016 0.357675 0.024 Uiso 1 1 calc R . . . .
C61 C 0.4442(3) 0.1574(2) 0.2182(3) 0.0323(14) Uani 1 1 d . . . . .
C61A C 0.9684(4) 0.4105(2) 0.1771(3) 0.0344(15) Uani 1 1 d . . . . .
C62 C 0.3685(4) 0.1606(2) 0.4620(4) 0.0343(15) Uani 1 1 d . . . . .
C62A C 0.8709(3) 0.4012(2) 0.4115(3) 0.0316(14) Uani 1 1 d . . . . .
B1 B 0.2342(3) 0.24172(19) 0.2839(3) 0.0196(12) Uani 1 1 d . . . . .
B1A B 0.7512(3) 0.49197(18) 0.2390(3) 0.0174(11) Uani 1 1 d . . . . .
F1 F 0.4558(5) 0.2928(3) 0.1537(7) 0.050(2) Uani 0.579(17) 1 d D U P E 1
F1A F 0.9733(6) 0.5472(3) 0.1167(8) 0.047(2) Uani 0.430(15) 1 d D U P F 1
F2 F 0.4215(7) 0.3369(4) 0.0845(5) 0.044(2) Uani 0.579(17) 1 d D U P E 1
F2A F 0.9386(8) 0.5894(4) 0.0447(6) 0.040(2) Uani 0.430(15) 1 d D U P F 1
F3 F 0.4296(5) 0.3485(3) 0.1931(5) 0.049(2) Uani 0.579(17) 1 d D U P E 1
F3A F 0.9429(7) 0.6034(4) 0.1521(7) 0.050(2) Uani 0.430(15) 1 d D U P F 1
F13 F 0.3574(14) 0.2974(8) 0.5041(18) 0.065(6) Uani 0.48(6) 1 d D U P G 1
F13A F 0.8825(5) 0.5478(3) 0.4532(6) 0.047(2) Uani 0.60(2) 1 d D U P H 1
F14 F 0.3339(14) 0.3546(6) 0.4710(9) 0.048(4) Uani 0.48(6) 1 d D U P G 1
F14A F 0.8545(6) 0.6056(3) 0.4256(5) 0.046(2) Uani 0.60(2) 1 d D U P H 1
F15 F 0.281(2) 0.3311(9) 0.5584(11) 0.043(5) Uani 0.48(6) 1 d D U P G 1
F15A F 0.8075(9) 0.5803(5) 0.5142(6) 0.038(2) Uani 0.60(2) 1 d D U P H 1
F16 F 0.0105(6) 0.3116(4) 0.3692(7) 0.055(2) Uani 0.465(15) 1 d D U P I 1
F17 F 0.0546(6) 0.3656(3) 0.3951(8) 0.051(2) Uani 0.465(15) 1 d D U P I 1
F18 F 0.0309(7) 0.3252(4) 0.4723(5) 0.046(2) Uani 0.465(15) 1 d D U P I 1
C1 C 0.2288(14) 0.3343(4) -0.1598(6) 0.047(4) Uani 0.67(4) 1 d D U P D 1
H1A H 0.197606 0.312646 -0.149260 0.071 Uiso 0.67(4) 1 calc GR . P D 1
H1B H 0.211272 0.357815 -0.137989 0.071 Uiso 0.67(4) 1 calc GR . P D 1
H1C H 0.275912 0.328599 -0.142426 0.071 Uiso 0.67(4) 1 calc GR . P D 1
C3 C 0.2919(9) 0.3672(5) -0.2547(12) 0.055(4) Uani 0.67(4) 1 d D U P D 1
H3A H 0.282172 0.393012 -0.236773 0.082 Uiso 0.67(4) 1 calc GR . P D 1
H3B H 0.297727 0.368549 -0.304296 0.082 Uiso 0.67(4) 1 calc GR . P D 1
H3C H 0.334929 0.357162 -0.233486 0.082 Uiso 0.67(4) 1 calc GR . P D 1
C4 C 0.1623(9) 0.3538(6) -0.2692(11) 0.057(5) Uani 0.67(4) 1 d D U P D 1
H4A H 0.124502 0.336856 -0.254151 0.086 Uiso 0.67(4) 1 calc GR . P D 1
H4B H 0.165173 0.353088 -0.319152 0.086 Uiso 0.67(4) 1 calc GR . P D 1
H4C H 0.152900 0.380337 -0.254336 0.086 Uiso 0.67(4) 1 calc GR . P D 1
F1AA F 0.4164(7) 0.3605(3) 0.1675(9) 0.048(2) Uani 0.421(17) 1 d D U P E 2
F1B F 0.9749(4) 0.5596(3) 0.1479(6) 0.050(2) Uani 0.570(15) 1 d D U P F 2
F2AA F 0.4596(6) 0.3040(5) 0.1818(8) 0.051(2) Uani 0.421(17) 1 d D U P E 2
F2B F 0.9514(6) 0.5755(4) 0.0448(4) 0.044(2) Uani 0.570(15) 1 d D U P F 2
F3AA F 0.4323(10) 0.3246(5) 0.0820(6) 0.042(3) Uani 0.421(17) 1 d D U P E 2
F3B F 0.9317(5) 0.6148(2) 0.1256(6) 0.0447(19) Uani 0.570(15) 1 d D U P F 2
F13B F 0.3363(13) 0.2888(4) 0.5189(8) 0.039(4) Uani 0.52(6) 1 d D U P G 2
F13C F 0.8599(9) 0.5376(4) 0.4748(8) 0.043(2) Uani 0.40(2) 1 d D U P H 2
F14B F 0.3526(11) 0.3449(8) 0.4737(11) 0.059(4) Uani 0.52(6) 1 d D U P G 2
F14C F 0.8750(8) 0.5940(5) 0.4263(9) 0.051(3) Uani 0.40(2) 1 d D U P H 2
F15B F 0.2753(14) 0.3375(8) 0.5525(10) 0.036(4) Uani 0.52(6) 1 d D U P G 2
F15C F 0.7972(14) 0.5850(7) 0.5084(9) 0.034(3) Uani 0.40(2) 1 d D U P H 2
F16B F 0.0101(5) 0.2999(3) 0.3985(7) 0.051(2) Uani 0.535(15) 1 d D U P I 2
F17B F 0.0453(5) 0.3542(4) 0.3646(6) 0.056(2) Uani 0.535(15) 1 d D U P I 2
F18B F 0.0434(7) 0.3410(4) 0.4720(5) 0.051(2) Uani 0.535(15) 1 d D U P I 2
C1A C 0.195(2) 0.3338(9) -0.1682(13) 0.038(6) Uani 0.33(4) 1 d D U P D 2
H1AA H 0.224509 0.317730 -0.138788 0.057 Uiso 0.33(4) 1 calc GR . P D 2
H1AB H 0.149618 0.320892 -0.175643 0.057 Uiso 0.33(4) 1 calc GR . P D 2
H1AC H 0.186897 0.358842 -0.146044 0.057 Uiso 0.33(4) 1 calc GR . P D 2
C3A C 0.3049(13) 0.3571(14) -0.231(3) 0.069(10) Uani 0.33(4) 1 d D U P D 2
H3AA H 0.301888 0.385241 -0.225652 0.103 Uiso 0.33(4) 1 calc GR . P D 2
H3AB H 0.331931 0.350970 -0.271689 0.103 Uiso 0.33(4) 1 calc GR . P D 2
H3AC H 0.328058 0.346001 -0.190532 0.103 Uiso 0.33(4) 1 calc GR . P D 2
C4A C 0.187(2) 0.3644(12) -0.2872(17) 0.060(9) Uani 0.33(4) 1 d D U P D 2
H0AA H 0.216251 0.373836 -0.324429 0.090 Uiso 0.33(4) 1 calc GR . P D 2
H2AA H 0.167098 0.386425 -0.262639 0.090 Uiso 0.33(4) 1 calc GR . P D 2
H4AA H 0.148980 0.348522 -0.306155 0.090 Uiso 0.33(4) 1 calc GR . P D 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.0184(2) 0.0270(2) 0.0141(2) -0.00282(14) -0.00300(15) 0.00035(14)
Rh1A 0.0269(3) 0.0265(2) 0.0180(2) 0.00018(15) -0.00961(18) -0.00229(16)
P1A 0.0110(6) 0.0294(7) 0.0118(6) -0.0008(5) -0.0025(5) 0.0005(5)
P2A 0.0107(6) 0.0342(7) 0.0131(6) -0.0001(5) -0.0038(5) -0.0010(5)
C2B 0.062(5) 0.036(4) 0.049(4) 0.004(3) -0.004(4) -0.005(3)
C5A 0.015(3) 0.034(3) 0.022(3) -0.003(2) -0.001(2) 0.002(2)
C6A 0.017(3) 0.034(3) 0.021(3) -0.003(2) -0.005(2) -0.001(2)
C13A 0.015(3) 0.033(3) 0.012(2) -0.001(2) -0.001(2) -0.002(2)
C14A 0.013(3) 0.048(4) 0.019(3) 0.003(2) 0.000(2) -0.006(2)
C15A 0.014(3) 0.058(4) 0.023(3) -0.001(3) -0.006(2) -0.009(3)
C16A 0.016(3) 0.060(4) 0.018(3) 0.001(3) -0.007(2) -0.001(3)
C17A 0.021(3) 0.055(4) 0.011(3) 0.002(2) -0.001(2) -0.004(3)
C18A 0.017(3) 0.044(3) 0.013(3) 0.004(2) -0.002(2) -0.006(2)
C19A 0.013(3) 0.037(3) 0.014(3) 0.000(2) 0.001(2) -0.001(2)
C20A 0.018(3) 0.051(4) 0.018(3) -0.003(2) 0.003(2) 0.005(3)
C21A 0.015(3) 0.061(4) 0.021(3) 0.000(3) -0.002(2) 0.008(3)
C22A 0.013(3) 0.060(4) 0.014(3) -0.003(3) -0.001(2) 0.000(2)
C23A 0.019(3) 0.049(4) 0.012(3) -0.002(2) -0.005(2) 0.000(2)
C24A 0.015(3) 0.040(3) 0.016(3) -0.004(2) -0.005(2) 0.002(2)
C1C 0.047(9) 0.030(7) 0.044(7) -0.007(5) -0.001(6) 0.001(7)
C3C 0.089(12) 0.08(2) 0.07(2) 0.000(14) 0.006(11) -0.041(14)
C4C 0.103(17) 0.057(15) 0.090(17) 0.039(13) 0.006(15) 0.012(14)
C7A 0.014(6) 0.035(7) 0.019(7) -0.001(6) -0.005(5) -0.003(5)
C8A 0.023(5) 0.037(7) 0.033(8) -0.004(6) -0.002(5) 0.002(5)
C9A 0.022(6) 0.045(7) 0.032(8) 0.001(6) -0.003(5) 0.006(5)
C10A 0.018(6) 0.042(7) 0.036(7) 0.012(6) -0.004(5) 0.001(5)
C11A 0.020(6) 0.035(7) 0.035(8) 0.016(6) -0.006(5) -0.006(5)
C12A 0.020(6) 0.027(7) 0.023(7) 0.006(6) -0.005(5) -0.008(5)
C25A 0.012(4) 0.037(5) 0.012(5) -0.001(4) 0.001(3) 0.001(3)
C26A 0.017(4) 0.041(5) 0.045(6) 0.012(5) -0.001(4) 0.002(4)
C27A 0.018(4) 0.049(6) 0.046(6) 0.012(5) 0.003(4) -0.001(4)
C28A 0.020(5) 0.048(5) 0.035(6) -0.003(5) -0.001(5) -0.001(4)
C29A 0.017(5) 0.047(5) 0.032(8) 0.000(5) -0.002(5) 0.004(4)
C30A 0.019(5) 0.030(7) 0.026(6) 0.000(5) -0.003(4) 0.004(4)
C1B 0.050(8) 0.029(6) 0.045(5) -0.013(5) 0.000(5) -0.002(6)
C3B 0.085(11) 0.054(12) 0.082(19) 0.001(11) 0.010(11) -0.024(10)
C4B 0.072(9) 0.072(15) 0.065(13) -0.003(10) -0.007(9) 0.021(10)
C7B 0.014(5) 0.035(6) 0.020(6) 0.000(5) -0.005(4) 0.005(4)
C8B 0.023(4) 0.036(6) 0.038(7) -0.004(5) 0.000(4) 0.001(4)
C9B 0.027(5) 0.052(7) 0.038(6) 0.005(5) 0.002(4) 0.004(5)
C10B 0.019(5) 0.052(7) 0.049(6) 0.010(6) -0.002(5) 0.006(5)
C11B 0.020(5) 0.043(7) 0.044(7) 0.011(6) -0.011(5) -0.008(5)
C12B 0.022(5) 0.040(8) 0.024(6) 0.004(5) -0.011(4) 0.001(5)
C25B 0.028(6) 0.037(7) 0.024(7) 0.003(6) -0.014(5) -0.009(5)
C26B 0.030(6) 0.049(7) 0.043(8) 0.016(6) -0.006(5) -0.003(5)
C27B 0.031(6) 0.052(8) 0.046(7) 0.014(6) -0.003(5) -0.007(6)
C28B 0.026(6) 0.051(8) 0.039(8) 0.001(6) -0.002(6) -0.006(6)
C29B 0.023(6) 0.048(8) 0.028(8) -0.001(6) -0.005(6) -0.001(6)
C30B 0.023(6) 0.033(9) 0.017(7) -0.002(6) -0.009(5) -0.002(6)
P1 0.0134(6) 0.0318(7) 0.0093(6) 0.0008(5) -0.0027(5) -0.0013(5)
P2 0.0127(6) 0.0296(7) 0.0117(6) -0.0022(5) -0.0030(5) 0.0009(5)
F4 0.039(2) 0.067(3) 0.027(2) 0.0168(18) -0.0113(17) -0.008(2)
F4A 0.040(2) 0.075(3) 0.024(2) 0.0184(19) -0.0110(17) -0.005(2)
F5 0.025(2) 0.075(3) 0.037(2) 0.023(2) -0.0118(17) -0.0091(19)
F5A 0.026(2) 0.084(3) 0.053(3) 0.032(2) -0.025(2) -0.018(2)
F6 0.066(3) 0.045(2) 0.057(3) -0.010(2) -0.030(2) 0.027(2)
F6A 0.076(4) 0.055(3) 0.075(4) -0.012(2) -0.047(3) 0.033(3)
F7 0.036(2) 0.048(2) 0.031(2) -0.0083(16) 0.0142(17) -0.0080(17)
F7A 0.053(3) 0.043(2) 0.027(2) -0.0063(16) 0.0136(18) 0.0079(18)
F8 0.090(4) 0.106(4) 0.029(2) -0.025(3) -0.031(3) 0.052(3)
F8A 0.049(3) 0.065(3) 0.0190(19) 0.0002(17) -0.0096(17) 0.009(2)
F9 0.046(3) 0.062(3) 0.054(3) -0.032(2) 0.018(2) -0.030(2)
F9A 0.067(3) 0.110(4) 0.028(2) -0.027(2) 0.012(2) -0.062(3)
F10 0.044(2) 0.069(3) 0.037(2) -0.004(2) 0.0027(19) -0.032(2)
F10A 0.041(2) 0.069(3) 0.029(2) -0.0008(19) 0.0022(17) -0.037(2)
F11 0.073(4) 0.069(3) 0.071(4) -0.025(3) 0.050(3) -0.027(3)
F11A 0.056(3) 0.067(3) 0.057(3) -0.011(2) 0.038(2) -0.010(2)
F12 0.065(3) 0.130(5) 0.033(3) 0.036(3) -0.011(2) -0.036(3)
F12A 0.053(3) 0.094(4) 0.023(2) 0.020(2) -0.0074(19) -0.030(3)
F16A 0.019(2) 0.073(3) 0.119(5) -0.028(3) 0.015(3) 0.000(2)
F17A 0.032(2) 0.096(4) 0.091(4) 0.051(3) 0.015(3) 0.034(3)
F18A 0.043(3) 0.119(5) 0.037(3) -0.015(3) 0.004(2) 0.042(3)
F19 0.039(2) 0.059(3) 0.033(2) 0.0011(18) 0.0011(17) 0.0309(19)
F19A 0.041(2) 0.068(3) 0.034(2) 0.0072(19) 0.0104(18) 0.034(2)
F20 0.049(3) 0.063(3) 0.059(3) 0.011(2) 0.030(2) 0.009(2)
F20A 0.069(3) 0.107(4) 0.028(2) -0.026(3) -0.007(2) 0.033(3)
F21 0.055(3) 0.081(3) 0.026(2) -0.013(2) -0.008(2) 0.026(2)
F21A 0.059(3) 0.067(3) 0.064(3) 0.022(3) 0.041(3) 0.022(2)
F22 0.056(3) 0.044(2) 0.032(2) 0.0047(17) 0.0144(19) -0.0054(19)
F22A 0.038(2) 0.044(2) 0.029(2) 0.0106(16) 0.0122(16) 0.0089(17)
F23 0.051(3) 0.060(3) 0.024(2) 0.0044(17) -0.0105(18) -0.009(2)
F23A 0.080(4) 0.101(4) 0.026(2) 0.019(2) -0.026(2) -0.042(3)
F24 0.067(3) 0.096(4) 0.036(3) 0.029(2) 0.011(2) 0.052(3)
F24A 0.048(3) 0.070(3) 0.049(3) 0.033(2) 0.019(2) 0.033(2)
C2 0.047(4) 0.029(3) 0.036(3) -0.003(3) 0.006(3) 0.004(3)
C5 0.018(3) 0.033(3) 0.022(3) -0.003(2) -0.003(2) 0.000(2)
C6 0.024(3) 0.028(3) 0.017(3) -0.004(2) -0.004(2) 0.001(2)
C7 0.016(3) 0.040(3) 0.018(3) 0.001(2) -0.006(2) -0.005(2)
C8 0.019(3) 0.051(4) 0.021(3) -0.005(3) -0.007(2) -0.003(3)
C9 0.016(3) 0.069(5) 0.034(4) -0.010(3) -0.009(3) -0.001(3)
C10 0.015(3) 0.064(5) 0.048(4) -0.004(4) 0.001(3) 0.004(3)
C11 0.020(3) 0.066(5) 0.038(4) -0.017(3) 0.003(3) -0.001(3)
C12 0.015(3) 0.059(4) 0.041(4) -0.020(3) 0.003(3) -0.005(3)
C13 0.012(3) 0.039(3) 0.011(3) 0.001(2) -0.002(2) 0.000(2)
C14 0.012(3) 0.047(3) 0.022(3) 0.002(2) -0.002(2) -0.006(2)
C15 0.021(3) 0.055(4) 0.020(3) 0.000(3) -0.006(2) -0.008(3)
C16 0.017(3) 0.060(4) 0.017(3) 0.000(3) -0.003(2) -0.002(3)
C17 0.015(3) 0.049(4) 0.015(3) 0.001(2) -0.001(2) 0.000(2)
C18 0.017(3) 0.044(3) 0.013(3) 0.002(2) -0.004(2) -0.001(2)
C19 0.020(3) 0.035(3) 0.011(3) -0.001(2) -0.001(2) 0.002(2)
C20 0.027(3) 0.037(3) 0.015(3) -0.007(2) -0.006(2) 0.003(2)
C21 0.018(3) 0.047(4) 0.020(3) -0.005(2) -0.003(2) 0.000(2)
C22 0.026(3) 0.056(4) 0.018(3) -0.005(3) -0.007(2) 0.000(3)
C23 0.018(3) 0.058(4) 0.023(3) -0.002(3) -0.007(2) 0.012(3)
C24 0.017(3) 0.043(3) 0.023(3) -0.004(2) -0.001(2) 0.002(2)
C25 0.013(3) 0.041(3) 0.013(3) -0.003(2) -0.003(2) 0.003(2)
C26 0.020(3) 0.049(4) 0.053(5) 0.009(3) -0.010(3) 0.001(3)
C27 0.015(3) 0.065(5) 0.055(5) 0.016(4) 0.000(3) -0.004(3)
C28 0.013(3) 0.059(4) 0.045(4) -0.004(3) -0.006(3) 0.003(3)
C29 0.019(3) 0.055(4) 0.047(4) -0.007(3) -0.007(3) 0.012(3)
C30 0.021(3) 0.048(4) 0.027(3) 0.000(3) -0.004(2) 0.007(3)
C31 0.017(3) 0.022(3) 0.016(3) -0.0036(19) -0.006(2) 0.0019(19)
C31A 0.004(2) 0.025(3) 0.021(3) -0.003(2) -0.0026(19) 0.0004(18)
C32 0.011(2) 0.031(3) 0.019(3) -0.003(2) -0.005(2) -0.001(2)
C32A 0.008(2) 0.029(3) 0.017(3) -0.002(2) -0.0003(19) 0.001(2)
C33 0.019(3) 0.032(3) 0.024(3) -0.002(2) 0.000(2) -0.006(2)
C33A 0.009(2) 0.028(3) 0.026(3) -0.003(2) 0.004(2) -0.002(2)
C34 0.021(3) 0.032(3) 0.018(3) -0.001(2) 0.002(2) -0.004(2)
C34A 0.022(3) 0.023(3) 0.020(3) -0.001(2) 0.002(2) -0.003(2)
C35 0.023(3) 0.028(3) 0.013(3) -0.001(2) -0.006(2) 0.002(2)
C35A 0.017(3) 0.026(3) 0.017(3) -0.004(2) -0.002(2) 0.000(2)
C36 0.013(2) 0.027(3) 0.021(3) -0.002(2) -0.006(2) -0.001(2)
C36A 0.013(2) 0.029(3) 0.012(2) 0.002(2) -0.0020(19) -0.001(2)
C37 0.016(2) 0.058(3) 0.034(3) -0.001(2) 0.000(2) -0.011(2)
C37A 0.017(2) 0.048(3) 0.037(3) 0.000(2) 0.003(2) -0.011(2)
C38 0.024(3) 0.042(3) 0.019(3) 0.005(2) -0.008(2) 0.000(3)
C38A 0.021(3) 0.038(3) 0.020(3) 0.006(2) -0.010(2) -0.001(2)
C39 0.013(2) 0.028(3) 0.015(3) -0.001(2) -0.010(2) 0.003(2)
C39A 0.007(2) 0.025(3) 0.020(3) 0.002(2) -0.0056(19) 0.0019(19)
C40 0.014(3) 0.027(3) 0.022(3) -0.003(2) -0.005(2) -0.001(2)
C40A 0.011(2) 0.027(3) 0.021(3) 0.001(2) -0.001(2) 0.000(2)
C41 0.017(3) 0.028(3) 0.020(3) -0.004(2) -0.006(2) -0.001(2)
C41A 0.016(3) 0.034(3) 0.015(3) -0.005(2) -0.001(2) -0.001(2)
C42 0.019(3) 0.026(3) 0.033(3) -0.003(2) -0.009(2) -0.006(2)
C42A 0.017(3) 0.031(3) 0.024(3) 0.001(2) -0.002(2) -0.006(2)
C43 0.021(3) 0.033(3) 0.018(3) 0.002(2) -0.002(2) -0.007(2)
C43A 0.018(3) 0.030(3) 0.020(3) 0.004(2) -0.005(2) -0.007(2)
C44 0.018(3) 0.029(3) 0.023(3) -0.002(2) -0.009(2) -0.002(2)
C44A 0.012(2) 0.032(3) 0.016(3) 0.003(2) -0.008(2) -0.002(2)
C45 0.028(3) 0.043(4) 0.023(3) -0.009(3) -0.006(3) -0.005(3)
C45A 0.029(3) 0.041(3) 0.020(3) -0.008(2) 0.005(2) -0.014(3)
C46 0.045(4) 0.056(4) 0.025(3) -0.001(3) -0.004(3) -0.025(3)
C46A 0.025(3) 0.044(4) 0.027(3) -0.001(3) 0.000(3) -0.015(3)
C47 0.017(3) 0.024(3) 0.016(3) 0.0012(19) -0.006(2) -0.001(2)
C47A 0.008(2) 0.022(2) 0.021(3) 0.005(2) 0.0002(19) 0.0008(18)
C48 0.019(3) 0.026(3) 0.020(3) 0.000(2) -0.007(2) 0.001(2)
C48A 0.011(2) 0.025(3) 0.022(3) 0.001(2) -0.003(2) -0.0015(19)
C49 0.024(3) 0.027(3) 0.023(3) -0.003(2) -0.010(2) 0.005(2)
C49A 0.022(3) 0.024(3) 0.020(3) -0.001(2) -0.005(2) -0.001(2)
C50 0.030(3) 0.029(3) 0.021(3) -0.003(2) -0.002(2) 0.004(2)
C50A 0.026(3) 0.030(3) 0.020(3) 0.001(2) -0.001(2) 0.003(2)
C51 0.023(3) 0.030(3) 0.027(3) -0.002(2) -0.007(2) 0.008(2)
C51A 0.016(3) 0.032(3) 0.022(3) 0.003(2) 0.005(2) 0.004(2)
C52 0.015(3) 0.032(3) 0.022(3) -0.002(2) -0.004(2) 0.001(2)
C52A 0.011(2) 0.033(3) 0.013(2) 0.000(2) -0.0039(19) 0.001(2)
C53 0.025(3) 0.053(3) 0.036(3) -0.015(3) -0.010(2) 0.007(2)
C53A 0.027(3) 0.053(3) 0.034(3) -0.014(2) -0.014(2) 0.005(2)
C54 0.024(3) 0.053(3) 0.035(3) -0.002(2) 0.000(2) 0.016(2)
C54A 0.022(3) 0.042(3) 0.030(3) -0.002(3) 0.003(3) 0.009(3)
C55 0.012(2) 0.028(3) 0.019(3) -0.001(2) -0.009(2) -0.001(2)
C55A 0.008(2) 0.023(3) 0.021(3) -0.002(2) -0.0050(19) -0.0009(19)
C56 0.017(3) 0.031(3) 0.018(3) -0.001(2) -0.009(2) 0.003(2)
C56A 0.017(3) 0.030(3) 0.013(3) 0.001(2) -0.008(2) 0.001(2)
C57 0.014(3) 0.028(3) 0.030(3) -0.001(2) -0.007(2) 0.002(2)
C57A 0.017(3) 0.029(3) 0.020(3) -0.003(2) -0.003(2) 0.006(2)
C58 0.014(3) 0.032(3) 0.025(3) 0.004(2) -0.003(2) 0.005(2)
C58A 0.017(3) 0.033(3) 0.022(3) 0.001(2) -0.005(2) 0.006(2)
C59 0.017(3) 0.032(3) 0.018(3) 0.006(2) 0.000(2) 0.000(2)
C59A 0.017(3) 0.028(3) 0.021(3) 0.005(2) -0.001(2) 0.002(2)
C60 0.013(2) 0.026(3) 0.024(3) 0.000(2) 0.002(2) 0.001(2)
C60A 0.009(2) 0.026(3) 0.025(3) 0.000(2) 0.000(2) 0.002(2)
C61 0.025(3) 0.045(4) 0.027(3) 0.001(3) -0.003(3) 0.014(3)
C61A 0.036(4) 0.045(4) 0.022(3) 0.005(3) -0.001(3) 0.019(3)
C62 0.029(3) 0.042(4) 0.032(4) 0.012(3) 0.006(3) 0.013(3)
C62A 0.022(3) 0.045(4) 0.028(3) 0.015(3) -0.001(2) 0.005(3)
B1 0.014(3) 0.027(3) 0.018(3) -0.001(2) -0.008(2) 0.001(2)
B1A 0.008(3) 0.025(3) 0.020(3) 0.001(2) -0.002(2) 0.001(2)
F1 0.022(3) 0.066(4) 0.062(5) 0.004(4) 0.004(4) -0.004(3)
F1A 0.019(4) 0.062(5) 0.059(5) 0.008(4) 0.006(4) -0.004(3)
F2 0.024(4) 0.070(5) 0.039(3) 0.008(3) 0.006(3) -0.011(4)
F2A 0.021(5) 0.057(6) 0.041(4) 0.006(4) 0.010(3) -0.010(4)
F3 0.028(4) 0.077(5) 0.043(4) -0.013(4) -0.009(3) -0.025(3)
F3A 0.029(4) 0.070(5) 0.050(5) -0.014(4) -0.001(4) -0.024(4)
F13 0.028(8) 0.088(8) 0.077(11) -0.040(7) -0.035(7) 0.024(7)
F13A 0.024(4) 0.072(4) 0.044(4) -0.023(3) -0.016(3) 0.010(3)
F14 0.019(8) 0.079(7) 0.044(6) -0.021(5) -0.011(5) -0.015(6)
F14A 0.023(4) 0.065(4) 0.048(4) -0.012(4) -0.007(4) -0.012(3)
F15 0.064(9) 0.043(9) 0.022(5) -0.004(5) -0.021(5) 0.019(6)
F15A 0.036(5) 0.052(5) 0.025(3) -0.006(3) -0.021(3) 0.006(4)
F16 0.026(4) 0.082(5) 0.056(5) -0.019(4) -0.010(4) 0.018(4)
F17 0.034(4) 0.057(4) 0.061(5) 0.012(4) 0.008(4) 0.020(4)
F18 0.030(4) 0.067(6) 0.043(4) 0.013(4) 0.007(3) 0.016(4)
C1 0.071(12) 0.033(6) 0.038(5) -0.016(4) 0.004(6) -0.005(8)
C3 0.059(7) 0.041(8) 0.065(11) 0.003(7) 0.009(7) -0.009(6)
C4 0.051(7) 0.072(11) 0.048(9) -0.011(7) 0.005(7) 0.020(7)
F1AA 0.029(4) 0.066(4) 0.050(5) -0.013(4) -0.001(4) -0.020(4)
F1B 0.018(3) 0.075(5) 0.058(5) 0.016(4) -0.007(3) -0.012(3)
F2AA 0.022(4) 0.083(5) 0.048(5) 0.012(4) -0.010(4) -0.012(4)
F2B 0.025(4) 0.065(5) 0.042(3) -0.012(3) 0.012(3) -0.010(4)
F3AA 0.024(5) 0.064(6) 0.037(4) -0.003(4) 0.012(3) -0.007(5)
F3B 0.026(4) 0.052(4) 0.056(5) -0.009(3) 0.002(4) -0.017(3)
F13B 0.026(7) 0.063(5) 0.026(6) -0.021(4) -0.019(5) 0.019(5)
F13C 0.034(5) 0.063(5) 0.031(5) -0.014(4) -0.022(4) 0.014(4)
F14B 0.021(6) 0.096(9) 0.058(7) 0.006(7) -0.017(5) -0.014(6)
F14C 0.028(5) 0.075(5) 0.050(5) -0.012(5) -0.010(4) -0.005(4)
F15B 0.048(7) 0.035(7) 0.024(5) -0.011(5) -0.025(5) 0.011(6)
F15C 0.035(6) 0.044(5) 0.021(4) -0.007(4) -0.022(4) 0.011(4)
F16B 0.025(3) 0.065(4) 0.063(5) 0.000(4) 0.002(4) 0.006(3)
F17B 0.034(4) 0.077(5) 0.057(5) 0.020(4) -0.002(4) 0.028(4)
F18B 0.039(4) 0.071(5) 0.044(4) -0.014(4) 0.004(3) 0.022(4)
C1A 0.049(15) 0.025(10) 0.041(9) -0.003(8) 0.006(9) 0.001(12)
C3A 0.051(11) 0.06(2) 0.09(3) 0.021(18) 0.017(12) -0.008(13)
C4A 0.066(16) 0.07(2) 0.049(14) 0.013(12) 0.019(13) 0.030(16)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.1830(14) . ?
Rh1 P2 2.1914(14) . ?
Rh1 C2 2.442(7) . ?
Rh1 H2A 1.8055 . ?
Rh1 H2B 1.7877 . ?
Rh1 C1 2.362(14) . ?
Rh1 H1A 1.9203 . ?
Rh1 C1A 2.38(3) . ?
Rh1 H1AA 2.0939 . ?
Rh1A P1A 2.1841(14) . ?
Rh1A P2A 2.1887(15) . ?
Rh1A C2B 2.438(8) . ?
Rh1A H2D 1.7964 . ?
Rh1A H2C 1.7978 . ?
Rh1A C1C 2.403(19) . ?
Rh1A H1AD 2.0859 . ?
Rh1A C1B 2.390(14) . ?
Rh1A H1D 1.9807 . ?
P1A C5A 1.844(6) . ?
P1A C13A 1.839(5) . ?
P1A C7A 1.843(13) . ?
P1A C7B 1.859(11) . ?
P2A C6A 1.847(6) . ?
P2A C19A 1.845(6) . ?
P2A C25A 1.838(9) . ?
P2A C25B 1.859(15) . ?
C2B H2D 1.0000 . ?
C2B H2C 1.0000 . ?
C2B C1C 1.544(16) . ?
C2B C3C 1.500(19) . ?
C2B C4C 1.526(18) . ?
C2B C1B 1.558(15) . ?
C2B C3B 1.493(17) . ?
C2B C4B 1.526(17) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.530(8) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C13A H13A 1.0000 . ?
C13A C14A 1.538(7) . ?
C13A C18A 1.532(8) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.533(8) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.529(9) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.519(8) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.541(8) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A H19A 1.0000 . ?
C19A C20A 1.538(7) . ?
C19A C24A 1.536(8) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.530(8) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.520(9) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.510(8) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.540(7) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C1C H1AD 0.9800 . ?
C1C H1AE 0.9800 . ?
C1C H1AF 0.9800 . ?
C3C H3AD 0.9800 . ?
C3C H3AE 0.9800 . ?
C3C H3AF 0.9800 . ?
C4C H4AD 0.9800 . ?
C4C H4AE 0.9800 . ?
C4C H4AF 0.9800 . ?
C7A H7A 1.0000 . ?
C7A C8A 1.528(14) . ?
C7A C12A 1.541(13) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.528(13) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.543(14) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11A 1.521(14) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.532(13) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C25A H25A 1.0000 . ?
C25A C26A 1.533(12) . ?
C25A C30A 1.549(11) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.538(11) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.532(12) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.539(12) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.543(11) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C1B H1D 0.9800 . ?
C1B H1E 0.9800 . ?
C1B H1F 0.9800 . ?
C3B H3D 0.9800 . ?
C3B H3E 0.9800 . ?
C3B H3F 0.9800 . ?
C4B H4D 0.9800 . ?
C4B H4E 0.9800 . ?
C4B H4F 0.9800 . ?
C7B H7B 1.0000 . ?
C7B C8B 1.536(12) . ?
C7B C12B 1.537(12) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C9B 1.521(12) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.533(13) . ?
C10B H10E 0.9900 . ?
C10B H10F 0.9900 . ?
C10B C11B 1.525(12) . ?
C11B H11E 0.9900 . ?
C11B H11F 0.9900 . ?
C11B C12B 1.527(12) . ?
C12B H12E 0.9900 . ?
C12B H12F 0.9900 . ?
C25B H25B 1.0000 . ?
C25B C26B 1.544(14) . ?
C25B C30B 1.547(14) . ?
C26B H26E 0.9900 . ?
C26B H26F 0.9900 . ?
C26B C27B 1.541(14) . ?
C27B H27E 0.9900 . ?
C27B H27F 0.9900 . ?
C27B C28B 1.537(14) . ?
C28B H28E 0.9900 . ?
C28B H28F 0.9900 . ?
C28B C29B 1.532(14) . ?
C29B H29E 0.9900 . ?
C29B H29F 0.9900 . ?
C29B C30B 1.537(14) . ?
C30B H30E 0.9900 . ?
C30B H30F 0.9900 . ?
P1 C5 1.845(6) . ?
P1 C7 1.842(6) . ?
P1 C13 1.842(5) . ?
P2 C6 1.846(6) . ?
P2 C19 1.843(6) . ?
P2 C25 1.854(6) . ?
F4 C38 1.349(7) . ?
F4A C38A 1.352(7) . ?
F5 C38 1.339(7) . ?
F5A C38A 1.320(7) . ?
F6 C38 1.338(8) . ?
F6A C38A 1.333(8) . ?
F7 C45 1.338(8) . ?
F7A C45A 1.348(8) . ?
F8 C45 1.318(8) . ?
F8A C45A 1.351(8) . ?
F9 C45 1.349(8) . ?
F9A C45A 1.324(7) . ?
F10 C46 1.329(8) . ?
F10A C46A 1.334(7) . ?
F11 C46 1.337(10) . ?
F11A C46A 1.337(9) . ?
F12 C46 1.323(9) . ?
F12A C46A 1.341(8) . ?
F16A C54A 1.328(8) . ?
F17A C54A 1.314(8) . ?
F18A C54A 1.319(8) . ?
F19 C61 1.324(7) . ?
F19A C61A 1.330(7) . ?
F20 C61 1.343(9) . ?
F20A C61A 1.338(8) . ?
F21 C61 1.348(8) . ?
F21A C61A 1.329(9) . ?
F22 C62 1.354(8) . ?
F22A C62A 1.357(7) . ?
F23 C62 1.341(9) . ?
F23A C62A 1.334(9) . ?
F24 C62 1.326(8) . ?
F24A C62A 1.330(8) . ?
C2 H2A 1.0000 . ?
C2 H2B 1.0000 . ?
C2 C1 1.551(13) . ?
C2 C3 1.528(13) . ?
C2 C4 1.516(13) . ?
C2 C1A 1.561(17) . ?
C2 C3A 1.534(19) . ?
C2 C4A 1.521(19) . ?
C5 H5B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 C6 1.538(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.541(7) . ?
C7 C12 1.531(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.539(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.536(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.525(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.535(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.538(7) . ?
C13 C18 1.533(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.534(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.512(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.532(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.532(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 1.0000 . ?
C19 C20 1.526(8) . ?
C19 C24 1.542(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.530(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.531(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.530(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.520(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.528(9) . ?
C25 C30 1.523(8) . ?
C26 H26B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 C27 1.530(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.505(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.506(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.535(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.402(8) . ?
C31 C36 1.408(7) . ?
C31 B1 1.655(8) . ?
C31A C32A 1.408(7) . ?
C31A C36A 1.399(7) . ?
C31A B1A 1.630(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(8) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.391(8) . ?
C33 C34 1.382(8) . ?
C33 C37 1.502(8) . ?
C33A C34A 1.378(8) . ?
C33A C37A 1.505(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(8) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.405(8) . ?
C35 C36 1.377(8) . ?
C35 C38 1.495(8) . ?
C35A C36A 1.392(8) . ?
C35A C38A 1.491(7) . ?
C36 H36 0.9500 . ?
C36A H36A 0.9500 . ?
C37 F1 1.356(9) . ?
C37 F2 1.329(10) . ?
C37 F3 1.315(9) . ?
C37 F1AA 1.368(11) . ?
C37 F2AA 1.324(10) . ?
C37 F3AA 1.336(11) . ?
C37A F1A 1.350(10) . ?
C37A F2A 1.340(11) . ?
C37A F3A 1.297(10) . ?
C37A F1B 1.324(9) . ?
C37A F2B 1.328(10) . ?
C37A F3B 1.370(9) . ?
C39 C40 1.398(8) . ?
C39 C44 1.394(8) . ?
C39 B1 1.638(8) . ?
C39A C40A 1.404(8) . ?
C39A C44A 1.398(8) . ?
C39A B1A 1.637(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(8) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.392(8) . ?
C41 C42 1.398(9) . ?
C41 C45 1.486(8) . ?
C41A C42A 1.380(8) . ?
C41A C45A 1.499(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(8) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.386(8) . ?
C43 C44 1.387(8) . ?
C43 C46 1.499(9) . ?
C43A C44A 1.397(8) . ?
C43A C46A 1.496(8) . ?
C44 H44 0.9500 . ?
C44A H44A 0.9500 . ?
C47 C48 1.393(8) . ?
C47 C52 1.400(8) . ?
C47 B1 1.643(8) . ?
C47A C48A 1.409(7) . ?
C47A C52A 1.408(7) . ?
C47A B1A 1.639(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.402(8) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.404(8) . ?
C49 C50 1.383(8) . ?
C49 C53 1.500(8) . ?
C49A C50A 1.392(8) . ?
C49A C53A 1.491(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.393(8) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.376(8) . ?
C51 C52 1.390(8) . ?
C51 C54 1.492(8) . ?
C51A C52A 1.393(8) . ?
C51A C54A 1.497(8) . ?
C52 H52 0.9500 . ?
C52A H52A 0.9500 . ?
C53 F13 1.337(11) . ?
C53 F14 1.371(12) . ?
C53 F15 1.344(12) . ?
C53 F13B 1.370(10) . ?
C53 F14B 1.311(11) . ?
C53 F15B 1.354(11) . ?
C53A F13A 1.346(9) . ?
C53A F14A 1.396(10) . ?
C53A F15A 1.338(11) . ?
C53A F13C 1.407(11) . ?
C53A F14C 1.313(12) . ?
C53A F15C 1.355(12) . ?
C54 F16 1.327(10) . ?
C54 F17 1.351(10) . ?
C54 F18 1.321(10) . ?
C54 F16B 1.341(10) . ?
C54 F17B 1.306(9) . ?
C54 F18B 1.320(10) . ?
C55 C56 1.400(8) . ?
C55 C60 1.400(8) . ?
C55 B1 1.644(8) . ?
C55A C56A 1.386(8) . ?
C55A C60A 1.402(8) . ?
C55A B1A 1.645(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(8) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.399(8) . ?
C57 C58 1.392(8) . ?
C57 C61 1.494(9) . ?
C57A C58A 1.385(8) . ?
C57A C61A 1.502(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(8) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.379(8) . ?
C59 C60 1.394(8) . ?
C59 C62 1.496(8) . ?
C59A C60A 1.386(8) . ?
C59A C62A 1.501(8) . ?
C60 H60 0.9500 . ?
C60A H60A 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H0AA 0.9800 . ?
C4A H2AA 0.9800 . ?
C4A H4AA 0.9800 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 P2 85.48(5) . . ?
P1 Rh1 C2 153.91(17) . . ?
P1 Rh1 C1 116.6(3) . . ?
P1 Rh1 C1A 116.7(4) . . ?
P2 Rh1 C2 120.61(17) . . ?
P2 Rh1 C1 156.5(4) . . ?
P2 Rh1 C1A 155.8(7) . . ?
H2A Rh1 P1 174.4 . . ?
H2A Rh1 P2 99.6 . . ?
H2A Rh1 C2 21.2 . . ?
H2A Rh1 C1 58.0 . . ?
H2A Rh1 H1A 77.0 . . ?
H2B Rh1 P1 174.7 . . ?
H2B Rh1 P2 99.8 . . ?
H2B Rh1 C2 20.9 . . ?
H2B Rh1 C1A 58.0 . . ?
H2B Rh1 H1AA 75.3 . . ?
C1 Rh1 C2 37.6(3) . . ?
H1A Rh1 P1 98.4 . . ?
H1A Rh1 P2 171.4 . . ?
H1A Rh1 C2 55.8 . . ?
H1A Rh1 C1 23.7 . . ?
C1A Rh1 C2 37.8(4) . . ?
H1AA Rh1 P1 99.7 . . ?
H1AA Rh1 P2 170.3 . . ?
H1AA Rh1 C2 54.6 . . ?
H1AA Rh1 C1A 24.3 . . ?
P1A Rh1A P2A 85.36(6) . . ?
P1A Rh1A C2B 153.8(2) . . ?
P1A Rh1A C1C 117.1(4) . . ?
P1A Rh1A C1B 116.7(3) . . ?
P2A Rh1A C2B 120.8(2) . . ?
P2A Rh1A C1C 155.3(5) . . ?
P2A Rh1A C1B 157.0(4) . . ?
H2D Rh1A P1A 174.4 . . ?
H2D Rh1A P2A 99.7 . . ?
H2D Rh1A C2B 21.1 . . ?
H2D Rh1A C1C 57.5 . . ?
H2D Rh1A H1AD 75.3 . . ?
H2C Rh1A P1A 174.6 . . ?
H2C Rh1A P2A 99.8 . . ?
H2C Rh1A C2B 21.2 . . ?
H2C Rh1A C1B 58.0 . . ?
H2C Rh1A H1D 76.7 . . ?
C1C Rh1A C2B 37.2(4) . . ?
H1AD Rh1A P1A 100.0 . . ?
H1AD Rh1A P2A 171.3 . . ?
H1AD Rh1A C2B 54.2 . . ?
H1AD Rh1A C1C 23.9 . . ?
C1B Rh1A C2B 37.6(4) . . ?
H1D Rh1A P1A 98.5 . . ?
H1D Rh1A P2A 170.3 . . ?
H1D Rh1A C2B 55.6 . . ?
H1D Rh1A C1B 23.6 . . ?
C5A P1A Rh1A 112.3(2) . . ?
C5A P1A C7B 104.5(5) . . ?
C13A P1A Rh1A 111.70(19) . . ?
C13A P1A C5A 107.0(3) . . ?
C13A P1A C7A 104.0(10) . . ?
C13A P1A C7B 104.3(7) . . ?
C7A P1A Rh1A 111.0(10) . . ?
C7A P1A C5A 110.5(7) . . ?
C7B P1A Rh1A 116.2(7) . . ?
C6A P2A Rh1A 111.98(19) . . ?
C6A P2A C25B 101.0(6) . . ?
C19A P2A Rh1A 112.06(19) . . ?
C19A P2A C6A 107.0(3) . . ?
C19A P2A C25B 103.9(8) . . ?
C25A P2A Rh1A 111.0(5) . . ?
C25A P2A C6A 110.0(4) . . ?
C25A P2A C19A 104.4(5) . . ?
C25B P2A Rh1A 119.7(8) . . ?
Rh1A C2B H2D 40.4 . . ?
Rh1A C2B H2C 40.4 . . ?
C1C C2B Rh1A 70.2(8) . . ?
C1C C2B H2D 108.6 . . ?
C3C C2B Rh1A 111.7(18) . . ?
C3C C2B H2D 108.6 . . ?
C3C C2B C1C 110.6(18) . . ?
C3C C2B C4C 110.7(18) . . ?
C4C C2B Rh1A 134.2(16) . . ?
C4C C2B H2D 108.6 . . ?
C4C C2B C1C 109.7(17) . . ?
C1B C2B Rh1A 69.5(6) . . ?
C1B C2B H2C 108.0 . . ?
C3B C2B Rh1A 131.7(14) . . ?
C3B C2B H2C 108.0 . . ?
C3B C2B C1B 107.2(14) . . ?
C3B C2B C4B 114.2(15) . . ?
C4B C2B Rh1A 111.2(13) . . ?
C4B C2B H2C 108.0 . . ?
C4B C2B C1B 111.4(13) . . ?
P1A C5A H5AA 109.8 . . ?
P1A C5A H5AB 109.8 . . ?
H5AA C5A H5AB 108.2 . . ?
C6A C5A P1A 109.6(4) . . ?
C6A C5A H5AA 109.8 . . ?
C6A C5A H5AB 109.8 . . ?
P2A C6A H6AA 109.8 . . ?
P2A C6A H6AB 109.8 . . ?
C5A C6A P2A 109.6(4) . . ?
C5A C6A H6AA 109.8 . . ?
C5A C6A H6AB 109.8 . . ?
H6AA C6A H6AB 108.2 . . ?
P1A C13A H13A 106.4 . . ?
C14A C13A P1A 112.2(4) . . ?
C14A C13A H13A 106.4 . . ?
C18A C13A P1A 114.5(4) . . ?
C18A C13A H13A 106.4 . . ?
C18A C13A C14A 110.3(5) . . ?
C13A C14A H14C 109.5 . . ?
C13A C14A H14D 109.5 . . ?
H14C C14A H14D 108.1 . . ?
C15A C14A C13A 110.7(5) . . ?
C15A C14A H14C 109.5 . . ?
C15A C14A H14D 109.5 . . ?
C14A C15A H15C 109.5 . . ?
C14A C15A H15D 109.5 . . ?
H15C C15A H15D 108.1 . . ?
C16A C15A C14A 110.8(5) . . ?
C16A C15A H15C 109.5 . . ?
C16A C15A H15D 109.5 . . ?
C15A C16A H16C 109.0 . . ?
C15A C16A H16D 109.0 . . ?
H16C C16A H16D 107.8 . . ?
C17A C16A C15A 112.7(5) . . ?
C17A C16A H16C 109.0 . . ?
C17A C16A H16D 109.0 . . ?
C16A C17A H17C 109.4 . . ?
C16A C17A H17D 109.4 . . ?
C16A C17A C18A 111.2(5) . . ?
H17C C17A H17D 108.0 . . ?
C18A C17A H17C 109.4 . . ?
C18A C17A H17D 109.4 . . ?
C13A C18A C17A 110.8(5) . . ?
C13A C18A H18C 109.5 . . ?
C13A C18A H18D 109.5 . . ?
C17A C18A H18C 109.5 . . ?
C17A C18A H18D 109.5 . . ?
H18C C18A H18D 108.1 . . ?
P2A C19A H19A 106.4 . . ?
C20A C19A P2A 111.6(4) . . ?
C20A C19A H19A 106.4 . . ?
C24A C19A P2A 114.3(4) . . ?
C24A C19A H19A 106.4 . . ?
C24A C19A C20A 111.1(5) . . ?
C19A C20A H20C 109.6 . . ?
C19A C20A H20D 109.6 . . ?
H20C C20A H20D 108.1 . . ?
C21A C20A C19A 110.4(5) . . ?
C21A C20A H20C 109.6 . . ?
C21A C20A H20D 109.6 . . ?
C20A C21A H21C 109.4 . . ?
C20A C21A H21D 109.4 . . ?
H21C C21A H21D 108.0 . . ?
C22A C21A C20A 111.0(5) . . ?
C22A C21A H21C 109.4 . . ?
C22A C21A H21D 109.4 . . ?
C21A C22A H22C 109.1 . . ?
C21A C22A H22D 109.1 . . ?
H22C C22A H22D 107.9 . . ?
C23A C22A C21A 112.3(5) . . ?
C23A C22A H22C 109.1 . . ?
C23A C22A H22D 109.1 . . ?
C22A C23A H23C 109.3 . . ?
C22A C23A H23D 109.3 . . ?
C22A C23A C24A 111.8(5) . . ?
H23C C23A H23D 107.9 . . ?
C24A C23A H23C 109.3 . . ?
C24A C23A H23D 109.3 . . ?
C19A C24A C23A 110.9(5) . . ?
C19A C24A H24C 109.5 . . ?
C19A C24A H24D 109.5 . . ?
C23A C24A H24C 109.5 . . ?
C23A C24A H24D 109.5 . . ?
H24C C24A H24D 108.0 . . ?
Rh1A C1C H1AD 59.6 . . ?
Rh1A C1C H1AE 80.0 . . ?
Rh1A C1C H1AF 168.1 . . ?
C2B C1C Rh1A 72.6(7) . . ?
C2B C1C H1AD 109.5 . . ?
C2B C1C H1AE 109.5 . . ?
C2B C1C H1AF 109.5 . . ?
H1AD C1C H1AE 109.5 . . ?
H1AD C1C H1AF 109.5 . . ?
H1AE C1C H1AF 109.5 . . ?
C2B C3C H3AD 109.5 . . ?
C2B C3C H3AE 109.5 . . ?
C2B C3C H3AF 109.5 . . ?
H3AD C3C H3AE 109.5 . . ?
H3AD C3C H3AF 109.5 . . ?
H3AE C3C H3AF 109.5 . . ?
C2B C4C H4AD 109.5 . . ?
C2B C4C H4AE 109.5 . . ?
C2B C4C H4AF 109.5 . . ?
H4AD C4C H4AE 109.5 . . ?
H4AD C4C H4AF 109.5 . . ?
H4AE C4C H4AF 109.5 . . ?
P1A C7A H7A 107.3 . . ?
C8A C7A P1A 109.4(12) . . ?
C8A C7A H7A 107.3 . . ?
C8A C7A C12A 113(2) . . ?
C12A C7A P1A 112.5(16) . . ?
C12A C7A H7A 107.3 . . ?
C7A C8A H8AA 110.1 . . ?
C7A C8A H8AB 110.1 . . ?
C7A C8A C9A 108.0(15) . . ?
H8AA C8A H8AB 108.4 . . ?
C9A C8A H8AA 110.1 . . ?
C9A C8A H8AB 110.1 . . ?
C8A C9A H9AA 109.1 . . ?
C8A C9A H9AB 109.1 . . ?
C8A C9A C10A 112(2) . . ?
H9AA C9A H9AB 107.9 . . ?
C10A C9A H9AA 109.1 . . ?
C10A C9A H9AB 109.1 . . ?
C9A C10A H10C 108.2 . . ?
C9A C10A H10D 108.2 . . ?
H10C C10A H10D 107.4 . . ?
C11A C10A C9A 116(2) . . ?
C11A C10A H10C 108.2 . . ?
C11A C10A H10D 108.2 . . ?
C10A C11A H11C 109.8 . . ?
C10A C11A H11D 109.8 . . ?
C10A C11A C12A 109(2) . . ?
H11C C11A H11D 108.3 . . ?
C12A C11A H11C 109.8 . . ?
C12A C11A H11D 109.8 . . ?
C7A C12A H12C 109.1 . . ?
C7A C12A H12D 109.1 . . ?
C11A C12A C7A 113(2) . . ?
C11A C12A H12C 109.1 . . ?
C11A C12A H12D 109.1 . . ?
H12C C12A H12D 107.8 . . ?
P2A C25A H25A 107.6 . . ?
C26A C25A P2A 110.4(7) . . ?
C26A C25A H25A 107.6 . . ?
C26A C25A C30A 110.7(12) . . ?
C30A C25A P2A 112.7(10) . . ?
C30A C25A H25A 107.6 . . ?
C25A C26A H26C 109.9 . . ?
C25A C26A H26D 109.9 . . ?
C25A C26A C27A 108.9(9) . . ?
H26C C26A H26D 108.3 . . ?
C27A C26A H26C 109.9 . . ?
C27A C26A H26D 109.9 . . ?
C26A C27A H27C 109.8 . . ?
C26A C27A H27D 109.8 . . ?
H27C C27A H27D 108.3 . . ?
C28A C27A C26A 109.2(10) . . ?
C28A C27A H27C 109.8 . . ?
C28A C27A H27D 109.8 . . ?
C27A C28A H28C 109.6 . . ?
C27A C28A H28D 109.6 . . ?
C27A C28A C29A 110.1(13) . . ?
H28C C28A H28D 108.1 . . ?
C29A C28A H28C 109.6 . . ?
C29A C28A H28D 109.6 . . ?
C28A C29A H29C 109.6 . . ?
C28A C29A H29D 109.6 . . ?
C28A C29A C30A 110.4(14) . . ?
H29C C29A H29D 108.1 . . ?
C30A C29A H29C 109.6 . . ?
C30A C29A H29D 109.6 . . ?
C25A C30A H30C 109.9 . . ?
C25A C30A H30D 109.9 . . ?
C29A C30A C25A 109.1(15) . . ?
C29A C30A H30C 109.9 . . ?
C29A C30A H30D 109.9 . . ?
H30C C30A H30D 108.3 . . ?
Rh1A C1B H1D 54.0 . . ?
Rh1A C1B H1E 161.3 . . ?
Rh1A C1B H1F 86.3 . . ?
C2B C1B Rh1A 72.8(6) . . ?
C2B C1B H1D 109.5 . . ?
C2B C1B H1E 109.5 . . ?
C2B C1B H1F 109.5 . . ?
H1D C1B H1E 109.5 . . ?
H1D C1B H1F 109.5 . . ?
H1E C1B H1F 109.5 . . ?
C2B C3B H3D 109.5 . . ?
C2B C3B H3E 109.5 . . ?
C2B C3B H3F 109.5 . . ?
H3D C3B H3E 109.5 . . ?
H3D C3B H3F 109.5 . . ?
H3E C3B H3F 109.5 . . ?
C2B C4B H4D 109.5 . . ?
C2B C4B H4E 109.5 . . ?
C2B C4B H4F 109.5 . . ?
H4D C4B H4E 109.5 . . ?
H4D C4B H4F 109.5 . . ?
H4E C4B H4F 109.5 . . ?
P1A C7B H7B 108.9 . . ?
C8B C7B P1A 110.2(9) . . ?
C8B C7B H7B 108.9 . . ?
C8B C7B C12B 108.4(14) . . ?
C12B C7B P1A 111.5(13) . . ?
C12B C7B H7B 108.9 . . ?
C7B C8B H8BA 108.7 . . ?
C7B C8B H8BB 108.7 . . ?
H8BA C8B H8BB 107.6 . . ?
C9B C8B C7B 114.3(11) . . ?
C9B C8B H8BA 108.7 . . ?
C9B C8B H8BB 108.7 . . ?
C8B C9B H9BA 109.7 . . ?
C8B C9B H9BB 109.7 . . ?
C8B C9B C10B 109.7(15) . . ?
H9BA C9B H9BB 108.2 . . ?
C10B C9B H9BA 109.7 . . ?
C10B C9B H9BB 109.7 . . ?
C9B C10B H10E 110.7 . . ?
C9B C10B H10F 110.7 . . ?
H10E C10B H10F 108.8 . . ?
C11B C10B C9B 105.3(16) . . ?
C11B C10B H10E 110.7 . . ?
C11B C10B H10F 110.7 . . ?
C10B C11B H11E 108.9 . . ?
C10B C11B H11F 108.9 . . ?
C10B C11B C12B 113.2(18) . . ?
H11E C11B H11F 107.7 . . ?
C12B C11B H11E 108.9 . . ?
C12B C11B H11F 108.9 . . ?
C7B C12B H12E 109.7 . . ?
C7B C12B H12F 109.7 . . ?
C11B C12B C7B 109.9(14) . . ?
C11B C12B H12E 109.7 . . ?
C11B C12B H12F 109.7 . . ?
H12E C12B H12F 108.2 . . ?
P2A C25B H25B 109.2 . . ?
C26B C25B P2A 109.1(12) . . ?
C26B C25B H25B 109.2 . . ?
C26B C25B C30B 107.8(18) . . ?
C30B C25B P2A 112.2(17) . . ?
C30B C25B H25B 109.2 . . ?
C25B C26B H26E 109.0 . . ?
C25B C26B H26F 109.0 . . ?
H26E C26B H26F 107.8 . . ?
C27B C26B C25B 113.0(13) . . ?
C27B C26B H26E 109.0 . . ?
C27B C26B H26F 109.0 . . ?
C26B C27B H27E 109.1 . . ?
C26B C27B H27F 109.1 . . ?
H27E C27B H27F 107.8 . . ?
C28B C27B C26B 112.5(18) . . ?
C28B C27B H27E 109.1 . . ?
C28B C27B H27F 109.1 . . ?
C27B C28B H28E 109.7 . . ?
C27B C28B H28F 109.7 . . ?
H28E C28B H28F 108.2 . . ?
C29B C28B C27B 110(2) . . ?
C29B C28B H28E 109.7 . . ?
C29B C28B H28F 109.7 . . ?
C28B C29B H29E 109.3 . . ?
C28B C29B H29F 109.3 . . ?
C28B C29B C30B 111(2) . . ?
H29E C29B H29F 108.0 . . ?
C30B C29B H29E 109.3 . . ?
C30B C29B H29F 109.3 . . ?
C25B C30B H30E 109.0 . . ?
C25B C30B H30F 109.0 . . ?
C29B C30B C25B 113(2) . . ?
C29B C30B H30E 109.0 . . ?
C29B C30B H30F 109.0 . . ?
H30E C30B H30F 107.8 . . ?
C5 P1 Rh1 112.4(2) . . ?
C7 P1 Rh1 115.0(2) . . ?
C7 P1 C5 105.6(3) . . ?
C13 P1 Rh1 110.69(19) . . ?
C13 P1 C5 107.5(3) . . ?
C13 P1 C7 105.1(3) . . ?
C6 P2 Rh1 111.99(19) . . ?
C6 P2 C25 107.4(3) . . ?
C19 P2 Rh1 112.53(19) . . ?
C19 P2 C6 107.1(3) . . ?
C19 P2 C25 103.4(3) . . ?
C25 P2 Rh1 113.87(19) . . ?
Rh1 C2 H2A 40.7 . . ?
Rh1 C2 H2B 39.5 . . ?
C1 C2 Rh1 68.4(6) . . ?
C1 C2 H2A 107.1 . . ?
C3 C2 Rh1 131.5(10) . . ?
C3 C2 H2A 107.1 . . ?
C3 C2 C1 108.6(10) . . ?
C4 C2 Rh1 112.0(10) . . ?
C4 C2 H2A 107.1 . . ?
C4 C2 C1 113.8(10) . . ?
C4 C2 C3 112.7(11) . . ?
C1A C2 Rh1 68.8(11) . . ?
C1A C2 H2B 106.7 . . ?
C3A C2 Rh1 112(2) . . ?
C3A C2 H2B 106.7 . . ?
C3A C2 C1A 113(2) . . ?
C4A C2 Rh1 132(2) . . ?
C4A C2 H2B 106.7 . . ?
C4A C2 C1A 112.5(17) . . ?
C4A C2 C3A 111(2) . . ?
P1 C5 H5B 109.7 . . ?
P1 C5 H5A 109.7 . . ?
H5B C5 H5A 108.2 . . ?
C6 C5 P1 109.7(4) . . ?
C6 C5 H5B 109.7 . . ?
C6 C5 H5A 109.7 . . ?
P2 C6 H6A 109.8 . . ?
P2 C6 H6B 109.8 . . ?
C5 C6 P2 109.5(4) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
P1 C7 H7 107.7 . . ?
C8 C7 P1 111.3(4) . . ?
C8 C7 H7 107.7 . . ?
C12 C7 P1 111.1(4) . . ?
C12 C7 H7 107.7 . . ?
C12 C7 C8 111.0(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.9(5) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.1(6) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 C9 109.8(6) . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C10 C11 C12 110.4(6) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C7 C12 C11 112.8(6) . . ?
C7 C12 H12A 109.0 . . ?
C7 C12 H12B 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
P1 C13 H13 106.4 . . ?
C14 C13 P1 112.0(4) . . ?
C14 C13 H13 106.4 . . ?
C18 C13 P1 114.2(4) . . ?
C18 C13 H13 106.4 . . ?
C18 C13 C14 110.8(5) . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.5(5) . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.1(5) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.1(5) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 112.3(5) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C13 C18 H18A 109.6 . . ?
C13 C18 H18B 109.6 . . ?
C17 C18 C13 110.4(5) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
P2 C19 H19 106.7 . . ?
C20 C19 P2 113.9(4) . . ?
C20 C19 H19 106.7 . . ?
C20 C19 C24 110.2(5) . . ?
C24 C19 P2 112.3(4) . . ?
C24 C19 H19 106.7 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C19 C20 C21 110.5(5) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C20 C21 C22 111.7(5) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.7(5) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 111.7(5) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C19 C24 H24A 109.7 . . ?
C19 C24 H24B 109.7 . . ?
C23 C24 C19 109.9(5) . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
P2 C25 H25 107.8 . . ?
C26 C25 P2 108.9(4) . . ?
C26 C25 H25 107.8 . . ?
C30 C25 P2 114.9(4) . . ?
C30 C25 H25 107.8 . . ?
C30 C25 C26 109.3(5) . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 C27 110.6(6) . . ?
H26B C26 H26A 108.1 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 111.5(6) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.9(6) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C28 C29 C30 111.6(6) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C25 C30 C29 110.1(6) . . ?
C25 C30 H30A 109.6 . . ?
C25 C30 H30B 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C36 115.3(5) . . ?
C32 C31 B1 122.5(5) . . ?
C36 C31 B1 122.0(5) . . ?
C32A C31A B1A 122.1(5) . . ?
C36A C31A C32A 115.4(5) . . ?
C36A C31A B1A 122.3(4) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.3(5) . . ?
C33 C32 H32 118.8 . . ?
C31A C32A H32A 118.9 . . ?
C33A C32A C31A 122.1(5) . . ?
C33A C32A H32A 118.9 . . ?
C32 C33 C34 121.3(5) . . ?
C32 C33 C37 119.7(5) . . ?
C34 C33 C37 119.0(5) . . ?
C32A C33A C37A 120.2(5) . . ?
C34A C33A C32A 121.6(5) . . ?
C34A C33A C37A 118.2(5) . . ?
C33 C34 H34 121.2 . . ?
C33 C34 C35 117.6(5) . . ?
C35 C34 H34 121.2 . . ?
C33A C34A H34A 121.2 . . ?
C33A C34A C35A 117.6(5) . . ?
C35A C34A H34A 121.2 . . ?
C34 C35 C38 117.6(5) . . ?
C36 C35 C34 121.4(5) . . ?
C36 C35 C38 121.0(5) . . ?
C34A C35A C38A 118.3(5) . . ?
C36A C35A C34A 120.4(5) . . ?
C36A C35A C38A 121.2(5) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 C31 122.2(5) . . ?
C35 C36 H36 118.9 . . ?
C31A C36A H36A 118.6 . . ?
C35A C36A C31A 122.8(5) . . ?
C35A C36A H36A 118.6 . . ?
F1 C37 C33 109.4(6) . . ?
F2 C37 C33 111.8(7) . . ?
F2 C37 F1 105.7(7) . . ?
F3 C37 C33 113.1(6) . . ?
F3 C37 F1 106.3(7) . . ?
F3 C37 F2 110.1(8) . . ?
F1AA C37 C33 110.2(7) . . ?
F2AA C37 C33 116.0(8) . . ?
F2AA C37 F1AA 105.4(9) . . ?
F2AA C37 F3AA 107.0(10) . . ?
F3AA C37 C33 114.5(9) . . ?
F3AA C37 F1AA 102.5(9) . . ?
F1A C37A C33A 109.6(7) . . ?
F2A C37A C33A 111.2(8) . . ?
F2A C37A F1A 104.8(8) . . ?
F3A C37A C33A 112.6(7) . . ?
F3A C37A F1A 108.5(9) . . ?
F3A C37A F2A 109.9(9) . . ?
F1B C37A C33A 115.1(6) . . ?
F1B C37A F2B 107.3(7) . . ?
F1B C37A F3B 104.3(7) . . ?
F2B C37A C33A 114.4(7) . . ?
F2B C37A F3B 103.8(7) . . ?
F3B C37A C33A 110.9(6) . . ?
F4 C38 C35 113.0(5) . . ?
F5 C38 F4 105.4(5) . . ?
F5 C38 C35 113.5(5) . . ?
F6 C38 F4 104.1(5) . . ?
F6 C38 F5 107.3(6) . . ?
F6 C38 C35 112.9(5) . . ?
F4A C38A C35A 111.8(5) . . ?
F5A C38A F4A 105.8(5) . . ?
F5A C38A F6A 108.4(6) . . ?
F5A C38A C35A 113.8(5) . . ?
F6A C38A F4A 103.5(5) . . ?
F6A C38A C35A 112.7(5) . . ?
C40 C39 B1 120.8(5) . . ?
C44 C39 C40 115.6(5) . . ?
C44 C39 B1 123.2(5) . . ?
C40A C39A B1A 122.2(5) . . ?
C44A C39A C40A 115.2(5) . . ?
C44A C39A B1A 122.3(5) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.2(5) . . ?
C41 C40 H40 118.9 . . ?
C39A C40A H40A 118.9 . . ?
C41A C40A C39A 122.2(5) . . ?
C41A C40A H40A 118.9 . . ?
C40 C41 C42 120.8(5) . . ?
C40 C41 C45 119.5(5) . . ?
C42 C41 C45 119.7(5) . . ?
C40A C41A C45A 118.5(5) . . ?
C42A C41A C40A 121.6(5) . . ?
C42A C41A C45A 120.0(5) . . ?
C41 C42 H42 121.0 . . ?
C43 C42 C41 118.0(5) . . ?
C43 C42 H42 121.0 . . ?
C41A C42A H42A 121.2 . . ?
C41A C42A C43A 117.5(5) . . ?
C43A C42A H42A 121.2 . . ?
C42 C43 C46 120.2(5) . . ?
C44 C43 C42 119.8(5) . . ?
C44 C43 C46 119.9(5) . . ?
C42A C43A C44A 121.0(5) . . ?
C42A C43A C46A 121.3(5) . . ?
C44A C43A C46A 117.7(5) . . ?
C39 C44 H44 118.3 . . ?
C43 C44 C39 123.4(5) . . ?
C43 C44 H44 118.3 . . ?
C39A C44A H44A 118.8 . . ?
C43A C44A C39A 122.5(5) . . ?
C43A C44A H44A 118.8 . . ?
F7 C45 F9 104.1(5) . . ?
F7 C45 C41 112.8(5) . . ?
F8 C45 F7 105.4(6) . . ?
F8 C45 F9 109.2(6) . . ?
F8 C45 C41 112.4(6) . . ?
F9 C45 C41 112.3(6) . . ?
F7A C45A F8A 104.1(5) . . ?
F7A C45A C41A 112.2(5) . . ?
F8A C45A C41A 112.7(5) . . ?
F9A C45A F7A 106.4(5) . . ?
F9A C45A F8A 107.0(6) . . ?
F9A C45A C41A 113.8(5) . . ?
F10 C46 F11 106.3(7) . . ?
F10 C46 C43 113.2(6) . . ?
F11 C46 C43 111.2(6) . . ?
F12 C46 F10 107.4(6) . . ?
F12 C46 F11 105.9(7) . . ?
F12 C46 C43 112.4(7) . . ?
F10A C46A F11A 106.6(6) . . ?
F10A C46A F12A 106.5(5) . . ?
F10A C46A C43A 112.8(5) . . ?
F11A C46A F12A 105.5(6) . . ?
F11A C46A C43A 112.1(6) . . ?
F12A C46A C43A 112.9(5) . . ?
C48 C47 C52 116.0(5) . . ?
C48 C47 B1 122.1(5) . . ?
C52 C47 B1 121.8(5) . . ?
C48A C47A B1A 121.9(4) . . ?
C52A C47A C48A 115.3(5) . . ?
C52A C47A B1A 122.8(5) . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.8(5) . . ?
C49 C48 H48 119.1 . . ?
C47A C48A H48A 119.0 . . ?
C49A C48A C47A 122.0(5) . . ?
C49A C48A H48A 119.0 . . ?
C48 C49 C53 118.9(5) . . ?
C50 C49 C48 121.4(5) . . ?
C50 C49 C53 119.7(5) . . ?
C48A C49A C53A 119.3(5) . . ?
C50A C49A C48A 120.8(5) . . ?
C50A C49A C53A 119.9(5) . . ?
C49 C50 H50 121.3 . . ?
C49 C50 C51 117.4(5) . . ?
C51 C50 H50 121.3 . . ?
C49A C50A H50A 121.0 . . ?
C51A C50A C49A 118.1(5) . . ?
C51A C50A H50A 121.0 . . ?
C50 C51 C54 119.0(5) . . ?
C52 C51 C50 121.0(5) . . ?
C52 C51 C54 120.0(5) . . ?
C50A C51A C52A 121.4(5) . . ?
C50A C51A C54A 119.4(5) . . ?
C52A C51A C54A 119.2(5) . . ?
C47 C52 H52 118.8 . . ?
C51 C52 C47 122.4(5) . . ?
C51 C52 H52 118.8 . . ?
C47A C52A H52A 118.8 . . ?
C51A C52A C47A 122.4(5) . . ?
C51A C52A H52A 118.8 . . ?
F13 C53 C49 116.6(10) . . ?
F13 C53 F14 103.9(11) . . ?
F13 C53 F15 107.7(15) . . ?
F14 C53 C49 107.3(11) . . ?
F15 C53 C49 114.7(18) . . ?
F15 C53 F14 105.5(14) . . ?
F13B C53 C49 107.7(9) . . ?
F14B C53 C49 117.4(11) . . ?
F14B C53 F13B 107.1(9) . . ?
F14B C53 F15B 108.6(14) . . ?
F15B C53 C49 110.6(13) . . ?
F15B C53 F13B 104.7(12) . . ?
F13A C53A C49A 115.3(6) . . ?
F13A C53A F14A 102.5(7) . . ?
F14A C53A C49A 108.5(6) . . ?
F15A C53A C49A 116.1(10) . . ?
F15A C53A F13A 109.3(9) . . ?
F15A C53A F14A 103.6(10) . . ?
F13C C53A C49A 107.1(7) . . ?
F14C C53A C49A 118.2(9) . . ?
F14C C53A F13C 107.2(9) . . ?
F14C C53A F15C 113.0(14) . . ?
F15C C53A C49A 108.2(13) . . ?
F15C C53A F13C 101.6(11) . . ?
F16 C54 C51 116.0(7) . . ?
F16 C54 F17 104.1(9) . . ?
F17 C54 C51 112.2(7) . . ?
F18 C54 C51 113.8(8) . . ?
F18 C54 F16 105.2(9) . . ?
F18 C54 F17 104.4(8) . . ?
F16B C54 C51 111.1(7) . . ?
F17B C54 C51 112.1(7) . . ?
F17B C54 F16B 105.3(8) . . ?
F17B C54 F18B 110.0(8) . . ?
F18B C54 C51 112.6(7) . . ?
F18B C54 F16B 105.3(8) . . ?
F16A C54A C51A 112.7(5) . . ?
F17A C54A F16A 105.9(6) . . ?
F17A C54A F18A 107.5(6) . . ?
F17A C54A C51A 112.1(5) . . ?
F18A C54A F16A 104.7(6) . . ?
F18A C54A C51A 113.3(5) . . ?
C56 C55 B1 122.3(5) . . ?
C60 C55 C56 115.3(5) . . ?
C60 C55 B1 122.1(5) . . ?
C56A C55A C60A 115.4(5) . . ?
C56A C55A B1A 123.6(5) . . ?
C60A C55A B1A 120.7(5) . . ?
C55 C56 H56 118.9 . . ?
C57 C56 C55 122.2(5) . . ?
C57 C56 H56 118.9 . . ?
C55A C56A H56A 118.7 . . ?
C55A C56A C57A 122.6(5) . . ?
C57A C56A H56A 118.7 . . ?
C56 C57 C58 121.6(6) . . ?
C56 C57 C61 118.4(6) . . ?
C58 C57 C61 120.0(5) . . ?
C56A C57A C61A 119.4(5) . . ?
C58A C57A C56A 120.8(5) . . ?
C58A C57A C61A 119.7(5) . . ?
C57 C58 H58 121.5 . . ?
C59 C58 C57 117.1(5) . . ?
C59 C58 H58 121.5 . . ?
C57A C58A H58A 121.3 . . ?
C59A C58A C57A 117.4(5) . . ?
C59A C58A H58A 121.3 . . ?
C58 C59 C60 121.0(5) . . ?
C58 C59 C62 120.4(5) . . ?
C60 C59 C62 118.5(5) . . ?
C58A C59A C60A 121.6(5) . . ?
C58A C59A C62A 119.2(5) . . ?
C60A C59A C62A 119.2(5) . . ?
C55 C60 H60 118.6 . . ?
C59 C60 C55 122.7(5) . . ?
C59 C60 H60 118.6 . . ?
C55A C60A H60A 118.9 . . ?
C59A C60A C55A 122.2(5) . . ?
C59A C60A H60A 118.9 . . ?
F19 C61 F20 107.8(5) . . ?
F19 C61 F21 106.1(5) . . ?
F19 C61 C57 113.4(5) . . ?
F20 C61 F21 104.8(6) . . ?
F20 C61 C57 112.0(6) . . ?
F21 C61 C57 112.2(5) . . ?
F19A C61A F20A 106.1(6) . . ?
F19A C61A C57A 113.4(5) . . ?
F20A C61A C57A 111.7(6) . . ?
F21A C61A F19A 107.4(6) . . ?
F21A C61A F20A 105.5(6) . . ?
F21A C61A C57A 112.2(6) . . ?
F22 C62 C59 112.0(6) . . ?
F23 C62 F22 104.2(5) . . ?
F23 C62 C59 113.0(5) . . ?
F24 C62 F22 106.1(6) . . ?
F24 C62 F23 107.5(6) . . ?
F24 C62 C59 113.4(6) . . ?
F22A C62A C59A 112.4(5) . . ?
F23A C62A F22A 103.4(6) . . ?
F23A C62A C59A 112.5(5) . . ?
F24A C62A F22A 104.6(5) . . ?
F24A C62A F23A 109.6(6) . . ?
F24A C62A C59A 113.5(6) . . ?
C39 B1 C31 112.8(4) . . ?
C39 B1 C47 111.7(5) . . ?
C39 B1 C55 103.7(4) . . ?
C47 B1 C31 104.7(4) . . ?
C47 B1 C55 112.0(4) . . ?
C55 B1 C31 112.2(5) . . ?
C31A B1A C39A 113.6(4) . . ?
C31A B1A C47A 104.4(4) . . ?
C31A B1A C55A 113.4(4) . . ?
C39A B1A C47A 111.2(4) . . ?
C39A B1A C55A 103.2(4) . . ?
C47A B1A C55A 111.3(4) . . ?
Rh1 C1 H1A 52.0 . . ?
Rh1 C1 H1B 159.4 . . ?
Rh1 C1 H1C 87.5 . . ?
C2 C1 Rh1 74.0(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Rh1 C1A H1AA 61.5 . . ?
Rh1 C1A H1AB 77.1 . . ?
Rh1 C1A H1AC 170.7 . . ?
C2 C1A Rh1 73.4(10) . . ?
C2 C1A H1AA 109.5 . . ?
C2 C1A H1AB 109.5 . . ?
C2 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2 C4A H0AA 109.5 . . ?
C2 C4A H2AA 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
H0AA C4A H2AA 109.5 . . ?
H0AA C4A H4AA 109.5 . . ?
H2AA C4A H4AA 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P1 C5 C6 -28.3(4) . . . . ?
Rh1 P1 C7 C8 59.7(5) . . . . ?
Rh1 P1 C7 C12 -64.6(5) . . . . ?
Rh1 P1 C13 C14 -54.2(5) . . . . ?
Rh1 P1 C13 C18 178.9(4) . . . . ?
Rh1 P2 C6 C5 -29.9(4) . . . . ?
Rh1 P2 C19 C20 -170.1(4) . . . . ?
Rh1 P2 C19 C24 -44.0(5) . . . . ?
Rh1 P2 C25 C26 -40.8(5) . . . . ?
Rh1 P2 C25 C30 82.2(5) . . . . ?
Rh1A P1A C5A C6A -29.2(4) . . . . ?
Rh1A P1A C13A C14A -49.2(5) . . . . ?
Rh1A P1A C13A C18A -175.9(4) . . . . ?
Rh1A P1A C7A C8A -41(2) . . . . ?
Rh1A P1A C7A C12A 85(2) . . . . ?
Rh1A P1A C7B C8B -60.0(16) . . . . ?
Rh1A P1A C7B C12B 60.5(15) . . . . ?
Rh1A P2A C6A C5A -30.0(4) . . . . ?
Rh1A P2A C19A C20A -48.3(5) . . . . ?
Rh1A P2A C19A C24A -175.4(3) . . . . ?
Rh1A P2A C25A C26A -40.9(11) . . . . ?
Rh1A P2A C25A C30A 83.4(12) . . . . ?
Rh1A P2A C25B C26B -67.7(18) . . . . ?
Rh1A P2A C25B C30B 51.7(19) . . . . ?
P1A C5A C6A P2A 35.7(5) . . . . ?
P1A C13A C14A C15A 173.0(4) . . . . ?
P1A C13A C18A C17A -174.8(4) . . . . ?
P1A C7A C8A C9A -176.0(15) . . . . ?
P1A C7A C12A C11A 177.3(17) . . . . ?
P1A C7B C8B C9B 176.3(11) . . . . ?
P1A C7B C12B C11B -173.8(11) . . . . ?
P2A C19A C20A C21A 174.4(5) . . . . ?
P2A C19A C24A C23A -177.6(4) . . . . ?
P2A C25A C26A C27A -174.2(9) . . . . ?
P2A C25A C30A C29A 177.6(11) . . . . ?
P2A C25B C26B C27B 176.3(15) . . . . ?
P2A C25B C30B C29B -176.0(17) . . . . ?
C5A P1A C13A C14A 74.1(5) . . . . ?
C5A P1A C13A C18A -52.6(5) . . . . ?
C5A P1A C7A C8A -166.4(16) . . . . ?
C5A P1A C7A C12A -40(2) . . . . ?
C5A P1A C7B C8B 175.6(13) . . . . ?
C5A P1A C7B C12B -63.9(15) . . . . ?
C6A P2A C19A C20A 74.8(5) . . . . ?
C6A P2A C19A C24A -52.3(5) . . . . ?
C6A P2A C25A C26A -165.5(9) . . . . ?
C6A P2A C25A C30A -41.1(13) . . . . ?
C6A P2A C25B C26B 169.0(15) . . . . ?
C6A P2A C25B C30B -71.7(18) . . . . ?
C13A P1A C5A C6A -152.1(4) . . . . ?
C13A P1A C7A C8A 79(2) . . . . ?
C13A P1A C7A C12A -155(2) . . . . ?
C13A P1A C7B C8B 63.5(15) . . . . ?
C13A P1A C7B C12B -176.1(13) . . . . ?
C13A C14A C15A C16A 55.9(7) . . . . ?
C14A C13A C18A C17A 57.5(6) . . . . ?
C14A C15A C16A C17A -54.2(7) . . . . ?
C15A C16A C17A C18A 53.8(8) . . . . ?
C16A C17A C18A C13A -55.2(7) . . . . ?
C18A C13A C14A C15A -58.1(7) . . . . ?
C19A P2A C6A C5A -153.2(4) . . . . ?
C19A P2A C25A C26A 80.0(10) . . . . ?
C19A P2A C25A C30A -155.7(11) . . . . ?
C19A P2A C25B C26B 58.2(17) . . . . ?
C19A P2A C25B C30B 177.5(16) . . . . ?
C19A C20A C21A C22A 56.6(7) . . . . ?
C20A C19A C24A C23A 55.0(6) . . . . ?
C20A C21A C22A C23A -55.9(7) . . . . ?
C21A C22A C23A C24A 54.3(7) . . . . ?
C22A C23A C24A C19A -53.6(7) . . . . ?
C24A C19A C20A C21A -56.7(7) . . . . ?
C3C C2B C1C Rh1A -107(2) . . . . ?
C4C C2B C1C Rh1A 131.2(18) . . . . ?
C7A P1A C5A C6A 95.3(12) . . . . ?
C7A P1A C13A C14A -169.0(9) . . . . ?
C7A P1A C13A C18A 64.3(9) . . . . ?
C7A C8A C9A C10A -53(2) . . . . ?
C8A C7A C12A C11A -58(3) . . . . ?
C8A C9A C10A C11A 52(3) . . . . ?
C9A C10A C11A C12A -48(4) . . . . ?
C10A C11A C12A C7A 50(3) . . . . ?
C12A C7A C8A C9A 58(2) . . . . ?
C25A P2A C6A C5A 93.9(7) . . . . ?
C25A P2A C19A C20A -168.6(6) . . . . ?
C25A P2A C19A C24A 64.3(6) . . . . ?
C25A C26A C27A C28A -60.8(15) . . . . ?
C26A C25A C30A C29A -58.3(17) . . . . ?
C26A C27A C28A C29A 60.4(17) . . . . ?
C27A C28A C29A C30A -59(2) . . . . ?
C28A C29A C30A C25A 57(2) . . . . ?
C30A C25A C26A C27A 60.4(15) . . . . ?
C3B C2B C1B Rh1A -128.9(16) . . . . ?
C4B C2B C1B Rh1A 105.6(15) . . . . ?
C7B P1A C5A C6A 97.6(8) . . . . ?
C7B P1A C13A C14A -175.5(7) . . . . ?
C7B P1A C13A C18A 57.8(7) . . . . ?
C7B C8B C9B C10B -59.3(19) . . . . ?
C8B C7B C12B C11B -52.3(19) . . . . ?
C8B C9B C10B C11B 60(2) . . . . ?
C9B C10B C11B C12B -63(2) . . . . ?
C10B C11B C12B C7B 61(2) . . . . ?
C12B C7B C8B C9B 54(2) . . . . ?
C25B P2A C6A C5A 98.5(9) . . . . ?
C25B P2A C19A C20A -178.9(8) . . . . ?
C25B P2A C19A C24A 54.0(8) . . . . ?
C25B C26B C27B C28B -55(3) . . . . ?
C26B C25B C30B C29B -56(3) . . . . ?
C26B C27B C28B C29B 54(3) . . . . ?
C27B C28B C29B C30B -55(3) . . . . ?
C28B C29B C30B C25B 58(3) . . . . ?
C30B C25B C26B C27B 54(3) . . . . ?
P1 C5 C6 P2 35.1(5) . . . . ?
P1 C7 C8 C9 -177.4(5) . . . . ?
P1 C7 C12 C11 177.6(5) . . . . ?
P1 C13 C14 C15 173.8(4) . . . . ?
P1 C13 C18 C17 -176.7(4) . . . . ?
P2 C19 C20 C21 -174.7(4) . . . . ?
P2 C19 C24 C23 173.2(4) . . . . ?
P2 C25 C26 C27 -175.7(5) . . . . ?
P2 C25 C30 C29 179.1(5) . . . . ?
C5 P1 C7 C8 -64.8(5) . . . . ?
C5 P1 C7 C12 170.9(5) . . . . ?
C5 P1 C13 C14 69.0(5) . . . . ?
C5 P1 C13 C18 -58.0(5) . . . . ?
C6 P2 C19 C20 -46.6(5) . . . . ?
C6 P2 C19 C24 79.5(5) . . . . ?
C6 P2 C25 C26 -165.4(4) . . . . ?
C6 P2 C25 C30 -42.4(5) . . . . ?
C7 P1 C5 C6 97.9(4) . . . . ?
C7 P1 C13 C14 -178.9(4) . . . . ?
C7 P1 C13 C18 54.1(5) . . . . ?
C7 C8 C9 C10 56.8(8) . . . . ?
C8 C7 C12 C11 53.1(8) . . . . ?
C8 C9 C10 C11 -59.3(8) . . . . ?
C9 C10 C11 C12 57.9(9) . . . . ?
C10 C11 C12 C7 -55.8(9) . . . . ?
C12 C7 C8 C9 -53.0(8) . . . . ?
C13 P1 C5 C6 -150.4(4) . . . . ?
C13 P1 C7 C8 -178.3(4) . . . . ?
C13 P1 C7 C12 57.4(5) . . . . ?
C13 C14 C15 C16 57.5(7) . . . . ?
C14 C13 C18 C17 55.7(6) . . . . ?
C14 C15 C16 C17 -55.8(7) . . . . ?
C15 C16 C17 C18 54.8(7) . . . . ?
C16 C17 C18 C13 -54.6(7) . . . . ?
C18 C13 C14 C15 -57.4(7) . . . . ?
C19 P2 C6 C5 -153.7(4) . . . . ?
C19 P2 C25 C26 81.6(5) . . . . ?
C19 P2 C25 C30 -155.4(5) . . . . ?
C19 C20 C21 C22 -56.2(7) . . . . ?
C20 C19 C24 C23 -58.7(7) . . . . ?
C20 C21 C22 C23 54.2(8) . . . . ?
C21 C22 C23 C24 -55.2(8) . . . . ?
C22 C23 C24 C19 57.5(7) . . . . ?
C24 C19 C20 C21 58.1(7) . . . . ?
C25 P2 C6 C5 95.8(4) . . . . ?
C25 P2 C19 C20 66.6(5) . . . . ?
C25 P2 C19 C24 -167.3(4) . . . . ?
C25 C26 C27 C28 -56.9(9) . . . . ?
C26 C25 C30 C29 -58.2(7) . . . . ?
C26 C27 C28 C29 55.2(9) . . . . ?
C27 C28 C29 C30 -55.6(8) . . . . ?
C28 C29 C30 C25 57.6(8) . . . . ?
C30 C25 C26 C27 58.1(8) . . . . ?
C31 C32 C33 C34 1.1(9) . . . . ?
C31 C32 C33 C37 178.4(5) . . . . ?
C31A C32A C33A C34A 1.0(8) . . . . ?
C31A C32A C33A C37A 179.3(5) . . . . ?
C32 C31 C36 C35 0.6(8) . . . . ?
C32 C31 B1 C39 -148.8(5) . . . . ?
C32 C31 B1 C47 89.5(6) . . . . ?
C32 C31 B1 C55 -32.2(7) . . . . ?
C32 C33 C34 C35 0.7(9) . . . . ?
C32 C33 C37 F1 44.5(9) . . . . ?
C32 C33 C37 F2 161.2(8) . . . . ?
C32 C33 C37 F3 -73.8(10) . . . . ?
C32 C33 C37 F1AA -106.1(10) . . . . ?
C32 C33 C37 F2AA 13.6(12) . . . . ?
C32 C33 C37 F3AA 139.0(10) . . . . ?
C32A C31A C36A C35A 2.4(8) . . . . ?
C32A C31A B1A C39A -151.2(5) . . . . ?
C32A C31A B1A C47A 87.5(6) . . . . ?
C32A C31A B1A C55A -33.8(7) . . . . ?
C32A C33A C34A C35A 1.3(8) . . . . ?
C32A C33A C37A F1A 42.3(10) . . . . ?
C32A C33A C37A F2A 157.7(9) . . . . ?
C32A C33A C37A F3A -78.5(11) . . . . ?
C32A C33A C37A F1B 7.7(10) . . . . ?
C32A C33A C37A F2B 132.6(8) . . . . ?
C32A C33A C37A F3B -110.4(8) . . . . ?
C33 C34 C35 C36 -1.9(9) . . . . ?
C33 C34 C35 C38 176.1(5) . . . . ?
C33A C34A C35A C36A -1.6(8) . . . . ?
C33A C34A C35A C38A 175.6(5) . . . . ?
C34 C33 C37 F1 -138.2(8) . . . . ?
C34 C33 C37 F2 -21.4(10) . . . . ?
C34 C33 C37 F3 103.6(9) . . . . ?
C34 C33 C37 F1AA 71.3(11) . . . . ?
C34 C33 C37 F2AA -169.1(11) . . . . ?
C34 C33 C37 F3AA -43.6(11) . . . . ?
C34 C35 C36 C31 1.2(9) . . . . ?
C34 C35 C38 F4 43.9(8) . . . . ?
C34 C35 C38 F5 163.8(5) . . . . ?
C34 C35 C38 F6 -73.9(7) . . . . ?
C34A C33A C37A F1A -139.3(9) . . . . ?
C34A C33A C37A F2A -23.9(10) . . . . ?
C34A C33A C37A F3A 99.9(11) . . . . ?
C34A C33A C37A F1B -173.9(8) . . . . ?
C34A C33A C37A F2B -48.9(10) . . . . ?
C34A C33A C37A F3B 68.0(9) . . . . ?
C34A C35A C36A C31A -0.3(8) . . . . ?
C34A C35A C38A F4A 42.0(7) . . . . ?
C34A C35A C38A F5A 161.9(6) . . . . ?
C34A C35A C38A F6A -74.1(7) . . . . ?
C36 C31 C32 C33 -1.8(8) . . . . ?
C36 C31 B1 C39 36.4(7) . . . . ?
C36 C31 B1 C47 -85.3(6) . . . . ?
C36 C31 B1 C55 153.1(5) . . . . ?
C36 C35 C38 F4 -138.1(6) . . . . ?
C36 C35 C38 F5 -18.2(8) . . . . ?
C36 C35 C38 F6 104.1(7) . . . . ?
C36A C31A C32A C33A -2.7(8) . . . . ?
C36A C31A B1A C39A 34.3(7) . . . . ?
C36A C31A B1A C47A -87.0(6) . . . . ?
C36A C31A B1A C55A 151.7(5) . . . . ?
C36A C35A C38A F4A -140.7(5) . . . . ?
C36A C35A C38A F5A -20.8(8) . . . . ?
C36A C35A C38A F6A 103.2(7) . . . . ?
C37 C33 C34 C35 -176.6(5) . . . . ?
C37A C33A C34A C35A -177.1(5) . . . . ?
C38 C35 C36 C31 -176.7(5) . . . . ?
C38A C35A C36A C31A -177.5(5) . . . . ?
C39 C40 C41 C42 1.3(9) . . . . ?
C39 C40 C41 C45 180.0(5) . . . . ?
C39A C40A C41A C42A -0.5(9) . . . . ?
C39A C40A C41A C45A 177.8(5) . . . . ?
C40 C39 C44 C43 -1.6(8) . . . . ?
C40 C39 B1 C31 40.1(7) . . . . ?
C40 C39 B1 C47 157.7(5) . . . . ?
C40 C39 B1 C55 -81.5(6) . . . . ?
C40 C41 C42 C43 -1.3(9) . . . . ?
C40 C41 C45 F7 38.2(8) . . . . ?
C40 C41 C45 F8 -80.9(8) . . . . ?
C40 C41 C45 F9 155.5(6) . . . . ?
C40A C39A C44A C43A -1.8(8) . . . . ?
C40A C39A B1A C31A 35.9(7) . . . . ?
C40A C39A B1A C47A 153.3(5) . . . . ?
C40A C39A B1A C55A -87.3(6) . . . . ?
C40A C41A C42A C43A 0.2(9) . . . . ?
C40A C41A C45A F7A 59.1(7) . . . . ?
C40A C41A C45A F8A -58.0(7) . . . . ?
C40A C41A C45A F9A 180.0(6) . . . . ?
C41 C42 C43 C44 -0.1(9) . . . . ?
C41 C42 C43 C46 179.1(6) . . . . ?
C41A C42A C43A C44A -0.7(9) . . . . ?
C41A C42A C43A C46A 179.1(6) . . . . ?
C42 C41 C45 F7 -143.1(6) . . . . ?
C42 C41 C45 F8 97.8(7) . . . . ?
C42 C41 C45 F9 -25.8(8) . . . . ?
C42 C43 C44 C39 1.6(9) . . . . ?
C42 C43 C46 F10 -7.2(10) . . . . ?
C42 C43 C46 F11 -126.7(7) . . . . ?
C42 C43 C46 F12 114.7(7) . . . . ?
C42A C41A C45A F7A -122.7(6) . . . . ?
C42A C41A C45A F8A 120.3(6) . . . . ?
C42A C41A C45A F9A -1.7(9) . . . . ?
C42A C43A C44A C39A 1.6(9) . . . . ?
C42A C43A C46A F10A 3.2(9) . . . . ?
C42A C43A C46A F11A -117.1(7) . . . . ?
C42A C43A C46A F12A 123.9(6) . . . . ?
C44 C39 C40 C41 0.1(8) . . . . ?
C44 C39 B1 C31 -146.9(5) . . . . ?
C44 C39 B1 C47 -29.3(7) . . . . ?
C44 C39 B1 C55 91.5(6) . . . . ?
C44 C43 C46 F10 172.0(6) . . . . ?
C44 C43 C46 F11 52.4(9) . . . . ?
C44 C43 C46 F12 -66.1(9) . . . . ?
C44A C39A C40A C41A 1.3(8) . . . . ?
C44A C39A B1A C31A -151.0(5) . . . . ?
C44A C39A B1A C47A -33.6(7) . . . . ?
C44A C39A B1A C55A 85.8(6) . . . . ?
C44A C43A C46A F10A -176.9(6) . . . . ?
C44A C43A C46A F11A 62.8(7) . . . . ?
C44A C43A C46A F12A -56.2(8) . . . . ?
C45 C41 C42 C43 -180.0(6) . . . . ?
C45A C41A C42A C43A -178.0(6) . . . . ?
C46 C43 C44 C39 -177.6(6) . . . . ?
C46A C43A C44A C39A -178.3(5) . . . . ?
C47 C48 C49 C50 -1.7(9) . . . . ?
C47 C48 C49 C53 177.8(5) . . . . ?
C47A C48A C49A C50A -0.2(9) . . . . ?
C47A C48A C49A C53A 179.4(5) . . . . ?
C48 C47 C52 C51 -2.7(9) . . . . ?
C48 C47 B1 C31 -90.9(6) . . . . ?
C48 C47 B1 C39 146.7(5) . . . . ?
C48 C47 B1 C55 30.9(7) . . . . ?
C48 C49 C50 C51 -1.0(9) . . . . ?
C48 C49 C53 F13 -26(2) . . . . ?
C48 C49 C53 F14 90.4(13) . . . . ?
C48 C49 C53 F15 -152.7(16) . . . . ?
C48 C49 C53 F13B -50.4(12) . . . . ?
C48 C49 C53 F14B 70.4(18) . . . . ?
C48 C49 C53 F15B -164.3(14) . . . . ?
C48A C47A C52A C51A -1.8(8) . . . . ?
C48A C47A B1A C31A -88.6(6) . . . . ?
C48A C47A B1A C39A 148.5(5) . . . . ?
C48A C47A B1A C55A 34.0(7) . . . . ?
C48A C49A C50A C51A -1.8(9) . . . . ?
C48A C49A C53A F13A -23.3(10) . . . . ?
C48A C49A C53A F14A 91.0(8) . . . . ?
C48A C49A C53A F15A -152.9(10) . . . . ?
C48A C49A C53A F13C -53.6(11) . . . . ?
C48A C49A C53A F14C 67.4(12) . . . . ?
C48A C49A C53A F15C -162.5(12) . . . . ?
C49 C50 C51 C52 1.7(9) . . . . ?
C49 C50 C51 C54 -177.3(6) . . . . ?
C49A C50A C51A C52A 1.9(9) . . . . ?
C49A C50A C51A C54A -176.4(5) . . . . ?
C50 C49 C53 F13 154(2) . . . . ?
C50 C49 C53 F14 -90.1(14) . . . . ?
C50 C49 C53 F15 26.8(17) . . . . ?
C50 C49 C53 F13B 129.0(12) . . . . ?
C50 C49 C53 F14B -110.1(18) . . . . ?
C50 C49 C53 F15B 15.2(16) . . . . ?
C50 C51 C52 C47 0.1(10) . . . . ?
C50 C51 C54 F16 -171.4(10) . . . . ?
C50 C51 C54 F17 69.2(10) . . . . ?
C50 C51 C54 F18 -49.1(11) . . . . ?
C50 C51 C54 F16B -138.6(8) . . . . ?
C50 C51 C54 F17B 104.0(10) . . . . ?
C50 C51 C54 F18B -20.7(11) . . . . ?
C50A C49A C53A F13A 156.4(9) . . . . ?
C50A C49A C53A F14A -89.4(8) . . . . ?
C50A C49A C53A F15A 26.7(12) . . . . ?
C50A C49A C53A F13C 126.0(10) . . . . ?
C50A C49A C53A F14C -112.9(12) . . . . ?
C50A C49A C53A F15C 17.2(14) . . . . ?
C50A C51A C52A C47A -0.1(9) . . . . ?
C50A C51A C54A F16A -141.7(6) . . . . ?
C50A C51A C54A F17A 99.0(7) . . . . ?
C50A C51A C54A F18A -23.0(9) . . . . ?
C52 C47 C48 C49 3.5(8) . . . . ?
C52 C47 B1 C31 85.6(6) . . . . ?
C52 C47 B1 C39 -36.8(7) . . . . ?
C52 C47 B1 C55 -152.6(5) . . . . ?
C52 C51 C54 F16 9.5(12) . . . . ?
C52 C51 C54 F17 -109.9(10) . . . . ?
C52 C51 C54 F18 131.8(10) . . . . ?
C52 C51 C54 F16B 42.4(10) . . . . ?
C52 C51 C54 F17B -75.1(10) . . . . ?
C52 C51 C54 F18B 160.2(9) . . . . ?
C52A C47A C48A C49A 2.0(8) . . . . ?
C52A C47A B1A C31A 88.3(6) . . . . ?
C52A C47A B1A C39A -34.6(7) . . . . ?
C52A C47A B1A C55A -149.0(5) . . . . ?
C52A C51A C54A F16A 40.0(8) . . . . ?
C52A C51A C54A F17A -79.4(8) . . . . ?
C52A C51A C54A F18A 158.6(6) . . . . ?
C53 C49 C50 C51 179.5(6) . . . . ?
C53A C49A C50A C51A 178.6(5) . . . . ?
C54 C51 C52 C47 179.2(6) . . . . ?
C54A C51A C52A C47A 178.2(5) . . . . ?
C55 C56 C57 C58 -0.8(9) . . . . ?
C55 C56 C57 C61 -178.3(5) . . . . ?
C55A C56A C57A C58A 0.9(9) . . . . ?
C55A C56A C57A C61A -176.9(6) . . . . ?
C56 C55 C60 C59 1.9(8) . . . . ?
C56 C55 B1 C31 -33.8(7) . . . . ?
C56 C55 B1 C39 88.2(6) . . . . ?
C56 C55 B1 C47 -151.2(5) . . . . ?
C56 C57 C58 C59 1.7(9) . . . . ?
C56 C57 C61 F19 -173.8(5) . . . . ?
C56 C57 C61 F20 63.9(7) . . . . ?
C56 C57 C61 F21 -53.6(8) . . . . ?
C56A C55A C60A C59A 0.4(8) . . . . ?
C56A C55A B1A C31A -29.6(7) . . . . ?
C56A C55A B1A C39A 93.8(6) . . . . ?
C56A C55A B1A C47A -146.9(5) . . . . ?
C56A C57A C58A C59A 0.4(9) . . . . ?
C56A C57A C61A F19A 175.6(6) . . . . ?
C56A C57A C61A F20A -64.6(8) . . . . ?
C56A C57A C61A F21A 53.7(8) . . . . ?
C57 C58 C59 C60 -0.7(9) . . . . ?
C57 C58 C59 C62 -178.1(6) . . . . ?
C57A C58A C59A C60A -1.4(9) . . . . ?
C57A C58A C59A C62A -179.6(6) . . . . ?
C58 C57 C61 F19 8.6(9) . . . . ?
C58 C57 C61 F20 -113.7(6) . . . . ?
C58 C57 C61 F21 128.8(6) . . . . ?
C58 C59 C60 C55 -1.1(9) . . . . ?
C58 C59 C62 F22 -124.3(6) . . . . ?
C58 C59 C62 F23 118.4(6) . . . . ?
C58 C59 C62 F24 -4.2(9) . . . . ?
C58A C57A C61A F19A -2.3(9) . . . . ?
C58A C57A C61A F20A 117.5(6) . . . . ?
C58A C57A C61A F21A -124.2(6) . . . . ?
C58A C59A C60A C55A 1.0(9) . . . . ?
C58A C59A C62A F22A -144.1(6) . . . . ?
C58A C59A C62A F23A 99.6(7) . . . . ?
C58A C59A C62A F24A -25.6(8) . . . . ?
C60 C55 C56 C57 -1.0(8) . . . . ?
C60 C55 B1 C31 152.5(5) . . . . ?
C60 C55 B1 C39 -85.4(6) . . . . ?
C60 C55 B1 C47 35.1(7) . . . . ?
C60 C59 C62 F22 58.2(8) . . . . ?
C60 C59 C62 F23 -59.1(8) . . . . ?
C60 C59 C62 F24 178.3(6) . . . . ?
C60A C55A C56A C57A -1.3(8) . . . . ?
C60A C55A B1A C31A 156.7(5) . . . . ?
C60A C55A B1A C39A -80.0(6) . . . . ?
C60A C55A B1A C47A 39.3(6) . . . . ?
C60A C59A C62A F22A 37.6(8) . . . . ?
C60A C59A C62A F23A -78.6(7) . . . . ?
C60A C59A C62A F24A 156.1(6) . . . . ?
C61 C57 C58 C59 179.1(6) . . . . ?
C61A C57A C58A C59A 178.3(6) . . . . ?
C62 C59 C60 C55 176.4(6) . . . . ?
C62A C59A C60A C55A 179.2(5) . . . . ?
B1 C31 C32 C33 -176.9(5) . . . . ?
B1 C31 C36 C35 175.8(5) . . . . ?
B1 C39 C40 C41 173.7(5) . . . . ?
B1 C39 C44 C43 -174.9(5) . . . . ?
B1 C47 C48 C49 -179.8(5) . . . . ?
B1 C47 C52 C51 -179.5(5) . . . . ?
B1 C55 C56 C57 -175.0(5) . . . . ?
B1 C55 C60 C59 176.0(5) . . . . ?
B1A C31A C32A C33A -177.6(5) . . . . ?
B1A C31A C36A C35A 177.3(5) . . . . ?
B1A C39A C40A C41A 174.8(5) . . . . ?
B1A C39A C44A C43A -175.4(5) . . . . ?
B1A C47A C48A C49A 179.1(5) . . . . ?
B1A C47A C52A C51A -179.0(5) . . . . ?
B1A C55A C56A C57A -175.3(5) . . . . ?
B1A C55A C60A C59A 174.6(5) . . . . ?
C3 C2 C1 Rh1 -128.2(11) . . . . ?
C4 C2 C1 Rh1 105.4(12) . . . . ?
C3A C2 C1A Rh1 -106(2) . . . . ?
C4A C2 C1A Rh1 128(2) . . . . ?
_shelx_res_file
;
TITL 088amm17.res in P2(1)/n
088amm17.res
created by SHELXL-2018/1 at 17:38:38 on 15-Jan-2019
CELL 1.54184 19.1238 34.6204 19.5735 90 90.624 90
ZERR 8 0.0003 0.0005 0.0003 0 0.002 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H B F P Rh
UNIT 496 560 8 192 16 8
SADI P2A C25B P2A C25A
SADI C25B C26B C25A C26A C26B C27B C26A C27A C27B C28B C27A C28A C29B C28B =
C29A C28A C29A C30A C29B C30B C30B C25B C30A C25A
SADI 0.04 C26B C30B C30B C28B
SADI 0.04 C25B C29A C29A C27B
SADI 0.04 C26A C30A C30A C28A
SADI 0.04 C25A C29A C29A C27A
SADI C1C C2B C1B C2B
SADI C3C C2B C3B C2B
SADI P1A C7B P1A C7A
SADI C8B C7B C8A C7A C9A C8A C9B C8B C10B C9B C10A C9A C11A C10A C11B C10B =
C12A C11A C12B C11B C12A C7A C12B C7B
SADI 0.04 C7B C11B C11B C9B
SADI 0.04 C12B C8B C8B C10B
SADI 0.04 C7A C11A C11A C9A
SADI 0.04 C8A C12B C12B C10A
SADI C4B C2B C4C C2B
SADI 0.04 F1 F2 F1 F3 F2 F3 F3AA F1AA F3AA F2AA F1AA F2AA
SADI C37 F1 C37 F2 C37 F3 C37 F3AA C37 F1AA C37 F2AA
SADI 0.04 F17 F18 F17 F16 F17B F18B F17B F16B F18B F16B F18 F16
SADI C54 F17 C54 F17B C54 F18B C54 F18 C54 F16B C54 F16
SADI 0.04 F13 F14 F13 F15 F14 F15 F13B F14B F13B F15B F14B F15B
SADI C53 F13 C53 F14 C53 F15 C53 F13B C53 F14B C53 F15B
SADI 0.04 F1A F2A F1A F3A F2A F3A F2B F1B F2B F3B F1B F3B
SADI C37A F1A C37A F2A C37A F3A C37A F2B C37A F1B C37A F3B
SADI 0.04 F13A F14A F13A F15A F14A F15A F13C F15C F13C F14C F15C F14C
SADI C53A F13A C53A F14A C53A F15A C53A F13C C53A F15C C53A F14C
SADI C2 C1A C1 C2
SADI C4 C2 C4A C2
SADI C3A C2 C3 C2
SIMU C25A > C30A C25B > C30B
SIMU C7A > C12A C7B > C12B
SIMU C2B C1C C3C C4C C1B > C4B
SIMU 0.01 0.01 2 C37 F1 F2 F3 F1AA F2AA F3AA
SIMU 0.01 0.01 2 C54 F16 F17 F18 F16B > F18B
SIMU C53 F13 F14 F15 F13B F14B F15B
SIMU 0.01 0.01 2 C37A F1A F2A F3A F1B F2B F3B
SIMU 0.01 0.01 2 C53A F13A F14A F15A F13C F14C F15C
SIMU C2 C1 C3 C4 C1A > C4A
RIGU C25A > C30A C25B > C30B
RIGU C7A > C12A C7B > C12B
RIGU C2B C1C C3C C4C C1B > C4B
RIGU C37 F1 F2 F3 F1AA F2AA F3AA
RIGU C54 F16 F17 F18 F16B > F18B
RIGU C53 F13 F14 F15 F13B F14B F15B
RIGU C37A F1A F2A F3A F1B F2B F3B
RIGU C53A F13A F14A F15A F13C F14C F15C
RIGU C2 C1 C3 C4 C1A > C4A
ISOR 0.01 0.01 C25A C30A C29A C28A C27A C26A C26B C27B C25B C30B C29B C28B
ISOR 0.01 0.014 C1C C1B
ISOR 0.01 0.01 C7A C12A C11A C10A C8A C9A C7B C8B C9B C10B C11B C12B
ISOR 0.01 0.02 F13 F13B F14B F14 F15 F15B
ISOR 0.01 0.02 F15C
L.S. 12
PLAN 20
SIZE 0.16 0.14 0.12
TEMP -173
BIND C2B Rh1A
BIND Rh1 H1A
BIND Rh1 H1AA
BIND Rh1 H2A
BIND Rh1 H2B
BIND C1C Rh1A
BIND C1B Rh1A
BIND Rh1A H1AD
BIND Rh1A H1D
BIND Rh1A H2C
BIND Rh1A H2D
BOND $H
conf
LIST 4
fmap 2
acta
SHEL 10 0.82
OMIT 12 0 16
OMIT 10 0 16
OMIT -5 4 17
REM
REM
REM
WGHT 0.115700 92.261955
FVAR 0.07611 0.59408 0.44259 0.41545 0.67404 0.46462 0.57930
FVAR 0.48394 0.43037 0.60334
RH1 6 0.228078 0.271804 -0.208270 11.00000 0.01840 0.02705 =
0.01410 -0.00282 -0.00300 0.00035
RH1A 6 0.747101 0.522689 0.750601 11.00000 0.02690 0.02651 =
0.01795 0.00018 -0.00961 -0.00229
P1A 5 0.731748 0.474873 0.821667 11.00000 0.01102 0.02943 =
0.01177 -0.00079 -0.00249 0.00051
P2A 5 0.767392 0.477733 0.674742 11.00000 0.01071 0.03418 =
0.01313 -0.00013 -0.00377 -0.00097
C2B 1 0.749427 0.590779 0.718966 11.00000 0.06232 0.03632 =
0.04866 0.00423 -0.00350 -0.00486
PART 1
AFIX 13
H2D 2 0.754105 0.564746 0.697357 31.00000 -1.20000
AFIX 13
PART 0
PART 2
H2C 2 0.760664 0.564948 0.699031 -31.00000 -1.20000
AFIX 0
PART 0
C5A 1 0.756662 0.427948 0.784569 11.00000 0.01532 0.03421 =
0.02243 -0.00322 -0.00141 0.00152
AFIX 23
H5AA 2 0.806323 0.422381 0.795458 11.00000 -1.20000
H5AB 2 0.727734 0.407154 0.804430 11.00000 -1.20000
AFIX 0
C6A 1 0.745806 0.429100 0.707018 11.00000 0.01749 0.03370 =
0.02122 -0.00265 -0.00546 -0.00118
AFIX 23
H6AA 2 0.696561 0.422822 0.695526 11.00000 -1.20000
H6AB 2 0.776149 0.409637 0.685108 11.00000 -1.20000
AFIX 0
C13A 1 0.783988 0.481036 0.900331 11.00000 0.01493 0.03337 =
0.01224 -0.00130 -0.00085 -0.00165
AFIX 13
H13A 2 0.764183 0.503954 0.924465 11.00000 -1.20000
AFIX 0
C14A 1 0.860780 0.490817 0.885370 11.00000 0.01254 0.04829 =
0.01854 0.00277 0.00004 -0.00611
AFIX 23
H14C 2 0.883335 0.468489 0.862963 11.00000 -1.20000
H14D 2 0.862773 0.513072 0.853690 11.00000 -1.20000
AFIX 0
C15A 1 0.900512 0.500677 0.951561 11.00000 0.01432 0.05804 =
0.02271 -0.00120 -0.00571 -0.00881
AFIX 23
H15C 2 0.950354 0.505380 0.941236 11.00000 -1.20000
H15D 2 0.881027 0.524609 0.971455 11.00000 -1.20000
AFIX 0
C16A 1 0.894810 0.467765 1.003272 11.00000 0.01591 0.05958 =
0.01751 0.00115 -0.00680 -0.00069
AFIX 23
H16C 2 0.920239 0.444970 0.985780 11.00000 -1.20000
H16D 2 0.917604 0.475744 1.046678 11.00000 -1.20000
AFIX 0
C17A 1 0.819580 0.456434 1.017271 11.00000 0.02116 0.05495 =
0.01055 0.00184 -0.00073 -0.00371
AFIX 23
H17C 2 0.795814 0.477865 1.041146 11.00000 -1.20000
H17D 2 0.818968 0.433531 1.047544 11.00000 -1.20000
AFIX 0
C18A 1 0.779770 0.447144 0.950424 11.00000 0.01750 0.04412 =
0.01257 0.00393 -0.00226 -0.00572
AFIX 23
H18C 2 0.800099 0.423796 0.929233 11.00000 -1.20000
H18D 2 0.730168 0.441670 0.960672 11.00000 -1.20000
AFIX 0
C19A 1 0.715849 0.485028 0.595554 11.00000 0.01348 0.03659 =
0.01388 -0.00044 0.00139 -0.00125
AFIX 13
H19A 2 0.734366 0.509025 0.573812 11.00000 -1.20000
AFIX 0
C20A 1 0.638393 0.492841 0.610825 11.00000 0.01815 0.05076 =
0.01770 -0.00258 0.00329 0.00538
AFIX 23
H20C 2 0.617418 0.469707 0.632141 11.00000 -1.20000
H20D 2 0.634676 0.514580 0.643445 11.00000 -1.20000
AFIX 0
C21A 1 0.598457 0.502713 0.544936 11.00000 0.01538 0.06146 =
0.02123 -0.00015 -0.00162 0.00839
AFIX 23
H21C 2 0.548360 0.506506 0.555254 11.00000 -1.20000
H21D 2 0.616732 0.527164 0.525917 11.00000 -1.20000
AFIX 0
C22A 1 0.605909 0.470703 0.492381 11.00000 0.01258 0.06045 =
0.01370 -0.00269 -0.00149 0.00012
AFIX 23
H22C 2 0.582913 0.447052 0.509561 11.00000 -1.20000
H22D 2 0.581688 0.478479 0.449590 11.00000 -1.20000
AFIX 0
C23A 1 0.681459 0.461802 0.477118 11.00000 0.01898 0.04903 =
0.01169 -0.00201 -0.00469 -0.00027
AFIX 23
H23C 2 0.702761 0.484246 0.453909 11.00000 -1.20000
H23D 2 0.683674 0.439442 0.445688 11.00000 -1.20000
AFIX 0
C24A 1 0.723621 0.452601 0.542615 11.00000 0.01530 0.03993 =
0.01557 -0.00426 -0.00521 0.00214
AFIX 23
H24C 2 0.706890 0.427974 0.562275 11.00000 -1.20000
H24D 2 0.773608 0.449456 0.531217 11.00000 -1.20000
AFIX 0
PART 1
C1C 1 0.713531 0.585956 0.788700 31.00000 0.04734 0.03005 =
0.04354 -0.00727 -0.00098 0.00090
AFIX 137
H1AD 2 0.742103 0.569191 0.818130 31.00000 -1.50000
H1AE 2 0.667270 0.574314 0.781869 31.00000 -1.50000
H1AF 2 0.708428 0.611302 0.810377 31.00000 -1.50000
AFIX 0
C3C 1 0.821021 0.607818 0.728118 31.00000 0.08947 0.07536 =
0.06956 0.00015 0.00579 -0.04135
AFIX 137
H3AD 2 0.840696 0.599671 0.772255 31.00000 -1.50000
H3AE 2 0.817860 0.636061 0.726800 31.00000 -1.50000
H3AF 2 0.851289 0.598854 0.691278 31.00000 -1.50000
AFIX 0
C4C 1 0.704401 0.616183 0.672394 31.00000 0.10307 0.05698 =
0.08974 0.03928 0.00574 0.01249
AFIX 137
H4AD 2 0.665728 0.600866 0.653401 31.00000 -1.50000
H4AE 2 0.732972 0.626195 0.635094 31.00000 -1.50000
H4AF 2 0.685590 0.637802 0.698781 31.00000 -1.50000
AFIX 0
C7A 1 0.640813 0.473374 0.851748 41.00000 0.01419 0.03526 =
0.01883 -0.00136 -0.00495 -0.00277
AFIX 13
H7A 2 0.641000 0.459143 0.896209 41.00000 -1.20000
AFIX 0
C8A 1 0.615733 0.514450 0.866031 41.00000 0.02294 0.03657 =
0.03265 -0.00370 -0.00194 0.00152
AFIX 23
H8AA 2 0.614875 0.529695 0.823240 41.00000 -1.20000
H8AB 2 0.647768 0.527287 0.898978 41.00000 -1.20000
AFIX 0
C9A 1 0.542240 0.511946 0.895606 41.00000 0.02177 0.04525 =
0.03236 0.00089 -0.00318 0.00560
AFIX 23
H9AA 2 0.523308 0.538366 0.901105 41.00000 -1.20000
H9AB 2 0.544950 0.499888 0.941420 41.00000 -1.20000
AFIX 0
C10A 1 0.491936 0.488255 0.849846 41.00000 0.01786 0.04240 =
0.03631 0.01166 -0.00442 0.00105
AFIX 23
H10C 2 0.447154 0.485305 0.874206 41.00000 -1.20000
H10D 2 0.482181 0.503335 0.807840 41.00000 -1.20000
AFIX 0
C11A 1 0.516938 0.448326 0.828889 41.00000 0.01967 0.03457 =
0.03536 0.01597 -0.00568 -0.00589
AFIX 23
H11C 2 0.485804 0.437793 0.792698 41.00000 -1.20000
H11D 2 0.515599 0.430643 0.868602 41.00000 -1.20000
AFIX 0
C12A 1 0.591844 0.451283 0.802380 41.00000 0.02031 0.02748 =
0.02273 0.00551 -0.00522 -0.00850
AFIX 23
H12C 2 0.591119 0.464585 0.757605 41.00000 -1.20000
H12D 2 0.610563 0.424941 0.795295 41.00000 -1.20000
AFIX 0
C25A 1 0.858868 0.479098 0.646907 21.00000 0.01223 0.03653 =
0.01188 -0.00132 0.00078 0.00122
AFIX 13
H25A 2 0.861105 0.466119 0.601343 21.00000 -1.20000
AFIX 0
C26A 1 0.882979 0.520993 0.637566 21.00000 0.01728 0.04134 =
0.04496 0.01154 -0.00135 0.00169
AFIX 23
H26C 2 0.883484 0.534460 0.682188 21.00000 -1.20000
H26D 2 0.850249 0.534782 0.606543 21.00000 -1.20000
AFIX 0
C27A 1 0.956829 0.520999 0.607238 21.00000 0.01828 0.04905 =
0.04631 0.01245 0.00321 -0.00147
AFIX 23
H27C 2 0.956241 0.507586 0.562566 21.00000 -1.20000
H27D 2 0.972627 0.547897 0.599887 21.00000 -1.20000
AFIX 0
C28A 1 1.007150 0.500382 0.656581 21.00000 0.01963 0.04788 =
0.03458 -0.00317 -0.00063 -0.00114
AFIX 23
H28C 2 1.008163 0.514091 0.700969 21.00000 -1.20000
H28D 2 1.054982 0.500738 0.637749 21.00000 -1.20000
AFIX 0
C29A 1 0.983580 0.458329 0.667370 21.00000 0.01692 0.04691 =
0.03188 0.00031 -0.00242 0.00445
AFIX 23
H29C 2 1.016165 0.445300 0.699554 21.00000 -1.20000
H29D 2 0.984737 0.444306 0.623317 21.00000 -1.20000
AFIX 0
C30A 1 0.908823 0.457169 0.696167 21.00000 0.01908 0.03003 =
0.02608 -0.00050 -0.00326 0.00368
AFIX 23
H30C 2 0.908185 0.469387 0.741885 21.00000 -1.20000
H30D 2 0.893265 0.430038 0.700924 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C1B 1 0.746677 0.586294 0.798094 -31.00000 0.05013 0.02945 =
0.04505 -0.01339 -0.00005 -0.00173
AFIX 137
H1D 2 0.714518 0.565324 0.809751 -31.00000 -1.50000
H1E 2 0.730255 0.610468 0.818442 -31.00000 -1.50000
H1F 2 0.793527 0.580269 0.815861 -31.00000 -1.50000
AFIX 0
C3B 1 0.808556 0.617467 0.703636 -31.00000 0.08516 0.05394 =
0.08202 0.00125 0.01007 -0.02413
AFIX 137
H3D 2 0.851833 0.607250 0.723911 -31.00000 -1.50000
H3E 2 0.798803 0.643009 0.722895 -31.00000 -1.50000
H3F 2 0.813837 0.619656 0.654042 -31.00000 -1.50000
AFIX 0
C4B 1 0.679013 0.603749 0.689574 -31.00000 0.07199 0.07193 =
0.06533 -0.00297 -0.00680 0.02135
AFIX 137
H4D 2 0.641410 0.589109 0.711236 -31.00000 -1.50000
H4E 2 0.677884 0.599095 0.640188 -31.00000 -1.50000
H4F 2 0.672528 0.631372 0.698425 -31.00000 -1.50000
AFIX 0
C7B 1 0.641020 0.467456 0.852166 -41.00000 0.01388 0.03484 =
0.01954 0.00032 -0.00514 0.00526
AFIX 13
H7B 2 0.640639 0.445124 0.884564 -41.00000 -1.20000
AFIX 0
C8B 1 0.615309 0.503669 0.889630 -41.00000 0.02336 0.03640 =
0.03844 -0.00438 0.00009 0.00053
AFIX 23
H8BA 2 0.645671 0.508065 0.930176 -41.00000 -1.20000
H8BB 2 0.620479 0.526225 0.859010 -41.00000 -1.20000
AFIX 0
C9B 1 0.539742 0.501511 0.912725 -41.00000 0.02722 0.05164 =
0.03758 0.00543 0.00237 0.00402
AFIX 23
H9BA 2 0.526933 0.525761 0.936295 -41.00000 -1.20000
H9BB 2 0.534184 0.479881 0.945301 -41.00000 -1.20000
AFIX 0
C10B 1 0.491490 0.495352 0.850609 -41.00000 0.01911 0.05152 =
0.04877 0.00969 -0.00151 0.00587
AFIX 23
H10E 2 0.442081 0.493585 0.864860 -41.00000 -1.20000
H10F 2 0.496121 0.516910 0.817738 -41.00000 -1.20000
AFIX 0
C11B 1 0.515377 0.457454 0.818714 -41.00000 0.02006 0.04271 =
0.04383 0.01089 -0.01108 -0.00839
AFIX 23
H11E 2 0.483544 0.450895 0.780211 -41.00000 -1.20000
H11F 2 0.511796 0.436628 0.853159 -41.00000 -1.20000
AFIX 0
C12B 1 0.590275 0.458945 0.792626 -41.00000 0.02193 0.03952 =
0.02400 0.00440 -0.01056 0.00059
AFIX 23
H12E 2 0.594301 0.479359 0.757470 -41.00000 -1.20000
H12F 2 0.602459 0.433922 0.771364 -41.00000 -1.20000
AFIX 0
C25B 1 0.857964 0.469920 0.644036 -21.00000 0.02766 0.03661 =
0.02360 0.00255 -0.01368 -0.00871
AFIX 13
H25B 2 0.858950 0.446413 0.614374 -21.00000 -1.20000
AFIX 0
C26B 1 0.880877 0.505363 0.601934 -21.00000 0.02963 0.04879 =
0.04307 0.01619 -0.00630 -0.00345
AFIX 23
H26E 2 0.849755 0.507866 0.561426 -21.00000 -1.20000
H26F 2 0.875309 0.528921 0.630025 -21.00000 -1.20000
AFIX 0
C27B 1 0.957258 0.502735 0.578015 -21.00000 0.03143 0.05230 =
0.04566 0.01368 -0.00287 -0.00657
AFIX 23
H27E 2 0.961550 0.481133 0.545187 -21.00000 -1.20000
H27F 2 0.969635 0.526881 0.553896 -21.00000 -1.20000
AFIX 0
C28B 1 1.008990 0.496390 0.637586 -21.00000 0.02582 0.05063 =
0.03922 0.00113 -0.00225 -0.00555
AFIX 23
H28E 2 1.056564 0.492246 0.619539 -21.00000 -1.20000
H28F 2 1.010110 0.519604 0.667111 -21.00000 -1.20000
AFIX 0
C29B 1 0.986864 0.461193 0.679612 -21.00000 0.02260 0.04765 =
0.02782 -0.00081 -0.00491 -0.00055
AFIX 23
H29E 2 1.018282 0.458591 0.719881 -21.00000 -1.20000
H29F 2 0.991607 0.437578 0.651519 -21.00000 -1.20000
AFIX 0
C30B 1 0.910930 0.464864 0.703659 -21.00000 0.02344 0.03291 =
0.01743 -0.00214 -0.00873 -0.00175
AFIX 23
H30E 2 0.907341 0.487330 0.734715 -21.00000 -1.20000
H30F 2 0.898467 0.441466 0.729931 -21.00000 -1.20000
AFIX 0
PART 0
P1 5 0.214208 0.223494 -0.138038 11.00000 0.01336 0.03185 =
0.00934 0.00078 -0.00265 -0.00129
P2 5 0.249309 0.227483 -0.285236 11.00000 0.01268 0.02965 =
0.01174 -0.00225 -0.00297 0.00094
F4 4 0.178308 0.329131 0.012254 11.00000 0.03875 0.06697 =
0.02662 0.01678 -0.01133 -0.00762
F4A 4 0.697990 0.582714 -0.028670 11.00000 0.04032 0.07490 =
0.02418 0.01844 -0.01096 -0.00505
F5 4 0.101012 0.307798 0.080728 11.00000 0.02471 0.07463 =
0.03707 0.02267 -0.01183 -0.00913
F5A 4 0.619900 0.558903 0.035824 11.00000 0.02587 0.08378 =
0.05307 0.03198 -0.02501 -0.01796
F6 4 0.146388 0.364271 0.094887 11.00000 0.06641 0.04457 =
0.05699 -0.00981 -0.02978 0.02685
F6A 4 0.661836 0.615665 0.054426 11.00000 0.07559 0.05453 =
0.07450 -0.01179 -0.04714 0.03345
F7 4 0.174898 0.142157 0.093323 11.00000 0.03603 0.04792 =
0.03133 -0.00831 0.01418 -0.00801
F7A 4 0.671550 0.390306 0.045047 11.00000 0.05280 0.04315 =
0.02690 -0.00635 0.01356 0.00789
F8 4 0.078322 0.170035 0.074224 11.00000 0.09042 0.10641 =
0.02882 -0.02490 -0.03088 0.05184
F8A 4 0.599619 0.436015 0.025685 11.00000 0.04941 0.06469 =
0.01902 0.00016 -0.00960 0.00864
F9 4 0.081802 0.112890 0.120188 11.00000 0.04627 0.06213 =
0.05401 -0.03171 0.01840 -0.02953
F9A 4 0.562409 0.381182 0.061908 11.00000 0.06712 0.11023 =
0.02811 -0.02735 0.01176 -0.06212
F10 4 -0.032965 0.139890 0.333483 11.00000 0.04393 0.06886 =
0.03657 -0.00404 0.00272 -0.03236
F10A 4 0.497597 0.382104 0.297210 11.00000 0.04092 0.06859 =
0.02930 -0.00082 0.00224 -0.03666
F11 4 -0.012274 0.194195 0.380983 11.00000 0.07335 0.06870 =
0.07088 -0.02451 0.05047 -0.02743
F11A 4 0.507089 0.438543 0.341164 11.00000 0.05604 0.06743 =
0.05749 -0.01128 0.03764 -0.01039
F12 4 0.048222 0.145122 0.408801 11.00000 0.06532 0.13041 =
0.03276 0.03575 -0.01128 -0.03623
F12A 4 0.580505 0.394677 0.368345 11.00000 0.05319 0.09387 =
0.02348 0.02021 -0.00736 -0.03027
F16A 4 0.528663 0.547922 0.362556 11.00000 0.01874 0.07266 =
0.11860 -0.02778 0.01471 0.00030
F17A 4 0.563629 0.603390 0.334397 11.00000 0.03167 0.09552 =
0.09137 0.05097 0.01526 0.03374
F18A 4 0.563023 0.586303 0.438594 11.00000 0.04315 0.11915 =
0.03703 -0.01460 0.00411 0.04208
F19 4 0.486713 0.129270 0.238169 11.00000 0.03894 0.05872 =
0.03344 0.00109 0.00109 0.03090
F19A 4 1.016633 0.386252 0.201071 11.00000 0.04122 0.06790 =
0.03397 0.00722 0.01044 0.03448
F20 4 0.483591 0.186145 0.193506 11.00000 0.04944 0.06261 =
0.05935 0.01092 0.02979 0.00863
F20A 4 0.938894 0.393057 0.123086 11.00000 0.06879 0.10710 =
0.02772 -0.02619 -0.00747 0.03268
F21 4 0.408704 0.143615 0.163494 11.00000 0.05512 0.08063 =
0.02597 -0.01318 -0.00806 0.02617
F21A 4 1.001694 0.441014 0.152121 11.00000 0.05947 0.06709 =
0.06426 0.02183 0.04115 0.02170
F22 4 0.309130 0.144889 0.486878 11.00000 0.05623 0.04372 =
0.03172 0.00466 0.01440 -0.00543
F22A 4 0.805898 0.396212 0.437350 11.00000 0.03782 0.04358 =
0.02918 0.01061 0.01221 0.00895
F23 4 0.381655 0.190542 0.503542 11.00000 0.05126 0.06036 =
0.02367 0.00439 -0.01047 -0.00909
F23A 4 0.901617 0.424901 0.456485 11.00000 0.08046 0.10132 =
0.02592 0.01941 -0.02604 -0.04195
F24 4 0.418399 0.134586 0.472554 11.00000 0.06681 0.09597 =
0.03641 0.02907 0.01096 0.05241
F24A 4 0.900298 0.366489 0.415330 11.00000 0.04803 0.06964 =
0.04886 0.03252 0.01947 0.03307
C2 1 0.231072 0.340245 -0.238245 11.00000 0.04738 0.02905 =
0.03592 -0.00257 0.00632 0.00367
PART 1
AFIX 13
H2A 2 0.241875 0.314592 -0.259106 51.00000 -1.20000
AFIX 13
PART 0
PART 2
H2B 2 0.236257 0.314202 -0.259700 -51.00000 -1.20000
AFIX 0
PART 0
C5 1 0.239129 0.176848 -0.176253 11.00000 0.01814 0.03319 =
0.02152 -0.00345 -0.00267 0.00025
AFIX 23
H5B 2 0.288752 0.171181 -0.165361 11.00000 -1.20000
H5A 2 0.210129 0.155921 -0.156928 11.00000 -1.20000
AFIX 0
C6 1 0.228462 0.178504 -0.254184 11.00000 0.02433 0.02811 =
0.01736 -0.00414 -0.00436 0.00120
AFIX 23
H6A 2 0.179369 0.172045 -0.265987 11.00000 -1.20000
H6B 2 0.259226 0.159370 -0.276429 11.00000 -1.20000
AFIX 0
C7 1 0.124329 0.216786 -0.107295 11.00000 0.01593 0.04042 =
0.01780 0.00074 -0.00591 -0.00450
AFIX 13
H7 2 0.124045 0.193365 -0.077399 11.00000 -1.20000
AFIX 0
C8 1 0.072831 0.209541 -0.167014 11.00000 0.01882 0.05145 =
0.02107 -0.00507 -0.00730 -0.00276
AFIX 23
H8A 2 0.075533 0.231180 -0.199945 11.00000 -1.20000
H8B 2 0.086075 0.185529 -0.191102 11.00000 -1.20000
AFIX 0
C9 1 -0.002574 0.205865 -0.141042 11.00000 0.01592 0.06916 =
0.03404 -0.01018 -0.00892 -0.00127
AFIX 23
H9A 2 -0.034892 0.202310 -0.180395 11.00000 -1.20000
H9B 2 -0.006205 0.182819 -0.111349 11.00000 -1.20000
AFIX 0
C10 1 -0.024120 0.241941 -0.100687 11.00000 0.01514 0.06360 =
0.04809 -0.00404 0.00146 0.00425
AFIX 23
H10A 2 -0.022428 0.264922 -0.130725 11.00000 -1.20000
H10B 2 -0.072658 0.238931 -0.084435 11.00000 -1.20000
AFIX 0
C11 1 0.025259 0.247576 -0.039820 11.00000 0.01959 0.06630 =
0.03801 -0.01745 0.00308 -0.00054
AFIX 23
H11A 2 0.021291 0.225305 -0.008373 11.00000 -1.20000
H11B 2 0.011947 0.271192 -0.014578 11.00000 -1.20000
AFIX 0
C12 1 0.101043 0.251218 -0.064060 11.00000 0.01541 0.05873 =
0.04066 -0.02003 0.00301 -0.00514
AFIX 23
H12A 2 0.105695 0.275160 -0.091293 11.00000 -1.20000
H12B 2 0.132416 0.253501 -0.023696 11.00000 -1.20000
AFIX 0
C13 1 0.267907 0.230206 -0.060269 11.00000 0.01243 0.03949 =
0.01062 0.00059 -0.00160 -0.00017
AFIX 13
H13 2 0.250810 0.254392 -0.038063 11.00000 -1.20000
AFIX 0
C14 1 0.345331 0.237065 -0.076915 11.00000 0.01226 0.04660 =
0.02234 0.00163 -0.00155 -0.00559
AFIX 23
H14A 2 0.365089 0.213575 -0.098136 11.00000 -1.20000
H14B 2 0.349260 0.258557 -0.110015 11.00000 -1.20000
AFIX 0
C15 1 0.386898 0.246914 -0.011749 11.00000 0.02060 0.05501 =
0.01985 -0.00045 -0.00557 -0.00790
AFIX 23
H15A 2 0.436787 0.250506 -0.023147 11.00000 -1.20000
H15B 2 0.369346 0.271471 0.007495 11.00000 -1.20000
AFIX 0
C16 1 0.380314 0.215222 0.040944 11.00000 0.01736 0.06033 =
0.01666 -0.00048 -0.00340 -0.00186
AFIX 23
H16A 2 0.405293 0.222958 0.083346 11.00000 -1.20000
H16B 2 0.402424 0.191354 0.023589 11.00000 -1.20000
AFIX 0
C17 1 0.303444 0.207156 0.057003 11.00000 0.01484 0.04877 =
0.01485 0.00064 -0.00114 0.00035
AFIX 23
H17A 2 0.300709 0.185100 0.089055 11.00000 -1.20000
H17B 2 0.283184 0.230016 0.079841 11.00000 -1.20000
AFIX 0
C18 1 0.260263 0.197912 -0.007326 11.00000 0.01697 0.04427 =
0.01302 0.00224 -0.00399 -0.00099
AFIX 23
H18A 2 0.210419 0.195048 0.004844 11.00000 -1.20000
H18B 2 0.276321 0.173169 -0.027075 11.00000 -1.20000
AFIX 0
C19 1 0.198679 0.234939 -0.364786 11.00000 0.02016 0.03452 =
0.01128 -0.00055 -0.00101 0.00188
AFIX 13
H19 2 0.219923 0.257666 -0.388299 11.00000 -1.20000
AFIX 0
C20 1 0.202480 0.201123 -0.414653 11.00000 0.02662 0.03653 =
0.01523 -0.00674 -0.00595 0.00275
AFIX 23
H20A 2 0.180498 0.178064 -0.394065 11.00000 -1.20000
H20B 2 0.252031 0.194927 -0.423849 11.00000 -1.20000
AFIX 0
C21 1 0.164884 0.211157 -0.481759 11.00000 0.01755 0.04666 =
0.01956 -0.00483 -0.00338 0.00014
AFIX 23
H21A 2 0.165854 0.188472 -0.512528 11.00000 -1.20000
H21B 2 0.189910 0.232556 -0.504467 11.00000 -1.20000
AFIX 0
C22 1 0.088877 0.223095 -0.469923 11.00000 0.02601 0.05612 =
0.01812 -0.00488 -0.00695 -0.00015
AFIX 23
H22A 2 0.067442 0.231559 -0.513689 11.00000 -1.20000
H22B 2 0.062094 0.200626 -0.453062 11.00000 -1.20000
AFIX 0
C23 1 0.085043 0.255976 -0.417852 11.00000 0.01814 0.05772 =
0.02271 -0.00240 -0.00686 0.01170
AFIX 23
H23A 2 0.107040 0.279374 -0.437204 11.00000 -1.20000
H23B 2 0.035412 0.262022 -0.408745 11.00000 -1.20000
AFIX 0
C24 1 0.121733 0.245487 -0.351106 11.00000 0.01710 0.04283 =
0.02338 -0.00434 -0.00103 0.00243
AFIX 23
H24A 2 0.097745 0.223294 -0.329726 11.00000 -1.20000
H24B 2 0.119699 0.267618 -0.319160 11.00000 -1.20000
AFIX 0
C25 1 0.341176 0.226804 -0.314523 11.00000 0.01346 0.04073 =
0.01279 -0.00287 -0.00314 0.00320
AFIX 13
H25 2 0.341927 0.214191 -0.360471 11.00000 -1.20000
AFIX 0
C26 1 0.366454 0.268390 -0.322963 11.00000 0.01989 0.04895 =
0.05291 0.00948 -0.01009 0.00074
AFIX 23
H26B 2 0.366406 0.281552 -0.278060 11.00000 -1.20000
H26A 2 0.334120 0.282482 -0.353951 11.00000 -1.20000
AFIX 0
C27 1 0.440293 0.269182 -0.352265 11.00000 0.01504 0.06468 =
0.05464 0.01639 0.00047 -0.00350
AFIX 23
H27A 2 0.439360 0.258059 -0.398862 11.00000 -1.20000
H27B 2 0.456362 0.296289 -0.355708 11.00000 -1.20000
AFIX 0
C28 1 0.490901 0.246705 -0.308281 11.00000 0.01253 0.05930 =
0.04510 -0.00406 -0.00648 0.00314
AFIX 23
H28A 2 0.496165 0.259603 -0.263378 11.00000 -1.20000
H28B 2 0.537278 0.246257 -0.330252 11.00000 -1.20000
AFIX 0
C29 1 0.465698 0.205924 -0.297947 11.00000 0.01862 0.05504 =
0.04657 -0.00691 -0.00734 0.01156
AFIX 23
H29A 2 0.498353 0.192245 -0.266697 11.00000 -1.20000
H29B 2 0.465503 0.192185 -0.342308 11.00000 -1.20000
AFIX 0
C30 1 0.391875 0.205022 -0.267975 11.00000 0.02063 0.04806 =
0.02739 -0.00047 -0.00391 0.00701
AFIX 23
H30A 2 0.376239 0.177911 -0.263098 11.00000 -1.20000
H30B 2 0.392502 0.217039 -0.222077 11.00000 -1.20000
AFIX 0
C31 1 0.253754 0.270181 0.218908 11.00000 0.01681 0.02227 =
0.01553 -0.00357 -0.00589 0.00191
C31A 1 0.770197 0.521313 0.176801 11.00000 0.00367 0.02475 =
0.02097 -0.00304 -0.00255 0.00038
C32 1 0.321789 0.283627 0.207495 11.00000 0.01107 0.03090 =
0.01925 -0.00268 -0.00526 -0.00144
AFIX 43
H32 2 0.358546 0.275109 0.236854 11.00000 -1.20000
AFIX 0
C32A 1 0.838357 0.535620 0.167387 11.00000 0.00843 0.02936 =
0.01662 -0.00244 -0.00033 0.00077
AFIX 43
H32A 2 0.874746 0.527156 0.197229 11.00000 -1.20000
AFIX 0
C33 1 0.337260 0.308827 0.155060 11.00000 0.01922 0.03166 =
0.02383 -0.00185 0.00032 -0.00557
C33A 1 0.854109 0.561744 0.115798 11.00000 0.00929 0.02805 =
0.02642 -0.00278 0.00399 -0.00227
C34 1 0.285629 0.322657 0.111573 11.00000 0.02056 0.03191 =
0.01790 -0.00133 0.00194 -0.00403
AFIX 43
H34 2 0.296392 0.339750 0.075204 11.00000 -1.20000
AFIX 0
C34A 1 0.803356 0.575497 0.071561 11.00000 0.02207 0.02307 =
0.02005 -0.00131 0.00196 -0.00275
AFIX 43
H34A 2 0.814601 0.592925 0.035838 11.00000 -1.20000
AFIX 0
C35 1 0.217575 0.310683 0.122949 11.00000 0.02316 0.02782 =
0.01339 -0.00127 -0.00610 0.00159
C35A 1 0.734365 0.562795 0.081236 11.00000 0.01735 0.02557 =
0.01659 -0.00372 -0.00168 -0.00001
C36 1 0.202056 0.285050 0.174427 11.00000 0.01253 0.02716 =
0.02070 -0.00243 -0.00590 -0.00115
AFIX 43
H36 2 0.154906 0.277144 0.180100 11.00000 -1.20000
AFIX 0
C36A 1 0.719114 0.536501 0.132739 11.00000 0.01287 0.02860 =
0.01245 0.00166 -0.00202 -0.00110
AFIX 43
H36A 2 0.671975 0.528523 0.138209 11.00000 -1.20000
AFIX 0
C37 1 0.410929 0.322939 0.146699 11.00000 0.01623 0.05820 =
0.03387 -0.00054 -0.00014 -0.01100
C37A 1 0.927583 0.576559 0.108251 11.00000 0.01675 0.04842 =
0.03696 0.00000 0.00263 -0.01066
C38 1 0.161077 0.327613 0.078839 11.00000 0.02449 0.04209 =
0.01868 0.00541 -0.00805 -0.00045
C38A 1 0.677945 0.579529 0.037139 11.00000 0.02109 0.03758 =
0.02026 0.00648 -0.01026 -0.00137
C39 1 0.169610 0.212140 0.266394 11.00000 0.01281 0.02769 =
0.01535 -0.00101 -0.01005 0.00312
C39A 1 0.685924 0.462924 0.221331 11.00000 0.00726 0.02504 =
0.02009 0.00176 -0.00557 0.00192
C40 1 0.164296 0.194183 0.202560 11.00000 0.01434 0.02739 =
0.02233 -0.00261 -0.00459 -0.00092
AFIX 43
H40 2 0.196019 0.201372 0.167778 11.00000 -1.20000
AFIX 0
C40A 1 0.674938 0.447571 0.155706 11.00000 0.01073 0.02683 =
0.02081 0.00146 -0.00072 0.00035
AFIX 43
H40A 2 0.704043 0.455914 0.119555 11.00000 -1.20000
AFIX 0
C41 1 0.114234 0.166206 0.188297 11.00000 0.01679 0.02825 =
0.01969 -0.00388 -0.00571 -0.00088
C41A 1 0.622818 0.420529 0.141842 11.00000 0.01621 0.03404 =
0.01454 -0.00474 -0.00058 -0.00116
C42 1 0.065611 0.155291 0.237497 11.00000 0.01946 0.02594 =
0.03302 -0.00258 -0.00942 -0.00560
AFIX 43
H42 2 0.030713 0.136524 0.227563 11.00000 -1.20000
AFIX 0
C42A 1 0.579294 0.407100 0.192321 11.00000 0.01715 0.03130 =
0.02421 0.00124 -0.00209 -0.00604
AFIX 43
H42A 2 0.543892 0.388584 0.182626 11.00000 -1.20000
AFIX 0
C43 1 0.069864 0.172777 0.301614 11.00000 0.02140 0.03278 =
0.01782 0.00239 -0.00213 -0.00728
C43A 1 0.589134 0.421627 0.257713 11.00000 0.01809 0.03011 =
0.02050 0.00439 -0.00498 -0.00723
C44 1 0.121408 0.200054 0.314847 11.00000 0.01823 0.02866 =
0.02289 -0.00219 -0.00869 -0.00150
AFIX 43
H44 2 0.123987 0.211072 0.359253 11.00000 -1.20000
AFIX 0
C44A 1 0.641811 0.448530 0.271824 11.00000 0.01231 0.03205 =
0.01608 0.00308 -0.00829 -0.00234
AFIX 43
H44A 2 0.647882 0.457375 0.317449 11.00000 -1.20000
AFIX 0
C45 1 0.111419 0.148253 0.119336 11.00000 0.02818 0.04277 =
0.02335 -0.00874 -0.00552 -0.00492
C45A 1 0.613208 0.406841 0.069719 11.00000 0.02904 0.04060 =
0.02000 -0.00780 0.00527 -0.01385
C46 1 0.018370 0.162598 0.355908 11.00000 0.04514 0.05593 =
0.02463 -0.00069 -0.00396 -0.02526
C46A 1 0.543820 0.409174 0.315494 11.00000 0.02455 0.04435 =
0.02677 -0.00051 0.00030 -0.01459
C47 1 0.214621 0.271419 0.346310 11.00000 0.01722 0.02372 =
0.01609 0.00117 -0.00587 -0.00123
C47A 1 0.732640 0.520468 0.303169 11.00000 0.00767 0.02183 =
0.02073 0.00474 0.00022 0.00084
C48 1 0.264738 0.284610 0.392901 11.00000 0.01862 0.02561 =
0.02045 -0.00006 -0.00654 0.00127
AFIX 43
H48 2 0.311803 0.276278 0.388476 11.00000 -1.20000
AFIX 0
C48A 1 0.784602 0.533739 0.349074 11.00000 0.01116 0.02454 =
0.02211 0.00069 -0.00335 -0.00149
AFIX 43
H48A 2 0.831583 0.525636 0.342976 11.00000 -1.20000
AFIX 0
C49 1 0.247589 0.309848 0.446138 11.00000 0.02353 0.02681 =
0.02265 -0.00319 -0.00958 0.00485
C49A 1 0.769043 0.558565 0.403524 11.00000 0.02242 0.02433 =
0.01967 -0.00054 -0.00483 -0.00076
C50 1 0.180236 0.323647 0.453772 11.00000 0.03015 0.02860 =
0.02146 -0.00321 -0.00191 0.00431
AFIX 43
H50 2 0.168560 0.340440 0.490298 11.00000 -1.20000
AFIX 0
C50A 1 0.700928 0.571202 0.414108 11.00000 0.02561 0.02997 =
0.01982 0.00076 -0.00094 0.00253
AFIX 43
H50A 2 0.690034 0.587416 0.451674 11.00000 -1.20000
AFIX 0
C51 1 0.130199 0.311963 0.405824 11.00000 0.02270 0.03035 =
0.02676 -0.00211 -0.00668 0.00797
C51A 1 0.649837 0.559536 0.368601 11.00000 0.01622 0.03154 =
0.02179 0.00327 0.00459 0.00410
C52 1 0.147245 0.286566 0.353587 11.00000 0.01539 0.03218 =
0.02184 -0.00181 -0.00410 0.00056
AFIX 43
H52 2 0.111898 0.279224 0.321676 11.00000 -1.20000
AFIX 0
C52A 1 0.664903 0.534843 0.314560 11.00000 0.01136 0.03303 =
0.01278 -0.00006 -0.00393 0.00087
AFIX 43
H52A 2 0.628133 0.527429 0.284282 11.00000 -1.20000
AFIX 0
C53 1 0.303710 0.321727 0.496000 11.00000 0.02486 0.05262 =
0.03561 -0.01486 -0.00952 0.00680
C53A 1 0.826393 0.571225 0.450604 11.00000 0.02663 0.05298 =
0.03398 -0.01402 -0.01401 0.00485
C54 1 0.057716 0.327591 0.410499 11.00000 0.02352 0.05344 =
0.03545 -0.00220 0.00025 0.01585
C54A 1 0.576913 0.574517 0.376129 11.00000 0.02190 0.04154 =
0.03030 -0.00201 0.00272 0.00910
C55 1 0.299124 0.212774 0.304754 11.00000 0.01165 0.02777 =
0.01924 -0.00116 -0.00856 -0.00110
C55A 1 0.815183 0.462150 0.258894 11.00000 0.00828 0.02280 =
0.02145 -0.00157 -0.00500 -0.00093
C56 1 0.344903 0.197727 0.256184 11.00000 0.01717 0.03099 =
0.01780 -0.00102 -0.00934 0.00276
AFIX 43
H56 2 0.340596 0.206076 0.210096 11.00000 -1.20000
AFIX 0
C56A 1 0.864025 0.449153 0.212422 11.00000 0.01724 0.02985 =
0.01334 0.00065 -0.00760 0.00100
AFIX 43
H56A 2 0.862835 0.459302 0.167331 11.00000 -1.20000
AFIX 0
C57 1 0.396467 0.170969 0.273140 11.00000 0.01415 0.02788 =
0.02977 -0.00142 -0.00651 0.00176
C57A 1 0.915015 0.421681 0.229283 11.00000 0.01704 0.02851 =
0.02034 -0.00297 -0.00295 0.00639
C58 1 0.405965 0.157990 0.339914 11.00000 0.01401 0.03155 =
0.02508 0.00397 -0.00339 0.00498
AFIX 43
H58 2 0.442010 0.140220 0.351594 11.00000 -1.20000
AFIX 0
C58A 1 0.918199 0.405636 0.294067 11.00000 0.01719 0.03250 =
0.02210 0.00118 -0.00456 0.00623
AFIX 43
H58A 2 0.952855 0.387095 0.306004 11.00000 -1.20000
AFIX 0
C59 1 0.360454 0.172152 0.388688 11.00000 0.01678 0.03225 =
0.01819 0.00597 0.00018 -0.00007
C59A 1 0.869091 0.417636 0.340542 11.00000 0.01663 0.02811 =
0.02052 0.00529 -0.00077 0.00241
C60 1 0.308230 0.198551 0.371188 11.00000 0.01321 0.02611 =
0.02421 0.00007 0.00181 0.00085
AFIX 43
H60 2 0.277542 0.207252 0.405789 11.00000 -1.20000
AFIX 0
C60A 1 0.819288 0.445266 0.323901 11.00000 0.00910 0.02618 =
0.02473 0.00045 0.00029 0.00154
AFIX 43
H60A 2 0.786861 0.453016 0.357675 11.00000 -1.20000
AFIX 0
C61 1 0.444176 0.157356 0.218193 11.00000 0.02535 0.04475 =
0.02683 0.00066 -0.00301 0.01373
C61A 1 0.968392 0.410527 0.177112 11.00000 0.03603 0.04503 =
0.02197 0.00452 -0.00117 0.01892
C62 1 0.368498 0.160557 0.461996 11.00000 0.02900 0.04246 =
0.03164 0.01215 0.00588 0.01258
C62A 1 0.870860 0.401228 0.411529 11.00000 0.02157 0.04490 =
0.02828 0.01497 -0.00054 0.00533
B1 3 0.234198 0.241718 0.283904 11.00000 0.01384 0.02659 =
0.01825 -0.00130 -0.00789 0.00051
B1A 3 0.751182 0.491967 0.239017 11.00000 0.00769 0.02475 =
0.01976 0.00074 -0.00199 0.00074
PART 1
F1 4 0.455844 0.292838 0.153711 71.00000 0.02157 0.06641 =
0.06189 0.00406 0.00351 -0.00418
F1A 4 0.973330 0.547216 0.116716 91.00000 0.01889 0.06206 =
0.05933 0.00817 0.00642 -0.00434
F2 4 0.421537 0.336942 0.084467 71.00000 0.02399 0.07006 =
0.03924 0.00756 0.00560 -0.01115
F2A 4 0.938649 0.589406 0.044724 91.00000 0.02070 0.05741 =
0.04062 0.00621 0.01042 -0.01014
F3 4 0.429650 0.348510 0.193082 71.00000 0.02777 0.07655 =
0.04324 -0.01317 -0.00861 -0.02466
F3A 4 0.942912 0.603403 0.152115 91.00000 0.02942 0.07033 =
0.04988 -0.01403 -0.00107 -0.02355
F13 4 0.357430 0.297361 0.504122 81.00000 0.02811 0.08759 =
0.07716 -0.04013 -0.03526 0.02416
F13A 4 0.882473 0.547778 0.453190 101.00000 0.02418 0.07175 =
0.04444 -0.02280 -0.01635 0.00980
F14 4 0.333949 0.354649 0.470997 81.00000 0.01857 0.07948 =
0.04424 -0.02127 -0.01121 -0.01533
F14A 4 0.854531 0.605568 0.425615 101.00000 0.02312 0.06521 =
0.04841 -0.01227 -0.00680 -0.01225
F15 4 0.280580 0.331128 0.558405 81.00000 0.06426 0.04347 =
0.02211 -0.00444 -0.02125 0.01881
F15A 4 0.807466 0.580339 0.514219 101.00000 0.03636 0.05234 =
0.02479 -0.00621 -0.02097 0.00646
F16 4 0.010485 0.311579 0.369229 61.00000 0.02634 0.08210 =
0.05610 -0.01890 -0.01029 0.01819
F17 4 0.054585 0.365598 0.395117 61.00000 0.03402 0.05728 =
0.06062 0.01151 0.00777 0.01964
F18 4 0.030918 0.325213 0.472284 61.00000 0.02985 0.06658 =
0.04310 0.01285 0.00686 0.01572
C1 1 0.228752 0.334277 -0.159754 51.00000 0.07095 0.03332 =
0.03774 -0.01648 0.00382 -0.00507
AFIX 137
H1A 2 0.197606 0.312646 -0.149260 51.00000 -1.50000
H1B 2 0.211272 0.357815 -0.137989 51.00000 -1.50000
H1C 2 0.275912 0.328599 -0.142426 51.00000 -1.50000
AFIX 0
C3 1 0.291930 0.367154 -0.254672 51.00000 0.05854 0.04059 =
0.06487 0.00330 0.00896 -0.00899
AFIX 137
H3A 2 0.282172 0.393012 -0.236773 51.00000 -1.50000
H3B 2 0.297727 0.368549 -0.304296 51.00000 -1.50000
H3C 2 0.334929 0.357162 -0.233486 51.00000 -1.50000
AFIX 0
C4 1 0.162333 0.353833 -0.269209 51.00000 0.05138 0.07220 =
0.04824 -0.01061 0.00522 0.01958
AFIX 137
H4A 2 0.124502 0.336856 -0.254151 51.00000 -1.50000
H4B 2 0.165173 0.353088 -0.319152 51.00000 -1.50000
H4C 2 0.152900 0.380337 -0.254336 51.00000 -1.50000
AFIX 0
PART 0
PART 2
F1AA 4 0.416357 0.360547 0.167450 -71.00000 0.02918 0.06606 =
0.04989 -0.01289 -0.00149 -0.02017
F1B 4 0.974923 0.559569 0.147884 -91.00000 0.01815 0.07492 =
0.05783 0.01590 -0.00710 -0.01224
F2AA 4 0.459636 0.304038 0.181777 -71.00000 0.02158 0.08261 =
0.04845 0.01184 -0.00998 -0.01179
F2B 4 0.951400 0.575544 0.044782 -91.00000 0.02521 0.06454 =
0.04246 -0.01150 0.01155 -0.01013
F3AA 4 0.432287 0.324636 0.082028 -71.00000 0.02409 0.06360 =
0.03713 -0.00289 0.01173 -0.00742
F3B 4 0.931741 0.614836 0.125634 -91.00000 0.02618 0.05240 =
0.05569 -0.00925 0.00169 -0.01657
F13B 4 0.336269 0.288850 0.518855 -81.00000 0.02603 0.06293 =
0.02642 -0.02089 -0.01934 0.01901
F13C 4 0.859921 0.537644 0.474769 -101.00000 0.03408 0.06253 =
0.03135 -0.01411 -0.02184 0.01449
F14B 4 0.352648 0.344909 0.473739 -81.00000 0.02067 0.09649 =
0.05812 0.00559 -0.01689 -0.01386
F14C 4 0.875038 0.594005 0.426299 -101.00000 0.02814 0.07490 =
0.04971 -0.01194 -0.00998 -0.00534
F15B 4 0.275268 0.337523 0.552536 -81.00000 0.04764 0.03508 =
0.02432 -0.01139 -0.02475 0.01067
F15C 4 0.797166 0.585013 0.508427 -101.00000 0.03542 0.04394 =
0.02114 -0.00661 -0.02154 0.01064
F16B 4 0.010091 0.299913 0.398454 -61.00000 0.02543 0.06477 =
0.06337 0.00041 0.00161 0.00645
F17B 4 0.045265 0.354154 0.364550 -61.00000 0.03352 0.07745 =
0.05693 0.02036 -0.00241 0.02809
F18B 4 0.043449 0.340954 0.471966 -61.00000 0.03880 0.07109 =
0.04380 -0.01431 0.00370 0.02175
C1A 1 0.194632 0.333830 -0.168155 -51.00000 0.04851 0.02547 =
0.04110 -0.00298 0.00573 0.00108
AFIX 137
H1AA 2 0.224509 0.317730 -0.138788 -51.00000 -1.50000
H1AB 2 0.149618 0.320892 -0.175643 -51.00000 -1.50000
H1AC 2 0.186897 0.358842 -0.146044 -51.00000 -1.50000
AFIX 0
C3A 1 0.304899 0.357139 -0.230863 -51.00000 0.05113 0.06089 =
0.09416 0.02140 0.01663 -0.00828
AFIX 137
H3AA 2 0.301888 0.385241 -0.225652 -51.00000 -1.50000
H3AB 2 0.331931 0.350970 -0.271689 -51.00000 -1.50000
H3AC 2 0.328058 0.346001 -0.190532 -51.00000 -1.50000
AFIX 0
C4A 1 0.186924 0.364406 -0.287223 -51.00000 0.06570 0.06677 =
0.04856 0.01322 0.01929 0.02953
AFIX 137
H0AA 2 0.216251 0.373836 -0.324429 -51.00000 -1.50000
H2AA 2 0.167098 0.386425 -0.262639 -51.00000 -1.50000
H4AA 2 0.148980 0.348522 -0.306155 -51.00000 -1.50000
AFIX 0
HKLF 4
REM 088amm17.res in P2(1)/n
REM R1 = 0.0949 for 20416 Fo > 4sig(Fo) and 0.1054 for all 24598 data
REM 1939 parameters refined using 1706 restraints
END
WGHT 0.1153 92.2530
REM Highest difference peak 3.419, deepest hole -1.759, 1-sigma level 0.144
Q1 1 0.2814 0.2727 -0.3013 11.00000 0.05 3.42
Q2 1 0.7790 0.5213 0.6777 11.00000 0.05 3.22
Q3 1 0.7210 0.5219 0.8220 11.00000 0.05 3.03
Q4 1 0.3054 0.2719 -0.3602 11.00000 0.05 2.30
Q5 1 0.2325 0.2985 -0.2138 11.00000 0.05 1.95
Q6 1 0.7425 0.5523 0.7527 11.00000 0.05 1.75
Q7 1 0.2216 0.2406 -0.2071 11.00000 0.05 1.67
Q8 1 0.7498 0.4860 0.7508 11.00000 0.05 1.57
Q9 1 0.2997 0.2269 -0.3393 11.00000 0.05 1.17
Q10 1 0.2674 0.2265 -0.2414 11.00000 0.05 1.13
Q11 1 0.0608 0.3637 0.4444 11.00000 0.05 1.04
Q12 1 0.0451 0.1331 0.0986 11.00000 0.05 1.03
Q13 1 0.2814 0.2282 -0.2775 11.00000 0.05 0.96
Q14 1 0.2262 0.1838 -0.2151 11.00000 0.05 0.93
Q15 1 0.0264 0.3303 0.3457 11.00000 0.05 0.91
Q16 1 0.2233 0.2483 -0.1439 11.00000 0.05 0.88
Q17 1 0.7544 0.4334 0.7465 11.00000 0.05 0.86
Q18 1 0.2794 0.2980 -0.2594 11.00000 0.05 0.86
Q19 1 0.0183 0.3035 0.4439 11.00000 0.05 0.85
Q20 1 0.9353 0.3849 0.4368 11.00000 0.05 0.81
;
_shelx_res_checksum 68396
_shelx_hkl_file
;
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0 0 1 1.49 0.40
0 0 2 1084.39 12.83
0 0 -2 937.61 11.04
0 0 -3 0.59 0.63
0 0 3 0.42 0.52
0 0 4 24.09 2.84
0 0 -4 20.44 2.62
0 0 -5 1.02 0.76
0 0 -6 53.17 4.62
0 0 7 0.53 0.42
0 0 -7 1.32 0.98
0 0 -8 47.28 6.72
0 0 -8 34.54 4.52
0 0 8 44.55 3.44
0 0 -9 0.24 1.06
0 0 -9 1.14 1.71
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0 0 16 3.00 2.21
0 0 16 2.82 1.31
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0 0 18 63.23 4.71
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0 0 20 62.53 4.10
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0 0 22 25.38 2.23
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0 -1 -4 3.44 1.13
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0 -1 -5 14.77 2.56
0 1 -5 15.79 2.35
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0 -1 5 12.93 1.56
0 -1 -6 11.21 2.66
0 -1 6 8.58 1.42
0 1 -6 14.66 2.43
0 -1 -6 14.01 2.65
0 1 -7 16.65 2.89
0 -1 7 17.55 2.08
0 -1 -7 15.72 3.01
0 -1 -7 19.77 4.00
0 1 -8 20.23 4.58
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0 1 -8 19.89 3.61
0 -1 -8 17.50 3.38
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0 -1 9 11.77 2.01
0 1 -9 15.62 3.33
0 -1 10 187.85 10.83
0 -1 -10 171.05 14.13
0 1 -10 157.34 11.59
0 1 -10 205.67 15.72
0 -1 -11 5.63 2.83
0 -1 11 8.34 2.45
0 1 -11 5.99 1.99
0 1 -12 6.57 4.10
0 -1 -12 8.60 4.13
0 -1 12 9.14 3.05
0 1 -13 5.13 3.65
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0 -1 -13 2.88 2.29
0 -1 13 3.12 1.72
0 -1 -14 24.22 7.59
0 -1 14 30.96 6.53
0 1 -14 24.69 8.79
0 1 14 29.45 6.20
0 -1 15 4.84 1.34
0 -1 15 1.66 0.89
0 -1 -15 3.08 2.78
0 1 15 1.54 0.67
0 -1 15 5.05 2.40
0 1 15 5.06 2.57
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0 -1 -16 8.84 4.63
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0 -1 16 15.02 5.03
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0 1 17 5.84 1.74
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0 -1 -17 5.98 4.41
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0 -1 18 44.48 3.99
0 1 19 0.24 0.78
0 -1 19 0.91 0.64
0 -1 20 9.63 2.00
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0 -2 -4 1.57 1.33
0 2 5 11.17 2.06
0 -2 -5 8.33 2.37
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0 -2 -5 8.04 1.84
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0 -2 -6 3.55 1.60
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0 -2 -6 3.23 1.92
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0 -2 -7 3.87 1.80
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0 -2 8 73.30 5.69
0 -2 8 53.77 4.08
0 2 -8 65.10 5.94
0 -2 -8 66.80 6.47
0 -2 -8 59.08 7.05
0 2 -9 15.40 4.48
0 -2 9 11.98 1.93
0 2 9 14.97 1.90
0 -2 -9 9.57 2.95
0 -2 -9 15.19 4.36
0 -2 9 12.42 2.78
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0 -2 -10 699.89 28.20
0 2 -10 755.82 28.90
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0 -2 11 9.83 2.66
0 -2 -11 8.33 3.64
0 2 -11 10.32 4.14
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0 -2 -12 196.54 16.72
0 2 -12 198.87 17.22
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0 -2 15 22.21 4.84
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0 -3 -1 1.14 0.40
0 -3 1 0.70 0.28
0 -3 1 1.22 0.43
0 -3 -1 0.58 0.31
0 3 -2 34.40 1.85
0 -3 2 40.80 2.50
0 -3 2 34.83 2.18
0 -3 2 39.77 2.90
0 -3 -2 41.11 2.99
0 -3 -3 56.05 4.34
0 -3 -3 47.10 3.65
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0 -3 3 46.70 3.01
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0 -3 -4 2.11 1.16
0 -3 4 1.29 0.78
0 -3 -4 2.05 1.46
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0 -3 -5 110.86 7.82
0 -3 5 107.40 4.93
0 -3 -5 103.86 6.63
0 3 5 115.43 7.09
0 -3 5 99.54 5.27
0 -3 6 21.09 2.75
0 3 -6 24.93 3.06
0 -3 -6 20.95 3.89
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10 -13 -13 22.75 4.06
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10 -13 -12 -0.14 1.22
-10 -13 12 -0.13 1.08
10 -13 -12 0.17 0.87
-10 -13 12 1.70 0.95
10 -13 -12 0.09 1.13
10 13 -11 65.18 10.52
-10 -13 11 62.16 10.18
-10 13 11 58.37 10.35
10 -13 -11 57.98 5.99
-10 -13 11 54.46 5.07
10 -13 -11 57.81 6.34
10 -13 -11 61.24 5.01
10 -13 -11 63.49 4.70
-10 -13 11 64.69 4.72
-10 -13 11 71.95 6.67
-10 -13 10 16.78 5.50
10 -13 -10 14.76 3.28
-10 13 10 16.89 6.09
10 13 -10 22.06 6.32
-10 -13 10 13.64 2.61
10 -13 -10 17.44 3.10
-10 -13 10 17.59 2.58
-10 -13 10 17.28 3.55
10 -13 -10 12.15 2.90
-10 -13 9 3.83 1.21
-10 -13 9 4.64 3.34
-10 13 9 2.63 2.63
10 -13 -9 5.04 1.90
-10 -13 9 4.73 1.73
10 -13 -9 6.34 1.82
10 13 -9 3.23 2.06
10 -13 -9 5.07 2.29
-10 -13 8 4.96 3.03
10 -13 -8 3.41 1.49
-10 13 8 0.80 1.47
10 -13 -8 2.75 1.52
10 13 -8 2.87 1.99
-10 -13 8 1.95 1.14
10 -13 -8 3.48 1.58
-10 -13 8 3.50 1.21
10 -13 -8 1.78 1.11
-10 -13 7 36.44 7.52
-10 13 7 24.82 7.17
10 -13 -7 38.27 4.94
-10 -13 7 33.37 4.24
10 -13 -7 30.43 3.67
10 -13 -7 25.88 7.37
10 13 -7 32.08 7.15
-10 -13 6 1.42 1.66
10 -13 -6 -0.54 2.29
-10 13 6 2.26 2.13
10 13 -6 -0.15 1.10
-10 -13 5 4.25 2.85
10 -13 -5 5.89 3.04
-10 13 5 4.33 3.40
10 13 -5 5.72 2.73
10 13 -4 1.85 1.95
-10 -13 4 0.88 1.01
10 -13 -4 0.60 1.30
-10 13 4 1.75 1.87
-10 -13 3 57.14 8.37
-10 13 3 48.64 7.91
10 -13 -3 45.42 7.29
10 13 -3 55.82 7.62
-10 -13 2 3.81 1.73
-10 13 2 3.52 2.07
10 13 -2 6.58 3.10
-10 -13 1 29.87 5.64
-10 13 1 29.58 5.76
10 13 -1 32.19 5.53
-10 -13 0 8.48 3.29
-10 13 0 7.77 3.48
10 13 0 10.16 2.88
-10 -13 -1 50.14 6.75
-10 13 -1 52.01 7.92
-10 -13 -1 57.43 7.67
-10 -13 -2 1.80 1.21
-10 13 -2 3.64 2.68
-10 -13 -2 4.14 2.49
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-10 -13 -3 21.53 4.65
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-10 -13 -4 4.87 2.39
-10 13 -5 6.93 3.14
-10 -13 -5 4.96 2.67
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10 -13 7 1.84 1.43
-10 -13 -7 0.25 1.10
10 -13 7 -0.07 0.53
10 -13 8 5.70 1.34
10 13 8 4.99 1.83
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10 -13 8 6.45 1.92
10 -13 8 5.73 2.49
-10 -13 -8 5.36 2.54
10 13 8 4.63 1.32
10 -13 8 4.60 2.52
10 -13 8 5.89 1.81
10 13 9 120.55 8.44
-10 -13 -9 93.57 11.64
10 -13 9 101.33 11.56
-10 -13 -9 113.38 9.84
10 13 9 124.58 6.61
10 -13 9 97.79 5.38
10 -13 9 113.99 7.49
10 13 10 7.58 2.60
-10 -13 -10 8.31 3.72
10 -13 10 12.35 4.22
-10 -13 -10 10.07 2.06
-10 -13 -10 4.97 2.40
10 -13 10 7.46 1.76
10 13 10 10.63 2.20
10 -13 10 11.45 1.92
10 -13 10 8.41 2.63
10 -13 11 42.07 4.70
10 -13 11 28.39 6.39
-10 -13 -11 28.97 7.61
-10 -13 -11 34.31 5.53
-10 -13 -11 32.63 3.45
10 -13 11 30.45 3.32
10 13 11 45.33 4.07
10 -13 12 37.00 4.36
10 -13 12 30.39 3.58
-10 -13 -12 25.47 4.55
10 13 12 40.36 3.97
10 13 13 33.33 3.72
10 -13 13 25.41 3.70
10 -13 13 21.48 3.04
-10 -13 -13 21.34 4.34
10 -13 13 23.70 3.85
10 13 13 16.45 3.15
-10 -13 -13 13.49 3.23
10 13 14 9.39 3.12
10 -13 14 10.40 2.89
10 -13 14 6.98 2.12
-10 -13 -14 8.46 2.79
10 -13 14 7.33 1.88
10 -13 14 6.65 2.02
10 13 14 5.22 2.49
10 13 14 7.95 1.87
10 -13 14 6.04 1.69
-10 -13 -14 5.54 2.35
10 -13 15 7.50 1.93
10 -13 15 7.99 1.95
10 -13 15 7.56 2.02
10 13 15 4.71 2.00
10 -13 15 9.42 2.52
10 -13 15 7.48 1.70
10 13 15 8.83 2.71
10 13 15 7.39 1.64
-10 -13 -15 4.26 2.02
10 13 16 6.43 2.11
10 -13 16 2.25 1.08
10 -13 16 2.66 1.45
10 -13 16 2.41 1.17
10 -13 16 3.82 1.69
10 -13 16 2.69 1.40
10 13 16 5.62 1.91
-10 -13 -16 2.74 1.78
10 13 17 1.68 1.34
10 13 17 0.42 0.69
10 -13 17 0.86 0.82
10 -13 17 0.97 0.82
10 -13 17 0.78 0.93
10 -13 17 1.03 0.61
10 13 17 2.01 1.31
10 -13 17 1.80 1.47
-10 -13 -17 0.90 1.31
10 13 18 3.75 1.47
10 13 18 0.53 0.68
10 -13 18 0.33 0.51
10 -13 18 0.62 0.75
10 -13 18 0.46 1.01
10 13 18 1.19 1.12
10 -13 18 0.72 1.18
-10 -13 -18 0.42 0.97
10 13 19 2.36 0.87
10 -13 19 0.72 0.48
-10 -13 -19 1.95 1.22
10 -13 19 1.85 0.90
10 -13 19 0.68 0.43
10 13 19 1.99 1.04
10 -13 19 0.77 0.88
10 13 20 1.99 0.69
10 -13 20 2.65 0.68
10 -13 20 3.12 0.86
10 13 20 3.29 0.78
10 -13 20 2.30 1.11
10 -13 21 10.51 1.56
10 -14 -21 3.98 1.05
-10 -14 21 2.90 0.75
-10 -14 20 -0.37 0.63
-10 -14 20 -0.01 0.43
10 -14 -20 1.21 0.58
-10 -14 20 0.56 0.36
10 -14 -20 -0.62 1.01
-10 -14 19 1.57 1.04
-10 -14 19 1.55 0.84
-10 14 19 2.23 1.01
-10 -14 19 1.09 0.65
10 -14 -19 1.84 1.53
-10 -14 18 0.06 0.76
-10 -14 18 -0.32 0.68
-10 -14 18 0.29 0.42
-10 14 18 0.76 1.01
10 -14 -18 0.38 1.04
-10 -14 17 2.48 1.60
10 -14 -17 1.93 1.24
-10 -14 17 2.04 0.82
-10 -14 17 2.38 1.33
10 -14 -17 3.80 1.72
-10 14 17 1.58 1.03
-10 -14 16 23.75 3.61
10 -14 -16 28.39 4.11
10 -14 -16 22.56 3.12
10 -14 -16 24.95 3.46
-10 -14 16 19.63 2.92
-10 -14 16 19.30 2.45
-10 14 16 26.06 3.47
10 -14 -15 1.86 1.36
10 -14 -15 3.39 1.72
-10 -14 15 1.59 1.27
-10 14 15 3.26 1.56
10 -14 -15 1.36 1.47
-10 -14 15 2.79 0.94
10 -14 -14 22.06 3.45
-10 -14 14 19.16 3.25
-10 -14 14 18.10 2.64
-10 14 14 22.64 3.66
10 -14 -14 22.26 3.90
10 -14 -13 44.87 4.84
-10 -14 13 41.63 4.42
10 -14 -13 35.43 3.40
-10 -14 13 36.71 3.52
10 -14 -12 29.75 4.00
10 -14 -12 28.24 4.09
-10 -14 12 27.41 3.60
10 -14 -12 23.17 2.87
-10 -14 12 24.59 3.04
10 -14 -12 27.96 4.33
-10 -14 11 6.96 3.85
10 -14 -11 10.33 2.43
-10 14 11 3.79 2.79
10 -14 -11 12.97 2.88
-10 -14 11 8.44 2.31
10 -14 -11 9.64 2.22
10 -14 -11 8.91 1.91
-10 -14 11 9.93 2.05
10 -14 -11 14.30 3.09
10 14 -11 5.43 3.32
-10 -14 10 190.42 17.65
-10 14 10 167.98 16.92
10 -14 -10 197.00 10.23
-10 -14 10 187.83 8.93
10 -14 -10 189.14 8.53
10 14 -10 197.03 17.60
-10 -14 10 177.97 7.51
10 -14 -10 207.25 11.09
-10 -14 9 3.81 2.34
-10 14 9 2.22 2.25
10 -14 -9 5.48 2.16
-10 -14 9 3.05 1.28
10 -14 -9 5.00 1.96
-10 -14 9 4.33 1.38
10 14 -9 4.71 2.28
10 -14 -9 2.74 1.67
-10 -14 8 1.51 2.29
-10 -14 8 1.06 0.79
-10 14 8 0.29 1.48
10 -14 -8 2.15 1.47
10 14 -8 0.01 1.92
-10 -14 8 0.67 0.88
10 -14 -8 1.77 0.96
10 -14 -8 0.92 0.98
-10 -14 8 0.98 0.64
10 -14 -8 2.58 1.56
-10 -14 7 468.97 25.66
-10 -14 7 363.67 10.35
-10 -14 7 411.94 13.66
-10 14 7 394.96 24.10
10 -14 -7 434.34 14.49
10 -14 -7 414.94 15.45
-10 -14 7 444.21 12.98
10 -14 -7 450.87 12.74
10 -14 -7 414.70 11.20
10 14 -7 491.09 25.65
-10 -14 6 -0.02 1.13
-10 14 6 0.04 2.37
10 14 -6 -0.49 1.65
-10 -14 5 217.83 16.78
-10 14 5 196.46 16.29
10 14 -5 223.17 15.89
10 14 -4 4.46 2.33
-10 -14 4 2.40 1.85
-10 14 4 4.82 3.11
-10 -14 3 106.93 11.65
-10 14 3 119.11 12.12
10 14 -3 125.95 11.35
-10 -14 2 0.94 1.47
-10 14 2 -0.83 1.98
10 14 -2 0.85 1.43
-10 -14 1 64.59 8.30
-10 14 1 68.52 9.21
10 14 -1 86.19 9.16
-10 -14 0 6.90 2.80
-10 14 0 3.83 2.28
10 14 0 9.96 3.17
-10 -14 -1 6.02 2.46
-10 14 -1 5.24 2.91
-10 -14 -1 7.20 3.11
-10 -14 -2 1.24 1.22
-10 14 -2 2.98 2.70
-10 -14 -2 1.55 2.01
-10 14 -3 4.88 2.93
-10 -14 -3 3.64 2.38
-10 14 -4 1.21 2.61
-10 -14 -4 2.02 1.40
-10 14 -5 1.92 1.97
-10 -14 -5 3.36 2.47
10 14 6 -0.27 1.46
-10 14 -6 1.56 1.81
10 -14 6 0.23 0.79
-10 -14 -6 0.48 1.56
10 -14 7 1.03 0.66
10 14 7 1.29 1.35
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10 -14 7 -0.53 0.91
-10 -14 -7 -1.05 2.39
10 -14 7 -0.85 0.87
10 -14 7 -0.34 0.76
10 -14 8 1.46 0.73
10 14 8 1.16 1.03
-10 14 -8 -1.53 2.44
-10 -14 -8 0.73 1.62
10 -14 8 0.32 0.71
-10 -14 -8 -0.54 1.23
10 14 8 0.67 0.56
10 -14 8 0.51 0.76
10 -14 8 0.68 0.92
10 -14 9 7.34 1.62
10 14 9 5.71 2.16
-10 14 -9 6.88 4.44
-10 -14 -9 5.45 3.22
-10 -14 -9 8.93 3.10
10 14 9 6.34 1.64
10 -14 9 9.65 2.58
10 14 10 8.30 2.32
-10 14 -10 14.92 6.05
10 -14 10 12.10 4.15
-10 -14 -10 7.98 3.28
-10 -14 -10 10.60 2.10
-10 -14 -10 7.71 2.59
10 -14 10 9.69 1.97
10 14 10 14.43 2.38
10 -14 10 13.13 2.00
10 -14 10 11.59 2.48
10 -14 11 33.90 4.41
10 -14 11 31.87 3.60
10 -14 11 30.80 6.82
10 -14 11 30.17 3.49
-10 -14 -11 32.65 5.22
-10 -14 -11 32.80 3.58
10 14 11 48.99 4.38
10 -14 11 27.74 3.66
-10 -14 -12 14.32 3.78
10 -14 12 18.11 3.06
10 -14 12 12.86 2.28
10 -14 12 15.17 2.62
-10 -14 -12 15.20 2.41
10 -14 12 14.80 2.41
10 14 12 20.53 3.00
-10 -14 -12 12.93 3.30
10 -14 13 22.31 3.38
-10 -14 -13 17.13 3.91
10 -14 13 19.50 2.89
10 -14 13 24.68 3.47
10 -14 13 27.74 3.90
10 14 13 30.95 3.41
10 -14 13 25.35 3.25
-10 -14 -13 19.40 3.81
10 -14 14 60.34 5.72
10 14 14 65.60 6.14
10 -14 14 63.73 5.26
10 -14 14 58.40 4.77
10 -14 14 59.78 5.04
-10 -14 -14 52.54 6.16
10 -14 14 64.41 4.88
-10 -14 -14 53.00 6.10
10 14 15 7.10 2.17
10 -14 15 5.14 1.56
10 -14 15 4.43 1.38
10 14 15 6.01 1.53
10 -14 15 3.47 1.26
10 14 15 5.21 1.79
10 -14 15 5.13 1.97
10 -14 15 4.60 1.40
-10 -14 -15 5.03 1.76
10 14 16 57.31 5.29
10 -14 16 44.91 3.85
10 -14 16 47.71 4.02
10 -14 16 51.12 4.32
10 -14 16 45.36 4.46
10 -14 16 48.98 3.77
10 14 16 51.20 3.89
10 -14 16 56.54 6.01
-10 -14 -16 47.14 5.29
10 14 17 30.84 3.71
10 14 17 34.47 2.99
10 -14 17 28.80 2.94
10 -14 17 29.68 3.04
10 -14 17 25.72 3.12
10 -14 17 28.71 2.69
10 14 17 29.95 2.85
10 -14 17 33.49 4.38
-10 -14 -17 28.85 3.70
10 14 18 54.00 4.34
10 -14 18 51.45 3.24
10 14 18 53.95 3.43
10 -14 18 52.57 3.58
10 -14 18 54.49 3.85
10 14 18 49.88 3.39
10 -14 18 59.70 5.47
-10 -14 -18 50.82 4.58
10 14 19 55.88 3.14
10 -14 19 55.53 3.26
10 -14 19 57.97 3.61
10 14 19 52.98 3.19
10 -14 19 64.11 5.13
10 14 20 0.95 0.38
10 -14 20 0.62 0.74
10 -14 20 2.28 0.58
10 -14 20 1.16 0.44
10 14 20 0.74 0.32
-10 -15 20 0.64 0.71
-10 -15 20 0.59 0.44
10 -15 -20 0.03 0.35
-10 -15 20 0.02 0.26
10 -15 -20 -0.02 0.71
-10 -15 19 3.13 1.18
-10 -15 19 2.65 0.98
10 -15 -19 2.14 1.33
-10 -15 19 2.62 0.84
-10 -15 18 -0.04 0.70
-10 -15 18 0.63 0.51
-10 -15 18 0.89 0.48
10 -15 -17 14.32 2.44
-10 -15 17 19.80 3.04
10 -15 -17 16.83 2.67
-10 -15 17 12.76 2.31
-10 -15 17 10.40 1.71
10 -15 -17 19.11 3.23
-10 -15 16 3.41 1.43
10 -15 -16 1.98 1.26
-10 -15 16 2.83 1.25
-10 -15 16 5.05 1.40
10 -15 -16 5.79 1.67
10 -15 -16 2.03 1.51
-10 -15 15 45.57 4.76
10 -15 -15 42.05 4.62
10 -15 -15 40.66 4.58
-10 -15 15 37.89 3.97
-10 -15 15 31.58 3.10
10 -15 -15 43.67 5.12
-10 -15 14 45.32 5.02
10 -15 -14 48.62 4.97
-10 -15 14 48.21 4.55
10 -15 -14 52.96 3.96
-10 -15 14 55.70 4.27
10 -15 -14 42.72 5.16
10 -15 -13 19.32 3.36
-10 -15 13 18.19 3.07
10 -15 -13 20.33 2.63
-10 -15 13 22.19 2.77
10 -15 -13 17.78 3.57
10 -15 -12 33.03 4.44
-10 -15 12 37.45 4.28
10 -15 -12 48.67 4.02
-10 -15 12 50.50 4.13
10 -15 -12 29.21 4.60
10 -15 -11 0.57 1.29
10 -15 -11 1.92 1.38
-10 -15 11 0.51 0.96
10 -15 -11 0.32 1.15
10 -15 -11 0.53 1.63
-10 -15 11 0.97 0.95
10 15 -11 -0.98 1.92
-10 -15 10 30.21 7.51
-10 -15 10 20.97 3.58
10 -15 -10 17.16 3.57
-10 15 10 26.39 6.78
10 -15 -10 9.97 2.92
-10 -15 10 23.25 3.42
10 -15 -10 22.64 3.40
10 15 -10 35.82 7.64
-10 -15 10 29.79 3.44
10 -15 -10 15.82 3.49
-10 -15 9 3.29 2.11
-10 -15 9 9.18 2.34
10 -15 -9 6.13 2.14
-10 15 9 3.32 3.07
10 -15 -9 8.39 2.63
-10 -15 9 6.00 1.69
10 -15 -9 7.30 1.96
10 -15 -9 4.91 1.59
10 15 -9 2.56 1.14
-10 -15 9 4.49 1.37
10 -15 -9 8.40 2.72
-10 -15 8 5.66 3.42
-10 -15 8 6.42 1.91
10 15 -8 4.13 2.14
-10 15 8 3.67 2.99
10 -15 -8 6.46 2.12
10 -15 -8 6.51 2.24
-10 -15 8 6.02 1.75
10 -15 -8 5.05 1.69
10 -15 -8 5.39 1.59
-10 -15 8 4.08 1.25
10 -15 -8 4.14 1.91
-10 -15 7 2.85 2.57
-10 -15 7 4.05 1.92
-10 15 7 1.00 1.69
10 -15 -7 2.97 1.78
10 -15 -7 3.65 1.69
-10 -15 7 2.16 1.41
10 -15 -7 4.44 2.04
10 -15 -7 3.74 1.49
-10 -15 7 2.40 1.20
10 15 -7 4.90 3.19
-10 -15 6 7.13 3.73
-10 15 6 4.70 2.95
10 -15 -6 5.77 1.78
10 -15 -6 5.13 1.91
10 15 -6 8.31 3.65
-10 -15 6 6.30 1.76
10 -15 -6 5.39 1.36
10 -15 -6 4.98 1.26
10 -15 -6 6.31 1.55
-10 -15 5 36.91 7.77
-10 15 5 32.47 7.34
10 15 -5 41.33 7.44
10 15 -4 9.57 3.09
-10 -15 4 7.80 3.30
-10 15 4 5.52 3.05
-10 -15 3 25.34 6.18
-10 15 3 19.50 5.22
10 15 -3 23.12 4.92
-10 -15 2 -1.48 2.02
-10 15 2 1.68 1.32
10 15 -2 1.45 1.19
-10 -15 1 83.61 9.75
-10 15 1 79.95 10.29
10 15 -1 89.42 9.63
-10 -15 0 36.81 6.49
-10 15 0 33.54 6.76
10 15 0 43.11 6.66
-10 -15 -1 38.01 6.34
-10 15 -1 34.16 6.57
-10 -15 -1 39.70 6.66
-10 -15 -2 1.09 1.16
-10 15 -2 2.00 1.83
-10 -15 -2 0.48 1.11
-10 15 -3 24.25 5.84
-10 -15 -3 24.50 5.39
-10 15 -4 3.43 2.96
-10 -15 -4 1.75 1.80
-10 15 -5 1.85 2.31
-10 -15 -5 1.84 1.31
10 15 6 8.42 2.40
-10 15 -6 7.15 4.04
10 -15 6 6.26 1.80
-10 -15 -6 5.03 2.72
10 -15 6 6.99 2.10
10 -15 6 5.28 1.55
10 -15 7 2.65 1.30
10 -15 7 1.72 0.77
10 15 7 2.41 1.46
-10 15 -7 0.92 2.73
-10 -15 -7 1.86 1.06
10 -15 7 2.53 1.09
10 -15 7 2.71 1.63
10 -15 7 2.17 1.27
10 -15 7 1.24 1.40
10 -15 8 1.49 0.82
10 15 8 0.83 1.09
-10 15 -8 1.33 1.80
-10 -15 -8 0.44 2.39
10 -15 8 1.15 0.61
-10 -15 -8 0.80 1.32
10 15 8 1.07 0.57
10 -15 8 2.04 0.96
10 -15 8 1.89 2.20
10 -15 8 1.96 1.02
10 15 9 49.84 5.60
-10 15 -9 44.35 9.59
-10 -15 -9 39.31 7.92
10 -15 9 58.05 5.24
-10 -15 -9 49.52 6.48
10 15 9 49.82 4.51
10 -15 9 47.80 3.89
10 -15 9 49.67 5.13
10 15 10 13.97 3.01
-10 -15 -10 13.56 3.66
-10 15 -10 9.36 4.23
10 -15 10 15.09 2.91
-10 -15 -10 8.58 3.86
10 -15 10 14.97 2.78
-10 -15 -10 14.93 2.41
10 15 10 17.99 2.62
10 -15 10 15.64 2.55
10 -15 10 13.69 2.17
10 -15 10 17.51 3.31
10 -15 11 61.51 5.58
-10 -15 -11 57.47 7.03
10 -15 11 44.13 4.33
10 -15 11 56.42 5.28
-10 -15 -11 50.33 4.54
10 -15 11 48.92 4.46
10 -15 11 45.61 4.66
10 -15 12 30.87 4.03
10 -15 12 26.93 3.15
10 -15 12 26.40 3.43
10 -15 12 29.10 3.72
-10 -15 -12 24.94 4.69
-10 -15 -12 29.02 3.30
10 15 12 36.35 3.82
10 -15 12 31.11 3.64
10 -15 12 24.13 3.20
-10 -15 -12 24.64 4.03
10 -15 13 0.07 1.15
10 -15 13 0.34 0.72
10 -15 13 0.66 0.80
-10 -15 -13 2.82 1.75
10 -15 13 0.86 1.26
10 -15 13 2.17 1.06
10 15 13 1.03 0.73
10 -15 13 0.51 0.66
-10 -15 -13 1.38 1.60
10 15 14 35.55 4.84
10 -15 14 32.48 3.93
10 -15 14 28.23 3.40
10 -15 14 32.36 3.98
-10 -15 -14 28.89 4.72
10 -15 14 30.70 4.29
10 -15 14 32.38 3.65
-10 -15 -14 29.28 4.71
10 15 15 6.31 2.04
10 -15 15 2.14 0.93
10 -15 15 2.90 1.24
10 -15 15 4.00 1.22
10 -15 15 4.59 1.60
10 -15 15 2.89 1.51
10 15 15 4.05 1.38
10 -15 15 2.84 1.63
-10 -15 -15 3.65 1.45
10 15 16 6.34 2.15
10 -15 16 3.28 1.18
10 15 16 2.88 1.21
10 -15 16 2.35 1.31
10 -15 16 3.74 1.57
10 -15 16 1.10 1.08
10 15 16 4.58 1.47
10 -15 16 3.44 1.16
10 -15 16 4.01 2.04
-10 -15 -16 3.18 1.73
10 15 17 1.94 1.24
10 15 17 2.33 0.81
10 -15 17 1.14 0.59
10 -15 17 2.67 1.21
10 -15 17 0.88 0.78
10 -15 17 2.58 0.96
10 15 17 2.26 1.11
10 -15 17 2.76 1.40
-10 -15 -17 1.32 1.34
10 15 18 3.07 1.27
10 15 18 3.26 1.02
10 -15 18 1.85 0.79
10 -15 18 1.93 1.03
10 -15 18 2.35 0.84
10 15 18 4.03 1.10
10 -15 18 1.80 1.19
-10 -15 -18 1.43 1.37
10 -15 19 10.79 1.35
10 15 19 12.73 1.47
10 -15 19 12.45 1.72
10 -15 19 8.91 1.14
10 15 19 11.84 1.56
10 -15 19 12.28 2.35
10 15 20 -0.43 0.38
10 -15 20 -0.06 0.37
10 15 20 0.30 0.40
10 -15 20 0.79 0.77
10 -16 -20 0.26 0.61
-10 -16 20 1.13 0.60
10 -16 -20 0.64 0.46
-10 -16 20 1.08 0.39
-10 -16 19 44.56 3.36
-10 -16 19 41.35 2.83
-10 -16 19 48.87 2.68
10 -16 -19 42.09 3.79
-10 -16 18 7.34 1.62
10 -16 -18 6.92 1.70
-10 -16 18 12.31 1.54
-10 -16 18 9.41 1.64
-10 -16 17 50.85 4.47
10 -16 -17 46.49 4.27
10 -16 -17 32.78 3.39
-10 -16 17 50.62 3.98
-10 -16 17 57.43 3.66
10 -16 -17 41.20 4.50
-10 -16 16 1.96 1.31
10 -16 -16 2.26 1.24
-10 -16 16 0.58 1.01
10 -16 -16 0.88 0.99
10 -16 -16 -0.07 1.19
-10 -16 16 1.75 0.90
-10 -16 15 47.97 5.04
10 -16 -15 52.82 5.08
-10 -16 15 51.78 4.59
10 -16 -15 37.23 4.34
10 -16 -15 46.92 5.30
-10 -16 14 12.65 3.07
10 -16 -14 13.88 2.95
-10 -16 14 16.39 2.95
10 -16 -14 23.00 2.62
-10 -16 14 24.21 2.87
10 -16 -14 13.10 3.15
-10 -16 13 8.44 2.22
10 -16 -13 9.19 2.64
-10 -16 13 8.44 2.17
10 -16 -13 14.65 2.28
-10 -16 13 13.55 2.20
10 -16 -13 6.82 2.83
-10 -16 12 6.73 2.22
10 -16 -12 7.80 2.41
-10 -16 12 6.25 2.03
10 -16 -12 13.92 2.28
-10 -16 12 11.84 2.19
10 -16 -12 6.91 2.43
-10 -16 11 1.76 1.33
10 -16 -11 3.09 1.63
10 -16 -11 2.14 1.53
-10 -16 11 4.20 1.86
10 -16 -11 5.46 1.80
-10 -16 11 4.66 1.38
10 -16 -11 4.35 2.42
-10 -16 10 1.04 1.85
10 16 -10 4.90 3.05
-10 -16 10 1.98 2.04
10 -16 -10 3.97 2.16
-10 16 10 4.99 3.11
10 -16 -10 1.94 1.76
-10 -16 10 5.35 1.67
-10 -16 10 4.43 1.81
10 -16 -10 5.29 2.30
10 -16 -10 2.26 1.95
-10 -16 9 2.19 2.55
-10 -16 9 1.47 1.07
10 -16 -9 2.41 1.46
-10 16 9 -1.42 2.88
10 -16 -9 0.58 0.87
-10 -16 9 0.64 1.28
10 -16 -9 0.95 0.93
10 -16 -9 1.48 1.03
10 16 -9 0.94 2.55
-10 -16 9 1.34 1.01
10 -16 -9 0.55 1.39
-10 -16 8 2.16 2.51
-10 -16 8 3.06 1.78
10 16 -8 0.05 1.20
-10 16 8 0.37 3.10
10 -16 -8 0.85 1.37
10 -16 -8 1.86 1.53
-10 -16 8 1.59 0.97
10 -16 -8 3.07 1.74
10 -16 -8 2.61 1.31
-10 -16 8 1.11 0.86
10 -16 -8 0.15 1.21
-10 -16 7 1.90 1.08
-10 -16 7 1.71 1.48
-10 16 7 1.05 2.39
10 -16 -7 1.81 1.71
10 -16 -7 0.31 0.94
-10 -16 7 2.13 1.25
10 -16 -7 1.84 1.55
10 -16 -7 1.19 1.00
-10 -16 7 0.99 1.03
10 16 -7 -1.21 1.74
-10 -16 6 0.16 1.74
-10 -16 6 -0.32 1.11
-10 16 6 -0.94 2.41
10 -16 -6 -1.22 0.80
10 -16 -6 1.69 1.58
10 16 -6 3.15 2.18
-10 -16 6 0.43 0.77
10 -16 -6 -0.31 0.68
10 -16 -6 0.85 0.77
10 -16 -6 1.62 0.97
-10 -16 6 0.39 0.79
-10 -16 5 8.54 2.77
-10 -16 5 2.89 2.18
-10 16 5 1.33 2.11
10 16 -5 0.70 1.86
10 -16 -5 2.26 1.45
10 -16 -5 4.86 1.68
-10 -16 5 2.31 1.35
10 -16 -5 3.43 1.60
10 -16 -5 1.39 0.86
10 -16 -5 1.90 1.12
10 -16 -5 0.98 0.71
10 16 -4 4.52 2.32
-10 -16 4 6.34 3.63
-10 16 4 0.80 2.36
-10 -16 3 4.53 3.32
-10 16 3 5.25 3.33
10 16 -3 6.32 2.69
-10 -16 2 10.52 3.79
-10 16 2 9.17 3.76
10 16 -2 10.24 3.55
-10 -16 1 15.70 4.28
-10 16 1 16.72 4.95
10 16 -1 12.87 3.63
-10 -16 0 181.00 14.17
-10 16 0 179.69 15.47
10 16 0 174.64 13.44
-10 -16 -1 9.89 3.09
-10 16 -1 9.84 4.14
-10 -16 -1 11.03 3.26
-10 16 -2 87.39 11.40
-10 -16 -2 91.91 10.16
-10 16 -3 22.07 5.40
-10 -16 -3 23.56 5.16
-10 16 -4 180.33 16.22
-10 -16 -4 175.12 14.22
10 16 5 25.60 3.60
-10 16 -5 41.26 8.34
-10 -16 -5 41.19 7.22
10 -16 5 32.00 3.98
10 -16 5 33.61 3.16
10 -16 5 22.13 3.35
10 16 6 5.01 1.61
-10 16 -6 4.63 2.37
-10 -16 -6 7.29 3.16
10 -16 6 7.40 3.08
10 -16 6 6.67 2.03
10 -16 6 5.59 1.49
10 -16 7 118.32 5.66
10 16 7 135.32 8.51
-10 16 -7 133.10 15.40
-10 -16 -7 126.16 13.23
10 -16 7 132.85 7.39
-10 -16 -7 153.87 10.92
10 -16 7 152.18 8.76
10 -16 7 130.94 8.19
10 -16 7 125.15 6.52
10 -16 7 119.31 12.41
10 -16 7 122.52 7.29
10 -16 8 1.41 1.06
10 -16 8 0.92 0.72
10 16 8 0.60 1.30
-10 16 -8 -2.02 2.60
-10 -16 -8 0.01 1.39
10 -16 8 0.22 0.87
-10 -16 -8 4.33 2.00
10 16 8 0.53 0.54
10 -16 8 0.79 0.99
10 -16 8 2.58 1.80
10 -16 8 1.81 1.61
10 16 9 220.36 11.18
-10 16 -9 183.96 20.09
-10 -16 -9 157.56 15.67
10 16 9 246.81 9.13
10 -16 9 244.19 10.45
-10 -16 -9 250.36 14.19
10 -16 9 261.93 14.16
10 -16 9 191.91 7.43
10 -16 9 240.75 10.47
10 16 10 35.56 4.72
-10 16 -10 23.54 7.55
10 -16 10 41.98 4.81
-10 -16 -10 44.80 6.38
-10 -16 -10 20.81 5.58
10 -16 10 41.60 4.52
-10 -16 -10 37.04 3.86
10 16 10 45.92 4.05
10 -16 10 45.37 5.94
-10 -16 -10 43.54 5.38
10 -16 10 42.36 4.05
10 -16 10 45.77 4.79
10 -16 11 40.56 4.74
10 -16 11 37.37 4.01
10 -16 11 38.42 4.33
-10 -16 -11 31.19 5.12
-10 -16 -11 39.98 3.91
10 -16 11 40.61 4.01
10 16 11 53.32 4.75
10 -16 11 39.22 4.36
10 -16 11 43.80 6.01
-10 -16 -11 39.95 5.39
10 -16 11 52.16 5.12
10 -16 12 8.95 1.90
10 -16 12 8.33 2.08
10 -16 12 6.86 2.13
10 -16 12 6.48 1.71
10 16 12 12.89 2.18
10 -16 12 8.05 2.04
-10 -16 -12 10.04 2.05
10 -16 12 6.96 2.13
-10 -16 -12 5.87 2.60
10 -16 12 10.37 2.22
10 -16 12 11.65 3.38
-10 -16 -12 5.98 2.08
10 -16 13 6.95 1.96
-10 -16 -13 3.80 1.31
10 -16 13 3.86 1.33
10 -16 13 4.08 1.43
10 -16 13 5.99 2.05
10 -16 13 5.52 1.72
-10 -16 -13 3.12 2.08
10 -16 13 4.61 1.42
10 -16 13 5.92 1.62
10 -16 13 7.51 2.99
-10 -16 -13 2.52 1.54
10 16 14 13.48 3.08
10 -16 14 11.19 2.37
10 -16 14 7.50 2.00
10 -16 14 9.73 2.21
10 -16 14 7.72 2.11
10 -16 14 9.90 2.04
10 -16 14 8.54 2.77
-10 -16 -14 8.65 2.71
10 16 15 4.27 2.01
10 16 15 3.38 1.09
10 -16 15 3.50 1.27
10 -16 15 2.61 1.09
10 -16 15 3.14 1.38
10 -16 15 2.02 1.20
10 -16 15 2.86 1.20
10 -16 15 2.29 1.87
-10 -16 -15 1.21 1.46
10 16 16 2.15 1.88
10 -16 16 0.74 0.76
10 -16 16 1.09 1.25
10 16 16 1.01 0.82
10 -16 16 0.87 0.83
10 -16 16 1.24 0.76
10 16 16 2.13 1.00
10 -16 16 1.43 1.00
10 -16 16 -0.02 1.41
-10 -16 -16 2.93 1.81
10 16 17 2.46 1.11
10 -16 17 0.00 0.63
10 16 17 3.10 1.10
10 -16 17 1.77 0.83
10 -16 17 2.22 1.08
10 -16 17 1.03 0.73
10 16 17 1.43 0.97
10 -16 17 0.54 1.22
-10 -16 -17 0.12 1.07
10 16 18 -0.63 1.38
10 16 18 2.12 0.70
10 -16 18 2.36 0.82
10 -16 18 1.73 0.81
10 -16 18 0.97 0.87
10 -16 18 1.86 0.74
10 16 18 1.91 0.77
10 16 19 0.75 0.51
10 -16 19 -0.19 0.45
10 -16 19 0.53 0.54
10 -16 19 -0.44 0.41
10 16 19 -0.14 0.51
10 -16 19 0.27 0.67
10 16 20 0.08 0.24
10 -16 20 -1.05 0.84
-10 -17 20 5.69 1.06
10 -17 -20 2.80 0.83
-10 -17 19 1.04 0.80
10 -17 -19 -0.15 0.79
-10 -17 19 0.62 0.50
10 -17 -19 1.86 0.70
-10 -17 19 0.93 0.52
-10 -17 18 0.85 0.87
-10 -17 18 0.68 0.68
10 -17 -18 1.31 1.07
-10 -17 18 2.96 0.83
-10 -17 17 22.49 2.91
10 -17 -17 23.51 2.98
-10 -17 17 15.97 2.32
-10 -17 17 17.85 2.10
10 -17 -17 18.62 2.56
10 -17 -17 25.85 3.62
-10 -17 16 0.75 1.19
10 -17 -16 -0.67 0.86
-10 -17 16 1.76 1.09
-10 -17 16 1.06 0.53
-10 -17 16 0.14 0.75
10 -17 -16 0.98 0.93
10 -17 -16 3.42 1.68
-10 -17 15 29.16 3.83
10 -17 -15 38.11 4.42
-10 -17 15 29.78 3.47
10 -17 -15 28.22 2.75
-10 -17 15 30.28 2.90
10 -17 -15 37.27 4.33
10 -17 -15 39.16 4.67
-10 -17 14 9.71 2.66
10 -17 -14 11.81 2.46
-10 -17 14 9.54 1.76
-10 -17 14 10.96 2.46
10 -17 -14 10.13 1.80
10 -17 -14 11.96 2.83
-10 -17 13 32.78 4.34
10 -17 -13 33.50 4.32
-10 -17 13 32.00 3.70
10 -17 -13 38.47 3.53
-10 -17 13 33.09 3.36
10 -17 -13 30.10 4.44
-10 -17 12 1.82 1.39
10 -17 -12 6.36 2.27
-10 -17 12 3.94 1.60
10 -17 -12 1.95 1.21
10 -17 -12 4.44 1.44
10 -17 -12 1.58 2.15
-10 -17 12 3.98 1.16
-10 -17 11 17.46 3.29
10 -17 -11 22.75 3.94
-10 -17 11 19.42 2.89
10 -17 -11 27.95 3.52
-10 -17 11 25.83 2.95
10 -17 -11 18.68 3.80
-10 -17 10 29.65 4.24
10 -17 -10 31.19 4.45
10 -17 -10 21.49 3.80
-10 -17 10 28.01 3.87
10 -17 -10 37.90 4.30
10 17 -10 33.82 7.76
-10 -17 10 39.79 3.84
10 -17 -10 27.47 4.27
-10 -17 9 -0.23 2.43
-10 -17 9 1.30 1.41
10 -17 -9 1.14 1.14
-10 17 9 0.07 1.20
10 -17 -9 1.12 1.22
-10 -17 9 0.89 1.24
10 -17 -9 0.30 0.83
10 -17 -9 -0.27 0.79
10 17 -9 1.73 2.57
-10 -17 9 0.79 0.90
10 -17 -9 -1.43 1.43
-10 -17 8 10.01 4.40
-10 -17 8 12.85 2.81
10 17 -8 14.98 5.52
-10 17 8 11.66 4.80
10 -17 -8 11.91 2.96
10 -17 -8 8.61 2.61
-10 -17 8 9.97 2.28
10 -17 -8 16.39 2.81
10 -17 -8 13.60 2.32
-10 -17 8 12.93 2.30
10 -17 -8 8.45 2.45
-10 -17 7 37.27 8.43
-10 -17 7 48.66 5.47
-10 17 7 27.91 7.50
10 -17 -7 47.02 5.58
10 -17 -7 53.30 5.68
-10 -17 7 43.74 4.59
10 -17 -7 53.05 4.99
10 -17 -7 39.18 3.98
-10 -17 7 36.45 3.76
10 17 -7 35.05 7.69
-10 -17 6 0.61 1.19
-10 -17 6 0.97 0.85
-10 17 6 2.97 1.95
10 -17 -6 0.93 0.82
10 -17 -6 4.19 2.42
10 17 -6 1.28 1.30
-10 -17 6 -0.98 1.03
10 -17 -6 3.84 1.52
10 -17 -6 -0.86 1.03
10 -17 -6 0.30 0.54
-10 -17 6 2.29 1.17
-10 -17 6 -0.38 0.74
-10 -17 5 41.23 8.18
-10 -17 5 47.08 5.29
-10 17 5 29.11 7.37
10 -17 -5 47.92 5.51
10 -17 -5 50.99 5.38
-10 -17 5 25.20 3.30
-10 -17 5 32.03 3.68
-10 -17 5 40.74 4.45
10 -17 -5 56.82 4.96
10 -17 -5 34.99 3.70
10 -17 -5 31.34 3.57
10 -17 -5 39.66 3.98
10 17 -5 32.05 7.16
-10 -17 5 63.48 6.80
-10 -17 4 -0.52 2.00
-10 17 4 -1.25 1.54
10 -17 -4 0.86 1.05
-10 -17 4 -0.10 1.28
10 -17 -4 1.03 1.22
-10 -17 4 0.20 0.79
10 -17 -4 -1.16 0.82
10 -17 -4 1.01 0.57
10 -17 -4 1.24 0.75
10 -17 -4 0.50 0.63
-10 -17 4 -0.41 0.57
10 17 -4 0.53 1.63
-10 -17 3 4.40 1.57
-10 -17 3 2.41 2.21
-10 17 3 2.98 2.23
-10 -17 3 3.56 1.45
10 -17 -3 4.89 1.60
10 -17 -3 2.63 0.98
10 17 -3 -0.22 2.29
-10 -17 2 29.92 6.46
-10 17 2 27.67 6.48
10 17 -2 32.84 6.31
-10 -17 1 8.17 3.59
-10 17 1 9.08 3.94
10 17 -1 5.55 2.66
-10 -17 0 55.88 8.21
-10 17 0 53.57 8.73
10 17 0 63.47 8.27
-10 -17 -1 6.10 2.69
-10 17 -1 5.15 2.45
-10 -17 -1 7.55 2.66
-10 17 -2 71.49 10.67
-10 -17 -2 88.38 10.59
10 17 3 0.19 0.84
-10 17 -3 -1.46 2.08
10 -17 3 2.32 1.35
-10 -17 -3 -0.37 0.94
-10 -17 -3 0.87 1.05
10 -17 3 1.27 1.42
10 17 4 17.30 3.24
-10 17 -4 21.88 6.14
-10 -17 -4 24.33 5.80
10 -17 4 18.26 3.26
10 -17 4 19.56 3.48
-10 -17 -4 24.82 3.18
10 -17 4 22.51 3.49
10 -17 4 16.59 3.05
10 -17 4 22.40 2.87
10 17 5 1.20 1.02
-10 17 -5 3.11 2.11
10 -17 5 2.44 0.78
-10 -17 -5 2.61 2.12
10 -17 5 6.53 2.44
-10 -17 -5 2.71 2.12
10 -17 5 0.94 1.24
10 -17 5 1.53 1.09
10 -17 6 -0.28 0.87
-10 -17 -6 1.69 1.76
10 17 6 -0.56 1.32
-10 17 -6 -0.31 1.90
10 -17 6 0.25 0.63
-10 -17 -6 0.26 1.20
10 -17 6 -0.15 0.86
10 -17 6 0.62 2.81
10 -17 6 -0.40 0.88
10 -17 6 -0.08 0.75
10 -17 6 -0.90 2.11
10 -17 7 12.32 2.54
10 -17 7 8.79 1.59
-10 -17 -7 17.18 3.95
10 17 7 12.13 3.06
-10 17 -7 9.21 5.17
-10 -17 -7 10.42 3.91
10 -17 7 10.09 2.08
10 -17 7 10.94 2.45
10 -17 7 11.73 2.82
10 -17 7 12.06 2.39
10 -17 7 8.39 3.60
10 -17 8 -0.19 0.98
10 -17 8 0.47 0.45
10 17 8 1.54 1.48
-10 17 -8 -2.70 3.04
-10 -17 -8 -0.59 1.97
10 -17 8 -0.23 0.69
-10 -17 -8 0.90 1.43
10 -17 8 2.22 1.81
10 -17 8 0.61 0.62
10 -17 8 -0.65 1.31
10 17 9 49.72 5.66
-10 17 -9 35.15 8.45
-10 -17 -9 38.90 7.92
10 -17 9 54.41 5.33
-10 -17 -9 45.50 6.39
10 -17 9 50.24 4.81
-10 -17 -9 58.92 4.81
10 17 9 54.80 4.63
10 -17 9 46.65 6.22
-10 -17 -9 40.82 5.15
10 -17 9 54.26 5.18
10 17 10 15.81 3.38
10 -17 10 23.32 3.58
-10 -17 -10 18.52 4.23
10 -17 10 20.37 3.20
10 -17 10 18.55 3.73
-10 -17 -10 20.70 3.00
10 -17 10 18.29 2.68
10 17 10 22.59 3.21
-10 -17 -10 17.87 3.62
10 -17 10 20.78 3.18
10 -17 11 33.91 4.44
10 -17 11 29.82 3.59
10 -17 11 30.53 3.97
-10 -17 -11 38.81 3.96
10 17 11 43.97 4.28
10 -17 11 33.17 3.68
10 -17 11 30.81 3.66
10 -17 11 32.48 4.00
-10 -17 -11 33.42 5.86
10 -17 11 37.23 5.59
-10 -17 -11 31.95 4.74
10 -17 11 39.95 4.51
10 -17 12 8.72 2.32
10 -17 12 5.53 1.55
10 -17 12 8.68 2.14
-10 -17 -12 8.32 2.98
-10 -17 -12 7.20 1.69
10 17 12 8.63 1.86
10 -17 12 6.98 1.84
10 -17 12 7.67 2.00
10 -17 12 5.80 1.60
10 -17 12 7.07 2.77
-10 -17 -12 8.23 2.60
10 -17 13 40.99 4.70
-10 -17 -13 33.82 3.52
10 -17 13 40.93 4.14
10 -17 13 38.61 3.76
10 -17 13 39.55 4.35
-10 -17 -13 41.39 5.87
-10 -17 -13 41.81 3.83
10 -17 13 43.21 4.15
10 -17 13 38.80 4.15
10 -17 13 52.16 6.32
-10 -17 -13 35.65 5.09
10 17 14 12.30 3.31
10 -17 14 11.83 2.45
10 -17 14 11.91 2.29
10 -17 14 12.10 2.18
10 -17 14 12.32 2.60
10 -17 14 12.21 3.14
-10 -17 -14 12.53 3.05
10 17 15 0.32 1.30
10 -17 15 -0.64 0.86
10 -17 15 0.34 0.68
10 -17 15 0.48 0.73
10 -17 15 -0.27 0.73
10 17 15 0.73 0.70
10 -17 15 0.24 1.04
-10 -17 -15 -1.49 1.52
10 17 16 2.62 1.81
10 -17 16 3.14 1.25
10 17 16 -0.13 0.66
10 -17 16 0.58 0.68
10 -17 16 0.96 1.04
10 -17 16 0.31 0.71
10 17 16 3.49 1.44
10 -17 16 3.26 1.85
-10 -17 -16 -0.64 1.48
10 17 17 12.46 2.38
10 17 17 12.33 1.82
10 -17 17 11.40 1.84
10 -17 17 11.10 1.90
10 -17 17 11.09 1.66
10 17 17 12.03 1.81
10 -17 17 9.21 2.20
-10 -17 -17 7.57 2.11
10 17 18 1.87 1.10
10 17 18 2.21 0.79
10 -17 18 1.89 0.75
10 -17 18 1.50 0.77
10 -17 18 0.70 0.51
10 17 18 1.42 0.66
10 -17 18 1.30 1.13
10 17 19 4.95 0.81
10 -17 19 4.99 0.88
10 -17 19 4.24 0.92
10 -17 19 3.33 0.62
10 17 19 4.36 0.86
10 -17 19 4.13 1.20
-10 -17 -20 9.36 1.43
10 -17 20 12.06 1.27
10 17 20 10.20 1.09
10 -17 20 10.25 1.56
-10 -18 20 0.98 0.46
10 -18 -20 0.72 0.38
-10 -18 19 1.78 0.85
-10 -18 19 0.63 0.39
10 -18 -19 -0.26 0.45
-10 -18 19 1.45 0.51
10 -18 -19 1.70 0.93
-10 -18 18 0.75 0.69
-10 -18 18 1.72 0.76
-10 -18 18 0.88 0.56
10 -18 -18 1.79 1.06
-10 -18 17 1.09 0.96
10 -18 -17 0.81 0.84
-10 -18 17 0.03 0.48
10 -18 -17 1.71 0.81
-10 -18 17 0.81 0.51
10 -18 -17 -0.20 0.93
-10 -18 16 1.82 1.15
10 -18 -16 1.32 1.08
10 -18 -16 2.58 1.59
-10 -18 16 1.13 0.85
-10 -18 16 1.67 0.71
10 -18 -16 1.26 1.00
10 -18 -15 0.06 1.03
-10 -18 15 2.80 1.60
10 -18 -15 2.01 1.54
-10 -18 15 1.57 1.08
10 -18 -15 2.87 0.90
-10 -18 15 2.90 1.04
10 -18 -15 2.37 1.46
-10 -18 15 0.53 1.12
-10 -18 14 38.33 4.49
10 -18 -14 42.62 4.68
-10 -18 14 29.43 3.47
10 -18 -14 26.88 2.84
-10 -18 14 42.06 4.80
-10 -18 14 23.95 2.78
10 -18 -14 39.10 4.74
-10 -18 13 11.62 2.55
10 -18 -13 16.06 2.98
-10 -18 13 8.12 1.90
10 -18 -13 6.78 1.58
-10 -18 13 5.21 1.42
10 -18 -13 17.50 3.44
-10 -18 12 107.99 7.40
10 -18 -12 106.68 7.64
-10 -18 12 100.75 6.53
10 -18 -12 98.32 5.77
10 -18 -12 100.91 5.67
-10 -18 12 86.74 5.43
10 -18 -12 106.26 8.11
-10 -18 11 126.38 8.22
10 -18 -11 129.73 8.32
-10 -18 11 116.19 7.26
10 -18 -11 116.99 6.52
10 -18 -11 112.35 6.03
-10 -18 11 101.42 5.74
10 -18 -11 132.88 8.93
-10 -18 10 244.49 11.23
10 -18 -10 234.83 11.15
10 -18 -10 227.78 11.29
-10 -18 10 230.37 10.11
10 -18 -10 225.75 9.36
-10 -18 10 219.94 8.41
10 -18 -10 221.39 11.49
-10 -18 9 12.51 4.83
-10 -18 9 16.39 2.88
10 -18 -9 13.34 2.83
-10 18 9 11.08 4.56
10 -18 -9 14.08 2.93
-10 -18 9 14.71 2.47
10 -18 -9 16.47 2.69
10 -18 -9 17.05 2.40
-10 -18 9 17.97 2.54
10 18 -9 14.54 4.60
10 -18 -9 13.28 2.80
-10 -18 8 3.44 2.58
10 18 -8 3.01 2.57
-10 -18 8 2.47 1.49
-10 18 8 -0.15 1.69
10 -18 -8 3.09 1.77
10 -18 -8 3.68 1.54
-10 -18 8 3.24 1.61
10 -18 -8 2.74 1.38
10 -18 -8 3.90 1.28
-10 -18 8 2.38 1.83
-10 -18 8 2.59 1.00
-10 -18 7 238.75 19.87
-10 -18 7 222.10 8.58
-10 -18 7 225.72 12.40
-10 -18 7 249.20 11.08
-10 18 7 201.73 18.66
10 -18 -7 233.12 10.93
10 -18 -7 211.87 10.87
-10 -18 7 221.03 9.88
10 -18 -7 246.08 9.70
10 -18 -7 225.66 8.32
10 18 -7 254.49 19.56
-10 -18 6 54.51 9.31
-10 -18 6 55.48 5.21
-10 18 6 44.94 8.97
10 -18 -6 52.43 5.19
10 -18 -6 47.78 5.34
-10 -18 6 59.07 6.15
-10 -18 6 48.71 4.38
10 -18 -6 56.62 4.69
10 -18 -6 53.14 4.02
10 -18 -6 52.41 4.03
10 -18 -6 45.30 3.87
-10 -18 6 47.22 4.01
10 18 -6 49.42 8.54
-10 -18 5 451.23 26.07
-10 -18 5 386.30 13.89
-10 18 5 406.11 26.01
10 -18 -5 417.08 14.58
10 -18 -5 389.76 14.80
-10 -18 5 411.63 11.88
-10 -18 5 398.82 13.05
10 -18 -5 474.17 13.05
10 -18 -5 476.18 11.94
10 -18 -5 437.40 11.75
10 -18 -5 477.75 11.83
10 18 -5 503.30 26.38
-10 -18 5 431.74 11.94
-10 -18 5 395.45 15.81
-10 -18 4 0.67 1.10
-10 -18 4 2.96 2.37
-10 -18 4 2.28 1.23
-10 18 4 3.19 2.66
10 -18 -4 1.55 0.89
-10 -18 4 2.48 1.01
-10 -18 4 2.27 1.09
10 -18 -4 2.65 1.34
10 -18 -4 3.54 1.18
10 -18 -4 3.47 1.10
10 -18 -4 3.04 1.27
-10 -18 4 3.78 1.27
10 18 -4 4.08 2.70
-10 -18 3 58.41 9.14
-10 18 3 52.29 9.38
10 -18 -3 51.50 5.34
-10 -18 3 62.62 4.68
-10 -18 3 50.54 5.56
10 18 -3 63.36 8.99
-10 -18 3 57.84 4.83
10 -18 -3 53.32 4.06
10 -18 -3 67.23 4.41
10 -18 -3 66.98 4.80
10 -18 -3 68.90 4.32
-10 -18 3 61.49 4.47
-10 -18 2 84.55 10.71
-10 18 2 76.84 10.75
10 -18 -2 61.49 5.87
-10 -18 2 82.90 5.64
10 18 -2 97.26 10.72
-10 -18 2 81.51 5.66
10 -18 -2 76.39 4.76
10 -18 -2 93.91 5.25
10 -18 -2 89.63 5.59
10 -18 -2 95.30 5.12
-10 -18 2 82.32 5.20
-10 -18 2 61.23 6.29
-10 -18 1 2.54 1.60
-10 18 1 2.38 2.16
10 -18 -1 4.21 1.82
-10 -18 1 3.25 1.17
-10 -18 1 2.12 0.80
10 -18 -1 3.70 1.05
10 -18 -1 3.12 1.23
10 18 -1 2.88 1.78
-10 -18 1 3.09 1.32
-10 -18 0 2.31 1.90
-10 18 0 2.78 2.60
10 -18 0 2.49 0.96
-10 -18 0 2.93 1.12
-10 -18 0 4.12 1.46
10 18 0 4.94 2.13
10 -18 0 3.03 1.02
10 -18 0 3.91 1.39
-10 -18 0 3.16 1.70
-10 -18 -1 0.11 1.31
-10 18 -1 1.77 2.41
10 -18 1 -0.37 0.82
-10 -18 -1 0.23 0.68
-10 -18 -1 -0.23 0.64
10 -18 1 -0.28 0.80
-10 -18 -1 0.31 1.43
-10 -18 -1 -1.03 1.38
10 -18 1 1.69 1.37
10 18 2 16.09 3.42
-10 18 -2 20.19 5.87
10 -18 2 16.37 3.14
10 -18 2 14.06 2.90
-10 -18 -2 28.63 6.30
-10 -18 -2 27.10 3.31
-10 -18 -2 25.96 3.33
10 -18 2 26.31 2.86
10 -18 2 13.86 3.25
10 -18 2 25.54 3.13
10 18 3 -0.38 1.43
-10 18 -3 0.93 1.75
10 -18 3 -1.62 1.15
10 -18 3 -0.70 1.17
-10 -18 -3 0.57 0.84
-10 -18 -3 1.36 1.14
10 -18 3 0.46 0.44
-10 -18 -3 -0.87 2.20
10 -18 3 1.51 1.61
10 -18 3 -0.55 1.27
10 -18 3 0.31 0.62
10 18 4 1.45 1.60
-10 18 -4 3.02 3.10
10 -18 4 2.12 1.67
-10 -18 -4 4.21 1.51
10 -18 4 2.71 0.97
-10 -18 -4 2.28 2.05
10 -18 4 1.62 1.60
-10 -18 -4 2.44 1.84
10 -18 4 3.02 1.45
10 18 5 -1.96 1.42
-10 18 -5 -0.84 1.80
10 -18 5 0.06 0.94
10 -18 5 0.45 0.59
-10 -18 -5 1.63 2.05
10 -18 5 2.01 2.19
-10 -18 -5 -0.18 1.69
10 -18 5 0.43 0.72
10 -18 6 1.46 0.88
10 18 6 2.32 1.58
-10 18 -6 1.39 2.06
-10 -18 -6 -0.14 0.96
10 -18 6 0.17 0.60
10 -18 6 6.12 2.41
-10 -18 -6 0.08 1.50
10 -18 6 0.25 2.10
10 -18 6 -0.23 1.24
10 -18 6 -0.05 0.77
10 -18 6 -0.26 1.22
10 -18 7 -0.23 0.74
10 -18 7 0.03 0.45
10 18 7 -0.40 1.17
-10 18 -7 -0.58 2.06
-10 -18 -7 1.16 1.36
10 -18 7 1.52 1.06
-10 -18 -7 1.98 1.62
10 -18 7 1.59 2.21
10 -18 7 1.37 1.11
10 -18 7 0.26 1.35
10 -18 8 0.64 1.00
10 -18 8 0.80 0.68
10 18 8 -0.37 1.40
-10 18 -8 1.47 2.20
10 -18 8 -1.24 1.22
-10 -18 -8 0.06 1.37
10 -18 8 1.30 1.03
10 -18 8 0.47 0.94
-10 -18 -8 0.77 1.36
10 -18 8 3.46 1.77
10 -18 8 0.71 1.17
-10 -18 -8 -0.39 1.43
10 -18 8 -0.01 1.71
10 18 9 6.21 2.23
-10 -18 -9 6.50 1.71
-10 18 -9 2.32 3.21
10 -18 9 6.44 2.08
-10 -18 -9 2.06 1.32
10 -18 9 5.95 1.75
-10 -18 -9 6.20 2.89
10 -18 9 6.78 1.94
10 -18 9 7.23 2.83
-10 -18 -9 3.46 1.54
10 -18 9 6.96 2.14
10 -18 10 13.82 2.79
-10 -18 -10 14.99 2.49
10 -18 10 12.78 2.42
-10 -18 -10 10.53 3.21
10 -18 10 13.73 2.52
10 18 10 17.12 2.67
10 -18 10 11.91 2.35
10 -18 10 16.40 3.64
-10 -18 -10 10.15 2.94
10 -18 10 17.14 2.97
-10 -18 -11 16.18 4.19
10 -18 11 23.44 3.47
-10 -18 -11 21.13 3.16
10 -18 11 22.56 3.12
10 -18 11 21.30 2.90
10 -18 11 22.53 3.23
-10 -18 -11 25.61 3.16
10 18 11 26.37 3.15
10 -18 11 20.87 2.79
10 -18 11 22.60 3.47
10 -18 11 25.90 4.69
-10 -18 -11 20.69 4.09
10 -18 11 26.69 3.56
10 -18 12 4.69 1.72
10 -18 12 3.45 1.30
-10 -18 -12 4.70 1.58
10 -18 12 3.68 1.67
-10 -18 -12 4.40 2.27
-10 -18 -12 3.91 1.44
10 -18 12 4.71 1.39
10 -18 12 2.42 1.15
10 -18 12 6.04 1.79
10 -18 12 6.42 2.67
-10 -18 -12 3.45 1.56
10 -18 13 52.30 4.98
-10 -18 -13 44.54 3.87
10 -18 13 49.74 4.36
10 -18 13 50.97 4.75
-10 -18 -13 39.40 5.59
-10 -18 -13 57.00 4.42
10 -18 13 49.70 4.22
10 -18 13 53.98 4.43
10 -18 13 47.22 4.51
10 -18 13 54.88 6.44
-10 -18 -13 42.85 5.51
10 18 14 58.62 5.64
10 -18 14 63.46 5.21
-10 -18 -14 61.69 4.24
10 -18 14 59.50 4.73
10 -18 14 62.13 5.07
10 -18 14 64.64 4.65
10 -18 14 49.52 4.32
10 -18 14 61.79 6.55
-10 -18 -14 48.92 5.58
10 18 15 4.56 1.82
10 -18 15 2.27 1.13
10 18 15 3.41 1.03
10 -18 15 4.20 1.27
10 -18 15 2.70 0.99
10 -18 15 2.54 0.86
10 18 15 3.24 1.21
10 -18 15 4.44 1.91
-10 -18 -15 3.47 1.52
10 18 16 82.45 5.85
10 -18 16 83.17 5.10
10 18 16 82.02 4.49
10 -18 16 81.13 4.84
10 -18 16 86.61 5.23
10 -18 16 90.13 4.88
10 18 16 87.88 4.75
10 -18 16 84.02 6.91
-10 -18 -16 71.62 6.12
10 18 17 15.21 2.48
10 18 17 14.20 1.68
10 -18 17 14.59 1.93
10 -18 17 13.63 1.99
10 -18 17 14.32 1.78
10 18 17 12.80 1.73
10 -18 17 15.64 2.87
10 18 18 57.65 4.02
10 18 18 56.25 3.02
10 -18 18 49.56 3.03
10 -18 18 57.03 3.58
10 -18 18 53.95 3.00
10 18 18 50.03 3.03
10 -18 18 63.18 5.01
10 18 19 4.28 0.68
10 -18 19 5.87 1.03
10 18 19 5.18 0.86
10 -18 19 7.56 1.59
-10 -19 19 -0.69 0.58
10 -19 -19 0.95 0.49
-10 -19 19 0.74 0.42
10 -19 -19 0.05 0.57
-10 -19 18 4.47 1.30
-10 -19 18 3.79 0.96
10 -19 -18 6.66 1.16
-10 -19 18 5.04 1.00
10 -19 -18 2.46 0.87
-10 -19 17 -0.25 0.83
-10 -19 17 1.55 0.88
-10 -19 17 0.03 0.61
10 -19 -17 0.95 0.94
10 -19 -17 2.26 0.91
-10 -19 16 11.08 2.17
10 -19 -16 10.38 2.13
-10 -19 16 8.29 1.67
-10 -19 16 10.44 1.72
10 -19 -16 9.67 1.99
10 -19 -16 10.43 2.43
-10 -19 15 8.81 1.62
-10 -19 15 4.49 1.59
10 -19 -15 4.12 1.62
-10 -19 15 6.08 1.73
10 -19 -15 7.78 1.39
10 -19 -15 2.40 1.31
10 -19 -15 4.15 1.79
-10 -19 14 45.41 4.78
10 -19 -14 48.17 4.91
-10 -19 14 31.93 4.09
10 -19 -14 38.90 4.78
-10 -19 14 43.14 4.33
10 -19 -14 57.15 3.96
-10 -19 14 54.11 3.98
-10 -19 13 0.83 1.13
10 -19 -13 -0.39 1.02
-10 -19 13 1.13 1.05
10 -19 -13 1.47 1.00
-10 -19 13 0.68 0.73
10 -19 -13 1.79 1.61
-10 -19 13 -0.23 1.42
-10 -19 12 42.10 4.77
10 -19 -12 49.07 5.26
-10 -19 12 43.45 4.56
10 -19 -12 47.83 4.19
10 -19 -12 58.32 4.39
-10 -19 12 29.64 4.69
-10 -19 12 53.20 4.23
10 -19 -12 38.31 5.09
-10 -19 11 14.61 3.03
10 -19 -11 13.03 2.91
-10 -19 11 18.68 2.58
-10 -19 11 13.74 2.67
10 -19 -11 15.33 2.63
10 -19 -11 12.68 3.20
10 -19 -11 19.74 2.66
-10 -19 11 9.71 2.77
-10 -19 10 18.75 3.63
10 -19 -10 20.66 3.79
-10 -19 10 31.58 3.47
-10 -19 10 23.96 3.44
10 -19 -10 25.47 3.82
10 -19 -10 38.24 3.93
10 -19 -10 15.80 3.55
-10 -19 10 11.74 3.33
-10 -19 9 3.42 1.33
-10 -19 9 2.19 1.57
10 -19 -9 2.21 1.43
10 -19 -9 -0.47 1.21
-10 -19 9 1.31 1.12
10 -19 -9 3.30 1.60
10 -19 -9 3.29 1.37
-10 -19 9 2.10 1.66
-10 -19 8 -0.47 1.23
10 19 -8 1.11 1.27
-10 -19 8 0.73 0.91
10 -19 -8 0.09 1.02
-10 19 8 0.64 2.08
10 -19 -8 0.06 1.30
-10 -19 8 1.01 1.01
10 -19 -8 -1.02 1.16
10 -19 -8 0.12 0.87
-10 -19 8 0.43 1.28
-10 -19 8 -0.89 0.77
-10 -19 7 1.10 1.48
-10 -19 7 0.41 0.93
-10 19 7 0.38 1.52
10 -19 -7 0.06 0.95
10 -19 -7 -0.19 0.93
-10 -19 7 -0.40 0.93
10 -19 -7 2.43 1.68
10 -19 -7 0.89 1.02
10 19 -7 1.38 1.11
-10 -19 7 -0.10 1.47
-10 -19 7 0.53 0.72
-10 -19 6 32.79 7.54
-10 -19 6 43.98 5.18
-10 19 6 25.21 6.88
10 -19 -6 42.22 5.06
10 -19 -6 39.27 4.97
-10 -19 6 35.27 4.21
10 -19 -6 51.21 4.47
10 -19 -6 36.03 3.54
10 -19 -6 39.30 3.68
10 -19 -6 39.34 3.62
-10 -19 6 46.22 5.70
-10 -19 6 30.77 3.54
10 19 -6 32.91 7.40
-10 -19 5 90.64 12.55
-10 -19 5 111.63 7.86
-10 19 5 69.65 11.82
10 -19 -5 114.82 8.17
10 -19 -5 95.44 7.78
-10 -19 5 86.90 5.73
-10 -19 5 120.00 9.22
-10 -19 5 92.53 6.79
10 -19 -5 114.99 7.02
10 -19 -5 94.12 5.62
10 -19 -5 79.96 5.41
10 -19 -5 111.65 5.94
10 19 -5 88.47 11.86
-10 -19 5 92.45 6.00
-10 -19 4 15.09 5.01
-10 -19 4 15.56 3.07
-10 19 4 18.57 5.88
-10 -19 4 16.53 2.68
10 -19 -4 13.61 3.01
10 19 -4 23.15 5.80
-10 -19 4 17.43 2.79
10 -19 -4 22.04 2.91
10 -19 -4 19.48 2.68
10 -19 -4 23.32 2.76
-10 -19 4 10.77 2.46
10 -19 -4 24.16 2.71
-10 -19 4 21.85 2.78
-10 -19 3 20.49 5.87
-10 -19 3 25.73 3.74
-10 19 3 17.46 5.85
10 -19 -3 24.12 3.68
-10 -19 3 20.02 2.88
-10 -19 3 23.03 3.16
10 -19 -3 15.70 2.31
10 -19 -3 21.62 2.65
10 -19 -3 25.60 3.14
10 -19 -3 21.00 2.62
-10 -19 3 20.28 2.75
-10 -19 3 31.30 4.74
10 19 -3 17.50 5.20
-10 -19 2 34.28 6.93
-10 19 2 29.94 7.20
10 -19 -2 39.92 4.86
-10 -19 2 32.60 3.56
10 19 -2 33.51 6.81
-10 -19 2 39.75 4.08
10 -19 -2 29.14 2.99
10 -19 -2 37.21 3.41
10 -19 -2 49.93 4.19
10 -19 -2 37.13 3.35
-10 -19 2 33.72 3.37
-10 -19 2 49.56 5.55
-10 -19 1 2.41 1.81
-10 19 1 1.18 2.30
10 -19 -1 0.56 1.14
-10 -19 1 -0.11 0.89
-10 -19 1 -0.72 1.03
10 -19 -1 1.13 0.86
10 -19 -1 0.17 0.48
10 -19 -1 1.76 1.31
10 19 -1 -1.38 2.29
10 -19 -1 0.66 0.72
-10 -19 1 0.15 1.32
10 -19 -1 0.61 0.81
-10 -19 1 0.32 0.84
-10 -19 0 0.82 1.21
-10 19 0 3.21 2.77
10 -19 0 5.00 1.88
-10 -19 0 3.47 1.34
-10 -19 0 3.26 1.22
10 19 0 1.89 1.52
10 -19 0 2.91 0.97
10 -19 0 4.14 1.18
10 -19 0 3.18 1.12
10 -19 0 3.51 1.02
-10 -19 0 3.64 1.33
-10 -19 0 5.20 2.26
-10 -19 0 4.45 1.88
10 -19 0 3.44 1.16
10 -19 0 3.13 1.04
-10 -19 -1 2.14 1.68
10 19 1 -0.10 1.78
-10 19 -1 -1.35 2.80
10 -19 1 2.79 1.20
-10 -19 -1 0.64 0.62
-10 -19 -1 2.04 1.24
10 -19 1 0.83 0.56
10 -19 1 1.46 0.73
10 -19 1 0.60 0.61
-10 -19 -1 0.84 1.29
-10 -19 -1 1.05 1.61
10 -19 1 1.47 0.91
10 -19 1 0.88 0.95
10 19 2 91.60 7.37
-10 -19 -2 79.76 8.50
-10 19 -2 108.81 13.52
10 -19 2 112.77 8.19
10 -19 2 105.70 7.51
-10 -19 -2 124.97 7.25
-10 -19 -2 126.15 12.88
-10 -19 -2 121.65 7.05
10 -19 2 110.56 5.63
10 -19 2 117.55 5.92
10 -19 2 108.60 6.43
10 -19 2 112.99 6.67
10 -19 2 120.83 6.37
10 19 3 4.40 1.58
-10 19 -3 3.96 3.30
10 -19 3 4.14 1.64
10 -19 3 6.29 1.94
-10 -19 -3 3.49 1.27
-10 -19 -3 4.35 1.25
10 -19 3 3.68 1.07
-10 -19 -3 3.55 1.99
10 -19 3 5.04 1.51
10 -19 3 5.14 2.06
-10 -19 -3 1.12 1.68
10 -19 3 4.42 1.03
10 19 4 4.07 1.85
-10 19 -4 5.35 3.69
-10 -19 -4 7.33 1.82
10 -19 4 5.27 1.28
-10 -19 -4 6.27 3.37
10 -19 4 3.66 1.21
10 -19 4 4.93 1.62
-10 -19 -4 3.81 1.91
10 -19 4 4.17 1.52
10 -19 4 5.41 1.50
10 19 5 1.31 1.60
-10 19 -5 1.03 1.48
-10 -19 -5 0.52 0.98
10 -19 5 -0.79 0.87
-10 -19 -5 -2.79 2.54
10 -19 5 -0.54 1.06
-10 -19 -5 -0.09 1.78
10 -19 5 -0.13 1.01
10 -19 5 0.57 0.60
10 -19 6 2.09 1.37
10 19 6 0.23 1.16
-10 19 -6 -1.07 2.53
-10 -19 -6 2.07 1.25
-10 -19 -6 1.63 1.50
10 -19 6 2.09 1.20
10 -19 6 6.99 2.46
-10 -19 -6 2.14 1.46
10 -19 6 9.09 4.03
10 -19 6 1.67 1.03
10 -19 6 0.93 1.01
10 -19 6 2.37 2.01
10 -19 7 7.68 2.01
10 -19 7 5.99 1.40
10 19 7 9.33 2.72
-10 19 -7 8.68 4.28
10 -19 7 8.47 2.30
-10 -19 -7 7.06 2.00
-10 -19 -7 5.03 3.00
10 -19 7 6.32 1.67
-10 -19 -7 4.77 2.27
10 -19 7 5.07 2.57
10 -19 7 6.54 1.82
10 -19 7 4.60 2.72
10 -19 8 0.75 0.89
10 -19 8 0.62 0.77
10 19 8 0.48 1.30
-10 19 -8 -0.66 2.33
10 -19 8 -1.38 1.87
-10 -19 -8 1.34 1.41
-10 -19 -8 -1.37 2.72
10 -19 8 1.35 0.71
-10 -19 -8 1.42 1.71
10 -19 8 -0.14 2.40
10 -19 8 1.12 0.85
10 -19 8 -0.51 1.29
10 -19 8 -0.34 1.12
10 19 9 18.44 3.41
10 -19 9 20.59 3.53
-10 -19 -9 19.19 2.93
10 -19 9 16.06 2.91
-10 -19 -9 14.57 3.77
10 -19 9 20.51 3.57
-10 -19 -9 17.56 2.87
10 -19 9 19.87 2.92
10 -19 9 18.52 2.93
10 -19 9 17.34 2.86
10 -19 9 18.25 3.99
-10 -19 -9 14.98 3.33
10 -19 9 20.00 3.20
10 -19 10 35.12 4.52
-10 -19 -10 35.88 3.84
10 -19 10 30.75 3.64
10 -19 10 34.25 4.08
-10 -19 -10 31.61 5.36
-10 -19 -10 37.42 3.80
10 -19 10 37.46 4.01
10 -19 10 38.94 5.66
10 -19 10 33.67 3.77
-10 -19 -10 28.88 4.41
10 -19 10 36.95 4.18
10 -19 11 1.84 0.95
10 -19 11 0.89 0.68
-10 -19 -11 3.08 1.48
10 -19 11 1.70 1.23
-10 -19 -11 3.79 2.53
-10 -19 -11 4.11 1.58
10 -19 11 1.89 0.94
10 -19 11 3.29 1.35
10 -19 11 2.88 1.20
10 -19 11 1.29 1.78
-10 -19 -11 3.49 1.79
10 -19 11 3.53 1.73
10 -19 12 6.30 2.03
-10 -19 -12 4.78 1.47
10 -19 12 4.45 1.36
10 -19 12 3.89 1.51
-10 -19 -12 3.66 1.76
-10 -19 -12 4.61 1.39
10 -19 12 6.91 1.71
10 -19 12 4.88 1.47
10 -19 12 5.87 1.79
10 -19 12 4.21 1.78
-10 -19 -12 4.71 2.13
10 19 13 29.99 4.28
10 -19 13 26.62 3.30
10 -19 13 22.76 3.53
10 -19 13 26.84 3.27
10 -19 13 26.76 4.67
10 -19 13 24.86 3.39
-10 -19 -13 28.53 3.21
10 -19 13 28.04 3.34
10 -19 13 26.94 3.40
-10 -19 -13 25.42 4.11
10 19 14 22.27 3.72
10 -19 14 21.18 3.01
-10 -19 -14 20.55 2.55
10 -19 14 16.61 2.58
10 -19 14 18.27 2.79
10 -19 14 21.58 2.79
10 -19 14 18.48 2.64
10 -19 14 16.77 3.69
-10 -19 -14 14.29 3.05
10 19 15 1.47 1.13
10 -19 15 0.69 0.96
10 19 15 2.50 1.00
10 -19 15 1.61 1.00
10 19 15 1.12 0.79
10 -19 15 1.42 1.01
10 -19 15 1.98 0.99
10 -19 15 1.51 1.13
-10 -19 -15 1.23 1.50
10 19 16 9.00 2.28
10 -19 16 7.90 1.59
10 19 16 8.31 1.49
10 -19 16 6.96 1.46
10 -19 16 6.28 1.57
10 -19 16 8.30 1.64
10 19 16 8.99 1.68
10 -19 16 11.32 2.61
-10 -19 -16 7.62 2.15
10 19 17 4.93 1.68
10 19 17 5.98 1.14
10 -19 17 5.25 1.18
10 -19 17 7.39 1.49
10 -19 17 6.94 1.31
10 19 17 6.43 1.30
10 -19 17 7.14 2.02
10 19 18 2.65 1.00
10 19 18 0.30 0.31
10 -19 18 -0.19 0.46
10 -19 18 0.41 0.38
10 -19 18 0.04 0.45
10 19 18 0.83 0.57
10 -19 18 1.93 1.26
10 -19 19 1.33 0.51
10 19 19 0.54 0.26
10 -19 19 0.13 0.57
-10 -20 19 6.70 1.15
10 -20 -19 8.63 1.08
-10 -20 19 7.72 0.92
-10 -20 18 1.05 0.70
10 -20 -18 1.69 0.88
-10 -20 18 1.37 0.58
10 -20 -18 0.79 0.43
-10 -20 18 1.34 0.54
-10 -20 17 15.35 2.28
-10 -20 17 19.74 1.94
-10 -20 17 14.79 1.88
10 -20 -17 22.25 2.14
10 -20 -17 11.61 1.93
10 -20 -17 12.32 2.22
-10 -20 16 20.81 2.91
10 -20 -16 24.63 3.10
-10 -20 16 21.02 2.56
10 -20 -16 24.41 2.17
-10 -20 16 30.91 2.60
10 -20 -16 14.86 2.40
10 -20 -16 15.45 2.73
-10 -20 15 -0.33 1.01
10 -20 -15 0.60 0.86
10 -20 -15 2.75 1.51
10 -20 -15 0.36 1.39
-10 -20 15 0.32 0.73
10 -20 -15 1.41 0.74
-10 -20 15 0.09 0.80
-10 -20 14 16.25 3.11
10 -20 -14 24.51 3.63
-10 -20 14 31.43 3.13
-10 -20 14 21.67 2.96
10 -20 -14 34.75 3.07
10 -20 -14 15.61 3.25
-10 -20 13 5.21 2.00
-10 -20 13 3.95 1.73
10 -20 -13 4.78 1.17
10 -20 -13 3.62 1.54
-10 -20 13 5.33 1.46
10 -20 -13 6.93 1.51
-10 -20 13 6.63 1.60
10 -20 -13 4.25 2.02
10 -20 -12 14.38 2.14
-10 -20 12 8.17 2.72
10 -20 -12 11.93 2.89
-10 -20 12 4.94 2.09
-10 -20 12 10.25 2.27
10 -20 -12 12.66 2.48
10 -20 -12 18.91 2.59
-10 -20 12 14.63 2.44
10 -20 -12 4.46 2.15
-10 -20 11 4.50 1.38
-10 -20 11 3.44 1.97
10 -20 -11 4.09 1.19
10 -20 -11 2.75 1.71
-10 -20 11 2.03 0.80
10 -20 -11 3.74 1.44
10 -20 -11 5.51 1.50
-10 -20 11 1.70 1.52
10 -20 -11 -1.01 1.14
10 -20 -10 9.55 1.98
-10 -20 10 6.21 2.43
10 -20 -10 8.13 2.69
-10 -20 10 5.37 2.02
10 -20 -10 9.03 2.43
10 -20 -10 12.51 2.49
-10 -20 10 9.11 2.09
-10 -20 10 3.92 2.32
-10 -20 9 2.20 1.79
-10 -20 9 0.93 1.36
10 -20 -9 1.19 0.90
10 -20 -9 0.50 1.00
10 -20 -9 1.64 1.26
-10 -20 9 0.11 1.08
10 -20 -9 1.24 1.33
10 -20 -9 1.85 0.97
-10 -20 9 1.19 0.92
-10 -20 8 0.68 1.05
10 20 -8 -0.52 2.05
10 -20 -8 -1.04 1.01
-10 20 8 3.12 4.03
10 -20 -8 -0.97 1.25
-10 -20 8 0.93 1.36
10 -20 -8 1.20 1.38
10 -20 -8 2.37 1.34
-10 -20 8 0.19 1.40
-10 -20 8 0.56 0.79
-10 -20 7 -0.99 1.19
-10 -20 7 -0.04 1.10
10 -20 -7 -0.24 1.35
-10 20 7 -0.67 2.65
10 -20 -7 0.62 1.37
-10 -20 7 0.22 1.02
10 -20 -7 -0.08 0.97
10 -20 -7 -0.34 0.69
10 -20 -7 -0.17 0.65
10 -20 -7 0.61 0.91
-10 -20 7 -1.60 1.85
-10 -20 7 -0.97 1.18
10 20 -7 -0.31 3.09
-10 -20 6 0.89 1.89
-10 -20 6 3.15 1.62
-10 20 6 2.26 2.74
10 -20 -6 1.28 1.65
10 -20 -6 2.89 1.68
10 20 -6 1.72 1.57
-10 -20 6 0.60 0.72
10 -20 -6 2.50 1.32
10 -20 -6 1.72 1.12
10 -20 -6 3.35 1.28
10 -20 -6 2.25 1.16
-10 -20 6 1.22 0.95
-10 -20 6 1.85 1.17
-10 -20 5 3.88 3.25
-10 -20 5 8.43 2.26
10 20 -5 3.38 2.75
-10 20 5 5.15 3.21
10 -20 -5 10.45 2.85
10 -20 -5 6.16 2.12
-10 -20 5 15.74 3.56
-10 -20 5 6.00 2.12
10 -20 -5 12.30 2.43
10 -20 -5 6.50 1.56
10 -20 -5 7.97 1.79
10 -20 -5 3.62 1.23
-10 -20 5 4.98 1.62
-10 -20 4 1.42 1.59
-10 -20 4 1.92 1.34
-10 20 4 2.97 3.52
10 -20 -4 1.26 1.20
-10 -20 4 3.17 1.30
-10 -20 4 3.09 1.72
-10 -20 4 1.57 1.03
10 -20 -4 4.33 1.34
10 -20 -4 4.39 1.37
10 -20 -4 3.37 1.33
10 -20 -4 4.20 1.32
-10 -20 4 2.81 1.35
10 20 -4 2.06 2.12
-10 -20 3 2.08 1.65
-10 -20 3 3.06 1.43
-10 20 3 1.78 2.11
10 -20 -3 2.10 1.43
-10 -20 3 2.15 1.31
-10 -20 3 0.43 0.72
-10 -20 3 1.54 1.13
10 -20 -3 3.35 1.27
10 -20 -3 1.24 0.86
10 -20 -3 1.13 0.74
10 -20 -3 2.23 1.05
10 20 -3 1.53 1.55
-10 -20 2 1.88 1.15
-10 -20 2 -0.12 2.06
-10 20 2 1.59 1.34
10 -20 -2 1.50 0.84
-10 -20 2 1.12 0.96
-10 -20 2 0.78 0.70
10 -20 -2 0.63 0.78
10 -20 -2 3.02 1.34
10 -20 -2 -0.35 0.71
10 -20 -2 1.45 0.53
10 20 -2 2.19 2.27
-10 -20 2 5.28 2.15
-10 -20 1 15.22 4.44
-10 -20 1 12.41 2.47
-10 20 1 14.88 5.14
10 -20 -1 16.44 3.23
-10 -20 1 18.75 3.64
-10 -20 1 16.82 2.68
-10 -20 1 16.96 2.73
10 -20 -1 14.95 2.26
10 -20 -1 16.98 2.33
10 -20 -1 19.83 2.66
10 -20 -1 17.06 2.22
10 20 -1 13.72 4.19
-10 -20 1 17.78 2.54
10 -20 -1 14.24 2.75
-10 -20 1 10.13 2.91
-10 -20 0 32.16 6.80
-10 -20 0 36.50 4.07
-10 20 0 28.17 7.32
-10 -20 0 35.83 5.30
10 20 0 26.28 6.06
10 -20 0 37.60 4.76
-10 -20 0 36.53 3.69
-10 -20 0 39.53 4.07
10 -20 0 28.89 2.95
10 -20 0 37.83 3.39
10 -20 0 41.65 3.87
10 -20 0 33.86 3.07
-10 -20 0 38.98 3.66
-10 -20 0 50.31 5.91
10 -20 0 40.83 4.45
10 -20 0 41.62 4.91
10 -20 0 33.30 3.28
10 20 1 2.53 1.62
-10 -20 -1 2.47 1.27
-10 20 -1 -0.20 1.97
10 -20 1 1.93 1.32
-10 -20 -1 1.97 1.16
-10 -20 -1 3.61 1.22
10 -20 1 1.64 0.91
10 -20 1 0.56 0.57
10 -20 1 1.15 0.68
-10 -20 -1 0.83 1.09
-10 -20 -1 5.99 2.15
10 -20 1 4.99 1.97
10 -20 1 1.40 0.82
10 20 2 247.92 11.93
-10 20 -2 209.75 19.55
10 -20 2 289.96 12.22
-10 -20 -2 253.94 9.86
-10 -20 -2 231.21 17.31
10 -20 2 198.57 7.52
-10 -20 -2 288.15 10.58
10 -20 2 214.71 8.08
10 -20 2 233.01 9.10
10 -20 2 242.40 9.39
-10 -20 -2 290.52 15.31
10 -20 2 295.98 12.88
10 -20 2 226.97 8.60
10 20 3 1.72 1.40
-10 20 -3 1.37 2.64
-10 -20 -3 2.85 1.39
-10 -20 -3 4.13 1.74
10 -20 3 1.21 0.57
10 -20 3 1.17 1.11
-10 -20 -3 2.08 1.46
10 -20 3 -0.84 1.23
-10 -20 -3 3.48 2.41
10 -20 3 1.80 0.86
10 -20 3 1.96 1.04
10 -20 3 1.50 1.00
10 20 4 59.10 5.65
-10 20 -4 51.32 9.29
-10 -20 -4 48.60 7.92
-10 -20 -4 54.59 4.65
10 -20 4 44.40 3.53
10 -20 4 45.43 3.80
10 -20 4 57.38 4.59
10 -20 4 52.96 4.61
-10 -20 -4 63.36 7.15
10 -20 4 61.26 5.66
10 -20 4 49.95 3.96
10 20 5 7.42 1.87
-10 -20 -5 4.24 2.02
-10 20 -5 6.57 3.01
-10 -20 -5 7.46 2.05
10 -20 5 8.59 1.59
-10 -20 -5 9.79 3.48
10 -20 5 6.66 1.75
10 -20 5 6.78 1.83
10 -20 5 6.13 2.08
10 -20 5 6.74 1.57
10 -20 5 5.36 3.25
10 20 6 129.22 8.39
10 -20 6 123.84 5.88
-10 20 -6 127.08 16.03
-10 -20 -6 132.43 13.97
10 -20 6 157.24 9.11
-10 -20 -6 150.06 7.81
10 -20 6 119.45 7.02
-10 -20 -6 136.01 10.59
10 -20 6 140.50 7.19
10 -20 6 145.53 7.81
10 -20 6 135.52 8.59
10 -20 6 121.41 6.31
10 -20 6 111.56 13.09
10 -20 6 119.37 7.33
10 -20 7 4.44 1.69
10 -20 7 3.54 1.29
10 20 7 7.07 2.53
-10 20 -7 0.57 2.00
10 -20 7 5.25 1.64
-10 -20 -7 3.60 1.20
-10 -20 -7 7.94 3.97
10 -20 7 2.87 0.89
-10 -20 -7 3.72 1.67
10 -20 7 6.02 3.25
10 -20 7 3.67 1.30
10 -20 7 4.88 3.10
10 -20 8 12.34 2.46
10 -20 8 9.41 1.95
-10 -20 -8 12.52 2.20
10 -20 8 10.13 2.40
-10 -20 -8 9.94 2.15
10 -20 8 9.81 2.15
-10 -20 -8 8.96 2.63
10 -20 8 8.27 2.47
10 20 8 12.94 3.06
10 -20 8 9.91 2.12
10 -20 8 10.21 2.91
10 20 9 39.24 4.85
10 -20 9 44.42 4.79
-10 -20 -9 44.85 4.38
10 -20 9 43.81 4.50
-10 -20 -9 32.00 5.58
10 -20 9 37.49 5.16
-10 -20 -9 46.84 4.21
10 -20 9 45.84 4.33
10 -20 9 44.21 4.38
10 -20 9 46.26 3.98
10 -20 9 40.87 5.68
-10 -20 -9 35.97 4.99
10 -20 9 43.94 4.53
10 -20 10 3.69 1.46
-10 -20 -10 3.43 2.34
10 -20 10 4.86 1.67
-10 -20 -10 5.94 1.37
10 -20 10 4.75 1.46
-10 -20 -10 3.53 1.19
10 -20 10 4.39 1.62
10 -20 10 3.15 1.24
10 -20 10 4.03 2.25
-10 -20 -10 4.17 1.60
10 -20 10 4.23 1.65
-10 -20 -11 4.05 1.27
10 -20 11 2.84 0.98
10 -20 11 3.32 1.16
-10 -20 -11 2.68 1.08
10 -20 11 2.21 1.14
-10 -20 -11 5.21 2.55
10 -20 11 4.46 1.54
10 -20 11 3.58 1.24
10 -20 11 3.51 1.42
10 -20 11 2.47 1.32
-10 -20 -11 1.72 1.48
10 -20 11 3.64 1.32
10 -20 12 2.90 1.57
-10 -20 -12 1.28 0.64
10 -20 12 1.77 1.13
-10 -20 -12 2.34 1.01
10 -20 12 3.78 1.51
10 -20 12 1.41 1.25
-10 -20 -12 1.67 1.86
10 -20 12 2.42 1.35
10 -20 12 1.91 1.28
10 -20 12 1.06 1.61
-10 -20 -12 1.51 1.49
10 20 13 4.98 2.24
10 -20 13 5.66 1.69
10 -20 13 4.27 1.41
10 -20 13 5.05 1.54
-10 -20 -13 3.04 1.31
10 -20 13 5.40 1.43
10 -20 13 6.39 1.76
10 -20 13 7.18 2.37
-10 -20 -13 6.68 2.21
10 -20 13 6.25 1.67
10 20 14 6.73 2.40
10 -20 14 3.72 1.20
10 -20 14 4.54 1.72
10 20 14 3.00 1.03
10 -20 14 4.00 1.37
10 -20 14 3.75 1.51
-10 -20 -14 2.77 0.92
10 -20 14 3.81 1.13
10 -20 14 4.78 1.96
-10 -20 -14 5.13 2.01
10 20 15 1.36 1.49
10 -20 15 2.37 1.00
10 20 15 0.78 0.66
10 -20 15 1.01 0.69
10 -20 15 1.72 0.94
10 -20 15 0.50 0.82
10 -20 15 1.41 0.65
10 20 15 2.18 0.98
10 -20 15 0.29 1.12
-10 -20 -15 -0.12 1.19
10 20 16 2.55 1.32
10 -20 16 3.04 1.17
10 20 16 2.27 0.89
10 -20 16 2.01 0.89
10 -20 16 3.10 1.07
10 -20 16 2.48 1.19
10 20 16 2.67 0.97
10 -20 16 1.96 1.28
10 20 17 2.94 1.23
10 20 17 2.07 0.52
10 -20 17 1.25 0.58
10 -20 17 1.54 0.63
10 -20 17 2.61 0.94
10 20 17 3.20 0.90
10 -20 17 2.51 1.30
10 -20 18 -1.02 0.45
10 -20 18 -0.36 0.56
10 -20 18 -0.63 0.46
10 20 18 -0.08 0.42
10 -20 18 -0.28 0.85
-10 -20 -19 1.44 0.65
10 -20 19 2.97 0.69
10 20 19 2.28 0.54
-10 -21 19 2.31 0.69
-10 -21 18 4.31 1.12
10 -21 -18 7.23 1.13
-10 -21 18 6.24 0.98
10 -21 -18 3.13 0.95
-10 -21 17 8.33 1.71
-10 -21 17 5.92 1.17
10 -21 -17 6.92 1.22
10 -21 -17 6.77 1.63
-10 -21 17 7.37 1.23
10 -21 -17 6.37 1.44
10 -21 -16 1.67 1.25
-10 -21 16 1.46 1.07
-10 -21 16 0.78 0.81
10 -21 -16 1.16 0.58
10 -21 -16 1.62 0.80
-10 -21 16 1.65 0.73
10 -21 -16 1.89 1.00
-10 -21 15 2.44 1.47
10 -21 -15 0.39 0.97
-10 -21 15 0.28 0.63
10 -21 -15 0.04 0.42
-10 -21 15 -0.26 0.66
10 -21 -15 0.82 0.90
10 -21 -15 0.74 0.77
10 -21 -14 26.43 2.48
-10 -21 14 28.79 3.73
10 -21 -14 31.51 3.94
10 -21 -14 23.51 3.51
-10 -21 14 27.85 2.83
-10 -21 14 28.75 3.25
10 -21 -14 31.64 2.87
10 -21 -13 10.89 1.66
-10 -21 13 9.35 2.56
10 -21 -13 14.02 2.78
-10 -21 13 11.70 2.34
10 -21 -13 14.77 2.16
-10 -21 13 11.28 1.90
10 -21 -13 10.80 2.60
10 -21 -12 37.15 3.24
-10 -21 12 37.58 4.46
10 -21 -12 38.04 4.36
-10 -21 12 39.05 3.54
-10 -21 12 35.06 3.87
10 -21 -12 38.87 3.62
10 -21 -12 47.13 3.87
-10 -21 12 24.77 3.91
10 -21 -12 29.10 4.01
10 -21 -11 19.69 2.43
-10 -21 11 20.55 2.54
-10 -21 11 18.82 3.20
10 -21 -11 22.46 3.53
-10 -21 11 19.04 2.87
10 -21 -11 21.28 2.77
10 -21 -11 24.91 2.88
-10 -21 11 13.80 3.12
10 -21 -10 12.27 2.02
-10 -21 10 5.40 2.37
-10 -21 10 6.78 2.49
10 -21 -10 11.78 3.08
-10 -21 10 8.91 2.23
10 -21 -10 11.35 2.67
10 -21 -10 11.61 2.19
10 -21 -10 12.33 2.40
-10 -21 10 9.37 2.01
-10 -21 9 1.98 1.23
10 -21 -9 7.62 1.47
10 -21 -9 1.77 1.08
-10 -21 9 0.87 1.85
-10 -21 9 2.35 1.04
10 -21 -9 5.40 1.86
10 -21 -9 7.67 1.86
10 -21 -9 7.08 1.83
-10 -21 9 6.62 1.49
-10 -21 8 4.32 2.09
10 -21 -8 8.27 1.71
10 -21 -8 4.43 2.21
10 -21 -8 2.99 1.38
-10 -21 8 5.89 1.83
10 -21 -8 8.29 2.39
10 -21 -8 10.15 2.22
10 -21 -8 11.28 2.39
10 -21 -8 8.64 1.96
-10 -21 8 2.39 2.04
-10 -21 8 9.83 1.94
10 -21 -7 0.68 0.50
-10 -21 7 -0.75 1.13
10 -21 -7 -0.78 1.11
-10 21 7 -0.05 2.49
10 -21 -7 1.01 0.90
-10 -21 7 0.00 0.77
10 -21 -7 -2.21 1.31
10 -21 -7 0.67 0.86
10 -21 -7 0.17 0.60
10 -21 -7 -0.44 0.61
-10 -21 7 -0.01 0.73
10 21 -7 0.04 1.68
-10 -21 7 0.62 1.22
-10 -21 6 1.02 1.93
10 -21 -6 2.04 0.90
-10 -21 6 1.01 1.41
-10 21 6 0.92 1.65
10 -21 -6 1.43 0.97
10 -21 -6 2.05 1.80
-10 -21 6 2.46 1.17
10 21 -6 4.02 1.72
10 -21 -6 2.27 1.13
10 -21 -6 2.89 1.01
10 -21 -6 4.07 1.47
10 -21 -6 1.65 1.02
-10 -21 6 1.85 1.23
-10 -21 6 1.35 0.71
-10 -21 5 7.96 3.85
10 -21 -5 5.11 1.40
-10 -21 5 13.97 2.95
10 21 -5 3.68 2.92
-10 21 5 7.70 4.29
10 -21 -5 10.20 2.81
-10 -21 5 18.32 3.65
-10 -21 5 8.51 2.31
10 -21 -5 11.54 2.24
10 -21 -5 8.50 1.71
10 -21 -5 9.27 1.85
10 -21 -5 5.69 1.51
-10 -21 5 7.41 1.81
10 -21 -4 23.19 2.85
-10 -21 4 27.09 7.11
-10 -21 4 41.05 5.24
-10 21 4 22.80 6.61
10 -21 -4 30.33 4.65
-10 -21 4 30.25 3.65
-10 -21 4 32.63 4.01
10 21 -4 28.57 6.70
10 -21 -4 28.03 3.22
10 -21 -4 43.36 4.18
10 -21 -4 33.59 3.53
10 -21 -4 36.80 3.54
-10 -21 4 34.89 3.93
-10 -21 4 44.77 6.01
10 -21 -3 1.05 0.83
-10 -21 3 2.13 3.07
-10 -21 3 6.31 2.67
-10 21 3 2.92 2.60
10 -21 -3 5.92 2.13
-10 -21 3 2.87 1.36
-10 -21 3 4.64 1.58
10 -21 -3 2.34 1.12
10 -21 -3 4.55 1.58
10 -21 -3 0.98 0.61
10 -21 -3 2.69 1.10
-10 -21 3 2.21 1.15
10 21 -3 2.67 2.62
-10 -21 2 21.07 5.51
-10 -21 2 20.90 3.18
-10 21 2 19.67 6.07
10 -21 -2 24.53 3.91
-10 -21 2 26.55 3.47
10 21 -2 27.01 6.26
-10 -21 2 24.01 3.40
10 -21 -2 20.56 2.56
10 -21 -2 26.58 2.88
10 -21 -2 27.13 3.33
10 -21 -2 28.88 3.00
-10 -21 2 28.85 3.35
-10 -21 2 24.36 4.18
-10 -21 1 3.49 2.58
-10 -21 1 1.60 1.04
-10 21 1 2.20 2.45
10 -21 -1 2.22 1.68
-10 -21 1 2.55 1.13
-10 -21 1 2.14 1.20
-10 -21 1 1.69 1.93
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10 -21 -1 2.05 0.90
10 -21 -1 3.04 1.22
10 -21 -1 4.18 1.46
10 -21 -1 2.49 0.90
10 21 -1 1.04 1.21
-10 -21 1 1.67 1.25
10 -21 -1 1.01 1.10
10 -21 -1 1.57 1.48
-10 -21 0 34.44 6.92
10 21 0 28.24 3.96
-10 -21 0 32.03 4.02
-10 21 0 27.41 7.56
10 21 0 41.57 7.76
10 -21 0 35.68 4.52
-10 -21 0 38.77 4.11
-10 -21 0 40.28 4.14
10 -21 0 29.52 3.03
10 -21 0 39.57 3.55
10 -21 0 42.31 4.09
10 -21 0 35.49 3.21
-10 -21 0 27.42 4.78
10 -21 0 26.10 3.76
10 -21 0 27.42 4.30
10 -21 0 34.98 3.58
10 21 1 7.70 1.93
-10 -21 -1 11.90 2.41
-10 21 -1 8.75 4.44
10 -21 1 8.44 2.28
-10 -21 -1 9.40 2.09
-10 -21 -1 11.96 2.21
10 -21 1 9.29 1.66
10 -21 1 10.21 2.03
-10 -21 -1 12.53 4.54
-10 -21 -1 8.72 2.89
10 -21 1 11.54 2.68
10 -21 1 10.96 2.01
10 21 2 3.63 1.58
-10 -21 -2 2.26 1.11
-10 21 -2 0.82 1.92
10 -21 2 4.10 1.54
-10 -21 -2 1.96 0.78
-10 -21 -2 3.52 1.36
10 -21 2 2.55 0.95
10 -21 2 3.92 1.57
-10 -21 -2 1.88 1.62
10 -21 2 6.77 2.50
-10 -21 -2 0.84 1.58
10 -21 2 3.53 1.70
10 -21 2 3.82 1.38
10 21 3 3.16 1.63
-10 21 -3 4.40 1.92
-10 -21 -3 9.46 2.14
-10 -21 -3 5.29 1.63
10 -21 3 6.64 1.57
10 -21 3 5.15 1.55
-10 -21 -3 10.19 3.92
10 -21 3 4.89 1.78
-10 -21 -3 2.27 2.04
10 -21 3 4.82 1.54
10 -21 3 3.37 1.98
10 -21 3 7.97 1.74
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-10 21 -4 -0.01 2.42
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-10 -21 -4 -0.10 0.72
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-10 -21 -4 -0.83 2.17
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10 -21 4 -1.47 1.55
10 -21 4 4.45 2.95
10 -21 4 0.28 0.67
10 -21 4 -1.37 1.28
10 -21 4 0.19 0.76
10 -21 4 -2.06 3.21
10 21 5 0.73 1.07
-10 21 -5 -2.18 4.25
-10 -21 -5 0.38 1.61
10 -21 5 0.16 1.11
-10 -21 -5 1.20 1.06
10 -21 5 0.22 0.61
10 -21 5 3.37 2.38
-10 -21 -5 0.17 1.77
10 -21 5 1.60 1.25
10 -21 5 1.07 0.89
10 -21 5 2.26 1.52
10 -21 5 0.91 0.98
10 -21 6 -0.36 0.82
10 21 6 1.02 1.50
-10 21 -6 0.73 2.20
10 -21 6 0.30 1.44
10 -21 6 0.54 0.73
-10 -21 -6 0.53 1.07
-10 -21 -6 0.49 2.08
10 -21 6 0.45 0.62
10 -21 6 5.11 2.68
-10 -21 -6 0.24 1.88
10 -21 6 1.14 1.41
10 -21 6 0.41 0.65
10 -21 6 2.51 3.12
10 -21 7 -1.02 1.15
10 21 7 -0.50 1.53
-10 21 -7 0.16 2.52
10 -21 7 1.52 1.44
-10 -21 -7 1.26 1.09
10 -21 7 0.51 0.71
-10 -21 -7 0.73 1.72
10 -21 7 -0.83 1.14
10 -21 7 0.63 0.73
10 -21 8 0.97 1.44
10 -21 8 1.59 1.56
10 21 8 2.92 1.96
10 -21 8 1.42 1.28
10 -21 8 1.97 1.22
-10 -21 -8 1.33 1.03
10 -21 8 1.38 0.96
-10 -21 -8 0.48 1.58
10 -21 8 4.90 3.21
-10 -21 -8 1.57 1.21
10 -21 8 1.54 1.02
10 -21 9 5.15 1.87
-10 -21 -9 2.18 1.47
-10 -21 -9 4.93 1.70
10 -21 9 5.03 1.57
10 -21 9 5.10 1.46
-10 -21 -9 8.91 2.10
10 -21 9 6.15 1.84
10 -21 9 6.59 1.79
10 -21 9 6.03 2.46
10 -21 9 5.66 1.92
10 -21 10 1.52 1.60
10 -21 10 -0.64 0.86
-10 -21 -10 0.79 0.84
10 -21 10 1.31 1.21
10 -21 10 0.72 0.72
-10 -21 -10 -0.59 0.91
10 -21 10 0.70 0.85
-10 -21 -10 0.55 1.41
10 -21 10 0.01 0.81
10 -21 10 0.57 1.11
-10 -21 -10 0.83 1.52
10 -21 10 -1.68 1.34
-10 -21 -11 4.30 1.40
10 -21 11 5.19 1.54
10 -21 11 4.49 1.74
-10 -21 -11 3.95 1.26
10 -21 11 4.53 1.65
10 -21 11 5.02 1.74
-10 -21 -11 6.26 2.85
10 -21 11 4.52 1.44
10 -21 11 4.78 1.49
10 -21 11 5.82 2.10
-10 -21 -11 3.14 1.71
10 -21 11 5.61 1.44
10 -21 12 33.33 4.17
-10 -21 -12 29.80 3.51
10 -21 12 29.88 3.39
10 -21 12 33.71 3.99
-10 -21 -12 37.12 3.76
10 -21 12 32.75 3.62
10 -21 12 32.47 3.82
10 -21 12 32.97 4.13
10 -21 12 33.52 5.13
-10 -21 -12 26.15 4.32
10 21 13 21.58 3.63
10 -21 13 15.43 2.66
10 -21 13 17.47 2.46
10 -21 13 17.28 2.51
10 -21 13 14.72 2.52
-10 -21 -13 16.38 2.30
10 -21 13 19.51 2.89
10 -21 13 15.81 2.48
10 -21 13 20.14 3.83
-10 -21 -13 16.03 3.27
10 21 14 8.56 2.27
10 -21 14 8.91 1.98
10 21 14 7.54 1.53
10 -21 14 9.47 1.95
10 -21 14 9.48 2.09
-10 -21 -14 10.14 1.74
10 -21 14 8.82 1.77
10 -21 14 7.48 1.57
10 -21 14 9.91 2.94
-10 -21 -14 8.94 2.64
10 21 15 16.66 2.86
10 -21 15 15.77 2.38
10 21 15 12.02 1.68
10 -21 15 13.64 1.96
10 -21 15 15.57 2.35
-10 -21 -15 11.52 1.64
10 -21 15 14.64 2.13
10 -21 15 10.57 1.83
10 21 15 15.45 2.09
10 -21 15 15.68 3.23
10 21 16 13.66 2.68
10 -21 16 18.43 2.51
10 21 16 8.27 1.30
10 -21 16 11.23 1.73
10 -21 16 12.64 2.16
10 -21 16 13.28 1.99
10 21 16 14.11 2.02
10 -21 16 15.89 3.16
10 21 17 0.26 0.86
10 21 17 0.01 0.35
10 -21 17 0.43 0.41
10 -21 17 -0.38 0.65
10 -21 17 -1.01 0.78
10 21 17 -0.02 0.36
10 -21 17 -1.10 0.93
-10 -21 -18 7.58 1.45
10 -21 18 9.63 1.35
10 -21 18 9.76 1.19
10 21 18 8.53 1.17
-10 -22 18 1.50 0.52
-10 -22 18 2.25 0.83
10 -22 -18 1.51 0.56
-10 -22 17 0.86 0.65
10 -22 -17 0.37 0.58
-10 -22 17 0.39 0.38
10 -22 -17 0.45 0.42
-10 -22 17 0.21 0.54
10 -22 -17 2.19 0.72
-10 -22 16 3.65 1.26
-10 -22 16 4.15 1.13
10 -22 -16 4.31 0.85
10 -22 -16 5.68 1.22
-10 -22 16 5.07 1.19
10 -22 -16 4.62 1.29
10 -22 -16 2.85 1.17
-10 -22 15 10.72 2.13
10 -22 -15 9.92 2.07
-10 -22 15 8.26 1.62
10 -22 -15 8.89 1.36
10 -22 -15 8.68 1.58
-10 -22 15 8.14 1.47
10 -22 -15 11.54 2.24
10 -22 -15 9.32 2.02
-10 -22 14 14.56 2.77
10 -22 -14 5.69 1.16
10 -22 -14 18.95 3.03
-10 -22 14 10.19 1.88
10 -22 -14 9.86 1.63
-10 -22 14 8.27 1.73
10 -22 -14 13.00 2.58
-10 -22 13 0.21 1.19
10 -22 -13 0.03 0.65
10 -22 -13 -0.28 1.14
-10 -22 13 1.23 0.87
10 -22 -13 0.79 0.90
-10 -22 13 0.76 0.77
10 -22 -13 -0.25 0.96
10 -22 -12 14.60 2.08
-10 -22 12 23.08 3.81
10 -22 -12 30.77 4.00
-10 -22 12 24.02 3.11
10 -22 -12 23.56 2.69
10 -22 -12 19.74 2.55
-10 -22 12 17.58 2.40
10 -22 -11 17.53 2.18
-10 -22 11 18.53 2.57
-10 -22 11 10.16 2.34
10 -22 -11 10.53 2.50
-10 -22 11 15.10 2.46
10 -22 -11 12.91 2.15
10 -22 -11 17.08 2.41
-10 -22 11 5.86 2.02
10 -22 -10 185.45 7.36
-10 -22 10 245.94 11.23
10 -22 -10 230.83 10.75
-10 -22 10 220.73 9.79
10 -22 -10 214.83 8.70
10 -22 -10 218.46 8.34
10 -22 -10 217.90 8.11
10 -22 -10 200.61 8.31
-10 -22 10 225.23 12.01
-10 -22 10 212.61 8.23
10 -22 -9 42.37 3.51
-10 -22 9 48.22 3.94
-10 -22 9 57.50 5.30
10 -22 -9 52.04 5.28
-10 -22 9 52.54 4.68
10 -22 -9 49.20 4.41
10 -22 -9 49.14 4.02
10 -22 -9 47.24 3.97
10 -22 -9 45.44 3.84
-10 -22 9 56.27 5.94
10 -22 -8 273.89 9.13
-10 -22 8 322.92 13.19
10 -22 -8 302.35 12.78
10 -22 -8 280.70 12.46
-10 -22 8 310.00 11.64
10 -22 -8 304.36 10.75
10 -22 -8 314.32 10.18
10 -22 -8 316.82 10.37
10 -22 -8 317.96 9.77
-10 -22 8 283.13 9.19
-10 -22 8 296.99 13.96
-10 -22 8 334.15 10.52
10 -22 -7 5.76 1.37
-10 -22 7 5.34 1.94
10 -22 -7 2.85 1.61
10 -22 -7 2.56 1.35
-10 -22 7 2.19 1.06
-10 -22 7 4.37 1.37
10 -22 -7 4.85 1.47
10 -22 -7 5.26 1.28
10 -22 -7 6.45 1.46
10 -22 -7 6.68 1.63
-10 -22 7 7.83 1.66
10 -22 -6 7.91 1.74
-10 -22 6 7.39 1.95
10 -22 -6 6.59 2.09
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10 -22 -6 6.44 2.30
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10 22 -6 8.08 3.70
10 -22 -6 7.10 1.66
10 -22 -6 8.83 1.80
10 -22 -6 10.23 1.80
10 -22 -6 9.04 1.77
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10 -22 -5 15.20 2.19
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10 22 -5 15.69 5.27
10 -22 -5 18.77 3.39
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10 -22 -5 15.91 2.29
10 -22 -5 21.37 2.81
10 -22 -5 18.68 2.51
10 -22 -5 18.59 2.34
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10 -22 -4 102.95 5.52
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-10 -22 4 94.93 8.12
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10 -22 -4 93.91 7.69
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10 22 -4 115.74 13.41
10 -22 -4 110.29 5.95
10 -22 -4 127.43 6.36
10 -22 -4 120.50 6.62
10 -22 -4 129.04 6.24
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10 -22 -3 16.11 3.45
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10 -22 -3 16.82 2.33
10 -22 -3 21.48 2.63
10 -22 -3 21.82 2.86
10 -22 -3 19.67 2.49
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10 22 -3 13.58 4.48
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10 -22 -2 14.02 3.20
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10 -22 -2 13.34 2.12
10 -22 -2 20.23 2.61
10 -22 -2 20.00 2.86
10 -22 -2 18.55 2.42
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10 -22 -1 0.24 1.17
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10 22 -1 3.37 2.80
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10 -22 -1 -0.73 1.10
10 -22 -1 -0.75 1.01
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10 22 0 18.30 3.52
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10 22 0 29.93 6.49
10 -22 0 22.38 3.84
-10 -22 0 28.66 3.74
-10 -22 0 31.57 3.81
10 -22 0 33.06 3.29
10 -22 0 30.62 3.58
10 -22 0 33.63 3.15
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10 -22 0 19.90 3.25
10 -22 0 24.17 4.24
10 -22 0 30.27 3.43
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10 -22 1 1.67 1.18
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10 -22 1 0.36 0.61
10 -22 1 0.85 1.24
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10 -22 1 1.22 1.48
10 -22 1 0.29 0.61
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10 -22 2 0.50 1.11
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10 -22 2 2.34 1.04
10 -22 2 2.05 1.40
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10 -22 2 5.01 2.23
10 -22 2 0.75 1.32
10 -22 2 3.08 1.41
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10 -22 3 -0.20 1.23
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10 -22 3 0.12 0.65
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10 -22 3 -0.01 1.29
10 -22 3 0.75 0.72
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10 -22 4 -0.52 1.25
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10 22 5 0.11 1.12
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10 -22 5 0.65 1.50
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10 22 6 -1.91 1.76
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10 -22 6 -0.33 0.62
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10 -22 6 -1.04 1.81
10 -22 6 1.22 1.39
10 -22 6 0.71 0.99
10 -22 7 -0.56 0.92
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10 -22 7 0.95 1.24
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10 -22 7 1.15 0.98
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10 -22 7 2.95 1.46
10 -22 7 1.31 0.99
10 -22 7 0.51 1.23
10 -22 8 1.12 1.01
10 22 8 1.59 1.32
10 -22 8 0.55 1.19
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10 -22 8 0.27 0.91
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10 -22 8 0.66 0.84
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10 -22 8 1.75 1.42
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10 -22 9 -0.09 1.01
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10 -22 9 -0.49 0.84
10 -22 9 2.11 1.41
10 -22 9 1.45 0.92
10 -22 9 -2.99 2.31
10 -22 9 1.78 1.25
10 -22 10 5.36 1.99
10 -22 10 5.66 2.57
-10 -22 -10 1.96 0.87
10 -22 10 2.08 0.98
10 -22 10 4.10 1.60
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10 -22 10 3.25 1.32
10 -22 10 3.27 1.48
10 -22 10 3.69 1.70
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10 -22 10 3.34 1.34
10 -22 11 0.59 0.76
10 -22 11 -1.00 1.39
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10 -22 11 0.40 0.75
10 -22 11 1.94 1.22
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10 -22 11 -1.18 1.05
10 -22 11 1.70 1.25
10 -22 11 0.57 1.28
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10 -22 11 0.57 0.86
10 -22 12 39.43 4.52
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10 -22 12 38.76 3.85
10 -22 12 39.42 4.04
-10 -22 -12 42.78 3.86
10 -22 12 40.46 3.96
10 -22 12 41.65 3.90
10 -22 12 42.84 4.34
10 -22 12 44.82 5.64
-10 -22 -12 32.43 4.49
10 22 13 0.04 1.44
10 -22 13 0.99 0.85
10 -22 13 3.35 1.17
10 -22 13 1.79 1.01
10 -22 13 1.08 0.86
10 -22 13 1.37 0.75
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10 -22 13 3.73 1.23
10 -22 13 1.69 1.52
-10 -22 -13 0.30 1.39
10 22 14 54.34 5.13
-10 -22 -14 56.52 3.85
10 -22 14 53.79 4.43
10 -22 14 50.72 3.92
10 -22 14 53.63 4.33
10 -22 14 47.19 3.98
10 -22 14 54.85 4.02
10 -22 14 51.42 5.47
10 22 15 17.31 2.77
10 -22 15 14.45 2.28
10 -22 15 14.45 1.96
10 -22 15 16.17 2.15
-10 -22 -15 11.74 1.58
10 -22 15 15.00 2.01
10 -22 15 13.03 1.91
10 22 15 13.48 1.84
10 -22 15 17.69 3.21
10 22 16 173.56 7.44
10 -22 16 159.21 5.79
10 -22 16 186.24 6.86
10 -22 16 186.69 6.33
10 22 16 168.06 5.85
10 -22 16 192.59 9.19
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10 -22 17 -0.50 0.44
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10 22 17 0.91 0.45
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10 22 18 101.68 3.65
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10 -23 -17 10.89 1.36
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10 -23 -17 3.97 1.05
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10 -23 -16 2.75 0.73
10 -23 -16 4.44 1.05
10 -23 -16 7.52 1.61
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10 -23 -15 5.93 1.18
10 -23 -15 6.67 1.30
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10 -23 -15 4.44 1.45
10 -23 -14 18.01 1.96
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10 -23 -14 19.85 2.96
-10 -23 14 19.65 2.55
10 -23 -14 22.66 2.33
10 -23 -14 21.21 2.43
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10 -23 -14 18.14 2.67
10 -23 -13 -0.13 0.62
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10 -23 -13 2.72 1.27
-10 -23 13 1.25 1.10
10 -23 -13 2.17 0.96
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10 -23 -12 19.81 2.51
10 -23 -12 24.00 2.79
10 -23 -12 21.44 2.68
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10 -23 -11 9.14 1.90
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10 -23 -10 17.45 2.86
10 -23 -10 20.31 2.74
10 -23 -10 19.20 2.80
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10 -23 -8 1.67 1.99
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10 -23 -8 3.92 2.17
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10 -23 -3 27.21 4.12
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10 -23 -3 25.40 2.86
10 -23 -3 29.43 3.17
10 -23 -3 32.56 3.42
10 -23 -3 34.61 3.19
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10 23 -3 24.62 6.22
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10 23 -1 0.79 1.07
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10 -23 0 76.41 4.96
10 -23 0 73.87 5.35
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10 -23 1 10.78 2.08
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10 -23 1 10.80 2.04
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10 -23 2 10.68 2.90
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10 -23 2 16.24 2.36
10 -23 2 14.93 2.78
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10 -23 2 15.23 3.33
10 -23 2 16.55 2.70
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10 23 4 11.83 3.00
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10 -23 4 12.80 2.94
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10 -23 4 13.23 2.00
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10 -23 4 13.52 2.50
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10 -23 4 14.42 2.86
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10 23 6 5.76 2.21
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10 -23 9 8.10 2.68
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10 -23 10 9.18 2.00
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10 -23 14 3.25 1.05
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10 23 17 0.40 0.65
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10 -23 17 0.44 0.44
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10 -24 -16 20.06 2.35
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10 -24 -16 38.51 2.57
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10 -24 -15 2.51 1.00
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10 -24 -14 22.85 2.36
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10 -24 -12 21.55 2.63
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10 -24 -8 4.19 1.95
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10 -24 -8 3.26 1.33
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10 -24 -7 0.33 0.47
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10 -24 -4 2.07 1.04
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10 -24 -3 -0.29 0.50
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10 24 -2 23.47 3.95
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10 -24 -2 20.85 3.64
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10 -24 -2 21.55 2.70
10 -24 -2 25.88 3.27
10 -24 -2 23.60 2.74
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10 -24 -2 26.73 4.33
10 24 -1 -0.16 1.52
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10 24 -1 -0.18 1.36
10 -24 -1 1.49 1.12
10 -24 -1 1.01 1.40
10 24 0 159.43 9.87
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10 24 0 107.98 13.01
-10 -24 0 140.83 7.70
-10 -24 0 172.65 8.65
10 -24 0 153.80 7.11
10 -24 0 173.39 8.17
-10 -24 0 178.26 12.10
10 -24 0 194.11 11.12
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10 24 1 50.52 5.57
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10 -24 1 49.16 5.23
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-10 -24 -1 54.32 4.70
10 24 1 28.12 5.72
10 -24 1 46.05 3.80
10 -24 1 49.93 4.38
-10 -24 -1 60.20 7.32
10 -24 1 60.43 5.86
10 -24 1 44.41 3.91
10 24 2 275.74 13.10
-10 -24 -2 288.91 11.67
-10 24 -2 210.23 20.57
10 -24 2 284.78 12.59
-10 -24 -2 281.59 10.67
-10 -24 -2 242.71 19.02
-10 -24 -2 316.75 11.30
10 -24 2 266.88 9.13
10 -24 2 266.84 10.10
-10 -24 -2 278.12 15.75
10 -24 2 293.88 13.05
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10 24 3 57.69 5.63
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10 -24 3 67.44 6.13
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10 -24 3 46.63 3.66
10 -24 3 51.07 4.32
10 -24 3 56.68 4.80
-10 -24 -3 71.11 7.85
10 -24 3 44.61 4.19
10 -24 3 64.60 5.92
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10 24 4 353.33 14.75
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10 -24 4 415.59 15.04
-10 -24 -4 379.06 12.57
10 -24 4 308.02 9.50
10 -24 4 326.92 10.64
10 -24 4 342.88 11.35
-10 -24 -4 366.41 17.83
10 -24 4 348.39 11.84
10 -24 4 355.68 14.45
10 -24 4 339.72 10.81
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10 24 5 37.08 4.62
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10 -24 5 41.92 4.83
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10 -24 5 28.97 3.09
10 -24 5 38.28 4.08
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10 -24 5 37.30 3.92
10 -24 5 39.47 4.54
10 -24 5 30.93 3.20
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10 24 6 106.48 7.96
10 -24 6 114.36 8.02
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10 -24 6 108.91 6.63
10 -24 6 116.67 8.29
-10 -24 -6 95.81 9.18
10 -24 6 118.51 7.07
10 -24 6 106.53 6.00
10 -24 6 107.83 6.93
10 -24 7 3.86 1.51
10 24 7 2.89 1.47
10 -24 7 4.12 1.96
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10 -24 7 2.04 1.18
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10 -24 7 2.77 1.77
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10 -24 7 4.29 1.50
10 -24 7 1.51 0.82
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10 -24 8 1.43 1.46
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10 -24 8 2.21 1.11
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10 -24 9 13.38 2.19
10 -24 9 11.42 2.56
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10 -24 9 10.17 1.90
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-10 -24 -9 8.34 2.76
10 -24 9 10.78 2.30
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10 -24 9 12.71 2.38
10 -24 9 10.60 2.06
10 -24 9 12.36 3.28
10 -24 9 11.73 2.53
10 -24 10 23.69 3.67
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10 -24 10 23.04 2.87
10 -24 10 23.88 3.14
-10 -24 -10 27.27 3.20
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10 -24 10 28.46 3.80
10 -24 10 27.12 3.30
10 -24 10 25.79 4.41
10 -24 10 22.82 3.22
10 -24 11 6.24 1.77
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10 -24 11 7.86 1.76
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10 24 13 3.25 1.81
10 -24 13 1.48 1.21
10 -24 13 1.56 1.00
10 -24 13 0.39 0.63
-10 -24 -13 1.46 0.91
10 -24 13 1.29 0.97
10 -24 13 0.98 0.87
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10 24 14 0.99 1.37
10 -24 14 0.74 0.85
10 -24 14 1.71 0.93
10 -24 14 2.14 1.08
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10 -24 15 0.64 0.51
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10 24 16 0.05 0.45
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10 -25 -16 4.29 0.77
10 -25 -16 6.24 1.02
-10 -25 16 6.56 1.07
10 -25 -16 7.51 1.42
-10 -25 15 2.88 1.15
-10 -25 15 2.30 0.83
-10 -25 15 2.47 0.68
10 -25 -15 3.26 0.77
10 -25 -15 2.46 0.76
10 -25 -15 2.37 1.02
10 -25 -14 10.07 1.32
-10 -25 14 9.96 2.14
-10 -25 14 9.98 1.69
10 -25 -14 12.46 1.65
10 -25 -14 12.27 1.71
-10 -25 14 12.60 1.78
10 -25 -14 9.91 2.02
10 -25 -13 2.89 0.76
-10 -25 13 3.40 1.44
-10 -25 13 3.95 1.18
10 -25 -13 4.64 1.21
10 -25 -13 3.52 1.08
-10 -25 13 3.63 1.07
10 -25 -13 2.35 1.21
10 -25 -12 17.23 2.06
-10 -25 12 18.07 3.12
-10 -25 12 20.12 2.66
10 -25 -12 19.95 2.26
10 -25 -12 23.08 2.54
10 -25 -12 18.34 2.33
-10 -25 12 20.29 2.46
10 -25 -12 13.78 2.62
-10 -25 12 17.96 2.63
10 -25 -11 0.99 0.48
-10 -25 11 1.38 1.28
10 -25 -11 0.79 1.01
-10 -25 11 -1.62 1.26
10 -25 -11 -0.54 0.93
10 -25 -11 -1.71 1.06
10 -25 -11 -0.06 0.68
-10 -25 11 1.83 1.20
-10 -25 11 0.74 0.99
10 -25 -10 28.71 2.78
-10 -25 10 22.71 3.58
10 -25 -10 24.84 3.64
-10 -25 10 24.57 3.14
10 -25 -10 25.00 3.13
10 -25 -10 29.56 3.22
10 -25 -10 29.55 3.01
-10 -25 10 30.05 3.15
-10 -25 9 1.72 1.00
10 -25 -9 2.03 0.60
-10 -25 9 1.54 1.13
-10 -25 9 1.17 0.81
10 -25 -9 3.45 1.46
10 -25 -9 2.32 1.13
10 -25 -9 2.67 1.11
10 -25 -9 2.64 1.12
-10 -25 9 2.97 1.07
-10 -25 9 1.98 0.78
10 -25 -8 12.29 1.96
-10 -25 8 5.78 2.29
-10 -25 8 11.11 2.07
-10 -25 8 5.80 1.76
10 -25 -8 11.81 2.27
10 -25 -8 8.06 2.17
10 -25 -8 11.00 2.09
10 -25 -8 11.83 2.15
-10 -25 8 1.69 1.33
-10 -25 8 10.93 2.03
10 -25 -7 11.29 2.06
-10 -25 7 16.65 3.42
-10 -25 7 17.81 3.63
-10 -25 7 14.53 2.82
10 -25 -7 19.79 3.00
10 -25 -7 12.25 2.24
10 -25 -7 16.35 2.51
10 -25 -7 9.72 1.98
-10 -25 7 13.37 2.45
10 -25 -6 9.08 1.81
-10 -25 6 4.92 2.34
10 -25 -6 4.54 1.52
-10 -25 6 6.09 1.87
10 -25 -6 11.70 2.16
10 -25 -6 7.14 1.80
10 -25 -6 7.23 1.60
10 -25 -6 10.22 1.88
-10 -25 6 8.41 1.63
10 -25 -6 3.10 1.65
10 -25 -5 1.12 1.09
10 -25 -5 0.32 0.86
-10 -25 5 0.40 1.08
10 -25 -5 2.16 1.21
10 -25 -5 0.55 0.82
10 -25 -5 -1.53 0.96
10 -25 -5 0.96 0.61
-10 -25 5 0.62 0.93
10 -25 -5 -1.92 1.65
-10 -25 4 9.73 2.27
10 -25 -4 9.36 2.53
-10 -25 4 8.65 2.06
10 -25 -4 11.04 1.99
10 -25 -4 13.34 2.44
10 -25 -4 11.51 2.00
10 -25 -4 13.53 2.15
10 -25 -4 8.96 2.99
-10 -25 4 12.66 2.37
10 25 -3 1.96 1.54
-10 -25 3 1.40 1.19
10 -25 -3 0.68 0.89
-10 -25 3 1.91 1.28
10 -25 -3 0.80 0.92
10 -25 -3 2.37 1.38
10 -25 -3 2.56 1.13
10 -25 -3 -0.27 1.01
-10 -25 3 0.19 0.90
10 -25 -3 0.31 1.43
10 25 -2 30.66 4.49
-10 -25 2 37.09 4.26
10 -25 -2 36.02 4.77
-10 -25 2 35.93 4.07
10 -25 -2 36.05 3.45
10 -25 -2 43.90 4.19
10 -25 -2 38.63 3.47
-10 -25 2 38.27 3.79
10 -25 -2 35.47 4.35
10 -25 -2 31.85 4.77
10 25 -1 -0.49 1.29
-10 -25 1 -1.51 1.54
10 -25 -1 1.06 0.90
-10 -25 1 0.00 0.71
-10 -25 1 0.12 1.05
10 -25 -1 0.87 0.72
10 -25 -1 0.83 1.08
10 -25 -1 1.74 0.84
10 -25 -1 -0.07 1.25
10 25 0 49.07 5.70
-10 -25 0 68.88 6.02
-10 -25 0 65.55 5.33
-10 -25 0 64.48 5.57
10 -25 0 62.24 6.43
10 -25 0 71.69 4.83
10 -25 0 74.44 5.49
-10 -25 0 48.51 6.34
10 -25 0 65.28 5.11
10 25 1 7.67 2.67
-10 -25 -1 7.55 2.10
10 -25 1 5.88 1.98
-10 -25 -1 3.41 1.49
-10 -25 -1 6.92 1.96
-10 -25 -1 8.87 1.93
10 -25 1 7.95 1.51
10 -25 1 8.69 2.04
10 -25 1 5.58 2.05
10 -25 1 6.63 1.64
10 25 2 31.14 4.51
-10 -25 -2 38.44 4.50
10 -25 2 32.16 4.68
10 -25 2 30.57 4.03
-10 -25 -2 36.99 4.31
10 -25 2 40.54 3.65
10 -25 2 33.46 4.01
-10 -25 -2 28.26 5.20
10 -25 2 38.83 4.01
10 25 3 -0.30 1.31
-10 -25 -3 1.45 1.27
10 -25 3 -1.54 1.63
-10 -25 -3 -0.82 1.09
10 -25 3 0.39 0.56
10 -25 3 0.21 0.94
-10 -25 -3 -0.17 1.49
10 -25 3 -0.61 0.94
10 -25 3 0.47 0.91
-10 -25 -3 -0.39 1.58
10 25 4 2.35 1.90
-10 -25 -4 3.32 1.78
10 -25 4 2.32 1.26
10 -25 4 3.47 1.71
-10 -25 -4 2.67 1.22
10 -25 4 3.91 1.63
-10 -25 -4 3.85 2.76
10 -25 4 4.00 1.93
10 -25 4 4.31 1.71
-10 -25 -4 3.34 1.80
10 25 5 6.38 2.13
-10 -25 -5 7.82 2.38
10 -25 5 7.55 2.41
-10 -25 -5 8.15 2.20
10 -25 5 7.12 1.69
10 -25 5 8.42 1.77
-10 -25 -5 4.54 2.13
10 -25 5 8.97 2.09
-10 -25 -5 7.91 2.40
10 -25 6 3.51 1.62
10 25 6 1.46 1.42
-10 -25 -6 1.62 1.22
10 -25 6 1.15 1.01
-10 -25 -6 2.91 1.02
-10 -25 -6 2.15 1.22
10 -25 6 1.76 1.03
-10 -25 -6 0.98 1.49
10 -25 6 4.37 1.64
10 -25 7 2.89 1.32
10 25 7 0.00 1.69
10 -25 7 3.82 1.34
10 -25 7 4.03 1.66
-10 -25 -7 3.35 1.34
10 -25 7 3.54 1.45
-10 -25 -7 4.51 2.29
10 -25 7 4.60 2.96
10 -25 7 2.96 1.14
10 -25 7 3.71 1.22
-10 -25 -7 4.02 1.42
10 -25 8 -0.70 0.99
10 -25 8 1.14 0.95
-10 -25 -8 1.67 1.18
-10 -25 -8 1.04 0.96
10 -25 8 1.82 1.05
-10 -25 -8 0.56 1.55
10 -25 8 1.13 1.72
10 -25 8 0.84 1.17
10 -25 8 -0.26 1.04
10 -25 8 1.54 1.22
10 -25 9 3.32 1.71
-10 -25 -9 2.67 1.12
10 -25 9 2.56 0.88
10 -25 9 2.84 1.30
10 -25 9 3.66 1.33
10 -25 9 2.54 1.83
-10 -25 -9 3.69 1.48
10 -25 9 3.48 1.25
10 -25 9 2.38 1.09
10 -25 9 2.71 1.28
10 -25 10 12.09 2.73
-10 -25 -10 10.12 2.12
10 -25 10 9.31 1.93
10 -25 10 10.90 2.25
10 -25 10 9.76 2.07
10 -25 10 12.32 2.69
-10 -25 -10 10.82 2.10
10 -25 10 8.97 2.16
10 -25 10 11.47 2.34
10 -25 10 11.33 2.27
10 -25 11 1.33 1.17
-10 -25 -11 1.11 0.74
10 -25 11 2.68 1.12
10 -25 11 0.89 0.64
-10 -25 -11 1.71 1.07
10 -25 11 1.05 1.08
10 -25 11 1.64 0.90
10 -25 11 3.07 1.61
10 -25 11 1.65 1.26
10 25 12 3.37 1.57
10 -25 12 3.36 1.51
10 -25 12 2.27 0.91
10 -25 12 2.29 0.97
-10 -25 -12 3.21 1.27
10 -25 12 2.39 1.02
10 -25 12 1.83 0.85
10 -25 12 3.13 1.40
10 25 13 5.20 2.01
10 -25 13 4.66 1.47
10 -25 13 3.07 1.06
10 -25 13 3.40 1.24
-10 -25 -13 3.79 1.15
10 -25 13 3.99 1.31
10 -25 13 4.66 1.53
10 25 14 13.60 2.27
-10 -25 -14 15.16 1.86
10 -25 14 14.09 2.20
10 -25 14 11.25 1.74
10 -25 14 13.90 2.05
10 -25 14 13.19 1.96
10 -25 14 12.27 2.08
10 25 15 3.84 1.23
-10 -25 -15 3.20 1.04
10 -25 15 2.32 0.82
10 -25 15 2.32 0.84
-10 -25 -15 2.20 0.67
10 -25 15 2.50 0.72
10 -25 15 5.12 1.57
10 25 15 1.95 0.74
10 -25 16 -0.32 0.56
10 25 16 -0.19 0.36
10 -25 16 -0.01 0.46
10 -25 17 -0.20 0.47
10 -25 17 0.50 0.44
10 25 17 -0.20 0.34
-10 -26 17 1.38 0.58
-10 -26 16 1.59 0.62
10 -26 -16 0.53 0.41
-10 -26 16 0.58 0.48
10 -26 -15 2.58 0.66
10 -26 -15 2.79 0.75
-10 -26 15 2.95 0.92
10 -26 -15 2.72 0.81
10 -26 -14 7.41 1.10
-10 -26 14 10.50 1.56
10 -26 -14 11.14 1.49
10 -26 -14 9.36 1.40
-10 -26 14 10.46 1.62
10 -26 -14 13.72 2.16
10 -26 -13 6.04 1.11
-10 -26 13 9.25 2.17
-10 -26 13 6.87 1.46
10 -26 -13 7.35 1.44
10 -26 -13 6.80 1.28
-10 -26 13 6.36 1.31
10 -26 -13 9.19 2.06
10 -26 -12 30.65 2.61
-10 -26 12 43.86 4.25
-10 -26 12 35.06 3.35
10 -26 -12 32.27 2.74
10 -26 -12 33.79 2.92
10 -26 -12 31.92 2.80
-10 -26 12 34.85 3.16
-10 -26 12 40.34 3.80
10 -26 -11 2.84 0.95
-10 -26 11 1.90 1.15
-10 -26 11 3.94 1.19
10 -26 -11 2.90 1.05
10 -26 -11 1.80 0.91
10 -26 -11 3.52 1.11
-10 -26 11 3.18 1.19
10 -26 -11 0.24 1.28
-10 -26 11 1.50 0.96
10 -26 -10 15.84 2.02
-10 -26 10 28.23 3.55
-10 -26 10 22.54 2.83
10 -26 -10 22.28 2.68
10 -26 -10 15.76 2.22
10 -26 -10 18.23 2.31
-10 -26 10 21.29 2.42
10 -26 -10 30.87 4.08
-10 -26 10 31.30 3.69
10 -26 -9 11.29 1.69
-10 -26 9 9.35 2.64
-10 -26 9 8.89 2.00
10 -26 -9 12.69 2.06
10 -26 -9 9.67 1.98
10 -26 -9 11.65 1.88
10 -26 -9 10.76 1.87
-10 -26 9 11.63 1.80
10 -26 -9 5.29 1.67
-10 -26 9 12.82 2.10
10 -26 -8 183.69 7.24
-10 -26 8 201.44 7.54
-10 -26 8 211.06 9.25
10 -26 -8 199.10 7.75
10 -26 -8 203.43 8.20
10 -26 -8 203.17 7.70
10 -26 -8 198.14 7.54
-10 -26 8 214.16 8.14
10 -26 -8 209.44 11.07
10 -26 -7 120.98 5.94
-10 -26 7 127.92 6.33
-10 -26 7 119.76 7.07
10 -26 -7 117.59 6.01
10 -26 -7 114.23 6.36
10 -26 -7 117.92 6.08
10 -26 -7 124.45 6.12
-10 -26 7 137.82 6.68
10 -26 -7 97.92 7.69
10 -26 -6 44.66 3.63
-10 -26 6 44.42 4.37
10 -26 -6 40.93 4.76
-10 -26 6 40.48 4.28
10 -26 -6 43.99 3.72
10 -26 -6 50.23 4.23
10 -26 -6 46.99 3.99
10 -26 -6 49.82 3.82
-10 -26 6 48.32 4.08
10 -26 -6 41.23 4.96
-10 -26 5 81.09 6.16
-10 -26 5 81.65 6.10
10 -26 -5 96.16 5.55
10 -26 -5 90.71 5.69
10 -26 -5 100.78 5.42
-10 -26 5 96.32 5.91
10 -26 -5 68.95 6.88
-10 -26 4 11.11 2.67
-10 -26 4 8.98 2.11
10 -26 -4 10.15 1.83
10 -26 -4 9.95 1.98
10 -26 -4 13.73 2.04
-10 -26 4 12.23 2.33
10 -26 -4 4.15 1.86
-10 -26 3 19.48 3.31
-10 -26 3 20.27 3.13
10 -26 -3 25.47 2.98
10 -26 -3 23.76 3.11
10 -26 -3 26.48 2.84
-10 -26 3 25.62 3.14
10 -26 -3 16.93 3.00
10 -26 -3 16.26 3.48
-10 -26 2 5.34 1.90
-10 -26 2 5.01 1.70
10 -26 -2 4.05 1.19
10 -26 -2 5.85 1.67
10 -26 -2 4.65 1.29
10 -26 -2 3.30 1.65
10 -26 -2 4.28 1.45
10 26 -1 -0.46 1.54
-10 -26 1 0.71 0.91
-10 -26 1 -1.01 1.36
10 -26 -1 0.13 0.58
10 -26 -1 0.35 1.00
10 -26 -1 0.57 0.55
10 -26 -1 0.89 1.15
10 -26 -1 2.37 1.37
10 -26 -1 -0.32 0.87
10 26 0 12.03 3.07
-10 -26 0 14.42 2.91
-10 -26 0 17.84 2.87
-10 -26 0 15.92 2.90
10 -26 0 19.31 2.56
10 -26 0 17.54 2.84
-10 -26 0 8.24 2.94
10 -26 0 12.48 3.06
10 -26 0 20.05 2.81
10 26 1 2.31 1.51
-10 -26 -1 1.78 1.08
10 -26 1 1.06 1.02
-10 -26 -1 1.13 0.73
10 -26 1 1.25 0.99
10 -26 1 1.76 1.06
-10 -26 -1 0.93 1.97
10 -26 1 0.19 1.00
10 -26 1 1.47 1.15
10 26 2 2.99 1.64
-10 -26 -2 8.61 2.29
10 -26 2 5.60 2.23
-10 -26 -2 6.45 1.99
10 -26 2 7.34 1.63
10 -26 2 6.64 2.20
-10 -26 -2 2.47 2.11
10 -26 2 5.03 1.97
10 -26 2 8.78 2.18
-10 -26 -2 4.38 2.24
10 26 3 -1.16 1.44
-10 -26 -3 1.96 1.38
10 -26 3 0.92 1.13
10 -26 3 1.26 1.52
-10 -26 -3 0.29 1.08
10 -26 3 -0.74 0.85
10 -26 3 1.19 1.06
-10 -26 -3 4.79 2.87
10 -26 3 0.27 0.90
-10 -26 -3 1.12 1.55
10 26 4 0.29 1.24
-10 -26 -4 3.78 1.63
10 -26 4 2.05 0.99
-10 -26 -4 2.36 1.29
10 -26 4 2.01 1.26
10 -26 4 1.72 1.42
-10 -26 -4 0.67 2.36
10 -26 4 2.90 1.53
10 -26 4 3.73 1.68
-10 -26 -4 0.78 1.21
10 26 5 1.70 1.75
-10 -26 -5 1.64 0.99
10 -26 5 -0.16 1.17
-10 -26 -5 1.38 1.17
-10 -26 -5 2.25 1.40
10 -26 5 0.86 0.91
-10 -26 -5 -2.17 2.19
10 -26 5 1.01 0.93
10 -26 5 0.79 0.92
-10 -26 -5 1.34 1.07
10 -26 6 1.36 1.16
-10 -26 -6 0.38 0.82
10 -26 6 1.34 1.16
-10 -26 -6 0.55 0.75
-10 -26 -6 0.51 0.87
10 26 6 0.67 1.27
-10 -26 -6 -1.37 2.06
10 -26 6 1.89 1.33
10 -26 6 1.65 1.15
10 -26 6 0.27 0.82
10 -26 7 1.01 1.01
-10 -26 -7 -0.91 0.80
10 -26 7 -0.50 0.99
-10 -26 -7 -0.06 0.95
10 -26 7 -0.91 1.20
-10 -26 -7 -2.44 2.13
-10 -26 -7 0.30 1.06
10 -26 7 -0.16 1.10
10 -26 7 -0.40 0.78
10 -26 7 -0.70 0.93
10 -26 8 0.41 0.90
10 -26 8 -0.97 1.40
-10 -26 -8 -0.55 0.97
10 -26 8 0.89 0.94
-10 -26 -8 -0.15 0.78
10 -26 8 -0.16 0.98
10 -26 8 1.48 1.06
10 -26 8 1.13 0.74
10 -26 9 1.06 0.84
10 -26 9 0.87 1.20
-10 -26 -9 1.86 1.01
10 -26 9 2.92 1.22
10 -26 9 2.56 1.40
10 -26 9 1.26 0.64
10 -26 9 3.52 1.62
-10 -26 -9 1.15 0.76
10 -26 9 1.08 1.06
10 -26 9 3.08 1.60
10 -26 10 2.12 1.21
-10 -26 -10 -0.20 0.71
10 -26 10 -0.61 1.08
10 -26 10 0.24 1.26
10 -26 10 0.40 0.91
10 -26 10 0.82 1.52
-10 -26 -10 0.59 0.85
10 -26 10 0.82 0.73
10 -26 10 1.06 0.76
10 -26 10 1.54 0.89
10 26 11 2.84 1.54
10 -26 11 3.44 1.44
-10 -26 -11 2.84 0.93
10 -26 11 2.87 1.10
10 -26 11 4.21 1.26
10 -26 11 3.75 1.22
-10 -26 -11 3.82 1.31
10 -26 11 2.51 1.00
10 -26 11 3.04 1.38
10 -26 11 4.29 1.38
10 26 12 10.41 2.53
10 -26 12 11.63 2.15
10 -26 12 9.77 1.69
10 -26 12 10.23 1.85
10 -26 12 13.06 2.19
-10 -26 -12 10.88 1.86
10 -26 12 11.28 2.08
10 -26 12 11.79 2.12
10 26 13 36.35 3.72
10 -26 13 34.50 3.47
10 -26 13 32.21 2.88
10 -26 13 34.71 3.27
-10 -26 -13 40.30 3.13
10 -26 13 38.79 3.17
10 -26 13 29.75 3.17
10 26 14 35.54 3.55
10 -26 14 42.50 3.61
10 -26 14 33.35 2.65
10 -26 14 37.45 3.10
-10 -26 -14 41.39 2.84
10 -26 14 39.58 2.98
10 -26 14 34.67 3.09
10 26 15 5.78 1.38
10 26 15 5.48 1.01
10 -26 15 5.79 1.18
-10 -26 -15 5.17 0.90
-10 -26 -15 -0.23 0.40
10 -26 15 6.74 1.19
10 -26 16 36.74 2.46
10 -26 16 40.80 2.43
10 26 16 34.77 2.21
-10 -27 16 8.31 1.27
-10 -27 16 6.47 0.94
10 -27 -16 5.78 1.07
-10 -27 15 2.95 1.05
10 -27 -15 4.28 0.86
10 -27 -15 4.05 0.81
-10 -27 15 4.06 0.87
10 -27 -15 3.56 1.01
-10 -27 14 3.28 0.88
-10 -27 14 0.87 0.56
10 -27 -14 3.97 0.89
10 -27 -14 2.84 0.71
10 -27 -14 4.82 1.29
-10 -27 13 0.66 0.61
10 -27 -13 -0.16 0.35
-10 -27 13 0.20 0.45
10 -27 -13 0.48 0.46
10 -27 -13 0.10 0.45
10 -27 -12 11.59 1.58
-10 -27 12 11.33 1.90
10 -27 -12 13.01 1.76
10 -27 -12 15.20 1.96
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10 -27 -12 9.57 2.01
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10 -27 -11 -0.31 0.49
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10 -27 -11 -0.57 0.79
10 -27 -11 0.00 0.56
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10 -27 -11 0.27 0.67
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10 -27 -10 6.98 1.45
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10 -27 -10 5.03 1.29
10 -27 -10 6.59 1.66
10 -27 -10 6.17 1.37
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10 -27 -10 3.87 1.66
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10 -27 -9 2.88 1.01
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10 -27 -9 1.87 0.91
10 -27 -9 3.18 1.16
10 -27 -9 2.74 0.95
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10 -27 -9 0.41 1.02
-10 -27 9 0.67 0.96
10 -27 -8 3.84 1.17
-10 -27 8 5.27 1.58
10 -27 -8 2.55 1.78
-10 -27 8 1.99 1.02
10 -27 -8 2.24 1.26
10 -27 -8 4.15 1.29
10 -27 -8 3.91 1.25
10 -27 -8 4.64 1.29
-10 -27 8 4.63 1.33
10 -27 -7 15.63 2.16
-10 -27 7 12.92 2.61
-10 -27 7 9.69 2.03
10 -27 -7 13.86 2.26
10 -27 -7 15.90 2.63
10 -27 -7 16.87 2.54
10 -27 -7 17.18 2.49
-10 -27 7 17.06 2.47
-10 -27 7 18.28 2.47
10 -27 -7 7.79 2.61
-10 -27 6 18.06 3.05
-10 -27 6 14.39 2.42
-10 -27 6 16.75 2.88
10 -27 -6 15.68 2.38
10 -27 -6 19.68 2.71
10 -27 -6 19.27 2.48
10 -27 -6 18.37 3.47
-10 -27 5 25.74 3.83
-10 -27 5 21.92 3.21
10 -27 -5 18.22 2.59
10 -27 -5 24.34 3.27
10 -27 -5 19.32 2.56
-10 -27 5 16.46 2.83
10 -27 -5 23.06 4.04
-10 -27 4 7.59 2.08
-10 -27 4 7.87 2.01
10 -27 -4 9.07 1.95
10 -27 -4 10.06 2.09
10 -27 -4 10.08 1.89
-10 -27 4 8.98 2.24
10 -27 -4 8.27 2.25
10 -27 -4 7.17 2.26
-10 -27 3 26.48 3.65
10 -27 -3 23.99 3.71
-10 -27 3 21.93 3.15
10 -27 -3 19.81 2.63
10 -27 -3 23.72 3.05
10 -27 -3 20.57 2.54
-10 -27 3 22.73 3.01
10 -27 -3 23.83 4.06
-10 -27 2 -0.96 1.13
-10 -27 2 0.02 0.83
10 -27 -2 -0.40 0.81
10 -27 -2 -0.24 0.79
10 -27 -2 1.02 0.83
10 -27 -2 0.90 0.97
10 -27 -2 0.03 1.32
-10 -27 1 0.15 0.92
-10 -27 1 2.02 1.16
10 -27 -1 1.48 0.97
10 -27 -1 -0.76 0.93
10 -27 -1 -0.93 1.53
10 -27 -1 2.58 1.25
-10 -27 0 30.33 3.99
-10 -27 0 31.13 3.87
10 -27 0 37.35 3.44
10 -27 0 36.15 3.63
10 -27 0 32.69 3.72
-10 -27 0 23.00 4.57
10 -27 0 27.13 4.35
10 27 1 11.43 2.71
-10 -27 -1 14.32 2.65
-10 -27 -1 10.01 2.22
10 -27 1 14.38 2.20
10 -27 1 11.77 2.21
-10 -27 -1 12.43 3.39
10 -27 1 13.87 2.22
10 -27 1 9.50 2.63
-10 -27 -1 12.55 2.71
10 27 2 24.03 3.93
-10 -27 -2 25.62 3.72
10 -27 2 22.87 3.80
-10 -27 -2 28.70 3.66
10 -27 2 28.14 2.93
10 -27 2 26.05 3.44
-10 -27 -2 13.00 3.84
10 -27 2 23.44 3.91
10 -27 2 30.66 3.51
-10 -27 -2 23.51 3.89
10 27 3 1.95 1.22
-10 -27 -3 6.05 1.78
10 -27 3 6.37 2.08
-10 -27 -3 7.86 1.84
10 -27 3 5.55 1.22
10 -27 3 5.95 1.64
-10 -27 -3 4.83 2.22
10 -27 3 5.34 2.08
10 -27 3 5.43 1.49
-10 -27 -3 4.87 1.89
10 27 4 29.53 4.32
-10 -27 -4 36.19 4.24
10 -27 4 32.78 4.53
-10 -27 -4 38.93 4.38
-10 -27 -4 36.66 4.04
10 -27 4 35.70 3.72
10 -27 4 42.90 4.22
10 -27 4 32.44 3.60
-10 -27 -4 24.64 4.90
-10 -27 -4 29.93 4.19
10 -27 5 3.82 1.70
10 27 5 2.60 1.04
-10 -27 -5 2.23 1.00
10 -27 5 6.91 2.25
-10 -27 -5 4.96 1.72
10 -27 5 4.92 1.58
10 -27 5 4.80 1.32
-10 -27 -5 1.13 1.90
-10 -27 -5 4.24 1.35
10 -27 5 5.11 1.44
-10 -27 -5 4.93 1.79
10 -27 6 2.12 1.30
10 27 6 2.75 1.92
-10 -27 -6 1.26 1.03
10 -27 6 -0.63 1.13
-10 -27 -6 1.91 1.09
-10 -27 -6 2.06 1.21
10 -27 6 2.43 1.16
10 -27 6 2.75 1.27
10 -27 6 1.72 0.94
10 -27 7 2.62 1.30
-10 -27 -7 4.13 1.56
10 -27 7 3.40 1.40
-10 -27 -7 3.70 1.33
10 -27 7 2.37 0.99
10 -27 7 1.80 1.29
10 -27 7 3.10 1.42
-10 -27 -7 2.98 1.25
10 -27 7 4.78 1.68
10 -27 8 1.14 0.97
10 -27 8 1.71 1.15
10 -27 8 1.41 0.99
-10 -27 -8 1.30 0.90
10 -27 8 0.70 0.71
-10 -27 -8 1.04 0.81
10 -27 8 1.77 0.97
10 -27 8 1.81 1.35
10 -27 9 3.29 1.27
10 -27 9 5.59 1.90
-10 -27 -9 3.05 1.19
10 -27 9 3.90 1.33
10 -27 9 2.21 1.08
-10 -27 -9 2.87 1.12
10 -27 9 2.44 1.31
10 -27 9 2.95 1.47
10 -27 9 3.25 1.30
10 -27 10 4.28 1.08
10 -27 10 3.23 1.25
-10 -27 -10 3.50 1.17
10 -27 10 1.72 0.83
10 -27 10 3.88 1.38
10 -27 10 3.58 1.12
-10 -27 -10 3.79 1.28
10 -27 10 1.80 0.97
10 -27 10 3.52 1.28
10 27 11 18.70 3.08
10 -27 11 19.40 2.89
10 -27 11 14.26 2.00
10 -27 11 18.92 2.50
10 -27 11 17.21 2.48
-10 -27 -11 16.46 2.34
10 -27 11 15.55 2.34
10 -27 11 16.79 2.72
10 -27 11 15.47 2.52
10 27 12 7.63 1.77
10 -27 12 7.59 1.67
10 -27 12 6.04 1.43
10 -27 12 7.23 1.57
-10 -27 -12 9.76 1.62
-10 -27 -12 4.92 1.47
10 -27 12 7.60 1.52
10 -27 12 7.85 1.79
10 27 13 9.02 1.98
10 -27 13 6.26 1.62
10 -27 13 4.17 1.14
10 -27 13 7.03 1.43
-10 -27 -13 7.53 1.38
-10 -27 -13 1.31 0.95
10 -27 13 6.88 1.32
10 -27 13 5.80 1.46
10 27 14 1.21 0.92
10 -27 14 -0.35 0.36
10 -27 14 -0.40 0.85
-10 -27 -14 1.68 0.62
10 -27 14 0.63 0.45
10 -27 14 1.73 0.80
10 27 15 0.12 0.60
10 -27 15 1.01 0.61
-10 -27 -15 0.92 0.47
10 27 15 0.53 0.40
10 -27 16 -0.25 0.35
10 27 16 0.16 0.27
-10 -28 15 13.45 1.68
10 -28 -15 21.56 1.62
-10 -28 15 26.17 1.97
10 -28 -15 9.53 1.53
-10 -28 14 1.92 0.85
10 -28 -14 4.83 0.94
10 -28 -14 -1.14 0.50
10 -28 -14 1.24 0.80
-10 -28 14 2.74 0.82
-10 -28 13 3.88 1.37
-10 -28 13 3.40 0.89
10 -28 -13 7.47 1.26
10 -28 -13 6.62 1.05
-10 -28 13 7.53 1.29
10 -28 -13 2.59 1.04
-10 -28 12 0.70 0.63
-10 -28 12 1.46 0.91
-10 -28 12 0.91 0.62
10 -28 -12 1.45 0.71
10 -28 -12 0.87 0.55
10 -28 -12 -0.36 0.82
-10 -28 12 1.46 0.86
10 -28 -11 0.56 0.60
-10 -28 11 0.90 0.86
-10 -28 11 0.14 0.57
10 -28 -11 0.26 0.51
10 -28 -11 0.87 0.63
10 -28 -11 0.52 0.48
-10 -28 11 0.88 0.79
10 -28 -11 0.38 0.87
-10 -28 11 0.41 0.69
10 -28 -10 1.42 0.75
-10 -28 10 0.05 0.89
-10 -28 10 0.99 0.77
10 -28 -10 1.76 0.94
10 -28 -10 2.42 1.09
10 -28 -10 2.67 0.96
10 -28 -10 -0.81 0.96
-10 -28 10 1.89 0.93
-10 -28 10 1.15 1.28
10 -28 -9 -0.10 0.43
-10 -28 9 0.76 0.93
-10 -28 9 1.64 0.97
-10 -28 9 0.40 0.78
10 -28 -9 0.92 0.79
10 -28 -9 1.39 0.87
10 -28 -9 1.29 0.92
-10 -28 9 1.75 0.70
10 -28 -9 -2.03 1.23
-10 -28 9 -0.48 1.46
-10 -28 8 2.11 1.35
-10 -28 8 2.72 1.25
10 -28 -8 1.08 0.83
10 -28 -8 0.92 0.87
-10 -28 8 0.66 0.51
-10 -28 8 1.33 1.15
10 -28 -8 0.67 1.28
-10 -28 8 0.29 1.04
-10 -28 7 1.25 1.06
-10 -28 7 -0.60 0.98
-10 -28 7 1.53 1.26
10 -28 -7 0.46 1.08
10 -28 -7 2.11 1.03
10 -28 -7 2.24 1.23
-10 -28 7 1.41 0.91
10 -28 -7 0.10 1.08
-10 -28 7 1.06 1.20
-10 -28 6 2.14 1.37
-10 -28 6 0.63 0.86
-10 -28 6 1.21 0.69
10 -28 -6 2.01 1.06
10 -28 -6 2.68 1.14
10 -28 -6 1.82 1.01
-10 -28 6 2.26 1.27
10 -28 -6 1.58 1.52
-10 -28 5 1.02 1.13
-10 -28 5 1.29 0.96
10 -28 -5 1.49 1.11
10 -28 -5 -0.28 0.67
10 -28 -5 1.06 0.87
-10 -28 5 0.42 0.83
10 -28 -5 2.27 1.35
10 -28 -5 -0.37 0.97
-10 -28 4 18.38 3.18
10 -28 -4 23.07 3.49
-10 -28 4 19.24 3.04
10 -28 -4 21.98 2.82
10 -28 -4 22.98 3.07
10 -28 -4 21.11 2.61
-10 -28 4 20.27 2.84
10 -28 -4 18.00 3.67
-10 -28 3 10.19 2.59
-10 -28 3 5.87 1.71
10 -28 -3 6.18 1.42
10 -28 -3 8.60 1.92
10 -28 -3 6.21 1.45
10 -28 -3 10.29 2.30
10 -28 -3 10.16 2.87
-10 -28 2 2.66 1.84
-10 -28 2 2.66 1.51
10 -28 -2 2.63 0.83
10 -28 -2 3.97 1.69
10 -28 -2 4.51 1.15
10 -28 -2 0.77 1.13
10 -28 -2 1.63 1.23
10 -28 -2 3.43 1.22
-10 -28 1 10.85 2.35
-10 -28 1 10.22 2.16
10 -28 -1 11.60 2.01
10 -28 -1 12.61 2.33
10 -28 -1 7.76 2.56
10 -28 -1 11.79 2.07
-10 -28 1 11.02 2.67
-10 -28 0 72.64 5.78
10 -28 0 62.45 4.40
10 -28 0 63.20 4.92
10 -28 0 75.88 6.83
10 -28 0 65.25 4.67
-10 -28 0 63.53 6.17
-10 -28 -1 2.32 1.19
10 -28 1 3.56 1.17
10 -28 1 1.05 0.90
10 -28 1 0.86 1.10
10 -28 1 1.86 1.05
-10 -28 -1 1.84 1.98
10 28 2 161.80 9.55
-10 -28 -2 179.47 9.19
10 -28 2 173.82 9.26
10 -28 2 147.88 6.56
10 -28 2 163.98 7.66
10 -28 2 202.73 10.89
10 -28 2 164.97 7.43
-10 -28 -2 179.16 10.26
10 28 3 10.05 2.12
-10 -28 -3 13.35 2.51
10 -28 3 13.31 2.95
-10 -28 -3 13.52 2.18
10 -28 3 11.05 2.05
-10 -28 -3 13.60 2.29
10 -28 3 12.20 2.01
-10 -28 -3 9.85 2.44
10 28 4 472.37 15.90
-10 -28 -4 479.02 14.66
10 -28 4 503.23 15.77
-10 -28 -4 455.45 13.45
10 -28 4 430.27 11.66
-10 -28 -4 474.39 13.21
10 -28 4 437.56 12.33
10 -28 4 431.90 11.87
-10 -28 -4 464.67 15.29
10 28 5 116.50 7.99
-10 -28 -5 120.35 7.17
10 -28 5 124.36 7.97
-10 -28 -5 144.42 7.68
10 -28 5 110.07 5.70
-10 -28 -5 130.54 7.05
10 -28 5 123.34 7.07
10 -28 5 128.03 6.82
10 -28 5 127.62 6.39
-10 -28 -5 108.02 7.14
10 -28 5 103.17 6.60
-10 -28 -6 49.57 4.54
10 -28 6 53.20 5.15
-10 -28 -6 46.71 4.26
10 -28 6 45.22 3.65
-10 -28 -6 47.70 4.19
10 -28 6 51.92 4.25
10 -28 6 54.61 4.65
10 -28 6 49.15 4.53
-10 -28 -7 86.43 5.86
10 -28 7 95.56 6.87
-10 -28 -7 95.95 5.93
10 -28 7 84.33 5.34
10 -28 7 95.42 5.97
-10 -28 -7 91.72 5.75
10 -28 7 93.36 5.80
10 -28 7 93.60 5.36
10 -28 7 83.55 5.77
10 -28 8 10.89 2.19
10 -28 8 10.60 2.04
10 -28 8 11.29 2.61
-10 -28 -8 8.61 1.78
10 -28 8 11.66 2.04
-10 -28 -8 8.07 1.62
10 -28 8 9.08 1.88
10 -28 8 14.23 2.55
10 -28 8 9.55 1.76
10 -28 9 56.16 5.17
10 -28 9 53.74 4.05
10 -28 9 56.51 4.39
-10 -28 -9 61.63 4.50
10 -28 9 62.63 4.72
10 -28 9 58.23 4.46
10 -28 9 64.27 5.38
10 -28 9 53.55 4.63
10 28 10 3.93 1.58
10 -28 10 4.64 1.67
10 -28 10 3.04 1.03
10 -28 10 2.24 0.87
10 -28 10 2.29 1.07
-10 -28 -10 2.69 1.02
10 -28 10 3.20 1.12
10 -28 10 4.02 1.28
10 -28 10 3.18 1.27
10 28 11 9.67 2.12
10 -28 11 11.82 2.25
10 -28 11 8.09 1.56
10 -28 11 10.09 1.75
-10 -28 -11 11.27 1.78
10 -28 11 9.95 1.78
10 -28 11 12.13 2.20
10 -28 11 12.02 2.05
10 28 12 3.71 1.46
10 -28 12 1.84 0.89
10 -28 12 2.09 1.05
10 -28 12 1.49 0.72
-10 -28 -12 3.14 0.99
10 -28 12 0.84 0.62
10 -28 12 1.40 0.88
10 28 13 1.73 1.08
10 -28 13 0.20 0.41
10 -28 13 2.29 0.89
-10 -28 -13 3.41 0.92
10 -28 13 2.86 0.86
10 -28 13 3.00 1.20
10 28 14 0.53 0.70
-10 -28 -14 -0.07 0.38
10 -28 14 -0.47 0.60
10 -28 14 -0.77 0.67
10 28 14 -0.22 0.42
10 -28 15 0.46 0.37
10 28 15 0.95 0.50
-10 -29 15 7.69 1.16
-10 -29 15 6.79 0.94
10 -29 -15 6.97 1.20
-10 -29 14 3.51 1.01
10 -29 -14 3.81 0.72
-10 -29 14 3.96 0.85
10 -29 -14 2.66 0.80
-10 -29 13 5.55 1.28
-10 -29 13 4.76 1.03
10 -29 -13 6.36 1.15
10 -29 -13 3.82 1.16
-10 -29 12 1.96 1.06
-10 -29 12 2.44 0.79
10 -29 -12 4.58 1.15
-10 -29 12 4.73 1.13
10 -29 -12 2.92 1.16
-10 -29 11 2.06 0.89
-10 -29 11 1.47 0.56
10 -29 -11 2.86 0.88
10 -29 -11 1.72 0.81
-10 -29 11 1.26 0.79
10 -29 -11 0.67 0.81
-10 -29 11 1.71 0.85
-10 -29 10 11.28 2.24
-10 -29 10 11.72 1.88
10 -29 -10 10.86 1.82
10 -29 -10 14.16 2.12
-10 -29 10 14.26 2.03
10 -29 -10 11.06 2.35
10 -29 -10 6.52 1.77
-10 -29 10 8.85 2.06
-10 -29 9 -0.12 0.95
-10 -29 9 1.36 0.98
-10 -29 9 0.74 0.76
10 -29 -9 0.40 0.64
10 -29 -9 0.37 0.72
-10 -29 9 0.99 0.66
10 -29 -9 -0.88 1.10
10 -29 -9 0.88 1.12
-10 -29 9 0.26 0.91
-10 -29 8 4.68 1.62
-10 -29 8 7.17 1.58
10 -29 -8 1.73 1.00
10 -29 -8 9.11 1.78
10 -29 -8 7.67 1.52
-10 -29 8 8.61 1.79
-10 -29 8 6.97 1.43
10 -29 -8 3.97 1.43
-10 -29 8 3.78 1.51
-10 -29 7 -0.04 1.05
-10 -29 7 1.21 0.97
10 -29 -7 1.49 1.07
10 -29 -7 0.34 0.67
10 -29 -7 0.41 0.76
-10 -29 7 0.78 1.06
-10 -29 7 1.08 0.81
10 -29 -7 0.01 1.06
10 -29 -7 1.46 1.40
-10 -29 7 -1.02 1.65
-10 -29 6 -2.09 1.62
-10 -29 6 0.59 0.68
-10 -29 6 0.18 0.83
10 -29 -6 -0.39 0.90
10 -29 -6 0.02 0.83
10 -29 -6 1.14 0.86
10 -29 -6 1.41 1.08
10 -29 -6 1.38 1.47
-10 -29 6 1.60 1.02
-10 -29 6 1.15 1.47
-10 -29 5 39.31 4.65
-10 -29 5 40.13 4.11
10 -29 -5 35.02 3.56
10 -29 -5 42.57 4.05
10 -29 -5 40.26 3.50
-10 -29 5 40.70 3.90
10 -29 -5 41.34 4.67
10 -29 -5 36.71 4.89
-10 -29 5 38.39 5.00
-10 -29 4 18.45 2.85
-10 -29 4 18.82 2.90
10 -29 -4 25.02 2.78
10 -29 -4 24.60 2.95
10 -29 -4 27.92 2.76
10 -29 -4 13.94 2.55
10 -29 -4 15.01 3.01
-10 -29 4 17.26 3.57
-10 -29 3 17.57 3.21
-10 -29 3 15.27 2.78
10 -29 -3 13.89 2.20
10 -29 -3 15.63 2.67
10 -29 -3 17.62 2.38
10 -29 -3 15.88 2.88
10 -29 -3 15.74 3.40
10 -29 -3 14.06 2.13
-10 -29 3 16.74 3.62
-10 -29 2 2.57 1.40
-10 -29 2 1.35 1.25
10 -29 -2 0.54 0.57
10 -29 -2 1.79 1.03
10 -29 -2 0.08 0.90
10 -29 -2 0.40 1.32
10 -29 -2 -0.22 0.81
-10 -29 2 -0.04 1.59
-10 -29 1 0.03 0.93
10 -29 -1 1.25 0.94
10 -29 -1 0.53 0.87
10 -29 -1 0.77 1.42
10 -29 -1 0.71 0.69
-10 -29 1 0.10 0.61
-10 -29 1 1.42 1.29
-10 -29 0 4.63 1.75
10 -29 0 3.77 1.19
10 -29 0 4.96 1.80
10 -29 0 4.27 1.66
10 -29 0 5.97 1.59
-10 -29 0 3.64 1.96
-10 -29 -1 6.55 2.09
10 -29 1 6.20 1.31
10 -29 1 6.09 1.73
-10 -29 -1 5.35 1.55
10 -29 1 6.71 2.28
10 -29 1 7.42 1.73
-10 -29 -1 6.94 2.49
-10 -29 -2 28.11 3.59
10 -29 2 20.99 3.38
10 -29 2 27.63 4.04
10 -29 2 25.92 2.79
10 -29 2 25.84 3.24
-10 -29 -2 24.37 3.26
10 -29 2 27.20 3.34
-10 -29 -2 22.56 3.84
-10 -29 -3 1.11 0.82
10 -29 3 -0.19 0.85
10 -29 3 1.51 0.87
-10 -29 -3 2.18 1.44
10 -29 3 1.32 0.92
-10 -29 -3 0.01 1.12
10 29 4 1.19 1.16
-10 -29 -4 2.96 1.64
10 -29 4 0.90 0.99
10 -29 4 0.64 0.96
-10 -29 -4 1.15 1.31
10 -29 4 1.10 0.92
10 -29 4 0.55 1.00
-10 -29 -4 1.34 1.16
10 -29 5 -0.42 1.20
-10 -29 -5 -0.39 1.01
10 -29 5 -0.10 1.32
10 -29 5 0.03 0.74
10 -29 5 0.01 0.92
10 -29 5 -0.42 0.73
-10 -29 -5 0.40 0.84
10 -29 5 2.13 1.27
-10 -29 -5 -0.39 1.19
10 -29 6 8.06 1.89
-10 -29 -6 7.20 1.90
10 -29 6 6.82 1.92
-10 -29 -6 10.31 2.19
10 -29 6 7.26 1.91
10 -29 6 7.39 1.72
10 -29 6 8.46 1.83
10 -29 7 0.77 0.96
-10 -29 -7 1.19 0.98
10 -29 7 -0.79 1.15
-10 -29 -7 -0.09 0.92
10 -29 7 0.33 0.73
10 -29 7 0.69 0.98
10 -29 7 1.60 1.24
10 -29 8 4.62 1.52
10 -29 8 6.12 1.95
-10 -29 -8 5.53 1.46
10 -29 8 6.06 1.60
10 -29 8 5.56 1.43
10 -29 8 9.70 2.23
10 -29 8 7.12 1.55
10 29 9 24.40 3.45
10 -29 9 22.56 3.18
10 -29 9 21.27 2.60
10 -29 9 22.55 2.86
-10 -29 -9 26.11 3.00
10 -29 9 22.11 2.81
10 -29 9 21.20 3.09
10 -29 9 22.53 3.02
10 29 10 8.79 2.18
10 -29 10 6.62 1.73
10 -29 10 7.47 1.56
-10 -29 -10 7.71 1.66
10 -29 10 7.79 1.68
10 -29 10 6.75 1.58
10 -29 10 8.07 1.74
10 -29 10 6.58 1.63
10 29 11 1.30 0.77
10 -29 11 -0.21 0.91
10 -29 11 0.31 0.62
-10 -29 -11 1.27 0.67
10 -29 11 1.69 0.76
10 -29 11 1.13 1.02
10 29 12 4.12 1.32
10 -29 12 5.85 1.56
-10 -29 -12 6.47 1.23
10 -29 12 5.08 1.23
10 -29 12 4.40 1.39
10 29 13 2.25 0.93
-10 -29 -13 2.57 0.80
10 -29 13 1.59 0.84
10 -29 13 3.07 0.99
10 29 14 2.32 0.81
10 -29 14 2.43 0.68
-10 -29 -14 1.77 0.53
10 29 14 2.34 0.64
10 -29 15 0.33 0.37
10 29 15 1.05 0.42
-10 -30 14 0.78 0.59
10 -30 -14 -0.47 0.40
-10 -30 14 0.05 0.30
10 -30 -14 0.67 0.45
-10 -30 13 0.53 0.58
10 -30 -13 -0.19 0.47
10 -30 -13 0.60 0.60
-10 -30 13 0.62 0.54
-10 -30 12 7.35 1.28
-10 -30 12 7.30 1.50
10 -30 -12 6.44 1.15
10 -30 -12 5.47 1.31
-10 -30 11 1.44 0.98
-10 -30 11 1.17 0.73
10 -30 -11 0.89 0.51
10 -30 -11 0.70 0.60
10 -30 -11 0.48 0.81
-10 -30 11 0.31 0.61
-10 -30 11 0.08 0.65
-10 -30 10 74.57 4.88
-10 -30 10 66.35 4.20
10 -30 -10 69.74 3.97
10 -30 -10 62.32 3.70
-10 -30 10 76.25 4.24
10 -30 -10 65.56 4.91
-10 -30 10 74.82 5.08
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10 -30 -9 27.91 2.61
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10 -30 -8 24.23 2.52
10 -30 -8 23.98 2.53
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10 -30 -8 27.43 3.49
10 -30 -8 24.33 3.24
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10 -30 -7 54.61 5.07
10 -30 -7 70.85 4.45
10 -30 -7 67.89 4.35
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10 -30 -7 53.35 4.77
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10 -30 -6 26.71 3.71
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10 -30 -5 153.82 6.94
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10 -30 -5 120.94 8.03
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23 -3 -1 4.10 0.86
23 -3 0 19.42 2.48
23 -3 0 25.00 2.25
23 -3 1 2.28 0.99
23 3 1 3.54 1.12
23 3 1 2.39 0.71
23 -3 1 4.22 0.90
23 -3 2 8.24 1.51
23 3 2 11.24 1.71
23 3 2 7.67 1.10
23 -3 2 10.80 1.36
23 -3 3 6.55 1.46
23 3 3 7.09 1.40
23 -3 3 7.94 1.25
23 3 3 3.43 0.81
23 3 4 9.37 1.36
23 3 4 12.14 1.23
23 -3 4 12.26 1.24
23 3 5 18.37 1.76
23 3 5 21.86 1.60
23 -3 5 21.53 1.62
-23 -3 -6 3.33 1.04
23 -3 6 5.27 0.74
23 4 -7 10.84 1.36
23 4 -6 3.93 0.93
23 -4 -6 4.50 0.89
23 -4 -6 5.29 0.74
23 4 -5 11.67 1.53
23 4 -5 10.37 1.46
23 -4 -5 9.45 1.32
23 -4 -5 9.16 1.11
23 -4 -4 6.43 1.08
23 4 -4 6.58 1.19
23 4 -4 5.88 1.09
23 -4 -4 5.75 1.02
23 -4 -4 7.63 1.05
23 -4 -3 5.29 1.12
23 4 -3 6.47 1.22
23 -4 -3 5.22 1.07
23 -4 -3 7.45 1.02
23 -4 -2 11.59 1.58
23 4 -2 12.37 1.69
23 -4 -2 9.74 1.20
23 -4 -1 6.82 1.33
23 4 -1 6.11 1.19
23 4 -1 4.90 0.77
23 -4 -1 6.20 0.96
23 -4 0 89.27 4.46
23 4 0 94.05 4.57
23 4 0 99.79 3.52
23 -4 1 14.49 1.80
23 4 1 14.59 1.79
23 4 1 17.55 1.49
23 -4 1 19.75 1.64
23 -4 2 20.27 2.15
23 4 2 24.64 2.28
23 4 2 31.13 2.00
23 -4 2 34.08 2.15
23 -4 3 36.32 2.82
23 4 3 35.73 2.71
23 -4 4 3.29 0.86
23 4 4 4.69 1.00
23 4 4 6.19 0.90
23 -4 4 6.49 0.92
23 4 5 12.42 1.39
-23 -4 -5 10.11 2.16
23 4 5 18.62 1.44
23 -4 5 20.99 1.57
-23 -4 -6 1.69 0.83
23 -4 6 1.52 0.47
23 5 -6 1.94 0.66
23 -5 -6 1.74 0.58
23 -5 -6 1.34 0.45
23 5 -5 2.55 0.77
23 5 -5 1.13 0.56
23 -5 -5 1.26 0.53
23 -5 -5 1.05 0.42
23 5 -4 10.26 1.53
23 5 -4 9.65 1.42
23 -5 -4 8.00 1.22
23 -5 -3 1.98 0.66
23 5 -3 3.46 1.01
23 -5 -3 2.13 0.74
23 -5 -2 4.80 1.03
23 5 -2 6.71 1.33
23 -5 -1 0.34 0.52
23 5 -1 1.65 0.73
23 -5 -1 0.11 0.42
23 -5 0 6.00 1.44
23 5 0 5.32 0.93
23 -5 0 4.90 1.22
23 5 1 9.49 1.51
23 -5 1 8.26 1.42
23 5 1 7.23 0.91
23 -5 1 6.24 1.00
23 -5 2 4.96 1.17
23 5 2 7.11 1.34
23 5 2 4.55 0.83
23 -5 2 4.49 0.96
23 -5 3 27.77 2.43
23 5 3 29.88 2.44
23 5 3 26.08 1.78
23 -5 3 30.49 2.09
23 5 4 4.25 0.89
23 5 4 3.12 0.62
23 -5 4 4.01 0.76
-23 -5 -5 6.41 1.60
23 -5 5 5.17 0.84
-23 -5 -6 1.87 0.96
23 -5 6 3.03 0.59
23 -6 -6 1.55 0.44
23 6 -5 2.06 0.78
23 -6 -5 0.89 0.53
23 6 -4 3.04 0.96
23 -6 -4 1.17 0.59
23 -6 -4 3.81 0.82
23 -6 -3 1.20 0.52
23 6 -3 3.62 0.97
23 -6 -3 3.77 0.88
23 -6 -2 0.80 0.56
23 6 -2 2.80 0.88
23 -6 -2 3.36 0.86
23 -6 -1 1.35 0.61
23 6 -1 3.41 0.90
23 -6 -1 2.29 0.72
23 -6 0 2.31 0.93
23 6 0 4.16 1.16
23 -6 0 2.81 0.80
23 -6 1 1.06 0.67
23 6 1 0.93 0.68
23 -6 1 0.06 0.34
23 -6 2 0.81 0.61
23 6 2 1.64 0.70
23 -6 2 1.12 0.53
23 -6 3 2.79 0.87
23 6 3 3.64 0.95
23 -6 3 2.07 0.64
23 6 4 1.26 0.57
-23 -6 -4 1.55 1.05
23 -6 4 0.10 0.38
-23 -6 -5 1.20 0.71
23 -6 5 0.90 0.42
23 -6 6 8.28 0.90
23 7 -5 6.25 1.06
23 -7 -5 9.34 1.04
23 7 -4 1.38 0.62
23 -7 -4 1.00 0.46
23 7 -3 10.28 1.46
23 -7 -3 11.12 1.23
23 -7 -2 5.14 1.08
23 -7 -2 5.47 1.18
23 -7 -1 5.99 1.03
23 7 -1 7.57 1.32
23 -7 -1 10.04 1.22
23 -7 0 34.67 2.89
23 7 0 38.42 3.14
23 -7 1 0.70 0.48
23 7 1 0.25 0.48
23 -7 1 0.37 0.37
23 -7 2 10.22 1.45
23 7 2 11.33 1.57
23 -7 2 9.91 1.28
23 7 3 1.53 0.60
-23 -7 -3 1.04 0.91
23 -7 3 1.05 0.46
-23 -7 -4 5.53 1.45
23 -7 4 8.02 1.09
-23 -7 -5 -0.16 0.56
23 -7 5 -0.02 0.29
23 8 -5 1.06 0.56
23 -8 -5 0.72 0.41
23 8 -4 4.13 0.92
23 -8 -4 2.01 0.55
23 8 -3 8.30 1.28
23 -8 -3 11.99 1.21
23 8 -2 100.19 4.47
23 -8 -2 118.50 3.79
23 -8 -1 -0.23 0.48
23 8 -1 -1.93 0.82
-23 -8 1 -0.23 0.66
23 -8 0 207.55 6.28
23 8 0 220.27 6.64
23 8 1 1.01 0.42
-23 -8 -1 1.11 0.86
23 -8 1 -0.36 0.53
23 8 2 32.05 2.39
-23 -8 -2 21.39 2.72
23 8 3 5.20 0.93
-23 -8 -3 4.19 1.28
23 -8 3 7.33 0.95
-23 -8 -4 9.96 1.81
23 -8 4 28.56 1.80
-23 -8 -5 0.90 0.64
23 -8 5 0.33 0.24
23 9 -5 0.46 0.36
23 -9 -5 1.29 0.37
23 9 -4 7.41 1.17
23 -9 -4 11.01 1.14
23 9 -3 0.47 0.50
23 -9 -3 0.17 0.35
23 9 -2 10.49 1.65
23 -9 -2 8.51 1.13
23 9 -1 0.09 0.42
-23 -9 1 -0.13 0.58
23 -9 -1 -0.26 0.48
-23 -9 0 24.99 2.90
23 -9 0 18.96 1.79
23 9 1 0.05 0.48
-23 -9 -1 0.87 0.53
23 -9 1 1.03 0.44
23 9 2 7.43 1.18
-23 -9 -2 7.23 1.70
23 -9 2 4.80 0.84
-23 -9 -3 7.00 1.58
23 -9 3 6.32 0.92
-23 -9 -4 10.96 1.83
23 -9 4 13.34 1.21
23 10 -4 1.89 0.61
23 -10 -4 3.03 0.68
23 10 -3 1.30 0.59
23 -10 -3 0.35 0.31
23 10 -2 3.31 0.91
23 -10 -2 3.87 0.79
23 10 -1 0.21 0.38
23 -10 -1 0.11 0.30
23 10 0 2.69 0.88
-23 -10 0 2.51 1.10
23 -10 0 1.35 0.60
23 10 1 0.44 0.49
-23 -10 -1 0.15 0.57
23 -10 1 0.29 0.29
23 10 2 1.01 0.47
23 -10 2 0.84 0.40
-23 -10 -3 -0.79 0.79
23 -10 3 0.13 0.27
23 -10 4 1.89 0.67
-23 -10 -4 2.88 1.01
23 11 -4 7.11 1.06
23 11 -3 3.26 0.74
23 -11 -3 2.76 0.58
23 11 -2 2.52 0.78
23 -11 -2 6.51 0.94
23 11 -1 1.10 0.54
23 -11 -1 0.96 0.37
23 11 0 3.96 0.94
23 -11 0 2.32 0.66
23 11 1 1.45 0.56
23 -11 1 1.58 0.41
-23 -11 -2 0.52 0.79
23 -11 2 1.69 0.51
23 -11 3 -0.38 0.42
23 12 -3 2.69 0.69
23 12 -2 69.15 3.26
23 -12 -2 82.99 2.83
23 12 -1 3.75 0.78
23 -12 -1 3.53 0.61
23 -12 0 49.40 2.20
24 0 -1 -0.34 0.46
24 0 0 4.69 0.93
24 0 1 0.80 0.48
24 1 -1 3.34 0.83
24 -1 0 4.51 0.86
24 1 0 4.34 0.86
24 -1 1 5.04 0.86
24 1 1 3.80 0.81
24 2 -1 35.26 2.28
24 -2 0 1.70 0.55
24 2 0 0.51 0.42
24 -2 1 6.13 1.02
24 2 1 7.97 1.08
24 3 -1 5.74 1.03
24 3 0 0.48 0.31
0 0 0 0.00 0.00
TITL 088amm17_34_mP in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184 19.123750 34.620420 19.573469 90.0000 90.6240 90.0000
ZERR 1.00 0.000324 0.000494 0.000307 0.0000 0.0015 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H F P Rh
UNIT 54.00 66.00 24.00 2.00 1.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 12102
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.146
_oxdiff_exptl_absorpt_empirical_full_min 0.571
data_1-C4H8-SC-SC
# start Validation Reply Form
_vrf_PLAT029_1-C4H8-SC-SC
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.857 Why?
RESPONSE: The sequential two single-crystal to single-crystal transformations
caused a loss in data quality. Because of this, this data set was collected to
satisfy an aceptable atom connectivity model only.
;
_vrf_THETM01_1-C4H8-SC-SC
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The sequential two single-crystal to single-crystal transformations
caused a loss in data quality at high angles. Because of this, this data set
was collected to satisfy a sine(theta_max)/wavelenght of 0.56 giving a model
for atom connectivity with an acceptable R-factor.
;
_vrf_PLAT023_1-C4H8-SC-SC
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 58.93 Degree
RESPONSE: The sequential two single-crystal to single-crystal transformations
caused a loss in data quality. Because of this, this data set was collected to
satisfy an aceptable atom connectivity model only.
;
_vrf_PLAT088_1-C4H8-SC-SC
;
PROBLEM: Poor Data / Parameter Ratio .................... 7.55 Note
RESPONSE: The sequential two single-crystal to single-crystal transformations
caused a loss in data quality. Because of this, the data/parameter ratio is
acceptable.
;
_vrf_PLAT911_1-C4H8-SC-SC
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.556 1560 Report
RESPONSE: The sequential two single-crystal to single-crystal transformations
caused a loss in data quality. Because of this, this data set was collected to
satisfy an aceptable atom connectivity model only.
;
# end Validation Reply Form
_audit_creation_date 2019-01-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number '2018/1'
_audit_contact_author_address ?
_audit_contact_author_email ?
_audit_contact_author_name ''
_audit_contact_author_phone ?
_publ_contact_author_id_orcid ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
(2009), J. Appl. Cryst. 42, 339-341.
Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C30 H56 P2 Rh, C32 H12 B F24'
_chemical_formula_sum 'C62 H68 B F24 P2 Rh'
_chemical_formula_weight 1444.82
_chemical_melting_point ?
_chemical_oxdiff_formula 'C54 H66 B1 Rh1 P2 F24'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Rh' 'Rh' 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system 'triclinic'
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 12.7582(16)
_cell_length_b 12.9595(15)
_cell_length_c 19.8097(8)
_cell_angle_alpha 92.028(6)
_cell_angle_beta 90.685(7)
_cell_angle_gamma 96.2300(10)
_cell_volume 3253.5(6)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 3254
_cell_measurement_temperature 150.01(11)
_cell_measurement_theta_max 74.0390
_cell_measurement_theta_min 3.4400
_shelx_estimated_absorpt_T_max 0.601
_shelx_estimated_absorpt_T_min 0.317
_exptl_absorpt_coefficient_mu 3.545
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.84934
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour orange
_exptl_crystal_colour_primary orange
_exptl_crystal_density_diffrn 1.475
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description prism
_exptl_crystal_F_000 1472
_exptl_crystal_size_max 0.42
_exptl_crystal_size_mid 0.38
_exptl_crystal_size_min 0.16
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_av_unetI/netI 0.0888
_diffrn_reflns_Laue_measured_fraction_full 0.857
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 11700
_diffrn_reflns_point_group_measured_fraction_full 0.857
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full 58.930
_diffrn_reflns_theta_max 58.930
_diffrn_reflns_theta_min 4.467
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 150.01(11)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type Atlas
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
--------------------------------------------------------------------------
1 \w 2.00 28.00 1.00 3.00 -- -42.16 57.00-180.00 26
2 \w -69.00 -16.00 1.00 3.00 -- -42.16 57.00-180.00 53
3 \w -77.00 31.00 1.00 3.00 -- -42.16 19.00 120.00 108
4 \w 63.00 129.00 1.00 3.00 -- 42.16 178.00 -30.00 66
5 \w 63.00 91.00 1.00 3.00 -- 42.16 178.00 60.00 28
6 \w 58.00 109.00 1.00 15.00 -- 111.00-125.00 -30.00 51
7 \w 52.00 90.00 1.00 15.00 -- 111.00 -30.00 -90.00 38
8 \w 43.00 98.00 1.00 15.00 -- 111.00 -45.00 -30.00 55
9 \w 63.00 121.00 1.00 15.00 -- 111.00-125.00-150.00 58
10 \w 90.00 167.00 1.00 15.00 -- 111.00 45.00 90.00 77
11 \w 39.00 93.00 1.00 15.00 -- 111.00 -95.00 120.00 54
12 \w 50.00 75.00 1.00 15.00 -- 111.00 -30.00 -60.00 25
13 \w 36.00 86.00 1.00 15.00 -- 111.00 -30.00-180.00 50
14 \w 94.00 169.00 1.00 15.00 -- 111.00 125.00 90.00 75
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.0814261000
_diffrn_orient_matrix_UB_12 0.0966165000
_diffrn_orient_matrix_UB_13 -0.0026388000
_diffrn_orient_matrix_UB_21 -0.0893349000
_diffrn_orient_matrix_UB_22 0.0705756000
_diffrn_orient_matrix_UB_23 0.0064422000
_diffrn_orient_matrix_UB_31 0.0121366000
_diffrn_orient_matrix_UB_32 0.0018586000
_diffrn_orient_matrix_UB_33 0.0775146000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 8545
_reflns_number_total 11700
_reflns_odcompleteness_completeness 80.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 69.95
_reflns_special_details
;
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max 1.992
_refine_diff_density_min -1.406
_refine_diff_density_rms 0.176
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.139
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1029
_refine_ls_number_reflns 11700
_refine_ls_number_restraints 1171
_refine_ls_R_factor_all 0.1346
_refine_ls_R_factor_gt 0.1095
_refine_ls_restrained_S_all 1.121
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2956
_refine_ls_wR_factor_ref 0.3237
_refine_special_details
;
Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
Scales: 0.561(5)
0.439(5)
2. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
3. Restrained distances
F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1-F2 \\sim F2-F3 \\sim F3-F1
with sigma of 0.02
C37-F1 \\sim C37-F2 \\sim C37-F3 \\sim C37-F1A \\sim C37-F3A \\sim C37-F2A
with sigma of 0.02
F7-F8 \\sim F7-F9 \\sim F8A-F7A \\sim F9A-F7A
with sigma of 0.04
C45-F7 \\sim C45-F8 \\sim C45-F9 \\sim C45-F8A \\sim C45-F9A \\sim C45-F7A
with sigma of 0.02
F19-F20 \\sim F19-F21 \\sim F20-F21 \\sim F21A-F20A \\sim F21A-F19A \\sim
F20A-F19A
with sigma of 0.04
C61-F19 \\sim C61-F20 \\sim C61-F21 \\sim C61-F21A \\sim C61-F20A \\sim
C61-F19A
with sigma of 0.02
F4-F5 \\sim F4-F6 \\sim F5-F6 \\sim F5A-F4A \\sim F5A-F6A \\sim F4A-F6A
with sigma of 0.04
C38-F4 \\sim C38-F5 \\sim C38-F6 \\sim C38-F5A \\sim C38-F4A \\sim C38-F6A
with sigma of 0.02
F10-F11 \\sim F10-F12 \\sim F11-F12 \\sim F11A-F12A \\sim F11A-F10A \\sim
F12A-F10A
with sigma of 0.04
C46-F10 \\sim C46-F11 \\sim C46-F12 \\sim C46-F11A \\sim C46-F12A \\sim
C46-F10A
with sigma of 0.02
F23-F22 \\sim F22-F24 \\sim F24A-F22A \\sim F24A-F23A
with sigma of 0.04
C62-F23 \\sim C62-F22 \\sim C62-F24 \\sim C62-F24A \\sim C62-F22A \\sim
C62-F23A
with sigma of 0.02
C54-F16 \\sim C54-F17 \\sim C54-F18 \\sim C54-F16A \\sim C54-F17A \\sim
C54-F18A
with sigma of 0.02
F13-F14 \\sim F13-F15 \\sim F14-F15 \\sim F15A-F14A \\sim F15A-F13A \\sim
F14A-F13A
with sigma of 0.04
C53-F13 \\sim C53-F14 \\sim C53-F15 \\sim C53-F15A \\sim C53-F14A \\sim
C53-F13A
with sigma of 0.02
C4A-C2A \\sim C4-C2
with sigma of 0.02
C3-C2 \\sim C3A-C2A
with sigma of 0.02
C1A-C2A \\sim C1-C2
with sigma of 0.02
Rh1-H3AC \\sim Rh1-H3A
with sigma of 0.02
4. Rigid bond restraints
C2A, C1A, C3A, C4A, C2, C1, C3, C4
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C37 \\sim F1 \\sim F1A \\sim F2A \\sim F3A \\sim F2 \\sim F3: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C45 \\sim F7A \\sim F8A \\sim F9A \\sim F7 \\sim F8 \\sim F9: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C61 \\sim F19A \\sim F20A \\sim F21A \\sim F19 \\sim F20 \\sim F21: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C38 \\sim F4A \\sim F5A \\sim F6A \\sim F4 \\sim F5 \\sim F6: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C62 \\sim F22A \\sim F23A \\sim F24A \\sim F22 \\sim F23 \\sim F24: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C46 \\sim F10A \\sim F11A \\sim F12A \\sim F10 \\sim F11 \\sim F12: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C54 \\sim F16A \\sim F17A \\sim F18A \\sim F16 \\sim F17 \\sim F18: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C53 \\sim F13A \\sim F14A \\sim F15A \\sim F13 \\sim F14 \\sim F15: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C2A \\sim C1A \\sim C3A \\sim C4A \\sim C2 \\sim C1 \\sim C3 \\sim C4: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F4) \\sim Ueq, Uanis(F4A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F22) = Uanis(F22A)
Uanis(F6) = Uanis(F6A)
Uanis(F5) = Uanis(F5A)
Uanis(F18) = Uanis(F18A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C1A)
Uanis(C4) = Uanis(C4A)
Uanis(C1) = Uanis(C3A)
6. Rigid body (RIGU) restrains
C37, F1, F1A, F2A, F3A, F2, F3
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C45, F7A, F8A, F9A, F7, F8, F9
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C61, F19A, F20A, F21A, F19, F20, F21
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C38, F4A, F5A, F6A, F4, F5, F6
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C46, F10A, F11A, F12A, F10, F11, F12
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C62, F22A, F23A, F24A, F22, F23, F24
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C54, F16A, F17A, F18A, F16, F17, F18
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C53, F13A, F14A, F15A, F13, F14, F15
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(2)
Sof(F7)=Sof(F8)=Sof(F9)=FVAR(2)
Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(3)
Sof(F22)=Sof(F23)=Sof(F24)=FVAR(3)
Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(4)
Sof(F16)=Sof(F17)=Sof(F18)=FVAR(4)
Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(5)
Sof(F13)=Sof(F14)=Sof(F15)=FVAR(5)
Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(6)
Sof(F19)=Sof(F20)=Sof(F21)=FVAR(6)
Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(7)
Sof(F4)=Sof(F5)=Sof(F6)=FVAR(7)
Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(8)
Sof(F10)=Sof(F11)=Sof(F12)=FVAR(8)
Sof(C2A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(9)
Sof(C2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=
Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(9)
8.a Ternary CH refined with riding coordinates:
C25(H25), C19(H19), C13(H13), C7(H7)
8.b Secondary CH2 refined with riding coordinates:
C5(H5A,H5B), C6(H6A,H6B), C30(H30A,H30B), C29(H29A,H29B), C28(H28A,H28B),
C27(H27A,H27B), C26(H26A,H26B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
C23(H23A,H23B), C24(H24A,H24B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
H16B), C17(H17A,H17B), C18(H18A,H18B), C12(H12A,H12B), C11(H11A,H11B),
C10(H10A,H10B), C9(H9A,H9B), C8(H8A,H8B)
8.c Aromatic/amide H refined with riding coordinates:
C32(H32), C34(H34), C36(H36), C40(H40), C42(H42), C44(H44), C48(H48),
C50(H50), C52(H52), C56(H56), C58(H58), C60(H60)
8.d X=CH2 refined with riding coordinates:
C1A(H1AA,H1AB), C1(H1A,H1B)
8.e Idealised Me refined as rotating group:
C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.68569(8) 0.69404(8) 0.25210(4) 0.0489(4) Uani 1 1 d D . . . .
P2 P 0.7667(2) 0.8058(3) 0.18126(12) 0.0409(8) Uani 1 1 d . . . . .
P1 P 0.8019(2) 0.7676(2) 0.32852(13) 0.0404(7) Uani 1 1 d . . . . .
C5 C 0.8769(10) 0.8867(10) 0.2947(7) 0.055(3) Uani 1 1 d . . . . .
H5A H 0.840243 0.948557 0.305847 0.066 Uiso 1 1 calc R . . . .
H5B H 0.948574 0.897670 0.315233 0.066 Uiso 1 1 calc R . . . .
C6 C 0.8830(10) 0.8725(9) 0.2257(7) 0.059(4) Uani 1 1 d . . . . .
H6A H 0.943479 0.832711 0.216078 0.071 Uiso 1 1 calc R . . . .
H6B H 0.898981 0.941540 0.206101 0.071 Uiso 1 1 calc R . . . .
C25 C 0.8073(9) 0.7422(10) 0.1025(5) 0.042(3) Uani 1 1 d . . . . .
H25 H 0.741115 0.715125 0.077197 0.050 Uiso 1 1 calc R . . . .
C30 C 0.8664(11) 0.6481(10) 0.1162(5) 0.049(3) Uani 1 1 d . . . . .
H30A H 0.824258 0.601344 0.146538 0.059 Uiso 1 1 calc R . . . .
H30B H 0.934391 0.671907 0.139426 0.059 Uiso 1 1 calc R . . . .
C29 C 0.8878(12) 0.5870(11) 0.0494(6) 0.059(4) Uani 1 1 d . . . . .
H29A H 0.929824 0.529318 0.059372 0.071 Uiso 1 1 calc R . . . .
H29B H 0.820077 0.556990 0.028228 0.071 Uiso 1 1 calc R . . . .
C28 C 0.9486(11) 0.6615(10) 0.0003(6) 0.054(4) Uani 1 1 d . . . . .
H28A H 1.020190 0.683080 0.019045 0.065 Uiso 1 1 calc R . . . .
H28B H 0.956099 0.624065 -0.043492 0.065 Uiso 1 1 calc R . . . .
C27 C 0.8940(11) 0.7564(11) -0.0113(5) 0.051(3) Uani 1 1 d . . . . .
H27A H 0.826825 0.735713 -0.036153 0.061 Uiso 1 1 calc R . . . .
H27B H 0.938816 0.804023 -0.039680 0.061 Uiso 1 1 calc R . . . .
C26 C 0.8709(11) 0.8145(10) 0.0561(5) 0.048(3) Uani 1 1 d . . . . .
H26A H 0.938197 0.842011 0.078801 0.058 Uiso 1 1 calc R . . . .
H26B H 0.831194 0.873974 0.046373 0.058 Uiso 1 1 calc R . . . .
C19 C 0.6871(11) 0.9067(11) 0.1510(6) 0.052(3) Uani 1 1 d . . . . .
H19 H 0.731098 0.949974 0.118848 0.062 Uiso 1 1 calc R . . . .
C20 C 0.5893(15) 0.8568(16) 0.1125(9) 0.094(7) Uani 1 1 d . . . . .
H20A H 0.545862 0.810539 0.142487 0.113 Uiso 1 1 calc R . . . .
H20B H 0.610642 0.814199 0.073592 0.113 Uiso 1 1 calc R . . . .
C21 C 0.5231(16) 0.9425(16) 0.0868(9) 0.097(8) Uani 1 1 d . . . . .
H21A H 0.565909 0.987716 0.055914 0.117 Uiso 1 1 calc R . . . .
H21B H 0.460129 0.909639 0.061458 0.117 Uiso 1 1 calc R . . . .
C22 C 0.4894(13) 1.0068(14) 0.1461(8) 0.071(5) Uani 1 1 d . . . . .
H22A H 0.447231 1.061091 0.129940 0.085 Uiso 1 1 calc R . . . .
H22B H 0.445142 0.962083 0.176552 0.085 Uiso 1 1 calc R . . . .
C23 C 0.5844(16) 1.0555(14) 0.1828(9) 0.086(6) Uani 1 1 d . . . . .
H23A H 0.562117 1.097490 0.221700 0.103 Uiso 1 1 calc R . . . .
H23B H 0.624997 1.103419 0.152443 0.103 Uiso 1 1 calc R . . . .
C24 C 0.6572(13) 0.9786(13) 0.2089(7) 0.070(4) Uani 1 1 d . . . . .
H24A H 0.721821 1.017225 0.229192 0.084 Uiso 1 1 calc R . . . .
H24B H 0.621070 0.936740 0.244299 0.084 Uiso 1 1 calc R . . . .
C13 C 0.9038(10) 0.6878(10) 0.3562(5) 0.048(3) Uani 1 1 d . . . . .
H13 H 0.953481 0.732493 0.387230 0.058 Uiso 1 1 calc R . . . .
C14 C 0.9676(12) 0.6511(12) 0.2974(6) 0.059(4) Uani 1 1 d . . . . .
H14A H 1.005136 0.711877 0.275797 0.070 Uiso 1 1 calc R . . . .
H14B H 0.919662 0.612632 0.263297 0.070 Uiso 1 1 calc R . . . .
C15 C 1.0494(15) 0.5789(15) 0.3232(8) 0.082(6) Uani 1 1 d . . . . .
H15A H 1.089563 0.554529 0.284451 0.098 Uiso 1 1 calc R . . . .
H15B H 1.099907 0.619110 0.355078 0.098 Uiso 1 1 calc R . . . .
C16 C 0.9963(14) 0.4867(12) 0.3579(7) 0.067(4) Uani 1 1 d . . . . .
H16A H 1.049390 0.441710 0.372939 0.081 Uiso 1 1 calc R . . . .
H16B H 0.945881 0.445399 0.326492 0.081 Uiso 1 1 calc R . . . .
C17 C 0.9390(16) 0.5264(15) 0.4180(8) 0.080(5) Uani 1 1 d . . . . .
H17A H 0.990409 0.566318 0.449409 0.096 Uiso 1 1 calc R . . . .
H17B H 0.904317 0.466832 0.442195 0.096 Uiso 1 1 calc R . . . .
C18 C 0.8559(14) 0.5960(16) 0.3964(8) 0.078(5) Uani 1 1 d . . . . .
H18A H 0.821735 0.622619 0.437153 0.094 Uiso 1 1 calc R . . . .
H18B H 0.800824 0.554276 0.368445 0.094 Uiso 1 1 calc R . . . .
C7 C 0.7399(10) 0.8089(11) 0.4071(5) 0.044(3) Uani 1 1 d . . . . .
H7 H 0.706746 0.744320 0.427822 0.053 Uiso 1 1 calc R . . . .
C12 C 0.6505(11) 0.8758(12) 0.3930(6) 0.054(3) Uani 1 1 d . . . . .
H12A H 0.600692 0.839755 0.358920 0.065 Uiso 1 1 calc R . . . .
H12B H 0.679849 0.942876 0.374823 0.065 Uiso 1 1 calc R . . . .
C11 C 0.5916(12) 0.8954(13) 0.4599(6) 0.059(4) Uani 1 1 d . . . . .
H11A H 0.532797 0.937351 0.451125 0.071 Uiso 1 1 calc R . . . .
H11B H 0.561684 0.828298 0.477818 0.071 Uiso 1 1 calc R . . . .
C10 C 0.6686(12) 0.9527(12) 0.5115(6) 0.056(4) Uani 1 1 d . . . . .
H10A H 0.695065 1.021546 0.494614 0.067 Uiso 1 1 calc R . . . .
H10B H 0.631755 0.963923 0.554449 0.067 Uiso 1 1 calc R . . . .
C9 C 0.7604(13) 0.8907(12) 0.5241(6) 0.061(4) Uani 1 1 d . . . . .
H9A H 0.734229 0.825691 0.546133 0.074 Uiso 1 1 calc R . . . .
H9B H 0.811342 0.931200 0.555621 0.074 Uiso 1 1 calc R . . . .
C8 C 0.8171(10) 0.8636(11) 0.4598(5) 0.046(3) Uani 1 1 d . . . . .
H8A H 0.871825 0.817755 0.470547 0.056 Uiso 1 1 calc R . . . .
H8B H 0.852660 0.927898 0.441166 0.056 Uiso 1 1 calc R . . . .
C2A C 0.543(3) 0.585(4) 0.228(2) 0.076(3) Uani 0.380(15) 1 d D U P A 2
C1A C 0.606(4) 0.583(4) 0.1726(19) 0.076(3) Uani 0.380(15) 1 d D U P A 2
H1AA H 0.673416 0.558115 0.176515 0.091 Uiso 0.380(15) 1 calc R . P A 2
H1AB H 0.582910 0.605329 0.130466 0.091 Uiso 0.380(15) 1 calc R . P A 2
C3A C 0.586(4) 0.548(4) 0.289(2) 0.076(3) Uani 0.380(15) 1 d D U P A 2
H3AA H 0.569848 0.472600 0.290865 0.115 Uiso 0.380(15) 1 calc GR . P A 2
H3AB H 0.555656 0.581290 0.328649 0.115 Uiso 0.380(15) 1 calc GR . P A 2
H3AC H 0.663075 0.565753 0.290589 0.115 Uiso 0.380(15) 1 calc DGR . P A 2
C4A C 0.445(3) 0.642(4) 0.244(2) 0.084(4) Uani 0.380(15) 1 d D U P A 2
H4AA H 0.453364 0.673689 0.289646 0.127 Uiso 0.380(15) 1 calc GR . P A 2
H4AB H 0.381795 0.592304 0.241324 0.127 Uiso 0.380(15) 1 calc GR . P A 2
H4AC H 0.439567 0.696185 0.211305 0.127 Uiso 0.380(15) 1 calc GR . P A 2
C31 C 0.2732(8) 0.3128(9) 0.1824(5) 0.034(2) Uani 1 1 d . . . . .
C32 C 0.2328(9) 0.4058(9) 0.1737(5) 0.040(3) Uani 1 1 d . . . . .
H32 H 0.175768 0.423838 0.200517 0.048 Uiso 1 1 calc R . . . .
C33 C 0.2765(10) 0.4748(9) 0.1247(5) 0.043(3) Uani 1 1 d . . . . .
C34 C 0.3560(10) 0.4510(9) 0.0851(5) 0.044(3) Uani 1 1 d . . . . .
H34 H 0.382714 0.496823 0.051424 0.053 Uiso 1 1 calc R . . . .
C35 C 0.3981(9) 0.3587(9) 0.0943(5) 0.039(3) Uani 1 1 d . . . . .
C36 C 0.3586(9) 0.2912(9) 0.1421(5) 0.037(3) Uani 1 1 d . . . . .
H36 H 0.389731 0.228708 0.147998 0.044 Uiso 1 1 calc R . . . .
C37 C 0.2316(9) 0.5755(10) 0.1175(5) 0.065(2) Uani 1 1 d D U . . .
C38 C 0.4908(10) 0.3332(8) 0.0529(5) 0.059(2) Uani 1 1 d D U . . .
C39 C 0.3090(8) 0.2732(8) 0.3073(5) 0.031(2) Uani 1 1 d . . . . .
C40 C 0.4048(10) 0.2343(10) 0.3189(5) 0.041(3) Uani 1 1 d . . . . .
H40 H 0.424794 0.179844 0.290064 0.049 Uiso 1 1 calc R . . . .
C41 C 0.4716(10) 0.2732(11) 0.3716(6) 0.047(3) Uani 1 1 d . . . . .
C42 C 0.4497(9) 0.3558(11) 0.4138(6) 0.048(3) Uani 1 1 d . . . . .
H42 H 0.496798 0.382837 0.449211 0.058 Uiso 1 1 calc R . . . .
C43 C 0.3561(11) 0.3967(10) 0.4015(6) 0.045(3) Uani 1 1 d . . . . .
C44 C 0.2871(9) 0.3588(9) 0.3497(5) 0.037(3) Uani 1 1 d . . . . .
H44 H 0.224288 0.390414 0.342446 0.044 Uiso 1 1 calc R . . . .
C45 C 0.5748(11) 0.2282(11) 0.3816(6) 0.077(3) Uani 1 1 d D U . . .
C46 C 0.3324(8) 0.4909(10) 0.4450(5) 0.059(2) Uani 1 1 d D U . . .
C47 C 0.1059(9) 0.2396(9) 0.2592(5) 0.039(3) Uani 1 1 d . . . . .
C48 C 0.0306(8) 0.2558(9) 0.2110(5) 0.038(3) Uani 1 1 d . . . . .
H48 H 0.053777 0.273162 0.167047 0.046 Uiso 1 1 calc R . . . .
C49 C -0.0761(11) 0.2482(10) 0.2232(6) 0.049(3) Uani 1 1 d . . . . .
C50 C -0.1136(11) 0.2257(11) 0.2871(7) 0.055(3) Uani 1 1 d . . . . .
H50 H -0.186583 0.223805 0.296696 0.066 Uiso 1 1 calc R . . . .
C51 C -0.0425(10) 0.2064(10) 0.3356(6) 0.044(3) Uani 1 1 d . . . . .
C52 C 0.0657(9) 0.2151(9) 0.3227(5) 0.040(3) Uani 1 1 d . . . . .
H52 H 0.113386 0.203994 0.358301 0.048 Uiso 1 1 calc R . . . .
C53 C -0.1505(10) 0.2727(12) 0.1695(7) 0.087(3) Uani 1 1 d D U . . .
C54 C -0.0782(9) 0.1790(9) 0.4057(7) 0.064(2) Uani 1 1 d D U . . .
C55 C 0.2347(8) 0.1123(9) 0.2215(5) 0.037(3) Uani 1 1 d . . . . .
C56 C 0.2140(9) 0.0739(9) 0.1549(6) 0.041(3) Uani 1 1 d . . . . .
H56 H 0.203755 0.121750 0.120839 0.049 Uiso 1 1 calc R . . . .
C57 C 0.2077(10) -0.0319(10) 0.1368(6) 0.044(3) Uani 1 1 d . . . . .
C58 C 0.2201(11) -0.1046(10) 0.1857(7) 0.056(4) Uani 1 1 d . . . . .
H58 H 0.215736 -0.176633 0.173920 0.067 Uiso 1 1 calc R . . . .
C59 C 0.2389(11) -0.0692(11) 0.2513(6) 0.052(3) Uani 1 1 d . . . . .
C60 C 0.2468(11) 0.0386(11) 0.2693(6) 0.052(3) Uani 1 1 d . . . . .
H60 H 0.260681 0.060691 0.315048 0.063 Uiso 1 1 calc R . . . .
C61 C 0.1890(8) -0.0652(8) 0.0656(6) 0.059(2) Uani 1 1 d D U . . .
C62 C 0.2568(12) -0.1413(11) 0.3048(7) 0.091(3) Uani 1 1 d D U . . .
B1 B 0.2309(10) 0.2337(9) 0.2418(6) 0.037(3) Uani 1 1 d . . . . .
F1 F 0.1299(13) 0.5632(16) 0.1010(12) 0.076(4) Uani 0.405(14) 1 d D U P B 1
F1A F 0.1377(13) 0.5811(13) 0.1431(10) 0.084(3) Uani 0.595(14) 1 d D U P B 2
F2A F 0.2262(16) 0.6044(12) 0.0545(6) 0.072(3) Uani 0.595(14) 1 d D U P B 2
F3A F 0.2951(15) 0.6538(11) 0.1462(9) 0.085(3) Uani 0.595(14) 1 d D U P B 2
F4A F 0.504(3) 0.368(3) -0.0102(12) 0.063(4) Uani 0.29(3) 1 d D U P C 2
F5A F 0.479(3) 0.2290(14) 0.040(2) 0.065(2) Uani 0.29(3) 1 d D U P C 2
F6A F 0.5829(17) 0.355(3) 0.0862(15) 0.061(3) Uani 0.29(3) 1 d D U P C 2
F7A F 0.6148(10) 0.2461(13) 0.4425(6) 0.083(3) Uani 0.728(12) 1 d D U P D 2
F8A F 0.5613(10) 0.1239(11) 0.3761(8) 0.090(3) Uani 0.728(12) 1 d D U P D 2
F9A F 0.6430(10) 0.2588(15) 0.3364(7) 0.091(3) Uani 0.728(12) 1 d D U P D 2
F10A F 0.336(3) 0.460(3) 0.5078(11) 0.063(4) Uani 0.33(4) 1 d D U P E 2
F11A F 0.246(2) 0.536(3) 0.4321(17) 0.065(4) Uani 0.33(4) 1 d D U P E 2
F12A F 0.413(2) 0.568(2) 0.4397(17) 0.062(4) Uani 0.33(4) 1 d D U P E 2
F13A F -0.127(2) 0.3776(17) 0.1605(17) 0.094(5) Uani 0.41(3) 1 d D U P F 2
F14A F -0.137(2) 0.234(3) 0.1072(10) 0.093(4) Uani 0.41(3) 1 d D U P F 2
F15A F -0.2543(15) 0.265(3) 0.1808(17) 0.088(4) Uani 0.41(3) 1 d D U P F 2
F16A F -0.1817(11) 0.164(2) 0.4182(11) 0.075(3) Uani 0.55(3) 1 d D U P G 2
F17A F -0.0370(16) 0.2538(13) 0.4530(7) 0.065(3) Uani 0.55(3) 1 d D U P G 2
F18A F -0.0236(19) 0.0993(18) 0.4252(10) 0.060(3) Uani 0.55(3) 1 d D U P G 2
F19A F 0.153(3) -0.1675(12) 0.0643(15) 0.065(4) Uani 0.42(4) 1 d D U P H 2
F20A F 0.102(2) -0.019(2) 0.047(2) 0.064(4) Uani 0.42(4) 1 d D U P H 2
F21A F 0.266(2) -0.044(3) 0.0227(15) 0.062(4) Uani 0.42(4) 1 d D U P H 2
F22A F 0.175(2) -0.145(2) 0.3491(11) 0.094(3) Uani 0.54(4) 1 d D U P I 2
F23A F 0.267(3) -0.2411(13) 0.2889(14) 0.093(4) Uani 0.54(4) 1 d D U P I 2
F24A F 0.337(2) -0.1152(18) 0.3490(12) 0.093(4) Uani 0.54(4) 1 d D U P I 2
F2 F 0.278(2) 0.6370(17) 0.0745(11) 0.084(4) Uani 0.405(14) 1 d D U P B 1
F3 F 0.232(2) 0.6277(16) 0.1755(9) 0.077(4) Uani 0.405(14) 1 d D U P B 1
F4 F 0.4720(13) 0.3507(13) -0.0126(5) 0.064(3) Uani 0.71(3) 1 d D U P C 1
F5 F 0.5134(13) 0.2353(9) 0.0551(8) 0.065(2) Uani 0.71(3) 1 d D U P C 1
F6 F 0.5774(9) 0.4000(13) 0.0694(7) 0.061(3) Uani 0.71(3) 1 d D U P C 1
F7 F 0.576(3) 0.160(3) 0.4289(15) 0.089(4) Uani 0.272(12) 1 d D U P D 1
F8 F 0.613(3) 0.187(3) 0.3268(12) 0.081(4) Uani 0.272(12) 1 d D U P D 1
F9 F 0.651(2) 0.302(2) 0.4042(19) 0.089(4) Uani 0.272(12) 1 d D U P D 1
F10 F 0.2273(9) 0.4940(16) 0.4484(8) 0.059(3) Uani 0.67(4) 1 d D U P E 1
F11 F 0.3787(17) 0.5802(10) 0.4240(9) 0.069(3) Uani 0.67(4) 1 d D U P E 1
F12 F 0.3626(13) 0.4845(15) 0.5092(6) 0.061(3) Uani 0.67(4) 1 d D U P E 1
F13 F -0.2457(12) 0.281(2) 0.1956(12) 0.090(4) Uani 0.59(3) 1 d D U P F 1
F14 F -0.1204(16) 0.3544(19) 0.1336(11) 0.095(4) Uani 0.59(3) 1 d D U P F 1
F15 F -0.1629(17) 0.1889(19) 0.1248(10) 0.093(4) Uani 0.59(3) 1 d D U P F 1
F16 F -0.087(3) 0.2626(16) 0.4460(11) 0.074(4) Uani 0.45(3) 1 d D U P G 1
F17 F -0.038(2) 0.105(2) 0.4401(13) 0.063(4) Uani 0.45(3) 1 d D U P G 1
F18 F -0.1778(13) 0.1266(19) 0.3983(10) 0.060(3) Uani 0.45(3) 1 d D U P G 1
F19 F 0.0978(13) -0.0413(17) 0.0369(12) 0.058(3) Uani 0.58(4) 1 d D U P H 1
F20 F 0.2656(14) -0.0119(17) 0.0267(10) 0.057(3) Uani 0.58(4) 1 d D U P H 1
F21 F 0.198(2) -0.1652(11) 0.0503(9) 0.065(3) Uani 0.58(4) 1 d D U P H 1
F22 F 0.214(3) -0.129(2) 0.3662(10) 0.094(3) Uani 0.46(4) 1 d D U P I 1
F23 F 0.224(3) -0.2397(16) 0.2849(16) 0.093(4) Uani 0.46(4) 1 d D U P I 1
F24 F 0.3588(17) -0.133(2) 0.3261(16) 0.092(4) Uani 0.46(4) 1 d D U P I 1
C2 C 0.577(2) 0.560(3) 0.2618(14) 0.076(3) Uani 0.620(15) 1 d D U P A 1
C1 C 0.574(2) 0.607(2) 0.3245(12) 0.076(3) Uani 0.620(15) 1 d D U P A 1
H1A H 0.548642 0.673531 0.329236 0.092 Uiso 0.620(15) 1 calc R . P A 1
H1B H 0.596897 0.574350 0.363223 0.092 Uiso 0.620(15) 1 calc R . P A 1
C3 C 0.547(2) 0.594(2) 0.1973(14) 0.076(3) Uani 0.620(15) 1 d D U P A 1
H3A H 0.571191 0.668373 0.194058 0.114 Uiso 0.620(15) 1 calc DGR . P A 1
H3B H 0.469857 0.583860 0.192211 0.114 Uiso 0.620(15) 1 calc GR . P A 1
H3C H 0.578701 0.554741 0.161396 0.114 Uiso 0.620(15) 1 calc GR . P A 1
C4 C 0.635(2) 0.461(2) 0.2632(14) 0.084(4) Uani 0.620(15) 1 d D U P A 1
H4A H 0.694891 0.468490 0.232892 0.127 Uiso 0.620(15) 1 calc GR . P A 1
H4B H 0.585949 0.400663 0.248260 0.127 Uiso 0.620(15) 1 calc GR . P A 1
H4C H 0.659496 0.451649 0.309302 0.127 Uiso 0.620(15) 1 calc GR . P A 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.0482(6) 0.0519(7) 0.0458(5) -0.0080(4) 0.0065(4) 0.0041(4)
P2 0.0429(16) 0.0464(19) 0.0366(12) -0.0037(12) 0.0047(11) 0.0208(14)
P1 0.0415(16) 0.0443(19) 0.0379(12) -0.0034(12) 0.0048(11) 0.0169(13)
C5 0.039(7) 0.040(8) 0.090(9) 0.001(7) 0.010(6) 0.028(6)
C6 0.048(7) 0.024(6) 0.106(10) -0.026(7) -0.044(8) 0.018(5)
C25 0.045(6) 0.044(7) 0.038(5) -0.006(5) 0.005(5) 0.020(6)
C30 0.073(9) 0.044(8) 0.035(5) -0.005(5) 0.012(5) 0.034(7)
C29 0.081(10) 0.041(8) 0.058(7) -0.013(6) 0.010(7) 0.029(7)
C28 0.065(8) 0.048(8) 0.054(6) -0.025(6) 0.006(6) 0.039(7)
C27 0.070(9) 0.045(8) 0.043(5) -0.009(5) 0.014(5) 0.030(7)
C26 0.062(8) 0.044(8) 0.044(5) -0.012(5) 0.014(5) 0.035(6)
C19 0.061(8) 0.053(9) 0.045(5) -0.009(6) 0.001(5) 0.027(7)
C20 0.095(13) 0.108(15) 0.090(10) -0.049(10) -0.030(10) 0.081(12)
C21 0.101(14) 0.119(16) 0.085(10) -0.048(11) -0.038(10) 0.086(13)
C22 0.068(10) 0.065(11) 0.086(9) -0.012(8) 0.004(8) 0.042(9)
C23 0.099(14) 0.059(11) 0.108(12) -0.023(9) -0.005(10) 0.059(10)
C24 0.078(11) 0.071(11) 0.067(7) -0.016(8) -0.002(7) 0.044(9)
C13 0.052(7) 0.053(9) 0.044(5) -0.013(6) 0.007(5) 0.030(6)
C14 0.071(9) 0.056(10) 0.056(6) 0.001(6) 0.031(6) 0.036(7)
C15 0.094(13) 0.092(15) 0.073(8) -0.005(9) 0.019(8) 0.072(12)
C16 0.092(12) 0.044(9) 0.072(8) 0.003(7) 0.007(8) 0.038(8)
C17 0.106(14) 0.070(12) 0.075(8) 0.008(8) 0.020(9) 0.054(11)
C18 0.063(10) 0.097(14) 0.084(9) 0.028(10) 0.024(8) 0.043(10)
C7 0.054(7) 0.045(8) 0.039(5) 0.008(5) 0.009(5) 0.025(6)
C12 0.052(8) 0.066(10) 0.050(6) -0.002(6) 0.018(5) 0.035(7)
C11 0.063(9) 0.068(10) 0.053(6) 0.012(6) 0.023(6) 0.039(8)
C10 0.077(10) 0.054(9) 0.044(6) -0.009(6) 0.017(6) 0.041(7)
C9 0.088(11) 0.058(9) 0.044(6) -0.012(6) 0.005(6) 0.040(8)
C8 0.048(7) 0.048(8) 0.047(6) 0.003(5) 0.013(5) 0.021(6)
C2A 0.064(6) 0.077(6) 0.076(6) -0.006(6) 0.011(6) -0.045(5)
C1A 0.062(6) 0.079(6) 0.075(6) -0.009(6) 0.005(6) -0.045(6)
C3A 0.066(6) 0.078(7) 0.073(6) -0.003(6) 0.016(6) -0.044(6)
C4A 0.073(7) 0.083(7) 0.087(7) -0.004(7) 0.014(7) -0.035(6)
C31 0.034(6) 0.032(6) 0.037(5) -0.010(5) 0.003(4) 0.009(5)
C32 0.041(6) 0.034(7) 0.046(5) -0.014(5) 0.005(5) 0.015(5)
C33 0.052(7) 0.033(7) 0.045(5) -0.011(5) 0.002(5) 0.020(6)
C34 0.056(7) 0.029(7) 0.046(5) -0.003(5) 0.005(5) 0.003(6)
C35 0.043(6) 0.031(7) 0.045(5) 0.001(5) 0.011(5) 0.008(5)
C36 0.035(6) 0.030(6) 0.047(5) -0.011(5) 0.007(5) 0.010(5)
C37 0.093(6) 0.033(5) 0.076(5) -0.005(4) -0.002(4) 0.038(5)
C38 0.052(5) 0.060(5) 0.069(4) -0.003(4) 0.025(4) 0.015(4)
C39 0.023(5) 0.025(6) 0.047(5) 0.007(5) 0.015(4) 0.004(4)
C40 0.040(7) 0.039(7) 0.045(5) -0.001(5) 0.015(5) 0.016(5)
C41 0.039(7) 0.047(8) 0.058(6) 0.000(6) 0.011(5) 0.018(6)
C42 0.033(6) 0.060(9) 0.051(6) -0.010(6) 0.006(5) 0.005(6)
C43 0.056(8) 0.029(7) 0.050(6) -0.010(5) 0.012(5) 0.006(6)
C44 0.038(6) 0.031(7) 0.044(5) -0.004(5) 0.007(5) 0.013(5)
C45 0.046(5) 0.109(7) 0.083(5) -0.008(5) -0.003(4) 0.044(6)
C46 0.057(5) 0.048(5) 0.071(4) -0.026(4) 0.005(4) 0.011(4)
C47 0.048(7) 0.028(6) 0.042(5) -0.012(5) 0.009(5) 0.010(5)
C48 0.030(6) 0.036(7) 0.049(5) -0.011(5) 0.011(5) 0.008(5)
C49 0.051(8) 0.042(8) 0.054(6) -0.008(6) 0.005(6) 0.013(6)
C50 0.042(7) 0.043(8) 0.081(8) -0.008(7) 0.017(7) 0.007(6)
C51 0.036(7) 0.045(8) 0.053(6) 0.003(6) 0.019(5) 0.008(6)
C52 0.041(6) 0.034(7) 0.047(5) -0.003(5) 0.000(5) 0.011(5)
C53 0.048(5) 0.156(9) 0.061(5) 0.005(5) 0.000(4) 0.028(6)
C54 0.054(5) 0.077(6) 0.068(5) 0.010(4) 0.030(4) 0.024(4)
C55 0.032(6) 0.032(7) 0.049(6) 0.000(5) 0.012(5) 0.017(5)
C56 0.040(6) 0.033(7) 0.051(6) -0.013(5) 0.000(5) 0.016(5)
C57 0.042(7) 0.035(7) 0.056(6) 0.007(6) 0.006(5) 0.011(5)
C58 0.063(8) 0.035(8) 0.073(8) -0.020(7) 0.003(7) 0.019(6)
C59 0.059(8) 0.047(9) 0.056(7) 0.000(6) 0.009(6) 0.025(7)
C60 0.055(8) 0.062(9) 0.042(5) -0.015(6) 0.007(5) 0.024(7)
C61 0.071(5) 0.044(5) 0.062(5) -0.018(4) -0.010(4) 0.013(4)
C62 0.163(9) 0.056(5) 0.057(5) -0.006(5) 0.002(5) 0.033(6)
B1 0.046(7) 0.024(7) 0.044(6) -0.005(5) 0.006(5) 0.021(5)
F1 0.093(7) 0.045(7) 0.094(7) -0.010(7) -0.005(6) 0.040(6)
F1A 0.101(7) 0.059(6) 0.101(7) 0.006(6) 0.019(6) 0.049(6)
F2A 0.110(8) 0.039(6) 0.071(5) 0.003(5) -0.006(5) 0.034(6)
F3A 0.110(8) 0.039(6) 0.110(7) -0.013(6) -0.010(6) 0.031(6)
F4A 0.054(8) 0.067(7) 0.067(6) -0.003(6) 0.026(6) 0.006(7)
F5A 0.057(6) 0.059(4) 0.082(5) -0.005(4) 0.032(4) 0.022(4)
F6A 0.049(4) 0.065(6) 0.072(5) -0.003(4) 0.025(4) 0.014(4)
F7A 0.059(6) 0.120(9) 0.075(5) -0.013(6) -0.014(5) 0.044(6)
F8A 0.061(6) 0.102(7) 0.114(7) -0.007(6) -0.011(5) 0.048(6)
F9A 0.054(6) 0.128(9) 0.101(6) 0.010(7) 0.020(5) 0.050(6)
F10A 0.062(8) 0.056(8) 0.066(6) -0.029(6) 0.007(6) 0.001(7)
F11A 0.065(7) 0.047(8) 0.085(8) -0.023(7) 0.010(6) 0.019(6)
F12A 0.060(7) 0.052(7) 0.074(7) -0.020(6) 0.007(7) 0.009(6)
F13A 0.067(8) 0.158(10) 0.061(10) 0.016(8) 0.000(9) 0.028(8)
F14A 0.063(8) 0.166(11) 0.053(7) 0.007(7) -0.001(6) 0.028(8)
F15A 0.045(6) 0.158(11) 0.063(8) -0.004(8) -0.007(6) 0.025(7)
F16A 0.059(5) 0.092(8) 0.080(7) 0.013(7) 0.034(5) 0.027(6)
F17A 0.059(7) 0.078(7) 0.063(5) 0.007(5) 0.034(6) 0.031(6)
F18A 0.052(5) 0.078(6) 0.055(6) 0.017(5) 0.031(4) 0.024(4)
F19A 0.075(8) 0.047(6) 0.072(7) -0.019(6) -0.014(7) 0.013(6)
F20A 0.072(7) 0.043(9) 0.074(9) -0.025(8) -0.018(6) 0.011(6)
F21A 0.079(6) 0.050(8) 0.057(6) -0.030(7) 0.000(5) 0.022(7)
F22A 0.168(8) 0.066(6) 0.053(5) 0.004(5) 0.006(5) 0.028(6)
F23A 0.165(11) 0.048(6) 0.071(6) -0.002(5) 0.000(8) 0.042(7)
F24A 0.166(9) 0.062(7) 0.056(7) 0.001(6) -0.007(6) 0.037(7)
F2 0.111(9) 0.049(8) 0.099(7) 0.008(6) 0.008(7) 0.034(7)
F3 0.112(9) 0.039(7) 0.085(7) -0.011(6) 0.003(6) 0.041(7)
F4 0.061(7) 0.070(6) 0.060(4) -0.005(4) 0.025(4) 0.002(5)
F5 0.057(6) 0.059(4) 0.082(5) -0.005(4) 0.032(4) 0.022(4)
F6 0.049(4) 0.065(6) 0.072(5) -0.003(4) 0.025(4) 0.014(4)
F7 0.064(8) 0.116(9) 0.096(7) 0.000(7) -0.004(7) 0.043(8)
F8 0.044(8) 0.112(10) 0.093(7) -0.009(7) 0.003(6) 0.050(8)
F9 0.056(8) 0.119(9) 0.097(8) -0.009(8) -0.004(7) 0.036(7)
F10 0.059(5) 0.046(7) 0.073(6) -0.024(5) 0.008(4) 0.014(5)
F11 0.076(7) 0.047(5) 0.084(6) -0.019(5) 0.016(6) 0.015(5)
F12 0.055(6) 0.058(7) 0.066(4) -0.030(5) 0.003(4) -0.011(5)
F13 0.041(5) 0.158(11) 0.075(9) -0.006(8) -0.004(6) 0.034(6)
F14 0.066(6) 0.166(10) 0.058(8) 0.023(7) -0.008(6) 0.032(7)
F15 0.059(7) 0.163(10) 0.060(7) -0.004(7) 0.003(6) 0.021(7)
F16 0.070(8) 0.081(7) 0.076(6) 0.002(6) 0.042(7) 0.024(7)
F17 0.055(7) 0.081(7) 0.058(8) 0.014(6) 0.033(6) 0.020(6)
F18 0.052(5) 0.078(6) 0.055(6) 0.017(5) 0.031(4) 0.024(4)
F19 0.069(5) 0.047(7) 0.058(7) -0.023(6) -0.022(5) 0.008(5)
F20 0.073(6) 0.048(8) 0.052(5) -0.029(6) 0.007(5) 0.024(6)
F21 0.087(8) 0.048(5) 0.061(6) -0.016(5) 0.001(6) 0.024(5)
F22 0.168(8) 0.066(6) 0.053(5) 0.004(5) 0.006(5) 0.028(6)
F23 0.166(11) 0.053(6) 0.065(6) 0.000(6) 0.000(8) 0.031(7)
F24 0.163(9) 0.059(8) 0.060(8) 0.002(7) -0.004(7) 0.042(7)
C2 0.064(6) 0.077(6) 0.076(6) -0.006(6) 0.011(6) -0.045(5)
C1 0.066(6) 0.078(7) 0.073(6) -0.003(6) 0.016(6) -0.044(6)
C3 0.062(6) 0.079(6) 0.075(6) -0.009(6) 0.005(6) -0.045(6)
C4 0.073(7) 0.083(7) 0.087(7) -0.004(7) 0.014(7) -0.035(6)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.234(3) . ?
Rh1 P1 2.222(3) . ?
Rh1 C2A 2.22(4) . ?
Rh1 C1A 2.25(4) . ?
Rh1 C3A 2.31(5) . ?
Rh1 C2 2.12(3) . ?
Rh1 C1 2.27(3) . ?
Rh1 C3 2.31(2) . ?
P2 C6 1.833(10) . ?
P2 C25 1.845(10) . ?
P2 C19 1.852(12) . ?
P1 C5 1.875(16) . ?
P1 C13 1.837(11) . ?
P1 C7 1.843(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.38(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C30 1.532(15) . ?
C25 C26 1.515(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.561(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.55(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.500(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.557(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C19 H19 1.0000 . ?
C19 C20 1.52(2) . ?
C19 C24 1.530(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.562(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.51(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.48(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.532(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.521(15) . ?
C13 C18 1.53(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.569(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.50(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.51(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.53(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C12 1.534(15) . ?
C7 C8 1.529(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.559(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.53(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.514(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.521(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C2A C1A 1.37(4) . ?
C2A C3A 1.46(4) . ?
C2A C4A 1.54(5) . ?
C1A H1AA 0.9500 . ?
C1A H1AB 0.9500 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C31 C32 1.376(15) . ?
C31 C36 1.406(16) . ?
C31 B1 1.646(18) . ?
C32 H32 0.9500 . ?
C32 C33 1.422(19) . ?
C33 C34 1.346(18) . ?
C33 C37 1.492(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(16) . ?
C35 C36 1.374(17) . ?
C35 C38 1.506(18) . ?
C36 H36 0.9500 . ?
C37 F1 1.326(17) . ?
C37 F1A 1.314(16) . ?
C37 F2A 1.319(14) . ?
C37 F3A 1.333(15) . ?
C37 F2 1.292(17) . ?
C37 F3 1.313(16) . ?
C38 F4A 1.349(18) . ?
C38 F5A 1.357(18) . ?
C38 F6A 1.338(17) . ?
C38 F4 1.349(14) . ?
C38 F5 1.333(14) . ?
C38 F6 1.356(14) . ?
C39 C40 1.391(16) . ?
C39 C44 1.422(15) . ?
C39 B1 1.659(15) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(18) . ?
C41 C42 1.389(18) . ?
C41 C45 1.510(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(18) . ?
C43 C44 1.385(17) . ?
C43 C46 1.528(16) . ?
C44 H44 0.9500 . ?
C45 F7A 1.309(14) . ?
C45 F8A 1.345(15) . ?
C45 F9A 1.298(15) . ?
C45 F7 1.316(18) . ?
C45 F8 1.316(18) . ?
C45 F9 1.347(19) . ?
C46 F10A 1.324(17) . ?
C46 F11A 1.325(17) . ?
C46 F12A 1.360(17) . ?
C46 F10 1.349(14) . ?
C46 F11 1.324(14) . ?
C46 F12 1.334(14) . ?
C47 C48 1.383(16) . ?
C47 C52 1.399(17) . ?
C47 B1 1.644(17) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(18) . ?
C49 C50 1.389(19) . ?
C49 C53 1.48(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.362(19) . ?
C51 C52 1.400(17) . ?
C51 C54 1.510(17) . ?
C52 H52 0.9500 . ?
C53 F13A 1.379(18) . ?
C53 F14A 1.338(17) . ?
C53 F15A 1.339(18) . ?
C53 F13 1.339(16) . ?
C53 F14 1.322(16) . ?
C53 F15 1.370(16) . ?
C54 F16A 1.341(16) . ?
C54 F17A 1.382(16) . ?
C54 F18A 1.370(16) . ?
C54 F16 1.339(16) . ?
C54 F17 1.339(17) . ?
C54 F18 1.377(16) . ?
C55 C56 1.404(16) . ?
C55 C60 1.387(18) . ?
C55 B1 1.617(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.398(17) . ?
C57 C58 1.395(19) . ?
C57 C61 1.469(18) . ?
C58 H58 0.9500 . ?
C58 C59 1.372(19) . ?
C59 C60 1.42(2) . ?
C59 C62 1.47(2) . ?
C60 H60 0.9500 . ?
C61 F19A 1.355(16) . ?
C61 F20A 1.362(17) . ?
C61 F21A 1.323(17) . ?
C61 F19 1.359(15) . ?
C61 F20 1.391(16) . ?
C61 F21 1.338(14) . ?
C62 F22A 1.367(17) . ?
C62 F23A 1.342(17) . ?
C62 F24A 1.343(17) . ?
C62 F22 1.351(17) . ?
C62 F23 1.344(18) . ?
C62 F24 1.354(18) . ?
C2 C1 1.37(4) . ?
C2 C3 1.43(3) . ?
C2 C4 1.54(5) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Rh1 C1A 96.8(11) . . ?
P2 Rh1 C3A 159.8(12) . . ?
P2 Rh1 C1 166.3(9) . . ?
P2 Rh1 C3 110.2(8) . . ?
P1 Rh1 P2 85.09(11) . . ?
P1 Rh1 C1A 161.6(15) . . ?
P1 Rh1 C3A 113.4(11) . . ?
P1 Rh1 C1 97.7(6) . . ?
P1 Rh1 C3 164.7(8) . . ?
C2A Rh1 P2 125.5(11) . . ?
C2A Rh1 P1 149.1(11) . . ?
C2A Rh1 C1A 35.5(11) . . ?
C2A Rh1 C3A 37.5(11) . . ?
C1A Rh1 C3A 63.0(15) . . ?
C2 Rh1 P2 146.1(7) . . ?
C2 Rh1 P1 127.9(8) . . ?
C2 Rh1 C1 36.2(9) . . ?
C2 Rh1 C3 37.4(9) . . ?
C1 Rh1 C3 67.2(10) . . ?
C6 P2 Rh1 107.5(5) . . ?
C6 P2 C25 109.6(6) . . ?
C6 P2 C19 107.5(6) . . ?
C25 P2 Rh1 113.0(4) . . ?
C25 P2 C19 103.4(5) . . ?
C19 P2 Rh1 115.6(5) . . ?
C5 P1 Rh1 110.6(4) . . ?
C13 P1 Rh1 116.3(4) . . ?
C13 P1 C5 104.8(6) . . ?
C13 P1 C7 104.8(5) . . ?
C7 P1 Rh1 112.9(4) . . ?
C7 P1 C5 106.7(6) . . ?
P1 C5 H5A 110.1 . . ?
P1 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 P1 108.0(11) . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
P2 C6 H6A 108.0 . . ?
P2 C6 H6B 108.0 . . ?
C5 C6 P2 117.2(12) . . ?
C5 C6 H6A 108.0 . . ?
C5 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
P2 C25 H25 106.7 . . ?
C30 C25 P2 112.0(7) . . ?
C30 C25 H25 106.7 . . ?
C26 C25 P2 114.2(8) . . ?
C26 C25 H25 106.7 . . ?
C26 C25 C30 110.0(10) . . ?
C25 C30 H30A 109.3 . . ?
C25 C30 H30B 109.3 . . ?
C25 C30 C29 111.4(9) . . ?
H30A C30 H30B 108.0 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C28 C29 C30 109.4(11) . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C27 C28 C29 112.4(11) . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C28 C27 C26 112.1(9) . . ?
H27A C27 H27B 107.9 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C25 C26 C27 110.7(11) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
P2 C19 H19 107.8 . . ?
C20 C19 P2 110.5(11) . . ?
C20 C19 H19 107.8 . . ?
C20 C19 C24 111.0(12) . . ?
C24 C19 P2 111.8(8) . . ?
C24 C19 H19 107.8 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C19 C20 C21 110.1(16) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 C20 109.8(13) . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 C21 108.8(14) . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C22 C23 C24 114.6(15) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C19 C24 C23 110.3(11) . . ?
C19 C24 H24A 109.6 . . ?
C19 C24 H24B 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
P1 C13 H13 107.4 . . ?
C14 C13 P1 112.0(8) . . ?
C14 C13 H13 107.4 . . ?
C14 C13 C18 111.1(12) . . ?
C18 C13 P1 111.2(9) . . ?
C18 C13 H13 107.4 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C13 C14 C15 110.0(10) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 111.7(15) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
C15 C16 C17 107.8(13) . . ?
H16A C16 H16B 108.5 . . ?
C17 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C18 111.5(13) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C13 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
C17 C18 C13 112.0(14) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
P1 C7 H7 106.6 . . ?
C12 C7 P1 111.8(7) . . ?
C12 C7 H7 106.6 . . ?
C8 C7 P1 114.3(9) . . ?
C8 C7 H7 106.6 . . ?
C8 C7 C12 110.3(10) . . ?
C7 C12 H12A 109.8 . . ?
C7 C12 H12B 109.8 . . ?
C7 C12 C11 109.2(9) . . ?
H12A C12 H12B 108.3 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C10 C11 C12 109.4(12) . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C9 C10 C11 110.4(11) . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C10 C9 C8 113.1(10) . . ?
H9A C9 H9B 107.8 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 C7 111.0(11) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C1A C2A Rh1 74(2) . . ?
C1A C2A C3A 115(4) . . ?
C1A C2A C4A 133(5) . . ?
C3A C2A Rh1 75(2) . . ?
C3A C2A C4A 110(4) . . ?
C4A C2A Rh1 108(3) . . ?
Rh1 C1A H1AA 78.3 . . ?
Rh1 C1A H1AB 121.9 . . ?
C2A C1A Rh1 71(2) . . ?
C2A C1A H1AA 120.0 . . ?
C2A C1A H1AB 120.0 . . ?
H1AA C1A H1AB 120.0 . . ?
Rh1 C3A H3AA 151.6 . . ?
Rh1 C3A H3AB 97.4 . . ?
Rh1 C3A H3AC 50.6 . . ?
C2A C3A Rh1 68(2) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C32 C31 C36 117.4(11) . . ?
C32 C31 B1 121.9(10) . . ?
C36 C31 B1 120.5(9) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(10) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C37 118.3(10) . . ?
C34 C33 C32 121.7(11) . . ?
C34 C33 C37 120.0(12) . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.7(12) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 C38 119.5(11) . . ?
C36 C35 C34 121.0(11) . . ?
C36 C35 C38 119.5(10) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.3(10) . . ?
C35 C36 H36 119.3 . . ?
F1 C37 C33 112.7(13) . . ?
F1A C37 C33 116.0(12) . . ?
F1A C37 F2A 106.5(13) . . ?
F1A C37 F3A 106.6(14) . . ?
F2A C37 C33 113.6(10) . . ?
F2A C37 F3A 101.8(13) . . ?
F3A C37 C33 111.0(11) . . ?
F2 C37 C33 115.3(15) . . ?
F2 C37 F1 107.1(14) . . ?
F2 C37 F3 107.3(14) . . ?
F3 C37 C33 111.6(12) . . ?
F3 C37 F1 101.9(13) . . ?
F4A C38 C35 121(2) . . ?
F4A C38 F5A 101(2) . . ?
F5A C38 C35 106.9(19) . . ?
F6A C38 C35 112.8(15) . . ?
F6A C38 F4A 107.7(19) . . ?
F6A C38 F5A 106.4(18) . . ?
F4 C38 C35 109.4(11) . . ?
F4 C38 F6 104.0(11) . . ?
F5 C38 C35 115.5(11) . . ?
F5 C38 F4 106.3(12) . . ?
F5 C38 F6 110.4(11) . . ?
F6 C38 C35 110.6(10) . . ?
C40 C39 C44 116.3(10) . . ?
C40 C39 B1 122.5(9) . . ?
C44 C39 B1 120.7(9) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.3(10) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C42 122.5(10) . . ?
C40 C41 C45 119.0(10) . . ?
C42 C41 C45 118.4(11) . . ?
C41 C42 H42 121.7 . . ?
C43 C42 C41 116.5(10) . . ?
C43 C42 H42 121.7 . . ?
C42 C43 C44 122.5(10) . . ?
C42 C43 C46 117.7(10) . . ?
C44 C43 C46 119.8(10) . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.8(10) . . ?
C43 C44 H44 119.6 . . ?
F7A C45 C41 113.2(11) . . ?
F7A C45 F8A 102.8(13) . . ?
F8A C45 C41 111.1(12) . . ?
F9A C45 C41 111.8(12) . . ?
F9A C45 F7A 110.9(13) . . ?
F9A C45 F8A 106.5(13) . . ?
F7 C45 C41 115.6(17) . . ?
F7 C45 F9 101.4(19) . . ?
F8 C45 C41 115.2(15) . . ?
F8 C45 F7 107(2) . . ?
F8 C45 F9 105(3) . . ?
F9 C45 C41 111.1(18) . . ?
F10A C46 C43 104.6(18) . . ?
F10A C46 F11A 112(2) . . ?
F10A C46 F12A 106.3(17) . . ?
F11A C46 C43 119.3(15) . . ?
F11A C46 F12A 104.5(18) . . ?
F12A C46 C43 109.1(17) . . ?
F10 C46 C43 109.9(11) . . ?
F11 C46 C43 113.7(11) . . ?
F11 C46 F10 110.2(12) . . ?
F11 C46 F12 106.4(11) . . ?
F12 C46 C43 112.3(12) . . ?
F12 C46 F10 103.8(11) . . ?
C48 C47 C52 114.7(11) . . ?
C48 C47 B1 123.3(10) . . ?
C52 C47 B1 121.5(10) . . ?
C47 C48 H48 118.1 . . ?
C49 C48 C47 123.8(11) . . ?
C49 C48 H48 118.1 . . ?
C48 C49 C50 120.2(12) . . ?
C48 C49 C53 120.0(11) . . ?
C50 C49 C53 119.6(12) . . ?
C49 C50 H50 121.1 . . ?
C51 C50 C49 117.9(13) . . ?
C51 C50 H50 121.1 . . ?
C50 C51 C52 121.2(11) . . ?
C50 C51 C54 120.6(11) . . ?
C52 C51 C54 118.1(10) . . ?
C47 C52 C51 122.1(10) . . ?
C47 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
F13A C53 C49 104.7(17) . . ?
F14A C53 C49 117.4(16) . . ?
F14A C53 F13A 101.2(17) . . ?
F14A C53 F15A 107.9(18) . . ?
F15A C53 C49 120(2) . . ?
F15A C53 F13A 102(2) . . ?
F13 C53 C49 109.9(15) . . ?
F13 C53 F15 106.2(15) . . ?
F14 C53 C49 116.3(14) . . ?
F14 C53 F13 110.3(18) . . ?
F14 C53 F15 106.4(13) . . ?
F15 C53 C49 107.1(13) . . ?
F16A C54 C51 119.3(13) . . ?
F16A C54 F17A 105.4(14) . . ?
F16A C54 F18A 113.7(17) . . ?
F17A C54 C51 110.9(12) . . ?
F18A C54 C51 107.1(11) . . ?
F18A C54 F17A 98.4(16) . . ?
F16 C54 C51 113.0(14) . . ?
F16 C54 F18 106.6(15) . . ?
F17 C54 C51 122.3(14) . . ?
F17 C54 F16 110.7(18) . . ?
F17 C54 F18 95(2) . . ?
F18 C54 C51 106.4(12) . . ?
C56 C55 B1 121.2(10) . . ?
C60 C55 C56 116.1(11) . . ?
C60 C55 B1 122.3(10) . . ?
C55 C56 H56 118.7 . . ?
C57 C56 C55 122.7(11) . . ?
C57 C56 H56 118.7 . . ?
C56 C57 C61 119.2(11) . . ?
C58 C57 C56 120.3(11) . . ?
C58 C57 C61 120.5(11) . . ?
C57 C58 H58 120.9 . . ?
C59 C58 C57 118.2(12) . . ?
C59 C58 H58 120.9 . . ?
C58 C59 C60 121.3(12) . . ?
C58 C59 C62 120.9(12) . . ?
C60 C59 C62 117.7(11) . . ?
C55 C60 C59 121.5(11) . . ?
C55 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
F19A C61 C57 107.2(15) . . ?
F19A C61 F20A 103.1(16) . . ?
F20A C61 C57 104.1(18) . . ?
F21A C61 C57 118.0(18) . . ?
F21A C61 F19A 112.8(16) . . ?
F21A C61 F20A 110(2) . . ?
F19 C61 C57 116.3(13) . . ?
F19 C61 F20 102.6(15) . . ?
F20 C61 C57 108.7(12) . . ?
F21 C61 C57 116.0(12) . . ?
F21 C61 F19 107.9(12) . . ?
F21 C61 F20 103.8(12) . . ?
F22A C62 C59 109.5(15) . . ?
F23A C62 C59 120.0(15) . . ?
F23A C62 F22A 104.8(19) . . ?
F23A C62 F24A 102.6(16) . . ?
F24A C62 C59 118.5(15) . . ?
F24A C62 F22A 98.7(14) . . ?
F22 C62 C59 120.1(17) . . ?
F22 C62 F24 96.9(16) . . ?
F23 C62 C59 111.0(18) . . ?
F23 C62 F22 105(2) . . ?
F23 C62 F24 111(2) . . ?
F24 C62 C59 112.5(16) . . ?
C31 B1 C39 103.2(9) . . ?
C47 B1 C31 112.8(9) . . ?
C47 B1 C39 111.8(8) . . ?
C55 B1 C31 113.8(9) . . ?
C55 B1 C39 112.6(9) . . ?
C55 B1 C47 103.0(9) . . ?
C1 C2 Rh1 77.9(16) . . ?
C1 C2 C3 129(3) . . ?
C1 C2 C4 112(3) . . ?
C3 C2 Rh1 78.5(16) . . ?
C3 C2 C4 118(2) . . ?
C4 C2 Rh1 111(2) . . ?
Rh1 C1 H1A 81.8 . . ?
Rh1 C1 H1B 123.5 . . ?
C2 C1 Rh1 65.9(15) . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
Rh1 C3 H3A 50.0 . . ?
Rh1 C3 H3B 144.1 . . ?
Rh1 C3 H3C 105.6 . . ?
C2 C3 Rh1 64.1(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P2 C6 C5 -30.8(10) . . . . ?
Rh1 P2 C25 C30 -49.0(10) . . . . ?
Rh1 P2 C25 C26 -174.9(7) . . . . ?
Rh1 P2 C19 C20 -60.7(11) . . . . ?
Rh1 P2 C19 C24 63.4(13) . . . . ?
Rh1 P1 C5 C6 -29.9(8) . . . . ?
Rh1 P1 C13 C14 57.5(12) . . . . ?
Rh1 P1 C13 C18 -67.5(10) . . . . ?
Rh1 P1 C7 C12 -51.6(11) . . . . ?
Rh1 P1 C7 C8 -177.8(8) . . . . ?
P2 C25 C30 C29 172.8(10) . . . . ?
P2 C25 C26 C27 -175.6(8) . . . . ?
P2 C19 C20 C21 -179.7(12) . . . . ?
P2 C19 C24 C23 -175.6(13) . . . . ?
P1 C5 C6 P2 38.2(10) . . . . ?
P1 C13 C14 C15 -177.1(12) . . . . ?
P1 C13 C18 C17 178.1(11) . . . . ?
P1 C7 C12 C11 172.3(11) . . . . ?
P1 C7 C8 C9 -177.4(9) . . . . ?
C5 P1 C13 C14 -64.9(12) . . . . ?
C5 P1 C13 C18 170.1(10) . . . . ?
C5 P1 C7 C12 70.1(11) . . . . ?
C5 P1 C7 C8 -56.1(10) . . . . ?
C6 P2 C25 C30 70.9(11) . . . . ?
C6 P2 C25 C26 -55.0(10) . . . . ?
C6 P2 C19 C20 179.2(12) . . . . ?
C6 P2 C19 C24 -56.6(14) . . . . ?
C25 P2 C6 C5 -154.0(9) . . . . ?
C25 P2 C19 C20 63.3(12) . . . . ?
C25 P2 C19 C24 -172.6(12) . . . . ?
C25 C30 C29 C28 56.0(15) . . . . ?
C30 C25 C26 C27 57.5(13) . . . . ?
C30 C29 C28 C27 -53.6(15) . . . . ?
C29 C28 C27 C26 54.0(16) . . . . ?
C28 C27 C26 C25 -55.8(16) . . . . ?
C26 C25 C30 C29 -59.0(15) . . . . ?
C19 P2 C6 C5 94.3(10) . . . . ?
C19 P2 C25 C30 -174.7(10) . . . . ?
C19 P2 C25 C26 59.4(10) . . . . ?
C19 C20 C21 C22 -60(2) . . . . ?
C20 C19 C24 C23 -52(2) . . . . ?
C20 C21 C22 C23 60(2) . . . . ?
C21 C22 C23 C24 -58(2) . . . . ?
C22 C23 C24 C19 54(2) . . . . ?
C24 C19 C20 C21 56(2) . . . . ?
C13 P1 C5 C6 96.2(8) . . . . ?
C13 P1 C7 C12 -179.1(11) . . . . ?
C13 P1 C7 C8 54.7(11) . . . . ?
C13 C14 C15 C16 58.0(18) . . . . ?
C14 C13 C18 C17 52.6(18) . . . . ?
C14 C15 C16 C17 -60.8(17) . . . . ?
C15 C16 C17 C18 60(2) . . . . ?
C16 C17 C18 C13 -57(2) . . . . ?
C18 C13 C14 C15 -52.1(18) . . . . ?
C7 P1 C5 C6 -153.0(8) . . . . ?
C7 P1 C13 C14 -177.1(11) . . . . ?
C7 P1 C13 C18 58.0(11) . . . . ?
C7 C12 C11 C10 60.6(16) . . . . ?
C12 C7 C8 C9 55.6(14) . . . . ?
C12 C11 C10 C9 -58.0(16) . . . . ?
C11 C10 C9 C8 55.3(18) . . . . ?
C10 C9 C8 C7 -53.9(17) . . . . ?
C8 C7 C12 C11 -59.3(16) . . . . ?
C1A C2A C3A Rh1 63(3) . . . . ?
C3A C2A C1A Rh1 -63(3) . . . . ?
C4A C2A C1A Rh1 99(5) . . . . ?
C4A C2A C3A Rh1 -104(4) . . . . ?
C31 C32 C33 C34 1.1(17) . . . . ?
C31 C32 C33 C37 -179.1(9) . . . . ?
C32 C31 C36 C35 -2.1(15) . . . . ?
C32 C31 B1 C39 -89.6(11) . . . . ?
C32 C31 B1 C47 31.2(13) . . . . ?
C32 C31 B1 C55 148.1(10) . . . . ?
C32 C33 C34 C35 -2.3(17) . . . . ?
C32 C33 C37 F1 -60.0(16) . . . . ?
C32 C33 C37 F1A -18.3(17) . . . . ?
C32 C33 C37 F2A -142.3(14) . . . . ?
C32 C33 C37 F3A 103.6(15) . . . . ?
C32 C33 C37 F2 176.6(15) . . . . ?
C32 C33 C37 F3 53.9(18) . . . . ?
C33 C34 C35 C36 1.2(17) . . . . ?
C33 C34 C35 C38 -176.9(10) . . . . ?
C34 C33 C37 F1 119.8(16) . . . . ?
C34 C33 C37 F1A 161.5(14) . . . . ?
C34 C33 C37 F2A 37.5(18) . . . . ?
C34 C33 C37 F3A -76.6(16) . . . . ?
C34 C33 C37 F2 -3.6(19) . . . . ?
C34 C33 C37 F3 -126.3(16) . . . . ?
C34 C35 C36 C31 1.0(16) . . . . ?
C34 C35 C38 F4A -31(3) . . . . ?
C34 C35 C38 F5A -145(2) . . . . ?
C34 C35 C38 F6A 98(2) . . . . ?
C34 C35 C38 F4 -47.4(15) . . . . ?
C34 C35 C38 F5 -167.3(12) . . . . ?
C34 C35 C38 F6 66.5(15) . . . . ?
C36 C31 C32 C33 1.1(15) . . . . ?
C36 C31 B1 C39 85.0(10) . . . . ?
C36 C31 B1 C47 -154.1(9) . . . . ?
C36 C31 B1 C55 -37.3(13) . . . . ?
C36 C35 C38 F4A 151(2) . . . . ?
C36 C35 C38 F5A 37(2) . . . . ?
C36 C35 C38 F6A -80(2) . . . . ?
C36 C35 C38 F4 134.4(12) . . . . ?
C36 C35 C38 F5 14.5(16) . . . . ?
C36 C35 C38 F6 -111.7(14) . . . . ?
C37 C33 C34 C35 177.9(10) . . . . ?
C38 C35 C36 C31 179.1(9) . . . . ?
C39 C40 C41 C42 -3(2) . . . . ?
C39 C40 C41 C45 -179.8(12) . . . . ?
C40 C39 C44 C43 -3.1(17) . . . . ?
C40 C39 B1 C31 -88.9(13) . . . . ?
C40 C39 B1 C47 149.6(11) . . . . ?
C40 C39 B1 C55 34.2(16) . . . . ?
C40 C41 C42 C43 1(2) . . . . ?
C40 C41 C45 F7A -159.8(14) . . . . ?
C40 C41 C45 F8A -44.8(17) . . . . ?
C40 C41 C45 F9A 74.0(18) . . . . ?
C40 C41 C45 F7 -100(2) . . . . ?
C40 C41 C45 F8 26(3) . . . . ?
C40 C41 C45 F9 145(2) . . . . ?
C41 C42 C43 C44 -1(2) . . . . ?
C41 C42 C43 C46 -177.2(11) . . . . ?
C42 C41 C45 F7A 23(2) . . . . ?
C42 C41 C45 F8A 138.4(14) . . . . ?
C42 C41 C45 F9A -102.8(16) . . . . ?
C42 C41 C45 F7 83(2) . . . . ?
C42 C41 C45 F8 -151(3) . . . . ?
C42 C41 C45 F9 -32(2) . . . . ?
C42 C43 C44 C39 2(2) . . . . ?
C42 C43 C46 F10A -57(2) . . . . ?
C42 C43 C46 F11A 176(3) . . . . ?
C42 C43 C46 F12A 56(2) . . . . ?
C42 C43 C46 F10 -153.8(15) . . . . ?
C42 C43 C46 F11 82.1(18) . . . . ?
C42 C43 C46 F12 -38.8(18) . . . . ?
C44 C39 C40 C41 3.8(18) . . . . ?
C44 C39 B1 C31 82.8(12) . . . . ?
C44 C39 B1 C47 -38.6(14) . . . . ?
C44 C39 B1 C55 -154.0(10) . . . . ?
C44 C43 C46 F10A 126(2) . . . . ?
C44 C43 C46 F11A -1(3) . . . . ?
C44 C43 C46 F12A -121(2) . . . . ?
C44 C43 C46 F10 29.4(18) . . . . ?
C44 C43 C46 F11 -94.7(18) . . . . ?
C44 C43 C46 F12 144.5(14) . . . . ?
C45 C41 C42 C43 178.0(13) . . . . ?
C46 C43 C44 C39 178.1(10) . . . . ?
C47 C48 C49 C50 1.7(19) . . . . ?
C47 C48 C49 C53 176.6(12) . . . . ?
C48 C47 C52 C51 0.9(16) . . . . ?
C48 C47 B1 C31 35.1(14) . . . . ?
C48 C47 B1 C39 150.9(10) . . . . ?
C48 C47 B1 C55 -88.0(12) . . . . ?
C48 C49 C50 C51 -3.3(19) . . . . ?
C48 C49 C53 F13A -66(2) . . . . ?
C48 C49 C53 F14A 45(3) . . . . ?
C48 C49 C53 F15A 180(2) . . . . ?
C48 C49 C53 F13 -167.5(18) . . . . ?
C48 C49 C53 F14 -41(2) . . . . ?
C48 C49 C53 F15 77.5(18) . . . . ?
C49 C50 C51 C52 3.8(19) . . . . ?
C49 C50 C51 C54 -178.6(12) . . . . ?
C50 C49 C53 F13A 109(2) . . . . ?
C50 C49 C53 F14A -140(2) . . . . ?
C50 C49 C53 F15A -5(3) . . . . ?
C50 C49 C53 F13 8(2) . . . . ?
C50 C49 C53 F14 133.8(18) . . . . ?
C50 C49 C53 F15 -107.5(17) . . . . ?
C50 C51 C52 C47 -2.7(19) . . . . ?
C50 C51 C54 F16A 6(2) . . . . ?
C50 C51 C54 F17A -116.3(15) . . . . ?
C50 C51 C54 F18A 137.4(17) . . . . ?
C50 C51 C54 F16 -85(2) . . . . ?
C50 C51 C54 F17 138(2) . . . . ?
C50 C51 C54 F18 31.3(18) . . . . ?
C52 C47 C48 C49 -0.4(16) . . . . ?
C52 C47 B1 C31 -153.3(10) . . . . ?
C52 C47 B1 C39 -37.5(14) . . . . ?
C52 C47 B1 C55 83.6(12) . . . . ?
C52 C51 C54 F16A -175.8(16) . . . . ?
C52 C51 C54 F17A 61.4(16) . . . . ?
C52 C51 C54 F18A -44.9(19) . . . . ?
C52 C51 C54 F16 92(2) . . . . ?
C52 C51 C54 F17 -44(2) . . . . ?
C52 C51 C54 F18 -151.0(15) . . . . ?
C53 C49 C50 C51 -178.3(13) . . . . ?
C54 C51 C52 C47 179.6(11) . . . . ?
C55 C56 C57 C58 1.3(19) . . . . ?
C55 C56 C57 C61 -178.1(11) . . . . ?
C56 C55 C60 C59 0.2(18) . . . . ?
C56 C55 B1 C31 -35.5(15) . . . . ?
C56 C55 B1 C39 -152.5(10) . . . . ?
C56 C55 B1 C47 86.9(12) . . . . ?
C56 C57 C58 C59 0(2) . . . . ?
C56 C57 C61 F19A -160.5(19) . . . . ?
C56 C57 C61 F20A -52(2) . . . . ?
C56 C57 C61 F21A 71(2) . . . . ?
C56 C57 C61 F19 -60(2) . . . . ?
C56 C57 C61 F20 54.8(17) . . . . ?
C56 C57 C61 F21 171.2(17) . . . . ?
C57 C58 C59 C60 -1(2) . . . . ?
C57 C58 C59 C62 -177.6(13) . . . . ?
C58 C57 C61 F19A 20(2) . . . . ?
C58 C57 C61 F20A 129(2) . . . . ?
C58 C57 C61 F21A -108(2) . . . . ?
C58 C57 C61 F19 120.3(17) . . . . ?
C58 C57 C61 F20 -124.6(15) . . . . ?
C58 C57 C61 F21 -8(2) . . . . ?
C58 C59 C60 C55 1(2) . . . . ?
C58 C59 C62 F22A -113.4(19) . . . . ?
C58 C59 C62 F23A 8(3) . . . . ?
C58 C59 C62 F24A 135(2) . . . . ?
C58 C59 C62 F22 -139(2) . . . . ?
C58 C59 C62 F23 -17(3) . . . . ?
C58 C59 C62 F24 108(2) . . . . ?
C60 C55 C56 C57 -1.3(17) . . . . ?
C60 C55 B1 C31 151.9(11) . . . . ?
C60 C55 B1 C39 34.9(15) . . . . ?
C60 C55 B1 C47 -85.7(13) . . . . ?
C60 C59 C62 F22A 70(2) . . . . ?
C60 C59 C62 F23A -169(2) . . . . ?
C60 C59 C62 F24A -42(2) . . . . ?
C60 C59 C62 F22 44(3) . . . . ?
C60 C59 C62 F23 166(2) . . . . ?
C60 C59 C62 F24 -69(2) . . . . ?
C61 C57 C58 C59 179.1(12) . . . . ?
C62 C59 C60 C55 177.7(12) . . . . ?
B1 C31 C32 C33 175.9(9) . . . . ?
B1 C31 C36 C35 -177.0(10) . . . . ?
B1 C39 C40 C41 175.9(11) . . . . ?
B1 C39 C44 C43 -175.3(11) . . . . ?
B1 C47 C48 C49 171.7(11) . . . . ?
B1 C47 C52 C51 -171.4(11) . . . . ?
B1 C55 C56 C57 -174.3(11) . . . . ?
B1 C55 C60 C59 173.2(12) . . . . ?
C1 C2 C3 Rh1 64(3) . . . . ?
C3 C2 C1 Rh1 -64(3) . . . . ?
C4 C2 C1 Rh1 108(2) . . . . ?
C4 C2 C3 Rh1 -108(2) . . . . ?
_shelx_res_file
;
TITL 068amm17twin.res in P-1
119amm18twin.res
created by SHELXL-2018/1 at 17:32:08 on 14-Jan-2019
CELL 1.54184 12.7582 12.9595 19.8097 92.028 90.685 96.23
ZERR 2 0.0016 0.0015 0.0008 0.006 0.007 0.001
LATT 1
SFAC C H B F P Rh
UNIT 124 136 2 48 4 2
SADI F1 F2 F2 F3 F3 F1 F1 F2 F2 F3 F3 F1
SADI C37 F1 C37 F2 C37 F3 C37 F1A C37 F3A C37 F2A
SADI 0.04 F7 F8 F7 F9 F8A F7A F9A F7A
SADI C45 F7 C45 F8 C45 F9 C45 F8A C45 F9A C45 F7A
SADI 0.04 F19 F20 F19 F21 F20 F21 F21A F20A F21A F19A F20A F19A
SADI C61 F19 C61 F20 C61 F21 C61 F21A C61 F20A C61 F19A
SADI 0.04 F4 F5 F4 F6 F5 F6 F5A F4A F5A F6A F4A F6A
SADI C38 F4 C38 F5 C38 F6 C38 F5A C38 F4A C38 F6A
SADI 0.04 F10 F11 F10 F12 F11 F12 F11A F12A F11A F10A F12A F10A
SADI C46 F10 C46 F11 C46 F12 C46 F11A C46 F12A C46 F10A
SADI 0.04 F23 F22 F22 F24 F24A F22A F24A F23A
SADI C62 F23 C62 F22 C62 F24 C62 F24A C62 F22A C62 F23A
SADI C54 F16 C54 F17 C54 F18 C54 F16A C54 F17A C54 F18A
SADI 0.04 F13 F14 F13 F15 F14 F15 F15A F14A F15A F13A F14A F13A
SADI C53 F13 C53 F14 C53 F15 C53 F15A C53 F14A C53 F13A
SADI C4A C2A C4 C2
SADI C3 C2 C3A C2A
SADI C1A C2A C1 C2
SADI Rh1 H3Ac Rh1 H3a
DELU C2A > C4A C2 > C4
SIMU 0.01 0.01 2 C37 F1 > F3A F2 F3
SIMU 0.01 0.01 2 C45 F7A F8A F9A F7 > F9
SIMU 0.01 0.01 2 C61 F19A F20A F21A F19 > F21
SIMU 0.01 0.01 2 C38 F4A F5A F6A F4 > F6
SIMU 0.01 0.01 2 C62 F22A F23A F24A F22 > F24
SIMU 0.01 0.01 2 C46 F10A F11A F12A F10 > F12
SIMU 0.01 0.01 2 C54 F16A F17A F18A F16 > F18
SIMU 0.01 0.01 2 C53 F13A F14A F15A F13 > F15
SIMU 0.01 0.01 2 C2A > C4A C2 > C4
RIGU C37 F1 > F3A F2 F3
RIGU C45 F7A F8A F9A F7 > F9
RIGU C61 F19A F20A F21A F19 > F21
RIGU C38 F4A F5A F6A F4 > F6
RIGU C46 F10A F11A F12A F10 > F12
RIGU C62 F22A F23A F24A F22 > F24
RIGU C54 F16A F17A F18A F16 > F18
RIGU C53 F13A F14A F15A F13 > F15
ISOR 0.01 0.02 F1 F1A
ISOR 0.01 0.02 F4 F4A
EADP F22 F22A
EADP F6 F6A
EADP F5 F5A
EADP F18 F18A
EADP C2 C2A
EADP C3 C1A
EADP C4 C4A
EADP C1 C3A
L.S. 20
PLAN 20
SIZE 0.16 0.38 0.42
TEMP -123
LIST 4
conf
LIST 4
bond $H
fmap 2
acta
MERG 0
SHEL 10 0.9
OMIT -3 0 7
OMIT -4 7 9
OMIT -3 8 9
OMIT -3 -1 5
REM
REM
REM
WGHT 0.200000
BASF 0.43894
FVAR 2.92990 0.40538 0.27242 0.45652 0.44835 0.59052 0.58477
FVAR 0.71424 0.67291 0.61976
RH1 6 0.685691 0.694042 0.252096 11.00000 0.04816 0.05194 =
0.04581 -0.00805 0.00646 0.00413
P2 5 0.766696 0.805804 0.181260 11.00000 0.04287 0.04643 =
0.03659 -0.00369 0.00475 0.02083
P1 5 0.801891 0.767607 0.328525 11.00000 0.04150 0.04427 =
0.03788 -0.00344 0.00482 0.01689
C5 1 0.876892 0.886739 0.294745 11.00000 0.03885 0.04022 =
0.09042 0.00142 0.01047 0.02787
AFIX 23
H5A 2 0.840243 0.948557 0.305847 11.00000 -1.20000
H5B 2 0.948574 0.897670 0.315233 11.00000 -1.20000
AFIX 0
C6 1 0.882982 0.872463 0.225669 11.00000 0.04792 0.02367 =
0.10579 -0.02560 -0.04369 0.01750
AFIX 23
H6A 2 0.943479 0.832711 0.216078 11.00000 -1.20000
H6B 2 0.898981 0.941540 0.206101 11.00000 -1.20000
AFIX 0
C25 1 0.807305 0.742158 0.102482 11.00000 0.04543 0.04365 =
0.03848 -0.00577 0.00462 0.02026
AFIX 13
H25 2 0.741115 0.715125 0.077197 11.00000 -1.20000
AFIX 0
C30 1 0.866449 0.648103 0.116230 11.00000 0.07321 0.04410 =
0.03495 -0.00505 0.01177 0.03415
AFIX 23
H30A 2 0.824258 0.601344 0.146538 11.00000 -1.20000
H30B 2 0.934391 0.671907 0.139426 11.00000 -1.20000
AFIX 0
C29 1 0.887784 0.586983 0.049400 11.00000 0.08139 0.04142 =
0.05779 -0.01326 0.00993 0.02918
AFIX 23
H29A 2 0.929824 0.529318 0.059372 11.00000 -1.20000
H29B 2 0.820077 0.556990 0.028228 11.00000 -1.20000
AFIX 0
C28 1 0.948560 0.661507 0.000315 11.00000 0.06452 0.04830 =
0.05399 -0.02530 0.00579 0.03853
AFIX 23
H28A 2 1.020190 0.683080 0.019045 11.00000 -1.20000
H28B 2 0.956099 0.624065 -0.043492 11.00000 -1.20000
AFIX 0
C27 1 0.894029 0.756355 -0.011289 11.00000 0.06981 0.04483 =
0.04332 -0.00883 0.01449 0.03026
AFIX 23
H27A 2 0.826825 0.735713 -0.036153 11.00000 -1.20000
H27B 2 0.938816 0.804023 -0.039680 11.00000 -1.20000
AFIX 0
C26 1 0.870859 0.814506 0.056113 11.00000 0.06213 0.04436 =
0.04424 -0.01173 0.01413 0.03514
AFIX 23
H26A 2 0.938197 0.842011 0.078801 11.00000 -1.20000
H26B 2 0.831194 0.873974 0.046373 11.00000 -1.20000
AFIX 0
C19 1 0.687139 0.906701 0.150990 11.00000 0.06091 0.05316 =
0.04544 -0.00887 0.00097 0.02697
AFIX 13
H19 2 0.731098 0.949974 0.118848 11.00000 -1.20000
AFIX 0
C20 1 0.589295 0.856777 0.112495 11.00000 0.09547 0.10763 =
0.09009 -0.04854 -0.03039 0.08091
AFIX 23
H20A 2 0.545862 0.810539 0.142487 11.00000 -1.20000
H20B 2 0.610642 0.814199 0.073592 11.00000 -1.20000
AFIX 0
C21 1 0.523122 0.942477 0.086804 11.00000 0.10094 0.11873 =
0.08452 -0.04786 -0.03760 0.08641
AFIX 23
H21A 2 0.565909 0.987716 0.055914 11.00000 -1.20000
H21B 2 0.460129 0.909639 0.061458 11.00000 -1.20000
AFIX 0
C22 1 0.489356 1.006802 0.146092 11.00000 0.06837 0.06547 =
0.08638 -0.01239 0.00396 0.04241
AFIX 23
H22A 2 0.447231 1.061091 0.129940 11.00000 -1.20000
H22B 2 0.445142 0.962083 0.176552 11.00000 -1.20000
AFIX 0
C23 1 0.584420 1.055473 0.182812 11.00000 0.09949 0.05948 =
0.10796 -0.02289 -0.00492 0.05878
AFIX 23
H23A 2 0.562117 1.097490 0.221700 11.00000 -1.20000
H23B 2 0.624997 1.103419 0.152443 11.00000 -1.20000
AFIX 0
C24 1 0.657228 0.978598 0.208867 11.00000 0.07752 0.07064 =
0.06709 -0.01578 -0.00214 0.04381
AFIX 23
H24A 2 0.721821 1.017225 0.229192 11.00000 -1.20000
H24B 2 0.621070 0.936740 0.244299 11.00000 -1.20000
AFIX 0
C13 1 0.903772 0.687845 0.356230 11.00000 0.05170 0.05333 =
0.04382 -0.01291 0.00731 0.03033
AFIX 13
H13 2 0.953481 0.732493 0.387230 11.00000 -1.20000
AFIX 0
C14 1 0.967559 0.651144 0.297444 11.00000 0.07105 0.05620 =
0.05601 0.00124 0.03067 0.03634
AFIX 23
H14A 2 1.005136 0.711877 0.275797 11.00000 -1.20000
H14B 2 0.919662 0.612632 0.263297 11.00000 -1.20000
AFIX 0
C15 1 1.049354 0.578855 0.323231 11.00000 0.09369 0.09155 =
0.07309 -0.00482 0.01924 0.07179
AFIX 23
H15A 2 1.089563 0.554529 0.284451 11.00000 -1.20000
H15B 2 1.099907 0.619110 0.355078 11.00000 -1.20000
AFIX 0
C16 1 0.996319 0.486699 0.357915 11.00000 0.09229 0.04435 =
0.07209 0.00251 0.00748 0.03767
AFIX 23
H16A 2 1.049390 0.441710 0.372939 11.00000 -1.20000
H16B 2 0.945881 0.445399 0.326492 11.00000 -1.20000
AFIX 0
C17 1 0.938952 0.526450 0.417951 11.00000 0.10608 0.07031 =
0.07503 0.00812 0.01996 0.05430
AFIX 23
H17A 2 0.990409 0.566318 0.449409 11.00000 -1.20000
H17B 2 0.904317 0.466832 0.442195 11.00000 -1.20000
AFIX 0
C18 1 0.855856 0.596005 0.396444 11.00000 0.06291 0.09696 =
0.08381 0.02834 0.02389 0.04306
AFIX 23
H18A 2 0.821735 0.622619 0.437153 11.00000 -1.20000
H18B 2 0.800824 0.554276 0.368445 11.00000 -1.20000
AFIX 0
C7 1 0.739865 0.808933 0.407093 11.00000 0.05366 0.04483 =
0.03910 0.00807 0.00870 0.02492
AFIX 13
H7 2 0.706746 0.744320 0.427822 11.00000 -1.20000
AFIX 0
C12 1 0.650504 0.875787 0.392976 11.00000 0.05229 0.06593 =
0.04954 -0.00211 0.01837 0.03527
AFIX 23
H12A 2 0.600692 0.839755 0.358920 11.00000 -1.20000
H12B 2 0.679849 0.942876 0.374823 11.00000 -1.20000
AFIX 0
C11 1 0.591554 0.895380 0.459904 11.00000 0.06339 0.06798 =
0.05312 0.01164 0.02268 0.03862
AFIX 23
H11A 2 0.532797 0.937351 0.451125 11.00000 -1.20000
H11B 2 0.561684 0.828298 0.477818 11.00000 -1.20000
AFIX 0
C10 1 0.668584 0.952739 0.511534 11.00000 0.07738 0.05363 =
0.04375 -0.00925 0.01718 0.04148
AFIX 23
H10A 2 0.695065 1.021546 0.494614 11.00000 -1.20000
H10B 2 0.631755 0.963923 0.554449 11.00000 -1.20000
AFIX 0
C9 1 0.760423 0.890702 0.524117 11.00000 0.08824 0.05791 =
0.04405 -0.01197 0.00478 0.04014
AFIX 23
H9A 2 0.734229 0.825691 0.546133 11.00000 -1.20000
H9B 2 0.811342 0.931200 0.555621 11.00000 -1.20000
AFIX 0
C8 1 0.817148 0.863610 0.459838 11.00000 0.04775 0.04805 =
0.04748 0.00312 0.01275 0.02113
AFIX 23
H8A 2 0.871825 0.817755 0.470547 11.00000 -1.20000
H8B 2 0.852660 0.927898 0.441166 11.00000 -1.20000
AFIX 0
PART 2
C2A 1 0.542689 0.584881 0.227626 -101.00000 0.06371 0.07709 =
0.07556 -0.00555 0.01064 -0.04491
C1A 1 0.606116 0.582537 0.172612 -101.00000 0.06185 0.07853 =
0.07513 -0.00888 0.00492 -0.04500
AFIX 93
H1AA 2 0.673416 0.558115 0.176515 -101.00000 -1.20000
H1AB 2 0.582910 0.605329 0.130466 -101.00000 -1.20000
AFIX 0
C3A 1 0.586393 0.548123 0.289495 -101.00000 0.06595 0.07835 =
0.07324 -0.00275 0.01587 -0.04418
AFIX 137
H3AA 2 0.569848 0.472600 0.290865 -101.00000 -1.50000
H3AB 2 0.555656 0.581290 0.328649 -101.00000 -1.50000
H3AC 2 0.663075 0.565753 0.290589 -101.00000 -1.50000
AFIX 0
C4A 1 0.445483 0.641975 0.243966 -101.00000 0.07287 0.08298 =
0.08746 -0.00371 0.01367 -0.03503
AFIX 137
H4AA 2 0.453364 0.673689 0.289646 -101.00000 -1.50000
H4AB 2 0.381795 0.592304 0.241324 -101.00000 -1.50000
H4AC 2 0.439567 0.696185 0.211305 -101.00000 -1.50000
AFIX 0
PART 0
C31 1 0.273169 0.312812 0.182379 11.00000 0.03408 0.03185 =
0.03733 -0.01037 0.00303 0.00878
C32 1 0.232770 0.405785 0.173733 11.00000 0.04114 0.03378 =
0.04556 -0.01360 0.00480 0.01530
AFIX 43
H32 2 0.175768 0.423838 0.200517 11.00000 -1.20000
AFIX 0
C33 1 0.276459 0.474777 0.124664 11.00000 0.05243 0.03349 =
0.04475 -0.01143 0.00157 0.01977
C34 1 0.356039 0.451004 0.085079 11.00000 0.05627 0.02907 =
0.04560 -0.00263 0.00453 0.00326
AFIX 43
H34 2 0.382714 0.496823 0.051424 11.00000 -1.20000
AFIX 0
C35 1 0.398139 0.358738 0.094344 11.00000 0.04255 0.03088 =
0.04539 0.00052 0.01145 0.00790
C36 1 0.358644 0.291216 0.142098 11.00000 0.03492 0.03017 =
0.04650 -0.01120 0.00706 0.00954
AFIX 43
H36 2 0.389731 0.228708 0.147998 11.00000 -1.20000
AFIX 0
C37 1 0.231615 0.575548 0.117517 11.00000 0.09331 0.03327 =
0.07584 -0.00540 -0.00236 0.03839
C38 1 0.490829 0.333230 0.052942 11.00000 0.05152 0.05951 =
0.06893 -0.00258 0.02498 0.01508
C39 1 0.309005 0.273199 0.307341 11.00000 0.02278 0.02459 =
0.04713 0.00669 0.01475 0.00404
C40 1 0.404798 0.234254 0.318895 11.00000 0.04008 0.03946 =
0.04487 -0.00111 0.01494 0.01621
AFIX 43
H40 2 0.424794 0.179844 0.290064 11.00000 -1.20000
AFIX 0
C41 1 0.471572 0.273209 0.371573 11.00000 0.03911 0.04656 =
0.05798 -0.00021 0.01131 0.01838
C42 1 0.449748 0.355849 0.413772 11.00000 0.03316 0.05970 =
0.05077 -0.00977 0.00553 0.00519
AFIX 43
H42 2 0.496798 0.382837 0.449211 11.00000 -1.20000
AFIX 0
C43 1 0.356123 0.396687 0.401508 11.00000 0.05605 0.02935 =
0.04956 -0.00984 0.01233 0.00615
C44 1 0.287060 0.358814 0.349727 11.00000 0.03752 0.03106 =
0.04409 -0.00382 0.00686 0.01344
AFIX 43
H44 2 0.224288 0.390414 0.342446 11.00000 -1.20000
AFIX 0
C45 1 0.574790 0.228238 0.381571 11.00000 0.04644 0.10912 =
0.08337 -0.00809 -0.00259 0.04391
C46 1 0.332393 0.490854 0.444962 11.00000 0.05749 0.04850 =
0.07136 -0.02597 0.00507 0.01086
C47 1 0.105915 0.239629 0.259176 11.00000 0.04774 0.02803 =
0.04173 -0.01165 0.00889 0.00985
C48 1 0.030631 0.255818 0.211031 11.00000 0.02981 0.03613 =
0.04893 -0.01072 0.01070 0.00815
AFIX 43
H48 2 0.053777 0.273162 0.167047 11.00000 -1.20000
AFIX 0
C49 1 -0.076139 0.248245 0.223157 11.00000 0.05143 0.04162 =
0.05405 -0.00824 0.00466 0.01328
C50 1 -0.113637 0.225710 0.287093 11.00000 0.04237 0.04337 =
0.08055 -0.00775 0.01734 0.00712
AFIX 43
H50 2 -0.186583 0.223805 0.296696 11.00000 -1.20000
AFIX 0
C51 1 -0.042491 0.206431 0.335577 11.00000 0.03596 0.04539 =
0.05265 0.00321 0.01941 0.00818
C52 1 0.065741 0.215107 0.322738 11.00000 0.04061 0.03426 =
0.04720 -0.00345 0.00041 0.01118
AFIX 43
H52 2 0.113386 0.203994 0.358301 11.00000 -1.20000
AFIX 0
C53 1 -0.150515 0.272650 0.169484 11.00000 0.04800 0.15640 =
0.06139 0.00491 -0.00026 0.02842
C54 1 -0.078224 0.178959 0.405703 11.00000 0.05375 0.07693 =
0.06752 0.01038 0.02989 0.02371
C55 1 0.234737 0.112268 0.221462 11.00000 0.03214 0.03191 =
0.04887 0.00044 0.01228 0.01683
C56 1 0.213967 0.073898 0.154922 11.00000 0.03992 0.03276 =
0.05117 -0.01332 0.00012 0.01581
AFIX 43
H56 2 0.203755 0.121750 0.120839 11.00000 -1.20000
AFIX 0
C57 1 0.207702 -0.031876 0.136784 11.00000 0.04162 0.03455 =
0.05642 0.00674 0.00563 0.01095
C58 1 0.220122 -0.104575 0.185692 11.00000 0.06276 0.03489 =
0.07251 -0.01990 0.00347 0.01875
AFIX 43
H58 2 0.215736 -0.176633 0.173920 11.00000 -1.20000
AFIX 0
C59 1 0.238854 -0.069154 0.251292 11.00000 0.05871 0.04661 =
0.05555 0.00003 0.00913 0.02492
C60 1 0.246799 0.038620 0.269266 11.00000 0.05529 0.06218 =
0.04168 -0.01501 0.00670 0.02441
AFIX 43
H60 2 0.260681 0.060691 0.315048 11.00000 -1.20000
AFIX 0
C61 1 0.188999 -0.065209 0.065596 11.00000 0.07084 0.04439 =
0.06192 -0.01843 -0.01022 0.01286
C62 1 0.256826 -0.141278 0.304849 11.00000 0.16270 0.05624 =
0.05682 -0.00631 0.00190 0.03267
B1 3 0.230858 0.233679 0.241826 11.00000 0.04587 0.02369 =
0.04359 -0.00526 0.00563 0.02052
PART 1
F1 4 0.129869 0.563194 0.100965 21.00000 0.09332 0.04523 =
0.09432 -0.01002 -0.00479 0.04005
PART 0
PART 2
F1A 4 0.137696 0.581085 0.143050 -21.00000 0.10053 0.05914 =
0.10126 0.00601 0.01893 0.04949
F2A 4 0.226196 0.604415 0.054479 -21.00000 0.11028 0.03867 =
0.07149 0.00292 -0.00628 0.03416
F3A 4 0.295114 0.653821 0.146161 -21.00000 0.10979 0.03911 =
0.10972 -0.01284 -0.01006 0.03088
F4A 4 0.503583 0.367752 -0.010199 -81.00000 0.05407 0.06732 =
0.06652 -0.00276 0.02610 0.00569
F5A 4 0.478585 0.228992 0.040343 -81.00000 0.05681 0.05947 =
0.08228 -0.00521 0.03242 0.02233
F6A 4 0.582921 0.354986 0.086180 -81.00000 0.04874 0.06529 =
0.07153 -0.00317 0.02512 0.01352
F7A 4 0.614753 0.246055 0.442550 -31.00000 0.05936 0.11960 =
0.07476 -0.01297 -0.01440 0.04426
F8A 4 0.561319 0.123916 0.376130 -31.00000 0.06099 0.10157 =
0.11445 -0.00682 -0.01061 0.04820
F9A 4 0.642979 0.258791 0.336384 -31.00000 0.05450 0.12836 =
0.10128 0.00970 0.01980 0.05047
F10A 4 0.336055 0.459861 0.507844 -91.00000 0.06241 0.05614 =
0.06611 -0.02878 0.00719 0.00142
F11A 4 0.246224 0.535760 0.432074 -91.00000 0.06510 0.04665 =
0.08542 -0.02299 0.00964 0.01876
F12A 4 0.412701 0.568022 0.439687 -91.00000 0.05998 0.05228 =
0.07355 -0.02007 0.00660 0.00866
F13A 4 -0.126837 0.377607 0.160453 -61.00000 0.06705 0.15836 =
0.06102 0.01619 0.00028 0.02848
F14A 4 -0.136683 0.233772 0.107165 -61.00000 0.06320 0.16621 =
0.05287 0.00719 -0.00104 0.02755
F15A 4 -0.254251 0.265055 0.180787 -61.00000 0.04515 0.15811 =
0.06252 -0.00409 -0.00749 0.02460
F16A 4 -0.181746 0.163724 0.418190 -51.00000 0.05908 0.09183 =
0.08037 0.01327 0.03353 0.02728
F17A 4 -0.036955 0.253822 0.453041 -51.00000 0.05926 0.07813 =
0.06272 0.00662 0.03359 0.03115
F18A 4 -0.023594 0.099332 0.425231 -51.00000 0.05203 0.07835 =
0.05520 0.01735 0.03081 0.02403
F19A 4 0.152754 -0.167512 0.064326 -71.00000 0.07475 0.04694 =
0.07224 -0.01877 -0.01435 0.01341
F20A 4 0.102399 -0.019287 0.047284 -71.00000 0.07188 0.04317 =
0.07448 -0.02499 -0.01826 0.01078
F21A 4 0.266219 -0.043551 0.022672 -71.00000 0.07916 0.04959 =
0.05717 -0.03035 0.00001 0.02179
F22A 4 0.175236 -0.144779 0.349112 -41.00000 0.16783 0.06566 =
0.05321 0.00384 0.00589 0.02796
F23A 4 0.267189 -0.241099 0.288854 -41.00000 0.16547 0.04755 =
0.07084 -0.00230 -0.00014 0.04184
F24A 4 0.336822 -0.115226 0.348967 -41.00000 0.16584 0.06225 =
0.05608 0.00089 -0.00660 0.03723
PART 0
PART 1
F2 4 0.278187 0.636988 0.074547 21.00000 0.11106 0.04873 =
0.09920 0.00763 0.00777 0.03431
F3 4 0.231635 0.627696 0.175539 21.00000 0.11232 0.03942 =
0.08480 -0.01113 0.00311 0.04093
F4 4 0.471996 0.350655 -0.012589 81.00000 0.06085 0.06973 =
0.06003 -0.00543 0.02509 0.00163
F5 4 0.513354 0.235330 0.055108 81.00000 0.05681 0.05947 =
0.08228 -0.00521 0.03242 0.02233
F6 4 0.577447 0.399965 0.069362 81.00000 0.04874 0.06529 =
0.07153 -0.00317 0.02512 0.01352
F7 4 0.575737 0.159652 0.428938 31.00000 0.06352 0.11576 =
0.09621 0.00004 -0.00413 0.04345
F8 4 0.612999 0.186760 0.326819 31.00000 0.04428 0.11219 =
0.09332 -0.00858 0.00294 0.04974
F9 4 0.651081 0.301753 0.404208 31.00000 0.05585 0.11941 =
0.09669 -0.00942 -0.00369 0.03589
F10 4 0.227251 0.493977 0.448394 91.00000 0.05853 0.04602 =
0.07267 -0.02417 0.00782 0.01402
F11 4 0.378712 0.580175 0.424025 91.00000 0.07616 0.04716 =
0.08354 -0.01893 0.01607 0.01461
F12 4 0.362636 0.484474 0.509240 91.00000 0.05458 0.05797 =
0.06561 -0.03035 0.00267 -0.01123
F13 4 -0.245687 0.280935 0.195640 61.00000 0.04128 0.15752 =
0.07490 -0.00553 -0.00377 0.03387
F14 4 -0.120393 0.354399 0.133601 61.00000 0.06552 0.16574 =
0.05802 0.02279 -0.00848 0.03160
F15 4 -0.162949 0.188924 0.124840 61.00000 0.05883 0.16318 =
0.05999 -0.00400 0.00287 0.02143
F16 4 -0.087230 0.262587 0.446029 51.00000 0.07033 0.08109 =
0.07572 0.00241 0.04195 0.02444
F17 4 -0.038446 0.104610 0.440075 51.00000 0.05486 0.08103 =
0.05843 0.01351 0.03291 0.02048
F18 4 -0.177751 0.126627 0.398324 51.00000 0.05203 0.07835 =
0.05520 0.01735 0.03081 0.02403
F19 4 0.097798 -0.041342 0.036875 71.00000 0.06851 0.04676 =
0.05791 -0.02338 -0.02159 0.00807
F20 4 0.265586 -0.011873 0.026725 71.00000 0.07347 0.04769 =
0.05232 -0.02859 0.00684 0.02357
F21 4 0.198210 -0.165164 0.050346 71.00000 0.08745 0.04829 =
0.06053 -0.01581 0.00080 0.02443
F22 4 0.213942 -0.129079 0.366250 41.00000 0.16783 0.06566 =
0.05321 0.00384 0.00589 0.02796
F23 4 0.223817 -0.239731 0.284907 41.00000 0.16607 0.05268 =
0.06537 -0.00025 -0.00005 0.03134
F24 4 0.358800 -0.132641 0.326094 41.00000 0.16286 0.05865 =
0.06012 0.00177 -0.00410 0.04188
C2 1 0.577110 0.559504 0.261761 101.00000 0.06371 0.07709 =
0.07556 -0.00555 0.01064 -0.04491
C1 1 0.573885 0.607374 0.324514 101.00000 0.06595 0.07835 =
0.07324 -0.00275 0.01587 -0.04418
AFIX 93
H1A 2 0.548642 0.673531 0.329236 101.00000 -1.20000
H1B 2 0.596897 0.574350 0.363223 101.00000 -1.20000
AFIX 0
C3 1 0.546821 0.594375 0.197260 101.00000 0.06185 0.07853 =
0.07513 -0.00888 0.00492 -0.04500
AFIX 137
H3A 2 0.571191 0.668373 0.194058 101.00000 -1.50000
H3B 2 0.469857 0.583860 0.192211 101.00000 -1.50000
H3C 2 0.578701 0.554741 0.161396 101.00000 -1.50000
AFIX 0
C4 1 0.634579 0.461147 0.263183 101.00000 0.07287 0.08298 =
0.08746 -0.00371 0.01367 -0.03503
AFIX 137
H4A 2 0.694891 0.468490 0.232892 101.00000 -1.50000
H4B 2 0.585949 0.400663 0.248260 101.00000 -1.50000
H4C 2 0.659496 0.451649 0.309302 101.00000 -1.50000
AFIX 0
HKLF 5
REM 068amm17twin.res in P-1
REM R1 = 0.1095 for 8545 Fo > 4sig(Fo) and 0.1346 for all 11700 data
REM 1029 parameters refined using 1171 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 1.992, deepest hole -1.406, 1-sigma level 0.176
Q1 1 0.6280 0.6373 0.2483 11.00000 0.05 1.99
Q2 1 0.7127 0.6673 0.2848 11.00000 0.05 1.99
Q3 1 0.6662 0.7211 0.2085 11.00000 0.05 1.68
Q4 1 0.7500 0.7528 0.2634 11.00000 0.05 1.46
Q5 1 0.8375 0.8647 0.1951 11.00000 0.05 1.28
Q6 1 0.7970 0.7974 0.2965 11.00000 0.05 1.12
Q7 1 0.7430 0.8274 0.1430 11.00000 0.05 1.06
Q8 1 0.7838 0.6011 0.4411 11.00000 0.05 0.90
Q9 1 0.7971 0.5834 0.4758 11.00000 0.05 0.89
Q10 1 0.3156 0.6615 0.1064 11.00000 0.05 0.88
Q11 1 0.8620 0.8191 0.3270 11.00000 0.05 0.87
Q12 1 0.6071 0.7804 0.0500 11.00000 0.05 0.87
Q13 1 0.1731 0.6125 0.1756 11.00000 0.05 0.87
Q14 1 0.5817 0.7981 0.0195 11.00000 0.05 0.86
Q15 1 0.6737 0.3070 0.3621 11.00000 0.05 0.81
Q16 1 0.5471 0.2664 0.0868 11.00000 0.05 0.77
Q17 1 0.5434 1.0751 0.2476 11.00000 0.05 0.70
Q18 1 0.0775 0.2183 0.3499 11.00000 0.05 0.69
Q19 1 0.6648 0.7810 0.2512 11.00000 0.05 0.68
Q20 1 0.8447 0.7322 0.3542 11.00000 0.05 0.68
;
_shelx_res_checksum 74678
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14 -1 2 1151.29 255.15 1
14 -1 2 713.84 282.94 1
14 -1 3 482.64 193.03 1
14 -1 3 -35.32 232.83 1
14 -1 4 583.59 218.24 1
14 -1 4 332.04 226.47 1
14 -1 5 717.41 225.44 1
14 -1 5 355.86 234.41 1
14 -1 6 202.03 146.23 1
14 -1 7 -150.15 142.15 1
14 -1 8 1312.40 234.64 1
14 -1 9 7.67 117.63 1
14 -1 10 527.22 140.65 1
0 14 5 24.38 149.86 -2
14 0 -5 24.38 149.86 1
0 14 4 1753.11 304.44 -2
14 0 -4 1753.11 304.44 1
0 14 4 1200.94 294.75 -2
14 0 -4 1200.94 294.75 1
0 14 3 -35.01 138.87 -2
14 0 -3 -35.01 138.87 1
0 14 3 -4.41 168.48 -2
14 0 -3 -4.41 168.48 1
14 0 -2 395.01 191.31 1
14 0 -2 373.44 185.47 1
14 0 -1 190.15 171.37 1
14 0 -1 -21.59 180.21 1
14 0 0 1738.24 312.86 1
14 0 0 1226.16 328.47 1
14 0 1 77.49 169.79 1
14 0 1 146.14 216.18 1
14 0 2 2031.95 330.63 1
14 0 2 1731.05 379.50 1
14 0 3 78.07 160.50 1
14 0 3 -40.31 231.31 1
14 0 4 6056.74 533.02 1
14 0 5 191.24 173.49 1
14 0 6 1367.03 284.09 1
14 0 7 221.98 128.70 1
14 0 8 37.97 113.88 1
14 0 9 127.92 106.50 1
14 0 10 -174.52 121.87 1
1 14 4 320.97 164.45 -2
14 1 -4 320.97 164.45 1
1 14 3 289.07 162.25 -2
14 1 -3 289.07 162.25 1
14 1 -2 51.00 140.61 1
14 1 -1 1382.49 287.17 1
14 1 0 -61.79 159.02 1
14 1 1 1202.64 274.20 1
14 1 2 -119.13 180.35 1
14 1 3 2303.48 345.70 1
14 1 4 416.94 155.49 1
14 1 5 2196.61 330.72 1
14 1 6 100.14 135.67 1
14 1 7 1356.95 276.90 1
14 1 8 -21.30 126.88 1
14 1 9 75.19 105.66 1
14 1 10 78.89 88.44 1
14 1 10 195.40 102.60 1
2 14 5 554.01 184.36 -2
14 2 -5 554.01 184.36 1
2 14 4 -143.65 151.77 -2
14 2 -4 -143.65 151.77 1
2 14 3 -19.03 153.89 -2
14 2 -3 -19.03 153.89 1
14 2 -2 543.97 216.20 1
14 2 -1 1047.39 240.50 1
14 2 0 2595.09 378.03 1
14 2 1 185.95 155.98 1
14 2 2 2973.60 376.64 1
14 2 3 130.01 144.17 1
14 2 4 2366.08 350.32 1
14 2 5 -135.99 154.94 1
14 2 6 2023.54 295.32 1
14 2 7 67.91 138.18 1
14 2 8 836.75 210.15 1
14 2 8 465.68 155.16 1
14 2 9 -20.64 88.11 1
14 2 9 83.68 85.78 1
14 2 10 138.45 98.53 1
14 3 -10 72.34 76.03 1
14 3 -9 2258.86 243.26 1
3 14 8 139.31 110.23 -2
14 3 -8 139.31 110.23 1
3 14 7 4775.45 396.82 -2
14 3 -7 4775.45 396.82 1
3 14 6 97.27 107.21 -2
14 3 -6 97.27 107.21 1
3 14 5 1492.65 250.45 -2
14 3 -5 1492.65 250.45 1
3 14 4 -79.33 138.16 -2
14 3 -4 -79.33 138.16 1
3 14 3 420.16 163.71 -2
14 3 -3 420.16 163.71 1
3 14 2 522.63 193.60 -2
14 3 -2 522.63 193.60 1
3 14 2 440.46 128.95 -2
14 3 -2 440.46 128.95 1
14 3 -1 920.60 229.03 1
14 3 0 262.56 154.35 1
14 3 1 316.93 187.88 1
14 3 2 -139.63 164.46 1
14 3 3 1428.59 277.30 1
14 3 4 -140.58 168.32 1
14 3 5 1372.36 247.95 1
14 3 6 43.05 122.39 1
14 3 6 10.95 97.88 1
14 3 7 323.52 130.70 1
14 3 7 203.50 122.14 1
14 3 8 -81.37 119.28 1
14 3 8 128.10 99.18 1
14 3 9 752.76 148.58 1
14 3 9 145.45 79.55 1
4 14 8 922.15 154.50 -2
14 4 -8 922.15 154.50 1
4 14 7 520.58 130.08 -2
14 4 -7 520.58 130.08 1
4 14 6 1616.30 224.46 -2
14 4 -6 1616.30 224.46 1
4 14 5 1308.83 214.15 -2
14 4 -5 1308.83 214.15 1
4 14 4 75.99 113.43 -2
14 4 -4 75.99 113.43 1
4 14 3 6605.44 477.39 -2
14 4 -3 6605.44 477.39 1
4 14 2 408.88 168.03 -2
14 4 -2 408.88 168.03 1
14 4 -1 909.70 210.01 1
14 4 -1 785.76 154.19 1
14 4 0 644.28 182.12 1
14 4 0 556.94 156.60 1
14 4 1 16.76 112.38 1
14 4 1 -25.62 108.36 1
14 4 2 895.30 208.42 1
14 4 2 851.55 186.84 1
14 4 3 -84.24 144.65 1
14 4 3 45.55 99.34 1
14 4 4 1437.30 238.60 1
14 4 4 948.76 191.54 1
14 4 5 -168.41 124.39 1
14 4 5 171.73 114.68 1
14 4 6 957.41 189.24 1
14 4 6 483.85 134.15 1
14 4 7 -48.72 98.75 1
14 4 7 69.26 76.95 1
14 4 8 -15.64 79.29 1
5 14 6 721.84 128.19 -2
14 5 -6 721.84 128.19 1
5 14 5 238.89 97.11 -2
14 5 -5 238.89 97.11 1
5 14 4 1062.57 173.18 -2
14 5 -4 1062.57 173.18 1
5 14 3 286.23 122.51 -2
14 5 -3 286.23 122.51 1
5 14 2 477.17 145.26 -2
14 5 -2 477.17 145.26 1
5 14 1 -172.71 115.65 -2
14 5 -1 -172.71 115.65 1
14 5 0 1168.92 191.67 1
14 5 0 1132.39 153.60 1
14 5 1 332.17 123.29 1
14 5 1 277.00 108.07 1
14 5 2 1282.12 199.11 1
14 5 2 880.78 153.40 1
14 5 3 -47.10 102.78 1
14 5 3 -326.59 116.18 1
14 5 4 -16.74 85.36 1
14 5 4 71.55 97.39 1
14 5 5 60.25 73.35 1
14 5 5 173.71 93.79 1
14 5 6 333.24 97.81 1
15 -7 -3 198.37 100.96 1
15 -7 -2 403.19 133.57 1
15 -7 -1 89.53 118.14 1
15 -7 0 -92.12 99.83 1
15 -7 1 824.25 161.68 1
15 -7 2 228.47 113.12 1
15 -6 -4 2696.01 278.24 1
15 -6 -3 248.23 115.38 1
15 -6 -2 1334.97 222.38 1
15 -6 -1 583.68 166.51 1
15 -6 0 465.68 156.27 1
15 -6 1 -11.89 102.29 1
15 -6 2 -229.73 134.98 1
15 -6 3 28.01 104.22 1
15 -6 4 131.47 108.81 1
15 -5 -5 1262.29 189.40 1
15 -5 -4 1307.76 223.28 1
15 -5 -3 724.13 191.97 1
15 -5 -2 56.68 113.54 1
15 -5 -1 460.88 177.79 1
15 -5 0 33.14 122.54 1
15 -5 1 204.50 168.89 1
15 -5 2 149.65 124.90 1
15 -5 3 246.90 151.82 1
15 -5 4 -58.70 109.71 1
15 -4 -5 235.61 143.37 1
15 -4 -4 2763.93 320.47 1
15 -4 -3 -159.24 148.24 1
15 -4 -2 1708.93 284.40 1
15 -4 -1 -70.87 141.52 1
15 -4 0 219.52 172.69 1
15 -4 1 13.82 131.25 1
15 -4 2 298.03 187.10 1
15 -4 3 -104.61 140.02 1
15 -4 4 352.70 171.83 1
-3 15 5 983.31 186.39 -2
15 -3 -5 983.31 186.39 1
15 -3 -4 359.00 141.73 1
15 -3 -3 897.71 219.77 1
15 -3 -2 -29.40 133.97 1
15 -3 -1 162.38 139.74 1
15 -3 0 578.02 193.66 1
15 -3 1 107.54 143.06 1
15 -3 2 196.84 170.03 1
15 -3 3 144.23 134.63 1
15 -3 4 252.19 155.32 1
-2 15 6 1089.95 154.08 -2
15 -2 -6 1089.95 154.08 1
-2 15 5 212.92 97.71 -2
15 -2 -5 212.92 97.71 1
-2 15 5 95.66 107.82 -2
15 -2 -5 95.66 107.82 1
15 -2 -4 875.82 156.82 1
15 -2 -4 1290.69 222.03 1
15 -2 -3 261.70 111.67 1
15 -2 -3 462.24 179.72 1
15 -2 -2 689.90 165.98 1
15 -2 -2 687.81 216.18 1
15 -2 -1 157.38 98.74 1
15 -2 -1 10.42 138.21 1
15 -2 0 351.58 128.08 1
15 -2 0 226.22 175.92 1
15 -2 1 720.29 160.92 1
15 -2 1 570.10 212.39 1
15 -2 2 155.12 106.19 1
15 -2 2 207.49 176.45 1
15 -2 3 1402.12 211.99 1
15 -2 3 520.70 205.65 1
15 -2 4 16.24 77.52 1
15 -2 5 -139.04 62.78 1
-1 15 7 642.21 124.07 -2
15 -1 -7 642.21 124.07 1
-1 15 6 832.54 157.96 -2
15 -1 -6 832.54 157.96 1
-1 15 5 102.17 93.07 -2
15 -1 -5 102.17 93.07 1
-1 15 4 489.97 147.91 -2
15 -1 -4 489.97 147.91 1
15 -1 -3 341.89 125.73 1
15 -1 -3 247.26 120.53 1
15 -1 -2 212.52 131.21 1
15 -1 -2 82.95 140.75 1
15 -1 -1 -7.11 103.70 1
15 -1 -1 -55.71 158.34 1
15 -1 0 508.37 151.72 1
15 -1 0 645.49 224.82 1
15 -1 1 -219.29 142.66 1
15 -1 1 76.81 131.45 1
15 -1 2 1328.91 214.40 1
15 -1 3 -241.86 156.33 1
15 -1 4 1691.82 230.96 1
15 -1 5 -55.08 102.17 1
15 -1 6 1596.47 204.96 1
0 15 8 692.43 121.89 -2
15 0 -8 692.43 121.89 1
0 15 7 547.09 129.77 -2
15 0 -7 547.09 129.77 1
0 15 6 350.44 116.05 -2
15 0 -6 350.44 116.05 1
0 15 5 63.20 90.64 -2
15 0 -5 63.20 90.64 1
0 15 4 802.74 176.49 -2
15 0 -4 802.74 176.49 1
15 0 -3 262.48 132.81 1
15 0 -2 395.62 151.48 1
15 0 -1 1361.40 234.77 1
15 0 0 304.96 141.67 1
15 0 1 2212.34 290.32 1
15 0 2 -80.84 146.18 1
15 0 3 1430.94 245.67 1
15 0 4 248.28 117.48 1
15 0 5 740.59 158.65 1
15 0 6 105.53 98.97 1
15 0 7 230.17 97.63 1
1 15 8 1515.64 172.03 -2
15 1 -8 1515.64 172.03 1
1 15 7 222.32 102.86 -2
15 1 -7 222.32 102.86 1
1 15 6 1409.11 208.75 -2
15 1 -6 1409.11 208.75 1
1 15 5 982.34 175.80 -2
15 1 -5 982.34 175.80 1
1 15 4 561.38 152.94 -2
15 1 -4 561.38 152.94 1
1 15 3 2.67 102.31 -2
15 1 -3 2.67 102.31 1
15 1 -2 165.40 132.46 1
15 1 -1 125.17 114.07 1
15 1 0 916.65 190.01 1
15 1 1 274.14 139.30 1
15 1 2 917.59 188.74 1
15 1 3 -48.23 130.78 1
15 1 4 2432.23 274.39 1
15 1 5 125.75 102.61 1
15 1 6 891.04 161.15 1
15 1 7 74.64 75.53 1
2 15 7 2626.60 227.63 -2
15 2 -7 2626.60 227.63 1
2 15 6 965.83 162.57 -2
15 2 -6 965.83 162.57 1
2 15 5 1240.53 189.47 -2
15 2 -5 1240.53 189.47 1
2 15 4 335.69 124.42 -2
15 2 -4 335.69 124.42 1
2 15 3 -132.35 119.40 -2
15 2 -3 -132.35 119.40 1
15 2 -2 345.81 120.29 1
15 2 -1 708.18 167.85 1
15 2 -1 689.94 123.74 1
15 2 0 -104.93 112.08 1
15 2 1 1155.78 201.02 1
15 2 2 -6.09 108.90 1
15 2 3 1576.74 232.96 1
15 2 4 -138.86 111.65 1
15 2 4 166.03 97.33 1
15 2 5 1899.86 232.10 1
15 2 5 1449.41 178.40 1
15 2 6 2.74 77.67 1
15 2 6 169.80 86.53 1
3 15 5 587.28 123.19 -2
15 3 -5 587.28 123.19 1
3 15 4 -41.82 90.07 -2
15 3 -4 -41.82 90.07 1
3 15 3 2787.29 267.00 -2
15 3 -3 2787.29 267.00 1
15 3 -2 148.31 104.74 1
15 3 -1 1137.37 187.98 1
15 3 0 173.02 105.67 1
15 3 1 120.88 110.39 1
15 3 1 72.83 79.60 1
15 3 2 62.52 93.47 1
15 3 2 79.98 72.58 1
15 3 3 -66.31 99.29 1
15 3 3 -60.06 88.86 1
15 3 4 228.00 101.48 1
15 3 4 192.77 83.24 1
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 65996
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.372
_oxdiff_exptl_absorpt_empirical_full_min 0.787
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.561(5)
2 0.439(5)
data_1-C6H8
_audit_creation_date 2019-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number '2018/1'
_audit_contact_author_address ?
_audit_contact_author_email ?
_audit_contact_author_name ''
_audit_contact_author_phone ?
_publ_contact_author_id_orcid ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
(2009), J. Appl. Cryst. 42, 339-341.
Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C32 H56 P2 Rh, C32 H12 B F24'
_chemical_formula_sum 'C64 H68 B F24 P2 Rh'
_chemical_formula_weight 1468.84
_chemical_melting_point ?
_chemical_oxdiff_formula 'C64 H66 B4 F24 P2 Rh '
_chemical_oxdiff_usercomment 250K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Rh' 'Rh' 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system 'monoclinic'
_space_group_IT_number 15
_space_group_name_H-M_alt 'C 1 2/c 1'
_space_group_name_Hall '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a 19.2893(2)
_cell_length_b 17.28280(10)
_cell_length_c 20.26220(10)
_cell_angle_alpha 90
_cell_angle_beta 91.1490(10)
_cell_angle_gamma 90
_cell_volume 6753.52(9)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 18660
_cell_measurement_temperature 249.99(10)
_cell_measurement_theta_max 70.0560
_cell_measurement_theta_min 3.4090
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 3.426
_exptl_absorpt_correction_T_max 0.997
_exptl_absorpt_correction_T_min 0.642
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour red
_exptl_crystal_colour_primary red
_exptl_crystal_density_diffrn 1.445
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 2992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 4 -1 0.0966
0 0 1 0.0371
-5 5 1 0.0805
-5 0 1 0.0634
1 -5 0 0.0529
-5 -4 1 0.0759
3 -5 0 0.0502
5 -1 -1 0.0783
5 4 1 0.0926
-5 -4 3 0.0778
0 0 -1 0.0348
1 5 0 0.1021
_exptl_crystal_size_max 0.181
_exptl_crystal_size_mid 0.148
_exptl_crystal_size_min 0.072
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9942 3.9773 -0.9855 0.0178 0.0080 0.5373
-0.0011 -0.0007 0.9955 -0.0191 -0.0728 -0.0078
-4.9859 4.9733 0.9934 -0.5938 0.0846 0.0067
-4.9905 0.0007 0.9890 -0.2738 0.0331 -0.2955
0.9933 -4.9728 -0.0031 0.3710 -0.0726 -0.2447
-4.9942 -3.9773 0.9855 -0.0178 -0.0080 -0.5373
2.9891 -4.9734 -0.0005 0.4728 -0.1150 -0.1296
4.9896 -0.9953 -0.9899 0.3378 -0.0434 0.2351
4.9920 3.9758 1.0054 -0.0204 -0.1377 0.5216
-4.9963 -3.9788 2.9764 -0.0559 -0.1537 -0.5529
0.0011 0.0007 -0.9955 0.0191 0.0728 0.0078
1.0024 4.9722 0.0057 -0.2691 0.0302 0.3598
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0349
_diffrn_reflns_av_unetI/netI 0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -22
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 32330
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full 67.679
_diffrn_reflns_theta_max 70.054
_diffrn_reflns_theta_min 3.434
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 249.99(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
--------------------------------------------------------------------------
1 \w -84.00 94.00 0.50 1.25 -- 5.00 47.00 80.00 356
2 \w -89.00 89.00 0.50 1.25 -- 0.00 0.00 -30.00 356
3 \w -179.00 -1.00 0.50 5.00 -- -90.00 30.00 -30.00 356
4 \w -179.00 -1.00 0.50 5.00 -- -90.00 30.00 60.00 356
5 \w -179.00 -28.00 0.50 5.00 -- -90.00 39.00 150.00 302
6 \w -111.00 -61.00 0.50 5.00 -- -90.00 30.00 -30.00 100
7 \w -126.00-100.00 0.50 5.00 -- -90.00 30.00 0.00 52
8 \w -90.00 -58.00 0.50 5.00 -- -90.00 30.00 0.00 64
9 \w -26.00 -1.00 0.50 5.00 -- -90.00 30.00 0.00 50
10 \w -178.00 -60.00 0.50 5.00 -- -90.00 39.00-120.00 236
11 \w -179.00 -1.00 0.50 5.00 -- -90.00 47.00 80.00 356
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.0510552000
_diffrn_orient_matrix_UB_12 -0.0643871000
_diffrn_orient_matrix_UB_13 -0.0191605000
_diffrn_orient_matrix_UB_21 -0.0211454000
_diffrn_orient_matrix_UB_22 0.0104301000
_diffrn_orient_matrix_UB_23 -0.0731943000
_diffrn_orient_matrix_UB_31 0.0576880000
_diffrn_orient_matrix_UB_32 0.0607326000
_diffrn_orient_matrix_UB_33 -0.0077542000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_source 'Rotating-anode X-ray tube'
_diffrn_source_type 'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 5469
_reflns_number_total 6335
_reflns_odcompleteness_completeness 98.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 69.95
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection 'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction 'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'XT (Sheldrick, 2015)'
_refine_diff_density_max 0.973
_refine_diff_density_min -0.436
_refine_diff_density_rms 0.057
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.076
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 555
_refine_ls_number_reflns 6335
_refine_ls_number_restraints 192
_refine_ls_R_factor_all 0.0597
_refine_ls_R_factor_gt 0.0548
_refine_ls_restrained_S_all 1.117
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1085P)^2^+3.8062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1653
_refine_ls_wR_factor_ref 0.1709
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
2. Restrained distances
F8A-C34 \\sim F8B-C34
with sigma of 0.02
C34-F9A \\sim C34-F9B
with sigma of 0.02
C34-F7A \\sim C34-F7B
with sigma of 0.02
F1A-C26 \\sim F3B-C26
with sigma of 0.02
F2A-C26 \\sim F1B-C26
with sigma of 0.02
F3A-C26 \\sim F2B-C26
with sigma of 0.02
F5A-C27 \\sim F4B-C27
with sigma of 0.02
F4A-C27 \\sim F6B-C27
with sigma of 0.02
C27-F6A \\sim C27-F5B
with sigma of 0.02
F12A-C35 \\sim F11B-C35
with sigma of 0.02
F10A-C35 \\sim F12B-C35
with sigma of 0.02
F11A-C35 \\sim F10B-C35
with sigma of 0.02
3. Rigid body (RIGU) restrains
C35, F10A, F11A, F12A, F10B, F11B, F12B
with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
C34, F7A, F8A, F9A, F7B, F8B, F9B
with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
C27, F4A, F5A, F6A, F4B, F5B, F6B
with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
C26, F1A, F2A, F3A, F1B, F2B, F3B
with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
C4, C3, C2, C1, C6, C5
with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(1)
Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(1)
Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(2)
Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(2)
Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(3)
Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(3)
Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(4)
Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(4)
Fixed Sof: C4(0.5) H4(0.5) C3(0.5) H3(0.5) C2(0.5) H2(0.5) C1(0.5) H1(0.5)
C6(0.5) H6A(0.5) H6B(0.5) C5(0.5) H5A(0.5) H5B(0.5)
5.a Ternary CH refined with riding coordinates:
C8(H8), C14(H14), C4(H4), C3(H3), C2(H2), C1(H1)
5.b Secondary CH2 refined with riding coordinates:
C13(H13A,H13B), C12(H12A,H12B), C11(H11A,H11B), C10(H10A,H10B), C9(H9A,H9B),
C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
C7(H7A,H7B), C6(H6A,H6B), C5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
C21(H21), C23(H23), C25(H25), C29(H29), C31(H31), C33(H33)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.500000 0.31005(2) -0.250000 0.07984(17) Uani 1 2 d S T P . .
P1 P 0.48157(4) 0.21364(5) -0.17621(4) 0.0657(2) Uani 1 1 d . . . . .
C8 C 0.39070(16) 0.2010(2) -0.14914(17) 0.0736(8) Uani 1 1 d . . . . .
H8 H 0.388656 0.152559 -0.123177 0.088 Uiso 1 1 calc R . . . .
C13 C 0.3414(2) 0.1926(3) -0.2075(2) 0.1001(13) Uani 1 1 d . . . . .
H13A H 0.354043 0.146914 -0.233253 0.120 Uiso 1 1 calc R . . . .
H13B H 0.344972 0.238109 -0.236078 0.120 Uiso 1 1 calc R . . . .
C12 C 0.2652(2) 0.1842(4) -0.1838(3) 0.127(2) Uani 1 1 d . . . . .
H12A H 0.233666 0.181072 -0.222239 0.153 Uiso 1 1 calc R . . . .
H12B H 0.260707 0.136111 -0.158533 0.153 Uiso 1 1 calc R . . . .
C11 C 0.2451(2) 0.2509(3) -0.1418(3) 0.1128(15) Uani 1 1 d . . . . .
H11A H 0.245982 0.298545 -0.168055 0.135 Uiso 1 1 calc R . . . .
H11B H 0.197801 0.243410 -0.126355 0.135 Uiso 1 1 calc R . . . .
C10 C 0.2933(2) 0.2585(4) -0.0845(2) 0.1136(15) Uani 1 1 d . . . . .
H10A H 0.288776 0.212908 -0.056155 0.136 Uiso 1 1 calc R . . . .
H10B H 0.280177 0.304015 -0.058633 0.136 Uiso 1 1 calc R . . . .
C9 C 0.3688(2) 0.2667(3) -0.1047(2) 0.1068(14) Uani 1 1 d . . . . .
H9A H 0.374805 0.315932 -0.127893 0.128 Uiso 1 1 calc R . . . .
H9B H 0.398778 0.267397 -0.065101 0.128 Uiso 1 1 calc R . . . .
C14 C 0.53283(16) 0.2235(2) -0.09893(16) 0.0757(8) Uani 1 1 d . . . . .
H14 H 0.516142 0.271298 -0.077516 0.091 Uiso 1 1 calc R . . . .
C15 C 0.5243(2) 0.1598(3) -0.04912(19) 0.0909(10) Uani 1 1 d . . . . .
H15A H 0.541161 0.111011 -0.067592 0.109 Uiso 1 1 calc R . . . .
H15B H 0.474974 0.153410 -0.039753 0.109 Uiso 1 1 calc R . . . .
C16 C 0.5643(2) 0.1775(3) 0.0152(2) 0.1036(13) Uani 1 1 d . . . . .
H16A H 0.542912 0.221925 0.036890 0.124 Uiso 1 1 calc R . . . .
H16B H 0.561082 0.132945 0.044931 0.124 Uiso 1 1 calc R . . . .
C17 C 0.6396(2) 0.1950(3) 0.0031(2) 0.1095(16) Uani 1 1 d . . . . .
H17A H 0.661854 0.211495 0.044670 0.131 Uiso 1 1 calc R . . . .
H17B H 0.662689 0.147668 -0.011401 0.131 Uiso 1 1 calc R . . . .
C18 C 0.6490(2) 0.2568(3) -0.0477(2) 0.1066(14) Uani 1 1 d . . . . .
H18A H 0.698452 0.262770 -0.056455 0.128 Uiso 1 1 calc R . . . .
H18B H 0.631781 0.306107 -0.030686 0.128 Uiso 1 1 calc R . . . .
C19 C 0.61005(18) 0.2369(3) -0.11216(19) 0.0937(11) Uani 1 1 d . . . . .
H19A H 0.630010 0.190122 -0.131483 0.112 Uiso 1 1 calc R . . . .
H19B H 0.615076 0.279325 -0.143772 0.112 Uiso 1 1 calc R . . . .
C7 C 0.50512(18) 0.1198(2) -0.21257(17) 0.0767(8) Uani 1 1 d . . . . .
H7A H 0.553746 0.108329 -0.201584 0.092 Uiso 1 1 calc R . . . .
H7B H 0.476522 0.079011 -0.193461 0.092 Uiso 1 1 calc R . . . .
C4 C 0.5170(12) 0.4163(9) -0.3141(9) 0.086(3) Uani 0.5 1 d . U . A -1
H4 H 0.528483 0.407598 -0.360887 0.103 Uiso 0.5 1 calc R . . A -1
C3 C 0.4494(7) 0.4159(6) -0.2983(7) 0.104(3) Uani 0.5 1 d . U . A -1
H3 H 0.412296 0.410732 -0.332509 0.124 Uiso 0.5 1 calc R . . A -1
C2 C 0.4338(7) 0.4146(5) -0.2261(7) 0.101(3) Uani 0.5 1 d . U . A -1
H2 H 0.385723 0.408249 -0.210931 0.121 Uiso 0.5 1 calc R . . A -1
C1 C 0.4889(16) 0.4087(14) -0.1828(13) 0.123(6) Uani 0.5 1 d . U . A -1
H1 H 0.480024 0.398798 -0.135649 0.147 Uiso 0.5 1 calc R . . A -1
C6 C 0.5581(8) 0.4498(7) -0.2022(8) 0.122(4) Uani 0.5 1 d . U . A -1
H6A H 0.555652 0.504071 -0.188355 0.147 Uiso 0.5 1 calc R . . A -1
H6B H 0.596433 0.425674 -0.177302 0.147 Uiso 0.5 1 calc R . . A -1
C5 C 0.5734(8) 0.4476(7) -0.2692(8) 0.121(4) Uani 0.5 1 d . U . A -1
H5A H 0.615017 0.415910 -0.274720 0.145 Uiso 0.5 1 calc R . . A -1
H5B H 0.584554 0.500218 -0.283592 0.145 Uiso 0.5 1 calc R . . A -1
C20 C 0.43617(14) 0.17775(16) 0.23175(16) 0.0628(7) Uani 1 1 d . . . . .
C21 C 0.42787(15) 0.14604(18) 0.16900(17) 0.0708(7) Uani 1 1 d . . . . .
H21 H 0.456644 0.163711 0.135274 0.085 Uiso 1 1 calc R . . . .
C22 C 0.37862(17) 0.0890(2) 0.15383(19) 0.0806(9) Uani 1 1 d . . . . .
C23 C 0.33480(18) 0.0630(2) 0.2023(2) 0.0880(10) Uani 1 1 d . . . . .
H23 H 0.301001 0.025249 0.192628 0.106 Uiso 1 1 calc R . . . .
C24 C 0.34150(17) 0.0932(2) 0.2650(2) 0.0820(9) Uani 1 1 d . . . . .
C25 C 0.39145(16) 0.14885(19) 0.27970(17) 0.0731(8) Uani 1 1 d . . . . .
H25 H 0.395409 0.167729 0.323118 0.088 Uiso 1 1 calc R . . . .
C26 C 0.3721(2) 0.0589(3) 0.0859(3) 0.1089(12) Uani 1 1 d D U . . .
C27 C 0.2946(3) 0.0665(3) 0.3179(3) 0.1188(14) Uani 1 1 d D U . . .
C28 C 0.51773(14) 0.29535(16) 0.18909(14) 0.0597(6) Uani 1 1 d . . . . .
C29 C 0.58448(16) 0.32473(19) 0.17864(16) 0.0679(7) Uani 1 1 d . . . . .
H29 H 0.621172 0.307639 0.206177 0.082 Uiso 1 1 calc R . . . .
C30 C 0.59850(17) 0.3775(2) 0.12977(16) 0.0747(8) Uani 1 1 d . . . . .
C31 C 0.54627(18) 0.4050(2) 0.08828(17) 0.0778(8) Uani 1 1 d . . . . .
H31 H 0.555812 0.440567 0.054556 0.093 Uiso 1 1 calc R . . . .
C32 C 0.47966(17) 0.37856(19) 0.09793(16) 0.0730(7) Uani 1 1 d . . . . .
C33 C 0.46595(15) 0.32537(17) 0.14686(15) 0.0645(7) Uani 1 1 d . . . . .
H33 H 0.420020 0.308618 0.152035 0.077 Uiso 1 1 calc R . . . .
C34 C 0.6713(2) 0.4055(3) 0.1206(2) 0.0992(10) Uani 1 1 d D U . . .
C35 C 0.4222(2) 0.4094(3) 0.0545(2) 0.0992(10) Uani 1 1 d D U . . .
B1 B 0.500000 0.2370(3) 0.250000 0.0591(9) Uani 1 2 d S T P . .
F1A F 0.4243(8) 0.0434(11) 0.0553(10) 0.143(4) Uani 0.50(2) 1 d D U . B 1
F2A F 0.3648(6) 0.1217(6) 0.0395(5) 0.125(3) Uani 0.50(2) 1 d D U . B 1
F3A F 0.3193(10) 0.0186(16) 0.0702(6) 0.187(6) Uani 0.50(2) 1 d D U . B 1
F4A F 0.293(3) -0.0102(10) 0.311(2) 0.21(2) Uani 0.181(17) 1 d D U . C 1
F5A F 0.2318(9) 0.092(3) 0.3070(17) 0.185(16) Uani 0.181(17) 1 d D U . C 1
F6A F 0.3105(14) 0.089(2) 0.3747(9) 0.135(11) Uani 0.181(17) 1 d D U . C 1
F7A F 0.7159(3) 0.3480(4) 0.1199(6) 0.145(3) Uani 0.609(12) 1 d D U . D 1
F8A F 0.6902(4) 0.4471(7) 0.1712(5) 0.164(4) Uani 0.609(12) 1 d D U . D 1
F9A F 0.6806(4) 0.4397(9) 0.0648(5) 0.187(5) Uani 0.609(12) 1 d D U . D 1
F10A F 0.4178(4) 0.4869(3) 0.0582(2) 0.124(2) Uani 0.698(11) 1 d D U . E 1
F11A F 0.3636(5) 0.3804(8) 0.0608(7) 0.218(6) Uani 0.698(11) 1 d D U . E 1
F12A F 0.4386(5) 0.4039(5) -0.0090(3) 0.140(3) Uani 0.698(11) 1 d D U . E 1
F1B F 0.4398(7) 0.0349(8) 0.0663(10) 0.126(4) Uani 0.50(2) 1 d D U . B 2
F2B F 0.3332(14) 0.0984(12) 0.0500(9) 0.190(7) Uani 0.50(2) 1 d D U . B 2
F3B F 0.3458(6) -0.0130(6) 0.0879(9) 0.142(4) Uani 0.50(2) 1 d D U . B 2
F4B F 0.2448(3) 0.0200(4) 0.2988(3) 0.145(3) Uani 0.819(17) 1 d D U . C 2
F5B F 0.2635(5) 0.1242(4) 0.3474(5) 0.202(5) Uani 0.819(17) 1 d D U . C 2
F6B F 0.3292(4) 0.0303(7) 0.3661(4) 0.203(4) Uani 0.819(17) 1 d D U . C 2
F7B F 0.7143(5) 0.3988(13) 0.1673(7) 0.171(7) Uani 0.391(12) 1 d D U . D 2
F8B F 0.6707(5) 0.4860(5) 0.1132(8) 0.144(5) Uani 0.391(12) 1 d D U . D 2
F9B F 0.6998(6) 0.3885(10) 0.0675(7) 0.147(5) Uani 0.391(12) 1 d D U . D 2
F10B F 0.3756(7) 0.4466(11) 0.0906(9) 0.150(6) Uani 0.302(11) 1 d D U . E 2
F11B F 0.3770(9) 0.3522(10) 0.0421(7) 0.117(4) Uani 0.302(11) 1 d D U . E 2
F12B F 0.4368(11) 0.4306(14) -0.0042(8) 0.168(8) Uani 0.302(11) 1 d D U . E 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.1017(3) 0.0591(2) 0.0793(3) 0.000 0.01431(19) 0.000
P1 0.0602(4) 0.0717(5) 0.0655(4) 0.0022(3) 0.0027(3) -0.0006(3)
C8 0.0620(16) 0.087(2) 0.0722(18) 0.0066(15) 0.0016(13) -0.0003(14)
C13 0.068(2) 0.141(4) 0.091(3) -0.018(2) -0.0048(18) 0.001(2)
C12 0.073(2) 0.170(6) 0.139(4) -0.030(4) -0.010(3) -0.007(3)
C11 0.064(2) 0.138(4) 0.137(4) 0.006(3) 0.007(2) 0.013(2)
C10 0.072(2) 0.150(5) 0.120(3) -0.014(3) 0.019(2) 0.006(2)
C9 0.071(2) 0.137(4) 0.113(3) -0.031(3) 0.013(2) -0.001(2)
C14 0.0631(16) 0.095(2) 0.0694(17) -0.0035(16) 0.0008(13) -0.0009(15)
C15 0.077(2) 0.110(3) 0.085(2) 0.011(2) -0.0091(16) 0.000(2)
C16 0.090(3) 0.139(4) 0.081(2) 0.013(2) -0.0093(19) 0.008(2)
C17 0.082(2) 0.157(5) 0.089(3) -0.011(3) -0.019(2) 0.004(2)
C18 0.078(2) 0.148(4) 0.094(3) -0.015(3) -0.0093(19) -0.015(2)
C19 0.0683(18) 0.131(4) 0.082(2) -0.004(2) 0.0038(16) -0.012(2)
C7 0.0751(18) 0.0679(19) 0.087(2) 0.0086(15) 0.0026(15) -0.0001(15)
C4 0.135(6) 0.040(4) 0.085(5) 0.033(4) 0.017(4) -0.003(4)
C3 0.126(5) 0.064(6) 0.121(5) 0.031(6) 0.006(4) 0.019(5)
C2 0.119(6) 0.052(5) 0.133(6) 0.019(5) 0.034(5) 0.022(5)
C1 0.148(9) 0.105(14) 0.117(7) 0.012(8) 0.020(6) 0.010(8)
C6 0.156(8) 0.079(8) 0.131(6) -0.036(7) 0.000(5) -0.015(7)
C5 0.151(7) 0.074(7) 0.138(6) -0.016(7) 0.018(5) -0.025(7)
C20 0.0517(13) 0.0535(14) 0.0828(18) 0.0006(12) -0.0071(12) 0.0006(11)
C21 0.0614(15) 0.0595(17) 0.091(2) -0.0069(14) -0.0012(14) -0.0014(12)
C22 0.0675(17) 0.0673(19) 0.107(2) -0.0162(17) -0.0050(16) -0.0088(14)
C23 0.0724(19) 0.068(2) 0.123(3) -0.0009(19) -0.0130(19) -0.0186(16)
C24 0.0710(18) 0.073(2) 0.102(2) 0.0098(18) -0.0043(16) -0.0183(15)
C25 0.0689(16) 0.0658(18) 0.0840(19) 0.0086(15) -0.0101(14) -0.0096(14)
C26 0.095(2) 0.104(3) 0.128(3) -0.041(2) -0.004(2) -0.018(2)
C27 0.116(3) 0.118(3) 0.122(3) 0.017(2) 0.003(2) -0.055(2)
C28 0.0569(14) 0.0526(14) 0.0695(15) -0.0055(12) -0.0032(11) -0.0019(11)
C29 0.0619(15) 0.0686(17) 0.0729(17) -0.0020(13) -0.0058(13) -0.0096(13)
C30 0.0720(17) 0.075(2) 0.0774(18) -0.0016(15) 0.0007(14) -0.0177(15)
C31 0.085(2) 0.074(2) 0.0748(18) 0.0053(15) 0.0006(15) -0.0146(16)
C32 0.0782(18) 0.0666(18) 0.0739(17) 0.0050(14) -0.0052(14) 0.0040(14)
C33 0.0587(14) 0.0602(15) 0.0744(17) 0.0024(13) -0.0023(12) 0.0008(12)
C34 0.082(2) 0.115(3) 0.100(2) 0.010(2) 0.0000(16) -0.0352(19)
C35 0.094(2) 0.096(2) 0.106(2) 0.026(2) -0.0152(19) 0.0033(18)
B1 0.0507(19) 0.055(2) 0.071(2) 0.000 -0.0036(17) 0.000
F1A 0.123(6) 0.187(9) 0.118(6) -0.033(5) 0.011(5) -0.004(4)
F2A 0.132(6) 0.157(5) 0.086(4) -0.029(3) -0.010(3) -0.021(4)
F3A 0.171(9) 0.263(13) 0.126(6) -0.064(8) 0.014(6) -0.143(10)
F4A 0.29(5) 0.114(6) 0.22(3) 0.015(12) 0.11(3) -0.085(11)
F5A 0.105(7) 0.27(4) 0.18(2) 0.08(2) 0.006(9) -0.044(13)
F6A 0.115(15) 0.19(2) 0.103(6) 0.021(9) 0.023(6) -0.062(16)
F7A 0.071(3) 0.161(5) 0.204(9) 0.008(5) 0.029(4) -0.015(2)
F8A 0.102(5) 0.190(8) 0.200(6) -0.069(6) -0.010(4) -0.071(5)
F9A 0.106(5) 0.284(14) 0.172(6) 0.121(8) 0.010(5) -0.059(7)
F10A 0.157(5) 0.097(2) 0.117(3) 0.008(2) -0.034(3) 0.045(3)
F11A 0.098(4) 0.261(11) 0.291(12) 0.184(9) -0.073(5) -0.046(6)
F12A 0.194(6) 0.137(5) 0.087(2) -0.010(3) -0.057(3) 0.033(4)
F1B 0.118(5) 0.103(5) 0.159(10) -0.056(6) 0.023(5) -0.010(4)
F2B 0.242(14) 0.170(9) 0.154(9) -0.078(6) -0.086(10) 0.072(10)
F3B 0.130(6) 0.109(4) 0.188(10) -0.090(5) 0.022(6) -0.035(4)
F4B 0.126(4) 0.158(5) 0.152(3) 0.012(3) 0.011(3) -0.083(4)
F5B 0.207(8) 0.173(5) 0.231(9) -0.047(5) 0.133(7) -0.081(4)
F6B 0.184(5) 0.273(11) 0.150(5) 0.103(6) -0.030(4) -0.087(5)
F7B 0.081(6) 0.29(2) 0.139(6) 0.086(9) -0.023(5) -0.075(8)
F8B 0.120(6) 0.107(4) 0.206(13) 0.013(5) 0.049(7) -0.048(4)
F9B 0.094(7) 0.207(13) 0.141(6) -0.047(8) 0.033(6) -0.047(8)
F10B 0.104(8) 0.155(12) 0.190(9) -0.024(9) -0.036(6) 0.057(8)
F11B 0.118(9) 0.126(7) 0.104(6) 0.028(5) -0.062(6) -0.018(6)
F12B 0.134(10) 0.206(18) 0.163(9) 0.126(11) -0.007(8) -0.008(10)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.2715(8) . ?
Rh1 P1 2.2715(8) 2_654 ?
Rh1 C4 2.277(10) . ?
Rh1 C3 2.284(9) . ?
Rh1 C2 2.270(9) . ?
Rh1 C1 2.20(2) . ?
P1 C8 1.860(3) . ?
P1 C14 1.843(3) . ?
P1 C7 1.842(4) . ?
C8 C13 1.510(5) . ?
C8 C9 1.513(6) . ?
C13 C12 1.563(6) . ?
C12 C11 1.488(8) . ?
C11 C10 1.479(7) . ?
C10 C9 1.529(5) . ?
C14 C15 1.505(6) . ?
C14 C19 1.536(5) . ?
C15 C16 1.532(5) . ?
C16 C17 1.509(6) . ?
C17 C18 1.497(7) . ?
C18 C19 1.532(5) . ?
C7 C7 1.526(7) 2_654 ?
C4 C3 1.35(3) . ?
C4 C5 1.50(3) . ?
C3 C2 1.499(18) . ?
C2 C1 1.37(3) . ?
C1 C6 1.57(3) . ?
C6 C5 1.397(19) . ?
C20 C21 1.391(5) . ?
C20 C25 1.404(5) . ?
C20 B1 1.638(4) . ?
C21 C22 1.398(4) . ?
C22 C23 1.384(6) . ?
C22 C26 1.475(6) . ?
C23 C24 1.376(6) . ?
C24 C25 1.390(4) . ?
C24 C27 1.489(6) . ?
C26 F1A 1.222(14) . ?
C26 F2A 1.442(10) . ?
C26 F3A 1.269(9) . ?
C26 F1B 1.433(12) . ?
C26 F2B 1.239(11) . ?
C26 F3B 1.342(10) . ?
C27 F4A 1.333(17) . ?
C27 F5A 1.303(16) . ?
C27 F6A 1.247(17) . ?
C27 F4B 1.306(6) . ?
C27 F5B 1.314(8) . ?
C27 F6B 1.328(8) . ?
C28 C29 1.404(4) . ?
C28 C33 1.402(4) . ?
C28 B1 1.636(4) . ?
C29 C30 1.377(5) . ?
C30 C31 1.383(5) . ?
C30 C34 1.499(5) . ?
C31 C32 1.381(5) . ?
C32 C33 1.381(5) . ?
C32 C35 1.500(5) . ?
C34 F7A 1.314(8) . ?
C34 F8A 1.299(8) . ?
C34 F9A 1.292(7) . ?
C34 F7B 1.250(10) . ?
C34 F8B 1.400(9) . ?
C34 F9B 1.253(10) . ?
C35 F10A 1.346(6) . ?
C35 F11A 1.244(9) . ?
C35 F12A 1.334(8) . ?
C35 F10B 1.336(12) . ?
C35 F11B 1.339(13) . ?
C35 F12B 1.282(14) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 P1 85.63(4) . 2_654 ?
P1 Rh1 C4 173.4(5) . . ?
P1 Rh1 C4 101.0(5) 2_654 . ?
P1 Rh1 C3 112.1(4) 2_654 . ?
P1 Rh1 C3 143.0(3) . . ?
C4 Rh1 C3 34.4(6) . . ?
C2 Rh1 P1 145.1(4) . 2_654 ?
C2 Rh1 P1 110.3(3) . . ?
C2 Rh1 C4 64.4(6) . . ?
C2 Rh1 C3 38.4(5) . . ?
C1 Rh1 P1 175.2(8) . 2_654 ?
C1 Rh1 P1 98.3(7) . . ?
C1 Rh1 C4 75.1(4) . . ?
C1 Rh1 C3 66.3(8) . . ?
C1 Rh1 C2 35.6(8) . . ?
C8 P1 Rh1 116.17(11) . . ?
C14 P1 Rh1 113.77(12) . . ?
C14 P1 C8 104.66(15) . . ?
C7 P1 Rh1 109.84(11) . . ?
C7 P1 C8 104.84(16) . . ?
C7 P1 C14 106.79(16) . . ?
C13 C8 P1 111.3(3) . . ?
C13 C8 C9 111.0(3) . . ?
C9 C8 P1 111.3(3) . . ?
C8 C13 C12 110.5(4) . . ?
C11 C12 C13 111.1(4) . . ?
C10 C11 C12 110.6(4) . . ?
C11 C10 C9 112.6(4) . . ?
C8 C9 C10 111.7(4) . . ?
C15 C14 P1 116.0(3) . . ?
C15 C14 C19 110.3(3) . . ?
C19 C14 P1 111.8(2) . . ?
C14 C15 C16 111.4(4) . . ?
C17 C16 C15 111.8(4) . . ?
C18 C17 C16 112.7(4) . . ?
C17 C18 C19 111.2(4) . . ?
C18 C19 C14 110.2(3) . . ?
C7 C7 P1 111.70(14) 2_654 . ?
C3 C4 Rh1 73.1(7) . . ?
C3 C4 C5 123.4(17) . . ?
C5 C4 Rh1 93.2(9) . . ?
C4 C3 Rh1 72.5(6) . . ?
C4 C3 C2 116.4(13) . . ?
C2 C3 Rh1 70.2(5) . . ?
C3 C2 Rh1 71.3(5) . . ?
C1 C2 Rh1 69.2(10) . . ?
C1 C2 C3 117.3(15) . . ?
C2 C1 Rh1 75.2(11) . . ?
C2 C1 C6 117(2) . . ?
C6 C1 Rh1 95.9(13) . . ?
C5 C6 C1 115.4(14) . . ?
C6 C5 C4 115.7(13) . . ?
C21 C20 C25 115.5(3) . . ?
C21 C20 B1 121.7(2) . . ?
C25 C20 B1 122.4(2) . . ?
C20 C21 C22 122.9(3) . . ?
C21 C22 C26 119.9(4) . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 C26 120.4(3) . . ?
C24 C23 C22 118.9(3) . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 C27 120.0(3) . . ?
C25 C24 C27 119.2(4) . . ?
C24 C25 C20 122.0(3) . . ?
F1A C26 C22 119.7(10) . . ?
F1A C26 F2A 84.6(12) . . ?
F1A C26 F3A 114.7(12) . . ?
F2A C26 C22 110.3(6) . . ?
F3A C26 C22 118.7(7) . . ?
F3A C26 F2A 100.5(11) . . ?
F1B C26 C22 107.5(8) . . ?
F2B C26 C22 113.1(7) . . ?
F2B C26 F1B 123(2) . . ?
F2B C26 F3B 107.6(10) . . ?
F3B C26 C22 108.9(8) . . ?
F3B C26 F1B 95.1(8) . . ?
F4A C27 C24 104.7(13) . . ?
F5A C27 C24 110.6(11) . . ?
F5A C27 F4A 107(3) . . ?
F6A C27 C24 115.3(10) . . ?
F6A C27 F4A 114(2) . . ?
F6A C27 F5A 105(2) . . ?
F4B C27 C24 115.5(5) . . ?
F4B C27 F5B 105.2(6) . . ?
F4B C27 F6B 106.4(6) . . ?
F5B C27 C24 112.5(5) . . ?
F5B C27 F6B 104.5(7) . . ?
F6B C27 C24 111.9(6) . . ?
C29 C28 B1 122.9(2) . . ?
C33 C28 C29 114.7(3) . . ?
C33 C28 B1 122.1(2) . . ?
C30 C29 C28 122.8(3) . . ?
C29 C30 C31 120.9(3) . . ?
C29 C30 C34 120.0(3) . . ?
C31 C30 C34 119.1(3) . . ?
C32 C31 C30 117.9(3) . . ?
C31 C32 C35 118.6(3) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 C35 120.5(3) . . ?
C32 C33 C28 122.7(3) . . ?
F7A C34 C30 111.9(4) . . ?
F8A C34 C30 109.2(5) . . ?
F8A C34 F7A 104.7(6) . . ?
F9A C34 C30 113.7(5) . . ?
F9A C34 F7A 103.5(7) . . ?
F9A C34 F8A 113.3(8) . . ?
F7B C34 C30 119.0(6) . . ?
F7B C34 F8B 100.2(10) . . ?
F7B C34 F9B 109.4(10) . . ?
F8B C34 C30 109.1(5) . . ?
F9B C34 C30 117.3(6) . . ?
F9B C34 F8B 98.2(9) . . ?
F10A C35 C32 111.5(4) . . ?
F11A C35 C32 117.4(6) . . ?
F11A C35 F10A 109.7(8) . . ?
F11A C35 F12A 107.8(8) . . ?
F12A C35 C32 110.7(5) . . ?
F12A C35 F10A 98.1(5) . . ?
F10B C35 C32 110.3(7) . . ?
F10B C35 F11B 90.9(12) . . ?
F11B C35 C32 108.6(8) . . ?
F12B C35 C32 118.1(11) . . ?
F12B C35 F10B 122.3(13) . . ?
F12B C35 F11B 101.1(12) . . ?
C20 B1 C20 102.6(3) . 2_655 ?
C28 B1 C20 112.85(15) 2_655 . ?
C28 B1 C20 112.85(15) . 2_655 ?
C28 B1 C20 112.51(14) 2_655 2_655 ?
C28 B1 C20 112.50(14) . . ?
C28 B1 C28 103.8(3) . 2_655 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P1 C8 C13 53.2(3) . . . . ?
Rh1 P1 C8 C9 -71.2(3) . . . . ?
Rh1 P1 C14 C15 -178.1(2) . . . . ?
Rh1 P1 C14 C19 -50.5(3) . . . . ?
Rh1 P1 C7 C7 -29.5(3) . . . 2_654 ?
Rh1 C4 C3 C2 56.5(9) . . . . ?
Rh1 C4 C5 C6 -48.8(14) . . . . ?
Rh1 C3 C2 C1 53.4(13) . . . . ?
Rh1 C2 C1 C6 89.0(16) . . . . ?
Rh1 C1 C6 C5 39.5(18) . . . . ?
P1 C8 C13 C12 -178.6(3) . . . . ?
P1 C8 C9 C10 177.7(3) . . . . ?
P1 C14 C15 C16 -175.1(3) . . . . ?
P1 C14 C19 C18 171.6(3) . . . . ?
C8 P1 C14 C15 54.0(3) . . . . ?
C8 P1 C14 C19 -178.4(3) . . . . ?
C8 P1 C7 C7 96.0(3) . . . 2_654 ?
C8 C13 C12 C11 56.6(6) . . . . ?
C13 C8 C9 C10 53.2(5) . . . . ?
C13 C12 C11 C10 -57.2(6) . . . . ?
C12 C11 C10 C9 56.5(7) . . . . ?
C11 C10 C9 C8 -54.5(6) . . . . ?
C9 C8 C13 C12 -54.0(5) . . . . ?
C14 P1 C8 C13 179.6(3) . . . . ?
C14 P1 C8 C9 55.2(3) . . . . ?
C14 P1 C7 C7 -153.3(3) . . . 2_654 ?
C14 C15 C16 C17 -53.9(5) . . . . ?
C15 C14 C19 C18 -57.8(5) . . . . ?
C15 C16 C17 C18 52.6(6) . . . . ?
C16 C17 C18 C19 -54.2(6) . . . . ?
C17 C18 C19 C14 56.4(5) . . . . ?
C19 C14 C15 C16 56.6(5) . . . . ?
C7 P1 C8 C13 -68.2(3) . . . . ?
C7 P1 C8 C9 167.4(3) . . . . ?
C7 P1 C14 C15 -56.8(3) . . . . ?
C7 P1 C14 C19 70.8(3) . . . . ?
C4 C3 C2 Rh1 -57.7(10) . . . . ?
C4 C3 C2 C1 -4(2) . . . . ?
C3 C4 C5 C6 23.1(18) . . . . ?
C3 C2 C1 Rh1 -54.4(12) . . . . ?
C3 C2 C1 C6 35(2) . . . . ?
C2 C1 C6 C5 -37(2) . . . . ?
C1 C6 C5 C4 8(2) . . . . ?
C5 C4 C3 Rh1 -82.6(10) . . . . ?
C5 C4 C3 C2 -26.1(15) . . . . ?
C20 C21 C22 C23 1.1(5) . . . . ?
C20 C21 C22 C26 179.2(4) . . . . ?
C21 C20 C25 C24 -1.0(5) . . . . ?
C21 C20 B1 C20 -84.3(3) . . . 2_655 ?
C21 C20 B1 C28 154.4(3) . . . 2_655 ?
C21 C20 B1 C28 37.3(4) . . . . ?
C21 C22 C23 C24 -1.0(6) . . . . ?
C21 C22 C26 F1A 43.7(13) . . . . ?
C21 C22 C26 F2A -51.7(7) . . . . ?
C21 C22 C26 F3A -166.8(17) . . . . ?
C21 C22 C26 F1B 52.5(9) . . . . ?
C21 C22 C26 F2B -86.1(18) . . . . ?
C21 C22 C26 F3B 154.3(7) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C22 C23 C24 C27 179.6(4) . . . . ?
C23 C22 C26 F1A -138.3(12) . . . . ?
C23 C22 C26 F2A 126.3(6) . . . . ?
C23 C22 C26 F3A 11.2(18) . . . . ?
C23 C22 C26 F1B -129.5(8) . . . . ?
C23 C22 C26 F2B 91.9(18) . . . . ?
C23 C22 C26 F3B -27.7(8) . . . . ?
C23 C24 C25 C20 1.2(5) . . . . ?
C23 C24 C27 F4A 45(3) . . . . ?
C23 C24 C27 F5A -70(3) . . . . ?
C23 C24 C27 F6A 171(2) . . . . ?
C23 C24 C27 F4B -6.2(8) . . . . ?
C23 C24 C27 F5B -127.0(8) . . . . ?
C23 C24 C27 F6B 115.8(8) . . . . ?
C25 C20 C21 C22 -0.1(4) . . . . ?
C25 C20 B1 C20 88.2(3) . . . 2_655 ?
C25 C20 B1 C28 -150.2(3) . . . . ?
C25 C20 B1 C28 -33.2(4) . . . 2_655 ?
C25 C24 C27 F4A -136(3) . . . . ?
C25 C24 C27 F5A 110(2) . . . . ?
C25 C24 C27 F6A -10(2) . . . . ?
C25 C24 C27 F4B 173.5(6) . . . . ?
C25 C24 C27 F5B 52.8(9) . . . . ?
C25 C24 C27 F6B -64.5(9) . . . . ?
C26 C22 C23 C24 -179.0(4) . . . . ?
C27 C24 C25 C20 -178.5(4) . . . . ?
C28 C29 C30 C31 0.5(5) . . . . ?
C28 C29 C30 C34 -178.9(4) . . . . ?
C29 C28 C33 C32 1.2(4) . . . . ?
C29 C28 B1 C20 -34.4(4) . . . 2_655 ?
C29 C28 B1 C20 -150.0(3) . . . . ?
C29 C28 B1 C28 87.7(3) . . . 2_655 ?
C29 C30 C31 C32 0.8(5) . . . . ?
C29 C30 C34 F7A 47.7(7) . . . . ?
C29 C30 C34 F8A -67.8(8) . . . . ?
C29 C30 C34 F9A 164.5(10) . . . . ?
C29 C30 C34 F7B -20.2(15) . . . . ?
C29 C30 C34 F8B -134.2(8) . . . . ?
C29 C30 C34 F9B 115.3(12) . . . . ?
C30 C31 C32 C33 -1.0(5) . . . . ?
C30 C31 C32 C35 178.4(4) . . . . ?
C31 C30 C34 F7A -131.8(7) . . . . ?
C31 C30 C34 F8A 112.8(8) . . . . ?
C31 C30 C34 F9A -14.9(11) . . . . ?
C31 C30 C34 F7B 160.3(14) . . . . ?
C31 C30 C34 F8B 46.3(9) . . . . ?
C31 C30 C34 F9B -64.2(12) . . . . ?
C31 C32 C33 C28 0.0(5) . . . . ?
C31 C32 C35 F10A -57.6(6) . . . . ?
C31 C32 C35 F11A 174.7(10) . . . . ?
C31 C32 C35 F12A 50.5(6) . . . . ?
C31 C32 C35 F10B -118.3(12) . . . . ?
C31 C32 C35 F11B 143.5(9) . . . . ?
C31 C32 C35 F12B 29.3(14) . . . . ?
C33 C28 C29 C30 -1.5(5) . . . . ?
C33 C28 B1 C20 151.5(3) . . . 2_655 ?
C33 C28 B1 C20 35.9(4) . . . . ?
C33 C28 B1 C28 -86.4(3) . . . 2_655 ?
C33 C32 C35 F10A 121.9(5) . . . . ?
C33 C32 C35 F11A -5.8(11) . . . . ?
C33 C32 C35 F12A -130.0(5) . . . . ?
C33 C32 C35 F10B 61.2(12) . . . . ?
C33 C32 C35 F11B -37.0(10) . . . . ?
C33 C32 C35 F12B -151.3(14) . . . . ?
C34 C30 C31 C32 -179.8(4) . . . . ?
C35 C32 C33 C28 -179.4(3) . . . . ?
B1 C20 C21 C22 172.8(3) . . . . ?
B1 C20 C25 C24 -173.9(3) . . . . ?
B1 C28 C29 C30 -175.9(3) . . . . ?
B1 C28 C33 C32 175.7(3) . . . . ?
_shelx_res_file
;
TITL 2018gjt2003z.res in C2/c
2018gjt2003z.res
created by SHELXL-2018/1 at 14:12:29 on 18-Jan-2019
CELL 1.54178 19.2893 17.2828 20.2622 90 91.149 90
ZERR 4 0.0002 0.0001 0.0001 0 0.001 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H B F P Rh
UNIT 256 272 4 96 8 4
SADI F8A C34 F8B C34
SADI C34 F9A C34 F9B
SADI C34 F7A C34 F7B
SADI F1A C26 F3B C26
SADI F2A C26 F1B C26
SADI F3A C26 F2B C26
SADI F5A C27 F4B C27
SADI F4A C27 F6B C27
SADI C27 F6A C27 F5B
SADI F12A C35 F11B C35
SADI F10A C35 F12B C35
SADI F11A C35 F10B C35
RIGU 0.002 0.002 C35 F10A F11A F12A F10B > F12B
RIGU 0.002 0.002 C34 F7A F8A F9A F7B > F9B
RIGU 0.002 0.002 C27 F4A F5A F6A F4B > F6B
RIGU 0.002 0.002 C26 F1A F2A F3A F1B > F3B
RIGU 0.002 0.002 C4 C3 C2 C1 C6 C5
L.S. 20 0 0
PLAN 20
TEMP -23
BOND
conf
list 4
fmap 2 53
acta
REM
REM
REM
WGHT 0.108500 3.806200
FVAR 0.13738 0.60893 0.50053 0.18080 0.69838
RH1 6 0.500000 0.310048 -0.250000 10.50000 0.10166 0.05909 =
0.07927 0.00000 0.01431 0.00000
P1 5 0.481568 0.213637 -0.176209 11.00000 0.06016 0.07166 =
0.06549 0.00223 0.00267 -0.00056
C8 1 0.390697 0.201000 -0.149142 11.00000 0.06199 0.08671 =
0.07215 0.00656 0.00163 -0.00028
AFIX 13
H8 2 0.388656 0.152559 -0.123177 11.00000 -1.20000
AFIX 0
C13 1 0.341382 0.192597 -0.207501 11.00000 0.06804 0.14120 =
0.09089 -0.01770 -0.00476 0.00057
AFIX 23
H13A 2 0.354043 0.146914 -0.233253 11.00000 -1.20000
H13B 2 0.344972 0.238109 -0.236078 11.00000 -1.20000
AFIX 0
C12 1 0.265161 0.184164 -0.183773 11.00000 0.07266 0.16970 =
0.13874 -0.02967 -0.00984 -0.00661
AFIX 23
H12A 2 0.233666 0.181072 -0.222239 11.00000 -1.20000
H12B 2 0.260707 0.136111 -0.158533 11.00000 -1.20000
AFIX 0
C11 1 0.245136 0.250917 -0.141837 11.00000 0.06376 0.13765 =
0.13724 0.00578 0.00727 0.01274
AFIX 23
H11A 2 0.245982 0.298545 -0.168055 11.00000 -1.20000
H11B 2 0.197801 0.243410 -0.126355 11.00000 -1.20000
AFIX 0
C10 1 0.293257 0.258543 -0.084459 11.00000 0.07151 0.14988 =
0.11999 -0.01446 0.01944 0.00575
AFIX 23
H10A 2 0.288776 0.212908 -0.056155 11.00000 -1.20000
H10B 2 0.280177 0.304015 -0.058633 11.00000 -1.20000
AFIX 0
C9 1 0.368836 0.266666 -0.104745 11.00000 0.07131 0.13663 =
0.11279 -0.03129 0.01319 -0.00120
AFIX 23
H9A 2 0.374805 0.315932 -0.127893 11.00000 -1.20000
H9B 2 0.398778 0.267397 -0.065101 11.00000 -1.20000
AFIX 0
C14 1 0.532833 0.223496 -0.098934 11.00000 0.06314 0.09465 =
0.06940 -0.00350 0.00080 -0.00094
AFIX 13
H14 2 0.516142 0.271298 -0.077516 11.00000 -1.20000
AFIX 0
C15 1 0.524295 0.159753 -0.049124 11.00000 0.07702 0.11039 =
0.08477 0.01110 -0.00905 -0.00028
AFIX 23
H15A 2 0.541161 0.111011 -0.067592 11.00000 -1.20000
H15B 2 0.474974 0.153410 -0.039753 11.00000 -1.20000
AFIX 0
C16 1 0.564254 0.177467 0.015192 11.00000 0.09047 0.13873 =
0.08106 0.01296 -0.00927 0.00835
AFIX 23
H16A 2 0.542912 0.221925 0.036890 11.00000 -1.20000
H16B 2 0.561082 0.132945 0.044931 11.00000 -1.20000
AFIX 0
C17 1 0.639556 0.195009 0.003122 11.00000 0.08208 0.15678 =
0.08870 -0.01105 -0.01897 0.00438
AFIX 23
H17A 2 0.661854 0.211495 0.044670 11.00000 -1.20000
H17B 2 0.662689 0.147668 -0.011401 11.00000 -1.20000
AFIX 0
C18 1 0.648959 0.256769 -0.047706 11.00000 0.07783 0.14751 =
0.09397 -0.01546 -0.00935 -0.01540
AFIX 23
H18A 2 0.698452 0.262770 -0.056455 11.00000 -1.20000
H18B 2 0.631781 0.306107 -0.030686 11.00000 -1.20000
AFIX 0
C19 1 0.610046 0.236873 -0.112164 11.00000 0.06827 0.13070 =
0.08225 -0.00434 0.00377 -0.01213
AFIX 23
H19A 2 0.630010 0.190122 -0.131483 11.00000 -1.20000
H19B 2 0.615076 0.279325 -0.143772 11.00000 -1.20000
AFIX 0
C7 1 0.505122 0.119823 -0.212575 11.00000 0.07508 0.06789 =
0.08727 0.00864 0.00262 -0.00012
AFIX 23
H7A 2 0.553746 0.108329 -0.201584 11.00000 -1.20000
H7B 2 0.476522 0.079011 -0.193461 11.00000 -1.20000
AFIX 0
PART -1
C4 1 0.517025 0.416324 -0.314064 10.50000 0.13469 0.03984 =
0.08473 0.03341 0.01734 -0.00321
AFIX 13
H4 2 0.528483 0.407598 -0.360887 10.50000 -1.20000
AFIX 0
C3 1 0.449419 0.415880 -0.298341 10.50000 0.12569 0.06417 =
0.12146 0.03052 0.00602 0.01870
AFIX 13
H3 2 0.412296 0.410732 -0.332509 10.50000 -1.20000
AFIX 0
C2 1 0.433843 0.414582 -0.226150 10.50000 0.11902 0.05187 =
0.13347 0.01930 0.03444 0.02173
AFIX 13
H2 2 0.385723 0.408249 -0.210931 10.50000 -1.20000
AFIX 0
C1 1 0.488926 0.408742 -0.182845 10.50000 0.14778 0.10495 =
0.11657 0.01163 0.01976 0.00969
AFIX 13
H1 2 0.480024 0.398798 -0.135649 10.50000 -1.20000
AFIX 0
C6 1 0.558075 0.449812 -0.202169 10.50000 0.15633 0.07903 =
0.13078 -0.03565 0.00014 -0.01535
AFIX 23
H6A 2 0.555652 0.504071 -0.188355 10.50000 -1.20000
H6B 2 0.596433 0.425674 -0.177302 10.50000 -1.20000
AFIX 0
C5 1 0.573393 0.447597 -0.269248 10.50000 0.15103 0.07399 =
0.13753 -0.01580 0.01835 -0.02451
AFIX 23
H5A 2 0.615017 0.415910 -0.274720 10.50000 -1.20000
H5B 2 0.584554 0.500218 -0.283592 10.50000 -1.20000
AFIX 0
PART 0
C20 1 0.436175 0.177754 0.231753 11.00000 0.05167 0.05354 =
0.08283 0.00059 -0.00709 0.00065
C21 1 0.427866 0.146036 0.168999 11.00000 0.06137 0.05952 =
0.09137 -0.00688 -0.00121 -0.00143
AFIX 43
H21 2 0.456644 0.163711 0.135274 11.00000 -1.20000
AFIX 0
C22 1 0.378621 0.089030 0.153828 11.00000 0.06753 0.06730 =
0.10659 -0.01624 -0.00502 -0.00877
C23 1 0.334797 0.062976 0.202329 11.00000 0.07239 0.06797 =
0.12312 -0.00090 -0.01302 -0.01862
AFIX 43
H23 2 0.301001 0.025249 0.192628 11.00000 -1.20000
AFIX 0
C24 1 0.341496 0.093183 0.264959 11.00000 0.07095 0.07309 =
0.10184 0.00977 -0.00434 -0.01827
C25 1 0.391446 0.148847 0.279700 11.00000 0.06892 0.06577 =
0.08404 0.00863 -0.01010 -0.00963
AFIX 43
H25 2 0.395409 0.167729 0.323118 11.00000 -1.20000
AFIX 0
C26 1 0.372139 0.058859 0.085895 11.00000 0.09462 0.10394 =
0.12796 -0.04138 -0.00424 -0.01759
C27 1 0.294644 0.066535 0.317891 11.00000 0.11647 0.11811 =
0.12193 0.01696 0.00280 -0.05476
C28 1 0.517725 0.295349 0.189090 11.00000 0.05693 0.05261 =
0.06948 -0.00554 -0.00318 -0.00185
C29 1 0.584483 0.324733 0.178640 11.00000 0.06193 0.06862 =
0.07293 -0.00197 -0.00581 -0.00961
AFIX 43
H29 2 0.621172 0.307639 0.206177 11.00000 -1.20000
AFIX 0
C30 1 0.598503 0.377528 0.129772 11.00000 0.07202 0.07458 =
0.07737 -0.00156 0.00074 -0.01766
C31 1 0.546271 0.405001 0.088278 11.00000 0.08498 0.07352 =
0.07477 0.00534 0.00061 -0.01463
AFIX 43
H31 2 0.555812 0.440567 0.054556 11.00000 -1.20000
AFIX 0
C32 1 0.479662 0.378561 0.097926 11.00000 0.07823 0.06656 =
0.07395 0.00500 -0.00518 0.00402
C33 1 0.465954 0.325368 0.146855 11.00000 0.05870 0.06024 =
0.07439 0.00242 -0.00233 0.00083
AFIX 43
H33 2 0.420020 0.308618 0.152035 11.00000 -1.20000
AFIX 0
C34 1 0.671276 0.405460 0.120602 11.00000 0.08179 0.11530 =
0.10037 0.01003 0.00003 -0.03520
C35 1 0.422163 0.409359 0.054486 11.00000 0.09388 0.09649 =
0.10648 0.02551 -0.01516 0.00335
B1 3 0.500000 0.236972 0.250000 10.50000 0.05072 0.05486 =
0.07145 0.00000 -0.00365 0.00000
PART 1
F1A 4 0.424307 0.043409 0.055338 31.00000 0.12306 0.18736 =
0.11798 -0.03304 0.01091 -0.00371
F2A 4 0.364801 0.121713 0.039478 31.00000 0.13195 0.15671 =
0.08633 -0.02886 -0.01034 -0.02104
F3A 4 0.319340 0.018616 0.070197 31.00000 0.17073 0.26329 =
0.12628 -0.06414 0.01406 -0.14338
F4A 4 0.292705 -0.010171 0.311417 41.00000 0.28756 0.11394 =
0.22219 0.01516 0.10830 -0.08540
F5A 4 0.231785 0.091645 0.306990 41.00000 0.10516 0.27214 =
0.17785 0.08461 0.00607 -0.04380
F6A 4 0.310541 0.088942 0.374700 41.00000 0.11500 0.18637 =
0.10329 0.02067 0.02329 -0.06181
F7A 4 0.715872 0.348000 0.119898 21.00000 0.07087 0.16082 =
0.20409 0.00759 0.02914 -0.01495
F8A 4 0.690199 0.447092 0.171207 21.00000 0.10151 0.18961 =
0.19997 -0.06881 -0.00985 -0.07056
F9A 4 0.680571 0.439658 0.064794 21.00000 0.10630 0.28361 =
0.17215 0.12148 0.00995 -0.05871
F10A 4 0.417776 0.486946 0.058231 51.00000 0.15704 0.09738 =
0.11662 0.00831 -0.03376 0.04541
F11A 4 0.363617 0.380440 0.060781 51.00000 0.09828 0.26106 =
0.29122 0.18447 -0.07306 -0.04579
F12A 4 0.438634 0.403944 -0.008973 51.00000 0.19383 0.13744 =
0.08713 -0.01040 -0.05691 0.03345
PART 0
PART 2
F1B 4 0.439784 0.034909 0.066298 -31.00000 0.11793 0.10296 =
0.15916 -0.05597 0.02300 -0.01020
F2B 4 0.333227 0.098351 0.050035 -31.00000 0.24179 0.16988 =
0.15376 -0.07783 -0.08556 0.07192
F3B 4 0.345842 -0.012954 0.087884 -31.00000 0.12951 0.10865 =
0.18766 -0.08962 0.02154 -0.03547
F4B 4 0.244791 0.020012 0.298820 -41.00000 0.12595 0.15791 =
0.15240 0.01160 0.01097 -0.08297
F5B 4 0.263526 0.124223 0.347386 -41.00000 0.20681 0.17286 =
0.23107 -0.04667 0.13268 -0.08119
F6B 4 0.329193 0.030320 0.366110 -41.00000 0.18394 0.27310 =
0.14981 0.10289 -0.03023 -0.08724
F7B 4 0.714266 0.398762 0.167269 -21.00000 0.08101 0.29133 =
0.13882 0.08558 -0.02268 -0.07519
F8B 4 0.670705 0.485992 0.113173 -21.00000 0.12049 0.10697 =
0.20649 0.01314 0.04943 -0.04814
F9B 4 0.699754 0.388501 0.067494 -21.00000 0.09360 0.20664 =
0.14057 -0.04715 0.03253 -0.04734
F10B 4 0.375583 0.446562 0.090644 -51.00000 0.10404 0.15550 =
0.19026 -0.02410 -0.03610 0.05698
F11B 4 0.376964 0.352160 0.042059 -51.00000 0.11789 0.12629 =
0.10389 0.02766 -0.06231 -0.01753
F12B 4 0.436848 0.430634 -0.004232 -51.00000 0.13424 0.20564 =
0.16263 0.12610 -0.00679 -0.00777
HKLF 4
REM 2018gjt2003z.res in C2/c
REM R1 = 0.0548 for 5469 Fo > 4sig(Fo) and 0.0597 for all 6335 data
REM 555 parameters refined using 192 restraints
END
WGHT 0.1081 3.8353
REM Highest difference peak 0.973, deepest hole -0.436, 1-sigma level 0.057
Q1 1 0.5136 0.3072 -0.2970 11.00000 0.05 0.97
Q2 1 0.4225 0.2189 -0.2726 11.00000 0.05 0.96
Q3 1 0.5392 0.1235 -0.2517 11.00000 0.05 0.32
Q4 1 0.4229 0.3061 -0.2602 11.00000 0.05 0.31
Q5 1 0.4526 0.2587 -0.2173 11.00000 0.05 0.30
Q6 1 0.5000 0.2368 -0.2500 10.50000 0.05 0.30
Q7 1 0.4011 0.4750 0.0837 11.00000 0.05 0.26
Q8 1 0.2904 0.1634 -0.0939 11.00000 0.05 0.25
Q9 1 0.5571 0.3108 -0.2046 11.00000 0.05 0.24
Q10 1 0.5000 0.3852 -0.2500 10.50000 0.05 0.23
Q11 1 0.4004 -0.0053 0.0821 11.00000 0.05 0.23
Q12 1 0.6149 0.2197 -0.1548 11.00000 0.05 0.22
Q13 1 0.7201 0.3091 0.1344 11.00000 0.05 0.22
Q14 1 0.6100 0.1960 -0.1459 11.00000 0.05 0.22
Q15 1 0.4011 0.0948 0.0437 11.00000 0.05 0.22
Q16 1 0.2824 0.0783 0.0777 11.00000 0.05 0.22
Q17 1 0.4351 0.4161 -0.2645 11.00000 0.05 0.21
Q18 1 0.5814 0.3802 0.1054 11.00000 0.05 0.21
Q19 1 0.4696 0.3892 0.0807 11.00000 0.05 0.21
Q20 1 0.4163 0.2154 -0.2006 11.00000 0.05 0.20
;
_shelx_res_checksum 50868
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;
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0 0 -2 1850.27 76.99
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0 0 2 1814.65 76.98
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0 0 -3 0.08 0.16
0 0 -3 0.41 0.20
0 0 -4 137.07 5.86
0 0 -4 131.90 5.82
0 0 4 135.72 5.85
0 0 4 130.89 5.82
0 0 -5 3.09 0.34
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0 0 6 99.14 4.35
0 0 -6 90.05 4.29
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0 -2 -1 136.50 6.00
0 -2 -1 138.59 5.95
0 -2 1 145.60 5.95
0 -2 1 132.64 5.99
0 -2 2 700.97 29.87
0 -2 2 710.96 29.85
0 -2 -2 685.57 29.85
0 -2 -2 719.32 29.89
0 -2 -3 3220.68 138.84
0 2 3 3191.75 138.88
0 -2 3 3272.96 138.84
0 -2 3 3291.79 138.87
0 -2 -3 3428.79 138.89
0 -2 4 155.38 6.57
0 -2 4 160.39 6.61
0 -2 -4 145.97 6.60
0 -2 -4 151.43 6.62
0 -2 -4 144.55 6.57
0 -2 -5 568.67 24.38
0 -2 5 585.30 24.33
0 -2 -5 572.17 24.36
0 -2 5 582.70 24.35
0 -2 -5 542.18 24.32
0 -2 6 61.42 2.95
0 -2 -6 64.20 3.00
0 -2 -6 63.74 2.93
0 -2 -6 63.60 2.98
0 -2 6 63.73 2.94
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0 -2 -7 30.10 1.53
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0 -2 -7 27.03 1.56
0 -2 -7 29.45 1.60
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0 -2 8 620.53 25.39
0 -2 8 634.84 25.36
0 -2 -8 577.59 25.41
0 2 -8 580.48 25.33
0 -2 -8 544.74 25.31
0 2 -9 403.72 17.26
0 -2 -9 389.49 17.27
0 -2 -9 409.80 17.59
0 -2 -9 387.06 17.51
0 2 -9 404.68 17.29
0 -2 9 445.44 17.60
0 -2 -9 391.07 17.29
0 2 -9 438.07 17.64
0 2 -9 402.32 17.52
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0 -2 -10 70.40 3.12
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20 -6 -5 2.06 0.37
20 -6 -5 1.44 0.30
20 6 -4 1.84 0.31
20 -6 -4 1.35 0.30
20 -6 -4 1.82 0.38
20 -6 -4 1.89 0.35
20 6 -3 11.04 0.70
20 -6 -3 10.12 0.69
20 -6 -3 12.69 0.78
20 -6 -3 11.23 0.76
20 6 -2 1.36 0.30
20 -6 -2 0.89 0.28
20 -6 -2 1.14 0.36
20 -6 -2 0.97 0.36
-20 6 2 0.90 0.37
20 6 -1 13.38 0.82
20 -6 -1 13.28 0.82
-20 6 1 13.94 0.89
20 6 0 0.06 0.26
20 -6 0 0.56 0.27
20 -6 0 -0.15 0.34
-20 6 0 0.27 0.31
20 6 1 2.30 0.33
20 -6 1 1.87 0.32
20 -6 1 3.01 0.42
-20 6 -1 1.75 0.36
20 -6 2 0.54 0.26
20 6 2 1.02 0.27
20 -6 2 1.11 0.27
20 -6 2 0.82 0.35
20 -6 2 1.29 0.29
-20 6 -2 0.93 0.31
20 -6 3 0.46 0.27
20 6 3 0.31 0.24
20 -6 3 0.55 0.24
20 -6 3 0.40 0.32
20 -6 3 0.59 0.27
-20 6 -3 0.56 0.27
20 -6 4 0.08 0.25
20 6 4 0.47 0.22
20 -6 4 -0.07 0.22
20 -6 4 -0.04 0.28
20 -6 4 0.05 0.27
-20 6 -4 0.09 0.23
20 -6 5 2.74 0.36
20 6 5 2.97 0.33
20 -6 5 2.29 0.31
20 -6 5 3.24 0.44
20 -6 5 3.98 0.42
20 -6 5 2.96 0.38
-20 6 -5 1.89 0.30
20 -6 6 0.07 0.25
20 -6 6 0.20 0.28
20 -6 6 -0.11 0.26
-20 6 -6 -0.09 0.24
20 -6 7 0.71 0.26
20 -6 7 0.71 0.26
20 -6 7 0.83 0.29
-20 -6 -7 0.90 0.25
-20 6 -7 0.99 0.24
-20 -6 -8 0.11 0.20
-20 6 -8 0.14 0.19
20 -6 8 0.27 0.23
20 -6 8 0.09 0.24
20 -6 8 0.47 0.24
20 -6 9 0.54 0.22
20 -6 9 0.92 0.28
20 -6 9 0.31 0.22
20 -6 9 0.33 0.22
20 -6 10 -0.05 0.22
20 -6 10 0.13 0.18
20 -8 -9 0.71 0.23
20 -8 -8 1.90 0.29
20 -8 -7 0.32 0.24
20 -8 -6 2.24 0.32
20 -8 -6 1.34 0.25
-20 8 6 1.46 0.34
20 -8 -5 0.69 0.29
20 -8 -5 0.69 0.26
-20 8 5 0.58 0.30
20 -8 -4 0.52 0.28
20 -8 -4 0.49 0.27
-20 8 4 0.10 0.29
20 -8 -3 4.19 0.44
20 -8 -3 3.48 0.43
-20 8 3 3.49 0.45
20 -8 -2 0.15 0.27
20 -8 -2 0.36 0.31
-20 8 2 -0.10 0.31
20 -8 -1 2.52 0.40
20 -8 -1 2.64 0.38
-20 8 1 2.79 0.40
20 -8 0 0.51 0.28
-20 8 0 0.37 0.30
20 -8 1 0.24 0.27
-20 8 -1 0.13 0.27
20 -8 2 0.71 0.25
20 -8 2 1.11 0.31
20 -8 2 0.58 0.25
-20 8 -2 0.69 0.28
20 -8 3 1.09 0.27
20 -8 3 1.72 0.32
20 -8 3 0.77 0.27
-20 8 -3 1.07 0.29
20 -8 4 0.49 0.26
20 -8 4 0.69 0.28
20 -8 4 0.80 0.27
-20 8 -4 0.52 0.25
20 -8 5 1.86 0.29
20 -8 5 2.24 0.31
20 -8 5 1.44 0.30
-20 8 -5 1.43 0.26
20 -8 6 -0.11 0.23
20 -8 6 0.22 0.29
20 -8 6 -0.05 0.21
20 -8 6 0.19 0.23
20 -8 7 0.02 0.20
20 -8 7 0.18 0.24
20 -8 7 0.08 0.18
20 -8 7 0.08 0.21
20 -8 8 -0.11 0.23
-20 10 6 0.35 0.21
20 -10 -5 0.15 0.18
-20 10 5 -0.19 0.21
20 -10 -4 0.02 0.21
20 -10 -4 -0.02 0.18
-20 10 4 0.20 0.23
20 -10 -3 0.10 0.22
20 -10 -3 -0.03 0.20
-20 10 3 0.16 0.24
20 -10 -2 0.58 0.27
20 -10 -2 0.98 0.24
-20 10 2 0.96 0.27
20 -10 -1 0.25 0.21
-20 10 1 0.04 0.24
20 -10 0 0.13 0.19
-20 10 0 -0.09 0.25
20 -10 1 -0.16 0.20
-20 10 -1 -0.01 0.24
20 -10 2 0.58 0.19
-20 10 -2 0.59 0.25
-20 10 -3 0.20 0.21
20 -10 5 0.82 0.25
21 -1 -11 0.95 0.22
21 -1 -10 0.15 0.22
21 -1 -9 3.51 0.37
21 -1 -9 3.58 0.32
21 -1 -8 0.29 0.27
21 -1 -8 0.39 0.21
21 -1 -7 2.16 0.35
21 1 -7 1.22 0.32
21 -1 -7 1.89 0.30
21 1 -7 1.08 0.24
21 -1 -6 -0.05 0.29
21 1 -6 -0.14 0.29
21 -1 -6 -0.12 0.25
21 1 -6 -0.21 0.21
21 -1 -5 0.65 0.30
21 1 -5 0.56 0.30
21 -1 -5 0.33 0.27
21 1 -5 0.78 0.24
21 1 -4 0.98 0.33
21 -1 -4 0.97 0.31
21 -1 -4 0.77 0.30
21 1 -4 0.78 0.26
21 1 -3 0.03 0.31
21 -1 -3 -0.21 0.31
21 -1 -3 -0.16 0.29
21 1 -3 -0.32 0.27
21 1 -2 2.70 0.40
21 -1 -2 1.35 0.36
21 -1 -2 2.05 0.37
21 1 -2 2.19 0.33
21 1 -1 0.14 0.32
21 -1 -1 0.29 0.31
21 -1 -1 0.07 0.29
21 1 -1 -0.03 0.25
21 1 0 3.51 0.43
21 -1 0 3.22 0.44
21 -1 0 3.74 0.44
21 1 0 3.80 0.42
21 1 1 0.46 0.32
21 -1 1 0.28 0.31
21 -1 1 0.30 0.30
21 -1 1 0.69 0.25
21 1 1 0.40 0.28
21 1 2 0.32 0.30
21 -1 2 0.56 0.32
21 -1 2 0.20 0.26
21 -1 2 0.04 0.30
21 1 2 0.46 0.28
21 1 3 8.04 0.62
21 -1 3 8.86 0.63
21 -1 3 8.97 0.65
21 1 3 8.49 0.60
21 -1 3 7.59 0.59
21 1 4 -0.08 0.31
21 -1 4 0.15 0.29
21 -1 4 0.15 0.27
21 -1 4 0.08 0.29
21 1 4 0.04 0.22
21 1 4 0.12 0.27
21 1 5 2.12 0.37
21 -1 5 2.15 0.36
21 -1 5 2.72 0.37
21 1 5 2.10 0.32
21 -1 5 2.53 0.39
21 1 5 2.52 0.35
21 1 6 -0.17 0.26
21 -1 6 -0.22 0.27
21 -1 6 -0.19 0.27
21 -1 6 -0.01 0.26
21 1 6 0.29 0.24
21 -1 7 0.12 0.25
21 -1 7 0.01 0.25
21 1 7 0.06 0.22
21 -1 8 0.20 0.24
21 -1 8 0.42 0.24
21 1 8 0.86 0.22
-21 -1 -8 0.38 0.29
21 -1 9 0.10 0.20
21 1 9 -0.09 0.18
-21 -1 -9 0.21 0.25
-21 -1 -10 0.30 0.22
21 -1 10 0.34 0.19
21 -3 -10 0.92 0.21
21 3 -10 0.73 0.21
21 -3 -10 0.70 0.19
21 -3 -9 1.78 0.28
21 3 -9 2.10 0.28
21 -3 -9 2.05 0.29
21 -3 -8 0.36 0.24
21 3 -8 0.29 0.24
21 -3 -8 0.15 0.24
21 -3 -7 -0.19 0.25
21 3 -7 0.56 0.26
21 -3 -7 0.25 0.26
21 -3 -6 0.48 0.27
21 3 -6 0.05 0.26
21 -3 -6 0.29 0.29
21 3 -5 0.33 0.28
21 -3 -5 0.48 0.28
21 -3 -5 0.27 0.28
21 3 -4 2.66 0.38
21 -3 -4 2.95 0.38
21 -3 -4 3.22 0.41
21 3 -3 2.14 0.37
21 -3 -3 1.79 0.35
21 -3 -3 2.51 0.40
21 3 -2 5.48 0.49
21 -3 -2 5.13 0.48
21 -3 -2 5.50 0.51
21 -3 -2 3.96 0.40
21 3 -1 9.54 0.62
21 -3 -1 8.95 0.60
21 -3 -1 8.69 0.63
21 3 -1 7.45 0.50
21 -3 -1 7.30 0.54
21 3 0 3.30 0.42
21 -3 0 3.86 0.43
21 3 0 3.47 0.33
21 -3 0 3.91 0.45
21 -3 0 3.10 0.39
-21 3 0 2.43 0.34
21 3 1 2.06 0.36
21 -3 1 1.77 0.36
21 -3 1 2.12 0.39
21 -3 1 1.72 0.34
21 3 1 1.75 0.27
21 3 2 -0.34 0.28
21 -3 2 0.52 0.30
21 -3 2 0.12 0.29
21 3 2 0.17 0.21
21 3 3 1.09 0.32
21 -3 3 1.27 0.32
21 -3 3 1.38 0.34
21 3 3 1.37 0.25
21 3 4 -0.38 0.28
21 -3 4 -0.20 0.27
21 -3 4 0.01 0.29
21 3 4 -0.19 0.21
21 3 5 5.19 0.43
21 -3 5 4.35 0.43
21 3 5 4.08 0.36
21 -3 5 4.20 0.46
21 3 6 0.35 0.25
21 -3 6 0.36 0.25
21 -3 6 -0.04 0.27
21 3 6 0.03 0.18
21 -3 7 0.66 0.28
21 3 7 0.71 0.19
21 -3 8 0.13 0.23
-21 -3 -8 0.24 0.26
-21 3 -8 -0.01 0.23
-21 -3 -9 0.13 0.22
-21 3 -9 0.12 0.21
21 -3 9 -0.09 0.22
21 -3 9 0.35 0.21
21 -3 10 2.06 0.25
21 -5 -9 0.16 0.20
21 5 -8 0.06 0.17
21 -5 -8 -0.07 0.16
21 -5 -8 -0.01 0.23
21 5 -7 0.60 0.21
21 -5 -7 0.18 0.18
21 5 -6 0.75 0.23
21 -5 -6 0.42 0.22
21 5 -5 0.01 0.22
21 -5 -5 -0.11 0.21
21 5 -4 2.44 0.32
21 -5 -4 2.03 0.31
21 5 -3 1.05 0.29
21 -5 -3 0.53 0.26
-21 5 3 0.60 0.30
21 5 -2 7.70 0.52
21 -5 -2 5.31 0.48
21 -5 -2 6.97 0.57
-21 5 2 5.37 0.51
21 5 -1 5.11 0.44
21 -5 -1 4.58 0.42
21 -5 -1 5.18 0.50
21 5 0 2.56 0.35
21 -5 0 2.39 0.33
21 -5 0 3.18 0.41
-21 5 0 2.07 0.34
21 5 1 1.76 0.29
21 -5 1 1.22 0.28
21 -5 1 1.77 0.36
-21 5 -1 1.61 0.29
21 5 2 -0.21 0.24
21 -5 2 0.01 0.23
21 -5 2 0.01 0.28
21 -5 2 0.26 0.29
-21 5 -2 0.01 0.21
21 5 3 0.16 0.22
21 -5 3 0.18 0.22
21 -5 3 0.03 0.29
21 -5 3 -0.05 0.28
21 5 4 0.05 0.20
21 -5 4 0.14 0.20
21 -5 4 0.14 0.28
21 -5 4 -0.09 0.26
21 5 5 0.75 0.22
21 -5 5 0.82 0.32
21 -5 5 1.13 0.30
21 -5 6 0.51 0.27
21 -5 6 -0.14 0.24
-21 -5 -6 0.05 0.23
-21 5 -6 -0.04 0.21
21 -5 7 0.59 0.27
21 -5 7 1.16 0.26
-21 -5 -7 0.55 0.22
-21 5 -7 0.50 0.23
21 -5 8 0.19 0.21
21 -5 8 0.30 0.21
21 -5 9 0.12 0.17
21 -7 -7 0.16 0.21
-21 7 7 0.06 0.21
21 -7 -6 0.07 0.22
-21 7 6 -0.16 0.24
21 -7 -5 0.32 0.25
-21 7 5 0.31 0.25
21 -7 -4 0.29 0.26
-21 7 4 0.26 0.24
21 -7 -3 0.07 0.26
-21 7 3 0.17 0.25
21 -7 -2 4.33 0.40
-21 7 2 3.55 0.40
21 7 -1 0.72 0.19
21 -7 -1 1.30 0.31
-21 7 1 0.49 0.28
21 -7 0 3.41 0.38
-21 7 0 2.80 0.35
21 7 1 1.49 0.22
21 -7 1 2.19 0.34
-21 7 -1 1.62 0.29
21 -7 2 -0.03 0.24
-21 7 -2 0.41 0.21
21 -7 3 1.02 0.29
21 -7 3 1.01 0.27
21 -7 4 0.09 0.26
21 -7 4 0.34 0.22
21 -7 5 1.05 0.28
21 -7 5 1.23 0.26
21 -7 6 -0.15 0.23
21 -7 6 -0.08 0.19
21 -9 -3 -0.05 0.18
-21 9 3 0.49 0.21
21 -9 -2 0.50 0.20
-21 9 2 0.15 0.21
21 -9 -1 0.06 0.18
-21 9 1 0.20 0.21
21 -9 0 -0.12 0.18
-21 9 0 -0.09 0.20
21 -9 1 0.78 0.21
21 -9 3 0.49 0.21
22 0 -9 -0.10 0.19
22 0 -8 9.37 0.58
22 0 -7 -0.08 0.22
22 0 -6 1.63 0.28
22 0 -5 0.05 0.24
22 0 -5 0.05 0.19
22 0 -4 0.07 0.26
22 0 -4 0.16 0.20
22 0 -3 0.08 0.25
22 0 -3 0.09 0.21
22 0 -2 5.88 0.49
22 0 -2 5.40 0.45
22 0 -1 0.24 0.26
22 0 -1 0.03 0.22
22 0 0 10.33 0.65
22 0 0 8.66 0.60
22 0 1 0.11 0.27
22 0 1 0.18 0.22
22 0 2 0.24 0.26
22 0 2 0.20 0.23
22 0 3 0.37 0.26
22 0 3 0.18 0.24
22 0 4 4.77 0.44
22 0 4 5.01 0.43
22 0 5 0.22 0.24
22 0 5 0.05 0.20
22 0 6 2.62 0.30
22 0 7 -0.02 0.17
-22 0 -7 -0.03 0.23
-22 0 -8 0.07 0.21
22 2 -8 2.95 0.30
22 -2 -8 2.75 0.30
22 2 -7 -0.06 0.22
22 -2 -7 0.36 0.21
22 -2 -7 -0.04 0.18
22 -2 -6 0.97 0.26
22 -2 -6 0.84 0.23
22 -2 -5 -0.04 0.22
22 -2 -5 0.10 0.21
22 -2 -4 -0.03 0.23
22 -2 -4 0.02 0.22
-22 2 4 -0.05 0.18
22 -2 -3 -0.04 0.25
22 -2 -3 0.06 0.23
22 -2 -2 0.43 0.27
22 -2 -2 1.04 0.29
22 -2 -1 0.14 0.26
22 -2 -1 -0.33 0.27
22 2 -1 0.02 0.17
22 -2 0 3.03 0.38
22 -2 0 3.51 0.38
22 2 0 2.58 0.29
22 -2 1 0.18 0.26
22 -2 1 0.39 0.27
22 2 1 0.03 0.18
22 -2 2 0.14 0.25
22 -2 2 0.15 0.19
22 -2 2 0.31 0.26
22 2 2 0.23 0.18
22 -2 3 0.38 0.25
22 -2 3 0.23 0.20
22 -2 3 0.69 0.26
22 2 3 0.23 0.18
22 -2 4 6.14 0.45
22 -2 4 6.90 0.47
22 2 4 4.52 0.37
22 -2 4 4.52 0.40
22 -2 5 -0.05 0.21
22 -2 5 0.10 0.20
22 -2 5 -0.18 0.24
22 -2 6 1.07 0.25
22 -2 7 0.16 0.19
-22 -2 -7 -0.24 0.22
-22 2 -7 0.14 0.22
22 -4 -7 0.20 0.18
22 4 -6 0.08 0.19
22 -4 -6 0.09 0.18
22 -4 -6 0.16 0.20
22 4 -5 0.15 0.20
22 -4 -5 0.09 0.19
22 -4 -5 0.27 0.23
-22 4 5 0.25 0.20
22 4 -4 -0.06 0.22
22 -4 -4 0.09 0.20
22 -4 -4 -0.14 0.24
-22 4 4 0.26 0.21
22 4 -3 4.04 0.36
22 -4 -3 3.32 0.34
22 -4 -3 4.49 0.40
22 4 -2 0.07 0.22
22 -4 -2 0.01 0.21
22 -4 -2 0.34 0.27
-22 4 2 -0.05 0.20
22 4 -1 7.59 0.52
22 -4 -1 7.04 0.51
22 4 0 0.82 0.25
22 -4 0 0.87 0.26
22 4 1 1.42 0.27
22 -4 1 1.21 0.25
22 -4 1 1.16 0.25
22 4 2 -0.13 0.22
22 -4 2 -0.08 0.19
22 -4 2 0.21 0.22
22 4 3 1.26 0.26
22 -4 3 1.21 0.24
22 -4 3 1.66 0.27
22 4 4 2.65 0.29
22 -4 4 2.57 0.28
22 -4 4 2.42 0.31
22 -4 5 0.12 0.20
22 -4 5 0.11 0.21
22 -4 6 0.47 0.21
22 -6 -4 0.09 0.21
-22 6 4 0.10 0.19
22 -6 -3 6.23 0.45
-22 6 3 4.77 0.40
22 -6 -2 0.16 0.22
-22 6 2 0.10 0.20
22 -6 -1 9.69 0.61
22 -6 0 0.08 0.24
22 -6 1 1.75 0.29
22 -6 2 0.62 0.24
22 -6 3 0.70 0.23
22 -6 4 0.36 0.19
23 -1 -5 1.77 0.25
23 -1 -4 0.08 0.19
23 -1 -3 0.91 0.24
23 -1 -2 0.64 0.22
23 -1 -1 0.17 0.22
23 -1 -1 0.03 0.17
23 -1 0 1.93 0.28
23 -1 0 1.82 0.25
23 -1 1 1.56 0.26
23 -1 1 1.18 0.23
23 -1 2 0.06 0.19
23 -1 2 0.10 0.18
23 -1 3 0.57 0.21
23 -1 4 0.01 0.17
23 3 -3 1.21 0.21
23 3 -2 2.00 0.27
23 -3 -2 2.17 0.26
23 -3 -2 2.26 0.28
23 3 -1 0.62 0.21
23 -3 -1 0.69 0.20
23 -3 -1 0.71 0.22
23 3 0 6.96 0.46
23 -3 0 6.62 0.46
23 -3 0 7.45 0.49
23 3 1 0.15 0.18
23 -3 1 0.34 0.17
23 -3 1 0.09 0.19
23 3 2 1.15 0.21
23 -3 2 1.00 0.23
0 0 0 0.00 0.00
TITL 2018gjt2003z in C2/c
REM C2/c (#15 in standard setting)
CELL 1.54178 19.289324 17.282753 20.262200 90.0000 91.1491 90.0000
ZERR 4.00 0.000158 0.000143 0.000142 0.0000 0.0007 0.0000
LATT 7
SYMM -x, y,-z+1/2
SFAC C H B F P Rh
UNIT 256.00 264.00 16.00 96.00 8.00 4.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 56665
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.365
_oxdiff_exptl_absorpt_empirical_full_min 0.603
data_1-C6H12
# start Validation Reply Form
_vrf_PLAT088_1-C6H12
;
PROBLEM: Poor Data / Parameter Ratio .................... 7.88 Note
RESPONSE: The single-crystal to single-crystal transformation
caused a loss in data quality. Because of this, the data/parameter ratio is
acceptable.
;
_vrf_PLAT971_1-C6H12
;
PROBLEM: Check Calcd Resid. Dens. 1.00A From Rh1 3.39 eA-3
RESPONSE: The origin of this residual electron density relates to a positional
disorder affecting the Rh metal centre. This is too small contribution
to be satisfactorily modelled. As such it was deemed better to retain this
electron density with a low R-factor.
;
_vrf_PLAT972_1-C6H12
;
PROBLEM: Check Calcd Resid. Dens. 0.91A From Rh1 -2.75 eA-3
RESPONSE: The origin of this residual electron density relates to a positional
disorder affecting the Rh metal centre. This is too small contribution
to be satisfactorily modelled. As such it was deemed better to retain this
electron density with a low R-factor.
;
# end Validation Reply Form
_audit_creation_date 2019-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number '2018/1'
_audit_contact_author_address ?
_audit_contact_author_email ?
_audit_contact_author_name ''
_audit_contact_author_phone ?
_publ_contact_author_id_orcid ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
(2009), J. Appl. Cryst. 42, 339-341.
Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C32 H60 P2 Rh, C32 H12 B F24'
_chemical_formula_sum 'C64 H72 B F24 P2 Rh'
_chemical_formula_weight 1472.87
_chemical_melting_point ?
_chemical_oxdiff_formula 'C64 H72 Rh1 P2 B1 F24'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Rh' 'Rh' 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system 'monoclinic'
_space_group_IT_number 15
_space_group_name_H-M_alt 'C 1 2/c 1'
_space_group_name_Hall '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a 19.1736(8)
_cell_length_b 17.6512(8)
_cell_length_c 19.7601(12)
_cell_angle_alpha 90
_cell_angle_beta 91.086(5)
_cell_angle_gamma 90
_cell_volume 6686.3(6)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 13799
_cell_measurement_temperature 150.00(10)
_cell_measurement_theta_max 75.8580
_cell_measurement_theta_min 4.0050
_shelx_estimated_absorpt_T_max 0.544
_shelx_estimated_absorpt_T_min 0.516
_exptl_absorpt_coefficient_mu 3.461
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.60737
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour red
_exptl_crystal_colour_primary red
_exptl_crystal_density_diffrn 1.463
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 3008
_exptl_crystal_size_max 0.22
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.2
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0563
_diffrn_reflns_av_unetI/netI 0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -22
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 36704
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 70.074
_diffrn_reflns_theta_min 4.050
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 150.00(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
--------------------------------------------------------------------------
1 \w -68.00 28.00 1.00 2.50 -- -41.40 57.00-180.00 96
2 \w -93.00 -12.00 1.00 2.50 -- -41.40 125.00-180.00 81
3 \w -107.00 -19.00 1.00 2.50 -- -41.40 -37.00-120.00 88
4 \w -43.00 -13.00 1.00 2.50 -- -41.40 37.00 30.00 30
5 \w -65.00 -33.00 1.00 2.50 -- -41.40 77.00 30.00 32
6 \w -111.00 -18.00 1.00 2.50 -- -41.40 -57.00 30.00 93
7 \w 48.00 74.00 1.00 20.00 -- 111.00 -77.00 150.00 26
8 \w 84.00 109.00 1.00 20.00 -- 111.00 -94.00 0.00 25
9 \w 91.00 121.00 1.00 20.00 -- 111.00-125.00-120.00 30
10 \w 49.00 88.00 1.00 20.00 -- 111.00 -30.00 90.00 39
11 \w 49.00 76.00 1.00 20.00 -- 111.00-125.00 150.00 27
12 \w 89.00 116.00 1.00 20.00 -- 111.00-125.00 150.00 27
13 \w 44.00 89.00 1.00 20.00 -- 111.00 -30.00-180.00 45
14 \w 102.00 141.00 1.00 20.00 -- 111.00 -77.00 150.00 39
15 \w 38.00 109.00 1.00 20.00 -- 111.00 -94.00 -60.00 71
16 \w 37.00 79.00 1.00 20.00 -- 111.00 -94.00 0.00 42
17 \w 86.00 156.00 1.00 20.00 -- 111.00 -15.00 60.00 70
18 \w 90.00 117.00 1.00 20.00 -- 111.00 45.00 -60.00 27
19 \w 87.00 119.00 1.00 20.00 -- 111.00-125.00-180.00 32
20 \w 95.00 121.00 1.00 20.00 -- 111.00-125.00 -60.00 26
21 \w 100.00 177.00 1.00 20.00 -- 111.00 30.00 90.00 77
22 \w 35.00 95.00 1.00 20.00 -- 111.00 -94.00 150.00 60
23 \w 32.00 69.00 1.00 20.00 -- 111.00 -15.00 60.00 37
24 \w 32.00 73.00 1.00 20.00 -- 111.00 -94.00 30.00 41
25 \w 72.00 99.00 1.00 20.00 -- 111.00 -45.00 150.00 27
26 \w 130.00 160.00 1.00 20.00 -- 111.00 125.00 90.00 30
27 \w 30.00 72.00 1.00 20.00 -- 111.00 -94.00-120.00 42
28 \w 42.00 69.00 1.00 20.00 -- 111.00-125.00 60.00 27
29 \w 95.00 121.00 1.00 20.00 -- 111.00-125.00 60.00 26
30 \w 31.00 82.00 1.00 20.00 -- 111.00 -94.00 120.00 51
31 \w 89.00 142.00 1.00 20.00 -- 111.00 -77.00 -60.00 53
32 \w 99.00 124.00 1.00 20.00 -- 111.00 -77.00-180.00 25
33 \w 42.00 88.00 1.00 20.00 -- 111.00 -77.00-180.00 46
34 \w 84.00 109.00 1.00 20.00 -- 111.00 -94.00-120.00 25
35 \w 38.00 79.00 1.00 20.00 -- 111.00 -77.00 -60.00 41
36 \w 141.00 170.00 1.00 20.00 -- 111.00 45.00 -60.00 29
37 \w 84.00 131.00 1.00 20.00 -- 111.00 77.00 30.00 47
38 \w 42.00 99.00 1.00 20.00 -- 111.00 -45.00 30.00 57
39 \w 87.00 176.00 1.00 20.00 -- 111.00 45.00 30.00 89
40 \w 57.00 121.00 1.00 20.00 -- 111.00-125.00 120.00 64
41 \w 49.00 74.00 1.00 20.00 -- 111.00-125.00-120.00 25
42 \w 31.00 156.00 1.00 20.00 -- 111.00 -15.00-150.00 125
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.0172987000
_diffrn_orient_matrix_UB_12 -0.0123451000
_diffrn_orient_matrix_UB_13 -0.0747571000
_diffrn_orient_matrix_UB_21 0.0620402000
_diffrn_orient_matrix_UB_22 -0.0505173000
_diffrn_orient_matrix_UB_23 0.0219673000
_diffrn_orient_matrix_UB_31 -0.0481481000
_diffrn_orient_matrix_UB_32 -0.0702567000
_diffrn_orient_matrix_UB_33 -0.0010757000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 5800
_reflns_number_total 6351
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 74.33
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection 'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'XT (Sheldrick, 2015)'
_refine_diff_density_max 3.452
_refine_diff_density_min -2.311
_refine_diff_density_rms 0.107
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.082
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 806
_refine_ls_number_reflns 6351
_refine_ls_number_restraints 2524
_refine_ls_R_factor_all 0.1082
_refine_ls_R_factor_gt 0.1031
_refine_ls_restrained_S_all 0.937
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+116.9952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2120
_refine_ls_wR_factor_ref 0.2141
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
2. Restrained distances
C6-C1 \\sim C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C6
with sigma of 0.02
C6-C4 \\sim C2-C4 \\sim C1-C5 \\sim C1-C3 \\sim C3-C5 \\sim C6-C2
with sigma of 0.04
C10-C11 \\sim C11-C12 \\sim C12-C13 \\sim C13-C8 \\sim C8-C9 \\sim C9-C10
with sigma of 0.02
C10-C8 \\sim C12-C8 \\sim C11-C9 \\sim C11-C13 \\sim C13-C9 \\sim C10-C12
with sigma of 0.04
C12A-C11A \\sim C11A-C10A \\sim C10A-C9A \\sim C9A-C8A \\sim C8A-C13A \\sim
C13A-C12A
with sigma of 0.02
C12A-C8A \\sim C10A-C8A \\sim C11A-C13A \\sim C11A-C9A \\sim C9A-C13A \\sim
C12A-C10A
with sigma of 0.04
C19A-C14A \\sim C14A-C15A \\sim C15A-C16A \\sim C16A-C17A \\sim C17A-C18A
\\sim C18A-C19A
with sigma of 0.02
C19A-C17A \\sim C15A-C17A \\sim C14A-C18A \\sim C14A-C16A \\sim C16A-C18A
\\sim C19A-C15A
with sigma of 0.04
C19-C14 \\sim C14-C15 \\sim C15-C16 \\sim C16-C17 \\sim C17-C18 \\sim C18-C19
with sigma of 0.02
C19-C17 \\sim C15-C17 \\sim C14-C18 \\sim C14-C16 \\sim C16-C18 \\sim C19-C15
with sigma of 0.04
C28-B1 \\sim C28A-B1 \\sim C20A-B1 \\sim C20-B1
with sigma of 0.02
C33A-C28A \\sim C33-C28 \\sim C33A-C32A \\sim C33-C32 \\sim C29-C28 \\sim
C29A-C28A \\sim C30A-C29A ~
C30-C29 \\sim C31-C30 \\sim C31A-C30A \\sim C32-C31 \\sim C32A-C31A \\sim
C23A-C22A \\sim C23-C22 ~
C24-C23 \\sim C24A-C23A \\sim C25-C24 \\sim C25A-C24A \\sim C25-C20 \\sim
C25A-C20A \\sim C21-C20 ~
C21A-C20A \\sim C22A-C21A \\sim C22-C21
with sigma of 0.02
C34-C30 \\sim C35A-C32A \\sim C35-C32 \\sim C34A-C30A \\sim C27A-C24A \\sim
C27-C24 \\sim C26-C22 ~
C26A-C22A
with sigma of 0.02
C34-F8 \\sim C34-F9 \\sim C34-F7 \\sim C34A-F8A \\sim C34A-F9A \\sim C34A-F7A
\\sim C35-F12 \\sim C35-F11
\\sim C35-F10 \\sim C35A-F11A \\sim C35A-F12A \\sim C35A-F10A \\sim C26-F2
\\sim C26-F1 \\sim C26-F3 \\sim C27-
F5 \\sim C27-F4 \\sim C27-F6 \\sim C27-F5 \\sim C27-F4 \\sim C27-F6 \\sim
C26A-F1A \\sim C26A-F3A \\sim C26A-
F2A \\sim C27A-F4A \\sim C27A-F6A \\sim C27A-F5A
with sigma of 0.02
F8-F9 \\sim F8-F7 \\sim F9-F7 \\sim F7A-F8A \\sim F9A-F8A \\sim F7A-F9A \\sim
F11-F12 \\sim F11-F10 \\sim F12-
F10 \\sim F11A-F12A \\sim F11A-F10A \\sim F12A-F10A \\sim F2-F1 \\sim F2-F3
\\sim F1-F3 \\sim F5-F4 \\sim F5-
F6 \\sim F4-F6 \\sim F1A-F3A \\sim F1A-F2A \\sim F3A-F2A \\sim F4A-F6A \\sim
F4A-F5A \\sim F6A-F5A
with sigma of 0.04
C22A-F1A \\sim C22A-F3A \\sim C22A-F2A \\sim C24A-F4A \\sim C24A-F6A \\sim
C24A-F5A \\sim C22-F1 ~
C22-F3 \\sim C22-F2 \\sim C24-F4 \\sim C24-F6 \\sim C24-F5 \\sim C30-F7 \\sim
C30-F8 \\sim C30-F9 \\sim C32-
F10 \\sim C32-F11 \\sim C32-F12 \\sim C30A-F7A \\sim C30A-F8A \\sim C30A-F9A
\\sim C32A-F10A \\sim C32A-
F11A \\sim C32A-F12A
with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C6 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
P1 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C8 \\sim C9: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
P1 \\sim C12A \\sim C11A \\sim C10A \\sim C9A \\sim C8A \\sim C13A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
P1 \\sim C19A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
P1 \\sim C19 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
B1 \\sim C28A \\sim C33A \\sim C29A \\sim C32A \\sim C30A \\sim C35A \\sim C31A
\\sim C34A \\sim F11A \\sim F12A \\sim F10A \\sim F8A \\sim F9A \\sim F7A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
B1 \\sim C25 \\sim F2 \\sim C26 \\sim F1 \\sim C22 \\sim F3 \\sim C21 \\sim C23
\\sim C20 \\sim C24 \\sim C27 \\sim F5 \\sim F4 \\sim F6: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
B1 \\sim F2A \\sim C26A \\sim F1A \\sim C22A \\sim C21A \\sim C20A \\sim C25A
\\sim C24A \\sim C23A \\sim C27A \\sim F5A \\sim F4A \\sim F6A \\sim F3A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
B1 \\sim C28 \\sim C29 \\sim C30 \\sim F8 \\sim C34 \\sim F9 \\sim F7 \\sim C31
\\sim C32 \\sim C33 \\sim C35 \\sim F12 \\sim F11 \\sim F10: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
C6, C1, C2, C3, C4, C5
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
P1, C10, C11, C12, C13, C8, C9
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
P1, C12A, C11A, C10A, C9A, C8A, C13A
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
P1, C19A, C14A, C15A, C16A, C17A, C18A
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
P1, C19, C14, C15, C16, C17, C18
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
B1, C28A, C33A, C29A, C32A, C30A, C35A, C31A, C34A, F11A, F12A, F10A, F8A,
F9A, F7A
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
B1, C25, F2, C26, F1, C22, F3, C21, C23, C20, C24, C27, F5, F4, F6
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
B1, F2A, C26A, F1A, C22A, C21A, C20A, C25A, C24A, C23A, C27A, F5A, F4A, F6A,
F3A
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
B1, C28, F8, C34, F9, C30, F7, C29, C31, C32, C33, C35, F12, F11, F10
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C10A)=
Sof(H10C)=Sof(H10D)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C8A)=Sof(H8A)=Sof(C13A)=
Sof(H13C)=Sof(H13D)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(C14A)=Sof(H14A)=
Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=
Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=1-FVAR(1)
Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=
Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9A)=
Sof(H9B)=Sof(C19)=Sof(H19C)=Sof(H19D)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15C)=
Sof(H15D)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=Sof(H17C)=Sof(H17D)=Sof(C18)=
Sof(H18C)=Sof(H18D)=FVAR(1)
Sof(C33A)=Sof(H33A)=Sof(C32A)=Sof(C30A)=Sof(C29A)=Sof(H29A)=Sof(C34A)=
Sof(F8A)=Sof(F9A)=Sof(F7A)=Sof(F11A)=Sof(F12A)=Sof(C35A)=Sof(F10A)=Sof(C28A)=
Sof(C31A)=Sof(H31A)=1-FVAR(2)
Sof(F8)=Sof(F9)=Sof(C28)=Sof(F12)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(F11)=
Sof(F10)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(F7)=Sof(C31)=Sof(H31)=Sof(C34)=
Sof(C35)=FVAR(2)
Sof(C25A)=Sof(H25A)=Sof(C24A)=Sof(C22A)=Sof(C21A)=Sof(H21A)=Sof(C26A)=
Sof(F1A)=Sof(F3A)=Sof(F2A)=Sof(F4A)=Sof(C27A)=Sof(F6A)=Sof(F5A)=Sof(C20A)=
Sof(C23A)=Sof(H23A)=1-FVAR(3)
Sof(F2)=Sof(F1)=Sof(F5)=Sof(C20)=Sof(C22)=Sof(C21)=Sof(H21)=Sof(C25)=Sof(H25)=
Sof(C23)=Sof(H23)=Sof(C24)=Sof(C26)=Sof(F4)=Sof(F3)=Sof(F6)=Sof(C27)=FVAR(3)
Fixed Sof: C6(0.5) H6A(0.5) H6B(0.5) C1(0.5) H1B(0.5) H1A(0.5) C2(0.5)
H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5)
H5A(0.5) H5B(0.5)
6.a Ternary CH refined with riding coordinates:
C8(H8), C8A(H8A), C14A(H14A), C14(H14)
6.b Secondary CH2 refined with riding coordinates:
C7(H7A,H7B), C6(H6A,H6B), C1(H1B,H1A), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
C5(H5A,H5B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
C9(H9A,H9B), C12A(H12C,H12D), C11A(H11C,H11D), C10A(H10C,H10D), C9A(H9AA,H9AB),
C13A(H13C,H13D), C19A(H19A,H19B), C15A(H15A,H15B), C16A(H16A,H16B), C17A(H17A,
H17B), C18A(H18A,H18B), C19(H19C,H19D), C15(H15C,H15D), C16(H16C,H16D),
C17(H17C,H17D), C18(H18C,H18D)
6.c Aromatic/amide H refined with riding coordinates:
C21(H21), C25(H25), C23(H23), C29(H29), C33(H33), C31(H31), C33A(H33A),
C29A(H29A), C31A(H31A), C25A(H25A), C21A(H21A), C23A(H23A)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.500000 0.71254(5) 0.250000 0.0533(3) Uani 1 2 d S T P B .
P1 P 0.48209(8) 0.80366(11) 0.32298(10) 0.0476(4) Uani 1 1 d . U . . .
F2 F 0.4490(14) 0.5958(16) 0.4816(8) 0.079(5) Uani 0.49(3) 1 d D U . A -1
F1 F 0.3716(11) 0.6410(14) 0.5448(14) 0.081(5) Uani 0.49(3) 1 d D U . A -1
F8 F 0.4188(13) 0.9650(15) 0.5486(15) 0.112(7) Uani 0.53(3) 1 d D U . A -1
F5 F 0.6950(9) 0.5931(13) 0.5559(7) 0.080(5) Uani 0.49(3) 1 d D U . A -1
F9 F 0.3533(8) 0.8701(11) 0.5320(11) 0.078(4) Uani 0.53(3) 1 d D U . A -1
C20 C 0.5175(13) 0.706(2) 0.6889(13) 0.041(6) Uani 0.49(3) 1 d D U . A -1
C22 C 0.4855(10) 0.6324(16) 0.5911(11) 0.045(5) Uani 0.49(3) 1 d D U . A -1
C28 C 0.436(2) 0.823(3) 0.7252(15) 0.046(5) Uani 0.53(3) 1 d D U . A -1
C21 C 0.4659(15) 0.680(2) 0.6432(13) 0.048(6) Uani 0.49(3) 1 d D U . A -1
H21 H 0.419644 0.695319 0.647530 0.058 Uiso 0.49(3) 1 calc R . . A -1
B1 B 0.500000 0.7662(5) 0.750000 0.042(2) Uani 1 2 d DS TU P . .
F12 F 0.2635(8) 0.8927(13) 0.8445(9) 0.098(5) Uani 0.53(3) 1 d D U . A -1
C25 C 0.5880(14) 0.6905(19) 0.6765(18) 0.045(6) Uani 0.49(3) 1 d D U . A -1
H25 H 0.622540 0.712851 0.703449 0.054 Uiso 0.49(3) 1 calc R . . A -1
C23 C 0.5550(10) 0.6146(17) 0.5803(14) 0.044(5) Uani 0.49(3) 1 d D U . A -1
H23 H 0.567026 0.584287 0.543812 0.052 Uiso 0.49(3) 1 calc R . . A -1
C29 C 0.4243(17) 0.8490(18) 0.6589(14) 0.044(5) Uani 0.53(3) 1 d D U . A -1
H29 H 0.450112 0.829028 0.623745 0.053 Uiso 0.53(3) 1 calc R . . A -1
C24 C 0.6064(8) 0.6421(13) 0.6239(13) 0.045(4) Uani 0.49(3) 1 d D U . A -1
C26 C 0.4298(10) 0.6005(10) 0.5455(9) 0.060(4) Uani 0.49(3) 1 d D U . A -1
C7 C 0.5053(4) 0.8961(5) 0.2879(4) 0.063(2) Uani 1 1 d . . . . .
H7A H 0.476605 0.935174 0.307752 0.076 Uiso 1 1 calc R . . . .
H7B H 0.553726 0.907387 0.298930 0.076 Uiso 1 1 calc R . . . .
C30 C 0.3746(17) 0.9047(18) 0.6452(10) 0.071(6) Uani 0.53(3) 1 d D U . A -1
F11 F 0.3410(10) 0.9761(11) 0.8664(8) 0.096(5) Uani 0.53(3) 1 d D U . A -1
F10 F 0.2585(10) 0.9994(12) 0.7963(8) 0.093(5) Uani 0.53(3) 1 d D U . A -1
F4 F 0.7244(7) 0.6796(14) 0.6210(10) 0.100(5) Uani 0.49(3) 1 d D U . A -1
F3 F 0.4122(12) 0.5300(9) 0.5617(9) 0.089(5) Uani 0.49(3) 1 d D U . A -1
F6 F 0.7031(9) 0.5714(13) 0.6620(6) 0.084(6) Uani 0.49(3) 1 d D U . A -1
C32 C 0.3470(10) 0.9151(11) 0.7618(9) 0.058(4) Uani 0.53(3) 1 d D U . A -1
C33 C 0.3955(16) 0.858(2) 0.7747(17) 0.053(6) Uani 0.53(3) 1 d D U . A -1
H33 H 0.401451 0.841330 0.819232 0.063 Uiso 0.53(3) 1 calc R . . A -1
F7 F 0.3085(14) 0.9728(17) 0.5642(9) 0.143(9) Uani 0.53(3) 1 d D U . A -1
C31 C 0.3385(13) 0.9428(15) 0.6960(10) 0.065(5) Uani 0.53(3) 1 d D U . A -1
H31 H 0.310244 0.984393 0.686368 0.078 Uiso 0.53(3) 1 calc R . . A -1
C27 C 0.6813(8) 0.6213(12) 0.6154(7) 0.056(4) Uani 0.49(3) 1 d D U . A -1
C34 C 0.3637(11) 0.9291(12) 0.5731(10) 0.085(5) Uani 0.53(3) 1 d D U . A -1
C35 C 0.3029(9) 0.9457(11) 0.8161(8) 0.071(4) Uani 0.53(3) 1 d D U . A -1
C6 C 0.4448(10) 0.5398(12) 0.3109(9) 0.088(5) Uani 0.5 1 d D U . B -1
H6A H 0.412215 0.552549 0.346054 0.106 Uiso 0.5 1 calc R . . B -1
H6B H 0.456314 0.486481 0.315284 0.106 Uiso 0.5 1 calc R . . B -1
C1 C 0.5102(10) 0.5866(13) 0.3199(9) 0.074(5) Uani 0.5 1 d D U . B -1
H1B H 0.532919 0.573598 0.362635 0.089 Uiso 0.5 1 calc R . . B -1
H1A H 0.497929 0.639857 0.321303 0.089 Uiso 0.5 1 calc R . . B -1
C2 C 0.5606(9) 0.5728(15) 0.2621(10) 0.086(6) Uani 0.5 1 d D U . B -1
H2A H 0.576645 0.520693 0.263952 0.103 Uiso 0.5 1 calc R . . B -1
H2B H 0.600875 0.605461 0.268055 0.103 Uiso 0.5 1 calc R . . B -1
C3 C 0.5266(10) 0.5879(13) 0.1927(9) 0.082(5) Uani 0.5 1 d D U . B -1
H3A H 0.515731 0.641427 0.188435 0.098 Uiso 0.5 1 calc R . . B -1
H3B H 0.558820 0.574626 0.157425 0.098 Uiso 0.5 1 calc R . . B -1
C4 C 0.4602(11) 0.5418(15) 0.1843(10) 0.101(6) Uani 0.5 1 d D U . B -1
H4A H 0.436858 0.555865 0.142218 0.121 Uiso 0.5 1 calc R . . B -1
H4B H 0.472179 0.488464 0.181607 0.121 Uiso 0.5 1 calc R . . B -1
C5 C 0.4109(10) 0.5537(16) 0.2424(9) 0.094(6) Uani 0.5 1 d D U . B -1
H5A H 0.393418 0.605285 0.240740 0.112 Uiso 0.5 1 calc R . . B -1
H5B H 0.371307 0.519899 0.236735 0.112 Uiso 0.5 1 calc R . . B -1
C10 C 0.6509(10) 0.7648(18) 0.4576(12) 0.064(6) Uani 0.55(4) 1 d D U . C -1
H10A H 0.633434 0.717580 0.475819 0.077 Uiso 0.55(4) 1 calc R . . C -1
H10B H 0.700247 0.758509 0.448996 0.077 Uiso 0.55(4) 1 calc R . . C -1
C11 C 0.6407(10) 0.8290(19) 0.5092(11) 0.063(6) Uani 0.55(4) 1 d D U . C -1
H11A H 0.666212 0.817465 0.550809 0.076 Uiso 0.55(4) 1 calc R . . C -1
H11B H 0.658792 0.876089 0.491268 0.076 Uiso 0.55(4) 1 calc R . . C -1
C12 C 0.5628(11) 0.838(2) 0.5241(12) 0.060(6) Uani 0.55(4) 1 d D U . C -1
H12A H 0.556481 0.878649 0.556547 0.072 Uiso 0.55(4) 1 calc R . . C -1
H12B H 0.545045 0.791655 0.543529 0.072 Uiso 0.55(4) 1 calc R . . C -1
C13 C 0.5222(12) 0.8565(16) 0.4578(11) 0.045(4) Uani 0.55(4) 1 d D U . C -1
H13A H 0.472921 0.861254 0.467230 0.055 Uiso 0.55(4) 1 calc R . . C -1
H13B H 0.538177 0.904579 0.440065 0.055 Uiso 0.55(4) 1 calc R . . C -1
C8 C 0.5326(12) 0.7942(19) 0.4045(15) 0.041(5) Uani 0.55(4) 1 d D U . C -1
H8 H 0.517035 0.746802 0.425206 0.049 Uiso 0.55(4) 1 calc R . . C -1
C9 C 0.6114(12) 0.7840(18) 0.3906(12) 0.057(6) Uani 0.55(4) 1 d D U . C -1
H9A H 0.617777 0.743532 0.358135 0.068 Uiso 0.55(4) 1 calc R . . C -1
H9B H 0.629990 0.830314 0.371606 0.068 Uiso 0.55(4) 1 calc R . . C -1
C12A C 0.5714(18) 0.828(3) 0.5123(18) 0.080(9) Uani 0.45(4) 1 d D U . C 2
H12C H 0.576008 0.872936 0.540205 0.096 Uiso 0.45(4) 1 calc R . . C 2
H12D H 0.542590 0.791989 0.536142 0.096 Uiso 0.45(4) 1 calc R . . C 2
C11A C 0.6428(14) 0.7938(19) 0.5027(16) 0.066(7) Uani 0.45(4) 1 d D U . C 2
H11C H 0.660019 0.774248 0.545713 0.079 Uiso 0.45(4) 1 calc R . . C 2
H11D H 0.674550 0.833127 0.488278 0.079 Uiso 0.45(4) 1 calc R . . C 2
C10A C 0.6422(14) 0.7305(19) 0.4510(15) 0.063(6) Uani 0.45(4) 1 d D U . C 2
H10C H 0.617210 0.687412 0.468928 0.075 Uiso 0.45(4) 1 calc R . . C 2
H10D H 0.689813 0.714692 0.442905 0.075 Uiso 0.45(4) 1 calc R . . C 2
C9A C 0.6079(16) 0.755(2) 0.3841(15) 0.058(7) Uani 0.45(4) 1 d D U . C 2
H9AA H 0.606772 0.712852 0.352686 0.070 Uiso 0.45(4) 1 calc R . . C 2
H9AB H 0.634627 0.795723 0.364121 0.070 Uiso 0.45(4) 1 calc R . . C 2
C8A C 0.5335(17) 0.782(3) 0.397(2) 0.061(8) Uani 0.45(4) 1 d D U . C 2
H8A H 0.509742 0.740769 0.420412 0.073 Uiso 0.45(4) 1 calc R . . C 2
C13A C 0.5352(19) 0.849(2) 0.4458(19) 0.074(9) Uani 0.45(4) 1 d D U . C 2
H13C H 0.559605 0.891091 0.425201 0.089 Uiso 0.45(4) 1 calc R . . C 2
H13D H 0.487838 0.865386 0.454491 0.089 Uiso 0.45(4) 1 calc R . . C 2
C19A C 0.3637(12) 0.7319(15) 0.3654(16) 0.063(6) Uani 0.45(4) 1 d D U . C 2
H19A H 0.393400 0.708397 0.399757 0.076 Uiso 0.45(4) 1 calc R . . C 2
H19B H 0.362596 0.699049 0.326063 0.076 Uiso 0.45(4) 1 calc R . . C 2
C14A C 0.3943(13) 0.809(2) 0.346(2) 0.047(6) Uani 0.45(4) 1 d D U . C 2
H14A H 0.393832 0.839899 0.387345 0.057 Uiso 0.45(4) 1 calc R . . C 2
C15A C 0.3461(12) 0.8504(18) 0.2950(13) 0.055(6) Uani 0.45(4) 1 d D U . C 2
H15A H 0.345296 0.822766 0.252573 0.066 Uiso 0.45(4) 1 calc R . . C 2
H15B H 0.364660 0.900548 0.286352 0.066 Uiso 0.45(4) 1 calc R . . C 2
C16A C 0.2710(11) 0.858(2) 0.3206(13) 0.069(7) Uani 0.45(4) 1 d D U . C 2
H16A H 0.270617 0.891637 0.359349 0.083 Uiso 0.45(4) 1 calc R . . C 2
H16B H 0.241579 0.880003 0.285258 0.083 Uiso 0.45(4) 1 calc R . . C 2
C17A C 0.2417(11) 0.780(2) 0.3407(16) 0.075(7) Uani 0.45(4) 1 d D U . C 2
H17A H 0.195743 0.787156 0.359605 0.090 Uiso 0.45(4) 1 calc R . . C 2
H17B H 0.236687 0.748930 0.300682 0.090 Uiso 0.45(4) 1 calc R . . C 2
C18A C 0.2892(13) 0.740(2) 0.3927(16) 0.077(8) Uani 0.45(4) 1 d D U . C 2
H18A H 0.270340 0.690752 0.402762 0.093 Uiso 0.45(4) 1 calc R . . C 2
H18B H 0.290776 0.769469 0.434405 0.093 Uiso 0.45(4) 1 calc R . . C 2
C19 C 0.3710(10) 0.7394(15) 0.3953(15) 0.072(6) Uani 0.55(4) 1 d D U . C -1
H19C H 0.380767 0.695382 0.367654 0.087 Uiso 0.55(4) 1 calc R . . C -1
H19D H 0.401073 0.737049 0.435327 0.087 Uiso 0.55(4) 1 calc R . . C -1
C14 C 0.3876(12) 0.8115(19) 0.3553(16) 0.053(6) Uani 0.55(4) 1 d D U . C -1
H14 H 0.383748 0.855791 0.384859 0.064 Uiso 0.55(4) 1 calc R . . C -1
C15 C 0.3374(10) 0.8199(19) 0.2943(12) 0.067(6) Uani 0.55(4) 1 d D U . C -1
H15C H 0.344341 0.778511 0.262944 0.080 Uiso 0.55(4) 1 calc R . . C -1
H15D H 0.346894 0.867031 0.270952 0.080 Uiso 0.55(4) 1 calc R . . C -1
C16 C 0.2612(10) 0.8197(17) 0.3184(12) 0.072(6) Uani 0.55(4) 1 d D U . C -1
H16C H 0.253764 0.861983 0.348711 0.086 Uiso 0.55(4) 1 calc R . . C -1
H16D H 0.229599 0.825214 0.279727 0.086 Uiso 0.55(4) 1 calc R . . C -1
C17 C 0.2461(10) 0.7453(17) 0.3549(12) 0.068(6) Uani 0.55(4) 1 d D U . C -1
H17C H 0.252991 0.703108 0.324314 0.082 Uiso 0.55(4) 1 calc R . . C -1
H17D H 0.197994 0.744657 0.369112 0.082 Uiso 0.55(4) 1 calc R . . C -1
C18 C 0.2948(11) 0.7371(19) 0.4167(14) 0.080(7) Uani 0.55(4) 1 d D U . C -1
H18C H 0.285463 0.689537 0.439303 0.095 Uiso 0.55(4) 1 calc R . . C -1
H18D H 0.286112 0.777942 0.448319 0.095 Uiso 0.55(4) 1 calc R . . C -1
C33A C 0.3854(18) 0.846(3) 0.787(2) 0.052(7) Uani 0.47(3) 1 d D U . A 2
H33A H 0.390497 0.827761 0.830698 0.062 Uiso 0.47(3) 1 calc R . . A 2
C32A C 0.3293(10) 0.8928(14) 0.7699(10) 0.058(5) Uani 0.47(3) 1 d D U . A 2
C30A C 0.3742(17) 0.910(2) 0.6572(12) 0.066(6) Uani 0.47(3) 1 d D U . A 2
C29A C 0.428(2) 0.8602(19) 0.6749(15) 0.040(6) Uani 0.47(3) 1 d D U . A 2
H29A H 0.460744 0.849226 0.642618 0.048 Uiso 0.47(3) 1 calc R . . A 2
C34A C 0.3719(11) 0.9414(12) 0.5867(13) 0.077(5) Uani 0.47(3) 1 d D U . A 2
F8A F 0.4346(10) 0.9578(17) 0.5623(16) 0.094(7) Uani 0.47(3) 1 d D U . A 2
F9A F 0.3435(17) 0.8936(16) 0.5421(14) 0.143(10) Uani 0.47(3) 1 d D U . A 2
F7A F 0.3364(10) 1.0054(11) 0.5826(16) 0.116(8) Uani 0.47(3) 1 d D U . A 2
F11A F 0.3115(11) 0.9429(18) 0.8787(9) 0.113(8) Uani 0.47(3) 1 d D U . A 2
F12A F 0.2480(10) 0.8499(16) 0.8479(10) 0.114(7) Uani 0.47(3) 1 d D U . A 2
C35A C 0.2798(10) 0.9113(15) 0.8251(9) 0.074(6) Uani 0.47(3) 1 d D U . A 2
F10A F 0.2299(9) 0.9588(15) 0.8052(8) 0.086(6) Uani 0.47(3) 1 d D U . A 2
C28A C 0.434(2) 0.825(3) 0.7382(17) 0.042(5) Uani 0.47(3) 1 d D U . A 2
C31A C 0.3216(14) 0.9222(17) 0.7047(12) 0.064(6) Uani 0.47(3) 1 d D U . A 2
H31A H 0.281851 0.949523 0.692684 0.077 Uiso 0.47(3) 1 calc R . . A 2
C25A C 0.5818(14) 0.6743(18) 0.6773(18) 0.044(5) Uani 0.51(3) 1 d D U . A 2
H25A H 0.617464 0.683532 0.708738 0.053 Uiso 0.51(3) 1 calc R . . A 2
C24A C 0.5937(9) 0.6228(13) 0.6254(14) 0.049(4) Uani 0.51(3) 1 d D U . A 2
C22A C 0.4759(11) 0.6318(15) 0.5891(14) 0.050(5) Uani 0.51(3) 1 d D U . A 2
C21A C 0.4667(15) 0.6829(16) 0.6414(15) 0.043(5) Uani 0.51(3) 1 d D U . A 2
H21A H 0.421337 0.699131 0.648645 0.052 Uiso 0.51(3) 1 calc R . . A 2
C26A C 0.4160(11) 0.6063(11) 0.5447(10) 0.069(5) Uani 0.51(3) 1 d D U . A 2
F1A F 0.3739(14) 0.6629(14) 0.5285(15) 0.093(6) Uani 0.51(3) 1 d D U . A 2
F3A F 0.3766(13) 0.5562(16) 0.5764(11) 0.127(7) Uani 0.51(3) 1 d D U . A 2
F2A F 0.4370(16) 0.5751(17) 0.4877(12) 0.102(7) Uani 0.51(3) 1 d D U . A 2
F4A F 0.7158(7) 0.6372(14) 0.6316(11) 0.109(6) Uani 0.51(3) 1 d D U . A 2
C27A C 0.6645(10) 0.5886(12) 0.6185(9) 0.067(4) Uani 0.51(3) 1 d D U . A 2
F6A F 0.6747(11) 0.5303(14) 0.6592(9) 0.118(6) Uani 0.51(3) 1 d D U . A 2
F5A F 0.6755(12) 0.5606(16) 0.5582(9) 0.119(7) Uani 0.51(3) 1 d D U . A 2
C20A C 0.5185(13) 0.7127(17) 0.6843(15) 0.036(4) Uani 0.51(3) 1 d D U . A 2
C23A C 0.5410(11) 0.5997(18) 0.5813(16) 0.051(5) Uani 0.51(3) 1 d D U . A 2
H23A H 0.548994 0.563896 0.547803 0.061 Uiso 0.51(3) 1 calc R . . A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.0407(4) 0.0565(5) 0.0630(5) 0.000 0.0092(3) 0.000
P1 0.0253(8) 0.0592(11) 0.0583(11) 0.0001(8) -0.0021(7) 0.0001(7)
F2 0.082(10) 0.118(14) 0.036(6) -0.017(6) -0.013(5) -0.016(9)
F1 0.053(7) 0.123(13) 0.065(11) -0.026(9) -0.033(6) 0.008(8)
F8 0.122(13) 0.080(11) 0.132(14) 0.035(9) -0.041(11) -0.001(10)
F5 0.044(8) 0.138(14) 0.058(6) 0.000(7) 0.010(5) 0.029(7)
F9 0.063(7) 0.095(10) 0.077(8) -0.002(7) -0.009(6) 0.005(6)
C20 0.029(8) 0.069(13) 0.025(7) 0.009(7) 0.004(6) 0.005(7)
C22 0.037(7) 0.070(11) 0.027(7) 0.006(7) -0.002(5) -0.001(7)
C28 0.024(8) 0.056(10) 0.057(12) -0.010(10) -0.011(8) 0.003(6)
C21 0.029(9) 0.086(15) 0.030(8) 0.002(8) 0.009(7) -0.003(9)
B1 0.024(4) 0.053(5) 0.050(5) 0.000 -0.002(4) 0.000
F12 0.072(8) 0.087(11) 0.137(12) -0.001(8) 0.041(8) 0.018(7)
C25 0.029(8) 0.063(14) 0.044(9) 0.004(9) 0.002(6) 0.002(7)
C23 0.039(7) 0.054(12) 0.038(8) 0.003(7) 0.004(6) 0.002(7)
C29 0.035(8) 0.042(10) 0.054(11) -0.018(9) -0.016(9) 0.002(7)
C24 0.028(6) 0.061(11) 0.045(8) 0.005(8) -0.002(5) 0.008(6)
C26 0.050(8) 0.085(9) 0.045(7) -0.004(7) -0.005(6) -0.007(7)
C7 0.056(5) 0.058(5) 0.074(6) -0.001(4) -0.001(4) -0.003(4)
C30 0.064(11) 0.064(11) 0.085(8) -0.005(8) -0.022(8) 0.025(9)
F11 0.070(10) 0.119(11) 0.100(9) -0.029(8) -0.012(7) 0.025(7)
F10 0.068(9) 0.091(10) 0.119(10) 0.000(8) -0.004(7) 0.045(8)
F4 0.039(6) 0.100(12) 0.162(13) -0.003(9) 0.013(7) -0.001(7)
F3 0.089(12) 0.083(8) 0.095(10) -0.009(6) -0.016(8) -0.032(7)
F6 0.046(8) 0.124(13) 0.081(7) 0.037(8) 0.004(6) 0.041(8)
C32 0.029(8) 0.061(10) 0.085(8) -0.011(7) -0.011(6) 0.007(7)
C33 0.033(10) 0.068(13) 0.056(12) -0.006(8) -0.011(8) 0.011(10)
F7 0.151(15) 0.191(19) 0.085(9) -0.004(11) -0.031(10) 0.123(14)
C31 0.047(11) 0.051(12) 0.097(8) 0.003(8) -0.010(8) 0.013(9)
C27 0.029(7) 0.089(11) 0.050(7) 0.008(7) -0.003(6) 0.015(7)
C34 0.089(11) 0.075(10) 0.092(9) 0.003(7) -0.034(9) 0.026(8)
C35 0.043(8) 0.073(10) 0.096(9) -0.003(7) -0.003(6) 0.021(6)
C6 0.100(12) 0.082(12) 0.082(10) 0.021(10) 0.003(9) -0.002(10)
C1 0.085(13) 0.075(12) 0.062(9) 0.011(9) -0.001(8) 0.015(9)
C2 0.078(12) 0.088(15) 0.091(11) -0.013(11) 0.008(8) 0.015(10)
C3 0.080(12) 0.095(14) 0.072(9) -0.027(10) 0.024(9) 0.014(10)
C4 0.122(15) 0.104(15) 0.076(11) -0.006(12) -0.012(10) -0.017(12)
C5 0.093(14) 0.099(16) 0.088(11) 0.013(11) -0.009(8) -0.023(12)
C10 0.025(7) 0.118(17) 0.050(9) -0.004(11) -0.010(6) 0.007(10)
C11 0.031(7) 0.123(17) 0.036(8) 0.000(10) -0.008(6) -0.002(10)
C12 0.030(8) 0.112(16) 0.039(8) 0.000(9) -0.008(6) -0.005(8)
C13 0.029(8) 0.079(11) 0.028(7) -0.011(7) -0.004(6) -0.005(7)
C8 0.020(6) 0.064(11) 0.038(8) -0.003(7) -0.005(6) 0.000(6)
C9 0.023(7) 0.100(17) 0.048(8) -0.009(9) -0.002(5) 0.007(9)
C12A 0.049(13) 0.123(19) 0.069(15) -0.020(14) 0.005(10) 0.003(12)
C11A 0.044(9) 0.096(17) 0.057(11) -0.005(12) -0.002(8) -0.005(11)
C10A 0.037(10) 0.095(17) 0.055(11) -0.004(12) -0.002(7) -0.001(10)
C9A 0.029(8) 0.095(19) 0.052(10) -0.006(11) -0.001(7) -0.001(11)
C8A 0.036(10) 0.094(18) 0.054(13) 0.000(12) 0.005(9) 0.005(10)
C13A 0.042(13) 0.101(16) 0.079(17) -0.015(13) 0.007(11) 0.011(11)
C19A 0.026(8) 0.104(13) 0.059(14) 0.001(11) 0.002(9) -0.004(7)
C14A 0.019(7) 0.081(12) 0.043(11) -0.009(9) 0.011(7) 0.014(7)
C15A 0.024(8) 0.095(15) 0.046(10) -0.011(10) -0.004(7) 0.011(9)
C16A 0.024(8) 0.123(18) 0.060(11) -0.011(12) -0.008(7) 0.007(10)
C17A 0.025(8) 0.13(2) 0.072(15) -0.013(14) -0.001(8) -0.003(10)
C18A 0.027(9) 0.143(18) 0.062(16) 0.009(13) 0.009(9) -0.011(9)
C19 0.035(7) 0.107(13) 0.074(14) 0.017(11) 0.002(9) -0.005(8)
C14 0.029(9) 0.082(11) 0.049(12) -0.007(9) -0.003(8) 0.002(8)
C15 0.030(7) 0.109(17) 0.062(10) 0.016(11) -0.011(6) -0.012(9)
C16 0.032(7) 0.106(16) 0.077(12) 0.013(12) -0.006(7) -0.006(10)
C17 0.037(7) 0.103(14) 0.065(11) 0.008(10) -0.002(7) -0.005(9)
C18 0.036(8) 0.134(16) 0.069(14) 0.019(11) 0.000(8) -0.005(9)
C33A 0.027(10) 0.071(15) 0.057(12) 0.000(9) -0.002(8) 0.009(10)
C32A 0.024(8) 0.068(13) 0.080(8) 0.001(8) -0.012(6) 0.006(8)
C30A 0.054(11) 0.070(13) 0.074(9) 0.003(9) -0.019(7) 0.019(10)
C29A 0.036(9) 0.044(12) 0.039(11) -0.017(8) -0.014(8) 0.002(8)
C34A 0.074(9) 0.075(11) 0.080(11) 0.008(8) -0.029(8) 0.013(8)
F8A 0.086(9) 0.080(11) 0.116(17) 0.023(11) -0.001(10) 0.030(7)
F9A 0.22(2) 0.113(16) 0.088(14) 0.032(10) -0.083(15) -0.054(15)
F7A 0.078(10) 0.090(11) 0.18(2) 0.061(11) -0.001(10) 0.029(8)
F11A 0.058(10) 0.18(2) 0.104(11) -0.038(12) -0.013(8) 0.038(10)
F12A 0.089(10) 0.103(14) 0.153(15) 0.014(10) 0.061(9) 0.019(9)
C35A 0.035(9) 0.091(14) 0.094(10) 0.003(9) -0.004(7) 0.021(8)
F10A 0.050(8) 0.109(13) 0.098(10) 0.000(9) -0.004(6) 0.037(8)
C28A 0.025(9) 0.056(11) 0.045(10) -0.007(9) -0.012(7) 0.000(7)
C31A 0.042(11) 0.058(15) 0.092(10) 0.007(9) -0.011(7) 0.016(10)
C25A 0.033(8) 0.050(11) 0.049(9) 0.003(7) -0.012(7) 0.011(7)
C24A 0.037(6) 0.056(9) 0.056(8) -0.002(7) 0.000(6) 0.011(6)
C22A 0.043(7) 0.038(8) 0.068(10) -0.003(7) -0.008(7) -0.002(6)
C21A 0.031(9) 0.027(8) 0.071(11) 0.001(7) -0.009(8) 0.002(7)
C26A 0.053(9) 0.079(9) 0.075(10) -0.018(7) -0.008(7) -0.011(6)
F1A 0.079(9) 0.124(12) 0.075(14) -0.016(8) -0.035(8) 0.020(8)
F3A 0.093(13) 0.133(15) 0.154(14) 0.008(11) -0.012(10) -0.073(11)
F2A 0.087(13) 0.131(16) 0.086(11) -0.052(10) -0.013(8) -0.008(11)
F4A 0.035(6) 0.101(13) 0.191(16) -0.038(11) 0.018(8) 0.012(8)
C27A 0.043(7) 0.079(10) 0.079(9) -0.007(7) 0.006(7) 0.016(7)
F6A 0.057(9) 0.125(13) 0.173(12) 0.062(11) 0.018(9) 0.046(9)
F5A 0.070(12) 0.182(19) 0.104(9) -0.057(10) 0.007(8) 0.050(11)
C20A 0.025(8) 0.030(7) 0.054(9) 0.005(6) -0.005(6) 0.002(5)
C23A 0.048(8) 0.049(10) 0.056(10) -0.003(8) -0.004(7) 0.003(8)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.192(2) . ?
Rh1 P1 2.192(2) 2_655 ?
Rh1 C1 2.62(2) . ?
Rh1 H1A 1.9065 . ?
Rh1 C3 2.53(2) . ?
Rh1 H3A 1.7777 . ?
P1 C7 1.832(8) . ?
P1 C8 1.87(3) . ?
P1 C8A 1.79(4) . ?
P1 C14A 1.75(3) . ?
P1 C14 1.94(3) . ?
F2 C26 1.323(12) . ?
F1 C26 1.325(12) . ?
F8 C34 1.330(13) . ?
F5 C27 1.308(12) . ?
F9 C34 1.334(13) . ?
C20 C21 1.399(13) . ?
C20 B1 1.653(13) . ?
C20 C25 1.404(14) . ?
C22 C21 1.390(13) . ?
C22 C23 1.389(13) . ?
C22 C26 1.495(13) . ?
C28 B1 1.652(12) . ?
C28 C29 1.404(13) . ?
C28 C33 1.400(13) . ?
C21 H21 0.9300 . ?
B1 C28A 1.649(13) 2_656 ?
B1 C28A 1.649(13) . ?
B1 C20A 1.649(13) . ?
B1 C20A 1.649(13) 2_656 ?
F12 C35 1.333(12) . ?
C25 H25 0.9300 . ?
C25 C24 1.395(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(13) . ?
C24 C27 1.495(13) . ?
C26 F3 1.330(13) . ?
C7 C7 1.506(17) 2_655 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C30 C31 1.403(14) . ?
C30 C34 1.499(14) . ?
F11 C35 1.335(12) . ?
F10 C35 1.328(12) . ?
F4 C27 1.324(13) . ?
F6 C27 1.336(12) . ?
C32 C33 1.397(13) . ?
C32 C31 1.395(13) . ?
C32 C35 1.482(13) . ?
C33 H33 0.9300 . ?
F7 C34 1.319(13) . ?
C31 H31 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C1 1.510(15) . ?
C6 C5 1.510(15) . ?
C1 H1B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 C2 1.529(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.531(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.517(15) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.516(16) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.541(15) . ?
C10 C9 1.551(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.535(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.546(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C8 1.539(15) . ?
C8 H8 0.9800 . ?
C8 C9 1.552(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C11A 1.510(18) . ?
C12A C13A 1.522(19) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C10A 1.513(17) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C9A 1.529(18) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C8A 1.531(19) . ?
C8A H8A 0.9800 . ?
C8A C13A 1.522(19) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A C14A 1.539(18) . ?
C19A C18A 1.544(17) . ?
C14A H14A 0.9800 . ?
C14A C15A 1.537(17) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15A C16A 1.540(16) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A C17A 1.535(18) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17A C18A 1.534(17) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C14 1.535(16) . ?
C19 C18 1.530(16) . ?
C14 H14 0.9800 . ?
C14 C15 1.536(18) . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 C16 1.545(16) . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 C17 1.528(16) . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17 C18 1.529(16) . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C33A H33A 0.9300 . ?
C33A C32A 1.394(13) . ?
C33A C28A 1.398(13) . ?
C32A C35A 1.494(15) . ?
C32A C31A 1.394(14) . ?
C30A C29A 1.392(13) . ?
C30A C34A 1.496(14) . ?
C30A C31A 1.407(14) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.400(13) . ?
C34A F8A 1.336(13) . ?
C34A F9A 1.329(13) . ?
C34A F7A 1.321(13) . ?
F11A C35A 1.333(13) . ?
F12A C35A 1.327(13) . ?
C35A F10A 1.326(13) . ?
C31A H31A 0.9300 . ?
C25A H25A 0.9300 . ?
C25A C24A 1.393(13) . ?
C25A C20A 1.399(13) . ?
C24A C27A 1.493(13) . ?
C24A C23A 1.384(13) . ?
C22A C21A 1.386(13) . ?
C22A C26A 1.500(13) . ?
C22A C23A 1.382(13) . ?
C21A H21A 0.9300 . ?
C21A C20A 1.396(12) . ?
C26A F1A 1.320(13) . ?
C26A F3A 1.328(13) . ?
C26A F2A 1.323(13) . ?
F4A C27A 1.327(12) . ?
C27A F6A 1.318(13) . ?
C27A F5A 1.311(12) . ?
C23A H23A 0.9300 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 P1 85.58(11) . 2_655 ?
P1 Rh1 C1 163.3(4) 2_655 . ?
P1 Rh1 C1 106.6(4) . . ?
P1 Rh1 C3 108.0(4) 2_655 . ?
P1 Rh1 C3 165.4(5) . . ?
H1A Rh1 P1 90.1 . . ?
H1A Rh1 P1 170.3 . 2_655 ?
H1A Rh1 C1 16.8 . . ?
H1A Rh1 C3 75.7 . . ?
C3 Rh1 C1 59.0(5) . . ?
H3A Rh1 P1 177.7 . . ?
H3A Rh1 P1 92.1 . 2_655 ?
H3A Rh1 C1 75.5 . . ?
H3A Rh1 H1A 92.1 . . ?
H3A Rh1 C3 16.6 . . ?
C7 P1 Rh1 111.2(3) . . ?
C7 P1 C8 106.3(11) . . ?
C7 P1 C14 107.3(9) . . ?
C8 P1 Rh1 114.6(8) . . ?
C8 P1 C14 101.2(12) . . ?
C8A P1 Rh1 107.0(12) . . ?
C8A P1 C7 111.4(17) . . ?
C14A P1 Rh1 112.0(14) . . ?
C14A P1 C7 106.8(10) . . ?
C14A P1 C8A 108.4(18) . . ?
C14 P1 Rh1 115.4(11) . . ?
C21 C20 B1 121.8(16) . . ?
C21 C20 C25 120.0(19) . . ?
C25 C20 B1 117.3(18) . . ?
C21 C22 C26 118.3(18) . . ?
C23 C22 C21 122(2) . . ?
C23 C22 C26 119.9(15) . . ?
C29 C28 B1 125.4(16) . . ?
C33 C28 B1 118.4(16) . . ?
C33 C28 C29 115.4(16) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118(2) . . ?
C22 C21 H21 120.9 . . ?
C28 B1 C20 109.6(17) . . ?
C20A B1 C28A 115.2(19) . . ?
C20A B1 C28A 107.3(19) 2_656 . ?
C20A B1 C20A 110(3) . 2_656 ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120(2) . . ?
C24 C25 H25 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(18) . . ?
C24 C23 H23 120.1 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(19) . . ?
C30 C29 H29 119.7 . . ?
C25 C24 C27 119.4(15) . . ?
C23 C24 C25 119.5(17) . . ?
C23 C24 C27 121.1(15) . . ?
F2 C26 F1 105.9(15) . . ?
F2 C26 C22 113.0(14) . . ?
F2 C26 F3 104.3(14) . . ?
F1 C26 C22 113.3(14) . . ?
F1 C26 F3 106.8(14) . . ?
F3 C26 C22 112.9(14) . . ?
P1 C7 H7A 109.6 . . ?
P1 C7 H7B 109.6 . . ?
C7 C7 P1 110.3(3) 2_655 . ?
C7 C7 H7A 109.6 2_655 . ?
C7 C7 H7B 109.6 2_655 . ?
H7A C7 H7B 108.1 . . ?
C29 C30 C31 123.0(19) . . ?
C29 C30 C34 118.1(17) . . ?
C31 C30 C34 118.7(16) . . ?
C33 C32 C35 121.3(16) . . ?
C31 C32 C33 119.4(17) . . ?
C31 C32 C35 119.2(15) . . ?
C28 C33 H33 117.8 . . ?
C32 C33 C28 124.4(18) . . ?
C32 C33 H33 117.8 . . ?
C30 C31 H31 121.7 . . ?
C32 C31 C30 116.6(18) . . ?
C32 C31 H31 121.7 . . ?
F5 C27 C24 113.9(13) . . ?
F5 C27 F4 103.6(13) . . ?
F5 C27 F6 107.6(13) . . ?
F4 C27 C24 113.6(12) . . ?
F4 C27 F6 105.5(12) . . ?
F6 C27 C24 111.9(13) . . ?
F8 C34 F9 105.1(16) . . ?
F8 C34 C30 112.7(16) . . ?
F9 C34 C30 111.7(14) . . ?
F7 C34 F8 108.2(16) . . ?
F7 C34 F9 105.3(14) . . ?
F7 C34 C30 113.1(15) . . ?
F12 C35 F11 106.0(13) . . ?
F12 C35 C32 112.6(12) . . ?
F11 C35 C32 111.9(12) . . ?
F10 C35 F12 105.1(12) . . ?
F10 C35 F11 105.8(12) . . ?
F10 C35 C32 114.7(13) . . ?
H6A C6 H6B 108.0 . . ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C1 C6 C5 111.1(14) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
Rh1 C1 H1B 133.3 . . ?
Rh1 C1 H1A 34.6 . . ?
C6 C1 Rh1 110.4(12) . . ?
C6 C1 H1B 109.4 . . ?
C6 C1 H1A 109.4 . . ?
C6 C1 C2 111.1(14) . . ?
H1B C1 H1A 108.0 . . ?
C2 C1 Rh1 77.5(12) . . ?
C2 C1 H1B 109.4 . . ?
C2 C1 H1A 109.4 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 C3 112.1(12) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
Rh1 C3 H3A 31.6 . . ?
Rh1 C3 H3B 132.0 . . ?
C2 C3 Rh1 80.6(12) . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 Rh1 109.9(14) . . ?
C4 C3 C2 110.2(14) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 112.1(14) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C6 C5 C4 113.0(15) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C11 C10 C9 109.7(12) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 C10 109.9(14) . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C11 C12 C13 109.6(14) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C8 C13 C12 111.1(14) . . ?
C8 C13 H13A 109.4 . . ?
C8 C13 H13B 109.4 . . ?
P1 C8 H8 106.2 . . ?
C13 C8 P1 117.0(15) . . ?
C13 C8 H8 106.2 . . ?
C13 C8 C9 110.0(13) . . ?
C9 C8 P1 110.4(17) . . ?
C9 C8 H8 106.2 . . ?
C10 C9 C8 109.7(13) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
H12C C12A H12D 107.8 . . ?
C11A C12A H12C 109.0 . . ?
C11A C12A H12D 109.0 . . ?
C11A C12A C13A 112.9(18) . . ?
C13A C12A H12C 109.0 . . ?
C13A C12A H12D 109.0 . . ?
C12A C11A H11C 109.1 . . ?
C12A C11A H11D 109.1 . . ?
C12A C11A C10A 112.6(16) . . ?
H11C C11A H11D 107.8 . . ?
C10A C11A H11C 109.1 . . ?
C10A C11A H11D 109.1 . . ?
C11A C10A H10C 109.3 . . ?
C11A C10A H10D 109.3 . . ?
C11A C10A C9A 111.8(15) . . ?
H10C C10A H10D 107.9 . . ?
C9A C10A H10C 109.3 . . ?
C9A C10A H10D 109.3 . . ?
C10A C9A H9AA 109.8 . . ?
C10A C9A H9AB 109.8 . . ?
C10A C9A C8A 109.3(18) . . ?
H9AA C9A H9AB 108.3 . . ?
C8A C9A H9AA 109.8 . . ?
C8A C9A H9AB 109.8 . . ?
P1 C8A H8A 106.7 . . ?
C9A C8A P1 115(3) . . ?
C9A C8A H8A 106.7 . . ?
C13A C8A P1 111(2) . . ?
C13A C8A C9A 109.9(18) . . ?
C13A C8A H8A 106.7 . . ?
C12A C13A C8A 111(2) . . ?
C12A C13A H13C 109.4 . . ?
C12A C13A H13D 109.4 . . ?
C8A C13A H13C 109.4 . . ?
C8A C13A H13D 109.4 . . ?
H13C C13A H13D 108.0 . . ?
H19A C19A H19B 108.0 . . ?
C14A C19A H19A 109.4 . . ?
C14A C19A H19B 109.4 . . ?
C14A C19A C18A 111.1(17) . . ?
C18A C19A H19A 109.4 . . ?
C18A C19A H19B 109.4 . . ?
P1 C14A H14A 105.7 . . ?
C19A C14A P1 113(2) . . ?
C19A C14A H14A 105.7 . . ?
C15A C14A P1 115.2(19) . . ?
C15A C14A C19A 110.8(16) . . ?
C15A C14A H14A 105.7 . . ?
C14A C15A H15A 109.1 . . ?
C14A C15A H15B 109.1 . . ?
C14A C15A C16A 112.4(16) . . ?
H15A C15A H15B 107.9 . . ?
C16A C15A H15A 109.1 . . ?
C16A C15A H15B 109.1 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 108.0 . . ?
C17A C16A C15A 110.9(14) . . ?
C17A C16A H16A 109.5 . . ?
C17A C16A H16B 109.5 . . ?
C16A C17A H17A 109.3 . . ?
C16A C17A H17B 109.3 . . ?
H17A C17A H17B 108.0 . . ?
C18A C17A C16A 111.6(15) . . ?
C18A C17A H17A 109.3 . . ?
C18A C17A H17B 109.3 . . ?
C19A C18A H18A 109.5 . . ?
C19A C18A H18B 109.5 . . ?
C17A C18A C19A 110.7(14) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 108.1 . . ?
H19C C19 H19D 107.9 . . ?
C14 C19 H19C 109.2 . . ?
C14 C19 H19D 109.2 . . ?
C18 C19 H19C 109.2 . . ?
C18 C19 H19D 109.2 . . ?
C18 C19 C14 111.9(15) . . ?
P1 C14 H14 109.6 . . ?
C19 C14 P1 108.4(17) . . ?
C19 C14 H14 109.6 . . ?
C19 C14 C15 110.6(15) . . ?
C15 C14 P1 109.0(19) . . ?
C15 C14 H14 109.6 . . ?
C14 C15 H15C 109.7 . . ?
C14 C15 H15D 109.7 . . ?
C14 C15 C16 110.0(15) . . ?
H15C C15 H15D 108.2 . . ?
C16 C15 H15C 109.7 . . ?
C16 C15 H15D 109.7 . . ?
C15 C16 H16C 109.7 . . ?
C15 C16 H16D 109.7 . . ?
H16C C16 H16D 108.2 . . ?
C17 C16 C15 109.6(13) . . ?
C17 C16 H16C 109.7 . . ?
C17 C16 H16D 109.7 . . ?
C16 C17 H17C 109.7 . . ?
C16 C17 H17D 109.7 . . ?
C16 C17 C18 109.9(15) . . ?
H17C C17 H17D 108.2 . . ?
C18 C17 H17C 109.7 . . ?
C18 C17 H17D 109.7 . . ?
C19 C18 H18C 109.6 . . ?
C19 C18 H18D 109.6 . . ?
C17 C18 C19 110.4(14) . . ?
C17 C18 H18C 109.6 . . ?
C17 C18 H18D 109.6 . . ?
H18C C18 H18D 108.1 . . ?
C32A C33A H33A 119.5 . . ?
C32A C33A C28A 121(2) . . ?
C28A C33A H33A 119.5 . . ?
C33A C32A C35A 117.1(18) . . ?
C33A C32A C31A 120(2) . . ?
C31A C32A C35A 122.4(16) . . ?
C29A C30A C34A 118.4(19) . . ?
C29A C30A C31A 117(2) . . ?
C31A C30A C34A 124.0(18) . . ?
C30A C29A H29A 118.0 . . ?
C30A C29A C28A 124(2) . . ?
C28A C29A H29A 118.0 . . ?
F8A C34A C30A 113.9(16) . . ?
F9A C34A C30A 113.0(16) . . ?
F9A C34A F8A 104.9(17) . . ?
F7A C34A C30A 112.1(16) . . ?
F7A C34A F8A 105.0(15) . . ?
F7A C34A F9A 107.4(16) . . ?
F11A C35A C32A 112.6(14) . . ?
F12A C35A C32A 111.8(14) . . ?
F12A C35A F11A 106.1(15) . . ?
F10A C35A C32A 112.7(14) . . ?
F10A C35A F11A 106.6(14) . . ?
F10A C35A F12A 106.5(14) . . ?
C33A C28A B1 126.0(18) . . ?
C33A C28A C29A 116.5(17) . . ?
C29A C28A B1 117.5(18) . . ?
C32A C31A C30A 119.9(19) . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C24A C25A H25A 118.5 . . ?
C24A C25A C20A 123(2) . . ?
C20A C25A H25A 118.5 . . ?
C25A C24A C27A 119.6(16) . . ?
C23A C24A C25A 121.8(17) . . ?
C23A C24A C27A 118.6(16) . . ?
C21A C22A C26A 121.7(18) . . ?
C23A C22A C21A 119(2) . . ?
C23A C22A C26A 119.6(16) . . ?
C22A C21A H21A 116.6 . . ?
C22A C21A C20A 127(2) . . ?
C20A C21A H21A 116.6 . . ?
F1A C26A C22A 111.8(15) . . ?
F1A C26A F3A 105.5(15) . . ?
F1A C26A F2A 107.7(17) . . ?
F3A C26A C22A 111.1(15) . . ?
F2A C26A C22A 112.4(15) . . ?
F2A C26A F3A 108.0(15) . . ?
F4A C27A C24A 113.1(12) . . ?
F6A C27A C24A 112.6(14) . . ?
F6A C27A F4A 106.5(13) . . ?
F5A C27A C24A 113.5(14) . . ?
F5A C27A F4A 106.8(14) . . ?
F5A C27A F6A 103.6(15) . . ?
C25A C20A B1 123.8(19) . . ?
C21A C20A B1 122.2(16) . . ?
C21A C20A C25A 111.4(18) . . ?
C24A C23A H23A 121.3 . . ?
C22A C23A C24A 117.4(19) . . ?
C22A C23A H23A 121.3 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 P1 C7 C7 29.7(9) . . . 2_655 ?
Rh1 P1 C8 C13 180.0(16) . . . . ?
Rh1 P1 C8 C9 53(2) . . . . ?
Rh1 P1 C8A C9A 44(3) . . . . ?
Rh1 P1 C8A C13A 170(2) . . . . ?
Rh1 P1 C14A C19A 48(3) . . . . ?
Rh1 P1 C14A C15A -80(3) . . . . ?
Rh1 C1 C2 C3 -51.3(16) . . . . ?
Rh1 C3 C4 C5 -34(2) . . . . ?
P1 C8 C9 C10 -171.9(17) . . . . ?
P1 C8A C13A C12A 173(3) . . . . ?
P1 C14A C15A C16A -176(2) . . . . ?
P1 C14 C15 C16 175.4(16) . . . . ?
C20 C25 C24 C23 6(5) . . . . ?
C20 C25 C24 C27 -175(3) . . . . ?
C22 C23 C24 C25 -3(4) . . . . ?
C22 C23 C24 C27 177(2) . . . . ?
C28 C29 C30 C31 6(6) . . . . ?
C28 C29 C30 C34 -179(3) . . . . ?
C21 C20 B1 C28 -31(4) . . . . ?
C21 C20 C25 C24 -9(6) . . . . ?
C21 C22 C23 C24 3(4) . . . . ?
C21 C22 C26 F2 143(3) . . . . ?
C21 C22 C26 F1 22(3) . . . . ?
C21 C22 C26 F3 -99(3) . . . . ?
B1 C20 C21 C22 177(3) . . . . ?
B1 C20 C25 C24 -177(3) . . . . ?
B1 C28 C29 C30 -171(4) . . . . ?
B1 C28 C33 C32 170(4) . . . . ?
C25 C20 C21 C22 8(6) . . . . ?
C25 C20 B1 C28 138(4) . . . . ?
C25 C24 C27 F5 -163(2) . . . . ?
C25 C24 C27 F4 -45(3) . . . . ?
C25 C24 C27 F6 75(3) . . . . ?
C23 C22 C21 C20 -6(5) . . . . ?
C23 C22 C26 F2 -37(3) . . . . ?
C23 C22 C26 F1 -157(3) . . . . ?
C23 C22 C26 F3 81(3) . . . . ?
C23 C24 C27 F5 17(3) . . . . ?
C23 C24 C27 F4 135(2) . . . . ?
C23 C24 C27 F6 -106(2) . . . . ?
C29 C28 B1 C20 -35(5) . . . . ?
C29 C28 C33 C32 -1(6) . . . . ?
C29 C30 C31 C32 -9(5) . . . . ?
C29 C30 C34 F8 -67(3) . . . . ?
C29 C30 C34 F9 51(3) . . . . ?
C29 C30 C34 F7 170(3) . . . . ?
C26 C22 C21 C20 175(3) . . . . ?
C26 C22 C23 C24 -178(2) . . . . ?
C7 P1 C8 C13 57(2) . . . . ?
C7 P1 C8 C9 -70.1(19) . . . . ?
C7 P1 C8A C9A -78(3) . . . . ?
C7 P1 C8A C13A 48(3) . . . . ?
C7 P1 C14A C19A 170(2) . . . . ?
C7 P1 C14A C15A 42(3) . . . . ?
C33 C28 B1 C20 156(4) . . . . ?
C33 C28 C29 C30 -1(6) . . . . ?
C33 C32 C31 C30 7(4) . . . . ?
C33 C32 C35 F12 -59(3) . . . . ?
C33 C32 C35 F11 60(3) . . . . ?
C33 C32 C35 F10 -179(2) . . . . ?
C31 C30 C34 F8 108(3) . . . . ?
C31 C30 C34 F9 -134(3) . . . . ?
C31 C30 C34 F7 -15(4) . . . . ?
C31 C32 C33 C28 -2(5) . . . . ?
C31 C32 C35 F12 119.2(19) . . . . ?
C31 C32 C35 F11 -121.5(18) . . . . ?
C31 C32 C35 F10 -1(2) . . . . ?
C34 C30 C31 C32 176(2) . . . . ?
C35 C32 C33 C28 176(4) . . . . ?
C35 C32 C31 C30 -172(2) . . . . ?
C6 C1 C2 C3 56(3) . . . . ?
C1 C6 C5 C4 54(3) . . . . ?
C1 C2 C3 Rh1 53.3(17) . . . . ?
C1 C2 C3 C4 -55(2) . . . . ?
C2 C3 C4 C5 53(3) . . . . ?
C3 C4 C5 C6 -54(3) . . . . ?
C5 C6 C1 Rh1 29(2) . . . . ?
C5 C6 C1 C2 -55(3) . . . . ?
C10 C11 C12 C13 -59(3) . . . . ?
C11 C10 C9 C8 -59(2) . . . . ?
C11 C12 C13 C8 58(3) . . . . ?
C12 C13 C8 P1 175.8(19) . . . . ?
C12 C13 C8 C9 -57(3) . . . . ?
C13 C8 C9 C10 57(3) . . . . ?
C8 P1 C7 C7 155.0(11) . . . 2_655 ?
C9 C10 C11 C12 60(2) . . . . ?
C12A C11A C10A C9A 52(3) . . . . ?
C11A C12A C13A C8A 53(4) . . . . ?
C11A C10A C9A C8A -57(3) . . . . ?
C10A C9A C8A P1 -174(2) . . . . ?
C10A C9A C8A C13A 60(4) . . . . ?
C9A C8A C13A C12A -58(4) . . . . ?
C8A P1 C7 C7 149.0(14) . . . 2_655 ?
C8A P1 C14A C19A -69(3) . . . . ?
C8A P1 C14A C15A 162(3) . . . . ?
C13A C12A C11A C10A -50(4) . . . . ?
C19A C14A C15A C16A 54(3) . . . . ?
C14A P1 C7 C7 -92.8(16) . . . 2_655 ?
C14A P1 C8A C9A 165(3) . . . . ?
C14A P1 C8A C13A -69(3) . . . . ?
C14A C19A C18A C17A 57(3) . . . . ?
C14A C15A C16A C17A -54(3) . . . . ?
C15A C16A C17A C18A 55(3) . . . . ?
C16A C17A C18A C19A -57(3) . . . . ?
C18A C19A C14A P1 173.8(19) . . . . ?
C18A C19A C14A C15A -55(3) . . . . ?
C19 C14 C15 C16 56(3) . . . . ?
C14 P1 C7 C7 -97.3(12) . . . 2_655 ?
C14 P1 C8 C13 -55(2) . . . . ?
C14 P1 C8 C9 178(2) . . . . ?
C14 C19 C18 C17 56(3) . . . . ?
C14 C15 C16 C17 -60(3) . . . . ?
C15 C16 C17 C18 61(2) . . . . ?
C16 C17 C18 C19 -58(3) . . . . ?
C18 C19 C14 P1 -174.2(18) . . . . ?
C18 C19 C14 C15 -55(3) . . . . ?
C33A C32A C35A F11A 57(3) . . . . ?
C33A C32A C35A F12A -63(3) . . . . ?
C33A C32A C35A F10A 177(3) . . . . ?
C33A C32A C31A C30A -6(5) . . . . ?
C32A C33A C28A B1 -176(5) . . . . ?
C32A C33A C28A C29A 6(7) . . . . ?
C30A C29A C28A B1 179(4) . . . . ?
C30A C29A C28A C33A -3(7) . . . . ?
C29A C30A C34A F8A -39(4) . . . . ?
C29A C30A C34A F9A 81(4) . . . . ?
C29A C30A C34A F7A -158(3) . . . . ?
C29A C30A C31A C32A 9(5) . . . . ?
C34A C30A C29A C28A -178(4) . . . . ?
C34A C30A C31A C32A -178(3) . . . . ?
C35A C32A C31A C30A 172(3) . . . . ?
C28A B1 C28A C33A -100(5) 2_656 . . . ?
C28A B1 C28A C29A 77(4) 2_656 . . . ?
C28A B1 C20A C25A 50(5) 2_656 . . . ?
C28A B1 C20A C25A 163(4) . . . . ?
C28A B1 C20A C21A -150(4) 2_656 . . . ?
C28A B1 C20A C21A -37(5) . . . . ?
C28A C33A C32A C35A 180(4) . . . . ?
C28A C33A C32A C31A -2(6) . . . . ?
C31A C32A C35A F11A -122(2) . . . . ?
C31A C32A C35A F12A 119(2) . . . . ?
C31A C32A C35A F10A -1(3) . . . . ?
C31A C30A C29A C28A -4(6) . . . . ?
C31A C30A C34A F8A 148(4) . . . . ?
C31A C30A C34A F9A -92(4) . . . . ?
C31A C30A C34A F7A 29(4) . . . . ?
C25A C24A C27A F4A -38(3) . . . . ?
C25A C24A C27A F6A 83(3) . . . . ?
C25A C24A C27A F5A -160(2) . . . . ?
C25A C24A C23A C22A 2(4) . . . . ?
C24A C25A C20A B1 173(3) . . . . ?
C24A C25A C20A C21A 11(5) . . . . ?
C22A C21A C20A B1 -173(3) . . . . ?
C22A C21A C20A C25A -11(6) . . . . ?
C21A C22A C26A F1A 41(3) . . . . ?
C21A C22A C26A F3A -76(3) . . . . ?
C21A C22A C26A F2A 163(3) . . . . ?
C21A C22A C23A C24A -2(4) . . . . ?
C26A C22A C21A C20A -178(3) . . . . ?
C26A C22A C23A C24A -177(2) . . . . ?
C27A C24A C23A C22A 180(3) . . . . ?
C20A B1 C28A C33A 21(6) 2_656 . . . ?
C20A B1 C28A C33A 144(5) . . . . ?
C20A B1 C28A C29A -161(4) 2_656 . . . ?
C20A B1 C28A C29A -38(5) . . . . ?
C20A B1 C20A C25A -76(4) 2_656 . . . ?
C20A B1 C20A C21A 84(3) 2_656 . . . ?
C20A C25A C24A C27A 175(3) . . . . ?
C20A C25A C24A C23A -7(5) . . . . ?
C23A C24A C27A F4A 144(2) . . . . ?
C23A C24A C27A F6A -95(2) . . . . ?
C23A C24A C27A F5A 22(3) . . . . ?
C23A C22A C21A C20A 7(5) . . . . ?
C23A C22A C26A F1A -144(3) . . . . ?
C23A C22A C26A F3A 99(3) . . . . ?
C23A C22A C26A F2A -22(3) . . . . ?
_shelx_res_file
;
TITL 206aim17_a.res in C2/c
206aim17.res
created by SHELXL-2018/1 at 20:24:34 on 15-Jan-2019
REM Old TITL 206aim17 in C2/m
REM SHELXT solution in C2/c
REM R1 0.244, Rweak 0.294, Alpha 0.092, Orientation as input
REM Formula found by SHELXT: C71 B4 F14 P2 Rh
CELL 1.54184 19.173577 17.651211 19.760062 90 91.086 90
ZERR 4 0.000783 0.000811 0.001195 0 0.0046 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H B F P Rh
UNIT 256 288 4 96 8 4
SADI C6 C1 C1 C2 C2 C3 C3 C4 C4 C5 C5 C6
SADI 0.04 C6 C4 C2 C4 C1 C5 C1 C3 C3 C5 C6 C2
SADI C10 C11 C11 C12 C12 C13 C13 C8 C8 C9 C9 C10
SADI 0.04 C10 C8 C12 C8 C11 C9 C11 C13 C13 C9 C10 C12
SADI C12A C11A C11A C10A C10A C9A C9A C8A C8A C13A C13A C12A
SADI 0.04 C12A C8A C10A C8A C11A C13A C11A C9A C9A C13A C12A C10A
SADI C19A C14A C14A C15A C15A C16A C16A C17A C17A C18A C18A C19A
SADI 0.04 C19A C17A C15A C17A C14A C18A C14A C16A C16A C18A C19A C15A
SADI C19 C14 C14 C15 C15 C16 C16 C17 C17 C18 C18 C19
SADI 0.04 C19 C17 C15 C17 C14 C18 C14 C16 C16 C18 C19 C15
SADI C28 B1 C28A B1 C20A B1 C20 B1
SADI C33A C28A C33 C28 C33A C32A C33 C32 C29 C28 C29A C28A C30A C29A C30 =
C29 C31 C30 C31A C30A C32 C31 C32A C31A C23A C22A C23 C22 C24 C23 C24A C23A =
C25 C24 C25A C24A C25 C20 C25A C20A C21 C20 C21A C20A C22A C21A C22 C21
SADI C34 C30 C35A C32A C35 C32 C34A C30A C27A C24A C27 C24 C26 C22 C26A C22A
SADI C34 F8 C34 F9 C34 F7 C34A F8A C34A F9A C34A F7A C35 F12 C35 F11 C35 =
F10 C35A F11A C35A F12A C35A F10A C26 F2 C26 F1 C26 F3 C27 F5 C27 F4 C27 F6 =
C27 F5 C27 F4 C27 F6 C26A F1A C26A F3A C26A F2A C27A F4A C27A F6A C27A F5A
SADI 0.04 F8 F9 F8 F7 F9 F7 F7A F8A F9A F8A F7A F9A F11 F12 F11 F10 F12 F10 =
F11A F12A F11A F10A F12A F10A F2 F1 F2 F3 F1 F3 F5 F4 F5 F6 F4 F6 F1A F3A =
F1A F2A F3A F2A F4A F6A F4A F5A F6A F5A
SADI 0.04 C22A F1A C22A F3A C22A F2A C24A F4A C24A F6A C24A F5A C22 F1 C22 =
F3 C22 F2 C24 F4 C24 F6 C24 F5 C30 F7 C30 F8 C30 F9 C32 F10 C32 F11 C32 F12 =
C30A F7A C30A F8A C30A F9A C32A F10A C32A F11A C32A F12A
SIMU C6 C1 C2 C3 C4 C5
SIMU P1 C10 C11 C12 C13 C8 C9
SIMU P1 C12A C11A C10A C9A C8A C13A
SIMU P1 C19A C14A C15A C16A C17A C18A
SIMU P1 C19 C14 C15 C16 C17 C18
SIMU B1 C28A C33A C29A C32A C30A C35A C31A C34A F11A F12A F10A F8A F9A F7A
SIMU B1 C25 F2 C26 F1 C22 F3 C21 C23 C20 C24 C27 F5 F4 F6
SIMU 0.02 0.04 2 B1 F2A C26A F1A C22A C21A C20A C25A C24A C23A C27A F5A F4A =
F6A F3A
SIMU B1 C28 C29 C30 F8 C34 F9 F7 C31 C32 C33 C35 F12 F11 F10
RIGU C6 C1 C2 C3 C4 C5
RIGU P1 C10 C11 C12 C13 C8 C9
RIGU P1 C12A C11A C10A C9A C8A C13A
RIGU P1 C19A C14A C15A C16A C17A C18A
RIGU P1 C19 C14 C15 C16 C17 C18
RIGU B1 C28A C33A C29A C32A C30A C35A C31A C34A F11A F12A F10A F8A F9A F7A
RIGU B1 C25 F2 C26 F1 C22 F3 C21 C23 C20 C24 C27 F5 F4 F6
RIGU B1 F2A C26A F1A C22A C21A C20A C25A C24A C23A C27A F5A F4A F6A F3A
RIGU B1 C28 F8 C34 F9 C30 F7 C29 C31 C32 C33 C35 F12 F11 F10
L.S. 20
PLAN 20
SIZE 0.22 0.2 0.2
BIND Rh1 C1
BIND Rh1 C3
BIND Rh1 H1A
BIND Rh1 H3A
BOND $H
conf
list 4
fmap 2
acta
SHEL 999 0.82
REM
REM
REM
WGHT 0.025500 116.995193
FVAR 0.13808 0.54645 0.53468 0.49465
RH1 6 0.500000 0.712538 0.250000 10.50000 0.04067 0.05653 =
0.06296 0.00000 0.00925 0.00000
P1 5 0.482091 0.803655 0.322983 11.00000 0.02531 0.05917 =
0.05835 0.00014 -0.00205 0.00011
PART -1
F2 4 0.448970 0.595763 0.481634 41.00000 0.08224 0.11844 =
0.03624 -0.01678 -0.01267 -0.01638
F1 4 0.371613 0.640961 0.544834 41.00000 0.05264 0.12314 =
0.06500 -0.02608 -0.03266 0.00839
F8 4 0.418791 0.965037 0.548640 31.00000 0.12225 0.08049 =
0.13217 0.03459 -0.04122 -0.00099
F5 4 0.695010 0.593133 0.555872 41.00000 0.04354 0.13751 =
0.05846 0.00004 0.01046 0.02876
F9 4 0.353335 0.870097 0.531974 31.00000 0.06308 0.09466 =
0.07681 -0.00217 -0.00916 0.00531
C20 1 0.517453 0.705507 0.688886 41.00000 0.02861 0.06947 =
0.02483 0.00878 0.00361 0.00518
C22 1 0.485543 0.632433 0.591084 41.00000 0.03686 0.07011 =
0.02732 0.00559 -0.00231 -0.00142
C28 1 0.435852 0.822804 0.725223 31.00000 0.02427 0.05591 =
0.05741 -0.00972 -0.01067 0.00296
C21 1 0.465853 0.680370 0.643181 41.00000 0.02904 0.08645 =
0.02956 0.00221 0.00923 -0.00281
AFIX 43
H21 2 0.419644 0.695319 0.647530 41.00000 -1.20000
AFIX 0
PART 0
B1 3 0.500000 0.766207 0.750000 10.50000 0.02351 0.05286 =
0.05006 0.00000 -0.00178 0.00000
PART -1
F12 4 0.263494 0.892668 0.844512 31.00000 0.07179 0.08707 =
0.13749 -0.00057 0.04053 0.01772
C25 1 0.587975 0.690491 0.676515 41.00000 0.02865 0.06262 =
0.04358 0.00389 0.00230 0.00177
AFIX 43
H25 2 0.622540 0.712851 0.703449 41.00000 -1.20000
AFIX 0
C23 1 0.555030 0.614614 0.580276 41.00000 0.03917 0.05393 =
0.03771 0.00336 0.00375 0.00155
AFIX 43
H23 2 0.567026 0.584287 0.543812 41.00000 -1.20000
AFIX 0
C29 1 0.424297 0.849044 0.658881 31.00000 0.03543 0.04178 =
0.05439 -0.01788 -0.01605 0.00229
AFIX 43
H29 2 0.450112 0.829028 0.623745 31.00000 -1.20000
AFIX 0
C24 1 0.606360 0.642125 0.623934 41.00000 0.02797 0.06124 =
0.04521 0.00537 -0.00165 0.00795
C26 1 0.429811 0.600517 0.545485 41.00000 0.04961 0.08512 =
0.04523 -0.00442 -0.00507 -0.00692
PART 0
C7 1 0.505325 0.896136 0.287851 11.00000 0.05628 0.05796 =
0.07445 -0.00080 -0.00099 -0.00336
AFIX 23
H7A 2 0.476605 0.935174 0.307752 11.00000 -1.20000
H7B 2 0.553726 0.907387 0.298930 11.00000 -1.20000
AFIX 0
PART -1
C30 1 0.374649 0.904651 0.645179 31.00000 0.06412 0.06388 =
0.08451 -0.00475 -0.02189 0.02487
F11 4 0.341039 0.976104 0.866392 31.00000 0.06975 0.11885 =
0.09983 -0.02882 -0.01241 0.02476
F10 4 0.258471 0.999368 0.796276 31.00000 0.06800 0.09084 =
0.11924 0.00005 -0.00387 0.04450
F4 4 0.724410 0.679604 0.620988 41.00000 0.03884 0.09961 =
0.16152 -0.00339 0.01259 -0.00081
F3 4 0.412231 0.530015 0.561744 41.00000 0.08919 0.08325 =
0.09459 -0.00910 -0.01590 -0.03189
F6 4 0.703131 0.571414 0.661960 41.00000 0.04590 0.12433 =
0.08148 0.03695 0.00426 0.04147
C32 1 0.347028 0.915062 0.761763 31.00000 0.02861 0.06057 =
0.08515 -0.01061 -0.01075 0.00726
C33 1 0.395536 0.857587 0.774724 31.00000 0.03265 0.06797 =
0.05645 -0.00565 -0.01063 0.01101
AFIX 43
H33 2 0.401451 0.841330 0.819232 31.00000 -1.20000
AFIX 0
F7 4 0.308547 0.972809 0.564170 31.00000 0.15075 0.19104 =
0.08522 -0.00416 -0.03064 0.12253
C31 1 0.338473 0.942781 0.696016 31.00000 0.04692 0.05097 =
0.09725 0.00292 -0.01021 0.01334
AFIX 43
H31 2 0.310244 0.984393 0.686368 31.00000 -1.20000
AFIX 0
C27 1 0.681265 0.621305 0.615375 41.00000 0.02862 0.08898 =
0.05028 0.00797 -0.00307 0.01484
C34 1 0.363747 0.929134 0.573115 31.00000 0.08851 0.07452 =
0.09172 0.00294 -0.03442 0.02558
C35 1 0.302873 0.945693 0.816110 31.00000 0.04322 0.07322 =
0.09568 -0.00314 -0.00297 0.02094
C6 1 0.444779 0.539779 0.310855 10.50000 0.10039 0.08233 =
0.08156 0.02082 0.00317 -0.00241
AFIX 23
H6A 2 0.412215 0.552549 0.346054 10.50000 -1.20000
H6B 2 0.456314 0.486481 0.315284 10.50000 -1.20000
AFIX 0
C1 1 0.510193 0.586572 0.319917 10.50000 0.08522 0.07546 =
0.06156 0.01066 -0.00061 0.01481
AFIX 23
H1B 2 0.532919 0.573598 0.362635 10.50000 -1.20000
H1A 2 0.497929 0.639857 0.321303 10.50000 -1.20000
AFIX 0
C2 1 0.560555 0.572767 0.262144 10.50000 0.07825 0.08801 =
0.09141 -0.01254 0.00778 0.01549
AFIX 23
H2A 2 0.576645 0.520693 0.263952 10.50000 -1.20000
H2B 2 0.600875 0.605461 0.268055 10.50000 -1.20000
AFIX 0
C3 1 0.526565 0.587945 0.192735 10.50000 0.07959 0.09527 =
0.07214 -0.02699 0.02447 0.01439
AFIX 23
H3A 2 0.515731 0.641427 0.188435 10.50000 -1.20000
H3B 2 0.558820 0.574626 0.157425 10.50000 -1.20000
AFIX 0
C4 1 0.460223 0.541760 0.184327 10.50000 0.12241 0.10373 =
0.07598 -0.00641 -0.01191 -0.01730
AFIX 23
H4A 2 0.436858 0.555865 0.142218 10.50000 -1.20000
H4B 2 0.472179 0.488464 0.181607 10.50000 -1.20000
AFIX 0
C5 1 0.410863 0.553722 0.242383 10.50000 0.09289 0.09928 =
0.08846 0.01342 -0.00931 -0.02256
AFIX 23
H5A 2 0.393418 0.605285 0.240740 10.50000 -1.20000
H5B 2 0.371307 0.519899 0.236735 10.50000 -1.20000
AFIX 0
C10 1 0.650947 0.764784 0.457619 21.00000 0.02474 0.11771 =
0.05038 -0.00427 -0.00966 0.00687
AFIX 23
H10A 2 0.633434 0.717580 0.475819 21.00000 -1.20000
H10B 2 0.700247 0.758509 0.448996 21.00000 -1.20000
AFIX 0
C11 1 0.640684 0.829043 0.509237 21.00000 0.03150 0.12273 =
0.03569 -0.00050 -0.00832 -0.00193
AFIX 23
H11A 2 0.666212 0.817465 0.550809 21.00000 -1.20000
H11B 2 0.658792 0.876089 0.491268 21.00000 -1.20000
AFIX 0
C12 1 0.562820 0.838110 0.524098 21.00000 0.02952 0.11190 =
0.03938 -0.00037 -0.00822 -0.00489
AFIX 23
H12A 2 0.556481 0.878649 0.556547 21.00000 -1.20000
H12B 2 0.545045 0.791655 0.543529 21.00000 -1.20000
AFIX 0
C13 1 0.522192 0.856504 0.457798 21.00000 0.02899 0.07918 =
0.02810 -0.01059 -0.00382 -0.00508
AFIX 23
H13A 2 0.472921 0.861254 0.467230 21.00000 -1.20000
H13B 2 0.538177 0.904579 0.440065 21.00000 -1.20000
AFIX 0
C8 1 0.532559 0.794184 0.404481 21.00000 0.02010 0.06350 =
0.03775 -0.00276 -0.00453 -0.00005
AFIX 13
H8 2 0.517035 0.746802 0.425206 21.00000 -1.20000
AFIX 0
C9 1 0.611389 0.784028 0.390617 21.00000 0.02304 0.10024 =
0.04760 -0.00864 -0.00161 0.00687
AFIX 23
H9A 2 0.617777 0.743532 0.358135 21.00000 -1.20000
H9B 2 0.629990 0.830314 0.371606 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C12A 1 0.571414 0.827958 0.512271 -21.00000 0.04922 0.12328 =
0.06876 -0.02041 0.00549 0.00271
AFIX 23
H12C 2 0.576008 0.872936 0.540205 -21.00000 -1.20000
H12D 2 0.542590 0.791989 0.536142 -21.00000 -1.20000
AFIX 0
C11A 1 0.642768 0.793793 0.502678 -21.00000 0.04362 0.09623 =
0.05736 -0.00524 -0.00175 -0.00493
AFIX 23
H11C 2 0.660019 0.774248 0.545713 -21.00000 -1.20000
H11D 2 0.674550 0.833127 0.488278 -21.00000 -1.20000
AFIX 0
C10A 1 0.642249 0.730511 0.451019 -21.00000 0.03743 0.09514 =
0.05534 -0.00429 -0.00233 -0.00146
AFIX 23
H10C 2 0.617210 0.687412 0.468928 -21.00000 -1.20000
H10D 2 0.689813 0.714692 0.442905 -21.00000 -1.20000
AFIX 0
C9A 1 0.607878 0.755088 0.384093 -21.00000 0.02895 0.09475 =
0.05154 -0.00604 -0.00140 -0.00081
AFIX 23
H9AA 2 0.606772 0.712852 0.352686 -21.00000 -1.20000
H9AB 2 0.634627 0.795723 0.364121 -21.00000 -1.20000
AFIX 0
C8A 1 0.533470 0.782200 0.397182 -21.00000 0.03606 0.09356 =
0.05378 -0.00040 0.00460 0.00517
AFIX 13
H8A 2 0.509742 0.740769 0.420412 -21.00000 -1.20000
AFIX 0
C13A 1 0.535152 0.849130 0.445773 -21.00000 0.04244 0.10100 =
0.07898 -0.01526 0.00662 0.01098
AFIX 23
H13C 2 0.559605 0.891091 0.425201 -21.00000 -1.20000
H13D 2 0.487838 0.865386 0.454491 -21.00000 -1.20000
AFIX 0
C19A 1 0.363700 0.731864 0.365445 -21.00000 0.02600 0.10432 =
0.05889 0.00113 0.00161 -0.00356
AFIX 23
H19A 2 0.393400 0.708397 0.399757 -21.00000 -1.20000
H19B 2 0.362596 0.699049 0.326063 -21.00000 -1.20000
AFIX 0
C14A 1 0.394305 0.809296 0.345976 -21.00000 0.01886 0.08128 =
0.04265 -0.00889 0.01124 0.01404
AFIX 13
H14A 2 0.393832 0.839899 0.387345 -21.00000 -1.20000
AFIX 0
C15A 1 0.346073 0.850435 0.294994 -21.00000 0.02383 0.09513 =
0.04583 -0.01075 -0.00434 0.01135
AFIX 23
H15A 2 0.345296 0.822766 0.252573 -21.00000 -1.20000
H15B 2 0.364660 0.900548 0.286352 -21.00000 -1.20000
AFIX 0
C16A 1 0.270992 0.857972 0.320558 -21.00000 0.02355 0.12280 =
0.06042 -0.01075 -0.00847 0.00709
AFIX 23
H16A 2 0.270617 0.891637 0.359349 -21.00000 -1.20000
H16B 2 0.241579 0.880003 0.285258 -21.00000 -1.20000
AFIX 0
C17A 1 0.241654 0.780434 0.340705 -21.00000 0.02516 0.12736 =
0.07174 -0.01264 -0.00141 -0.00305
AFIX 23
H17A 2 0.195743 0.787156 0.359605 -21.00000 -1.20000
H17B 2 0.236687 0.748930 0.300682 -21.00000 -1.20000
AFIX 0
C18A 1 0.289198 0.740408 0.392741 -21.00000 0.02692 0.14275 =
0.06234 0.00909 0.00853 -0.01125
AFIX 23
H18A 2 0.270340 0.690752 0.402762 -21.00000 -1.20000
H18B 2 0.290776 0.769469 0.434405 -21.00000 -1.20000
AFIX 0
PART 0
PART -1
C19 1 0.371045 0.739391 0.395320 21.00000 0.03515 0.10738 =
0.07401 0.01653 0.00217 -0.00519
AFIX 23
H19C 2 0.380767 0.695382 0.367654 21.00000 -1.20000
H19D 2 0.401073 0.737049 0.435327 21.00000 -1.20000
AFIX 0
C14 1 0.387649 0.811470 0.355302 21.00000 0.02944 0.08191 =
0.04872 -0.00674 -0.00318 0.00157
AFIX 13
H14 2 0.383748 0.855791 0.384859 21.00000 -1.20000
AFIX 0
C15 1 0.337383 0.819946 0.294348 21.00000 0.02974 0.10925 =
0.06157 0.01587 -0.01146 -0.01232
AFIX 23
H15C 2 0.344341 0.778511 0.262944 21.00000 -1.20000
H15D 2 0.346894 0.867031 0.270952 21.00000 -1.20000
AFIX 0
C16 1 0.261167 0.819676 0.318352 21.00000 0.03235 0.10639 =
0.07691 0.01282 -0.00644 -0.00612
AFIX 23
H16C 2 0.253764 0.861983 0.348711 21.00000 -1.20000
H16D 2 0.229599 0.825214 0.279727 21.00000 -1.20000
AFIX 0
C17 1 0.246132 0.745339 0.354886 21.00000 0.03659 0.10332 =
0.06468 0.00838 -0.00154 -0.00512
AFIX 23
H17C 2 0.252991 0.703108 0.324314 21.00000 -1.20000
H17D 2 0.197994 0.744657 0.369112 21.00000 -1.20000
AFIX 0
C18 1 0.294783 0.737145 0.416684 21.00000 0.03579 0.13399 =
0.06872 0.01918 -0.00043 -0.00531
AFIX 23
H18C 2 0.285463 0.689537 0.439303 21.00000 -1.20000
H18D 2 0.286112 0.777942 0.448319 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C33A 1 0.385392 0.845736 0.786641 -31.00000 0.02745 0.07052 =
0.05670 0.00022 -0.00199 0.00905
AFIX 43
H33A 2 0.390497 0.827761 0.830698 -31.00000 -1.20000
AFIX 0
C32A 1 0.329254 0.892770 0.769936 -31.00000 0.02396 0.06812 =
0.08028 0.00114 -0.01155 0.00583
C30A 1 0.374222 0.910370 0.657163 -31.00000 0.05369 0.06950 =
0.07370 0.00291 -0.01914 0.01891
C29A 1 0.427510 0.860170 0.674869 -31.00000 0.03637 0.04447 =
0.03937 -0.01743 -0.01448 0.00180
AFIX 43
H29A 2 0.460744 0.849226 0.642618 -31.00000 -1.20000
AFIX 0
C34A 1 0.371895 0.941367 0.586689 -31.00000 0.07444 0.07472 =
0.08008 0.00833 -0.02891 0.01265
F8A 4 0.434603 0.957760 0.562263 -31.00000 0.08594 0.08013 =
0.11584 0.02315 -0.00130 0.03024
F9A 4 0.343520 0.893604 0.542070 -31.00000 0.22440 0.11330 =
0.08813 0.03216 -0.08302 -0.05395
F7A 4 0.336432 1.005437 0.582609 -31.00000 0.07780 0.09049 =
0.17910 0.06082 -0.00120 0.02897
F11A 4 0.311543 0.942869 0.878676 -31.00000 0.05753 0.17676 =
0.10386 -0.03835 -0.01277 0.03777
F12A 4 0.247994 0.849885 0.847928 -31.00000 0.08856 0.10279 =
0.15307 0.01412 0.06142 0.01946
C35A 1 0.279828 0.911266 0.825091 -31.00000 0.03540 0.09105 =
0.09422 0.00283 -0.00406 0.02053
F10A 4 0.229946 0.958814 0.805193 -31.00000 0.04976 0.10902 =
0.09802 0.00002 -0.00370 0.03678
C28A 1 0.434156 0.825147 0.738221 -31.00000 0.02546 0.05615 =
0.04454 -0.00726 -0.01174 0.00024
C31A 1 0.321637 0.922162 0.704724 -31.00000 0.04181 0.05789 =
0.09240 0.00731 -0.01066 0.01553
AFIX 43
H31A 2 0.281851 0.949523 0.692684 -31.00000 -1.20000
AFIX 0
C25A 1 0.581764 0.674276 0.677305 -41.00000 0.03300 0.05027 =
0.04862 0.00295 -0.01174 0.01142
AFIX 43
H25A 2 0.617464 0.683532 0.708738 -41.00000 -1.20000
AFIX 0
C24A 1 0.593734 0.622756 0.625395 -41.00000 0.03674 0.05576 =
0.05564 -0.00237 -0.00049 0.01053
C22A 1 0.475871 0.631806 0.589095 -41.00000 0.04327 0.03820 =
0.06845 -0.00275 -0.00751 -0.00161
C21A 1 0.466742 0.682941 0.641383 -41.00000 0.03103 0.02679 =
0.07113 0.00060 -0.00912 0.00155
AFIX 43
H21A 2 0.421337 0.699131 0.648645 -41.00000 -1.20000
AFIX 0
C26A 1 0.416048 0.606295 0.544702 -41.00000 0.05267 0.07900 =
0.07515 -0.01843 -0.00838 -0.01085
F1A 4 0.373927 0.662898 0.528493 -41.00000 0.07862 0.12374 =
0.07486 -0.01637 -0.03526 0.01956
F3A 4 0.376642 0.556225 0.576422 -41.00000 0.09329 0.13338 =
0.15426 0.00775 -0.01222 -0.07271
F2A 4 0.437045 0.575064 0.487724 -41.00000 0.08718 0.13107 =
0.08632 -0.05164 -0.01333 -0.00802
F4A 4 0.715780 0.637179 0.631577 -41.00000 0.03472 0.10143 =
0.19078 -0.03819 0.01813 0.01239
C27A 1 0.664479 0.588602 0.618468 -41.00000 0.04320 0.07891 =
0.07910 -0.00703 0.00565 0.01630
F6A 4 0.674689 0.530326 0.659156 -41.00000 0.05672 0.12536 =
0.17314 0.06185 0.01813 0.04556
F5A 4 0.675530 0.560562 0.558153 -41.00000 0.06974 0.18237 =
0.10364 -0.05744 0.00677 0.04980
C20A 1 0.518498 0.712737 0.684328 -41.00000 0.02532 0.02959 =
0.05422 0.00550 -0.00480 0.00157
C23A 1 0.540973 0.599656 0.581332 -41.00000 0.04779 0.04853 =
0.05599 -0.00260 -0.00421 0.00255
AFIX 43
H23A 2 0.548994 0.563896 0.547803 -41.00000 -1.20000
AFIX 0
HKLF 4
REM 206aim17_a.res in C2/c
REM R1 = 0.1031 for 5800 Fo >