#------------------------------------------------------------------------------
#$Date: 2017-04-25 08:39:03 +0300 (Tue, 25 Apr 2017) $
#$Revision: 195748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/58/1545868.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1545868
loop_
_publ_author_name
'Hoshino, Manabu'
'Khutia, Anupam'
'Xing, Hongzhu'
'Inokuma, Yasuhide'
'Fujita, Makoto'
_publ_section_title
;
 The crystalline sponge method updated
;
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              139
_journal_page_last               151
_journal_paper_doi               10.1107/S2052252515024379
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C123 H113.6 I12 N24 O12.14 Zn6'
_chemical_formula_weight         4037.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.803(3)
_cell_angle_beta                 93.488(3)
_cell_angle_gamma                110.229(4)
_cell_formula_units_Z            2
_cell_length_a                   14.8303(5)
_cell_length_b                   17.9130(8)
_cell_length_c                   29.8943(8)
_cell_measurement_reflns_used    12020
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.8160
_cell_measurement_theta_min      4.1030
_cell_volume                     7355.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection
'CrysAlisPro 1.171.37.35 (Agilent Tech., 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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 0.866
_diffrn_measured_fraction_theta_max 0.841
_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  0.0636
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.866
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            48840
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.430
_diffrn_reflns_theta_min         3.351
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    21.349
_exptl_absorpt_correction_T_max  0.316
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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    1.823
_exptl_crystal_description       block
_exptl_crystal_F_000             3865
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2148
_refine_ls_number_reflns         25281
_refine_ls_number_restraints     984
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0592P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13057
_reflns_number_total             25281
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            de5035.cif
_cod_data_source_block           cubane_twin_1
_cod_original_formula_sum        'C123 H113.60 I12 N24 O12.14 Zn6'
_cod_database_code               1545868
_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   0.076
_shelx_estimated_absorpt_t_max   0.280
_oxdiff_exptl_absorpt_empirical_full_min 0.616
_oxdiff_exptl_absorpt_empirical_full_max 1.596
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 1.05321(7) 1.34645(8) 0.90652(4) 0.0592(3) Uani 1 1 d . . . . .
Zn2 Zn 0.72123(8) 0.75351(7) 0.56217(5) 0.0718(4) Uani 1 1 d . . . . .
Zn4 Zn -0.21753(7) 0.34833(7) 0.39967(4) 0.0559(3) Uani 1 1 d . . . . .
Zn6 Zn 0.46019(8) 0.17367(10) 0.21633(5) 0.0767(4) Uani 1 1 d . . . . .
N101 N 0.9443(4) 1.2677(4) 0.8592(2) 0.0532(18) Uani 1 1 d . . . . .
C102 C 0.8716(6) 1.2913(6) 0.8455(3) 0.071(3) Uani 1 1 d . . . . .
H102 H 0.8718 1.3426 0.8581 0.085 Uiso 1 1 calc R U . . .
C103 C 0.7973(6) 1.2432(6) 0.8137(3) 0.071(3) Uani 1 1 d . . . . .
H103 H 0.7457 1.2606 0.8055 0.085 Uiso 1 1 calc R U . . .
C104 C 0.7970(5) 1.1698(5) 0.7936(3) 0.052(2) Uani 1 1 d . . . . .
C105 C 0.8719(6) 1.1469(5) 0.8070(3) 0.061(2) Uani 1 1 d . . . . .
H105 H 0.8746 1.0969 0.7938 0.073 Uiso 1 1 calc R U . . .
C106 C 0.9448(6) 1.1977(6) 0.8405(3) 0.063(3) Uani 1 1 d . . . . .
H106 H 0.9962 1.1809 0.8499 0.075 Uiso 1 1 calc R U . . .
N111 N 0.6972(4) 0.8334(4) 0.6115(3) 0.064(2) Uani 1 1 d . . . . .
C112 C 0.7571(6) 0.8683(5) 0.6487(3) 0.065(3) Uani 1 1 d . . . . .
H112 H 0.8112 0.8527 0.6545 0.078 Uiso 1 1 calc R U . . .
C113 C 0.7440(5) 0.9263(5) 0.6793(3) 0.061(3) Uani 1 1 d . . . . .
H113 H 0.7885 0.9501 0.7057 0.074 Uiso 1 1 calc R U . . .
C114 C 0.6656(5) 0.9497(5) 0.6714(3) 0.051(2) Uani 1 1 d . . . . .
C115 C 0.6025(5) 0.9133(6) 0.6329(3) 0.072(3) Uani 1 1 d . . . . .
H115 H 0.5474 0.9275 0.6267 0.086 Uiso 1 1 calc R U . . .
C116 C 0.6203(6) 0.8558(6) 0.6034(3) 0.075(3) Uani 1 1 d . . . . .
H116 H 0.5773 0.8314 0.5766 0.090 Uiso 1 1 calc R U . . .
N121 N 0.2964(5) 1.1240(5) 0.7380(3) 0.0597(19) Uani 1 1 d . . . . .
C122 C 0.3719(6) 1.1642(6) 0.7671(4) 0.090(4) Uani 1 1 d . . . . .
H122 H 0.3658 1.2013 0.7911 0.108 Uiso 1 1 calc R U . . .
C123 C 0.4613(6) 1.1551(6) 0.7646(4) 0.092(4) Uani 1 1 d . . . . .
H123 H 0.5149 1.1856 0.7862 0.110 Uiso 1 1 calc R U . . .
C124 C 0.4702(5) 1.1006(5) 0.7297(3) 0.050(2) Uani 1 1 d . . . . .
C125 C 0.3914(5) 1.0568(6) 0.7012(3) 0.071(3) Uani 1 1 d . . . . .
H125 H 0.3943 1.0174 0.6776 0.086 Uiso 1 1 calc R U . . .
C126 C 0.3038(6) 1.0703(7) 0.7067(4) 0.077(3) Uani 1 1 d . . . . .
H126 H 0.2480 1.0386 0.6866 0.092 Uiso 1 1 calc R U . . .
C131 C 0.7163(5) 1.1186(5) 0.7596(3) 0.051(2) Uani 1 1 d . . . . .
N132 N 0.7256(4) 1.0550(4) 0.7357(2) 0.0479(17) Uani 1 1 d . . . . .
C133 C 0.6533(5) 1.0145(5) 0.7034(3) 0.051(2) Uani 1 1 d . . . . .
N134 N 0.5698(4) 1.0288(4) 0.6978(2) 0.0523(17) Uani 1 1 d . . . . .
C135 C 0.5642(5) 1.0883(5) 0.7267(3) 0.053(2) Uani 1 1 d . . . . .
N136 N 0.6368(4) 1.1386(4) 0.7569(2) 0.0553(18) Uani 1 1 d . . . . .
N141 N 0.5875(5) 0.6606(4) 0.5533(3) 0.060(2) Uani 1 1 d . . . . .
C142 C 0.5292(5) 0.6344(5) 0.5160(3) 0.056(2) Uani 1 1 d . . . . .
H142 H 0.5468 0.6600 0.4901 0.067 Uiso 1 1 calc R U . . .
C143 C 0.4421(6) 0.5703(5) 0.5127(3) 0.057(2) Uani 1 1 d . . . . .
H143 H 0.4005 0.5530 0.4851 0.068 Uiso 1 1 calc R U . . .
C144 C 0.4167(5) 0.5323(5) 0.5495(3) 0.051(2) Uani 1 1 d . . . . .
C145 C 0.4744(6) 0.5605(5) 0.5893(4) 0.066(3) Uani 1 1 d . . . . .
H145 H 0.4575 0.5369 0.6159 0.080 Uiso 1 1 calc R U . . .
C146 C 0.5609(7) 0.6268(6) 0.5895(4) 0.081(3) Uani 1 1 d . . . . .
H146 H 0.6020 0.6479 0.6172 0.097 Uiso 1 1 calc R U . . .
N151 N -0.0931(5) 0.3805(5) 0.4448(3) 0.0595(19) Uani 1 1 d . . . . .
C152 C -0.0106(5) 0.4405(5) 0.4412(3) 0.051(2) Uani 1 1 d . . . . .
H152 H -0.0106 0.4767 0.4204 0.062 Uiso 1 1 calc R U . . .
C153 C 0.0750(6) 0.4507(5) 0.4671(3) 0.051(2) Uani 1 1 d . . . . .
H153 H 0.1330 0.4932 0.4639 0.061 Uiso 1 1 calc R U . . .
C154 C 0.0750(5) 0.3993(5) 0.4972(3) 0.048(2) Uani 1 1 d . . . . .
C155 C -0.0117(6) 0.3412(6) 0.5023(3) 0.070(3) Uani 1 1 d . . . . .
H155 H -0.0145 0.3064 0.5242 0.084 Uiso 1 1 calc R U . . .
C156 C -0.0942(6) 0.3335(7) 0.4757(4) 0.081(3) Uani 1 1 d . . . . .
H156 H -0.1535 0.2932 0.4796 0.098 Uiso 1 1 calc R U . . .
N161 N 0.1949(5) 0.2174(5) 0.6866(2) 0.0565(18) Uani 1 1 d . . . . .
C162 C 0.2717(7) 0.2839(7) 0.6886(4) 0.071(3) Uani 1 1 d . . . . .
H162 H 0.3169 0.3000 0.7150 0.086 Uiso 1 1 calc R U . . .
C163 C 0.2894(7) 0.3309(6) 0.6544(4) 0.073(3) Uani 1 1 d . . . . .
H163 H 0.3462 0.3775 0.6568 0.088 Uiso 1 1 calc R U . . .
C164 C 0.2227(6) 0.3086(5) 0.6169(3) 0.050(2) Uani 1 1 d . . . . .
C165 C 0.1443(6) 0.2399(6) 0.6144(3) 0.068(3) Uani 1 1 d . . . . .
H165 H 0.0980 0.2222 0.5884 0.082 Uiso 1 1 calc R U . . .
C166 C 0.1328(6) 0.1965(6) 0.6497(3) 0.062(2) Uani 1 1 d . . . . .
H166 H 0.0773 0.1490 0.6476 0.074 Uiso 1 1 calc R U . . .
C171 C 0.3239(5) 0.4654(5) 0.5484(3) 0.049(2) Uani 1 1 d . . . . .
N172 N 0.2484(4) 0.4630(4) 0.5204(2) 0.0509(17) Uani 1 1 d . . . . .
C173 C 0.1642(5) 0.4042(5) 0.5256(3) 0.051(2) Uani 1 1 d . . . . .
N174 N 0.1521(4) 0.3525(4) 0.5544(2) 0.0522(17) Uani 1 1 d . . . . .
C175 C 0.2326(5) 0.3599(5) 0.5814(3) 0.055(2) Uani 1 1 d . . . . .
N176 N 0.3211(4) 0.4164(4) 0.5782(3) 0.0534(18) Uani 1 1 d . . . . .
N201 N -0.1832(4) 0.2717(4) 0.3525(3) 0.060(2) Uani 1 1 d . . . . .
C202 C -0.2475(6) 0.2075(6) 0.3283(4) 0.071(3) Uani 1 1 d . . . . .
H202 H -0.3122 0.1909 0.3357 0.085 Uiso 1 1 calc R U . . .
C203 C -0.2253(6) 0.1623(6) 0.2922(3) 0.067(3) Uani 1 1 d . . . . .
H203 H -0.2748 0.1179 0.2744 0.080 Uiso 1 1 calc R U . . .
C204 C -0.1318(5) 0.1827(5) 0.2826(3) 0.057(2) Uani 1 1 d . . . . .
C205 C -0.0634(7) 0.2508(7) 0.3081(4) 0.103(5) Uani 1 1 d . . . . .
H205 H 0.0021 0.2681 0.3017 0.123 Uiso 1 1 calc R U . . .
C206 C -0.0911(6) 0.2927(7) 0.3422(4) 0.097(4) Uani 1 1 d . . . . .
H206 H -0.0434 0.3388 0.3596 0.116 Uiso 1 1 calc R U . . .
N211 N -0.3550(6) -0.1237(5) 0.0844(4) 0.092(3) Uani 1 1 d . . . . .
C212 C -0.2649(7) -0.1247(6) 0.0875(4) 0.092(4) Uani 1 1 d . . . . .
H212 H -0.2502 -0.1624 0.0669 0.110 Uiso 1 1 calc R U . . .
C213 C -0.1925(7) -0.0726(6) 0.1196(4) 0.079(3) Uani 1 1 d . . . . .
H213 H -0.1288 -0.0736 0.1205 0.094 Uiso 1 1 calc R U . . .
C214 C -0.2146(6) -0.0180(5) 0.1509(3) 0.062(2) Uani 1 1 d . . . . .
C215 C -0.3092(6) -0.0197(6) 0.1473(4) 0.080(3) Uani 1 1 d . . . . .
H215 H -0.3272 0.0159 0.1679 0.096 Uiso 1 1 calc R U . . .
C216 C -0.3764(7) -0.0721(7) 0.1142(5) 0.096(4) Uani 1 1 d . . . . .
H216 H -0.4405 -0.0719 0.1122 0.115 Uiso 1 1 calc R U . . .
N221 N 0.3150(4) 0.1592(5) 0.2096(3) 0.062(2) Uani 1 1 d . . . . .
C222 C 0.2507(6) 0.0991(6) 0.1797(3) 0.066(3) Uani 1 1 d . . . . .
H222 H 0.2736 0.0656 0.1600 0.079 Uiso 1 1 calc R U . . .
C223 C 0.1521(6) 0.0847(6) 0.1771(3) 0.062(2) Uani 1 1 d . . . . .
H223 H 0.1081 0.0426 0.1555 0.075 Uiso 1 1 calc R U . . .
C224 C 0.1192(5) 0.1331(6) 0.2066(3) 0.055(2) Uani 1 1 d . . . . .
C225 C 0.1868(6) 0.1950(6) 0.2371(3) 0.065(3) Uani 1 1 d . . . . .
H225 H 0.1663 0.2289 0.2577 0.078 Uiso 1 1 calc R U . . .
C226 C 0.2828(6) 0.2062(6) 0.2372(3) 0.072(3) Uani 1 1 d . . . . .
H226 H 0.3283 0.2492 0.2577 0.087 Uiso 1 1 calc R U . . .
C231 C -0.1045(5) 0.1369(5) 0.2455(3) 0.051(2) Uani 1 1 d . . . . .
N232 N -0.0091(4) 0.1597(4) 0.2410(2) 0.0552(18) Uani 1 1 d . . . . .
C233 C 0.0126(5) 0.1150(5) 0.2086(3) 0.049(2) Uani 1 1 d . . . . .
N234 N -0.0482(4) 0.0562(4) 0.1779(2) 0.0540(18) Uani 1 1 d . . . . .
C235 C -0.1398(6) 0.0418(6) 0.1841(3) 0.057(2) Uani 1 1 d . . . . .
N236 N -0.1728(4) 0.0777(4) 0.2185(2) 0.0558(18) Uani 1 1 d . . . . .
N241 N 0.5136(5) 0.2451(5) 0.1675(3) 0.066(2) Uani 1 1 d . . . . .
C242 C 0.5858(8) 0.2322(8) 0.1450(5) 0.100(4) Uani 1 1 d . . . . .
H242 H 0.6098 0.1917 0.1521 0.120 Uiso 1 1 calc R U . . .
C243 C 0.6236(8) 0.2775(8) 0.1122(5) 0.097(4) Uani 1 1 d . . . . .
H243 H 0.6716 0.2670 0.0955 0.116 Uiso 1 1 calc R U . . .
C244 C 0.5910(6) 0.3393(5) 0.1034(3) 0.055(2) Uani 1 1 d . . . . .
C245 C 0.5172(7) 0.3495(6) 0.1257(3) 0.068(3) Uani 1 1 d . . . . .
H245 H 0.4915 0.3892 0.1190 0.082 Uiso 1 1 calc R U . . .
C246 C 0.4814(7) 0.3032(7) 0.1570(4) 0.075(3) Uani 1 1 d . . . . .
H246 H 0.4310 0.3116 0.1726 0.090 Uiso 1 1 calc R U . . .
N251 N 0.9631(4) 0.3815(5) -0.0513(2) 0.0530(19) Uani 1 1 d . . . . .
C252 C 0.9396(6) 0.4471(5) -0.0561(3) 0.051(2) Uani 1 1 d . . . . .
H252 H 0.9738 0.4836 -0.0751 0.061 Uiso 1 1 calc R U . . .
C253 C 0.8674(5) 0.4624(5) -0.0339(3) 0.049(2) Uani 1 1 d . . . . .
H253 H 0.8522 0.5088 -0.0379 0.059 Uiso 1 1 calc R U . . .
C254 C 0.8180(5) 0.4109(5) -0.0063(3) 0.049(2) Uani 1 1 d . . . . .
C255 C 0.8437(5) 0.3440(5) -0.0004(3) 0.053(2) Uani 1 1 d . . . . .
H255 H 0.8118 0.3075 0.0192 0.064 Uiso 1 1 calc R U . . .
C256 C 0.9165(6) 0.3325(6) -0.0237(3) 0.056(2) Uani 1 1 d . . . . .
H256 H 0.9341 0.2873 -0.0197 0.068 Uiso 1 1 calc R U . . .
N261 N 0.5765(7) 0.7066(6) 0.0268(6) 0.116(5) Uani 1 1 d . . . . .
C262 C 0.5612(12) 0.6680(8) 0.0613(8) 0.152(9) Uani 1 1 d . . . . .
H262 H 0.5341 0.6888 0.0856 0.183 Uiso 1 1 calc R U . . .
C263 C 0.5813(11) 0.5984(7) 0.0655(6) 0.131(7) Uani 1 1 d . . . . .
H263 H 0.5700 0.5728 0.0917 0.158 Uiso 1 1 calc R U . . .
C264 C 0.6185(6) 0.5692(6) 0.0290(4) 0.064(3) Uani 1 1 d . . . . .
C265 C 0.6339(6) 0.6077(6) -0.0069(4) 0.067(3) Uani 1 1 d . . . . .
H265 H 0.6602 0.5882 -0.0320 0.080 Uiso 1 1 calc R U . . .
C266 C 0.6107(8) 0.6770(7) -0.0074(5) 0.098(4) Uani 1 1 d . . . . .
H266 H 0.6201 0.7034 -0.0335 0.118 Uiso 1 1 calc R U . . .
C271 C 0.6328(5) 0.3912(5) 0.0699(3) 0.053(2) Uani 1 1 d . . . . .
N272 N 0.7007(4) 0.3736(4) 0.0472(2) 0.0505(17) Uani 1 1 d . . . . .
C273 C 0.7376(5) 0.4227(5) 0.0178(3) 0.053(2) Uani 1 1 d . . . . .
N274 N 0.7127(4) 0.4850(4) 0.0090(2) 0.0499(17) Uani 1 1 d . . . . .
C275 C 0.6459(5) 0.4963(5) 0.0343(3) 0.052(2) Uani 1 1 d . . . . .
N276 N 0.6033(4) 0.4508(4) 0.0644(2) 0.0523(18) Uani 1 1 d . . . . .
I11A I 1.1264(4) 1.2753(6) 0.9489(3) 0.0525(12) Uani 0.43(3) 1 d . . P A 1
I12A I 1.1354(4) 1.4712(5) 0.86699(19) 0.0543(13) Uani 0.43(3) 1 d . . P A 1
I21A I 0.7413(2) 0.8197(3) 0.49058(12) 0.0648(17) Uani 0.40(2) 1 d . . P B 1
I22A I 0.8387(3) 0.6986(3) 0.60065(12) 0.0694(18) Uani 0.40(2) 1 d . . P B 1
Zn3A Zn 0.1782(4) 1.1599(3) 0.74310(17) 0.0449(9) Uani 0.655(16) 1 d . . P C 1
I31A I 0.21307(17) 1.26641(19) 0.81186(9) 0.0741(8) Uani 0.655(16) 1 d . . P C
1
I32A I 0.02177(18) 1.04208(14) 0.72234(8) 0.0587(8) Uani 0.655(16) 1 d . . P C
1
I41A I -0.2126(2) 0.46444(17) 0.35854(8) 0.0559(7) Uani 0.70(2) 1 d . . P D 1
I42A I -0.3595(2) 0.2611(2) 0.43751(8) 0.0567(7) Uani 0.70(2) 1 d . . P D 1
Zn5A Zn -0.4367(11) -0.1783(12) 0.0201(8) 0.089(4) Uani 0.354(10) 1 d . . P E 1
I51A I -0.6036(3) -0.1979(5) 0.0369(4) 0.119(3) Uani 0.354(10) 1 d . . P E 1
I52A I -0.3495(7) -0.1151(2) -0.0482(2) 0.0966(16) Uani 0.354(10) 1 d . . P E 1
I61A I 0.5302(3) 0.2650(3) 0.29443(13) 0.0934(10) Uani 0.57(2) 1 d . . P F 1
I62A I 0.4796(5) 0.0452(4) 0.1911(2) 0.0847(10) Uani 0.57(2) 1 d . . P F 1
I11B I 1.1221(4) 1.2541(8) 0.9519(2) 0.0689(16) Uani 0.57(3) 1 d . . P A 2
I12B I 1.1433(5) 1.4608(6) 0.8692(2) 0.0898(15) Uani 0.57(3) 1 d . . P A 2
I21B I 0.7426(3) 0.8113(3) 0.49057(15) 0.149(3) Uani 0.60(2) 1 d . . P B 2
I22B I 0.8404(2) 0.7033(3) 0.60189(14) 0.159(4) Uani 0.60(2) 1 d . . P B 2
Zn3B Zn 0.1657(10) 1.1418(12) 0.7339(6) 0.102(4) Uani 0.345(16) 1 d . . P C 2
I31B I 0.1833(13) 1.2314(14) 0.8108(3) 0.139(4) Uani 0.345(16) 1 d . . P C 2
I32B I 0.0183(4) 1.0151(12) 0.7090(6) 0.132(4) Uani 0.345(16) 1 d . . P C 2
I41B I -0.1938(12) 0.4665(6) 0.3567(3) 0.111(3) Uani 0.30(2) 1 d . . P D 2
I42B I -0.3523(6) 0.2715(7) 0.4367(3) 0.089(3) Uani 0.30(2) 1 d . . P D 2
Zn5B Zn -0.457(2) -0.1904(17) 0.0276(11) 0.124(11) Uani 0.347(17) 1 d . . P E 2
I51B I -0.6161(2) -0.2203(3) 0.0660(4) 0.098(4) Uani 0.347(17) 1 d . . P E 2
I52B I -0.4096(8) -0.1235(3) -0.03902(16) 0.095(4) Uani 0.347(17) 1 d . . P E 2
I61B I 0.5284(3) 0.2428(10) 0.2909(2) 0.120(2) Uani 0.43(2) 1 d . . P F 2
I62B I 0.4716(6) 0.0288(8) 0.1834(4) 0.109(2) Uani 0.43(2) 1 d . . P F 2
Zn5C Zn -0.4706(13) -0.2032(12) 0.0474(5) 0.087(5) Uani 0.299(9) 1 d . . P E 3
I51C I -0.6216(3) -0.2479(5) 0.0958(4) 0.100(2) Uani 0.299(9) 1 d . . P E 3
I52C I -0.4705(9) -0.1414(5) -0.0214(3) 0.117(3) Uani 0.299(9) 1 d . . P E 3
C301 C -0.0291(12) 0.5552(15) 0.2788(7) 0.144(6) Uani 1 1 d . U . . .
C302 C -0.0719(10) 0.6228(11) 0.2965(6) 0.128(6) Uani 1 1 d . . . . .
H302 H -0.1423 0.6142 0.2955 0.154 Uiso 1 1 calc R U . . .
C303 C 0.0031(10) 0.6466(10) 0.3435(6) 0.125(6) Uani 1 1 d . . . . .
H303 H -0.0125 0.6570 0.3751 0.150 Uiso 1 1 calc R U . . .
C304 C 0.0482(12) 0.5818(13) 0.3242(7) 0.154(8) Uani 1 1 d . . . . .
H304 H 0.0640 0.5435 0.3422 0.185 Uiso 1 1 calc R U . . .
C305 C 0.1227(12) 0.6431(16) 0.2982(8) 0.190(11) Uani 1 1 d . . . . .
H305 H 0.1932 0.6521 0.2988 0.228 Uiso 1 1 calc R U . . .
C306 C 0.0473(14) 0.6160(15) 0.2544(7) 0.177(8) Uani 1 1 d . U . . .
H306 H 0.0629 0.6040 0.2229 0.213 Uiso 1 1 calc R U . . .
C307 C 0.0031(9) 0.6863(13) 0.2714(7) 0.151(7) Uani 1 1 d . U . . .
H307 H -0.0104 0.7251 0.2530 0.181 Uiso 1 1 calc R U . . .
C308 C 0.0779(10) 0.7080(14) 0.3175(8) 0.151(7) Uani 1 1 d . U . . .
C309 C -0.075(2) 0.471(2) 0.2572(10) 0.211(11) Uani 1 1 d . U . . .
O310 O -0.1681(10) 0.4535(10) 0.2406(4) 0.172(5) Uani 1 1 d . U . . .
O311 O -0.0419(18) 0.4169(13) 0.2547(9) 0.265(11) Uani 1 1 d . U . . .
C312 C -0.2175(17) 0.3632(18) 0.2171(9) 0.33(2) Uani 1 1 d . . . . .
H31A H -0.2844 0.3534 0.2055 0.491 Uiso 1 1 calc R U . . .
H31B H -0.1818 0.3530 0.1919 0.491 Uiso 1 1 calc R U . . .
H31C H -0.2168 0.3272 0.2392 0.491 Uiso 1 1 calc R U . . .
C313 C 0.1404(13) 0.7875(17) 0.3361(10) 0.194(10) Uani 1 1 d . U . . .
O314 O 0.0980(8) 0.8216(10) 0.3682(5) 0.177(7) Uani 1 1 d . . . . .
O315 O 0.2205(8) 0.8256(11) 0.3286(7) 0.247(10) Uani 1 1 d . . . . .
C316 C 0.1542(14) 0.9058(12) 0.3910(9) 0.231(14) Uani 1 1 d . . . . .
H31D H 0.1160 0.9228 0.4129 0.347 Uiso 1 1 calc R U . . .
H31E H 0.2149 0.9075 0.4067 0.347 Uiso 1 1 calc R U . . .
H31F H 0.1683 0.9422 0.3682 0.347 Uiso 1 1 calc R U . . .
C401 C -0.059(3) 0.2628(17) 0.1165(11) 0.101(9) Uani 0.466(7) 1 d D U P G 2
C402 C 0.016(2) 0.304(2) 0.1643(9) 0.129(11) Uani 0.466(7) 1 d D U P G 2
H402 H 0.0000 0.2928 0.1954 0.154 Uiso 0.466(7) 1 calc R U P G 2
C403 C 0.046(3) 0.387(2) 0.1492(10) 0.141(12) Uani 0.466(7) 1 d D U P G 2
H403 H 0.0487 0.4359 0.1695 0.170 Uiso 0.466(7) 1 calc R U P G 2
C404 C -0.029(2) 0.3493(13) 0.1036(9) 0.106(9) Uani 0.466(7) 1 d D U P G 2
H404 H -0.0752 0.3739 0.0916 0.127 Uiso 0.466(7) 1 calc R U P G 2
C405 C 0.060(2) 0.3437(19) 0.0808(9) 0.126(12) Uani 0.466(7) 1 d D U P G 2
H405 H 0.0722 0.3569 0.0496 0.152 Uiso 0.466(7) 1 calc R U P G 2
C406 C 0.033(2) 0.2572(17) 0.0928(12) 0.127(10) Uani 0.466(7) 1 d D U P G 2
H406 H 0.0332 0.2098 0.0714 0.152 Uiso 0.466(7) 1 calc R U P G 2
C407 C 0.101(3) 0.291(2) 0.1415(13) 0.142(11) Uani 0.466(7) 1 d D U P G 2
H407 H 0.1418 0.2632 0.1546 0.170 Uiso 0.466(7) 1 calc R U P G 2
C408 C 0.144(3) 0.379(2) 0.1252(10) 0.131(11) Uani 0.466(7) 1 d D U P G 2
C409 C -0.151(3) 0.196(2) 0.1121(12) 0.121(10) Uani 0.466(7) 1 d D U P G 2
O410 O -0.209(2) 0.1933(18) 0.0712(11) 0.162(12) Uani 0.466(7) 1 d D U P G 2
O411 O -0.187(2) 0.165(2) 0.1409(10) 0.192(16) Uani 0.466(7) 1 d D U P G 2
C412 C -0.293(2) 0.1230(19) 0.0623(13) 0.118(12) Uani 0.466(7) 1 d D U P G 2
H41A H -0.3301 0.1237 0.0342 0.178 Uiso 0.466(7) 1 calc R U P G 2
H41B H -0.2745 0.0753 0.0592 0.178 Uiso 0.466(7) 1 calc R U P G 2
H41C H -0.3329 0.1213 0.0874 0.178 Uiso 0.466(7) 1 calc R U P G 2
C413 C 0.231(3) 0.425(2) 0.1246(18) 0.170(17) Uani 0.466(7) 1 d D U P G 2
O414 O 0.2434(17) 0.5036(18) 0.1209(10) 0.178(13) Uani 0.466(7) 1 d D U P G 2
O415 O 0.312(2) 0.412(2) 0.1238(12) 0.217(16) Uani 0.466(7) 1 d D U P G 2
C416 C 0.348(2) 0.574(3) 0.1179(15) 0.164(17) Uani 0.466(7) 1 d D U P G 2
H41D H 0.3382 0.6251 0.1154 0.246 Uiso 0.466(7) 1 calc R U P G 2
H41E H 0.3915 0.5809 0.1452 0.246 Uiso 0.466(7) 1 calc R U P G 2
H41F H 0.3765 0.5590 0.0912 0.246 Uiso 0.466(7) 1 calc R U P G 2
C501 C 0.397(3) 0.517(3) 0.2894(17) 0.177(12) Uani 0.534(7) 1 d . U P G 1
C502 C 0.440(2) 0.598(3) 0.3237(15) 0.164(11) Uani 0.534(7) 1 d . U P G 1
H502 H 0.5083 0.6364 0.3271 0.197 Uiso 0.534(7) 1 calc R U P G 1
C503 C 0.383(3) 0.550(2) 0.3645(14) 0.176(11) Uani 0.534(7) 1 d D U P G 1
H503 H 0.4111 0.5521 0.3961 0.212 Uiso 0.534(7) 1 calc R U P G 1
C504 C 0.348(3) 0.476(3) 0.3260(13) 0.170(11) Uani 0.534(7) 1 d D U P G 1
H504 H 0.3456 0.4213 0.3310 0.204 Uiso 0.534(7) 1 calc R U P G 1
C505 C 0.253(3) 0.494(3) 0.3113(14) 0.167(11) Uani 0.534(7) 1 d . U P G 1
H505 H 0.1847 0.4551 0.3081 0.201 Uiso 0.534(7) 1 calc R U P G 1
C506 C 0.302(2) 0.540(2) 0.2761(12) 0.132(9) Uani 0.534(7) 1 d . U P G 1
H506 H 0.2721 0.5365 0.2446 0.159 Uiso 0.534(7) 1 calc R U P G 1
C507 C 0.350(2) 0.619(2) 0.3097(13) 0.144(9) Uani 0.534(7) 1 d . U P G 1
H507 H 0.3519 0.6731 0.3037 0.172 Uiso 0.534(7) 1 calc R U P G 1
C508 C 0.302(3) 0.576(3) 0.3500(13) 0.148(9) Uani 0.534(7) 1 d . U P G 1
C509 C 0.452(2) 0.490(2) 0.2556(14) 0.204(14) Uani 0.534(7) 1 d D U P G 1
O510 O 0.5509(13) 0.5215(12) 0.2645(9) 0.184(11) Uani 0.534(7) 1 d D U P G 1
O511 O 0.422(2) 0.4371(19) 0.2230(12) 0.274(18) Uani 0.534(7) 1 d D U P G 1
C512 C 0.6202(18) 0.4995(17) 0.2360(12) 0.175(16) Uani 0.534(7) 1 d D U P G 1
H51A H 0.6866 0.5302 0.2495 0.263 Uiso 0.534(7) 1 calc R U P G 1
H51B H 0.6079 0.4418 0.2344 0.263 Uiso 0.534(7) 1 calc R U P G 1
H51C H 0.6113 0.5122 0.2054 0.263 Uiso 0.534(7) 1 calc R U P G 1
C513 C 0.269(3) 0.597(3) 0.3896(16) 0.206(16) Uani 0.534(7) 1 d D U P G 1
O514 O 0.273(2) 0.677(2) 0.3918(8) 0.191(11) Uani 0.534(7) 1 d D U P G 1
O515 O 0.187(3) 0.565(3) 0.3988(17) 0.37(4) Uani 0.534(7) 1 d D U P G 1
C516 C 0.221(3) 0.707(3) 0.4269(11) 0.25(2) Uani 0.534(7) 1 d D U P G 1
H51D H 0.2297 0.7627 0.4248 0.378 Uiso 0.534(7) 1 calc R U P G 1
H51E H 0.1523 0.6736 0.4219 0.378 Uiso 0.534(7) 1 calc R U P G 1
H51F H 0.2477 0.7029 0.4571 0.378 Uiso 0.534(7) 1 calc R U P G 1
C601 C -0.0559(17) 0.0316(12) -0.0261(6) 0.144(6) Uani 1 1 d . U . . .
C602 C 0.011(2) -0.0168(12) -0.0425(6) 0.183(8) Uani 1 1 d . U . . .
H602 H 0.0182 -0.0325 -0.0749 0.220 Uiso 1 1 calc R U . . .
C603 C -0.037(3) -0.0763(14) -0.0101(8) 0.219(11) Uani 1 1 d . U . . .
H603 H -0.0641 -0.1360 -0.0193 0.262 Uiso 1 1 calc R U . . .
C604 C -0.090(2) -0.0318(19) 0.0076(10) 0.207(11) Uani 1 1 d . U . . .
H604 H -0.1589 -0.0562 0.0139 0.249 Uiso 1 1 calc R U . . .
C65A C -0.112(3) 0.0540(14) -0.0606(7) 0.140(8) Uani 0.720(16) 1 d D U P H 1
O66A O -0.167(2) 0.0886(15) -0.0392(7) 0.173(9) Uani 0.720(16) 1 d D U P H 1
O67A O -0.1055(17) 0.0499(9) -0.1001(4) 0.173(9) Uani 0.720(16) 1 d D U P H 1
C68A C -0.236(3) 0.106(2) -0.0674(10) 0.186(12) Uani 0.720(16) 1 d D U P H 1
H61A H -0.2723 0.1314 -0.0484 0.279 Uiso 0.720(16) 1 calc R U P H 1
H61B H -0.2023 0.1431 -0.0878 0.279 Uiso 0.720(16) 1 calc R U P H 1
H61C H -0.2806 0.0563 -0.0853 0.279 Uiso 0.720(16) 1 calc R U P H 1
C65B C -0.122(6) 0.089(3) -0.0317(16) 0.107(11) Uani 0.280(16) 1 d D U P H 2
O66B O -0.148(3) 0.068(2) -0.0767(11) 0.123(9) Uani 0.280(16) 1 d D U P H 2
O67B O -0.124(2) 0.1504(18) -0.0114(10) 0.108(12) Uani 0.280(16) 1 d D U P H 2
C68B C -0.217(5) 0.101(4) -0.0929(14) 0.128(16) Uani 0.280(16) 1 d D U P H 2
H68A H -0.2340 0.0834 -0.1257 0.192 Uiso 0.280(16) 1 calc R U P H 2
H68B H -0.2755 0.0821 -0.0774 0.192 Uiso 0.280(16) 1 calc R U P H 2
H68C H -0.1889 0.1597 -0.0868 0.192 Uiso 0.280(16) 1 calc R U P H 2
C701 C 0.012(3) 0.2949(17) 0.1246(8) 0.131(9) Uani 0.534(7) 1 d D U P G 1
C702 C 0.076(3) 0.360(2) 0.1696(8) 0.146(10) Uani 0.534(7) 1 d D U P G 1
H702 H 0.0534 0.3639 0.2004 0.176 Uiso 0.534(7) 1 calc R U P G 1
C703 C 0.103(2) 0.4292(19) 0.1410(9) 0.135(9) Uani 0.534(7) 1 d D U P G 1
H703 H 0.0955 0.4820 0.1509 0.162 Uiso 0.534(7) 1 calc R U P G 1
C704 C 0.038(3) 0.3672(16) 0.0972(8) 0.127(10) Uani 0.534(7) 1 d D U P G 1
H704 H -0.0073 0.3784 0.0754 0.153 Uiso 0.534(7) 1 calc R U P G 1
C705 C 0.135(2) 0.3578(15) 0.0864(7) 0.127(9) Uani 0.534(7) 1 d D U P G 1
H705 H 0.1527 0.3542 0.0548 0.153 Uiso 0.534(7) 1 calc R U P G 1
C706 C 0.113(3) 0.2857(18) 0.1133(9) 0.141(10) Uani 0.534(7) 1 d D U P G 1
H706 H 0.1210 0.2337 0.1027 0.169 Uiso 0.534(7) 1 calc R U P G 1
C707 C 0.170(3) 0.348(2) 0.1592(10) 0.148(10) Uani 0.534(7) 1 d D U P G 1
H707 H 0.2124 0.3350 0.1820 0.178 Uiso 0.534(7) 1 calc R U P G 1
C708 C 0.210(3) 0.421(2) 0.1293(11) 0.129(10) Uani 0.534(7) 1 d D U P G 1
C709 C -0.080(3) 0.2306(18) 0.1238(11) 0.145(12) Uani 0.534(7) 1 d D U P G 1
O710 O -0.124(3) 0.2049(15) 0.0780(7) 0.168(11) Uani 0.534(7) 1 d D U P G 1
O711 O -0.122(3) 0.2073(19) 0.1531(7) 0.202(15) Uani 0.534(7) 1 d D U P G 1
C712 C -0.211(3) 0.1363(19) 0.0731(13) 0.18(2) Uani 0.534(7) 1 d D U P G 1
H71A H -0.2381 0.1215 0.0412 0.269 Uiso 0.534(7) 1 calc R U P G 1
H71B H -0.1976 0.0912 0.0836 0.269 Uiso 0.534(7) 1 calc R U P G 1
H71C H -0.2585 0.1492 0.0913 0.269 Uiso 0.534(7) 1 calc R U P G 1
C713 C 0.290(3) 0.478(2) 0.1290(10) 0.125(10) Uani 0.534(7) 1 d D U P G 1
O714 O 0.3180(16) 0.5439(13) 0.1647(8) 0.167(9) Uani 0.534(7) 1 d D U P G 1
O715 O 0.3720(16) 0.481(2) 0.1138(9) 0.193(13) Uani 0.534(7) 1 d D U P G 1
C716 C 0.432(3) 0.606(2) 0.1771(17) 0.27(3) Uani 0.534(7) 1 d D U P G 1
H71D H 0.4360 0.6468 0.2027 0.400 Uiso 0.534(7) 1 calc R U P G 1
H71E H 0.4723 0.5753 0.1851 0.400 Uiso 0.534(7) 1 calc R U P G 1
H71F H 0.4539 0.6319 0.1507 0.400 Uiso 0.534(7) 1 calc R U P G 1
C90A C 0.413(4) 1.003(3) 0.536(2) 0.35(3) Uani 0.5 1 d D U P I -1
H90A H 0.4513 0.9708 0.5465 0.417 Uiso 0.5 1 calc R U P I -1
H90B H 0.3446 0.9664 0.5296 0.417 Uiso 0.5 1 calc R U P I -1
C91A C 0.450(5) 1.038(3) 0.4933(16) 0.32(2) Uani 0.5 1 d D U P I -1
H91A H 0.4359 1.0867 0.4899 0.386 Uiso 0.5 1 calc R U P I -1
H91B H 0.4233 0.9976 0.4656 0.386 Uiso 0.5 1 calc R U P I -1
C92A C 0.560(4) 1.057(3) 0.5041(19) 0.35(3) Uani 0.5 1 d D U P I -1
H92A H 0.5810 1.0153 0.4875 0.417 Uiso 0.5 1 calc R U P I -1
H92B H 0.5987 1.1102 0.4966 0.417 Uiso 0.5 1 calc R U P I -1
C93A C 0.570(4) 1.056(4) 0.556(2) 0.37(3) Uani 0.5 1 d D U P I -1
H93A H 0.6390 1.0687 0.5668 0.447 Uiso 0.5 1 calc R U P I -1
H93B H 0.5333 1.0009 0.5621 0.447 Uiso 0.5 1 calc R U P I -1
C94A C 0.532(5) 1.117(3) 0.5815(19) 0.36(3) Uani 0.5 1 d D U P I -1
H94A H 0.5570 1.1302 0.6140 0.427 Uiso 0.5 1 calc R U P I -1
H94B H 0.5494 1.1677 0.5680 0.427 Uiso 0.5 1 calc R U P I -1
C95A C 0.422(5) 1.072(4) 0.5749(19) 0.33(2) Uani 0.5 1 d D U P I -1
H95A H 0.3863 1.1062 0.5654 0.390 Uiso 0.5 1 calc R U P I -1
H95B H 0.3976 1.0510 0.6028 0.390 Uiso 0.5 1 calc R U P I -1
C90B C 0.030(2) 0.944(3) 0.5913(11) 0.117(15) Uani 0.31(2) 1 d D U P J 2
H90C H -0.0181 0.8904 0.5933 0.141 Uiso 0.31(2) 1 calc R U P J 2
H90D H 0.0138 0.9852 0.6112 0.141 Uiso 0.31(2) 1 calc R U P J 2
C91B C 0.133(3) 0.948(3) 0.6051(12) 0.148(17) Uani 0.31(2) 1 d D U P J 2
H91C H 0.1791 1.0021 0.6029 0.177 Uiso 0.31(2) 1 calc R U P J 2
H91D H 0.1383 0.9390 0.6371 0.177 Uiso 0.31(2) 1 calc R U P J 2
C92B C 0.159(3) 0.885(2) 0.5752(11) 0.095(12) Uani 0.31(2) 1 d D U P J 2
H92C H 0.2270 0.8919 0.5842 0.114 Uiso 0.31(2) 1 calc R U P J 2
H92D H 0.1179 0.8308 0.5806 0.114 Uiso 0.31(2) 1 calc R U P J 2
C93B C 0.146(2) 0.890(2) 0.5248(11) 0.094(12) Uani 0.31(2) 1 d D U P J 2
H93C H 0.1567 0.8439 0.5066 0.113 Uiso 0.31(2) 1 calc R U P J 2
H93D H 0.1929 0.9405 0.5177 0.113 Uiso 0.31(2) 1 calc R U P J 2
C94B C 0.0420(17) 0.8860(19) 0.5147(10) 0.084(11) Uani 0.31(2) 1 d D U P J 2
H94C H -0.0036 0.8361 0.5234 0.101 Uiso 0.31(2) 1 calc R U P J 2
H94D H 0.0275 0.8855 0.4819 0.101 Uiso 0.31(2) 1 calc R U P J 2
C95B C 0.030(2) 0.9613(19) 0.5424(11) 0.096(12) Uani 0.31(2) 1 d D U P J 2
H95C H 0.0839 1.0112 0.5396 0.115 Uiso 0.31(2) 1 calc R U P J 2
H95D H -0.0318 0.9670 0.5317 0.115 Uiso 0.31(2) 1 calc R U P J 2
C90E C 0.355(6) 0.672(4) 0.415(3) 0.40(3) Uani 0.466(7) 1 d D U P G 2
H90G H 0.3650 0.6528 0.4437 0.480 Uiso 0.466(7) 1 calc R U P G 2
H90H H 0.2897 0.6395 0.3997 0.480 Uiso 0.466(7) 1 calc R U P G 2
C91E C 0.433(5) 0.668(3) 0.384(3) 0.37(3) Uani 0.466(7) 1 d D U P G 2
H91G H 0.4065 0.6209 0.3594 0.439 Uiso 0.466(7) 1 calc R U P G 2
H91H H 0.4888 0.6624 0.4014 0.439 Uiso 0.466(7) 1 calc R U P G 2
C92E C 0.466(5) 0.747(4) 0.3629(16) 0.35(3) Uani 0.466(7) 1 d D U P G 2
H92G H 0.5038 0.7414 0.3372 0.417 Uiso 0.466(7) 1 calc R U P G 2
H92H H 0.4089 0.7577 0.3510 0.417 Uiso 0.466(7) 1 calc R U P G 2
C93E C 0.529(3) 0.818(4) 0.398(2) 0.28(2) Uani 0.466(7) 1 d D U P G 2
H93G H 0.5943 0.8165 0.4041 0.334 Uiso 0.466(7) 1 calc R U P G 2
H93H H 0.5350 0.8699 0.3873 0.334 Uiso 0.466(7) 1 calc R U P G 2
C94E C 0.478(4) 0.811(4) 0.4410(17) 0.30(2) Uani 0.466(7) 1 d D U P G 2
H94G H 0.4869 0.8653 0.4575 0.362 Uiso 0.466(7) 1 calc R U P G 2
H94H H 0.5030 0.7817 0.4615 0.362 Uiso 0.466(7) 1 calc R U P G 2
C95E C 0.369(3) 0.764(4) 0.423(2) 0.38(3) Uani 0.466(7) 1 d D U P G 2
H95G H 0.3525 0.7812 0.3944 0.453 Uiso 0.466(7) 1 calc R U P G 2
H95H H 0.3270 0.7738 0.4456 0.453 Uiso 0.466(7) 1 calc R U P G 2
C90D C 0.086(5) 0.935(4) 0.5156(17) 0.44(3) Uani 0.69(2) 1 d D U P J 1
H90K H 0.1223 0.9904 0.5099 0.528 Uiso 0.69(2) 1 calc R U P J 1
H90L H 0.0392 0.9066 0.4885 0.528 Uiso 0.69(2) 1 calc R U P J 1
C91D C 0.031(4) 0.939(5) 0.558(2) 0.40(3) Uani 0.69(2) 1 d D U P J 1
H91K H -0.0382 0.9037 0.5513 0.482 Uiso 0.69(2) 1 calc R U P J 1
H91L H 0.0352 0.9946 0.5686 0.482 Uiso 0.69(2) 1 calc R U P J 1
C92D C 0.087(4) 0.907(4) 0.5921(18) 0.40(3) Uani 0.69(2) 1 d D U P J 1
H92K H 0.0888 0.8541 0.5799 0.484 Uiso 0.69(2) 1 calc R U P J 1
H92L H 0.0588 0.9041 0.6214 0.484 Uiso 0.69(2) 1 calc R U P J 1
C93D C 0.188(4) 0.976(4) 0.596(2) 0.43(3) Uani 0.69(2) 1 d D U P J 1
H93K H 0.1818 1.0268 0.5903 0.515 Uiso 0.69(2) 1 calc R U P J 1
H93L H 0.2227 0.9839 0.6269 0.515 Uiso 0.69(2) 1 calc R U P J 1
C94D C 0.241(3) 0.944(5) 0.560(2) 0.42(3) Uani 0.69(2) 1 d D U P J 1
H94K H 0.2773 0.9130 0.5722 0.498 Uiso 0.69(2) 1 calc R U P J 1
H94L H 0.2857 0.9890 0.5465 0.498 Uiso 0.69(2) 1 calc R U P J 1
C95D C 0.156(5) 0.890(4) 0.524(2) 0.44(3) Uani 0.69(2) 1 d D U P J 1
H95K H 0.1213 0.8395 0.5360 0.525 Uiso 0.69(2) 1 calc R U P J 1
H95L H 0.1810 0.8766 0.4959 0.525 Uiso 0.69(2) 1 calc R U P J 1
C90C C 0.369(10) 0.531(14) 0.280(7) 1.04(9) Uani 0.466(7) 1 d D U P G 2
H90E H 0.2994 0.5222 0.2785 1.245 Uiso 0.466(7) 1 calc R U P G 2
H90F H 0.4015 0.5669 0.3087 1.245 Uiso 0.466(7) 1 calc R U P G 2
C91C C 0.383(15) 0.449(10) 0.280(5) 1.04(9) Uani 0.466(7) 1 d D U P G 2
H91E H 0.3488 0.4118 0.2525 1.242 Uiso 0.466(7) 1 calc R U P G 2
H91F H 0.3578 0.4247 0.3069 1.242 Uiso 0.466(7) 1 calc R U P G 2
C92C C 0.493(17) 0.466(9) 0.282(6) 1.04(9) Uani 0.466(7) 1 d D U P G 2
H92E H 0.5270 0.5059 0.3090 1.247 Uiso 0.466(7) 1 calc R U P G 2
H92F H 0.5054 0.4160 0.2847 1.247 Uiso 0.466(7) 1 calc R U P G 2
C93C C 0.535(10) 0.499(14) 0.239(7) 1.04(9) Uani 0.466(7) 1 d D U P G 2
H93E H 0.6052 0.5095 0.2413 1.243 Uiso 0.466(7) 1 calc R U P G 2
H93F H 0.5035 0.4590 0.2119 1.243 Uiso 0.466(7) 1 calc R U P G 2
C94C C 0.517(15) 0.577(10) 0.235(5) 1.03(9) Uani 0.466(7) 1 d D U P G 2
H94E H 0.5600 0.6207 0.2584 1.239 Uiso 0.466(7) 1 calc R U P G 2
H94F H 0.5336 0.5934 0.2048 1.239 Uiso 0.466(7) 1 calc R U P G 2
C95C C 0.412(17) 0.569(9) 0.240(7) 1.04(9) Uani 0.466(7) 1 d D U P G 2
H95E H 0.3716 0.5366 0.2115 1.243 Uiso 0.466(7) 1 calc R U P G 2
H95F H 0.4076 0.6233 0.2417 1.243 Uiso 0.466(7) 1 calc R U P G 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'
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'
O O 0.0492 0.0322 '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
5 -5 16 0.0812
1 -9 -11 0.0592
0 8 -16 0.0524
-4 0 18 0.0723
0 -3 -18 0.0415
-1 11 -3 0.0646
5 -1 -17 0.0798
-1 -3 -17 0.0505
2 -5 18 0.0646
-1 2 19 0.0481
4 4 -17 0.0705
-6 0 15 0.0997
-1 -10 1 0.0530
1 10 -1 0.0567
-7 8 -8 0.0859
-8 0 -8 0.1021
2 0 18 0.0570
-1 2 -19 0.0478
1 0 -19 0.0418
1 -6 -15 0.0564
-1 0 19 0.0456
8 0 -9 0.1043
-1 8 12 0.0672
-1 -3 19 0.0583
2 -3 19 0.0567
4 -10 -8 0.0840
8 -3 8 0.1066
-7 -4 11 0.1134
-1 -7 -12 0.0497
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 96.5(2) . 1_566
N101 Zn1 I11A 110.5(3) . .
N251 Zn1 I11A 106.0(3) 1_566 .
N101 Zn1 I12B 107.3(3) . .
N251 Zn1 I12B 108.9(3) 1_566 .
N101 Zn1 I12A 105.5(3) . .
N251 Zn1 I12A 104.7(3) 1_566 .
I11A Zn1 I12A 128.7(2) . .
N101 Zn1 I11B 105.6(3) . .
N251 Zn1 I11B 105.6(3) 1_566 .
I12B Zn1 I11B 128.35(18) . .
N111 Zn2 N141 100.4(3) . .
N111 Zn2 I21B 109.6(3) . .
N141 Zn2 I21B 107.4(3) . .
N111 Zn2 I22B 104.6(3) . .
N141 Zn2 I22B 107.0(3) . .
I21B Zn2 I22B 125.10(16) . .
N111 Zn2 I21A 106.4(3) . .
N141 Zn2 I21A 108.1(3) . .
N111 Zn2 I22A 106.1(3) . .
N141 Zn2 I22A 105.6(3) . .
I21A Zn2 I22A 127.01(12) . .
N201 Zn4 N151 97.3(3) . .
N201 Zn4 I42B 109.4(3) . .
N151 Zn4 I42B 107.6(3) . .
N201 Zn4 I41A 103.6(2) . .
N151 Zn4 I41A 109.9(2) . .
N201 Zn4 I41B 100.0(4) . .
N151 Zn4 I41B 105.6(4) . .
I42B Zn4 I41B 131.6(4) . .
N201 Zn4 I42A 106.9(2) . .
N151 Zn4 I42A 107.7(2) . .
I41A Zn4 I42A 127.20(10) . .
N241 Zn6 N221 102.3(3) . .
N241 Zn6 I61B 111.3(3) . .
N221 Zn6 I61B 108.0(3) . .
N241 Zn6 I62A 105.3(3) . .
N221 Zn6 I62A 109.9(3) . .
N241 Zn6 I61A 106.0(2) . .
N221 Zn6 I61A 104.9(2) . .
I62A Zn6 I61A 126.0(2) . .
N241 Zn6 I62B 103.9(3) . .
N221 Zn6 I62B 106.7(3) . .
I61B Zn6 I62B 122.7(3) . .
C106 N101 C102 118.7(7) . .
C106 N101 Zn1 123.4(5) . .
C102 N101 Zn1 117.9(6) . .
N101 C102 C103 121.6(9) . .
N101 C102 H102 119.2 . .
C103 C102 H102 119.2 . .
C102 C103 C104 120.4(9) . .
C102 C103 H103 119.8 . .
C104 C103 H103 119.8 . .
C105 C104 C103 117.6(7) . .
C105 C104 C131 122.6(7) . .
C103 C104 C131 119.7(7) . .
C104 C105 C106 119.6(8) . .
C104 C105 H105 120.2 . .
C106 C105 H105 120.2 . .
N101 C106 C105 122.1(8) . .
N101 C106 H106 119.0 . .
C105 C106 H106 119.0 . .
C112 N111 C116 118.6(7) . .
C112 N111 Zn2 123.4(6) . .
C116 N111 Zn2 117.8(6) . .
N111 C112 C113 122.5(9) . .
N111 C112 H112 118.8 . .
C113 C112 H112 118.8 . .
C112 C113 C114 119.6(8) . .
C112 C113 H113 120.2 . .
C114 C113 H113 120.2 . .
C115 C114 C113 118.3(8) . .
C115 C114 C133 121.9(7) . .
C113 C114 C133 119.7(7) . .
C114 C115 C116 119.1(8) . .
C114 C115 H115 120.4 . .
C116 C115 H115 120.4 . .
N111 C116 C115 121.9(8) . .
N111 C116 H116 119.0 . .
C115 C116 H116 119.0 . .
C126 N121 C122 118.2(8) . .
C126 N121 Zn3B 115.3(8) . .
C122 N121 Zn3B 126.4(8) . .
C126 N121 Zn3A 125.8(6) . .
C122 N121 Zn3A 115.8(6) . .
N121 C122 C123 123.0(9) . .
N121 C122 H122 118.5 . .
C123 C122 H122 118.5 . .
C124 C123 C122 118.5(8) . .
C124 C123 H123 120.7 . .
C122 C123 H123 120.7 . .
C125 C124 C123 118.2(7) . .
C125 C124 C135 121.9(8) . .
C123 C124 C135 119.7(7) . .
C124 C125 C126 118.9(9) . .
C124 C125 H125 120.5 . .
C126 C125 H125 120.5 . .
N121 C126 C125 122.9(8) . .
N121 C126 H126 118.5 . .
C125 C126 H126 118.5 . .
N132 C131 N136 125.2(7) . .
N132 C131 C104 118.0(7) . .
N136 C131 C104 116.7(7) . .
C131 N132 C133 115.1(6) . .
N132 C133 N134 124.4(7) . .
N132 C133 C114 117.7(7) . .
N134 C133 C114 117.9(6) . .
C135 N134 C133 114.9(6) . .
N134 C135 N136 125.2(7) . .
N134 C135 C124 120.1(7) . .
N136 C135 C124 114.6(7) . .
C135 N136 C131 114.3(7) . .
C142 N141 C146 118.6(7) . .
C142 N141 Zn2 125.9(7) . .
C146 N141 Zn2 115.5(6) . .
N141 C142 C143 122.1(9) . .
N141 C142 H142 119.0 . .
C143 C142 H142 119.0 . .
C144 C143 C142 119.5(9) . .
C144 C143 H143 120.2 . .
C142 C143 H143 120.2 . .
C145 C144 C143 119.4(8) . .
C145 C144 C171 118.5(9) . .
C143 C144 C171 121.8(8) . .
C144 C145 C146 116.9(10) . .
C144 C145 H145 121.5 . .
C146 C145 H145 121.5 . .
N141 C146 C145 123.3(9) . .
N141 C146 H146 118.3 . .
C145 C146 H146 118.3 . .
C156 N151 C152 119.1(8) . .
C156 N151 Zn4 116.9(6) . .
C152 N151 Zn4 123.7(7) . .
N151 C152 C153 121.4(8) . .
N151 C152 H152 119.3 . .
C153 C152 H152 119.3 . .
C154 C153 C152 119.4(7) . .
C154 C153 H153 120.3 . .
C152 C153 H153 120.3 . .
C153 C154 C155 118.1(8) . .
C153 C154 C173 123.1(7) . .
C155 C154 C173 118.9(8) . .
C156 C155 C154 120.2(9) . .
C156 C155 H155 119.9 . .
C154 C155 H155 119.9 . .
N151 C156 C155 121.7(9) . .
N151 C156 H156 119.1 . .
C155 C156 H156 119.1 . .
C166 N161 C162 117.2(9) . .
C166 N161 Zn3B 116.6(8) . 1_545
C162 N161 Zn3B 126.2(8) . 1_545
C166 N161 Zn3A 125.7(7) . 1_545
C162 N161 Zn3A 117.0(7) . 1_545
N161 C162 C163 123.4(9) . .
N161 C162 H162 118.3 . .
C163 C162 H162 118.3 . .
C164 C163 C162 118.1(9) . .
C164 C163 H163 120.9 . .
C162 C163 H163 120.9 . .
C165 C164 C163 118.6(9) . .
C165 C164 C175 120.5(8) . .
C163 C164 C175 120.7(8) . .
C164 C165 C166 119.4(9) . .
C164 C165 H165 120.3 . .
C166 C165 H165 120.3 . .
N161 C166 C165 123.3(9) . .
N161 C166 H166 118.4 . .
C165 C166 H166 118.4 . .
N176 C171 N172 125.5(7) . .
N176 C171 C144 115.7(7) . .
N172 C171 C144 118.5(8) . .
C171 N172 C173 113.6(8) . .
N174 C173 N172 126.4(7) . .
N174 C173 C154 116.1(7) . .
N172 C173 C154 117.5(8) . .
C173 N174 C175 115.6(7) . .
N174 C175 N176 122.2(9) . .
N174 C175 C164 118.3(7) . .
N176 C175 C164 119.3(8) . .
C171 N176 C175 116.6(7) . .
C202 N201 C206 117.3(8) . .
C202 N201 Zn4 123.6(6) . .
C206 N201 Zn4 118.7(6) . .
N201 C202 C203 123.0(8) . .
N201 C202 H202 118.5 . .
C203 C202 H202 118.5 . .
C204 C203 C202 119.3(8) . .
C204 C203 H203 120.4 . .
C202 C203 H203 120.4 . .
C203 C204 C205 117.8(8) . .
C203 C204 C231 121.5(8) . .
C205 C204 C231 120.7(7) . .
C206 C205 C204 119.4(8) . .
C206 C205 H205 120.3 . .
C204 C205 H205 120.3 . .
N201 C206 C205 123.1(9) . .
N201 C206 H206 118.5 . .
C205 C206 H206 118.5 . .
C216 N211 C212 118.9(9) . .
C216 N211 Zn5C 112.7(8) . .
C212 N211 Zn5C 127.5(9) . .
C216 N211 Zn5B 119.7(11) . .
C212 N211 Zn5B 120.9(12) . .
C216 N211 Zn5A 124.2(9) . .
C212 N211 Zn5A 114.1(10) . .
N211 C212 C213 122.3(10) . .
N211 C212 H212 118.8 . .
C213 C212 H212 118.8 . .
C212 C213 C214 119.0(9) . .
C212 C213 H213 120.5 . .
C214 C213 H213 120.5 . .
C215 C214 C213 117.2(8) . .
C215 C214 C235 121.1(8) . .
C213 C214 C235 121.6(8) . .
C216 C215 C214 120.4(10) . .
C216 C215 H215 119.8 . .
C214 C215 H215 119.8 . .
N211 C216 C215 122.2(9) . .
N211 C216 H216 118.9 . .
C215 C216 H216 118.9 . .
C226 N221 C222 118.9(7) . .
C226 N221 Zn6 119.8(6) . .
C222 N221 Zn6 121.1(6) . .
N221 C222 C223 121.9(9) . .
N221 C222 H222 119.1 . .
C223 C222 H222 119.1 . .
C222 C223 C224 118.7(9) . .
C222 C223 H223 120.7 . .
C224 C223 H223 120.7 . .
C223 C224 C225 118.5(7) . .
C223 C224 C233 121.0(8) . .
C225 C224 C233 120.3(8) . .
C226 C225 C224 119.4(9) . .
C226 C225 H225 120.3 . .
C224 C225 H225 120.3 . .
N221 C226 C225 122.6(9) . .
N221 C226 H226 118.7 . .
C225 C226 H226 118.7 . .
N236 C231 N232 124.5(8) . .
N236 C231 C204 119.4(7) . .
N232 C231 C204 116.2(7) . .
C233 N232 C231 114.3(7) . .
N232 C233 N234 127.6(7) . .
N232 C233 C224 115.1(7) . .
N234 C233 C224 117.3(7) . .
C235 N234 C233 112.8(7) . .
N234 C235 N236 126.1(8) . .
N234 C235 C214 118.3(8) . .
N236 C235 C214 115.5(7) . .
C231 N236 C235 114.4(7) . .
C246 N241 C242 118.8(9) . .
C246 N241 Zn6 123.6(6) . .
C242 N241 Zn6 117.7(8) . .
N241 C242 C243 120.2(11) . .
N241 C242 H242 119.9 . .
C243 C242 H242 119.9 . .
C242 C243 C244 119.4(10) . .
C242 C243 H243 120.3 . .
C244 C243 H243 120.3 . .
C245 C244 C243 119.0(9) . .
C245 C244 C271 120.1(9) . .
C243 C244 C271 120.9(8) . .
C246 C245 C244 119.5(10) . .
C246 C245 H245 120.3 . .
C244 C245 H245 120.3 . .
C245 C246 N241 123.0(9) . .
C245 C246 H246 118.5 . .
N241 C246 H246 118.5 . .
C256 N251 C252 118.3(7) . .
C256 N251 Zn1 119.1(6) . 1_544
C252 N251 Zn1 121.8(6) . 1_544
N251 C252 C253 121.8(8) . .
N251 C252 H252 119.1 . .
C253 C252 H252 119.1 . .
C254 C253 C252 119.7(8) . .
C254 C253 H253 120.1 . .
C252 C253 H253 120.1 . .
C253 C254 C255 118.6(7) . .
C253 C254 C273 122.5(8) . .
C255 C254 C273 118.8(8) . .
C256 C255 C254 118.3(8) . .
C256 C255 H255 120.8 . .
C254 C255 H255 120.8 . .
N251 C256 C255 123.1(9) . .
N251 C256 H256 118.4 . .
C255 C256 H256 118.4 . .
C262 N261 C266 117.8(13) . .
C262 N261 Zn5C 100.1(12) . 1_665
C266 N261 Zn5C 142.1(15) . 1_665
C262 N261 Zn5B 119.0(15) . 1_665
C266 N261 Zn5B 123.2(17) . 1_665
C262 N261 Zn5A 128.0(13) . 1_665
C266 N261 Zn5A 114.0(14) . 1_665
N261 C262 C263 125.1(14) . .
N261 C262 Zn5C 50.3(9) . 1_665
C263 C262 Zn5C 175.4(14) . 1_665
N261 C262 H262 117.4 . .
C263 C262 H262 117.4 . .
Zn5C C262 H262 67.2 1_665 .
C264 C263 C262 115.7(15) . .
C264 C263 H263 122.2 . .
C262 C263 H263 122.2 . .
C265 C264 C263 120.0(11) . .
C265 C264 C275 123.8(9) . .
C263 C264 C275 116.1(12) . .
C264 C265 C266 119.3(12) . .
C264 C265 H265 120.3 . .
C266 C265 H265 120.3 . .
N261 C266 C265 122.1(14) . .
N261 C266 H266 119.0 . .
C265 C266 H266 119.0 . .
N276 C271 N272 124.9(8) . .
N276 C271 C244 118.8(7) . .
N272 C271 C244 116.3(8) . .
C273 N272 C271 114.3(8) . .
N272 C273 N274 126.2(7) . .
N272 C273 C254 117.6(8) . .
N274 C273 C254 116.1(8) . .
C275 N274 C273 113.1(8) . .
N276 C275 N274 126.0(8) . .
N276 C275 C264 117.1(7) . .
N274 C275 C264 116.9(8) . .
C271 N276 C275 115.4(7) . .
N161 Zn3A N121 96.3(4) 1_565 .
N161 Zn3A I32A 104.1(3) 1_565 .
N121 Zn3A I32A 111.2(3) . .
N161 Zn3A I31A 107.6(3) 1_565 .
N121 Zn3A I31A 108.9(3) . .
I32A Zn3A I31A 124.7(2) . .
N211 Zn5A N261 92.3(9) . 1_445
N211 Zn5A I51A 102.3(9) . .
N261 Zn5A I51A 103.4(9) 1_445 .
N211 Zn5A I52A 112.7(8) . .
N261 Zn5A I52A 112.2(10) 1_445 .
I51A Zn5A I52A 127.9(8) . .
N161 Zn3B N121 97.3(6) 1_565 .
N161 Zn3B I32B 113.1(7) 1_565 .
N121 Zn3B I32B 114.9(7) . .
N161 Zn3B I31B 106.2(6) 1_565 .
N121 Zn3B I31B 100.5(6) . .
I32B Zn3B I31B 121.5(5) . .
N261 Zn5B N211 95.1(9) 1_445 .
N261 Zn5B I52B 112.3(17) 1_445 .
N211 Zn5B I52B 108.2(13) . .
N261 Zn5B I51B 105.3(14) 1_445 .
N211 Zn5B I51B 99.7(14) . .
I52B Zn5B I51B 130.1(9) . .
N211 Zn5C N261 102.1(8) . 1_445
N211 Zn5C I52C 101.2(10) . .
N261 Zn5C I52C 101.8(9) 1_445 .
N211 Zn5C C262 98.1(8) . 1_445
N261 Zn5C C262 29.6(6) 1_445 1_445
I52C Zn5C C262 131.0(8) . 1_445
N211 Zn5C I51C 111.5(7) . .
N261 Zn5C I51C 113.4(10) 1_445 .
I52C Zn5C I51C 124.1(6) . .
C262 Zn5C I51C 88.4(7) 1_445 .
C309 C301 C306 120(2) . .
C309 C301 C302 133(2) . .
C306 C301 C302 91.1(16) . .
C309 C301 C304 122(2) . .
C306 C301 C304 89.3(14) . .
C302 C301 C304 90.3(16) . .
C307 C302 C301 90.7(13) . .
C307 C302 C303 92.9(11) . .
C301 C302 C303 89.3(12) . .
C307 C302 H302 124.6 . .
C301 C302 H302 124.6 . .
C303 C302 H302 124.6 . .
C308 C303 C304 86.8(13) . .
C308 C303 C302 86.5(11) . .
C304 C303 C302 89.9(14) . .
C308 C303 H303 126.8 . .
C304 C303 H303 126.8 . .
C302 C303 H303 126.8 . .
C305 C304 C303 93.2(15) . .
C305 C304 C301 88.9(14) . .
C303 C304 C301 90.3(14) . .
C305 C304 H304 124.7 . .
C303 C304 H304 124.7 . .
C301 C304 H304 124.7 . .
C304 C305 C306 90.5(14) . .
C304 C305 C308 87.0(14) . .
C306 C305 C308 90.8(15) . .
C304 C305 H305 125.7 . .
C306 C305 H305 125.7 . .
C308 C305 H305 125.7 . .
C301 C306 C305 91.4(14) . .
C301 C306 C307 89.9(14) . .
C305 C306 C307 90.9(19) . .
C301 C306 H306 124.8 . .
C305 C306 H306 124.8 . .
C307 C306 H306 124.8 . .
C302 C307 C308 86.9(11) . .
C302 C307 C306 88.4(13) . .
C308 C307 C306 87.1(14) . .
C302 C307 H307 127.0 . .
C308 C307 H307 127.0 . .
C306 C307 H307 127.0 . .
C313 C308 C303 126(2) . .
C313 C308 C305 119.8(16) . .
C303 C308 C305 93.0(15) . .
C313 C308 C307 124.1(19) . .
C303 C308 C307 93.7(11) . .
C305 C308 C307 91.0(18) . .
O311 C309 O310 119(3) . .
O311 C309 C301 129(4) . .
O310 C309 C301 112(3) . .
C309 O310 C312 112(2) . .
O310 C312 H31A 109.5 . .
O310 C312 H31B 109.5 . .
H31A C312 H31B 109.5 . .
O310 C312 H31C 109.5 . .
H31A C312 H31C 109.5 . .
H31B C312 H31C 109.5 . .
O315 C313 O314 119(3) . .
O315 C313 C308 130(3) . .
O314 C313 C308 110.9(15) . .
C313 O314 C316 117.8(16) . .
O314 C316 H31D 109.5 . .
O314 C316 H31E 109.5 . .
H31D C316 H31E 109.5 . .
O314 C316 H31F 109.5 . .
H31D C316 H31F 109.5 . .
H31E C316 H31F 109.5 . .
C409 C401 C404 133(3) . .
C409 C401 C406 123(3) . .
C404 C401 C406 86(2) . .
C409 C401 C402 126(3) . .
C404 C401 C402 87(2) . .
C406 C401 C402 87(2) . .
C403 C402 C407 88(2) . .
C403 C402 C401 90.9(17) . .
C407 C402 C401 91(2) . .
C403 C402 H402 125.1 . .
C407 C402 H402 125.1 . .
C401 C402 H402 125.1 . .
C402 C403 C404 90(2) . .
C402 C403 C408 95(2) . .
C404 C403 C408 96(2) . .
C402 C403 H403 122.5 . .
C404 C403 H403 122.5 . .
C408 C403 H403 122.5 . .
C405 C404 C401 94.1(19) . .
C405 C404 C403 85(2) . .
C401 C404 C403 91.6(19) . .
C405 C404 H404 125.0 . .
C401 C404 H404 125.0 . .
C403 C404 H404 125.0 . .
C404 C405 C406 88.2(18) . .
C404 C405 C408 100.1(18) . .
C406 C405 C408 90(2) . .
C404 C405 H405 123.1 . .
C406 C405 H405 123.1 . .
C408 C405 H405 123.1 . .
C405 C406 C401 91.9(19) . .
C405 C406 C407 92(2) . .
C401 C406 C407 90.2(19) . .
C405 C406 H406 124.4 . .
C401 C406 H406 124.4 . .
C407 C406 H406 124.4 . .
C402 C407 C408 97(2) . .
C402 C407 C406 91(2) . .
C408 C407 C406 88.7(19) . .
C402 C407 H407 123.5 . .
C408 C407 H407 123.5 . .
C406 C407 H407 123.5 . .
C413 C408 C407 130(3) . .
C413 C408 C405 126(3) . .
C407 C408 C405 88(2) . .
C413 C408 C403 136(4) . .
C407 C408 C403 79(2) . .
C405 C408 C403 79(2) . .
O411 C409 O410 119(3) . .
O411 C409 C401 126(3) . .
O410 C409 C401 111(3) . .
C412 O410 C409 113(3) . .
O410 C412 H41A 109.5 . .
O410 C412 H41B 109.5 . .
H41A C412 H41B 109.5 . .
O410 C412 H41C 109.5 . .
H41A C412 H41C 109.5 . .
H41B C412 H41C 109.5 . .
C408 C413 O415 133(4) . .
C408 C413 O414 115(3) . .
O415 C413 O414 112(3) . .
C413 O414 C416 125(3) . .
O414 C416 H41D 109.5 . .
O414 C416 H41E 109.5 . .
H41D C416 H41E 109.5 . .
O414 C416 H41F 109.5 . .
H41D C416 H41F 109.5 . .
H41E C416 H41F 109.5 . .
C504 C501 C509 130(4) . .
C504 C501 C502 90(4) . .
C509 C501 C502 124(4) . .
C504 C501 C506 89(3) . .
C509 C501 C506 124(4) . .
C502 C501 C506 89(3) . .
C507 C502 C501 89(3) . .
C507 C502 C503 91(2) . .
C501 C502 C503 89(3) . .
C507 C502 H502 125.5 . .
C501 C502 H502 125.5 . .
C503 C502 H502 125.5 . .
C508 C503 C504 91(3) . .
C508 C503 C502 86(2) . .
C504 C503 C502 83(3) . .
C508 C503 H503 127.4 . .
C504 C503 H503 127.4 . .
C502 C503 H503 127.4 . .
C501 C504 C503 98(4) . .
C501 C504 C505 91(3) . .
C503 C504 C505 92(3) . .
C501 C504 H504 122.6 . .
C503 C504 H504 122.6 . .
C505 C504 H504 122.6 . .
C506 C505 C504 91(3) . .
C506 C505 C508 90(3) . .
C504 C505 C508 84(3) . .
C506 C505 H505 126.4 . .
C504 C505 H505 126.4 . .
C508 C505 H505 126.4 . .
C505 C506 C507 94(3) . .
C505 C506 C501 88(3) . .
C507 C506 C501 87(3) . .
C505 C506 H506 125.3 . .
C507 C506 H506 125.3 . .
C501 C506 H506 125.3 . .
C506 C507 C502 94(3) . .
C506 C507 C508 91(3) . .
C502 C507 C508 87(3) . .
C506 C507 H507 124.6 . .
C502 C507 H507 124.6 . .
C508 C507 H507 124.6 . .
C513 C508 C503 105(3) . .
C513 C508 C507 137(4) . .
C503 C508 C507 96(3) . .
C513 C508 C505 130(4) . .
C503 C508 C505 92(3) . .
C507 C508 C505 86(3) . .
O511 C509 O510 115(3) . .
O511 C509 C501 129(4) . .
O510 C509 C501 116(3) . .
C509 O510 C512 125(2) . .
O510 C512 H51A 109.5 . .
O510 C512 H51B 109.5 . .
H51A C512 H51B 109.5 . .
O510 C512 H51C 109.5 . .
H51A C512 H51C 109.5 . .
H51B C512 H51C 109.5 . .
O515 C513 C508 124(5) . .
O515 C513 O514 100(3) . .
C508 C513 O514 109(4) . .
C513 O514 C516 118(3) . .
O514 C516 H51D 109.5 . .
O514 C516 H51E 109.5 . .
H51D C516 H51E 109.5 . .
O514 C516 H51F 109.5 . .
H51D C516 H51F 109.5 . .
H51E C516 H51F 109.5 . .
C65A C601 C604 130(2) . .
C65A C601 C602 118.0(19) . .
C604 C601 C602 85.8(15) . .
C65A C601 C603 137(2) . 2
C604 C601 C603 86.4(16) . 2
C602 C601 C603 80.9(17) . 2
C604 C601 C65B 116(3) . .
C602 C601 C65B 155(3) . .
C603 C601 C65B 111(2) 2 .
C604 C602 C603 92.4(16) 2 .
C604 C602 C601 92.1(18) 2 .
C603 C602 C601 86.9(17) . .
C604 C602 H602 124.9 2 .
C603 C602 H602 124.9 . .
C601 C602 H602 124.9 . .
C604 C603 C602 94(2) . .
C604 C603 C601 95(2) . 2
C602 C603 C601 88.6(17) . 2
C604 C603 H603 123.4 . .
C602 C603 H603 123.4 . .
C601 C603 H603 123.4 2 .
C603 C604 C602 92(3) . 2
C603 C604 C601 93(2) . .
C602 C604 C601 91.8(17) 2 .
C603 C604 H604 123.7 . .
C602 C604 H604 123.7 2 .
C601 C604 H604 123.7 . .
O67A C65A O66A 124(3) . .
O67A C65A C601 128(3) . .
O66A C65A C601 108(2) . .
C65A O66A C68A 116(2) . .
O66A C68A H61A 109.5 . .
O66A C68A H61B 109.5 . .
H61A C68A H61B 109.5 . .
O66A C68A H61C 109.5 . .
H61A C68A H61C 109.5 . .
H61B C68A H61C 109.5 . .
O67B C65B O66B 123(4) . .
O67B C65B C601 136(4) . .
O66B C65B C601 97(2) . .
C65B O66B C68B 113(3) . .
O66B C68B H68A 109.5 . .
O66B C68B H68B 109.5 . .
H68A C68B H68B 109.5 . .
O66B C68B H68C 109.5 . .
H68A C68B H68C 109.5 . .
H68B C68B H68C 109.5 . .
C709 C701 C704 129(3) . .
C709 C701 C706 127(2) . .
C704 C701 C706 87(2) . .
C709 C701 C702 127(2) . .
C704 C701 C702 87.1(19) . .
C706 C701 C702 86(2) . .
C707 C702 C703 88(2) . .
C707 C702 C701 93(2) . .
C703 C702 C701 91.1(16) . .
C707 C702 H702 124.8 . .
C703 C702 H702 124.8 . .
C701 C702 H702 124.8 . .
C702 C703 C704 90(2) . .
C702 C703 C708 95.1(19) . .
C704 C703 C708 96(2) . .
C702 C703 H703 122.6 . .
C704 C703 H703 122.6 . .
C708 C703 H703 122.6 . .
C705 C704 C701 92.5(19) . .
C705 C704 C703 85(2) . .
C701 C704 C703 92.0(18) . .
C705 C704 H704 125.4 . .
C701 C704 H704 125.4 . .
C703 C704 H704 125.4 . .
C704 C705 C706 90.1(19) . .
C704 C705 C708 100.7(17) . .
C706 C705 C708 92.6(19) . .
C704 C705 H705 121.9 . .
C706 C705 H705 121.9 . .
C708 C705 H705 121.9 . .
C705 C706 C701 90.3(19) . .
C705 C706 C707 90(2) . .
C701 C706 C707 91.3(19) . .
C705 C706 H706 125.0 . .
C701 C706 H706 125.0 . .
C707 C706 H706 125.0 . .
C702 C707 C708 98(2) . .
C702 C707 C706 90(2) . .
C708 C707 C706 90.6(19) . .
C702 C707 H707 123.3 . .
C708 C707 H707 123.3 . .
C706 C707 H707 123.3 . .
C713 C708 C707 135(3) . .
C713 C708 C705 130(3) . .
C707 C708 C705 86(2) . .
C713 C708 C703 127(3) . .
C707 C708 C703 79(2) . .
C705 C708 C703 78(2) . .
O711 C709 O710 121(4) . .
O711 C709 C701 130(4) . .
O710 C709 C701 109(3) . .
C712 O710 C709 113(2) . .
O710 C712 H71A 109.5 . .
O710 C712 H71B 109.5 . .
H71A C712 H71B 109.5 . .
O710 C712 H71C 109.5 . .
H71A C712 H71C 109.5 . .
H71B C712 H71C 109.5 . .
C708 C713 O715 133(4) . .
C708 C713 O714 118(3) . .
O715 C713 O714 103(3) . .
C713 O714 C716 122(2) . .
O714 C716 H71D 109.5 . .
O714 C716 H71E 109.5 . .
H71D C716 H71E 109.5 . .
O714 C716 H71F 109.5 . .
H71D C716 H71F 109.5 . .
H71E C716 H71F 109.5 . .
C91A C90A C95A 110(3) . .
C91A C90A H90A 109.7 . .
C95A C90A H90A 109.7 . .
C91A C90A H90B 109.7 . .
C95A C90A H90B 109.7 . .
H90A C90A H90B 108.2 . .
C90A C91A C92A 100(2) . .
C90A C91A H91A 111.7 . .
C92A C91A H91A 111.7 . .
C90A C91A H91B 111.7 . .
C92A C91A H91B 111.7 . .
H91A C91A H91B 109.5 . .
C93A C92A C91A 102(2) . .
C93A C92A H92A 111.3 . .
C91A C92A H92A 111.3 . .
C93A C92A H92B 111.3 . .
C91A C92A H92B 111.3 . .
H92A C92A H92B 109.2 . .
C92A C93A C94A 111(3) . .
C92A C93A H93A 109.4 . .
C94A C93A H93A 109.4 . .
C92A C93A H93B 109.4 . .
C94A C93A H93B 109.4 . .
H93A C93A H93B 108.0 . .
C95A C94A C93A 102(2) . .
C95A C94A H94A 111.3 . .
C93A C94A H94A 111.3 . .
C95A C94A H94B 111.3 . .
C93A C94A H94B 111.3 . .
H94A C94A H94B 109.2 . .
C94A C95A C90A 101(2) . .
C94A C95A H95A 111.6 . .
C90A C95A H95A 111.6 . .
C94A C95A H95B 111.6 . .
C90A C95A H95B 111.6 . .
H95A C95A H95B 109.4 . .
C95B C90B C91B 105(2) . .
C95B C90B H90C 110.7 . .
C91B C90B H90C 110.7 . .
C95B C90B H90D 110.7 . .
C91B C90B H90D 110.7 . .
H90C C90B H90D 108.8 . .
C92B C91B C90B 112(2) . .
C92B C91B H91C 109.2 . .
C90B C91B H91C 109.2 . .
C92B C91B H91D 109.2 . .
C90B C91B H91D 109.2 . .
H91C C91B H91D 107.9 . .
C93B C92B C91B 114(2) . .
C93B C92B H92C 108.8 . .
C91B C92B H92C 108.8 . .
C93B C92B H92D 108.8 . .
C91B C92B H92D 108.8 . .
H92C C92B H92D 107.7 . .
C92B C93B C94B 105(2) . .
C92B C93B H93C 110.7 . .
C94B C93B H93C 110.7 . .
C92B C93B H93D 110.7 . .
C94B C93B H93D 110.7 . .
H93C C93B H93D 108.8 . .
C93B C94B C95B 109.2(19) . .
C93B C94B H94C 109.8 . .
C95B C94B H94C 109.8 . .
C93B C94B H94D 109.8 . .
C95B C94B H94D 109.8 . .
H94C C94B H94D 108.3 . .
C90B C95B C94B 104(2) . .
C90B C95B H95C 110.9 . .
C94B C95B H95C 110.9 . .
C90B C95B H95D 110.9 . .
C94B C95B H95D 110.9 . .
H95C C95B H95D 108.9 . .
C91E C90E C95E 104(2) . .
C91E C90E H90G 110.9 . .
C95E C90E H90G 110.9 . .
C91E C90E H90H 110.9 . .
C95E C90E H90H 110.9 . .
H90G C90E H90H 109.0 . .
C90E C91E C92E 107(2) . .
C90E C91E H91G 110.3 . .
C92E C91E H91G 110.3 . .
C90E C91E H91H 110.3 . .
C92E C91E H91H 110.3 . .
H91G C91E H91H 108.6 . .
C93E C92E C91E 111(3) . .
C93E C92E H92G 109.4 . .
C91E C92E H92G 109.4 . .
C93E C92E H92H 109.4 . .
C91E C92E H92H 109.4 . .
H92G C92E H92H 108.0 . .
C94E C93E C92E 107(2) . .
C94E C93E H93G 110.4 . .
C92E C93E H93G 110.4 . .
C94E C93E H93H 110.4 . .
C92E C93E H93H 110.4 . .
H93G C93E H93H 108.6 . .
C93E C94E C95E 104(2) . .
C93E C94E H94G 111.0 . .
C95E C94E H94G 111.0 . .
C93E C94E H94H 111.0 . .
C95E C94E H94H 111.0 . .
H94G C94E H94H 109.0 . .
C94E C95E C90E 107(3) . .
C94E C95E H95G 110.2 . .
C90E C95E H95G 110.2 . .
C94E C95E H95H 110.2 . .
C90E C95E H95H 110.2 . .
H95G C95E H95H 108.5 . .
C91D C90D C95D 109(2) . .
C91D C90D H90K 110.0 . .
C95D C90D H90K 110.0 . .
C91D C90D H90L 110.0 . .
C95D C90D H90L 110.0 . .
H90K C90D H90L 108.4 . .
C90D C91D C92D 101(2) . .
C90D C91D H91K 111.5 . .
C92D C91D H91K 111.5 . .
C90D C91D H91L 111.5 . .
C92D C91D H91L 111.5 . .
H91K C91D H91L 109.3 . .
C91D C92D C93D 99(2) . .
C91D C92D H92K 112.0 . .
C93D C92D H92K 112.0 . .
C91D C92D H92L 112.0 . .
C93D C92D H92L 112.0 . .
H92K C92D H92L 109.6 . .
C94D C93D C92D 104(2) . .
C94D C93D H93K 111.0 . .
C92D C93D H93K 111.0 . .
C94D C93D H93L 111.0 . .
C92D C93D H93L 111.0 . .
H93K C93D H93L 109.0 . .
C93D C94D C95D 102(2) . .
C93D C94D H94K 111.4 . .
C95D C94D H94K 111.4 . .
C93D C94D H94L 111.4 . .
C95D C94D H94L 111.4 . .
H94K C94D H94L 109.2 . .
C94D C95D C90D 109(3) . .
C94D C95D H95K 109.8 . .
C90D C95D H95K 109.8 . .
C94D C95D H95L 109.8 . .
C90D C95D H95L 109.8 . .
H95K C95D H95L 108.2 . .
C95C C90C C91C 110(3) . .
C95C C90C H90E 109.7 . .
C91C C90C H90E 109.7 . .
C95C C90C H90F 109.8 . .
C91C C90C H90F 109.7 . .
H90E C90C H90F 108.2 . .
C90C C91C C92C 107(3) . .
C90C C91C H91E 110.3 . .
C92C C91C H91E 110.3 . .
C90C C91C H91F 110.3 . .
C92C C91C H91F 110.3 . .
H91E C91C H91F 108.5 . .
C93C C92C C91C 112(3) . .
C93C C92C H92E 109.2 . .
C91C C92C H92E 109.2 . .
C93C C92C H92F 109.2 . .
C91C C92C H92F 109.2 . .
H92E C92C H92F 107.9 . .
C94C C93C C92C 109(3) . .
C94C C93C H93E 109.8 . .
C92C C93C H93E 109.8 . .
C94C C93C H93F 109.8 . .
C92C C93C H93F 109.8 . .
H93E C93C H93F 108.2 . .
C95C C94C C93C 112(3) . .
C95C C94C H94E 109.1 . .
C93C C94C H94E 109.1 . .
C95C C94C H94F 109.1 . .
C93C C94C H94F 109.1 . .
H94E C94C H94F 107.9 . .
C94C C95C C90C 116(3) . .
C94C C95C H95E 108.3 . .
C90C C95C H95E 108.4 . .
C94C C95C H95F 108.4 . .
C90C C95C H95F 108.4 . .
H95E C95C H95F 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N101 2.068(6) .
Zn1 N251 2.090(6) 1_566
Zn1 I11A 2.362(10) .
Zn1 I12B 2.461(8) .
Zn1 I12A 2.606(6) .
Zn1 I11B 2.674(13) .
Zn2 N111 2.066(7) .
Zn2 N141 2.079(7) .
Zn2 I21B 2.477(5) .
Zn2 I22B 2.537(4) .
Zn2 I21A 2.551(3) .
Zn2 I22A 2.557(4) .
Zn4 N201 2.060(7) .
Zn4 N151 2.082(7) .
Zn4 I42B 2.416(11) .
Zn4 I41A 2.521(3) .
Zn4 I41B 2.537(10) .
Zn4 I42A 2.567(3) .
Zn6 N241 2.068(8) .
Zn6 N221 2.072(6) .
Zn6 I61B 2.395(10) .
Zn6 I62A 2.453(6) .
Zn6 I61A 2.614(4) .
Zn6 I62B 2.730(14) .
N101 C106 1.313(11) .
N101 C102 1.346(11) .
C102 C103 1.372(12) .
C102 H102 0.9500 .
C103 C104 1.379(12) .
C103 H103 0.9500 .
C104 C105 1.363(11) .
C104 C131 1.477(10) .
C105 C106 1.404(11) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C112 1.322(12) .
N111 C116 1.351(12) .
C112 C113 1.375(12) .
C112 H112 0.9500 .
C113 C114 1.382(11) .
C113 H113 0.9500 .
C114 C115 1.377(12) .
C114 C133 1.483(11) .
C115 C116 1.383(12) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C126 1.300(13) .
N121 C122 1.306(12) .
N121 Zn3B 2.068(15) .
N121 Zn3A 2.072(9) .
C122 C123 1.395(12) .
C122 H122 0.9500 .
C123 C124 1.386(13) .
C123 H123 0.9500 .
C124 C125 1.339(11) .
C124 C135 1.490(10) .
C125 C126 1.417(12) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N132 1.325(10) .
C131 N136 1.346(10) .
N132 C133 1.333(9) .
C133 N134 1.355(10) .
N134 C135 1.320(10) .
C135 N136 1.342(10) .
N141 C142 1.301(11) .
N141 C146 1.318(13) .
C142 C143 1.389(11) .
C142 H142 0.9500 .
C143 C144 1.364(12) .
C143 H143 0.9500 .
C144 C145 1.357(13) .
C144 C171 1.475(11) .
C145 C146 1.413(13) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C156 1.318(12) .
N151 C152 1.341(10) .
C152 C153 1.390(11) .
C152 H152 0.9500 .
C153 C154 1.363(11) .
C153 H153 0.9500 .
C154 C155 1.376(11) .
C154 C173 1.496(11) .
C155 C156 1.373(13) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C166 1.320(11) .
N161 C162 1.325(12) .
N161 Zn3B 2.037(15) 1_545
N161 Zn3A 2.065(9) 1_545
C162 C163 1.382(13) .
C162 H162 0.9500 .
C163 C164 1.372(13) .
C163 H163 0.9500 .
C164 C165 1.360(12) .
C164 C175 1.466(12) .
C165 C166 1.367(12) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N176 1.316(10) .
C171 N172 1.341(10) .
N172 C173 1.358(10) .
C173 N174 1.315(10) .
N174 C175 1.358(10) .
C175 N176 1.369(10) .
N201 C202 1.310(11) .
N201 C206 1.351(11) .
C202 C203 1.398(13) .
C202 H202 0.9500 .
C203 C204 1.365(11) .
C203 H203 0.9500 .
C204 C205 1.389(13) .
C204 C231 1.461(12) .
C205 C206 1.363(14) .
C205 H205 0.9500 .
C206 H206 0.9500 .
N211 C216 1.338(15) .
N211 C212 1.340(12) .
N211 Zn5C 1.975(18) .
N211 Zn5B 2.14(3) .
N211 Zn5A 2.14(2) .
C212 C213 1.383(14) .
C212 H212 0.9500 .
C213 C214 1.407(13) .
C213 H213 0.9500 .
C214 C215 1.390(12) .
C214 C235 1.469(12) .
C215 C216 1.367(14) .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 C226 1.335(12) .
N221 C222 1.350(12) .
C222 C223 1.390(11) .
C222 H222 0.9500 .
C223 C224 1.390(12) .
C223 H223 0.9500 .
C224 C225 1.395(12) .
C224 C233 1.506(10) .
C225 C226 1.366(11) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 N236 1.325(10) .
C231 N232 1.349(9) .
N232 C233 1.310(11) .
C233 N234 1.334(10) .
N234 C235 1.321(10) .
C235 N236 1.354(11) .
N241 C246 1.346(13) .
N241 C242 1.370(12) .
C242 C243 1.370(14) .
C242 H242 0.9500 .
C243 C244 1.396(15) .
C243 H243 0.9500 .
C244 C245 1.369(11) .
C244 C271 1.466(12) .
C245 C246 1.336(13) .
C245 H245 0.9500 .
C246 H246 0.9500 .
N251 C256 1.325(10) .
N251 C252 1.356(11) .
N251 Zn1 2.090(6) 1_544
C252 C253 1.381(11) .
C252 H252 0.9500 .
C253 C254 1.363(11) .
C253 H253 0.9500 .
C254 C255 1.404(12) .
C254 C273 1.494(10) .
C255 C256 1.380(11) .
C255 H255 0.9500 .
C256 H256 0.9500 .
N261 C262 1.30(2) .
N261 C266 1.305(18) .
N261 Zn5C 2.018(19) 1_665
N261 Zn5B 2.07(3) 1_665
N261 Zn5A 2.17(2) 1_665
C262 C263 1.40(2) .
C262 Zn5C 2.58(3) 1_665
C262 H262 0.9500 .
C263 C264 1.380(14) .
C263 H263 0.9500 .
C264 C265 1.334(14) .
C264 C275 1.518(14) .
C265 C266 1.400(15) .
C265 H265 0.9500 .
C266 H266 0.9500 .
C271 N276 1.308(11) .
C271 N272 1.352(10) .
N272 C273 1.324(11) .
C273 N274 1.340(11) .
N274 C275 1.338(9) .
C275 N276 1.327(10) .
Zn3A N161 2.065(9) 1_565
Zn3A I32A 2.521(5) .
Zn3A I31A 2.528(5) .
Zn5A N261 2.17(2) 1_445
Zn5A I51A 2.468(18) .
Zn5A I52A 2.64(2) .
Zn3B N161 2.037(15) 1_565
Zn3B I32B 2.541(13) .
Zn3B I31B 2.586(13) .
Zn5B N261 2.07(3) 1_445
Zn5B I52B 2.46(3) .
Zn5B I51B 2.60(4) .
Zn5C N261 2.018(19) 1_445
Zn5C I52C 2.447(19) .
Zn5C C262 2.58(3) 1_445
Zn5C I51C 2.68(2) .
C301 C309 1.48(3) .
C301 C306 1.56(2) .
C301 C302 1.60(3) .
C301 C304 1.63(3) .
C302 C307 1.588(18) .
C302 C303 1.65(2) .
C302 H302 1.0000 .
C303 C308 1.583(18) .
C303 C304 1.60(2) .
C303 H303 1.0000 .
C304 C305 1.58(2) .
C304 H304 1.0000 .
C305 C306 1.58(3) .
C305 C308 1.60(3) .
C305 H305 1.0000 .
C306 C307 1.65(3) .
C306 H306 1.0000 .
C307 C308 1.63(3) .
C307 H307 1.0000 .
C308 C313 1.43(3) .
C309 O311 1.22(4) .
C309 O310 1.35(3) .
O310 C312 1.58(3) .
C312 H31A 0.9800 .
C312 H31B 0.9800 .
C312 H31C 0.9800 .
C313 O315 1.199(18) .
C313 O314 1.37(3) .
O314 C316 1.50(3) .
C316 H31D 0.9800 .
C316 H31E 0.9800 .
C316 H31F 0.9800 .
C401 C409 1.45(5) .
C401 C404 1.56(3) .
C401 C406 1.61(4) .
C401 C402 1.68(4) .
C402 C403 1.52(4) .
C402 C407 1.54(3) .
C402 H402 1.0000 .
C403 C404 1.62(3) .
C403 C408 1.70(4) .
C403 H403 1.0000 .
C404 C405 1.55(4) .
C404 H404 1.0000 .
C405 C406 1.55(3) .
C405 C408 1.67(4) .
C405 H405 1.0000 .
C406 C407 1.64(5) .
C406 H406 1.0000 .
C407 C408 1.63(4) .
C407 H407 1.0000 .
C408 C413 1.27(5) .
C409 O411 1.14(3) .
C409 O410 1.43(4) .
O410 C412 1.42(4) .
C412 H41A 0.9800 .
C412 H41B 0.9800 .
C412 H41C 0.9800 .
C413 O415 1.30(3) .
C413 O414 1.38(4) .
O414 C416 1.64(4) .
C416 H41D 0.9800 .
C416 H41E 0.9800 .
C416 H41F 0.9800 .
C501 C504 1.48(5) .
C501 C509 1.48(6) .
C501 C502 1.58(6) .
C501 C506 1.65(4) .
C502 C507 1.55(4) .
C502 C503 1.68(5) .
C502 H502 1.0000 .
C503 C508 1.49(4) .
C503 C504 1.56(2) .
C503 H503 1.0000 .
C504 C505 1.59(5) .
C504 H504 1.0000 .
C505 C506 1.49(4) .
C505 C508 1.67(6) .
C505 H505 1.0000 .
C506 C507 1.54(5) .
C506 H506 1.0000 .
C507 C508 1.58(4) .
C507 H507 1.0000 .
C508 C513 1.36(5) .
C509 O511 1.22(3) .
C509 O510 1.38(3) .
O510 C512 1.50(3) .
C512 H51A 0.9800 .
C512 H51B 0.9800 .
C512 H51C 0.9800 .
C513 O515 1.23(3) .
C513 O514 1.40(4) .
O514 C516 1.49(3) .
C516 H51D 0.9800 .
C516 H51E 0.9800 .
C516 H51F 0.9800 .
C601 C65A 1.46(3) .
C601 C604 1.58(3) .
C601 C602 1.59(3) .
C601 C603 1.60(3) 2
C601 C65B 1.66(5) .
C602 C604 1.47(3) 2
C602 C603 1.54(3) .
C602 H602 1.0000 .
C603 C604 1.39(4) .
C603 C601 1.60(3) 2
C603 H603 1.0000 .
C604 C602 1.47(3) 2
C604 H604 1.0000 .
C65A O67A 1.19(2) .
C65A O66A 1.33(3) .
O66A C68A 1.43(3) .
C68A H61A 0.9800 .
C68A H61B 0.9800 .
C68A H61C 0.9800 .
C65B O67B 1.20(3) .
C65B O66B 1.35(3) .
O66B C68B 1.44(3) .
C68B H68A 0.9800 .
C68B H68B 0.9800 .
C68B H68C 0.9800 .
C701 C709 1.45(5) .
C701 C704 1.56(3) .
C701 C706 1.61(4) .
C701 C702 1.67(4) .
C702 C707 1.54(3) .
C702 C703 1.54(4) .
C702 H702 1.0000 .
C703 C704 1.62(3) .
C703 C708 1.70(4) .
C703 H703 1.0000 .
C704 C705 1.54(4) .
C704 H704 1.0000 .
C705 C706 1.55(3) .
C705 C708 1.67(4) .
C705 H705 1.0000 .
C706 C707 1.64(4) .
C706 H706 1.0000 .
C707 C708 1.64(4) .
C707 H707 1.0000 .
C708 C713 1.27(5) .
C709 O711 1.14(3) .
C709 O710 1.43(4) .
O710 C712 1.43(4) .
C712 H71A 0.9800 .
C712 H71B 0.9800 .
C712 H71C 0.9800 .
C713 O715 1.31(3) .
C713 O714 1.42(3) .
O714 C716 1.66(4) .
C716 H71D 0.9800 .
C716 H71E 0.9800 .
C716 H71F 0.9800 .
C90A C91A 1.55(2) .
C90A C95A 1.55(2) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.55(2) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A C93A 1.54(2) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C93A C94A 1.56(2) .
C93A H93A 0.9900 .
C93A H93B 0.9900 .
C94A C95A 1.54(2) .
C94A H94A 0.9900 .
C94A H94B 0.9900 .
C95A H95A 0.9900 .
C95A H95B 0.9900 .
C90B C95B 1.530(19) .
C90B C91B 1.536(19) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C91B C92B 1.525(19) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C92B C93B 1.523(19) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C93B C94B 1.536(19) .
C93B H93C 0.9900 .
C93B H93D 0.9900 .
C94B C95B 1.569(19) .
C94B H94C 0.9900 .
C94B H94D 0.9900 .
C95B H95C 0.9900 .
C95B H95D 0.9900 .
C90E C91E 1.55(2) .
C90E C95E 1.57(2) .
C90E H90G 0.9900 .
C90E H90H 0.9900 .
C91E C92E 1.55(2) .
C91E H91G 0.9900 .
C91E H91H 0.9900 .
C92E C93E 1.53(2) .
C92E H92G 0.9900 .
C92E H92H 0.9900 .
C93E C94E 1.52(2) .
C93E H93G 0.9900 .
C93E H93H 0.9900 .
C94E C95E 1.57(2) .
C94E H94G 0.9900 .
C94E H94H 0.9900 .
C95E H95G 0.9900 .
C95E H95H 0.9900 .
C90D C91D 1.55(2) .
C90D C95D 1.55(2) .
C90D H90K 0.9900 .
C90D H90L 0.9900 .
C91D C92D 1.56(2) .
C91D H91K 0.9900 .
C91D H91L 0.9900 .
C92D C93D 1.56(2) .
C92D H92K 0.9900 .
C92D H92L 0.9900 .
C93D C94D 1.54(2) .
C93D H93K 0.9900 .
C93D H93L 0.9900 .
C94D C95D 1.55(2) .
C94D H94K 0.9900 .
C94D H94L 0.9900 .
C95D H95K 0.9900 .
C95D H95L 0.9900 .
C90C C95C 1.53(2) .
C90C C91C 1.54(2) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C91C C92C 1.55(2) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
C92C C93C 1.54(2) .
C92C H92E 0.9900 .
C92C H92F 0.9900 .
C93C C94C 1.53(2) .
C93C H93E 0.9900 .
C93C H93F 0.9900 .
C94C C95C 1.53(2) .
C94C H94E 0.9900 .
C94C H94F 0.9900 .
C95C H95E 0.9900 .
C95C H95F 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C106 H106 I31B 0.95 2.97 3.563(16) 122.1 1_655
C112 H112 I22A 0.95 3.19 3.807(10) 124.1 .
C113 H113 I32A 0.95 3.25 3.968(8) 133.6 1_655
C113 H113 I32B 0.95 3.19 3.824(10) 125.9 1_655
C116 H116 I42A 0.95 3.05 3.749(9) 131.3 2_566
C116 H116 I42B 0.95 3.18 3.866(12) 130.7 2_566
C122 H122 I31A 0.95 2.95 3.671(10) 133.8 .
C122 H122 I31B 0.95 3.01 3.658(11) 126.3 .
C142 H142 I21A 0.95 3.28 3.892(9) 123.7 .
C142 H142 I21B 0.95 3.21 3.816(9) 123.1 .
C152 H152 I41B 0.95 3.16 3.781(14) 124.6 .
C153 H153 O515 0.95 2.48 3.18(3) 131.3 .
C156 H156 I42A 0.95 3.07 3.748(9) 130.0 .
C156 H156 I42B 0.95 3.02 3.668(12) 126.8 .
C166 H166 I32A 0.95 3.08 3.713(10) 125.5 1_545
C166 H166 I32B 0.95 3.11 3.807(13) 131.6 1_545
C202 H202 I61A 0.95 3.31 3.892(10) 121.8 1_455
C202 H202 I61B 0.95 3.11 3.723(13) 123.8 1_455
C212 H212 I11A 0.95 3.18 4.012(14) 146.8 2_666
C212 H212 I11B 0.95 2.95 3.781(14) 147.1 2_666
C215 H215 I62A 0.95 3.19 3.942(11) 137.6 1_455
C215 H215 I62B 0.95 3.13 3.828(12) 131.7 1_455
C216 H216 I51A 0.95 3.22 3.786(11) 120.0 .
C216 H216 I51B 0.95 3.11 3.702(10) 122.1 .
C216 H216 I62B 0.95 3.25 3.890(16) 126.8 1_455
C216 H216 I51C 0.95 3.32 3.856(11) 118.0 .
C222 H222 I62A 0.95 3.29 3.843(11) 118.9 .
C222 H222 I62B 0.95 3.28 3.894(12) 124.3 .
C223 H223 O67A 0.95 2.19 2.987(16) 141.0 2
C226 H226 I61A 0.95 3.03 3.693(10) 128.0 .
C226 H226 I61B 0.95 3.12 3.698(10) 121.1 .
C242 H242 I62A 0.95 3.08 3.649(14) 120.2 .
C242 H242 I62B 0.95 3.22 3.799(16) 121.4 .
C243 H243 O410 0.95 2.64 3.53(4) 156.6 1_655
C246 H246 O511 0.95 2.60 3.32(3) 132.0 .
C252 H252 I12A 0.95 3.09 3.753(10) 128.0 1_544
C252 H252 I12B 0.95 3.21 3.823(10) 123.9 1_544
C256 H256 I11A 0.95 3.13 3.705(11) 121.0 1_544
C256 H256 I11B 0.95 3.19 3.846(11) 127.9 1_544
C256 H256 O67B 0.95 2.35 3.18(3) 145.2 1_655
C262 H262 I51B 0.95 3.25 3.814(18) 120.2 1_665
C262 H262 I51C 0.95 2.92 3.671(15) 136.7 1_665
C265 H265 O715 0.95 2.55 3.38(3) 146.3 2_665
C266 H266 I52A 0.95 3.21 3.917(13) 132.4 1_665
C266 H266 I52B 0.95 3.30 3.906(13) 123.4 1_665
C416 H41D I51B 0.98 3.18 4.04(4) 147.6 1_665
C68A H61A I51A 0.98 2.53 3.44(3) 152.8 2_455
C68A H61C I52A 0.98 3.24 3.86(3) 123.3 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C106 N101 C102 C103 2.0(15) . .
Zn1 N101 C102 C103 179.0(8) . .
N101 C102 C103 C104 -2.3(17) . .
C102 C103 C104 C105 1.0(16) . .
C102 C103 C104 C131 179.8(9) . .
C103 C104 C105 C106 0.6(14) . .
C131 C104 C105 C106 -178.2(9) . .
C102 N101 C106 C105 -0.4(15) . .
Zn1 N101 C106 C105 -177.2(7) . .
C104 C105 C106 N101 -0.9(15) . .
C116 N111 C112 C113 0.1(15) . .
Zn2 N111 C112 C113 174.4(7) . .
N111 C112 C113 C114 0.0(15) . .
C112 C113 C114 C115 0.3(14) . .
C112 C113 C114 C133 -177.6(9) . .
C113 C114 C115 C116 -0.8(15) . .
C133 C114 C115 C116 177.1(9) . .
C112 N111 C116 C115 -0.6(15) . .
Zn2 N111 C116 C115 -175.2(8) . .
C114 C115 C116 N111 1.0(16) . .
C126 N121 C122 C123 3.5(19) . .
Zn3B N121 C122 C123 -172.3(11) . .
Zn3A N121 C122 C123 -171.1(10) . .
N121 C122 C123 C124 0(2) . .
C122 C123 C124 C125 -2.6(18) . .
C122 C123 C124 C135 -178.7(10) . .
C123 C124 C125 C126 2.4(16) . .
C135 C124 C125 C126 178.4(9) . .
C122 N121 C126 C125 -3.7(17) . .
Zn3B N121 C126 C125 172.6(10) . .
Zn3A N121 C126 C125 170.3(8) . .
C124 C125 C126 N121 0.8(18) . .
C105 C104 C131 N132 -12.0(14) . .
C103 C104 C131 N132 169.3(9) . .
C105 C104 C131 N136 165.0(9) . .
C103 C104 C131 N136 -13.8(13) . .
N136 C131 N132 C133 7.8(13) . .
C104 C131 N132 C133 -175.6(8) . .
C131 N132 C133 N134 -7.9(13) . .
C131 N132 C133 C114 171.7(8) . .
C115 C114 C133 N132 -169.4(9) . .
C113 C114 C133 N132 8.4(13) . .
C115 C114 C133 N134 10.2(13) . .
C113 C114 C133 N134 -171.9(8) . .
N132 C133 N134 C135 1.0(13) . .
C114 C133 N134 C135 -178.6(8) . .
C133 N134 C135 N136 7.1(14) . .
C133 N134 C135 C124 -168.8(8) . .
C125 C124 C135 N134 -5.6(15) . .
C123 C124 C135 N134 170.3(10) . .
C125 C124 C135 N136 178.1(9) . .
C123 C124 C135 N136 -6.0(14) . .
N134 C135 N136 C131 -7.2(14) . .
C124 C135 N136 C131 168.9(8) . .
N132 C131 N136 C135 -0.8(13) . .
C104 C131 N136 C135 -177.5(8) . .
C146 N141 C142 C143 -2.4(14) . .
Zn2 N141 C142 C143 178.1(6) . .
N141 C142 C143 C144 -1.0(13) . .
C142 C143 C144 C145 3.6(13) . .
C142 C143 C144 C171 178.2(8) . .
C143 C144 C145 C146 -2.7(13) . .
C171 C144 C145 C146 -177.5(8) . .
C142 N141 C146 C145 3.4(16) . .
Zn2 N141 C146 C145 -177.1(8) . .
C144 C145 C146 N141 -0.8(16) . .
C156 N151 C152 C153 4.2(14) . .
Zn4 N151 C152 C153 -168.6(6) . .
N151 C152 C153 C154 -0.6(12) . .
C152 C153 C154 C155 -3.2(12) . .
C152 C153 C154 C173 178.1(8) . .
C153 C154 C155 C156 3.4(15) . .
C173 C154 C155 C156 -177.8(10) . .
C152 N151 C156 C155 -4.0(17) . .
Zn4 N151 C156 C155 169.3(9) . .
C154 C155 C156 N151 0.2(18) . .
C166 N161 C162 C163 -0.4(15) . .
Zn3B N161 C162 C163 177.2(9) 1_545 .
Zn3A N161 C162 C163 -176.4(8) 1_545 .
N161 C162 C163 C164 1.6(16) . .
C162 C163 C164 C165 -2.3(15) . .
C162 C163 C164 C175 174.3(9) . .
C163 C164 C165 C166 1.9(14) . .
C175 C164 C165 C166 -174.7(8) . .
C162 N161 C166 C165 -0.1(14) . .
Zn3B N161 C166 C165 -177.9(9) 1_545 .
Zn3A N161 C166 C165 175.5(7) 1_545 .
C164 C165 C166 N161 -0.7(15) . .
C145 C144 C171 N176 -28.2(11) . .
C143 C144 C171 N176 157.2(8) . .
C145 C144 C171 N172 146.5(8) . .
C143 C144 C171 N172 -28.1(12) . .
N176 C171 N172 C173 0.9(12) . .
C144 C171 N172 C173 -173.3(7) . .
C171 N172 C173 N174 0.0(11) . .
C171 N172 C173 C154 177.3(7) . .
C153 C154 C173 N174 177.3(7) . .
C155 C154 C173 N174 -1.4(12) . .
C153 C154 C173 N172 -0.2(11) . .
C155 C154 C173 N172 -178.9(8) . .
N172 C173 N174 C175 0.3(12) . .
C154 C173 N174 C175 -177.0(7) . .
C173 N174 C175 N176 -1.3(12) . .
C173 N174 C175 C164 175.0(7) . .
C165 C164 C175 N174 20.1(12) . .
C163 C164 C175 N174 -156.5(9) . .
C165 C164 C175 N176 -163.5(8) . .
C163 C164 C175 N176 20.0(12) . .
N172 C171 N176 C175 -1.9(12) . .
C144 C171 N176 C175 172.4(7) . .
N174 C175 N176 C171 2.1(12) . .
C164 C175 N176 C171 -174.2(7) . .
C206 N201 C202 C203 -2.0(17) . .
Zn4 N201 C202 C203 170.8(8) . .
N201 C202 C203 C204 3.6(17) . .
C202 C203 C204 C205 -3.6(17) . .
C202 C203 C204 C231 179.3(9) . .
C203 C204 C205 C206 2(2) . .
C231 C204 C205 C206 179.5(12) . .
C202 N201 C206 C205 1(2) . .
Zn4 N201 C206 C205 -172.5(12) . .
C204 C205 C206 N201 -1(2) . .
C216 N211 C212 C213 -2(2) . .
Zn5C N211 C212 C213 -170.0(13) . .
Zn5B N211 C212 C213 169.2(14) . .
Zn5A N211 C212 C213 159.6(12) . .
N211 C212 C213 C214 2(2) . .
C212 C213 C214 C215 -0.4(17) . .
C212 C213 C214 C235 -176.5(11) . .
C213 C214 C215 C216 -0.6(18) . .
C235 C214 C215 C216 175.5(11) . .
C212 N211 C216 C215 1(2) . .
Zn5C N211 C216 C215 170.7(12) . .
Zn5B N211 C216 C215 -170.4(14) . .
Zn5A N211 C216 C215 -158.6(12) . .
C214 C215 C216 N211 0(2) . .
C226 N221 C222 C223 -0.2(15) . .
Zn6 N221 C222 C223 175.1(7) . .
N221 C222 C223 C224 -1.0(15) . .
C222 C223 C224 C225 1.0(14) . .
C222 C223 C224 C233 -173.5(9) . .
C223 C224 C225 C226 0.1(15) . .
C233 C224 C225 C226 174.6(9) . .
C222 N221 C226 C225 1.3(16) . .
Zn6 N221 C226 C225 -174.0(8) . .
C224 C225 C226 N221 -1.3(17) . .
C203 C204 C231 N236 4.7(14) . .
C205 C204 C231 N236 -172.3(11) . .
C203 C204 C231 N232 -176.2(9) . .
C205 C204 C231 N232 6.8(15) . .
N236 C231 N232 C233 -3.7(13) . .
C204 C231 N232 C233 177.2(8) . .
C231 N232 C233 N234 6.8(14) . .
C231 N232 C233 C224 -173.0(7) . .
C223 C224 C233 N232 173.0(9) . .
C225 C224 C233 N232 -1.4(13) . .
C223 C224 C233 N234 -6.8(13) . .
C225 C224 C233 N234 178.8(9) . .
N232 C233 N234 C235 -3.4(14) . .
C224 C233 N234 C235 176.4(8) . .
C233 N234 C235 N236 -3.4(14) . .
C233 N234 C235 C214 176.1(8) . .
C215 C214 C235 N234 -160.9(10) . .
C213 C214 C235 N234 15.0(15) . .
C215 C214 C235 N236 18.7(15) . .
C213 C214 C235 N236 -165.4(10) . .
N232 C231 N236 C235 -1.9(13) . .
C204 C231 N236 C235 177.2(8) . .
N234 C235 N236 C231 5.8(14) . .
C214 C235 N236 C231 -173.7(8) . .
C246 N241 C242 C243 -0.5(18) . .
Zn6 N241 C242 C243 179.8(10) . .
N241 C242 C243 C244 3(2) . .
C242 C243 C244 C245 -4.5(18) . .
C242 C243 C244 C271 177.4(11) . .
C243 C244 C245 C246 3.6(15) . .
C271 C244 C245 C246 -178.3(8) . .
C244 C245 C246 N241 -1.1(15) . .
C242 N241 C246 C245 -0.4(16) . .
Zn6 N241 C246 C245 179.3(7) . .
C256 N251 C252 C253 -1.8(11) . .
Zn1 N251 C252 C253 168.4(6) 1_544 .
N251 C252 C253 C254 0.2(12) . .
C252 C253 C254 C255 1.4(11) . .
C252 C253 C254 C273 -178.6(7) . .
C253 C254 C255 C256 -1.5(11) . .
C273 C254 C255 C256 178.5(7) . .
C252 N251 C256 C255 1.7(11) . .
Zn1 N251 C256 C255 -168.7(6) 1_544 .
C254 C255 C256 N251 -0.1(12) . .
C266 N261 C262 C263 2(3) . .
Zn5C N261 C262 C263 -179.9(17) 1_665 .
Zn5B N261 C262 C263 -179.4(16) 1_665 .
Zn5A N261 C262 C263 -172.4(14) 1_665 .
C266 N261 C262 Zn5C -177.9(16) . 1_665
N261 C262 C263 C264 -1(3) . .
C262 C263 C264 C265 0.6(19) . .
C262 C263 C264 C275 176.7(12) . .
C263 C264 C265 C266 -0.8(15) . .
C275 C264 C265 C266 -176.6(8) . .
C262 N261 C266 C265 -2.3(19) . .
Zn5C N261 C266 C265 -179.0(12) 1_665 .
Zn5B N261 C266 C265 179.4(11) 1_665 .
Zn5A N261 C266 C265 173.1(8) 1_665 .
C264 C265 C266 N261 1.7(14) . .
C245 C244 C271 N276 5.1(11) . .
C243 C244 C271 N276 -176.8(10) . .
C245 C244 C271 N272 -175.5(8) . .
C243 C244 C271 N272 2.6(12) . .
N276 C271 N272 C273 0.4(11) . .
C244 C271 N272 C273 -178.9(6) . .
C271 N272 C273 N274 -1.0(10) . .
C271 N272 C273 C254 175.8(7) . .
C253 C254 C273 N272 -173.6(7) . .
C255 C254 C273 N272 6.4(10) . .
C253 C254 C273 N274 3.5(10) . .
C255 C254 C273 N274 -176.4(7) . .
N272 C273 N274 C275 2.0(10) . .
C254 C273 N274 C275 -174.8(6) . .
C273 N274 C275 N276 -2.6(11) . .
C273 N274 C275 C264 175.7(7) . .
C265 C264 C275 N276 -161.3(8) . .
C263 C264 C275 N276 22.7(12) . .
C265 C264 C275 N274 20.2(12) . .
C263 C264 C275 N274 -155.7(10) . .
N272 C271 N276 C275 -0.9(11) . .
C244 C271 N276 C275 178.4(7) . .
N274 C275 N276 C271 2.1(11) . .
C264 C275 N276 C271 -176.2(7) . .
C309 C301 C302 C307 -133(3) . .
C306 C301 C302 C307 1.1(15) . .
C304 C301 C302 C307 90.3(13) . .
C309 C301 C302 C303 135(3) . .
C306 C301 C302 C303 -91.8(13) . .
C304 C301 C302 C303 -2.5(11) . .
C307 C302 C303 C308 -1.3(15) . .
C301 C302 C303 C308 89.4(14) . .
C307 C302 C303 C304 -88.1(13) . .
C301 C302 C303 C304 2.6(12) . .
C308 C303 C304 C305 -0.1(15) . .
C302 C303 C304 C305 86.4(13) . .
C308 C303 C304 C301 -89.0(13) . .
C302 C303 C304 C301 -2.5(11) . .
C309 C301 C304 C305 126(2) . .
C306 C301 C304 C305 0.5(19) . .
C302 C301 C304 C305 -90.6(14) . .
C309 C301 C304 C303 -141.0(18) . .
C306 C301 C304 C303 93.6(15) . .
C302 C301 C304 C303 2.6(12) . .
C303 C304 C305 C306 -90.7(18) . .
C301 C304 C305 C306 -0.5(18) . .
C303 C304 C305 C308 0.1(15) . .
C301 C304 C305 C308 90.4(15) . .
C309 C301 C306 C305 -128(3) . .
C302 C301 C306 C305 89.9(18) . .
C304 C301 C306 C305 -0.5(19) . .
C309 C301 C306 C307 141(3) . .
C302 C301 C306 C307 -1.0(14) . .
C304 C301 C306 C307 -91.3(16) . .
C304 C305 C306 C301 0.5(19) . .
C308 C305 C306 C301 -86.5(16) . .
C304 C305 C306 C307 90.4(14) . .
C308 C305 C306 C307 3.4(12) . .
C301 C302 C307 C308 -88.1(15) . .
C303 C302 C307 C308 1.2(15) . .
C301 C302 C307 C306 -1.0(14) . .
C303 C302 C307 C306 88.4(14) . .
C301 C306 C307 C302 1.0(14) . .
C305 C306 C307 C302 -90.3(13) . .
C301 C306 C307 C308 88.0(13) . .
C305 C306 C307 C308 -3.3(12) . .
C304 C303 C308 C313 -131(2) . .
C302 C303 C308 C313 139(2) . .
C304 C303 C308 C305 0.1(15) . .
C302 C303 C308 C305 -90.0(15) . .
C304 C303 C308 C307 91.3(17) . .
C302 C303 C308 C307 1.2(15) . .
C304 C305 C308 C313 135(2) . .
C306 C305 C308 C313 -134(2) . .
C304 C305 C308 C303 -0.1(15) . .
C306 C305 C308 C303 90.3(14) . .
C304 C305 C308 C307 -93.9(13) . .
C306 C305 C308 C307 -3.5(12) . .
C302 C307 C308 C313 -140(2) . .
C306 C307 C308 C313 131(2) . .
C302 C307 C308 C303 -1.3(16) . .
C306 C307 C308 C303 -89.8(13) . .
C302 C307 C308 C305 91.8(13) . .
C306 C307 C308 C305 3.3(12) . .
C306 C301 C309 O311 76(4) . .
C302 C301 C309 O311 -160(3) . .
C304 C301 C309 O311 -34(4) . .
C306 C301 C309 O310 -107(2) . .
C302 C301 C309 O310 17(4) . .
C304 C301 C309 O310 143.3(19) . .
O311 C309 O310 C312 -3(3) . .
C301 C309 O310 C312 179.5(18) . .
C303 C308 C313 O315 146(3) . .
C305 C308 C313 O315 27(4) . .
C307 C308 C313 O315 -88(3) . .
C303 C308 C313 O314 -33(3) . .
C305 C308 C313 O314 -152.1(18) . .
C307 C308 C313 O314 94(3) . .
O315 C313 O314 C316 2(3) . .
C308 C313 O314 C316 -179.6(17) . .
C409 C401 C402 C403 -147(3) . .
C404 C401 C402 C403 -2(2) . .
C406 C401 C402 C403 84(2) . .
C409 C401 C402 C407 125(3) . .
C404 C401 C402 C407 -90(2) . .
C406 C401 C402 C407 -5(2) . .
C407 C402 C403 C404 94(2) . .
C401 C402 C403 C404 2(2) . .
C407 C402 C403 C408 -2(2) . .
C401 C402 C403 C408 -94(2) . .
C409 C401 C404 C405 -133(4) . .
C406 C401 C404 C405 0(2) . .
C402 C401 C404 C405 87(2) . .
C409 C401 C404 C403 142(4) . .
C406 C401 C404 C403 -85(2) . .
C402 C401 C404 C403 2(2) . .
C402 C403 C404 C405 -96(2) . .
C408 C403 C404 C405 -1(2) . .
C402 C403 C404 C401 -2(2) . .
C408 C403 C404 C401 93(2) . .
C401 C404 C405 C406 0(2) . .
C403 C404 C405 C406 91(2) . .
C401 C404 C405 C408 -90(2) . .
C403 C404 C405 C408 1(2) . .
C404 C405 C406 C401 0(2) . .
C408 C405 C406 C401 100(2) . .
C404 C405 C406 C407 -90(2) . .
C408 C405 C406 C407 10(2) . .
C409 C401 C406 C405 140(3) . .
C404 C401 C406 C405 0(2) . .
C402 C401 C406 C405 -87(2) . .
C409 C401 C406 C407 -128(3) . .
C404 C401 C406 C407 92(2) . .
C402 C401 C406 C407 4(2) . .
C403 C402 C407 C408 2(2) . .
C401 C402 C407 C408 93(2) . .
C403 C402 C407 C406 -86(2) . .
C401 C402 C407 C406 4(2) . .
C405 C406 C407 C402 87(2) . .
C401 C406 C407 C402 -5(2) . .
C405 C406 C407 C408 -10(2) . .
C401 C406 C407 C408 -102.0(19) . .
C402 C407 C408 C413 141(5) . .
C406 C407 C408 C413 -128(5) . .
C402 C407 C408 C405 -81(2) . .
C406 C407 C408 C405 9(2) . .
C402 C407 C408 C403 -2(2) . .
C406 C407 C408 C403 89(2) . .
C404 C405 C408 C413 -141(4) . .
C406 C405 C408 C413 131(4) . .
C404 C405 C408 C407 78(2) . .
C406 C405 C408 C407 -10(2) . .
C404 C405 C408 C403 -1(2) . .
C406 C405 C408 C403 -90(2) . .
C402 C403 C408 C413 -137(4) . .
C404 C403 C408 C413 133(4) . .
C402 C403 C408 C407 2(2) . .
C404 C403 C408 C407 -89(2) . .
C402 C403 C408 C405 92(2) . .
C404 C403 C408 C405 1(2) . .
C404 C401 C409 O411 -122(5) . .
C406 C401 C409 O411 118(5) . .
C402 C401 C409 O411 5(6) . .
C404 C401 C409 O410 35(5) . .
C406 C401 C409 O410 -84(4) . .
C402 C401 C409 O410 162(3) . .
O411 C409 O410 C412 -29(6) . .
C401 C409 O410 C412 172(3) . .
C407 C408 C413 O415 23(9) . .
C405 C408 C413 O415 -101(7) . .
C403 C408 C413 O415 145(5) . .
C407 C408 C413 O414 -163(3) . .
C405 C408 C413 O414 74(6) . .
C403 C408 C413 O414 -41(7) . .
C408 C413 O414 C416 -178(4) . .
O415 C413 O414 C416 -2(7) . .
C504 C501 C502 C507 -90(3) . .
C509 C501 C502 C507 130(4) . .
C506 C501 C502 C507 -1(3) . .
C504 C501 C502 C503 0(3) . .
C509 C501 C502 C503 -140(4) . .
C506 C501 C502 C503 90(3) . .
C507 C502 C503 C508 -3(3) . .
C501 C502 C503 C508 -92(3) . .
C507 C502 C503 C504 89(3) . .
C501 C502 C503 C504 0(3) . .
C509 C501 C504 C503 136(4) . .
C502 C501 C504 C503 0(3) . .
C506 C501 C504 C503 -89(3) . .
C509 C501 C504 C505 -132(5) . .
C502 C501 C504 C505 92(3) . .
C506 C501 C504 C505 3(3) . .
C508 C503 C504 C501 86(3) . .
C502 C503 C504 C501 0(3) . .
C508 C503 C504 C505 -5(3) . .
C502 C503 C504 C505 -91(3) . .
C501 C504 C505 C506 -4(4) . .
C503 C504 C505 C506 94(3) . .
C501 C504 C505 C508 -93(3) . .
C503 C504 C505 C508 5(3) . .
C504 C505 C506 C507 -84(3) . .
C508 C505 C506 C507 0(2) . .
C504 C505 C506 C501 3(3) . .
C508 C505 C506 C501 87(3) . .
C504 C501 C506 C505 -4(4) . .
C509 C501 C506 C505 136(5) . .
C502 C501 C506 C505 -93(3) . .
C504 C501 C506 C507 90(3) . .
C509 C501 C506 C507 -130(4) . .
C502 C501 C506 C507 1(3) . .
C505 C506 C507 C502 87(3) . .
C501 C506 C507 C502 -1(3) . .
C505 C506 C507 C508 0(3) . .
C501 C506 C507 C508 -88(3) . .
C501 C502 C507 C506 1(3) . .
C503 C502 C507 C506 -88(3) . .
C501 C502 C507 C508 92(3) . .
C503 C502 C507 C508 2(3) . .
C504 C503 C508 C513 137(4) . .
C502 C503 C508 C513 -140(4) . .
C504 C503 C508 C507 -81(4) . .
C502 C503 C508 C507 2(3) . .
C504 C503 C508 C505 5(3) . .
C502 C503 C508 C505 88(3) . .
C506 C507 C508 C513 -149(5) . .
C502 C507 C508 C513 117(5) . .
C506 C507 C508 C503 91(3) . .
C502 C507 C508 C503 -3(3) . .
C506 C507 C508 C505 0(2) . .
C502 C507 C508 C505 -94(3) . .
C506 C505 C508 C513 153(4) . .
C504 C505 C508 C513 -116(4) . .
C506 C505 C508 C503 -96(3) . .
C504 C505 C508 C503 -5(3) . .
C506 C505 C508 C507 0(2) . .
C504 C505 C508 C507 91(2) . .
C504 C501 C509 O511 72(7) . .
C502 C501 C509 O511 -165(5) . .
C506 C501 C509 O511 -51(8) . .
C504 C501 C509 O510 -100(6) . .
C502 C501 C509 O510 23(6) . .
C506 C501 C509 O510 138(4) . .
O511 C509 O510 C512 4(6) . .
C501 C509 O510 C512 177(4) . .
C503 C508 C513 O515 -120(5) . .
C507 C508 C513 O515 124(5) . .
C505 C508 C513 O515 -15(7) . .
C503 C508 C513 O514 123(4) . .
C507 C508 C513 O514 7(7) . .
C505 C508 C513 O514 -132(4) . .
O515 C513 O514 C516 36(6) . .
C508 C513 O514 C516 167(4) . .
C65A C601 C602 C604 137(2) . 2
C604 C601 C602 C604 -88.3(17) . 2
C603 C601 C602 C604 -1.3(16) 2 2
C65B C601 C602 C604 120(7) . 2
C65A C601 C602 C603 -130(2) . .
C604 C601 C602 C603 3.9(17) . .
C603 C601 C602 C603 90.9(16) 2 .
C65B C601 C602 C603 -148(7) . .
C604 C602 C603 C604 88(3) 2 .
C601 C602 C603 C604 -4(2) . .
C604 C602 C603 C601 -7.1(18) 2 2
C601 C602 C603 C601 -99.0(16) . 2
C602 C603 C604 C602 -87.5(17) . 2
C601 C603 C604 C602 1.5(18) 2 2
C602 C603 C604 C601 4(2) . .
C601 C603 C604 C601 93.4(16) 2 .
C65A C601 C604 C603 119(3) . .
C602 C601 C604 C603 -4(2) . .
C603 C601 C604 C603 -85(2) 2 .
C65B C601 C604 C603 163(3) . .
C65A C601 C604 C602 -148(3) . 2
C602 C601 C604 C602 88.0(18) . 2
C603 C601 C604 C602 6.9(18) 2 2
C65B C601 C604 C602 -105(3) . 2
C604 C601 C65A O67A -121(4) . .
C602 C601 C65A O67A -11(4) . .
C603 C601 C65A O67A 97(4) 2 .
C604 C601 C65A O66A 66(3) . .
C602 C601 C65A O66A 176(2) . .
C603 C601 C65A O66A -77(4) 2 .
O67A C65A O66A C68A 13(5) . .
C601 C65A O66A C68A -173(3) . .
C604 C601 C65B O67B 84(9) . .
C602 C601 C65B O67B -127(6) . .
C603 C601 C65B O67B -12(10) 2 .
C604 C601 C65B O66B -121(4) . .
C602 C601 C65B O66B 28(10) . .
C603 C601 C65B O66B 143(4) 2 .
O67B C65B O66B C68B -27(10) . .
C601 C65B O66B C68B 173(5) . .
C709 C701 C702 C707 132(3) . .
C704 C701 C702 C707 -90(2) . .
C706 C701 C702 C707 -2(2) . .
C709 C701 C702 C703 -140(3) . .
C704 C701 C702 C703 -2(2) . .
C706 C701 C702 C703 86(2) . .
C707 C702 C703 C704 94(2) . .
C701 C702 C703 C704 2(2) . .
C707 C702 C703 C708 -2(2) . .
C701 C702 C703 C708 -95(2) . .
C709 C701 C704 C705 -137(3) . .
C706 C701 C704 C705 0.2(19) . .
C702 C701 C704 C705 86.4(19) . .
C709 C701 C704 C703 138(3) . .
C706 C701 C704 C703 -85(2) . .
C702 C701 C704 C703 2(2) . .
C702 C703 C704 C705 -94.0(19) . .
C708 C703 C704 C705 1(2) . .
C702 C703 C704 C701 -2(2) . .
C708 C703 C704 C701 93(2) . .
C701 C704 C705 C706 0(2) . .
C703 C704 C705 C706 91.5(19) . .
C701 C704 C705 C708 -93(2) . .
C703 C704 C705 C708 -1(2) . .
C704 C705 C706 C701 0.2(19) . .
C708 C705 C706 C701 101(2) . .
C704 C705 C706 C707 -91(2) . .
C708 C705 C706 C707 10(2) . .
C709 C701 C706 C705 138(3) . .
C704 C701 C706 C705 -0.2(19) . .
C702 C701 C706 C705 -87.5(19) . .
C709 C701 C706 C707 -132(3) . .
C704 C701 C706 C707 89.4(19) . .
C702 C701 C706 C707 2(2) . .
C703 C702 C707 C708 2(2) . .
C701 C702 C707 C708 93(2) . .
C703 C702 C707 C706 -89(2) . .
C701 C702 C707 C706 2(2) . .
C705 C706 C707 C702 88(2) . .
C701 C706 C707 C702 -2(2) . .
C705 C706 C707 C708 -10(2) . .
C701 C706 C707 C708 -100.0(19) . .
C702 C707 C708 C713 132(4) . .
C706 C707 C708 C713 -139(4) . .
C702 C707 C708 C705 -81(2) . .
C706 C707 C708 C705 9(2) . .
C702 C707 C708 C703 -2(2) . .
C706 C707 C708 C703 88(2) . .
C704 C705 C708 C713 -129(4) . .
C706 C705 C708 C713 141(4) . .
C704 C705 C708 C707 81(2) . .
C706 C705 C708 C707 -10(2) . .
C704 C705 C708 C703 1(2) . .
C706 C705 C708 C703 -89(2) . .
C702 C703 C708 C713 -138(4) . .
C704 C703 C708 C713 131(3) . .
C702 C703 C708 C707 2(2) . .
C704 C703 C708 C707 -89(2) . .
C702 C703 C708 C705 89.2(19) . .
C704 C703 C708 C705 -1.1(19) . .
C704 C701 C709 O711 -130(4) . .
C706 C701 C709 O711 108(5) . .
C702 C701 C709 O711 -9(6) . .
C704 C701 C709 O710 41(4) . .
C706 C701 C709 O710 -81(4) . .
C702 C701 C709 O710 162(2) . .
O711 C709 O710 C712 -14(5) . .
C701 C709 O710 C712 174(3) . .
C707 C708 C713 O715 77(5) . .
C705 C708 C713 O715 -59(7) . .
C703 C708 C713 O715 -167(3) . .
C707 C708 C713 O714 -72(5) . .
C705 C708 C713 O714 152(3) . .
C703 C708 C713 O714 44(5) . .
C708 C713 O714 C716 160(4) . .
O715 C713 O714 C716 3(5) . .
C95A C90A C91A C92A 84(4) . .
C90A C91A C92A C93A -17(5) . .
C91A C92A C93A C94A -58(5) . .
C92A C93A C94A C95A 80(5) . .
C93A C94A C95A C90A -14(5) . .
C91A C90A C95A C94A -62(5) . .
C95B C90B C91B C92B -61(4) . .
C90B C91B C92B C93B 55(5) . .
C91B C92B C93B C94B -54(4) . .
C92B C93B C94B C95B 63(3) . .
C91B C90B C95B C94B 68(3) . .
C93B C94B C95B C90B -73(3) . .
C95E C90E C91E C92E -18(7) . .
C90E C91E C92E C93E 73(5) . .
C91E C92E C93E C94E -45(6) . .
C92E C93E C94E C95E -26(6) . .
C93E C94E C95E C90E 82(4) . .
C91E C90E C95E C94E -53(7) . .
C95D C90D C91D C92D 9(7) . .
C90D C91D C92D C93D 64(6) . .
C91D C92D C93D C94D -92(4) . .
C92D C93D C94D C95D 28(7) . .
C93D C94D C95D C90D 46(6) . .
C91D C90D C95D C94D -72(5) . .
C95C C90C C91C C92C 58(7) . .
C90C C91C C92C C93C -64(6) . .
C91C C92C C93C C94C 59(7) . .
C92C C93C C94C C95C -49(8) . .
C93C C94C C95C C90C 49(9) . .
C91C C90C C95C C94C -53(8) . .
loop_
_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
4.8464 -5.1722 15.8366 -0.2675 0.9006 0.3426
1.0077 -9.0133 -10.9989 0.5058 -0.4623 0.7955
0.0006 7.9960 -15.9960 0.5831 -0.4404 -0.7270
-3.8367 0.4080 18.2266 -0.9410 0.3327 0.0619
0.0066 -3.0132 -17.9969 0.6887 -0.6989 0.2758
-1.0551 11.2851 -2.8561 0.0086 -0.0023 -1.0000
5.0062 -1.0111 -16.9963 0.9727 -0.1978 -0.0378
-1.4896 -3.1786 -16.5193 0.5354 -0.7775 0.3300
2.2468 -5.2750 17.8679 -0.5141 0.7479 0.4200
-1.1772 1.9550 18.5922 -0.7850 0.6014 -0.1488
4.0036 3.9925 -16.9958 0.8936 -0.1993 -0.4672
-6.1950 0.2026 15.4396 -0.9894 0.0255 0.1427
-0.9955 -10.0067 0.9984 -0.0760 -0.2197 0.9375
0.9955 10.0067 -0.9984 0.0760 0.2197 -0.9375
-7.0028 8.0009 -7.9983 -0.1774 -0.7561 -0.5444
-7.9990 -0.0049 -7.9995 -0.2211 -0.9780 0.2109
1.9544 -0.4815 18.4166 -0.5668 0.8238 -0.0090
-0.9957 1.9898 -18.9963 0.6474 -0.7364 -0.1535
1.0056 -0.0116 -18.9962 0.7838 -0.5978 -0.0237
1.0074 -6.0136 -14.9978 0.6489 -0.5555 0.5226
-1.0339 0.3775 19.1830 -0.7937 0.6083 -0.0089
8.0039 -0.0055 -8.9973 0.8638 0.3659 -0.2086
-1.0075 8.0132 11.9986 -0.5409 0.4814 -0.7045
-0.6251 -3.3244 19.0709 -0.7527 0.5767 0.3176
2.1599 -3.1196 18.5755 -0.5523 0.8024 0.2259
4.0079 -10.0122 -7.9992 0.5915 -0.1125 0.8075
8.0005 -2.9973 7.9991 0.2293 0.9271 0.0625
-6.5673 -3.7384 10.6832 -0.8234 -0.2449 0.5118
-0.9933 -7.0125 -11.9987 0.4073 -0.6369 0.6658
