#------------------------------------------------------------------------------
#$Date: 2015-07-10 23:28:56 +0300 (Fri, 10 Jul 2015) $
#$Revision: 143340 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/96/1519637.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_1519637
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            'C87.64 H68.04 I12 N24 S0.62 Zn6'
_chemical_formula_weight         3392.41
_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                 101.454(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.4391(11)
_cell_length_b                   15.0959(3)
_cell_length_c                   29.9556(10)
_cell_measurement_reflns_used    13353
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.8890
_cell_measurement_theta_min      4.1680
_cell_volume                     15263.4(8)
_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 0.985
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56083
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.380
_diffrn_reflns_theta_min         3.431
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.476
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_correction_T_min  0.219
_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    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             6351
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.874
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details
;
 Flack x determined using 7144 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.102(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1542
_refine_ls_number_reflns         30123
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1555P)²+38.5837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2612
_reflns_Friedel_coverage         0.886
_reflns_friedel_fraction_full    0.994
_reflns_friedel_fraction_max     0.945
_reflns_number_gt                20640
_reflns_number_total             30123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc01681a2.cif
_cod_data_source_block           c2
_cod_depositor_comments
'Adding full bibliography for 1519634--1519639.cif.'
_cod_database_code               1519637
_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   0.212
_shelx_estimated_absorpt_t_max   0.428
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
Zn1 Zn 0.57772(9) 0.2662(2) 0.84554(9) 0.0799(9) Uani 1 1 d . . . . .
Zn2 Zn 0.36566(9) 0.9727(2) 0.70934(15) 0.1077(14) Uani 1 1 d . . . . .
Zn4 Zn 0.08164(8) 1.00737(19) 0.34312(8) 0.0639(6) Uani 1 1 d . . . . .
Zn5 Zn -0.13160(9) 0.2929(2) 0.20486(15) 0.1135(15) Uani 1 1 d . . . . .
Zn6 Zn 0.17805(18) 0.5281(2) 0.0268(2) 0.139(2) Uani 1 1 d . . . . .
Zn3A Zn 0.1697(5) 0.2452(12) 0.5182(4) 0.063(3) Uani 0.47(3) 1 d . . P A 1
I11A I 0.61283(19) 0.1512(4) 0.8033(3) 0.0850(18) Uani 0.62(3) 1 d . . P B 1
I12A I 0.5242(3) 0.2377(5) 0.8899(4) 0.0877(17) Uani 0.62(3) 1 d . . P B 1
I21A I 0.3411(3) 0.9137(7) 0.7870(3) 0.099(2) Uani 0.386(18) 1 d . . P C 1
I22A I 0.3681(2) 1.1275(3) 0.6943(4) 0.088(3) Uani 0.386(18) 1 d . . P C 1
I31A I 0.2294(3) 0.1514(5) 0.5475(3) 0.083(2) Uani 0.47(3) 1 d . . P A 1
I32A I 0.1268(3) 0.2348(6) 0.43943(19) 0.089(2) Uani 0.47(3) 1 d . . P A 1
I41A I 0.02972(19) 1.0383(4) 0.3906(2) 0.0636(14) Uani 0.65(3) 1 d . . P D 1
I42A I 0.1198(5) 1.1176(7) 0.3026(3) 0.090(2) Uani 0.65(3) 1 d . . P D 1
I51A I -0.1612(8) 0.339(2) 0.2850(10) 0.149(7) Uani 0.28(5) 1 d . . P E 1
I52A I -0.1126(10) 0.1517(13) 0.1668(10) 0.138(8) Uani 0.28(5) 1 d . . P E 1
I61A I 0.1475(9) 0.5705(10) -0.0455(7) 0.175(7) Uani 0.56(3) 1 d . . P F 1
I62A I 0.2500(6) 0.6039(8) 0.0703(11) 0.183(8) Uani 0.56(3) 1 d . . P F 1
N101 N 0.5611(5) 0.3647(11) 0.7983(6) 0.070(4) Uani 1 1 d . . . . .
C102 C 0.5294(5) 0.4198(14) 0.8003(7) 0.066(5) Uani 1 1 d . . . . .
H102 H 0.5118 0.4065 0.8202 0.079 Uiso 1 1 calc R U . . .
C103 C 0.5233(6) 0.4958(14) 0.7726(7) 0.068(5) Uani 1 1 d . . . . .
H103 H 0.5017 0.5343 0.7740 0.082 Uiso 1 1 calc R U . . .
C104 C 0.5485(5) 0.5148(11) 0.7434(6) 0.057(4) Uani 1 1 d . . . . .
C105 C 0.5784(7) 0.4596(15) 0.7417(8) 0.079(6) Uani 1 1 d . . . . .
H105 H 0.5953 0.4704 0.7207 0.095 Uiso 1 1 calc R U . . .
C106 C 0.5849(8) 0.3891(19) 0.7692(9) 0.092(7) Uani 1 1 d . . . . .
H106 H 0.6076 0.3539 0.7684 0.111 Uiso 1 1 calc R U . . .
N111 N 0.4172(5) 0.8999(11) 0.7074(8) 0.094(7) Uani 1 1 d . . . . .
C112 C 0.4346(10) 0.898(3) 0.6669(12) 0.142(15) Uani 1 1 d . . . . .
H112 H 0.4244 0.9337 0.6413 0.170 Uiso 1 1 calc R U . . .
C113 C 0.4624(9) 0.8492(18) 0.6668(10) 0.105(9) Uani 1 1 d . . . . .
H113 H 0.4738 0.8526 0.6405 0.126 Uiso 1 1 calc R U . . .
C114 C 0.4796(5) 0.7905(12) 0.6989(6) 0.059(4) Uani 1 1 d . . . . .
C116 C 0.4315(7) 0.8431(16) 0.7407(9) 0.088(7) Uani 1 1 d . . . . .
H116 H 0.4195 0.8391 0.7667 0.105 Uiso 1 1 calc R U . . .
C115 C 0.4630(6) 0.7908(18) 0.7379(7) 0.080(6) Uani 1 1 d . . . . .
H115 H 0.4740 0.7538 0.7629 0.096 Uiso 1 1 calc R U . . .
N121 N 0.6355(5) 0.7279(12) 0.5662(7) 0.076(4) Uani 1 1 d . . . . .
C122 C 0.6410(11) 0.659(2) 0.5941(12) 0.143(16) Uani 1 1 d . . . . .
H122 H 0.6587 0.6144 0.5882 0.172 Uiso 1 1 calc R U . . .
C123 C 0.6212(11) 0.646(2) 0.6353(15) 0.156(18) Uani 1 1 d . . . . .
H123 H 0.6302 0.6078 0.6606 0.188 Uiso 1 1 calc R U . . .
C124 C 0.5858(6) 0.7019(13) 0.6281(9) 0.074(5) Uani 1 1 d . . . . .
C125 C 0.5775(7) 0.7621(18) 0.5946(8) 0.089(7) Uani 1 1 d . . . . .
H125 H 0.5531 0.7935 0.5902 0.106 Uiso 1 1 calc R U . . .
C126 C 0.6035(7) 0.7787(16) 0.5667(9) 0.088(7) Uani 1 1 d . . . . .
H126 H 0.5988 0.8283 0.5468 0.105 Uiso 1 1 calc R U . . .
C131 C 0.5438(5) 0.5981(12) 0.7150(6) 0.057(4) Uani 1 1 d . . . . .
N132 N 0.5151(5) 0.6571(11) 0.7235(5) 0.066(4) Uani 1 1 d . . . . .
C133 C 0.5118(5) 0.7265(12) 0.6958(5) 0.057(4) Uani 1 1 d . . . . .
N134 N 0.5328(4) 0.7438(11) 0.6630(5) 0.062(3) Uani 1 1 d . . . . .
C135 C 0.5589(5) 0.6829(12) 0.6593(6) 0.057(4) Uani 1 1 d . . . . .
N136 N 0.5663(4) 0.6099(9) 0.6857(5) 0.057(3) Uani 1 1 d . . . . .
N141 N 0.3264(5) 0.9120(11) 0.6580(7) 0.085(6) Uani 1 1 d . . . . .
C142 C 0.3199(6) 0.8230(14) 0.6628(9) 0.097(8) Uani 1 1 d . . . . .
H142 H 0.3331 0.7922 0.6892 0.116 Uiso 1 1 calc R U . . .
C143 C 0.2938(7) 0.7781(13) 0.6284(8) 0.089(7) Uani 1 1 d . . . . .
H143 H 0.2921 0.7153 0.6293 0.107 Uiso 1 1 calc R U . . .
C144 C 0.2703(4) 0.8244(12) 0.5928(6) 0.057(4) Uani 1 1 d . . . . .
C145 C 0.2765(6) 0.9139(12) 0.5917(8) 0.088(8) Uani 1 1 d . . . . .
H145 H 0.2619 0.9481 0.5674 0.106 Uiso 1 1 calc R U . . .
C146 C 0.3028(6) 0.9539(14) 0.6242(9) 0.102(9) Uani 1 1 d . . . . .
H146 H 0.3049 1.0166 0.6230 0.123 Uiso 1 1 calc R U . . .
N151 N 0.1856(6) 0.3799(10) 0.5267(6) 0.077(5) Uani 1 1 d . . . . .
C152 C 0.1655(9) 0.4335(16) 0.4980(10) 0.105(9) Uani 1 1 d . . . . .
H152 H 0.1446 0.4093 0.4759 0.126 Uiso 1 1 calc R U . . .
C153 C 0.1719(11) 0.5226(17) 0.4966(8) 0.111(10) Uani 1 1 d . . . . .
H153 H 0.1570 0.5572 0.4727 0.133 Uiso 1 1 calc R U . . .
C154 C 0.1995(6) 0.5621(13) 0.5296(7) 0.069(5) Uani 1 1 d . . . . .
C155 C 0.2222(9) 0.5064(16) 0.5629(13) 0.127(13) Uani 1 1 d . . . . .
H155 H 0.2437 0.5295 0.5845 0.153 Uiso 1 1 calc R U . . .
C156 C 0.2117(10) 0.4125(14) 0.5634(11) 0.114(10) Uani 1 1 d . . . . .
H156 H 0.2227 0.3755 0.5884 0.136 Uiso 1 1 calc R U . . .
N161 N 0.1235(5) 0.9371(11) 0.3886(6) 0.074(4) Uani 1 1 d . . . . .
C162 C 0.1228(8) 0.8491(14) 0.3875(9) 0.113(11) Uani 1 1 d . . . . .
H162 H 0.1048 0.8207 0.3636 0.136 Uiso 1 1 calc R U . . .
C163 C 0.1478(8) 0.7952(15) 0.4208(10) 0.115(11) Uani 1 1 d . . . . .
H163 H 0.1495 0.7329 0.4169 0.138 Uiso 1 1 calc R U . . .
C164 C 0.1704(5) 0.8387(12) 0.4600(7) 0.064(5) Uani 1 1 d . . . . .
C165 C 0.1752(6) 0.9295(15) 0.4543(7) 0.074(5) Uani 1 1 d . . . . .
H165 H 0.1949 0.9623 0.4744 0.089 Uiso 1 1 calc R U . . .
C166 C 0.1497(7) 0.9707(15) 0.4175(7) 0.080(6) Uani 1 1 d . . . . .
H166 H 0.1532 1.0327 0.4147 0.096 Uiso 1 1 calc R U . . .
C171 C 0.2406(5) 0.7781(11) 0.5586(7) 0.064(5) Uani 1 1 d . . . . .
N172 N 0.2359(4) 0.6924(9) 0.5633(5) 0.059(4) Uani 1 1 d . . . . .
C173 C 0.2069(6) 0.6587(13) 0.5306(7) 0.066(5) Uani 1 1 d . . . . .
N174 N 0.1844(4) 0.7018(9) 0.4969(5) 0.055(3) Uani 1 1 d . . . . .
C175 C 0.1935(5) 0.7877(11) 0.4946(7) 0.060(4) Uani 1 1 d . . . . .
N176 N 0.2215(4) 0.8294(9) 0.5244(6) 0.062(4) Uani 1 1 d . . . . .
N201 N 0.0621(4) 0.9041(11) 0.2972(5) 0.062(4) Uani 1 1 d . . . . .
C202 C 0.0357(5) 0.8485(13) 0.3007(6) 0.061(4) Uani 1 1 d . . . . .
H202 H 0.0204 0.8607 0.3231 0.073 Uiso 1 1 calc R U . . .
C203 C 0.0264(5) 0.7731(13) 0.2761(6) 0.059(4) Uani 1 1 d . . . . .
H203 H 0.0052 0.7356 0.2804 0.071 Uiso 1 1 calc R U . . .
C204 C 0.0497(5) 0.7539(14) 0.2441(6) 0.066(5) Uani 1 1 d . . . . .
C205 C 0.0778(7) 0.8165(16) 0.2372(7) 0.080(6) Uani 1 1 d . . . . .
H205 H 0.0931 0.8086 0.2143 0.096 Uiso 1 1 calc R U . . .
C206 C 0.0827(6) 0.8920(12) 0.2656(8) 0.071(5) Uani 1 1 d . . . . .
H206 H 0.1017 0.9355 0.2615 0.086 Uiso 1 1 calc R U . . .
N211 N -0.0813(6) 0.3683(14) 0.2055(7) 0.086(6) Uani 1 1 d . . . . .
C212 C -0.0664(8) 0.3675(15) 0.1730(10) 0.101(9) Uani 1 1 d . . . . .
H212 H -0.0768 0.3259 0.1499 0.121 Uiso 1 1 calc R U . . .
C213 C -0.0330(7) 0.425(2) 0.1642(10) 0.101(8) Uani 1 1 d . . . . .
H213 H -0.0220 0.4233 0.1376 0.121 Uiso 1 1 calc R U . . .
C214 C -0.0207(5) 0.4831(12) 0.2021(8) 0.072(6) Uani 1 1 d . . . . .
C215 C -0.0360(6) 0.4812(14) 0.2375(8) 0.074(6) Uani 1 1 d . . . . .
H215 H -0.0263 0.5192 0.2625 0.089 Uiso 1 1 calc R U . . .
C216 C -0.0670(6) 0.4227(15) 0.2391(9) 0.081(6) Uani 1 1 d . . . . .
H216 H -0.0782 0.4220 0.2656 0.097 Uiso 1 1 calc R U . . .
N221 N 0.1412(8) 0.5420(13) 0.0732(9) 0.104(7) Uani 1 1 d . . . . .
C222 C 0.1073(10) 0.5045(19) 0.0667(9) 0.102(8) Uani 1 1 d . . . . .
H222 H 0.0995 0.4693 0.0401 0.123 Uiso 1 1 calc R U . . .
C223 C 0.0810(8) 0.5124(17) 0.0964(8) 0.085(6) Uani 1 1 d . . . . .
H223 H 0.0584 0.4753 0.0937 0.102 Uiso 1 1 calc R U . . .
C224 C 0.0891(6) 0.5757(12) 0.1295(7) 0.065(5) Uani 1 1 d . . . . .
C225 C 0.1248(7) 0.6148(15) 0.1348(9) 0.091(7) Uani 1 1 d . . . . .
H225 H 0.1310 0.6582 0.1582 0.109 Uiso 1 1 calc R U . . .
C226 C 0.1513(9) 0.5987(18) 0.1112(11) 0.103(8) Uani 1 1 d . . . . .
H226 H 0.1769 0.6243 0.1190 0.123 Uiso 1 1 calc R U . . .
C231 C 0.0444(5) 0.6701(12) 0.2183(6) 0.063(5) Uani 1 1 d . . . . .
N232 N 0.0172(4) 0.6148(10) 0.2237(5) 0.059(4) Uani 1 1 d . . . . .
C233 C 0.0123(5) 0.5460(13) 0.1956(6) 0.060(4) Uani 1 1 d . . . . .
N234 N 0.0333(4) 0.5270(10) 0.1657(6) 0.068(4) Uani 1 1 d . . . . .
C235 C 0.0638(6) 0.5878(12) 0.1649(7) 0.066(5) Uani 1 1 d . . . . .
N236 N 0.0690(5) 0.6616(11) 0.1890(5) 0.065(4) Uani 1 1 d . . . . .
N241 N 0.1905(8) 0.3942(14) 0.0308(11) 0.112(8) Uani 1 1 d . . . . .
C242 C 0.2179(10) 0.357(2) 0.0561(12) 0.131(13) Uani 1 1 d . . . . .
H242 H 0.2383 0.3934 0.0724 0.157 Uiso 1 1 calc R U . . .
C243 C 0.2219(9) 0.2701(16) 0.0629(10) 0.112(10) Uani 1 1 d . . . . .
H243 H 0.2404 0.2493 0.0886 0.134 Uiso 1 1 calc R U . . .
C244 C 0.2010(6) 0.2116(13) 0.0352(8) 0.074(6) Uani 1 1 d . . . . .
C245 C 0.1726(8) 0.2503(16) -0.0004(9) 0.095(8) Uani 1 1 d . . . . .
H245 H 0.1564 0.2153 -0.0231 0.114 Uiso 1 1 calc R U . . .
C246 C 0.1699(12) 0.3427(19) -0.0002(11) 0.124(12) Uani 1 1 d . . . . .
H246 H 0.1518 0.3700 -0.0244 0.149 Uiso 1 1 calc R U . . .
N251 N 0.1200(5) -0.1623(10) -0.1108(6) 0.080(5) Uani 1 1 d . . . . .
C252 C 0.1133(10) -0.0769(19) -0.0985(12) 0.159(18) Uani 1 1 d . . . . .
H252 H 0.0903 -0.0482 -0.1148 0.191 Uiso 1 1 calc R U . . .
C253 C 0.1357(8) -0.0322(13) -0.0666(10) 0.116(11) Uani 1 1 d . . . . .
H253 H 0.1296 0.0280 -0.0619 0.139 Uiso 1 1 calc R U . . .
C254 C 0.1663(5) -0.0682(12) -0.0407(7) 0.067(5) Uani 1 1 d . . . . .
C255 C 0.1721(7) -0.1567(14) -0.0458(9) 0.102(10) Uani 1 1 d . . . . .
H255 H 0.1922 -0.1864 -0.0247 0.123 Uiso 1 1 calc R U . . .
C256 C 0.1495(7) -0.2037(14) -0.0807(8) 0.094(8) Uani 1 1 d . . . . .
H256 H 0.1544 -0.2650 -0.0841 0.113 Uiso 1 1 calc R U . . .
N261 N 0.3280(5) -0.1405(12) 0.1564(7) 0.083(6) Uani 1 1 d . . . . .
C262 C 0.3070(6) -0.1843(15) 0.1207(9) 0.084(7) Uani 1 1 d . . . . .
H262 H 0.3121 -0.2456 0.1173 0.101 Uiso 1 1 calc R U . . .
C263 C 0.2776(6) -0.1428(15) 0.0880(10) 0.102(9) Uani 1 1 d . . . . .
H263 H 0.2631 -0.1742 0.0625 0.123 Uiso 1 1 calc R U . . .
C264 C 0.2708(5) -0.0539(12) 0.0947(8) 0.072(5) Uani 1 1 d . . . . .
C265 C 0.2924(6) -0.0093(14) 0.1318(8) 0.082(7) Uani 1 1 d . . . . .
H265 H 0.2873 0.0508 0.1381 0.098 Uiso 1 1 calc R U . . .
C266 C 0.3221(8) -0.0581(15) 0.1594(8) 0.099(9) Uani 1 1 d . . . . .
H266 H 0.3396 -0.0268 0.1826 0.119 Uiso 1 1 calc R U . . .
C271 C 0.2063(5) 0.1152(12) 0.0332(7) 0.063(5) Uani 1 1 d . . . . .
N272 N 0.1818(5) 0.0684(11) 0.0037(7) 0.072(4) Uani 1 1 d . . . . .
C273 C 0.1907(5) -0.0171(12) -0.0001(7) 0.061(4) Uani 1 1 d . . . . .
N274 N 0.2205(4) -0.0585(10) 0.0263(5) 0.060(4) Uani 1 1 d . . . . .
C275 C 0.2406(5) -0.0090(12) 0.0598(7) 0.060(4) Uani 1 1 d . . . . .
N276 N 0.2353(5) 0.0793(10) 0.0650(7) 0.069(4) Uani 1 1 d . . . . .
Zn3B Zn 0.1783(7) 0.2412(12) 0.5286(8) 0.113(5) Uani 0.53(3) 1 d . . P A 2
I11B I 0.6153(4) 0.1524(8) 0.8143(7) 0.150(7) Uani 0.38(3) 1 d . . P B 2
I12B I 0.5185(5) 0.2442(9) 0.8807(5) 0.121(5) Uani 0.38(3) 1 d . . P B 2
I21B I 0.3469(2) 0.9565(10) 0.7777(3) 0.146(4) Uani 0.614(18) 1 d . . P C 2
I22B I 0.3826(3) 1.1233(2) 0.6657(5) 0.141(5) Uani 0.614(18) 1 d . . P C 2
I31B I 0.2424(5) 0.1575(7) 0.5670(9) 0.142(5) Uani 0.53(3) 1 d . . P A 2
I32B I 0.1395(5) 0.2035(10) 0.4485(6) 0.133(4) Uani 0.53(3) 1 d . . P A 2
I41B I 0.0223(8) 1.0238(16) 0.3837(6) 0.107(5) Uani 0.35(3) 1 d . . P D 2
I42B I 0.1096(4) 1.1252(10) 0.3041(6) 0.080(3) Uani 0.35(3) 1 d . . P D 2
I51B I -0.1501(5) 0.3156(11) 0.2783(4) 0.156(4) Uani 0.72(5) 1 d . . P E 2
I52B I -0.1227(4) 0.1403(6) 0.1740(4) 0.192(4) Uani 0.72(5) 1 d . . P E 2
I61B I 0.1275(4) 0.5442(7) -0.0583(3) 0.110(3) Uani 0.44(3) 1 d . . P F 2
I62B I 0.2319(4) 0.6150(5) 0.0477(4) 0.109(3) Uani 0.44(3) 1 d . . P F 2
S301 S 0.4958(8) 1.0799(15) 0.6325(5) 0.132(7) Uani 0.371(6) 1 d D U P G -1
C302 C 0.4595(17) 1.097(6) 0.5848(12) 0.147(13) Uani 0.371(6) 1 d D U P G -1
C303 C 0.4653(13) 1.053(3) 0.5459(9) 0.140(13) Uani 0.371(6) 1 d D U P G -1
C304 C 0.5048(16) 1.012(5) 0.5540(10) 0.120(11) Uani 0.371(6) 1 d D U P G -1
C305 C 0.5232(14) 1.024(5) 0.5999(12) 0.126(12) Uani 0.371(6) 1 d D U P G -1
H305 H 0.5491 1.0022 0.6120 0.151 Uiso 0.371(6) 1 calc R U P G -1
C306 C 0.5178(6) 0.9734(12) 0.5136(6) 0.093(10) Uani 0.371(6) 1 d DG U P G -1
C307 C 0.5432(7) 1.0211(13) 0.4919(7) 0.097(10) Uani 0.371(6) 1 d DG U P G -1
C308 C 0.5639(6) 0.9781(15) 0.4628(7) 0.086(11) Uani 0.371(6) 1 d DG U P G -1
H308 H 0.5812 1.0107 0.4480 0.103 Uiso 0.371(6) 1 calc R U P G -1
C309 C 0.5591(6) 0.8875(15) 0.4555(7) 0.082(10) Uani 0.371(6) 1 d G U P G -1
H309 H 0.5733 0.8582 0.4356 0.099 Uiso 0.371(6) 1 calc R U P G -1
C310 C 0.5338(5) 0.8398(12) 0.4772(5) 0.082(10) Uani 0.371(6) 1 d G U P G -1
C311 C 0.5131(4) 0.8828(12) 0.5063(5) 0.078(9) Uani 0.371(6) 1 d G U P G -1
C312 C 0.4877(6) 0.8351(14) 0.5280(6) 0.062(8) Uani 0.371(6) 1 d G U P G -1
H312 H 0.4736 0.8644 0.5479 0.074 Uiso 0.371(6) 1 calc R U P G -1
C313 C 0.4830(6) 0.7444(14) 0.5207(6) 0.058(9) Uani 0.371(6) 1 d G U P G -1
H313 H 0.4656 0.7118 0.5355 0.069 Uiso 0.371(6) 1 calc R U P G -1
C314 C 0.5037(7) 0.7015(12) 0.4916(7) 0.059(10) Uani 0.371(6) 1 d G U P G -1
H314 H 0.5004 0.6396 0.4865 0.071 Uiso 0.371(6) 1 calc R U P G -1
C315 C 0.5291(7) 0.7492(13) 0.4699(6) 0.068(10) Uani 0.371(6) 1 d G U P G -1
H315 H 0.5432 0.7199 0.4500 0.082 Uiso 0.371(6) 1 calc R U P G -1
C316 C 0.4193(16) 1.133(6) 0.588(2) 0.19(3) Uani 0.371(6) 1 d D U P G -1
H417 H 0.4208 1.1614 0.6180 0.284 Uiso 0.371(6) 1 calc R U P G -1
H418 H 0.4109 1.1769 0.5641 0.284 Uiso 0.371(6) 1 calc R U P G -1
H419 H 0.4000 1.0847 0.5848 0.284 Uiso 0.371(6) 1 calc R U P G -1
C317 C 0.4385(19) 1.051(5) 0.4995(13) 0.20(3) Uani 0.371(6) 1 d D U P G -1
H420 H 0.4508 1.0146 0.4789 0.299 Uiso 0.371(6) 1 calc R U P G -1
H421 H 0.4129 1.0251 0.5020 0.299 Uiso 0.371(6) 1 calc R U P G -1
H422 H 0.4345 1.1112 0.4873 0.299 Uiso 0.371(6) 1 calc R U P G -1
C318 C 0.5489(11) 1.1199(16) 0.4991(11) 0.112(14) Uani 0.371(6) 1 d D U P G -1
H318 H 0.5262 1.1457 0.5110 0.135 Uiso 0.371(6) 1 calc R U P G -1
C319 C 0.549(3) 1.155(5) 0.4503(14) 0.15(2) Uani 0.371(6) 1 d D U P G -1
H423 H 0.5521 1.2190 0.4511 0.231 Uiso 0.371(6) 1 calc R U P G -1
H424 H 0.5702 1.1268 0.4384 0.231 Uiso 0.371(6) 1 calc R U P G -1
H425 H 0.5232 1.1397 0.4305 0.231 Uiso 0.371(6) 1 calc R U P G -1
C320 C 0.5885(16) 1.146(4) 0.530(2) 0.13(2) Uani 0.371(6) 1 d D U P G -1
H426 H 0.5900 1.2103 0.5334 0.199 Uiso 0.371(6) 1 calc R U P G -1
H427 H 0.5900 1.1189 0.5604 0.199 Uiso 0.371(6) 1 calc R U P G -1
H428 H 0.6105 1.1242 0.5170 0.199 Uiso 0.371(6) 1 calc R U P G -1
C90B C 0.0323(15) 0.436(2) -0.0253(18) 0.086(15) Uiso 0.374(4) 1 d D U P H -2
H90C H 0.0530 0.4508 0.0015 0.104 Uiso 0.374(4) 1 calc R U P H -2
H90D H 0.0238 0.4913 -0.0420 0.104 Uiso 0.374(4) 1 calc R U P H -2
C91B C -0.0032(19) 0.395(4) -0.009(3) 0.16(3) Uiso 0.374(4) 1 d D U P H -2
H91C H -0.0261 0.3930 -0.0347 0.190 Uiso 0.374(4) 1 calc R U P H -2
H91D H -0.0105 0.4342 0.0148 0.190 Uiso 0.374(4) 1 calc R U P H -2
C92B C 0.005(3) 0.302(4) 0.011(3) 0.19(3) Uiso 0.374(4) 1 d D U P H -2
H92C H -0.0198 0.2763 0.0172 0.223 Uiso 0.374(4) 1 calc R U P H -2
H92D H 0.0245 0.3052 0.0398 0.223 Uiso 0.374(4) 1 calc R U P H -2
C93B C 0.021(2) 0.240(3) -0.022(3) 0.16(3) Uiso 0.374(4) 1 d D U P H -2
H93C H 0.0285 0.1822 -0.0074 0.189 Uiso 0.374(4) 1 calc R U P H -2
H93D H 0.0004 0.2294 -0.0497 0.189 Uiso 0.374(4) 1 calc R U P H -2
C94B C 0.0578(16) 0.280(3) -0.037(2) 0.11(2) Uiso 0.374(4) 1 d D U P H -2
H94C H 0.0800 0.2819 -0.0105 0.135 Uiso 0.374(4) 1 calc R U P H -2
H94D H 0.0658 0.2412 -0.0604 0.135 Uiso 0.374(4) 1 calc R U P H -2
C95B C 0.0500(16) 0.374(3) -0.0566(16) 0.100(17) Uiso 0.374(4) 1 d D U P H -2
H95C H 0.0316 0.3699 -0.0864 0.120 Uiso 0.374(4) 1 calc R U P H -2
H95D H 0.0752 0.3991 -0.0617 0.120 Uiso 0.374(4) 1 calc R U P H -2
C90C C 0.6652(17) 1.265(5) 0.665(3) 0.130(19) Uani 0.258(12) 1 d D U P G 2
H90E H 0.6892 1.2996 0.6633 0.155 Uiso 0.258(12) 1 calc R U P G 2
H90F H 0.6633 1.2597 0.6972 0.155 Uiso 0.258(12) 1 calc R U P G 2
C91C C 0.6288(18) 1.317(3) 0.640(3) 0.118(18) Uani 0.258(12) 1 d D U P G 2
H91F H 0.6241 1.3678 0.6585 0.141 Uiso 0.258(12) 1 calc R U P G 2
H91E H 0.6345 1.3401 0.6107 0.141 Uiso 0.258(12) 1 calc R U P G 2
C92C C 0.5910(14) 1.260(4) 0.629(2) 0.106(17) Uani 0.258(12) 1 d D U P G 2
H92E H 0.5775 1.2652 0.6551 0.128 Uiso 0.258(12) 1 calc R U P G 2
H92F H 0.5732 1.2867 0.6023 0.128 Uiso 0.258(12) 1 calc R U P G 2
C93C C 0.5944(16) 1.161(4) 0.619(3) 0.114(18) Uani 0.258(12) 1 d D U P G 2
H93E H 0.5758 1.1471 0.5900 0.137 Uiso 0.258(12) 1 calc R U P G 2
H93F H 0.5856 1.1269 0.6433 0.137 Uiso 0.258(12) 1 calc R U P G 2
C94C C 0.636(2) 1.126(4) 0.615(3) 0.121(19) Uani 0.258(12) 1 d D U P G 2
H94E H 0.6369 1.0617 0.6212 0.145 Uiso 0.258(12) 1 calc R U P G 2
H94F H 0.6391 1.1342 0.5829 0.145 Uiso 0.258(12) 1 calc R U P G 2
C95C C 0.6704(17) 1.171(5) 0.646(3) 0.133(19) Uani 0.258(12) 1 d D U P G 2
H95E H 0.6928 1.1735 0.6301 0.159 Uiso 0.258(12) 1 calc R U P G 2
H95F H 0.6787 1.1318 0.6731 0.159 Uiso 0.258(12) 1 calc R U P G 2
S401 S 0.1038(6) 0.2274(11) 0.0912(5) 0.068(4) Uani 0.251(8) 1 d D U P H 1
C402 C 0.084(2) 0.169(2) 0.1309(19) 0.073(7) Uani 0.251(8) 1 d D U P H 1
C403 C 0.0864(11) 0.078(2) 0.1281(11) 0.081(8) Uani 0.251(8) 1 d D U P H 1
C404 C 0.1078(8) 0.056(2) 0.0928(11) 0.090(8) Uani 0.251(8) 1 d D U P H 1
C405 C 0.108(2) 0.131(2) 0.0635(16) 0.077(7) Uani 0.251(8) 1 d D U P H 1
H405 H 0.1098 0.1266 0.0324 0.092 Uiso 0.251(8) 1 calc R U P H 1
C406 C 0.1182(10) -0.033(2) 0.0818(12) 0.109(9) Uani 0.251(8) 1 d DG U P H 1
C407 C 0.0976(11) -0.070(3) 0.0414(12) 0.118(10) Uani 0.251(8) 1 d DG U P H 1
C408 C 0.1078(13) -0.153(3) 0.0278(13) 0.111(10) Uani 0.251(8) 1 d DG U P H 1
H408 H 0.0937 -0.1782 0.0001 0.133 Uiso 0.251(8) 1 calc R U P H 1
C409 C 0.1386(13) -0.200(2) 0.0545(15) 0.103(10) Uani 0.251(8) 1 d G U P H 1
H409 H 0.1455 -0.2571 0.0452 0.124 Uiso 0.251(8) 1 calc R U P H 1
C410 C 0.1592(10) -0.164(2) 0.0949(13) 0.109(10) Uani 0.251(8) 1 d G U P H 1
C411 C 0.1490(9) -0.080(2) 0.1086(11) 0.111(9) Uani 0.251(8) 1 d G U P H 1
C412 C 0.1696(11) -0.044(3) 0.1490(12) 0.116(11) Uani 0.251(8) 1 d G U P H 1
H412 H 0.1627 0.0133 0.1583 0.139 Uiso 0.251(8) 1 calc R U P H 1
C413 C 0.2004(12) -0.091(4) 0.1758(14) 0.115(12) Uani 0.251(8) 1 d G U P H 1
H413 H 0.2145 -0.0656 0.2034 0.138 Uiso 0.251(8) 1 calc R U P H 1
C414 C 0.2106(12) -0.174(4) 0.1621(16) 0.114(12) Uani 0.251(8) 1 d G U P H 1
H414 H 0.2317 -0.2061 0.1804 0.137 Uiso 0.251(8) 1 calc R U P H 1
C415 C 0.1900(12) -0.211(3) 0.1217(17) 0.113(11) Uani 0.251(8) 1 d G U P H 1
H415 H 0.1969 -0.2675 0.1124 0.135 Uiso 0.251(8) 1 calc R U P H 1
C416 C 0.0635(17) 0.216(4) 0.1639(17) 0.080(13) Uani 0.251(8) 1 d D U P H 1
H429 H 0.0656 0.2805 0.1598 0.120 Uiso 0.251(8) 1 calc R U P H 1
H430 H 0.0355 0.1992 0.1582 0.120 Uiso 0.251(8) 1 calc R U P H 1
H431 H 0.0761 0.2004 0.1951 0.120 Uiso 0.251(8) 1 calc R U P H 1
C417 C 0.0707(18) 0.008(3) 0.1562(17) 0.078(13) Uani 0.251(8) 1 d D U P H 1
H432 H 0.0771 -0.0510 0.1461 0.116 Uiso 0.251(8) 1 calc R U P H 1
H433 H 0.0830 0.0157 0.1884 0.116 Uiso 0.251(8) 1 calc R U P H 1
H434 H 0.0419 0.0143 0.1524 0.116 Uiso 0.251(8) 1 calc R U P H 1
C418 C 0.0647(13) -0.019(4) 0.0125(16) 0.128(12) Uani 0.251(8) 1 d D U P H 1
H416 H 0.0729 0.0435 0.0190 0.154 Uiso 0.251(8) 1 calc R U P H 1
C419 C 0.0240(15) -0.023(9) 0.026(3) 0.14(2) Uani 0.251(8) 1 d D U P H 1
H435 H 0.0049 0.0122 0.0050 0.217 Uiso 0.251(8) 1 calc R U P H 1
H436 H 0.0149 -0.0847 0.0257 0.217 Uiso 0.251(8) 1 calc R U P H 1
H437 H 0.0263 0.0008 0.0572 0.217 Uiso 0.251(8) 1 calc R U P H 1
C420 C 0.062(2) -0.026(8) -0.0393(15) 0.133(19) Uani 0.251(8) 1 d D U P H 1
H438 H 0.0394 0.0089 -0.0550 0.200 Uiso 0.251(8) 1 calc R U P H 1
H439 H 0.0864 -0.0040 -0.0471 0.200 Uiso 0.251(8) 1 calc R U P H 1
H440 H 0.0581 -0.0885 -0.0487 0.200 Uiso 0.251(8) 1 calc R U P H 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'
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
1 -8 12 0.0703 1.3294 -7.5373 11.8864 -0.6079 -0.7939 0.0091
13 1 13 0.0171 13.0165 1.0255 12.9856 0.4177 -0.9014 0.0362
-2 2 19 0.0256 -1.9746 2.0184 19.0032 0.1939 -0.7182 0.6751
13 0 14 0.0152 13.0190 0.0264 13.9915 0.3316 -0.9767 0.0261
15 0 -17 0.0281 14.9740 -0.0041 -17.0294 0.2786 0.3323 -0.9136
9 -9 2 0.0711 9.0121 -8.9914 2.0372 -0.5980 -0.6197 -0.5473
-1 10 2 0.0297 -1.0082 10.0031 1.9495 0.8768 0.2531 0.4705
-2 8 -9 0.0288 -2.0218 7.9903 -9.0451 0.6417 0.7023 0.1091
-19 0 13 0.0307 -18.9794 -0.0037 13.0322 -0.3796 -0.0453 0.9143
-4 -9 -5 0.0699 -3.6377 -9.2531 -4.7845 -0.9209 0.0242 -0.3891
-14 -2 -11 0.0437 -14.2944 -2.4377 -11.4045 -0.5672 0.8235 -0.0091
-9 0 -16 0.0328 -9.4860 -0.2639 -15.6161 -0.2798 0.9425 -0.1827
-4 2 -18 0.0300 -3.8498 1.8256 -17.7716 0.0246 0.9454 -0.3248
-3 0 19 0.0297 -3.3748 -0.0547 19.4230 -0.0208 -0.7621 0.6471
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 Zn1 N251 97.1(6) . 3_556
N101 Zn1 I11B 110.0(7) . .
N251 Zn1 I11B 104.5(7) 3_556 .
N101 Zn1 I12B 104.4(7) . .
N251 Zn1 I12B 109.6(7) 3_556 .
I11B Zn1 I12B 127.3(5) . .
N101 Zn1 I12A 110.8(6) . .
N251 Zn1 I12A 104.7(7) 3_556 .
N101 Zn1 I11A 104.1(6) . .
N251 Zn1 I11A 108.8(6) 3_556 .
I12A Zn1 I11A 127.3(2) . .
N141 Zn2 N111 100.4(7) . .
N141 Zn2 I21B 111.2(7) . .
N111 Zn2 I21B 111.1(7) . .
N141 Zn2 I22A 109.8(6) . .
N111 Zn2 I22A 116.5(6) . .
N141 Zn2 I22B 100.6(6) . .
N111 Zn2 I22B 99.2(7) . .
I21B Zn2 I22B 130.0(2) . .
N141 Zn2 I21A 102.6(7) . .
N111 Zn2 I21A 104.7(7) . .
I22A Zn2 I21A 120.1(3) . .
N161 Zn4 N201 98.1(7) . .
N161 Zn4 I42B 113.7(6) . .
N201 Zn4 I42B 109.5(6) . .
N161 Zn4 I41A 101.6(6) . .
N201 Zn4 I41A 109.5(5) . .
N161 Zn4 I42A 106.8(6) . .
N201 Zn4 I42A 107.4(5) . .
I41A Zn4 I42A 129.0(4) . .
N161 Zn4 I41B 104.6(6) . .
N201 Zn4 I41B 101.5(8) . .
I42B Zn4 I41B 125.5(5) . .
N261 Zn5 N211 100.7(6) 3_455 .
N261 Zn5 I51B 107.9(8) 3_455 .
N211 Zn5 I51B 106.4(7) . .
N261 Zn5 I52B 107.5(6) 3_455 .
N211 Zn5 I52B 110.1(8) . .
I51B Zn5 I52B 122.2(7) . .
N261 Zn5 I52A 106.8(7) 3_455 .
N211 Zn5 I52A 100.1(12) . .
N261 Zn5 I51A 99.7(8) 3_455 .
N211 Zn5 I51A 107.1(9) . .
I52A Zn5 I51A 137.5(13) . .
N241 Zn6 N221 102.0(10) . .
N241 Zn6 I62B 113.8(9) . .
N221 Zn6 I62B 109.5(8) . .
N241 Zn6 I61A 112.1(11) . .
N221 Zn6 I61A 112.1(9) . .
N241 Zn6 I61B 102.8(10) . .
N221 Zn6 I61B 104.4(8) . .
I62B Zn6 I61B 122.0(4) . .
N241 Zn6 I62A 102.7(10) . .
N221 Zn6 I62A 104.4(9) . .
I61A Zn6 I62A 121.4(4) . .
N121 Zn3A N151 102.2(11) 3_445 .
N121 Zn3A I31A 103.2(8) 3_445 .
N151 Zn3A I31A 109.0(8) . .
N121 Zn3A I32A 109.7(8) 3_445 .
N151 Zn3A I32A 105.2(8) . .
I31A Zn3A I32A 125.3(8) . .
C106 N101 C102 116.4(18) . .
C106 N101 Zn1 121.1(15) . .
C102 N101 Zn1 121.4(14) . .
N101 C102 C103 119.5(18) . .
N101 C102 H102 120.3 . .
C103 C102 H102 120.3 . .
C104 C103 C102 120.2(18) . .
C104 C103 H103 119.9 . .
C102 C103 H103 119.9 . .
C105 C104 C103 118.9(18) . .
C105 C104 C131 119.7(18) . .
C103 C104 C131 121.3(16) . .
C104 C105 C106 120(2) . .
C104 C105 H105 119.8 . .
C106 C105 H105 119.8 . .
C105 C106 N101 124(2) . .
C105 C106 H106 117.8 . .
N101 C106 H106 117.8 . .
C116 N111 C112 117(2) . .
C116 N111 Zn2 120(2) . .
C112 N111 Zn2 121.7(17) . .
C113 C112 N111 118(3) . .
C113 C112 H112 120.8 . .
N111 C112 H112 120.8 . .
C112 C113 C114 129(3) . .
C112 C113 H113 115.4 . .
C114 C113 H113 115.4 . .
C113 C114 C115 113.3(19) . .
C113 C114 C133 127(2) . .
C115 C114 C133 119.2(16) . .
N111 C116 C115 120(3) . .
N111 C116 H116 119.8 . .
C115 C116 H116 119.8 . .
C116 C115 C114 121(2) . .
C116 C115 H115 119.4 . .
C114 C115 H115 119.4 . .
C122 N121 C126 117(2) . .
C122 N121 Zn3B 113.5(18) . 3
C126 N121 Zn3B 129.5(17) . 3
C122 N121 Zn3A 120.9(17) . 3
C126 N121 Zn3A 121.5(17) . 3
N121 C122 C123 126(2) . .
N121 C122 H122 117.2 . .
C123 C122 H122 117.2 . .
C124 C123 C122 107(3) . .
C124 C123 H123 126.5 . .
C122 C123 H123 126.5 . .
C125 C124 C135 123(2) . .
C125 C124 C123 123(2) . .
C135 C124 C123 114(2) . .
C124 C125 C126 121(2) . .
C124 C125 H125 119.5 . .
C126 C125 H125 119.5 . .
N121 C126 C125 123(2) . .
N121 C126 H126 118.6 . .
C125 C126 H126 118.6 . .
N136 C131 N132 125.4(16) . .
N136 C131 C104 119.1(16) . .
N132 C131 C104 115.6(16) . .
C133 N132 C131 111.5(16) . .
N132 C133 N134 127.9(17) . .
N132 C133 C114 116.4(17) . .
N134 C133 C114 115.5(15) . .
C135 N134 C133 113.7(16) . .
N134 C135 N136 125.2(18) . .
N134 C135 C124 116.7(16) . .
N136 C135 C124 117.6(16) . .
C131 N136 C135 116.2(15) . .
C146 N141 C142 117.4(17) . .
C146 N141 Zn2 124.8(14) . .
C142 N141 Zn2 117.0(15) . .
N141 C142 C143 119(2) . .
N141 C142 H142 120.4 . .
C143 C142 H142 120.4 . .
C144 C143 C142 120.8(19) . .
C144 C143 H143 119.6 . .
C142 C143 H143 119.6 . .
C145 C144 C143 116.3(17) . .
C145 C144 C171 122.9(17) . .
C143 C144 C171 120.8(17) . .
C146 C145 C144 121.0(19) . .
C146 C145 H145 119.5 . .
C144 C145 H145 119.5 . .
N141 C146 C145 124(2) . .
N141 C146 H146 117.8 . .
C145 C146 H146 117.8 . .
C152 N151 C156 119.7(18) . .
C152 N151 Zn3A 115.8(15) . .
C156 N151 Zn3A 124.0(16) . .
C152 N151 Zn3B 126.4(17) . .
C156 N151 Zn3B 113.5(17) . .
N151 C152 C153 125(3) . .
N151 C152 H152 117.5 . .
C153 C152 H152 117.5 . .
C152 C153 C154 120(3) . .
C152 C153 H153 119.9 . .
C154 C153 H153 119.9 . .
C153 C154 C155 117(2) . .
C153 C154 C173 122(2) . .
C155 C154 C173 120.2(19) . .
C154 C155 C156 119(3) . .
C154 C155 H155 120.6 . .
C156 C155 H155 120.6 . .
N151 C156 C155 118(3) . .
N151 C156 H156 121.2 . .
C155 C156 H156 121.2 . .
C166 N161 C162 116.0(19) . .
C166 N161 Zn4 124.8(16) . .
C162 N161 Zn4 119.2(14) . .
N161 C162 C163 122.9(19) . .
N161 C162 H162 118.5 . .
C163 C162 H162 118.5 . .
C164 C163 C162 117.6(19) . .
C164 C163 H163 121.2 . .
C162 C163 H163 121.2 . .
C165 C164 C175 124.3(17) . .
C165 C164 C163 114(2) . .
C175 C164 C163 119.3(17) . .
C164 C165 C166 117.2(19) . .
C164 C165 H165 121.4 . .
C166 C165 H165 121.4 . .
N161 C166 C165 129(2) . .
N161 C166 H166 115.7 . .
C165 C166 H166 115.7 . .
N172 C171 N176 126.5(17) . .
N172 C171 C144 118.5(17) . .
N176 C171 C144 115.0(16) . .
C171 N172 C173 112.4(16) . .
N174 C173 N172 127.4(17) . .
N174 C173 C154 113.6(16) . .
N172 C173 C154 118.9(17) . .
C173 N174 C175 114.1(15) . .
N176 C175 N174 124.7(17) . .
N176 C175 C164 117.6(16) . .
N174 C175 C164 117.6(16) . .
C175 N176 C171 114.6(15) . .
C202 N201 C206 118.4(16) . .
C202 N201 Zn4 125.7(14) . .
C206 N201 Zn4 115.5(11) . .
N201 C202 C203 128(2) . .
N201 C202 H202 116.2 . .
C203 C202 H202 116.2 . .
C202 C203 C204 116.0(17) . .
C202 C203 H203 122.0 . .
C204 C203 H203 122.0 . .
C205 C204 C203 118(2) . .
C205 C204 C231 121(2) . .
C203 C204 C231 120.5(17) . .
C204 C205 C206 117(2) . .
C204 C205 H205 121.3 . .
C206 C205 H205 121.3 . .
N201 C206 C205 122.2(17) . .
N201 C206 H206 118.9 . .
C205 C206 H206 118.9 . .
C212 N211 C216 118(2) . .
C212 N211 Zn5 119.0(16) . .
C216 N211 Zn5 122.4(19) . .
N211 C212 C213 127(2) . .
N211 C212 H212 116.3 . .
C213 C212 H212 116.3 . .
C214 C213 C212 109(2) . .
C214 C213 H213 125.3 . .
C212 C213 H213 125.3 . .
C215 C214 C213 123(2) . .
C215 C214 C233 124.2(18) . .
C213 C214 C233 113(2) . .
C214 C215 C216 119(2) . .
C214 C215 H215 120.4 . .
C216 C215 H215 120.4 . .
N211 C216 C215 123(2) . .
N211 C216 H216 118.6 . .
C215 C216 H216 118.6 . .
C222 N221 C226 118(2) . .
C222 N221 Zn6 121(2) . .
C226 N221 Zn6 121(2) . .
N221 C222 C223 124(3) . .
N221 C222 H222 118.2 . .
C223 C222 H222 118.2 . .
C224 C223 C222 117(2) . .
C224 C223 H223 121.3 . .
C222 C223 H223 121.3 . .
C225 C224 C223 116(2) . .
C225 C224 C235 120.3(18) . .
C223 C224 C235 122.1(19) . .
C226 C225 C224 126(2) . .
C226 C225 H225 117.1 . .
C224 C225 H225 117.1 . .
C225 C226 N221 118(3) . .
C225 C226 H226 120.9 . .
N221 C226 H226 120.9 . .
N232 C231 N236 126.1(18) . .
N232 C231 C204 120.6(19) . .
N236 C231 C204 113.3(16) . .
C231 N232 C233 115.7(17) . .
N234 C233 N232 126.5(16) . .
N234 C233 C214 119.0(18) . .
N232 C233 C214 114.4(18) . .
C233 N234 C235 113.1(17) . .
N236 C235 N234 124(2) . .
N236 C235 C224 116.8(17) . .
N234 C235 C224 118.2(17) . .
C235 N236 C231 113.8(17) . .
C242 N241 C246 114(2) . .
C242 N241 Zn6 128(2) . .
C246 N241 Zn6 118(2) . .
N241 C242 C243 127(3) . .
N241 C242 H242 116.7 . .
C243 C242 H242 116.7 . .
C244 C243 C242 122(3) . .
C244 C243 H243 118.9 . .
C242 C243 H243 118.9 . .
C243 C244 C245 114(2) . .
C243 C244 C271 129(2) . .
C245 C244 C271 117(2) . .
C246 C245 C244 116(3) . .
C246 C245 H245 121.8 . .
C244 C245 H245 121.8 . .
N241 C246 C245 125(3) . .
N241 C246 H246 117.7 . .
C245 C246 H246 117.7 . .
C256 N251 C252 113.2(18) . .
C256 N251 Zn1 121.2(13) . 3_444
C252 N251 Zn1 121.9(14) . 3_444
C253 C252 N251 126(2) . .
C253 C252 H252 117.2 . .
N251 C252 H252 117.2 . .
C252 C253 C254 121(2) . .
C252 C253 H253 119.4 . .
C254 C253 H253 119.4 . .
C253 C254 C255 117.6(18) . .
C253 C254 C273 120.8(18) . .
C255 C254 C273 120.7(15) . .
C254 C255 C256 121.1(17) . .
C254 C255 H255 119.4 . .
C256 C255 H255 119.4 . .
N251 C256 C255 120.1(19) . .
N251 C256 H256 119.9 . .
C255 C256 H256 119.9 . .
C266 N261 C262 118.2(19) . .
C266 N261 Zn5 121.6(15) . 3_545
C262 N261 Zn5 120.2(15) . 3_545
N261 C262 C263 122(2) . .
N261 C262 H262 118.8 . .
C263 C262 H262 118.8 . .
C264 C263 C262 117(2) . .
C264 C263 H263 121.7 . .
C262 C263 H263 121.7 . .
C265 C264 C263 120.7(18) . .
C265 C264 C275 122.2(17) . .
C263 C264 C275 117.0(18) . .
C264 C265 C266 116(2) . .
C264 C265 H265 122.1 . .
C266 C265 H265 122.1 . .
N261 C266 C265 125.9(19) . .
N261 C266 H266 117.0 . .
C265 C266 H266 117.0 . .
N272 C271 N276 123.5(17) . .
N272 C271 C244 119.6(18) . .
N276 C271 C244 116.7(18) . .
C271 N272 C273 116.9(17) . .
N274 C273 N272 124.8(17) . .
N274 C273 C254 118.1(16) . .
N272 C273 C254 116.9(15) . .
C273 N274 C275 114.3(16) . .
N274 C275 N276 125.1(18) . .
N274 C275 C264 117.6(17) . .
N276 C275 C264 117.4(17) . .
C271 N276 C275 114.3(17) . .
N121 Zn3B N151 102.5(11) 3_445 .
N121 Zn3B I32B 101.3(10) 3_445 .
N151 Zn3B I32B 103.7(9) . .
N121 Zn3B I31B 110.6(10) 3_445 .
N151 Zn3B I31B 113.5(10) . .
I32B Zn3B I31B 122.9(8) . .
C305 S301 C302 89.6(13) . .
C303 C302 C316 121(3) . .
C303 C302 S301 115.1(18) . .
C316 C302 S301 122(3) . .
C302 C303 C304 110.2(17) . .
C302 C303 C317 129(2) . .
C304 C303 C317 121.1(19) . .
C305 C304 C303 109.2(15) . .
C305 C304 C306 134(3) . .
C303 C304 C306 117(3) . .
C304 C305 S301 115.4(17) . .
C304 C305 H305 122.3 . .
S301 C305 H305 122.3 . .
C307 C306 C311 120.0 . .
C307 C306 C304 120(3) . .
C311 C306 C304 118(3) . .
C306 C307 C308 120.0 . .
C306 C307 C318 121.3(10) . .
C308 C307 C318 118.7(10) . .
C309 C308 C307 120.0 . .
C309 C308 H308 120.0 . .
C307 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 . .
C312 C311 C310 120.0 . .
C312 C311 C306 120.0 . .
C310 C311 C306 120.0 . .
C311 C312 C313 120.0 . .
C311 C312 H312 120.0 . .
C313 C312 H312 120.0 . .
C314 C313 C312 120.0 . .
C314 C313 H313 120.0 . .
C312 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 H417 109.5 . .
C302 C316 H418 109.5 . .
H417 C316 H418 109.5 . .
C302 C316 H419 109.5 . .
H417 C316 H419 109.5 . .
H418 C316 H419 109.5 . .
C303 C317 H420 109.5 . .
C303 C317 H421 109.5 . .
H420 C317 H421 109.5 . .
C303 C317 H422 109.5 . .
H420 C317 H422 109.5 . .
H421 C317 H422 109.5 . .
C307 C318 C320 114(3) . .
C307 C318 C319 103(3) . .
C320 C318 C319 109(3) . .
C307 C318 H318 110.2 . .
C320 C318 H318 110.2 . .
C319 C318 H318 110.2 . .
C318 C319 H423 109.5 . .
C318 C319 H424 109.5 . .
H423 C319 H424 109.5 . .
C318 C319 H425 109.5 . .
H423 C319 H425 109.5 . .
H424 C319 H425 109.5 . .
C318 C320 H426 109.5 . .
C318 C320 H427 109.5 . .
H426 C320 H427 109.5 . .
C318 C320 H428 109.5 . .
H426 C320 H428 109.5 . .
H427 C320 H428 109.5 . .
C91B C90B C95B 113.1(13) . .
C91B C90B H90C 109.0 . .
C95B C90B H90C 109.0 . .
C91B C90B H90D 109.0 . .
C95B C90B H90D 109.0 . .
H90C C90B H90D 107.8 . .
C90B C91B C92B 113.0(13) . .
C90B C91B H91C 109.0 . .
C92B C91B H91C 109.0 . .
C90B C91B H91D 109.0 . .
C92B C91B H91D 109.0 . .
H91C C91B H91D 107.8 . .
C91B C92B C93B 111.8(13) . .
C91B C92B H92C 109.2 . .
C93B C92B H92C 109.3 . .
C91B C92B H92D 109.2 . .
C93B C92B H92D 109.2 . .
H92C C92B H92D 107.9 . .
C94B C93B C92B 111.7(13) . .
C94B C93B H93C 109.3 . .
C92B C93B H93C 109.3 . .
C94B C93B H93D 109.3 . .
C92B C93B H93D 109.3 . .
H93C C93B H93D 107.9 . .
C95B C94B C93B 112.3(13) . .
C95B C94B H94C 109.1 . .
C93B C94B H94C 109.1 . .
C95B C94B H94D 109.1 . .
C93B C94B H94D 109.1 . .
H94C C94B H94D 107.9 . .
C94B C95B C90B 113.1(13) . .
C94B C95B H95C 109.0 . .
C90B C95B H95C 109.0 . .
C94B C95B H95D 109.0 . .
C90B C95B H95D 109.0 . .
H95C C95B H95D 107.8 . .
C95C C90C C91C 116(3) . .
C95C C90C H90E 108.3 . .
C91C C90C H90E 108.3 . .
C95C C90C H90F 108.3 . .
C91C C90C H90F 108.3 . .
H90E C90C H90F 107.4 . .
C92C C91C C90C 113(3) . .
C92C C91C H91F 109.0 . .
C90C C91C H91F 109.0 . .
C92C C91C H91E 109.0 . .
C90C C91C H91E 109.0 . .
H91F C91C H91E 107.8 . .
C93C C92C C91C 119.2(19) . .
C93C C92C H92E 107.5 . .
C91C C92C H92E 107.5 . .
C93C C92C H92F 107.5 . .
C91C C92C H92F 107.5 . .
H92E C92C H92F 107.0 . .
C92C C93C C94C 117(2) . .
C92C C93C H93E 108.0 . .
C94C C93C H93E 108.0 . .
C92C C93C H93F 108.0 . .
C94C C93C H93F 108.1 . .
H93E C93C H93F 107.3 . .
C95C C94C C93C 115(3) . .
C95C C94C H94E 108.6 . .
C93C C94C H94E 108.6 . .
C95C C94C H94F 108.6 . .
C93C C94C H94F 108.6 . .
H94E C94C H94F 107.5 . .
C94C C95C C90C 120(2) . .
C94C C95C H95E 107.4 . .
C90C C95C H95E 107.4 . .
C94C C95C H95F 107.4 . .
C90C C95C H95F 107.4 . .
H95E C95C H95F 106.9 . .
C405 S401 C402 88.6(18) . .
C403 C402 C416 124(4) . .
C403 C402 S401 116(2) . .
C416 C402 S401 120(3) . .
C402 C403 C404 108(3) . .
C402 C403 C417 129(4) . .
C404 C403 C417 123(3) . .
C405 C404 C403 110(3) . .
C405 C404 C406 124(2) . .
C403 C404 C406 124(2) . .
C404 C405 S401 112(3) . .
C404 C405 H405 124.2 . .
S401 C405 H405 124.2 . .
C407 C406 C411 120.0 . .
C407 C406 C404 117.4(18) . .
C411 C406 C404 122.5(18) . .
C408 C407 C406 120.0 . .
C408 C407 C418 119.9(11) . .
C406 C407 C418 120.1(11) . .
C407 C408 C409 120.0 . .
C407 C408 H408 120.0 . .
C409 C408 H408 120.0 . .
C408 C409 C410 120.0 . .
C408 C409 H409 120.0 . .
C410 C409 H409 120.0 . .
C411 C410 C409 120.0 . .
C411 C410 C415 120.0 . .
C409 C410 C415 120.0 . .
C410 C411 C412 120.0 . .
C410 C411 C406 120.0 . .
C412 C411 C406 120.0 . .
C413 C412 C411 120.0 . .
C413 C412 H412 120.0 . .
C411 C412 H412 120.0 . .
C414 C413 C412 120.0 . .
C414 C413 H413 120.0 . .
C412 C413 H413 120.0 . .
C413 C414 C415 120.0 . .
C413 C414 H414 120.0 . .
C415 C414 H414 120.0 . .
C414 C415 C410 120.0 . .
C414 C415 H415 120.0 . .
C410 C415 H415 120.0 . .
C402 C416 H429 109.5 . .
C402 C416 H430 109.5 . .
H429 C416 H430 109.5 . .
C402 C416 H431 109.5 . .
H429 C416 H431 109.5 . .
H430 C416 H431 109.5 . .
C403 C417 H432 109.5 . .
C403 C417 H433 109.5 . .
H432 C417 H433 109.5 . .
C403 C417 H434 109.5 . .
H432 C417 H434 109.5 . .
H433 C417 H434 109.5 . .
C407 C418 C419 117(3) . .
C407 C418 C420 116(2) . .
C419 C418 C420 113(2) . .
C407 C418 H416 102.7 . .
C419 C418 H416 102.7 . .
C420 C418 H416 102.7 . .
C418 C419 H435 109.5 . .
C418 C419 H436 109.5 . .
H435 C419 H436 109.5 . .
C418 C419 H437 109.5 . .
H435 C419 H437 109.5 . .
H436 C419 H437 109.5 . .
C418 C420 H438 109.5 . .
C418 C420 H439 109.5 . .
H438 C420 H439 109.5 . .
C418 C420 H440 109.5 . .
H438 C420 H440 109.5 . .
H439 C420 H440 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N101 2.053(16) .
Zn1 N251 2.059(15) 3_556
Zn1 I11B 2.445(16) .
Zn1 I12B 2.495(15) .
Zn1 I12A 2.513(8) .
Zn1 I11A 2.586(8) .
Zn2 N141 2.052(16) .
Zn2 N111 2.098(18) .
Zn2 I21B 2.278(14) .
Zn2 I22A 2.385(6) .
Zn2 I22B 2.742(12) .
Zn2 I21A 2.774(10) .
Zn4 N161 2.070(17) .
Zn4 N201 2.100(14) .
Zn4 I42B 2.429(18) .
Zn4 I41A 2.539(7) .
Zn4 I42A 2.571(10) .
Zn4 I41B 2.59(2) .
Zn5 N261 2.061(17) 3_455
Zn5 N211 2.068(19) .
Zn5 I51B 2.431(18) .
Zn5 I52B 2.524(11) .
Zn5 I52A 2.56(2) .
Zn5 I51A 2.87(4) .
Zn6 N241 2.06(2) .
Zn6 N221 2.07(2) .
Zn6 I62B 2.255(15) .
Zn6 I61A 2.30(2) .
Zn6 I61B 2.800(10) .
Zn6 I62A 2.80(2) .
Zn3A N121 2.05(3) 3_445
Zn3A N151 2.11(2) .
Zn3A I31A 2.509(18) .
Zn3A I32A 2.528(11) .
N101 C106 1.36(3) .
N101 C102 1.38(3) .
C102 C103 1.41(3) .
C102 H102 0.9500 .
C103 C104 1.38(3) .
C103 H103 0.9500 .
C104 C105 1.33(3) .
C104 C131 1.51(2) .
C105 C106 1.34(3) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C116 1.33(3) .
N111 C112 1.46(4) .
C112 C113 1.21(4) .
C112 H112 0.9500 .
C113 C114 1.35(3) .
C113 H113 0.9500 .
C114 C115 1.40(3) .
C114 C133 1.49(2) .
C116 C115 1.36(3) .
C116 H116 0.9500 .
C115 H115 0.9500 .
N121 C122 1.32(3) .
N121 C126 1.35(3) .
N121 Zn3B 2.03(3) 3
N121 Zn3A 2.05(3) 3
C122 C123 1.54(4) .
C122 H122 0.9500 .
C123 C124 1.47(4) .
C123 H123 0.9500 .
C124 C125 1.34(3) .
C124 C135 1.47(3) .
C125 C126 1.36(3) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N136 1.29(2) .
C131 N132 1.39(2) .
N132 C133 1.33(2) .
C133 N134 1.35(2) .
N134 C135 1.31(2) .
C135 N136 1.35(2) .
N141 C146 1.33(3) .
N141 C142 1.37(3) .
C142 C143 1.40(3) .
C142 H142 0.9500 .
C143 C144 1.39(3) .
C143 H143 0.9500 .
C144 C145 1.37(3) .
C144 C171 1.47(2) .
C145 C146 1.34(3) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C152 1.28(3) .
N151 C156 1.37(4) .
N151 Zn3B 2.11(2) .
C152 C153 1.36(3) .
C152 H152 0.9500 .
C153 C154 1.37(3) .
C153 H153 0.9500 .
C154 C155 1.41(4) .
C154 C173 1.48(3) .
C155 C156 1.46(3) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C166 1.23(3) .
N161 C162 1.33(3) .
C162 C163 1.43(3) .
C162 H162 0.9500 .
C163 C164 1.43(3) .
C163 H163 0.9500 .
C164 C165 1.40(3) .
C164 C175 1.40(3) .
C165 C166 1.41(3) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N172 1.32(2) .
C171 N176 1.35(2) .
N172 C173 1.35(2) .
C173 N174 1.32(2) .
N174 C175 1.34(2) .
C175 N176 1.33(2) .
N201 C202 1.26(2) .
N201 C206 1.30(3) .
C202 C203 1.36(3) .
C202 H202 0.9500 .
C203 C204 1.40(3) .
C203 H203 0.9500 .
C204 C205 1.40(3) .
C204 C231 1.47(3) .
C205 C206 1.41(3) .
C205 H205 0.9500 .
C206 H206 0.9500 .
N211 C212 1.19(3) .
N211 C216 1.32(3) .
C212 C213 1.51(3) .
C212 H212 0.9500 .
C213 C214 1.43(3) .
C213 H213 0.9500 .
C214 C215 1.28(3) .
C214 C233 1.52(3) .
C215 C216 1.39(3) .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 C222 1.28(4) .
N221 C226 1.41(4) .
C222 C223 1.39(4) .
C222 H222 0.9500 .
C223 C224 1.37(3) .
C223 H223 0.9500 .
C224 C225 1.35(3) .
C224 C235 1.51(3) .
C225 C226 1.28(3) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 N232 1.29(2) .
C231 N236 1.34(3) .
N232 C233 1.33(2) .
C233 N234 1.29(3) .
N234 C235 1.40(2) .
C235 N236 1.32(2) .
N241 C242 1.22(4) .
N241 C246 1.31(4) .
C242 C243 1.33(4) .
C242 H242 0.9500 .
C243 C244 1.32(3) .
C243 H243 0.9500 .
C244 C245 1.42(3) .
C244 C271 1.47(3) .
C245 C246 1.40(4) .
C245 H245 0.9500 .
C246 H246 0.9500 .
N251 C256 1.37(2) .
N251 C252 1.37(3) .
N251 Zn1 2.059(15) 3_444
C252 C253 1.29(3) .
C252 H252 0.9500 .
C253 C254 1.30(3) .
C253 H253 0.9500 .
C254 C255 1.36(3) .
C254 C273 1.54(3) .
C255 C256 1.37(3) .
C255 H255 0.9500 .
C256 H256 0.9500 .
N261 C266 1.27(3) .
N261 C262 1.34(3) .
N261 Zn5 2.061(17) 3_545
C262 C263 1.41(3) .
C262 H262 0.9500 .
C263 C264 1.38(3) .
C263 H263 0.9500 .
C264 C265 1.38(3) .
C264 C275 1.48(3) .
C265 C266 1.39(3) .
C265 H265 0.9500 .
C266 H266 0.9500 .
C271 N272 1.30(3) .
C271 N276 1.35(3) .
N272 C273 1.34(2) .
C273 N274 1.32(2) .
N274 C275 1.33(2) .
C275 N276 1.36(2) .
Zn3B N121 2.03(3) 3_445
Zn3B I32B 2.568(18) .
Zn3B I31B 2.60(2) .
S301 C305 1.71(2) .
S301 C302 1.72(2) .
C302 C303 1.39(2) .
C302 C316 1.510(14) .
C303 C304 1.47(2) .
C303 C317 1.509(14) .
C304 C305 1.41(2) .
C304 C306 1.490(13) .
C305 H305 0.9500 .
C306 C307 1.3900 .
C306 C311 1.3900 .
C307 C308 1.3900 .
C307 C318 1.515(14) .
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 H417 0.9800 .
C316 H418 0.9800 .
C316 H419 0.9800 .
C317 H420 0.9800 .
C317 H421 0.9800 .
C317 H422 0.9800 .
C318 C320 1.541(13) .
C318 C319 1.551(13) .
C318 H318 1.0000 .
C319 H423 0.9800 .
C319 H424 0.9800 .
C319 H425 0.9800 .
C320 H426 0.9800 .
C320 H427 0.9800 .
C320 H428 0.9800 .
C90B C91B 1.532(14) .
C90B C95B 1.534(13) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C91B C92B 1.536(14) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C92B C93B 1.545(14) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C93B C94B 1.534(14) .
C93B H93C 0.9900 .
C93B H93D 0.9900 .
C94B C95B 1.533(14) .
C94B H94C 0.9900 .
C94B H94D 0.9900 .
C95B H95C 0.9900 .
C95B H95D 0.9900 .
C90C C95C 1.54(3) .
C90C C91C 1.54(3) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C91C C92C 1.54(3) .
C91C H91F 0.9900 .
C91C H91E 0.9900 .
C92C C93C 1.54(3) .
C92C H92E 0.9900 .
C92C H92F 0.9900 .
C93C C94C 1.54(3) .
C93C H93E 0.9900 .
C93C H93F 0.9900 .
C94C C95C 1.53(3) .
C94C H94E 0.9900 .
C94C H94F 0.9900 .
C95C H95E 0.9900 .
C95C H95F 0.9900 .
S401 C405 1.70(3) .
S401 C402 1.73(3) .
C402 C403 1.38(3) .
C402 C416 1.508(14) .
C403 C404 1.44(3) .
C403 C417 1.511(14) .
C404 C405 1.43(3) .
C404 C406 1.45(3) .
C405 H405 0.9500 .
C406 C407 1.3900 .
C406 C411 1.3900 .
C407 C408 1.3900 .
C407 C418 1.49(3) .
C408 C409 1.3900 .
C408 H408 0.9500 .
C409 C410 1.3900 .
C409 H409 0.9500 .
C410 C411 1.3900 .
C410 C415 1.3900 .
C411 C412 1.3900 .
C412 C413 1.3900 .
C412 H412 0.9500 .
C413 C414 1.3900 .
C413 H413 0.9500 .
C414 C415 1.3900 .
C414 H414 0.9500 .
C415 H415 0.9500 .
C416 H429 0.9800 .
C416 H430 0.9800 .
C416 H431 0.9800 .
C417 H432 0.9800 .
C417 H433 0.9800 .
C417 H434 0.9800 .
C418 C419 1.537(13) .
C418 C420 1.538(13) .
C418 H416 1.0000 .
C419 H435 0.9800 .
C419 H436 0.9800 .
C419 H437 0.9800 .
C420 H438 0.9800 .
C420 H439 0.9800 .
C420 H440 0.9800 .
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 1(3) .
Zn1 N101 C102 C103 168.7(14) .
N101 C102 C103 C104 1(3) .
C102 C103 C104 C105 1(3) .
C102 C103 C104 C131 -177.0(17) .
C103 C104 C105 C106 -3(4) .
C131 C104 C105 C106 175(2) .
C104 C105 C106 N101 4(4) .
C102 N101 C106 C105 -3(4) .
Zn1 N101 C106 C105 -171(2) .
C116 N111 C112 C113 -5(5) .
Zn2 N111 C112 C113 -174(3) .
N111 C112 C113 C114 4(7) .
C112 C113 C114 C115 -3(5) .
C112 C113 C114 C133 175(4) .
C112 N111 C116 C115 5(4) .
Zn2 N111 C116 C115 174.9(19) .
N111 C116 C115 C114 -4(4) .
C113 C114 C115 C116 3(4) .
C133 C114 C115 C116 -175(2) .
C126 N121 C122 C123 -17(6) .
Zn3B N121 C122 C123 162(4) 3
Zn3A N121 C122 C123 171(3) 3
N121 C122 C123 C124 20(6) .
C122 C123 C124 C125 -9(5) .
C122 C123 C124 C135 168(3) .
C135 C124 C125 C126 179(2) .
C123 C124 C125 C126 -5(4) .
C122 N121 C126 C125 0(4) .
Zn3B N121 C126 C125 -179(2) 3
Zn3A N121 C126 C125 172(2) 3
C124 C125 C126 N121 10(4) .
C105 C104 C131 N136 7(3) .
C103 C104 C131 N136 -175.1(16) .
C105 C104 C131 N132 -171.7(19) .
C103 C104 C131 N132 6(2) .
N136 C131 N132 C133 4(2) .
C104 C131 N132 C133 -177.3(14) .
C131 N132 C133 N134 -1(2) .
C131 N132 C133 C114 174.8(14) .
C113 C114 C133 N132 -158(2) .
C115 C114 C133 N132 19(2) .
C113 C114 C133 N134 18(3) .
C115 C114 C133 N134 -164.6(18) .
N132 C133 N134 C135 0(2) .
C114 C133 N134 C135 -175.5(15) .
C133 N134 C135 N136 -2(2) .
C133 N134 C135 C124 -173.2(16) .
C125 C124 C135 N134 -21(3) .
C123 C124 C135 N134 163(2) .
C125 C124 C135 N136 167(2) .
C123 C124 C135 N136 -9(3) .
N132 C131 N136 C135 -5(2) .
C104 C131 N136 C135 175.7(15) .
N134 C135 N136 C131 4(2) .
C124 C135 N136 C131 175.5(17) .
C146 N141 C142 C143 10(4) .
Zn2 N141 C142 C143 -179(2) .
N141 C142 C143 C144 -9(4) .
C142 C143 C144 C145 5(4) .
C142 C143 C144 C171 -175(2) .
C143 C144 C145 C146 -2(4) .
C171 C144 C145 C146 178(2) .
C142 N141 C146 C145 -8(5) .
Zn2 N141 C146 C145 -178(2) .
C144 C145 C146 N141 4(5) .
C156 N151 C152 C153 10(5) .
Zn3A N151 C152 C153 -178(3) .
Zn3B N151 C152 C153 -178(3) .
N151 C152 C153 C154 -5(5) .
C152 C153 C154 C155 3(5) .
C152 C153 C154 C173 -178(3) .
C153 C154 C155 C156 -7(5) .
C173 C154 C155 C156 174(3) .
C152 N151 C156 C155 -14(4) .
Zn3A N151 C156 C155 175(2) .
Zn3B N151 C156 C155 173(3) .
C154 C155 C156 N151 12(5) .
C166 N161 C162 C163 7(5) .
Zn4 N161 C162 C163 -173(3) .
N161 C162 C163 C164 9(5) .
C162 C163 C164 C165 -20(4) .
C162 C163 C164 C175 176(3) .
C175 C164 C165 C166 180(2) .
C163 C164 C165 C166 17(3) .
C162 N161 C166 C165 -11(4) .
Zn4 N161 C166 C165 168.8(19) .
C164 C165 C166 N161 -1(4) .
C145 C144 C171 N172 -178(2) .
C143 C144 C171 N172 2(3) .
C145 C144 C171 N176 4(3) .
C143 C144 C171 N176 -176(2) .
N176 C171 N172 C173 -4(3) .
C144 C171 N172 C173 177.9(18) .
C171 N172 C173 N174 0(3) .
C171 N172 C173 C154 176(2) .
C153 C154 C173 N174 0(4) .
C155 C154 C173 N174 178(2) .
C153 C154 C173 N172 -177(2) .
C155 C154 C173 N172 1(4) .
N172 C173 N174 C175 4(3) .
C154 C173 N174 C175 -173.5(19) .
C173 N174 C175 N176 -3(3) .
C173 N174 C175 C164 -179.0(19) .
C165 C164 C175 N176 1(3) .
C163 C164 C175 N176 163(2) .
C165 C164 C175 N174 177(2) .
C163 C164 C175 N174 -20(3) .
N174 C175 N176 C171 -1(3) .
C164 C175 N176 C171 175.4(19) .
N172 C171 N176 C175 5(3) .
C144 C171 N176 C175 -177.2(17) .
C206 N201 C202 C203 3(3) .
Zn4 N201 C202 C203 -168.9(14) .
N201 C202 C203 C204 2(3) .
C202 C203 C204 C205 -6(3) .
C202 C203 C204 C231 174.9(16) .
C203 C204 C205 C206 5(3) .
C231 C204 C205 C206 -175.8(19) .
C202 N201 C206 C205 -4(3) .
Zn4 N201 C206 C205 168.8(18) .
C204 C205 C206 N201 0(4) .
C216 N211 C212 C213 -3(4) .
Zn5 N211 C212 C213 172(2) .
N211 C212 C213 C214 1(4) .
C212 C213 C214 C215 2(3) .
C212 C213 C214 C233 -178.3(19) .
C213 C214 C215 C216 -2(3) .
C233 C214 C215 C216 177.9(19) .
C212 N211 C216 C215 2(4) .
Zn5 N211 C216 C215 -172.3(17) .
C214 C215 C216 N211 0(3) .
C226 N221 C222 C223 -4(4) .
Zn6 N221 C222 C223 -179(2) .
N221 C222 C223 C224 12(4) .
C222 C223 C224 C225 -10(3) .
C222 C223 C224 C235 -177(2) .
C223 C224 C225 C226 1(4) .
C235 C224 C225 C226 169(3) .
C224 C225 C226 N221 7(4) .
C222 N221 C226 C225 -5(4) .
Zn6 N221 C226 C225 170(2) .
C205 C204 C231 N232 -177.1(18) .
C203 C204 C231 N232 2(2) .
C205 C204 C231 N236 1(3) .
C203 C204 C231 N236 -180.0(15) .
N236 C231 N232 C233 -4(3) .
C204 C231 N232 C233 173.4(15) .
C231 N232 C233 N234 4(3) .
C231 N232 C233 C214 -178.5(14) .
C215 C214 C233 N234 160.3(19) .
C213 C214 C233 N234 -19(2) .
C215 C214 C233 N232 -17(3) .
C213 C214 C233 N232 163.0(18) .
N232 C233 N234 C235 0(2) .
C214 C233 N234 C235 -176.9(15) .
C233 N234 C235 N236 -6(2) .
C233 N234 C235 C224 -176.7(15) .
C225 C224 C235 N236 27(3) .
C223 C224 C235 N236 -166(2) .
C225 C224 C235 N234 -161(2) .
C223 C224 C235 N234 6(3) .
N234 C235 N236 C231 6(2) .
C224 C235 N236 C231 177.1(15) .
N232 C231 N236 C235 -1(3) .
C204 C231 N236 C235 -178.4(15) .
C246 N241 C242 C243 -19(6) .
Zn6 N241 C242 C243 169(3) .
N241 C242 C243 C244 16(7) .
C242 C243 C244 C245 -3(5) .
C242 C243 C244 C271 168(3) .
C243 C244 C245 C246 -2(4) .
C271 C244 C245 C246 -175(3) .
C242 N241 C246 C245 12(6) .
Zn6 N241 C246 C245 -175(3) .
C244 C245 C246 N241 -2(5) .
C256 N251 C252 C253 11(6) .
Zn1 N251 C252 C253 169(4) 3_444
N251 C252 C253 C254 -4(7) .
C252 C253 C254 C255 -5(5) .
C252 C253 C254 C273 -175(3) .
C253 C254 C255 C256 8(5) .
C273 C254 C255 C256 177(3) .
C252 N251 C256 C255 -7(5) .
Zn1 N251 C256 C255 -166(2) 3_444
C254 C255 C256 N251 -1(5) .
C266 N261 C262 C263 -3(4) .
Zn5 N261 C262 C263 177(2) 3_545
N261 C262 C263 C264 -1(4) .
C262 C263 C264 C265 0(4) .
C262 C263 C264 C275 179(2) .
C263 C264 C265 C266 4(4) .
C275 C264 C265 C266 -174(2) .
C262 N261 C266 C265 8(4) .
Zn5 N261 C266 C265 -172(2) 3_545
C264 C265 C266 N261 -8(4) .
C243 C244 C271 N272 179(3) .
C245 C244 C271 N272 -10(4) .
C243 C244 C271 N276 3(4) .
C245 C244 C271 N276 175(2) .
N276 C271 N272 C273 -12(3) .
C244 C271 N272 C273 173(2) .
C271 N272 C273 N274 6(3) .
C271 N272 C273 C254 -169.0(19) .
C253 C254 C273 N274 177(3) .
C255 C254 C273 N274 8(3) .
C253 C254 C273 N272 -8(4) .
C255 C254 C273 N272 -177(2) .
N272 C273 N274 C275 4(3) .
C254 C273 N274 C275 178.3(17) .
C273 N274 C275 N276 -7(3) .
C273 N274 C275 C264 171.6(18) .
C265 C264 C275 N274 -178(2) .
C263 C264 C275 N274 4(3) .
C265 C264 C275 N276 1(3) .
C263 C264 C275 N276 -177(2) .
N272 C271 N276 C275 9(3) .
C244 C271 N276 C275 -176(2) .
N274 C275 N276 C271 1(3) .
C264 C275 N276 C271 -177.5(18) .
C305 S301 C302 C303 7(7) .
C305 S301 C302 C316 170(8) .
C316 C302 C303 C304 -171(7) .
S301 C302 C303 C304 -7(9) .
C316 C302 C303 C317 14(12) .
S301 C302 C303 C317 177(3) .
C302 C303 C304 C305 4(9) .
C317 C303 C304 C305 -180(5) .
C302 C303 C304 C306 -172(7) .
C317 C303 C304 C306 4(8) .
C303 C304 C305 S301 1(9) .
C306 C304 C305 S301 175(7) .
C302 S301 C305 C304 -4(8) .
C305 C304 C306 C307 -75(10) .
C303 C304 C306 C307 99(6) .
C305 C304 C306 C311 88(10) .
C303 C304 C306 C311 -98(6) .
C311 C306 C307 C308 0.0 .
C304 C306 C307 C308 163(2) .
C311 C306 C307 C318 179.9(6) .
C304 C306 C307 C318 -18(2) .
C306 C307 C308 C309 0.0 .
C318 C307 C308 C309 -179.9(6) .
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 C312 180.0 .
C304 C306 C311 C312 17(3) .
C307 C306 C311 C310 0.0 .
C304 C306 C311 C310 -163(3) .
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 .
C306 C307 C318 C320 105(4) .
C308 C307 C318 C320 -76(4) .
C306 C307 C318 C319 -137(4) .
C308 C307 C318 C319 42(4) .
C95B C90B C91B C92B 50(4) .
C90B C91B C92B C93B -52(4) .
C91B C92B C93B C94B 54(3) .
C92B C93B C94B C95B -54(3) .
C93B C94B C95B C90B 51(3) .
C91B C90B C95B C94B -49(4) .
C95C C90C C91C C92C 44(8) .
C90C C91C C92C C93C -33(8) .
C91C C92C C93C C94C -7(9) .
C92C C93C C94C C95C 35(9) .
C93C C94C C95C C90C -24(11) .
C91C C90C C95C C94C -16(11) .
C405 S401 C402 C403 10(6) .
C405 S401 C402 C416 -166(6) .
C416 C402 C403 C404 179(5) .
S401 C402 C403 C404 4(6) .
C416 C402 C403 C417 -1(10) .
S401 C402 C403 C417 -177(3) .
C402 C403 C404 C405 -19(5) .
C417 C403 C404 C405 162(4) .
C402 C403 C404 C406 176(4) .
C417 C403 C404 C406 -3(2) .
C403 C404 C405 S401 27(6) .
C406 C404 C405 S401 -168(3) .
C402 S401 C405 C404 -21(5) .
C405 C404 C406 C407 -55(4) .
C403 C404 C406 C407 107.7(17) .
C405 C404 C406 C411 121(4) .
C403 C404 C406 C411 -76.1(18) .
C411 C406 C407 C408 0.0 .
C404 C406 C407 C408 176.3(16) .
C411 C406 C407 C418 -179.7(6) .
C404 C406 C407 C418 -3.4(16) .
C406 C407 C408 C409 0.0 .
C418 C407 C408 C409 179.7(6) .
C407 C408 C409 C410 0.0 .
C408 C409 C410 C411 0.0 .
C408 C409 C410 C415 180.0 .
C409 C410 C411 C412 180.0 .
C415 C410 C411 C412 0.0 .
C409 C410 C411 C406 0.0 .
C415 C410 C411 C406 180.0 .
C407 C406 C411 C410 0.0 .
C404 C406 C411 C410 -176.1(17) .
C407 C406 C411 C412 180.0 .
C404 C406 C411 C412 3.9(17) .
C410 C411 C412 C413 0.0 .
C406 C411 C412 C413 180.0 .
C411 C412 C413 C414 0.0 .
C412 C413 C414 C415 0.0 .
C413 C414 C415 C410 0.0 .
C411 C410 C415 C414 0.0 .
C409 C410 C415 C414 180.0 .
C408 C407 C418 C419 99(6) .
C406 C407 C418 C419 -82(6) .
C408 C407 C418 C420 -39(5) .
C406 C407 C418 C420 141(5) .
