#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/96/1519636.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_1519636
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            'C84.5 H64 I12.04 N24 S0.5 Zn6'
_chemical_formula_weight         3351.45
_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                 102.403(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.8299(7)
_cell_length_b                   14.9133(2)
_cell_length_c                   31.5387(6)
_cell_measurement_reflns_used    10482
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.1650
_cell_measurement_theta_min      4.2550
_cell_volume                     15999.8(5)
_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_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2332
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_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  0.0259
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            72731
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.481
_diffrn_reflns_theta_min         3.236
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.568
_exptl_absorpt_correction_T_max  0.366
_exptl_absorpt_correction_T_min  0.158
_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            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       block
_exptl_crystal_F_000             6260
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.291
_refine_ls_abs_structure_details
;
 Flack x determined using 8509 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.046(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1521
_refine_ls_number_reflns         30478
_refine_ls_number_restraints     434
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0598
_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)+(0.1321P)²+1.3402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2036
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.872
_reflns_number_gt                23610
_reflns_number_total             30478
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc01681a2.cif
_cod_data_source_block           itami_minor_R
_cod_depositor_comments
'Adding full bibliography for 1519634--1519639.cif.'
_cod_original_formula_sum        'C84.50 H64 I12.04 N24 S0.50 Zn6'
_cod_database_code               1519636
#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   0.185
_shelx_estimated_absorpt_t_max   0.272
#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 1.17160(15) 0.3765(4) 0.52205(16) 0.0671(12) Uani 0.628(14) 1 d . . P A
1
I11A I 1.23359(11) 0.4669(2) 0.54588(10) 0.0884(10) Uani 0.628(14) 1 d . . P A
1
I12A I 1.12596(12) 0.3964(3) 0.44794(12) 0.1084(12) Uani 0.628(14) 1 d . . P A
1
I21A I 0.8576(2) 0.1443(6) 0.7581(3) 0.0997(17) Uani 0.50(3) 1 d . . P B 1
I22A I 0.8937(3) -0.0102(5) 0.6516(2) 0.1042(18) Uani 0.50(3) 1 d . . P B 1
Zn3A Zn 1.0792(4) -0.3830(8) 0.3461(4) 0.078(2) Uani 0.54(3) 1 d . . P C 1
I31A I 1.1132(2) -0.5079(3) 0.3165(2) 0.1077(19) Uani 0.54(3) 1 d . . P C 1
I32A I 1.0177(2) -0.4008(6) 0.37872(17) 0.1070(18) Uani 0.54(3) 1 d . . P C 1
Zn4A Zn 1.1695(5) 0.0878(11) 0.0185(4) 0.054(3) Uani 0.291(17) 1 d . . P D 1
I41A I 1.1225(2) 0.0675(4) -0.05359(16) 0.0652(16) Uani 0.291(17) 1 d . . P D 1
I42A I 1.2304(3) -0.0071(4) 0.04302(18) 0.0626(15) Uani 0.291(17) 1 d . . P D 1
I52A I 1.3513(2) 0.8142(11) 0.2595(3) 0.140(4) Uani 0.509(2) 1 d . . P E 1
I51A I 1.39286(13) 0.9737(2) 0.14814(11) 0.1001(11) Uani 0.509(2) 1 d . . P E 1
Zn6A Zn 1.07682(19) 0.8470(3) 0.84698(18) 0.0642(13) Uani 0.591(12) 1 d . . P F
1
I61A I 1.11039(17) 0.96853(16) 0.81301(14) 0.0958(12) Uani 0.591(12) 1 d . . P
F 1
I62A I 1.01679(15) 0.8646(2) 0.87962(12) 0.0826(10) Uani 0.591(12) 1 d . . P F
1
Zn1B Zn 1.1873(7) 0.3762(9) 0.5364(8) 0.150(7) Uani 0.372(14) 1 d . . P A 2
I11B I 1.2503(5) 0.4521(8) 0.5668(8) 0.203(7) Uani 0.372(14) 1 d . . P A 2
I12B I 1.1443(7) 0.4187(8) 0.4588(5) 0.198(7) Uani 0.372(14) 1 d . . P A 2
I21B I 0.8505(3) 0.1632(9) 0.7655(3) 0.098(2) Uani 0.50(3) 1 d . . P B 2
I22B I 0.8853(5) -0.0044(5) 0.6611(6) 0.137(4) Uani 0.50(3) 1 d . . P B 2
Zn3B Zn 1.0851(6) -0.3845(10) 0.3410(6) 0.124(7) Uani 0.46(3) 1 d . . P C 2
I31B I 1.1249(7) -0.4977(7) 0.3072(5) 0.169(5) Uani 0.46(3) 1 d . . P C 2
I32B I 1.0264(5) -0.4167(10) 0.3709(5) 0.132(4) Uani 0.46(3) 1 d . . P C 2
Zn4B Zn 1.1780(3) 0.0828(5) 0.0280(3) 0.0752(17) Uani 0.709(17) 1 d . . P D 2
I41B I 1.1377(3) 0.0494(3) -0.0477(2) 0.1032(16) Uani 0.709(17) 1 d . . P D 2
I42B I 1.2435(2) 0.0055(3) 0.0576(3) 0.1050(18) Uani 0.709(17) 1 d . . P D 2
I51B I 1.37991(9) 0.97242(19) 0.16537(12) 0.0911(10) Uani 0.509(2) 1 d . . P E
2
I52B I 1.3537(3) 0.8020(10) 0.2621(3) 0.130(3) Uani 0.509(2) 1 d . . P E 2
Zn6B Zn 1.0920(3) 0.8523(5) 0.8373(3) 0.067(2) Uani 0.409(12) 1 d . . P F 2
I61B I 1.1327(3) 0.9590(3) 0.80332(15) 0.103(2) Uani 0.409(12) 1 d . . P F 2
I62B I 1.0323(2) 0.8902(4) 0.8675(2) 0.087(2) Uani 0.409(12) 1 d . . P F 2
Zn2 Zn 0.87479(6) 0.13859(16) 0.69006(7) 0.0842(7) Uani 1 1 d . . . . .
Zn5 Zn 1.37369(5) 0.82400(16) 0.18948(7) 0.0816(6) Uani 1 1 d . . . . .
N101 N 1.1418(4) 0.3915(11) 0.5712(5) 0.088(4) Uani 1 1 d . . . . .
C102 C 1.1087(8) 0.353(2) 0.5672(10) 0.158(13) Uani 1 1 d . . . . .
H102 H 1.1010 0.3123 0.5436 0.189 Uiso 1 1 calc R U . . .
C103 C 1.0822(7) 0.366(2) 0.5957(9) 0.142(11) Uani 1 1 d . . . . .
H103 H 1.0569 0.3393 0.5901 0.171 Uiso 1 1 calc R U . . .
C104 C 1.0951(4) 0.4193(11) 0.6313(5) 0.073(3) Uani 1 1 d . . . . .
C105 C 1.1324(6) 0.4607(15) 0.6375(8) 0.105(6) Uani 1 1 d . . . . .
H105 H 1.1422 0.4982 0.6617 0.126 Uiso 1 1 calc R U . . .
C106 C 1.1532(6) 0.4437(15) 0.6068(8) 0.109(7) Uani 1 1 d . . . . .
H106 H 1.1783 0.4712 0.6105 0.130 Uiso 1 1 calc R U . . .
N111 N 0.9224(4) 0.2201(10) 0.6926(5) 0.080(4) Uani 1 1 d . . . . .
C112 C 0.9399(8) 0.226(2) 0.6596(9) 0.156(14) Uani 1 1 d . . . . .
H112 H 0.9301 0.1891 0.6352 0.188 Uiso 1 1 calc R U . . .
C113 C 0.9706(7) 0.280(2) 0.6574(7) 0.136(11) Uani 1 1 d . . . . .
H113 H 0.9806 0.2830 0.6317 0.163 Uiso 1 1 calc R U . . .
C114 C 0.9871(4) 0.3310(10) 0.6931(4) 0.065(3) Uani 1 1 d . . . . .
C115 C 0.9681(4) 0.3290(11) 0.7276(5) 0.078(4) Uani 1 1 d . . . . .
H115 H 0.9774 0.3663 0.7521 0.093 Uiso 1 1 calc R U . . .
C116 C 0.9355(5) 0.2733(12) 0.7273(5) 0.080(4) Uani 1 1 d . . . . .
H116 H 0.9229 0.2732 0.7511 0.095 Uiso 1 1 calc R U . . .
N121 N 1.0691(5) 0.7442(10) 0.7992(4) 0.087(4) Uani 1 1 d . . . . .
C122 C 1.0391(4) 0.6931(10) 0.7944(4) 0.081(5) Uani 1 1 d . . . . .
H122 H 1.0196 0.7083 0.8101 0.097 Uiso 1 1 calc R U . . .
C123 C 1.0323(4) 0.6174(10) 0.7683(5) 0.072(4) Uani 1 1 d . . . . .
H123 H 1.0093 0.5820 0.7668 0.087 Uiso 1 1 calc R U . . .
C124 C 1.0590(4) 0.5958(10) 0.7455(4) 0.073(4) Uani 1 1 d . . . . .
C125 C 1.0912(6) 0.6505(13) 0.7485(6) 0.095(5) Uani 1 1 d . . . . .
H125 H 1.1105 0.6398 0.7319 0.114 Uiso 1 1 calc R U . . .
C131 C 1.0698(4) 0.4343(10) 0.6620(4) 0.069(3) Uani 1 1 d . . . . .
C126 C 1.0940(7) 0.7231(15) 0.7772(6) 0.116(8) Uani 1 1 d . . . . .
H126 H 1.1167 0.7597 0.7805 0.139 Uiso 1 1 calc R U . . .
N132 N 1.0411(3) 0.3760(9) 0.6623(4) 0.075(3) Uani 1 1 d . . . . .
C133 C 1.0203(3) 0.3924(10) 0.6922(5) 0.067(3) Uani 1 1 d . . . . .
N134 N 1.0260(3) 0.4584(8) 0.7212(3) 0.062(2) Uani 1 1 d . . . . .
C135 C 1.0543(3) 0.5157(9) 0.7165(4) 0.059(3) Uani 1 1 d . . . . .
N136 N 1.0776(3) 0.5061(8) 0.6882(4) 0.065(3) Uani 1 1 d . . . . .
N141 N 1.3324(3) -0.2961(8) 0.6451(4) 0.074(3) Uani 1 1 d . . . . .
C142 C 1.3120(4) -0.3393(10) 0.6086(5) 0.084(5) Uani 1 1 d . . . . .
H142 H 1.3188 -0.3994 0.6033 0.101 Uiso 1 1 calc R U . . .
C143 C 1.2826(4) -0.2984(10) 0.5801(5) 0.079(4) Uani 1 1 d . . . . .
H143 H 1.2679 -0.3307 0.5561 0.095 Uiso 1 1 calc R U . . .
C144 C 1.2742(3) -0.2105(9) 0.5861(4) 0.061(3) Uani 1 1 d . . . . .
C145 C 1.2951(5) -0.1656(11) 0.6219(5) 0.087(5) Uani 1 1 d . . . . .
H145 H 1.2896 -0.1046 0.6267 0.105 Uiso 1 1 calc R U . . .
C146 C 1.3244(4) -0.2110(10) 0.6508(5) 0.081(4) Uani 1 1 d . . . . .
H146 H 1.3390 -0.1799 0.6753 0.097 Uiso 1 1 calc R U . . .
N151 N 1.1210(5) -0.3174(8) 0.3926(4) 0.096(5) Uani 1 1 d . . . . .
C152 C 1.1493(5) -0.3575(12) 0.4196(5) 0.089(5) Uani 1 1 d . . . . .
H152 H 1.1534 -0.4197 0.4158 0.107 Uiso 1 1 calc R U . . .
C153 C 1.1742(5) -0.3119(9) 0.4543(4) 0.075(4) Uani 1 1 d . . . . .
H153 H 1.1954 -0.3422 0.4727 0.090 Uiso 1 1 calc R U . . .
C154 C 1.1672(4) -0.2246(9) 0.4606(5) 0.070(4) Uani 1 1 d . . . . .
C155 C 1.1371(7) -0.1815(12) 0.4325(7) 0.139(11) Uani 1 1 d . . . . .
H155 H 1.1337 -0.1184 0.4340 0.166 Uiso 1 1 calc R U . . .
C156 C 1.1119(7) -0.2329(12) 0.4019(8) 0.169(15) Uani 1 1 d . . . . .
H156 H 1.0876 -0.2079 0.3872 0.203 Uiso 1 1 calc R U . . .
N161 N 1.1857(4) 0.2397(10) 0.5279(5) 0.081(3) Uani 1 1 d . . . . .
C162 C 1.1617(7) 0.1841(13) 0.5042(7) 0.108(6) Uani 1 1 d . . . . .
H162 H 1.1392 0.2077 0.4848 0.129 Uiso 1 1 calc R U . . .
C163 C 1.1668(6) 0.0941(12) 0.5056(7) 0.105(7) Uani 1 1 d . . . . .
H163 H 1.1479 0.0571 0.4875 0.125 Uiso 1 1 calc R U . . .
C164 C 1.1982(4) 0.0556(10) 0.5322(5) 0.068(3) Uani 1 1 d . . . . .
C165 C 1.2252(4) 0.1147(11) 0.5581(6) 0.081(4) Uani 1 1 d . . . . .
H165 H 1.2485 0.0934 0.5768 0.097 Uiso 1 1 calc R U . . .
C166 C 1.2156(5) 0.2093(13) 0.5546(7) 0.093(5) Uani 1 1 d . . . . .
H166 H 1.2322 0.2503 0.5731 0.111 Uiso 1 1 calc R U . . .
C171 C 1.2422(4) -0.1646(9) 0.5548(4) 0.060(3) Uani 1 1 d . . . . .
N172 N 1.2217(3) -0.2163(7) 0.5222(3) 0.058(2) Uani 1 1 d . . . . .
C173 C 1.1917(4) -0.1727(8) 0.4966(4) 0.059(3) Uani 1 1 d . . . . .
N174 N 1.1822(3) -0.0865(7) 0.5000(4) 0.062(2) Uani 1 1 d . . . . .
C175 C 1.2066(3) -0.0428(9) 0.5322(4) 0.060(3) Uani 1 1 d . . . . .
N176 N 1.2359(3) -0.0765(7) 0.5613(4) 0.063(2) Uani 1 1 d . . . . .
N201 N 1.0702(4) -0.2806(9) 0.2994(4) 0.081(4) Uani 1 1 d . . . . .
C202 C 1.0973(5) -0.2602(12) 0.2763(6) 0.091(5) Uani 1 1 d . . . . .
H202 H 1.1198 -0.2976 0.2790 0.110 Uiso 1 1 calc R U . . .
C203 C 1.0936(5) -0.1853(12) 0.2484(6) 0.086(4) Uani 1 1 d . . . . .
H203 H 1.1133 -0.1713 0.2328 0.103 Uiso 1 1 calc R U . . .
C204 C 1.0600(3) -0.1325(9) 0.2447(4) 0.058(3) Uani 1 1 d . . . . .
C205 C 1.0309(4) -0.1561(10) 0.2684(4) 0.068(3) Uani 1 1 d . . . . .
H205 H 1.0076 -0.1212 0.2653 0.081 Uiso 1 1 calc R U . . .
C206 C 1.0362(4) -0.2285(12) 0.2955(5) 0.078(4) Uani 1 1 d . . . . .
H206 H 1.0170 -0.2433 0.3116 0.093 Uiso 1 1 calc R U . . .
N211 N 1.1409(3) 0.0671(8) 0.0699(4) 0.068(3) Uani 1 1 d . . . . .
C212 C 1.1051(4) 0.0994(15) 0.0633(5) 0.092(5) Uani 1 1 d . . . . .
H212 H 1.0956 0.1338 0.0379 0.110 Uiso 1 1 calc R U . . .
C213 C 1.0807(4) 0.0852(15) 0.0919(4) 0.089(5) Uani 1 1 d . . . . .
H213 H 1.0546 0.1074 0.0852 0.107 Uiso 1 1 calc R U . . .
C214 C 1.0939(3) 0.0401(9) 0.1291(4) 0.059(3) Uani 1 1 d . . . . .
C215 C 1.1317(4) 0.0107(11) 0.1374(4) 0.072(3) Uani 1 1 d . . . . .
H215 H 1.1425 -0.0198 0.1638 0.087 Uiso 1 1 calc R U . . .
C216 C 1.1548(4) 0.0260(13) 0.1066(5) 0.083(4) Uani 1 1 d . . . . .
H216 H 1.1813 0.0058 0.1126 0.099 Uiso 1 1 calc R U . . .
N221 N 0.9231(3) 0.2432(8) 0.1926(3) 0.062(3) Uani 1 1 d . . . . .
C222 C 0.9383(4) 0.1938(12) 0.2252(5) 0.075(4) Uani 1 1 d . . . . .
H222 H 0.9274 0.1981 0.2503 0.090 Uiso 1 1 calc R U . . .
C223 C 0.9687(4) 0.1354(11) 0.2266(5) 0.072(4) Uani 1 1 d . . . . .
H223 H 0.9771 0.0971 0.2509 0.087 Uiso 1 1 calc R U . . .
C224 C 0.9865(3) 0.1334(9) 0.1930(4) 0.056(3) Uani 1 1 d . . . . .
C225 C 0.9704(7) 0.184(2) 0.1572(7) 0.146(13) Uani 1 1 d . . . . .
H225 H 0.9799 0.1799 0.1312 0.176 Uiso 1 1 calc R U . . .
C226 C 0.9400(7) 0.2422(19) 0.1601(7) 0.143(12) Uani 1 1 d . . . . .
H226 H 0.9311 0.2832 0.1370 0.172 Uiso 1 1 calc R U . . .
C231 C 1.0544(3) -0.0503(9) 0.2167(3) 0.052(2) Uani 1 1 d . . . . .
N232 N 1.0771(3) -0.0428(8) 0.1894(3) 0.058(2) Uani 1 1 d . . . . .
C233 C 1.0690(3) 0.0264(8) 0.1616(4) 0.055(2) Uani 1 1 d . . . . .
N234 N 1.0398(2) 0.0847(8) 0.1608(3) 0.058(2) Uani 1 1 d . . . . .
C235 C 1.0199(3) 0.0719(8) 0.1917(3) 0.051(2) Uani 1 1 d . . . . .
N236 N 1.0262(3) 0.0060(7) 0.2209(3) 0.053(2) Uani 1 1 d . . . . .
N241 N 1.3326(3) 0.7583(8) 0.1429(3) 0.064(3) Uani 1 1 d . . . . .
C242 C 1.3120(3) 0.8008(10) 0.1080(4) 0.063(3) Uani 1 1 d . . . . .
H242 H 1.3180 0.8618 0.1035 0.076 Uiso 1 1 calc R U . . .
C243 C 1.2825(3) 0.7592(9) 0.0781(4) 0.059(3) Uani 1 1 d . . . . .
H243 H 1.2683 0.7913 0.0537 0.071 Uiso 1 1 calc R U . . .
C244 C 1.2737(3) 0.6695(8) 0.0843(4) 0.056(3) Uani 1 1 d . . . . .
C245 C 1.2958(4) 0.6264(9) 0.1196(4) 0.075(4) Uani 1 1 d . . . . .
H245 H 1.2920 0.5645 0.1244 0.090 Uiso 1 1 calc R U . . .
C246 C 1.3240(5) 0.6760(11) 0.1481(5) 0.088(5) Uani 1 1 d . . . . .
H246 H 1.3380 0.6465 0.1735 0.105 Uiso 1 1 calc R U . . .
N251 N 1.1857(3) 0.2212(8) 0.0286(4) 0.066(3) Uani 1 1 d . . . . .
C252 C 1.2159(5) 0.2588(10) 0.0556(6) 0.088(5) Uani 1 1 d . . . . .
H252 H 1.2346 0.2210 0.0735 0.105 Uiso 1 1 calc R U . . .
C253 C 1.2213(5) 0.3486(10) 0.0586(6) 0.088(5) Uani 1 1 d . . . . .
H253 H 1.2420 0.3719 0.0805 0.105 Uiso 1 1 calc R U . . .
C254 C 1.1983(3) 0.4056(9) 0.0320(4) 0.056(2) Uani 1 1 d . . . . .
C255 C 1.1664(4) 0.3684(10) 0.0025(4) 0.067(3) Uani 1 1 d . . . . .
H255 H 1.1487 0.4062 -0.0167 0.081 Uiso 1 1 calc R U . . .
N261 N 1.1208(4) 0.7804(9) -0.1083(4) 0.083(4) Uani 1 1 d . . . . .
C256 C 1.1608(4) 0.2775(9) 0.0013(5) 0.070(3) Uani 1 1 d . . . . .
H256 H 1.1392 0.2529 -0.0190 0.084 Uiso 1 1 calc R U . . .
C262 C 1.1527(5) 0.8186(10) -0.0836(4) 0.080(4) Uani 1 1 d . . . . .
H262 H 1.1598 0.8772 -0.0908 0.096 Uiso 1 1 calc R U . . .
C263 C 1.1751(5) 0.7769(11) -0.0489(5) 0.082(4) Uani 1 1 d . . . . .
H263 H 1.1964 0.8078 -0.0309 0.098 Uiso 1 1 calc R U . . .
C264 C 1.1667(3) 0.6876(8) -0.0396(4) 0.054(2) Uani 1 1 d . . . . .
C265 C 1.1353(5) 0.6488(11) -0.0675(6) 0.095(6) Uani 1 1 d . . . . .
H265 H 1.1276 0.5891 -0.0627 0.114 Uiso 1 1 calc R U . . .
C271 C 1.2411(3) 0.6246(8) 0.0537(4) 0.052(2) Uani 1 1 d . . . . .
C266 C 1.1151(5) 0.6963(12) -0.1022(6) 0.099(6) Uani 1 1 d . . . . .
H266 H 1.0958 0.6658 -0.1230 0.119 Uiso 1 1 calc R U . . .
N272 N 1.2347(3) 0.5391(7) 0.0590(3) 0.053(2) Uani 1 1 d . . . . .
C273 C 1.2046(3) 0.5032(8) 0.0303(3) 0.051(2) Uani 1 1 d . . . . .
N274 N 1.1808(3) 0.5509(7) 0.0004(3) 0.054(2) Uani 1 1 d . . . . .
C275 C 1.1906(3) 0.6349(8) -0.0031(4) 0.052(2) Uani 1 1 d . . . . .
N276 N 1.2210(3) 0.6761(7) 0.0224(3) 0.055(2) Uani 1 1 d . . . . .
S301 S 0.5749(3) 0.0908(8) 0.2001(3) 0.054(2) Uani 0.222(4) 1 d D U P G 1
C302 C 0.6038(12) 0.014(2) 0.1802(12) 0.055(7) Uani 0.222(4) 1 d D U P G 1
C303 C 0.6172(12) 0.054(2) 0.1472(11) 0.053(7) Uani 0.222(4) 1 d D U P G 1
C304 C 0.6071(12) 0.148(2) 0.1398(13) 0.057(7) Uani 0.222(4) 1 d D U P G 1
C305 C 0.5797(14) 0.164(3) 0.1627(14) 0.064(8) Uani 0.222(4) 1 d D U P G 1
H305 H 0.5636 0.2158 0.1575 0.077 Uiso 0.222(4) 1 calc R U P G 1
C306 C 0.6243(7) 0.2079(16) 0.1114(6) 0.072(3) Uani 0.222(4) 1 d DG U P G 1
C307 C 0.6622(7) 0.2417(18) 0.1246(6) 0.072(3) Uani 0.222(4) 1 d DG U P G 1
C308 C 0.6776(6) 0.2978(17) 0.0972(8) 0.072(3) Uani 0.222(4) 1 d DG U P G 1
H308 H 0.7035 0.3209 0.1063 0.087 Uiso 0.222(4) 1 calc R U P G 1
C309 C 0.6551(6) 0.3199(15) 0.0566(7) 0.072(3) Uani 0.222(4) 1 d DG U P G 1
H309 H 0.6657 0.3582 0.0378 0.087 Uiso 0.222(4) 1 calc R U P G 1
C310 C 0.6173(6) 0.2860(12) 0.0433(5) 0.065(7) Uani 0.222(4) 1 d DG U P G 1
C311 C 0.6019(6) 0.2300(12) 0.0707(6) 0.072(3) Uani 0.222(4) 1 d DG U P G 1
C312 C 0.5640(6) 0.1961(16) 0.0575(8) 0.072(3) Uani 0.222(4) 1 d DG U P G 1
H312 H 0.5535 0.1578 0.0762 0.087 Uiso 0.222(4) 1 calc R U P G 1
C313 C 0.5416(6) 0.2182(19) 0.0169(8) 0.072(3) Uani 0.222(4) 1 d DG U P G 1
H313 H 0.5157 0.1951 0.0078 0.087 Uiso 0.222(4) 1 calc R U P G 1
C314 C 0.5570(7) 0.2743(19) -0.0105(6) 0.072(3) Uani 0.222(4) 1 d DG U P G 1
H314 H 0.5416 0.2894 -0.0383 0.087 Uiso 0.222(4) 1 calc R U P G 1
C315 C 0.5948(7) 0.3081(16) 0.0027(6) 0.072(3) Uani 0.222(4) 1 d DG U P G 1
H315 H 0.6054 0.3464 -0.0160 0.087 Uiso 0.222(4) 1 calc R U P G 1
C316 C 0.6068(18) -0.080(3) 0.1985(15) 0.074(13) Uani 0.222(4) 1 d D U P G 1
H419 H 0.5932 -0.0834 0.2226 0.110 Uiso 0.222(4) 1 calc R U P G 1
H420 H 0.5947 -0.1226 0.1758 0.110 Uiso 0.222(4) 1 calc R U P G 1
H421 H 0.6345 -0.0960 0.2091 0.110 Uiso 0.222(4) 1 calc R U P G 1
C317 C 0.6463(16) 0.014(3) 0.1230(16) 0.072(12) Uani 0.222(4) 1 d D U P G 1
H440 H 0.6509 0.0567 0.1009 0.107 Uiso 0.222(4) 1 calc R U P G 1
H441 H 0.6712 0.0018 0.1434 0.107 Uiso 0.222(4) 1 calc R U P G 1
H442 H 0.6357 -0.0418 0.1089 0.107 Uiso 0.222(4) 1 calc R U P G 1
C318 C 0.6859(14) 0.229(4) 0.1699(10) 0.075(9) Uani 0.222(4) 1 d D U P G 1
H318 H 0.6753 0.1771 0.1838 0.090 Uiso 0.222(4) 1 calc R U P G 1
C319 C 0.7294(13) 0.211(5) 0.1687(18) 0.088(15) Uani 0.222(4) 1 d D U P G 1
H422 H 0.7447 0.2033 0.1983 0.132 Uiso 0.222(4) 1 calc R U P G 1
H423 H 0.7312 0.1572 0.1517 0.132 Uiso 0.222(4) 1 calc R U P G 1
H424 H 0.7398 0.2627 0.1553 0.132 Uiso 0.222(4) 1 calc R U P G 1
C320 C 0.6837(17) 0.315(4) 0.1969(15) 0.078(13) Uani 0.222(4) 1 d D U P G 1
H425 H 0.6992 0.3070 0.2265 0.117 Uiso 0.222(4) 1 calc R U P G 1
H426 H 0.6942 0.3663 0.1833 0.117 Uiso 0.222(4) 1 calc R U P G 1
H427 H 0.6563 0.3274 0.1980 0.117 Uiso 0.222(4) 1 calc R U P G 1
S401 S 0.4333(3) 0.9149(9) 0.0687(4) 0.074(3) Uani 0.278(4) 1 d D U P G -2
C402 C 0.4792(9) 0.898(3) 0.1022(11) 0.072(8) Uani 0.278(4) 1 d D U P G -2
C403 C 0.5034(8) 0.858(3) 0.0786(10) 0.065(7) Uani 0.278(4) 1 d D U P G -2
C404 C 0.4858(8) 0.838(3) 0.0338(10) 0.053(6) Uani 0.278(4) 1 d D U P G -2
C405 C 0.4481(10) 0.863(3) 0.0287(12) 0.072(8) Uani 0.278(4) 1 d D U P G -2
H405 H 0.4300 0.8507 0.0023 0.086 Uiso 0.278(4) 1 calc R U P G -2
C406 C 0.5068(7) 0.7932(16) 0.0028(10) 0.050(7) Uani 0.278(4) 1 d D U P G -2
C407 C 0.5299(11) 0.8437(19) -0.0196(11) 0.065(8) Uani 0.278(4) 1 d D U P G -2
C408 C 0.5500(10) 0.800(2) -0.0473(9) 0.069(8) Uani 0.278(4) 1 d D U P G -2
H408 H 0.5641 0.8343 -0.0643 0.083 Uiso 0.278(4) 1 calc R U P G -2
C409 C 0.5496(10) 0.706(2) -0.0501(11) 0.070(8) Uani 0.278(4) 1 d D U P G -2
H409 H 0.5667 0.6767 -0.0653 0.084 Uiso 0.278(4) 1 calc R U P G -2
C410 C 0.5243(13) 0.6566(18) -0.0308(13) 0.055(8) Uani 0.278(4) 1 d D U P G -2
C411 C 0.5051(12) 0.7006(15) -0.0021(15) 0.043(7) Uani 0.278(4) 1 d D U P G -2
C412 C 0.4831(10) 0.6490(19) 0.0209(11) 0.047(8) Uani 0.278(4) 1 d D U P G -2
H412 H 0.4678 0.6781 0.0384 0.056 Uiso 0.278(4) 1 calc R U P G -2
C413 C 0.4831(11) 0.556(2) 0.0190(11) 0.060(9) Uani 0.278(4) 1 d D U P G -2
H413 H 0.4689 0.5221 0.0360 0.072 Uiso 0.278(4) 1 calc R U P G -2
C414 C 0.5037(11) 0.512(2) -0.0076(11) 0.058(9) Uani 0.278(4) 1 d D U P G -2
H414 H 0.5031 0.4488 -0.0099 0.069 Uiso 0.278(4) 1 calc R U P G -2
C415 C 0.5253(12) 0.5631(19) -0.0308(13) 0.060(9) Uani 0.278(4) 1 d D U P G -2
H415 H 0.5413 0.5334 -0.0474 0.072 Uiso 0.278(4) 1 calc R U P G -2
C416 C 0.4863(13) 0.918(5) 0.1512(17) 0.100(15) Uani 0.278(4) 1 d . U P G -2
H428 H 0.4629 0.9474 0.1576 0.149 Uiso 0.278(4) 1 calc R U P G -2
H429 H 0.4914 0.8623 0.1677 0.149 Uiso 0.278(4) 1 calc R U P G -2
H430 H 0.5089 0.9584 0.1595 0.149 Uiso 0.278(4) 1 calc R U P G -2
C417 C 0.5463(12) 0.824(4) 0.0998(15) 0.083(12) Uani 0.278(4) 1 d . U P G -2
H431 H 0.5584 0.7980 0.0773 0.124 Uiso 0.278(4) 1 calc R U P G -2
H432 H 0.5622 0.8749 0.1134 0.124 Uiso 0.278(4) 1 calc R U P G -2
H433 H 0.5449 0.7788 0.1219 0.124 Uiso 0.278(4) 1 calc R U P G -2
C418 C 0.5329(11) 0.944(2) -0.0189(13) 0.088(10) Uani 0.278(4) 1 d D U P G -2
H418 H 0.5170 0.9633 0.0023 0.105 Uiso 0.278(4) 1 calc R U P G -2
C419 C 0.5737(10) 0.982(3) -0.0012(18) 0.103(15) Uani 0.278(4) 1 d D U P G -2
H434 H 0.5726 1.0472 -0.0021 0.155 Uiso 0.278(4) 1 calc R U P G -2
H435 H 0.5831 0.9616 0.0288 0.155 Uiso 0.278(4) 1 calc R U P G -2
H436 H 0.5917 0.9603 -0.0190 0.155 Uiso 0.278(4) 1 calc R U P G -2
C420 C 0.5129(17) 0.988(4) -0.0619(17) 0.112(18) Uani 0.278(4) 1 d D U P G -2
H437 H 0.5159 1.0532 -0.0594 0.168 Uiso 0.278(4) 1 calc R U P G -2
H438 H 0.5251 0.9662 -0.0852 0.168 Uiso 0.278(4) 1 calc R U P G -2
H439 H 0.4849 0.9727 -0.0686 0.168 Uiso 0.278(4) 1 calc R U P G -2
C90A C 1.009(3) 0.444(7) 0.4756(17) 0.29(3) Uani 0.5 1 d D U P H -2
H90A H 1.0184 0.4305 0.4488 0.350 Uiso 0.5 1 calc R U P H -2
H90B H 0.9863 0.4853 0.4679 0.350 Uiso 0.5 1 calc R U P H -2
C91A C 1.042(2) 0.490(7) 0.508(3) 0.31(3) Uani 0.5 1 d D U P H -2
H91A H 1.0664 0.4549 0.5108 0.374 Uiso 0.5 1 calc R U P H -2
H91B H 1.0467 0.5503 0.4971 0.374 Uiso 0.5 1 calc R U P H -2
C92A C 1.033(3) 0.501(6) 0.553(2) 0.30(3) Uani 0.5 1 d D U P H -2
H92A H 1.0159 0.5532 0.5532 0.364 Uiso 0.5 1 calc R U P H -2
H92B H 1.0584 0.5138 0.5742 0.364 Uiso 0.5 1 calc R U P H -2
C94A C 0.978(2) 0.387(6) 0.534(3) 0.30(3) Uani 0.5 1 d D U P H -2
H94A H 0.9595 0.4367 0.5252 0.365 Uiso 0.5 1 calc R U P H -2
H94B H 0.9647 0.3366 0.5447 0.365 Uiso 0.5 1 calc R U P H -2
C93A C 1.014(3) 0.418(6) 0.5690(17) 0.30(3) Uani 0.5 1 d D U P H -2
H93A H 1.0056 0.4333 0.5961 0.364 Uiso 0.5 1 calc R U P H -2
H93B H 1.0337 0.3693 0.5755 0.364 Uiso 0.5 1 calc R U P H -2
C95A C 0.996(3) 0.357(5) 0.495(3) 0.33(3) Uani 0.5 1 d D U P H -2
H95A H 1.0191 0.3167 0.5050 0.396 Uiso 0.5 1 calc R U P H -2
H95B H 0.9764 0.3243 0.4731 0.396 Uiso 0.5 1 calc R U P H -2
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'
S S 0.3331 0.5567 '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
-7 9 2 0.0532 -7.1450 9.1791 2.2269 0.0080 0.0051 -1.0000
21 -3 2 0.0707 20.6875 -2.5500 2.0542 -0.7050 -0.4840 0.5183
10 7 -12 0.0437 9.9886 7.0038 -12.0055 -0.7386 0.3831 -0.5282
0 0 20 0.0324 0.0067 -0.0039 20.0019 0.2066 -0.9778 -0.0450
-7 -3 19 0.0347 -6.9910 -3.0050 19.0039 0.5658 -0.7906 0.1594
2 -9 8 0.0519 2.0150 -8.9998 8.0049 0.2924 -0.4090 0.8914
0 0 -20 0.0609 -0.0067 0.0039 -20.0019 -0.2066 0.9778 0.0450
6 3 17 0.0429 6.0029 2.9978 16.9996 -0.1548 -0.9506 -0.2536
22 1 -3 0.0645 22.4680 0.7781 -2.9955 -0.9334 -0.2782 0.2267
-14 -7 6 0.0570 -14.4177 -7.2578 6.3533 0.8613 -0.0230 0.5076
-20 0 12 0.0493 -20.0025 -0.0024 12.0061 0.9054 -0.2104 -0.2908
20 0 -12 0.0553 20.0025 0.0024 -12.0061 -0.9054 0.2104 0.2908
5 -9 -2 0.0573 5.0130 -8.9979 -2.0059 0.0718 0.0239 0.9536
-22 0 9 0.0529 -22.0039 -0.0014 9.0062 0.9525 -0.0261 -0.3105
-19 5 8 0.0551 -19.0101 4.9977 8.0079 0.6651 -0.0448 -0.7593
-22 0 -1 0.0632 -22.0068 0.0013 -0.9950 0.8492 0.4628 -0.2881
-6 8 10 0.0392 -6.0096 7.9960 10.0066 0.0820 -0.3939 -0.8866
19 1 8 0.0613 19.0066 0.9967 7.9970 -0.6916 -0.7508 0.1346
13 0 -19 0.0530 12.9984 0.0046 -19.0053 -0.7043 0.6843 0.2142
14 -4 -16 0.0620 14.0049 -3.9955 -16.0072 -0.5844 0.5278 0.6131
6 -6 -16 0.0605 6.0052 -5.9947 -16.0063 -0.2079 0.6828 0.7038
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 100.7(6) . .
N101 Zn1A I11A 104.9(5) . .
N161 Zn1A I11A 109.0(5) . .
N101 Zn1A I12A 111.3(5) . .
N161 Zn1A I12A 106.3(5) . .
I11A Zn1A I12A 122.5(3) . .
N151 Zn3A N201 97.5(7) . .
N151 Zn3A I31A 107.5(7) . .
N201 Zn3A I31A 107.0(7) . .
N151 Zn3A I32A 106.4(8) . .
N201 Zn3A I32A 110.0(7) . .
I31A Zn3A I32A 125.0(5) . .
N251 Zn4A N211 100.4(9) . .
N251 Zn4A I41A 110.9(7) . .
N211 Zn4A I41A 110.8(7) . .
N251 Zn4A I42A 107.9(7) . .
N211 Zn4A I42A 100.8(6) . .
I41A Zn4A I42A 123.3(7) . .
N261 Zn6A N121 95.7(5) 1_556 .
N261 Zn6A I61A 106.8(5) 1_556 .
N121 Zn6A I61A 102.5(6) . .
N261 Zn6A I62A 108.9(5) 1_556 .
N121 Zn6A I62A 111.9(6) . .
I61A Zn6A I62A 126.7(2) . .
N161 Zn1B N101 99.9(9) . .
N161 Zn1B I11B 120.1(9) . .
N101 Zn1B I11B 116.7(10) . .
N161 Zn1B I12B 97.0(10) . .
N101 Zn1B I12B 96.6(9) . .
I11B Zn1B I12B 121.7(7) . .
N201 Zn3B N151 99.6(8) . .
N201 Zn3B I32B 106.1(10) . .
N151 Zn3B I32B 101.6(10) . .
N201 Zn3B I31B 108.8(11) . .
N151 Zn3B I31B 110.8(10) . .
I32B Zn3B I31B 126.6(7) . .
N211 Zn4B N251 101.9(6) . .
N211 Zn4B I41B 106.6(5) . .
N251 Zn4B I41B 104.2(5) . .
N211 Zn4B I42B 110.6(4) . .
N251 Zn4B I42B 109.9(4) . .
I41B Zn4B I42B 121.7(3) . .
N121 Zn6B N261 97.7(6) . 1_556
N121 Zn6B I61B 115.4(7) . .
N261 Zn6B I61B 117.3(6) 1_556 .
N121 Zn6B I62B 98.5(7) . .
N261 Zn6B I62B 95.3(5) 1_556 .
I61B Zn6B I62B 127.0(3) . .
N111 Zn2 N141 101.7(5) . 3_455
N111 Zn2 I21A 107.8(5) . .
N141 Zn2 I21A 109.0(5) 3_455 .
N111 Zn2 I22B 111.0(6) . .
N141 Zn2 I22B 107.9(4) 3_455 .
N111 Zn2 I22A 103.5(5) . .
N141 Zn2 I22A 106.9(4) 3_455 .
I21A Zn2 I22A 125.4(3) . .
N111 Zn2 I21B 106.7(4) . .
N141 Zn2 I21B 103.1(5) 3_455 .
I22B Zn2 I21B 124.0(4) . .
N241 Zn5 N221 101.5(4) . 3
N241 Zn5 I51B 108.2(3) . .
N221 Zn5 I51B 115.1(4) 3 .
N241 Zn5 I52A 107.5(4) . .
N221 Zn5 I52A 109.6(4) 3 .
N241 Zn5 I52B 107.2(4) . .
N221 Zn5 I52B 105.4(4) 3 .
I51B Zn5 I52B 118.0(3) . .
N241 Zn5 I51A 104.5(4) . .
N221 Zn5 I51A 102.1(4) 3 .
I52A Zn5 I51A 128.5(4) . .
C102 N101 C106 116.4(17) . .
C102 N101 Zn1A 118.0(15) . .
C106 N101 Zn1A 125.5(13) . .
C102 N101 Zn1B 131.3(15) . .
C106 N101 Zn1B 111.7(14) . .
N101 C102 C103 124(2) . .
N101 C102 H102 117.8 . .
C103 C102 H102 117.8 . .
C104 C103 C102 117.0(19) . .
C104 C103 H103 121.5 . .
C102 C103 H103 121.5 . .
C103 C104 C105 119.6(17) . .
C103 C104 C131 119.7(15) . .
C105 C104 C131 120.7(14) . .
C106 C105 C104 116.0(18) . .
C106 C105 H105 122.0 . .
C104 C105 H105 122.0 . .
C105 C106 N101 126.4(18) . .
C105 C106 H106 116.8 . .
N101 C106 H106 116.8 . .
C112 N111 C116 117.9(15) . .
C112 N111 Zn2 121.2(11) . .
C116 N111 Zn2 120.8(12) . .
N111 C112 C113 125.9(18) . .
N111 C112 H112 117.0 . .
C113 C112 H112 117.0 . .
C112 C113 C114 119(2) . .
C112 C113 H113 120.6 . .
C114 C113 H113 120.6 . .
C113 C114 C115 116.3(14) . .
C113 C114 C133 121.0(16) . .
C115 C114 C133 122.3(11) . .
C114 C115 C116 121.9(13) . .
C114 C115 H115 119.1 . .
C116 C115 H115 119.1 . .
N111 C116 C115 119.1(16) . .
N111 C116 H116 120.5 . .
C115 C116 H116 120.5 . .
C126 N121 C122 115.4(14) . .
C126 N121 Zn6B 106.8(14) . .
C122 N121 Zn6B 137.6(14) . .
C126 N121 Zn6A 124.9(13) . .
C122 N121 Zn6A 119.3(14) . .
N121 C122 C123 125.9(17) . .
N121 C122 H122 117.0 . .
C123 C122 H122 117.0 . .
C124 C123 C122 117.9(16) . .
C124 C123 H123 121.1 . .
C122 C123 H123 121.1 . .
C123 C124 C125 118.3(15) . .
C123 C124 C135 121.8(13) . .
C125 C124 C135 119.8(16) . .
C124 C125 C126 116(2) . .
C124 C125 H125 121.8 . .
C126 C125 H125 121.8 . .
N132 C131 N136 124.9(14) . .
N132 C131 C104 117.9(13) . .
N136 C131 C104 117.2(14) . .
N121 C126 C125 126(2) . .
N121 C126 H126 117.0 . .
C125 C126 H126 117.0 . .
C131 N132 C133 114.2(12) . .
N134 C133 N132 127.0(13) . .
N134 C133 C114 116.4(12) . .
N132 C133 C114 116.6(11) . .
C133 N134 C135 113.6(12) . .
N134 C135 N136 125.0(11) . .
N134 C135 C124 115.5(12) . .
N136 C135 C124 119.5(12) . .
C135 N136 C131 115.1(12) . .
C146 N141 C142 118.6(12) . .
C146 N141 Zn2 120.2(9) . 3_545
C142 N141 Zn2 121.2(10) . 3_545
C143 C142 N141 121.6(15) . .
C143 C142 H142 119.2 . .
N141 C142 H142 119.2 . .
C142 C143 C144 119.7(13) . .
C142 C143 H143 120.2 . .
C144 C143 H143 120.2 . .
C143 C144 C145 119.3(12) . .
C143 C144 C171 120.1(11) . .
C145 C144 C171 120.6(13) . .
C144 C145 C146 119.0(15) . .
C144 C145 H145 120.5 . .
C146 C145 H145 120.5 . .
N141 C146 C145 121.7(13) . .
N141 C146 H146 119.2 . .
C145 C146 H146 119.2 . .
C152 N151 C156 117.9(13) . .
C152 N151 Zn3A 124.2(11) . .
C156 N151 Zn3A 115.7(12) . .
C152 N151 Zn3B 122.2(12) . .
C156 N151 Zn3B 119.4(11) . .
N151 C152 C153 122.5(15) . .
N151 C152 H152 118.8 . .
C153 C152 H152 118.8 . .
C154 C153 C152 118.5(13) . .
C154 C153 H153 120.7 . .
C152 C153 H153 120.7 . .
C153 C154 C155 119.6(13) . .
C153 C154 C173 121.6(11) . .
C155 C154 C173 118.8(13) . .
C154 C155 C156 118.0(16) . .
C154 C155 H155 121.0 . .
C156 C155 H155 121.0 . .
N151 C156 C155 121.7(17) . .
N151 C156 H156 119.1 . .
C155 C156 H156 119.1 . .
C166 N161 C162 119.3(16) . .
C166 N161 Zn1B 105.7(15) . .
C162 N161 Zn1B 135.0(16) . .
C166 N161 Zn1A 123.1(13) . .
C162 N161 Zn1A 117.6(13) . .
N161 C162 C163 123(2) . .
N161 C162 H162 118.3 . .
C163 C162 H162 118.3 . .
C162 C163 C164 121.7(18) . .
C162 C163 H163 119.2 . .
C164 C163 H163 119.2 . .
C163 C164 C165 116.2(15) . .
C163 C164 C175 123.3(14) . .
C165 C164 C175 120.3(13) . .
C164 C165 C166 116.7(14) . .
C164 C165 H165 121.6 . .
C166 C165 H165 121.6 . .
N161 C166 C165 122.6(14) . .
N161 C166 H166 118.7 . .
C165 C166 H166 118.7 . .
N176 C171 N172 126.1(11) . .
N176 C171 C144 117.8(11) . .
N172 C171 C144 116.0(11) . .
C173 N172 C171 113.2(11) . .
N174 C173 N172 126.4(11) . .
N174 C173 C154 116.7(11) . .
N172 C173 C154 116.9(11) . .
C173 N174 C175 113.4(10) . .
N176 C175 N174 127.7(12) . .
N176 C175 C164 119.8(12) . .
N174 C175 C164 112.4(11) . .
C175 N176 C171 113.0(11) . .
C202 N201 C206 120.3(13) . .
C202 N201 Zn3B 114.3(13) . .
C206 N201 Zn3B 125.3(14) . .
C202 N201 Zn3A 121.8(12) . .
C206 N201 Zn3A 117.6(12) . .
N201 C202 C203 122.4(15) . .
N201 C202 H202 118.8 . .
C203 C202 H202 118.8 . .
C204 C203 C202 117.5(17) . .
C204 C203 H203 121.2 . .
C202 C203 H203 121.2 . .
C203 C204 C205 119.6(13) . .
C203 C204 C231 120.8(12) . .
C205 C204 C231 119.6(12) . .
C206 C205 C204 120.4(14) . .
C206 C205 H205 119.8 . .
C204 C205 H205 119.8 . .
C205 C206 N201 119.6(15) . .
C205 C206 H206 120.2 . .
N201 C206 H206 120.2 . .
C216 N211 C212 118.2(12) . .
C216 N211 Zn4B 117.3(10) . .
C212 N211 Zn4B 124.4(10) . .
C216 N211 Zn4A 127.2(10) . .
C212 N211 Zn4A 114.5(10) . .
N211 C212 C213 122.5(13) . .
N211 C212 H212 118.8 . .
C213 C212 H212 118.8 . .
C214 C213 C212 120.3(13) . .
C214 C213 H213 119.8 . .
C212 C213 H213 119.8 . .
C213 C214 C215 117.6(13) . .
C213 C214 C233 122.1(11) . .
C215 C214 C233 120.2(12) . .
C214 C215 C216 119.2(13) . .
C214 C215 H215 120.4 . .
C216 C215 H215 120.4 . .
N211 C216 C215 122.0(13) . .
N211 C216 H216 119.0 . .
C215 C216 H216 119.0 . .
C222 N221 C226 116.9(12) . .
C222 N221 Zn5 124.3(10) . 3_445
C226 N221 Zn5 118.8(9) . 3_445
N221 C222 C223 125.1(14) . .
N221 C222 H222 117.4 . .
C223 C222 H222 117.4 . .
C224 C223 C222 118.5(13) . .
C224 C223 H223 120.8 . .
C222 C223 H223 120.8 . .
C223 C224 C225 117.6(13) . .
C223 C224 C235 122.2(11) . .
C225 C224 C235 120.0(13) . .
C224 C225 C226 118.1(17) . .
C224 C225 H225 120.9 . .
C226 C225 H225 120.9 . .
N221 C226 C225 123.2(14) . .
N221 C226 H226 118.4 . .
C225 C226 H226 118.4 . .
N232 C231 N236 125.9(11) . .
N232 C231 C204 116.3(11) . .
N236 C231 C204 117.8(11) . .
C231 N232 C233 115.3(10) . .
N234 C233 N232 124.5(11) . .
N234 C233 C214 116.7(11) . .
N232 C233 C214 118.8(10) . .
C235 N234 C233 114.2(10) . .
N234 C235 N236 125.3(11) . .
N234 C235 C224 117.9(10) . .
N236 C235 C224 116.7(10) . .
C231 N236 C235 114.6(10) . .
C246 N241 C242 117.6(11) . .
C246 N241 Zn5 120.5(8) . .
C242 N241 Zn5 121.8(10) . .
N241 C242 C243 122.4(13) . .
N241 C242 H242 118.8 . .
C243 C242 H242 118.8 . .
C242 C243 C244 119.2(11) . .
C242 C243 H243 120.4 . .
C244 C243 H243 120.4 . .
C245 C244 C243 117.5(11) . .
C245 C244 C271 122.3(12) . .
C243 C244 C271 120.2(10) . .
C244 C245 C246 118.1(14) . .
C244 C245 H245 121.0 . .
C246 C245 H245 121.0 . .
N241 C246 C245 125.1(12) . .
N241 C246 H246 117.4 . .
C245 C246 H246 117.4 . .
C252 N251 C256 116.9(12) . .
C252 N251 Zn4A 130.9(10) . .
C256 N251 Zn4A 112.2(10) . .
C252 N251 Zn4B 120.5(10) . .
C256 N251 Zn4B 122.6(10) . .
N251 C252 C253 122.8(15) . .
N251 C252 H252 118.6 . .
C253 C252 H252 118.6 . .
C254 C253 C252 122.1(15) . .
C254 C253 H253 118.9 . .
C252 C253 H253 118.9 . .
C253 C254 C255 116.7(13) . .
C253 C254 C273 125.4(12) . .
C255 C254 C273 117.9(11) . .
C256 C255 C254 119.8(13) . .
C256 C255 H255 120.1 . .
C254 C255 H255 120.1 . .
C266 N261 C262 117.5(12) . .
C266 N261 Zn6B 124.0(10) . 1_554
C262 N261 Zn6B 116.8(11) . 1_554
C266 N261 Zn6A 116.5(10) . 1_554
C262 N261 Zn6A 125.8(10) . 1_554
N251 C256 C255 121.5(13) . .
N251 C256 H256 119.2 . .
C255 C256 H256 119.2 . .
N261 C262 C263 122.5(15) . .
N261 C262 H262 118.7 . .
C263 C262 H262 118.7 . .
C262 C263 C264 119.6(12) . .
C262 C263 H263 120.2 . .
C264 C263 H263 120.2 . .
C265 C264 C263 115.8(11) . .
C265 C264 C275 120.5(11) . .
C263 C264 C275 123.6(10) . .
C266 C265 C264 119.7(14) . .
C266 C265 H265 120.1 . .
C264 C265 H265 120.1 . .
N272 C271 N276 125.6(10) . .
N272 C271 C244 118.9(10) . .
N276 C271 C244 115.5(11) . .
N261 C266 C265 123.7(13) . .
N261 C266 H266 118.1 . .
C265 C266 H266 118.1 . .
C271 N272 C273 115.6(9) . .
N274 C273 N272 123.1(11) . .
N274 C273 C254 118.8(10) . .
N272 C273 C254 118.1(10) . .
C275 N274 C273 116.0(10) . .
N274 C275 N276 125.4(10) . .
N274 C275 C264 117.1(10) . .
N276 C275 C264 117.4(11) . .
C271 N276 C275 113.9(11) . .
C305 S301 C302 91.3(15) . .
C303 C302 C316 134(4) . .
C303 C302 S301 108(2) . .
C316 C302 S301 118(3) . .
C302 C303 C304 116(3) . .
C302 C303 C317 126(3) . .
C304 C303 C317 117(3) . .
C305 C304 C303 105(3) . .
C305 C304 C306 130(3) . .
C303 C304 C306 124(2) . .
C304 C305 S301 118(3) . .
C304 C305 H305 121.2 . .
S301 C305 H305 121.2 . .
C307 C306 C311 120.0 . .
C307 C306 C304 121(2) . .
C311 C306 C304 119(2) . .
C308 C307 C306 120.0 . .
C308 C307 C318 117(3) . .
C306 C307 C318 122(3) . .
C307 C308 C309 120.0 . .
C307 C308 H308 120.0 . .
C309 C308 H308 120.0 . .
C310 C309 C308 120.0 . .
C310 C309 H309 120.0 . .
C308 C309 H309 120.0 . .
C309 C310 C311 120.0 . .
C309 C310 C315 120.0 . .
C311 C310 C315 120.0 . .
C310 C311 C312 120.0 . .
C310 C311 C306 120.0 . .
C312 C311 C306 120.0 . .
C313 C312 C311 120.0 . .
C313 C312 H312 120.0 . .
C311 C312 H312 120.0 . .
C312 C313 C314 120.0 . .
C312 C313 H313 120.0 . .
C314 C313 H313 120.0 . .
C313 C314 C315 120.0 . .
C313 C314 H314 120.0 . .
C315 C314 H314 120.0 . .
C314 C315 C310 120.0 . .
C314 C315 H315 120.0 . .
C310 C315 H315 120.0 . .
C302 C316 H419 109.5 . .
C302 C316 H420 109.5 . .
H419 C316 H420 109.5 . .
C302 C316 H421 109.5 . .
H419 C316 H421 109.5 . .
H420 C316 H421 109.5 . .
C303 C317 H440 109.5 . .
C303 C317 H441 109.5 . .
H440 C317 H441 109.5 . .
C303 C317 H442 109.5 . .
H440 C317 H442 109.5 . .
H441 C317 H442 109.5 . .
C307 C318 C319 110(3) . .
C307 C318 C320 110(3) . .
C319 C318 C320 109(4) . .
C307 C318 H318 109.6 . .
C319 C318 H318 109.6 . .
C320 C318 H318 109.6 . .
C318 C319 H422 109.5 . .
C318 C319 H423 109.5 . .
H422 C319 H423 109.5 . .
C318 C319 H424 109.5 . .
H422 C319 H424 109.5 . .
H423 C319 H424 109.5 . .
C318 C320 H425 109.5 . .
C318 C320 H426 109.5 . .
H425 C320 H426 109.5 . .
C318 C320 H427 109.5 . .
H425 C320 H427 109.5 . .
H426 C320 H427 109.5 . .
C405 S401 C402 89.8(15) . .
C403 C402 C416 130(3) . .
C403 C402 S401 109(2) . .
C416 C402 S401 121(3) . .
C402 C403 C404 116(2) . .
C402 C403 C417 123(3) . .
C404 C403 C417 121(3) . .
C405 C404 C403 105(3) . .
C405 C404 C406 130(3) . .
C403 C404 C406 124(3) . .
C404 C405 S401 120(2) . .
C404 C405 H405 120.1 . .
S401 C405 H405 120.1 . .
C411 C406 C407 120(2) . .
C411 C406 C404 120(2) . .
C407 C406 C404 120(2) . .
C408 C407 C406 119(2) . .
C408 C407 C418 116(3) . .
C406 C407 C418 125(3) . .
C407 C408 C409 120(3) . .
C407 C408 H408 119.8 . .
C409 C408 H408 119.8 . .
C410 C409 C408 120(2) . .
C410 C409 H409 119.9 . .
C408 C409 H409 119.9 . .
C409 C410 C415 121(2) . .
C409 C410 C411 118(2) . .
C415 C410 C411 119(2) . .
C406 C411 C412 120(2) . .
C406 C411 C410 122(2) . .
C412 C411 C410 118(2) . .
C413 C412 C411 122(2) . .
C413 C412 H412 119.2 . .
C411 C412 H412 119.2 . .
C414 C413 C412 120(3) . .
C414 C413 H413 119.9 . .
C412 C413 H413 119.9 . .
C413 C414 C415 119(3) . .
C413 C414 H414 120.7 . .
C415 C414 H414 120.7 . .
C414 C415 C410 122(2) . .
C414 C415 H415 119.0 . .
C410 C415 H415 119.0 . .
C402 C416 H428 109.5 . .
C402 C416 H429 109.5 . .
H428 C416 H429 109.5 . .
C402 C416 H430 109.5 . .
H428 C416 H430 109.5 . .
H429 C416 H430 109.5 . .
C403 C417 H431 109.5 . .
C403 C417 H432 109.5 . .
H431 C417 H432 109.5 . .
C403 C417 H433 109.5 . .
H431 C417 H433 109.5 . .
H432 C417 H433 109.5 . .
C407 C418 C419 116(3) . .
C407 C418 C420 113(3) . .
C419 C418 C420 112(2) . .
C407 C418 H418 104.7 . .
C419 C418 H418 104.7 . .
C420 C418 H418 104.7 . .
C418 C419 H434 109.5 . .
C418 C419 H435 109.5 . .
H434 C419 H435 109.5 . .
C418 C419 H436 109.5 . .
H434 C419 H436 109.5 . .
H435 C419 H436 109.5 . .
C418 C420 H437 109.5 . .
C418 C420 H438 109.5 . .
H437 C420 H438 109.5 . .
C418 C420 H439 109.5 . .
H437 C420 H439 109.5 . .
H438 C420 H439 109.5 . .
C91A C90A C95A 110(3) . .
C91A C90A H90A 109.6 . .
C95A C90A H90A 109.6 . .
C91A C90A H90B 109.6 . .
C95A C90A H90B 109.6 . .
H90A C90A H90B 108.1 . .
C92A C91A C90A 114(3) . .
C92A C91A H91A 108.7 . .
C90A C91A H91A 108.7 . .
C92A C91A H91B 108.7 . .
C90A C91A H91B 108.7 . .
H91A C91A H91B 107.6 . .
C91A C92A C93A 114(3) . .
C91A C92A H92A 108.8 . .
C93A C92A H92A 108.8 . .
C91A C92A H92B 108.8 . .
C93A C92A H92B 108.8 . .
H92A C92A H92B 107.7 . .
C93A C94A C95A 105(3) . .
C93A C94A H94A 110.8 . .
C95A C94A H94A 110.8 . .
C93A C94A H94B 110.8 . .
C95A C94A H94B 110.8 . .
H94A C94A H94B 108.9 . .
C92A C93A C94A 111(3) . .
C92A C93A H93A 109.5 . .
C94A C93A H93A 109.5 . .
C92A C93A H93B 109.5 . .
C94A C93A H93B 109.5 . .
H93A C93A H93B 108.1 . .
C90A C95A C94A 105(3) . .
C90A C95A H95A 110.7 . .
C94A C95A H95A 110.7 . .
C90A C95A H95B 110.7 . .
C94A C95A H95B 110.7 . .
H95A C95A H95B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1A N101 2.056(16) .
Zn1A N161 2.098(15) .
Zn1A I11A 2.519(6) .
Zn1A I12A 2.546(5) .
I21A Zn2 2.349(11) .
I22A Zn2 2.678(10) .
Zn3A N151 2.075(15) .
Zn3A N201 2.097(17) .
Zn3A I31A 2.494(16) .
Zn3A I32A 2.584(15) .
Zn4A N251 2.07(2) .
Zn4A N211 2.10(2) .
Zn4A I41A 2.517(11) .
Zn4A I42A 2.528(15) .
I52A Zn5 2.500(10) .
I51A Zn5 2.739(5) .
Zn6A N261 2.097(11) 1_556
Zn6A N121 2.126(14) .
Zn6A I61A 2.518(6) .
Zn6A I62A 2.535(6) .
Zn1B N161 2.053(19) .
Zn1B N101 2.13(2) .
Zn1B I11B 2.472(19) .
Zn1B I12B 2.66(2) .
I21B Zn2 2.715(16) .
I22B Zn2 2.379(15) .
Zn3B N201 2.024(19) .
Zn3B N151 2.083(19) .
Zn3B I32B 2.48(2) .
Zn3B I31B 2.56(2) .
Zn4B N211 2.050(12) .
Zn4B N251 2.083(14) .
Zn4B I41B 2.545(7) .
Zn4B I42B 2.550(7) .
I51B Zn5 2.365(4) .
I52B Zn5 2.553(11) .
Zn6B N121 2.066(15) .
Zn6B N261 2.090(13) 1_556
Zn6B I61B 2.517(9) .
Zn6B I62B 2.531(9) .
Zn2 N111 2.044(14) .
Zn2 N141 2.060(10) 3_455
Zn5 N241 2.066(10) .
Zn5 N221 2.086(10) 3
N101 C102 1.27(3) .
N101 C106 1.35(2) .
C102 C103 1.43(3) .
C102 H102 0.9500 .
C103 C104 1.37(2) .
C103 H103 0.9500 .
C104 C105 1.41(2) .
C104 C131 1.46(2) .
C105 C106 1.35(3) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C112 1.32(3) .
N111 C116 1.35(2) .
C112 C113 1.35(3) .
C112 H112 0.9500 .
C113 C114 1.38(2) .
C113 H113 0.9500 .
C114 C115 1.39(2) .
C114 C133 1.48(2) .
C115 C116 1.40(2) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C126 1.26(3) .
N121 C122 1.28(2) .
C122 C123 1.387(18) .
C122 H122 0.9500 .
C123 C124 1.33(2) .
C123 H123 0.9500 .
C124 C125 1.37(2) .
C124 C135 1.492(19) .
C125 C126 1.40(3) .
C125 H125 0.9500 .
C131 N132 1.33(2) .
C131 N136 1.343(18) .
C126 H126 0.9500 .
N132 C133 1.33(2) .
C133 N134 1.329(17) .
N134 C135 1.338(19) .
C135 N136 1.338(18) .
N141 C146 1.32(2) .
N141 C142 1.377(19) .
N141 Zn2 2.060(10) 3_545
C142 C143 1.354(19) .
C142 H142 0.9500 .
C143 C144 1.36(2) .
C143 H143 0.9500 .
C144 C145 1.377(18) .
C144 C171 1.490(15) .
C145 C146 1.39(2) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C152 1.30(2) .
N151 C156 1.35(3) .
C152 C153 1.417(17) .
C152 H152 0.9500 .
C153 C154 1.35(2) .
C153 H153 0.9500 .
C154 C155 1.379(18) .
C154 C173 1.485(17) .
C155 C156 1.386(19) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C166 1.28(2) .
N161 C162 1.30(3) .
C162 C163 1.35(3) .
C162 H162 0.9500 .
C163 C164 1.35(2) .
C163 H163 0.9500 .
C164 C165 1.41(2) .
C164 C175 1.50(2) .
C165 C166 1.45(3) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N176 1.356(18) .
C171 N172 1.358(16) .
N172 C173 1.341(15) .
C173 N174 1.338(17) .
N174 C175 1.346(16) .
C175 N176 1.315(16) .
N201 C202 1.34(2) .
N201 C206 1.40(2) .
C202 C203 1.41(2) .
C202 H202 0.9500 .
C203 C204 1.40(2) .
C203 H203 0.9500 .
C204 C205 1.427(19) .
C204 C231 1.498(17) .
C205 C206 1.36(2) .
C205 H205 0.9500 .
C206 H206 0.9500 .
N211 C216 1.31(2) .
N211 C212 1.309(19) .
C212 C213 1.38(2) .
C212 H212 0.9500 .
C213 C214 1.344(19) .
C213 H213 0.9500 .
C214 C215 1.361(17) .
C214 C233 1.491(18) .
C215 C216 1.41(2) .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 C222 1.283(18) .
N221 C226 1.29(2) .
N221 Zn5 2.086(10) 3_445
C222 C223 1.37(2) .
C222 H222 0.9500 .
C223 C224 1.34(2) .
C223 H223 0.9500 .
C224 C225 1.377(19) .
C224 C235 1.489(17) .
C225 C226 1.38(3) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 N232 1.295(16) .
C231 N236 1.320(16) .
N232 C233 1.343(16) .
C233 N234 1.334(16) .
N234 C235 1.326(16) .
C235 N236 1.333(15) .
N241 C246 1.28(2) .
N241 C242 1.336(16) .
C242 C243 1.384(16) .
C242 H242 0.9500 .
C243 C244 1.395(19) .
C243 H243 0.9500 .
C244 C245 1.368(16) .
C244 C271 1.484(15) .
C245 C246 1.395(19) .
C245 H245 0.9500 .
C246 H246 0.9500 .
N251 C252 1.33(2) .
N251 C256 1.369(19) .
C252 C253 1.35(2) .
C252 H252 0.9500 .
C253 C254 1.333(19) .
C253 H253 0.9500 .
C254 C255 1.402(18) .
C254 C273 1.474(18) .
C255 C256 1.37(2) .
C255 H255 0.9500 .
N261 C266 1.29(2) .
N261 C262 1.337(18) .
N261 Zn6B 2.090(13) 1_554
N261 Zn6A 2.097(11) 1_554
C256 H256 0.9500 .
C262 C263 1.353(19) .
C262 H262 0.9500 .
C263 C264 1.41(2) .
C263 H263 0.9500 .
C264 C265 1.378(17) .
C264 C275 1.491(14) .
C265 C266 1.36(2) .
C265 H265 0.9500 .
C271 N272 1.310(16) .
C271 N276 1.327(14) .
C266 H266 0.9500 .
N272 C273 1.342(15) .
C273 N274 1.322(14) .
N274 C275 1.309(16) .
C275 N276 1.333(14) .
S301 C305 1.64(3) .
S301 C302 1.73(3) .
C302 C303 1.37(4) .
C302 C316 1.51(3) .
C303 C304 1.45(4) .
C303 C317 1.52(2) .
C304 C305 1.34(4) .
C304 C306 1.48(4) .
C305 H305 0.9500 .
C306 C307 1.3900 .
C306 C311 1.3900 .
C307 C308 1.3900 .
C307 C318 1.50(3) .
C308 C309 1.3900 .
C308 H308 0.9500 .
C309 C310 1.3900 .
C309 H309 0.9500 .
C310 C311 1.3900 .
C310 C315 1.3900 .
C311 C312 1.3900 .
C312 C313 1.3900 .
C312 H312 0.9500 .
C313 C314 1.3900 .
C313 H313 0.9500 .
C314 C315 1.3900 .
C314 H314 0.9500 .
C315 H315 0.9500 .
C316 H419 0.9800 .
C316 H420 0.9800 .
C316 H421 0.9800 .
C317 H440 0.9800 .
C317 H441 0.9800 .
C317 H442 0.9800 .
C318 C319 1.55(6) .
C318 C320 1.56(5) .
C318 H318 1.0000 .
C319 H422 0.9800 .
C319 H423 0.9800 .
C319 H424 0.9800 .
C320 H425 0.9800 .
C320 H426 0.9800 .
C320 H427 0.9800 .
S401 C405 1.65(3) .
S401 C402 1.74(3) .
C402 C403 1.37(4) .
C402 C416 1.54(5) .
C403 C404 1.45(4) .
C403 C417 1.58(5) .
C404 C405 1.34(4) .
C404 C406 1.50(4) .
C405 H405 0.9500 .
C406 C411 1.39(2) .
C406 C407 1.40(2) .
C407 C408 1.39(2) .
C407 C418 1.50(3) .
C408 C409 1.40(2) .
C408 H408 0.9500 .
C409 C410 1.39(2) .
C409 H409 0.9500 .
C410 C415 1.39(2) .
C410 C411 1.40(2) .
C411 C412 1.40(2) .
C412 C413 1.39(2) .
C412 H412 0.9500 .
C413 C414 1.38(2) .
C413 H413 0.9500 .
C414 C415 1.38(2) .
C414 H414 0.9500 .
C415 H415 0.9500 .
C416 H428 0.9800 .
C416 H429 0.9800 .
C416 H430 0.9800 .
C417 H431 0.9800 .
C417 H432 0.9800 .
C417 H433 0.9800 .
C418 C419 1.52(3) .
C418 C420 1.54(3) .
C418 H418 1.0000 .
C419 H434 0.9800 .
C419 H435 0.9800 .
C419 H436 0.9800 .
C420 H437 0.9800 .
C420 H438 0.9800 .
C420 H439 0.9800 .
C90A C91A 1.53(3) .
C90A C95A 1.55(3) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.52(3) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A C93A 1.53(3) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C94A C93A 1.56(3) .
C94A C95A 1.56(3) .
C94A H94A 0.9900 .
C94A H94B 0.9900 .
C93A H93A 0.9900 .
C93A H93B 0.9900 .
C95A H95A 0.9900 .
C95A H95B 0.9900 .
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
C106 N101 C102 C103 5(5) .
Zn1A N101 C102 C103 -172(3) .
Zn1B N101 C102 C103 175(3) .
N101 C102 C103 C104 -5(6) .
C102 C103 C104 C105 2(4) .
C102 C103 C104 C131 -179(3) .
C103 C104 C105 C106 0(4) .
C131 C104 C105 C106 -179(2) .
C104 C105 C106 N101 0(4) .
C102 N101 C106 C105 -2(4) .
Zn1A N101 C106 C105 174(2) .
Zn1B N101 C106 C105 -174(2) .
C116 N111 C112 C113 1(5) .
Zn2 N111 C112 C113 177(3) .
N111 C112 C113 C114 4(6) .
C112 C113 C114 C115 -6(4) .
C112 C113 C114 C133 -179(3) .
C113 C114 C115 C116 4(3) .
C133 C114 C115 C116 177.1(15) .
C112 N111 C116 C115 -3(3) .
Zn2 N111 C116 C115 -179.4(12) .
C114 C115 C116 N111 0(3) .
C126 N121 C122 C123 1(2) .
Zn6B N121 C122 C123 -173.4(12) .
Zn6A N121 C122 C123 -172.2(11) .
N121 C122 C123 C124 -1(2) .
C122 C123 C124 C125 -1(2) .
C122 C123 C124 C135 -179.9(11) .
C123 C124 C125 C126 3(3) .
C135 C124 C125 C126 -178.4(15) .
C103 C104 C131 N132 20(3) .
C105 C104 C131 N132 -160.9(17) .
C103 C104 C131 N136 -160(2) .
C105 C104 C131 N136 19(2) .
C122 N121 C126 C125 1(3) .
Zn6B N121 C126 C125 176.9(19) .
Zn6A N121 C126 C125 173.8(16) .
C124 C125 C126 N121 -3(3) .
N136 C131 N132 C133 -2(2) .
C104 C131 N132 C133 177.6(12) .
C131 N132 C133 N134 -1(2) .
C131 N132 C133 C114 178.2(12) .
C113 C114 C133 N134 159(2) .
C115 C114 C133 N134 -14(2) .
C113 C114 C133 N132 -21(3) .
C115 C114 C133 N132 166.8(14) .
N132 C133 N134 C135 5(2) .
C114 C133 N134 C135 -174.9(11) .
C133 N134 C135 N136 -5.3(17) .
C133 N134 C135 C124 174.3(10) .
C123 C124 C135 N134 -12.2(17) .
C125 C124 C135 N134 169.1(14) .
C123 C124 C135 N136 167.4(12) .
C125 C124 C135 N136 -11.3(19) .
N134 C135 N136 C131 2.8(17) .
C124 C135 N136 C131 -176.8(11) .
N132 C131 N136 C135 1.1(19) .
C104 C131 N136 C135 -178.4(11) .
C146 N141 C142 C143 -4(3) .
Zn2 N141 C142 C143 176.3(13) 3_545
N141 C142 C143 C144 4(3) .
C142 C143 C144 C145 -2(3) .
C142 C143 C144 C171 179.5(15) .
C143 C144 C145 C146 0(3) .
C171 C144 C145 C146 178.9(15) .
C142 N141 C146 C145 3(3) .
Zn2 N141 C146 C145 -178.0(14) 3_545
C144 C145 C146 N141 -1(3) .
C156 N151 C152 C153 -9(4) .
Zn3A N151 C152 C153 -172.0(16) .
Zn3B N151 C152 C153 178.9(17) .
N151 C152 C153 C154 3(3) .
C152 C153 C154 C155 -2(3) .
C152 C153 C154 C173 179.3(16) .
C153 C154 C155 C156 8(4) .
C173 C154 C155 C156 -173(2) .
C152 N151 C156 C155 16(5) .
Zn3A N151 C156 C155 180(3) .
Zn3B N151 C156 C155 -172(3) .
C154 C155 C156 N151 -15(5) .
C166 N161 C162 C163 -1(4) .
Zn1B N161 C162 C163 -178(2) .
Zn1A N161 C162 C163 -178(2) .
N161 C162 C163 C164 0(4) .
C162 C163 C164 C165 0(3) .
C162 C163 C164 C175 -175(2) .
C163 C164 C165 C166 2(3) .
C175 C164 C165 C166 177.4(16) .
C162 N161 C166 C165 4(3) .
Zn1B N161 C166 C165 -179.0(17) .
Zn1A N161 C166 C165 -179.4(15) .
C164 C165 C166 N161 -4(3) .
C143 C144 C171 N176 -177.8(14) .
C145 C144 C171 N176 4(2) .
C143 C144 C171 N172 3(2) .
C145 C144 C171 N172 -175.8(14) .
N176 C171 N172 C173 -3(2) .
C144 C171 N172 C173 176.2(12) .
C171 N172 C173 N174 2(2) .
C171 N172 C173 C154 -178.8(12) .
C153 C154 C173 N174 -179.9(15) .
C155 C154 C173 N174 2(2) .
C153 C154 C173 N172 1(2) .
C155 C154 C173 N172 -177.5(18) .
N172 C173 N174 C175 1(2) .
C154 C173 N174 C175 -177.6(12) .
C173 N174 C175 N176 -5(2) .
C173 N174 C175 C164 173.4(13) .
C163 C164 C175 N176 -174.6(18) .
C165 C164 C175 N176 11(2) .
C163 C164 C175 N174 7(2) .
C165 C164 C175 N174 -167.7(15) .
N174 C175 N176 C171 4(2) .
C164 C175 N176 C171 -174.2(13) .
N172 C171 N176 C175 0(2) .
C144 C171 N176 C175 -179.1(12) .
C206 N201 C202 C203 2(3) .
Zn3B N201 C202 C203 -174.5(16) .
Zn3A N201 C202 C203 -172.7(14) .
N201 C202 C203 C204 -1(3) .
C202 C203 C204 C205 0(2) .
C202 C203 C204 C231 178.2(14) .
C203 C204 C205 C206 2(2) .
C231 C204 C205 C206 -177.1(12) .
C204 C205 C206 N201 -1(2) .
C202 N201 C206 C205 -1(2) .
Zn3B N201 C206 C205 175.3(12) .
Zn3A N201 C206 C205 174.1(11) .
C216 N211 C212 C213 -5(3) .
Zn4B N211 C212 C213 178.3(16) .
Zn4A N211 C212 C213 174.3(18) .
N211 C212 C213 C214 3(3) .
C212 C213 C214 C215 1(3) .
C212 C213 C214 C233 177.6(17) .
C213 C214 C215 C216 -2(2) .
C233 C214 C215 C216 -178.7(14) .
C212 N211 C216 C215 4(3) .
Zn4B N211 C216 C215 -179.2(14) .
Zn4A N211 C216 C215 -175.4(14) .
C214 C215 C216 N211 -1(3) .
C226 N221 C222 C223 -5(3) .
Zn5 N221 C222 C223 174.7(13) 3_445
N221 C222 C223 C224 5(3) .
C222 C223 C224 C225 -6(3) .
C222 C223 C224 C235 -180.0(13) .
C223 C224 C225 C226 8(4) .
C235 C224 C225 C226 -178(2) .
C222 N221 C226 C225 7(4) .
Zn5 N221 C226 C225 -173(3) 3_445
C224 C225 C226 N221 -8(5) .
C203 C204 C231 N232 15.3(17) .
C205 C204 C231 N232 -166.0(11) .
C203 C204 C231 N236 -167.1(12) .
C205 C204 C231 N236 11.5(15) .
N236 C231 N232 C233 -3.9(16) .
C204 C231 N232 C233 173.4(9) .
C231 N232 C233 N234 -0.5(16) .
C231 N232 C233 C214 179.9(10) .
C213 C214 C233 N234 -23(2) .
C215 C214 C233 N234 153.6(13) .
C213 C214 C233 N232 156.6(15) .
C215 C214 C233 N232 -26.8(19) .
N232 C233 N234 C235 3.3(16) .
C214 C233 N234 C235 -177.0(10) .
C233 N234 C235 N236 -2.3(16) .
C233 N234 C235 C224 -179.5(10) .
C223 C224 C235 N234 -169.0(13) .
C225 C224 C235 N234 17(2) .
C223 C224 C235 N236 13.6(17) .
C225 C224 C235 N236 -160.1(19) .
N232 C231 N236 C235 4.9(15) .
C204 C231 N236 C235 -172.5(9) .
N234 C235 N236 C231 -1.5(15) .
C224 C235 N236 C231 175.8(9) .
C246 N241 C242 C243 0(2) .
Zn5 N241 C242 C243 -175.4(10) .
N241 C242 C243 C244 0(2) .
C242 C243 C244 C245 -2(2) .
C242 C243 C244 C271 177.5(11) .
C243 C244 C245 C246 4(2) .
C271 C244 C245 C246 -175.6(14) .
C242 N241 C246 C245 2(3) .
Zn5 N241 C246 C245 177.6(14) .
C244 C245 C246 N241 -4(3) .
C256 N251 C252 C253 4(3) .
Zn4A N251 C252 C253 -178.0(18) .
Zn4B N251 C252 C253 -176.8(18) .
N251 C252 C253 C254 -6(4) .
C252 C253 C254 C255 4(3) .
C252 C253 C254 C273 -173.5(18) .
C253 C254 C255 C256 -2(2) .
C273 C254 C255 C256 176.3(13) .
C252 N251 C256 C255 -1(2) .
Zn4A N251 C256 C255 -179.7(13) .
Zn4B N251 C256 C255 179.6(12) .
C254 C255 C256 N251 0(2) .
C266 N261 C262 C263 -10(3) .
Zn6B N261 C262 C263 -176.4(15) 1_554
Zn6A N261 C262 C263 164.7(15) 1_554
N261 C262 C263 C264 5(3) .
C262 C263 C264 C265 0(3) .
C262 C263 C264 C275 177.6(16) .
C263 C264 C265 C266 2(3) .
C275 C264 C265 C266 -176.3(18) .
C245 C244 C271 N272 -4.4(19) .
C243 C244 C271 N272 176.5(12) .
C245 C244 C271 N276 176.7(13) .
C243 C244 C271 N276 -2.4(17) .
C262 N261 C266 C265 12(3) .
Zn6B N261 C266 C265 177.0(18) 1_554
Zn6A N261 C266 C265 -163.5(19) 1_554
C264 C265 C266 N261 -8(4) .
N276 C271 N272 C273 -1.6(18) .
C244 C271 N272 C273 179.6(10) .
C271 N272 C273 N274 -4.7(17) .
C271 N272 C273 C254 174.3(11) .
C253 C254 C273 N274 175.9(15) .
C255 C254 C273 N274 -2.0(18) .
C253 C254 C273 N272 -3(2) .
C255 C254 C273 N272 178.9(11) .
N272 C273 N274 C275 7.2(17) .
C254 C273 N274 C275 -171.8(11) .
C273 N274 C275 N276 -3.8(18) .
C273 N274 C275 C264 173.7(10) .
C265 C264 C275 N274 1(2) .
C263 C264 C275 N274 -176.3(14) .
C265 C264 C275 N276 179.0(15) .
C263 C264 C275 N276 1(2) .
N272 C271 N276 C275 4.7(17) .
C244 C271 N276 C275 -176.5(10) .
N274 C275 N276 C271 -1.8(17) .
C264 C275 N276 C271 -179.2(10) .
C305 S301 C302 C303 4(4) .
C305 S301 C302 C316 -172(4) .
C316 C302 C303 C304 179(5) .
S301 C302 C303 C304 4(5) .
C316 C302 C303 C317 -11(9) .
S301 C302 C303 C317 174(4) .
C302 C303 C304 C305 -13(6) .
C317 C303 C304 C305 176(5) .
C302 C303 C304 C306 169(4) .
C317 C303 C304 C306 -2(7) .
C303 C304 C305 S301 16(6) .
C306 C304 C305 S301 -165(4) .
C302 S301 C305 C304 -13(5) .
C305 C304 C306 C307 106(5) .
C303 C304 C306 C307 -76(5) .
C305 C304 C306 C311 -74(6) .
C303 C304 C306 C311 104(4) .
C311 C306 C307 C308 0.0 .
C304 C306 C307 C308 180(2) .
C311 C306 C307 C318 173(2) .
C304 C306 C307 C318 -8(3) .
C306 C307 C308 C309 0.0 .
C318 C307 C308 C309 -173(2) .
C307 C308 C309 C310 0.0 .
C308 C309 C310 C311 0.0 .
C308 C309 C310 C315 180.0 .
C309 C310 C311 C312 180.0 .
C315 C310 C311 C312 0.0 .
C309 C310 C311 C306 0.0 .
C315 C310 C311 C306 180.0 .
C307 C306 C311 C310 0.0 .
C304 C306 C311 C310 -180(2) .
C307 C306 C311 C312 180.0 .
C304 C306 C311 C312 0(2) .
C310 C311 C312 C313 0.0 .
C306 C311 C312 C313 180.0 .
C311 C312 C313 C314 0.0 .
C312 C313 C314 C315 0.0 .
C313 C314 C315 C310 0.0 .
C309 C310 C315 C314 180.0 .
C311 C310 C315 C314 0.0 .
C308 C307 C318 C319 -46(5) .
C306 C307 C318 C319 141(4) .
C308 C307 C318 C320 73(4) .
C306 C307 C318 C320 -99(5) .
C405 S401 C402 C403 4(4) .
C405 S401 C402 C416 -170(5) .
C416 C402 C403 C404 172(5) .
S401 C402 C403 C404 -1(6) .
C416 C402 C403 C417 0(9) .
S401 C402 C403 C417 -174(4) .
C402 C403 C404 C405 -3(6) .
C417 C403 C404 C405 170(5) .
C402 C403 C404 C406 -179(4) .
C417 C403 C404 C406 -6(7) .
C403 C404 C405 S401 6(6) .
C406 C404 C405 S401 -178(3) .
C402 S401 C405 C404 -6(5) .
C405 C404 C406 C411 -83(6) .
C403 C404 C406 C411 92(5) .
C405 C404 C406 C407 100(5) .
C403 C404 C406 C407 -84(5) .
C411 C406 C407 C408 1(5) .
C404 C406 C407 C408 178(3) .
C411 C406 C407 C418 177(3) .
C404 C406 C407 C418 -6(4) .
C406 C407 C408 C409 -5(5) .
C418 C407 C408 C409 179(3) .
C407 C408 C409 C410 10(6) .
C408 C409 C410 C415 -176(4) .
C408 C409 C410 C411 -12(6) .
C407 C406 C411 C412 178(4) .
C404 C406 C411 C412 1(5) .
C407 C406 C411 C410 -3(6) .
C404 C406 C411 C410 180(4) .
C409 C410 C411 C406 8(6) .
C415 C410 C411 C406 173(4) .
C409 C410 C411 C412 -173(3) .
C415 C410 C411 C412 -9(7) .
C406 C411 C412 C413 -175(4) .
C410 C411 C412 C413 6(6) .
C411 C412 C413 C414 -3(6) .
C412 C413 C414 C415 2(6) .
C413 C414 C415 C410 -5(7) .
C409 C410 C415 C414 172(5) .
C411 C410 C415 C414 8(6) .
C408 C407 C418 C419 -65(5) .
C406 C407 C418 C419 119(5) .
C408 C407 C418 C420 67(5) .
C406 C407 C418 C420 -109(5) .
C95A C90A C91A C92A -50(9) .
C90A C91A C92A C93A 42(10) .
C91A C92A C93A C94A -50(9) .
C95A C94A C93A C92A 65(7) .
C91A C90A C95A C94A 65(7) .
C93A C94A C95A C90A -72(5) .
