#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/96/1519634.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1519634
loop_
_publ_author_name
'Yoshioka, Shota'
'Inokuma, Yasuhide'
'Hoshino, Manabu'
'Sato, Takashi'
'Fujita, Makoto'
_publ_section_title
;
 Absolute structure determination of compounds with axial and planar
 chirality using the crystalline sponge method
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              3765
_journal_paper_doi               10.1039/C5SC01681A
_journal_volume                  6
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_sum            'C63.2 H72.55 I6 N13.06 Zn3'
_chemical_formula_weight         1972.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-11 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.649(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.1081(9)
_cell_length_b                   14.6516(2)
_cell_length_c                   31.3279(8)
_cell_measurement_reflns_used    25448
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.2670
_cell_measurement_theta_min      2.5480
_cell_volume                     15782.8(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2906
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            200092
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.721
_diffrn_reflns_theta_min         2.570
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.822
_exptl_absorpt_correction_T_max  0.405
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             7610
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Flack x determined using 8213 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2285
_refine_ls_number_reflns         32925
_refine_ls_number_restraints     1450
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1007P)²+13.5463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                22648
_reflns_number_total             32925
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc01681a2.cif
_cod_data_source_block           M-form
_cod_depositor_comments
'Adding full bibliography for 1519634--1519639.cif.'
_cod_original_formula_sum        'C63.20 H72.55 I6 N13.06 Zn3'
_cod_database_code               1519634
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.097
_shelx_estimated_absorpt_t_max   0.338
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Zn1A Zn 0.33034(11) 0.8624(3) 0.48105(17) 0.0709(10) Uani 0.750(9) 1 d D . P A
1
I11A I 0.26940(7) 0.76837(17) 0.45798(8) 0.0876(8) Uani 0.750(9) 1 d D . P A 1
I12A I 0.37603(9) 0.8507(2) 0.55404(9) 0.1009(9) Uani 0.750(9) 1 d D . P A 1
Zn1B Zn 0.3268(7) 0.8601(15) 0.4696(8) 0.171(12) Uani 0.250(9) 1 d D U P A 2
I11B I 0.2654(6) 0.7799(8) 0.4517(7) 0.315(15) Uani 0.250(9) 1 d D U P A 2
I12B I 0.3673(8) 0.8265(11) 0.5441(7) 0.262(11) Uani 0.250(9) 1 d D U P A 2
Zn2A Zn 0.6222(3) 1.1091(6) 0.3222(3) 0.0638(17) Uani 0.518(16) 1 d . . P B 1
I21A I 0.64634(17) 1.1207(4) 0.2493(2) 0.1073(17) Uani 0.518(16) 1 d . . P B 1
I22A I 0.59660(17) 1.2369(3) 0.3583(2) 0.1109(17) Uani 0.518(16) 1 d . . P B 1
Zn2B Zn 0.6236(4) 1.1080(9) 0.3089(4) 0.087(3) Uani 0.482(16) 1 d . . P B 2
I21B I 0.6475(2) 1.0984(9) 0.2431(3) 0.180(4) Uani 0.482(16) 1 d . . P B 2
I22B I 0.6099(5) 1.2474(6) 0.3462(5) 0.237(6) Uani 0.482(16) 1 d . . P B 2
Zn3A Zn 0.9199(2) 1.1324(5) 0.6575(2) 0.0699(14) Uani 0.70(2) 1 d . . P C 1
I31A I 0.97556(13) 1.1534(4) 0.61970(14) 0.0927(10) Uani 0.70(2) 1 d . . P C 1
I32A I 0.88321(9) 1.2463(3) 0.69303(16) 0.0864(11) Uani 0.70(2) 1 d . . P C 1
Zn3B Zn 0.9081(6) 1.1226(11) 0.6570(6) 0.085(4) Uani 0.30(2) 1 d . . P C 2
I31B I 0.9681(7) 1.1751(17) 0.6283(7) 0.149(6) Uani 0.30(2) 1 d . . P C 2
I32B I 0.8699(11) 1.2334(11) 0.6951(5) 0.160(7) Uani 0.30(2) 1 d . . P C 2
Zn4A Zn 0.8321(2) 0.6383(5) 0.9782(2) 0.0686(14) Uani 0.71(2) 1 d . . P D 1
I41A I 0.77129(11) 0.7350(2) 0.95695(11) 0.0803(9) Uani 0.71(2) 1 d . . P D 1
I42A I 0.88119(12) 0.6613(3) 1.04887(15) 0.0988(11) Uani 0.71(2) 1 d . . P D 1
Zn4B Zn 0.8225(8) 0.6475(15) 0.9702(10) 0.117(8) Uani 0.29(2) 1 d . . P D 2
I41B I 0.7591(7) 0.7231(11) 0.9414(11) 0.148(7) Uani 0.29(2) 1 d . . P D 2
I42B I 0.8704(9) 0.6791(12) 1.0383(8) 0.161(6) Uani 0.29(2) 1 d . . P D 2
Zn5 Zn 0.91816(6) -0.12870(16) 1.15807(7) 0.0734(5) Uani 1 1 d . . . . .
I51A I 0.9785(3) -0.1632(7) 1.1218(4) 0.0773(16) Uani 0.42(3) 1 d . . P E 1
I52A I 0.8875(2) -0.2434(5) 1.2005(3) 0.072(2) Uani 0.42(3) 1 d . . P E 1
I51B I 0.9738(3) -0.1449(7) 1.1247(3) 0.0972(16) Uani 0.58(3) 1 d . . P E 2
I52B I 0.8789(4) -0.2398(5) 1.1931(3) 0.121(2) Uani 0.58(3) 1 d . . P E 2
Zn6A Zn 0.6259(3) -0.1151(10) 0.8164(4) 0.059(2) Uani 0.48(3) 1 d . . P F 1
I61A I 0.6478(5) -0.1007(10) 0.7473(4) 0.107(2) Uani 0.48(3) 1 d . . P F 1
I62A I 0.6063(2) -0.2461(6) 0.8544(4) 0.102(2) Uani 0.48(3) 1 d . . P F 1
Zn6B Zn 0.6257(3) -0.0898(9) 0.8133(4) 0.071(2) Uani 0.52(3) 1 d . . P F 2
I61B I 0.6544(4) -0.0962(12) 0.7439(4) 0.137(4) Uani 0.52(3) 1 d . . P F 2
I62B I 0.6051(2) -0.2378(5) 0.8462(4) 0.143(4) Uani 0.52(3) 1 d . . P F 2
N101 N 0.3617(4) 0.8418(11) 0.4321(5) 0.087(4) Uani 1 1 d . . . . .
C102 C 0.3492(6) 0.7938(16) 0.3934(7) 0.098(6) Uani 1 1 d . . . . .
H102 H 0.3233 0.7710 0.3876 0.117 Uiso 1 1 calc R U . . .
C103 C 0.3708(5) 0.7780(14) 0.3642(6) 0.090(5) Uani 1 1 d . . . . .
H103 H 0.3612 0.7397 0.3400 0.108 Uiso 1 1 calc R U . . .
C104 C 0.4073(5) 0.8167(13) 0.3689(6) 0.087(5) Uani 1 1 d . . . . .
C105 C 0.4183(8) 0.864(2) 0.4047(9) 0.166(15) Uani 1 1 d . . . . .
H105 H 0.4445 0.8848 0.4117 0.200 Uiso 1 1 calc R U . . .
C106 C 0.3957(7) 0.885(3) 0.4307(11) 0.193(19) Uani 1 1 d . . . . .
H106 H 0.4032 0.9346 0.4504 0.232 Uiso 1 1 calc R U . . .
N111 N 0.5779(4) 1.0145(11) 0.3110(5) 0.081(4) Uani 1 1 d . . . . .
C112 C 0.5632(5) 0.9708(12) 0.2762(6) 0.079(4) Uani 1 1 d . . . . .
H112 H 0.5736 0.9807 0.2509 0.094 Uiso 1 1 calc R U . . .
C113 C 0.5327(4) 0.9095(12) 0.2740(5) 0.079(4) Uani 1 1 d . . . . .
H113 H 0.5248 0.8733 0.2486 0.095 Uiso 1 1 calc R U . . .
C114 C 0.5141(5) 0.9007(13) 0.3073(5) 0.081(4) Uani 1 1 d . . . . .
C115 C 0.5336(6) 0.9404(16) 0.3467(7) 0.106(6) Uani 1 1 d . . . . .
H115 H 0.5258 0.9277 0.3734 0.127 Uiso 1 1 calc R U . . .
C116 C 0.5646(6) 0.9987(17) 0.3453(6) 0.106(6) Uani 1 1 d . . . . .
H116 H 0.5766 1.0286 0.3715 0.128 Uiso 1 1 calc R U . . .
N121 N 0.4309(4) 0.4802(10) 0.2006(4) 0.072(3) Uani 1 1 d . . . . .
C122 C 0.4044(5) 0.5054(15) 0.2248(7) 0.098(6) Uani 1 1 d . . . . .
H122 H 0.3819 0.4687 0.2236 0.117 Uiso 1 1 calc R U . . .
C123 C 0.4090(5) 0.5829(16) 0.2510(7) 0.102(7) Uani 1 1 d . . . . .
H123 H 0.3895 0.5996 0.2667 0.122 Uiso 1 1 calc R U . . .
C124 C 0.4416(4) 0.6342(12) 0.2538(5) 0.073(4) Uani 1 1 d . . . . .
C125 C 0.4684(4) 0.6124(11) 0.2301(5) 0.070(4) Uani 1 1 d . . . . .
H125 H 0.4908 0.6495 0.2310 0.084 Uiso 1 1 calc R U . . .
C126 C 0.4627(4) 0.5339(11) 0.2043(5) 0.070(4) Uani 1 1 d . . . . .
H126 H 0.4820 0.5175 0.1884 0.084 Uiso 1 1 calc R U . . .
C131 C 0.4309(4) 0.7991(11) 0.3363(5) 0.072(4) Uani 1 1 d . . . . .
N132 N 0.4589(4) 0.8590(11) 0.3367(5) 0.084(4) Uani 1 1 d . . . . .
C133 C 0.4809(4) 0.8437(12) 0.3060(5) 0.076(4) Uani 1 1 d . . . . .
N134 N 0.4757(3) 0.7731(9) 0.2777(4) 0.070(3) Uani 1 1 d . . . . .
C135 C 0.4462(4) 0.7160(10) 0.2824(4) 0.062(3) Uani 1 1 d . . . . .
N136 N 0.4240(4) 0.7271(9) 0.3100(5) 0.075(3) Uani 1 1 d . . . . .
N141 N 0.6655(4) 1.0427(9) 0.3609(5) 0.088(4) Uani 1 1 d . . . . .
C142 C 0.6856(5) 1.0867(11) 0.3957(6) 0.080(4) Uani 1 1 d . . . . .
H142 H 0.6795 1.1486 0.4006 0.096 Uiso 1 1 calc R U . . .
C143 C 0.7147(5) 1.0439(10) 0.4246(5) 0.078(4) Uani 1 1 d . . . . .
H143 H 0.7278 1.0752 0.4499 0.093 Uiso 1 1 calc R U . . .
C144 C 0.7252(5) 0.9540(10) 0.4169(5) 0.070(4) Uani 1 1 d . . . . .
C145 C 0.7045(5) 0.9110(12) 0.3812(6) 0.092(5) Uani 1 1 d . . . . .
H145 H 0.7105 0.8496 0.3755 0.110 Uiso 1 1 calc R U . . .
C146 C 0.6750(5) 0.9550(11) 0.3534(7) 0.097(6) Uani 1 1 d . . . . .
H146 H 0.6611 0.9238 0.3285 0.116 Uiso 1 1 calc R U . . .
N151 N 0.8765(4) 1.0635(9) 0.6107(5) 0.086(4) Uani 1 1 d . . . . .
C152 C 0.8482(5) 1.1030(10) 0.5824(5) 0.078(4) Uani 1 1 d . . . . .
H152 H 0.8437 1.1660 0.5866 0.094 Uiso 1 1 calc R U . . .
C153 C 0.8248(5) 1.0614(9) 0.5477(5) 0.072(4) Uani 1 1 d . . . . .
H153 H 0.8058 1.0953 0.5281 0.087 Uiso 1 1 calc R U . . .
C154 C 0.8293(5) 0.9702(10) 0.5418(5) 0.076(4) Uani 1 1 d . . . . .
C155 C 0.8583(7) 0.9248(14) 0.5714(9) 0.148(12) Uani 1 1 d . . . . .
H155 H 0.8618 0.8610 0.5685 0.178 Uiso 1 1 calc R U . . .
C156 C 0.8819(8) 0.9716(15) 0.6047(9) 0.152(13) Uani 1 1 d . . . . .
H156 H 0.9022 0.9402 0.6237 0.182 Uiso 1 1 calc R U . . .
N161 N 0.8173(4) 0.5007(9) 0.4718(5) 0.080(4) Uani 1 1 d . . . . .
C162 C 0.7852(5) 0.5347(9) 0.4458(6) 0.078(4) Uani 1 1 d . . . . .
H162 H 0.7676 0.4943 0.4281 0.094 Uiso 1 1 calc R U . . .
C163 C 0.7774(5) 0.6263(11) 0.4444(6) 0.081(4) Uani 1 1 d . . . . .
H163 H 0.7538 0.6482 0.4270 0.098 Uiso 1 1 calc R U . . .
C164 C 0.8032(5) 0.6867(11) 0.4678(6) 0.073(4) Uani 1 1 d . . . . .
C165 C 0.8366(5) 0.6511(12) 0.4926(7) 0.100(7) Uani 1 1 d . . . . .
H165 H 0.8546 0.6906 0.5103 0.120 Uiso 1 1 calc R U . . .
C166 C 0.8444(6) 0.5596(13) 0.4922(7) 0.097(6) Uani 1 1 d . . . . .
H166 H 0.8691 0.5375 0.5065 0.116 Uiso 1 1 calc R U . . .
C171 C 0.7576(4) 0.9090(10) 0.4457(5) 0.066(3) Uani 1 1 d . . . . .
N172 N 0.7774(3) 0.9608(7) 0.4790(4) 0.066(3) Uani 1 1 d . . . . .
C173 C 0.8079(4) 0.9196(10) 0.5051(6) 0.076(4) Uani 1 1 d . . . . .
N174 N 0.8175(4) 0.8300(8) 0.4995(5) 0.078(3) Uani 1 1 d . . . . .
C175 C 0.7957(5) 0.7867(10) 0.4683(6) 0.073(4) Uani 1 1 d . . . . .
N176 N 0.7651(4) 0.8218(9) 0.4398(4) 0.071(3) Uani 1 1 d . . . . .
N201 N 0.9319(5) 1.0224(11) 0.7023(5) 0.086(4) Uani 1 1 d . . . . .
C202 C 0.9113(8) 1.008(2) 0.7282(10) 0.141(11) Uani 1 1 d . . . . .
H202 H 0.8925 1.0525 0.7313 0.170 Uiso 1 1 calc R U . . .
C203 C 0.9135(8) 0.9284(19) 0.7543(9) 0.136(11) Uani 1 1 d . . . . .
H203 H 0.8949 0.9166 0.7718 0.163 Uiso 1 1 calc R U . . .
C204 C 0.9432(5) 0.8698(11) 0.7534(5) 0.071(4) Uani 1 1 d . . . . .
C205 C 0.9683(5) 0.8922(12) 0.7268(5) 0.079(4) Uani 1 1 d . . . . .
H205 H 0.9904 0.8550 0.7264 0.095 Uiso 1 1 calc R U . . .
C206 C 0.9615(5) 0.9692(12) 0.7005(6) 0.080(4) Uani 1 1 d . . . . .
H206 H 0.9783 0.9832 0.6811 0.096 Uiso 1 1 calc R U . . .
N211 N 0.8613(5) 0.6544(10) 0.9261(6) 0.091(4) Uani 1 1 d . . . . .
C212 C 0.8906(11) 0.610(2) 0.9281(13) 0.20(2) Uani 1 1 d . . . . .
H212 H 0.8979 0.5688 0.9517 0.242 Uiso 1 1 calc R U . . .
C213 C 0.9153(12) 0.618(2) 0.8959(13) 0.21(2) Uani 1 1 d . . . . .
H213 H 0.9361 0.5763 0.8957 0.254 Uiso 1 1 calc R U . . .
C214 C 0.9071(5) 0.6865(11) 0.8663(6) 0.079(4) Uani 1 1 d . . . . .
C215 C 0.8739(7) 0.7349(15) 0.8659(9) 0.121(9) Uani 1 1 d . . . . .
H215 H 0.8657 0.7811 0.8447 0.146 Uiso 1 1 calc R U . . .
C216 C 0.8523(8) 0.7149(15) 0.8972(8) 0.116(8) Uani 1 1 d . . . . .
H216 H 0.8292 0.7489 0.8968 0.139 Uiso 1 1 calc R U . . .
N221 N 1.0793(4) 0.4857(11) 0.8086(4) 0.076(3) Uani 1 1 d . . . . .
C222 C 1.0650(4) 0.5325(12) 0.7718(5) 0.071(4) Uani 1 1 d . . . . .
H222 H 1.0771 0.5276 0.7474 0.085 Uiso 1 1 calc R U . . .
C223 C 1.0328(4) 0.5872(11) 0.7696(5) 0.069(3) Uani 1 1 d . . . . .
H223 H 1.0223 0.6185 0.7433 0.083 Uiso 1 1 calc R U . . .
C224 C 1.0156(4) 0.5971(10) 0.8057(5) 0.068(3) Uani 1 1 d . . . . .
C225 C 1.0282(7) 0.548(2) 0.8414(7) 0.125(10) Uani 1 1 d . . . . .
H225 H 1.0158 0.5487 0.8657 0.150 Uiso 1 1 calc R U . . .
C226 C 1.0625(7) 0.493(2) 0.8406(9) 0.148(12) Uani 1 1 d . . . . .
H226 H 1.0732 0.4601 0.8663 0.178 Uiso 1 1 calc R U . . .
C231 C 0.9493(4) 0.7847(11) 0.7808(5) 0.074(4) Uani 1 1 d . . . . .
N232 N 0.9253(4) 0.7772(9) 0.8104(4) 0.072(3) Uani 1 1 d . . . . .
C233 C 0.9316(5) 0.7023(12) 0.8347(6) 0.078(4) Uani 1 1 d . . . . .
N234 N 0.9609(3) 0.6423(9) 0.8340(4) 0.069(3) Uani 1 1 d . . . . .
C235 C 0.9814(4) 0.6602(10) 0.8054(5) 0.066(3) Uani 1 1 d . . . . .
N236 N 0.9766(3) 0.7274(8) 0.7759(4) 0.068(3) Uani 1 1 d . . . . .
N241 N 0.8179(4) 0.5013(9) 0.9729(5) 0.079(4) Uani 1 1 d . . . . .
C242 C 0.7866(5) 0.4703(10) 0.9495(5) 0.072(4) Uani 1 1 d . . . . .
H242 H 0.7684 0.5128 0.9340 0.087 Uiso 1 1 calc R U . . .
C243 C 0.7771(4) 0.3760(10) 0.9453(5) 0.071(4) Uani 1 1 d . . . . .
H243 H 0.7540 0.3550 0.9266 0.086 Uiso 1 1 calc R U . . .
C244 C 0.8033(4) 0.3164(9) 0.9697(5) 0.069(4) Uani 1 1 d . . . . .
C245 C 0.8370(6) 0.3505(11) 0.9944(8) 0.100(6) Uani 1 1 d . . . . .
H245 H 0.8561 0.3105 1.0101 0.120 Uiso 1 1 calc R U . . .
C246 C 0.8428(7) 0.4437(12) 0.9961(8) 0.110(7) Uani 1 1 d . . . . .
H246 H 0.8655 0.4673 1.0146 0.132 Uiso 1 1 calc R U . . .
N251 N 0.8784(4) -0.0613(8) 1.1097(4) 0.079(4) Uani 1 1 d . . . . .
C252 C 0.8837(7) 0.0234(13) 1.1023(8) 0.133(10) Uani 1 1 d . . . . .
H252 H 0.9040 0.0541 1.1216 0.159 Uiso 1 1 calc R U . . .
C253 C 0.8622(7) 0.0735(12) 1.0684(7) 0.127(10) Uani 1 1 d . . . . .
H253 H 0.8683 0.1356 1.0641 0.153 Uiso 1 1 calc R U . . .
C254 C 0.8326(4) 0.0316(9) 1.0418(5) 0.068(4) Uani 1 1 d . . . . .
C255 C 0.8259(4) -0.0599(10) 1.0503(5) 0.068(3) Uani 1 1 d . . . . .
H255 H 0.8049 -0.0912 1.0323 0.081 Uiso 1 1 calc R U . . .
C256 C 0.8489(4) -0.1049(9) 1.0838(5) 0.069(4) Uani 1 1 d . . . . .
H256 H 0.8441 -0.1674 1.0888 0.083 Uiso 1 1 calc R U . . .
N261 N 0.6655(3) -0.0372(9) 0.8619(4) 0.070(3) Uani 1 1 d . . . . .
C262 C 0.6880(5) -0.0813(11) 0.8947(6) 0.088(5) Uani 1 1 d . . . . .
H262 H 0.6831 -0.1443 0.8983 0.106 Uiso 1 1 calc R U . . .
C263 C 0.7173(5) -0.0414(11) 0.9232(6) 0.086(5) Uani 1 1 d . . . . .
H263 H 0.7327 -0.0770 0.9455 0.104 Uiso 1 1 calc R U . . .
C264 C 0.7249(4) 0.0489(9) 0.9202(5) 0.063(3) Uani 1 1 d . . . . .
C265 C 0.7006(6) 0.0987(13) 0.8874(7) 0.104(7) Uani 1 1 d . . . . .
H265 H 0.7039 0.1624 0.8839 0.125 Uiso 1 1 calc R U . . .
C266 C 0.6710(5) 0.0499(13) 0.8599(7) 0.100(6) Uani 1 1 d . . . . .
H266 H 0.6537 0.0833 0.8382 0.120 Uiso 1 1 calc R U . . .
C271 C 0.7939(4) 0.2165(9) 0.9718(5) 0.061(3) Uani 1 1 d . . . . .
N272 N 0.8185(3) 0.1690(8) 1.0024(4) 0.067(3) Uani 1 1 d . . . . .
C273 C 0.8073(4) 0.0840(9) 1.0058(5) 0.065(3) Uani 1 1 d . . . . .
N274 N 0.7777(3) 0.0420(8) 0.9819(4) 0.065(3) Uani 1 1 d . . . . .
C275 C 0.7579(4) 0.0950(9) 0.9509(4) 0.059(3) Uani 1 1 d . . . . .
N276 N 0.7639(3) 0.1831(7) 0.9447(4) 0.065(3) Uani 1 1 d . . . . .
C301 C 0.7599(7) 0.3441(19) 0.8378(9) 0.074(6) Uani 0.531(7) 1 d . . P G 1
N302 N 0.7859(7) 0.4097(18) 0.8299(7) 0.084(6) Uani 0.531(7) 1 d . . P G 1
N305 N 0.7288(7) 0.3709(19) 0.8463(8) 0.089(7) Uani 0.531(7) 1 d . . P G 1
C303 C 0.7628(9) 0.496(2) 0.8291(9) 0.081(7) Uani 0.531(7) 1 d . . P G 1
C304 C 0.7297(11) 0.471(3) 0.8382(9) 0.097(10) Uani 0.531(7) 1 d . . P G 1
C306 C 0.7031(10) 0.530(2) 0.8426(9) 0.084(8) Uani 0.531(7) 1 d . . P G 1
H306 H 0.6803 0.5118 0.8524 0.101 Uiso 0.531(7) 1 calc R U P G 1
C307 C 0.7098(15) 0.623(3) 0.8320(15) 0.122(14) Uani 0.531(7) 1 d . . P G 1
H307 H 0.6900 0.6670 0.8320 0.146 Uiso 0.531(7) 1 calc R U P G 1
C308 C 0.7449(14) 0.650(3) 0.8215(15) 0.126(16) Uani 0.531(7) 1 d . . P G 1
H308 H 0.7500 0.7097 0.8119 0.151 Uiso 0.531(7) 1 calc R U P G 1
C309 C 0.7726(10) 0.576(2) 0.8274(16) 0.110(13) Uani 0.531(7) 1 d . . P G 1
H309 H 0.7994 0.5892 0.8300 0.132 Uiso 0.531(7) 1 calc R U P G 1
C310 C 0.7735(10) 0.248(2) 0.8410(13) 0.099(10) Uani 0.531(7) 1 d . . P G 1
N311 N 0.8080(9) 0.222(2) 0.8709(10) 0.103(8) Uani 0.531(7) 1 d . . P G 1
N314 N 0.7508(10) 0.1757(18) 0.8211(11) 0.106(9) Uani 0.531(7) 1 d . . P G 1
C312 C 0.8049(10) 0.1276(15) 0.8680(11) 0.126(13) Uani 0.531(7) 1 d G U P G 1
C313 C 0.7732(9) 0.0990(18) 0.8366(10) 0.124(12) Uani 0.531(7) 1 d G U P G 1
C318 C 0.7664(9) 0.006(2) 0.8291(11) 0.156(15) Uani 0.531(7) 1 d G U P G 1
H318 H 0.7448 -0.0131 0.8077 0.187 Uiso 0.531(7) 1 calc R U P G 1
C317 C 0.7912(11) -0.0577(15) 0.8528(14) 0.17(2) Uani 0.531(7) 1 d G U P G 1
H317 H 0.7866 -0.1209 0.8476 0.209 Uiso 0.531(7) 1 calc R U P G 1
C316 C 0.8229(11) -0.029(2) 0.8841(14) 0.18(2) Uani 0.531(7) 1 d G U P G 1
H316 H 0.8399 -0.0729 0.9003 0.214 Uiso 0.531(7) 1 calc R U P G 1
C315 C 0.8297(9) 0.064(2) 0.8917(11) 0.159(15) Uani 0.531(7) 1 d G U P G 1
H315 H 0.8513 0.0830 0.9131 0.190 Uiso 0.531(7) 1 calc R U P G 1
C319 C 0.8224(8) 0.397(2) 0.8145(11) 0.090(8) Uani 0.531(7) 1 d . . P G 1
H31A H 0.8371 0.3444 0.8296 0.108 Uiso 0.531(7) 1 calc R U P G 1
H31B H 0.8388 0.4522 0.8203 0.108 Uiso 0.531(7) 1 calc R U P G 1
C320 C 0.8105(12) 0.378(3) 0.7631(13) 0.111(11) Uani 0.531(7) 1 d . . P G 1
H32A H 0.7952 0.4308 0.7492 0.134 Uiso 0.531(7) 1 calc R U P G 1
H32B H 0.8345 0.3744 0.7513 0.134 Uiso 0.531(7) 1 calc R U P G 1
C321 C 0.7877(13) 0.295(2) 0.7509(14) 0.101(11) Uani 0.531(7) 1 d . . P G 1
H321 H 0.8036 0.2427 0.7495 0.122 Uiso 0.531(7) 1 calc R U P G 1
C322 C 0.7568(14) 0.278(3) 0.7430(16) 0.117(14) Uani 0.531(7) 1 d . . P G 1
H322 H 0.7410 0.3298 0.7332 0.140 Uiso 0.531(7) 1 calc R U P G 1
C323 C 0.7348(15) 0.197(3) 0.7443(14) 0.129(16) Uani 0.531(7) 1 d . . P G 1
H32C H 0.7512 0.1442 0.7398 0.155 Uiso 0.531(7) 1 calc R U P G 1
H32D H 0.7123 0.1981 0.7195 0.155 Uiso 0.531(7) 1 calc R U P G 1
C324 C 0.7196(11) 0.180(3) 0.7860(15) 0.115(12) Uani 0.531(7) 1 d . . P G 1
H32E H 0.7020 0.2306 0.7904 0.138 Uiso 0.531(7) 1 calc R U P G 1
H32F H 0.7048 0.1225 0.7835 0.138 Uiso 0.531(7) 1 calc R U P G 1
C70A C 0.989(3) 0.188(7) 0.865(4) 0.38(4) Uani 0.531(7) 1 d D U P G 1
H70A H 1.0103 0.1995 0.8499 0.451 Uiso 0.531(7) 1 calc R U P G 1
H70B H 0.9702 0.2401 0.8590 0.451 Uiso 0.531(7) 1 calc R U P G 1
C71A C 1.004(3) 0.179(8) 0.914(4) 0.40(4) Uani 0.531(7) 1 d D U P G 1
H71A H 0.9888 0.2189 0.9303 0.481 Uiso 0.531(7) 1 calc R U P G 1
H71B H 1.0316 0.1996 0.9216 0.481 Uiso 0.531(7) 1 calc R U P G 1
C72A C 1.001(3) 0.080(9) 0.929(3) 0.42(5) Uani 0.531(7) 1 d D U P G 1
H72A H 1.0146 0.0741 0.9601 0.509 Uiso 0.531(7) 1 calc R U P G 1
H72B H 1.0154 0.0400 0.9118 0.509 Uiso 0.531(7) 1 calc R U P G 1
C73A C 0.959(4) 0.045(8) 0.924(4) 0.40(5) Uani 0.531(7) 1 d D U P G 1
H73A H 0.9586 -0.0215 0.9283 0.484 Uiso 0.531(7) 1 calc R U P G 1
H73B H 0.9462 0.0751 0.9456 0.484 Uiso 0.531(7) 1 calc R U P G 1
C74A C 0.938(2) 0.070(9) 0.877(4) 0.41(5) Uani 0.531(7) 1 d D U P G 1
H74A H 0.9201 0.1217 0.8787 0.495 Uiso 0.531(7) 1 calc R U P G 1
H74B H 0.9228 0.0175 0.8640 0.495 Uiso 0.531(7) 1 calc R U P G 1
C75A C 0.968(3) 0.098(9) 0.849(2) 0.39(4) Uani 0.531(7) 1 d D U P G 1
H75A H 0.9875 0.0491 0.8505 0.466 Uiso 0.531(7) 1 calc R U P G 1
H75B H 0.9541 0.1050 0.8186 0.466 Uiso 0.531(7) 1 calc R U P G 1
C70B C 0.903(3) 0.251(5) 0.897(3) 0.29(3) Uani 0.469(7) 1 d D U P G 2
H70C H 0.9264 0.2400 0.9196 0.349 Uiso 0.469(7) 1 calc R U P G 2
H70D H 0.8827 0.2065 0.9025 0.349 Uiso 0.469(7) 1 calc R U P G 2
C71B C 0.887(2) 0.349(6) 0.904(3) 0.27(3) Uani 0.469(7) 1 d D U P G 2
H71C H 0.8613 0.3589 0.8863 0.320 Uiso 0.469(7) 1 calc R U P G 2
H71D H 0.8863 0.3585 0.9355 0.320 Uiso 0.469(7) 1 calc R U P G 2
C72B C 0.918(3) 0.413(5) 0.891(3) 0.28(3) Uani 0.469(7) 1 d D U P G 2
H72C H 0.9101 0.4772 0.8944 0.333 Uiso 0.469(7) 1 calc R U P G 2
H72D H 0.9434 0.4023 0.9093 0.333 Uiso 0.469(7) 1 calc R U P G 2
C73B C 0.920(2) 0.396(5) 0.843(2) 0.25(3) Uani 0.469(7) 1 d D U P G 2
H73C H 0.8931 0.3984 0.8245 0.294 Uiso 0.469(7) 1 calc R U P G 2
H73D H 0.9351 0.4454 0.8327 0.294 Uiso 0.469(7) 1 calc R U P G 2
C74B C 0.938(2) 0.304(6) 0.837(3) 0.27(3) Uani 0.469(7) 1 d D U P G 2
H74C H 0.9648 0.3013 0.8544 0.323 Uiso 0.469(7) 1 calc R U P G 2
H74D H 0.9392 0.2947 0.8057 0.323 Uiso 0.469(7) 1 calc R U P G 2
C75B C 0.912(3) 0.231(4) 0.852(3) 0.26(3) Uani 0.469(7) 1 d D U P G 2
H75C H 0.8870 0.2274 0.8305 0.317 Uiso 0.469(7) 1 calc R U P G 2
H75D H 0.9247 0.1712 0.8530 0.317 Uiso 0.469(7) 1 calc R U P G 2
C70C C 0.981(2) 0.665(5) 1.015(3) 0.14(2) Uani 0.266(3) 1 d D U P G -1
H70E H 0.9521 0.6695 1.0059 0.165 Uiso 0.266(3) 1 calc R U P G -1
H70F H 0.9896 0.7085 1.0390 0.165 Uiso 0.266(3) 1 calc R U P G -1
C71C C 0.999(2) 0.690(4) 0.976(3) 0.13(2) Uani 0.266(3) 1 d D U P G -1
H71E H 1.0111 0.7513 0.9811 0.160 Uiso 0.266(3) 1 calc R U P G -1
H71F H 0.9789 0.6919 0.9494 0.160 Uiso 0.266(3) 1 calc R U P G -1
C72C C 1.030(2) 0.621(4) 0.971(3) 0.14(2) Uani 0.266(3) 1 d D U P G -1
H72E H 1.0510 0.6211 0.9973 0.173 Uiso 0.266(3) 1 calc R U P G -1
H72F H 1.0422 0.6408 0.9460 0.173 Uiso 0.266(3) 1 calc R U P G -1
C73C C 1.015(2) 0.523(4) 0.962(2) 0.13(2) Uani 0.266(3) 1 d D U P G -1
H73E H 1.0021 0.5168 0.9309 0.152 Uiso 0.266(3) 1 calc R U P G -1
H73F H 1.0370 0.4796 0.9680 0.152 Uiso 0.266(3) 1 calc R U P G -1
C74C C 0.986(2) 0.502(4) 0.991(2) 0.13(2) Uani 0.266(3) 1 d D U P G -1
H74E H 0.9592 0.5079 0.9742 0.151 Uiso 0.266(3) 1 calc R U P G -1
H74F H 0.9899 0.4385 1.0020 0.151 Uiso 0.266(3) 1 calc R U P G -1
C75C C 0.993(3) 0.568(5) 1.029(2) 0.15(2) Uani 0.266(3) 1 d D U P G -1
H75E H 1.0204 0.5674 1.0439 0.176 Uiso 0.266(3) 1 calc R U P G -1
H75F H 0.9772 0.5480 1.0509 0.176 Uiso 0.266(3) 1 calc R U P G -1
C70D C 0.912(3) 0.044(5) 0.979(3) 0.16(3) Uani 0.234(3) 1 d D U P G -2
H70G H 0.9144 0.0954 0.9995 0.186 Uiso 0.234(3) 1 calc R U P G -2
H70H H 0.8881 0.0516 0.9565 0.186 Uiso 0.234(3) 1 calc R U P G -2
C71D C 0.912(3) -0.047(5) 1.003(2) 0.13(2) Uani 0.234(3) 1 d D U P G -2
H71G H 0.9276 -0.0421 1.0325 0.151 Uiso 0.234(3) 1 calc R U P G -2
H71H H 0.8847 -0.0618 1.0050 0.151 Uiso 0.234(3) 1 calc R U P G -2
C72D C 0.928(3) -0.122(4) 0.978(2) 0.12(2) Uani 0.234(3) 1 d D U P G -2
H72G H 0.9166 -0.1817 0.9840 0.143 Uiso 0.234(3) 1 calc R U P G -2
H72H H 0.9563 -0.1256 0.9874 0.143 Uiso 0.234(3) 1 calc R U P G -2
C73D C 0.917(2) -0.102(5) 0.929(2) 0.12(2) Uani 0.234(3) 1 d D U P G -2
H73G H 0.9214 -0.1569 0.9122 0.147 Uiso 0.234(3) 1 calc R U P G -2
H73H H 0.8892 -0.0851 0.9206 0.147 Uiso 0.234(3) 1 calc R U P G -2
C74D C 0.942(2) -0.024(5) 0.918(2) 0.13(2) Uani 0.234(3) 1 d D U P G -2
H74G H 0.9291 0.0061 0.8906 0.154 Uiso 0.234(3) 1 calc R U P G -2
H74H H 0.9676 -0.0473 0.9142 0.154 Uiso 0.234(3) 1 calc R U P G -2
C75D C 0.948(3) 0.045(6) 0.956(3) 0.16(3) Uani 0.234(3) 1 d D U P G -2
H75G H 0.9715 0.0296 0.9776 0.188 Uiso 0.234(3) 1 calc R U P G -2
H75H H 0.9509 0.1072 0.9448 0.188 Uiso 0.234(3) 1 calc R U P G -2
C70F C 0.779(2) -0.053(7) 0.847(3) 0.26(3) Uani 0.469(7) 1 d D U P G 2
H70K H 0.7644 -0.0907 0.8644 0.317 Uiso 0.469(7) 1 calc R U P G 2
H70L H 0.7644 0.0052 0.8403 0.317 Uiso 0.469(7) 1 calc R U P G 2
C71F C 0.819(3) -0.030(6) 0.876(2) 0.27(4) Uani 0.469(7) 1 d D U P G 2
H71K H 0.8146 0.0119 0.8996 0.319 Uiso 0.469(7) 1 calc R U P G 2
H71L H 0.8307 -0.0862 0.8894 0.319 Uiso 0.469(7) 1 calc R U P G 2
C72F C 0.8458(18) 0.016(5) 0.850(3) 0.26(3) Uani 0.469(7) 1 d D U P G 2
H72K H 0.8704 -0.0190 0.8542 0.315 Uiso 0.469(7) 1 calc R U P G 2
H72L H 0.8520 0.0784 0.8612 0.315 Uiso 0.469(7) 1 calc R U P G 2
C73F C 0.828(3) 0.021(6) 0.801(3) 0.30(3) Uani 0.469(7) 1 d D U P G 2
H73K H 0.8067 0.0663 0.7961 0.357 Uiso 0.469(7) 1 calc R U P G 2
H73L H 0.8482 0.0419 0.7852 0.357 Uiso 0.469(7) 1 calc R U P G 2
C74F C 0.812(3) -0.072(8) 0.783(3) 0.32(4) Uani 0.469(7) 1 d D U P G 2
H74K H 0.8333 -0.1178 0.7885 0.378 Uiso 0.469(7) 1 calc R U P G 2
H74L H 0.8030 -0.0670 0.7509 0.378 Uiso 0.469(7) 1 calc R U P G 2
C75F C 0.779(3) -0.101(6) 0.804(3) 0.27(3) Uani 0.469(7) 1 d D U P G 2
H75K H 0.7537 -0.0890 0.7840 0.322 Uiso 0.469(7) 1 calc R U P G 2
H75L H 0.7804 -0.1680 0.8096 0.322 Uiso 0.469(7) 1 calc R U P G 2
C70G C 0.9308(19) 0.262(6) 0.998(2) 0.13(2) Uani 0.234(3) 1 d D U P G -2
H70M H 0.9063 0.2971 0.9944 0.155 Uiso 0.234(3) 1 calc R U P G -2
H70N H 0.9246 0.1965 0.9930 0.155 Uiso 0.234(3) 1 calc R U P G -2
C71G C 0.956(2) 0.277(5) 1.044(2) 0.12(2) Uani 0.234(3) 1 d D U P G -2
H71M H 0.9839 0.2652 1.0443 0.150 Uiso 0.234(3) 1 calc R U P G -2
H71N H 0.9475 0.2376 1.0659 0.150 Uiso 0.234(3) 1 calc R U P G -2
C72G C 0.949(3) 0.379(6) 1.053(2) 0.16(3) Uani 0.234(3) 1 d D U P G -2
H72M H 0.9253 0.3865 1.0650 0.188 Uiso 0.234(3) 1 calc R U P G -2
H72N H 0.9714 0.4039 1.0747 0.188 Uiso 0.234(3) 1 calc R U P G -2
C73G C 0.945(3) 0.431(5) 1.010(3) 0.16(3) Uani 0.234(3) 1 d D U P G -2
H73M H 0.9504 0.4971 1.0150 0.198 Uiso 0.234(3) 1 calc R U P G -2
H73N H 0.9184 0.4243 0.9920 0.198 Uiso 0.234(3) 1 calc R U P G -2
C74G C 0.975(3) 0.390(7) 0.985(3) 0.19(3) Uani 0.234(3) 1 d D U P G -2
H74M H 1.0004 0.3796 1.0051 0.222 Uiso 0.234(3) 1 calc R U P G -2
H74N H 0.9792 0.4300 0.9610 0.222 Uiso 0.234(3) 1 calc R U P G -2
C75G C 0.957(3) 0.297(6) 0.967(2) 0.18(3) Uani 0.234(3) 1 d D U P G -2
H75M H 0.9409 0.3062 0.9374 0.212 Uiso 0.234(3) 1 calc R U P G -2
H75N H 0.9774 0.2525 0.9652 0.212 Uiso 0.234(3) 1 calc R U P G -2
C70H C 0.666(3) 0.195(8) 0.692(2) 0.31(3) Uani 0.469(7) 1 d D U P G 2
H70O H 0.6862 0.1548 0.7102 0.372 Uiso 0.469(7) 1 calc R U P G 2
H70P H 0.6650 0.2522 0.7084 0.372 Uiso 0.469(7) 1 calc R U P G 2
C71H C 0.678(2) 0.215(7) 0.648(3) 0.31(3) Uani 0.469(7) 1 d D U P G 2
H71O H 0.6927 0.2731 0.6494 0.370 Uiso 0.469(7) 1 calc R U P G 2
H71P H 0.6944 0.1654 0.6400 0.370 Uiso 0.469(7) 1 calc R U P G 2
C72H C 0.640(3) 0.222(5) 0.614(2) 0.28(3) Uani 0.469(7) 1 d D U P G 2
H72O H 0.6451 0.2507 0.5867 0.338 Uiso 0.469(7) 1 calc R U P G 2
H72P H 0.6212 0.2614 0.6250 0.338 Uiso 0.469(7) 1 calc R U P G 2
C73H C 0.623(3) 0.126(7) 0.604(2) 0.26(3) Uani 0.469(7) 1 d D U P G 2
H73O H 0.5960 0.1305 0.5870 0.311 Uiso 0.469(7) 1 calc R U P G 2
H73P H 0.6386 0.0921 0.5862 0.311 Uiso 0.469(7) 1 calc R U P G 2
C74H C 0.624(3) 0.077(5) 0.646(3) 0.26(3) Uani 0.469(7) 1 d D U P G 2
H74O H 0.6459 0.0342 0.6526 0.312 Uiso 0.469(7) 1 calc R U P G 2
H74P H 0.5993 0.0408 0.6444 0.312 Uiso 0.469(7) 1 calc R U P G 2
C75H C 0.627(3) 0.147(7) 0.683(3) 0.30(3) Uani 0.469(7) 1 d D U P G 2
H75O H 0.6228 0.1162 0.7099 0.357 Uiso 0.469(7) 1 calc R U P G 2
H75P H 0.6061 0.1933 0.6749 0.357 Uiso 0.469(7) 1 calc R U P G 2
C70I C 0.961(2) -0.040(8) 0.993(5) 0.22(3) Uani 0.266(3) 1 d D U P G -1
H70Q H 0.9759 0.0038 0.9779 0.262 Uiso 0.266(3) 1 calc R U P G -1
H70R H 0.9800 -0.0840 1.0093 0.262 Uiso 0.266(3) 1 calc R U P G -1
C71I C 0.940(3) 0.012(8) 1.024(3) 0.22(3) Uani 0.266(3) 1 d D U P G -1
H71Q H 0.9232 -0.0318 1.0358 0.265 Uiso 0.266(3) 1 calc R U P G -1
H71R H 0.9592 0.0366 1.0485 0.265 Uiso 0.266(3) 1 calc R U P G -1
C72I C 0.915(3) 0.090(6) 1.001(4) 0.20(3) Uani 0.266(3) 1 d D U P G -1
H72Q H 0.9308 0.1366 0.9904 0.237 Uiso 0.266(3) 1 calc R U P G -1
H72R H 0.9004 0.1201 1.0217 0.237 Uiso 0.266(3) 1 calc R U P G -1
C73I C 0.886(2) 0.047(6) 0.963(3) 0.18(3) Uani 0.266(3) 1 d D U P G -1
H73Q H 0.8910 0.0697 0.9348 0.215 Uiso 0.266(3) 1 calc R U P G -1
H73R H 0.8587 0.0640 0.9645 0.215 Uiso 0.266(3) 1 calc R U P G -1
C74I C 0.890(2) -0.058(6) 0.965(4) 0.18(3) Uani 0.266(3) 1 d D U P G -1
H74Q H 0.8865 -0.0790 0.9942 0.213 Uiso 0.266(3) 1 calc R U P G -1
H74R H 0.8701 -0.0862 0.9428 0.213 Uiso 0.266(3) 1 calc R U P G -1
C75I C 0.930(3) -0.090(7) 0.959(4) 0.19(3) Uani 0.266(3) 1 d D U P G -1
H75Q H 0.9337 -0.0758 0.9291 0.225 Uiso 0.266(3) 1 calc R U P G -1
H75R H 0.9329 -0.1568 0.9634 0.225 Uiso 0.266(3) 1 calc R U P G -1
C70J C 0.714(6) 0.523(8) 0.822(7) 0.51(7) Uani 0.469(7) 1 d D U P G 2
H70S H 0.7076 0.4579 0.8272 0.618 Uiso 0.469(7) 1 calc R U P G 2
H70T H 0.7420 0.5319 0.8328 0.618 Uiso 0.469(7) 1 calc R U P G 2
C71J C 0.691(5) 0.585(17) 0.848(5) 0.52(7) Uani 0.469(7) 1 d D U P G 2
H71S H 0.6926 0.5608 0.8780 0.623 Uiso 0.469(7) 1 calc R U P G 2
H71T H 0.6632 0.5877 0.8335 0.623 Uiso 0.469(7) 1 calc R U P G 2
C72J C 0.709(7) 0.681(13) 0.850(5) 0.51(7) Uani 0.469(7) 1 d D U P G 2
H72S H 0.6897 0.7279 0.8529 0.608 Uiso 0.469(7) 1 calc R U P G 2
H72T H 0.7310 0.6858 0.8756 0.608 Uiso 0.469(7) 1 calc R U P G 2
C73J C 0.724(5) 0.696(9) 0.808(7) 0.51(7) Uani 0.469(7) 1 d D U P G 2
H73S H 0.7509 0.6708 0.8112 0.607 Uiso 0.469(7) 1 calc R U P G 2
H73T H 0.7258 0.7627 0.8023 0.607 Uiso 0.469(7) 1 calc R U P G 2
C74J C 0.697(5) 0.650(15) 0.769(4) 0.52(7) Uani 0.469(7) 1 d D U P G 2
H74S H 0.6698 0.6670 0.7687 0.621 Uiso 0.469(7) 1 calc R U P G 2
H74T H 0.7037 0.6710 0.7412 0.621 Uiso 0.469(7) 1 calc R U P G 2
C75J C 0.702(6) 0.546(14) 0.773(6) 0.52(7) Uani 0.469(7) 1 d D U P G 2
H75S H 0.6776 0.5146 0.7603 0.623 Uiso 0.469(7) 1 calc R U P G 2
H75T H 0.7227 0.5249 0.7581 0.623 Uiso 0.469(7) 1 calc R U P G 2
C70K C 0.7214(12) 0.604(3) 0.6593(12) 0.126(12) Uani 0.531(7) 1 d D U P G 1
H70U H 0.7466 0.5718 0.6648 0.151 Uiso 0.531(7) 1 calc R U P G 1
H70V H 0.7253 0.6642 0.6463 0.151 Uiso 0.531(7) 1 calc R U P G 1
C71K C 0.6922(12) 0.549(3) 0.6264(10) 0.122(12) Uani 0.531(7) 1 d D U P G 1
H71U H 0.7021 0.5417 0.5992 0.147 Uiso 0.531(7) 1 calc R U P G 1
H71V H 0.6671 0.5823 0.6193 0.147 Uiso 0.531(7) 1 calc R U P G 1
C72K C 0.6862(14) 0.456(2) 0.6457(13) 0.154(15) Uani 0.531(7) 1 d D U P G 1
H72U H 0.7112 0.4222 0.6533 0.185 Uiso 0.531(7) 1 calc R U P G 1
H72V H 0.6677 0.4186 0.6245 0.185 Uiso 0.531(7) 1 calc R U P G 1
C73K C 0.6694(13) 0.474(3) 0.6876(14) 0.158(16) Uani 0.531(7) 1 d D U P G 1
H73U H 0.6448 0.5090 0.6794 0.190 Uiso 0.531(7) 1 calc R U P G 1
H73V H 0.6635 0.4155 0.7004 0.190 Uiso 0.531(7) 1 calc R U P G 1
C74K C 0.6980(12) 0.528(3) 0.7219(11) 0.134(13) Uani 0.531(7) 1 d D U P G 1
H74U H 0.7217 0.4915 0.7322 0.160 Uiso 0.531(7) 1 calc R U P G 1
H74V H 0.6859 0.5411 0.7472 0.160 Uiso 0.531(7) 1 calc R U P G 1
C75K C 0.7094(15) 0.620(3) 0.7027(12) 0.151(15) Uani 0.531(7) 1 d D U P G 1
H75U H 0.6870 0.6628 0.6986 0.181 Uiso 0.531(7) 1 calc R U P G 1
H75V H 0.7312 0.6487 0.7235 0.181 Uiso 0.531(7) 1 calc R U P G 1
C70L C 0.566(2) 0.122(5) 0.643(3) 0.28(3) Uani 0.531(7) 1 d D U P G 1
H70W H 0.5873 0.0764 0.6442 0.336 Uiso 0.531(7) 1 calc R U P G 1
H70X H 0.5459 0.0953 0.6570 0.336 Uiso 0.531(7) 1 calc R U P G 1
C71L C 0.582(2) 0.209(7) 0.667(3) 0.29(3) Uani 0.531(7) 1 d D U P G 1
H71W H 0.6039 0.2333 0.6538 0.346 Uiso 0.531(7) 1 calc R U P G 1
H71X H 0.5928 0.1960 0.6978 0.346 Uiso 0.531(7) 1 calc R U P G 1
C72L C 0.550(3) 0.282(5) 0.663(3) 0.32(3) Uani 0.531(7) 1 d D U P G 1
H72W H 0.5469 0.3015 0.6920 0.382 Uiso 0.531(7) 1 calc R U P G 1
H72X H 0.5570 0.3361 0.6470 0.382 Uiso 0.531(7) 1 calc R U P G 1
C73L C 0.511(2) 0.244(7) 0.638(3) 0.33(3) Uani 0.531(7) 1 d D U P G 1
H73W H 0.5027 0.1923 0.6542 0.395 Uiso 0.531(7) 1 calc R U P G 1
H73X H 0.4906 0.2919 0.6353 0.395 Uiso 0.531(7) 1 calc R U P G 1
C74L C 0.513(3) 0.211(7) 0.592(2) 0.32(3) Uani 0.531(7) 1 d D U P G 1
H74W H 0.5158 0.2636 0.5728 0.383 Uiso 0.531(7) 1 calc R U P G 1
H74X H 0.4890 0.1774 0.5785 0.383 Uiso 0.531(7) 1 calc R U P G 1
C75L C 0.549(3) 0.147(7) 0.596(2) 0.31(3) Uani 0.531(7) 1 d D U P G 1
H75W H 0.5411 0.0901 0.5789 0.377 Uiso 0.531(7) 1 calc R U P G 1
H75X H 0.5691 0.1773 0.5827 0.377 Uiso 0.531(7) 1 calc R U P G 1
C50A C 1.0000 0.510(5) 0.5000 0.33(4) Uani 1.04(3) 2 d DS TU P H 1
H50A H 1.0175 0.5506 0.5207 0.395 Uiso 0.520(16) 1 calc R U P H 1
H50B H 0.9825 0.5506 0.4793 0.395 Uiso 0.520(16) 1 calc R U P H 1
C51A C 1.0248(13) 0.457(4) 0.4744(16) 0.26(3) Uani 0.520(16) 1 d D U P H 1
H51A H 1.0514 0.4513 0.4921 0.313 Uiso 0.520(16) 1 calc R U P H 1
H51B H 1.0266 0.4920 0.4477 0.313 Uiso 0.520(16) 1 calc R U P H 1
C52A C 1.0087(19) 0.363(4) 0.4615(10) 0.26(3) Uani 0.520(16) 1 d D U P H 1
H52A H 0.9845 0.3688 0.4390 0.312 Uiso 0.520(16) 1 calc R U P H 1
H52B H 1.0278 0.3282 0.4486 0.312 Uiso 0.520(16) 1 calc R U P H 1
C53A C 1.0000 0.311(5) 0.5000 0.32(4) Uani 1.04(3) 2 d DS TU P H 1
H53A H 0.9775 0.2710 0.4891 0.383 Uiso 0.520(16) 1 calc R U P H 1
H53B H 1.0225 0.2710 0.5109 0.383 Uiso 0.520(16) 1 calc R U P H 1
C50B C 1.041(2) 0.594(5) 0.473(3) 0.26(3) Uani 0.480(16) 1 d D U P H 2
H50C H 1.0360 0.5476 0.4940 0.306 Uiso 0.480(16) 1 calc R U P H 2
H50D H 1.0595 0.5692 0.4561 0.306 Uiso 0.480(16) 1 calc R U P H 2
C51B C 1.0569(19) 0.681(6) 0.4966(19) 0.22(3) Uani 0.480(16) 1 d D U P H 2
H51C H 1.0390 0.7008 0.5156 0.269 Uiso 0.480(16) 1 calc R U P H 2
H51D H 1.0823 0.6671 0.5157 0.269 Uiso 0.480(16) 1 calc R U P H 2
C52B C 1.0624(19) 0.760(5) 0.468(3) 0.24(3) Uani 0.480(16) 1 d D U P H 2
H52C H 1.0852 0.7474 0.4545 0.282 Uiso 0.480(16) 1 calc R U P H 2
H52D H 1.0683 0.8156 0.4858 0.282 Uiso 0.480(16) 1 calc R U P H 2
C53B C 1.028(2) 0.780(5) 0.431(3) 0.26(3) Uani 0.480(16) 1 d D U P H 2
H53C H 1.0351 0.8234 0.4103 0.313 Uiso 0.480(16) 1 calc R U P H 2
H53D H 1.0063 0.8064 0.4434 0.313 Uiso 0.480(16) 1 calc R U P H 2
C54B C 1.016(2) 0.688(6) 0.4094(19) 0.27(3) Uani 0.480(16) 1 d D U P H 2
H54A H 1.0378 0.6608 0.3986 0.328 Uiso 0.480(16) 1 calc R U P H 2
H54B H 0.9940 0.6970 0.3842 0.328 Uiso 0.480(16) 1 calc R U P H 2
C55B C 1.0028(19) 0.622(6) 0.442(3) 0.27(3) Uani 0.480(16) 1 d D U P H 2
H55A H 0.9852 0.6532 0.4588 0.327 Uiso 0.480(16) 1 calc R U P H 2
H55B H 0.9893 0.5680 0.4275 0.327 Uiso 0.480(16) 1 calc R U P H 2
C40A C 0.7459(16) 0.867(4) 0.678(2) 0.16(2) Uani 0.41(2) 1 d D U P I 1
H40A H 0.7509 0.8367 0.6510 0.186 Uiso 0.41(2) 1 calc R U P I 1
H40B H 0.7210 0.8429 0.6831 0.186 Uiso 0.41(2) 1 calc R U P I 1
C41A C 0.7407(14) 0.970(4) 0.668(3) 0.16(2) Uani 0.41(2) 1 d D U P I 1
H41A H 0.7322 1.0010 0.6925 0.196 Uiso 0.41(2) 1 calc R U P I 1
H41B H 0.7207 0.9796 0.6412 0.196 Uiso 0.41(2) 1 calc R U P I 1
C42A C 0.7808(16) 1.009(5) 0.662(2) 0.15(2) Uani 0.41(2) 1 d D U P I 1
H42A H 0.7901 0.9768 0.6381 0.183 Uiso 0.41(2) 1 calc R U P I 1
H42B H 0.7789 1.0749 0.6553 0.183 Uiso 0.41(2) 1 calc R U P I 1
C43A C 0.8082(13) 0.991(3) 0.706(2) 0.158(19) Uani 0.41(2) 1 d D U P I 1
H43A H 0.8330 1.0242 0.7078 0.190 Uiso 0.41(2) 1 calc R U P I 1
H43B H 0.7960 1.0125 0.7303 0.190 Uiso 0.41(2) 1 calc R U P I 1
C44A C 0.8159(10) 0.888(3) 0.711(2) 0.150(18) Uani 0.41(2) 1 d D U P I 1
H44A H 0.8242 0.8644 0.6842 0.180 Uiso 0.41(2) 1 calc R U P I 1
H44B H 0.8370 0.8752 0.7361 0.180 Uiso 0.41(2) 1 calc R U P I 1
C45A C 0.7786(12) 0.840(3) 0.716(2) 0.138(17) Uani 0.41(2) 1 d D U P I 1
H45A H 0.7717 0.8583 0.7439 0.165 Uiso 0.41(2) 1 calc R U P I 1
H45B H 0.7823 0.7727 0.7165 0.165 Uiso 0.41(2) 1 calc R U P I 1
C40B C 0.7373(14) 0.830(4) 0.682(2) 0.20(2) Uani 0.59(2) 1 d D U P I 2
H40C H 0.7374 0.8275 0.7139 0.242 Uiso 0.59(2) 1 calc R U P I 2
H40D H 0.7160 0.7897 0.6672 0.242 Uiso 0.59(2) 1 calc R U P I 2
C41B C 0.7303(13) 0.929(4) 0.665(3) 0.20(2) Uani 0.59(2) 1 d D U P I 2
H41C H 0.7115 0.9603 0.6800 0.234 Uiso 0.59(2) 1 calc R U P I 2
H41D H 0.7202 0.9294 0.6335 0.234 Uiso 0.59(2) 1 calc R U P I 2
C42B C 0.7711(17) 0.976(4) 0.677(2) 0.22(2) Uani 0.59(2) 1 d D U P I 2
H42C H 0.7682 1.0428 0.6726 0.266 Uiso 0.59(2) 1 calc R U P I 2
H42D H 0.7834 0.9642 0.7076 0.266 Uiso 0.59(2) 1 calc R U P I 2
C43B C 0.7963(13) 0.938(2) 0.6471(18) 0.178(18) Uani 0.59(2) 1 d D U P I 2
H43C H 0.8238 0.9389 0.6626 0.214 Uiso 0.59(2) 1 calc R U P I 2
H43D H 0.7939 0.9772 0.6211 0.214 Uiso 0.59(2) 1 calc R U P I 2
C44B C 0.7852(5) 0.8388(11) 0.6323(7) 0.066(6) Uani 0.59(2) 1 d D U P I 2
H44C H 0.7620 0.8377 0.6083 0.079 Uiso 0.59(2) 1 calc R U P I 2
H44D H 0.8069 0.8074 0.6227 0.079 Uiso 0.59(2) 1 calc R U P I 2
C45B C 0.7764(13) 0.795(3) 0.6738(15) 0.172(17) Uani 0.59(2) 1 d D U P I 2
H45C H 0.7755 0.7279 0.6705 0.207 Uiso 0.59(2) 1 calc R U P I 2
H45D H 0.7973 0.8104 0.6990 0.207 Uiso 0.59(2) 1 calc R U P I 2
C60A C 0.885(3) 0.891(6) 0.451(3) 0.29(3) Uani 0.469(7) 1 d D U P G 2
H60A H 0.8678 0.8489 0.4635 0.351 Uiso 0.469(7) 1 calc R U P G 2
H60B H 0.9061 0.8562 0.4426 0.351 Uiso 0.469(7) 1 calc R U P G 2
C61A C 0.860(2) 0.943(8) 0.411(3) 0.31(4) Uani 0.469(7) 1 d D U P G 2
H61A H 0.8425 0.9004 0.3918 0.373 Uiso 0.469(7) 1 calc R U P G 2
H61B H 0.8450 0.9926 0.4201 0.373 Uiso 0.469(7) 1 calc R U P G 2
C62A C 0.891(4) 0.983(8) 0.385(2) 0.30(4) Uani 0.469(7) 1 d D U P G 2
H62A H 0.9036 0.9326 0.3724 0.362 Uiso 0.469(7) 1 calc R U P G 2
H62B H 0.8776 1.0233 0.3616 0.362 Uiso 0.469(7) 1 calc R U P G 2
C63A C 0.921(3) 1.037(9) 0.419(3) 0.28(4) Uani 0.469(7) 1 d D U P G 2
H63A H 0.9278 1.0941 0.4056 0.340 Uiso 0.469(7) 1 calc R U P G 2
H63B H 0.9446 1.0000 0.4283 0.340 Uiso 0.469(7) 1 calc R U P G 2
C64A C 0.901(3) 1.058(6) 0.458(3) 0.30(4) Uani 0.469(7) 1 d D U P G 2
H64A H 0.9161 1.1053 0.4769 0.358 Uiso 0.469(7) 1 calc R U P G 2
H64B H 0.8744 1.0802 0.4477 0.358 Uiso 0.469(7) 1 calc R U P G 2
C65A C 0.901(3) 0.968(9) 0.484(2) 0.30(4) Uani 0.469(7) 1 d D U P G 2
H65A H 0.8842 0.9744 0.5059 0.359 Uiso 0.469(7) 1 calc R U P G 2
H65B H 0.9275 0.9521 0.4995 0.359 Uiso 0.469(7) 1 calc R U P G 2
C60B C 0.931(3) 1.098(5) 0.425(2) 0.26(3) Uani 0.531(7) 1 d D U P G 1
H60C H 0.9041 1.1191 0.4124 0.314 Uiso 0.531(7) 1 calc R U P G 1
H60D H 0.9494 1.1274 0.4100 0.314 Uiso 0.531(7) 1 calc R U P G 1
C61B C 0.941(3) 1.120(4) 0.475(3) 0.27(3) Uani 0.531(7) 1 d D U P G 1
H61C H 0.9342 1.1845 0.4795 0.319 Uiso 0.531(7) 1 calc R U P G 1
H61D H 0.9690 1.1115 0.4860 0.319 Uiso 0.531(7) 1 calc R U P G 1
C62B C 0.917(3) 1.055(6) 0.499(3) 0.29(3) Uani 0.531(7) 1 d D U P G 1
H62C H 0.8904 1.0463 0.4814 0.352 Uiso 0.531(7) 1 calc R U P G 1
H62D H 0.9155 1.0795 0.5277 0.352 Uiso 0.531(7) 1 calc R U P G 1
C63B C 0.940(3) 0.964(6) 0.503(3) 0.32(3) Uani 0.531(7) 1 d D U P G 1
H63C H 0.9588 0.9600 0.5313 0.382 Uiso 0.531(7) 1 calc R U P G 1
H63D H 0.9227 0.9105 0.4999 0.382 Uiso 0.531(7) 1 calc R U P G 1
C64B C 0.963(2) 0.966(6) 0.465(3) 0.31(3) Uani 0.531(7) 1 d D U P G 1
H64C H 0.9844 1.0110 0.4709 0.377 Uiso 0.531(7) 1 calc R U P G 1
H64D H 0.9742 0.9052 0.4609 0.377 Uiso 0.531(7) 1 calc R U P G 1
C65B C 0.933(3) 0.993(5) 0.423(2) 0.28(3) Uani 0.531(7) 1 d D U P G 1
H65C H 0.9428 0.9749 0.3961 0.333 Uiso 0.531(7) 1 calc R U P G 1
H65D H 0.9077 0.9648 0.4218 0.333 Uiso 0.531(7) 1 calc R U P G 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-17 1 16 0.0564 -17.0115 0.9997 16.0173 0.3532 0.4462 -0.8170
7 -7 10 0.0946 6.9916 -6.9976 10.0051 -0.8896 0.1685 -0.3676
6 1 18 0.0369 5.9806 1.0004 18.0165 -0.3595 0.9123 -0.1943
5 9 -4 0.0981 4.9985 8.9975 -4.0000 0.6005 0.3897 0.6746
-20 -4 0 0.0662 -19.9930 -3.9995 0.0004 0.2873 -0.5433 -0.7757
-9 9 6 0.1122 -9.0075 8.9975 6.0110 0.8736 0.5795 0.0355
-1 1 -19 0.0434 -0.9818 0.9991 -19.0170 0.3788 -0.7659 0.4599
-7 -1 -18 0.0309 -6.9803 -1.0005 -18.0164 0.3892 -0.9289 0.1652
18 1 9 0.0325 17.9862 1.0005 9.0067 -0.5874 0.7315 0.3634
19 1 -14 0.0289 19.0082 0.9998 -14.0147 -0.2876 -0.2229 0.9257
23 0 -7 0.0300 23.0008 0.0004 -7.0092 -0.5838 0.0862 0.8313
-6 0 20 0.0404 -6.0178 0.0004 20.0193 -0.1081 0.7448 -0.6382
1 2 19 0.0463 0.9805 2.0000 19.0185 -0.1482 0.9244 -0.3144
-21 0 11 0.0460 -21.0052 -0.0002 11.0127 0.4670 0.1159 -0.8659
-22 3 4 0.0643 -21.9995 2.9987 4.0078 0.8276 -0.0377 -0.5872
5 -9 -1 0.1042 5.0037 -8.9974 -1.0058 -0.8263 -0.4348 -0.2678
2 -9 -9 0.0981 2.0122 -8.9977 -9.0129 -0.6224 -0.8223 -0.1696
-13 5 -11 0.0783 -12.9882 4.9979 -11.0063 0.9286 -0.4159 0.1193
2 0 20 0.0417 1.9801 0.0007 20.0183 -0.3460 0.8775 -0.4055
-19 -1 -8 0.0399 -18.9869 -1.0005 -8.0057 0.6028 -0.7059 -0.4157
19 0 -14 0.0230 19.0086 0.0001 -14.0152 -0.3645 -0.2757 0.8773
6 -1 -20 0.0312 6.0182 -1.0002 -20.0197 0.0312 -0.7976 0.5897
7 0 -20 0.0336 7.0175 -0.0004 -20.0194 0.0784 -0.7282 0.6673
12 2 -19 0.0460 12.0144 1.9992 -19.0181 0.0691 -0.4973 0.8865
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
N101 Zn1A N161 100.0(7) . 3_455
N101 Zn1A I12A 108.9(5) . .
N161 Zn1A I12A 105.9(5) 3_455 .
N101 Zn1A I11A 104.7(4) . .
N161 Zn1A I11A 109.9(4) 3_455 .
I12A Zn1A I11A 124.8(2) . .
N101 Zn1B N161 106.8(12) . 3_455
N101 Zn1B I11B 116.7(12) . .
N161 Zn1B I11B 110.2(11) 3_455 .
N101 Zn1B I12B 103.4(12) . .
N161 Zn1B I12B 103.0(10) 3_455 .
I11B Zn1B I12B 115.4(12) . .
N141 Zn2A N111 103.5(7) . .
N141 Zn2A I22A 113.5(6) . .
N111 Zn2A I22A 105.0(7) . .
N141 Zn2A I21A 102.7(7) . .
N111 Zn2A I21A 105.3(6) . .
I22A Zn2A I21A 124.8(4) . .
N111 Zn2B N141 95.4(7) . .
N111 Zn2B I21B 113.0(7) . .
N141 Zn2B I21B 108.5(8) . .
N111 Zn2B I22B 107.6(8) . .
N141 Zn2B I22B 100.2(6) . .
I21B Zn2B I22B 126.8(6) . .
N201 Zn3A N151 96.5(7) . .
N201 Zn3A I31A 109.7(6) . .
N151 Zn3A I31A 104.4(6) . .
N201 Zn3A I32A 105.3(6) . .
N151 Zn3A I32A 105.1(5) . .
I31A Zn3A I32A 130.6(4) . .
N151 Zn3B N201 107.2(10) . .
N151 Zn3B I32B 112.1(9) . .
N201 Zn3B I32B 107.7(10) . .
N151 Zn3B I31B 105.6(11) . .
N201 Zn3B I31B 101.8(9) . .
I32B Zn3B I31B 121.3(7) . .
N241 Zn4A N211 101.2(7) . .
N241 Zn4A I41A 110.1(5) . .
N211 Zn4A I41A 104.4(5) . .
N241 Zn4A I42A 108.1(5) . .
N211 Zn4A I42A 108.1(6) . .
I41A Zn4A I42A 122.8(3) . .
N211 Zn4B N241 97.8(11) . .
N211 Zn4B I42B 98.0(12) . .
N241 Zn4B I42B 101.3(10) . .
N211 Zn4B I41B 112.8(12) . .
N241 Zn4B I41B 112.9(11) . .
I42B Zn4B I41B 129.1(12) . .
N121 Zn5 N251 97.4(5) 3_546 .
N121 Zn5 I51B 105.5(5) 3_546 .
N251 Zn5 I51B 102.4(5) . .
N121 Zn5 I52A 103.6(4) 3_546 .
N251 Zn5 I52A 113.8(5) . .
N121 Zn5 I52B 106.5(5) 3_546 .
N251 Zn5 I52B 106.0(5) . .
I51B Zn5 I52B 133.5(5) . .
N121 Zn5 I51A 109.6(5) 3_546 .
N251 Zn5 I51A 104.8(5) . .
I52A Zn5 I51A 124.3(3) . .
N261 Zn6A N221 95.0(8) . 3_445
N261 Zn6A I62A 108.0(6) . .
N221 Zn6A I62A 108.0(6) 3_445 .
N261 Zn6A I61A 105.6(7) . .
N221 Zn6A I61A 101.9(8) 3_445 .
I62A Zn6A I61A 132.2(8) . .
N221 Zn6B N261 106.5(8) 3_445 .
N221 Zn6B I62B 102.2(8) 3_445 .
N261 Zn6B I62B 103.3(7) . .
N221 Zn6B I61B 114.9(8) 3_445 .
N261 Zn6B I61B 108.9(7) . .
I62B Zn6B I61B 119.9(6) . .
C106 N101 C102 109.4(17) . .
C106 N101 Zn1B 129.8(15) . .
C102 N101 Zn1B 118.9(15) . .
C106 N101 Zn1A 123.6(13) . .
C102 N101 Zn1A 126.3(13) . .
C103 C102 N101 124.5(18) . .
C103 C102 H102 117.8 . .
N101 C102 H102 117.8 . .
C102 C103 C104 120.2(18) . .
C102 C103 H103 119.9 . .
C104 C103 H103 119.9 . .
C105 C104 C103 114.7(19) . .
C105 C104 C131 125.4(19) . .
C103 C104 C131 119.9(17) . .
C106 C105 C104 124(2) . .
C106 C105 H105 118.1 . .
C104 C105 H105 118.1 . .
C105 C106 N101 124.5(19) . .
C105 C106 H106 117.8 . .
N101 C106 H106 117.8 . .
C116 N111 C112 118.4(17) . .
C116 N111 Zn2A 111.7(12) . .
C112 N111 Zn2A 129.9(14) . .
C116 N111 Zn2B 123.4(13) . .
C112 N111 Zn2B 118.2(14) . .
N111 C112 C113 122.6(18) . .
N111 C112 H112 118.7 . .
C113 C112 H112 118.7 . .
C114 C113 C112 120.9(15) . .
C114 C113 H113 119.5 . .
C112 C113 H113 119.5 . .
C113 C114 C115 114.5(17) . .
C113 C114 C133 123.7(14) . .
C115 C114 C133 121.1(18) . .
C116 C115 C114 118(2) . .
C116 C115 H115 120.9 . .
C114 C115 H115 120.9 . .
N111 C116 C115 123.9(17) . .
N111 C116 H116 118.1 . .
C115 C116 H116 118.1 . .
C126 N121 C122 116.1(14) . .
C126 N121 Zn5 124.8(11) . 3_454
C122 N121 Zn5 118.9(11) . 3_454
N121 C122 C123 122.6(17) . .
N121 C122 H122 118.7 . .
C123 C122 H122 118.7 . .
C124 C123 C122 119.1(17) . .
C124 C123 H123 120.5 . .
C122 C123 H123 120.5 . .
C125 C124 C123 120.4(16) . .
C125 C124 C135 121.3(14) . .
C123 C124 C135 118.3(15) . .
C124 C125 C126 118.5(15) . .
C124 C125 H125 120.7 . .
C126 C125 H125 120.7 . .
N121 C126 C125 123.3(15) . .
N121 C126 H126 118.3 . .
C125 C126 H126 118.3 . .
N132 C131 N136 125.4(16) . .
N132 C131 C104 113.9(15) . .
N136 C131 C104 120.8(16) . .
C131 N132 C133 114.3(15) . .
N134 C133 N132 124.5(16) . .
N134 C133 C114 118.0(16) . .
N132 C133 C114 117.2(15) . .
C133 N134 C135 113.9(14) . .
N136 C135 N134 124.9(13) . .
N136 C135 C124 120.0(14) . .
N134 C135 C124 115.0(13) . .
C135 N136 C131 117.0(14) . .
C142 N141 C146 119.3(14) . .
C142 N141 Zn2A 118.1(12) . .
C146 N141 Zn2A 122.6(11) . .
C142 N141 Zn2B 124.2(11) . .
C146 N141 Zn2B 115.8(12) . .
N141 C142 C143 121.1(15) . .
N141 C142 H142 119.5 . .
C143 C142 H142 119.5 . .
C142 C143 C144 120.1(15) . .
C142 C143 H143 119.9 . .
C144 C143 H143 119.9 . .
C145 C144 C143 117.5(14) . .
C145 C144 C171 121.3(15) . .
C143 C144 C171 121.1(13) . .
C144 C145 C146 121.0(16) . .
C144 C145 H145 119.5 . .
C146 C145 H145 119.5 . .
N141 C146 C145 120.9(15) . .
N141 C146 H146 119.6 . .
C145 C146 H146 119.6 . .
C152 N151 C156 116.2(15) . .
C152 N151 Zn3B 124.7(13) . .
C156 N151 Zn3B 119.2(14) . .
C152 N151 Zn3A 125.9(11) . .
C156 N151 Zn3A 117.2(13) . .
N151 C152 C153 125.9(14) . .
N151 C152 H152 117.0 . .
C153 C152 H152 117.0 . .
C154 C153 C152 118.6(13) . .
C154 C153 H153 120.7 . .
C152 C153 H153 120.7 . .
C153 C154 C155 117.6(15) . .
C153 C154 C173 123.8(13) . .
C155 C154 C173 118.5(15) . .
C156 C155 C154 120.8(18) . .
C156 C155 H155 119.6 . .
C154 C155 H155 119.6 . .
C155 C156 N151 120.8(19) . .
C155 C156 H156 119.6 . .
N151 C156 H156 119.6 . .
C162 N161 C166 118.3(14) . .
C162 N161 Zn1A 125.3(11) . 3_545
C166 N161 Zn1A 116.3(12) . 3_545
C162 N161 Zn1B 117.7(13) . 3_545
C166 N161 Zn1B 123.1(14) . 3_545
N161 C162 C163 121.3(15) . .
N161 C162 H162 119.3 . .
C163 C162 H162 119.3 . .
C164 C163 C162 120.7(16) . .
C164 C163 H163 119.6 . .
C162 C163 H163 119.6 . .
C163 C164 C165 117.0(16) . .
C163 C164 C175 122.9(16) . .
C165 C164 C175 120.0(15) . .
C166 C165 C164 121.2(16) . .
C166 C165 H165 119.4 . .
C164 C165 H165 119.4 . .
N161 C166 C165 120.5(17) . .
N161 C166 H166 119.7 . .
C165 C166 H166 119.7 . .
N176 C171 N172 123.9(13) . .
N176 C171 C144 120.1(12) . .
N172 C171 C144 115.9(13) . .
C173 N172 C171 115.8(12) . .
N172 C173 N174 122.3(13) . .
N172 C173 C154 118.3(13) . .
N174 C173 C154 119.3(14) . .
C175 N174 C173 116.4(13) . .
N174 C175 N176 126.0(14) . .
N174 C175 C164 114.6(15) . .
N176 C175 C164 119.0(14) . .
C171 N176 C175 115.4(12) . .
C202 N201 C206 120.7(18) . .
C202 N201 Zn3B 111.6(16) . .
C206 N201 Zn3B 126.8(15) . .
C202 N201 Zn3A 120.8(15) . .
C206 N201 Zn3A 118.5(13) . .
N201 C202 C203 124(2) . .
N201 C202 H202 117.8 . .
C203 C202 H202 117.8 . .
C204 C203 C202 117(2) . .
C204 C203 H203 121.3 . .
C202 C203 H203 121.3 . .
C203 C204 C205 117.0(16) . .
C203 C204 C231 122.3(17) . .
C205 C204 C231 120.7(14) . .
C204 C205 C206 120.0(17) . .
C204 C205 H205 120.0 . .
C206 C205 H205 120.0 . .
N201 C206 C205 120.0(18) . .
N201 C206 H206 120.0 . .
C205 C206 H206 120.0 . .
C212 N211 C216 120(2) . .
C212 N211 Zn4A 116.1(17) . .
C216 N211 Zn4A 123.0(15) . .
C212 N211 Zn4B 126.1(18) . .
C216 N211 Zn4B 113.5(16) . .
N211 C212 C213 123(3) . .
N211 C212 H212 118.6 . .
C213 C212 H212 118.6 . .
C214 C213 C212 117(2) . .
C214 C213 H213 121.6 . .
C212 C213 H213 121.6 . .
C213 C214 C215 117(2) . .
C213 C214 C233 120.5(19) . .
C215 C214 C233 122.1(16) . .
C214 C215 C216 118(2) . .
C214 C215 H215 121.0 . .
C216 C215 H215 121.0 . .
N211 C216 C215 124(2) . .
N211 C216 H216 117.9 . .
C215 C216 H216 117.9 . .
C226 N221 C222 118.7(14) . .
C226 N221 Zn6B 120.4(13) . 3
C222 N221 Zn6B 120.9(12) . 3
C226 N221 Zn6A 115.5(12) . 3
C222 N221 Zn6A 125.5(12) . 3
N221 C222 C223 120.0(16) . .
N221 C222 H222 120.0 . .
C223 C222 H222 120.0 . .
C222 C223 C224 120.5(14) . .
C222 C223 H223 119.8 . .
C224 C223 H223 119.8 . .
C225 C224 C223 120.0(15) . .
C225 C224 C235 117.7(15) . .
C223 C224 C235 122.2(13) . .
C224 C225 C226 115.0(18) . .
C224 C225 H225 122.5 . .
C226 C225 H225 122.5 . .
N221 C226 C225 125.6(18) . .
N221 C226 H226 117.2 . .
C225 C226 H226 117.2 . .
N236 C231 N232 126.3(15) . .
N236 C231 C204 119.2(15) . .
N232 C231 C204 114.5(14) . .
C233 N232 C231 113.5(14) . .
N232 C233 N234 124.3(16) . .
N232 C233 C214 118.0(15) . .
N234 C233 C214 117.6(14) . .
C235 N234 C233 114.5(13) . .
N234 C235 N236 128.5(13) . .
N234 C235 C224 115.3(13) . .
N236 C235 C224 116.3(14) . .
C231 N236 C235 112.6(14) . .
C242 N241 C246 119.1(14) . .
C242 N241 Zn4A 123.9(11) . .
C246 N241 Zn4A 116.9(12) . .
C242 N241 Zn4B 113.3(14) . .
C246 N241 Zn4B 127.6(15) . .
N241 C242 C243 123.9(14) . .
N241 C242 H242 118.1 . .
C243 C242 H242 118.1 . .
C244 C243 C242 116.5(14) . .
C244 C243 H243 121.7 . .
C242 C243 H243 121.7 . .
C245 C244 C243 119.0(14) . .
C245 C244 C271 120.1(13) . .
C243 C244 C271 120.8(13) . .
C244 C245 C246 119.1(18) . .
C244 C245 H245 120.4 . .
C246 C245 H245 120.4 . .
N241 C246 C245 122(2) . .
N241 C246 H246 118.9 . .
C245 C246 H246 118.9 . .
C252 N251 C256 118.2(13) . .
C252 N251 Zn5 119.2(10) . .
C256 N251 Zn5 122.4(9) . .
N251 C252 C253 125.3(15) . .
N251 C252 H252 117.4 . .
C253 C252 H252 117.4 . .
C254 C253 C252 117.8(15) . .
C254 C253 H253 121.1 . .
C252 C253 H253 121.1 . .
C253 C254 C255 117.4(13) . .
C253 C254 C273 120.0(13) . .
C255 C254 C273 122.6(12) . .
C256 C255 C254 121.0(12) . .
C256 C255 H255 119.5 . .
C254 C255 H255 119.5 . .
N251 C256 C255 120.2(13) . .
N251 C256 H256 119.9 . .
C255 C256 H256 119.9 . .
C266 N261 C262 116.6(14) . .
C266 N261 Zn6B 115.5(11) . .
C262 N261 Zn6B 127.9(12) . .
C266 N261 Zn6A 125.6(11) . .
C262 N261 Zn6A 117.7(12) . .
N261 C262 C263 123.6(16) . .
N261 C262 H262 118.2 . .
C263 C262 H262 118.2 . .
C262 C263 C264 120.7(14) . .
C262 C263 H263 119.7 . .
C264 C263 H263 119.7 . .
C263 C264 C265 117.3(14) . .
C263 C264 C275 122.0(12) . .
C265 C264 C275 120.7(13) . .
C264 C265 C266 116.8(16) . .
C264 C265 H265 121.6 . .
C266 C265 H265 121.6 . .
N261 C266 C265 124.8(15) . .
N261 C266 H266 117.6 . .
C265 C266 H266 117.6 . .
N276 C271 N272 125.8(12) . .
N276 C271 C244 119.4(12) . .
N272 C271 C244 114.8(12) . .
C273 N272 C271 112.7(11) . .
N274 C273 N272 128.1(13) . .
N274 C273 C254 118.1(12) . .
N272 C273 C254 113.8(11) . .
C273 N274 C275 112.5(12) . .
N274 C275 N276 126.9(12) . .
N274 C275 C264 115.2(12) . .
N276 C275 C264 117.8(12) . .
C271 N276 C275 113.6(11) . .
N305 C301 N302 117(3) . .
N305 C301 C310 125(3) . .
N302 C301 C310 117(2) . .
C301 N302 C319 128(2) . .
C301 N302 C303 102(2) . .
C319 N302 C303 128(3) . .
C301 N305 C304 103(3) . .
C309 C303 C304 123(4) . .
C309 C303 N302 130(3) . .
C304 C303 N302 106(3) . .
C306 C304 C303 122(4) . .
C306 C304 N305 126(4) . .
C303 C304 N305 111(3) . .
C304 C306 C307 117(4) . .
C304 C306 H306 121.7 . .
C307 C306 H306 121.7 . .
C308 C307 C306 121(4) . .
C308 C307 H307 119.3 . .
C306 C307 H307 119.3 . .
C307 C308 C309 111(5) . .
C307 C308 H308 124.6 . .
C309 C308 H308 124.6 . .
C303 C309 C308 123(4) . .
C303 C309 H309 118.7 . .
C308 C309 H309 118.7 . .
N314 C310 N311 115(3) . .
N314 C310 C301 123(3) . .
N311 C310 C301 121(3) . .
C312 N311 C310 100(3) . .
C324 N314 C310 127(3) . .
C324 N314 C313 128(3) . .
C310 N314 C313 103(3) . .
N311 C312 C313 113(3) . .
N311 C312 C315 127(3) . .
C313 C312 C315 120.0 . .
C312 C313 C318 120.0 . .
C312 C313 N314 108(3) . .
C318 C313 N314 131(3) . .
C317 C318 C313 120.0 . .
C317 C318 H318 120.0 . .
C313 C318 H318 120.0 . .
C318 C317 C316 120.0 . .
C318 C317 H317 120.0 . .
C316 C317 H317 120.0 . .
C315 C316 C317 120.0 . .
C315 C316 H316 120.0 . .
C317 C316 H316 120.0 . .
C316 C315 C312 120.0 . .
C316 C315 H315 120.0 . .
C312 C315 H315 120.0 . .
N302 C319 C320 106(2) . .
N302 C319 H31A 110.5 . .
C320 C319 H31A 110.5 . .
N302 C319 H31B 110.5 . .
C320 C319 H31B 110.5 . .
H31A C319 H31B 108.6 . .
C321 C320 C319 115(3) . .
C321 C320 H32A 108.5 . .
C319 C320 H32A 108.5 . .
C321 C320 H32B 108.5 . .
C319 C320 H32B 108.5 . .
H32A C320 H32B 107.5 . .
C322 C321 C320 135(4) . .
C322 C321 H321 112.5 . .
C320 C321 H321 112.5 . .
C321 C322 C323 134(5) . .
C321 C322 H322 112.9 . .
C323 C322 H322 112.9 . .
C322 C323 C324 116(4) . .
C322 C323 H32C 108.3 . .
C324 C323 H32C 108.3 . .
C322 C323 H32D 108.3 . .
C324 C323 H32D 108.3 . .
H32C C323 H32D 107.4 . .
N314 C324 C323 109(4) . .
N314 C324 H32E 109.8 . .
C323 C324 H32E 109.8 . .
N314 C324 H32F 109.8 . .
C323 C324 H32F 109.8 . .
H32E C324 H32F 108.3 . .
C71A C70A C75A 107(3) . .
C71A C70A H70A 110.3 . .
C75A C70A H70A 110.3 . .
C71A C70A H70B 110.3 . .
C75A C70A H70B 110.3 . .
H70A C70A H70B 108.5 . .
C70A C71A C72A 111(4) . .
C70A C71A H71A 109.5 . .
C72A C71A H71A 109.5 . .
C70A C71A H71B 109.5 . .
C72A C71A H71B 109.5 . .
H71A C71A H71B 108.1 . .
C71A C72A C73A 113(4) . .
C71A C72A H72A 108.9 . .
C73A C72A H72A 108.9 . .
C71A C72A H72B 108.9 . .
C73A C72A H72B 108.9 . .
H72A C72A H72B 107.8 . .
C74A C73A C72A 107(3) . .
C74A C73A H73A 110.4 . .
C72A C73A H73A 110.4 . .
C74A C73A H73B 110.4 . .
C72A C73A H73B 110.4 . .
H73A C73A H73B 108.6 . .
C73A C74A C75A 111(4) . .
C73A C74A H74A 109.5 . .
C75A C74A H74A 109.5 . .
C73A C74A H74B 109.5 . .
C75A C74A H74B 109.5 . .
H74A C74A H74B 108.0 . .
C70A C75A C74A 112(4) . .
C70A C75A H75A 109.3 . .
C74A C75A H75A 109.3 . .
C70A C75A H75B 109.3 . .
C74A C75A H75B 109.3 . .
H75A C75A H75B 107.9 . .
C75B C70B C71B 116(4) . .
C75B C70B H70C 108.2 . .
C71B C70B H70C 108.2 . .
C75B C70B H70D 108.2 . .
C71B C70B H70D 108.2 . .
H70C C70B H70D 107.3 . .
C72B C71B C70B 104(4) . .
C72B C71B H71C 110.9 . .
C70B C71B H71C 110.9 . .
C72B C71B H71D 110.9 . .
C70B C71B H71D 110.9 . .
H71C C71B H71D 108.9 . .
C73B C72B C71B 110(4) . .
C73B C72B H72C 109.6 . .
C71B C72B H72C 109.6 . .
C73B C72B H72D 109.6 . .
C71B C72B H72D 109.6 . .
H72C C72B H72D 108.1 . .
C74B C73B C72B 112(4) . .
C74B C73B H73C 109.3 . .
C72B C73B H73C 109.3 . .
C74B C73B H73D 109.3 . .
C72B C73B H73D 109.3 . .
H73C C73B H73D 108.0 . .
C73B C74B C75B 106(4) . .
C73B C74B H74C 110.5 . .
C75B C74B H74C 110.5 . .
C73B C74B H74D 110.5 . .
C75B C74B H74D 110.5 . .
H74C C74B H74D 108.7 . .
C70B C75B C74B 114(4) . .
C70B C75B H75C 108.8 . .
C74B C75B H75C 108.8 . .
C70B C75B H75D 108.8 . .
C74B C75B H75D 108.8 . .
H75C C75B H75D 107.7 . .
C71C C70C C75C 109(3) . .
C71C C70C H70E 109.9 . .
C75C C70C H70E 109.9 . .
C71C C70C H70F 109.9 . .
C75C C70C H70F 109.9 . .
H70E C70C H70F 108.3 . .
C70C C71C C72C 112(3) . .
C70C C71C H71E 109.3 . .
C72C C71C H71E 109.3 . .
C70C C71C H71F 109.3 . .
C72C C71C H71F 109.3 . .
H71E C71C H71F 108.0 . .
C71C C72C C73C 114(4) . .
C71C C72C H72E 108.8 . .
C73C C72C H72E 108.8 . .
C71C C72C H72F 108.8 . .
C73C C72C H72F 108.8 . .
H72E C72C H72F 107.7 . .
C74C C73C C72C 110(3) . .
C74C C73C H73E 109.8 . .
C72C C73C H73E 109.8 . .
C74C C73C H73F 109.8 . .
C72C C73C H73F 109.8 . .
H73E C73C H73F 108.2 . .
C75C C74C C73C 109(3) . .
C75C C74C H74E 109.8 . .
C73C C74C H74E 109.8 . .
C75C C74C H74F 109.8 . .
C73C C74C H74F 109.8 . .
H74E C74C H74F 108.3 . .
C74C C75C C70C 112(4) . .
C74C C75C H75E 109.3 . .
C70C C75C H75E 109.3 . .
C74C C75C H75F 109.3 . .
C70C C75C H75F 109.3 . .
H75E C75C H75F 108.0 . .
C71D C70D C75D 109(4) . .
C71D C70D H70G 109.9 . .
C75D C70D H70G 109.9 . .
C71D C70D H70H 109.9 . .
C75D C70D H70H 109.9 . .
H70G C70D H70H 108.3 . .
C72D C71D C70D 110(3) . .
C72D C71D H71G 109.8 . .
C70D C71D H71G 109.8 . .
C72D C71D H71H 109.8 . .
C70D C71D H71H 109.8 . .
H71G C71D H71H 108.2 . .
C71D C72D C73D 109(3) . .
C71D C72D H72G 109.8 . .
C73D C72D H72G 109.8 . .
C71D C72D H72H 109.8 . .
C73D C72D H72H 109.8 . .
H72G C72D H72H 108.3 . .
C74D C73D C72D 110(4) . .
C74D C73D H73G 109.8 . .
C72D C73D H73G 109.8 . .
C74D C73D H73H 109.8 . .
C72D C73D H73H 109.8 . .
H73G C73D H73H 108.2 . .
C73D C74D C75D 108(3) . .
C73D C74D H74G 110.1 . .
C75D C74D H74G 110.1 . .
C73D C74D H74H 110.1 . .
C75D C74D H74H 110.1 . .
H74G C74D H74H 108.4 . .
C70D C75D C74D 111(4) . .
C70D C75D H75G 109.5 . .
C74D C75D H75G 109.5 . .
C70D C75D H75H 109.5 . .
C74D C75D H75H 109.5 . .
H75G C75D H75H 108.0 . .
C75F C70F C71F 118(4) . .
C75F C70F H70K 107.8 . .
C71F C70F H70K 107.8 . .
C75F C70F H70L 107.8 . .
C71F C70F H70L 107.8 . .
H70K C70F H70L 107.1 . .
C72F C71F C70F 112(3) . .
C72F C71F H71K 109.3 . .
C70F C71F H71K 109.3 . .
C72F C71F H71L 109.3 . .
C70F C71F H71L 109.3 . .
H71K C71F H71L 107.9 . .
C71F C72F C73F 112(3) . .
C71F C72F H72K 109.1 . .
C73F C72F H72K 109.1 . .
C71F C72F H72L 109.1 . .
C73F C72F H72L 109.1 . .
H72K C72F H72L 107.8 . .
C74F C73F C72F 112(4) . .
C74F C73F H73K 109.2 . .
C72F C73F H73K 109.2 . .
C74F C73F H73L 109.2 . .
C72F C73F H73L 109.2 . .
H73K C73F H73L 107.9 . .
C73F C74F C75F 110(4) . .
C73F C74F H74K 109.7 . .
C75F C74F H74K 109.7 . .
C73F C74F H74L 109.7 . .
C75F C74F H74L 109.7 . .
H74K C74F H74L 108.2 . .
C70F C75F C74F 113(3) . .
C70F C75F H75K 109.1 . .
C74F C75F H75K 109.1 . .
C70F C75F H75L 109.1 . .
C74F C75F H75L 109.1 . .
H75K C75F H75L 107.8 . .
C71G C70G C75G 104(3) . .
C71G C70G H70M 111.0 . .
C75G C70G H70M 111.0 . .
C71G C70G H70N 111.0 . .
C75G C70G H70N 111.0 . .
H70M C70G H70N 109.0 . .
C70G C71G C72G 103(3) . .
C70G C71G H71M 111.1 . .
C72G C71G H71M 111.1 . .
C70G C71G H71N 111.1 . .
C72G C71G H71N 111.1 . .
H71M C71G H71N 109.1 . .
C73G C72G C71G 108(3) . .
C73G C72G H72M 110.2 . .
C71G C72G H72M 110.2 . .
C73G C72G H72N 110.2 . .
C71G C72G H72N 110.2 . .
H72M C72G H72N 108.5 . .
C72G C73G C74G 107(4) . .
C72G C73G H73M 110.3 . .
C74G C73G H73M 110.3 . .
C72G C73G H73N 110.3 . .
C74G C73G H73N 110.3 . .
H73M C73G H73N 108.6 . .
C73G C74G C75G 104(4) . .
C73G C74G H74M 110.9 . .
C75G C74G H74M 110.9 . .
C73G C74G H74N 110.9 . .
C75G C74G H74N 110.9 . .
H74M C74G H74N 108.9 . .
C70G C75G C74G 108(3) . .
C70G C75G H75M 110.0 . .
C74G C75G H75M 110.0 . .
C70G C75G H75N 110.0 . .
C74G C75G H75N 110.0 . .
H75M C75G H75N 108.4 . .
C75H C70H C71H 108(3) . .
C75H C70H H70O 110.1 . .
C71H C70H H70O 110.1 . .
C75H C70H H70P 110.1 . .
C71H C70H H70P 110.1 . .
H70O C70H H70P 108.4 . .
C72H C71H C70H 107(3) . .
C72H C71H H71O 110.3 . .
C70H C71H H71O 110.3 . .
C72H C71H H71P 110.3 . .
C70H C71H H71P 110.3 . .
H71O C71H H71P 108.6 . .
C71H C72H C73H 109(4) . .
C71H C72H H72O 109.9 . .
C73H C72H H72O 109.9 . .
C71H C72H H72P 109.9 . .
C73H C72H H72P 109.9 . .
H72O C72H H72P 108.3 . .
C74H C73H C72H 109(3) . .
C74H C73H H73O 109.9 . .
C72H C73H H73O 109.9 . .
C74H C73H H73P 109.9 . .
C72H C73H H73P 109.9 . .
H73O C73H H73P 108.3 . .
C73H C74H C75H 109(4) . .
C73H C74H H74O 109.9 . .
C75H C74H H74O 109.9 . .
C73H C74H H74P 109.9 . .
C75H C74H H74P 109.9 . .
H74O C74H H74P 108.3 . .
C74H C75H C70H 112(4) . .
C74H C75H H75O 109.2 . .
C70H C75H H75O 109.2 . .
C74H C75H H75P 109.2 . .
C70H C75H H75P 109.2 . .
H75O C75H H75P 107.9 . .
C75I C70I C71I 107(4) . .
C75I C70I H70Q 110.2 . .
C71I C70I H70Q 110.2 . .
C75I C70I H70R 110.2 . .
C71I C70I H70R 110.2 . .
H70Q C70I H70R 108.5 . .
C72I C71I C70I 113(4) . .
C72I C71I H71Q 109.1 . .
C70I C71I H71Q 109.1 . .
C72I C71I H71R 109.1 . .
C70I C71I H71R 109.1 . .
H71Q C71I H71R 107.8 . .
C71I C72I C73I 106(3) . .
C71I C72I H72Q 110.5 . .
C73I C72I H72Q 110.5 . .
C71I C72I H72R 110.5 . .
C73I C72I H72R 110.5 . .
H72Q C72I H72R 108.7 . .
C72I C73I C74I 109(3) . .
C72I C73I H73Q 110.0 . .
C74I C73I H73Q 110.0 . .
C72I C73I H73R 110.0 . .
C74I C73I H73R 110.0 . .
H73Q C73I H73R 108.3 . .
C75I C74I C73I 113(4) . .
C75I C74I H74Q 109.0 . .
C73I C74I H74Q 109.0 . .
C75I C74I H74R 109.0 . .
C73I C74I H74R 109.0 . .
H74Q C74I H74R 107.8 . .
C74I C75I C70I 108(3) . .
C74I C75I H75Q 110.2 . .
C70I C75I H75Q 110.2 . .
C74I C75I H75R 110.2 . .
C70I C75I H75R 110.2 . .
H75Q C75I H75R 108.5 . .
C71J C70J C75J 109(4) . .
C71J C70J H70S 109.8 . .
C75J C70J H70S 109.8 . .
C71J C70J H70T 109.8 . .
C75J C70J H70T 109.8 . .
H70S C70J H70T 108.2 . .
C70J C71J C72J 108(4) . .
C70J C71J H71S 110.2 . .
C72J C71J H71S 110.2 . .
C70J C71J H71T 110.2 . .
C72J C71J H71T 110.2 . .
H71S C71J H71T 108.5 . .
C73J C72J C71J 108(3) . .
C73J C72J H72S 110.0 . .
C71J C72J H72S 110.0 . .
C73J C72J H72T 110.0 . .
C71J C72J H72T 110.0 . .
H72S C72J H72T 108.4 . .
C72J C73J C74J 110(4) . .
C72J C73J H73S 109.6 . .
C74J C73J H73S 109.6 . .
C72J C73J H73T 109.6 . .
C74J C73J H73T 109.6 . .
H73S C73J H73T 108.1 . .
C75J C74J C73J 109(4) . .
C75J C74J H74S 109.9 . .
C73J C74J H74S 109.9 . .
C75J C74J H74T 109.9 . .
C73J C74J H74T 109.9 . .
H74S C74J H74T 108.3 . .
C70J C75J C74J 108(3) . .
C70J C75J H75S 110.1 . .
C74J C75J H75S 110.1 . .
C70J C75J H75T 110.1 . .
C74J C75J H75T 110.1 . .
H75S C75J H75T 108.4 . .
C75K C70K C71K 115(3) . .
C75K C70K H70U 108.6 . .
C71K C70K H70U 108.6 . .
C75K C70K H70V 108.6 . .
C71K C70K H70V 108.6 . .
H70U C70K H70V 107.6 . .
C70K C71K C72K 109(2) . .
C70K C71K H71U 109.8 . .
C72K C71K H71U 109.8 . .
C70K C71K H71V 109.8 . .
C72K C71K H71V 109.8 . .
H71U C71K H71V 108.2 . .
C71K C72K C73K 106(3) . .
C71K C72K H72U 110.5 . .
C73K C72K H72U 110.5 . .
C71K C72K H72V 110.5 . .
C73K C72K H72V 110.5 . .
H72U C72K H72V 108.7 . .
C74K C73K C72K 112(3) . .
C74K C73K H73U 109.2 . .
C72K C73K H73U 109.2 . .
C74K C73K H73V 109.2 . .
C72K C73K H73V 109.2 . .
H73U C73K H73V 107.9 . .
C73K C74K C75K 111(3) . .
C73K C74K H74U 109.4 . .
C75K C74K H74U 109.4 . .
C73K C74K H74V 109.4 . .
C75K C74K H74V 109.4 . .
H74U C74K H74V 108.0 . .
C70K C75K C74K 111(3) . .
C70K C75K H75U 109.5 . .
C74K C75K H75U 109.5 . .
C70K C75K H75V 109.5 . .
C74K C75K H75V 109.5 . .
H75U C75K H75V 108.1 . .
C75L C70L C71L 108(4) . .
C75L C70L H70W 110.1 . .
C71L C70L H70W 110.1 . .
C75L C70L H70X 110.1 . .
C71L C70L H70X 110.1 . .
H70W C70L H70X 108.5 . .
C70L C71L C72L 110(3) . .
C70L C71L H71W 109.7 . .
C72L C71L H71W 109.7 . .
C70L C71L H71X 109.7 . .
C72L C71L H71X 109.7 . .
H71W C71L H71X 108.2 . .
C73L C72L C71L 111(4) . .
C73L C72L H72W 109.4 . .
C71L C72L H72W 109.4 . .
C73L C72L H72X 109.4 . .
C71L C72L H72X 109.4 . .
H72W C72L H72X 108.0 . .
C74L C73L C72L 112(4) . .
C74L C73L H73W 109.1 . .
C72L C73L H73W 109.1 . .
C74L C73L H73X 109.1 . .
C72L C73L H73X 109.1 . .
H73W C73L H73X 107.9 . .
C73L C74L C75L 108(3) . .
C73L C74L H74W 110.1 . .
C75L C74L H74W 110.1 . .
C73L C74L H74X 110.1 . .
C75L C74L H74X 110.1 . .
H74W C74L H74X 108.4 . .
C70L C75L C74L 112(4) . .
C70L C75L H75W 109.2 . .
C74L C75L H75W 109.2 . .
C70L C75L H75X 109.2 . .
C74L C75L H75X 109.2 . .
H75W C75L H75X 107.9 . .
C51A C50A C51A 118(3) 2_756 .
C51A C50A H50A 107.8 2_756 .
C51A C50A H50A 107.8 . .
C51A C50A H50B 107.8 2_756 .
C51A C50A H50B 107.8 . .
H50A C50A H50B 107.1 . .
C50A C51A C52A 113(2) . .
C50A C51A H51A 109.1 . .
C52A C51A H51A 109.1 . .
C50A C51A H51B 109.1 . .
C52A C51A H51B 109.1 . .
H51A C51A H51B 107.8 . .
C53A C52A C51A 112(2) . .
C53A C52A H52A 109.3 . .
C51A C52A H52A 109.3 . .
C53A C52A H52B 109.3 . .
C51A C52A H52B 109.3 . .
H52A C52A H52B 107.9 . .
C52A C53A C52A 120(4) 2_756 .
C52A C53A H53A 107.4 2_756 .
C52A C53A H53A 107.4 . .
C52A C53A H53B 107.4 2_756 .
C52A C53A H53B 107.4 . .
H53A C53A H53B 107.0 . .
C51B C50B C55B 106(4) . .
C51B C50B H50C 110.6 . .
C55B C50B H50C 110.6 . .
C51B C50B H50D 110.6 . .
C55B C50B H50D 110.6 . .
H50C C50B H50D 108.7 . .
C52B C51B C50B 115(4) . .
C52B C51B H51C 108.4 . .
C50B C51B H51C 108.4 . .
C52B C51B H51D 108.4 . .
C50B C51B H51D 108.4 . .
H51C C51B H51D 107.5 . .
C51B C52B C53B 115(4) . .
C51B C52B H52C 108.6 . .
C53B C52B H52C 108.6 . .
C51B C52B H52D 108.6 . .
C53B C52B H52D 108.6 . .
H52C C52B H52D 107.6 . .
C52B C53B C54B 106(4) . .
C52B C53B H53C 110.5 . .
C54B C53B H53C 110.5 . .
C52B C53B H53D 110.5 . .
C54B C53B H53D 110.5 . .
H53C C53B H53D 108.7 . .
C53B C54B C55B 110(4) . .
C53B C54B H54A 109.7 . .
C55B C54B H54A 109.7 . .
C53B C54B H54B 109.7 . .
C55B C54B H54B 109.7 . .
H54A C54B H54B 108.2 . .
C50B C55B C54B 104(4) . .
C50B C55B H55A 110.9 . .
C54B C55B H55A 110.9 . .
C50B C55B H55B 110.9 . .
C54B C55B H55B 110.9 . .
H55A C55B H55B 108.9 . .
C41A C40A C45A 117(3) . .
C41A C40A H40A 108.1 . .
C45A C40A H40A 108.1 . .
C41A C40A H40B 108.1 . .
C45A C40A H40B 108.1 . .
H40A C40A H40B 107.3 . .
C40A C41A C42A 108(3) . .
C40A C41A H41A 110.1 . .
C42A C41A H41A 110.1 . .
C40A C41A H41B 110.1 . .
C42A C41A H41B 110.1 . .
H41A C41A H41B 108.4 . .
C43A C42A C41A 104(3) . .
C43A C42A H42A 111.0 . .
C41A C42A H42A 111.0 . .
C43A C42A H42B 111.0 . .
C41A C42A H42B 111.0 . .
H42A C42A H42B 109.0 . .
C44A C43A C42A 108(4) . .
C44A C43A H43A 110.1 . .
C42A C43A H43A 110.1 . .
C44A C43A H43B 110.1 . .
C42A C43A H43B 110.1 . .
H43A C43A H43B 108.4 . .
C45A C44A C43A 109(3) . .
C45A C44A H44A 109.9 . .
C43A C44A H44A 109.9 . .
C45A C44A H44B 109.9 . .
C43A C44A H44B 109.9 . .
H44A C44A H44B 108.3 . .
C44A C45A C40A 108(3) . .
C44A C45A H45A 110.1 . .
C40A C45A H45A 110.1 . .
C44A C45A H45B 110.1 . .
C40A C45A H45B 110.1 . .
H45A C45A H45B 108.4 . .
C45B C40B C41B 109(3) . .
C45B C40B H40C 109.8 . .
C41B C40B H40C 109.8 . .
C45B C40B H40D 109.8 . .
C41B C40B H40D 109.8 . .
H40C C40B H40D 108.2 . .
C40B C41B C42B 105(3) . .
C40B C41B H41C 110.7 . .
C42B C41B H41C 110.7 . .
C40B C41B H41D 110.7 . .
C42B C41B H41D 110.7 . .
H41C C41B H41D 108.8 . .
C43B C42B C41B 108(3) . .
C43B C42B H42C 110.0 . .
C41B C42B H42C 110.0 . .
C43B C42B H42D 110.0 . .
C41B C42B H42D 110.0 . .
H42C C42B H42D 108.4 . .
C42B C43B C44B 113(3) . .
C42B C43B H43C 109.0 . .
C44B C43B H43C 109.0 . .
C42B C43B H43D 109.0 . .
C44B C43B H43D 109.0 . .
H43C C43B H43D 107.8 . .
C45B C44B C43B 103(3) . .
C45B C44B H44C 111.2 . .
C43B C44B H44C 111.2 . .
C45B C44B H44D 111.2 . .
C43B C44B H44D 111.2 . .
H44C C44B H44D 109.2 . .
C40B C45B C44B 110(3) . .
C40B C45B H45C 109.6 . .
C44B C45B H45C 109.6 . .
C40B C45B H45D 109.6 . .
C44B C45B H45D 109.6 . .
H45C C45B H45D 108.1 . .
C65A C60A C61A 105(3) . .
C65A C60A H60A 110.8 . .
C61A C60A H60A 110.8 . .
C65A C60A H60B 110.8 . .
C61A C60A H60B 110.8 . .
H60A C60A H60B 108.8 . .
C62A C61A C60A 106(4) . .
C62A C61A H61A 110.5 . .
C60A C61A H61A 110.5 . .
C62A C61A H61B 110.5 . .
C60A C61A H61B 110.5 . .
H61A C61A H61B 108.7 . .
C63A C62A C61A 107(3) . .
C63A C62A H62A 110.4 . .
C61A C62A H62A 110.4 . .
C63A C62A H62B 110.4 . .
C61A C62A H62B 110.4 . .
H62A C62A H62B 108.6 . .
C62A C63A C64A 107(4) . .
C62A C63A H63A 110.4 . .
C64A C63A H63A 110.4 . .
C62A C63A H63B 110.4 . .
C64A C63A H63B 110.4 . .
H63A C63A H63B 108.6 . .
C65A C64A C63A 107(4) . .
C65A C64A H64A 110.3 . .
C63A C64A H64A 110.3 . .
C65A C64A H64B 110.3 . .
C63A C64A H64B 110.3 . .
H64A C64A H64B 108.5 . .
C64A C65A C60A 108(3) . .
C64A C65A H65A 110.2 . .
C60A C65A H65A 110.2 . .
C64A C65A H65B 110.2 . .
C60A C65A H65B 110.2 . .
H65A C65A H65B 108.5 . .
C65B C60B C61B 106(3) . .
C65B C60B H60C 110.6 . .
C61B C60B H60C 110.6 . .
C65B C60B H60D 110.6 . .
C61B C60B H60D 110.6 . .
H60C C60B H60D 108.8 . .
C60B C61B C62B 108(4) . .
C60B C61B H61C 110.1 . .
C62B C61B H61C 110.1 . .
C60B C61B H61D 110.1 . .
C62B C61B H61D 110.1 . .
H61C C61B H61D 108.4 . .
C61B C62B C63B 104(3) . .
C61B C62B H62C 111.0 . .
C63B C62B H62C 111.0 . .
C61B C62B H62D 111.0 . .
C63B C62B H62D 111.0 . .
H62C C62B H62D 109.0 . .
C64B C63B C62B 105(3) . .
C64B C63B H63C 110.8 . .
C62B C63B H63C 110.8 . .
C64B C63B H63D 110.8 . .
C62B C63B H63D 110.8 . .
H63C C63B H63D 108.9 . .
C65B C64B C63B 107(4) . .
C65B C64B H64C 110.2 . .
C63B C64B H64C 110.2 . .
C65B C64B H64D 110.2 . .
C63B C64B H64D 110.2 . .
H64C C64B H64D 108.5 . .
C60B C65B C64B 104(3) . .
C60B C65B H65C 110.9 . .
C64B C65B H65C 110.9 . .
C60B C65B H65D 110.9 . .
C64B C65B H65D 110.9 . .
H65C C65B H65D 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1A N101 2.082(17) .
Zn1A N161 2.085(14) 3_455
Zn1A I12A 2.520(5) .
Zn1A I11A 2.524(4) .
Zn1B N101 1.88(3) .
Zn1B N161 2.09(3) 3_455
Zn1B I11B 2.42(2) .
Zn1B I12B 2.52(2) .
Zn2A N141 1.996(15) .
Zn2A N111 2.060(18) .
Zn2A I22A 2.449(10) .
Zn2A I21A 2.598(12) .
Zn2B N111 2.12(2) .
Zn2B N141 2.183(16) .
Zn2B I21B 2.381(15) .
Zn2B I22B 2.448(17) .
Zn3A N201 2.123(16) .
Zn3A N151 2.141(15) .
Zn3A I31A 2.501(10) .
Zn3A I32A 2.502(9) .
Zn3B N151 1.85(2) .
Zn3B N201 2.10(2) .
Zn3B I32B 2.55(3) .
Zn3B I31B 2.57(2) .
Zn4A N241 2.066(14) .
Zn4A N211 2.109(17) .
Zn4A I41A 2.538(8) .
Zn4A I42A 2.538(7) .
Zn4B N211 2.13(3) .
Zn4B N241 2.15(3) .
Zn4B I42B 2.48(3) .
Zn4B I41B 2.49(2) .
Zn5 N121 2.070(13) 3_546
Zn5 N251 2.089(11) .
Zn5 I51B 2.407(12) .
Zn5 I52A 2.515(7) .
Zn5 I52B 2.524(9) .
Zn5 I51A 2.648(13) .
Zn6A N261 2.115(18) .
Zn6A N221 2.182(18) 3_445
Zn6A I62A 2.431(12) .
Zn6A I61A 2.447(19) .
Zn6B N221 1.950(17) 3_445
Zn6B N261 2.003(16) .
Zn6B I62B 2.565(14) .
Zn6B I61B 2.577(19) .
N101 C106 1.36(3) .
N101 C102 1.39(2) .
C102 C103 1.32(3) .
C102 H102 0.9500 .
C103 C104 1.38(3) .
C103 H103 0.9500 .
C104 C105 1.31(3) .
C104 C131 1.47(3) .
C105 C106 1.28(3) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C116 1.27(3) .
N111 C112 1.28(2) .
C112 C113 1.39(2) .
C112 H112 0.9500 .
C113 C114 1.34(3) .
C113 H113 0.9500 .
C114 C115 1.41(2) .
C114 C133 1.43(2) .
C115 C116 1.39(3) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C126 1.35(2) .
N121 C122 1.36(2) .
N121 Zn5 2.070(13) 3_454
C122 C123 1.39(3) .
C122 H122 0.9500 .
C123 C124 1.36(2) .
C123 H123 0.9500 .
C124 C125 1.35(2) .
C124 C135 1.48(2) .
C125 C126 1.40(2) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N132 1.32(2) .
C131 N136 1.33(2) .
N132 C133 1.37(2) .
C133 N134 1.35(2) .
N134 C135 1.36(2) .
C135 N136 1.29(2) .
N141 C142 1.34(2) .
N141 C146 1.36(2) .
C142 C143 1.37(2) .
C142 H142 0.9500 .
C143 C144 1.40(2) .
C143 H143 0.9500 .
C144 C145 1.36(2) .
C144 C171 1.46(2) .
C145 C146 1.37(2) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C152 1.33(2) .
N151 C156 1.38(3) .
C152 C153 1.37(2) .
C152 H152 0.9500 .
C153 C154 1.36(2) .
C153 H153 0.9500 .
C154 C155 1.40(2) .
C154 C173 1.44(2) .
C155 C156 1.38(3) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C162 1.35(2) .
N161 C166 1.35(2) .
N161 Zn1A 2.085(14) 3_545
N161 Zn1B 2.09(3) 3_545
C162 C163 1.37(2) .
C162 H162 0.9500 .
C163 C164 1.37(2) .
C163 H163 0.9500 .
C164 C165 1.37(2) .
C164 C175 1.49(2) .
C165 C166 1.37(3) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N176 1.33(2) .
C171 N172 1.361(17) .
N172 C173 1.349(19) .
C173 N174 1.38(2) .
N174 C175 1.28(2) .
C175 N176 1.35(2) .
N201 C202 1.21(3) .
N201 C206 1.31(2) .
C202 C203 1.41(4) .
C202 H202 0.9500 .
C203 C204 1.35(3) .
C203 H203 0.9500 .
C204 C205 1.37(2) .
C204 C231 1.51(2) .
C205 C206 1.39(2) .
C205 H205 0.9500 .
C206 H206 0.9500 .
N211 C212 1.20(3) .
N211 C216 1.26(3) .
C212 C213 1.46(4) .
C212 H212 0.9500 .
C213 C214 1.36(3) .
C213 H213 0.9500 .
C214 C215 1.36(2) .
C214 C233 1.46(2) .
C215 C216 1.39(3) .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 C226 1.27(3) .
N221 C222 1.35(2) .
N221 Zn6B 1.950(17) 3
N221 Zn6A 2.182(18) 3
C222 C223 1.38(2) .
C222 H222 0.9500 .
C223 C224 1.39(2) .
C223 H223 0.9500 .
C224 C225 1.33(2) .
C224 C235 1.513(19) .
C225 C226 1.45(3) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 N236 1.31(2) .
C231 N232 1.38(2) .
N232 C233 1.33(2) .
C233 N234 1.36(2) .
N234 C235 1.28(2) .
C235 N236 1.338(19) .
N241 C242 1.28(2) .
N241 C246 1.32(2) .
C242 C243 1.42(2) .
C242 H242 0.9500 .
C243 C244 1.38(2) .
C243 H243 0.9500 .
C244 C245 1.37(2) .
C244 C271 1.504(18) .
C245 C246 1.38(2) .
C245 H245 0.9500 .
C246 H246 0.9500 .
N251 C252 1.28(2) .
N251 C256 1.341(17) .
C252 C253 1.38(2) .
C252 H252 0.9500 .
C253 C254 1.34(2) .
C253 H253 0.9500 .
C254 C255 1.40(2) .
C254 C273 1.500(17) .
C255 C256 1.359(19) .
C255 H255 0.9500 .
C256 H256 0.9500 .
N261 C266 1.29(2) .
N261 C262 1.329(18) .
C262 C263 1.35(2) .
C262 H262 0.9500 .
C263 C264 1.36(2) .
C263 H263 0.9500 .
C264 C265 1.40(2) .
C264 C275 1.507(17) .
C265 C266 1.40(2) .
C265 H265 0.9500 .
C266 H266 0.9500 .
C271 N276 1.309(17) .
C271 N272 1.347(17) .
N272 C273 1.316(18) .
C273 N274 1.305(17) .
N274 C275 1.327(16) .
C275 N276 1.327(18) .
C301 N305 1.24(4) .
C301 N302 1.38(4) .
C301 C310 1.49(4) .
N302 C319 1.47(4) .
N302 C303 1.50(4) .
N305 C304 1.50(5) .
C303 C309 1.22(5) .
C303 C304 1.30(5) .
C304 C306 1.29(5) .
C306 C307 1.44(6) .
C306 H306 0.9500 .
C307 C308 1.39(6) .
C307 H307 0.9500 .
C308 C309 1.45(5) .
C308 H308 0.9500 .
C309 H309 0.9500 .
C310 N314 1.39(5) .
C310 N311 1.43(5) .
N311 C312 1.39(4) .
N314 C324 1.39(5) .
N314 C313 1.40(4) .
C312 C313 1.3900 .
C312 C315 1.3900 .
C313 C318 1.3900 .
C318 C317 1.3900 .
C318 H318 0.9500 .
C317 C316 1.3900 .
C317 H317 0.9500 .
C316 C315 1.3900 .
C316 H316 0.9500 .
C315 H315 0.9500 .
C319 C320 1.60(5) .
C319 H31A 0.9900 .
C319 H31B 0.9900 .
C320 C321 1.47(5) .
C320 H32A 0.9900 .
C320 H32B 0.9900 .
C321 C322 1.09(5) .
C321 H321 0.9500 .
C322 C323 1.43(6) .
C322 H322 0.9500 .
C323 C324 1.52(6) .
C323 H32C 0.9900 .
C323 H32D 0.9900 .
C324 H32E 0.9900 .
C324 H32F 0.9900 .
C70A C71A 1.54(3) .
C70A C75A 1.54(3) .
C70A H70A 0.9900 .
C70A H70B 0.9900 .
C71A C72A 1.54(3) .
C71A H71A 0.9900 .
C71A H71B 0.9900 .
C72A C73A 1.54(3) .
C72A H72A 0.9900 .
C72A H72B 0.9900 .
C73A C74A 1.54(3) .
C73A H73A 0.9900 .
C73A H73B 0.9900 .
C74A C75A 1.55(3) .
C74A H74A 0.9900 .
C74A H74B 0.9900 .
C75A H75A 0.9900 .
C75A H75B 0.9900 .
C70B C75B 1.54(3) .
C70B C71B 1.56(3) .
C70B H70C 0.9900 .
C70B H70D 0.9900 .
C71B C72B 1.54(3) .
C71B H71C 0.9900 .
C71B H71D 0.9900 .
C72B C73B 1.54(3) .
C72B H72C 0.9900 .
C72B H72D 0.9900 .
C73B C74B 1.52(3) .
C73B H73C 0.9900 .
C73B H73D 0.9900 .
C74B C75B 1.55(3) .
C74B H74C 0.9900 .
C74B H74D 0.9900 .
C75B H75C 0.9900 .
C75B H75D 0.9900 .
C70C C71C 1.52(3) .
C70C C75C 1.53(3) .
C70C H70E 0.9900 .
C70C H70F 0.9900 .
C71C C72C 1.52(3) .
C71C H71E 0.9900 .
C71C H71F 0.9900 .
C72C C73C 1.53(3) .
C72C H72E 0.9900 .
C72C H72F 0.9900 .
C73C C74C 1.53(3) .
C73C H73E 0.9900 .
C73C H73F 0.9900 .
C74C C75C 1.52(3) .
C74C H74E 0.9900 .
C74C H74F 0.9900 .
C75C H75E 0.9900 .
C75C H75F 0.9900 .
C70D C71D 1.54(3) .
C70D C75D 1.54(3) .
C70D H70G 0.9900 .
C70D H70H 0.9900 .
C71D C72D 1.52(3) .
C71D H71G 0.9900 .
C71D H71H 0.9900 .
C72D C73D 1.53(3) .
C72D H72G 0.9900 .
C72D H72H 0.9900 .
C73D C74D 1.52(3) .
C73D H73G 0.9900 .
C73D H73H 0.9900 .
C74D C75D 1.54(3) .
C74D H74G 0.9900 .
C74D H74H 0.9900 .
C75D H75G 0.9900 .
C75D H75H 0.9900 .
C70F C75F 1.52(3) .
C70F C71F 1.53(3) .
C70F H70K 0.9900 .
C70F H70L 0.9900 .
C71F C72F 1.53(3) .
C71F H71K 0.9900 .
C71F H71L 0.9900 .
C72F C73F 1.53(3) .
C72F H72K 0.9900 .
C72F H72L 0.9900 .
C73F C74F 1.53(3) .
C73F H73K 0.9900 .
C73F H73L 0.9900 .
C74F C75F 1.54(3) .
C74F H74K 0.9900 .
C74F H74L 0.9900 .
C75F H75K 0.9900 .
C75F H75L 0.9900 .
C70G C71G 1.55(3) .
C70G C75G 1.55(3) .
C70G H70M 0.9900 .
C70G H70N 0.9900 .
C71G C72G 1.55(3) .
C71G H71M 0.9900 .
C71G H71N 0.9900 .
C72G C73G 1.55(3) .
C72G H72M 0.9900 .
C72G H72N 0.9900 .
C73G C74G 1.55(3) .
C73G H73M 0.9900 .
C73G H73N 0.9900 .
C74G C75G 1.55(3) .
C74G H74M 0.9900 .
C74G H74N 0.9900 .
C75G H75M 0.9900 .
C75G H75N 0.9900 .
C70H C75H 1.53(3) .
C70H C71H 1.56(3) .
C70H H70O 0.9900 .
C70H H70P 0.9900 .
C71H C72H 1.53(3) .
C71H H71O 0.9900 .
C71H H71P 0.9900 .
C72H C73H 1.54(3) .
C72H H72O 0.9900 .
C72H H72P 0.9900 .
C73H C74H 1.52(3) .
C73H H73O 0.9900 .
C73H H73P 0.9900 .
C74H C75H 1.53(3) .
C74H H74O 0.9900 .
C74H H74P 0.9900 .
C75H H75O 0.9900 .
C75H H75P 0.9900 .
C70I C75I 1.54(3) .
C70I C71I 1.54(3) .
C70I H70Q 0.9900 .
C70I H70R 0.9900 .
C71I C72I 1.54(3) .
C71I H71Q 0.9900 .
C71I H71R 0.9900 .
C72I C73I 1.54(3) .
C72I H72Q 0.9900 .
C72I H72R 0.9900 .
C73I C74I 1.55(3) .
C73I H73Q 0.9900 .
C73I H73R 0.9900 .
C74I C75I 1.53(3) .
C74I H74Q 0.9900 .
C74I H74R 0.9900 .
C75I H75Q 0.9900 .
C75I H75R 0.9900 .
C70J C71J 1.54(3) .
C70J C75J 1.54(3) .
C70J H70S 0.9900 .
C70J H70T 0.9900 .
C71J C72J 1.55(3) .
C71J H71S 0.9900 .
C71J H71T 0.9900 .
C72J C73J 1.54(3) .
C72J H72S 0.9900 .
C72J H72T 0.9900 .
C73J C74J 1.55(3) .
C73J H73S 0.9900 .
C73J H73T 0.9900 .
C74J C75J 1.54(3) .
C74J H74S 0.9900 .
C74J H74T 0.9900 .
C75J H75S 0.9900 .
C75J H75T 0.9900 .
C70K C75K 1.52(3) .
C70K C71K 1.53(3) .
C70K H70U 0.9900 .
C70K H70V 0.9900 .
C71K C72K 1.53(3) .
C71K H71U 0.9900 .
C71K H71V 0.9900 .
C72K C73K 1.57(3) .
C72K H72U 0.9900 .
C72K H72V 0.9900 .
C73K C74K 1.53(3) .
C73K H73U 0.9900 .
C73K H73V 0.9900 .
C74K C75K 1.56(3) .
C74K H74U 0.9900 .
C74K H74V 0.9900 .
C75K H75U 0.9900 .
C75K H75V 0.9900 .
C70L C75L 1.53(3) .
C70L C71L 1.53(3) .
C70L H70W 0.9900 .
C70L H70X 0.9900 .
C71L C72L 1.55(3) .
C71L H71W 0.9900 .
C71L H71X 0.9900 .
C72L C73L 1.54(3) .
C72L H72W 0.9900 .
C72L H72X 0.9900 .
C73L C74L 1.54(3) .
C73L H73W 0.9900 .
C73L H73X 0.9900 .
C74L C75L 1.56(3) .
C74L H74W 0.9900 .
C74L H74X 0.9900 .
C75L H75W 0.9900 .
C75L H75X 0.9900 .
C50A C51A 1.514(19) 2_756
C50A C51A 1.514(19) .
C50A H50A 0.9900 .
C50A H50B 0.9900 .
C51A C52A 1.52(2) .
C51A H51A 0.9900 .
C51A H51B 0.9900 .
C52A C53A 1.507(19) .
C52A H52A 0.9900 .
C52A H52B 0.9900 .
C53A C52A 1.507(19) 2_756
C53A H53A 0.9900 .
C53A H53B 0.9900 .
C50B C51B 1.52(3) .
C50B C55B 1.53(3) .
C50B H50C 0.9900 .
C50B H50D 0.9900 .
C51B C52B 1.51(3) .
C51B H51C 0.9900 .
C51B H51D 0.9900 .
C52B C53B 1.51(3) .
C52B H52C 0.9900 .
C52B H52D 0.9900 .
C53B C54B 1.54(3) .
C53B H53C 0.9900 .
C53B H53D 0.9900 .
C54B C55B 1.55(3) .
C54B H54A 0.9900 .
C54B H54B 0.9900 .
C55B H55A 0.9900 .
C55B H55B 0.9900 .
C40A C41A 1.54(3) .
C40A C45A 1.54(3) .
C40A H40A 0.9900 .
C40A H40B 0.9900 .
C41A C42A 1.57(3) .
C41A H41A 0.9900 .
C41A H41B 0.9900 .
C42A C43A 1.54(3) .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
C43A C44A 1.54(3) .
C43A H43A 0.9900 .
C43A H43B 0.9900 .
C44A C45A 1.53(3) .
C44A H44A 0.9900 .
C44A H44B 0.9900 .
C45A H45A 0.9900 .
C45A H45B 0.9900 .
C40B C45B 1.54(3) .
C40B C41B 1.55(3) .
C40B H40C 0.9900 .
C40B H40D 0.9900 .
C41B C42B 1.57(3) .
C41B H41C 0.9900 .
C41B H41D 0.9900 .
C42B C43B 1.51(3) .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C43B C44B 1.55(3) .
C43B H43C 0.9900 .
C43B H43D 0.9900 .
C44B C45B 1.54(3) .
C44B H44C 0.9900 .
C44B H44D 0.9900 .
C45B H45C 0.9900 .
C45B H45D 0.9900 .
C60A C65A 1.55(3) .
C60A C61A 1.57(3) .
C60A H60A 0.9900 .
C60A H60B 0.9900 .
C61A C62A 1.56(3) .
C61A H61A 0.9900 .
C61A H61B 0.9900 .
C62A C63A 1.55(3) .
C62A H62A 0.9900 .
C62A H62B 0.9900 .
C63A C64A 1.56(3) .
C63A H63A 0.9900 .
C63A H63B 0.9900 .
C64A C65A 1.55(3) .
C64A H64A 0.9900 .
C64A H64B 0.9900 .
C65A H65A 0.9900 .
C65A H65B 0.9900 .
C60B C65B 1.54(3) .
C60B C61B 1.54(3) .
C60B H60C 0.9900 .
C60B H60D 0.9900 .
C61B C62B 1.56(3) .
C61B H61C 0.9900 .
C61B H61D 0.9900 .
C62B C63B 1.56(3) .
C62B H62C 0.9900 .
C62B H62D 0.9900 .
C63B C64B 1.56(3) .
C63B H63C 0.9900 .
C63B H63D 0.9900 .
C64B C65B 1.56(3) .
C64B H64C 0.9900 .
C64B H64D 0.9900 .
C65B H65C 0.9900 .
C65B H65D 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C102 H102 I11A 0.95 3.18 3.79(2) 123.4 .
C102 H102 I11B 0.95 3.14 3.77(3) 125.5 .
C112 H112 I21A 0.95 3.28 3.879(19) 122.6 .
C112 H112 I21B 0.95 3.16 3.816(19) 127.3 .
C116 H116 I22A 0.95 3.18 3.66(2) 113.6 .
C122 H122 I52A 0.95 3.21 3.75(2) 118.0 3_454
C122 H122 I52B 0.95 3.20 3.79(2) 122.0 3_454
C126 H126 I51B 0.95 3.08 3.691(19) 123.4 3_454
C142 H142 I22A 0.95 3.22 3.807(16) 122.1 .
C142 H142 I22B 0.95 3.05 3.652(18) 123.0 .
C143 H143 I11A 0.95 3.17 3.845(15) 129.4 3
C143 H143 I11B 0.95 3.27 3.904(19) 125.7 3
C146 H146 I32A 0.95 3.04 3.801(16) 138.7 4_646
C146 H146 I32B 0.95 3.03 3.79(2) 138.0 4_646
C152 H152 I12A 0.95 3.18 3.908(15) 134.6 3
C152 H152 I12B 0.95 2.90 3.60(2) 130.7 3
C155 H155 I22A 0.95 3.06 3.68(2) 124.4 4_646
C155 H155 I22B 0.95 3.13 3.67(2) 117.8 4_646
C156 H156 I22A 0.95 3.03 3.66(2) 125.0 4_646
C156 H156 I22B 0.95 3.04 3.61(3) 120.8 4_646
C162 H162 I11B 0.95 3.23 3.807(18) 120.9 3_545
C166 H166 I12A 0.95 3.10 3.67(2) 120.2 3_545
C202 H202 I32A 0.95 3.07 3.74(3) 128.3 .
C202 H202 I32B 0.95 2.93 3.68(3) 136.5 .
C206 H206 I31A 0.95 3.14 3.799(19) 128.0 .
C206 H206 I31B 0.95 3.25 3.80(2) 119.6 .
C216 H216 I41A 0.95 3.05 3.72(2) 129.2 .
C216 H216 I41B 0.95 3.09 3.81(3) 133.4 .
C222 H222 I61A 0.95 3.11 3.71(2) 122.2 3
C222 H222 I61B 0.95 3.28 3.91(2) 125.2 3
C226 H226 I62A 0.95 3.28 3.82(3) 117.6 3
C226 H226 I62B 0.95 3.22 3.69(3) 112.9 3
C242 H242 I41B 0.95 3.11 3.824(18) 132.9 .
C243 H243 N305 0.95 2.50 3.22(3) 132.3 .
C246 H246 I42A 0.95 3.05 3.72(2) 128.6 .
C246 H246 I42B 0.95 3.19 3.75(2) 119.7 .
C252 H252 I62A 0.95 3.06 3.63(2) 119.9 4_657
C252 H252 I62B 0.95 3.25 3.84(2) 122.3 4_657
C253 H253 I62A 0.95 3.07 3.60(2) 117.3 4_657
C253 H253 I62B 0.95 3.34 3.86(2) 116.4 4_657
C256 H256 I42A 0.95 3.20 3.836(15) 126.3 1_545
C256 H256 I42B 0.95 3.00 3.61(2) 123.5 1_545
C262 H262 I62A 0.95 3.15 3.766(17) 124.5 .
C262 H262 I62B 0.95 3.20 3.775(17) 120.7 .
C263 H263 I41A 0.95 3.06 3.826(15) 138.9 1_545
C263 H263 I41B 0.95 3.08 3.747(18) 128.4 1_545
C266 H266 I52A 0.95 3.05 3.924(18) 153.7 4_657
C266 H266 I52B 0.95 2.92 3.760(19) 147.9 4_657
C319 H31A N311 0.99 2.55 3.21(4) 124.4 .
C320 H32B I32A 0.99 3.32 4.16(3) 144.0 1_545
C324 H32E I52A 0.99 3.24 4.03(4) 138.2 4_657
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_4
N161 Zn1B N101 C106 47(3) 3_455 .
I11B Zn1B N101 C106 171(3) . .
I12B Zn1B N101 C106 -61(3) . .
N161 Zn1B N101 C102 -115.5(17) 3_455 .
I11B Zn1B N101 C102 8(2) . .
I12B Zn1B N101 C102 136.2(16) . .
C106 N101 C102 C103 13(4) . .
Zn1B N101 C102 C103 178.9(19) . .
Zn1A N101 C102 C103 -176.1(17) . .
N101 C102 C103 C104 -6(3) . .
C102 C103 C104 C105 3(4) . .
C102 C103 C104 C131 -179.7(19) . .
C103 C104 C105 C106 -9(6) . .
C131 C104 C105 C106 174(4) . .
C104 C105 C106 N101 19(7) . .
C102 N101 C106 C105 -19(6) . .
Zn1B N101 C106 C105 177(4) . .
Zn1A N101 C106 C105 170(4) . .
C116 N111 C112 C113 2(3) . .
Zn2A N111 C112 C113 -179.1(13) . .
Zn2B N111 C112 C113 -178.7(14) . .
N111 C112 C113 C114 8(3) . .
C112 C113 C114 C115 -14(3) . .
C112 C113 C114 C133 175.6(17) . .
C113 C114 C115 C116 13(3) . .
C133 C114 C115 C116 -177.0(19) . .
C112 N111 C116 C115 -4(3) . .
Zn2A N111 C116 C115 177.4(19) . .
Zn2B N111 C116 C115 177.3(18) . .
C114 C115 C116 N111 -4(4) . .
C126 N121 C122 C123 1(3) . .
Zn5 N121 C122 C123 -173.8(19) 3_454 .
N121 C122 C123 C124 -2(4) . .
C122 C123 C124 C125 3(3) . .
C122 C123 C124 C135 -179.3(19) . .
C123 C124 C125 C126 -3(3) . .
C135 C124 C125 C126 179.3(13) . .
C122 N121 C126 C125 -1(2) . .
Zn5 N121 C126 C125 173.3(11) 3_454 .
C124 C125 C126 N121 2(2) . .
C105 C104 C131 N132 -22(3) . .
C103 C104 C131 N132 160.7(18) . .
C105 C104 C131 N136 156(3) . .
C103 C104 C131 N136 -21(3) . .
N136 C131 N132 C133 2(2) . .
C104 C131 N132 C133 -179.3(15) . .
C131 N132 C133 N134 -1(2) . .
C131 N132 C133 C114 -174.1(15) . .
C113 C114 C133 N134 23(3) . .
C115 C114 C133 N134 -145.8(18) . .
C113 C114 C133 N132 -163.1(17) . .
C115 C114 C133 N132 28(3) . .
N132 C133 N134 C135 -1(2) . .
C114 C133 N134 C135 172.3(14) . .
C133 N134 C135 N136 2(2) . .
C133 N134 C135 C124 -175.8(12) . .
C125 C124 C135 N136 -168.3(14) . .
C123 C124 C135 N136 14(2) . .
C125 C124 C135 N134 9.4(19) . .
C123 C124 C135 N134 -168.6(17) . .
N134 C135 N136 C131 -1(2) . .
C124 C135 N136 C131 176.5(12) . .
N132 C131 N136 C135 -1(2) . .
C104 C131 N136 C135 -179.6(14) . .
C146 N141 C142 C143 -2(3) . .
Zn2A N141 C142 C143 177.3(15) . .
Zn2B N141 C142 C143 -172.4(15) . .
N141 C142 C143 C144 3(3) . .
C142 C143 C144 C145 -3(3) . .
C142 C143 C144 C171 176.2(16) . .
C143 C144 C145 C146 1(3) . .
C171 C144 C145 C146 -177.4(19) . .
C142 N141 C146 C145 1(3) . .
Zn2A N141 C146 C145 -178.5(17) . .
Zn2B N141 C146 C145 172.0(18) . .
C144 C145 C146 N141 0(4) . .
N201 Zn3B N151 C152 159.1(17) . .
I32B Zn3B N151 C152 41(2) . .
I31B Zn3B N151 C152 -92.9(19) . .
N201 Zn3B N151 C156 -20(3) . .
I32B Zn3B N151 C156 -138(2) . .
I31B Zn3B N151 C156 88(2) . .
C156 N151 C152 C153 -2(4) . .
Zn3B N151 C152 C153 179.1(17) . .
Zn3A N151 C152 C153 167.7(15) . .
N151 C152 C153 C154 3(3) . .
C152 C153 C154 C155 -1(3) . .
C152 C153 C154 C173 -176.4(18) . .
C153 C154 C155 C156 -1(5) . .
C173 C154 C155 C156 174(3) . .
C154 C155 C156 N151 3(6) . .
C152 N151 C156 C155 -1(5) . .
Zn3B N151 C156 C155 178(3) . .
Zn3A N151 C156 C155 -172(3) . .
C166 N161 C162 C163 -9(3) . .
Zn1A N161 C162 C163 174.6(15) 3_545 .
Zn1B N161 C162 C163 -178.1(17) 3_545 .
N161 C162 C163 C164 3(3) . .
C162 C163 C164 C165 0(3) . .
C162 C163 C164 C175 -178.3(19) . .
C163 C164 C165 C166 3(3) . .
C175 C164 C165 C166 -179(2) . .
C162 N161 C166 C165 11(3) . .
Zn1A N161 C166 C165 -172(2) 3_545 .
Zn1B N161 C166 C165 180(2) 3_545 .
C164 C165 C166 N161 -8(4) . .
C145 C144 C171 N176 -7(3) . .
C143 C144 C171 N176 174.7(16) . .
C145 C144 C171 N172 176.5(17) . .
C143 C144 C171 N172 -2(2) . .
N176 C171 N172 C173 4(2) . .
C144 C171 N172 C173 -178.9(15) . .
C171 N172 C173 N174 -2(3) . .
C171 N172 C173 C154 -178.1(15) . .
C153 C154 C173 N172 -11(3) . .
C155 C154 C173 N172 174(2) . .
C153 C154 C173 N174 172.8(19) . .
C155 C154 C173 N174 -2(3) . .
N172 C173 N174 C175 -1(3) . .
C154 C173 N174 C175 174.9(17) . .
C173 N174 C175 N176 3(3) . .
C173 N174 C175 C164 -170.7(16) . .
C163 C164 C175 N174 163.5(18) . .
C165 C164 C175 N174 -14(3) . .
C163 C164 C175 N176 -10(3) . .
C165 C164 C175 N176 171.9(19) . .
N172 C171 N176 C175 -3(2) . .
C144 C171 N176 C175 -179.7(15) . .
N174 C175 N176 C171 -1(3) . .
C164 C175 N176 C171 172.3(16) . .
C206 N201 C202 C203 -9(5) . .
Zn3B N201 C202 C203 161(3) . .
Zn3A N201 C202 C203 170(3) . .
N201 C202 C203 C204 7(6) . .
C202 C203 C204 C205 -1(4) . .
C202 C203 C204 C231 178(2) . .
C203 C204 C205 C206 -4(3) . .
C231 C204 C205 C206 177.6(14) . .
C202 N201 C206 C205 3(3) . .
Zn3B N201 C206 C205 -164.7(13) . .
Zn3A N201 C206 C205 -174.7(12) . .
C204 C205 C206 N201 3(2) . .
C216 N211 C212 C213 -5(6) . .
Zn4A N211 C212 C213 -176(4) . .
Zn4B N211 C212 C213 179(3) . .
N211 C212 C213 C214 9(7) . .
C212 C213 C214 C215 -8(6) . .
C212 C213 C214 C233 176(3) . .
C213 C214 C215 C216 4(4) . .
C233 C214 C215 C216 180(2) . .
C212 N211 C216 C215 1(5) . .
Zn4A N211 C216 C215 171(2) . .
Zn4B N211 C216 C215 177(3) . .
C214 C215 C216 N211 0(5) . .
C226 N221 C222 C223 0(3) . .
Zn6B N221 C222 C223 -178.3(12) 3 .
Zn6A N221 C222 C223 173.2(12) 3 .
N221 C222 C223 C224 2(2) . .
C222 C223 C224 C225 -5(3) . .
C222 C223 C224 C235 176.9(14) . .
C223 C224 C225 C226 6(4) . .
C235 C224 C225 C226 -176(2) . .
C222 N221 C226 C225 1(4) . .
Zn6B N221 C226 C225 179(3) 3 .
Zn6A N221 C226 C225 -173(3) 3 .
C224 C225 C226 N221 -4(5) . .
C203 C204 C231 N236 175(2) . .
C205 C204 C231 N236 -7(2) . .
C203 C204 C231 N232 -7(3) . .
C205 C204 C231 N232 171.2(14) . .
N236 C231 N232 C233 -1(2) . .
C204 C231 N232 C233 -179.0(13) . .
C231 N232 C233 N234 6(2) . .
C231 N232 C233 C214 -178.4(15) . .
C213 C214 C233 N232 -171(3) . .
C215 C214 C233 N232 13(3) . .
C213 C214 C233 N234 5(4) . .
C215 C214 C233 N234 -171(2) . .
N232 C233 N234 C235 -4(2) . .
C214 C233 N234 C235 -180.0(15) . .
C233 N234 C235 N236 -3(2) . .
C233 N234 C235 C224 176.8(13) . .
C225 C224 C235 N234 -19(2) . .
C223 C224 C235 N234 158.8(14) . .
C225 C224 C235 N236 160.6(19) . .
C223 C224 C235 N236 -22(2) . .
N232 C231 N236 C235 -4(2) . .
C204 C231 N236 C235 173.4(13) . .
N234 C235 N236 C231 7(2) . .
C224 C235 N236 C231 -172.9(12) . .
C246 N241 C242 C243 -3(3) . .
Zn4A N241 C242 C243 178.9(13) . .
Zn4B N241 C242 C243 178.8(16) . .
N241 C242 C243 C244 3(3) . .
C242 C243 C244 C245 -3(3) . .
C242 C243 C244 C271 172.7(16) . .
C243 C244 C245 C246 4(3) . .
C271 C244 C245 C246 -172(2) . .
C242 N241 C246 C245 3(4) . .
Zn4A N241 C246 C245 -178(2) . .
Zn4B N241 C246 C245 -179(2) . .
C244 C245 C246 N241 -4(4) . .
C256 N251 C252 C253 -2(5) . .
Zn5 N251 C252 C253 173(3) . .
N251 C252 C253 C254 2(5) . .
C252 C253 C254 C255 0(4) . .
C252 C253 C254 C273 177(2) . .
C253 C254 C255 C256 -1(3) . .
C273 C254 C255 C256 -178.6(16) . .
C252 N251 C256 C255 1(3) . .
Zn5 N251 C256 C255 -174.0(12) . .
C254 C255 C256 N251 1(3) . .
C266 N261 C262 C263 -5(3) . .
Zn6B N261 C262 C263 171.9(16) . .
Zn6A N261 C262 C263 172.5(17) . .
N261 C262 C263 C264 2(3) . .
C262 C263 C264 C265 2(3) . .
C262 C263 C264 C275 -178.8(17) . .
C263 C264 C265 C266 -2(3) . .
C275 C264 C265 C266 179.1(19) . .
C262 N261 C266 C265 5(4) . .
Zn6B N261 C266 C265 -172(2) . .
Zn6A N261 C266 C265 -171.9(19) . .
C264 C265 C266 N261 -2(4) . .
C245 C244 C271 N276 -172.6(18) . .
C243 C244 C271 N276 12(3) . .
C245 C244 C271 N272 7(3) . .
C243 C244 C271 N272 -168.9(16) . .
N276 C271 N272 C273 -6(2) . .
C244 C271 N272 C273 174.2(14) . .
C271 N272 C273 N274 5(3) . .
C271 N272 C273 C254 -175.7(14) . .
C253 C254 C273 N274 -177(2) . .
C255 C254 C273 N274 1(2) . .
C253 C254 C273 N272 3(3) . .
C255 C254 C273 N272 -179.0(16) . .
N272 C273 N274 C275 0(2) . .
C254 C273 N274 C275 -179.2(14) . .
C273 N274 C275 N276 -5(2) . .
C273 N274 C275 C264 176.0(13) . .
C263 C264 C275 N274 -3(2) . .
C265 C264 C275 N274 176.7(18) . .
C263 C264 C275 N276 178.1(17) . .
C265 C264 C275 N276 -3(2) . .
N272 C271 N276 C275 3(2) . .
C244 C271 N276 C275 -177.7(15) . .
N274 C275 N276 C271 3(2) . .
C264 C275 N276 C271 -177.6(13) . .
N305 C301 N302 C319 -173(3) . .
C310 C301 N302 C319 15(4) . .
N305 C301 N302 C303 -7(3) . .
C310 C301 N302 C303 -180(3) . .
N302 C301 N305 C304 8(3) . .
C310 C301 N305 C304 180(3) . .
C301 N302 C303 C309 172(4) . .
C319 N302 C303 C309 -22(5) . .
C301 N302 C303 C304 3(3) . .
C319 N302 C303 C304 169(3) . .
C309 C303 C304 C306 6(5) . .
N302 C303 C304 C306 176(3) . .
C309 C303 C304 N305 -169(4) . .
N302 C303 C304 N305 1(3) . .
C301 N305 C304 C306 180(3) . .
C301 N305 C304 C303 -5(3) . .
C303 C304 C306 C307 7(5) . .
N305 C304 C306 C307 -179(3) . .
C304 C306 C307 C308 -6(6) . .
C306 C307 C308 C309 -6(6) . .
C304 C303 C309 C308 -20(7) . .
N302 C303 C309 C308 172(4) . .
C307 C308 C309 C303 19(7) . .
N305 C301 C310 N314 52(5) . .
N302 C301 C310 N314 -136(3) . .
N305 C301 C310 N311 -117(3) . .
N302 C301 C310 N311 55(4) . .
N314 C310 N311 C312 0(4) . .
C301 C310 N311 C312 170(3) . .
N311 C310 N314 C324 -169(3) . .
C301 C310 N314 C324 22(6) . .
N311 C310 N314 C313 -4(4) . .
C301 C310 N314 C313 -174(3) . .
C310 N311 C312 C313 5(3) . .
C310 N311 C312 C315 -177(2) . .
N311 C312 C313 C318 179(3) . .
C315 C312 C313 C318 0.0 . .
N311 C312 C313 N314 -8(3) . .
C315 C312 C313 N314 174(3) . .
C324 N314 C313 C312 171(3) . .
C310 N314 C313 C312 7(3) . .
C324 N314 C313 C318 -16(5) . .
C310 N314 C313 C318 179(2) . .
C312 C313 C318 C317 0.0 . .
N314 C313 C318 C317 -172(3) . .
C313 C318 C317 C316 0.0 . .
C318 C317 C316 C315 0.0 . .
C317 C316 C315 C312 0.0 . .
N311 C312 C315 C316 -179(3) . .
C313 C312 C315 C316 0.0 . .
C301 N302 C319 C320 78(4) . .
C303 N302 C319 C320 -84(3) . .
N302 C319 C320 C321 -63(4) . .
C319 C320 C321 C322 91(7) . .
C320 C321 C322 C323 -157(5) . .
C321 C322 C323 C324 93(6) . .
C310 N314 C324 C323 74(5) . .
C313 N314 C324 C323 -86(5) . .
C322 C323 C324 N314 -60(5) . .
C75A C70A C71A C72A 12(12) . .
C70A C71A C72A C73A -66(9) . .
C71A C72A C73A C74A 49(11) . .
C72A C73A C74A C75A 14(13) . .
C71A C70A C75A C74A 51(11) . .
C73A C74A C75A C70A -67(9) . .
C75B C70B C71B C72B -52(8) . .
C70B C71B C72B C73B 60(7) . .
C71B C72B C73B C74B -70(7) . .
C72B C73B C74B C75B 60(7) . .
C71B C70B C75B C74B 50(9) . .
C73B C74B C75B C70B -50(8) . .
C75C C70C C71C C72C -12(9) . .
C70C C71C C72C C73C 60(8) . .
C71C C72C C73C C74C -41(8) . .
C72C C73C C74C C75C -20(8) . .
C73C C74C C75C C70C 69(7) . .
C71C C70C C75C C74C -49(8) . .
C75D C70D C71D C72D -33(10) . .
C70D C71D C72D C73D -33(10) . .
C71D C72D C73D C74D 74(6) . .
C72D C73D C74D C75D -37(8) . .
C71D C70D C75D C74D 69(8) . .
C73D C74D C75D C70D -30(9) . .
C75F C70F C71F C72F 48(10) . .
C70F C71F C72F C73F -4(9) . .
C71F C72F C73F C74F -50(8) . .
C72F C73F C74F C75F 64(9) . .
C71F C70F C75F C74F -35(12) . .
C73F C74F C75F C70F -20(11) . .
C75G C70G C71G C72G 82(5) . .
C70G C71G C72G C73G -36(9) . .
C71G C72G C73G C74G -39(10) . .
C72G C73G C74G C75G 76(7) . .
C71G C70G C75G C74G -44(10) . .
C73G C74G C75G C70G -29(10) . .
C75H C70H C71H C72H 26(11) . .
C70H C71H C72H C73H -74(7) . .
C71H C72H C73H C74H 47(9) . .
C72H C73H C74H C75H 20(10) . .
C73H C74H C75H C70H -68(8) . .
C71H C70H C75H C74H 41(11) . .
C75I C70I C71I C72I -68(9) . .
C70I C71I C72I C73I 58(8) . .
C71I C72I C73I C74I 6(9) . .
C72I C73I C74I C75I -65(7) . .
C73I C74I C75I C70I 55(11) . .
C71I C70I C75I C74I 8(12) . .
C75J C70J C71J C72J -75(8) . .
C70J C71J C72J C73J 33(22) . .
C71J C72J C73J C74J 35(22) . .
C72J C73J C74J C75J -71(9) . .
C71J C70J C75J C74J 38(22) . .
C73J C74J C75J C70J 30(22) . .
C75K C70K C71K C72K -59(4) . .
C70K C71K C72K C73K 61(4) . .
C71K C72K C73K C74K -62(5) . .
C72K C73K C74K C75K 57(5) . .
C71K C70K C75K C74K 52(5) . .
C73K C74K C75K C70K -49(5) . .
C75L C70L C71L C72L 57(9) . .
C70L C71L C72L C73L 2(11) . .
C71L C72L C73L C74L -58(9) . .
C72L C73L C74L C75L 50(10) . .
C71L C70L C75L C74L -65(9) . .
C73L C74L C75L C70L 10(11) . .
C51A C50A C51A C52A 26(3) 2_756 .
C50A C51A C52A C53A -51(6) . .
C51A C52A C53A C52A 25(3) . 2_756
C55B C50B C51B C52B -55(7) . .
C50B C51B C52B C53B 48(8) . .
C51B C52B C53B C54B -49(7) . .
C52B C53B C54B C55B 63(7) . .
C51B C50B C55B C54B 65(6) . .
C53B C54B C55B C50B -73(6) . .
C45A C40A C41A C42A 55(7) . .
C40A C41A C42A C43A -61(6) . .
C41A C42A C43A C44A 71(5) . .
C42A C43A C44A C45A -70(5) . .
C43A C44A C45A C40A 55(6) . .
C41A C40A C45A C44A -51(7) . .
C45B C40B C41B C42B -38(7) . .
C40B C41B C42B C43B 71(6) . .
C41B C42B C43B C44B -28(6) . .
C42B C43B C44B C45B -40(5) . .
C41B C40B C45B C44B -32(7) . .
C43B C44B C45B C40B 74(5) . .
C65A C60A C61A C62A 78(7) . .
C60A C61A C62A C63A -52(11) . .
C61A C62A C63A C64A -19(12) . .
C62A C63A C64A C65A 74(8) . .
C63A C64A C65A C60A -49(11) . .
C61A C60A C65A C64A -23(12) . .
C65B C60B C61B C62B -47(10) . .
C60B C61B C62B C63B 80(6) . .
C61B C62B C63B C64B -25(9) . .
C62B C63B C64B C65B -48(9) . .
C61B C60B C65B C64B -27(10) . .
C63B C64B C65B C60B 81(6) . .
