data_n2650
_audit_creation_date              2013-04-15
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr  9 2013 14:10:59, GUI svn.r4458)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_chemical_name_common             ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety          '3(C32 H30 N2 O4), 6(F6 P), 2(C H3 N O2)'
_chemical_formula_sum             'C98 H96 F36 N8 O16 P6'
_chemical_formula_weight          2511.64
_chemical_absolute_configuration  ?
_chemical_melting_point           ?
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'
 'F' 'F' 0.0727 0.0534 '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'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system       'monoclinic'
_space_group_IT_number            9
_space_group_name_H-M_alt         'C 1 c 1'
_space_group_name_Hall            'C -2yc'
_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, z+1/2'
 'x+1/2, y+1/2, z'
 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                    35.4484(13)
_cell_length_b                    10.5194(4)
_cell_length_c                    29.0669(10)
_cell_angle_alpha                 90
_cell_angle_beta                  109.864(2)
_cell_angle_gamma                 90
_cell_volume                      10194.0(7)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     4304
_cell_measurement_temperature     100(2)
_cell_measurement_theta_max       65.07
_cell_measurement_theta_min       2.65
_exptl_absorpt_coefficient_mu     2.210
_exptl_absorpt_correction_T_max   0.752592
_exptl_absorpt_correction_T_min   0.583468
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1261 before and 0.0443 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1269 before and 0.0490 after correction.
 The Ratio of minimum to maximum transmission is 0.78.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 42262 reflections, Rint = 0.0503
 (18875 with I > 3sig(I), Rint = 0.0426)
;
_exptl_crystal_colour             'orange'
_exptl_crystal_density_diffrn     1.637
_exptl_crystal_density_meas       .
_exptl_crystal_density_method     ?
_exptl_crystal_description        'needle'
_exptl_crystal_F_000              5128
_exptl_crystal_size_max           0.409
_exptl_crystal_size_mid           0.059
_exptl_crystal_size_min           0.04
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   ?
_diffrn_reflns_av_unetI/netI      0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max        41
_diffrn_reflns_limit_h_min        -39
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_l_max        34
_diffrn_reflns_limit_l_min        -34
_diffrn_reflns_number             24977
_diffrn_reflns_point_group_measured_fraction_full 0.779
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full         67.679
_diffrn_reflns_theta_max          65.143
_diffrn_reflns_theta_min          2.651
_diffrn_ambient_temperature       99.99
_diffrn_detector_area_resol_mean  8
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type   'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method        '\w and \f scans'
_diffrn_radiation_monochromator   'MX optics'
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54178
_diffrn_source                    microsource
_diffrn_special_details
;
The crystal under investigation was found to be non-merohedrally twinned. 
The orientation matrices for the two components were identified using the 
program Cell_Now (Sheldrick, 2005), and the data were processed using both 
orientation matrices with SAINT, The exact twin matrix identified 
by the integration program was found to be 
     1.00011  0.00037  0.82847
     0.00004 -1.00000  0.00001
    -0.00026  0.00008 -1.00011
The second domain is rotated from first domain by 179.9 \% about the reciprocal 
lattice a axis. The absorption correction was carried out using TWINABS 
V2008/4 (Sheldrick, 2008) to create an hklf5 file which was used in all
refinements. The twin fraction refined to a value of 0.377(2).
;
_diffrn_standards_number          0
_reflns_Friedel_coverage          0.658
_reflns_Friedel_fraction_full     0.618
_reflns_Friedel_fraction_max      0.655
_reflns_number_gt                 20691
_reflns_number_total              24977
_reflns_special_details
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. These statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression      'I > 2\s(I)'
_computing_cell_refinement        'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection        'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction         'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXD, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max          0.553
_refine_diff_density_min          -0.519
_refine_diff_density_rms          0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 4240 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack    0.09(2)
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.035
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      1654
_refine_ls_number_reflns          24977
_refine_ls_number_restraints      454
_refine_ls_R_factor_all           0.0836
_refine_ls_R_factor_gt            0.0700
_refine_ls_restrained_S_all       1.049
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1274P)^2^+5.0457P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1825
_refine_ls_wR_factor_ref          0.1959
_refine_special_details
;
Disordered atoms were treated with various distance and displacement 
parameter similarity restraints. See CIF for further details.

;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 P6-F36 \\sim P6-F31A \\sim P6-F32A \\sim P6-F32 \\sim P6-F35A \\sim P6-F33 
 \\sim P6-F35 \\sim P6-F33A 
 P6-F34A \\sim P6-F31 \\sim P6-F36A \\sim P6-F34
 with sigma of 0.02
 O1B-C27C \\sim O1B-C27B \\sim O2C-C28C \\sim O2B-C28B
 with sigma of 0.02
 C28B-C27B \\sim C28C-C27C
 with sigma of 0.02
 O1B-C28B \\sim O1B-C28C
 with sigma of 0.02
 O2B-C27B \\sim O2C-C27C
 with sigma of 0.02
 N2S-C2S \\sim N2T-C2T
 with sigma of 0.02
 O4T-N2T \\sim O4S-N2S \\sim O3S-N2S \\sim O3T-N2T
 with sigma of 0.02
 C2T-O3T \\sim O4S-C2S \\sim O3S-C2S \\sim O4T-C2T
 with sigma of 0.02
 O3T-O4T \\sim O4S-O3S
 with sigma of 0.02
 P5-F30 \\sim P5-F28A \\sim P5-F28 \\sim P5-F29A \\sim P5-F29 \\sim P5-F26A 
 \\sim P5-F26 \\sim P5-F30A 
 P5-F27 \\sim P5-F25 \\sim P5-F25A \\sim P5-F25
 with sigma of 0.02
3. Restrained planarity
 N2S, O3S, O4S, C2S
 with sigma of 0.1
 N2T, O3T, C2T, O4T
 with sigma of 0.1
4. Rigid bond restraints
 F33A, F36, F33, F36A, F35, F31A, F35A, F31, F34, F32, F32A, F34A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2S, O3S, C2S, O4S, N2T, C2T, O3T, O4T
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C27C, C27B, C28B, C28C, O2B, O2C
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 F28A, F28, F29A, F29, F26A, F26, F30A, F30, F25, F25A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
F33A \\sim F36 \\sim F33 \\sim F36A \\sim F35 \\sim F31A \\sim F35A \\sim F31 
\\sim F34 \\sim F32 \\sim F32A \\sim F34A: within 1.7A with sigma of 0.04 and 
sigma for terminal atoms of 0.08
N2S \\sim O3S \\sim C2S \\sim O4S \\sim N2T \\sim C2T \\sim O3T \\sim O4T: 
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C27C \\sim C27B \\sim C28B \\sim C28C \\sim O2B \\sim O2C: within 1.7A with 
sigma of 0.01 and sigma for terminal atoms of 0.02
F28A \\sim F28 \\sim F29A \\sim F29 \\sim F26A \\sim F26 \\sim F30A \\sim F30 
\\sim F25 \\sim F25A: within 1.7A with sigma of 0.01 and sigma for terminal 
atoms of 0.02
6. Others
 1*Sof(F31)=1*Sof(F32)=1*Sof(F33)=1*Sof(F34)=1*Sof(F35)=1*Sof(F36)=1-1*
 Sof(F31A)=1-1*Sof(F32A)=1-1*Sof(F33A)=1-1*Sof(F34A)=1-1*Sof(F35A)=1-1*Sof(F36A)
 1*Sof(O2B)=1*Sof(H2B)=1-1*Sof(O2C)=1-1*Sof(H2C)=1*Sof(C27B)=1*Sof(H27A)=1*
 Sof(H27B)=1*Sof(C28B)=1*Sof(H28A)=1*Sof(H28B)=1-1*Sof(C27C)=1-1*Sof(H27C)=1-1*
 Sof(H27D)=1-1*Sof(C28C)=1-1*Sof(H28C)=1-1*Sof(H28D)
 1*Sof(O3S)=1*Sof(O4S)=1*Sof(N2S)=1*Sof(C2S)=1*Sof(H2SA)=1*Sof(H2SB)=1*
 Sof(H2SC)=1-1*Sof(O3T)=1-1*Sof(O4T)=1-1*Sof(N2T)=1-1*Sof(C2T)=1-1*Sof(H2TA)=1-
 1*Sof(H2TB)=1-1*Sof(H2TC)
 1*Sof(F25)=1*Sof(F26)=1*Sof(F28)=1*Sof(F29)=1*Sof(F30)=1-1*Sof(F30A)=1-1*
 Sof(F28A)=1-1*Sof(F29A)=1-1*Sof(F26A)=1-1*Sof(F25A)
7.a Secondary CH2 refined with riding coordinates:
 C25(H25C,H25D), C26(H26C,H26D), C27(H27E,H27F), C28(H28E,H28F), C29(H29C,
 H29D), C30(H30C,H30D), C31(H31C,H31D), C32(H32C,H32D), C25A(H25E,H25F),
 C26A(H26E,H26F), C27A(H27G,H27H), C28A(H28G,H28H), C29A(H29E,H29F), C30A(H30E,
 H30F), C31A(H31E,H31F), C32A(H32E,H32F), C25B(H25A,H25B), C26B(H26A,H26B),
 C29B(H29A,H29B), C30B(H30A,H30B), C31B(H31A,H31B), C32B(H32A,H32B), C27B(H27A,
 H27B), C28B(H28A,H28B), C27C(H27C,H27D), C28C(H28C,H28D)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4A), C8(H8), C9(H9), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C1A(H1A), C3A(H3A), C4A(H4AB),
 C8A(H8A), C9A(H9A), C12A(H12A), C14A(H14A), C15A(H15A), C17A(H17A), C18A(H18A),
  C20A(H20A), C21A(H21A), C1B(H1B), C3B(H3B), C4B(H4BA), C8B(H8B), C9B(H9B),
 C12B(H12B), C14B(H14B), C15B(H15B), C17B(H17B), C18B(H18B), C20B(H20B),
 C21B(H21B)
7.c Tetrahedral OH refined as rotating group:
 O2(H2), O4(H4), O2A(H2A), O4A(H4AA), O4B(H4B), O2B(H2B), O2C(H2C)
7.d Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC), C2T(H2TA,H2TB,H2TC)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 O1 O 0.5101(3) 0.1701(8) 0.2166(3) 0.051(2) Uani 1 1 d . . . . .
 O2 O 0.5666(3) 0.2841(9) 0.1779(3) 0.063(2) Uani 1 1 d . . . . .
 H2 H 0.5734 0.2115 0.1715 0.095 Uiso 1 1 calc R U . . .
 O3 O 0.2077(3) -0.0229(8) -0.2869(3) 0.049(2) Uani 1 1 d . . . . .
 O4 O 0.1280(3) 0.0924(12) -0.3430(4) 0.078(3) Uani 1 1 d . . . . .
 H4 H 0.1182 0.0471 -0.3680 0.117 Uiso 1 1 calc R U . . .
 N1 N 0.4382(3) 0.0082(9) 0.1615(3) 0.037(2) Uani 1 1 d . . . . .
 N2 N 0.2740(3) -0.1810(8) -0.2350(3) 0.0336(18) Uani 1 1 d . . . . .
 C1 C 0.4599(3) -0.0056(10) 0.1313(4) 0.035(2) Uani 1 1 d . . . . .
 H1 H 0.4884 -0.0007 0.1440 0.042 Uiso 1 1 calc R U . . .
 C2 C 0.4402(3) -0.0269(9) 0.0819(4) 0.031(2) Uani 1 1 d . . . . .
 C3 C 0.4628(3) -0.0428(10) 0.0491(4) 0.033(2) Uani 1 1 d . . . . .
 H3 H 0.4912 -0.0345 0.0608 0.039 Uiso 1 1 calc R U . . .
 C4 C 0.4424(3) -0.0700(9) 0.0008(4) 0.031(2) Uani 1 1 d . . . . .
 H4A H 0.4574 -0.0830 -0.0204 0.037 Uiso 1 1 calc R U . . .
 C5 C 0.4001(3) -0.0796(8) -0.0191(3) 0.027(2) Uani 1 1 d . . . . .
 C6 C 0.3775(3) -0.0636(9) 0.0128(4) 0.030(2) Uani 1 1 d . . . . .
 C7 C 0.3347(3) -0.0732(9) -0.0041(4) 0.029(2) Uani 1 1 d . . . . .
 C8 C 0.3142(3) -0.0548(9) 0.0308(4) 0.030(2) Uani 1 1 d . . . . .
 H8 H 0.2858 -0.0633 0.0199 0.036 Uiso 1 1 calc R U . . .
 C9 C 0.3337(3) -0.0261(10) 0.0780(4) 0.034(2) Uani 1 1 d . . . . .
 H9 H 0.3189 -0.0114 0.0993 0.041 Uiso 1 1 calc R U . . .
 C10 C 0.3762(3) -0.0176(8) 0.0961(4) 0.032(2) Uani 1 1 d . . . . .
 C11 C 0.3982(3) -0.0350(8) 0.0636(3) 0.027(2) Uani 1 1 d . . . . .
 C12 C 0.3983(3) 0.0040(10) 0.1451(4) 0.037(2) Uani 1 1 d . . . . .
 H12 H 0.3845 0.0162 0.1675 0.044 Uiso 1 1 calc R U . . .
 C13 C 0.3789(3) -0.1074(9) -0.0688(3) 0.0263(19) Uani 1 1 d . . . . .
 C14 C 0.3995(3) -0.1211(9) -0.1040(4) 0.032(2) Uani 1 1 d . . . . .
 H14 H 0.4280 -0.1169 -0.0932 0.039 Uiso 1 1 calc R U . . .
 C15 C 0.3789(3) -0.1397(10) -0.1520(4) 0.035(2) Uani 1 1 d . . . . .
 H15 H 0.3930 -0.1451 -0.1745 0.042 Uiso 1 1 calc R U . . .
 C16 C 0.3361(3) -0.1514(9) -0.1695(4) 0.032(2) Uani 1 1 d . . . . .
 C17 C 0.3143(3) -0.1696(10) -0.2188(4) 0.033(2) Uani 1 1 d . . . . .
 H17 H 0.3281 -0.1741 -0.2417 0.040 Uiso 1 1 calc R U . . .
 C18 C 0.2534(3) -0.1757(9) -0.2028(4) 0.033(2) Uani 1 1 d . . . . .
 H18 H 0.2251 -0.1863 -0.2146 0.039 Uiso 1 1 calc R U . . .
 C19 C 0.2728(3) -0.1554(8) -0.1543(4) 0.030(2) Uani 1 1 d . . . . .
 C20 C 0.2512(3) -0.1444(10) -0.1198(4) 0.035(2) Uani 1 1 d . . . . .
 H20 H 0.2229 -0.1547 -0.1309 0.041 Uiso 1 1 calc R U . . .
 C21 C 0.2710(3) -0.1201(9) -0.0727(4) 0.033(2) Uani 1 1 d . . . . .
 H21 H 0.2561 -0.1133 -0.0512 0.040 Uiso 1 1 calc R U . . .
 C22 C 0.3137(3) -0.1036(8) -0.0531(4) 0.029(2) Uani 1 1 d . . . . .
 C23 C 0.3366(3) -0.1181(8) -0.0857(3) 0.0255(19) Uani 1 1 d . . . . .
 C24 C 0.3155(3) -0.1423(8) -0.1362(3) 0.0264(19) Uani 1 1 d . . . . .
 C25 C 0.4598(4) 0.0228(13) 0.2147(4) 0.049(3) Uani 1 1 d . . . . .
 H25C H 0.4827 -0.0368 0.2249 0.059 Uiso 1 1 calc R U . . .
 H25D H 0.4415 0.0000 0.2327 0.059 Uiso 1 1 calc R U . . .
 C26 C 0.4750(4) 0.1573(13) 0.2283(5) 0.052(3) Uani 1 1 d . . . . .
 H26C H 0.4547 0.2198 0.2097 0.062 Uiso 1 1 calc R U . . .
 H26D H 0.4809 0.1721 0.2636 0.062 Uiso 1 1 calc R U . . .
 C27 C 0.5288(5) 0.2883(14) 0.2333(5) 0.062(4) Uani 1 1 d . . . . .
 H27E H 0.5309 0.3015 0.2678 0.075 Uiso 1 1 calc R U . . .
 H27F H 0.5124 0.3581 0.2135 0.075 Uiso 1 1 calc R U . . .
 C28 C 0.5703(5) 0.2899(18) 0.2291(5) 0.076(5) Uani 1 1 d . . . . .
 H28E H 0.5846 0.3685 0.2440 0.091 Uiso 1 1 calc R U . . .
 H28F H 0.5860 0.2162 0.2468 0.091 Uiso 1 1 calc R U . . .
 C29 C 0.2509(3) -0.1942(10) -0.2873(4) 0.036(2) Uani 1 1 d . . . . .
 H29C H 0.2281 -0.2525 -0.2917 0.043 Uiso 1 1 calc R U . . .
 H29D H 0.2682 -0.2314 -0.3044 0.043 Uiso 1 1 calc R U . . .
 C30 C 0.2354(3) -0.0659(10) -0.3097(4) 0.039(2) Uani 1 1 d . . . . .
 H30C H 0.2578 -0.0049 -0.3037 0.047 Uiso 1 1 calc R U . . .
 H30D H 0.2217 -0.0742 -0.3455 0.047 Uiso 1 1 calc R U . . .
 C31 C 0.1982(5) 0.1113(12) -0.2932(5) 0.059(3) Uani 1 1 d . . . . .
 H31C H 0.2227 0.1598 -0.2909 0.070 Uiso 1 1 calc R U . . .
 H31D H 0.1888 0.1407 -0.2667 0.070 Uiso 1 1 calc R U . . .
 C32 C 0.1670(5) 0.1370(16) -0.3408(6) 0.075(4) Uani 1 1 d . . . . .
 H32C H 0.1657 0.2297 -0.3470 0.090 Uiso 1 1 calc R U . . .
 H32D H 0.1746 0.0951 -0.3669 0.090 Uiso 1 1 calc R U . . .
 O1A O 0.5855(2) 0.0392(8) 0.0650(3) 0.0478(19) Uani 1 1 d . . . . .
 O2A O 0.5450(2) 0.0499(9) 0.1341(3) 0.054(2) Uani 1 1 d . . . . .
 H2A H 0.5477 0.1124 0.1529 0.081 Uiso 1 1 calc R U . . .
 O3A O 0.1541(3) 0.4193(10) -0.1114(4) 0.066(3) Uani 1 1 d . . . . .
 O4A O 0.1459(6) 0.618(2) -0.0517(9) 0.152(8) Uani 1 1 d . . . . .
 H4AA H 0.1427 0.6873 -0.0389 0.228 Uiso 1 1 calc R U . . .
 N1A N 0.5438(3) 0.2595(10) 0.0214(4) 0.051(3) Uani 1 1 d . . . . .
 N2A N 0.2098(3) 0.2094(9) -0.0909(4) 0.043(2) Uani 1 1 d . . . . .
 C1A C 0.5216(4) 0.2276(12) -0.0253(5) 0.048(3) Uani 1 1 d . . . . .
 H1A H 0.5349 0.2065 -0.0476 0.058 Uiso 1 1 calc R U . . .
 C2A C 0.4806(4) 0.2249(11) -0.0409(4) 0.044(3) Uani 1 1 d . . . . .
 C3A C 0.4573(4) 0.1953(12) -0.0891(4) 0.048(3) Uani 1 1 d . . . . .
 H3A H 0.4702 0.1777 -0.1123 0.058 Uiso 1 1 calc R U . . .
 C4A C 0.4164(4) 0.1913(10) -0.1035(4) 0.042(2) Uani 1 1 d . . . . .
 H4AB H 0.4014 0.1708 -0.1365 0.050 Uiso 1 1 calc R U . . .
 C5A C 0.3956(3) 0.2178(9) -0.0694(4) 0.033(2) Uani 1 1 d . . . . .
 C6A C 0.4184(3) 0.2496(9) -0.0206(4) 0.036(2) Uani 1 1 d . . . . .
 C7A C 0.3998(3) 0.2753(9) 0.0150(4) 0.033(2) Uani 1 1 d . . . . .
 C8A C 0.4251(3) 0.3074(9) 0.0639(4) 0.035(2) Uani 1 1 d . . . . .
 H8A H 0.4128 0.3263 0.0875 0.042 Uiso 1 1 calc R U . . .
 C9A C 0.4648(4) 0.3118(10) 0.0775(4) 0.041(2) Uani 1 1 d . . . . .
 H9A H 0.4802 0.3332 0.1103 0.049 Uiso 1 1 calc R U . . .
 C10A C 0.4849(3) 0.2837(9) 0.0422(4) 0.039(2) Uani 1 1 d . . . . .
 C11A C 0.4606(3) 0.2539(9) -0.0063(4) 0.035(2) Uani 1 1 d . . . . .
 C12A C 0.5258(4) 0.2840(11) 0.0544(4) 0.046(3) Uani 1 1 d . . . . .
 H12A H 0.5419 0.3022 0.0872 0.055 Uiso 1 1 calc R U . . .
 C13A C 0.3542(3) 0.2146(8) -0.0845(4) 0.033(2) Uani 1 1 d . . . . .
 C14A C 0.3288(3) 0.1859(9) -0.1335(4) 0.032(2) Uani 1 1 d . . . . .
 H14A H 0.3411 0.1718 -0.1574 0.039 Uiso 1 1 calc R U . . .
 C15A C 0.2888(4) 0.1778(10) -0.1476(4) 0.040(2) Uani 1 1 d . . . . .
 H15A H 0.2736 0.1572 -0.1806 0.048 Uiso 1 1 calc R U . . .
 C16A C 0.2689(3) 0.2006(10) -0.1125(4) 0.036(2) Uani 1 1 d . . . . .
 C17A C 0.2275(3) 0.1908(10) -0.1243(4) 0.040(2) Uani 1 1 d . . . . .
 H17A H 0.2114 0.1705 -0.1570 0.048 Uiso 1 1 calc R U . . .
 C18A C 0.2311(4) 0.2387(10) -0.0449(4) 0.039(2) Uani 1 1 d . . . . .
 H18A H 0.2175 0.2545 -0.0224 0.047 Uiso 1 1 calc R U . . .
 C19A C 0.2728(3) 0.2470(9) -0.0288(4) 0.034(2) Uani 1 1 d . . . . .
 C20A C 0.2965(4) 0.2774(10) 0.0201(4) 0.040(3) Uani 1 1 d . . . . .
 H20A H 0.2837 0.2912 0.0436 0.048 Uiso 1 1 calc R U . . .
 C21A C 0.3364(3) 0.2871(10) 0.0339(4) 0.037(2) Uani 1 1 d . . . . .
 H21A H 0.3510 0.3074 0.0670 0.045 Uiso 1 1 calc R U . . .
 C22A C 0.3580(3) 0.2680(9) 0.0007(4) 0.032(2) Uani 1 1 d . . . . .
 C23A C 0.3347(3) 0.2370(8) -0.0491(4) 0.029(2) Uani 1 1 d . . . . .
 C24A C 0.2927(3) 0.2274(9) -0.0632(4) 0.034(2) Uani 1 1 d . . . . .
 C25A C 0.5879(4) 0.2540(13) 0.0361(5) 0.055(3) Uani 1 1 d . . . . .
 H25E H 0.6000 0.2916 0.0691 0.066 Uiso 1 1 calc R U . . .
 H25F H 0.5968 0.3044 0.0129 0.066 Uiso 1 1 calc R U . . .
 C26A C 0.6017(4) 0.1189(12) 0.0366(5) 0.051(3) Uani 1 1 d . . . . .
 H26E H 0.5933 0.0864 0.0027 0.061 Uiso 1 1 calc R U . . .
 H26F H 0.6313 0.1161 0.0503 0.061 Uiso 1 1 calc R U . . .
 C27A C 0.6073(4) 0.0470(15) 0.1155(4) 0.055(3) Uani 1 1 d . . . . .
 H27G H 0.6134 0.1370 0.1252 0.066 Uiso 1 1 calc R U . . .
 H27H H 0.6330 0.0005 0.1231 0.066 Uiso 1 1 calc R U . . .
 C28A C 0.5823(4) -0.0112(15) 0.1439(5) 0.055(3) Uani 1 1 d . . . . .
 H28G H 0.5777 -0.1023 0.1353 0.066 Uiso 1 1 calc R U . . .
 H28H H 0.5975 -0.0056 0.1794 0.066 Uiso 1 1 calc R U . . .
 C29A C 0.1657(4) 0.1970(12) -0.1059(5) 0.050(3) Uani 1 1 d . . . . .
 H29E H 0.1579 0.1919 -0.0763 0.060 Uiso 1 1 calc R U . . .
 H29F H 0.1573 0.1170 -0.1245 0.060 Uiso 1 1 calc R U . . .
 C30A C 0.1440(4) 0.3075(15) -0.1371(5) 0.058(3) Uani 1 1 d . . . . .
 H30E H 0.1514 0.3126 -0.1670 0.070 Uiso 1 1 calc R U . . .
 H30F H 0.1147 0.2940 -0.1472 0.070 Uiso 1 1 calc R U . . .
 C31A C 0.1284(5) 0.5215(17) -0.1328(7) 0.078(5) Uani 1 1 d . . . . .
 H31E H 0.1006 0.4990 -0.1354 0.094 Uiso 1 1 calc R U . . .
 H31F H 0.1287 0.5355 -0.1663 0.094 Uiso 1 1 calc R U . . .
 C32A C 0.1398(9) 0.639(2) -0.1050(11) 0.125(9) Uani 1 1 d . . . . .
 H32E H 0.1185 0.7039 -0.1185 0.150 Uiso 1 1 calc R U . . .
 H32F H 0.1649 0.6724 -0.1083 0.150 Uiso 1 1 calc R U . . .
 O1B O 0.5051(4) 0.3336(12) -0.1551(5) 0.082(3) Uani 1 1 d D . . . .
 O3B O 0.1962(3) 0.4687(8) 0.0893(3) 0.050(2) Uani 1 1 d . . . . .
 O4B O 0.1682(3) 0.3599(11) -0.0050(4) 0.066(3) Uani 1 1 d . . . . .
 H4B H 0.1494 0.3922 -0.0281 0.099 Uiso 1 1 calc R U . . .
 O2B O 0.5527(5) 0.4741(19) -0.0656(8) 0.104(6) Uani 0.727(17) 1 d D U P A 1
 H2B H 0.5605 0.4366 -0.0385 0.155 Uiso 0.727(17) 1 calc R U P A 1
 O2C O 0.5810(14) 0.286(6) -0.0813(19) 0.119(14) Uani 0.273(17) 1 d D U P A 2
 H2C H 0.5655 0.3450 -0.0795 0.179 Uiso 0.273(17) 1 calc R U P A 2
 N1B N 0.4313(3) 0.4970(11) -0.1746(3) 0.045(2) Uani 1 1 d . . . . .
 N2B N 0.2666(3) 0.6244(9) 0.0883(3) 0.040(2) Uani 1 1 d . . . . .
 C1B C 0.4519(4) 0.5223(14) -0.1278(4) 0.050(3) Uani 1 1 d . . . . .
 H1B H 0.4803 0.5271 -0.1175 0.060 Uiso 1 1 calc R U . . .
 C2B C 0.4324(3) 0.5420(9) -0.0931(4) 0.033(2) Uani 1 1 d . . . . .
 C3B C 0.4542(3) 0.5674(11) -0.0432(4) 0.039(2) Uani 1 1 d . . . . .
 H3B H 0.4826 0.5703 -0.0320 0.047 Uiso 1 1 calc R U . . .
 C4B C 0.4342(3) 0.5875(9) -0.0113(4) 0.034(2) Uani 1 1 d . . . . .
 H4BA H 0.4491 0.6066 0.0218 0.041 Uiso 1 1 calc R U . . .
 C5B C 0.3919(3) 0.5808(8) -0.0262(3) 0.029(2) Uani 1 1 d . . . . .
 C6B C 0.3696(3) 0.5549(9) -0.0763(4) 0.028(2) Uani 1 1 d . . . . .
 C7B C 0.3273(3) 0.5446(8) -0.0935(4) 0.030(2) Uani 1 1 d . . . . .
 C8B C 0.3067(3) 0.5170(9) -0.1445(3) 0.029(2) Uani 1 1 d . . . . .
 H8B H 0.2782 0.5109 -0.1562 0.035 Uiso 1 1 calc R U . . .
 C9B C 0.3268(3) 0.4998(10) -0.1760(4) 0.033(2) Uani 1 1 d . . . . .
 H9B H 0.3124 0.4831 -0.2095 0.039 Uiso 1 1 calc R U . . .
 C10B C 0.3697(3) 0.5064(9) -0.1593(3) 0.029(2) Uani 1 1 d . . . . .
 C11B C 0.3906(3) 0.5343(8) -0.1091(3) 0.0256(19) Uani 1 1 d . . . . .
 C12B C 0.3910(3) 0.4899(10) -0.1905(4) 0.035(2) Uani 1 1 d . . . . .
 H12B H 0.3769 0.4730 -0.2241 0.043 Uiso 1 1 calc R U . . .
 C13B C 0.3702(3) 0.6005(8) 0.0070(4) 0.030(2) Uani 1 1 d . . . . .
 C14B C 0.3906(3) 0.6263(9) 0.0581(4) 0.033(2) Uani 1 1 d . . . . .
 H14B H 0.4190 0.6325 0.0699 0.039 Uiso 1 1 calc R U . . .
 C15B C 0.3707(3) 0.6420(9) 0.0896(4) 0.035(2) Uani 1 1 d . . . . .
 H15B H 0.3848 0.6616 0.1229 0.042 Uiso 1 1 calc R U . . .
 C16B C 0.3280(3) 0.6289(9) 0.0726(4) 0.031(2) Uani 1 1 d . . . . .
 C17B C 0.3066(3) 0.6402(10) 0.1046(4) 0.037(2) Uani 1 1 d . . . . .
 H17B H 0.3203 0.6591 0.1381 0.045 Uiso 1 1 calc R U . . .
 C18B C 0.2459(3) 0.5998(10) 0.0418(4) 0.039(2) Uani 1 1 d . . . . .
 H18B H 0.2176 0.5883 0.0318 0.047 Uiso 1 1 calc R U . . .
 C19B C 0.2655(3) 0.5909(10) 0.0075(4) 0.036(2) Uani 1 1 d . . . . .
 C20B C 0.2433(3) 0.5610(10) -0.0422(4) 0.035(2) Uani 1 1 d . . . . .
 H20B H 0.2150 0.5519 -0.0526 0.042 Uiso 1 1 calc R U . . .
 C21B C 0.2632(3) 0.5454(10) -0.0749(4) 0.035(2) Uani 1 1 d . . . . .
 H21B H 0.2484 0.5239 -0.1079 0.042 Uiso 1 1 calc R U . . .
 C22B C 0.3059(3) 0.5610(9) -0.0602(3) 0.029(2) Uani 1 1 d . . . . .
 C23B C 0.3282(3) 0.5893(8) -0.0103(4) 0.028(2) Uani 1 1 d . . . . .
 C24B C 0.3070(3) 0.6039(8) 0.0232(4) 0.030(2) Uani 1 1 d . . . . .
 C25B C 0.4533(4) 0.4722(19) -0.2101(5) 0.072(5) Uani 1 1 d . . . . .
 H25A H 0.4728 0.5413 -0.2076 0.086 Uiso 1 1 calc R U . . .
 H25B H 0.4339 0.4718 -0.2439 0.086 Uiso 1 1 calc R U . . .
 C26B C 0.4755(6) 0.3436(15) -0.1992(7) 0.075(5) Uani 1 1 d . . . . .
 H26A H 0.4555 0.2760 -0.2015 0.090 Uiso 1 1 calc R U . . .
 H26B H 0.4872 0.3272 -0.2251 0.090 Uiso 1 1 calc R U . . .
 C29B C 0.2449(4) 0.6269(13) 0.1253(5) 0.050(3) Uani 1 1 d . . . . .
 H29A H 0.2635 0.6563 0.1573 0.060 Uiso 1 1 calc R U . . .
 H29B H 0.2222 0.6873 0.1143 0.060 Uiso 1 1 calc R U . . .
 C30B C 0.2294(4) 0.4959(13) 0.1308(5) 0.051(3) Uani 1 1 d . . . . .
 H30A H 0.2507 0.4319 0.1345 0.062 Uiso 1 1 calc R U . . .
 H30B H 0.2215 0.4930 0.1604 0.062 Uiso 1 1 calc R U . . .
 C31B C 0.1854(4) 0.3377(13) 0.0812(5) 0.058(4) Uani 1 1 d . . . . .
 H31A H 0.1757 0.3065 0.1073 0.070 Uiso 1 1 calc R U . . .
 H31B H 0.2092 0.2870 0.0821 0.070 Uiso 1 1 calc R U . . .
 C32B C 0.1535(4) 0.3217(12) 0.0332(6) 0.057(3) Uani 1 1 d . . . . .
 H32A H 0.1450 0.2316 0.0286 0.068 Uiso 1 1 calc R U . . .
 H32B H 0.1300 0.3740 0.0318 0.068 Uiso 1 1 calc R U . . .
 C27B C 0.5432(6) 0.396(3) -0.1532(10) 0.095(7) Uani 0.727(17) 1 d D U P A 1
 H27A H 0.5375 0.4818 -0.1683 0.114 Uiso 0.727(17) 1 calc R U P A 1
 H27B H 0.5567 0.3456 -0.1717 0.114 Uiso 0.727(17) 1 calc R U P A 1
 C28B C 0.5702(6) 0.408(3) -0.1004(10) 0.103(7) Uani 0.727(17) 1 d D U P A 1
 H28A H 0.5947 0.4549 -0.0997 0.124 Uiso 0.727(17) 1 calc R U P A 1
 H28B H 0.5787 0.3216 -0.0877 0.124 Uiso 0.727(17) 1 calc R U P A 1
 C27C C 0.529(2) 0.223(6) -0.166(2) 0.14(2) Uani 0.273(17) 1 d D U P A 2
 H27C H 0.5108 0.1522 -0.1816 0.165 Uiso 0.273(17) 1 calc R U P A 2
 H27D H 0.5436 0.2510 -0.1876 0.165 Uiso 0.273(17) 1 calc R U P A 2
 C28C C 0.5573(19) 0.185(6) -0.117(3) 0.135(18) Uani 0.273(17) 1 d D U P A 2
 H28C H 0.5768 0.1252 -0.1220 0.162 Uiso 0.273(17) 1 calc R U P A 2
 H28D H 0.5417 0.1374 -0.0999 0.162 Uiso 0.273(17) 1 calc R U P A 2
 P1 P 0.35344(8) 0.3338(2) 0.18223(9) 0.0333(6) Uani 1 1 d . . . . .
 F1 F 0.32149(19) 0.3750(5) 0.1304(2) 0.0375(13) Uani 1 1 d . . . . .
 F2 F 0.3324(2) 0.1963(5) 0.1754(2) 0.0451(15) Uani 1 1 d . . . . .
 F3 F 0.3849(2) 0.2914(7) 0.2337(2) 0.0458(15) Uani 1 1 d . . . . .
 F4 F 0.37409(18) 0.4717(6) 0.1880(2) 0.0389(13) Uani 1 1 d . . . . .
 F5 F 0.32369(19) 0.3852(6) 0.2092(2) 0.0411(14) Uani 1 1 d . . . . .
 F6 F 0.3832(2) 0.2829(7) 0.1548(2) 0.0456(15) Uani 1 1 d . . . . .
 P2 P 0.34670(8) 0.1659(2) -0.26929(9) 0.0351(6) Uani 1 1 d . . . . .
 F7 F 0.3166(2) 0.1210(6) -0.3209(2) 0.0454(15) Uani 1 1 d . . . . .
 F8 F 0.3681(2) 0.0289(6) -0.2611(2) 0.0484(16) Uani 1 1 d . . . . .
 F9 F 0.3775(2) 0.2120(6) -0.2178(2) 0.0447(15) Uani 1 1 d . . . . .
 F10 F 0.3254(2) 0.3018(6) -0.2767(2) 0.0429(14) Uani 1 1 d . . . . .
 F11 F 0.3166(2) 0.1159(6) -0.2425(2) 0.0429(15) Uani 1 1 d . . . . .
 F12 F 0.3770(2) 0.2170(6) -0.2956(2) 0.0457(15) Uani 1 1 d . . . . .
 P3 P 0.50429(10) 0.6525(3) 0.16360(12) 0.0470(7) Uani 1 1 d . . . . .
 F13 F 0.4700(3) 0.7290(8) 0.1752(3) 0.069(2) Uani 1 1 d . . . . .
 F14 F 0.4743(3) 0.5360(7) 0.1507(3) 0.076(3) Uani 1 1 d . . . . .
 F15 F 0.5373(3) 0.5757(12) 0.1515(4) 0.098(4) Uani 1 1 d . . . . .
 F16 F 0.5320(3) 0.7743(10) 0.1790(4) 0.100(4) Uani 1 1 d . . . . .
 F17 F 0.5222(3) 0.6027(7) 0.2187(3) 0.063(2) Uani 1 1 d . . . . .
 F18 F 0.4859(3) 0.7017(9) 0.1093(3) 0.072(2) Uani 1 1 d . . . . .
 P4 P 0.19254(10) 0.4965(3) -0.24159(11) 0.0465(7) Uani 1 1 d . . . . .
 F19 F 0.1744(2) 0.6087(8) -0.2799(3) 0.0609(19) Uani 1 1 d . . . . .
 F20 F 0.1850(3) 0.4033(8) -0.2856(3) 0.078(3) Uani 1 1 d . . . . .
 F21 F 0.2114(3) 0.3872(9) -0.2030(3) 0.082(3) Uani 1 1 d . . . . .
 F22 F 0.2007(3) 0.5937(9) -0.1968(3) 0.068(2) Uani 1 1 d . . . . .
 F23 F 0.1489(2) 0.4689(11) -0.2397(3) 0.080(3) Uani 1 1 d . . . . .
 F24 F 0.2364(2) 0.5322(8) -0.2437(3) 0.0569(18) Uani 1 1 d . . . . .
 P5 P 0.19166(10) -0.0648(3) 0.02412(12) 0.0504(7) Uani 1 1 d D . . . .
 F25 F 0.1504(4) -0.026(3) -0.0124(8) 0.107(6) Uani 0.729(17) 1 d D U P B 1
 F26 F 0.2085(5) -0.1470(13) -0.0104(5) 0.088(4) Uani 0.729(17) 1 d D U P B 1
 F27 F 0.2321(3) -0.1060(10) 0.0625(5) 0.104(4) Uani 1 1 d D . . . .
 F28 F 0.1778(6) 0.0119(13) 0.0620(6) 0.083(5) Uani 0.729(17) 1 d D U P B 1
 F29 F 0.1718(3) -0.1911(10) 0.0350(6) 0.069(4) Uani 0.729(17) 1 d D U P B 1
 F30 F 0.2132(6) 0.0557(15) 0.0136(9) 0.104(6) Uani 0.729(17) 1 d D U P B 1
 P6 P 0.52049(13) -0.1525(5) -0.10974(17) 0.0768(12) Uani 1 1 d D . . . .
 F31 F 0.4773(5) -0.090(2) -0.1422(7) 0.076(5) Uani 0.535(19) 1 d D U P C 1
 F32 F 0.5360(6) -0.098(2) -0.1524(7) 0.079(6) Uani 0.535(19) 1 d D U P C 1
 F33 F 0.5600(6) -0.222(3) -0.0826(9) 0.118(10) Uani 0.535(19) 1 d D U P C 1
 F34 F 0.4980(6) -0.214(2) -0.0767(6) 0.081(6) Uani 0.535(19) 1 d D U P C 1
 F35 F 0.5079(8) -0.2768(18) -0.1456(7) 0.097(8) Uani 0.535(19) 1 d D U P C 1
 F36 F 0.5306(11) -0.023(3) -0.0827(12) 0.151(13) Uani 0.535(19) 1 d D U P C 1
 F31A F 0.5214(9) -0.014(3) -0.1319(15) 0.148(15) Uani 0.465(19) 1 d D U P C
 2
 F32A F 0.5659(6) -0.124(3) -0.0713(7) 0.086(7) Uani 0.465(19) 1 d D U P C 2
 F33A F 0.5251(9) -0.284(2) -0.0793(10) 0.111(10) Uani 0.465(19) 1 d D U P C
 2
 F34A F 0.4769(6) -0.188(3) -0.1414(9) 0.100(8) Uani 0.465(19) 1 d D U P C 2
 F35A F 0.5397(6) -0.218(3) -0.1432(8) 0.103(10) Uani 0.465(19) 1 d D U P C 2
 F36A F 0.5071(9) -0.078(3) -0.0686(13) 0.135(13) Uani 0.465(19) 1 d D U P C
 2
 O1S O 0.5623(6) 0.5357(13) 0.0519(7) 0.124(6) Uani 1 1 d . . . . .
 O2S O 0.6055(4) 0.6519(12) 0.1038(5) 0.081(3) Uani 1 1 d . . . . .
 N1S N 0.5748(5) 0.6398(14) 0.0682(5) 0.077(4) Uani 1 1 d . . . . .
 C1S C 0.5510(5) 0.7423(17) 0.0422(7) 0.078(5) Uani 1 1 d . . . . .
 H1SA H 0.5406 0.7222 0.0072 0.117 Uiso 1 1 calc R U . . .
 H1SB H 0.5674 0.8195 0.0474 0.117 Uiso 1 1 calc R U . . .
 H1SC H 0.5286 0.7561 0.0541 0.117 Uiso 1 1 calc R U . . .
 O3S O 0.1651(6) -0.016(2) -0.1996(9) 0.117(7) Uani 0.78(3) 1 d D U P D 1
 O4S O 0.1180(8) -0.056(3) -0.1876(10) 0.157(8) Uani 0.78(3) 1 d D U P D 1
 N2S N 0.1393(5) -0.084(2) -0.2121(8) 0.102(5) Uani 0.78(3) 1 d D U P D 1
 C2S C 0.1225(7) -0.161(3) -0.2595(10) 0.092(7) Uani 0.78(3) 1 d D U P D 1
 H2SA H 0.0991 -0.1176 -0.2821 0.138 Uiso 0.78(3) 1 calc R U P D 1
 H2SB H 0.1144 -0.2459 -0.2519 0.138 Uiso 0.78(3) 1 calc R U P D 1
 H2SC H 0.1432 -0.1704 -0.2747 0.138 Uiso 0.78(3) 1 calc R U P D 1
 O3T O 0.1010(19) -0.024(8) -0.229(3) 0.134(12) Uani 0.22(3) 1 d D U P D 2
 O4T O 0.152(2) -0.049(9) -0.183(2) 0.120(12) Uani 0.22(3) 1 d D U P D 2
 N2T N 0.1319(16) -0.078(7) -0.222(2) 0.114(8) Uani 0.22(3) 1 d D U P D 2
 C2T C 0.140(3) -0.171(11) -0.258(4) 0.106(13) Uani 0.22(3) 1 d D U P D 2
 H2TA H 0.1145 -0.1974 -0.2824 0.160 Uiso 0.22(3) 1 calc R U P D 2
 H2TB H 0.1540 -0.2462 -0.2402 0.160 Uiso 0.22(3) 1 calc R U P D 2
 H2TC H 0.1567 -0.1299 -0.2744 0.160 Uiso 0.22(3) 1 calc R U P D 2
 F30A F 0.2049(12) -0.036(4) -0.0216(13) 0.091(8) Uani 0.271(17) 1 d D U P B
 2
 F28A F 0.2111(17) 0.071(3) 0.0396(19) 0.101(11) Uani 0.271(17) 1 d D U P B 2
 F29A F 0.1788(16) -0.051(6) 0.0697(14) 0.091(11) Uani 0.271(17) 1 d D U P B
 2
 F26A F 0.1653(14) -0.177(4) -0.005(2) 0.110(10) Uani 0.271(17) 1 d D U P B 2
 F25A F 0.1609(14) 0.009(6) -0.018(2) 0.103(13) Uani 0.271(17) 1 d D U P B 2

loop_
  _atom_site_aniso_label
  _atom_site_aniso_U_11
  _atom_site_aniso_U_22
  _atom_site_aniso_U_33
  _atom_site_aniso_U_23
  _atom_site_aniso_U_13
  _atom_site_aniso_U_12
 O1 0.055(5) 0.047(5) 0.048(5) -0.007(4) 0.014(4) -0.004(4)
 O2 0.091(7) 0.060(5) 0.041(5) -0.007(4) 0.025(5) -0.017(5)
 O3 0.053(5) 0.043(4) 0.056(5) 0.005(4) 0.027(4) 0.008(4)
 O4 0.069(7) 0.083(8) 0.070(7) -0.021(6) 0.009(5) 0.020(6)
 N1 0.051(6) 0.040(5) 0.024(4) 0.002(4) 0.019(4) 0.000(4)
 N2 0.039(5) 0.035(4) 0.028(4) 0.001(4) 0.012(4) 0.003(4)
 C1 0.040(6) 0.028(5) 0.036(6) 0.001(4) 0.013(5) 0.002(4)
 C2 0.041(6) 0.024(5) 0.028(5) 0.000(4) 0.015(4) 0.001(4)
 C3 0.030(5) 0.039(5) 0.031(5) 0.004(4) 0.013(4) 0.002(4)
 C4 0.043(6) 0.027(5) 0.030(5) -0.005(4) 0.022(4) 0.001(4)
 C5 0.042(5) 0.014(4) 0.029(5) 0.008(4) 0.017(4) 0.007(4)
 C6 0.042(6) 0.023(4) 0.029(5) 0.006(4) 0.017(4) 0.005(4)
 C7 0.036(5) 0.027(5) 0.029(5) 0.003(4) 0.016(4) 0.002(4)
 C8 0.032(5) 0.028(5) 0.033(5) 0.003(4) 0.016(4) 0.000(4)
 C9 0.043(6) 0.039(6) 0.025(5) -0.002(4) 0.017(4) 0.002(4)
 C10 0.054(6) 0.016(4) 0.032(5) 0.002(4) 0.025(5) 0.000(4)
 C11 0.042(6) 0.016(4) 0.025(5) 0.008(3) 0.016(4) 0.005(4)
 C12 0.052(7) 0.038(5) 0.028(5) 0.004(4) 0.025(5) 0.003(5)
 C13 0.031(5) 0.027(5) 0.024(5) 0.003(4) 0.014(4) 0.002(4)
 C14 0.036(5) 0.031(5) 0.033(5) -0.004(4) 0.015(4) 0.002(4)
 C15 0.041(6) 0.038(5) 0.030(5) 0.000(4) 0.018(4) 0.000(4)
 C16 0.041(6) 0.025(5) 0.029(5) -0.002(4) 0.011(4) 0.001(4)
 C17 0.041(6) 0.036(5) 0.026(5) -0.001(4) 0.016(4) -0.006(4)
 C18 0.034(5) 0.027(5) 0.036(5) -0.002(4) 0.010(4) -0.005(4)
 C19 0.039(5) 0.020(4) 0.034(5) 0.006(4) 0.016(4) -0.002(4)
 C20 0.032(5) 0.039(5) 0.037(6) 0.004(4) 0.017(4) 0.000(4)
 C21 0.040(6) 0.023(4) 0.043(6) -0.008(4) 0.022(5) 0.002(4)
 C22 0.040(5) 0.017(4) 0.036(5) 0.000(4) 0.022(4) 0.003(4)
 C23 0.038(5) 0.015(4) 0.025(5) 0.004(3) 0.011(4) -0.003(4)
 C24 0.042(5) 0.014(4) 0.024(5) 0.002(3) 0.012(4) 0.002(4)
 C25 0.057(7) 0.064(8) 0.031(6) 0.003(5) 0.021(5) -0.009(6)
 C26 0.051(7) 0.067(8) 0.040(6) -0.017(6) 0.020(5) 0.007(6)
 C27 0.075(9) 0.059(8) 0.048(8) -0.009(6) 0.017(7) -0.009(7)
 C28 0.100(12) 0.100(12) 0.031(7) -0.008(7) 0.025(7) -0.040(10)
 C29 0.032(5) 0.039(5) 0.034(5) -0.007(4) 0.007(4) -0.003(4)
 C30 0.040(6) 0.040(5) 0.037(6) 0.005(5) 0.013(5) 0.006(5)
 C31 0.082(10) 0.040(6) 0.049(7) -0.005(6) 0.015(7) 0.004(6)
 C32 0.094(12) 0.072(9) 0.049(8) 0.000(7) 0.010(8) 0.011(9)
 O1A 0.054(5) 0.053(5) 0.039(4) 0.009(4) 0.019(4) 0.001(4)
 O2A 0.046(5) 0.063(5) 0.053(5) -0.004(4) 0.017(4) 0.006(4)
 O3A 0.063(6) 0.069(6) 0.062(6) 0.004(5) 0.016(5) 0.006(5)
 O4A 0.102(12) 0.19(2) 0.172(19) -0.088(17) 0.056(12) -0.008(13)
 N1A 0.047(6) 0.053(6) 0.049(6) 0.001(5) 0.010(5) 0.012(5)
 N2A 0.050(5) 0.036(5) 0.041(5) 0.002(4) 0.014(4) -0.006(4)
 C1A 0.046(7) 0.051(7) 0.046(7) -0.002(5) 0.015(6) 0.007(5)
 C2A 0.052(7) 0.036(6) 0.043(6) -0.001(5) 0.015(5) 0.001(5)
 C3A 0.050(7) 0.059(7) 0.039(6) -0.007(5) 0.020(5) 0.008(5)
 C4A 0.054(7) 0.039(6) 0.036(6) 0.002(5) 0.019(5) 0.009(5)
 C5A 0.048(6) 0.025(5) 0.023(5) 0.007(4) 0.007(4) 0.007(4)
 C6A 0.052(7) 0.016(4) 0.035(6) 0.007(4) 0.011(5) 0.001(4)
 C7A 0.048(6) 0.017(4) 0.030(5) 0.005(4) 0.010(4) 0.004(4)
 C8A 0.047(6) 0.023(4) 0.037(6) -0.004(4) 0.016(5) 0.002(4)
 C9A 0.054(7) 0.034(5) 0.032(6) 0.003(4) 0.011(5) 0.008(5)
 C10A 0.053(7) 0.024(5) 0.034(6) 0.003(4) 0.007(5) 0.005(4)
 C11A 0.048(6) 0.020(4) 0.032(5) 0.000(4) 0.009(4) 0.007(4)
 C12A 0.054(7) 0.039(6) 0.039(6) 0.005(5) 0.009(5) 0.009(5)
 C13A 0.056(7) 0.019(4) 0.028(5) 0.005(4) 0.018(5) -0.004(4)
 C14A 0.049(6) 0.027(5) 0.022(5) 0.003(4) 0.014(4) 0.003(4)
 C15A 0.057(7) 0.034(5) 0.031(6) 0.003(4) 0.018(5) 0.009(5)
 C16A 0.042(6) 0.037(5) 0.025(5) 0.005(4) 0.006(4) -0.001(4)
 C17A 0.042(6) 0.037(6) 0.037(6) 0.005(5) 0.009(5) 0.002(5)
 C18A 0.049(6) 0.038(6) 0.035(6) 0.002(4) 0.021(5) -0.004(5)
 C19A 0.046(6) 0.024(5) 0.031(6) 0.000(4) 0.012(5) -0.004(4)
 C20A 0.061(7) 0.030(5) 0.034(6) 0.000(4) 0.023(5) 0.008(5)
 C21A 0.049(7) 0.035(5) 0.026(5) 0.002(4) 0.009(5) -0.001(5)
 C22A 0.051(6) 0.022(4) 0.027(5) 0.007(4) 0.018(5) 0.002(4)
 C23A 0.049(6) 0.017(4) 0.023(5) 0.000(3) 0.014(4) 0.001(4)
 C24A 0.045(6) 0.024(5) 0.037(6) 0.003(4) 0.017(5) 0.005(4)
 C25A 0.044(7) 0.064(8) 0.054(8) -0.006(6) 0.013(6) 0.005(6)
 C26A 0.043(6) 0.058(7) 0.055(7) 0.018(6) 0.019(6) 0.005(5)
 C27A 0.042(7) 0.082(9) 0.037(6) 0.000(6) 0.009(5) 0.001(6)
 C28A 0.049(7) 0.079(9) 0.039(7) 0.003(6) 0.017(5) 0.006(6)
 C29A 0.052(7) 0.047(6) 0.051(7) 0.000(5) 0.019(6) -0.012(5)
 C30A 0.043(7) 0.077(9) 0.049(7) 0.005(7) 0.007(6) -0.002(6)
 C31A 0.066(10) 0.083(11) 0.087(12) -0.003(9) 0.028(9) 0.015(8)
 C32A 0.16(2) 0.069(13) 0.15(2) 0.018(14) 0.07(2) 0.042(14)
 O1B 0.073(7) 0.091(8) 0.089(9) 0.012(7) 0.034(7) 0.014(6)
 O3B 0.057(5) 0.058(5) 0.040(4) 0.010(4) 0.022(4) 0.011(4)
 O4B 0.061(6) 0.089(7) 0.055(6) -0.002(5) 0.028(5) 0.014(5)
 O2B 0.073(11) 0.094(13) 0.116(14) 0.007(10) -0.004(9) 0.003(9)
 O2C 0.07(2) 0.18(3) 0.12(3) 0.07(2) 0.04(2) 0.03(2)
 N1B 0.040(5) 0.078(7) 0.022(4) 0.003(4) 0.016(4) 0.010(5)
 N2B 0.050(6) 0.045(5) 0.029(5) 0.001(4) 0.018(4) 0.010(4)
 C1B 0.035(6) 0.090(10) 0.029(6) 0.005(6) 0.015(5) 0.009(6)
 C2B 0.038(5) 0.033(5) 0.030(5) 0.001(4) 0.015(4) -0.004(4)
 C3B 0.031(5) 0.044(6) 0.040(6) 0.005(5) 0.011(4) -0.001(4)
 C4B 0.041(6) 0.031(5) 0.028(5) 0.002(4) 0.009(4) -0.004(4)
 C5B 0.043(6) 0.018(4) 0.025(5) 0.004(4) 0.012(4) -0.001(4)
 C6B 0.035(5) 0.023(4) 0.026(5) 0.007(4) 0.011(4) -0.004(4)
 C7B 0.044(6) 0.016(4) 0.028(5) 0.005(4) 0.012(4) 0.002(4)
 C8B 0.036(5) 0.032(5) 0.020(4) 0.002(4) 0.009(4) 0.001(4)
 C9B 0.044(6) 0.034(5) 0.019(5) -0.001(4) 0.009(4) -0.004(4)
 C10B 0.044(5) 0.023(4) 0.016(4) 0.002(3) 0.007(4) -0.004(4)
 C11B 0.037(5) 0.015(4) 0.024(5) 0.002(3) 0.010(4) -0.002(3)
 C12B 0.043(6) 0.042(6) 0.025(5) 0.001(4) 0.018(5) -0.001(5)
 C13B 0.044(6) 0.019(4) 0.030(5) -0.002(4) 0.017(4) -0.001(4)
 C14B 0.034(5) 0.028(5) 0.028(5) 0.000(4) 0.001(4) 0.000(4)
 C15B 0.060(7) 0.020(4) 0.027(5) 0.002(4) 0.017(5) -0.001(4)
 C16B 0.047(6) 0.022(4) 0.025(5) -0.003(4) 0.013(4) 0.002(4)
 C17B 0.041(6) 0.042(6) 0.031(5) 0.005(5) 0.015(4) 0.009(5)
 C18B 0.040(6) 0.043(6) 0.037(6) 0.005(5) 0.016(5) 0.004(4)
 C19B 0.045(6) 0.039(5) 0.027(5) 0.001(4) 0.016(4) 0.004(5)
 C20B 0.037(6) 0.035(5) 0.033(5) -0.002(4) 0.013(4) -0.001(4)
 C21B 0.038(6) 0.032(5) 0.031(5) -0.007(4) 0.007(4) -0.006(4)
 C22B 0.037(5) 0.028(4) 0.024(5) 0.000(4) 0.011(4) 0.004(4)
 C23B 0.035(5) 0.015(4) 0.036(5) 0.003(4) 0.013(4) 0.001(3)
 C24B 0.036(5) 0.022(4) 0.031(5) 0.004(4) 0.012(4) 0.000(4)
 C25B 0.034(7) 0.146(16) 0.036(7) -0.002(8) 0.013(5) -0.008(8)
 C26B 0.101(12) 0.068(9) 0.087(12) -0.016(8) 0.072(11) 0.005(8)
 C29B 0.049(7) 0.070(8) 0.040(6) -0.008(6) 0.027(5) 0.010(6)
 C30B 0.048(7) 0.071(8) 0.040(6) 0.011(6) 0.020(5) 0.014(6)
 C31B 0.062(8) 0.053(7) 0.076(10) 0.026(7) 0.044(8) 0.017(6)
 C32B 0.059(8) 0.038(6) 0.084(10) -0.005(6) 0.038(7) -0.003(5)
 C27B 0.047(10) 0.143(19) 0.099(13) 0.044(13) 0.031(9) 0.021(11)
 C28B 0.039(9) 0.145(17) 0.117(14) 0.045(12) 0.015(9) 0.022(10)
 C27C 0.12(4) 0.20(4) 0.11(3) 0.07(3) 0.05(3) 0.01(3)
 C28C 0.11(3) 0.19(4) 0.11(3) 0.07(3) 0.05(3) 0.01(3)
 P1 0.0448(15) 0.0354(13) 0.0241(12) 0.0042(10) 0.0172(11) 0.0061(11)
 F1 0.053(4) 0.034(3) 0.029(3) 0.006(2) 0.019(3) 0.004(3)
 F2 0.073(4) 0.030(3) 0.039(3) 0.006(3) 0.028(3) 0.006(3)
 F3 0.059(4) 0.057(4) 0.021(3) 0.009(3) 0.014(3) 0.016(3)
 F4 0.043(3) 0.046(3) 0.029(3) 0.003(3) 0.014(3) -0.004(3)
 F5 0.051(4) 0.044(3) 0.036(3) -0.001(3) 0.025(3) 0.005(3)
 F6 0.052(4) 0.061(4) 0.031(3) 0.005(3) 0.023(3) 0.016(3)
 P2 0.0511(16) 0.0331(12) 0.0243(13) 0.0002(10) 0.0171(12) -0.0040(11)
 F7 0.068(4) 0.049(4) 0.025(3) -0.007(3) 0.022(3) -0.015(3)
 F8 0.076(5) 0.034(3) 0.042(4) 0.001(3) 0.029(3) 0.005(3)
 F9 0.058(4) 0.045(3) 0.027(3) -0.002(3) 0.009(3) -0.004(3)
 F10 0.061(4) 0.034(3) 0.037(3) 0.001(3) 0.021(3) 0.005(3)
 F11 0.057(4) 0.051(4) 0.027(3) -0.002(3) 0.023(3) -0.009(3)
 F12 0.060(4) 0.049(4) 0.037(3) 0.008(3) 0.027(3) -0.006(3)
 P3 0.0474(17) 0.0469(16) 0.0414(17) 0.0026(13) 0.0081(13) 0.0046(13)
 F13 0.085(6) 0.050(4) 0.078(6) 0.007(4) 0.035(5) 0.019(4)
 F14 0.082(6) 0.049(4) 0.072(5) -0.003(4) -0.005(5) -0.001(4)
 F15 0.090(7) 0.134(9) 0.078(7) 0.033(6) 0.039(5) 0.053(7)
 F16 0.071(6) 0.082(6) 0.112(9) 0.032(6) -0.014(6) -0.026(5)
 F17 0.077(5) 0.057(4) 0.045(4) 0.007(3) 0.007(4) 0.008(4)
 F18 0.073(5) 0.084(6) 0.054(5) 0.020(4) 0.015(4) 0.019(4)
 P4 0.0486(16) 0.0494(15) 0.0347(14) 0.0072(13) 0.0055(12) -0.0081(13)
 F19 0.056(4) 0.073(5) 0.051(4) 0.027(4) 0.013(3) 0.002(4)
 F20 0.104(7) 0.059(5) 0.060(5) -0.016(4) 0.013(5) -0.020(5)
 F21 0.077(6) 0.078(6) 0.072(6) 0.044(5) 0.002(4) -0.011(5)
 F22 0.078(5) 0.083(5) 0.046(4) -0.005(4) 0.024(4) -0.016(4)
 F23 0.048(4) 0.128(8) 0.054(5) 0.026(5) 0.007(4) -0.028(5)
 F24 0.052(4) 0.073(5) 0.043(4) 0.010(4) 0.012(3) -0.002(3)
 P5 0.0481(17) 0.0595(18) 0.0519(18) 0.0088(15) 0.0278(14) 0.0002(15)
 F25 0.064(9) 0.161(18) 0.084(11) 0.049(10) 0.011(8) -0.009(9)
 F26 0.122(10) 0.082(9) 0.099(9) 0.017(7) 0.087(8) 0.008(7)
 F27 0.052(5) 0.088(7) 0.159(11) 0.047(7) 0.017(6) 0.008(5)
 F28 0.145(12) 0.044(7) 0.078(9) 0.023(6) 0.061(8) 0.031(8)
 F29 0.055(6) 0.056(6) 0.107(10) -0.003(6) 0.040(7) -0.019(5)
 F30 0.140(12) 0.067(9) 0.140(16) 0.032(10) 0.095(12) 0.007(8)
 P6 0.071(3) 0.101(3) 0.079(3) -0.005(2) 0.054(2) -0.013(2)
 F31 0.062(10) 0.100(15) 0.074(11) 0.018(11) 0.031(8) 0.001(10)
 F32 0.079(12) 0.085(13) 0.100(14) -0.022(11) 0.063(11) -0.034(10)
 F33 0.064(13) 0.19(3) 0.101(17) -0.022(18) 0.034(12) 0.033(16)
 F34 0.069(11) 0.133(18) 0.055(10) 0.013(10) 0.039(8) -0.005(11)
 F35 0.15(2) 0.091(13) 0.065(12) -0.008(9) 0.059(13) -0.014(13)
 F36 0.16(3) 0.20(3) 0.11(2) -0.09(2) 0.071(19) -0.04(2)
 F31A 0.090(19) 0.21(4) 0.16(3) 0.08(3) 0.06(2) 0.03(2)
 F32A 0.080(15) 0.12(2) 0.062(13) -0.030(13) 0.031(10) -0.027(14)
 F33A 0.13(2) 0.11(2) 0.101(18) 0.001(15) 0.049(17) -0.056(18)
 F34A 0.115(19) 0.11(2) 0.107(19) -0.011(16) 0.074(16) -0.015(16)
 F35A 0.067(14) 0.19(3) 0.064(13) -0.046(16) 0.031(11) -0.010(16)
 F36A 0.11(2) 0.13(2) 0.20(3) -0.07(2) 0.10(2) -0.011(18)
 O1S 0.161(15) 0.060(8) 0.157(16) -0.023(9) 0.062(12) -0.016(8)
 O2S 0.081(8) 0.090(8) 0.076(8) 0.003(6) 0.031(7) -0.013(6)
 N1S 0.099(11) 0.082(10) 0.062(8) 0.009(7) 0.042(8) 0.003(8)
 C1S 0.069(10) 0.068(9) 0.085(12) 0.013(8) 0.010(9) -0.011(8)
 O3S 0.106(13) 0.112(13) 0.109(14) -0.046(11) 0.008(10) -0.020(9)
 O4S 0.131(15) 0.210(18) 0.131(16) -0.054(14) 0.045(11) -0.009(14)
 N2S 0.046(9) 0.131(12) 0.105(12) -0.034(10) -0.007(8) 0.009(7)
 C2S 0.046(11) 0.106(15) 0.108(14) -0.033(11) 0.004(11) 0.007(11)
 O3T 0.093(18) 0.16(2) 0.13(2) -0.03(2) 0.008(18) 0.025(18)
 O4T 0.071(19) 0.15(2) 0.124(18) -0.052(17) 0.009(16) 0.000(19)
 N2T 0.073(13) 0.140(15) 0.113(14) -0.036(13) 0.009(12) 0.001(12)
 C2T 0.06(2) 0.12(2) 0.11(2) -0.035(18) 0.00(2) 0.00(2)
 F30A 0.096(16) 0.099(19) 0.116(18) 0.032(16) 0.087(14) 0.000(15)
 F28A 0.15(2) 0.065(18) 0.10(2) 0.021(19) 0.05(2) 0.012(17)
 F29A 0.12(2) 0.11(3) 0.07(2) 0.00(2) 0.061(18) 0.01(3)
 F26A 0.113(18) 0.101(18) 0.111(19) -0.007(18) 0.031(18) -0.020(17)
 F25A 0.11(2) 0.12(2) 0.08(2) 0.060(18) 0.03(2) 0.00(2)

_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
 O1 C26 1.403(15) . ?
 O1 C27 1.415(16) . ?
 O2 H2 0.8400 . ?
 O2 C28 1.449(16) . ?
 O3 C30 1.429(14) . ?
 O3 C31 1.450(15) . ?
 O4 H4 0.8400 . ?
 O4 C32 1.44(2) . ?
 N1 C1 1.358(14) . ?
 N1 C12 1.330(15) . ?
 N1 C25 1.481(15) . ?
 N2 C17 1.347(14) . ?
 N2 C18 1.370(13) . ?
 N2 C29 1.469(13) . ?
 C1 H1 0.9500 . ?
 C1 C2 1.387(15) . ?
 C2 C3 1.448(14) . ?
 C2 C11 1.403(15) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.373(14) . ?
 C4 H4A 0.9500 . ?
 C4 C5 1.416(15) . ?
 C5 C6 1.426(13) . ?
 C5 C13 1.415(13) . ?
 C6 C7 1.431(14) . ?
 C6 C11 1.441(14) . ?
 C7 C8 1.448(14) . ?
 C7 C22 1.401(14) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.345(14) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.421(15) . ?
 C10 C11 1.426(14) . ?
 C10 C12 1.389(15) . ?
 C12 H12 0.9500 . ?
 C13 C14 1.454(13) . ?
 C13 C23 1.413(14) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.350(15) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.431(15) . ?
 C16 C17 1.392(14) . ?
 C16 C24 1.402(14) . ?
 C17 H17 0.9500 . ?
 C18 H18 0.9500 . ?
 C18 C19 1.360(14) . ?
 C19 C20 1.456(14) . ?
 C19 C24 1.430(14) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.332(15) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.436(15) . ?
 C22 C23 1.450(13) . ?
 C23 C24 1.426(13) . ?
 C25 H25C 0.9900 . ?
 C25 H25D 0.9900 . ?
 C25 C26 1.519(18) . ?
 C26 H26C 0.9900 . ?
 C26 H26D 0.9900 . ?
 C27 H27E 0.9900 . ?
 C27 H27F 0.9900 . ?
 C27 C28 1.52(2) . ?
 C28 H28E 0.9900 . ?
 C28 H28F 0.9900 . ?
 C29 H29C 0.9900 . ?
 C29 H29D 0.9900 . ?
 C29 C30 1.517(15) . ?
 C30 H30C 0.9900 . ?
 C30 H30D 0.9900 . ?
 C31 H31C 0.9900 . ?
 C31 H31D 0.9900 . ?
 C31 C32 1.47(2) . ?
 C32 H32C 0.9900 . ?
 C32 H32D 0.9900 . ?
 O1A C26A 1.427(15) . ?
 O1A C27A 1.410(14) . ?
 O2A H2A 0.8400 . ?
 O2A C28A 1.410(15) . ?
 O3A C30A 1.374(19) . ?
 O3A C31A 1.410(19) . ?
 O4A H4AA 0.8400 . ?
 O4A C32A 1.51(3) . ?
 N1A C1A 1.358(16) . ?
 N1A C12A 1.348(17) . ?
 N1A C25A 1.474(17) . ?
 N2A C17A 1.338(15) . ?
 N2A C18A 1.328(15) . ?
 N2A C29A 1.478(16) . ?
 C1A H1A 0.9500 . ?
 C1A C2A 1.370(18) . ?
 C2A C3A 1.398(17) . ?
 C2A C11A 1.444(16) . ?
 C3A H3A 0.9500 . ?
 C3A C4A 1.366(17) . ?
 C4A H4AB 0.9500 . ?
 C4A C5A 1.451(16) . ?
 C5A C6A 1.412(15) . ?
 C5A C13A 1.380(16) . ?
 C6A C7A 1.431(16) . ?
 C6A C11A 1.412(16) . ?
 C7A C8A 1.438(14) . ?
 C7A C22A 1.398(16) . ?
 C8A H8A 0.9500 . ?
 C8A C9A 1.327(16) . ?
 C9A H9A 0.9500 . ?
 C9A C10A 1.466(16) . ?
 C10A C11A 1.416(15) . ?
 C10A C12A 1.368(17) . ?
 C12A H12A 0.9500 . ?
 C13A C14A 1.436(14) . ?
 C13A C23A 1.442(14) . ?
 C14A H14A 0.9500 . ?
 C14A C15A 1.336(16) . ?
 C15A H15A 0.9500 . ?
 C15A C16A 1.447(16) . ?
 C16A C17A 1.393(16) . ?
 C16A C24A 1.421(15) . ?
 C17A H17A 0.9500 . ?
 C18A H18A 0.9500 . ?
 C18A C19A 1.394(16) . ?
 C19A C20A 1.420(15) . ?
 C19A C24A 1.424(15) . ?
 C20A H20A 0.9500 . ?
 C20A C21A 1.336(16) . ?
 C21A H21A 0.9500 . ?
 C21A C22A 1.436(15) . ?
 C22A C23A 1.441(14) . ?
 C23A C24A 1.406(15) . ?
 C25A H25E 0.9900 . ?
 C25A H25F 0.9900 . ?
 C25A C26A 1.502(19) . ?
 C26A H26E 0.9900 . ?
 C26A H26F 0.9900 . ?
 C27A H27G 0.9900 . ?
 C27A H27H 0.9900 . ?
 C27A C28A 1.529(18) . ?
 C28A H28G 0.9900 . ?
 C28A H28H 0.9900 . ?
 C29A H29E 0.9900 . ?
 C29A H29F 0.9900 . ?
 C29A C30A 1.514(19) . ?
 C30A H30E 0.9900 . ?
 C30A H30F 0.9900 . ?
 C31A H31E 0.9900 . ?
 C31A H31F 0.9900 . ?
 C31A C32A 1.46(3) . ?
 C32A H32E 0.9900 . ?
 C32A H32F 0.9900 . ?
 O1B C26B 1.36(2) . ?
 O1B C27B 1.49(2) . ?
 O1B C27C 1.53(4) . ?
 O3B C30B 1.397(15) . ?
 O3B C31B 1.428(17) . ?
 O4B H4B 0.8400 . ?
 O4B C32B 1.434(17) . ?
 O2B H2B 0.8400 . ?
 O2B C28B 1.52(3) . ?
 O2C H2C 0.8400 . ?
 O2C C28C 1.52(4) . ?
 N1B C1B 1.333(15) . ?
 N1B C12B 1.348(14) . ?
 N1B C25B 1.510(16) . ?
 N2B C17B 1.343(15) . ?
 N2B C18B 1.326(14) . ?
 N2B C29B 1.519(13) . ?
 C1B H1B 0.9500 . ?
 C1B C2B 1.417(15) . ?
 C2B C3B 1.419(15) . ?
 C2B C11B 1.396(14) . ?
 C3B H3B 0.9500 . ?
 C3B C4B 1.360(15) . ?
 C4B H4BA 0.9500 . ?
 C4B C5B 1.414(15) . ?
 C5B C6B 1.428(14) . ?
 C5B C13B 1.437(14) . ?
 C6B C7B 1.414(14) . ?
 C6B C11B 1.414(14) . ?
 C7B C8B 1.442(14) . ?
 C7B C22B 1.429(14) . ?
 C8B H8B 0.9500 . ?
 C8B C9B 1.349(15) . ?
 C9B H9B 0.9500 . ?
 C9B C10B 1.432(15) . ?
 C10B C11B 1.423(13) . ?
 C10B C12B 1.376(15) . ?
 C12B H12B 0.9500 . ?
 C13B C14B 1.440(14) . ?
 C13B C23B 1.405(14) . ?
 C14B H14B 0.9500 . ?
 C14B C15B 1.344(15) . ?
 C15B H15B 0.9500 . ?
 C15B C16B 1.428(15) . ?
 C16B C17B 1.392(15) . ?
 C16B C24B 1.400(14) . ?
 C17B H17B 0.9500 . ?
 C18B H18B 0.9500 . ?
 C18B C19B 1.398(15) . ?
 C19B C20B 1.426(15) . ?
 C19B C24B 1.393(15) . ?
 C20B H20B 0.9500 . ?
 C20B C21B 1.372(15) . ?
 C21B H21B 0.9500 . ?
 C21B C22B 1.437(15) . ?
 C22B C23B 1.427(14) . ?
 C23B C24B 1.425(14) . ?
 C25B H25A 0.9900 . ?
 C25B H25B 0.9900 . ?
 C25B C26B 1.54(2) . ?
 C26B H26A 0.9900 . ?
 C26B H26B 0.9900 . ?
 C29B H29A 0.9900 . ?
 C29B H29B 0.9900 . ?
 C29B C30B 1.51(2) . ?
 C30B H30A 0.9900 . ?
 C30B H30B 0.9900 . ?
 C31B H31A 0.9900 . ?
 C31B H31B 0.9900 . ?
 C31B C32B 1.48(2) . ?
 C32B H32A 0.9900 . ?
 C32B H32B 0.9900 . ?
 C27B H27A 0.9900 . ?
 C27B H27B 0.9900 . ?
 C27B C28B 1.51(4) . ?
 C28B H28A 0.9900 . ?
 C28B H28B 0.9900 . ?
 C27C H27C 0.9900 . ?
 C27C H27D 0.9900 . ?
 C27C C28C 1.50(5) . ?
 C28C H28C 0.9900 . ?
 C28C H28D 0.9900 . ?
 P1 F1 1.607(6) . ?
 P1 F2 1.608(7) . ?
 P1 F3 1.597(6) . ?
 P1 F4 1.607(6) . ?
 P1 F5 1.607(6) . ?
 P1 F6 1.615(6) . ?
 P2 F7 1.589(7) . ?
 P2 F8 1.608(7) . ?
 P2 F9 1.599(7) . ?
 P2 F10 1.597(6) . ?
 P2 F11 1.608(6) . ?
 P2 F12 1.607(6) . ?
 P3 F13 1.588(9) . ?
 P3 F14 1.581(9) . ?
 P3 F15 1.558(10) . ?
 P3 F16 1.585(10) . ?
 P3 F17 1.598(8) . ?
 P3 F18 1.578(9) . ?
 P4 F19 1.600(7) . ?
 P4 F20 1.561(9) . ?
 P4 F21 1.586(8) . ?
 P4 F22 1.603(9) . ?
 P4 F23 1.594(9) . ?
 P4 F24 1.620(8) . ?
 P5 F25 1.543(14) . ?
 P5 F26 1.586(12) . ?
 P5 F27 1.549(10) . ?
 P5 F28 1.572(14) . ?
 P5 F29 1.584(10) . ?
 P5 F30 1.564(14) . ?
 P5 F30A 1.58(2) . ?
 P5 F28A 1.58(2) . ?
 P5 F29A 1.55(2) . ?
 P5 F26A 1.57(2) . ?
 P5 F25A 1.55(3) . ?
 P6 F31 1.636(16) . ?
 P6 F32 1.624(15) . ?
 P6 F33 1.538(18) . ?
 P6 F34 1.578(14) . ?
 P6 F35 1.636(17) . ?
 P6 F36 1.56(2) . ?
 P6 F31A 1.60(2) . ?
 P6 F32A 1.647(18) . ?
 P6 F33A 1.62(2) . ?
 P6 F34A 1.55(2) . ?
 P6 F35A 1.530(17) . ?
 P6 F36A 1.63(2) . ?
 O1S N1S 1.22(2) . ?
 O2S N1S 1.228(18) . ?
 N1S C1S 1.42(2) . ?
 C1S H1SA 0.9800 . ?
 C1S H1SB 0.9800 . ?
 C1S H1SC 0.9800 . ?
 O3S N2S 1.12(2) . ?
 O4S N2S 1.24(2) . ?
 N2S C2S 1.54(3) . ?
 C2S H2SA 0.9800 . ?
 C2S H2SB 0.9800 . ?
 C2S H2SC 0.9800 . ?
 O3T N2T 1.19(3) . ?
 O4T N2T 1.16(3) . ?
 N2T C2T 1.52(4) . ?
 C2T H2TA 0.9800 . ?
 C2T H2TB 0.9800 . ?
 C2T H2TC 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C26 O1 C27 110.5(10) . . ?
 C28 O2 H2 109.5 . . ?
 C30 O3 C31 114.6(9) . . ?
 C32 O4 H4 109.5 . . ?
 C1 N1 C25 118.7(10) . . ?
 C12 N1 C1 122.1(9) . . ?
 C12 N1 C25 119.2(9) . . ?
 C17 N2 C18 120.3(9) . . ?
 C17 N2 C29 121.4(8) . . ?
 C18 N2 C29 118.2(8) . . ?
 N1 C1 H1 120.3 . . ?
 N1 C1 C2 119.4(10) . . ?
 C2 C1 H1 120.3 . . ?
 C1 C2 C3 120.3(9) . . ?
 C1 C2 C11 119.8(9) . . ?
 C11 C2 C3 119.9(9) . . ?
 C2 C3 H3 120.7 . . ?
 C4 C3 C2 118.6(9) . . ?
 C4 C3 H3 120.7 . . ?
 C3 C4 H4A 118.3 . . ?
 C3 C4 C5 123.3(9) . . ?
 C5 C4 H4A 118.3 . . ?
 C4 C5 C6 118.5(9) . . ?
 C13 C5 C4 123.6(8) . . ?
 C13 C5 C6 117.9(9) . . ?
 C5 C6 C7 122.1(9) . . ?
 C5 C6 C11 119.2(9) . . ?
 C7 C6 C11 118.7(9) . . ?
 C6 C7 C8 118.4(9) . . ?
 C22 C7 C6 120.1(9) . . ?
 C22 C7 C8 121.5(9) . . ?
 C7 C8 H8 118.7 . . ?
 C9 C8 C7 122.6(9) . . ?
 C9 C8 H8 118.7 . . ?
 C8 C9 H9 119.8 . . ?
 C8 C9 C10 120.4(9) . . ?
 C10 C9 H9 119.8 . . ?
 C9 C10 C11 119.7(9) . . ?
 C12 C10 C9 123.3(9) . . ?
 C12 C10 C11 117.0(10) . . ?
 C2 C11 C6 120.4(9) . . ?
 C2 C11 C10 119.4(9) . . ?
 C10 C11 C6 120.2(9) . . ?
 N1 C12 C10 122.3(10) . . ?
 N1 C12 H12 118.8 . . ?
 C10 C12 H12 118.8 . . ?
 C5 C13 C14 121.4(9) . . ?
 C23 C13 C5 120.3(8) . . ?
 C23 C13 C14 118.3(8) . . ?
 C13 C14 H14 119.5 . . ?
 C15 C14 C13 121.0(9) . . ?
 C15 C14 H14 119.5 . . ?
 C14 C15 H15 119.4 . . ?
 C14 C15 C16 121.2(10) . . ?
 C16 C15 H15 119.4 . . ?
 C17 C16 C15 122.1(10) . . ?
 C17 C16 C24 118.9(9) . . ?
 C24 C16 C15 119.1(9) . . ?
 N2 C17 C16 121.6(9) . . ?
 N2 C17 H17 119.2 . . ?
 C16 C17 H17 119.2 . . ?
 N2 C18 H18 119.4 . . ?
 C19 C18 N2 121.2(9) . . ?
 C19 C18 H18 119.4 . . ?
 C18 C19 C20 121.9(9) . . ?
 C18 C19 C24 119.6(9) . . ?
 C24 C19 C20 118.5(9) . . ?
 C19 C20 H20 119.8 . . ?
 C21 C20 C19 120.4(9) . . ?
 C21 C20 H20 119.8 . . ?
 C20 C21 H21 118.4 . . ?
 C20 C21 C22 123.1(9) . . ?
 C22 C21 H21 118.4 . . ?
 C7 C22 C21 123.7(9) . . ?
 C7 C22 C23 117.7(9) . . ?
 C21 C22 C23 118.5(9) . . ?
 C13 C23 C22 121.8(9) . . ?
 C13 C23 C24 119.8(8) . . ?
 C24 C23 C22 118.4(9) . . ?
 C16 C24 C19 118.4(9) . . ?
 C16 C24 C23 120.6(9) . . ?
 C23 C24 C19 121.1(8) . . ?
 N1 C25 H25C 109.1 . . ?
 N1 C25 H25D 109.1 . . ?
 N1 C25 C26 112.3(10) . . ?
 H25C C25 H25D 107.9 . . ?
 C26 C25 H25C 109.1 . . ?
 C26 C25 H25D 109.1 . . ?
 O1 C26 C25 107.1(9) . . ?
 O1 C26 H26C 110.3 . . ?
 O1 C26 H26D 110.3 . . ?
 C25 C26 H26C 110.3 . . ?
 C25 C26 H26D 110.3 . . ?
 H26C C26 H26D 108.6 . . ?
 O1 C27 H27E 109.8 . . ?
 O1 C27 H27F 109.8 . . ?
 O1 C27 C28 109.5(12) . . ?
 H27E C27 H27F 108.2 . . ?
 C28 C27 H27E 109.8 . . ?
 C28 C27 H27F 109.8 . . ?
 O2 C28 C27 109.3(13) . . ?
 O2 C28 H28E 109.8 . . ?
 O2 C28 H28F 109.8 . . ?
 C27 C28 H28E 109.8 . . ?
 C27 C28 H28F 109.8 . . ?
 H28E C28 H28F 108.3 . . ?
 N2 C29 H29C 109.5 . . ?
 N2 C29 H29D 109.5 . . ?
 N2 C29 C30 110.7(9) . . ?
 H29C C29 H29D 108.1 . . ?
 C30 C29 H29C 109.5 . . ?
 C30 C29 H29D 109.5 . . ?
 O3 C30 C29 106.8(9) . . ?
 O3 C30 H30C 110.4 . . ?
 O3 C30 H30D 110.4 . . ?
 C29 C30 H30C 110.4 . . ?
 C29 C30 H30D 110.4 . . ?
 H30C C30 H30D 108.6 . . ?
 O3 C31 H31C 109.3 . . ?
 O3 C31 H31D 109.3 . . ?
 O3 C31 C32 111.5(11) . . ?
 H31C C31 H31D 108.0 . . ?
 C32 C31 H31C 109.3 . . ?
 C32 C31 H31D 109.3 . . ?
 O4 C32 C31 112.6(14) . . ?
 O4 C32 H32C 109.1 . . ?
 O4 C32 H32D 109.1 . . ?
 C31 C32 H32C 109.1 . . ?
 C31 C32 H32D 109.1 . . ?
 H32C C32 H32D 107.8 . . ?
 C27A O1A C26A 112.5(10) . . ?
 C28A O2A H2A 109.5 . . ?
 C30A O3A C31A 113.8(12) . . ?
 C32A O4A H4AA 109.5 . . ?
 C1A N1A C25A 118.5(11) . . ?
 C12A N1A C1A 120.3(11) . . ?
 C12A N1A C25A 120.9(11) . . ?
 C17A N2A C29A 118.8(10) . . ?
 C18A N2A C17A 121.2(10) . . ?
 C18A N2A C29A 120.0(10) . . ?
 N1A C1A H1A 119.1 . . ?
 N1A C1A C2A 121.8(12) . . ?
 C2A C1A H1A 119.1 . . ?
 C1A C2A C3A 122.3(12) . . ?
 C1A C2A C11A 118.7(11) . . ?
 C3A C2A C11A 119.0(11) . . ?
 C2A C3A H3A 119.5 . . ?
 C4A C3A C2A 121.0(11) . . ?
 C4A C3A H3A 119.5 . . ?
 C3A C4A H4AB 119.3 . . ?
 C3A C4A C5A 121.3(11) . . ?
 C5A C4A H4AB 119.3 . . ?
 C6A C5A C4A 118.7(10) . . ?
 C13A C5A C4A 120.7(10) . . ?
 C13A C5A C6A 120.6(10) . . ?
 C5A C6A C7A 121.6(10) . . ?
 C11A C6A C5A 119.4(10) . . ?
 C11A C6A C7A 119.0(10) . . ?
 C6A C7A C8A 118.2(10) . . ?
 C22A C7A C6A 118.5(9) . . ?
 C22A C7A C8A 123.3(10) . . ?
 C7A C8A H8A 118.5 . . ?
 C9A C8A C7A 123.1(10) . . ?
 C9A C8A H8A 118.5 . . ?
 C8A C9A H9A 119.9 . . ?
 C8A C9A C10A 120.2(10) . . ?
 C10A C9A H9A 119.9 . . ?
 C11A C10A C9A 117.8(10) . . ?
 C12A C10A C9A 122.8(11) . . ?
 C12A C10A C11A 119.4(11) . . ?
 C6A C11A C2A 120.6(10) . . ?
 C6A C11A C10A 121.7(10) . . ?
 C10A C11A C2A 117.7(10) . . ?
 N1A C12A C10A 122.1(11) . . ?
 N1A C12A H12A 119.0 . . ?
 C10A C12A H12A 119.0 . . ?
 C5A C13A C14A 124.2(9) . . ?
 C5A C13A C23A 119.0(9) . . ?
 C14A C13A C23A 116.8(10) . . ?
 C13A C14A H14A 117.9 . . ?
 C15A C14A C13A 124.1(10) . . ?
 C15A C14A H14A 117.9 . . ?
 C14A C15A H15A 120.2 . . ?
 C14A C15A C16A 119.6(10) . . ?
 C16A C15A H15A 120.2 . . ?
 C17A C16A C15A 122.7(10) . . ?
 C17A C16A C24A 118.7(10) . . ?
 C24A C16A C15A 118.6(10) . . ?
 N2A C17A C16A 121.6(10) . . ?
 N2A C17A H17A 119.2 . . ?
 C16A C17A H17A 119.2 . . ?
 N2A C18A H18A 119.0 . . ?
 N2A C18A C19A 121.9(10) . . ?
 C19A C18A H18A 119.0 . . ?
 C18A C19A C20A 123.4(10) . . ?
 C18A C19A C24A 118.5(10) . . ?
 C20A C19A C24A 118.1(10) . . ?
 C19A C20A H20A 119.2 . . ?
 C21A C20A C19A 121.5(10) . . ?
 C21A C20A H20A 119.2 . . ?
 C20A C21A H21A 118.6 . . ?
 C20A C21A C22A 122.7(10) . . ?
 C22A C21A H21A 118.6 . . ?
 C7A C22A C21A 123.1(10) . . ?
 C7A C22A C23A 120.0(9) . . ?
 C21A C22A C23A 116.9(9) . . ?
 C22A C23A C13A 120.3(9) . . ?
 C24A C23A C13A 119.8(9) . . ?
 C24A C23A C22A 119.9(9) . . ?
 C16A C24A C19A 118.1(10) . . ?
 C23A C24A C16A 121.1(9) . . ?
 C23A C24A C19A 120.9(10) . . ?
 N1A C25A H25E 109.6 . . ?
 N1A C25A H25F 109.6 . . ?
 N1A C25A C26A 110.4(11) . . ?
 H25E C25A H25F 108.1 . . ?
 C26A C25A H25E 109.6 . . ?
 C26A C25A H25F 109.6 . . ?
 O1A C26A C25A 111.6(11) . . ?
 O1A C26A H26E 109.3 . . ?
 O1A C26A H26F 109.3 . . ?
 C25A C26A H26E 109.3 . . ?
 C25A C26A H26F 109.3 . . ?
 H26E C26A H26F 108.0 . . ?
 O1A C27A H27G 109.9 . . ?
 O1A C27A H27H 109.9 . . ?
 O1A C27A C28A 109.0(10) . . ?
 H27G C27A H27H 108.3 . . ?
 C28A C27A H27G 109.9 . . ?
 C28A C27A H27H 109.9 . . ?
 O2A C28A C27A 112.6(12) . . ?
 O2A C28A H28G 109.1 . . ?
 O2A C28A H28H 109.1 . . ?
 C27A C28A H28G 109.1 . . ?
 C27A C28A H28H 109.1 . . ?
 H28G C28A H28H 107.8 . . ?
 N2A C29A H29E 109.1 . . ?
 N2A C29A H29F 109.1 . . ?
 N2A C29A C30A 112.3(10) . . ?
 H29E C29A H29F 107.9 . . ?
 C30A C29A H29E 109.1 . . ?
 C30A C29A H29F 109.1 . . ?
 O3A C30A C29A 110.2(11) . . ?
 O3A C30A H30E 109.6 . . ?
 O3A C30A H30F 109.6 . . ?
 C29A C30A H30E 109.6 . . ?
 C29A C30A H30F 109.6 . . ?
 H30E C30A H30F 108.1 . . ?
 O3A C31A H31E 109.0 . . ?
 O3A C31A H31F 109.0 . . ?
 O3A C31A C32A 112.8(17) . . ?
 H31E C31A H31F 107.8 . . ?
 C32A C31A H31E 109.0 . . ?
 C32A C31A H31F 109.0 . . ?
 O4A C32A H32E 109.4 . . ?
 O4A C32A H32F 109.4 . . ?
 C31A C32A O4A 111(2) . . ?
 C31A C32A H32E 109.4 . . ?
 C31A C32A H32F 109.4 . . ?
 H32E C32A H32F 108.0 . . ?
 C26B O1B C27B 113.8(15) . . ?
 C26B O1B C27C 100(2) . . ?
 C30B O3B C31B 116.2(10) . . ?
 C32B O4B H4B 109.5 . . ?
 C28B O2B H2B 109.5 . . ?
 C28C O2C H2C 109.5 . . ?
 C1B N1B C12B 120.6(9) . . ?
 C1B N1B C25B 120.1(10) . . ?
 C12B N1B C25B 119.3(9) . . ?
 C17B N2B C29B 118.5(9) . . ?
 C18B N2B C17B 122.3(9) . . ?
 C18B N2B C29B 119.1(9) . . ?
 N1B C1B H1B 119.1 . . ?
 N1B C1B C2B 121.8(10) . . ?
 C2B C1B H1B 119.1 . . ?
 C1B C2B C3B 121.9(10) . . ?
 C11B C2B C1B 118.2(10) . . ?
 C11B C2B C3B 119.9(9) . . ?
 C2B C3B H3B 120.1 . . ?
 C4B C3B C2B 119.9(10) . . ?
 C4B C3B H3B 120.1 . . ?
 C3B C4B H4BA 119.0 . . ?
 C3B C4B C5B 121.9(10) . . ?
 C5B C4B H4BA 119.0 . . ?
 C4B C5B C6B 118.8(9) . . ?
 C4B C5B C13B 122.8(9) . . ?
 C6B C5B C13B 118.3(9) . . ?
 C7B C6B C5B 121.9(9) . . ?
 C11B C6B C5B 118.9(9) . . ?
 C11B C6B C7B 119.2(9) . . ?
 C6B C7B C8B 119.1(9) . . ?
 C6B C7B C22B 119.5(9) . . ?
 C22B C7B C8B 121.4(9) . . ?
 C7B C8B H8B 119.2 . . ?
 C9B C8B C7B 121.6(9) . . ?
 C9B C8B H8B 119.2 . . ?
 C8B C9B H9B 119.8 . . ?
 C8B C9B C10B 120.5(9) . . ?
 C10B C9B H9B 119.8 . . ?
 C11B C10B C9B 118.9(9) . . ?
 C12B C10B C9B 121.8(9) . . ?
 C12B C10B C11B 119.3(9) . . ?
 C2B C11B C6B 120.6(9) . . ?
 C2B C11B C10B 118.6(9) . . ?
 C6B C11B C10B 120.8(9) . . ?
 N1B C12B C10B 121.6(10) . . ?
 N1B C12B H12B 119.2 . . ?
 C10B C12B H12B 119.2 . . ?
 C5B C13B C14B 121.5(9) . . ?
 C23B C13B C5B 119.5(9) . . ?
 C23B C13B C14B 119.0(9) . . ?
 C13B C14B H14B 119.0 . . ?
 C15B C14B C13B 121.9(10) . . ?
 C15B C14B H14B 119.0 . . ?
 C14B C15B H15B 120.2 . . ?
 C14B C15B C16B 119.5(10) . . ?
 C16B C15B H15B 120.2 . . ?
 C17B C16B C15B 121.0(9) . . ?
 C17B C16B C24B 118.7(9) . . ?
 C24B C16B C15B 120.3(9) . . ?
 N2B C17B C16B 120.4(10) . . ?
 N2B C17B H17B 119.8 . . ?
 C16B C17B H17B 119.8 . . ?
 N2B C18B H18B 119.9 . . ?
 N2B C18B C19B 120.2(10) . . ?
 C19B C18B H18B 119.9 . . ?
 C18B C19B C20B 120.1(10) . . ?
 C24B C19B C18B 119.1(10) . . ?
 C24B C19B C20B 120.7(9) . . ?
 C19B C20B H20B 120.2 . . ?
 C21B C20B C19B 119.6(10) . . ?
 C21B C20B H20B 120.2 . . ?
 C20B C21B H21B 119.4 . . ?
 C20B C21B C22B 121.2(9) . . ?
 C22B C21B H21B 119.4 . . ?
 C7B C22B C21B 122.3(9) . . ?
 C23B C22B C7B 118.5(9) . . ?
 C23B C22B C21B 119.2(9) . . ?
 C13B C23B C22B 122.2(9) . . ?
 C13B C23B C24B 119.1(9) . . ?
 C24B C23B C22B 118.6(9) . . ?
 C16B C24B C23B 120.1(9) . . ?
 C19B C24B C16B 119.3(9) . . ?
 C19B C24B C23B 120.7(9) . . ?
 N1B C25B H25A 109.5 . . ?
 N1B C25B H25B 109.5 . . ?
 N1B C25B C26B 110.9(12) . . ?
 H25A C25B H25B 108.1 . . ?
 C26B C25B H25A 109.5 . . ?
 C26B C25B H25B 109.5 . . ?
 O1B C26B C25B 116.0(13) . . ?
 O1B C26B H26A 108.3 . . ?
 O1B C26B H26B 108.3 . . ?
 C25B C26B H26A 108.3 . . ?
 C25B C26B H26B 108.3 . . ?
 H26A C26B H26B 107.4 . . ?
 N2B C29B H29A 109.6 . . ?
 N2B C29B H29B 109.6 . . ?
 H29A C29B H29B 108.1 . . ?
 C30B C29B N2B 110.5(10) . . ?
 C30B C29B H29A 109.6 . . ?
 C30B C29B H29B 109.6 . . ?
 O3B C30B C29B 109.0(10) . . ?
 O3B C30B H30A 109.9 . . ?
 O3B C30B H30B 109.9 . . ?
 C29B C30B H30A 109.9 . . ?
 C29B C30B H30B 109.9 . . ?
 H30A C30B H30B 108.3 . . ?
 O3B C31B H31A 109.6 . . ?
 O3B C31B H31B 109.6 . . ?
 O3B C31B C32B 110.1(10) . . ?
 H31A C31B H31B 108.1 . . ?
 C32B C31B H31A 109.6 . . ?
 C32B C31B H31B 109.6 . . ?
 O4B C32B C31B 109.7(10) . . ?
 O4B C32B H32A 109.7 . . ?
 O4B C32B H32B 109.7 . . ?
 C31B C32B H32A 109.7 . . ?
 C31B C32B H32B 109.7 . . ?
 H32A C32B H32B 108.2 . . ?
 O1B C27B H27A 109.8 . . ?
 O1B C27B H27B 109.8 . . ?
 O1B C27B C28B 109.2(19) . . ?
 H27A C27B H27B 108.3 . . ?
 C28B C27B H27A 109.8 . . ?
 C28B C27B H27B 109.8 . . ?
 O2B C28B H28A 108.1 . . ?
 O2B C28B H28B 108.1 . . ?
 C27B C28B O2B 116.7(18) . . ?
 C27B C28B H28A 108.1 . . ?
 C27B C28B H28B 108.1 . . ?
 H28A C28B H28B 107.3 . . ?
 O1B C27C H27C 110.9 . . ?
 O1B C27C H27D 110.9 . . ?
 H27C C27C H27D 108.9 . . ?
 C28C C27C O1B 104(3) . . ?
 C28C C27C H27C 110.9 . . ?
 C28C C27C H27D 110.9 . . ?
 O2C C28C H28C 107.4 . . ?
 O2C C28C H28D 107.4 . . ?
 C27C C28C O2C 120(4) . . ?
 C27C C28C H28C 107.4 . . ?
 C27C C28C H28D 107.4 . . ?
 H28C C28C H28D 106.9 . . ?
 F1 P1 F2 88.7(3) . . ?
 F1 P1 F4 90.3(3) . . ?
 F1 P1 F5 89.9(3) . . ?
 F1 P1 F6 89.8(3) . . ?
 F2 P1 F6 89.6(4) . . ?
 F3 P1 F1 179.3(4) . . ?
 F3 P1 F2 90.7(4) . . ?
 F3 P1 F4 90.3(4) . . ?
 F3 P1 F5 90.1(3) . . ?
 F3 P1 F6 90.3(3) . . ?
 F4 P1 F2 178.9(4) . . ?
 F4 P1 F5 89.8(3) . . ?
 F4 P1 F6 90.0(4) . . ?
 F5 P1 F2 90.6(4) . . ?
 F5 P1 F6 179.6(4) . . ?
 F7 P2 F8 90.3(4) . . ?
 F7 P2 F9 179.0(4) . . ?
 F7 P2 F10 90.2(4) . . ?
 F7 P2 F11 91.0(3) . . ?
 F7 P2 F12 89.5(3) . . ?
 F9 P2 F8 89.7(4) . . ?
 F9 P2 F11 90.0(3) . . ?
 F9 P2 F12 89.5(4) . . ?
 F10 P2 F8 179.2(4) . . ?
 F10 P2 F9 89.8(4) . . ?
 F10 P2 F11 89.8(4) . . ?
 F10 P2 F12 89.9(4) . . ?
 F11 P2 F8 89.5(4) . . ?
 F12 P2 F8 90.7(4) . . ?
 F12 P2 F11 179.4(4) . . ?
 F13 P3 F17 91.4(5) . . ?
 F14 P3 F13 86.6(5) . . ?
 F14 P3 F16 175.0(7) . . ?
 F14 P3 F17 89.4(5) . . ?
 F15 P3 F13 178.9(7) . . ?
 F15 P3 F14 92.4(7) . . ?
 F15 P3 F16 92.4(7) . . ?
 F15 P3 F17 89.1(5) . . ?
 F15 P3 F18 91.8(5) . . ?
 F16 P3 F13 88.7(6) . . ?
 F16 P3 F17 89.1(5) . . ?
 F18 P3 F13 87.7(5) . . ?
 F18 P3 F14 90.0(5) . . ?
 F18 P3 F16 91.4(6) . . ?
 F18 P3 F17 179.0(5) . . ?
 F19 P4 F22 90.8(5) . . ?
 F19 P4 F24 88.1(4) . . ?
 F20 P4 F19 88.7(5) . . ?
 F20 P4 F21 92.2(6) . . ?
 F20 P4 F22 179.0(5) . . ?
 F20 P4 F23 91.0(6) . . ?
 F20 P4 F24 90.8(5) . . ?
 F21 P4 F19 178.7(5) . . ?
 F21 P4 F22 88.4(5) . . ?
 F21 P4 F23 91.4(5) . . ?
 F21 P4 F24 90.8(5) . . ?
 F22 P4 F24 88.4(4) . . ?
 F23 P4 F19 89.6(5) . . ?
 F23 P4 F22 89.9(5) . . ?
 F23 P4 F24 177.1(6) . . ?
 F25 P5 F26 100.5(13) . . ?
 F25 P5 F27 177.3(10) . . ?
 F25 P5 F28 84.1(13) . . ?
 F25 P5 F29 88.8(9) . . ?
 F25 P5 F30 93.6(11) . . ?
 F27 P5 F26 81.3(8) . . ?
 F27 P5 F28 94.1(9) . . ?
 F27 P5 F29 89.2(6) . . ?
 F27 P5 F30 88.5(9) . . ?
 F27 P5 F30A 101.1(16) . . ?
 F27 P5 F28A 81(2) . . ?
 F27 P5 F29A 83(2) . . ?
 F27 P5 F26A 115(2) . . ?
 F27 P5 F25A 160(2) . . ?
 F28 P5 F26 175.3(9) . . ?
 F28 P5 F29 91.4(8) . . ?
 F29 P5 F26 87.6(7) . . ?
 F30 P5 F26 90.2(9) . . ?
 F30 P5 F28 90.6(10) . . ?
 F30 P5 F29 177.0(9) . . ?
 F28A P5 F30A 81(3) . . ?
 F29A P5 F30A 164(3) . . ?
 F29A P5 F28A 84(3) . . ?
 F29A P5 F26A 104(3) . . ?
 F26A P5 F30A 89(3) . . ?
 F26A P5 F28A 163(3) . . ?
 F25A P5 F30A 64(3) . . ?
 F25A P5 F28A 84(3) . . ?
 F25A P5 F29A 108(4) . . ?
 F25A P5 F26A 79(3) . . ?
 F31 P6 F35 87.2(12) . . ?
 F32 P6 F31 84.9(10) . . ?
 F32 P6 F35 83.5(9) . . ?
 F33 P6 F31 174.5(15) . . ?
 F33 P6 F32 94.2(13) . . ?
 F33 P6 F34 93.2(13) . . ?
 F33 P6 F35 87.3(16) . . ?
 F33 P6 F36 98.2(19) . . ?
 F34 P6 F31 86.9(10) . . ?
 F34 P6 F32 168.9(10) . . ?
 F34 P6 F35 88.6(11) . . ?
 F36 P6 F31 87.2(17) . . ?
 F36 P6 F32 89.7(14) . . ?
 F36 P6 F34 97.3(15) . . ?
 F36 P6 F35 171.6(16) . . ?
 F31A P6 F32A 87.4(16) . . ?
 F31A P6 F33A 170.7(19) . . ?
 F31A P6 F36A 85(2) . . ?
 F33A P6 F32A 84.0(14) . . ?
 F33A P6 F36A 90.7(18) . . ?
 F34A P6 F31A 97.6(17) . . ?
 F34A P6 F32A 173.9(14) . . ?
 F34A P6 F33A 90.8(16) . . ?
 F34A P6 F36A 94.1(15) . . ?
 F35A P6 F31A 95(2) . . ?
 F35A P6 F32A 88.3(12) . . ?
 F35A P6 F33A 88.8(19) . . ?
 F35A P6 F34A 94.8(13) . . ?
 F35A P6 F36A 171.1(15) . . ?
 F36A P6 F32A 82.8(14) . . ?
 O1S N1S O2S 121.5(17) . . ?
 O1S N1S C1S 114.0(17) . . ?
 O2S N1S C1S 124.5(16) . . ?
 N1S C1S H1SA 109.5 . . ?
 N1S C1S H1SB 109.5 . . ?
 N1S C1S H1SC 109.5 . . ?
 H1SA C1S H1SB 109.5 . . ?
 H1SA C1S H1SC 109.5 . . ?
 H1SB C1S H1SC 109.5 . . ?
 O3S N2S O4S 105(2) . . ?
 O3S N2S C2S 131(2) . . ?
 O4S N2S C2S 120.9(19) . . ?
 N2S C2S H2SA 109.5 . . ?
 N2S C2S H2SB 109.5 . . ?
 N2S C2S H2SC 109.5 . . ?
 H2SA C2S H2SB 109.5 . . ?
 H2SA C2S H2SC 109.5 . . ?
 H2SB C2S H2SC 109.5 . . ?
 O3T N2T C2T 125(3) . . ?
 O4T N2T O3T 104(4) . . ?
 O4T N2T C2T 131(3) . . ?
 N2T C2T H2TA 109.5 . . ?
 N2T C2T H2TB 109.5 . . ?
 N2T C2T H2TC 109.5 . . ?
 H2TA C2T H2TB 109.5 . . ?
 H2TA C2T H2TC 109.5 . . ?
 H2TB C2T H2TC 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 O1 C27 C28 O2 65.5(16) . . . . ?
 O3 C31 C32 O4 71.4(16) . . . . ?
 N1 C1 C2 C3 -179.6(9) . . . . ?
 N1 C1 C2 C11 -0.5(14) . . . . ?
 N1 C25 C26 O1 -79.0(13) . . . . ?
 N2 C18 C19 C20 177.5(9) . . . . ?
 N2 C18 C19 C24 -1.5(14) . . . . ?
 N2 C29 C30 O3 -64.7(11) . . . . ?
 C1 N1 C12 C10 1.5(16) . . . . ?
 C1 N1 C25 C26 79.7(13) . . . . ?
 C1 C2 C3 C4 176.8(9) . . . . ?
 C1 C2 C11 C6 -176.8(9) . . . . ?
 C1 C2 C11 C10 1.7(13) . . . . ?
 C2 C3 C4 C5 2.0(14) . . . . ?
 C3 C2 C11 C6 2.3(13) . . . . ?
 C3 C2 C11 C10 -179.2(8) . . . . ?
 C3 C4 C5 C6 -1.7(14) . . . . ?
 C3 C4 C5 C13 179.9(9) . . . . ?
 C4 C5 C6 C7 -179.3(9) . . . . ?
 C4 C5 C6 C11 1.6(12) . . . . ?
 C4 C5 C13 C14 -3.6(13) . . . . ?
 C4 C5 C13 C23 178.7(8) . . . . ?
 C5 C6 C7 C8 -179.6(8) . . . . ?
 C5 C6 C7 C22 2.3(14) . . . . ?
 C5 C6 C11 C2 -2.0(12) . . . . ?
 C5 C6 C11 C10 179.5(8) . . . . ?
 C5 C13 C14 C15 -175.8(9) . . . . ?
 C5 C13 C23 C22 -1.1(13) . . . . ?
 C5 C13 C23 C24 178.1(8) . . . . ?
 C6 C5 C13 C14 178.0(8) . . . . ?
 C6 C5 C13 C23 0.3(12) . . . . ?
 C6 C7 C8 C9 1.6(14) . . . . ?
 C6 C7 C22 C21 177.4(9) . . . . ?
 C6 C7 C22 C23 -3.0(13) . . . . ?
 C7 C6 C11 C2 178.9(8) . . . . ?
 C7 C6 C11 C10 0.4(13) . . . . ?
 C7 C8 C9 C10 -2.5(15) . . . . ?
 C7 C22 C23 C13 2.5(12) . . . . ?
 C7 C22 C23 C24 -176.8(8) . . . . ?
 C8 C7 C22 C21 -0.6(14) . . . . ?
 C8 C7 C22 C23 178.9(8) . . . . ?
 C8 C9 C10 C11 2.3(14) . . . . ?
 C8 C9 C10 C12 -176.0(10) . . . . ?
 C9 C10 C11 C2 -179.7(9) . . . . ?
 C9 C10 C11 C6 -1.3(13) . . . . ?
 C9 C10 C12 N1 178.1(10) . . . . ?
 C11 C2 C3 C4 -2.3(14) . . . . ?
 C11 C6 C7 C8 -0.5(13) . . . . ?
 C11 C6 C7 C22 -178.7(8) . . . . ?
 C11 C10 C12 N1 -0.2(15) . . . . ?
 C12 N1 C1 C2 -1.1(14) . . . . ?
 C12 N1 C25 C26 -102.9(12) . . . . ?
 C12 C10 C11 C2 -1.3(13) . . . . ?
 C12 C10 C11 C6 177.1(8) . . . . ?
 C13 C5 C6 C7 -0.8(13) . . . . ?
 C13 C5 C6 C11 -179.9(8) . . . . ?
 C13 C14 C15 C16 -2.4(15) . . . . ?
 C13 C23 C24 C16 -2.2(12) . . . . ?
 C13 C23 C24 C19 179.1(8) . . . . ?
 C14 C13 C23 C22 -178.9(8) . . . . ?
 C14 C13 C23 C24 0.3(12) . . . . ?
 C14 C15 C16 C17 179.5(10) . . . . ?
 C14 C15 C16 C24 0.5(15) . . . . ?
 C15 C16 C17 N2 179.8(9) . . . . ?
 C15 C16 C24 C19 -179.4(9) . . . . ?
 C15 C16 C24 C23 1.8(13) . . . . ?
 C17 N2 C18 C19 1.8(14) . . . . ?
 C17 N2 C29 C30 -95.3(11) . . . . ?
 C17 C16 C24 C19 1.6(13) . . . . ?
 C17 C16 C24 C23 -177.2(8) . . . . ?
 C18 N2 C17 C16 -0.4(15) . . . . ?
 C18 N2 C29 C30 82.3(11) . . . . ?
 C18 C19 C20 C21 -177.6(10) . . . . ?
 C18 C19 C24 C16 -0.2(12) . . . . ?
 C18 C19 C24 C23 178.5(8) . . . . ?
 C19 C20 C21 C22 -0.1(15) . . . . ?
 C20 C19 C24 C16 -179.2(8) . . . . ?
 C20 C19 C24 C23 -0.5(12) . . . . ?
 C20 C21 C22 C7 177.5(10) . . . . ?
 C20 C21 C22 C23 -2.1(14) . . . . ?
 C21 C22 C23 C13 -177.9(8) . . . . ?
 C21 C22 C23 C24 2.8(12) . . . . ?
 C22 C7 C8 C9 179.7(9) . . . . ?
 C22 C23 C24 C16 177.1(8) . . . . ?
 C22 C23 C24 C19 -1.6(12) . . . . ?
 C23 C13 C14 C15 2.0(14) . . . . ?
 C24 C16 C17 N2 -1.3(14) . . . . ?
 C24 C19 C20 C21 1.4(14) . . . . ?
 C25 N1 C1 C2 176.2(10) . . . . ?
 C25 N1 C12 C10 -175.8(10) . . . . ?
 C26 O1 C27 C28 169.3(11) . . . . ?
 C27 O1 C26 C25 -173.3(10) . . . . ?
 C29 N2 C17 C16 177.1(9) . . . . ?
 C29 N2 C18 C19 -175.8(9) . . . . ?
 C30 O3 C31 C32 82.2(15) . . . . ?
 C31 O3 C30 C29 163.7(10) . . . . ?
 O1A C27A C28A O2A -58.6(15) . . . . ?
 O3A C31A C32A O4A -50(3) . . . . ?
 N1A C1A C2A C3A 178.4(12) . . . . ?
 N1A C1A C2A C11A -1.6(18) . . . . ?
 N1A C25A C26A O1A -52.3(15) . . . . ?
 N2A C18A C19A C20A -179.7(10) . . . . ?
 N2A C18A C19A C24A 2.2(15) . . . . ?
 N2A C29A C30A O3A -61.2(15) . . . . ?
 C1A N1A C12A C10A -3.0(18) . . . . ?
 C1A N1A C25A C26A -67.5(15) . . . . ?
 C1A C2A C3A C4A 178.9(12) . . . . ?
 C1A C2A C11A C6A -178.6(10) . . . . ?
 C1A C2A C11A C10A 0.0(15) . . . . ?
 C2A C3A C4A C5A 0.1(18) . . . . ?
 C3A C2A C11A C6A 1.5(16) . . . . ?
 C3A C2A C11A C10A -180.0(10) . . . . ?
 C3A C4A C5A C6A 0.7(15) . . . . ?
 C3A C4A C5A C13A 179.4(10) . . . . ?
 C4A C5A C6A C7A -179.2(9) . . . . ?
 C4A C5A C6A C11A -0.4(13) . . . . ?
 C4A C5A C13A C14A 0.0(14) . . . . ?
 C4A C5A C13A C23A 177.8(9) . . . . ?
 C5A C6A C7A C8A -179.8(8) . . . . ?
 C5A C6A C7A C22A 0.2(13) . . . . ?
 C5A C6A C11A C2A -0.6(14) . . . . ?
 C5A C6A C11A C10A -179.2(9) . . . . ?
 C5A C13A C14A C15A 177.2(10) . . . . ?
 C5A C13A C23A C22A 2.8(13) . . . . ?
 C5A C13A C23A C24A -176.6(9) . . . . ?
 C6A C5A C13A C14A 178.6(9) . . . . ?
 C6A C5A C13A C23A -3.6(13) . . . . ?
 C6A C7A C8A C9A -1.3(14) . . . . ?
 C6A C7A C22A C21A 177.5(9) . . . . ?
 C6A C7A C22A C23A -0.9(13) . . . . ?
 C7A C6A C11A C2A 178.2(9) . . . . ?
 C7A C6A C11A C10A -0.3(13) . . . . ?
 C7A C8A C9A C10A 0.2(15) . . . . ?
 C7A C22A C23A C13A -0.6(13) . . . . ?
 C7A C22A C23A C24A 178.9(9) . . . . ?
 C8A C7A C22A C21A -2.4(14) . . . . ?
 C8A C7A C22A C23A 179.1(8) . . . . ?
 C8A C9A C10A C11A 0.9(15) . . . . ?
 C8A C9A C10A C12A -178.6(10) . . . . ?
 C9A C10A C11A C2A -179.3(9) . . . . ?
 C9A C10A C11A C6A -0.8(14) . . . . ?
 C9A C10A C12A N1A -179.2(10) . . . . ?
 C11A C2A C3A C4A -1.2(18) . . . . ?
 C11A C6A C7A C8A 1.4(13) . . . . ?
 C11A C6A C7A C22A -178.6(8) . . . . ?
 C11A C10A C12A N1A 1.4(16) . . . . ?
 C12A N1A C1A C2A 3.1(19) . . . . ?
 C12A N1A C25A C26A 106.4(13) . . . . ?
 C12A C10A C11A C2A 0.1(14) . . . . ?
 C12A C10A C11A C6A 178.7(10) . . . . ?
 C13A C5A C6A C7A 2.1(14) . . . . ?
 C13A C5A C6A C11A -179.1(9) . . . . ?
 C13A C14A C15A C16A 1.0(15) . . . . ?
 C13A C23A C24A C16A -2.4(14) . . . . ?
 C13A C23A C24A C19A 178.9(8) . . . . ?
 C14A C13A C23A C22A -179.2(8) . . . . ?
 C14A C13A C23A C24A 1.4(12) . . . . ?
 C14A C15A C16A C17A -178.4(10) . . . . ?
 C14A C15A C16A C24A -1.9(15) . . . . ?
 C15A C16A C17A N2A 178.4(10) . . . . ?
 C15A C16A C24A C19A -178.6(9) . . . . ?
 C15A C16A C24A C23A 2.6(15) . . . . ?
 C17A N2A C18A C19A -2.4(16) . . . . ?
 C17A N2A C29A C30A -72.8(14) . . . . ?
 C17A C16A C24A C19A -2.0(14) . . . . ?
 C17A C16A C24A C23A 179.3(9) . . . . ?
 C18A N2A C17A C16A 0.4(16) . . . . ?
 C18A N2A C29A C30A 107.0(13) . . . . ?
 C18A C19A C20A C21A -178.5(10) . . . . ?
 C18A C19A C24A C16A 0.1(14) . . . . ?
 C18A C19A C24A C23A 178.8(9) . . . . ?
 C19A C20A C21A C22A 0.1(16) . . . . ?
 C20A C19A C24A C16A -178.2(9) . . . . ?
 C20A C19A C24A C23A 0.5(14) . . . . ?
 C20A C21A C22A C7A -178.6(10) . . . . ?
 C20A C21A C22A C23A -0.1(14) . . . . ?
 C21A C22A C23A C13A -179.1(8) . . . . ?
 C21A C22A C23A C24A 0.3(13) . . . . ?
 C22A C7A C8A C9A 178.6(10) . . . . ?
 C22A C23A C24A C16A 178.2(9) . . . . ?
 C22A C23A C24A C19A -0.5(14) . . . . ?
 C23A C13A C14A C15A -0.7(14) . . . . ?
 C24A C16A C17A N2A 1.8(16) . . . . ?
 C24A C19A C20A C21A -0.3(15) . . . . ?
 C25A N1A C1A C2A 177.0(12) . . . . ?
 C25A N1A C12A C10A -176.8(11) . . . . ?
 C26A O1A C27A C28A 165.0(11) . . . . ?
 C27A O1A C26A C25A -81.7(13) . . . . ?
 C29A N2A C17A C16A -179.8(10) . . . . ?
 C29A N2A C18A C19A 177.7(10) . . . . ?
 C30A O3A C31A C32A -179.6(18) . . . . ?
 C31A O3A C30A C29A -165.5(12) . . . . ?
 O1B C27B C28B O2B -54(3) . . . . ?
 O1B C27C C28C O2C -47(8) . . . . ?
 O3B C31B C32B O4B 62.7(13) . . . . ?
 N1B C1B C2B C3B 179.2(12) . . . . ?
 N1B C1B C2B C11B 0.1(18) . . . . ?
 N1B C25B C26B O1B -63.5(17) . . . . ?
 N2B C18B C19B C20B 178.3(10) . . . . ?
 N2B C18B C19B C24B 2.2(16) . . . . ?
 N2B C29B C30B O3B -73.8(12) . . . . ?
 C1B N1B C12B C10B -0.9(17) . . . . ?
 C1B N1B C25B C26B 70.0(18) . . . . ?
 C1B C2B C3B C4B 179.1(11) . . . . ?
 C1B C2B C11B C6B -179.2(10) . . . . ?
 C1B C2B C11B C10B 0.4(13) . . . . ?
 C2B C3B C4B C5B 1.7(15) . . . . ?
 C3B C2B C11B C6B 1.7(13) . . . . ?
 C3B C2B C11B C10B -178.8(9) . . . . ?
 C3B C4B C5B C6B -1.4(14) . . . . ?
 C3B C4B C5B C13B 179.4(10) . . . . ?
 C4B C5B C6B C7B 178.9(9) . . . . ?
 C4B C5B C6B C11B 1.2(13) . . . . ?
 C4B C5B C13B C14B -1.1(14) . . . . ?
 C4B C5B C13B C23B -178.5(9) . . . . ?
 C5B C6B C7B C8B -179.4(8) . . . . ?
 C5B C6B C7B C22B 0.3(13) . . . . ?
 C5B C6B C11B C2B -1.4(13) . . . . ?
 C5B C6B C11B C10B 179.1(8) . . . . ?
 C5B C13B C14B C15B -178.4(9) . . . . ?
 C5B C13B C23B C22B -1.1(13) . . . . ?
 C5B C13B C23B C24B 177.5(8) . . . . ?
 C6B C5B C13B C14B 179.6(8) . . . . ?
 C6B C5B C13B C23B 2.2(12) . . . . ?
 C6B C7B C8B C9B 0.6(14) . . . . ?
 C6B C7B C22B C21B -176.8(9) . . . . ?
 C6B C7B C22B C23B 0.9(13) . . . . ?
 C7B C6B C11B C2B -179.1(8) . . . . ?
 C7B C6B C11B C10B 1.4(13) . . . . ?
 C7B C8B C9B C10B 1.1(15) . . . . ?
 C7B C22B C23B C13B -0.5(13) . . . . ?
 C7B C22B C23B C24B -179.1(8) . . . . ?
 C8B C7B C22B C21B 2.9(14) . . . . ?
 C8B C7B C22B C23B -179.4(8) . . . . ?
 C8B C9B C10B C11B -1.4(14) . . . . ?
 C8B C9B C10B C12B -179.7(10) . . . . ?
 C9B C10B C11B C2B -179.3(9) . . . . ?
 C9B C10B C11B C6B 0.2(13) . . . . ?
 C9B C10B C12B N1B 179.5(10) . . . . ?
 C11B C2B C3B C4B -1.8(15) . . . . ?
 C11B C6B C7B C8B -1.8(13) . . . . ?
 C11B C6B C7B C22B 177.9(8) . . . . ?
 C11B C10B C12B N1B 1.3(15) . . . . ?
 C12B N1B C1B C2B 0.2(19) . . . . ?
 C12B N1B C25B C26B -108.2(14) . . . . ?
 C12B C10B C11B C2B -1.0(13) . . . . ?
 C12B C10B C11B C6B 178.5(9) . . . . ?
 C13B C5B C6B C7B -1.9(13) . . . . ?
 C13B C5B C6B C11B -179.5(8) . . . . ?
 C13B C14B C15B C16B 2.0(14) . . . . ?
 C13B C23B C24B C16B -0.1(13) . . . . ?
 C13B C23B C24B C19B -178.7(9) . . . . ?
 C14B C13B C23B C22B -178.6(8) . . . . ?
 C14B C13B C23B C24B 0.0(13) . . . . ?
 C14B C15B C16B C17B 177.8(9) . . . . ?
 C14B C15B C16B C24B -2.0(14) . . . . ?
 C15B C16B C17B N2B -178.3(9) . . . . ?
 C15B C16B C24B C19B 179.7(9) . . . . ?
 C15B C16B C24B C23B 1.0(13) . . . . ?
 C17B N2B C18B C19B -0.8(16) . . . . ?
 C17B N2B C29B C30B -110.3(11) . . . . ?
 C17B C16B C24B C19B -0.1(14) . . . . ?
 C17B C16B C24B C23B -178.8(9) . . . . ?
 C18B N2B C17B C16B -1.1(16) . . . . ?
 C18B N2B C29B C30B 65.9(14) . . . . ?
 C18B C19B C20B C21B -176.3(10) . . . . ?
 C18B C19B C24B C16B -1.7(14) . . . . ?
 C18B C19B C24B C23B 177.0(9) . . . . ?
 C19B C20B C21B C22B -1.2(15) . . . . ?
 C20B C19B C24B C16B -177.8(9) . . . . ?
 C20B C19B C24B C23B 0.9(14) . . . . ?
 C20B C21B C22B C7B 179.7(10) . . . . ?
 C20B C21B C22B C23B 2.0(14) . . . . ?
 C21B C22B C23B C13B 177.3(9) . . . . ?
 C21B C22B C23B C24B -1.3(13) . . . . ?
 C22B C7B C8B C9B -179.1(9) . . . . ?
 C22B C23B C24B C16B 178.6(8) . . . . ?
 C22B C23B C24B C19B -0.1(13) . . . . ?
 C23B C13B C14B C15B -1.0(14) . . . . ?
 C24B C16B C17B N2B 1.5(15) . . . . ?
 C24B C19B C20B C21B -0.3(15) . . . . ?
 C25B N1B C1B C2B -178.0(14) . . . . ?
 C25B N1B C12B C10B 177.3(12) . . . . ?
 C26B O1B C27B C28B 166.2(19) . . . . ?
 C26B O1B C27C C28C -168(4) . . . . ?
 C29B N2B C17B C16B 175.0(10) . . . . ?
 C29B N2B C18B C19B -176.9(10) . . . . ?
 C30B O3B C31B C32B -172.7(10) . . . . ?
 C31B O3B C30B C29B 161.5(10) . . . . ?
 C27B O1B C26B C25B -78(2) . . . . ?
 C27B O1B C27C C28C 80(5) . . . . ?
 C27C O1B C26B C25B -159(3) . . . . ?
 C27C O1B C27B C28B -99(3) . . . . ?

loop_
  _refln_index_h
  _refln_index_k
  _refln_index_l
  _refln_F_squared_meas
  _refln_F_squared_sigma
  _refln_scale_group_code
 2 0 0 1317.81 40.2179 -2
 2 0 0 1317.81 40.2179 1
 2 0 0 1369.76 40.2945 -2
 2 0 0 1369.76 40.2945 1
 -4 0 0 76.9462 2.62906 -2
 -4 0 0 76.9462 2.62906 1
 -4 0 0 73.1059 2.3961 -2
 -4 0 0 73.1059 2.3961 1
 4 0 0 83.015 2.43609 -2
 4 0 0 83.015 2.43609 1
 4 0 0 67.0163 2.58556 -2
 4 0 0 67.0163 2.58556 1
 -6 0 0 3960.36 117.906 -2
 -6 0 0 3960.36 117.906 1
 6 0 0 4219.79 125.553 -2
 6 0 0 4219.79 125.553 1
 -8 0 0 135.767 4.82559 -2
 -8 0 0 135.767 4.82559 1
 8 0 0 137.095 4.39267 -2
 8 0 0 137.095 4.39267 1
 -10 0 0 83.1803 3.53251 -2
 -10 0 0 83.1803 3.53251 1
 10 0 0 87.6473 3.01603 -2
 10 0 0 87.6473 3.01603 1
 -12 0 0 269.675 9.10788 -2
 -12 0 0 269.675 9.10788 1
 12 0 0 287.121 8.96796 -2
 12 0 0 287.121 8.96796 1
 -14 0 0 984.293 30.4617 -2
 -14 0 0 984.293 30.4617 1
 14 0 0 1039.21 31.308 -2
 14 0 0 1039.21 31.308 1
 -16 0 0 794.792 25.1119 -2
 -16 0 0 794.792 25.1119 1
 16 0 0 868.143 26.3402 -2
 16 0 0 868.143 26.3402 1
 -18 0 0 319.662 11.3274 -2
 -18 0 0 319.662 11.3274 1
 -20 0 0 131.176 6.00707 -2
 -20 0 0 131.176 6.00707 1
 22 0 0 83.8706 3.35645 -2
 22 0 0 83.8706 3.35645 1
 22 0 0 77.0535 2.93911 -2
 22 0 0 77.0535 2.93911 1
 24 0 0 18.2627 1.44888 -2
 24 0 0 18.2627 1.44888 1
 24 0 0 19.9747 1.80335 -2
 24 0 0 19.9747 1.80335 1
 26 0 0 49.0228 2.271 -2
 26 0 0 49.0228 2.271 1
 26 0 0 45.927 2.63536 -2
 26 0 0 45.927 2.63536 1
 28 0 0 1.01629 1.16697 -2
 28 0 0 1.01629 1.16697 1
 28 0 0 0.3513 1.55598 -2
 28 0 0 0.3513 1.55598 1
 30 0 0 4.43569 1.68837 -2
 30 0 0 4.43569 1.68837 1
 30 0 0 4.26531 1.23869 -2
 30 0 0 4.26531 1.23869 1
 32 0 0 1.82639 1.12254 -2
 32 0 0 1.82639 1.12254 1
 32 0 0 2.99023 1.64252 -2
 32 0 0 2.99023 1.64252 1
 34 0 0 0.37153 0.97302 -2
 34 0 0 0.37153 0.97302 1
 34 0 0 0.31084 1.49966 -2
 34 0 0 0.31084 1.49966 1
 36 0 0 1.8464 1.42695 -2
 36 0 0 1.8464 1.42695 1
 36 0 0 2.60346 0.87398 -2
 36 0 0 2.60346 0.87398 1
 38 0 0 10.8619 1.40982 -2
 38 0 0 10.8619 1.40982 1
 -1 -1 0 31.6541 1.32431 -2
 -1 1 0 31.6541 1.32431 1
 -1 -1 0 31.6403 1.07263 -2
 -1 1 0 31.6403 1.07263 1
 -1 1 0 30.5704 1.22021 -2
 -1 -1 0 30.5704 1.22021 1
 1 -1 0 32.7278 1.15049 -2
 1 1 0 32.7278 1.15049 1
 1 1 0 31.8178 1.32986 -2
 1 -1 0 31.8178 1.32986 1
 1 -1 0 31.0869 1.23164 -2
 1 1 0 31.0869 1.23164 1
 -3 -1 0 17.1519 0.75601 -2
 -3 1 0 17.1519 0.75601 1
 -3 -1 0 15.5083 1.0184 -2
 -3 1 0 15.5083 1.0184 1
 -3 1 0 16.2334 1.09022 -2
 -3 -1 0 16.2334 1.09022 1
 -3 -1 0 17.0481 0.65372 -2
 -3 1 0 17.0481 0.65372 1
 -3 1 0 17.2976 0.86589 -2
 -3 -1 0 17.2976 0.86589 1
 3 -1 0 14.8281 1.0242 -2
 3 1 0 14.8281 1.0242 1
 3 -1 0 16.7294 0.82671 -2
 3 1 0 16.7294 0.82671 1
 -5 1 0 2.41628 1.10548 -2
 -5 -1 0 2.41628 1.10548 1
 -5 -1 0 3.69456 0.44125 -2
 -5 1 0 3.69456 0.44125 1
 -5 -1 0 4.60108 0.80804 -2
 -5 1 0 4.60108 0.80804 1
 5 1 0 4.44447 0.43664 -2
 5 -1 0 4.44447 0.43664 1
 5 -1 0 4.11499 0.6941 -2
 5 1 0 4.11499 0.6941 1
 5 1 0 3.41598 0.62803 -2
 5 -1 0 3.41598 0.62803 1
 -7 -1 0 15.7336 1.28978 -2
 -7 1 0 15.7336 1.28978 1
 -7 1 0 15.5391 1.59275 -2
 -7 -1 0 15.5391 1.59275 1
 7 1 0 17.0191 0.83734 -2
 7 -1 0 17.0191 0.83734 1
 7 -1 0 16.5757 1.0602 -2
 7 1 0 16.5757 1.0602 1
 7 1 0 12.2351 1.09635 -2
 7 -1 0 12.2351 1.09635 1
 -9 -1 0 9.20147 1.33291 -2
 -9 1 0 9.20147 1.33291 1
 -9 1 0 10.2379 1.62967 -2
 -9 -1 0 10.2379 1.62967 1
 9 1 0 10.3733 0.78861 -2
 9 -1 0 10.3733 0.78861 1
 9 -1 0 11.0193 1.00564 -2
 9 1 0 11.0193 1.00564 1
 -11 -1 0 16.4394 1.66548 -2
 -11 1 0 16.4394 1.66548 1
 -11 1 0 18.1708 1.92387 -2
 -11 -1 0 18.1708 1.92387 1
 11 1 0 14.0539 0.95033 -2
 11 -1 0 14.0539 0.95033 1
 11 -1 0 14.6506 1.14706 -2
 11 1 0 14.6506 1.14706 1
 -13 1 0 31.161 2.43304 -2
 -13 -1 0 31.161 2.43304 1
 -13 -1 0 34.0835 2.25029 -2
 -13 1 0 34.0835 2.25029 1
 13 1 0 32.6265 1.50789 -2
 13 -1 0 32.6265 1.50789 1
 13 -1 0 31.7743 1.69248 -2
 13 1 0 31.7743 1.69248 1
 -15 -1 0 100.776 4.40375 -2
 -15 1 0 100.776 4.40375 1
 -15 1 0 97.384 4.55951 -2
 -15 -1 0 97.384 4.55951 1
 15 1 0 110.824 3.81406 -2
 15 -1 0 110.824 3.81406 1
 15 -1 0 106.935 3.95746 -2
 15 1 0 106.935 3.95746 1
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 -18 -2 33 4.34424 0.97617 1
 16 2 -33 0.48974 0.47109 1
 16 -2 -33 0.83117 1.00296 1
 -16 -2 33 0.47241 0.81694 1
 14 2 -33 0.40002 0.50255 1
 -14 -2 33 0.9219 0.87747 1
 12 2 -33 1.61875 0.57104 1
 -12 -2 33 0.14216 0.81519 1
 10 2 -33 2.90077 0.59595 1
 -10 -2 33 3.16349 0.8875 1
 8 2 -33 0.50986 0.51148 1
 -8 -2 33 0.56178 0.78438 1
 6 2 -33 0.71902 0.5209 1
 17 3 -33 1.54658 0.50212 1
 17 -3 -33 0.68443 0.89821 1
 -17 -3 33 -1.1391 0.70964 1
 15 3 -33 0.1223 0.44553 1
 15 -3 -33 0.45097 0.91008 1
 -15 -3 33 0.09287 0.77903 1
 13 3 -33 -0.3583 0.45558 1
 -13 -3 33 0.78081 0.8197 1
 11 3 -33 1.31493 0.52074 1
 -11 -3 33 0.95323 0.81508 1
 16 0 -34 3.77352 1.19583 -2
 -12 0 34 3.77352 1.19583 1
 -17 -1 34 0.28694 0.72579 1
 13 1 -34 3.19073 0.99975 -2
 -15 -1 34 3.19073 0.99975 1
 15 1 -34 3.40738 1.17913 -2
 -13 -1 34 3.40738 1.17913 1

_shelx_estimated_absorpt_T_max    0.917
_shelx_estimated_absorpt_T_min    0.465
_shelx_res_file
;
TITL n2650 in Cc #9
CELL 1.54178 35.4484 10.5194 29.0669 90 109.864 90
ZERR 4 0.0013 0.0004 0.001 0 0.002 0
LATT -7
SYMM +X,-Y,0.5+Z
 
SFAC C H F N O P
UNIT 392 384 144 32 64 24
EQIV $1 0.5+X,-0.5+Y,+Z
SADI P6 F36 P6 F31A P6 F32A P6 F32 P6 F35A P6 F33 P6 F35 P6 F33A P6 F34A P6 =
 F31 P6 F36A P6 F34
SADI O1B C27C O1B C27B O2C C28C O2B C28B
SADI C28B C27B C28C C27C
SADI O1B C28B O1B C28C
SADI O2B C27B O2C C27C
SADI N2S C2S N2T C2T
SADI O4T N2T O4S N2S O3S N2S O3T N2T
SADI C2T O3T O4S C2S O3S C2S O4T C2T
SADI O3T O4T O4S O3S
SADI P5 F30 P5 F28A P5 F28 P5 F29A P5 F29 P5 F26A P5 F26 P5 F30A P5 F27 P5 =
 F25 P5 F25A P5 F25
FLAT N2S O3S O4S C2S
FLAT N2T O3T C2T O4T
DELU F33A F36 F33 F36A F35 F31A F35A F31 F34 F32 F32A F34A
DELU 0.005 0.01 N2S O3S C2S O4S N2T C2T O3T O4T
DELU 0.005 0.01 C27C C27B C28B C28C O2B O2C
DELU 0.005 0.01 F28A F28 F29A F29 F26A F26 F30A F30 F25 F25A
SIMU F33A F36 F33 F36A F35 F31A F35A F31 F34 F32 F32A F34A
SIMU 0.01 0.02 1.7 N2S O3S C2S O4S N2T C2T O3T O4T
SIMU 0.01 0.02 1.7 C27C C27B C28B C28C O2B O2C
SIMU 0.01 0.02 1.7 F28A F28 F29A F29 F26A F26 F30A F30 F25 F25A
 
L.S. 10
PLAN  20
SIZE 0.04 0.059 0.409
TEMP -173.16
FREE F30A F25A
FREE C28C H32e_$1
REM Best SHELXD solution FINAL CC 82.58
REM Fragments: 39 35 16 16 7 7 7 7 7 4 4 1 1
REM reset to Cc #9
fmap 2
ACTA
BOND $H
CONF
WPDB -2
REM <HKL>Y:/Amy/n2650/twin5.hkl</HKL>
 
WGHT    0.127400    5.045700
BASF   0.37689
FVAR       0.09246   0.53548   0.72689   0.78285   0.72851
O1    5    0.510129    0.170090    0.216563    11.00000    0.05453    0.04670 =
         0.04762   -0.00711    0.01376   -0.00408
O2    5    0.566631    0.284054    0.177945    11.00000    0.09121    0.05982 =
         0.04075   -0.00667    0.02487   -0.01685
AFIX  87
H2    2    0.573398    0.211480    0.171526    11.00000   -1.50000
AFIX   0
O3    5    0.207721   -0.022943   -0.286930    11.00000    0.05335    0.04331 =
         0.05600    0.00533    0.02687    0.00842
O4    5    0.128027    0.092404   -0.342982    11.00000    0.06948    0.08307 =
         0.06959   -0.02131    0.00941    0.02030
AFIX  87
H4    2    0.118177    0.047064   -0.367999    11.00000   -1.50000
AFIX   0
N1    4    0.438187    0.008222    0.161519    11.00000    0.05060    0.04043 =
         0.02444    0.00235    0.01950   -0.00024
N2    4    0.274013   -0.180967   -0.235015    11.00000    0.03896    0.03470 =
         0.02779    0.00073    0.01213    0.00312
C1    1    0.459935   -0.005584    0.131338    11.00000    0.04030    0.02819 =
         0.03642    0.00050    0.01253    0.00197
AFIX  43
H1    2    0.488377   -0.000665    0.143991    11.00000   -1.20000
AFIX   0
C2    1    0.440216   -0.026938    0.081858    11.00000    0.04148    0.02445 =
         0.02835    0.00016    0.01466    0.00065
C3    1    0.462839   -0.042784    0.049089    11.00000    0.03009    0.03921 =
         0.03087    0.00409    0.01264    0.00227
AFIX  43
H3    2    0.491215   -0.034547    0.060754    11.00000   -1.20000
AFIX   0
C4    1    0.442409   -0.069965    0.000801    11.00000    0.04295    0.02707 =
         0.03009   -0.00512    0.02183    0.00067
AFIX  43
H4A   2    0.457425   -0.082967   -0.020352    11.00000   -1.20000
AFIX   0
C5    1    0.400088   -0.079598   -0.019064    11.00000    0.04188    0.01366 =
         0.02852    0.00838    0.01684    0.00702
C6    1    0.377499   -0.063612    0.012813    11.00000    0.04163    0.02288 =
         0.02904    0.00628    0.01693    0.00482
C7    1    0.334684   -0.073228   -0.004147    11.00000    0.03601    0.02672 =
         0.02914    0.00281    0.01566    0.00168
C8    1    0.314162   -0.054787    0.030754    11.00000    0.03225    0.02834 =
         0.03302    0.00251    0.01590   -0.00045
AFIX  43
H8    2    0.285803   -0.063286    0.019862    11.00000   -1.20000
AFIX   0
C9    1    0.333682   -0.026102    0.077978    11.00000    0.04277    0.03885 =
         0.02480   -0.00184    0.01704    0.00212
AFIX  43
H9    2    0.318940   -0.011434    0.099329    11.00000   -1.20000
AFIX   0
C10   1    0.376224   -0.017591    0.096146    11.00000    0.05444    0.01618 =
         0.03217    0.00178    0.02469   -0.00018
C11   1    0.398220   -0.034963    0.063644    11.00000    0.04213    0.01634 =
         0.02475    0.00775    0.01590    0.00473
C12   1    0.398317    0.003994    0.145050    11.00000    0.05207    0.03836 =
         0.02826    0.00430    0.02488    0.00281
AFIX  43
H12   2    0.384463    0.016167    0.167528    11.00000   -1.20000
AFIX   0
C13   1    0.378875   -0.107389   -0.068786    11.00000    0.03099    0.02740 =
         0.02418    0.00311    0.01411    0.00157
C14   1    0.399503   -0.121084   -0.104033    11.00000    0.03568    0.03088 =
         0.03288   -0.00446    0.01523    0.00208
AFIX  43
H14   2    0.427955   -0.116881   -0.093154    11.00000   -1.20000
AFIX   0
C15   1    0.378861   -0.139676   -0.151973    11.00000    0.04099    0.03764 =
         0.02960   -0.00013    0.01761    0.00034
AFIX  43
H15   2    0.392975   -0.145068   -0.174451    11.00000   -1.20000
AFIX   0
C16   1    0.336113   -0.151401   -0.169525    11.00000    0.04074    0.02519 =
         0.02870   -0.00177    0.01056    0.00138
C17   1    0.314251   -0.169574   -0.218845    11.00000    0.04124    0.03559 =
         0.02576   -0.00148    0.01574   -0.00583
AFIX  43
H17   2    0.328054   -0.174055   -0.241673    11.00000   -1.20000
AFIX   0
C18   1    0.253438   -0.175659   -0.202791    11.00000    0.03420    0.02731 =
         0.03562   -0.00156    0.01047   -0.00472
AFIX  43
H18   2    0.225142   -0.186303   -0.214574    11.00000   -1.20000
AFIX   0
C19   1    0.272777   -0.155436   -0.154255    11.00000    0.03944    0.02001 =
         0.03397    0.00648    0.01643   -0.00192
C20   1    0.251233   -0.144423   -0.119792    11.00000    0.03152    0.03916 =
         0.03734    0.00395    0.01734    0.00019
AFIX  43
H20   2    0.222927   -0.154655   -0.130921    11.00000   -1.20000
AFIX   0
C21   1    0.270978   -0.120081   -0.072741    11.00000    0.03958    0.02285 =
         0.04340   -0.00770    0.02196    0.00155
AFIX  43
H21   2    0.256086   -0.113342   -0.051154    11.00000   -1.20000
AFIX   0
C22   1    0.313701   -0.103551   -0.053116    11.00000    0.03966    0.01676 =
         0.03621   -0.00018    0.02173    0.00264
C23   1    0.336624   -0.118084   -0.085684    11.00000    0.03759    0.01468 =
         0.02477    0.00398    0.01149   -0.00297
C24   1    0.315480   -0.142340   -0.136180    11.00000    0.04210    0.01373 =
         0.02377    0.00248    0.01178    0.00200
C25   1    0.459763    0.022785    0.214675    11.00000    0.05653    0.06356 =
         0.03115    0.00252    0.02128   -0.00923
AFIX  23
H25C  2    0.482736   -0.036815    0.224883    11.00000   -1.20000
H25D  2    0.441512   -0.000033    0.232678    11.00000   -1.20000
AFIX   0
C26   1    0.475039    0.157312    0.228256    11.00000    0.05110    0.06723 =
         0.03997   -0.01699    0.02014    0.00734
AFIX  23
H26C  2    0.454659    0.219774    0.209679    11.00000   -1.20000
H26D  2    0.480875    0.172139    0.263635    11.00000   -1.20000
AFIX   0
C27   1    0.528770    0.288334    0.233330    11.00000    0.07537    0.05920 =
         0.04843   -0.00862    0.01652   -0.00900
AFIX  23
H27E  2    0.530903    0.301548    0.267847    11.00000   -1.20000
H27F  2    0.512387    0.358103    0.213525    11.00000   -1.20000
AFIX   0
C28   1    0.570302    0.289857    0.229095    11.00000    0.10036    0.09970 =
         0.03070   -0.00797    0.02507   -0.03973
AFIX  23
H28E  2    0.584583    0.368536    0.244011    11.00000   -1.20000
H28F  2    0.586001    0.216203    0.246794    11.00000   -1.20000
AFIX   0
C29   1    0.250919   -0.194169   -0.287342    11.00000    0.03172    0.03857 =
         0.03367   -0.00659    0.00674   -0.00262
AFIX  23
H29C  2    0.228056   -0.252504   -0.291653    11.00000   -1.20000
H29D  2    0.268191   -0.231411   -0.304392    11.00000   -1.20000
AFIX   0
C30   1    0.235357   -0.065940   -0.309706    11.00000    0.04042    0.04001 =
         0.03692    0.00511    0.01284    0.00613
AFIX  23
H30C  2    0.257773   -0.004875   -0.303678    11.00000   -1.20000
H30D  2    0.221742   -0.074249   -0.345467    11.00000   -1.20000
AFIX   0
C31   1    0.198183    0.111339   -0.293247    11.00000    0.08152    0.04028 =
         0.04881   -0.00450    0.01531    0.00404
AFIX  23
H31C  2    0.222708    0.159754   -0.290945    11.00000   -1.20000
H31D  2    0.188751    0.140685   -0.266657    11.00000   -1.20000
AFIX   0
C32   1    0.167009    0.136966   -0.340802    11.00000    0.09351    0.07215 =
         0.04871   -0.00038    0.01027    0.01070
AFIX  23
H32C  2    0.165660    0.229658   -0.347049    11.00000   -1.20000
H32D  2    0.174551    0.095114   -0.366930    11.00000   -1.20000
AFIX   0
 
O1A   5    0.585485    0.039216    0.065008    11.00000    0.05375    0.05329 =
         0.03866    0.00881    0.01887    0.00102
O2A   5    0.544979    0.049943    0.134091    11.00000    0.04588    0.06307 =
         0.05294   -0.00400    0.01729    0.00568
AFIX  87
H2A   2    0.547677    0.112420    0.152938    11.00000   -1.50000
AFIX   0
O3A   5    0.154051    0.419292   -0.111363    11.00000    0.06274    0.06867 =
         0.06182    0.00432    0.01623    0.00580
O4A   5    0.145871    0.618314   -0.051705    11.00000    0.10220    0.18904 =
         0.17233   -0.08798    0.05584   -0.00814
AFIX  87
H4AA  2    0.142708    0.687308   -0.038925    11.00000   -1.50000
AFIX   0
N1A   4    0.543805    0.259500    0.021374    11.00000    0.04688    0.05329 =
         0.04896    0.00076    0.00968    0.01153
N2A   4    0.209778    0.209364   -0.090904    11.00000    0.04995    0.03638 =
         0.04079    0.00171    0.01400   -0.00583
C1A   1    0.521608    0.227569   -0.025271    11.00000    0.04620    0.05133 =
         0.04629   -0.00193    0.01539    0.00725
AFIX  43
H1A   2    0.534916    0.206504   -0.047632    11.00000   -1.20000
AFIX   0
C2A   1    0.480553    0.224934   -0.040923    11.00000    0.05234    0.03572 =
         0.04291   -0.00077    0.01508    0.00120
C3A   1    0.457333    0.195314   -0.089137    11.00000    0.05047    0.05910 =
         0.03883   -0.00721    0.01972    0.00812
AFIX  43
H3A   2    0.470192    0.177678   -0.112268    11.00000   -1.20000
AFIX   0
C4A   1    0.416432    0.191343   -0.103499    11.00000    0.05361    0.03901 =
         0.03590    0.00208    0.01858    0.00851
AFIX  43
H4AB  2    0.401354    0.170836   -0.136469    11.00000   -1.20000
AFIX   0
C5A   1    0.395561    0.217830   -0.069390    11.00000    0.04810    0.02484 =
         0.02310    0.00652    0.00684    0.00667
C6A   1    0.418376    0.249620   -0.020644    11.00000    0.05228    0.01593 =
         0.03522    0.00721    0.01069    0.00078
C7A   1    0.399774    0.275315    0.015021    11.00000    0.04842    0.01689 =
         0.03034    0.00547    0.01035    0.00425
C8A   1    0.425081    0.307359    0.063869    11.00000    0.04670    0.02283 =
         0.03729   -0.00379    0.01587    0.00221
AFIX  43
H8A   2    0.412793    0.326258    0.087460    11.00000   -1.20000
AFIX   0
C9A   1    0.464796    0.311768    0.077539    11.00000    0.05411    0.03420 =
         0.03249    0.00287    0.01111    0.00831
AFIX  43
H9A   2    0.480212    0.333203    0.110297    11.00000   -1.20000
AFIX   0
C10A  1    0.484929    0.283650    0.042222    11.00000    0.05250    0.02362 =
         0.03447    0.00293    0.00740    0.00542
C11A  1    0.460614    0.253942   -0.006342    11.00000    0.04845    0.02012 =
         0.03179   -0.00037    0.00890    0.00650
C12A  1    0.525759    0.284037    0.054430    11.00000    0.05356    0.03884 =
         0.03939    0.00476    0.00868    0.00910
AFIX  43
H12A  2    0.541901    0.302173    0.087240    11.00000   -1.20000
AFIX   0
C13A  1    0.354215    0.214627   -0.084507    11.00000    0.05607    0.01851 =
         0.02819    0.00527    0.01822   -0.00378
C14A  1    0.328773    0.185933   -0.133517    11.00000    0.04928    0.02728 =
         0.02151    0.00346    0.01432    0.00286
AFIX  43
H14A  2    0.341111    0.171821   -0.157419    11.00000   -1.20000
AFIX   0
C15A  1    0.288844    0.177823   -0.147635    11.00000    0.05704    0.03429 =
         0.03056    0.00264    0.01802    0.00906
AFIX  43
H15A  2    0.273647    0.157204   -0.180554    11.00000   -1.20000
AFIX   0
C16A  1    0.268880    0.200632   -0.112486    11.00000    0.04187    0.03735 =
         0.02523    0.00461    0.00623   -0.00102
C17A  1    0.227474    0.190825   -0.124349    11.00000    0.04246    0.03728 =
         0.03652    0.00539    0.00943    0.00245
AFIX  43
H17A  2    0.211404    0.170480   -0.156974    11.00000   -1.20000
AFIX   0
C18A  1    0.231061    0.238674   -0.044947    11.00000    0.04874    0.03823 =
         0.03518    0.00211    0.02136   -0.00436
AFIX  43
H18A  2    0.217454    0.254458   -0.022443    11.00000   -1.20000
AFIX   0
C19A  1    0.272795    0.246960   -0.028753    11.00000    0.04596    0.02397 =
         0.03144   -0.00036    0.01217   -0.00422
C20A  1    0.296484    0.277380    0.020146    11.00000    0.06106    0.03024 =
         0.03442    0.00019    0.02298    0.00816
AFIX  43
H20A  2    0.283676    0.291153    0.043606    11.00000   -1.20000
AFIX   0
C21A  1    0.336362    0.287073    0.033912    11.00000    0.04897    0.03521 =
         0.02551    0.00205    0.00925   -0.00131
AFIX  43
H21A  2    0.351014    0.307431    0.067030    11.00000   -1.20000
AFIX   0
C22A  1    0.357998    0.268000    0.000730    11.00000    0.05051    0.02232 =
         0.02714    0.00725    0.01753    0.00234
C23A  1    0.334669    0.237011   -0.049116    11.00000    0.04857    0.01695 =
         0.02339   -0.00028    0.01393    0.00092
C24A  1    0.292714    0.227439   -0.063238    11.00000    0.04505    0.02354 =
         0.03745    0.00257    0.01743    0.00453
C25A  1    0.587873    0.254047    0.036102    11.00000    0.04371    0.06381 =
         0.05394   -0.00630    0.01256    0.00452
AFIX  23
H25E  2    0.600014    0.291568    0.069093    11.00000   -1.20000
H25F  2    0.596831    0.304434    0.012946    11.00000   -1.20000
AFIX   0
C26A  1    0.601674    0.118917    0.036614    11.00000    0.04306    0.05777 =
         0.05494    0.01750    0.01932    0.00546
AFIX  23
H26E  2    0.593295    0.086427    0.002656    11.00000   -1.20000
H26F  2    0.631330    0.116065    0.050309    11.00000   -1.20000
AFIX   0
C27A  1    0.607292    0.046994    0.115529    11.00000    0.04214    0.08190 =
         0.03681   -0.00008    0.00870    0.00075
AFIX  23
H27G  2    0.613379    0.136977    0.125179    11.00000   -1.20000
H27H  2    0.632971    0.000501    0.123100    11.00000   -1.20000
AFIX   0
C28A  1    0.582297   -0.011159    0.143931    11.00000    0.04898    0.07912 =
         0.03908    0.00306    0.01726    0.00643
AFIX  23
H28G  2    0.577678   -0.102258    0.135307    11.00000   -1.20000
H28H  2    0.597550   -0.005551    0.179404    11.00000   -1.20000
AFIX   0
C29A  1    0.165707    0.197036   -0.105901    11.00000    0.05238    0.04668 =
         0.05083    0.00005    0.01864   -0.01175
AFIX  23
H29E  2    0.157904    0.191911   -0.076325    11.00000   -1.20000
H29F  2    0.157291    0.117030   -0.124505    11.00000   -1.20000
AFIX   0
C30A  1    0.144027    0.307541   -0.137134    11.00000    0.04283    0.07668 =
         0.04913    0.00538    0.00748   -0.00193
AFIX  23
H30E  2    0.151410    0.312604   -0.167013    11.00000   -1.20000
H30F  2    0.114694    0.294022   -0.147247    11.00000   -1.20000
AFIX   0
C31A  1    0.128394    0.521547   -0.132800    11.00000    0.06574    0.08271 =
         0.08685   -0.00311    0.02758    0.01508
AFIX  23
H31E  2    0.100634    0.498992   -0.135379    11.00000   -1.20000
H31F  2    0.128747    0.535469   -0.166336    11.00000   -1.20000
AFIX   0
C32A  1    0.139778    0.639426   -0.104983    11.00000    0.16433    0.06863 =
         0.15172    0.01781    0.06581    0.04249
AFIX  23
H32E  2    0.118530    0.703882   -0.118473    11.00000   -1.20000
H32F  2    0.164883    0.672433   -0.108299    11.00000   -1.20000
AFIX   0
 
O1B   5    0.505128    0.333604   -0.155097    11.00000    0.07258    0.09092 =
         0.08920    0.01238    0.03437    0.01359
O3B   5    0.196245    0.468686    0.089342    11.00000    0.05675    0.05793 =
         0.04035    0.01050    0.02177    0.01051
O4B   5    0.168240    0.359919   -0.005001    11.00000    0.06133    0.08864 =
         0.05525   -0.00173    0.02802    0.01378
AFIX  87
H4B   2    0.149449    0.392215   -0.028085    11.00000   -1.50000
AFIX   0
PART 1
O2B   5    0.552724    0.474063   -0.065608    31.00000    0.07313    0.09368 =
         0.11609    0.00737   -0.00421    0.00295
AFIX  87
H2B   2    0.560468    0.436575   -0.038479    31.00000   -1.50000
AFIX   0
PART 0
PART 2
O2C   5    0.580993    0.286340   -0.081308   -31.00000    0.06988    0.17790 =
         0.11709    0.06999    0.04123    0.02546
AFIX  87
H2C   2    0.565485    0.344988   -0.079475   -31.00000   -1.50000
AFIX   0
PART 0
N1B   4    0.431347    0.497040   -0.174603    11.00000    0.03974    0.07769 =
         0.02158    0.00282    0.01567    0.00954
N2B   4    0.266579    0.624436    0.088334    11.00000    0.05003    0.04535 =
         0.02920    0.00091    0.01789    0.00950
C1B   1    0.451860    0.522258   -0.127827    11.00000    0.03529    0.09000 =
         0.02894    0.00534    0.01546    0.00916
AFIX  43
H1B   2    0.480287    0.527108   -0.117460    11.00000   -1.20000
AFIX   0
C2B   1    0.432410    0.542033   -0.093137    11.00000    0.03821    0.03271 =
         0.03006    0.00115    0.01477   -0.00445
C3B   1    0.454168    0.567369   -0.043179    11.00000    0.03128    0.04405 =
         0.04042    0.00467    0.01117   -0.00097
AFIX  43
H3B   2    0.482644    0.570260   -0.031998    11.00000   -1.20000
AFIX   0
C4B   1    0.434171    0.587513   -0.011327    11.00000    0.04070    0.03149 =
         0.02752    0.00226    0.00901   -0.00385
AFIX  43
H4BA  2    0.449053    0.606649    0.021838    11.00000   -1.20000
AFIX   0
C5B   1    0.391868    0.580792   -0.026153    11.00000    0.04310    0.01836 =
         0.02510    0.00400    0.01160   -0.00051
C6B   1    0.369583    0.554871   -0.076270    11.00000    0.03513    0.02333 =
         0.02631    0.00745    0.01101   -0.00384
C7B   1    0.327289    0.544587   -0.093530    11.00000    0.04450    0.01578 =
         0.02840    0.00545    0.01201    0.00236
C8B   1    0.306677    0.517024   -0.144526    11.00000    0.03587    0.03204 =
         0.01961    0.00189    0.00877    0.00062
AFIX  43
H8B   2    0.278249    0.510856   -0.156246    11.00000   -1.20000
AFIX   0
C9B   1    0.326769    0.499773   -0.176017    11.00000    0.04366    0.03380 =
         0.01943   -0.00144    0.00878   -0.00368
AFIX  43
H9B   2    0.312359    0.483133   -0.209534    11.00000   -1.20000
AFIX   0
C10B  1    0.369658    0.506375   -0.159261    11.00000    0.04420    0.02276 =
         0.01643    0.00163    0.00684   -0.00424
C11B  1    0.390611    0.534338   -0.109137    11.00000    0.03744    0.01477 =
         0.02424    0.00221    0.00985   -0.00242
C12B  1    0.390978    0.489853   -0.190510    11.00000    0.04337    0.04230 =
         0.02538    0.00106    0.01781   -0.00108
AFIX  43
H12B  2    0.376917    0.472976   -0.224100    11.00000   -1.20000
AFIX   0
C13B  1    0.370168    0.600461    0.006966    11.00000    0.04391    0.01902 =
         0.03003   -0.00218    0.01665   -0.00115
C14B  1    0.390611    0.626313    0.058066    11.00000    0.03419    0.02839 =
         0.02839   -0.00024    0.00147    0.00019
AFIX  43
H14B  2    0.419040    0.632483    0.069853    11.00000   -1.20000
AFIX   0
C15B  1    0.370659    0.641970    0.089573    11.00000    0.06010    0.02024 =
         0.02682    0.00235    0.01707   -0.00065
AFIX  43
H15B  2    0.384815    0.661618    0.122899    11.00000   -1.20000
AFIX   0
C16B  1    0.328033    0.628863    0.072603    11.00000    0.04724    0.02168 =
         0.02453   -0.00265    0.01313    0.00198
C17B  1    0.306566    0.640153    0.104578    11.00000    0.04122    0.04195 =
         0.03055    0.00461    0.01474    0.00943
AFIX  43
H17B  2    0.320271    0.659081    0.138081    11.00000   -1.20000
AFIX   0
C18B  1    0.245865    0.599849    0.041824    11.00000    0.04006    0.04259 =
         0.03693    0.00531    0.01589    0.00391
AFIX  43
H18B  2    0.217642    0.588272    0.031779    11.00000   -1.20000
AFIX   0
C19B  1    0.265462    0.590925    0.007539    11.00000    0.04523    0.03906 =
         0.02734    0.00127    0.01558    0.00420
C20B  1    0.243308    0.560992   -0.042172    11.00000    0.03715    0.03543 =
         0.03278   -0.00203    0.01273   -0.00064
AFIX  43
H20B  2    0.214982    0.551910   -0.052571    11.00000   -1.20000
AFIX   0
C21B  1    0.263169    0.545393   -0.074887    11.00000    0.03826    0.03231 =
         0.03149   -0.00709    0.00672   -0.00552
AFIX  43
H21B  2    0.248397    0.523882   -0.107850    11.00000   -1.20000
AFIX   0
C22B  1    0.305911    0.560994   -0.060212    11.00000    0.03704    0.02815 =
         0.02356    0.00016    0.01134    0.00414
C23B  1    0.328170    0.589281   -0.010305    11.00000    0.03476    0.01458 =
         0.03593    0.00280    0.01342    0.00133
C24B  1    0.307012    0.603865    0.023200    11.00000    0.03602    0.02195 =
         0.03132    0.00385    0.01213    0.00038
C25B  1    0.453279    0.472241   -0.210091    11.00000    0.03448    0.14638 =
         0.03556   -0.00189    0.01344   -0.00780
AFIX  23
H25A  2    0.472845    0.541323   -0.207585    11.00000   -1.20000
H25B  2    0.433862    0.471797   -0.243906    11.00000   -1.20000
AFIX   0
C26B  1    0.475455    0.343617   -0.199217    11.00000    0.10057    0.06828 =
         0.08669   -0.01570    0.07246    0.00456
AFIX  23
H26A  2    0.455486    0.275980   -0.201472    11.00000   -1.20000
H26B  2    0.487163    0.327162   -0.225094    11.00000   -1.20000
AFIX   0
C29B  1    0.244862    0.626854    0.125267    11.00000    0.04897    0.06966 =
         0.04038   -0.00805    0.02699    0.00994
AFIX  23
H29A  2    0.263451    0.656272    0.157303    11.00000   -1.20000
H29B  2    0.222152    0.687336    0.114287    11.00000   -1.20000
AFIX   0
C30B  1    0.229367    0.495950    0.130786    11.00000    0.04758    0.07082 =
         0.03978    0.01109    0.02023    0.01420
AFIX  23
H30A  2    0.250662    0.431914    0.134472    11.00000   -1.20000
H30B  2    0.221506    0.493016    0.160355    11.00000   -1.20000
AFIX   0
C31B  1    0.185371    0.337736    0.081150    11.00000    0.06221    0.05340 =
         0.07553    0.02555    0.04429    0.01699
AFIX  23
H31A  2    0.175747    0.306491    0.107334    11.00000   -1.20000
H31B  2    0.209157    0.287015    0.082133    11.00000   -1.20000
AFIX   0
C32B  1    0.153539    0.321698    0.033175    11.00000    0.05898    0.03750 =
         0.08398   -0.00549    0.03848   -0.00338
AFIX  23
H32A  2    0.145027    0.231586    0.028557    11.00000   -1.20000
H32B  2    0.129971    0.373991    0.031844    11.00000   -1.20000
AFIX   0
PART 1
C27B  1    0.543204    0.396421   -0.153177    31.00000    0.04714    0.14335 =
         0.09929    0.04423    0.03082    0.02099
AFIX  23
H27A  2    0.537464    0.481817   -0.168266    31.00000   -1.20000
H27B  2    0.556680    0.345576   -0.171729    31.00000   -1.20000
AFIX   0
C28B  1    0.570241    0.408134   -0.100442    31.00000    0.03883    0.14510 =
         0.11715    0.04487    0.01493    0.02242
AFIX  23
H28A  2    0.594671    0.454912   -0.099715    31.00000   -1.20000
H28B  2    0.578698    0.321583   -0.087729    31.00000   -1.20000
AFIX   0
PART 0
PART 2
C27C  1    0.528836    0.223466   -0.165905   -31.00000    0.11516    0.19582 =
         0.10820    0.06842    0.04515    0.00967
AFIX  23
H27C  2    0.510848    0.152161   -0.181631   -31.00000   -1.20000
H27D  2    0.543618    0.250965   -0.187593   -31.00000   -1.20000
AFIX   0
C28C  1    0.557295    0.185325   -0.116584   -31.00000    0.10912    0.19084 =
         0.11189    0.06616    0.04547    0.01021
AFIX  23
H28C  2    0.576847    0.125155   -0.122007   -31.00000   -1.20000
H28D  2    0.541673    0.137390   -0.099862   -31.00000   -1.20000
AFIX   0
 
PART 0
P1    6    0.353438    0.333847    0.182226    11.00000    0.04479    0.03540 =
         0.02407    0.00415    0.01719    0.00610
F1    3    0.321492    0.374981    0.130373    11.00000    0.05339    0.03428 =
         0.02866    0.00553    0.01881    0.00366
F2    3    0.332444    0.196316    0.175377    11.00000    0.07326    0.02985 =
         0.03876    0.00642    0.02774    0.00561
F3    3    0.384939    0.291446    0.233742    11.00000    0.05887    0.05747 =
         0.02144    0.00878    0.01428    0.01571
F4    3    0.374087    0.471706    0.187997    11.00000    0.04298    0.04616 =
         0.02899    0.00293    0.01426   -0.00438
F5    3    0.323690    0.385231    0.209248    11.00000    0.05115    0.04377 =
         0.03644   -0.00111    0.02540    0.00495
F6    3    0.383170    0.282877    0.154768    11.00000    0.05166    0.06054 =
         0.03114    0.00523    0.02261    0.01566
 
P2    6    0.346698    0.165908   -0.269292    11.00000    0.05108    0.03309 =
         0.02430    0.00017    0.01708   -0.00396
F7    3    0.316606    0.121025   -0.320935    11.00000    0.06756    0.04873 =
         0.02476   -0.00696    0.02182   -0.01464
F8    3    0.368121    0.028940   -0.261059    11.00000    0.07622    0.03388 =
         0.04182    0.00055    0.02896    0.00508
F9    3    0.377480    0.211973   -0.217797    11.00000    0.05819    0.04495 =
         0.02702   -0.00170    0.00936   -0.00358
F10   3    0.325382    0.301764   -0.276685    11.00000    0.06103    0.03382 =
         0.03733    0.00090    0.02136    0.00546
F11   3    0.316619    0.115857   -0.242506    11.00000    0.05740    0.05135 =
         0.02683   -0.00228    0.02308   -0.00902
F12   3    0.376960    0.217019   -0.295617    11.00000    0.05950    0.04859 =
         0.03744    0.00779    0.02749   -0.00564
P3    6    0.504291    0.652461    0.163601    11.00000    0.04737    0.04694 =
         0.04144    0.00257    0.00808    0.00459
F13   3    0.469960    0.729007    0.175177    11.00000    0.08510    0.04997 =
         0.07799    0.00716    0.03544    0.01910
F14   3    0.474291    0.536045    0.150654    11.00000    0.08238    0.04850 =
         0.07181   -0.00257   -0.00504   -0.00050
F15   3    0.537333    0.575655    0.151491    11.00000    0.08961    0.13425 =
         0.07830    0.03264    0.03857    0.05288
F16   3    0.532045    0.774312    0.179047    11.00000    0.07142    0.08152 =
         0.11170    0.03206   -0.01397   -0.02613
F17   3    0.522170    0.602681    0.218727    11.00000    0.07670    0.05726 =
         0.04516    0.00668    0.00689    0.00817
F18   3    0.485891    0.701702    0.109253    11.00000    0.07323    0.08367 =
         0.05424    0.01968    0.01547    0.01870
P4    6    0.192545    0.496502   -0.241592    11.00000    0.04861    0.04944 =
         0.03473    0.00724    0.00550   -0.00812
F19   3    0.174406    0.608700   -0.279874    11.00000    0.05572    0.07290 =
         0.05052    0.02690    0.01330    0.00185
F20   3    0.185048    0.403326   -0.285597    11.00000    0.10351    0.05911 =
         0.06001   -0.01611    0.01314   -0.02036
F21   3    0.211422    0.387208   -0.203021    11.00000    0.07725    0.07779 =
         0.07209    0.04352    0.00241   -0.01052
F22   3    0.200741    0.593696   -0.196788    11.00000    0.07801    0.08302 =
         0.04630   -0.00451    0.02449   -0.01596
F23   3    0.148879    0.468894   -0.239704    11.00000    0.04825    0.12758 =
         0.05446    0.02568    0.00659   -0.02798
F24   3    0.236394    0.532153   -0.243669    11.00000    0.05158    0.07314 =
         0.04286    0.01013    0.01209   -0.00247
P5    6    0.191661   -0.064845    0.024122    11.00000    0.04807    0.05945 =
         0.05193    0.00877    0.02781    0.00021
PART 1
F25   3    0.150387   -0.025868   -0.012398    51.00000    0.06397    0.16066 =
         0.08430    0.04946    0.01091   -0.00850
F26   3    0.208471   -0.146950   -0.010408    51.00000    0.12225    0.08247 =
         0.09870    0.01662    0.08693    0.00800
PART 0
F27   3    0.232084   -0.105959    0.062518    11.00000    0.05155    0.08769 =
         0.15913    0.04662    0.01732    0.00762
PART 1
F28   3    0.177847    0.011890    0.062014    51.00000    0.14461    0.04414 =
         0.07809    0.02350    0.06140    0.03095
F29   3    0.171830   -0.191100    0.035027    51.00000    0.05481    0.05581 =
         0.10662   -0.00332    0.04002   -0.01892
F30   3    0.213243    0.055659    0.013576    51.00000    0.14000    0.06718 =
         0.14026    0.03244    0.09526    0.00734
 
PART 0
P6    6    0.520490   -0.152532   -0.109741    11.00000    0.07130    0.10132 =
         0.07918   -0.00489    0.05352   -0.01314
PART 1
F31   3    0.477316   -0.090473   -0.142165    21.00000    0.06177    0.10026 =
         0.07380    0.01756    0.03146    0.00062
F32   3    0.536019   -0.097683   -0.152412    21.00000    0.07858    0.08468 =
         0.10021   -0.02159    0.06329   -0.03371
F33   3    0.560020   -0.221759   -0.082609    21.00000    0.06387    0.19353 =
         0.10119   -0.02201    0.03359    0.03322
F34   3    0.497981   -0.213684   -0.076745    21.00000    0.06866    0.13302 =
         0.05476    0.01323    0.03931   -0.00509
F35   3    0.507871   -0.276777   -0.145601    21.00000    0.15123    0.09102 =
         0.06539   -0.00841    0.05877   -0.01444
F36   3    0.530599   -0.022667   -0.082651    21.00000    0.15755    0.20148 =
         0.11227   -0.08607    0.07098   -0.03988
PART 0
PART 2
F31A  3    0.521449   -0.014165   -0.131915   -21.00000    0.08967    0.21241 =
         0.15751    0.08190    0.06160    0.03084
F32A  3    0.565927   -0.123550   -0.071336   -21.00000    0.07975    0.12232 =
         0.06213   -0.02991    0.03149   -0.02697
F33A  3    0.525060   -0.284343   -0.079252   -21.00000    0.12959    0.11035 =
         0.10110    0.00128    0.04924   -0.05621
F34A  3    0.476881   -0.187733   -0.141432   -21.00000    0.11498    0.10601 =
         0.10722   -0.01136    0.07364   -0.01494
F35A  3    0.539740   -0.218183   -0.143207   -21.00000    0.06674    0.18676 =
         0.06360   -0.04581    0.03091   -0.01017
F36A  3    0.507068   -0.077540   -0.068574   -21.00000    0.11103    0.13461 =
         0.19582   -0.06894    0.09842   -0.01109
 
PART 0
O1S   5    0.562323    0.535662    0.051896    11.00000    0.16135    0.05961 =
         0.15655   -0.02266    0.06244   -0.01592
O2S   5    0.605508    0.651935    0.103818    11.00000    0.08053    0.08965 =
         0.07579    0.00273    0.03079   -0.01332
N1S   4    0.574806    0.639813    0.068155    11.00000    0.09856    0.08233 =
         0.06236    0.00851    0.04208    0.00288
C1S   1    0.551012    0.742308    0.042222    11.00000    0.06895    0.06809 =
         0.08538    0.01271    0.01016   -0.01112
AFIX 137
H1SA  2    0.540617    0.722167    0.007232    11.00000   -1.50000
H1SB  2    0.567417    0.819484    0.047423    11.00000   -1.50000
H1SC  2    0.528554    0.756121    0.054087    11.00000   -1.50000
AFIX   0
 
PART 1
O3S   5    0.165095   -0.015775   -0.199609    41.00000    0.10620    0.11247 =
         0.10911   -0.04647    0.00760   -0.01991
O4S   5    0.117968   -0.056147   -0.187597    41.00000    0.13146    0.20951 =
         0.13050   -0.05429    0.04544   -0.00890
N2S   4    0.139305   -0.083770   -0.212054    41.00000    0.04596    0.13150 =
         0.10515   -0.03415   -0.00671    0.00906
C2S   1    0.122486   -0.161472   -0.259521    41.00000    0.04610    0.10581 =
         0.10774   -0.03337    0.00428    0.00704
AFIX 137
H2SA  2    0.099138   -0.117629   -0.282149    41.00000   -1.50000
H2SB  2    0.114446   -0.245861   -0.251945    41.00000   -1.50000
H2SC  2    0.143164   -0.170409   -0.274696    41.00000   -1.50000
AFIX   0
 
PART 0
PART 2
O3T   5    0.101048   -0.023554   -0.229239   -41.00000    0.09280    0.15702 =
         0.12903   -0.03292    0.00836    0.02493
O4T   5    0.151712   -0.048638   -0.182903   -41.00000    0.07096    0.14617 =
         0.12413   -0.05193    0.00877   -0.00033
N2T   4    0.131943   -0.078490   -0.222180   -41.00000    0.07279    0.13979 =
         0.11337   -0.03634    0.00930    0.00054
C2T   1    0.139981   -0.171292   -0.257987   -41.00000    0.06233    0.12256 =
         0.11235   -0.03456    0.00120   -0.00467
AFIX 137
H2TA  2    0.114469   -0.197446   -0.282374   -41.00000   -1.50000
H2TB  2    0.153976   -0.246205   -0.240185   -41.00000   -1.50000
H2TC  2    0.156672   -0.129947   -0.274444   -41.00000   -1.50000
AFIX   0
 
F30A  3    0.204865   -0.036331   -0.021640   -51.00000    0.09608    0.09924 =
         0.11568    0.03187    0.08670   -0.00004
F28A  3    0.211133    0.070632    0.039555   -51.00000    0.14533    0.06532 =
         0.10034    0.02061    0.05398    0.01186
F29A  3    0.178757   -0.050758    0.069736   -51.00000    0.11645    0.11382 =
         0.06537    0.00338    0.06108    0.01337
F26A  3    0.165284   -0.177183   -0.005179   -51.00000    0.11315    0.10112 =
         0.11087   -0.00699    0.03109   -0.02008
F25A  3    0.160920    0.008979   -0.018341   -51.00000    0.10618    0.11765 =
         0.08153    0.05963    0.02801   -0.00480
HKLF 5
 
REM  n2650 in Cc #9
REM R1 =  0.0700 for   20691 Fo > 4sig(Fo)  and  0.0836 for all   24977 data
REM   1654 parameters refined using    454 restraints
 
END  
     
WGHT      0.1274      5.0638 

REM Highest difference peak  0.553,  deepest hole -0.519,  1-sigma level  0.095
Q1    1   0.3766  0.1402 -0.2601  11.00000  0.05    0.55
Q2    1   0.3255  0.3207  0.1778  11.00000  0.05    0.55
Q3    1   0.5795  0.5116 -0.1113  11.00000  0.05    0.54
Q4    1   0.4952  0.2284 -0.2009  11.00000  0.05    0.53
Q5    1   0.5693  0.2655 -0.1960  11.00000  0.05    0.49
Q6    1   0.3819  0.3645  0.1911  11.00000  0.05    0.48
Q7    1   0.2991 -0.1410 -0.1472  11.00000  0.05    0.44
Q8    1   0.3572 -0.1176 -0.0762  11.00000  0.05    0.41
Q9    1   0.5379  0.1871 -0.2009  11.00000  0.05    0.40
Q10   1   0.1535  0.1159 -0.2973  11.00000  0.05    0.38
Q11   1   0.1062  0.5867 -0.0697  11.00000  0.05    0.38
Q12   1   0.4781  0.4922 -0.1183  11.00000  0.05    0.38
Q13   1   0.4666  0.6442  0.1493  11.00000  0.05    0.38
Q14   1   0.4143  0.1894 -0.1986  11.00000  0.05    0.37
Q15   1   0.3817 -0.0224  0.0868  11.00000  0.05    0.37
Q16   1   0.3523  0.5004 -0.1653  11.00000  0.05    0.37
Q17   1   0.3016  0.2345 -0.0640  11.00000  0.05    0.37
Q18   1   0.3793  0.2038 -0.0813  11.00000  0.05    0.36
Q19   1   0.3804  0.6574  0.0956  11.00000  0.05    0.35
Q20   1   0.1870  0.0203  0.0094  11.00000  0.05    0.35

REM The information below was added by Olex2.
REM
REM R1 = 0.0700 for 20691 Fo > 4sig(Fo) and 0.0836 for all 26001 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.55, deepest hole -0.52
REM Mean Shift 0, Max Shift 0.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0836
REM R1_gt = 0.0700
REM wR_ref = 0.1959
REM GOOF = 1.035
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 26001
REM Reflections_gt = 20691
REM Parameters = n/a
REM Hole = 0.55
REM Peak = -0.52
REM Flack = n/a

;
_shelxl_version_number            2012-9


_vrf_PLAT234_n2650
;
PROBLEM: Large Hirshfeld Difference O1B    --  C27C    ..       0.36 Ang. 
RESPONSE: There is a high degree of disorder in this structure.  Some atoms
were modeled with large displacement parameters instead of splitting them.
;
_vrf_PLAT411_n2650
;
PROBLEM: Short Inter H...H Contact  H31E   ..  H28C    ..       1.69 Ang. 
RESPONSE: This short interaction involves a disordered component of the
structure and should be considered with caution.
;
_vrf_PLAT417_n2650
;
PROBLEM: Short Inter D-H..H-D       H2     ..  H2A     ..       1.37 Ang. 
RESPONSE: Hydrogen atoms on oxygen atoms were allowed to rotate freely about
the O-C bond.  This close contact should be considered with care.
;