data_rk95_sq
# start Validation Reply Form
_vrf_PLAT936_rk95_sq
;
PROBLEM: The Embedded .res File Includes a DAMP Command . 700.0 Report
RESPONSE: The data for this structure were collected more than once. This is
the best data set. There is very strong ambiguity regarding if the structure
is centrosymmetric or non-cetrosymmetric. The structure was refined in both
ways as P21 and P21/c. Finally the cetrosymmetric option was elected although
not ideal. This lead to problems modeling the different guest conformations
inside the cage and the need to use the DAMP function to help convergence.
The data were collected immediately after dipping the crystals in
paratone oil. There is a compatible data set with different cell dimensions
from the simillar crystals after sitting in the paratone oil for over 2 weeks.
;
# end Validation Reply Form
_audit_creation_method 'SHELXL-2014/7'
_shelx_SHELXL_version_number '2014/7'
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C96 H144 N36 Pd6, 1.876(C12 H14 N4), 7.692(N O3) [+ solvent]'
_chemical_formula_sum
'C118.85 H170.66 N51.31 O23.09 Pd6'
_chemical_formula_weight 3326.31
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'
'N' 'N' 0.0311 0.0180
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0492 0.0322
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Pd' 'Pd' 0.1215 3.9337
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 21/c'
_space_group_name_Hall '-P 2ybc'
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 22.2791(5)
_cell_length_b 41.4992(4)
_cell_length_c 15.0897(3)
_cell_angle_alpha 90
_cell_angle_beta 138.302(4)
_cell_angle_gamma 90
_cell_volume 9280.5(6)
_cell_formula_units_Z 2
_cell_measurement_temperature 100(2)
_cell_measurement_reflns_used 103541
_cell_measurement_theta_min 4.3590
_cell_measurement_theta_max 78.3570
_exptl_crystal_description irregular
_exptl_crystal_colour yellow
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.190
_exptl_crystal_F_000 3408
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.178
_exptl_crystal_size_mid 0.103
_exptl_crystal_size_min 0.082
_exptl_absorpt_coefficient_mu 5.127
_shelx_estimated_absorpt_T_min 0.462
_shelx_estimated_absorpt_T_max 0.679
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_correction_T_min 0.557
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (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 ?
_diffrn_ambient_temperature 100(2)
_diffrn_radiation_wavelength 1.54184
_diffrn_radiation_type CuK\a
_diffrn_source ?
_diffrn_measurement_device_type 'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 177889
_diffrn_reflns_av_unetI/netI 0.0145
_diffrn_reflns_av_R_equivalents 0.0530
_diffrn_reflns_limit_h_min -26
_diffrn_reflns_limit_h_max 26
_diffrn_reflns_limit_k_min -48
_diffrn_reflns_limit_k_max 48
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_theta_min 4.109
_diffrn_reflns_theta_max 65.088
_diffrn_reflns_theta_full 65.088
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total 15815
_reflns_number_gt 14013
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_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.
;
_computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_refine_special_details ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1487P)^2^+16.9725P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 15815
_refine_ls_number_parameters 990
_refine_ls_number_restraints 225
_refine_ls_R_factor_all 0.0878
_refine_ls_R_factor_gt 0.0826
_refine_ls_wR_factor_ref 0.2508
_refine_ls_wR_factor_gt 0.2441
_refine_ls_goodness_of_fit_ref 1.024
_refine_ls_restrained_S_all 1.052
_refine_ls_shift/su_max 0.041
_refine_ls_shift/su_mean 0.002
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
Pd1 Pd 0.43894(2) 0.33062(2) 0.70072(3) 0.08897(11) Uani 1 1 d . . . . .
N1 N 0.4825(3) 0.31015(13) 0.8660(4) 0.1106(16) Uani 1 1 d . . . . .
N2 N 0.3871(3) 0.28563(14) 0.6149(4) 0.1134(15) Uani 1 1 d . . . . .
C1 C 0.4645(5) 0.27442(18) 0.8353(6) 0.143(3) Uani 1 1 d . . . . .
H1A H 0.5162 0.2642 0.8616 0.172 Uiso 1 1 calc R U . . .
H1B H 0.4583 0.2643 0.8875 0.172 Uiso 1 1 calc R U . . .
C2 C 0.3810(4) 0.2691(2) 0.6913(5) 0.136(2) Uani 1 1 d . . . . .
H2A H 0.3726 0.2457 0.6715 0.163 Uiso 1 1 calc R U . . .
H2B H 0.3283 0.2771 0.6669 0.163 Uiso 1 1 calc R U . . .
C3 C 0.4275(4) 0.3240(3) 0.8777(6) 0.180(3) Uani 1 1 d . . . . .
H3A H 0.4456 0.3144 0.9543 0.269 Uiso 1 1 calc R U . . .
H3B H 0.3636 0.3195 0.7963 0.269 Uiso 1 1 calc R U . . .
H3C H 0.4368 0.3474 0.8903 0.269 Uiso 1 1 calc R U . . .
C4 C 0.5798(5) 0.3157(2) 0.9874(6) 0.143(3) Uani 1 1 d . . . . .
H4A H 0.5922 0.3388 1.0004 0.214 Uiso 1 1 calc R U . . .
H4B H 0.6142 0.3051 0.9780 0.214 Uiso 1 1 calc R U . . .
H4C H 0.5977 0.3066 1.0646 0.214 Uiso 1 1 calc R U . . .
C5 C 0.4469(4) 0.26983(16) 0.6133(6) 0.127(2) Uani 1 1 d . . . . .
H5A H 0.4423 0.2815 0.5520 0.190 Uiso 1 1 calc R U . . .
H5B H 0.4278 0.2474 0.5837 0.190 Uiso 1 1 calc R U . . .
H5C H 0.5095 0.2703 0.7031 0.190 Uiso 1 1 calc R U . . .
C6 C 0.2941(4) 0.2872(2) 0.4761(6) 0.134(3) Uani 1 1 d . . . . .
H6A H 0.2709 0.2652 0.4423 0.201 Uiso 1 1 calc R U . . .
H6B H 0.2950 0.2984 0.4199 0.201 Uiso 1 1 calc R U . . .
H6C H 0.2551 0.2988 0.4746 0.201 Uiso 1 1 calc R U . . .
Pd2 Pd 0.91019(2) 0.35628(2) 0.87268(4) 0.08892(14) Uani 0.9222(8) 1 d . . P A 1
N3 N 1.0185(2) 0.34009(16) 1.0633(5) 0.122(2) Uani 0.9222(8) 1 d D . P A 1
N4 N 0.9217(3) 0.31433(14) 0.8125(5) 0.121(2) Uani 0.9222(8) 1 d D . P A 1
C13 C 1.0604(4) 0.3158(3) 1.0545(8) 0.180(4) Uani 0.9222(8) 1 d D . P A 1
H13A H 1.0956 0.3263 1.0457 0.217 Uiso 0.9222(8) 1 calc R U P A 1
H13B H 1.1023 0.3027 1.1370 0.217 Uiso 0.9222(8) 1 calc R U P A 1
C14 C 0.9931(5) 0.2953(2) 0.9419(8) 0.171(4) Uani 0.9222(8) 1 d D . P A 1
H14A H 0.9635 0.2827 0.9567 0.205 Uiso 0.9222(8) 1 calc R U P A 1
H14B H 1.0226 0.2799 0.9336 0.205 Uiso 0.9222(8) 1 calc R U P A 1
C15 C 0.9883(4) 0.3273(2) 1.1179(6) 0.133(3) Uani 0.9222(8) 1 d D . P A 1
H15A H 1.0376 0.3151 1.1994 0.199 Uiso 0.9222(8) 1 calc R U P A 1
H15B H 0.9361 0.3132 1.0518 0.199 Uiso 0.9222(8) 1 calc R U P A 1
H15C H 0.9716 0.3453 1.1381 0.199 Uiso 0.9222(8) 1 calc R U P A 1
C16 C 1.0866(4) 0.3645(2) 1.1577(7) 0.156(4) Uani 0.9222(8) 1 d D . P A 1
H16A H 1.1084 0.3739 1.1262 0.235 Uiso 0.9222(8) 1 calc R U P A 1
H16B H 1.1371 0.3545 1.2451 0.235 Uiso 0.9222(8) 1 calc R U P A 1
H16C H 1.0600 0.3814 1.1653 0.235 Uiso 0.9222(8) 1 calc R U P A 1
C17 C 0.9533(4) 0.3226(3) 0.7583(6) 0.162(3) Uani 0.9222(8) 1 d D . P A 1
H17A H 0.9733 0.3030 0.7499 0.242 Uiso 0.9222(8) 1 calc R U P A 1
H17B H 1.0037 0.3378 0.8183 0.242 Uiso 0.9222(8) 1 calc R U P A 1
H17C H 0.9039 0.3326 0.6705 0.242 Uiso 0.9222(8) 1 calc R U P A 1
C18 C 0.8378(4) 0.2958(2) 0.7191(7) 0.144(3) Uani 0.9222(8) 1 d D . P A 1
H18A H 0.8487 0.2747 0.7039 0.216 Uiso 0.9222(8) 1 calc R U P A 1
H18B H 0.7921 0.3075 0.6344 0.216 Uiso 0.9222(8) 1 calc R U P A 1
H18C H 0.8164 0.2929 0.7563 0.216 Uiso 0.9222(8) 1 calc R U P A 1
Pd2A Pd 0.91751(17) 0.36345(8) 0.9166(2) 0.0500(8) Uiso 0.0778(8) 1 d . . P A 2
N3A N 1.0211(7) 0.3501(4) 1.1087(11) 0.060(10) Uiso 0.0778(8) 1 d D . P A 2
N4A N 0.9358(8) 0.3188(5) 0.8714(10) 0.051(8) Uiso 0.0778(8) 1 d D . P A 2
C13A C 1.0686(10) 0.3249(4) 1.1154(15) 0.081(16) Uiso 0.0778(8) 1 d D . P A 2
H13C H 1.1066 0.3345 1.1100 0.098 Uiso 0.0778(8) 1 calc R U P A 2
H13D H 1.1088 0.3136 1.2017 0.098 Uiso 0.0778(8) 1 calc R U P A 2
C14A C 1.0063(14) 0.3024(4) 1.0083(12) 0.044(8) Uiso 0.0778(8) 1 d D . P A 2
H14C H 0.9750 0.2906 1.0219 0.053 Uiso 0.0778(8) 1 calc R U P A 2
H14D H 1.0403 0.2865 1.0101 0.053 Uiso 0.0778(8) 1 calc R U P A 2
C15A C 0.9884(8) 0.3411(7) 1.1629(12) 0.044(8) Uiso 0.0778(8) 1 d D . P A 2
H15D H 1.0396 0.3343 1.2559 0.065 Uiso 0.0778(8) 1 calc R U P A 2
H15E H 0.9449 0.3234 1.1103 0.065 Uiso 0.0778(8) 1 calc R U P A 2
H15F H 0.9591 0.3598 1.1582 0.065 Uiso 0.0778(8) 1 calc R U P A 2
C16A C 1.0747(5) 0.3788(4) 1.177(3) 0.085(17) Uiso 0.0778(8) 1 d D . P A 2
H16D H 1.0399 0.3953 1.1697 0.127 Uiso 0.0778(8) 1 calc R U P A 2
H16E H 1.1297 0.3739 1.2707 0.127 Uiso 0.0778(8) 1 calc R U P A 2
H16F H 1.0912 0.3868 1.1358 0.127 Uiso 0.0778(8) 1 calc R U P A 2
C17A C 0.9720(8) 0.3234(9) 0.8215(12) 0.053(10) Uiso 0.0778(8) 1 d D . P A 2
H17D H 0.9226 0.3225 0.7239 0.080 Uiso 0.0778(8) 1 calc R U P A 2
H17E H 1.0158 0.3063 0.8567 0.080 Uiso 0.0778(8) 1 calc R U P A 2
H17F H 1.0018 0.3444 0.8506 0.080 Uiso 0.0778(8) 1 calc R U P A 2
C18A C 0.8549(11) 0.2983(7) 0.780(3) 0.064 Uiso 0.0778(8) 1 d D U P A 2
H18D H 0.8053 0.3101 0.6970 0.080 Uiso 0.0778(8) 1 calc R U P A 2
H18E H 0.8377 0.2924 0.8215 0.080 Uiso 0.0778(8) 1 calc R U P A 2
H18F H 0.8678 0.2787 0.7600 0.080 Uiso 0.0778(8) 1 calc R U P A 2
Pd3 Pd 0.89886(2) 0.59248(2) 1.33029(3) 0.07927(12) Uani 0.9279(10) 1 d . . P B 9
Pd3A Pd 0.8749(3) 0.59197(15) 1.3471(5) 0.0919(16) Uiso 0.0721(10) 1 d . . P B 10
N5 N 0.9395(3) 0.63975(13) 1.3782(4) 0.1075(17) Uani 1 1 d . . . . .
N6 N 1.0348(3) 0.58206(15) 1.4875(4) 0.1182(15) Uani 1 1 d . . . . .
C7 C 1.0369(5) 0.63975(17) 1.5085(8) 0.172(5) Uani 1 1 d D . . . .
H7A H 1.0637 0.6604 1.5188 0.206 Uiso 1 1 calc R U . . .
H7B H 1.0431 0.6384 1.5806 0.206 Uiso 1 1 calc R U . . .
C8 C 1.0878(4) 0.61325(18) 1.5243(8) 0.158(3) Uani 1 1 d D U . . .
H8A H 1.1495 0.6122 1.6173 0.190 Uiso 1 1 calc R U . . .
H8B H 1.0924 0.6163 1.4644 0.190 Uiso 1 1 calc R U . . .
C9 C 0.8956(5) 0.65682(19) 1.4027(6) 0.144(3) Uani 1 1 d . . . . .
H9A H 0.9179 0.6790 1.4298 0.215 Uiso 1 1 calc R U . . .
H9B H 0.9092 0.6459 1.4737 0.215 Uiso 1 1 calc R U . . .
H9C H 0.8302 0.6570 1.3210 0.215 Uiso 1 1 calc R U . . .
C10 C 0.9146(5) 0.65587(18) 1.2683(6) 0.141(3) Uani 1 1 d . . . . .
H10A H 0.9297 0.6788 1.2890 0.211 Uiso 1 1 calc R U . . .
H10B H 0.8497 0.6534 1.1866 0.211 Uiso 1 1 calc R U . . .
H10C H 0.9479 0.6462 1.2556 0.211 Uiso 1 1 calc R U . . .
C11 C 1.0633(4) 0.55984(19) 1.4497(5) 0.1182(15) Uani 1 1 d . . . . .
H11A H 1.1292 0.5603 1.5171 0.177 Uiso 1 1 calc R U . . .
H11B H 1.0361 0.5662 1.3633 0.177 Uiso 1 1 calc R U . . .
H11C H 1.0437 0.5380 1.4433 0.177 Uiso 1 1 calc R U . . .
C12 C 1.0589(5) 0.5688(3) 1.6004(6) 0.159(3) Uani 1 1 d . U . . .
H12A H 1.0309 0.5476 1.5768 0.239 Uiso 1 1 calc R U . . .
H12B H 1.0372 0.5833 1.6233 0.239 Uiso 1 1 calc R U . . .
H12C H 1.1246 0.5668 1.6771 0.239 Uiso 1 1 calc R U . . .
N7 N 0.39783(19) 0.34955(12) 0.5381(3) 0.0867(12) Uani 1 1 d . . . . .
N8 N 0.40152(19) 0.36666(11) 0.4055(3) 0.0826(12) Uani 1 1 d . . . . .
N9 N 0.80420(18) 0.37227(10) 0.6886(3) 0.0806(11) Uani 1 1 d . . . . .
N10 N 0.66097(18) 0.38270(10) 0.5031(3) 0.0780(10) Uani 1 1 d . . . . .
N11 N 0.2344(2) 0.39659(11) -0.1662(3) 0.0809(11) Uani 1 1 d . . . . .
N12 N 0.3593(2) 0.38895(11) 0.0449(3) 0.0792(11) Uani 1 1 d . . . . .
C19 C 0.5733(3) 0.38349(13) 0.8515(4) 0.0831(13) Uani 1 1 d . . . . .
H19 H 0.6155 0.3701 0.8681 0.100 Uiso 1 1 calc R U . . .
C20 C 0.4568(3) 0.39992(16) 0.7915(5) 0.1032(17) Uani 1 1 d . . . . .
H20 H 0.3993 0.4003 0.7561 0.124 Uiso 1 1 calc R U . . .
C21 C 0.5152(3) 0.42527(17) 0.8526(5) 0.1058(17) Uani 1 1 d . . . . .
H21 H 0.5065 0.4462 0.8667 0.127 Uiso 1 1 calc R U . . .
C22 C 0.8427(3) 0.52693(13) 1.2019(4) 0.0878(14) Uani 1 1 d . . . . .
H22 H 0.8582 0.5314 1.1592 0.105 Uiso 1 1 calc R U . . .
C23 C 0.8268(3) 0.53061(16) 1.3268(5) 0.1097(17) Uani 1 1 d . . . . .
H23 H 0.8301 0.5386 1.3893 0.132 Uiso 1 1 calc R U . . .
C24 C 0.7900(3) 0.50255(16) 1.2623(4) 0.1104(16) Uani 1 1 d . . . . .
H24 H 0.7621 0.4873 1.2694 0.132 Uiso 1 1 calc R U . . .
C25 C 0.8450(3) 0.39858(15) 0.9475(4) 0.0907(10) Uani 1 1 d . . . . .
H25 H 0.8110 0.3811 0.9333 0.109 Uiso 1 1 calc R U . A 2
C26 C 0.9016(3) 0.44733(17) 0.9914(5) 0.1117(18) Uani 1 1 d . . . . .
H26 H 0.9160 0.4695 1.0148 0.134 Uiso 1 1 calc R U . . .
C27 C 0.9320(3) 0.42736(18) 0.9600(6) 0.119(2) Uani 1 1 d . . . . .
H27 H 0.9705 0.4335 0.9551 0.143 Uiso 1 1 calc R U . . .
C28 C 0.6674(3) 0.43173(13) 0.9536(4) 0.0869(14) Uani 1 1 d . . . . .
C29 C 0.6957(3) 0.45750(13) 1.0359(4) 0.0877(14) Uani 1 1 d . . . . .
H29 H 0.6625 0.4637 1.0504 0.105 Uiso 1 1 calc R U . . .
C30 C 0.7719(3) 0.47397(13) 1.0962(4) 0.0905(15) Uani 1 1 d . . . . .
C31 C 0.8224(3) 0.46533(14) 1.0808(4) 0.0889(14) Uani 1 1 d . . . . .
H31 H 0.8755 0.4769 1.1243 0.107 Uiso 1 1 calc R U . . .
C32 C 0.7948(3) 0.43936(14) 1.0005(4) 0.0889(15) Uani 1 1 d . . . . .
C33 C 0.7152(3) 0.42303(14) 0.9331(4) 0.0856(13) Uani 1 1 d . . . . .
H33 H 0.6946 0.4060 0.8734 0.103 Uiso 1 1 calc R U . . .
N13 N 0.4928(2) 0.37399(11) 0.7887(3) 0.0864(11) Uani 1 1 d . . . . .
N14 N 0.5881(2) 0.41412(11) 0.8887(3) 0.0848(11) Uani 1 1 d . . . . .
N15 N 0.8980(2) 0.39693(12) 0.9364(4) 0.0938(13) Uani 1 1 d . . . . .
N16 N 0.8458(2) 0.42896(12) 0.9823(3) 0.0907(10) Uani 1 1 d . . . . .
N17 N 0.8592(2) 0.54612(12) 1.2881(3) 0.0935(13) Uani 1 1 d . . . . .
N18 N 0.8005(2) 0.50012(12) 1.1836(3) 0.0953(12) Uani 1 1 d . . . . .
C34 C 0.4466(2) 0.35087(13) 0.5203(4) 0.0805(13) Uani 1 1 d . . . . .
H34 H 0.5054 0.3420 0.5793 0.097 Uiso 1 1 calc R U . . .
C35 C 0.3187(2) 0.36483(18) 0.4322(4) 0.106(2) Uani 1 1 d . . . . .
H35 H 0.2697 0.3675 0.4180 0.128 Uiso 1 1 calc DR U . . .
C36 C 0.3213(2) 0.37547(19) 0.3514(4) 0.105(2) Uani 1 1 d . . . . .
H36 H 0.2750 0.3871 0.2708 0.126 Uiso 1 1 calc R U . . .
C37 C 0.7183(2) 0.36619(12) 0.6177(4) 0.0792(12) Uani 1 1 d . . . . .
H37 H 0.7008 0.3522 0.6451 0.095 Uiso 1 1 calc R U . . .
C38 C 0.7986(2) 0.39393(16) 0.6169(4) 0.0976(16) Uani 1 1 d . . . . .
H38 H 0.8491 0.4036 0.6442 0.117 Uiso 1 1 calc R U . . .
C39 C 0.7100(3) 0.40038(15) 0.4983(5) 0.0982(17) Uani 1 1 d . . . . .
H39 H 0.6880 0.4141 0.4285 0.118 Uiso 1 1 calc R U . . .
C40 C 0.2680(2) 0.39314(13) -0.0496(4) 0.0802(13) Uani 1 1 d . . . . .
H40 H 0.2343 0.3935 -0.0332 0.096 Uiso 1 1 calc R U . . .
C41 C 0.3803(3) 0.38898(19) -0.0180(4) 0.108(2) Uani 1 1 d . . . . .
H41 H 0.4387 0.3862 0.0216 0.130 Uiso 1 1 calc R U . . .
C42 C 0.3016(3) 0.39373(17) -0.1506(4) 0.1004(17) Uani 1 1 d . . . . .
H42 H 0.2958 0.3948 -0.2196 0.120 Uiso 1 1 calc R U . . .
C43 C 0.4378(2) 0.37306(13) 0.3596(3) 0.0766(12) Uani 1 1 d . . . . .
C44 C 0.5299(2) 0.37623(12) 0.4515(3) 0.0756(12) Uani 1 1 d . . . . .
H44 H 0.5690 0.3748 0.5443 0.091 Uiso 1 1 calc R U . . .
C45 C 0.5639(2) 0.38161(12) 0.4048(3) 0.0729(11) Uani 1 1 d . . . . .
C46 C 0.5099(2) 0.38629(12) 0.2741(3) 0.0751(12) Uani 1 1 d . . . . .
H46 H 0.5350 0.3910 0.2453 0.090 Uiso 1 1 calc R U . . .
C47 C 0.4170(2) 0.38400(12) 0.1828(3) 0.0758(12) Uani 1 1 d . . . . .
C48 C 0.3795(2) 0.37708(13) 0.2234(3) 0.0778(12) Uani 1 1 d . . . . .
H48 H 0.3161 0.3751 0.1604 0.093 Uiso 1 1 calc R U . . .
N19A N 0.6321(5) 0.4833(3) 0.6898(7) 0.117(4) Uiso 0.387(4) 1 d D . P C 6
N20A N 0.6117(4) 0.5020(2) 0.7291(6) 0.111(4) Uiso 0.387(4) 1 d D . P C 6
C49A C 0.7109(4) 0.4968(2) 0.7359(7) 0.111(5) Uiso 0.387(4) 1 d DG . P C 6
C50A C 0.7325(7) 0.4789(3) 0.6845(10) 0.118(5) Uiso 0.387(4) 1 d G . P C 6
H50A H 0.6959 0.4612 0.6273 0.142 Uiso 0.387(4) 1 calc R U P C 6
C51A C 0.8076(8) 0.4871(3) 0.7170(13) 0.142(7) Uiso 0.387(4) 1 d G . P C 6
H51A H 0.8223 0.4749 0.6819 0.170 Uiso 0.387(4) 1 calc R U P C 6
C52A C 0.8612(7) 0.5131(3) 0.8007(13) 0.116(5) Uiso 0.387(4) 1 d G . P C 6
H52A H 0.9125 0.5187 0.8229 0.139 Uiso 0.387(4) 1 calc R U P C 6
C53A C 0.8396(7) 0.5309(3) 0.8521(13) 0.134(6) Uiso 0.387(4) 1 d G . P C 6
H53A H 0.8762 0.5487 0.9093 0.161 Uiso 0.387(4) 1 calc R U P C 6
C54A C 0.7645(7) 0.5227(3) 0.8196(10) 0.124(6) Uiso 0.387(4) 1 d G . P C 6
H54A H 0.7498 0.5349 0.8547 0.149 Uiso 0.387(4) 1 calc R U P C 6
C55A C 0.5347(5) 0.4886(4) 0.6851(11) 0.125(6) Uiso 0.387(4) 1 d D . P C 6
C56A C 0.4665(10) 0.4611(5) 0.5975(14) 0.116(5) Uiso 0.387(4) 1 d . . P C 6
N21A N 0.4064(5) 0.4705(3) 0.5943(11) 0.121(5) Uiso 0.387(4) 1 d D . P C 6
N22A N 0.4188(7) 0.4931(4) 0.6681(11) 0.113(4) Uiso 0.387(4) 1 d . . P C 6
C57A C 0.5015(9) 0.5069(5) 0.7254(13) 0.110(5) Uiso 0.387(4) 1 d . . P C 6
C58A C 0.5534(9) 0.5316(4) 0.8320(13) 0.102(4) Uiso 0.387(4) 1 d . . P C 6
H58A H 0.5186 0.5516 0.7960 0.153 Uiso 0.387(4) 1 calc R U P C 6
H58B H 0.6109 0.5355 0.8651 0.153 Uiso 0.387(4) 1 calc R U P C 6
H58C H 0.5651 0.5239 0.9051 0.153 Uiso 0.387(4) 1 calc R U P C 6
C59A C 0.3230(5) 0.4499(3) 0.5249(13) 0.122 Uiso 0.387(4) 1 d D U P C 6
H59A H 0.2928 0.4588 0.5440 0.153 Uiso 0.387(4) 1 calc R U P C 6
H59B H 0.3419 0.4277 0.5583 0.153 Uiso 0.387(4) 1 calc R U P C 6
H59C H 0.2811 0.4500 0.4285 0.153 Uiso 0.387(4) 1 calc R U P C 6
C60A C 0.4633(11) 0.4433(5) 0.5189(15) 0.129(6) Uiso 0.387(4) 1 d . . P C 6
H60A H 0.4002 0.4395 0.4329 0.194 Uiso 0.387(4) 1 calc R U P C 6
H60B H 0.4934 0.4226 0.5622 0.194 Uiso 0.387(4) 1 calc R U P C 6
H60C H 0.4938 0.4549 0.5047 0.194 Uiso 0.387(4) 1 calc R U P C 6
N19 N 0.5533(4) 0.5428(4) 0.5576(6) 0.235(5) Uani 0.551(5) 1 d D U P D 5
N20 N 0.5640(4) 0.5363(3) 0.6503(5) 0.192(4) Uani 0.551(5) 1 d D U P D 5
C49 C 0.6398(4) 0.5428(2) 0.6158(8) 0.217(5) Uani 0.551(5) 1 d DG U P D 5
C50 C 0.6428(9) 0.5494(3) 0.5288(10) 0.257(8) Uani 0.551(5) 1 d G U P D 5
H50 H 0.5883 0.5512 0.4359 0.309 Uiso 0.551(5) 1 calc R U P D 5
C51 C 0.7254(12) 0.5533(4) 0.5777(19) 0.270(10) Uani 0.551(5) 1 d G U P D 5
H51 H 0.7274 0.5578 0.5182 0.324 Uiso 0.551(5) 1 calc R U P D 5
C52 C 0.8051(8) 0.5507(4) 0.714(2) 0.215(6) Uani 0.551(5) 1 d G U P D 5
H52 H 0.8615 0.5534 0.7470 0.259 Uiso 0.551(5) 1 calc R U P D 5
C53 C 0.8021(4) 0.5441(4) 0.8006(13) 0.261(10) Uani 0.551(5) 1 d G U P D 5
H53 H 0.8565 0.5423 0.8934 0.313 Uiso 0.551(5) 1 calc R U P D 5
C54 C 0.7195(6) 0.5401(3) 0.7517(8) 0.265(9) Uani 0.551(5) 1 d G U P D 5
H54 H 0.7174 0.5356 0.8111 0.319 Uiso 0.551(5) 1 calc R U P D 5
C55 C 0.4758(3) 0.53428(18) 0.5868(8) 0.219(5) Uani 0.551(5) 1 d DG U P D 5
C56 C 0.3863(5) 0.5371(3) 0.4555(8) 0.225(6) Uani 0.551(5) 1 d G U P D 5
N21 N 0.3262(4) 0.5323(3) 0.4614(14) 0.253(7) Uani 0.551(5) 1 d DG U P D 5
N22 N 0.3787(9) 0.5265(3) 0.5963(16) 0.229(6) Uani 0.551(5) 1 d G U P D 5
C57 C 0.4711(7) 0.5277(2) 0.6738(9) 0.181(5) Uani 0.551(5) 1 d G U P D 5
C58 C 0.5310(14) 0.5221(4) 0.7925(17) 0.206(8) Uani 0.551(5) 1 d . U P D 5
H58D H 0.5730 0.5403 0.8404 0.309 Uiso 0.551(5) 1 calc R U P D 5
H58E H 0.5634 0.5026 0.8102 0.309 Uiso 0.551(5) 1 calc R U P D 5
H58F H 0.5050 0.5189 0.8229 0.309 Uiso 0.551(5) 1 calc R U P D 5
C59 C 0.2250(5) 0.5297(4) 0.3497(14) 0.359(18) Uani 0.551(5) 1 d D U P D 5
H59D H 0.2022 0.5326 0.3850 0.539 Uiso 0.551(5) 1 calc R U P D 5
H59E H 0.2073 0.5084 0.3083 0.539 Uiso 0.551(5) 1 calc R U P D 5
H59F H 0.1995 0.5463 0.2830 0.539 Uiso 0.551(5) 1 calc R U P D 5
C60 C 0.3462(9) 0.5483(7) 0.3452(14) 0.274(11) Uani 0.551(5) 1 d . U P D 5
H60D H 0.3367 0.5715 0.3428 0.410 Uiso 0.551(5) 1 calc R U P D 5
H60E H 0.2877 0.5375 0.2741 0.410 Uiso 0.551(5) 1 calc R U P D 5
H60F H 0.3827 0.5447 0.3323 0.410 Uiso 0.551(5) 1 calc R U P D 5
N23 N 1.09400(19) 0.40233(11) 0.9239(3) 0.0853(11) Uani 1 1 d D . . . .
O1 O 1.1513(2) 0.38290(13) 1.0102(3) 0.1197(15) Uani 1 1 d D . . . .
O2 O 1.0170(2) 0.40194(15) 0.8697(5) 0.158(2) Uani 1 1 d D . . . .
O3 O 1.1104(2) 0.42283(14) 0.8873(4) 0.1481(17) Uani 1 1 d D . . . .
N24 N 0.6875(2) 0.33074(12) 0.8099(4) 0.0952(14) Uani 1 1 d . . . . .
O4 O 0.7561(2) 0.31893(12) 0.8514(4) 0.1309(16) Uani 1 1 d . . . . .
O5 O 0.66353(17) 0.35867(9) 0.7637(3) 0.0873(10) Uani 1 1 d . . . . .
O6 O 0.6436(2) 0.31518(12) 0.8180(4) 0.1189(14) Uani 1 1 d . . . . .
N25 N 0.6448(4) 0.40895(18) 0.1954(5) 0.168(3) Uani 1 1 d D U . . .
O7 O 0.7074(3) 0.42582(19) 0.2423(5) 0.195(3) Uani 1 1 d D U . . .
O8 O 0.5892(4) 0.4271(3) 0.1797(7) 0.244(4) Uani 1 1 d D U . . .
O9 O 0.6096(4) 0.3829(2) 0.1715(7) 0.240(4) Uani 1 1 d D U . . .
N27 N 0.7779(5) 0.6208(2) 1.4596(7) 0.178(3) Uani 0.846(7) 1 d D U P E 7
O13 O 0.7357(6) 0.6449(3) 1.3997(9) 0.278(3) Uani 0.846(7) 1 d D . P E 7
O14 O 0.8475(9) 0.6360(4) 1.5745(11) 0.373(8) Uani 0.846(7) 1 d D U P E 7
O15 O 0.8068(5) 0.5924(2) 1.4719(9) 0.278(3) Uani 0.846(7) 1 d D . P E 7
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
Pd1 0.07667(10) 0.1117(3) 0.07996(11) -0.00054(13) 0.05890(7) -0.01608(13)
N1 0.1185(18) 0.116(3) 0.0960(15) 0.0110(18) 0.0798(10) -0.015(2)
N2 0.1079(15) 0.125(3) 0.1168(17) -0.018(2) 0.0867(10) -0.0405(19)
C1 0.161(3) 0.114(4) 0.137(3) 0.018(3) 0.1060(19) -0.028(3)
C2 0.160(3) 0.134(5) 0.138(2) -0.023(3) 0.1181(15) -0.051(3)
C3 0.271(3) 0.189(8) 0.198(2) 0.003(3) 0.2110(13) -0.024(4)
C4 0.159(4) 0.132(5) 0.089(2) 0.006(3) 0.079(2) -0.030(4)
C5 0.162(3) 0.102(4) 0.152(2) -0.033(3) 0.1274(15) -0.042(3)
C6 0.094(2) 0.171(6) 0.111(3) -0.039(3) 0.0696(16) -0.055(3)
Pd2 0.04398(10) 0.1060(3) 0.09105(16) 0.00429(17) 0.04278(8) 0.01071(13)
N3 0.0527(15) 0.155(5) 0.117(3) 0.036(3) 0.0506(13) 0.022(2)
N4 0.0764(16) 0.114(4) 0.149(3) 0.004(3) 0.0766(13) 0.018(2)
C13 0.097(3) 0.255(10) 0.163(5) 0.072(6) 0.089(2) 0.078(4)
C14 0.152(3) 0.142(5) 0.199(5) 0.056(4) 0.126(3) 0.086(3)
C15 0.095(3) 0.153(6) 0.123(3) 0.043(4) 0.0733(19) 0.022(3)
C16 0.052(2) 0.243(10) 0.106(3) 0.040(5) 0.0388(19) -0.010(4)
C17 0.165(3) 0.184(8) 0.197(3) 0.004(4) 0.1535(16) 0.041(4)
C18 0.124(3) 0.132(6) 0.157(4) -0.011(4) 0.099(2) 0.028(3)
Pd3 0.06912(12) 0.0931(2) 0.05990(11) 0.00483(13) 0.04353(7) 0.00412(14)
N5 0.0878(19) 0.103(3) 0.0956(19) -0.019(2) 0.0577(13) -0.009(2)
N6 0.0859(17) 0.136(3) 0.0775(15) 0.0056(18) 0.0445(11) 0.0098(19)
C7 0.127(5) 0.110(5) 0.145(6) -0.020(4) 0.063(4) -0.020(4)
C8 0.111(3) 0.130(5) 0.157(4) -0.003(4) 0.078(2) -0.017(3)
C9 0.177(3) 0.114(5) 0.169(3) -0.033(3) 0.1381(19) -0.018(3)
C10 0.195(3) 0.100(4) 0.150(3) -0.009(3) 0.1355(19) -0.028(3)
C11 0.0859(17) 0.136(3) 0.0775(15) 0.0056(18) 0.0445(11) 0.0098(19)
C12 0.140(3) 0.212(8) 0.102(3) 0.044(4) 0.084(2) 0.054(4)
N7 0.0537(10) 0.130(3) 0.0692(11) 0.0024(16) 0.0437(7) -0.0074(15)
N8 0.0441(10) 0.124(3) 0.0615(11) 0.0065(16) 0.0342(7) -0.0050(14)
N9 0.0506(9) 0.093(2) 0.0898(13) -0.0013(15) 0.0499(7) 0.0021(13)
N10 0.0527(9) 0.091(2) 0.0821(12) 0.0001(15) 0.0480(7) -0.0005(13)
N11 0.0695(11) 0.101(3) 0.0697(11) 0.0025(14) 0.0511(7) 0.0034(15)
N12 0.0601(11) 0.101(3) 0.0642(11) 0.0081(14) 0.0426(7) 0.0074(14)
C19 0.0690(13) 0.093(3) 0.0832(15) 0.0116(18) 0.0556(9) 0.0057(17)
C20 0.0909(15) 0.120(4) 0.1196(18) 0.004(2) 0.0847(10) 0.004(2)
C21 0.0987(17) 0.107(4) 0.132(2) 0.002(2) 0.0922(11) 0.000(2)
C22 0.0953(17) 0.095(3) 0.0654(13) 0.0049(17) 0.0577(10) 0.000(2)
C23 0.143(2) 0.106(4) 0.1149(17) 0.003(2) 0.1067(11) 0.002(2)
C24 0.147(2) 0.106(4) 0.1193(16) 0.006(2) 0.1119(10) -0.005(2)
C25 0.0577(9) 0.111(2) 0.0876(11) -0.0041(14) 0.0497(6) -0.0081(13)
C26 0.0890(16) 0.124(4) 0.130(2) -0.029(3) 0.0842(12) -0.033(2)
C27 0.0797(18) 0.139(5) 0.132(3) -0.027(3) 0.0770(13) -0.028(3)
C28 0.0797(15) 0.094(3) 0.0847(15) 0.0120(18) 0.0606(9) 0.0002(18)
C29 0.0903(16) 0.092(3) 0.0837(14) 0.0191(18) 0.0659(9) 0.0115(19)
C30 0.0967(19) 0.085(3) 0.0785(15) 0.0090(18) 0.0621(11) -0.002(2)
C31 0.0838(16) 0.101(3) 0.0800(15) -0.0002(19) 0.0606(10) -0.008(2)
C32 0.0710(16) 0.103(3) 0.0746(16) -0.004(2) 0.0490(10) -0.010(2)
C33 0.0777(14) 0.095(3) 0.0873(15) 0.0034(19) 0.0627(9) -0.0025(18)
N13 0.0736(11) 0.105(3) 0.0851(12) 0.0084(16) 0.0607(7) -0.0019(15)
N14 0.0814(11) 0.091(3) 0.0925(12) 0.0092(15) 0.0681(7) 0.0031(15)
N15 0.0509(11) 0.119(3) 0.0893(15) -0.0083(19) 0.0457(8) -0.0121(16)
N16 0.0577(9) 0.111(2) 0.0876(11) -0.0041(14) 0.0497(6) -0.0081(13)
N17 0.0997(15) 0.101(3) 0.0725(12) 0.0150(16) 0.0622(9) 0.0074(18)
N18 0.1110(15) 0.097(3) 0.0819(12) 0.0053(16) 0.0731(8) -0.0032(18)
C34 0.0567(12) 0.109(3) 0.0713(13) 0.0044(18) 0.0464(8) -0.0064(17)
C35 0.0458(12) 0.191(6) 0.0718(15) 0.008(3) 0.0408(9) -0.001(2)
C36 0.0538(12) 0.189(6) 0.0705(14) 0.008(2) 0.0461(8) 0.007(2)
C37 0.0533(12) 0.089(3) 0.0874(15) 0.0017(18) 0.0500(8) 0.0034(15)
C38 0.0519(12) 0.135(4) 0.0995(18) 0.002(2) 0.0545(9) -0.002(2)
C39 0.0572(13) 0.126(4) 0.1012(19) 0.018(2) 0.0560(10) 0.006(2)
C40 0.0578(12) 0.109(3) 0.0708(13) 0.0090(18) 0.0471(8) 0.0055(17)
C41 0.0626(13) 0.187(6) 0.0782(15) 0.013(3) 0.0536(9) 0.017(2)
C42 0.0853(14) 0.148(5) 0.0844(14) 0.006(2) 0.0682(9) 0.006(2)
C43 0.0563(12) 0.101(3) 0.0680(12) 0.0023(17) 0.0451(8) -0.0015(16)
C44 0.0562(12) 0.096(3) 0.0673(12) 0.0054(16) 0.0441(8) 0.0058(16)
C45 0.0529(11) 0.085(3) 0.0778(13) 0.0047(16) 0.0479(7) 0.0055(14)
C46 0.0590(11) 0.089(3) 0.0773(13) 0.0065(16) 0.0508(8) 0.0030(15)
C47 0.0597(12) 0.093(3) 0.0663(13) 0.0047(16) 0.0446(8) 0.0046(16)
C48 0.0475(11) 0.105(3) 0.0694(13) 0.0032(18) 0.0403(8) -0.0027(16)
N19 0.360(5) 0.113(9) 0.226(5) -0.014(6) 0.216(3) 0.007(6)
N20 0.320(5) 0.073(6) 0.186(4) -0.014(4) 0.190(3) -0.003(5)
C49 0.341(5) 0.082(8) 0.239(5) -0.005(6) 0.220(3) 0.004(6)
C50 0.364(7) 0.173(19) 0.244(6) -0.003(8) 0.230(4) 0.014(9)
C51 0.353(8) 0.23(3) 0.235(6) -0.028(9) 0.223(4) -0.014(11)
C52 0.327(7) 0.125(12) 0.219(6) -0.005(7) 0.211(4) 0.017(8)
C53 0.346(9) 0.20(2) 0.234(7) -0.017(10) 0.217(5) -0.009(11)
C54 0.367(7) 0.20(2) 0.250(6) 0.001(9) 0.236(4) 0.017(10)
C55 0.291(5) 0.101(10) 0.183(5) 0.018(6) 0.152(3) 0.035(6)
C56 0.299(7) 0.095(9) 0.183(5) 0.005(6) 0.151(4) 0.025(7)
N21 0.289(6) 0.157(13) 0.202(6) 0.032(8) 0.150(4) 0.047(8)
N22 0.258(6) 0.143(11) 0.184(5) 0.019(7) 0.135(4) 0.042(7)
C57 0.257(6) 0.067(6) 0.176(5) 0.030(5) 0.149(3) 0.029(6)
C58 0.263(10) 0.111(11) 0.165(6) 0.014(7) 0.137(5) 0.027(9)
C59 0.275(11) 0.41(5) 0.197(12) 0.097(17) 0.117(8) 0.013(14)
C60 0.263(11) 0.26(2) 0.180(6) 0.055(9) 0.131(5) 0.055(13)
N23 0.0678(11) 0.102(3) 0.0860(13) -0.0047(16) 0.0572(7) -0.0010(15)
O1 0.0691(11) 0.169(4) 0.1051(15) 0.035(2) 0.0603(8) 0.0219(18)
O2 0.0715(12) 0.195(5) 0.185(3) 0.043(3) 0.0888(11) 0.023(2)
O3 0.1275(15) 0.159(4) 0.186(2) 0.052(2) 0.1255(11) 0.029(2)
N24 0.0578(13) 0.109(3) 0.0857(17) -0.0030(19) 0.0439(10) -0.0041(17)
O4 0.0828(13) 0.115(3) 0.172(2) 0.024(2) 0.0880(11) 0.0142(17)
O5 0.0610(10) 0.107(2) 0.0741(11) 0.0019(13) 0.0446(7) -0.0011(13)
O6 0.0980(13) 0.128(3) 0.1292(16) 0.0204(19) 0.0845(9) -0.0014(17)
N25 0.172(3) 0.187(5) 0.109(2) 0.020(3) 0.0936(17) -0.015(3)
O7 0.132(2) 0.270(6) 0.168(2) 0.050(3) 0.1078(13) -0.023(3)
O8 0.166(3) 0.337(10) 0.218(4) -0.022(5) 0.140(2) 0.004(5)
O9 0.209(3) 0.288(8) 0.254(4) -0.046(5) 0.182(2) -0.061(4)
N27 0.185(3) 0.230(7) 0.159(3) 0.001(4) 0.1404(17) 0.004(4)
O13 0.367(3) 0.245(8) 0.419(4) -0.015(5) 0.3519(19) -0.001(4)
O14 0.406(9) 0.424(15) 0.335(7) -0.059(9) 0.291(5) -0.009(10)
O15 0.367(3) 0.245(8) 0.419(4) -0.015(5) 0.3519(19) -0.001(4)
_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
Pd1 N13 2.016(4) . ?
Pd1 N7 2.029(4) . ?
Pd1 N2 2.065(5) . ?
Pd1 N1 2.066(5) . ?
N1 C4 1.475(7) . ?
N1 C3 1.480(11) . ?
N1 C1 1.516(9) . ?
N2 C2 1.432(9) . ?
N2 C6 1.484(6) . ?
N2 C5 1.501(9) . ?
C1 C2 1.482(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Pd2 N9 1.984(3) . ?
Pd2 N3 2.045(4) . ?
Pd2 N15 2.058(5) . ?
Pd2 N4 2.067(6) . ?
N3 C16 1.459(9) . ?
N3 C13 1.446(12) . ?
N3 C15 1.496(10) . ?
N4 C18 1.462(8) . ?
N4 C17 1.462(11) . ?
N4 C14 1.527(9) . ?
C13 C14 1.433(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Pd2A N15 1.550(6) . ?
Pd2A N3A 2.012(12) . ?
Pd2A N4A 2.12(2) . ?
Pd2A N9 2.318(4) . ?
Pd2A C25 2.465(7) . ?
N3A C16A 1.439(16) . ?
N3A C13A 1.434(19) . ?
N3A C15A 1.495(19) . ?
N4A C18A 1.470(17) . ?
N4A C17A 1.470(19) . ?
N4A C14A 1.533(15) . ?
C13A C14A 1.437(17) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
Pd3 N17 2.012(5) . ?
Pd3 N11 2.043(3) 3_666 ?
Pd3 N5 2.052(5) . ?
Pd3 N6 2.064(5) . ?
Pd3A N11 1.919(5) 3_666 ?
Pd3A N17 2.017(8) . ?
Pd3A N5 2.283(8) . ?
Pd3A N6 2.465(8) . ?
N5 C9 1.461(10) . ?
N5 C10 1.461(9) . ?
N5 C7 1.484(7) . ?
N6 C11 1.455(10) . ?
N6 C12 1.459(10) . ?
N6 C8 1.549(10) . ?
C7 C8 1.466(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N7 C34 1.300(7) . ?
N7 C35 1.363(6) . ?
N8 C36 1.349(6) . ?
N8 C34 1.358(6) . ?
N8 C43 1.427(7) . ?
N9 C38 1.340(7) . ?
N9 C37 1.347(5) . ?
N10 C37 1.339(5) . ?
N10 C39 1.362(7) . ?
N10 C45 1.445(4) . ?
N11 C40 1.307(6) . ?
N11 C42 1.335(7) . ?
N11 Pd3A 1.919(5) 3_666 ?
N11 Pd3 2.043(3) 3_666 ?
N12 C41 1.336(7) . ?
N12 C40 1.367(5) . ?
N12 C47 1.425(5) . ?
C19 N13 1.316(6) . ?
C19 N14 1.328(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.363(8) . ?
C20 N13 1.361(8) . ?
C20 H20 0.9500 . ?
C21 N14 1.352(7) . ?
C21 H21 0.9500 . ?
C22 N17 1.321(7) . ?
C22 N18 1.344(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.335(9) . ?
C23 N17 1.381(8) . ?
C23 H23 0.9500 . ?
C24 N18 1.375(8) . ?
C24 H24 0.9500 . ?
C25 N15 1.313(7) . ?
C25 N16 1.361(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.359(10) . ?
C26 N16 1.375(8) . ?
C26 H26 0.9500 . ?
C27 N15 1.376(9) . ?
C27 H27 0.9500 . ?
C28 C33 1.363(8) . ?
C28 C29 1.383(7) . ?
C28 N14 1.424(6) . ?
C29 C30 1.367(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.357(8) . ?
C30 N18 1.438(7) . ?
C31 C32 1.376(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(7) . ?
C32 N16 1.421(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.337(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.377(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.370(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.380(5) . ?
C43 C48 1.398(5) . ?
C44 C45 1.385(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.353(5) . ?
C46 C47 1.391(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(7) . ?
C48 H48 0.9500 . ?
N19A N20A 1.249(9) . ?
N19A C49A 1.435(14) . ?
N20A C55A 1.411(9) . ?
C49A C50A 1.3900 . ?
C49A C54A 1.3900 . ?
C50A C51A 1.3900 . ?
C50A H50A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A H51A 0.9500 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A H54A 0.9500 . ?
C55A C57A 1.47(3) . ?
C55A C56A 1.54(2) . ?
C56A N21A 1.36(2) . ?
C56A C60A 1.35(3) . ?
N21A N22A 1.319(19) . ?
N21A C59A 1.542(9) . ?
N22A C57A 1.45(2) . ?
C57A C58A 1.48(2) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
N19 N20 1.260(8) . ?
N19 C49 1.400(8) . ?
N20 C55 1.404(7) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.4200 . ?
C55 C57 1.4200 . ?
C56 C60 1.25(2) . ?
C56 N21 1.4200 . ?
N21 N22 1.4200 . ?
N21 C59 1.505(8) . ?
N22 C57 1.4200 . ?
C57 C58 1.214(19) . ?
C58 H58D 0.9800 . ?
C58 H58E 0.9800 . ?
C58 H58F 0.9800 . ?
C59 H59D 0.9800 . ?
C59 H59E 0.9800 . ?
C59 H59F 0.9800 . ?
C60 H60D 0.9800 . ?
C60 H60E 0.9800 . ?
C60 H60F 0.9800 . ?
N23 O3 1.210(6) . ?
N23 O1 1.222(5) . ?
N23 O2 1.232(5) . ?
N24 O4 1.241(6) . ?
N24 O5 1.249(6) . ?
N24 O6 1.252(7) . ?
N25 O7 1.209(8) . ?
N25 O9 1.221(9) . ?
N25 O8 1.310(10) . ?
N27 O13 1.196(10) . ?
N27 O15 1.290(11) . ?
N27 O14 1.339(11) . ?
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
N13 Pd1 N7 87.71(17) . . ?
N13 Pd1 N2 178.48(16) . . ?
N7 Pd1 N2 93.20(19) . . ?
N13 Pd1 N1 93.43(18) . . ?
N7 Pd1 N1 178.2(2) . . ?
N2 Pd1 N1 85.6(2) . . ?
C4 N1 C3 111.8(6) . . ?
C4 N1 C1 109.8(5) . . ?
C3 N1 C1 111.3(6) . . ?
C4 N1 Pd1 111.5(4) . . ?
C3 N1 Pd1 107.4(4) . . ?
C1 N1 Pd1 104.7(4) . . ?
C2 N2 C6 106.6(5) . . ?
C2 N2 C5 114.9(6) . . ?
C6 N2 C5 108.4(5) . . ?
C2 N2 Pd1 105.9(4) . . ?
C6 N2 Pd1 112.6(4) . . ?
C5 N2 Pd1 108.5(3) . . ?
C2 C1 N1 110.5(5) . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 109.8(6) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N9 Pd2 N3 179.0(2) . . ?
N9 Pd2 N15 86.88(16) . . ?
N3 Pd2 N15 92.3(2) . . ?
N9 Pd2 N4 94.31(18) . . ?
N3 Pd2 N4 86.5(2) . . ?
N15 Pd2 N4 177.7(2) . . ?
C16 N3 C13 107.6(6) . . ?
C16 N3 C15 106.0(6) . . ?
C13 N3 C15 112.9(7) . . ?
C16 N3 Pd2 114.9(5) . . ?
C13 N3 Pd2 105.4(5) . . ?
C15 N3 Pd2 110.4(3) . . ?
C18 N4 C17 112.8(6) . . ?
C18 N4 C14 108.8(6) . . ?
C17 N4 C14 111.1(6) . . ?
C18 N4 Pd2 112.1(5) . . ?
C17 N4 Pd2 108.5(5) . . ?
C14 N4 Pd2 103.1(5) . . ?
C14 C13 N3 110.4(6) . . ?
C14 C13 H13A 109.6 . . ?
N3 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N3 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 N4 112.2(7) . . ?
C13 C14 H14A 109.2 . . ?
N4 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
N4 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N15 Pd2A N3A 98.9(5) . . ?
N15 Pd2A N4A 174.9(4) . . ?
N3A Pd2A N4A 86.1(5) . . ?
N15 Pd2A N9 89.6(2) . . ?
N3A Pd2A N9 171.3(5) . . ?
N4A Pd2A N9 85.3(3) . . ?
N15 Pd2A C25 27.8(2) . . ?
N3A Pd2A C25 95.7(5) . . ?
N4A Pd2A C25 152.8(5) . . ?
N9 Pd2A C25 92.63(17) . . ?
C16A N3A C13A 112.1(14) . . ?
C16A N3A C15A 107.5(19) . . ?
C13A N3A C15A 114.6(17) . . ?
C16A N3A Pd2A 104.3(13) . . ?
C13A N3A Pd2A 107.2(10) . . ?
C15A N3A Pd2A 110.7(8) . . ?
C18A N4A C17A 110.5(19) . . ?
C18A N4A C14A 108.3(16) . . ?
C17A N4A C14A 110.2(16) . . ?
C18A N4A Pd2A 114.4(16) . . ?
C17A N4A Pd2A 111.2(18) . . ?
C14A N4A Pd2A 101.8(11) . . ?
C14A C13A N3A 110.6(15) . . ?
C14A C13A H13C 109.5 . . ?
N3A C13A H13C 109.5 . . ?
C14A C13A H13D 109.5 . . ?
N3A C13A H13D 109.5 . . ?
H13C C13A H13D 108.1 . . ?
C13A C14A N4A 112.6(14) . . ?
C13A C14A H14C 109.1 . . ?
N4A C14A H14C 109.1 . . ?
C13A C14A H14D 109.1 . . ?
N4A C14A H14D 109.1 . . ?
H14C C14A H14D 107.8 . . ?
N3A C15A H15D 109.5 . . ?
N3A C15A H15E 109.4 . . ?
H15D C15A H15E 109.5 . . ?
N3A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N3A C16A H16D 109.4 . . ?
N3A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
N3A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N4A C17A H17D 109.5 . . ?
N4A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N4A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N4A C18A H18D 109.5 . . ?
N4A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
N4A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N17 Pd3 N11 86.08(16) . 3_666 ?
N17 Pd3 N5 178.0(2) . . ?
N11 Pd3 N5 94.25(17) 3_666 . ?
N17 Pd3 N6 94.8(2) . . ?
N11 Pd3 N6 175.7(2) 3_666 . ?
N5 Pd3 N6 85.0(2) . . ?
N11 Pd3A N17 89.3(3) 3_666 . ?
N11 Pd3A N5 90.8(3) 3_666 . ?
N17 Pd3A N5 141.7(5) . . ?
N11 Pd3A N6 138.5(4) 3_666 . ?
N17 Pd3A N6 83.4(3) . . ?
N5 Pd3A N6 71.6(3) . . ?
C9 N5 C10 107.9(6) . . ?
C9 N5 C7 104.9(6) . . ?
C10 N5 C7 116.3(7) . . ?
C9 N5 Pd3 110.5(5) . . ?
C10 N5 Pd3 110.1(4) . . ?
C7 N5 Pd3 106.9(4) . . ?
C9 N5 Pd3A 92.0(5) . . ?
C10 N5 Pd3A 121.2(4) . . ?
C7 N5 Pd3A 110.2(5) . . ?
C11 N6 C12 109.4(6) . . ?
C11 N6 C8 103.4(6) . . ?
C12 N6 C8 112.3(6) . . ?
C11 N6 Pd3 112.2(3) . . ?
C12 N6 Pd3 111.4(5) . . ?
C8 N6 Pd3 108.0(4) . . ?
C11 N6 Pd3A 122.8(4) . . ?
C12 N6 Pd3A 95.8(5) . . ?
C8 N6 Pd3A 113.2(4) . . ?
C8 C7 N5 113.8(6) . . ?
C8 C7 H7A 108.8 . . ?
N5 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
N5 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 N6 106.1(7) . . ?
C7 C8 H8A 110.5 . . ?
N6 C8 H8A 110.5 . . ?
C7 C8 H8B 110.5 . . ?
N6 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C34 N7 C35 106.6(4) . . ?
C34 N7 Pd1 125.0(3) . . ?
C35 N7 Pd1 128.2(4) . . ?
C36 N8 C34 106.6(4) . . ?
C36 N8 C43 129.2(4) . . ?
C34 N8 C43 124.2(4) . . ?
C38 N9 C37 105.3(3) . . ?
C38 N9 Pd2 130.6(3) . . ?
C37 N9 Pd2 123.3(4) . . ?
C38 N9 Pd2A 130.3(3) . . ?
C37 N9 Pd2A 118.5(4) . . ?
C37 N10 C39 108.4(3) . . ?
C37 N10 C45 124.2(4) . . ?
C39 N10 C45 127.4(4) . . ?
C40 N11 C42 108.3(3) . . ?
C40 N11 Pd3A 141.7(4) . 3_666 ?
C42 N11 Pd3A 109.7(4) . 3_666 ?
C40 N11 Pd3 120.6(3) . 3_666 ?
C42 N11 Pd3 131.0(3) . 3_666 ?
C41 N12 C40 107.2(3) . . ?
C41 N12 C47 128.7(4) . . ?
C40 N12 C47 124.1(4) . . ?
N13 C19 N14 111.5(5) . . ?
N13 C19 H19 124.3 . . ?
N14 C19 H19 124.3 . . ?
C21 C20 N13 110.1(5) . . ?
C21 C20 H20 124.9 . . ?
N13 C20 H20 124.9 . . ?
N14 C21 C20 105.2(6) . . ?
N14 C21 H21 127.4 . . ?
C20 C21 H21 127.4 . . ?
N17 C22 N18 109.9(5) . . ?
N17 C22 H22 125.0 . . ?
N18 C22 H22 125.0 . . ?
C24 C23 N17 109.2(6) . . ?
C24 C23 H23 125.4 . . ?
N17 C23 H23 125.4 . . ?
C23 C24 N18 106.6(6) . . ?
C23 C24 H24 126.7 . . ?
N18 C24 H24 126.7 . . ?
N15 C25 N16 110.1(5) . . ?
N15 C25 Pd2A 33.5(3) . . ?
N16 C25 Pd2A 143.0(4) . . ?
N15 C25 H25 125.0 . . ?
N16 C25 H25 125.0 . . ?
Pd2A C25 H25 91.8 . . ?
C27 C26 N16 106.0(6) . . ?
C27 C26 H26 127.0 . . ?
N16 C26 H26 127.0 . . ?
C26 C27 N15 109.2(6) . . ?
C26 C27 H27 125.4 . . ?
N15 C27 H27 125.4 . . ?
C33 C28 C29 119.9(5) . . ?
C33 C28 N14 119.1(5) . . ?
C29 C28 N14 121.1(5) . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 122.0(5) . . ?
C31 C30 N18 120.0(5) . . ?
C29 C30 N18 117.9(6) . . ?
C30 C31 C32 118.3(5) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C31 C32 C33 120.8(6) . . ?
C31 C32 N16 120.8(5) . . ?
C33 C32 N16 118.4(5) . . ?
C28 C33 C32 119.3(5) . . ?
C28 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C19 N13 C20 105.0(5) . . ?
C19 N13 Pd1 124.2(4) . . ?
C20 N13 Pd1 130.7(3) . . ?
C19 N14 C21 108.2(4) . . ?
C19 N14 C28 124.9(4) . . ?
C21 N14 C28 126.9(5) . . ?
C25 N15 C27 107.0(6) . . ?
C25 N15 Pd2A 118.7(5) . . ?
C27 N15 Pd2A 133.9(5) . . ?
C25 N15 Pd2 123.2(4) . . ?
C27 N15 Pd2 129.4(5) . . ?
C25 N16 C26 107.6(5) . . ?
C25 N16 C32 125.0(5) . . ?
C26 N16 C32 127.3(5) . . ?
C22 N17 C23 106.6(5) . . ?
C22 N17 Pd3 128.5(4) . . ?
C23 N17 Pd3 123.8(4) . . ?
C22 N17 Pd3A 146.3(4) . . ?
C23 N17 Pd3A 103.1(5) . . ?
C22 N18 C24 107.7(5) . . ?
C22 N18 C30 125.2(5) . . ?
C24 N18 C30 127.0(5) . . ?
N7 C34 N8 110.4(4) . . ?
N7 C34 H34 124.8 . . ?
N8 C34 H34 124.8 . . ?
C36 C35 N7 108.9(4) . . ?
C36 C35 H35 125.5 . . ?
N7 C35 H35 125.5 . . ?
C35 C36 N8 107.4(4) . . ?
C35 C36 H36 126.3 . . ?
N8 C36 H36 126.3 . . ?
N10 C37 N9 110.4(5) . . ?
N10 C37 H37 124.8 . . ?
N9 C37 H37 124.8 . . ?
N9 C38 C39 111.0(5) . . ?
N9 C38 H38 124.5 . . ?
C39 C38 H38 124.5 . . ?
N10 C39 C38 104.7(5) . . ?
N10 C39 H39 127.6 . . ?
C38 C39 H39 127.6 . . ?
N11 C40 N12 109.2(4) . . ?
N11 C40 H40 125.4 . . ?
N12 C40 H40 125.4 . . ?
N12 C41 C42 107.0(4) . . ?
N12 C41 H41 126.5 . . ?
C42 C41 H41 126.5 . . ?
N11 C42 C41 108.3(5) . . ?
N11 C42 H42 125.8 . . ?
C41 C42 H42 125.8 . . ?
C44 C43 C48 121.2(5) . . ?
C44 C43 N8 119.1(3) . . ?
C48 C43 N8 119.7(3) . . ?
C43 C44 C45 118.2(4) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
C46 C45 C44 122.5(3) . . ?
C46 C45 N10 120.8(4) . . ?
C44 C45 N10 116.8(3) . . ?
C45 C46 C47 118.7(5) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C48 C47 C46 121.3(4) . . ?
C48 C47 N12 119.4(3) . . ?
C46 C47 N12 119.4(4) . . ?
C47 C48 C43 118.1(3) . . ?
C47 C48 H48 121.0 . . ?
C43 C48 H48 121.0 . . ?
N20A N19A C49A 106.0(9) . . ?
N19A N20A C55A 106.1(11) . . ?
C50A C49A C54A 120.0 . . ?
C50A C49A N19A 109.3(7) . . ?
C54A C49A N19A 130.7(7) . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A C54A C49A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C49A C54A H54A 120.0 . . ?
N20A C55A C57A 114.4(13) . . ?
N20A C55A C56A 140.4(15) . . ?
C57A C55A C56A 105.1(12) . . ?
N21A C56A C60A 136.0(14) . . ?
N21A C56A C55A 97.5(14) . . ?
C60A C56A C55A 122.1(18) . . ?
N22A N21A C56A 126.5(11) . . ?
N22A N21A C59A 110.8(13) . . ?
C56A N21A C59A 121.3(14) . . ?
N21A N22A C57A 98.9(13) . . ?
N22A C57A C58A 122.3(17) . . ?
N22A C57A C55A 111.1(13) . . ?
C58A C57A C55A 125.4(14) . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
N21A C59A H59A 109.5 . . ?
N21A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
N21A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C56A C60A H60A 109.5 . . ?
C56A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C56A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
N20 N19 C49 105.9(7) . . ?
N19 N20 C55 104.2(6) . . ?
C50 C49 C54 120.0 . . ?
C50 C49 N19 115.0(8) . . ?
C54 C49 N19 124.7(8) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
N20 C55 C56 137.7(7) . . ?
N20 C55 C57 114.3(7) . . ?
C56 C55 C57 108.0 . . ?
C60 C56 C55 138.7(12) . . ?
C60 C56 N21 111.5(12) . . ?
C55 C56 N21 108.0 . . ?
N22 N21 C56 108.0 . . ?
N22 N21 C59 122.3(14) . . ?
C56 N21 C59 129.4(14) . . ?
N21 N22 C57 108.0 . . ?
C58 C57 C55 130.0(18) . . ?
C58 C57 N22 121.9(18) . . ?
C55 C57 N22 108.0 . . ?
C57 C58 H58D 109.5 . . ?
C57 C58 H58E 109.5 . . ?
H58D C58 H58E 109.5 . . ?
C57 C58 H58F 109.5 . . ?
H58D C58 H58F 109.5 . . ?
H58E C58 H58F 109.5 . . ?
N21 C59 H59D 109.5 . . ?
N21 C59 H59E 109.5 . . ?
H59D C59 H59E 109.5 . . ?
N21 C59 H59F 109.5 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
C56 C60 H60D 109.5 . . ?
C56 C60 H60E 109.5 . . ?
H60D C60 H60E 109.5 . . ?
C56 C60 H60F 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
O3 N23 O1 121.3(4) . . ?
O3 N23 O2 116.9(4) . . ?
O1 N23 O2 121.8(5) . . ?
O4 N24 O5 120.1(5) . . ?
O4 N24 O6 120.3(5) . . ?
O5 N24 O6 119.6(5) . . ?
O7 N25 O9 153.0(9) . . ?
O7 N25 O8 107.2(8) . . ?
O9 N25 O8 98.2(8) . . ?
O13 N27 O15 154.1(11) . . ?
O13 N27 O14 94.7(9) . . ?
O15 N27 O14 105.9(9) . . ?
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
C4 N1 C1 C2 -154.8(7) . . . . ?
C3 N1 C1 C2 80.8(8) . . . . ?
Pd1 N1 C1 C2 -35.0(8) . . . . ?
C6 N2 C2 C1 -164.2(7) . . . . ?
C5 N2 C2 C1 75.7(8) . . . . ?
Pd1 N2 C2 C1 -44.1(7) . . . . ?
N1 C1 C2 N2 55.0(10) . . . . ?
C16 N3 C13 C14 -166.5(8) . . . . ?
C15 N3 C13 C14 77.0(9) . . . . ?
Pd2 N3 C13 C14 -43.5(10) . . . . ?
N3 C13 C14 N4 54.6(12) . . . . ?
C18 N4 C14 C13 -153.6(9) . . . . ?
C17 N4 C14 C13 81.6(10) . . . . ?
Pd2 N4 C14 C13 -34.5(10) . . . . ?
C16A N3A C13A C14A -157(2) . . . . ?
C15A N3A C13A C14A 80(2) . . . . ?
Pd2A N3A C13A C14A -43(2) . . . . ?
N3A C13A C14A N4A 54(3) . . . . ?
C18A N4A C14A C13A -154(3) . . . . ?
C17A N4A C14A C13A 85(3) . . . . ?
Pd2A N4A C14A C13A -33(2) . . . . ?
C9 N5 C7 C8 155.1(8) . . . . ?
C10 N5 C7 C8 -85.8(10) . . . . ?
Pd3 N5 C7 C8 37.7(10) . . . . ?
Pd3A N5 C7 C8 57.2(10) . . . . ?
N5 C7 C8 N6 -50.7(10) . . . . ?
C11 N6 C8 C7 156.7(6) . . . . ?
C12 N6 C8 C7 -85.5(8) . . . . ?
Pd3 N6 C8 C7 37.7(8) . . . . ?
Pd3A N6 C8 C7 21.6(8) . . . . ?
N13 C20 C21 N14 -0.9(6) . . . . ?
N17 C23 C24 N18 0.9(6) . . . . ?
N16 C26 C27 N15 -2.0(6) . . . . ?
C33 C28 C29 C30 -0.2(7) . . . . ?
N14 C28 C29 C30 -179.7(4) . . . . ?
C28 C29 C30 C31 -1.7(7) . . . . ?
C28 C29 C30 N18 -178.5(4) . . . . ?
C29 C30 C31 C32 0.7(7) . . . . ?
N18 C30 C31 C32 177.4(4) . . . . ?
C30 C31 C32 C33 2.2(7) . . . . ?
C30 C31 C32 N16 -179.1(4) . . . . ?
C29 C28 C33 C32 3.0(7) . . . . ?
N14 C28 C33 C32 -177.5(4) . . . . ?
C31 C32 C33 C28 -4.1(7) . . . . ?
N16 C32 C33 C28 177.2(4) . . . . ?
N14 C19 N13 C20 -2.4(5) . . . . ?
N14 C19 N13 Pd1 174.0(3) . . . . ?
C21 C20 N13 C19 2.0(6) . . . . ?
C21 C20 N13 Pd1 -174.1(4) . . . . ?
N13 C19 N14 C21 1.9(6) . . . . ?
N13 C19 N14 C28 -177.3(4) . . . . ?
C20 C21 N14 C19 -0.6(6) . . . . ?
C20 C21 N14 C28 178.6(5) . . . . ?
C33 C28 N14 C19 27.3(7) . . . . ?
C29 C28 N14 C19 -153.2(5) . . . . ?
C33 C28 N14 C21 -151.8(5) . . . . ?
C29 C28 N14 C21 27.7(7) . . . . ?
N16 C25 N15 C27 -2.2(5) . . . . ?
Pd2A C25 N15 C27 -173.9(5) . . . . ?
N16 C25 N15 Pd2A 171.7(3) . . . . ?
N16 C25 N15 Pd2 -175.6(3) . . . . ?
C26 C27 N15 C25 2.6(6) . . . . ?
C26 C27 N15 Pd2A -169.9(4) . . . . ?
C26 C27 N15 Pd2 175.5(3) . . . . ?
N3A Pd2A N15 C25 -85.4(6) . . . . ?
N9 Pd2A N15 C25 96.4(4) . . . . ?
N3A Pd2A N15 C27 86.4(7) . . . . ?
N9 Pd2A N15 C27 -91.8(5) . . . . ?
C25 Pd2A N15 C27 171.8(7) . . . . ?
N15 C25 N16 C26 1.0(5) . . . . ?
Pd2A C25 N16 C26 8.6(7) . . . . ?
N15 C25 N16 C32 178.9(4) . . . . ?
Pd2A C25 N16 C32 -173.5(4) . . . . ?
C27 C26 N16 C25 0.7(5) . . . . ?
C27 C26 N16 C32 -177.2(4) . . . . ?
C31 C32 N16 C25 155.5(5) . . . . ?
C33 C32 N16 C25 -25.8(7) . . . . ?
C31 C32 N16 C26 -27.0(7) . . . . ?
C33 C32 N16 C26 151.7(5) . . . . ?
N18 C22 N17 C23 0.5(5) . . . . ?
N18 C22 N17 Pd3 -167.5(3) . . . . ?
N18 C22 N17 Pd3A -150.1(6) . . . . ?
C24 C23 N17 C22 -0.9(6) . . . . ?
C24 C23 N17 Pd3 167.9(3) . . . . ?
C24 C23 N17 Pd3A 162.9(4) . . . . ?
N17 C22 N18 C24 0.0(5) . . . . ?
N17 C22 N18 C30 179.7(4) . . . . ?
C23 C24 N18 C22 -0.5(5) . . . . ?
C23 C24 N18 C30 179.7(4) . . . . ?
C31 C30 N18 C22 35.6(7) . . . . ?
C29 C30 N18 C22 -147.6(5) . . . . ?
C31 C30 N18 C24 -144.8(5) . . . . ?
C29 C30 N18 C24 32.1(7) . . . . ?
C35 N7 C34 N8 0.1(6) . . . . ?
Pd1 N7 C34 N8 -176.3(3) . . . . ?
C36 N8 C34 N7 0.3(6) . . . . ?
C43 N8 C34 N7 177.9(5) . . . . ?
C34 N7 C35 C36 -0.4(7) . . . . ?
Pd1 N7 C35 C36 175.8(5) . . . . ?
N7 C35 C36 N8 0.6(8) . . . . ?
C34 N8 C36 C35 -0.5(7) . . . . ?
C43 N8 C36 C35 -178.0(5) . . . . ?
C39 N10 C37 N9 -0.5(6) . . . . ?
C45 N10 C37 N9 -179.7(4) . . . . ?
C38 N9 C37 N10 2.2(6) . . . . ?
Pd2 N9 C37 N10 173.4(3) . . . . ?
Pd2A N9 C37 N10 157.8(3) . . . . ?
C37 N9 C38 C39 -3.1(7) . . . . ?
Pd2 N9 C38 C39 -173.4(4) . . . . ?
Pd2A N9 C38 C39 -154.7(4) . . . . ?
C37 N10 C39 C38 -1.3(6) . . . . ?
C45 N10 C39 C38 177.8(5) . . . . ?
N9 C38 C39 N10 2.8(7) . . . . ?
C42 N11 C40 N12 1.9(7) . . . . ?
Pd3A N11 C40 N12 -170.4(5) 3_666 . . . ?
Pd3 N11 C40 N12 -174.4(3) 3_666 . . . ?
C41 N12 C40 N11 -1.8(7) . . . . ?
C47 N12 C40 N11 -179.0(5) . . . . ?
C40 N12 C41 C42 1.0(8) . . . . ?
C47 N12 C41 C42 178.0(6) . . . . ?
C40 N11 C42 C41 -1.3(8) . . . . ?
Pd3A N11 C42 C41 173.6(5) 3_666 . . . ?
Pd3 N11 C42 C41 174.5(5) 3_666 . . . ?
N12 C41 C42 N11 0.2(8) . . . . ?
C36 N8 C43 C44 149.0(6) . . . . ?
C34 N8 C43 C44 -28.0(8) . . . . ?
C36 N8 C43 C48 -28.9(8) . . . . ?
C34 N8 C43 C48 154.1(5) . . . . ?
C48 C43 C44 C45 -3.8(8) . . . . ?
N8 C43 C44 C45 178.4(5) . . . . ?
C43 C44 C45 C46 5.2(8) . . . . ?
C43 C44 C45 N10 -176.1(4) . . . . ?
C37 N10 C45 C46 -150.9(5) . . . . ?
C39 N10 C45 C46 30.2(8) . . . . ?
C37 N10 C45 C44 30.3(7) . . . . ?
C39 N10 C45 C44 -148.7(5) . . . . ?
C44 C45 C46 C47 -3.3(8) . . . . ?
N10 C45 C46 C47 178.0(4) . . . . ?
C45 C46 C47 C48 0.0(8) . . . . ?
C45 C46 C47 N12 179.8(5) . . . . ?
C41 N12 C47 C48 -164.2(6) . . . . ?
C40 N12 C47 C48 12.4(8) . . . . ?
C41 N12 C47 C46 15.9(9) . . . . ?
C40 N12 C47 C46 -167.5(5) . . . . ?
C46 C47 C48 C43 1.3(8) . . . . ?
N12 C47 C48 C43 -178.6(5) . . . . ?
C44 C43 C48 C47 0.7(8) . . . . ?
N8 C43 C48 C47 178.5(5) . . . . ?
C49A N19A N20A C55A -179.5(8) . . . . ?
N20A N19A C49A C50A -174.1(7) . . . . ?
N20A N19A C49A C54A 7.0(12) . . . . ?
C54A C49A C50A C51A 0.0 . . . . ?
N19A C49A C50A C51A -179.0(7) . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C49A 0.0 . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
N19A C49A C54A C53A 178.8(9) . . . . ?
N19A N20A C55A C57A 178.3(11) . . . . ?
N19A N20A C55A C56A -7.0(19) . . . . ?
N20A C55A C56A N21A -169.4(14) . . . . ?
C57A C55A C56A N21A 5.5(14) . . . . ?
N20A C55A C56A C60A -9(3) . . . . ?
C57A C55A C56A C60A 165.5(15) . . . . ?
C60A C56A N21A N22A -166(2) . . . . ?
C55A C56A N21A N22A -10.7(19) . . . . ?
C60A C56A N21A C59A 29(3) . . . . ?
C55A C56A N21A C59A -175.9(11) . . . . ?
C56A N21A N22A C57A 10.2(19) . . . . ?
C59A N21A N22A C57A 176.7(10) . . . . ?
N21A N22A C57A C58A -172.5(14) . . . . ?
N21A N22A C57A C55A -4.3(15) . . . . ?
N20A C55A C57A N22A 175.5(11) . . . . ?
C56A C55A C57A N22A -1.0(16) . . . . ?
N20A C55A C57A C58A -17(2) . . . . ?
C56A C55A C57A C58A 166.8(16) . . . . ?
C49 N19 N20 C55 -176.0(9) . . . . ?
N20 N19 C49 C50 179.8(9) . . . . ?
N20 N19 C49 C54 -7.2(16) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
N19 C49 C50 C51 173.4(10) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
N19 C49 C54 C53 -172.7(11) . . . . ?
N19 N20 C55 C56 0.8(16) . . . . ?
N19 N20 C55 C57 -178.8(9) . . . . ?
N20 C55 C56 C60 -17(3) . . . . ?
C57 C55 C56 C60 162(2) . . . . ?
N20 C55 C56 N21 -179.6(11) . . . . ?
C57 C55 C56 N21 0.0 . . . . ?
C60 C56 N21 N22 -167.5(17) . . . . ?
C55 C56 N21 N22 0.0 . . . . ?
C60 C56 N21 C59 19.0(18) . . . . ?
C55 C56 N21 C59 -173.5(14) . . . . ?
C56 N21 N22 C57 0.0 . . . . ?
C59 N21 N22 C57 174.0(12) . . . . ?
N20 C55 C57 C58 -3.9(16) . . . . ?
C56 C55 C57 C58 176.4(16) . . . . ?
N20 C55 C57 N22 179.7(8) . . . . ?
C56 C55 C57 N22 0.0 . . . . ?
N21 N22 C57 C58 -176.8(15) . . . . ?
N21 N22 C57 C55 0.0 . . . . ?
_refine_diff_density_max 1.269
_refine_diff_density_min -1.103
_refine_diff_density_rms 0.102
_shelx_res_file
;
rk95_sq.res created by SHELXL-2014/7
TITL rk95a_a.res in P2(1)/c
REM Old TITL rk95a in P2(1)/a
REM SHELXT solution in P2(1)/c
REM R1 0.252, Rweak 0.045, Alpha 0.070, Orientation a =c, b =-b, C12 =a
REM Formula found by SHELXT: C60 N30 O12 Pd3
REM C13A 1 1.143319 0.315341 1.233023 -21.00000 0.15069
REM C18A 1 0.99600 0.29860 0.86420 -21.00000 0.05000
REM C10A 1 0.916584 0.670757 1.428959 -61.00000 0.05918
REM C60 1 0.327871 0.545333 0.323195 41.00000 0.24347
REM
REM
REM
CELL 1.54184 22.2791 41.4992 15.0897 90 138.302 90
ZERR 2 0.0005 0.0004 0.0003 0 0.004 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O Pd
UNIT 237.71 341.33 102.63 46.19 12
L.S. 50
PLAN -200
TEMP -173
SIZE 0.178 0.103 0.082
BOND $H
CONF
WPDB -2
BUMP
SHEL 20.0 0.85
fmap 2 53
EQIV_$1 -1+x,y,-1+z
RIGU 0.01 N19A > H60C
RIGU 0.01 N19 > H60F
RIGU 0.01 N25 > O9
ISOR 0.01 N25 O7
ISOR 0.01 C8 C12
ISOR 0.01 N27 O14
DFIX 1.4 0.01 N20A C55A
DFIX 1.4 0.01 N19 C49
DFIX 1.4 0.01 N20 C55
DFIX 1.25 0.01 N20 N19
DFIX 1.25 0.01 N20A N19A
DFIX 1.5 0.01 N21A C59A
DFIX 1.5 0.01 N21 C59
DFIX 1.5 0.01 C7 C8
DANG 2.3 N20A C49A
DANG 2.3 N20 C49
DANG 2.3 N20 C49
DANG 2.3 N19 C55
DANG 2.3 C59A N21A
EADP O15 O13
EADP N6 C11
EADP N16 C25
DFIX -2.1 0.01 H35 H16E_$1
acta
DAMP 700
REM OMIT -5 4 2
OMIT -8 3 2
OMIT -5 1 5
OMIT 5 5 1
OMIT -2 8 3
OMIT -6 5 3
OMIT 0 5 3
OMIT -1 1 4
OMIT -7 6 1
OMIT 1 7 1
OMIT -5 2 4
OMIT 5 7 1
REM OMIT -1 19 3
REM OMIT -11 10 4
REM OMIT -3 9 2
REM OMIT 0 20 0
REM OMIT -2 1 3
REM OMIT 0 12 0
REM
REM
REM
ABIN
ACTA
REM WGHT 0.185900 21.622404
WGHT 0.148700 16.972500
FVAR 0.14091 0.92221 0.55127 0.84636 0.92788 1.60986 0.94436
FVAR 0.38700 0.21926
PD1 5 0.438940 0.330618 0.700721 11.00000 0.07667 0.11172 =
0.07996 -0.00054 0.05890 -0.01608
N1 3 0.482539 0.310151 0.866035 11.00000 0.11852 0.11641 =
0.09597 0.01097 0.07980 -0.01462
N2 3 0.387066 0.285628 0.614911 11.00000 0.10789 0.12507 =
0.11684 -0.01803 0.08673 -0.04051
C1 1 0.464536 0.274416 0.835328 11.00000 0.16083 0.11398 =
0.13698 0.01769 0.10602 -0.02821
AFIX 23
H1A 2 0.516181 0.264174 0.861632 11.00000 -1.20000
H1B 2 0.458280 0.264289 0.887517 11.00000 -1.20000
AFIX 0
C2 1 0.381004 0.269060 0.691294 11.00000 0.16037 0.13371 =
0.13764 -0.02259 0.11810 -0.05120
AFIX 23
H2A 2 0.372567 0.245707 0.671456 11.00000 -1.20000
H2B 2 0.328275 0.277089 0.666854 11.00000 -1.20000
AFIX 0
C3 1 0.427482 0.324014 0.877732 11.00000 0.27118 0.18926 =
0.19849 0.00298 0.21096 -0.02386
AFIX 137
H3A 2 0.445619 0.314392 0.954297 11.00000 -1.50000
H3B 2 0.363567 0.319453 0.796317 11.00000 -1.50000
H3C 2 0.436799 0.347378 0.890326 11.00000 -1.50000
AFIX 0
C4 1 0.579836 0.315652 0.987442 11.00000 0.15910 0.13214 =
0.08925 0.00569 0.07867 -0.03006
AFIX 137
H4A 2 0.592210 0.338849 1.000398 11.00000 -1.50000
H4B 2 0.614194 0.305117 0.977994 11.00000 -1.50000
H4C 2 0.597730 0.306646 1.064574 11.00000 -1.50000
AFIX 0
C5 1 0.446858 0.269829 0.613286 11.00000 0.16189 0.10209 =
0.15161 -0.03323 0.12741 -0.04236
AFIX 137
H5A 2 0.442330 0.281463 0.551954 11.00000 -1.50000
H5B 2 0.427786 0.247432 0.583712 11.00000 -1.50000
H5C 2 0.509488 0.270277 0.703130 11.00000 -1.50000
AFIX 0
C6 1 0.294120 0.287153 0.476149 11.00000 0.09448 0.17091 =
0.11137 -0.03939 0.06961 -0.05459
AFIX 137
H6A 2 0.270914 0.265246 0.442283 11.00000 -1.50000
H6B 2 0.294950 0.298382 0.419938 11.00000 -1.50000
H6C 2 0.255104 0.298837 0.474575 11.00000 -1.50000
AFIX 0
PART 1
PD2 5 0.910194 0.356277 0.872683 21.00000 0.04398 0.10599 =
0.09105 0.00429 0.04278 0.01071
N3 3 1.018468 0.340091 1.063256 21.00000 0.05270 0.15526 =
0.11660 0.03613 0.05057 0.02185
N4 3 0.921750 0.314326 0.812472 21.00000 0.07637 0.11409 =
0.14855 0.00410 0.07660 0.01839
C13 1 1.060369 0.315779 1.054479 21.00000 0.09726 0.25460 =
0.16278 0.07248 0.08916 0.07822
AFIX 23
H13A 2 1.095633 0.326304 1.045740 21.00000 -1.20000
H13B 2 1.102336 0.302709 1.136986 21.00000 -1.20000
AFIX 0
C14 1 0.993127 0.295267 0.941884 21.00000 0.15215 0.14235 =
0.19892 0.05572 0.12561 0.08596
AFIX 23
H14A 2 0.963451 0.282694 0.956699 21.00000 -1.20000
H14B 2 1.022642 0.279863 0.933564 21.00000 -1.20000
AFIX 0
C15 1 0.988324 0.327292 1.117858 21.00000 0.09500 0.15347 =
0.12251 0.04321 0.07334 0.02234
AFIX 137
H15A 2 1.037595 0.315052 1.199432 21.00000 -1.50000
H15B 2 0.936052 0.313159 1.051788 21.00000 -1.50000
H15C 2 0.971580 0.345283 1.138121 21.00000 -1.50000
AFIX 0
C16 1 1.086575 0.364468 1.157699 21.00000 0.05223 0.24262 =
0.10588 0.03971 0.03876 -0.01049
AFIX 137
H16A 2 1.108434 0.373866 1.126218 21.00000 -1.50000
H16B 2 1.137080 0.354493 1.245075 21.00000 -1.50000
H16C 2 1.059971 0.381424 1.165259 21.00000 -1.50000
AFIX 0
C17 1 0.953290 0.322609 0.758332 21.00000 0.16505 0.18430 =
0.19716 0.00411 0.15355 0.04107
AFIX 137
H17A 2 0.973337 0.303032 0.749911 21.00000 -1.50000
H17B 2 1.003743 0.337791 0.818326 21.00000 -1.50000
H17C 2 0.903937 0.332557 0.670460 21.00000 -1.50000
AFIX 0
C18 1 0.837808 0.295830 0.719076 21.00000 0.12355 0.13245 =
0.15731 -0.01079 0.09915 0.02816
AFIX 137
H18A 2 0.848651 0.274729 0.703882 21.00000 -1.50000
H18B 2 0.792133 0.307485 0.634400 21.00000 -1.50000
H18C 2 0.816366 0.292875 0.756335 21.00000 -1.50000
AFIX 0
PART 0
PART 2
PD2A 5 0.917513 0.363453 0.916603 -21.00000 0.05001
SAME N3 > C18
N3A 3 1.021145 0.350068 1.108691 -21.00000 0.05989
N4A 3 0.935800 0.318782 0.871394 -21.00000 0.05069
C13A 1 1.068630 0.324945 1.115419 -21.00000 0.08138
AFIX 23
H13C 2 1.106579 0.334462 1.110030 -21.00000 -1.20000
H13D 2 1.108774 0.313556 1.201732 -21.00000 -1.20000
AFIX 0
C14A 1 1.006297 0.302401 1.008255 -21.00000 0.04442
AFIX 23
H14C 2 0.975038 0.290611 1.021863 -21.00000 -1.20000
H14D 2 1.040300 0.286472 1.010103 -21.00000 -1.20000
AFIX 0
C15A 1 0.988374 0.341117 1.162941 -21.00000 0.04360
AFIX 137
H15D 2 1.039597 0.334284 1.255931 -21.00000 -1.50000
H15E 2 0.944903 0.323406 1.110271 -21.00000 -1.50000
H15F 2 0.959134 0.359791 1.158193 -21.00000 -1.50000
AFIX 0
C16A 1 1.074745 0.378799 1.176617 -21.00000 0.08489
AFIX 33
H16D 2 1.039925 0.395305 1.169658 -21.00000 -1.50000
H16E 2 1.129661 0.373868 1.270697 -21.00000 -1.50000
H16F 2 1.091155 0.386791 1.135758 -21.00000 -1.50000
AFIX 0
C17A 1 0.971998 0.323391 0.821495 -21.00000 0.05348
AFIX 137
H17D 2 0.922561 0.322475 0.723937 -21.00000 -1.50000
H17E 2 1.015770 0.306342 0.856667 -21.00000 -1.50000
H17F 2 1.001795 0.344429 0.850613 -21.00000 -1.50000
AFIX 0
C18A 1 0.854904 0.298284 0.779849 -21.00000 -1.20000
AFIX 137
H18D 2 0.805286 0.310079 0.697029 -21.00000 -1.50000
H18E 2 0.837718 0.292402 0.821493 -21.00000 -1.50000
H18F 2 0.867795 0.278708 0.760011 -21.00000 -1.50000
AFIX 0
PART 0
PART 9
PD3 5 0.898858 0.592484 1.330292 51.00000 0.06912 0.09314 =
0.05990 0.00483 0.04353 0.00412
PART 0
PART 10
PD3A 5 0.874924 0.591971 1.347072 -51.00000 0.09186
PART 0
N5 3 0.939464 0.639754 1.378196 11.00000 0.08784 0.10267 =
0.09559 -0.01884 0.05771 -0.00861
N6 3 1.034812 0.582060 1.487525 11.00000 0.08589 0.13574 =
0.07745 0.00562 0.04450 0.00980
C7 1 1.036871 0.639747 1.508490 11.00000 0.12705 0.11013 =
0.14541 -0.01963 0.06250 -0.02032
AFIX 23
H7A 2 1.063694 0.660447 1.518840 11.00000 -1.20000
H7B 2 1.043092 0.638380 1.580562 11.00000 -1.20000
AFIX 0
C8 1 1.087824 0.613254 1.524283 11.00000 0.11146 0.13034 =
0.15704 -0.00273 0.07778 -0.01664
AFIX 23
H8A 2 1.149500 0.612189 1.617307 11.00000 -1.20000
H8B 2 1.092377 0.616303 1.464386 11.00000 -1.20000
AFIX 0
C9 1 0.895557 0.656821 1.402686 11.00000 0.17731 0.11352 =
0.16924 -0.03292 0.13813 -0.01806
AFIX 137
H9A 2 0.917920 0.679027 1.429765 11.00000 -1.50000
H9B 2 0.909153 0.645895 1.473680 11.00000 -1.50000
H9C 2 0.830150 0.656988 1.321040 11.00000 -1.50000
AFIX 0
C10 1 0.914626 0.655873 1.268295 11.00000 0.19485 0.10026 =
0.14991 -0.00907 0.13551 -0.02761
AFIX 137
H10A 2 0.929670 0.678820 1.289020 11.00000 -1.50000
H10B 2 0.849662 0.653445 1.186559 11.00000 -1.50000
H10C 2 0.947881 0.646170 1.255570 11.00000 -1.50000
AFIX 0
C11 1 1.063266 0.559839 1.449734 11.00000 0.08589 0.13574 =
0.07745 0.00562 0.04450 0.00980
AFIX 137
H11A 2 1.129163 0.560334 1.517145 11.00000 -1.50000
H11B 2 1.036116 0.566248 1.363268 11.00000 -1.50000
H11C 2 1.043685 0.537970 1.443335 11.00000 -1.50000
AFIX 0
C12 1 1.058851 0.568845 1.600436 11.00000 0.14025 0.21247 =
0.10234 0.04403 0.08397 0.05394
AFIX 137
H12A 2 1.030929 0.547597 1.576788 11.00000 -1.50000
H12B 2 1.037192 0.583298 1.623308 11.00000 -1.50000
H12C 2 1.124583 0.566763 1.677070 11.00000 -1.50000
AFIX 0
N7 3 0.397826 0.349545 0.538147 11.00000 0.05368 0.12995 =
0.06917 0.00245 0.04373 -0.00737
N8 3 0.401520 0.366660 0.405451 11.00000 0.04410 0.12434 =
0.06151 0.00647 0.03416 -0.00504
N9 3 0.804200 0.372271 0.688645 11.00000 0.05056 0.09323 =
0.08977 -0.00131 0.04994 0.00209
N10 3 0.660973 0.382700 0.503088 11.00000 0.05272 0.09099 =
0.08214 0.00006 0.04795 -0.00045
N11 3 0.234410 0.396586 -0.166171 11.00000 0.06945 0.10062 =
0.06967 0.00247 0.05106 0.00344
N12 3 0.359266 0.388952 0.044909 11.00000 0.06007 0.10061 =
0.06423 0.00807 0.04260 0.00742
C19 1 0.573270 0.383485 0.851460 11.00000 0.06904 0.09255 =
0.08324 0.01157 0.05557 0.00569
AFIX 43
H19 2 0.615453 0.370107 0.868069 11.00000 -1.20000
AFIX 0
C20 1 0.456802 0.399918 0.791511 11.00000 0.09089 0.11964 =
0.11962 0.00377 0.08465 0.00429
AFIX 43
H20 2 0.399350 0.400293 0.756079 11.00000 -1.20000
AFIX 0
C21 1 0.515178 0.425269 0.852552 11.00000 0.09866 0.10651 =
0.13240 0.00158 0.09220 0.00038
AFIX 43
H21 2 0.506503 0.446249 0.866690 11.00000 -1.20000
AFIX 0
C22 1 0.842657 0.526927 1.201932 11.00000 0.09530 0.09480 =
0.06541 0.00486 0.05766 0.00017
AFIX 43
H22 2 0.858201 0.531403 1.159243 11.00000 -1.20000
AFIX 0
C23 1 0.826781 0.530611 1.326753 11.00000 0.14327 0.10550 =
0.11494 0.00290 0.10669 0.00153
AFIX 43
H23 2 0.830082 0.538628 1.389273 11.00000 -1.20000
AFIX 0
C24 1 0.790021 0.502553 1.262286 11.00000 0.14712 0.10645 =
0.11932 0.00606 0.11185 -0.00532
AFIX 43
H24 2 0.762060 0.487255 1.269402 11.00000 -1.20000
AFIX 0
C25 1 0.844983 0.398580 0.947499 11.00000 0.05770 0.11147 =
0.08765 -0.00413 0.04975 -0.00814
AFIX 43
H25 2 0.810982 0.381113 0.933271 11.00000 -1.20000
AFIX 0
C26 1 0.901615 0.447335 0.991382 11.00000 0.08896 0.12375 =
0.13037 -0.02854 0.08422 -0.03274
AFIX 43
H26 2 0.916002 0.469472 1.014810 11.00000 -1.20000
AFIX 0
C27 1 0.931981 0.427362 0.959985 11.00000 0.07973 0.13902 =
0.13210 -0.02702 0.07697 -0.02767
AFIX 43
H27 2 0.970546 0.433456 0.955084 11.00000 -1.20000
AFIX 0
C28 1 0.667355 0.431732 0.953629 11.00000 0.07968 0.09364 =
0.08472 0.01202 0.06058 0.00022
C29 1 0.695735 0.457504 1.035883 11.00000 0.09025 0.09233 =
0.08373 0.01909 0.06593 0.01147
AFIX 43
H29 2 0.662542 0.463719 1.050366 11.00000 -1.20000
AFIX 0
C30 1 0.771889 0.473968 1.096189 11.00000 0.09671 0.08525 =
0.07845 0.00903 0.06211 -0.00187
C31 1 0.822416 0.465335 1.080778 11.00000 0.08382 0.10085 =
0.08003 -0.00025 0.06058 -0.00813
AFIX 43
H31 2 0.875524 0.476928 1.124283 11.00000 -1.20000
AFIX 0
C32 1 0.794808 0.439362 1.000549 11.00000 0.07102 0.10311 =
0.07465 -0.00410 0.04904 -0.01029
C33 1 0.715221 0.423031 0.933054 11.00000 0.07770 0.09546 =
0.08734 0.00340 0.06272 -0.00253
AFIX 43
H33 2 0.694566 0.406021 0.873359 11.00000 -1.20000
AFIX 0
N13 3 0.492756 0.373989 0.788682 11.00000 0.07363 0.10547 =
0.08507 0.00844 0.06073 -0.00185
N14 3 0.588106 0.414125 0.888654 11.00000 0.08144 0.09113 =
0.09247 0.00924 0.06806 0.00313
N15 3 0.898018 0.396926 0.936430 11.00000 0.05093 0.11878 =
0.08934 -0.00828 0.04570 -0.01210
N16 3 0.845814 0.428961 0.982321 11.00000 0.05770 0.11147 =
0.08765 -0.00413 0.04975 -0.00814
N17 3 0.859233 0.546122 1.288112 11.00000 0.09974 0.10126 =
0.07247 0.01503 0.06222 0.00736
N18 3 0.800539 0.500125 1.183596 11.00000 0.11100 0.09676 =
0.08191 0.00531 0.07314 -0.00323
C34 1 0.446553 0.350867 0.520309 11.00000 0.05671 0.10912 =
0.07129 0.00437 0.04645 -0.00642
AFIX 43
H34 2 0.505383 0.342026 0.579332 11.00000 -1.20000
AFIX 0
C35 1 0.318682 0.364835 0.432195 11.00000 0.04576 0.19142 =
0.07175 0.00848 0.04080 -0.00150
AFIX 43
H35 2 0.269653 0.367503 0.418031 11.00000 -1.20000
AFIX 0
C36 1 0.321268 0.375466 0.351441 11.00000 0.05384 0.18854 =
0.07046 0.00816 0.04611 0.00656
AFIX 43
H36 2 0.275050 0.387090 0.270808 11.00000 -1.20000
AFIX 0
C37 1 0.718263 0.366191 0.617704 11.00000 0.05325 0.08853 =
0.08736 0.00166 0.04997 0.00344
AFIX 43
H37 2 0.700768 0.352169 0.645120 11.00000 -1.20000
AFIX 0
C38 1 0.798607 0.393934 0.616891 11.00000 0.05194 0.13464 =
0.09947 0.00190 0.05450 -0.00245
AFIX 43
H38 2 0.849097 0.403577 0.644242 11.00000 -1.20000
AFIX 0
C39 1 0.710013 0.400376 0.498272 11.00000 0.05724 0.12553 =
0.10121 0.01846 0.05600 0.00613
AFIX 43
H39 2 0.687955 0.414111 0.428487 11.00000 -1.20000
AFIX 0
C40 1 0.267969 0.393140 -0.049650 11.00000 0.05784 0.10899 =
0.07077 0.00904 0.04712 0.00546
AFIX 43
H40 2 0.234272 0.393490 -0.033250 11.00000 -1.20000
AFIX 0
C41 1 0.380284 0.388979 -0.018042 11.00000 0.06263 0.18697 =
0.07819 0.01276 0.05365 0.01695
AFIX 43
H41 2 0.438709 0.386229 0.021592 11.00000 -1.20000
AFIX 0
C42 1 0.301568 0.393728 -0.150594 11.00000 0.08533 0.14772 =
0.08437 0.00555 0.06819 0.00620
AFIX 43
H42 2 0.295758 0.394802 -0.219627 11.00000 -1.20000
AFIX 0
C43 1 0.437790 0.373061 0.359622 11.00000 0.05633 0.10086 =
0.06802 0.00227 0.04505 -0.00149
C44 1 0.529934 0.376227 0.451510 11.00000 0.05623 0.09648 =
0.06731 0.00537 0.04410 0.00582
AFIX 43
H44 2 0.569017 0.374751 0.544332 11.00000 -1.20000
AFIX 0
C45 1 0.563892 0.381613 0.404763 11.00000 0.05289 0.08500 =
0.07779 0.00475 0.04789 0.00546
C46 1 0.509940 0.386289 0.274103 11.00000 0.05896 0.08869 =
0.07730 0.00650 0.05080 0.00298
AFIX 43
H46 2 0.535032 0.391038 0.245322 11.00000 -1.20000
AFIX 0
C47 1 0.417019 0.384003 0.182804 11.00000 0.05970 0.09313 =
0.06634 0.00474 0.04461 0.00462
C48 1 0.379521 0.377080 0.223360 11.00000 0.04750 0.10521 =
0.06942 0.00322 0.04033 -0.00272
AFIX 43
H48 2 0.316056 0.375120 0.160421 11.00000 -1.20000
AFIX 0
PART 6
N19A 3 0.632069 0.483270 0.689850 81.00000 0.11727
N20A 3 0.611677 0.501955 0.729120 81.00000 0.11072
AFIX 66
C49A 1 0.710927 0.496759 0.735866 81.00000 0.11120
C50A 1 0.732469 0.478942 0.684536 81.00000 0.11809
AFIX 43
H50A 2 0.695854 0.461182 0.627292 81.00000 -1.20000
AFIX 65
C51A 1 0.807584 0.487109 0.716963 81.00000 0.14184
AFIX 43
H51A 2 0.822307 0.474932 0.681880 81.00000 -1.20000
AFIX 65
C52A 1 0.861158 0.513093 0.800719 81.00000 0.11557
AFIX 43
H52A 2 0.912497 0.518675 0.822882 81.00000 -1.20000
AFIX 65
C53A 1 0.839618 0.530912 0.852050 81.00000 0.13377
AFIX 43
H53A 2 0.876233 0.548671 0.909292 81.00000 -1.20000
AFIX 65
C54A 1 0.764503 0.522744 0.819624 81.00000 0.12396
AFIX 43
H54A 2 0.749780 0.534921 0.854707 81.00000 -1.20000
AFIX 0
C55A 1 0.534675 0.488585 0.685107 81.00000 0.12517
C56A 1 0.466472 0.461060 0.597468 81.00000 0.11602
N21A 3 0.406355 0.470497 0.594257 81.00000 0.12127
N22A 3 0.418761 0.493130 0.668090 81.00000 0.11256
C57A 1 0.501491 0.506856 0.725365 81.00000 0.11011
C58A 1 0.553430 0.531579 0.831954 81.00000 0.10194
AFIX 137
H58A 2 0.518620 0.551637 0.796028 81.00000 -1.50000
H58B 2 0.610918 0.535522 0.865125 81.00000 -1.50000
H58C 2 0.565073 0.523914 0.905145 81.00000 -1.50000
AFIX 0
C59A 1 0.322956 0.449874 0.524942 81.00000 -1.20000
AFIX 137
H59A 2 0.292791 0.458835 0.543963 81.00000 -1.50000
H59B 2 0.341933 0.427707 0.558269 81.00000 -1.50000
H59C 2 0.281130 0.449971 0.428530 81.00000 -1.50000
AFIX 0
C60A 1 0.463261 0.443259 0.518906 81.00000 0.12911
AFIX 137
H60A 2 0.400180 0.439461 0.432920 81.00000 -1.50000
H60B 2 0.493426 0.422563 0.562191 81.00000 -1.50000
H60C 2 0.493850 0.454855 0.504688 81.00000 -1.50000
AFIX 0
PART 0
PART 5
N19 3 0.553262 0.542785 0.557589 31.00000 0.35954 0.11269 =
0.22565 -0.01402 0.21607 0.00670
N20 3 0.563958 0.536323 0.650289 31.00000 0.31997 0.07280 =
0.18582 -0.01397 0.18993 -0.00333
AFIX 66
C49 1 0.639786 0.542787 0.615778 31.00000 0.34130 0.08178 =
0.23884 -0.00542 0.21964 0.00396
C50 1 0.642755 0.549381 0.528786 31.00000 0.36440 0.17313 =
0.24428 -0.00314 0.23001 0.01412
AFIX 43
H50 2 0.588307 0.551197 0.435915 31.00000 -1.20000
AFIX 65
C51 1 0.725391 0.553318 0.577680 31.00000 0.35296 0.23461 =
0.23537 -0.02783 0.22313 -0.01368
AFIX 43
H51 2 0.727420 0.557825 0.518224 31.00000 -1.20000
AFIX 65
C52 1 0.805057 0.550661 0.713565 31.00000 0.32741 0.12490 =
0.21876 -0.00482 0.21122 0.01715
AFIX 43
H52 2 0.861535 0.553351 0.746981 31.00000 -1.20000
AFIX 65
C53 1 0.802089 0.544067 0.800559 31.00000 0.34556 0.20408 =
0.23396 -0.01659 0.21668 -0.00874
AFIX 43
H53 2 0.856538 0.542251 0.893430 31.00000 -1.20000
AFIX 65
C54 1 0.719454 0.540130 0.751667 31.00000 0.36742 0.19728 =
0.25021 0.00068 0.23610 0.01692
AFIX 43
H54 2 0.717426 0.535623 0.811123 31.00000 -1.20000
AFIX 56
C55 1 0.475827 0.534276 0.586758 31.00000 0.29080 0.10070 =
0.18255 0.01807 0.15219 0.03475
C56 1 0.386277 0.537143 0.455509 31.00000 0.29921 0.09462 =
0.18317 0.00467 0.15106 0.02550
N21 3 0.326227 0.532316 0.461426 31.00000 0.28926 0.15713 =
0.20234 0.03160 0.15048 0.04745
N22 3 0.378663 0.526466 0.596333 31.00000 0.25794 0.14334 =
0.18437 0.01945 0.13524 0.04231
C57 1 0.471122 0.527677 0.673792 31.00000 0.25701 0.06686 =
0.17584 0.03020 0.14863 0.02931
AFIX 0
C58 1 0.531028 0.522109 0.792523 31.00000 0.26325 0.11065 =
0.16509 0.01370 0.13666 0.02748
AFIX 137
H58D 2 0.573027 0.540341 0.840389 31.00000 -1.50000
H58E 2 0.563426 0.502600 0.810168 31.00000 -1.50000
H58F 2 0.504990 0.518893 0.822858 31.00000 -1.50000
AFIX 0
C59 1 0.224977 0.529680 0.349702 31.00000 0.27509 0.40671 =
0.19684 0.09707 0.11718 0.01279
AFIX 137
H59D 2 0.202210 0.532622 0.385039 31.00000 -1.50000
H59E 2 0.207252 0.508363 0.308303 31.00000 -1.50000
H59F 2 0.199518 0.546340 0.282989 31.00000 -1.50000
AFIX 0
C60 1 0.346179 0.548312 0.345202 31.00000 0.26307 0.26087 =
0.17981 0.05545 0.13064 0.05454
AFIX 137
H60D 2 0.336671 0.571497 0.342782 31.00000 -1.50000
H60E 2 0.287722 0.537545 0.274070 31.00000 -1.50000
H60F 2 0.382712 0.544650 0.332287 31.00000 -1.50000
AFIX 0
PART 0
N23 3 1.093996 0.402326 0.923884 11.00000 0.06776 0.10155 =
0.08603 -0.00473 0.05722 -0.00104
O1 4 1.151294 0.382899 1.010187 11.00000 0.06907 0.16904 =
0.10508 0.03511 0.06027 0.02192
O2 4 1.016976 0.401938 0.869739 11.00000 0.07152 0.19486 =
0.18517 0.04309 0.08877 0.02286
O3 4 1.110424 0.422829 0.887325 11.00000 0.12751 0.15900 =
0.18611 0.05239 0.12548 0.02859
N24 3 0.687534 0.330745 0.809932 11.00000 0.05778 0.10937 =
0.08573 -0.00299 0.04388 -0.00413
O4 4 0.756136 0.318933 0.851387 11.00000 0.08282 0.11497 =
0.17159 0.02416 0.08804 0.01419
O5 4 0.663534 0.358674 0.763708 11.00000 0.06101 0.10715 =
0.07408 0.00187 0.04461 -0.00108
O6 4 0.643587 0.315180 0.817963 11.00000 0.09800 0.12826 =
0.12916 0.02045 0.08445 -0.00139
SAME N23 > O3
N25 3 0.644783 0.408946 0.195447 11.00000 0.17162 0.18691 =
0.10908 0.02041 0.09359 -0.01490
O7 4 0.707360 0.425818 0.242328 11.00000 0.13213 0.26994 =
0.16814 0.05032 0.10780 -0.02296
O8 4 0.589168 0.427052 0.179691 11.00000 0.16580 0.33721 =
0.21840 -0.02194 0.14037 0.00443
O9 4 0.609599 0.382879 0.171474 11.00000 0.20929 0.28828 =
0.25383 -0.04625 0.18226 -0.06075
PART 7
SAME N23 > O3
N27 3 0.777898 0.620811 1.459593 41.00000 0.18460 0.23018 =
0.15916 0.00144 0.14042 0.00421
O13 4 0.735727 0.644881 1.399696 41.00000 0.36736 0.24532 =
0.41875 -0.01460 0.35191 -0.00119
O14 4 0.847484 0.635996 1.574481 41.00000 0.40614 0.42444 =
0.33522 -0.05919 0.29104 -0.00889
O15 4 0.806796 0.592362 1.471944 41.00000 0.36736 0.24532 =
0.41875 -0.01460 0.35191 -0.00119
PART 0
HKLF 4
REM rk95a_a.res in P2(1)/c
REM R1 = 0.0826 for 14013 Fo > 4sig(Fo) and 0.0878 for all 15815 data
REM 990 parameters refined using 225 restraints
END
WGHT 0.1435 17.9670
REM Highest difference peak 1.269, deepest hole -1.103, 1-sigma level 0.102
Q1 1 0.4431 0.3015 0.6942 11.00000 0.05 1.27
Q2 1 0.6785 0.3837 0.1837 11.00000 0.05 1.10
Q3 1 0.9009 0.6181 1.3351 11.00000 0.05 1.09
Q4 1 0.3967 0.3434 0.6808 11.00000 0.05 1.06
Q5 1 0.9174 0.3619 0.8262 11.00000 0.05 1.04
Q6 1 0.4435 0.3183 0.6588 11.00000 0.05 1.04
Q7 1 0.9194 0.3769 0.8987 11.00000 0.05 0.99
Q8 1 0.4804 0.3454 0.7409 11.00000 0.05 0.88
Q9 1 0.4567 0.3227 0.7772 11.00000 0.05 0.86
Q10 1 0.9582 0.6176 1.6488 11.00000 0.05 0.79
Q11 1 0.4163 0.3358 0.7431 11.00000 0.05 0.75
Q12 1 0.8598 0.5801 1.5256 11.00000 0.05 0.70
Q13 1 0.3365 0.5168 0.6610 11.00000 0.05 0.67
Q14 1 0.8963 0.5989 1.2802 11.00000 0.05 0.65
Q15 1 1.0567 0.6051 1.5675 11.00000 0.05 0.56
Q16 1 0.5819 0.4805 0.6705 11.00000 0.05 0.51
Q17 1 0.6022 0.4581 0.1374 11.00000 0.05 0.50
Q18 1 0.4787 0.4399 0.5993 11.00000 0.05 0.49
Q19 1 0.9311 0.5106 0.9271 11.00000 0.05 0.47
Q20 1 1.0819 0.3979 0.8354 11.00000 0.05 0.45
Q21 1 0.9061 0.5981 1.5744 11.00000 0.05 0.45
Q22 1 0.6243 0.5356 0.7006 11.00000 0.05 0.45
Q23 1 0.7719 0.5815 1.4269 11.00000 0.05 0.44
Q24 1 0.6239 0.4492 0.1591 11.00000 0.05 0.44
Q25 1 0.4994 0.4607 0.4593 11.00000 0.05 0.44
Q26 1 0.8539 0.5846 1.6257 11.00000 0.05 0.42
Q27 1 0.7577 0.5398 0.8251 11.00000 0.05 0.42
Q28 1 0.4041 0.5027 0.7151 11.00000 0.05 0.41
Q29 1 1.1619 0.4175 0.9994 11.00000 0.05 0.39
Q30 1 1.2218 0.3403 1.5230 11.00000 0.05 0.38
Q31 1 0.4597 0.2554 0.7626 11.00000 0.05 0.37
Q32 1 0.7153 0.5232 0.8468 11.00000 0.05 0.35
Q33 1 0.4002 0.3443 0.3966 11.00000 0.05 0.34
Q34 1 1.2771 0.3380 1.6430 11.00000 0.05 0.34
Q35 1 1.1562 0.3404 1.4410 11.00000 0.05 0.33
Q36 1 0.9983 0.5557 1.5806 11.00000 0.05 0.33
Q37 1 0.7971 0.5951 1.5048 11.00000 0.05 0.32
Q38 1 0.6429 0.5412 0.6563 11.00000 0.05 0.31
Q39 1 1.0649 0.5822 1.4349 11.00000 0.05 0.31
Q40 1 0.4977 0.4779 0.6353 11.00000 0.05 0.30
Q41 1 0.4200 0.3559 0.4387 11.00000 0.05 0.29
Q42 1 0.5717 0.5394 0.8857 11.00000 0.05 0.29
Q43 1 0.4026 0.2598 0.6366 11.00000 0.05 0.28
Q44 1 0.8409 0.6596 1.3775 11.00000 0.05 0.28
Q45 1 1.0292 0.4101 0.8361 11.00000 0.05 0.28
Q46 1 0.4222 0.3726 0.3948 11.00000 0.05 0.27
Q47 1 0.4213 0.3392 0.5269 11.00000 0.05 0.27
Q48 1 0.3976 0.5018 0.6013 11.00000 0.05 0.27
Q49 1 0.7150 0.3383 0.8841 11.00000 0.05 0.26
Q50 1 1.0150 0.3017 1.0685 11.00000 0.05 0.26
Q51 1 0.8033 0.5182 1.1961 11.00000 0.05 0.25
Q52 1 0.4371 0.3251 0.5069 11.00000 0.05 0.25
Q53 1 0.7561 0.6216 1.1470 11.00000 0.05 0.25
Q54 1 1.0415 0.6414 1.4442 11.00000 0.05 0.24
Q55 1 0.9168 0.6569 1.3482 11.00000 0.05 0.24
Q56 1 0.8004 0.4576 1.0163 11.00000 0.05 0.24
Q57 1 0.7041 0.4798 0.6902 11.00000 0.05 0.24
Q58 1 0.6009 0.4000 0.1770 11.00000 0.05 0.24
Q59 1 0.5455 0.3766 0.4210 11.00000 0.05 0.24
Q60 1 0.8812 0.6750 1.3634 11.00000 0.05 0.24
Q61 1 0.3258 0.2787 0.5702 11.00000 0.05 0.23
Q62 1 0.7623 0.5601 1.4994 11.00000 0.05 0.22
Q63 1 0.7599 0.4820 0.5570 11.00000 0.05 0.22
Q64 1 0.9171 0.4380 0.9243 11.00000 0.05 0.22
Q65 1 0.8182 0.5574 0.7623 11.00000 0.05 0.21
Q66 1 0.4019 0.3645 0.2729 11.00000 0.05 0.21
Q67 1 0.7785 0.3811 0.5578 11.00000 0.05 0.21
Q68 1 0.9779 0.5831 1.4853 11.00000 0.05 0.21
Q69 1 0.8044 0.3650 0.6208 11.00000 0.05 0.21
Q70 1 0.6563 0.3689 0.4851 11.00000 0.05 0.21
Q71 1 0.5195 0.5351 0.7673 11.00000 0.05 0.21
Q72 1 1.0649 0.4035 0.9410 11.00000 0.05 0.20
Q73 1 0.3079 0.3471 0.3316 11.00000 0.05 0.20
Q74 1 0.4527 0.4625 0.5088 11.00000 0.05 0.20
Q75 1 0.8774 0.4736 0.7070 11.00000 0.05 0.20
Q76 1 0.9227 0.2889 0.8795 11.00000 0.05 0.20
Q77 1 0.4054 0.4821 0.6381 11.00000 0.05 0.20
Q78 1 0.4028 0.3788 0.2176 11.00000 0.05 0.20
Q79 1 1.0809 0.5649 1.5367 11.00000 0.05 0.19
Q80 1 0.3268 0.3416 0.4108 11.00000 0.05 0.19
Q81 1 0.4626 0.3970 0.2163 11.00000 0.05 0.19
Q82 1 0.4192 0.3667 0.1999 11.00000 0.05 0.19
Q83 1 0.6975 0.4361 0.9274 11.00000 0.05 0.19
Q84 1 0.6792 0.3038 0.8722 11.00000 0.05 0.19
Q85 1 0.9410 0.3019 0.6925 11.00000 0.05 0.19
Q86 1 1.0009 0.3030 0.8796 11.00000 0.05 0.19
Q87 1 0.4441 0.2661 0.5602 11.00000 0.05 0.19
Q88 1 0.6875 0.3944 0.5028 11.00000 0.05 0.19
Q89 1 0.4975 0.2799 0.6039 11.00000 0.05 0.19
Q90 1 0.6635 0.3061 0.7797 11.00000 0.05 0.19
Q91 1 0.4415 0.3171 0.8369 11.00000 0.05 0.18
Q92 1 0.8333 0.5368 1.2270 11.00000 0.05 0.18
Q93 1 0.2609 0.5173 0.5809 11.00000 0.05 0.18
Q94 1 0.8799 0.4609 0.9293 11.00000 0.05 0.18
Q95 1 0.4014 0.3585 0.0374 11.00000 0.05 0.18
Q96 1 0.8018 0.3788 0.6524 11.00000 0.05 0.18
Q97 1 0.9178 0.3672 1.1639 11.00000 0.05 0.18
Q98 1 0.7837 0.4914 1.1245 11.00000 0.05 0.18
Q99 1 0.5400 0.5037 0.5407 11.00000 0.05 0.18
Q100 1 0.5021 0.3137 0.5714 11.00000 0.05 0.17
Q101 1 0.5949 0.3568 0.2064 11.00000 0.05 0.17
Q102 1 0.5634 0.4421 0.8368 11.00000 0.05 0.17
Q103 1 0.7822 0.5356 1.3366 11.00000 0.05 0.17
Q104 1 0.6198 0.3008 1.0598 11.00000 0.05 0.17
Q105 1 0.2608 0.3816 -0.0162 11.00000 0.05 0.17
Q106 1 1.0167 0.3200 1.2057 11.00000 0.05 0.16
Q107 1 0.9402 0.5442 1.6387 11.00000 0.05 0.16
Q108 1 0.4378 0.4196 0.5018 11.00000 0.05 0.16
Q109 1 0.4038 0.4005 -0.0043 11.00000 0.05 0.15
Q110 1 0.3426 0.3919 -0.0890 11.00000 0.05 0.15
Q111 1 0.4608 0.3146 1.0339 11.00000 0.05 0.15
Q112 1 0.9553 0.4223 1.1034 11.00000 0.05 0.15
Q113 1 0.7036 0.3976 0.4127 11.00000 0.05 0.15
Q114 1 0.5363 0.3623 0.1433 11.00000 0.05 0.15
Q115 1 1.0191 0.3187 1.2623 11.00000 0.05 0.15
Q116 1 0.9603 0.4235 0.8946 11.00000 0.05 0.15
Q117 1 1.1242 0.2990 1.4539 11.00000 0.05 0.15
Q118 1 0.8775 0.4958 1.5862 11.00000 0.05 0.15
Q119 1 0.5391 0.3697 0.3354 11.00000 0.05 0.14
Q120 1 0.9558 0.6792 1.4319 11.00000 0.05 0.14
Q121 1 0.3836 0.4605 0.5526 11.00000 0.05 0.14
Q122 1 0.8754 0.6580 1.1629 11.00000 0.05 0.14
Q123 1 0.2258 0.7996 0.1715 11.00000 0.05 0.14
Q124 1 0.7417 0.4624 1.0448 11.00000 0.05 0.14
Q125 1 0.3443 0.2834 0.2970 11.00000 0.05 0.14
Q126 1 1.0389 0.2994 1.3778 11.00000 0.05 0.14
Q127 1 0.4564 0.2873 1.0485 11.00000 0.05 0.14
Q128 1 0.8168 0.5573 1.3814 11.00000 0.05 0.14
Q129 1 0.9250 0.5194 0.9902 11.00000 0.05 0.14
Q130 1 0.4627 0.2389 0.6205 11.00000 0.05 0.14
Q131 1 1.1014 0.2813 1.1115 11.00000 0.05 0.14
Q132 1 0.7537 0.7142 1.1059 11.00000 0.05 0.14
Q133 1 0.8015 0.3788 0.7227 11.00000 0.05 0.13
Q134 1 0.9812 0.6365 1.5395 11.00000 0.05 0.13
Q135 1 0.6983 0.3597 0.7619 11.00000 0.05 0.13
Q136 1 0.9810 0.2946 1.3393 11.00000 0.05 0.13
Q137 1 0.7227 0.4981 1.2003 11.00000 0.05 0.13
Q138 1 0.6996 0.3777 0.7040 11.00000 0.05 0.13
Q139 1 0.9234 0.7381 1.3010 11.00000 0.05 0.13
Q140 1 0.3452 0.3948 0.3929 11.00000 0.05 0.13
Q141 1 0.7802 0.6601 1.1440 11.00000 0.05 0.13
Q142 1 0.9737 0.2995 1.1682 11.00000 0.05 0.13
Q143 1 0.7610 0.3814 0.9441 11.00000 0.05 0.13
Q144 1 0.9599 0.5745 1.6787 11.00000 0.05 0.13
Q145 1 0.2764 0.5184 0.5259 11.00000 0.05 0.13
Q146 1 0.5758 0.2977 0.9472 11.00000 0.05 0.13
Q147 1 1.0998 0.4610 0.8962 11.00000 0.05 0.13
Q148 1 0.2355 0.7369 0.9281 11.00000 0.05 0.12
Q149 1 1.1386 0.5741 1.5691 11.00000 0.05 0.12
Q150 1 0.7633 0.2958 0.8943 11.00000 0.05 0.12
Q151 1 0.3667 0.2746 0.4915 11.00000 0.05 0.12
Q152 1 0.8399 0.3429 0.8432 11.00000 0.05 0.12
Q153 1 0.8983 0.5222 1.6320 11.00000 0.05 0.12
Q154 1 0.4993 0.4829 0.5655 11.00000 0.05 0.12
Q155 1 0.5016 0.2034 0.7790 11.00000 0.05 0.12
Q156 1 0.9248 0.2592 0.9381 11.00000 0.05 0.12
Q157 1 1.1976 0.5447 1.6437 11.00000 0.05 0.12
Q158 1 0.3766 0.2965 0.3040 11.00000 0.05 0.12
Q159 1 0.4200 0.3983 0.6650 11.00000 0.05 0.12
Q160 1 0.2335 0.6578 0.8894 11.00000 0.05 0.12
Q161 1 0.3368 0.3134 0.3025 11.00000 0.05 0.12
Q162 1 0.3980 0.5630 0.6867 11.00000 0.05 0.12
Q163 1 0.8402 0.7167 1.0470 11.00000 0.05 0.12
Q164 1 0.4851 0.3808 0.8760 11.00000 0.05 0.12
Q165 1 0.7582 0.6805 1.4026 11.00000 0.05 0.12
Q166 1 0.7376 0.4039 0.3471 11.00000 0.05 0.12
Q167 1 0.1628 0.4867 0.4302 11.00000 0.05 0.12
Q168 1 0.8159 0.6811 0.9877 11.00000 0.05 0.12
Q169 1 0.3198 0.3581 0.1152 11.00000 0.05 0.12
Q170 1 0.7380 0.4657 1.3009 11.00000 0.05 0.11
Q171 1 0.9994 0.6397 1.3162 11.00000 0.05 0.11
Q172 1 0.8519 0.5461 1.1591 11.00000 0.05 0.11
Q173 1 0.8797 0.2777 1.0251 11.00000 0.05 0.11
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3 -18 -6 309.60 13.52
3 18 -6 334.52 13.51
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8 2 -8 91.78 4.15
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-8 2 8 81.01 4.23
-8 -2 8 83.01 4.11
-8 2 8 101.74 4.29
-8 -2 8 101.84 4.18
8 -2 -8 92.82 4.18
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8 -2 -8 93.88 4.15
8 2 -8 94.54 4.12
-8 2 8 95.79 4.21
-8 -2 8 100.65 4.20
8 -2 -8 100.49 4.08
8 2 -8 99.38 4.04
-8 2 8 102.63 4.29
-8 -2 8 97.28 4.28
-8 2 8 88.01 4.21
-8 -2 8 93.25 4.05
-8 -2 8 84.97 4.09
-8 2 8 86.44 4.10
-8 -2 8 89.69 4.14
8 -2 -8 95.42 4.19
8 2 -8 94.15 4.22
-8 2 8 98.46 4.25
8 2 -8 91.77 3.90
8 2 -8 87.13 3.82
8 2 -8 84.39 3.82
8 -2 -8 91.78 3.92
-7 -2 8 20.21 1.20
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-7 -2 8 21.76 1.45
-7 2 8 16.62 1.40
-7 -2 8 14.07 1.22
-7 2 8 18.80 1.26
7 -2 -8 17.14 1.27
7 -2 -8 18.07 1.17
7 2 -8 17.22 1.13
-7 2 8 17.44 1.22
7 2 -8 18.48 1.00
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-7 -2 8 18.73 1.34
-7 -2 8 16.18 1.20
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7 -2 -8 17.39 1.26
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7 -2 -8 15.50 0.84
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-6 -2 8 50.83 2.67
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-6 2 8 41.89 2.19
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6 -2 -8 40.92 2.10
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6 -2 -8 40.16 2.21
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-6 -2 8 48.92 2.49
-6 -2 8 39.80 2.10
-6 -2 8 45.12 2.24
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-5 -2 8 21.89 1.68
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-5 2 8 18.02 1.37
5 -2 -8 18.61 1.11
5 2 -8 17.57 1.04
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5 -2 -8 18.64 1.29
5 -2 -8 17.89 0.86
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4 -2 -8 0.61 0.25
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4 2 -8 0.69 0.29
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4 -2 -8 0.82 0.33
4 2 -8 0.57 0.34
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4 -2 -8 1.07 0.29
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3 -2 -8 61.64 2.50
3 2 -8 61.01 2.51
3 -2 -8 62.90 2.57
3 -2 -8 56.76 2.50
3 -2 -8 53.51 2.53
3 2 -8 52.08 2.53
3 -2 -8 59.70 2.53
3 -2 -8 60.97 2.52
3 -2 -8 60.97 2.52
3 -2 -8 54.98 2.48
3 2 -8 60.82 2.51
3 -2 -8 60.06 2.50
3 2 -8 61.35 2.51
3 -2 -8 56.40 2.52
3 2 -8 55.07 2.52
3 2 -8 64.58 2.52
2 -2 -8 9.66 0.59
2 -2 -8 12.45 0.61
2 -2 -8 11.31 0.68
2 2 -8 9.03 0.67
2 -2 -8 11.35 0.64
2 -2 -8 11.93 0.65
2 -2 -8 12.44 0.61
2 2 -8 10.48 0.61
2 -2 -8 11.07 0.61
2 2 -8 9.49 0.62
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1 2 -8 3.11 0.42
1 -2 -8 1.89 0.39
1 -2 -8 2.89 0.39
1 2 -8 3.05 0.39
1 2 -8 2.19 0.47
1 -2 -8 2.59 0.44
1 -2 -8 3.14 0.44
1 -2 -8 2.96 0.40
0 -2 -8 3.18 0.34
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0 -2 -8 2.52 0.34
0 -2 -8 2.83 0.39
0 -2 -8 2.61 0.37
0 -2 -8 2.58 0.35
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23 -3 -8 1.25 0.50
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22 -3 -8 2.07 0.53
22 -3 -8 1.45 0.40
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21 -3 -8 3.62 0.50
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20 -3 -8 3.29 0.61
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20 -3 -8 3.28 0.52
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19 -3 -8 16.57 1.08
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19 3 -8 17.75 1.11
19 -3 -8 14.83 0.97
19 3 -8 16.09 1.06
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18 -3 -8 4.21 0.63
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18 -3 -8 4.73 0.59
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17 3 -8 14.05 1.00
17 -3 -8 14.81 0.92
17 3 -8 14.52 0.93
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-16 -3 8 53.57 2.37
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16 -3 -8 47.32 2.36
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15 -3 -8 2.16 0.45
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15 -3 -8 1.57 0.49
15 -3 -8 1.15 0.51
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14 -3 -8 7.97 0.53
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14 -3 -8 9.09 0.59
14 -3 -8 8.69 0.65
14 3 -8 8.54 0.64
14 3 -8 7.34 1.02
14 -3 -8 8.21 0.63
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-14 -3 8 9.13 0.61
14 -3 -8 7.84 0.78
13 3 -8 8.88 0.84
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-13 -3 8 8.29 0.93
-13 3 8 9.02 0.73
-13 -3 8 9.21 0.81
13 3 -8 8.34 0.93
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-13 -3 8 5.91 0.80
13 -3 -8 7.94 0.56
13 -3 -8 8.15 0.80
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13 -3 -8 7.97 0.67
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13 -3 -8 8.06 0.57
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13 -3 -8 8.02 0.86
13 3 -8 8.21 0.85
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-13 -3 8 9.80 0.58
13 -3 -8 7.53 0.73
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12 3 -8 78.08 3.33
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-12 -3 8 70.41 3.21
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-12 -3 8 57.78 3.46
-12 3 8 76.31 3.23
-12 3 8 64.48 3.44
-12 -3 8 66.32 3.33
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-12 -3 8 64.41 3.20
-12 3 8 72.76 3.31
-12 -3 8 68.46 3.30
12 -3 -8 67.80 3.23
12 3 -8 72.37 3.23
12 3 -8 76.25 3.40
-12 3 8 74.33 3.51
-12 -3 8 70.21 3.15
12 -3 -8 75.16 3.06
-12 3 8 69.81 3.36
-12 -3 8 67.90 3.36
12 -3 -8 73.28 3.29
12 3 -8 60.02 3.02
12 3 -8 76.19 3.24
12 3 -8 67.74 2.99
12 -3 -8 66.78 3.26
12 3 -8 67.18 3.22
-12 -3 8 77.40 3.45
-12 -3 8 60.35 3.31
11 -3 -8 108.23 4.72
11 3 -8 117.06 4.82
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-11 -3 8 95.47 4.84
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-11 3 8 95.72 4.90
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-11 -3 8 107.67 4.72
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11 -3 -8 111.33 4.77
11 3 -8 112.33 4.75
11 -3 -8 108.08 4.84
11 3 -8 114.50 4.86
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-11 -3 8 118.54 4.96
-11 -3 8 114.21 4.93
-11 -3 8 104.14 4.61
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-11 -3 8 105.85 4.83
11 -3 -8 110.24 4.77
11 3 -8 94.93 4.51
11 3 -8 113.81 4.67
11 3 -8 106.24 4.69
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-11 -3 8 111.55 4.70
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-10 -3 8 138.24 5.76
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-10 3 8 119.09 5.75
-10 -3 8 118.88 5.80
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-10 -3 8 126.47 5.53
-10 -3 8 144.23 5.74
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-10 -3 8 116.95 5.59
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-10 -3 8 139.90 5.61
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10 -3 -8 128.97 5.64
10 3 -8 137.24 5.65
10 -3 -8 127.47 5.67
10 3 -8 133.37 5.67
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-10 -3 8 132.40 5.75
-10 -3 8 136.11 5.76
10 -3 -8 129.33 5.62
-10 -3 8 121.11 5.43
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-10 -3 8 116.06 5.63
10 -3 -8 137.61 5.66
10 3 -8 116.66 5.37
10 3 -8 135.09 5.47
10 -3 -8 124.19 5.52
10 3 -8 123.55 5.48
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9 3 -8 0.67 0.51
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-9 -3 8 0.72 0.63
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-9 -3 8 0.75 0.56
-9 3 8 0.70 0.59
-9 3 8 0.69 0.57
-9 -3 8 0.87 0.53
-9 3 8 0.97 0.48
9 -3 -8 1.23 0.57
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9 -3 -8 1.24 0.58
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-9 -3 8 0.70 0.62
9 3 -8 1.06 0.57
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-9 -3 8 1.51 0.63
-9 3 8 1.29 0.66
9 -3 -8 0.91 0.47
-9 -3 8 0.47 0.59
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-9 -3 8 0.52 0.55
-9 3 8 0.28 0.56
-9 -3 8 0.81 0.65
9 -3 -8 0.69 0.59
9 3 -8 0.74 0.64
-9 -3 8 0.24 0.49
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9 3 -8 0.59 0.27
9 -3 -8 0.54 0.41
9 3 -8 1.30 0.35
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-8 -3 8 38.98 1.91
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8 -3 -8 36.50 1.93
8 -3 -8 37.42 1.89
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-8 3 8 36.85 1.97
8 -3 -8 38.60 1.82
-8 -3 8 38.82 1.93
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-8 -3 8 38.10 1.80
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8 -3 -8 36.39 1.90
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8 3 -8 31.72 1.51
8 3 -8 30.80 1.51
8 -3 -8 35.83 1.67
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-7 -3 8 108.21 4.60
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-7 -3 8 118.70 4.76
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-7 3 8 98.26 4.52
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-7 -3 8 110.05 4.50
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-7 -3 8 108.03 4.66
-7 3 8 90.91 4.43
-7 -3 8 97.34 4.52
7 -3 -8 97.18 4.54
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-7 -3 8 96.19 4.42
7 -3 -8 91.91 4.21
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-6 -3 8 151.10 6.08
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-6 3 8 139.36 5.95
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-6 3 8 141.73 5.93
-6 -3 8 135.57 5.93
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-6 -3 8 127.26 5.82
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6 -3 -8 127.52 5.84
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-6 -3 8 129.98 5.74
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-5 -3 8 36.02 2.25
-5 -3 8 39.02 2.11
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-5 3 8 32.57 1.98
-5 3 8 31.22 1.81
-5 3 8 32.08 1.81
5 -3 -8 32.02 1.68
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-5 -3 8 30.09 1.82
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5 -3 -8 32.50 1.83
5 -3 -8 31.33 1.40
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-5 -3 8 30.49 1.74
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4 -3 -8 12.52 0.74
4 -3 -8 14.11 0.73
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2 -3 -8 134.21 5.51
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1 -3 -8 73.50 3.27
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1 -3 -8 78.28 3.30
1 -3 -8 75.32 3.27
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0 0 -9 0.05 0.31
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25 1 -9 0.55 0.40
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25 -1 -9 0.34 0.39
25 -1 -9 0.53 0.26
25 1 -9 0.11 0.27
24 -1 -9 1.58 0.45
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-24 -1 9 0.71 0.37
24 1 -9 1.43 0.47
24 -1 -9 0.94 0.32
24 1 -9 1.49 0.34
-23 -1 9 2.90 0.46
-23 -1 9 2.95 0.42
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23 -1 -9 2.34 0.52
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23 -1 -9 3.27 0.43
23 1 -9 3.23 0.43
23 1 -9 2.32 0.50
-22 -1 9 4.49 0.58
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22 -1 -9 1.89 0.60
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22 1 -9 3.37 0.62
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22 -1 -9 1.92 0.48
22 1 -9 2.25 0.51
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21 1 -9 10.85 0.86
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21 -1 -9 10.35 0.85
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21 -1 -9 11.78 0.79
21 1 -9 10.04 0.80
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20 1 -9 8.00 0.76
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20 -1 -9 9.12 0.76
20 -1 -9 8.09 0.68
20 1 -9 9.05 0.73
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-20 -1 9 9.47 0.82
-19 -1 9 32.24 1.50
-19 -1 9 31.82 1.51
-19 1 9 32.96 1.51
19 -1 -9 29.83 1.50
19 1 -9 29.22 1.51
-19 1 9 31.53 1.55
-19 -1 9 28.95 1.56
-18 -1 9 56.74 2.56
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-18 -1 9 56.30 2.56
18 -1 -9 53.39 2.55
18 1 -9 50.20 2.55
-18 1 9 61.94 2.61
-18 -1 9 61.78 2.64
-18 1 9 62.41 2.57
-18 -1 9 64.04 2.59
17 -1 -9 14.01 0.77
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17 -1 -9 14.49 0.91
17 1 -9 13.61 0.77
17 -1 -9 14.20 0.85
17 1 -9 13.47 0.85
17 1 -9 15.55 0.94
-17 1 9 15.69 0.93
-17 -1 9 13.44 0.89
-17 1 9 13.84 0.85
-17 -1 9 14.24 0.86
16 -1 -9 52.05 2.52
-16 1 9 58.57 2.57
-16 -1 9 55.90 2.56
16 -1 -9 62.63 2.64
16 1 -9 60.61 2.65
16 1 -9 51.69 2.53
16 -1 -9 57.04 2.57
16 1 -9 59.57 2.58
16 -1 -9 54.14 2.62
16 1 -9 60.86 2.66
-16 1 9 61.52 2.60
-16 1 9 64.71 2.59
-16 -1 9 68.63 2.59
15 1 -9 13.55 0.84
15 1 -9 13.72 0.75
15 -1 -9 14.14 0.83
15 -1 -9 13.56 0.74
15 -1 -9 14.01 0.80
15 1 -9 13.90 0.79
15 -1 -9 14.01 0.83
15 1 -9 13.38 0.82
-15 1 9 14.24 0.77
-15 -1 9 14.97 0.80
14 1 -9 8.11 0.53
14 -1 -9 8.22 0.55
14 -1 -9 8.09 0.62
14 1 -9 8.48 0.63
14 1 -9 8.97 0.57
-14 1 9 4.48 0.91
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14 -1 -9 7.42 0.57
14 -1 -9 7.82 0.59
14 1 -9 9.66 0.63
-14 1 9 7.39 0.59
-14 -1 9 9.90 0.61
14 -1 -9 7.12 0.51
13 1 -9 3.17 0.37
13 -1 -9 3.36 0.37
13 1 -9 3.32 0.41
13 -1 -9 3.33 0.42
-13 1 9 4.44 0.80
-13 -1 9 2.69 0.83
13 -1 -9 2.77 0.39
13 1 -9 2.65 0.41
-13 1 9 4.00 0.68
-13 -1 9 4.92 0.74
-13 1 9 3.86 0.89
-13 1 9 3.82 0.79
-13 -1 9 2.57 0.76
13 -1 -9 5.17 0.75
13 -1 -9 3.13 0.39
13 1 -9 3.41 0.58
13 1 -9 3.51 0.42
13 -1 -9 2.91 0.65
13 1 -9 3.02 0.64
13 -1 -9 3.10 0.41
-13 1 9 3.16 0.43
12 -1 -9 160.08 6.82
12 1 -9 169.48 6.82
12 -1 -9 160.75 6.83
12 1 -9 154.86 6.82
12 1 -9 171.71 6.83
-12 1 9 184.98 7.26
-12 -1 9 181.97 7.27
12 -1 -9 169.20 6.83
-12 1 9 148.19 7.27
12 1 -9 182.62 6.83
-12 1 9 151.48 7.17
-12 -1 9 147.16 7.13
12 -1 -9 162.58 7.18
12 1 -9 161.86 7.18
12 -1 -9 162.56 6.81
12 1 -9 169.21 6.82
12 1 -9 169.44 7.06
12 -1 -9 166.03 7.09
12 1 -9 159.25 7.07
12 -1 -9 159.02 6.81
12 1 -9 160.38 6.81
11 -1 -9 43.55 1.92
11 1 -9 45.39 1.93
11 -1 -9 43.09 1.92
11 1 -9 43.49 1.92
11 -1 -9 43.07 1.93
11 1 -9 45.11 1.93
-11 -1 9 39.49 2.12
-11 1 9 52.11 2.42
-11 -1 9 51.27 2.43
-11 1 9 39.71 2.37
11 -1 -9 47.02 1.93
11 1 -9 45.82 1.92
-11 1 9 40.49 2.27
-11 -1 9 40.36 2.25
-11 1 9 45.70 2.28
-11 -1 9 43.31 2.27
11 -1 -9 44.47 2.30
11 1 -9 44.90 2.31
11 -1 -9 45.04 2.33
11 1 -9 42.53 2.31
-11 1 9 45.33 2.44
-11 -1 9 45.57 2.43
11 -1 -9 46.63 2.25
-11 1 9 43.09 2.36
-11 1 9 36.64 2.28
11 -1 -9 47.59 2.36
11 1 -9 44.26 1.91
11 1 -9 43.46 2.07
11 -1 -9 45.67 2.14
11 1 -9 40.63 2.09
11 -1 -9 44.10 1.90
11 1 -9 42.75 1.90
10 -1 -9 120.08 4.67
10 1 -9 110.51 4.66
10 1 -9 108.13 4.65
10 -1 -9 113.46 4.67
-10 1 9 126.25 5.20
-10 -1 9 133.28 5.25
-10 1 9 99.79 5.09
-10 1 9 111.17 5.04
-10 -1 9 111.00 5.03
-10 1 9 114.33 5.00
10 1 -9 109.71 5.06
10 -1 -9 114.66 5.05
10 1 -9 113.76 5.03
-10 1 9 120.53 5.17
-10 -1 9 115.10 5.14
10 -1 -9 117.74 4.96
10 1 -9 119.59 4.95
-10 1 9 119.02 5.22
-10 -1 9 115.85 5.21
-10 1 9 106.66 5.09
-10 1 9 103.25 5.00
-10 -1 9 101.03 5.02
10 -1 -9 115.01 5.09
10 1 -9 116.62 5.10
10 -1 -9 105.65 4.64
10 -1 -9 115.20 4.80
10 -1 -9 110.01 4.63
10 1 -9 106.59 4.64
9 1 -9 20.73 0.94
9 -1 -9 20.23 0.93
9 -1 -9 17.52 0.92
9 1 -9 17.35 0.92
-9 1 9 17.99 1.19
9 -1 -9 19.42 1.25
9 1 -9 19.29 1.24
-9 1 9 19.29 1.33
9 -1 -9 20.50 1.16
-9 -1 9 19.67 1.32
9 1 -9 19.62 1.13
-9 1 9 18.93 1.40
-9 -1 9 20.13 1.42
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-9 -1 9 17.46 1.30
9 -1 -9 20.12 1.34
9 1 -9 19.07 1.34
9 -1 -9 19.78 0.91
9 1 -9 18.63 0.90
9 1 -9 19.16 0.90
9 -1 -9 20.19 0.93
8 1 -9 2.49 0.31
8 -1 -9 1.98 0.32
8 1 -9 1.84 0.33
8 -1 -9 2.57 0.35
8 1 -9 2.10 0.34
8 -1 -9 2.33 0.33
8 -1 -9 2.36 0.55
8 1 -9 1.83 0.51
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8 -1 -9 2.36 0.71
8 -1 -9 2.27 0.31
8 1 -9 2.34 0.32
8 -1 -9 2.11 0.34
7 -1 -9 8.18 0.50
7 1 -9 7.89 0.50
7 -1 -9 8.27 0.59
7 -1 -9 8.31 0.54
7 1 -9 8.38 0.54
7 -1 -9 8.33 0.57
7 1 -9 6.92 0.57
7 -1 -9 9.40 0.56
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7 -1 -9 7.27 0.55
7 1 -9 7.60 0.55
7 -1 -9 7.83 0.82
7 1 -9 7.39 0.79
-7 -1 9 8.72 1.04
7 -1 -9 8.17 0.55
7 1 -9 8.61 0.55
7 -1 -9 9.06 0.53
7 -1 -9 8.80 0.56
7 1 -9 8.27 0.56
6 -1 -9 84.02 3.57
6 1 -9 82.67 3.58
6 -1 -9 85.47 3.63
6 1 -9 82.79 3.61
6 -1 -9 88.13 3.60
6 1 -9 88.57 3.60
6 -1 -9 82.23 3.61
6 1 -9 85.36 3.61
6 -1 -9 87.61 3.58
6 1 -9 87.64 3.59
6 -1 -9 82.97 3.61
6 1 -9 89.91 3.62
5 -1 -9 26.98 1.23
5 1 -9 27.54 1.25
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5 -1 -9 26.13 1.29
5 -1 -9 27.43 1.26
5 1 -9 27.44 1.26
5 1 -9 26.18 1.23
5 -1 -9 27.19 1.29
5 1 -9 28.67 1.30
5 -1 -9 26.82 1.28
5 1 -9 25.77 1.27
5 -1 -9 30.13 1.28
5 1 -9 27.04 1.23
5 1 -9 27.54 1.22
5 -1 -9 28.99 1.25
5 1 -9 29.17 1.25
5 -1 -9 25.45 1.27
5 1 -9 28.28 1.28
4 -1 -9 110.54 4.79
4 1 -9 115.06 4.80
4 1 -9 117.78 4.84
4 -1 -9 122.94 4.85
4 -1 -9 114.37 4.80
4 1 -9 117.29 4.82
4 -1 -9 114.22 4.84
4 1 -9 122.31 4.84
4 -1 -9 106.12 4.82
4 1 -9 108.53 4.82
4 -1 -9 126.60 4.83
4 1 -9 124.96 4.83
4 -1 -9 111.39 4.78
4 1 -9 113.77 4.79
4 1 -9 113.99 4.78
4 -1 -9 116.01 4.80
4 1 -9 116.08 4.80
4 -1 -9 113.32 4.82
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3 -1 -9 6.99 0.48
3 1 -9 6.64 0.50
3 -1 -9 6.80 0.49
3 1 -9 7.15 0.50
3 -1 -9 7.22 0.57
3 1 -9 7.95 0.57
3 -1 -9 7.63 0.53
3 1 -9 7.21 0.52
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3 1 -9 7.70 0.50
3 -1 -9 7.99 0.49
3 1 -9 7.09 0.48
3 -1 -9 7.43 0.50
3 1 -9 8.17 0.51
3 1 -9 6.91 0.51
2 -1 -9 13.25 0.69
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2 1 -9 13.36 0.76
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2 -1 -9 12.86 0.72
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2 -1 -9 13.05 0.69
2 1 -9 12.50 0.70
2 -1 -9 11.83 0.67
2 1 -9 13.30 0.69
2 -1 -9 11.39 0.68
2 1 -9 12.01 0.69
1 -1 -9 62.93 2.91
1 1 -9 69.91 2.93
1 -1 -9 68.56 2.94
1 1 -9 67.71 2.91
1 -1 -9 64.76 2.91
1 -1 -9 69.68 2.94
1 1 -9 71.63 2.95
1 -1 -9 68.75 2.92
1 1 -9 70.01 2.93
1 -1 -9 68.62 2.92
1 -1 -9 71.19 2.92
1 1 -9 73.10 2.93
1 1 -9 69.52 2.93
0 -1 -9 6.61 0.47
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0 -1 -9 6.60 0.48
0 -1 -9 6.56 0.47
0 1 -9 7.30 0.48
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0 -1 -9 6.93 0.47
0 1 -9 6.42 0.48
0 -1 -9 7.06 0.47
0 1 -9 7.40 0.48
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25 -2 -9 8.52 0.60
25 2 -9 9.13 0.63
25 -2 -9 8.95 0.49
25 2 -9 8.88 0.52
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24 -2 -9 0.89 0.45
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24 -2 -9 0.96 0.31
24 2 -9 1.09 0.37
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23 -2 -9 1.20 0.49
-23 -2 9 0.47 0.39
23 -2 -9 0.28 0.36
23 2 -9 -0.16 0.40
-23 -2 9 0.07 0.41
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-22 2 9 42.24 1.83
-22 -2 9 43.49 1.85
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22 -2 -9 38.23 1.93
22 2 -9 35.87 1.92
22 -2 -9 37.35 1.83
22 2 -9 40.58 1.86
-21 2 9 43.98 1.84
-21 2 9 32.43 1.76
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21 2 -9 36.79 1.88
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21 2 -9 40.40 1.83
21 -2 -9 35.81 1.87
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20 -2 -9 3.56 0.66
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20 -2 -9 3.05 0.58
20 2 -9 2.77 0.63
20 2 -9 3.38 0.67
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19 -2 -9 14.38 0.89
19 2 -9 13.52 0.90
-19 -2 9 12.94 0.86
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18 -2 -9 75.80 3.26
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17 -2 -9 8.19 0.70
17 2 -9 8.57 0.69
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-17 -2 9 9.52 0.69
-16 -2 9 288.38 10.97
16 -2 -9 252.81 10.92
16 -2 -9 275.51 11.01
16 2 -9 277.78 11.01
16 2 -9 247.11 10.92
16 -2 -9 256.84 10.94
16 2 -9 279.09 10.96
16 -2 -9 240.41 10.99
16 2 -9 238.13 10.99
-16 2 9 272.36 10.97
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15 -2 -9 2.41 0.47
15 2 -9 2.07 0.48
15 -2 -9 2.05 0.36
15 2 -9 1.82 0.38
15 -2 -9 1.90 0.40
15 -2 -9 2.07 0.43
15 2 -9 1.84 0.46
-15 2 9 2.37 0.43
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14 2 -9 59.93 2.62
14 -2 -9 62.27 2.64
14 2 -9 66.30 2.70
14 2 -9 65.35 2.65
-14 -2 9 55.24 3.08
-14 -2 9 60.11 2.98
14 -2 -9 57.61 2.64
14 -2 -9 60.24 2.65
14 2 -9 61.46 2.65
14 -2 -9 66.02 2.70
-14 2 9 63.65 2.64
-14 -2 9 68.13 2.65
14 -2 -9 57.02 2.61
13 2 -9 81.53 3.32
13 2 -9 75.84 3.32
-13 -2 9 76.94 3.60
13 -2 -9 80.37 3.33
13 2 -9 80.61 3.33
-13 2 9 71.55 3.70
-13 -2 9 70.98 3.77
-13 2 9 86.95 3.70
-13 -2 9 85.10 3.73
13 -2 -9 83.27 3.33
-13 2 9 63.17 3.64
-13 -2 9 69.88 3.63
13 2 -9 82.88 3.34
13 -2 -9 78.25 3.32
13 2 -9 84.68 3.63
13 -2 -9 74.62 3.33
13 2 -9 77.20 3.33
13 -2 -9 81.47 3.67
13 2 -9 79.46 3.64
-13 2 9 80.75 3.32
13 -2 -9 74.19 3.31
12 2 -9 91.25 3.88
12 -2 -9 88.89 3.88
12 2 -9 91.58 3.88
-12 -2 9 86.56 4.13
12 -2 -9 93.91 3.88
12 2 -9 97.35 3.89
-12 -2 9 72.93 4.27
-12 2 9 97.52 4.31
-12 -2 9 93.39 4.32
-12 2 9 78.77 4.36
12 2 -9 100.94 3.89
-12 2 9 78.05 4.21
-12 -2 9 82.93 4.20
12 -2 -9 84.31 4.23
12 2 -9 88.84 4.24
12 -2 -9 95.24 3.87
12 -2 -9 92.64 3.87
12 2 -9 99.31 3.88
12 2 -9 89.58 4.09
12 -2 -9 90.41 4.15
12 2 -9 83.41 4.11
12 -2 -9 91.53 3.87
12 2 -9 96.21 3.87
12 -2 -9 89.20 3.87
11 2 -9 23.87 1.17
11 -2 -9 25.01 1.17
11 2 -9 25.93 1.18
11 -2 -9 25.49 1.18
11 2 -9 26.07 1.19
-11 -2 9 25.24 1.42
-11 2 9 24.92 1.57
-11 -2 9 28.47 1.68
-11 2 9 22.23 1.67
11 -2 -9 25.58 1.17
11 2 -9 25.82 1.18
-11 2 9 22.80 1.54
-11 -2 9 23.46 1.52
-11 2 9 24.66 1.51
11 -2 -9 24.51 1.55
11 2 -9 25.72 1.56
11 -2 -9 25.98 1.58
11 2 -9 26.76 1.59
-11 2 9 25.67 1.70
-11 -2 9 27.71 1.72
11 -2 -9 25.23 1.48
-11 2 9 21.86 1.62
-11 2 9 20.65 1.54
11 -2 -9 24.65 1.58
11 -2 -9 24.38 1.15
11 2 -9 25.29 1.17
11 2 -9 25.71 1.30
11 -2 -9 24.72 1.38
11 2 -9 24.28 1.34
11 -2 -9 25.63 1.16
11 2 -9 25.35 1.16
11 -2 -9 25.38 1.17
10 2 -9 79.08 3.23
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10 -2 -9 74.78 3.23
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10 -2 -9 82.60 3.23
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10 -2 -9 72.36 3.59
10 2 -9 70.45 3.57
-10 2 9 73.86 3.71
-10 -2 9 76.21 3.69
10 -2 -9 80.88 3.54
-10 2 9 76.68 3.77
10 2 -9 77.93 3.49
-10 2 9 69.86 3.67
-10 2 9 69.97 3.58
-10 -2 9 68.37 3.60
10 -2 -9 77.67 3.64
10 -2 -9 72.72 3.20
10 2 -9 82.14 3.21
10 -2 -9 72.67 3.36
10 -2 -9 76.74 3.20
10 2 -9 76.14 3.20
10 -2 -9 77.31 3.23
9 2 -9 24.09 1.11
9 -2 -9 25.25 1.11
9 -2 -9 25.75 1.12
9 2 -9 22.79 1.11
9 -2 -9 24.34 1.12
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-9 2 9 22.97 1.38
9 -2 -9 25.88 1.47
9 2 -9 25.47 1.45
-9 -2 9 19.61 1.32
-9 2 9 27.29 1.59
9 -2 -9 25.23 1.36
-9 -2 9 27.30 1.54
9 2 -9 24.93 1.30
-9 2 9 27.48 1.66
-9 -2 9 25.88 1.64
-9 2 9 21.73 1.56
-9 2 9 22.36 1.47
-9 -2 9 22.21 1.50
9 -2 -9 27.15 1.56
9 -2 -9 22.91 1.09
9 2 -9 21.55 1.08
9 2 -9 25.19 1.10
9 2 -9 21.61 1.07
9 -2 -9 21.90 1.11
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8 -2 -9 7.91 0.49
8 2 -9 8.19 0.50
8 -2 -9 7.49 0.52
8 -2 -9 8.98 0.52
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8 -2 -9 7.49 0.52
8 -2 -9 7.89 0.78
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8 -2 -9 7.22 0.86
8 -2 -9 7.76 0.49
8 2 -9 6.75 0.49
8 -2 -9 8.22 0.47
8 2 -9 7.71 0.48
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7 2 -9 120.92 4.97
7 -2 -9 125.16 5.03
7 -2 -9 126.60 5.00
7 2 -9 126.72 5.00
7 -2 -9 124.86 5.01
7 -2 -9 113.16 5.00
7 2 -9 113.77 4.99
7 -2 -9 106.25 4.99
7 -2 -9 123.21 5.34
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7 -2 -9 115.41 5.45
7 -2 -9 115.21 4.99
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7 -2 -9 119.76 4.97
7 -2 -9 119.11 5.01
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6 -2 -9 21.76 1.00
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6 -2 -9 21.34 1.05
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5 -2 -9 36.28 1.71
5 -2 -9 38.54 1.67
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5 -2 -9 40.04 1.71
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5 -2 -9 35.42 1.70
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5 -2 -9 40.79 1.69
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5 2 -9 37.47 1.64
5 -2 -9 38.42 1.66
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5 -2 -9 34.34 1.69
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3 -2 -9 30.46 1.40
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3 -2 -9 31.36 1.45
3 2 -9 34.38 1.47
3 -2 -9 29.17 1.43
3 -2 -9 31.78 1.41
3 -2 -9 31.22 1.42
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3 -2 -9 30.08 1.38
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3 2 -9 28.19 1.38
3 -2 -9 30.95 1.40
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1 -2 -9 30.19 1.40
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1 -2 -9 29.81 1.44
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1 -2 -9 28.72 1.39
1 -2 -9 32.40 1.45
1 2 -9 33.39 1.46
1 -2 -9 30.65 1.41
1 2 -9 34.01 1.44
1 -2 -9 28.90 1.41
1 -2 -9 29.52 1.40
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25 -3 -9 1.09 0.39
25 -3 -9 2.16 0.26
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16 -3 -9 25.37 1.29
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13 -3 -9 31.07 1.40
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13 -3 -9 29.82 1.73
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13 -3 -9 29.81 1.38
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12 -3 -9 275.32 11.38
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12 -3 -9 295.27 11.77
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12 -3 -9 274.93 11.36
12 -3 -9 275.21 11.36
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12 -3 -9 275.83 11.65
12 -3 -9 270.03 11.36
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12 -3 -9 266.22 11.37
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11 -3 -9 74.36 3.18
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11 -3 -9 71.81 3.57
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11 -3 -9 79.92 3.54
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11 -3 -9 80.65 3.58
11 -3 -9 73.73 3.16
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11 -3 -9 76.76 3.41
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11 -3 -9 73.98 3.17
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11 -3 -9 74.05 3.18
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10 -3 -9 256.08 10.52
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10 -3 -9 243.09 10.52
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10 -3 -9 269.07 10.52
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13 -5 -9 84.74 3.41
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12 -5 -9 31.95 1.68
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20 10 -18 1.96 0.28
20 10 -18 1.78 0.29
-20 -10 18 1.54 0.42
-20 -10 18 2.02 0.34
19 10 -18 0.95 0.23
19 10 -18 0.88 0.29
-19 -10 18 0.90 0.32
0 0 0 0.00 0.00
TITL rk95a in P2(1)/a
REM P2(1)/a (#14 in standard setting)
CELL 1.54184 15.089663 41.499170 22.279103 90.0000 138.3020 90.0000
ZERR 4.00 0.000337 0.000369 0.000476 0.0000 0.0042 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z
SFAC C H N O Pd
UNIT 432.00 632.00 208.00 120.00 24.00
TREF
HKLF 4
END
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-17 20 17 -0.31 0.00
-16 20 17 0.00 0.00
-15 20 17 -1.11 0.00
-14 20 17 -0.02 0.00
-13 20 17 0.45 0.00
-12 20 17 -0.50 0.00
-25 21 17 -0.29 0.00
-24 21 17 -0.11 0.00
-23 21 17 -0.11 0.00
-22 21 17 -0.98 0.00
-21 21 17 0.94 0.00
-20 21 17 -0.97 0.00
-19 21 17 -0.25 0.00
-18 21 17 0.27 0.00
-17 21 17 1.77 0.00
-16 21 17 -0.16 0.00
-15 21 17 -0.58 0.00
-14 21 17 0.33 0.00
-13 21 17 1.68 0.00
-24 22 17 -0.13 0.00
-23 22 17 -0.61 0.00
-22 22 17 -0.80 0.00
-21 22 17 -0.28 0.00
-20 22 17 -0.84 0.00
-19 22 17 0.20 0.00
-18 22 17 -0.86 0.00
-17 22 17 -0.47 0.00
-16 22 17 -0.32 0.00
-15 22 17 -0.53 0.00
-14 22 17 -0.47 0.00
-13 22 17 0.84 0.00
-24 23 17 -0.59 0.00
-23 23 17 0.54 0.00
-22 23 17 1.10 0.00
-21 23 17 0.63 0.00
-20 23 17 0.59 0.00
-19 23 17 1.46 0.00
-18 23 17 0.51 0.00
-17 23 17 -0.13 0.00
-16 23 17 1.33 0.00
-15 23 17 0.88 0.00
-14 23 17 1.04 0.00
-23 24 17 1.88 0.00
-22 24 17 0.30 0.00
-21 24 17 -0.36 0.00
-20 24 17 1.03 0.00
-19 24 17 -0.56 0.00
-18 24 17 -0.67 0.00
-17 24 17 -0.92 0.00
-16 24 17 1.55 0.00
-15 24 17 -0.46 0.00
-14 24 17 -0.11 0.00
-22 25 17 -1.20 0.00
-21 25 17 0.06 0.00
-20 25 17 -0.03 0.00
-19 25 17 0.22 0.00
-18 25 17 0.37 0.00
-17 25 17 -0.45 0.00
-16 25 17 -0.21 0.00
-15 25 17 0.53 0.00
-21 26 17 0.66 0.00
-20 26 17 -1.43 0.00
-19 26 17 -0.07 0.00
-18 26 17 2.28 0.00
-17 26 17 0.18 0.00
-16 26 17 -1.51 0.00
-20 27 17 -0.74 0.00
-19 27 17 0.14 0.00
-18 27 17 -0.34 0.00
-17 27 17 1.04 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 90316)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.074 0.014 -0.161 77 28 ' '
2 0.926 -0.014 0.161 77 28 ' '
3 0.581 0.250 -0.063 1066 371 ' '
4 0.500 0.500 -0.000 100 20 ' '
5 0.622 0.750 -0.085 1067 371 ' '
6 1.074 0.486 0.339 77 28 ' '
7 0.500 -0.000 0.500 100 20 ' '
8 0.926 0.514 0.661 77 28 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 2.982
1 1 0 3.166
0 2 0 2.129
1 2 0 3.665
-1 1 1 3.131
-1 2 1 3.635
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL rk95a_a.res in P2(1)/c
CELL 22.2791 41.4992 15.0897 90.00 138.30 90.00
SPGR P21/c
# Solvent Accessible Volume = 2653
# Electrons Found in S.A.V. = 894
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.313 0.187 0.473 ! 4.20 eA-3
C102 0.532 0.295 0.502 ! 3.81 eA-3
C103 0.321 0.288 0.285 ! 3.65 eA-3
C104 0.023 0.016 0.354 ! 3.63 eA-3
C105 0.225 0.305 0.032 ! 3.35 eA-3
C106 0.757 0.735 0.239 ! 3.31 eA-3
C107 0.257 0.838 0.127 ! 2.98 eA-3
Q108 0.874 0.594 0.357 ! 2.96 eA-3
C109 0.484 0.819 0.320 ! 2.80 eA-3
C110 0.492 0.305 0.267 ! 2.77 eA-3
C111 0.539 0.313 0.255 ! 2.61 eA-3
C112 0.102 0.492 0.390 ! 2.42 eA-3
C113 0.626 0.312 0.383 ! 2.39 eA-3
C114 0.197 0.787 0.168 ! 2.30 eA-3
C115 0.812 0.361 0.114 ! 2.27 eA-3
C116 0.126 0.287 0.462 ! 2.18 eA-3
C117 0.648 0.252 0.193 ! 2.12 eA-3
Q118 0.281 0.977 0.116 ! 2.07 eA-3
C119 0.899 0.740 0.188 ! 2.06 eA-3
C120 0.321 0.749 0.008 ! 2.01 eA-3
C121 0.165 0.795 0.318 ! 1.96 eA-3
C122 0.242 0.859 0.369 ! 1.93 eA-3
C123 0.313 0.742 0.037 ! 1.89 eA-3
Q124 0.922 0.914 0.124 ! 1.89 eA-3
Q125 0.445 0.194 0.191 ! 1.87 eA-3
Q126 0.766 0.227 0.489 ! 1.83 eA-3
C127 0.564 0.483 0.063 ! 1.80 eA-3
C128 0.093 0.243 0.200 ! 1.75 eA-3
C129 0.077 0.741 0.435 ! 1.72 eA-3
C130 0.978 0.912 0.219 ! 1.69 eA-3
C131 0.070 0.797 0.235 ! 1.69 eA-3
C132 0.899 0.751 0.251 ! 1.67 eA-3
Q133 0.085 0.632 0.168 ! 1.57 eA-3
C134 0.821 0.702 0.472 ! 1.53 eA-3
Q135 0.890 0.611 0.351 ! 1.49 eA-3
C136 0.070 0.780 0.037 ! 1.48 eA-3
C137 0.039 0.429 0.307 ! 1.47 eA-3
Q138 0.079 0.625 0.097 ! 1.47 eA-3
C139 0.500 1.000 0.500 ! 1.44 eA-3
C140 0.538 0.507 0.036 ! 1.32 eA-3
Q141 0.298 0.880 0.320 ! 1.30 eA-3
C142 0.998 0.899 0.219 ! 1.27 eA-3
Q143 0.016 0.390 0.322 ! 1.27 eA-3
C144 0.609 0.296 0.514 ! 1.26 eA-3
Q145 0.396 0.158 0.183 ! 1.20 eA-3
Q146 0.913 0.149 0.429 ! 1.15 eA-3
C147 1.001 0.281 0.310 ! 1.14 eA-3
C148 0.024 0.233 0.113 ! 1.03 eA-3
Q149 0.476 0.164 0.221 ! 0.98 eA-3
Q150 0.860 0.913 0.032 ! 0.91 eA-3
C151 0.960 0.767 0.180 ! 0.89 eA-3
Q152 0.851 0.850 0.082 ! 0.81 eA-3
Q153 0.868 0.572 0.299 ! 0.80 eA-3
Q154 0.617 0.509 0.225 ! 0.79 eA-3
C155 0.649 0.290 0.315 ! 0.78 eA-3
Q156 0.335 0.908 0.298 ! 0.73 eA-3
Q157 0.937 0.991 0.420 ! 0.73 eA-3
Q158 0.220 0.077 0.081 ! 0.73 eA-3
Q159 0.125 0.641 0.179 ! 0.67 eA-3
Q160 0.634 0.045 0.144 ! 0.65 eA-3
Q161 0.420 0.519 0.325 ! 0.63 eA-3
Q162 0.760 0.616 0.441 ! 0.63 eA-3
Q163 0.656 0.037 0.185 ! 0.62 eA-3
Q164 0.384 0.944 0.350 ! 0.61 eA-3
Q165 0.438 0.999 0.209 ! 0.61 eA-3
Q166 0.876 0.053 0.510 ! 0.60 eA-3
Q167 0.773 0.873 0.964 ! 0.59 eA-3
Q168 0.639 0.994 0.232 ! 0.58 eA-3
Q169 0.328 0.017 0.171 ! 0.57 eA-3
Q170 0.643 0.485 0.284 ! 0.57 eA-3
Q171 0.548 0.742 0.231 ! 0.57 eA-3
Q172 0.374 0.469 0.293 ! 0.56 eA-3
Q173 0.227 0.151 0.012 ! 0.56 eA-3
Q174 0.087 0.101 0.335 ! 0.56 eA-3
Q175 0.921 0.603 0.279 ! 0.56 eA-3
Q176 0.218 0.994 0.352 ! 0.55 eA-3
Q177 0.061 0.086 0.130 ! 0.55 eA-3
Q178 0.484 0.985 0.317 ! 0.55 eA-3
Q179 0.415 0.217 0.174 ! 0.55 eA-3
Q180 0.516 0.984 0.339 ! 0.55 eA-3
Q181 0.483 0.999 0.188 ! 0.54 eA-3
Q182 0.907 0.577 0.268 ! 0.54 eA-3
Q183 0.555 0.967 0.357 ! 0.53 eA-3
Q184 0.405 0.353 0.386 ! 0.52 eA-3
Q185 0.067 0.891 0.087 ! 0.52 eA-3
Q186 0.164 0.417-0.004 ! 0.52 eA-3
Q187 0.916 0.177 0.211 ! 0.52 eA-3
Q188 0.056 0.093 0.433 ! 0.52 eA-3
Q189 0.061 0.902 0.051 ! 0.52 eA-3
Q190 0.485 0.451 0.474 ! 0.51 eA-3
Q191 0.483 0.054 0.114 ! 0.51 eA-3
Q192 0.499 0.462 0.457 ! 0.51 eA-3
)
;
_shelx_fab_checksum 75562