#------------------------------------------------------------------------------
#$Date: 2017-04-25 08:39:03 +0300 (Tue, 25 Apr 2017) $
#$Revision: 195748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/58/1545869.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_1545869
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 H112.85 I11.99 N24 O12.39 Zn5.99'
_chemical_formula_weight         4038.80
_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 0.868
_diffrn_measured_fraction_theta_max 0.842
_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  0.0651
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.868
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            48924
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.335
_diffrn_reflns_theta_min         3.240
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    21.334
_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    1.824
_exptl_crystal_description       block
_exptl_crystal_F_000             3866
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.111
_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         25293
_refine_ls_number_restraints     1062
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0546
_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)+(0.0663P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13383
_reflns_number_total             25293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            de5035.cif
_cod_data_source_block           cubane_twin_2
_cod_database_code               1545869
_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 1.05302(7) 1.34626(8) 0.90654(4) 0.0573(3) Uani 1 1 d . . . . .
Zn2 Zn 0.72095(8) 0.75335(7) 0.56224(5) 0.0687(4) Uani 1 1 d . . . . .
Zn4 Zn -0.21749(8) 0.34862(7) 0.39954(4) 0.0541(3) Uani 1 1 d . . . . .
Zn6 Zn 0.46020(9) 0.17386(10) 0.21617(5) 0.0739(4) Uani 1 1 d . . . . .
N101 N 0.9438(4) 1.2681(4) 0.8587(2) 0.0542(18) Uani 1 1 d . . . . .
C102 C 0.8705(6) 1.2912(6) 0.8452(3) 0.064(3) Uani 1 1 d . . . . .
H102 H 0.8707 1.3424 0.8580 0.076 Uiso 1 1 calc R U . . .
C103 C 0.7957(7) 1.2433(6) 0.8138(4) 0.070(3) Uani 1 1 d . . . . .
H103 H 0.7438 1.2604 0.8058 0.084 Uiso 1 1 calc R U . . .
C104 C 0.7964(5) 1.1694(5) 0.7937(3) 0.052(2) Uani 1 1 d . . . . .
C105 C 0.8716(6) 1.1461(6) 0.8072(3) 0.060(2) Uani 1 1 d . . . . .
H105 H 0.8745 1.0961 0.7943 0.072 Uiso 1 1 calc R U . . .
C106 C 0.9435(6) 1.1974(6) 0.8403(3) 0.063(3) Uani 1 1 d . . . . .
H106 H 0.9947 1.1806 0.8501 0.076 Uiso 1 1 calc R U . . .
N111 N 0.6959(5) 0.8336(4) 0.6109(3) 0.058(2) Uani 1 1 d . . . . .
C112 C 0.7572(6) 0.8683(5) 0.6487(3) 0.062(3) Uani 1 1 d . . . . .
H112 H 0.8107 0.8519 0.6547 0.075 Uiso 1 1 calc R U . . .
C113 C 0.7443(6) 0.9274(5) 0.6791(3) 0.058(2) Uani 1 1 d . . . . .
H113 H 0.7898 0.9522 0.7051 0.069 Uiso 1 1 calc R U . . .
C114 C 0.6664(5) 0.9499(5) 0.6719(3) 0.050(2) Uani 1 1 d . . . . .
C115 C 0.6034(6) 0.9136(5) 0.6330(3) 0.061(3) Uani 1 1 d . . . . .
H115 H 0.5492 0.9288 0.6266 0.073 Uiso 1 1 calc R U . . .
C116 C 0.6192(6) 0.8557(6) 0.6036(4) 0.072(3) Uani 1 1 d . . . . .
H116 H 0.5746 0.8306 0.5773 0.086 Uiso 1 1 calc R U . . .
N121 N 0.2958(5) 1.1236(5) 0.7384(3) 0.0586(19) Uani 1 1 d . . . . .
C122 C 0.3734(7) 1.1654(7) 0.7669(4) 0.091(4) Uani 1 1 d . . . . .
H122 H 0.3692 1.2043 0.7904 0.110 Uiso 1 1 calc R U . . .
C123 C 0.4609(7) 1.1542(7) 0.7634(4) 0.092(4) Uani 1 1 d . . . . .
H123 H 0.5149 1.1842 0.7850 0.110 Uiso 1 1 calc R U . . .
C124 C 0.4701(5) 1.1012(5) 0.7297(3) 0.049(2) Uani 1 1 d . . . . .
C125 C 0.3911(6) 1.0571(6) 0.7004(3) 0.069(3) Uani 1 1 d . . . . .
H125 H 0.3937 1.0182 0.6765 0.083 Uiso 1 1 calc R U . . .
C126 C 0.3035(6) 1.0716(7) 0.7070(4) 0.076(3) Uani 1 1 d . . . . .
H126 H 0.2475 1.0408 0.6868 0.091 Uiso 1 1 calc R U . . .
C131 C 0.7163(5) 1.1186(5) 0.7592(3) 0.0439(18) Uani 1 1 d . . . . .
N132 N 0.7255(4) 1.0548(4) 0.7356(2) 0.0511(18) Uani 1 1 d . . . . .
C133 C 0.6526(5) 1.0143(5) 0.7030(3) 0.0448(19) Uani 1 1 d . . . . .
N134 N 0.5697(4) 1.0286(4) 0.6980(2) 0.0476(16) Uani 1 1 d . . . . .
C135 C 0.5640(5) 1.0879(5) 0.7271(3) 0.049(2) Uani 1 1 d . . . . .
N136 N 0.6369(4) 1.1380(4) 0.7573(2) 0.0528(18) Uani 1 1 d . . . . .
N141 N 0.5882(5) 0.6598(4) 0.5539(3) 0.057(2) Uani 1 1 d . . . . .
C142 C 0.5296(6) 0.6337(5) 0.5157(3) 0.057(2) Uani 1 1 d . . . . .
H142 H 0.5479 0.6590 0.4897 0.068 Uiso 1 1 calc R U . . .
C143 C 0.4412(6) 0.5694(5) 0.5126(3) 0.057(2) Uani 1 1 d . . . . .
H143 H 0.3994 0.5519 0.4850 0.068 Uiso 1 1 calc R U . . .
C144 C 0.4159(5) 0.5322(5) 0.5498(3) 0.048(2) Uani 1 1 d . . . . .
C145 C 0.4743(7) 0.5603(6) 0.5904(4) 0.067(3) Uani 1 1 d . . . . .
H145 H 0.4570 0.5367 0.6169 0.081 Uiso 1 1 calc R U . . .
C146 C 0.5609(7) 0.6257(6) 0.5905(4) 0.078(3) Uani 1 1 d . . . . .
H146 H 0.6020 0.6466 0.6181 0.093 Uiso 1 1 calc R U . . .
N151 N -0.0938(5) 0.3811(4) 0.4450(3) 0.0531(18) Uani 1 1 d . . . . .
C152 C -0.0104(6) 0.4402(5) 0.4409(3) 0.0492(19) Uani 1 1 d . . . . .
H152 H -0.0098 0.4755 0.4195 0.059 Uiso 1 1 calc R U . . .
C153 C 0.0744(6) 0.4508(5) 0.4671(3) 0.049(2) Uani 1 1 d . . . . .
H153 H 0.1322 0.4936 0.4641 0.059 Uiso 1 1 calc R U . . .
C154 C 0.0743(5) 0.3992(5) 0.4973(3) 0.0463(19) Uani 1 1 d . . . . .
C155 C -0.0114(7) 0.3404(6) 0.5026(4) 0.069(3) Uani 1 1 d . . . . .
H155 H -0.0138 0.3051 0.5242 0.083 Uiso 1 1 calc R U . . .
C156 C -0.0944(7) 0.3334(6) 0.4757(4) 0.076(3) Uani 1 1 d . . . . .
H156 H -0.1538 0.2930 0.4795 0.091 Uiso 1 1 calc R U . . .
N161 N 0.1954(5) 0.2185(5) 0.6865(3) 0.0563(19) Uani 1 1 d . . . . .
C162 C 0.2725(7) 0.2852(6) 0.6891(4) 0.068(3) Uani 1 1 d . . . . .
H162 H 0.3173 0.3010 0.7156 0.082 Uiso 1 1 calc R U . . .
C163 C 0.2905(7) 0.3326(7) 0.6550(4) 0.069(3) Uani 1 1 d . . . . .
H163 H 0.3475 0.3790 0.6571 0.083 Uiso 1 1 calc R U . . .
C164 C 0.2207(6) 0.3090(5) 0.6170(3) 0.052(2) Uani 1 1 d . . . . .
C165 C 0.1436(7) 0.2398(6) 0.6145(3) 0.063(3) Uani 1 1 d . . . . .
H165 H 0.0974 0.2219 0.5885 0.075 Uiso 1 1 calc R U . . .
C166 C 0.1322(7) 0.1957(7) 0.6494(3) 0.065(3) Uani 1 1 d . . . . .
H166 H 0.0777 0.1473 0.6472 0.078 Uiso 1 1 calc R U . . .
C171 C 0.3221(6) 0.4646(5) 0.5486(3) 0.0477(19) Uani 1 1 d . . . . .
N172 N 0.2478(5) 0.4624(4) 0.5204(2) 0.0481(16) Uani 1 1 d . . . . .
C173 C 0.1640(6) 0.4040(5) 0.5255(3) 0.0475(19) Uani 1 1 d . . . . .
N174 N 0.1529(5) 0.3532(4) 0.5547(2) 0.0501(17) Uani 1 1 d . . . . .
C175 C 0.2323(6) 0.3612(5) 0.5806(3) 0.053(2) Uani 1 1 d . . . . .
N176 N 0.3201(5) 0.4158(4) 0.5786(3) 0.0507(17) Uani 1 1 d . . . . .
N201 N -0.1815(5) 0.2717(4) 0.3528(3) 0.060(2) Uani 1 1 d . . . . .
C202 C -0.2474(6) 0.2073(6) 0.3288(4) 0.072(3) Uani 1 1 d . . . . .
H202 H -0.3119 0.1909 0.3364 0.087 Uiso 1 1 calc R U . . .
C203 C -0.2249(6) 0.1620(6) 0.2922(3) 0.067(3) Uani 1 1 d . . . . .
H203 H -0.2742 0.1171 0.2746 0.081 Uiso 1 1 calc R U . . .
C204 C -0.1314(6) 0.1835(5) 0.2822(3) 0.052(2) Uani 1 1 d . . . . .
C205 C -0.0641(6) 0.2502(7) 0.3083(4) 0.095(4) Uani 1 1 d . . . . .
H205 H 0.0016 0.2665 0.3024 0.114 Uiso 1 1 calc R U . . .
C206 C -0.0901(7) 0.2936(7) 0.3427(4) 0.096(4) Uani 1 1 d . . . . .
H206 H -0.0424 0.3402 0.3597 0.115 Uiso 1 1 calc R U . . .
N211 N -0.3552(6) -0.1239(5) 0.0841(4) 0.089(3) Uani 1 1 d . . . . .
C212 C -0.2639(8) -0.1236(6) 0.0873(4) 0.089(4) Uani 1 1 d . . . . .
H212 H -0.2483 -0.1601 0.0663 0.106 Uiso 1 1 calc R U . . .
C213 C -0.1923(7) -0.0723(6) 0.1199(4) 0.074(3) Uani 1 1 d . . . . .
H213 H -0.1288 -0.0740 0.1215 0.089 Uiso 1 1 calc R U . . .
C214 C -0.2147(6) -0.0179(6) 0.1504(3) 0.062(2) Uani 1 1 d . . . . .
C215 C -0.3087(7) -0.0187(6) 0.1479(4) 0.078(3) Uani 1 1 d . . . . .
H215 H -0.3262 0.0170 0.1687 0.094 Uiso 1 1 calc R U . . .
C216 C -0.3762(7) -0.0722(7) 0.1146(5) 0.092(4) Uani 1 1 d . . . . .
H216 H -0.4406 -0.0727 0.1130 0.111 Uiso 1 1 calc R U . . .
N221 N 0.3143(5) 0.1583(5) 0.2094(3) 0.0596(19) Uani 1 1 d . . . . .
C222 C 0.2502(6) 0.0995(6) 0.1800(3) 0.065(3) Uani 1 1 d . . . . .
H222 H 0.2727 0.0658 0.1602 0.079 Uiso 1 1 calc R U . . .
C223 C 0.1533(6) 0.0856(6) 0.1773(3) 0.060(2) Uani 1 1 d . . . . .
H223 H 0.1098 0.0438 0.1554 0.072 Uiso 1 1 calc R U . . .
C224 C 0.1195(5) 0.1325(5) 0.2062(3) 0.050(2) Uani 1 1 d . . . . .
C225 C 0.1858(6) 0.1955(6) 0.2371(3) 0.060(2) Uani 1 1 d . . . . .
H225 H 0.1652 0.2299 0.2573 0.073 Uiso 1 1 calc R U . . .
C226 C 0.2830(6) 0.2055(6) 0.2369(3) 0.069(3) Uani 1 1 d . . . . .
H226 H 0.3291 0.2481 0.2574 0.082 Uiso 1 1 calc R U . . .
C231 C -0.1036(5) 0.1368(5) 0.2450(3) 0.051(2) Uani 1 1 d . . . . .
N232 N -0.0095(4) 0.1595(5) 0.2411(2) 0.0533(18) Uani 1 1 d . . . . .
C233 C 0.0123(5) 0.1145(5) 0.2084(3) 0.0456(18) Uani 1 1 d . . . . .
N234 N -0.0483(5) 0.0557(4) 0.1777(2) 0.0522(17) Uani 1 1 d . . . . .
C235 C -0.1403(6) 0.0432(6) 0.1848(3) 0.055(2) Uani 1 1 d . . . . .
N236 N -0.1728(5) 0.0780(5) 0.2185(3) 0.0575(19) Uani 1 1 d . . . . .
N241 N 0.5134(5) 0.2439(6) 0.1674(3) 0.068(2) Uani 1 1 d . . . . .
C242 C 0.5846(9) 0.2327(9) 0.1453(5) 0.098(5) Uani 1 1 d . . . . .
H242 H 0.6088 0.1924 0.1525 0.117 Uiso 1 1 calc R U . . .
C243 C 0.6236(9) 0.2776(8) 0.1126(5) 0.090(4) Uani 1 1 d . . . . .
H243 H 0.6718 0.2669 0.0962 0.109 Uiso 1 1 calc R U . . .
C244 C 0.5915(6) 0.3392(5) 0.1037(3) 0.055(2) Uani 1 1 d . . . . .
C245 C 0.5193(7) 0.3505(6) 0.1264(3) 0.064(3) Uani 1 1 d . . . . .
H245 H 0.4951 0.3913 0.1203 0.076 Uiso 1 1 calc R U . . .
C246 C 0.4819(8) 0.3021(7) 0.1581(4) 0.074(3) Uani 1 1 d . . . . .
H246 H 0.4318 0.3105 0.1740 0.089 Uiso 1 1 calc R U . . .
N251 N 0.9630(4) 0.3822(5) -0.0516(2) 0.0521(18) Uani 1 1 d . . . . .
C252 C 0.9387(6) 0.4463(5) -0.0556(3) 0.052(2) Uani 1 1 d . . . . .
H252 H 0.9730 0.4832 -0.0745 0.062 Uiso 1 1 calc R U . . .
C253 C 0.8674(6) 0.4618(6) -0.0341(3) 0.051(2) Uani 1 1 d . . . . .
H253 H 0.8520 0.5078 -0.0385 0.062 Uiso 1 1 calc R U . . .
C254 C 0.8180(5) 0.4104(5) -0.0061(3) 0.047(2) Uani 1 1 d . . . . .
C255 C 0.8444(6) 0.3441(6) 0.0000(3) 0.052(2) Uani 1 1 d . . . . .
H255 H 0.8139 0.3080 0.0200 0.062 Uiso 1 1 calc R U . . .
C256 C 0.9161(6) 0.3331(6) -0.0240(3) 0.054(2) Uani 1 1 d . . . . .
H256 H 0.9331 0.2875 -0.0205 0.064 Uiso 1 1 calc R U . . .
N261 N 0.5765(8) 0.7057(6) 0.0261(6) 0.108(5) Uani 1 1 d . . . . .
C262 C 0.5618(12) 0.6684(9) 0.0617(8) 0.156(10) Uani 1 1 d . . . . .
H262 H 0.5350 0.6891 0.0862 0.187 Uiso 1 1 calc R U . . .
C263 C 0.5838(12) 0.5999(8) 0.0649(6) 0.128(6) Uani 1 1 d . . . . .
H263 H 0.5755 0.5755 0.0916 0.154 Uiso 1 1 calc R U . . .
C264 C 0.6177(6) 0.5686(6) 0.0288(4) 0.062(3) Uani 1 1 d . . . . .
C265 C 0.6342(7) 0.6077(6) -0.0069(4) 0.068(3) Uani 1 1 d . . . . .
H265 H 0.6613 0.5885 -0.0318 0.082 Uiso 1 1 calc R U . . .
C266 C 0.6115(8) 0.6762(6) -0.0075(5) 0.086(4) Uani 1 1 d . . . . .
H266 H 0.6220 0.7027 -0.0334 0.104 Uiso 1 1 calc R U . . .
C271 C 0.6341(5) 0.3905(5) 0.0698(3) 0.046(2) Uani 1 1 d . . . . .
N272 N 0.7012(4) 0.3736(4) 0.0473(2) 0.0507(17) Uani 1 1 d . . . . .
C273 C 0.7375(5) 0.4229(5) 0.0175(3) 0.048(2) Uani 1 1 d . . . . .
N274 N 0.7130(4) 0.4859(4) 0.0094(2) 0.0480(16) Uani 1 1 d . . . . .
C275 C 0.6454(6) 0.4969(5) 0.0346(3) 0.054(2) Uani 1 1 d . . . . .
N276 N 0.6037(4) 0.4515(4) 0.0650(2) 0.0499(18) Uani 1 1 d . . . . .
I11A I 1.1250(3) 1.2753(5) 0.9488(2) 0.0476(11) Uani 0.42(3) 1 d . . P A 1
I12A I 1.1380(6) 1.4733(5) 0.8666(3) 0.0521(12) Uani 0.42(3) 1 d . . P A 1
I21A I 0.7407(2) 0.8189(3) 0.49047(12) 0.0609(19) Uani 0.40(2) 1 d . . P B 1
I22A I 0.8381(3) 0.6988(3) 0.60069(13) 0.0678(18) Uani 0.40(2) 1 d . . P B 1
Zn3A Zn 0.1770(4) 1.1598(3) 0.74301(18) 0.0457(9) Uani 0.678(15) 1 d . . P C 1
I31A I 0.21227(18) 1.26611(17) 0.81200(9) 0.0741(8) Uani 0.678(15) 1 d . . P C
1
I32A I 0.02142(16) 1.04238(15) 0.72207(7) 0.0577(7) Uani 0.678(15) 1 d . . P C
1
I41A I -0.2117(2) 0.46434(15) 0.35861(8) 0.0570(7) Uani 0.77(2) 1 d . . P D 1
I42A I -0.3591(2) 0.2609(3) 0.43751(8) 0.0563(6) Uani 0.77(2) 1 d . . P D 1
Zn5A Zn -0.4355(13) -0.1798(11) 0.0191(10) 0.087(5) Uani 0.352(11) 1 d . . P E
1
I51A I -0.6041(3) -0.1982(5) 0.0370(4) 0.116(3) Uani 0.352(11) 1 d . . P E 1
I52A I -0.3493(7) -0.1153(2) -0.0479(2) 0.0948(17) Uani 0.352(11) 1 d . . P E 1
I61A I 0.5298(3) 0.2650(3) 0.29434(14) 0.0890(10) Uani 0.58(2) 1 d . . P F 1
I62A I 0.4780(5) 0.0444(4) 0.1911(2) 0.0863(11) Uani 0.58(2) 1 d . . P F 1
I11B I 1.1234(3) 1.2543(7) 0.9520(2) 0.0671(13) Uani 0.58(3) 1 d . . P A 2
I12B I 1.1408(5) 1.4589(7) 0.8695(2) 0.0832(14) Uani 0.58(3) 1 d . . P A 2
I21B I 0.7424(3) 0.8121(3) 0.49052(16) 0.150(3) Uani 0.60(2) 1 d . . P B 2
I22B I 0.8405(3) 0.7029(3) 0.60215(15) 0.154(4) Uani 0.60(2) 1 d . . P B 2
Zn3B Zn 0.1687(10) 1.1421(12) 0.7342(6) 0.100(5) Uani 0.322(15) 1 d . . P C 2
I31B I 0.1836(14) 1.2300(16) 0.8104(3) 0.145(4) Uani 0.322(15) 1 d . . P C 2
I32B I 0.0193(3) 1.0130(12) 0.7089(7) 0.127(4) Uani 0.322(15) 1 d . . P C 2
I41B I -0.1920(17) 0.4687(9) 0.3549(5) 0.114(4) Uani 0.23(2) 1 d . . P D 2
I42B I -0.3511(9) 0.2753(12) 0.4365(4) 0.079(3) Uani 0.23(2) 1 d . . P D 2
Zn5B Zn -0.4581(18) -0.1882(12) 0.029(1) 0.098(12) Uani 0.363(17) 1 d . . P E 2
I51B I -0.6163(2) -0.2212(3) 0.0669(4) 0.103(5) Uani 0.363(17) 1 d . . P E 2
I52B I -0.4109(9) -0.1232(3) -0.03869(18) 0.100(5) Uani 0.363(17) 1 d . . P E 2
I61B I 0.5289(4) 0.2419(11) 0.2908(3) 0.117(2) Uani 0.42(2) 1 d . . P F 2
I62B I 0.4739(6) 0.0305(8) 0.1838(4) 0.106(2) Uani 0.42(2) 1 d . . P F 2
Zn5C Zn -0.4726(17) -0.2048(13) 0.0482(7) 0.085(5) Uani 0.280(9) 1 d . . P E 3
I51C I -0.6220(3) -0.2488(5) 0.0967(4) 0.095(2) Uani 0.280(9) 1 d . . P E 3
I52C I -0.4731(9) -0.1412(5) -0.0211(3) 0.111(3) Uani 0.280(9) 1 d . . P E 3
C301 C -0.0311(13) 0.5516(14) 0.2780(7) 0.137(5) Uani 1 1 d . U . . .
C302 C -0.0722(11) 0.6211(11) 0.2959(7) 0.132(5) Uani 1 1 d . U . . .
H302 H -0.1424 0.6135 0.2947 0.159 Uiso 1 1 calc R U . . .
C303 C 0.0009(11) 0.6450(11) 0.3423(7) 0.127(5) Uani 1 1 d . U . . .
H303 H -0.0159 0.6554 0.3738 0.153 Uiso 1 1 calc R U . . .
C304 C 0.0465(12) 0.5818(12) 0.3246(7) 0.137(6) Uani 1 1 d . U . . .
H304 H 0.0630 0.5448 0.3435 0.165 Uiso 1 1 calc R U . . .
C305 C 0.1209(13) 0.6427(15) 0.2984(7) 0.160(7) Uani 1 1 d . U . . .
H305 H 0.1913 0.6513 0.2988 0.192 Uiso 1 1 calc R U . . .
C306 C 0.0456(14) 0.6155(15) 0.2549(7) 0.170(7) Uani 1 1 d . U . . .
H306 H 0.0621 0.6052 0.2233 0.204 Uiso 1 1 calc R U . . .
C307 C 0.0034(11) 0.6848(13) 0.2723(7) 0.151(6) Uani 1 1 d . U . . .
H307 H -0.0099 0.7237 0.2539 0.181 Uiso 1 1 calc R U . . .
C308 C 0.0778(12) 0.7070(14) 0.3174(7) 0.147(6) Uani 1 1 d . U . . .
C309 C -0.071(2) 0.469(2) 0.2576(8) 0.195(11) Uani 1 1 d . U . . .
O310 O -0.1654(10) 0.4541(11) 0.2406(4) 0.173(6) Uani 1 1 d . U . . .
O311 O -0.047(2) 0.4158(14) 0.2523(10) 0.287(13) Uani 1 1 d . U . . .
C312 C -0.2105(18) 0.3616(18) 0.2165(9) 0.283(19) Uani 1 1 d . U . . .
H31A H -0.2776 0.3493 0.2041 0.425 Uiso 1 1 calc R U . . .
H31B H -0.1725 0.3532 0.1919 0.425 Uiso 1 1 calc R U . . .
H31C H -0.2087 0.3261 0.2388 0.425 Uiso 1 1 calc R U . . .
C313 C 0.1417(14) 0.7893(18) 0.3381(10) 0.181(9) Uani 1 1 d . U . . .
O314 O 0.0962(9) 0.8228(10) 0.3689(6) 0.182(7) Uani 1 1 d . U . . .
O315 O 0.2194(8) 0.8268(12) 0.3284(6) 0.244(10) Uani 1 1 d . U . . .
C316 C 0.1504(15) 0.9064(13) 0.3908(9) 0.232(14) Uani 1 1 d . U . . .
H31D H 0.1111 0.9238 0.4119 0.348 Uiso 1 1 calc R U . . .
H31E H 0.2107 0.9089 0.4074 0.348 Uiso 1 1 calc R U . . .
H31F H 0.1653 0.9419 0.3676 0.348 Uiso 1 1 calc R U . . .
C401 C -0.065(3) 0.2615(18) 0.1161(10) 0.107(11) Uani 0.404(7) 1 d D U P G 2
C402 C 0.010(3) 0.297(2) 0.1633(10) 0.125(12) Uani 0.404(7) 1 d D U P G 2
H402 H -0.0064 0.2832 0.1941 0.151 Uiso 0.404(7) 1 calc R U P G 2
C403 C 0.045(3) 0.3855(19) 0.1500(9) 0.128(12) Uani 0.404(7) 1 d D U P G 2
H403 H 0.0459 0.4328 0.1717 0.153 Uiso 0.404(7) 1 calc R U P G 2
C404 C -0.035(2) 0.3500(16) 0.1050(10) 0.108(11) Uani 0.404(7) 1 d D U P G 2
H404 H -0.0795 0.3760 0.0937 0.129 Uiso 0.404(7) 1 calc R U P G 2
C405 C 0.060(3) 0.3443(19) 0.0813(9) 0.115(12) Uani 0.404(7) 1 d D U P G 2
H405 H 0.0728 0.3601 0.0507 0.138 Uiso 0.404(7) 1 calc R U P G 2
C406 C 0.027(3) 0.2573(17) 0.0882(12) 0.114(10) Uani 0.404(7) 1 d D U P G 2
H406 H 0.0248 0.2114 0.0651 0.136 Uiso 0.404(7) 1 calc R U P G 2
C407 C 0.105(3) 0.293(2) 0.1401(12) 0.121(11) Uani 0.404(7) 1 d D U P G 2
H407 H 0.1475 0.2647 0.1517 0.145 Uiso 0.404(7) 1 calc R U P G 2
C408 C 0.146(3) 0.384(2) 0.1264(10) 0.105(10) Uani 0.404(7) 1 d D U P G 2
C409 C -0.163(3) 0.200(2) 0.1142(12) 0.121(12) Uani 0.404(7) 1 d D U P G 2
O410 O -0.202(2) 0.1970(17) 0.0716(10) 0.136(11) Uani 0.404(7) 1 d D U P G 2
O411 O -0.188(2) 0.161(2) 0.1378(11) 0.20(2) Uani 0.404(7) 1 d D U P G 2
C412 C -0.295(2) 0.1252(19) 0.0609(11) 0.097(10) Uani 0.404(7) 1 d D U P G 2
H41A H -0.3232 0.1228 0.0300 0.145 Uiso 0.404(7) 1 calc R U P G 2
H41B H -0.2815 0.0759 0.0633 0.145 Uiso 0.404(7) 1 calc R U P G 2
H41C H -0.3405 0.1303 0.0824 0.145 Uiso 0.404(7) 1 calc R U P G 2
C413 C 0.238(3) 0.426(2) 0.1235(15) 0.105(12) Uani 0.404(7) 1 d D U P G 2
O414 O 0.2466(17) 0.5038(17) 0.1193(9) 0.138(11) Uani 0.404(7) 1 d D U P G 2
O415 O 0.309(2) 0.402(2) 0.1291(13) 0.185(16) Uani 0.404(7) 1 d D U P G 2
C416 C 0.347(2) 0.563(3) 0.1183(13) 0.156(19) Uani 0.404(7) 1 d D U P G 2
H41D H 0.3444 0.6157 0.1153 0.234 Uiso 0.404(7) 1 calc R U P G 2
H41E H 0.3867 0.5662 0.1465 0.234 Uiso 0.404(7) 1 calc R U P G 2
H41F H 0.3758 0.5443 0.0925 0.234 Uiso 0.404(7) 1 calc R U P G 2
C501 C 0.394(3) 0.518(3) 0.2903(17) 0.180(10) Uani 0.596(7) 1 d . U P G 1
C502 C 0.438(2) 0.599(2) 0.3215(12) 0.153(10) Uani 0.596(7) 1 d . U P G 1
H502 H 0.5065 0.6371 0.3247 0.183 Uiso 0.596(7) 1 calc R U P G 1
C503 C 0.379(3) 0.547(2) 0.3615(13) 0.179(11) Uani 0.596(7) 1 d D U P G 1
H503 H 0.4093 0.5499 0.3927 0.215 Uiso 0.596(7) 1 calc R U P G 1
C504 C 0.348(3) 0.472(2) 0.3241(14) 0.177(10) Uani 0.596(7) 1 d D U P G 1
H504 H 0.3490 0.4176 0.3286 0.213 Uiso 0.596(7) 1 calc R U P G 1
C505 C 0.255(3) 0.490(3) 0.3085(15) 0.181(11) Uani 0.596(7) 1 d . U P G 1
H505 H 0.1868 0.4503 0.3039 0.218 Uiso 0.596(7) 1 calc R U P G 1
C506 C 0.304(2) 0.540(2) 0.2743(13) 0.150(10) Uani 0.596(7) 1 d . U P G 1
H506 H 0.2779 0.5376 0.2423 0.180 Uiso 0.596(7) 1 calc R U P G 1
C507 C 0.348(2) 0.616(2) 0.3096(13) 0.153(9) Uani 0.596(7) 1 d . U P G 1
H507 H 0.3494 0.6704 0.3040 0.183 Uiso 0.596(7) 1 calc R U P G 1
C508 C 0.301(3) 0.574(3) 0.3515(14) 0.164(10) Uani 0.596(7) 1 d . U P G 1
C509 C 0.436(3) 0.477(2) 0.2671(16) 0.226(12) Uani 0.596(7) 1 d D U P G 1
O510 O 0.5498(15) 0.5236(13) 0.2633(9) 0.193(10) Uani 0.596(7) 1 d D U P G 1
O511 O 0.4162(16) 0.4338(15) 0.2221(10) 0.225(12) Uani 0.596(7) 1 d D U P G 1
C512 C 0.615(2) 0.498(2) 0.2371(14) 0.218(18) Uani 0.596(7) 1 d D U P G 1
H51A H 0.6791 0.5400 0.2422 0.327 Uiso 0.596(7) 1 calc R U P G 1
H51B H 0.6185 0.4483 0.2463 0.327 Uiso 0.596(7) 1 calc R U P G 1
H51C H 0.5908 0.4881 0.2048 0.327 Uiso 0.596(7) 1 calc R U P G 1
C513 C 0.284(4) 0.588(3) 0.3982(18) 0.240(16) Uani 0.596(7) 1 d D U P G 1
O514 O 0.2790(19) 0.676(2) 0.3921(7) 0.202(11) Uani 0.596(7) 1 d D U P G 1
O515 O 0.180(3) 0.562(3) 0.3932(19) 0.45(5) Uani 0.596(7) 1 d D U P G 1
C516 C 0.233(3) 0.711(3) 0.4255(10) 0.247(19) Uani 0.596(7) 1 d D U P G 1
H51D H 0.2344 0.7635 0.4184 0.370 Uiso 0.596(7) 1 calc R U P G 1
H51E H 0.1661 0.6753 0.4253 0.370 Uiso 0.596(7) 1 calc R U P G 1
H51F H 0.2680 0.7184 0.4555 0.370 Uiso 0.596(7) 1 calc R U P G 1
C601 C -0.0583(17) 0.0313(11) -0.0243(6) 0.140(5) Uani 1 1 d . U . . .
C602 C 0.014(2) -0.0174(12) -0.0437(6) 0.185(9) Uani 1 1 d . U . . .
H602 H 0.0214 -0.0333 -0.0762 0.223 Uiso 1 1 calc R U . . .
C603 C -0.043(3) -0.0775(14) -0.0090(9) 0.220(11) Uani 1 1 d . U . . .
H603 H -0.0730 -0.1373 -0.0172 0.264 Uiso 1 1 calc R U . . .
C604 C -0.094(2) -0.0301(18) 0.0071(10) 0.202(10) Uani 1 1 d . U . . .
H604 H -0.1635 -0.0527 0.0128 0.243 Uiso 1 1 calc R U . . .
C65A C -0.110(3) 0.0554(14) -0.0593(6) 0.139(7) Uani 0.706(17) 1 d D U P H 1
O66A O -0.166(2) 0.0886(14) -0.0371(6) 0.166(7) Uani 0.706(17) 1 d D U P H 1
O67A O -0.1037(19) 0.0500(10) -0.0992(4) 0.167(8) Uani 0.706(17) 1 d D U P H 1
C68A C -0.237(3) 0.107(2) -0.0657(10) 0.200(13) Uani 0.706(17) 1 d D U P H 1
H61A H -0.2741 0.1308 -0.0465 0.300 Uiso 0.706(17) 1 calc R U P H 1
H61B H -0.2032 0.1450 -0.0855 0.300 Uiso 0.706(17) 1 calc R U P H 1
H61C H -0.2807 0.0573 -0.0842 0.300 Uiso 0.706(17) 1 calc R U P H 1
C65B C -0.121(6) 0.087(4) -0.0330(17) 0.131(9) Uani 0.294(17) 1 d D U P H 2
O66B O -0.155(3) 0.0608(19) -0.0775(12) 0.106(11) Uani 0.294(17) 1 d D U P H 2
O67B O -0.128(3) 0.1467(18) -0.0118(11) 0.125(12) Uani 0.294(17) 1 d D U P H 2
C68B C -0.222(4) 0.098(4) -0.0930(13) 0.123(19) Uani 0.294(17) 1 d D U P H 2
H68A H -0.2452 0.0777 -0.1251 0.185 Uiso 0.294(17) 1 calc R U P H 2
H68B H -0.2778 0.0847 -0.0752 0.185 Uiso 0.294(17) 1 calc R U P H 2
H68C H -0.1898 0.1565 -0.0891 0.185 Uiso 0.294(17) 1 calc R U P H 2
C701 C 0.001(3) 0.2896(17) 0.1245(8) 0.147(8) Uani 0.596(7) 1 d D U P G 1
C702 C 0.064(2) 0.352(2) 0.1698(8) 0.156(9) Uani 0.596(7) 1 d D U P G 1
H702 H 0.0414 0.3551 0.2005 0.187 Uiso 0.596(7) 1 calc R U P G 1
C703 C 0.098(2) 0.4262(18) 0.1413(8) 0.140(9) Uani 0.596(7) 1 d D U P G 1
H703 H 0.0880 0.4778 0.1515 0.168 Uiso 0.596(7) 1 calc R U P G 1
C704 C 0.031(3) 0.3635(15) 0.0976(7) 0.138(9) Uani 0.596(7) 1 d D U P G 1
H704 H -0.0129 0.3758 0.0753 0.165 Uiso 0.596(7) 1 calc R U P G 1
C705 C 0.135(2) 0.3558(15) 0.0879(7) 0.133(8) Uani 0.596(7) 1 d D U P G 1
H705 H 0.1545 0.3532 0.0564 0.159 Uiso 0.596(7) 1 calc R U P G 1
C706 C 0.104(3) 0.2817(17) 0.1107(9) 0.151(9) Uani 0.596(7) 1 d D U P G 1
H706 H 0.1128 0.2299 0.0993 0.181 Uiso 0.596(7) 1 calc R U P G 1
C707 C 0.171(3) 0.349(2) 0.1600(10) 0.164(9) Uani 0.596(7) 1 d D U P G 1
H707 H 0.2138 0.3361 0.1823 0.197 Uiso 0.596(7) 1 calc R U P G 1
C708 C 0.209(3) 0.425(2) 0.1307(10) 0.125(9) Uani 0.596(7) 1 d D U P G 1
C709 C -0.096(3) 0.2258(17) 0.1240(9) 0.148(8) Uani 0.596(7) 1 d D U P G 1
O710 O -0.126(2) 0.2028(15) 0.0794(7) 0.176(9) Uani 0.596(7) 1 d D U P G 1
O711 O -0.129(2) 0.1996(16) 0.1517(7) 0.198(11) Uani 0.596(7) 1 d D U P G 1
C712 C -0.221(3) 0.1323(19) 0.0714(13) 0.186(13) Uani 0.596(7) 1 d D U P G 1
H71A H -0.2411 0.1171 0.0388 0.279 Uiso 0.596(7) 1 calc R U P G 1
H71B H -0.2126 0.0867 0.0839 0.279 Uiso 0.596(7) 1 calc R U P G 1
H71C H -0.2705 0.1475 0.0863 0.279 Uiso 0.596(7) 1 calc R U P G 1
C713 C 0.293(3) 0.480(2) 0.1283(11) 0.141(10) Uani 0.596(7) 1 d D U P G 1
O714 O 0.311(2) 0.5436(15) 0.1645(9) 0.203(11) Uani 0.596(7) 1 d D U P G 1
O715 O 0.3684(18) 0.4710(18) 0.1140(8) 0.178(9) Uani 0.596(7) 1 d D U P G 1
C716 C 0.414(3) 0.602(2) 0.1708(17) 0.25(2) Uani 0.596(7) 1 d D U P G 1
H71D H 0.4216 0.6447 0.1963 0.378 Uiso 0.596(7) 1 calc R U P G 1
H71E H 0.4582 0.5742 0.1771 0.378 Uiso 0.596(7) 1 calc R U P G 1
H71F H 0.4286 0.6266 0.1432 0.378 Uiso 0.596(7) 1 calc R U P G 1
C90A C 0.409(3) 1.005(3) 0.539(2) 0.33(3) Uani 0.5 1 d D U P I -1
H90A H 0.3388 0.9730 0.5321 0.395 Uiso 0.5 1 calc R U P I -1
H90B H 0.4428 0.9686 0.5462 0.395 Uiso 0.5 1 calc R U P I -1
C91A C 0.448(4) 1.045(4) 0.4968(16) 0.31(2) Uani 0.5 1 d D U P I -1
H91A H 0.4150 1.0096 0.4680 0.368 Uiso 0.5 1 calc R U P I -1
H91B H 0.4408 1.0977 0.4971 0.368 Uiso 0.5 1 calc R U P I -1
C92A C 0.556(4) 1.053(4) 0.5044(19) 0.34(3) Uani 0.5 1 d D U P I -1
H92A H 0.5672 1.0065 0.4876 0.410 Uiso 0.5 1 calc R U P I -1
H92B H 0.5991 1.1034 0.4954 0.410 Uiso 0.5 1 calc R U P I -1
C93A C 0.569(4) 1.054(4) 0.5562(19) 0.37(3) Uani 0.5 1 d D U P I -1
H93A H 0.6377 1.0657 0.5664 0.438 Uiso 0.5 1 calc R U P I -1
H93B H 0.5306 1.0005 0.5638 0.438 Uiso 0.5 1 calc R U P I -1
C94A C 0.534(5) 1.120(3) 0.581(2) 0.37(3) Uani 0.5 1 d D U P I -1
H94A H 0.5657 1.1387 0.6124 0.441 Uiso 0.5 1 calc R U P I -1
H94B H 0.5463 1.1665 0.5644 0.441 Uiso 0.5 1 calc R U P I -1
C95A C 0.425(5) 1.072(4) 0.5797(18) 0.32(3) Uani 0.5 1 d D U P I -1
H95A H 0.3865 1.1060 0.5744 0.384 Uiso 0.5 1 calc R U P I -1
H95B H 0.4100 1.0494 0.6081 0.384 Uiso 0.5 1 calc R U P I -1
C90B C 0.022(3) 0.935(2) 0.5904(12) 0.130(15) Uani 0.34(2) 1 d D U P J 2
H90C H 0.0135 0.9790 0.6110 0.156 Uiso 0.34(2) 1 calc R U P J 2
H90D H -0.0334 0.8850 0.5914 0.156 Uiso 0.34(2) 1 calc R U P J 2
C91B C 0.116(3) 0.924(3) 0.6061(11) 0.145(16) Uani 0.34(2) 1 d D U P J 2
H91C H 0.1674 0.9779 0.6137 0.174 Uiso 0.34(2) 1 calc R U P J 2
H91D H 0.1073 0.8994 0.6342 0.174 Uiso 0.34(2) 1 calc R U P J 2
C92B C 0.149(3) 0.873(3) 0.5720(12) 0.120(14) Uani 0.34(2) 1 d D U P J 2
H92C H 0.1058 0.8165 0.5702 0.144 Uiso 0.34(2) 1 calc R U P J 2
H92D H 0.2148 0.8772 0.5829 0.144 Uiso 0.34(2) 1 calc R U P J 2
C93B C 0.1494(18) 0.897(2) 0.5234(12) 0.095(12) Uani 0.34(2) 1 d D U P J 2
H93C H 0.1915 0.9538 0.5234 0.114 Uiso 0.34(2) 1 calc R U P J 2
H93D H 0.1700 0.8614 0.5018 0.114 Uiso 0.34(2) 1 calc R U P J 2
C94B C 0.0403(19) 0.884(2) 0.5126(12) 0.104(12) Uani 0.34(2) 1 d D U P J 2
H94C H 0.0248 0.8853 0.4800 0.124 Uiso 0.34(2) 1 calc R U P J 2
H94D H -0.0013 0.8323 0.5205 0.124 Uiso 0.34(2) 1 calc R U P J 2
C95B C 0.025(3) 0.955(2) 0.5420(12) 0.130(15) Uani 0.34(2) 1 d D U P J 2
H95C H 0.0785 1.0062 0.5408 0.156 Uiso 0.34(2) 1 calc R U P J 2
H95D H -0.0367 0.9605 0.5312 0.156 Uiso 0.34(2) 1 calc R U P J 2
C90E C 0.402(6) 0.679(4) 0.417(2) 0.32(3) Uani 0.404(7) 1 d D U P G 2
H90G H 0.4508 0.6778 0.4404 0.380 Uiso 0.404(7) 1 calc R U P G 2
H90H H 0.3385 0.6385 0.4206 0.380 Uiso 0.404(7) 1 calc R U P G 2
C91E C 0.431(6) 0.664(3) 0.369(3) 0.31(3) Uani 0.404(7) 1 d D U P G 2
H91G H 0.3749 0.6275 0.3480 0.368 Uiso 0.404(7) 1 calc R U P G 2
H91H H 0.4829 0.6416 0.3696 0.368 Uiso 0.404(7) 1 calc R U P G 2
C92E C 0.467(5) 0.751(4) 0.3555(16) 0.29(3) Uani 0.404(7) 1 d D U P G 2
H92G H 0.4921 0.7493 0.3255 0.354 Uiso 0.404(7) 1 calc R U P G 2
H92H H 0.4136 0.7714 0.3537 0.354 Uiso 0.404(7) 1 calc R U P G 2
C93E C 0.548(3) 0.805(3) 0.392(2) 0.25(2) Uani 0.404(7) 1 d D U P G 2
H93G H 0.5903 0.7756 0.4012 0.298 Uiso 0.404(7) 1 calc R U P G 2
H93H H 0.5881 0.8535 0.3802 0.298 Uiso 0.404(7) 1 calc R U P G 2
C94E C 0.500(4) 0.828(3) 0.4321(19) 0.24(2) Uani 0.404(7) 1 d D U P G 2
H94G H 0.5007 0.8834 0.4334 0.287 Uiso 0.404(7) 1 calc R U P G 2
H94H H 0.5311 0.8221 0.4611 0.287 Uiso 0.404(7) 1 calc R U P G 2
C95E C 0.395(4) 0.765(4) 0.421(2) 0.32(3) Uani 0.404(7) 1 d D U P G 2
H95G H 0.3638 0.7725 0.3928 0.387 Uiso 0.404(7) 1 calc R U P G 2
H95H H 0.3554 0.7722 0.4461 0.387 Uiso 0.404(7) 1 calc R U P G 2
C90D C 0.074(4) 0.927(4) 0.5161(12) 0.33(2) Uani 0.66(2) 1 d D U P J 1
H90K H 0.0155 0.8991 0.4943 0.399 Uiso 0.66(2) 1 calc R U P J 1
H90L H 0.1229 0.9653 0.5005 0.399 Uiso 0.66(2) 1 calc R U P J 1
C91D C 0.049(4) 0.974(3) 0.5579(16) 0.29(2) Uani 0.66(2) 1 d D U P J 1
H91K H 0.0615 1.0304 0.5542 0.351 Uiso 0.66(2) 1 calc R U P J 1
H91L H -0.0202 0.9480 0.5627 0.351 Uiso 0.66(2) 1 calc R U P J 1
C92D C 0.114(4) 0.968(3) 0.5971(11) 0.29(2) Uani 0.66(2) 1 d D U P J 1
H92K H 0.0897 0.9128 0.6053 0.353 Uiso 0.66(2) 1 calc R U P J 1
H92L H 0.1147 1.0062 0.6238 0.353 Uiso 0.66(2) 1 calc R U P J 1
C93D C 0.218(3) 0.986(3) 0.5845(16) 0.32(2) Uani 0.66(2) 1 d D U P J 1
H93K H 0.2373 1.0352 0.5696 0.387 Uiso 0.66(2) 1 calc R U P J 1
H93L H 0.2628 0.9965 0.6122 0.387 Uiso 0.66(2) 1 calc R U P J 1
C94D C 0.221(3) 0.915(3) 0.5525(18) 0.34(2) Uani 0.66(2) 1 d D U P J 1
H94K H 0.2497 0.8820 0.5689 0.404 Uiso 0.66(2) 1 calc R U P J 1
H94L H 0.2605 0.9334 0.5275 0.404 Uiso 0.66(2) 1 calc R U P J 1
C95D C 0.114(4) 0.866(2) 0.5339(19) 0.36(2) Uani 0.66(2) 1 d D U P J 1
H95K H 0.1102 0.8228 0.5091 0.435 Uiso 0.66(2) 1 calc R U P J 1
H95L H 0.0773 0.8415 0.5582 0.435 Uiso 0.66(2) 1 calc R U P J 1
C90C C 0.526(7) 0.506(6) 0.285(2) 0.41(4) Uani 0.404(7) 1 d D U P G 2
H90E H 0.5703 0.5530 0.3065 0.494 Uiso 0.404(7) 1 calc R U P G 2
H90F H 0.4826 0.4688 0.3034 0.494 Uiso 0.404(7) 1 calc R U P G 2
C91C C 0.586(7) 0.463(4) 0.260(3) 0.39(4) Uani 0.404(7) 1 d D U P G 2
H91E H 0.5416 0.4138 0.2400 0.471 Uiso 0.404(7) 1 calc R U P G 2
H91F H 0.6251 0.4461 0.2817 0.471 Uiso 0.404(7) 1 calc R U P G 2
C92C C 0.653(5) 0.519(6) 0.230(3) 0.37(3) Uani 0.404(7) 1 d D U P G 2
H92E H 0.7017 0.5651 0.2503 0.438 Uiso 0.404(7) 1 calc R U P G 2
H92F H 0.6883 0.4889 0.2130 0.438 Uiso 0.404(7) 1 calc R U P G 2
C93C C 0.594(7) 0.548(5) 0.198(2) 0.35(3) Uani 0.404(7) 1 d D U P G 2
H93E H 0.5494 0.5022 0.1763 0.420 Uiso 0.404(7) 1 calc R U P G 2
H93F H 0.6384 0.5857 0.1799 0.420 Uiso 0.404(7) 1 calc R U P G 2
C94C C 0.536(7) 0.592(4) 0.224(3) 0.37(3) Uani 0.404(7) 1 d D U P G 2
H94E H 0.5809 0.6393 0.2453 0.439 Uiso 0.404(7) 1 calc R U P G 2
H94F H 0.4992 0.6122 0.2028 0.439 Uiso 0.404(7) 1 calc R U P G 2
C95C C 0.466(5) 0.534(6) 0.251(3) 0.39(4) Uani 0.404(7) 1 d D U P G 2
H95E H 0.4219 0.4865 0.2301 0.471 Uiso 0.404(7) 1 calc R U P G 2
H95F H 0.4272 0.5605 0.2674 0.471 Uiso 0.404(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(3) . 1_566
N101 Zn1 I11A 111.0(3) . .
N251 Zn1 I11A 106.2(3) 1_566 .
N101 Zn1 I12B 106.5(3) . .
N251 Zn1 I12B 108.2(3) 1_566 .
N101 Zn1 I12A 105.3(3) . .
N251 Zn1 I12A 104.4(3) 1_566 .
I11A Zn1 I12A 128.60(19) . .
N101 Zn1 I11B 106.4(3) . .
N251 Zn1 I11B 106.3(2) 1_566 .
I12B Zn1 I11B 128.33(17) . .
N111 Zn2 N141 100.5(3) . .
N111 Zn2 I21B 108.6(3) . .
N141 Zn2 I21B 108.0(3) . .
N111 Zn2 I22B 105.4(2) . .
N141 Zn2 I22B 106.3(3) . .
I21B Zn2 I22B 125.28(17) . .
N111 Zn2 I22A 106.8(2) . .
N141 Zn2 I22A 105.0(3) . .
N111 Zn2 I21A 106.0(3) . .
N141 Zn2 I21A 108.5(3) . .
I22A Zn2 I21A 127.01(13) . .
N201 Zn4 N151 97.0(3) . .
N201 Zn4 I42B 110.6(4) . .
N151 Zn4 I42B 107.5(3) . .
N201 Zn4 I41A 104.0(2) . .
N151 Zn4 I41A 109.6(2) . .
N201 Zn4 I42A 106.8(2) . .
N151 Zn4 I42A 107.2(2) . .
I41A Zn4 I42A 127.75(10) . .
N201 Zn4 I41B 99.7(5) . .
N151 Zn4 I41B 105.6(4) . .
I42B Zn4 I41B 131.3(4) . .
N241 Zn6 N221 102.9(3) . .
N241 Zn6 I61B 111.9(4) . .
N221 Zn6 I61B 108.5(3) . .
N241 Zn6 I62A 105.2(3) . .
N221 Zn6 I62A 109.0(3) . .
N241 Zn6 I61A 106.5(3) . .
N221 Zn6 I61A 105.0(2) . .
I62A Zn6 I61A 126.11(19) . .
N241 Zn6 I62B 103.2(3) . .
N221 Zn6 I62B 107.0(3) . .
I61B Zn6 I62B 121.7(4) . .
C106 N101 C102 118.4(7) . .
C106 N101 Zn1 123.1(5) . .
C102 N101 Zn1 118.5(6) . .
N101 C102 C103 122.2(9) . .
N101 C102 H102 118.9 . .
C103 C102 H102 118.9 . .
C102 C103 C104 119.4(8) . .
C102 C103 H103 120.3 . .
C104 C103 H103 120.3 . .
C105 C104 C103 118.3(7) . .
C105 C104 C131 122.5(8) . .
C103 C104 C131 119.2(7) . .
C104 C105 C106 118.7(8) . .
C104 C105 H105 120.7 . .
C106 C105 H105 120.7 . .
N101 C106 C105 122.9(8) . .
N101 C106 H106 118.5 . .
C105 C106 H106 118.5 . .
C116 N111 C112 118.5(7) . .
C116 N111 Zn2 119.3(6) . .
C112 N111 Zn2 122.1(6) . .
N111 C112 C113 121.5(8) . .
N111 C112 H112 119.2 . .
C113 C112 H112 119.2 . .
C114 C113 C112 120.1(8) . .
C114 C113 H113 120.0 . .
C112 C113 H113 120.0 . .
C113 C114 C115 117.9(8) . .
C113 C114 C133 121.1(7) . .
C115 C114 C133 120.8(7) . .
C116 C115 C114 120.1(8) . .
C116 C115 H115 119.9 . .
C114 C115 H115 119.9 . .
N111 C116 C115 121.7(8) . .
N111 C116 H116 119.1 . .
C115 C116 H116 119.1 . .
C126 N121 C122 117.8(8) . .
C126 N121 Zn3B 115.4(9) . .
C122 N121 Zn3B 126.3(9) . .
C126 N121 Zn3A 125.3(6) . .
C122 N121 Zn3A 116.3(7) . .
N121 C122 C123 121.8(10) . .
N121 C122 H122 119.1 . .
C123 C122 H122 119.1 . .
C124 C123 C122 120.6(9) . .
C124 C123 H123 119.7 . .
C122 C123 H123 119.7 . .
C123 C124 C125 118.4(8) . .
C123 C124 C135 120.1(7) . .
C125 C124 C135 121.4(8) . .
C124 C125 C126 117.2(9) . .
C124 C125 H125 121.4 . .
C126 C125 H125 121.4 . .
N121 C126 C125 124.1(8) . .
N121 C126 H126 117.9 . .
C125 C126 H126 117.9 . .
N132 C131 N136 125.5(6) . .
N132 C131 C104 118.0(6) . .
N136 C131 C104 116.2(7) . .
C131 N132 C133 114.7(6) . .
N134 C133 N132 124.1(7) . .
N134 C133 C114 119.6(6) . .
N132 C133 C114 116.3(6) . .
C135 N134 C133 115.4(6) . .
N134 C135 N136 125.1(7) . .
N134 C135 C124 120.3(7) . .
N136 C135 C124 114.6(7) . .
C131 N136 C135 114.2(7) . .
C142 N141 C146 119.0(8) . .
C142 N141 Zn2 124.8(7) . .
C146 N141 Zn2 116.2(6) . .
N141 C142 C143 121.4(9) . .
N141 C142 H142 119.3 . .
C143 C142 H142 119.3 . .
C144 C143 C142 119.2(9) . .
C144 C143 H143 120.4 . .
C142 C143 H143 120.4 . .
C143 C144 C145 120.2(8) . .
C143 C144 C171 121.3(8) . .
C145 C144 C171 118.3(9) . .
C144 C145 C146 116.6(10) . .
C144 C145 H145 121.7 . .
C146 C145 H145 121.7 . .
N141 C146 C145 123.4(10) . .
N141 C146 H146 118.3 . .
C145 C146 H146 118.3 . .
C156 N151 C152 118.8(7) . .
C156 N151 Zn4 117.0(6) . .
C152 N151 Zn4 123.6(6) . .
N151 C152 C153 121.6(8) . .
N151 C152 H152 119.2 . .
C153 C152 H152 119.2 . .
C154 C153 C152 119.4(8) . .
C154 C153 H153 120.3 . .
C152 C153 H153 120.3 . .
C153 C154 C155 119.0(8) . .
C153 C154 C173 122.9(7) . .
C155 C154 C173 118.2(8) . .
C154 C155 C156 118.9(9) . .
C154 C155 H155 120.6 . .
C156 C155 H155 120.6 . .
N151 C156 C155 122.3(9) . .
N151 C156 H156 118.8 . .
C155 C156 H156 118.8 . .
C162 N161 C166 119.0(9) . .
C162 N161 Zn3B 124.8(8) . 1_545
C166 N161 Zn3B 116.1(9) . 1_545
C162 N161 Zn3A 117.0(7) . 1_545
C166 N161 Zn3A 123.9(7) . 1_545
N161 C162 C163 123.0(9) . .
N161 C162 H162 118.5 . .
C163 C162 H162 118.5 . .
C162 C163 C164 116.9(9) . .
C162 C163 H163 121.5 . .
C164 C163 H163 121.5 . .
C165 C164 C163 119.1(9) . .
C165 C164 C175 121.4(8) . .
C163 C164 C175 119.5(8) . .
C164 C165 C166 120.1(9) . .
C164 C165 H165 120.0 . .
C166 C165 H165 120.0 . .
N161 C166 C165 121.8(10) . .
N161 C166 H166 119.1 . .
C165 C166 H166 119.1 . .
N176 C171 N172 126.6(7) . .
N176 C171 C144 115.1(7) . .
N172 C171 C144 118.1(8) . .
C171 N172 C173 113.1(7) . .
N174 C173 N172 125.7(7) . .
N174 C173 C154 116.5(7) . .
N172 C173 C154 117.7(8) . .
C173 N174 C175 115.3(7) . .
N174 C175 N176 125.1(9) . .
N174 C175 C164 116.8(7) . .
N176 C175 C164 118.0(8) . .
C171 N176 C175 114.1(7) . .
C202 N201 C206 118.9(9) . .
C202 N201 Zn4 122.2(6) . .
C206 N201 Zn4 118.4(6) . .
N201 C202 C203 122.0(8) . .
N201 C202 H202 119.0 . .
C203 C202 H202 119.0 . .
C204 C203 C202 119.2(8) . .
C204 C203 H203 120.4 . .
C202 C203 H203 120.4 . .
C203 C204 C205 117.4(8) . .
C203 C204 C231 121.3(8) . .
C205 C204 C231 121.3(8) . .
C206 C205 C204 121.2(8) . .
C206 C205 H205 119.4 . .
C204 C205 H205 119.4 . .
N201 C206 C205 121.3(9) . .
N201 C206 H206 119.4 . .
C205 C206 H206 119.4 . .
C216 N211 C212 117.8(9) . .
C216 N211 Zn5C 112.5(10) . .
C212 N211 Zn5C 128.5(10) . .
C216 N211 Zn5B 118.8(9) . .
C212 N211 Zn5B 122.8(11) . .
C216 N211 Zn5A 125.9(8) . .
C212 N211 Zn5A 113.4(10) . .
N211 C212 C213 122.7(10) . .
N211 C212 H212 118.7 . .
C213 C212 H212 118.7 . .
C212 C213 C214 118.8(9) . .
C212 C213 H213 120.6 . .
C214 C213 H213 120.6 . .
C215 C214 C213 119.0(9) . .
C215 C214 C235 118.7(9) . .
C213 C214 C235 122.3(8) . .
C216 C215 C214 118.7(10) . .
C216 C215 H215 120.7 . .
C214 C215 H215 120.7 . .
N211 C216 C215 123.1(9) . .
N211 C216 H216 118.5 . .
C215 C216 H216 118.5 . .
C226 N221 C222 118.7(7) . .
C226 N221 Zn6 119.2(6) . .
C222 N221 Zn6 122.0(6) . .
N221 C222 C223 122.5(9) . .
N221 C222 H222 118.8 . .
C223 C222 H222 118.8 . .
C222 C223 C224 119.5(9) . .
C222 C223 H223 120.2 . .
C224 C223 H223 120.2 . .
C223 C224 C225 119.0(8) . .
C223 C224 C233 122.1(8) . .
C225 C224 C233 118.8(8) . .
C226 C225 C224 117.2(9) . .
C226 C225 H225 121.4 . .
C224 C225 H225 121.4 . .
N221 C226 C225 123.0(8) . .
N221 C226 H226 118.5 . .
C225 C226 H226 118.5 . .
N236 C231 N232 126.0(8) . .
N236 C231 C204 118.3(7) . .
N232 C231 C204 115.7(7) . .
C233 N232 C231 113.6(7) . .
N232 C233 N234 127.8(7) . .
N232 C233 C224 115.3(7) . .
N234 C233 C224 117.0(7) . .
C233 N234 C235 110.9(7) . .
N236 C235 N234 128.0(8) . .
N236 C235 C214 116.6(8) . .
N234 C235 C214 115.5(8) . .
C231 N236 C235 113.2(7) . .
C246 N241 C242 118.8(10) . .
C246 N241 Zn6 122.1(6) . .
C242 N241 Zn6 119.0(8) . .
N241 C242 C243 121.9(11) . .
N241 C242 H242 119.1 . .
C243 C242 H242 119.1 . .
C242 C243 C244 118.9(10) . .
C242 C243 H243 120.6 . .
C244 C243 H243 120.6 . .
C245 C244 C243 118.8(10) . .
C245 C244 C271 120.8(9) . .
C243 C244 C271 120.4(8) . .
C244 C245 C246 119.3(10) . .
C244 C245 H245 120.4 . .
C246 C245 H245 120.4 . .
N241 C246 C245 122.2(9) . .
N241 C246 H246 118.9 . .
C245 C246 H246 118.9 . .
C256 N251 C252 117.0(7) . .
C256 N251 Zn1 118.8(6) . 1_544
C252 N251 Zn1 123.4(6) . 1_544
N251 C252 C253 123.4(9) . .
N251 C252 H252 118.3 . .
C253 C252 H252 118.3 . .
C252 C253 C254 119.5(8) . .
C252 C253 H253 120.2 . .
C254 C253 H253 120.2 . .
C253 C254 C255 118.3(7) . .
C253 C254 C273 122.1(8) . .
C255 C254 C273 119.7(8) . .
C256 C255 C254 117.6(8) . .
C256 C255 H255 121.2 . .
C254 C255 H255 121.2 . .
N251 C256 C255 124.2(8) . .
N251 C256 H256 117.9 . .
C255 C256 H256 117.9 . .
C266 N261 C262 118.3(12) . .
C266 N261 Zn5C 144.2(14) . 1_665
C262 N261 Zn5C 97.5(13) . 1_665
C266 N261 Zn5B 125.7(15) . 1_665
C262 N261 Zn5B 116.0(14) . 1_665
C266 N261 Zn5A 114.1(14) . 1_665
C262 N261 Zn5A 127.2(14) . 1_665
N261 C262 C263 122.4(14) . .
N261 C262 Zn5C 52.0(10) . 1_665
C263 C262 Zn5C 174.4(16) . 1_665
N261 C262 H262 118.8 . .
C263 C262 H262 118.8 . .
Zn5C C262 H262 66.8 1_665 .
C264 C263 C262 118.3(16) . .
C264 C263 H263 120.9 . .
C262 C263 H263 120.9 . .
C265 C264 C263 118.9(11) . .
C265 C264 C275 124.2(9) . .
C263 C264 C275 116.5(12) . .
C264 C265 C266 119.4(11) . .
C264 C265 H265 120.3 . .
C266 C265 H265 120.3 . .
N261 C266 C265 122.6(14) . .
N261 C266 H266 118.7 . .
C265 C266 H266 118.7 . .
N272 C271 N276 125.5(8) . .
N272 C271 C244 117.6(8) . .
N276 C271 C244 116.9(7) . .
C273 N272 C271 114.4(7) . .
N272 C273 N274 126.0(7) . .
N272 C273 C254 116.6(8) . .
N274 C273 C254 117.3(8) . .
C273 N274 C275 113.7(8) . .
N276 C275 N274 125.7(8) . .
N276 C275 C264 117.7(8) . .
N274 C275 C264 116.6(9) . .
C275 N276 C271 114.7(7) . .
N161 Zn3A N121 96.3(4) 1_565 .
N161 Zn3A I32A 104.6(3) 1_565 .
N121 Zn3A I32A 111.1(3) . .
N161 Zn3A I31A 107.3(3) 1_565 .
N121 Zn3A I31A 108.4(3) . .
I32A Zn3A I31A 125.0(2) . .
N261 Zn5A N211 93.0(11) 1_445 .
N261 Zn5A I51A 103.4(10) 1_445 .
N211 Zn5A I51A 100.7(11) . .
N261 Zn5A I52A 113.4(11) 1_445 .
N211 Zn5A I52A 112.7(9) . .
I51A Zn5A I52A 127.7(10) . .
N121 Zn3B N161 99.0(7) . 1_565
N121 Zn3B I31B 101.4(7) . .
N161 Zn3B I31B 106.2(6) 1_565 .
N121 Zn3B I32B 114.2(7) . .
N161 Zn3B I32B 112.6(7) 1_565 .
I31B Zn3B I32B 120.8(6) . .
N211 Zn5B N261 95.6(10) . 1_445
N211 Zn5B I52B 108.5(11) . .
N261 Zn5B I52B 109.6(12) 1_445 .
N211 Zn5B I51B 101.7(12) . .
N261 Zn5B I51B 105.2(11) 1_445 .
I52B Zn5B I51B 130.6(9) . .
N211 Zn5C N261 101.8(10) . 1_445
N211 Zn5C I52C 99.8(10) . .
N261 Zn5C I52C 101.1(10) 1_445 .
N211 Zn5C C262 98.1(9) . 1_445
N261 Zn5C C262 30.5(6) 1_445 1_445
I52C Zn5C C262 131.1(11) . 1_445
N211 Zn5C I51C 112.4(10) . .
N261 Zn5C I51C 114.8(10) 1_445 .
I52C Zn5C I51C 123.8(8) . .
C262 Zn5C I51C 89.3(7) 1_445 .
C309 C301 C306 120.6(19) . .
C309 C301 C302 137(2) . .
C306 C301 C302 88.2(15) . .
C309 C301 C304 122(2) . .
C306 C301 C304 87.7(14) . .
C302 C301 C304 87.7(15) . .
C307 C302 C301 92.0(13) . .
C307 C302 C303 91.5(13) . .
C301 C302 C303 90.5(12) . .
C307 C302 H302 124.3 . .
C301 C302 H302 124.3 . .
C303 C302 H302 124.3 . .
C304 C303 C308 87.0(13) . .
C304 C303 C302 90.6(15) . .
C308 C303 C302 87.7(12) . .
C304 C303 H303 126.3 . .
C308 C303 H303 126.3 . .
C302 C303 H303 126.3 . .
C303 C304 C305 93.1(14) . .
C303 C304 C301 91.0(12) . .
C305 C304 C301 89.0(13) . .
C303 C304 H304 124.5 . .
C305 C304 H304 124.5 . .
C301 C304 H304 124.5 . .
C308 C305 C306 91.2(14) . .
C308 C305 C304 87.1(13) . .
C306 C305 C304 90.5(14) . .
C308 C305 H305 125.5 . .
C306 C305 H305 125.5 . .
C304 C305 H305 125.5 . .
C301 C306 C305 92.7(14) . .
C301 C306 C307 91.7(13) . .
C305 C306 C307 89.9(18) . .
C301 C306 H306 124.3 . .
C305 C306 H306 124.3 . .
C307 C306 H306 124.3 . .
C302 C307 C308 89.1(13) . .
C302 C307 C306 88.1(13) . .
C308 C307 C306 88.1(14) . .
C302 C307 H307 126.3 . .
C308 C307 H307 126.3 . .
C306 C307 H307 126.3 . .
C313 C308 C305 121.0(18) . .
C313 C308 C303 125(2) . .
C305 C308 C303 92.8(15) . .
C313 C308 C307 125.7(18) . .
C305 C308 C307 90.6(18) . .
C303 C308 C307 91.6(13) . .
O311 C309 O310 115(3) . .
O311 C309 C301 138(4) . .
O310 C309 C301 107(3) . .
C309 O310 C312 107(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 121(3) . .
O315 C313 C308 127(3) . .
O314 C313 C308 111.0(17) . .
C313 O314 C316 116.7(18) . .
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 129(3) . .
C409 C401 C402 123(2) . .
C404 C401 C402 88(2) . .
C409 C401 C406 129(3) . .
C404 C401 C406 85(2) . .
C402 C401 C406 90(3) . .
C403 C402 C407 83(2) . .
C403 C402 C401 90.9(16) . .
C407 C402 C401 95(2) . .
C403 C402 H402 125.3 . .
C407 C402 H402 125.3 . .
C401 C402 H402 125.3 . .
C402 C403 C404 88(2) . .
C402 C403 C408 98.5(19) . .
C404 C403 C408 100(2) . .
C402 C403 H403 121.2 . .
C404 C403 H403 121.2 . .
C408 C403 H403 121.2 . .
C401 C404 C403 92.5(19) . .
C401 C404 C405 92.8(19) . .
C403 C404 C405 82(2) . .
C401 C404 H404 125.8 . .
C403 C404 H404 125.8 . .
C405 C404 H404 125.8 . .
C406 C405 C404 87(2) . .
C406 C405 C408 99(2) . .
C404 C405 C408 99.8(18) . .
C406 C405 H405 121.1 . .
C404 C405 H405 121.1 . .
C408 C405 H405 121.1 . .
C405 C406 C401 94.8(19) . .
C405 C406 C407 86(2) . .
C401 C406 C407 89.5(19) . .
C405 C406 H406 125.2 . .
C401 C406 H406 125.2 . .
C407 C406 H406 125.2 . .
C402 C407 C408 99(2) . .
C402 C407 C406 86(2) . .
C408 C407 C406 90.3(18) . .
C402 C407 H407 123.8 . .
C408 C407 H407 123.8 . .
C406 C407 H407 123.8 . .
C413 C408 C407 125(3) . .
C413 C408 C405 125(3) . .
C407 C408 C405 84(2) . .
C413 C408 C403 145(3) . .
C407 C408 C403 79(2) . .
C405 C408 C403 78(2) . .
O411 C409 O410 129(4) . .
O411 C409 C401 127(4) . .
O410 C409 C401 103(2) . .
C409 O410 C412 110(2) . .
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 . .
O415 C413 C408 127(3) . .
O415 C413 O414 125(3) . .
C408 C413 O414 108(3) . .
C413 O414 C416 117(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 . .
C509 C501 C504 108(4) . .
C509 C501 C502 130(4) . .
C504 C501 C502 97(4) . .
C509 C501 C506 128(4) . .
C504 C501 C506 95(3) . .
C502 C501 C506 91(2) . .
C507 C502 C501 89(3) . .
C507 C502 C503 87(2) . .
C501 C502 C503 85(3) . .
C507 C502 H502 127.3 . .
C501 C502 H502 127.3 . .
C503 C502 H502 127.3 . .
C508 C503 C504 98(3) . .
C508 C503 C502 89(2) . .
C504 C503 C502 86(3) . .
C508 C503 H503 124.4 . .
C504 C503 H503 124.4 . .
C502 C503 H503 124.4 . .
C501 C504 C503 93(3) . .
C501 C504 C505 87(3) . .
C503 C504 C505 90(3) . .
C501 C504 H504 125.4 . .
C503 C504 H504 125.4 . .
C505 C504 H504 125.4 . .
C506 C505 C504 93(3) . .
C506 C505 C508 90(3) . .
C504 C505 C508 85(3) . .
C506 C505 H505 125.6 . .
C504 C505 H505 125.6 . .
C508 C505 H505 125.6 . .
C505 C506 C507 93(3) . .
C505 C506 C501 85(3) . .
C507 C506 C501 86(2) . .
C505 C506 H506 126.7 . .
C507 C506 H506 126.7 . .
C501 C506 H506 126.7 . .
C502 C507 C506 94(2) . .
C502 C507 C508 90(3) . .
C506 C507 C508 96(3) . .
C502 C507 H507 123.1 . .
C506 C507 H507 123.1 . .
C508 C507 H507 123.1 . .
C503 C508 C513 94(3) . .
C503 C508 C507 93(3) . .
C513 C508 C507 146(4) . .
C503 C508 C505 87(3) . .
C513 C508 C505 133(4) . .
C507 C508 C505 81(3) . .
C501 C509 O511 134(4) . .
C501 C509 O510 115(3) . .
O511 C509 O510 95(3) . .
C512 O510 C509 129(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 . .
C508 C513 O515 100(5) . .
C508 C513 O514 91(3) . .
O515 C513 O514 84(3) . .
C516 O514 C513 117(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 131(2) . .
C604 C601 C65B 117(4) . .
C65A C601 C603 134(2) . 2
C604 C601 C603 91.6(16) . 2
C65B C601 C603 115(3) . 2
C65A C601 C602 114.6(17) . .
C604 C601 C602 89.3(15) . .
C65B C601 C602 149(3) . .
C603 C601 C602 77.2(16) 2 .
C604 C602 C603 91.9(16) 2 .
C604 C602 C601 91.8(18) 2 .
C603 C602 C601 79.4(16) . .
C604 C602 H602 126.7 2 .
C603 C602 H602 126.7 . .
C601 C602 H602 126.7 . .
C604 C603 C602 95.8(19) . .
C604 C603 C601 98(2) . 2
C602 C603 C601 82.3(16) . 2
C604 C603 H603 123.5 . .
C602 C603 H603 123.5 . .
C601 C603 H603 123.5 2 .
C603 C604 C602 92(3) . 2
C603 C604 C601 95(2) . .
C602 C604 C601 92.2(19) 2 .
C603 C604 H604 122.9 . .
C602 C604 H604 122.9 2 .
C601 C604 H604 122.9 . .
O67A C65A O66A 126(3) . .
O67A C65A C601 129(3) . .
O66A C65A C601 105.0(17) . .
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 134(4) . .
O66B C65B C601 101(3) . .
C65B O66B C68B 112(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 C702 125(2) . .
C704 C701 C702 87.5(19) . .
C709 C701 C706 130(2) . .
C704 C701 C706 83.7(19) . .
C702 C701 C706 87(2) . .
C703 C702 C707 82(2) . .
C703 C702 C701 91.7(15) . .
C707 C702 C701 98(2) . .
C703 C702 H702 124.7 . .
C707 C702 H702 124.7 . .
C701 C702 H702 124.7 . .
C702 C703 C704 87.0(19) . .
C702 C703 C708 99.4(18) . .
C704 C703 C708 100(2) . .
C702 C703 H703 121.1 . .
C704 C703 H703 121.1 . .
C708 C703 H703 121.1 . .
C701 C704 C703 93.8(18) . .
C701 C704 C705 93.9(17) . .
C703 C704 C705 81.5(19) . .
C701 C704 H704 125.3 . .
C703 C704 H704 125.3 . .
C705 C704 H704 125.3 . .
C706 C705 C704 86.7(19) . .
C706 C705 C708 101.0(19) . .
C704 C705 C708 100.3(17) . .
C706 C705 H705 120.7 . .
C704 C705 H705 120.7 . .
C708 C705 H705 120.7 . .
C705 C706 C701 95.5(18) . .
C705 C706 C707 84.1(19) . .
C701 C706 C707 92.0(18) . .
C705 C706 H706 124.7 . .
C701 C706 H706 124.7 . .
C707 C706 H706 124.7 . .
C702 C707 C708 100.4(19) . .
C702 C707 C706 83(2) . .
C708 C707 C706 92.0(18) . .
C702 C707 H707 123.6 . .
C708 C707 H707 123.6 . .
C706 C707 H707 123.6 . .
C713 C708 C707 134(3) . .
C713 C708 C705 128(3) . .
C707 C708 C705 83(2) . .
C713 C708 C703 135(3) . .
C707 C708 C703 78(2) . .
C705 C708 C703 78(2) . .
O711 C709 O710 128(4) . .
O711 C709 C701 129(4) . .
O710 C709 C701 103(2) . .
C709 O710 C712 111(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 . .
O715 C713 C708 129(4) . .
O715 C713 O714 115(3) . .
C708 C713 O714 109(3) . .
C713 O714 C716 114(3) . .
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 . .
C95A C90A C91A 109(3) . .
C95A C90A H90A 109.9 . .
C91A C90A H90A 109.9 . .
C95A C90A H90B 109.9 . .
C91A C90A H90B 109.9 . .
H90A C90A H90B 108.3 . .
C92A C91A C90A 100(2) . .
C92A C91A H91A 111.7 . .
C90A C91A H91A 111.7 . .
C92A C91A H91B 111.7 . .
C90A C91A H91B 111.7 . .
H91A C91A H91B 109.5 . .
C93A C92A C91A 101(2) . .
C93A C92A H92A 111.5 . .
C91A C92A H92A 111.5 . .
C93A C92A H92B 111.5 . .
C91A C92A H92B 111.6 . .
H92A C92A H92B 109.4 . .
C92A C93A C94A 110(3) . .
C92A C93A H93A 109.7 . .
C94A C93A H93A 109.7 . .
C92A C93A H93B 109.7 . .
C94A C93A H93B 109.7 . .
H93A C93A H93B 108.2 . .
C95A C94A C93A 101(2) . .
C95A C94A H94A 111.6 . .
C93A C94A H94A 111.6 . .
C95A C94A H94B 111.6 . .
C93A C94A H94B 111.6 . .
H94A C94A H94B 109.4 . .
C94A C95A C90A 102(2) . .
C94A C95A H95A 111.4 . .
C90A C95A H95A 111.4 . .
C94A C95A H95B 111.5 . .
C90A C95A H95B 111.4 . .
H95A C95A H95B 109.3 . .
C91B C90B C95B 110(2) . .
C91B C90B H90C 109.7 . .
C95B C90B H90C 109.7 . .
C91B C90B H90D 109.7 . .
C95B C90B H90D 109.7 . .
H90C C90B H90D 108.2 . .
C92B C91B C90B 114(2) . .
C92B C91B H91C 108.6 . .
C90B C91B H91C 108.6 . .
C92B C91B H91D 108.6 . .
C90B C91B H91D 108.6 . .
H91C C91B H91D 107.6 . .
C91B C92B C93B 114(2) . .
C91B C92B H92C 108.7 . .
C93B C92B H92C 108.7 . .
C91B C92B H92D 108.7 . .
C93B C92B H92D 108.7 . .
H92C C92B H92D 107.6 . .
C94B C93B C92B 100(2) . .
C94B C93B H93C 111.8 . .
C92B C93B H93C 111.8 . .
C94B C93B H93D 111.8 . .
C92B C93B H93D 111.8 . .
H93C C93B H93D 109.5 . .
C95B C94B C93B 105(2) . .
C95B C94B H94C 110.7 . .
C93B C94B H94C 110.7 . .
C95B C94B H94D 110.7 . .
C93B C94B H94D 110.7 . .
H94C C94B H94D 108.8 . .
C90B C95B C94B 106(2) . .
C90B C95B H95C 110.5 . .
C94B C95B H95C 110.5 . .
C90B C95B H95D 110.5 . .
C94B C95B H95D 110.5 . .
H95C C95B H95D 108.7 . .
C91E C90E C95E 105(2) . .
C91E C90E H90G 110.7 . .
C95E C90E H90G 110.7 . .
C91E C90E H90H 110.7 . .
C95E C90E H90H 110.7 . .
H90G C90E H90H 108.8 . .
C90E C91E C92E 103(2) . .
C90E C91E H91G 111.3 . .
C92E C91E H91G 111.3 . .
C90E C91E H91H 111.3 . .
C92E C91E H91H 111.3 . .
H91G C91E H91H 109.2 . .
C93E C92E C91E 107(3) . .
C93E C92E H92G 110.2 . .
C91E C92E H92G 110.2 . .
C93E C92E H92H 110.2 . .
C91E C92E H92H 110.2 . .
H92G C92E H92H 108.5 . .
C94E C93E C92E 107(2) . .
C94E C93E H93G 110.3 . .
C92E C93E H93G 110.3 . .
C94E C93E H93H 110.3 . .
C92E C93E H93H 110.3 . .
H93G C93E H93H 108.5 . .
C93E C94E C95E 102(2) . .
C93E C94E H94G 111.4 . .
C95E C94E H94G 111.4 . .
C93E C94E H94H 111.4 . .
C95E C94E H94H 111.4 . .
H94G C94E H94H 109.2 . .
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 . .
C95D C90D C91D 107(2) . .
C95D C90D H90K 110.3 . .
C91D C90D H90K 110.3 . .
C95D C90D H90L 110.3 . .
C91D C90D H90L 110.3 . .
H90K C90D H90L 108.6 . .
C92D C91D C90D 104(2) . .
C92D C91D H91K 110.9 . .
C90D C91D H91K 110.9 . .
C92D C91D H91L 110.9 . .
C90D C91D H91L 110.9 . .
H91K C91D H91L 109.0 . .
C91D C92D C93D 111(3) . .
C91D C92D H92K 109.5 . .
C93D C92D H92K 109.5 . .
C91D C92D H92L 109.5 . .
C93D C92D H92L 109.5 . .
H92K C92D H92L 108.1 . .
C94D C93D C92D 109(2) . .
C94D C93D H93K 109.9 . .
C92D C93D H93K 109.9 . .
C94D C93D H93L 109.9 . .
C92D C93D H93L 109.9 . .
H93K C93D H93L 108.3 . .
C93D C94D C95D 105(2) . .
C93D C94D H94K 110.8 . .
C95D C94D H94K 110.8 . .
C93D C94D H94L 110.8 . .
C95D C94D H94L 110.8 . .
H94K C94D H94L 108.9 . .
C90D C95D C94D 106(3) . .
C90D C95D H95K 110.6 . .
C94D C95D H95K 110.6 . .
C90D C95D H95L 110.6 . .
C94D C95D H95L 110.6 . .
H95K C95D H95L 108.7 . .
C91C C90C C95C 110(3) . .
C91C C90C H90E 109.7 . .
C95C C90C H90E 109.7 . .
C91C C90C H90F 109.7 . .
C95C C90C H90F 109.7 . .
H90E C90C H90F 108.2 . .
C90C C91C C92C 111(3) . .
C90C C91C H91E 109.5 . .
C92C C91C H91E 109.5 . .
C90C C91C H91F 109.5 . .
C92C C91C H91F 109.5 . .
H91E C91C H91F 108.0 . .
C93C C92C C91C 110(3) . .
C93C C92C H92E 109.6 . .
C91C C92C H92E 109.6 . .
C93C C92C H92F 109.6 . .
C91C C92C H92F 109.6 . .
H92E C92C H92F 108.1 . .
C92C C93C C94C 110(3) . .
C92C C93C H93E 109.6 . .
C94C C93C H93E 109.6 . .
C92C C93C H93F 109.6 . .
C94C C93C H93F 109.6 . .
H93E C93C H93F 108.1 . .
C95C C94C C93C 109(3) . .
C95C C94C H94E 109.8 . .
C93C C94C H94E 109.8 . .
C95C C94C H94F 109.8 . .
C93C C94C H94F 109.8 . .
H94E C94C H94F 108.3 . .
C94C C95C C90C 109(3) . .
C94C C95C H95E 109.9 . .
C90C C95C H95E 109.9 . .
C94C C95C H95F 109.9 . .
C90C C95C H95F 109.9 . .
H95E C95C H95F 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N101 2.074(6) .
Zn1 N251 2.090(6) 1_566
Zn1 I11A 2.348(9) .
Zn1 I12B 2.425(11) .
Zn1 I12A 2.652(8) .
Zn1 I11B 2.683(11) .
Zn2 N111 2.064(7) .
Zn2 N141 2.076(7) .
Zn2 I21B 2.488(5) .
Zn2 I22B 2.548(4) .
Zn2 I22A 2.548(4) .
Zn2 I21A 2.550(3) .
Zn4 N201 2.068(8) .
Zn4 N151 2.080(7) .
Zn4 I42B 2.383(16) .
Zn4 I41A 2.509(2) .
Zn4 I42A 2.569(4) .
Zn4 I41B 2.593(15) .
Zn6 N241 2.052(9) .
Zn6 N221 2.077(7) .
Zn6 I61B 2.392(12) .
Zn6 I62A 2.459(6) .
Zn6 I61A 2.613(4) .
Zn6 I62B 2.714(15) .
N101 C106 1.318(11) .
N101 C102 1.346(11) .
C102 C103 1.368(12) .
C102 H102 0.9500 .
C103 C104 1.391(13) .
C103 H103 0.9500 .
C104 C105 1.375(11) .
C104 C131 1.477(10) .
C105 C106 1.392(11) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C116 1.343(11) .
N111 C112 1.345(12) .
C112 C113 1.385(12) .
C112 H112 0.9500 .
C113 C114 1.363(11) .
C113 H113 0.9500 .
C114 C115 1.385(11) .
C114 C133 1.474(11) .
C115 C116 1.370(12) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C126 1.279(12) .
N121 C122 1.321(12) .
N121 Zn3B 2.023(15) .
N121 Zn3A 2.085(9) .
C122 C123 1.389(13) .
C122 H122 0.9500 .
C123 C124 1.347(13) .
C123 H123 0.9500 .
C124 C125 1.354(11) .
C124 C135 1.498(10) .
C125 C126 1.431(12) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N132 1.324(10) .
C131 N136 1.337(9) .
N132 C133 1.344(9) .
C133 N134 1.343(9) .
N134 C135 1.319(10) .
C135 N136 1.345(10) .
N141 C142 1.323(11) .
N141 C146 1.333(13) .
C142 C143 1.404(12) .
C142 H142 0.9500 .
C143 C144 1.371(12) .
C143 H143 0.9500 .
C144 C145 1.378(12) .
C144 C171 1.491(11) .
C145 C146 1.407(13) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C156 1.324(11) .
N151 C152 1.345(11) .
C152 C153 1.382(11) .
C152 H152 0.9500 .
C153 C154 1.368(11) .
C153 H153 0.9500 .
C154 C155 1.374(12) .
C154 C173 1.501(11) .
C155 C156 1.387(12) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C162 1.327(13) .
N161 C166 1.332(11) .
N161 Zn3B 2.056(16) 1_545
N161 Zn3A 2.078(10) 1_545
C162 C163 1.385(14) .
C162 H162 0.9500 .
C163 C164 1.407(13) .
C163 H163 0.9500 .
C164 C165 1.356(13) .
C164 C175 1.498(12) .
C165 C166 1.366(13) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N176 1.319(10) .
C171 N172 1.333(10) .
N172 C173 1.350(10) .
C173 N174 1.311(10) .
N174 C175 1.323(10) .
C175 N176 1.341(11) .
N201 C202 1.318(12) .
N201 C206 1.340(12) .
C202 C203 1.411(13) .
C202 H202 0.9500 .
C203 C204 1.367(11) .
C203 H203 0.9500 .
C204 C205 1.376(14) .
C204 C231 1.477(12) .
C205 C206 1.369(15) .
C205 H205 0.9500 .
C206 H206 0.9500 .
N211 C216 1.348(15) .
N211 C212 1.349(13) .
N211 Zn5C 1.99(2) .
N211 Zn5B 2.09(3) .
N211 Zn5A 2.15(3) .
C212 C213 1.382(14) .
C212 H212 0.9500 .
C213 C214 1.394(14) .
C213 H213 0.9500 .
C214 C215 1.385(12) .
C214 C235 1.495(12) .
C215 C216 1.380(15) .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 C226 1.327(12) .
N221 C222 1.332(12) .
C222 C223 1.366(11) .
C222 H222 0.9500 .
C223 C224 1.371(12) .
C223 H223 0.9500 .
C224 C225 1.403(12) .
C224 C233 1.516(10) .
C225 C226 1.390(12) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 N236 1.321(11) .
C231 N232 1.328(10) .
N232 C233 1.318(11) .
C233 N234 1.333(11) .
N234 C235 1.338(11) .
C235 N236 1.324(12) .
N241 C246 1.331(13) .
N241 C242 1.339(12) .
C242 C243 1.368(14) .
C242 H242 0.9500 .
C243 C244 1.390(14) .
C243 H243 0.9500 .
C244 C245 1.361(12) .
C244 C271 1.471(12) .
C245 C246 1.374(13) .
C245 H245 0.9500 .
C246 H246 0.9500 .
N251 C256 1.326(11) .
N251 C252 1.333(11) .
N251 Zn1 2.090(6) 1_544
C252 C253 1.361(11) .
C252 H252 0.9500 .
C253 C254 1.369(11) .
C253 H253 0.9500 .
C254 C255 1.401(12) .
C254 C273 1.492(10) .
C255 C256 1.372(11) .
C255 H255 0.9500 .
C256 H256 0.9500 .
N261 C266 1.298(18) .
N261 C262 1.31(2) .
N261 Zn5C 2.04(2) 1_665
N261 Zn5B 2.13(2) 1_665
N261 Zn5A 2.15(2) 1_665
C262 C263 1.39(2) .
C262 Zn5C 2.56(3) 1_665
C262 H262 0.9500 .
C263 C264 1.360(16) .
C263 H263 0.9500 .
C264 C265 1.334(14) .
C264 C275 1.502(14) .
C265 C266 1.382(14) .
C265 H265 0.9500 .
C266 H266 0.9500 .
C271 N272 1.333(9) .
C271 N276 1.338(11) .
N272 C273 1.333(10) .
C273 N274 1.344(11) .
N274 C275 1.344(10) .
C275 N276 1.330(11) .
Zn3A N161 2.078(10) 1_565
Zn3A I32A 2.509(5) .
Zn3A I31A 2.530(5) .
Zn5A N261 2.15(2) 1_445
Zn5A I51A 2.51(2) .
Zn5A I52A 2.61(3) .
Zn3B N161 2.056(16) 1_565
Zn3B I31B 2.561(15) .
Zn3B I32B 2.582(15) .
Zn5B N261 2.13(2) 1_445
Zn5B I52B 2.48(3) .
Zn5B I51B 2.57(3) .
Zn5C N261 2.04(2) 1_445
Zn5C I52C 2.481(19) .
Zn5C C262 2.56(3) 1_445
Zn5C I51C 2.66(3) .
C301 C309 1.44(3) .
C301 C306 1.57(2) .
C301 C302 1.62(3) .
C301 C304 1.66(3) .
C302 C307 1.57(2) .
C302 C303 1.63(2) .
C302 H302 1.0000 .
C303 C304 1.57(2) .
C303 C308 1.59(2) .
C303 H303 1.0000 .
C304 C305 1.58(2) .
C304 H304 1.0000 .
C305 C308 1.57(3) .
C305 C306 1.57(3) .
C305 H305 1.0000 .
C306 C307 1.62(3) .
C306 H306 1.0000 .
C307 C308 1.61(3) .
C307 H307 1.0000 .
C308 C313 1.48(4) .
C309 O311 1.12(4) .
C309 O310 1.39(3) .
O310 C312 1.61(3) .
C312 H31A 0.9800 .
C312 H31B 0.9800 .
C312 H31C 0.9800 .
C313 O315 1.19(2) .
C313 O314 1.37(3) .
O314 C316 1.48(3) .
C316 H31D 0.9800 .
C316 H31E 0.9800 .
C316 H31F 0.9800 .
C401 C409 1.48(5) .
C401 C404 1.57(3) .
C401 C402 1.65(4) .
C401 C406 1.66(4) .
C402 C403 1.60(4) .
C402 C407 1.63(4) .
C402 H402 1.0000 .
C403 C404 1.64(3) .
C403 C408 1.70(4) .
C403 H403 1.0000 .
C404 C405 1.64(4) .
C404 H404 1.0000 .
C405 C406 1.51(3) .
C405 C408 1.70(4) .
C405 H405 1.0000 .
C406 C407 1.79(4) .
C406 H406 1.0000 .
C407 C408 1.65(4) .
C407 H407 1.0000 .
C408 C413 1.32(5) .
C409 O411 1.05(3) .
C409 O410 1.35(3) .
O410 C412 1.51(3) .
C412 H41A 0.9800 .
C412 H41B 0.9800 .
C412 H41C 0.9800 .
C413 O415 1.27(3) .
C413 O414 1.38(4) .
O414 C416 1.50(3) .
C416 H41D 0.9800 .
C416 H41E 0.9800 .
C416 H41F 0.9800 .
C501 C509 1.28(5) .
C501 C504 1.44(5) .
C501 C502 1.53(5) .
C501 C506 1.58(4) .
C502 C507 1.50(3) .
C502 C503 1.69(5) .
C502 H502 1.0000 .
C503 C508 1.43(4) .
C503 C504 1.564(19) .
C503 H503 1.0000 .
C504 C505 1.58(5) .
C504 H504 1.0000 .
C505 C506 1.50(4) .
C505 C508 1.77(6) .
C505 H505 1.0000 .
C506 C507 1.53(5) .
C506 H506 1.0000 .
C507 C508 1.61(5) .
C507 H507 1.0000 .
C508 C513 1.44(6) .
C509 O511 1.43(4) .
C509 O510 1.63(4) .
O510 C512 1.44(3) .
C512 H51A 0.9800 .
C512 H51B 0.9800 .
C512 H51C 0.9800 .
C513 O515 1.44(4) .
C513 O514 1.65(4) .
O514 C516 1.44(3) .
C516 H51D 0.9800 .
C516 H51E 0.9800 .
C516 H51F 0.9800 .
C601 C65A 1.45(3) .
C601 C604 1.51(3) .
C601 C65B 1.61(4) .
C601 C603 1.65(3) 2
C601 C602 1.69(3) .
C602 C604 1.50(3) 2
C602 C603 1.65(3) .
C602 H602 1.0000 .
C603 C604 1.38(4) .
C603 C601 1.65(3) 2
C603 H603 1.0000 .
C604 C602 1.50(3) 2
C604 H604 1.0000 .
C65A O67A 1.20(2) .
C65A O66A 1.34(3) .
O66A C68A 1.46(2) .
C68A H61A 0.9800 .
C68A H61B 0.9800 .
C68A H61C 0.9800 .
C65B O67B 1.22(3) .
C65B O66B 1.36(3) .
O66B C68B 1.46(3) .
C68B H68A 0.9800 .
C68B H68B 0.9800 .
C68B H68C 0.9800 .
C701 C709 1.49(5) .
C701 C704 1.58(3) .
C701 C702 1.65(4) .
C701 C706 1.66(4) .
C702 C703 1.61(4) .
C702 C707 1.64(4) .
C702 H702 1.0000 .
C703 C704 1.63(3) .
C703 C708 1.70(4) .
C703 H703 1.0000 .
C704 C705 1.64(4) .
C704 H704 1.0000 .
C705 C706 1.51(3) .
C705 C708 1.70(4) .
C705 H705 1.0000 .
C706 C707 1.78(4) .
C706 H706 1.0000 .
C707 C708 1.66(4) .
C707 H707 1.0000 .
C708 C713 1.31(5) .
C709 O711 1.07(3) .
C709 O710 1.35(3) .
O710 C712 1.51(4) .
C712 H71A 0.9800 .
C712 H71B 0.9800 .
C712 H71C 0.9800 .
C713 O715 1.27(3) .
C713 O714 1.41(4) .
O714 C716 1.50(3) .
C716 H71D 0.9800 .
C716 H71E 0.9800 .
C716 H71F 0.9800 .
C90A C95A 1.55(2) .
C90A C91A 1.56(2) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.56(2) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A C93A 1.55(2) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C93A C94A 1.57(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 C91B 1.524(19) .
C90B C95B 1.53(2) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C91B C92B 1.500(19) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C92B C93B 1.563(19) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C93B C94B 1.562(19) .
C93B H93C 0.9900 .
C93B H93D 0.9900 .
C94B C95B 1.545(19) .
C94B H94C 0.9900 .
C94B H94D 0.9900 .
C95B H95C 0.9900 .
C95B H95D 0.9900 .
C90E C91E 1.55(2) .
C90E C95E 1.56(2) .
C90E H90G 0.9900 .
C90E H90H 0.9900 .
C91E C92E 1.56(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 1.56(2) .
C94E H94G 0.9900 .
C94E H94H 0.9900 .
C95E H95G 0.9900 .
C95E H95H 0.9900 .
C90D C95D 1.55(2) .
C90D C91D 1.556(19) .
C90D H90K 0.9900 .
C90D H90L 0.9900 .
C91D C92D 1.52(2) .
C91D H91K 0.9900 .
C91D H91L 0.9900 .
C92D C93D 1.53(2) .
C92D H92K 0.9900 .
C92D H92L 0.9900 .
C93D C94D 1.524(19) .
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 C91C 1.54(2) .
C90C C95C 1.55(2) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C91C C92C 1.54(2) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
C92C C93C 1.53(2) .
C92C H92E 0.9900 .
C92C H92F 0.9900 .
C93C C94C 1.55(2) .
C93C H93E 0.9900 .
C93C H93F 0.9900 .
C94C C95C 1.54(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 3.00 3.590(16) 121.8 1_655
C112 H112 I22A 0.95 3.18 3.797(10) 124.5 .
C113 H113 I32A 0.95 3.23 3.957(8) 134.9 1_655
C113 H113 I32B 0.95 3.19 3.833(10) 127.0 1_655
C116 H116 I42A 0.95 3.02 3.741(9) 133.6 2_566
C116 H116 I42B 0.95 3.17 3.880(16) 132.7 2_566
C122 H122 I31A 0.95 2.98 3.685(10) 132.5 .
C122 H122 I31B 0.95 3.03 3.646(12) 124.3 .
C142 H142 I21A 0.95 3.27 3.882(9) 123.9 .
C142 H142 I21B 0.95 3.22 3.823(10) 123.4 .
C152 H152 I41B 0.95 3.18 3.813(15) 125.6 .
C153 H153 O515 0.95 2.59 3.26(4) 127.9 .
C156 H156 I42A 0.95 3.05 3.738(9) 130.2 .
C156 H156 I42B 0.95 3.02 3.658(14) 125.8 .
C166 H166 I32A 0.95 3.06 3.699(11) 125.7 1_545
C166 H166 I32B 0.95 3.12 3.824(14) 132.0 1_545
C202 H202 I61A 0.95 3.32 3.904(10) 121.6 1_455
C202 H202 I61B 0.95 3.11 3.717(14) 123.4 1_455
C212 H212 I11A 0.95 3.21 4.030(13) 146.0 2_666
C212 H212 I11B 0.95 2.94 3.771(13) 147.0 2_666
C215 H215 I62A 0.95 3.20 3.946(12) 136.4 1_455
C215 H215 I62B 0.95 3.11 3.806(14) 131.3 1_455
C216 H216 I51A 0.95 3.23 3.798(11) 120.0 .
C216 H216 I51B 0.95 3.11 3.707(10) 122.5 .
C216 H216 I62B 0.95 3.24 3.885(17) 126.5 1_455
C216 H216 I51C 0.95 3.32 3.869(12) 118.7 .
C222 H222 I62A 0.95 3.29 3.840(11) 118.8 .
C222 H222 I62B 0.95 3.31 3.920(13) 123.8 .
C223 H223 O67A 0.95 2.21 3.017(17) 142.7 2
C226 H226 I61A 0.95 3.01 3.686(9) 129.1 .
C226 H226 I61B 0.95 3.11 3.703(10) 121.9 .
C242 H242 I62A 0.95 3.09 3.665(14) 120.3 .
C242 H242 I62B 0.95 3.19 3.775(16) 121.9 .
C246 H246 O511 0.95 2.58 3.30(2) 133.5 .
C252 H252 I12A 0.95 3.14 3.805(12) 128.5 1_544
C252 H252 I12B 0.95 3.20 3.808(10) 123.3 1_544
C255 H255 O410 0.95 2.61 3.50(3) 155.5 1_655
C256 H256 I11A 0.95 3.11 3.697(10) 121.4 1_544
C256 H256 I11B 0.95 3.21 3.873(10) 128.2 1_544
C256 H256 O67B 0.95 2.42 3.24(3) 144.9 1_655
C262 H262 I51B 0.95 3.24 3.808(17) 120.1 1_665
C262 H262 I51C 0.95 2.93 3.674(14) 136.6 1_665
C265 H265 O715 0.95 2.51 3.33(2) 145.2 2_665
C266 H266 I52A 0.95 3.22 3.925(12) 132.1 1_665
C416 H41D I51B 0.98 3.30 4.21(5) 154.9 1_665
C516 H51F I42A 0.98 3.32 4.29(3) 172.7 2_566
C68A H61A I51A 0.98 2.51 3.40(3) 151.1 2_455
C68A H61C I52A 0.98 3.25 3.86(4) 122.8 .
C68B H68B I51B 0.98 3.33 3.83(3) 113.8 2_455
C712 H71A O66A 0.98 2.66 3.46(4) 139.0 .
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 0.9(16) . .
Zn1 N101 C102 C103 179.9(9) . .
N101 C102 C103 C104 -2.3(17) . .
C102 C103 C104 C105 1.7(16) . .
C102 C103 C104 C131 -179.0(9) . .
C103 C104 C105 C106 0.0(15) . .
C131 C104 C105 C106 -179.3(9) . .
C102 N101 C106 C105 1.0(15) . .
Zn1 N101 C106 C105 -178.0(8) . .
C104 C105 C106 N101 -1.4(16) . .
C116 N111 C112 C113 -1.9(15) . .
Zn2 N111 C112 C113 174.1(7) . .
N111 C112 C113 C114 2.1(15) . .
C112 C113 C114 C115 -1.7(14) . .
C112 C113 C114 C133 -178.2(9) . .
C113 C114 C115 C116 1.3(15) . .
C133 C114 C115 C116 177.8(9) . .
C112 N111 C116 C115 1.5(15) . .
Zn2 N111 C116 C115 -174.7(8) . .
C114 C115 C116 N111 -1.2(16) . .
C126 N121 C122 C123 0.0(19) . .
Zn3B N121 C122 C123 -172.0(11) . .
Zn3A N121 C122 C123 -171.5(11) . .
N121 C122 C123 C124 2(2) . .
C122 C123 C124 C125 -2.4(19) . .
C122 C123 C124 C135 -178.2(11) . .
C123 C124 C125 C126 1.3(16) . .
C135 C124 C125 C126 177.1(9) . .
C122 N121 C126 C125 -1.1(18) . .
Zn3B N121 C126 C125 171.8(10) . .
Zn3A N121 C126 C125 169.6(8) . .
C124 C125 C126 N121 0.4(18) . .
C105 C104 C131 N132 -10.9(14) . .
C103 C104 C131 N132 169.9(9) . .
C105 C104 C131 N136 163.7(9) . .
C103 C104 C131 N136 -15.5(13) . .
N136 C131 N132 C133 9.9(13) . .
C104 C131 N132 C133 -176.1(8) . .
C131 N132 C133 N134 -9.3(13) . .
C131 N132 C133 C114 171.6(8) . .
C113 C114 C133 N134 -172.1(8) . .
C115 C114 C133 N134 11.5(13) . .
C113 C114 C133 N132 6.9(13) . .
C115 C114 C133 N132 -169.4(9) . .
N132 C133 N134 C135 1.7(13) . .
C114 C133 N134 C135 -179.3(8) . .
C133 N134 C135 N136 6.7(13) . .
C133 N134 C135 C124 -170.4(8) . .
C123 C124 C135 N134 170.8(10) . .
C125 C124 C135 N134 -4.9(14) . .
C123 C124 C135 N136 -6.5(14) . .
C125 C124 C135 N136 177.8(9) . .
N132 C131 N136 C135 -2.7(13) . .
C104 C131 N136 C135 -176.8(8) . .
N134 C135 N136 C131 -6.3(14) . .
C124 C135 N136 C131 170.9(8) . .
C146 N141 C142 C143 -2.0(13) . .
Zn2 N141 C142 C143 179.4(6) . .
N141 C142 C143 C144 -1.1(13) . .
C142 C143 C144 C145 3.3(13) . .
C142 C143 C144 C171 179.0(7) . .
C143 C144 C145 C146 -2.4(14) . .
C171 C144 C145 C146 -178.2(9) . .
C142 N141 C146 C145 3.0(16) . .
Zn2 N141 C146 C145 -178.3(9) . .
C144 C145 C146 N141 -0.8(17) . .
C156 N151 C152 C153 1.6(13) . .
Zn4 N151 C152 C153 -168.7(6) . .
N151 C152 C153 C154 1.3(12) . .
C152 C153 C154 C155 -3.3(12) . .
C152 C153 C154 C173 177.1(8) . .
C153 C154 C155 C156 2.4(15) . .
C173 C154 C155 C156 -177.9(10) . .
C152 N151 C156 C155 -2.5(16) . .
Zn4 N151 C156 C155 168.4(9) . .
C154 C155 C156 N151 0.5(18) . .
C166 N161 C162 C163 0.1(15) . .
Zn3B N161 C162 C163 176.2(9) 1_545 .
Zn3A N161 C162 C163 -176.2(8) 1_545 .
N161 C162 C163 C164 2.4(15) . .
C162 C163 C164 C165 -3.8(14) . .
C162 C163 C164 C175 175.4(8) . .
C163 C164 C165 C166 2.8(14) . .
C175 C164 C165 C166 -176.4(8) . .
C162 N161 C166 C165 -1.4(14) . .
Zn3B N161 C166 C165 -177.8(9) 1_545 .
Zn3A N161 C166 C165 174.7(7) 1_545 .
C164 C165 C166 N161 -0.1(15) . .
C143 C144 C171 N176 156.4(8) . .
C145 C144 C171 N176 -27.9(11) . .
C143 C144 C171 N172 -28.4(12) . .
C145 C144 C171 N172 147.3(9) . .
N176 C171 N172 C173 1.4(12) . .
C144 C171 N172 C173 -173.2(7) . .
C171 N172 C173 N174 0.1(12) . .
C171 N172 C173 C154 176.5(7) . .
C153 C154 C173 N174 176.9(7) . .
C155 C154 C173 N174 -2.8(12) . .
C153 C154 C173 N172 0.1(12) . .
C155 C154 C173 N172 -179.5(8) . .
N172 C173 N174 C175 -0.6(12) . .
C154 C173 N174 C175 -177.0(8) . .
C173 N174 C175 N176 -0.4(13) . .
C173 N174 C175 C164 174.8(7) . .
C165 C164 C175 N174 22.0(12) . .
C163 C164 C175 N174 -157.1(9) . .
C165 C164 C175 N176 -162.4(9) . .
C163 C164 C175 N176 18.5(12) . .
N172 C171 N176 C175 -2.2(12) . .
C144 C171 N176 C175 172.5(8) . .
N174 C175 N176 C171 1.7(13) . .
C164 C175 N176 C171 -173.5(7) . .
C206 N201 C202 C203 -1.5(17) . .
Zn4 N201 C202 C203 170.0(8) . .
N201 C202 C203 C204 2.5(17) . .
C202 C203 C204 C205 -1.5(16) . .
C202 C203 C204 C231 178.4(9) . .
C203 C204 C205 C206 -0.4(19) . .
C231 C204 C205 C206 179.7(12) . .
C202 N201 C206 C205 0(2) . .
Zn4 N201 C206 C205 -172.2(11) . .
C204 C205 C206 N201 1(2) . .
C216 N211 C212 C213 -1(2) . .
Zn5C N211 C212 C213 -167.4(13) . .
Zn5B N211 C212 C213 170.4(13) . .
Zn5A N211 C212 C213 161.0(13) . .
N211 C212 C213 C214 -1(2) . .
C212 C213 C214 C215 1.8(17) . .
C212 C213 C214 C235 -176.1(11) . .
C213 C214 C215 C216 -1.3(18) . .
C235 C214 C215 C216 176.6(11) . .
C212 N211 C216 C215 1(2) . .
Zn5C N211 C216 C215 169.9(12) . .
Zn5B N211 C216 C215 -170.3(13) . .
Zn5A N211 C216 C215 -158.0(13) . .
C214 C215 C216 N211 0(2) . .
C226 N221 C222 C223 -0.4(16) . .
Zn6 N221 C222 C223 175.9(7) . .
N221 C222 C223 C224 -1.3(16) . .
C222 C223 C224 C225 2.2(14) . .
C222 C223 C224 C233 -173.2(9) . .
C223 C224 C225 C226 -1.3(14) . .
C233 C224 C225 C226 174.2(8) . .
C222 N221 C226 C225 1.3(16) . .
Zn6 N221 C226 C225 -175.1(8) . .
C224 C225 C226 N221 -0.4(16) . .
C203 C204 C231 N236 6.3(14) . .
C205 C204 C231 N236 -173.7(10) . .
C203 C204 C231 N232 -174.5(9) . .
C205 C204 C231 N232 5.5(14) . .
N236 C231 N232 C233 -3.1(13) . .
C204 C231 N232 C233 177.8(8) . .
C231 N232 C233 N234 6.2(13) . .
C231 N232 C233 C224 -173.5(7) . .
C223 C224 C233 N232 173.2(8) . .
C225 C224 C233 N232 -2.2(12) . .
C223 C224 C233 N234 -6.6(13) . .
C225 C224 C233 N234 178.1(8) . .
N232 C233 N234 C235 -2.9(13) . .
C224 C233 N234 C235 176.7(7) . .
C233 N234 C235 N236 -4.1(13) . .
C233 N234 C235 C214 176.0(8) . .
C215 C214 C235 N236 17.8(14) . .
C213 C214 C235 N236 -164.3(10) . .
C215 C214 C235 N234 -162.4(9) . .
C213 C214 C235 N234 15.5(14) . .
N232 C231 N236 C235 -2.6(14) . .
C204 C231 N236 C235 176.5(8) . .
N234 C235 N236 C231 6.6(14) . .
C214 C235 N236 C231 -173.5(8) . .
C246 N241 C242 C243 -2(2) . .
Zn6 N241 C242 C243 -179.7(11) . .
N241 C242 C243 C244 3(2) . .
C242 C243 C244 C245 -2.9(18) . .
C242 C243 C244 C271 178.0(11) . .
C243 C244 C245 C246 1.6(15) . .
C271 C244 C245 C246 -179.3(8) . .
C242 N241 C246 C245 0.6(17) . .
Zn6 N241 C246 C245 178.2(8) . .
C244 C245 C246 N241 -0.4(16) . .
C256 N251 C252 C253 -2.0(12) . .
Zn1 N251 C252 C253 167.9(6) 1_544 .
N251 C252 C253 C254 1.1(13) . .
C252 C253 C254 C255 1.2(11) . .
C252 C253 C254 C273 -178.5(8) . .
C253 C254 C255 C256 -2.4(12) . .
C273 C254 C255 C256 177.3(8) . .
C252 N251 C256 C255 0.7(12) . .
Zn1 N251 C256 C255 -169.8(7) 1_544 .
C254 C255 C256 N251 1.5(13) . .
C266 N261 C262 C263 1(3) . .
Zn5C N261 C262 C263 -179.8(18) 1_665 .
Zn5B N261 C262 C263 -177.9(15) 1_665 .
Zn5A N261 C262 C263 -171.2(14) 1_665 .
C266 N261 C262 Zn5C -179.0(16) . 1_665
N261 C262 C263 C264 -3(3) . .
C262 C263 C264 C265 4(2) . .
C262 C263 C264 C275 177.0(13) . .
C263 C264 C265 C266 -3.6(16) . .
C275 C264 C265 C266 -175.7(8) . .
C262 N261 C266 C265 -0.4(19) . .
Zn5C N261 C266 C265 -178.7(14) 1_665 .
Zn5B N261 C266 C265 178.6(10) 1_665 .
Zn5A N261 C266 C265 173.0(9) 1_665 .
C264 C265 C266 N261 1.6(15) . .
C245 C244 C271 N272 -176.8(8) . .
C243 C244 C271 N272 2.3(12) . .
C245 C244 C271 N276 4.9(11) . .
C243 C244 C271 N276 -176.0(10) . .
N276 C271 N272 C273 -1.2(11) . .
C244 C271 N272 C273 -179.3(6) . .
C271 N272 C273 N274 0.8(11) . .
C271 N272 C273 C254 175.7(7) . .
C253 C254 C273 N272 -173.6(7) . .
C255 C254 C273 N272 6.7(11) . .
C253 C254 C273 N274 1.7(11) . .
C255 C254 C273 N274 -177.9(7) . .
N272 C273 N274 C275 -0.1(11) . .
C254 C273 N274 C275 -174.9(7) . .
C273 N274 C275 N276 -0.4(11) . .
C273 N274 C275 C264 177.3(7) . .
C265 C264 C275 N276 -163.0(8) . .
C263 C264 C275 N276 24.7(13) . .
C265 C264 C275 N274 19.1(12) . .
C263 C264 C275 N274 -153.2(10) . .
N274 C275 N276 C271 0.1(11) . .
C264 C275 N276 C271 -177.6(7) . .
N272 C271 N276 C275 0.8(11) . .
C244 C271 N276 C275 178.9(7) . .
C309 C301 C302 C307 -135(3) . .
C306 C301 C302 C307 0.7(16) . .
C304 C301 C302 C307 88.5(13) . .
C309 C301 C302 C303 133(3) . .
C306 C301 C302 C303 -90.9(14) . .
C304 C301 C302 C303 -3.1(11) . .
C307 C302 C303 C304 -88.7(13) . .
C301 C302 C303 C304 3.3(12) . .
C307 C302 C303 C308 -1.8(15) . .
C301 C302 C303 C308 90.2(14) . .
C308 C303 C304 C305 -1.8(15) . .
C302 C303 C304 C305 85.9(13) . .
C308 C303 C304 C301 -90.9(13) . .
C302 C303 C304 C301 -3.2(12) . .
C309 C301 C304 C303 -143.4(18) . .
C306 C301 C304 C303 91.5(14) . .
C302 C301 C304 C303 3.2(12) . .
C309 C301 C304 C305 124(2) . .
C306 C301 C304 C305 -1.6(16) . .
C302 C301 C304 C305 -89.9(13) . .
C303 C304 C305 C308 1.8(15) . .
C301 C304 C305 C308 92.7(14) . .
C303 C304 C305 C306 -89.4(16) . .
C301 C304 C305 C306 1.6(16) . .
C309 C301 C306 C305 -124(3) . .
C302 C301 C306 C305 89.3(17) . .
C304 C301 C306 C305 1.6(16) . .
C309 C301 C306 C307 146(3) . .
C302 C301 C306 C307 -0.6(15) . .
C304 C301 C306 C307 -88.4(16) . .
C308 C305 C306 C301 -88.7(16) . .
C304 C305 C306 C301 -1.7(17) . .
C308 C305 C306 C307 2.9(13) . .
C304 C305 C306 C307 90.0(14) . .
C301 C302 C307 C308 -88.8(16) . .
C303 C302 C307 C308 1.8(15) . .
C301 C302 C307 C306 -0.6(15) . .
C303 C302 C307 C306 89.9(14) . .
C301 C306 C307 C302 0.6(16) . .
C305 C306 C307 C302 -92.0(14) . .
C301 C306 C307 C308 89.8(14) . .
C305 C306 C307 C308 -2.9(13) . .
C306 C305 C308 C313 -136.5(19) . .
C304 C305 C308 C313 133.1(19) . .
C306 C305 C308 C303 88.7(14) . .
C304 C305 C308 C303 -1.8(15) . .
C306 C305 C308 C307 -3.0(13) . .
C304 C305 C308 C307 -93.4(13) . .
C304 C303 C308 C313 -130(2) . .
C302 C303 C308 C313 139(2) . .
C304 C303 C308 C305 1.8(15) . .
C302 C303 C308 C305 -89.0(14) . .
C304 C303 C308 C307 92.5(17) . .
C302 C303 C308 C307 1.7(15) . .
C302 C307 C308 C313 -139(2) . .
C306 C307 C308 C313 133(2) . .
C302 C307 C308 C305 91.0(14) . .
C306 C307 C308 C305 2.9(13) . .
C302 C307 C308 C303 -1.8(16) . .
C306 C307 C308 C303 -90.0(14) . .
C306 C301 C309 O311 73(5) . .
C302 C301 C309 O311 -162(3) . .
C304 C301 C309 O311 -35(5) . .
C306 C301 C309 O310 -108(2) . .
C302 C301 C309 O310 18(4) . .
C304 C301 C309 O310 144.2(17) . .
O311 C309 O310 C312 -2(3) . .
C301 C309 O310 C312 178.7(17) . .
C305 C308 C313 O315 32(3) . .
C303 C308 C313 O315 152(2) . .
C307 C308 C313 O315 -85(3) . .
C305 C308 C313 O314 -153.5(17) . .
C303 C308 C313 O314 -34(3) . .
C307 C308 C313 O314 90(3) . .
O315 C313 O314 C316 -3(3) . .
C308 C313 O314 C316 -177.5(16) . .
C409 C401 C402 C403 -141(3) . .
C404 C401 C402 C403 -4(2) . .
C406 C401 C402 C403 81(2) . .
C409 C401 C402 C407 136(3) . .
C404 C401 C402 C407 -87(2) . .
C406 C401 C402 C407 -2(2) . .
C407 C402 C403 C404 99(2) . .
C401 C402 C403 C404 3(2) . .
C407 C402 C403 C408 -1(2) . .
C401 C402 C403 C408 -96(2) . .
C409 C401 C404 C403 136(3) . .
C402 C401 C404 C403 3(2) . .
C406 C401 C404 C403 -86(2) . .
C409 C401 C404 C405 -142(3) . .
C402 C401 C404 C405 85(2) . .
C406 C401 C404 C405 -4(2) . .
C402 C403 C404 C401 -4(2) . .
C408 C403 C404 C401 95(2) . .
C402 C403 C404 C405 -96(2) . .
C408 C403 C404 C405 2(2) . .
C401 C404 C405 C406 5(2) . .
C403 C404 C405 C406 97(2) . .
C401 C404 C405 C408 -94(2) . .
C403 C404 C405 C408 -2(2) . .
C404 C405 C406 C401 -4(2) . .
C408 C405 C406 C401 95(2) . .
C404 C405 C406 C407 -93.5(19) . .
C408 C405 C406 C407 6(2) . .
C409 C401 C406 C405 142(3) . .
C404 C401 C406 C405 5(2) . .
C402 C401 C406 C405 -84(2) . .
C409 C401 C406 C407 -132(3) . .
C404 C401 C406 C407 90.1(19) . .
C402 C401 C406 C407 1.7(19) . .
C403 C402 C407 C408 1(2) . .
C401 C402 C407 C408 91(2) . .
C403 C402 C407 C406 -88.6(18) . .
C401 C402 C407 C406 1.7(19) . .
C405 C406 C407 C402 93(2) . .
C401 C406 C407 C402 -1.7(19) . .
C405 C406 C407 C408 -6(2) . .
C401 C406 C407 C408 -100.9(19) . .
C402 C407 C408 C413 151(4) . .
C406 C407 C408 C413 -123(4) . .
C402 C407 C408 C405 -80(2) . .
C406 C407 C408 C405 5.4(19) . .
C402 C407 C408 C403 -1(2) . .
C406 C407 C408 C403 84.7(19) . .
C406 C405 C408 C413 122(3) . .
C404 C405 C408 C413 -149(3) . .
C406 C405 C408 C407 -6(2) . .
C404 C405 C408 C407 82(2) . .
C406 C405 C408 C403 -87(2) . .
C404 C405 C408 C403 2(2) . .
C402 C403 C408 C413 -137(5) . .
C404 C403 C408 C413 134(5) . .
C402 C403 C408 C407 1(2) . .
C404 C403 C408 C407 -88(2) . .
C402 C403 C408 C405 87(2) . .
C404 C403 C408 C405 -2(2) . .
C404 C401 C409 O411 -138(6) . .
C402 C401 C409 O411 -19(7) . .
C406 C401 C409 O411 101(6) . .
C404 C401 C409 O410 54(4) . .
C402 C401 C409 O410 172(3) . .
C406 C401 C409 O410 -67(4) . .
O411 C409 O410 C412 1(8) . .
C401 C409 O410 C412 168(3) . .
C407 C408 C413 O415 3(7) . .
C405 C408 C413 O415 -106(5) . .
C403 C408 C413 O415 129(5) . .
C407 C408 C413 O414 -169(3) . .
C405 C408 C413 O414 81(4) . .
C403 C408 C413 O414 -43(7) . .
O415 C413 O414 C416 4(6) . .
C408 C413 O414 C416 177(3) . .
C509 C501 C502 C507 150(6) . .
C504 C501 C502 C507 -90(3) . .
C506 C501 C502 C507 5(3) . .
C509 C501 C502 C503 -123(6) . .
C504 C501 C502 C503 -3(3) . .
C506 C501 C502 C503 93(3) . .
C507 C502 C503 C508 -6(3) . .
C501 C502 C503 C508 -96(3) . .
C507 C502 C503 C504 92(3) . .
C501 C502 C503 C504 3(2) . .
C509 C501 C504 C503 139(3) . .
C502 C501 C504 C503 3(3) . .
C506 C501 C504 C503 -88(3) . .
C509 C501 C504 C505 -131(4) . .
C502 C501 C504 C505 93(3) . .
C506 C501 C504 C505 2(3) . .
C508 C503 C504 C501 86(3) . .
C502 C503 C504 C501 -3(3) . .
C508 C503 C504 C505 -1(4) . .
C502 C503 C504 C505 -90(3) . .
C501 C504 C505 C506 -2(3) . .
C503 C504 C505 C506 91(4) . .
C501 C504 C505 C508 -92(3) . .
C503 C504 C505 C508 1(3) . .
C504 C505 C506 C507 -84(3) . .
C508 C505 C506 C507 1(2) . .
C504 C505 C506 C501 2(3) . .
C508 C505 C506 C501 86(3) . .
C509 C501 C506 C505 116(6) . .
C504 C501 C506 C505 -2(3) . .
C502 C501 C506 C505 -99(4) . .
C509 C501 C506 C507 -151(6) . .
C504 C501 C506 C507 92(3) . .
C502 C501 C506 C507 -5(3) . .
C501 C502 C507 C506 -5(4) . .
C503 C502 C507 C506 -90(3) . .
C501 C502 C507 C508 90(3) . .
C503 C502 C507 C508 6(3) . .
C505 C506 C507 C502 90(3) . .
C501 C506 C507 C502 5(3) . .
C505 C506 C507 C508 -1(3) . .
C501 C506 C507 C508 -85(3) . .
C504 C503 C508 C513 134(4) . .
C502 C503 C508 C513 -141(3) . .
C504 C503 C508 C507 -80(4) . .
C502 C503 C508 C507 6(3) . .
C504 C503 C508 C505 1(3) . .
C502 C503 C508 C505 87(3) . .
C502 C507 C508 C503 -7(3) . .
C506 C507 C508 C503 87(3) . .
C502 C507 C508 C513 96(6) . .
C506 C507 C508 C513 -171(5) . .
C502 C507 C508 C505 -93(3) . .
C506 C507 C508 C505 1(2) . .
C506 C505 C508 C503 -94(3) . .
C504 C505 C508 C503 -1(3) . .
C506 C505 C508 C513 173(4) . .
C504 C505 C508 C513 -94(5) . .
C506 C505 C508 C507 -1(2) . .
C504 C505 C508 C507 93(3) . .
C504 C501 C509 O511 108(6) . .
C502 C501 C509 O511 -137(5) . .
C506 C501 C509 O511 -4(10) . .
C504 C501 C509 O510 -127(4) . .
C502 C501 C509 O510 -11(8) . .
C506 C501 C509 O510 121(5) . .
C501 C509 O510 C512 -174(4) . .
O511 C509 O510 C512 -30(5) . .
C503 C508 C513 O515 -143(4) . .
C507 C508 C513 O515 115(6) . .
C505 C508 C513 O515 -53(5) . .
C503 C508 C513 O514 133(3) . .
C507 C508 C513 O514 31(7) . .
C505 C508 C513 O514 -137(3) . .
C508 C513 O514 C516 161(4) . .
O515 C513 O514 C516 61(5) . .
C65A C601 C602 C604 136(2) . 2
C604 C601 C602 C604 -87.9(19) . 2
C65B C601 C602 C604 121(6) . 2
C603 C601 C602 C604 4.0(16) 2 2
C65A C601 C602 C603 -132(2) . .
C604 C601 C602 C603 3.7(17) . .
C65B C601 C602 C603 -148(6) . .
C603 C601 C602 C603 95.5(15) 2 .
C604 C602 C603 C604 87(3) 2 .
C601 C602 C603 C604 -4.1(19) . .
C604 C602 C603 C601 -10.3(17) 2 2
C601 C602 C603 C601 -101.7(15) . 2
C602 C603 C604 C602 -87.9(17) . 2
C601 C603 C604 C602 -5(2) 2 2
C602 C603 C604 C601 5(2) . .
C601 C603 C604 C601 87.6(18) 2 .
C65A C601 C604 C603 118(3) . .
C65B C601 C604 C603 160(3) . .
C603 C601 C604 C603 -82(2) 2 .
C602 C601 C604 C603 -4(2) . .
C65A C601 C604 C602 -149(2) . 2
C65B C601 C604 C602 -108(3) . 2
C603 C601 C604 C602 11.1(19) 2 2
C602 C601 C604 C602 88.3(19) . 2
C604 C601 C65A O67A -117(4) . .
C603 C601 C65A O67A 91(4) 2 .
C602 C601 C65A O67A -5(4) . .
C604 C601 C65A O66A 64(3) . .
C603 C601 C65A O66A -87(4) 2 .
C602 C601 C65A O66A 177(2) . .
O67A C65A O66A C68A 11(5) . .
C601 C65A O66A C68A -171(3) . .
C604 C601 C65B O67B 80(10) . .
C603 C601 C65B O67B -26(11) 2 .
C602 C601 C65B O67B -133(7) . .
C604 C601 C65B O66B -113(5) . .
C603 C601 C65B O66B 141(4) 2 .
C602 C601 C65B O66B 35(10) . .
O67B C65B O66B C68B -16(11) . .
C601 C65B O66B C68B 175(4) . .
C709 C701 C702 C703 -140(2) . .
C704 C701 C702 C703 -2(2) . .
C706 C701 C702 C703 81.8(17) . .
C709 C701 C702 C707 138(3) . .
C704 C701 C702 C707 -84(2) . .
C706 C701 C702 C707 0.0(19) . .
C707 C702 C703 C704 100(2) . .
C701 C702 C703 C704 2(2) . .
C707 C702 C703 C708 0(2) . .
C701 C702 C703 C708 -98(2) . .
C709 C701 C704 C703 137(3) . .
C702 C701 C704 C703 2(2) . .
C706 C701 C704 C703 -85(2) . .
C709 C701 C704 C705 -141(3) . .
C702 C701 C704 C705 83.6(18) . .
C706 C701 C704 C705 -3.3(18) . .
C702 C703 C704 C701 -2(2) . .
C708 C703 C704 C701 97(2) . .
C702 C703 C704 C705 -95.4(16) . .
C708 C703 C704 C705 4(2) . .
C701 C704 C705 C706 3.6(19) . .
C703 C704 C705 C706 96.9(18) . .
C701 C704 C705 C708 -97(2) . .
C703 C704 C705 C708 -4(2) . .
C704 C705 C706 C701 -3.5(19) . .
C708 C705 C706 C701 96(2) . .
C704 C705 C706 C707 -95.0(17) . .
C708 C705 C706 C707 5(2) . .
C709 C701 C706 C705 141(3) . .
C704 C701 C706 C705 4(2) . .
C702 C701 C706 C705 -84.2(19) . .
C709 C701 C706 C707 -135(3) . .
C704 C701 C706 C707 87.9(18) . .
C702 C701 C706 C707 0.0(17) . .
C703 C702 C707 C708 0(2) . .
C701 C702 C707 C708 91(2) . .
C703 C702 C707 C706 -90.6(16) . .
C701 C702 C707 C706 0.0(18) . .
C705 C706 C707 C702 95.3(19) . .
C701 C706 C707 C702 0.0(18) . .
C705 C706 C707 C708 -5(2) . .
C701 C706 C707 C708 -100.2(18) . .
C702 C707 C708 C713 144(4) . .
C706 C707 C708 C713 -133(4) . .
C702 C707 C708 C705 -79(2) . .
C706 C707 C708 C705 4.4(18) . .
C702 C707 C708 C703 0(2) . .
C706 C707 C708 C703 83.3(18) . .
C706 C705 C708 C713 137(4) . .
C704 C705 C708 C713 -135(4) . .
C706 C705 C708 C707 -5(2) . .
C704 C705 C708 C707 83.3(19) . .
C706 C705 C708 C703 -85(2) . .
C704 C705 C708 C703 3.6(19) . .
C702 C703 C708 C713 -143(4) . .
C704 C703 C708 C713 128(4) . .
C702 C703 C708 C707 0(2) . .
C704 C703 C708 C707 -88(2) . .
C702 C703 C708 C705 85.0(18) . .
C704 C703 C708 C705 -3.6(19) . .
C704 C701 C709 O711 -139(4) . .
C702 C701 C709 O711 -19(5) . .
C706 C701 C709 O711 101(4) . .
C704 C701 C709 O710 47(3) . .
C702 C701 C709 O710 168(2) . .
C706 C701 C709 O710 -72(3) . .
O711 C709 O710 C712 2(5) . .
C701 C709 O710 C712 175(2) . .
C707 C708 C713 O715 65(5) . .
C705 C708 C713 O715 -56(6) . .
C703 C708 C713 O715 -169(3) . .
C707 C708 C713 O714 -83(5) . .
C705 C708 C713 O714 156(3) . .
C703 C708 C713 O714 43(5) . .
O715 C713 O714 C716 16(5) . .
C708 C713 O714 C716 169(4) . .
C95A C90A C91A C92A 86(4) . .
C90A C91A C92A C93A -24(5) . .
C91A C92A C93A C94A -52(6) . .
C92A C93A C94A C95A 86(4) . .
C93A C94A C95A C90A -23(6) . .
C91A C90A C95A C94A -53(6) . .
C95B C90B C91B C92B -46(4) . .
C90B C91B C92B C93B 49(5) . .
C91B C92B C93B C94B -60(4) . .
C92B C93B C94B C95B 73(3) . .
C91B C90B C95B C94B 58(4) . .
C93B C94B C95B C90B -76(3) . .
C95E C90E C91E C92E 16(6) . .
C90E C91E C92E C93E 56(6) . .
C91E C92E C93E C94E -79(4) . .
C92E C93E C94E C95E 16(6) . .
C93E C94E C95E C90E 58(5) . .
C91E C90E C95E C94E -79(5) . .
C95D C90D C91D C92D 26(6) . .
C90D C91D C92D C93D 46(6) . .
C91D C92D C93D C94D -74(5) . .
C92D C93D C94D C95D 18(6) . .
C91D C90D C95D C94D -80(4) . .
C93D C94D C95D C90D 52(5) . .
C95C C90C C91C C92C 58(6) . .
C90C C91C C92C C93C -56(6) . .
C91C C92C C93C C94C 57(6) . .
C92C C93C C94C C95C -60(6) . .
C93C C94C C95C C90C 61(6) . .
C91C C90C C95C C94C -60(6) . .
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
