#------------------------------------------------------------------------------
#$Date: 2017-04-25 08:39:03 +0300 (Tue, 25 Apr 2017) $
#$Revision: 195748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/58/1545867.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_1545867
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            'C120.9 H108 I11.99 N24 O12.59 Zn5.99'
_chemical_formula_weight         4012.53
_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                96.836(3)
_cell_angle_beta                 93.529(3)
_cell_angle_gamma                110.142(4)
_cell_formula_units_Z            2
_cell_length_a                   14.8292(6)
_cell_length_b                   17.9234(7)
_cell_length_c                   29.9062(8)
_cell_measurement_reflns_used    12515
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.5170
_cell_measurement_theta_min      4.1200
_cell_volume                     7364.6(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2332
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_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  0.0605
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_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            57508
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.619
_diffrn_reflns_theta_min         3.375
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    21.311
_exptl_absorpt_correction_T_max  0.315
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       block
_exptl_crystal_F_000             3835
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.421
_refine_diff_density_min         -2.965
_refine_diff_density_rms         0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.574
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2083
_refine_ls_number_reflns         29157
_refine_ls_number_restraints     1062
_refine_ls_restrained_S_all      1.549
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.1296
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4157
_refine_ls_wR_factor_ref         0.4390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20081
_reflns_number_total             29157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            de5035.cif
_cod_data_source_block           Dimethyl_cubanedicarboxylate
_cod_original_formula_sum        'C120.90 H108 I11.99 N24 O12.59 Zn5.99'
_cod_database_code               1545867
_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
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(15) 1.34642(16) 0.90657(7) 0.0568(6) Uani 1 1 d . . . . .
Zn2 Zn 0.72081(18) 0.75356(15) 0.56225(10) 0.0674(7) Uani 1 1 d . U . . .
Zn3 Zn 0.17624(18) 1.15736(18) 0.74141(9) 0.0618(6) Uani 1 1 d . . . . .
Zn4 Zn -0.21770(17) 0.34870(14) 0.39974(8) 0.0540(5) Uani 1 1 d . . . . .
Zn6 Zn 0.46039(18) 0.1741(2) 0.21640(10) 0.0726(8) Uani 1 1 d . . . . .
I41 I -0.20949(11) 0.46472(8) 0.35837(4) 0.0683(4) Uani 1 1 d . . . . .
I42 I -0.35798(8) 0.26340(8) 0.43759(5) 0.0629(3) Uani 1 1 d . . . . .
I61 I 0.52856(11) 0.25762(16) 0.29362(6) 0.1051(7) Uani 1 1 d . . . . .
I62 I 0.47792(14) 0.04063(14) 0.18856(7) 0.0979(6) Uani 1 1 d . . . . .
N101 N 0.9433(10) 1.2692(9) 0.8590(5) 0.055(3) Uani 1 1 d . . . . .
C102 C 0.8720(14) 1.2919(12) 0.8456(6) 0.063(5) Uani 1 1 d . . . . .
H102 H 0.8745 1.3442 0.8576 0.076 Uiso 1 1 calc R U . . .
C103 C 0.7938(15) 1.2448(12) 0.8151(8) 0.072(6) Uani 1 1 d . . . . .
H103 H 0.7407 1.2615 0.8089 0.086 Uiso 1 1 calc R U . . .
C104 C 0.7953(11) 1.1709(10) 0.7932(5) 0.050(4) Uani 1 1 d . . . . .
C105 C 0.8734(13) 1.1455(12) 0.8072(6) 0.058(4) Uani 1 1 d . . . . .
H105 H 0.8769 1.0957 0.7942 0.069 Uiso 1 1 calc R U . . .
C106 C 0.9423(12) 1.1967(13) 0.8400(6) 0.062(5) Uani 1 1 d . . . . .
H106 H 0.9933 1.1801 0.8502 0.075 Uiso 1 1 calc R U . . .
N111 N 0.6959(9) 0.8331(8) 0.6108(5) 0.055(3) Uani 1 1 d . . . . .
C112 C 0.7580(14) 0.8675(11) 0.6489(7) 0.062(5) Uani 1 1 d . . . . .
H112 H 0.8113 0.8509 0.6549 0.075 Uiso 1 1 calc R U . . .
C113 C 0.7446(13) 0.9264(11) 0.6789(7) 0.060(4) Uani 1 1 d . . . . .
H113 H 0.7904 0.9515 0.7048 0.072 Uiso 1 1 calc R U . . .
C114 C 0.6650(11) 0.9497(10) 0.6720(6) 0.051(4) Uani 1 1 d . . . . .
C115 C 0.6022(12) 0.9117(12) 0.6330(7) 0.062(5) Uani 1 1 d . . . . .
H115 H 0.5467 0.9253 0.6266 0.075 Uiso 1 1 calc R U . . .
C116 C 0.6198(14) 0.8550(13) 0.6038(8) 0.076(6) Uani 1 1 d . . . . .
H116 H 0.5758 0.8302 0.5773 0.091 Uiso 1 1 calc R U . . .
N121 N 0.2967(10) 1.1230(10) 0.7381(5) 0.055(3) Uani 1 1 d . . . . .
C122 C 0.3726(17) 1.1653(16) 0.7668(10) 0.094(9) Uani 1 1 d . . . . .
H122 H 0.3672 1.2042 0.7900 0.112 Uiso 1 1 calc R U . . .
C123 C 0.4612(16) 1.1546(17) 0.7642(10) 0.094(9) Uani 1 1 d . . . . .
H123 H 0.5151 1.1847 0.7858 0.113 Uiso 1 1 calc R U . . .
C124 C 0.4690(12) 1.1006(10) 0.7303(6) 0.051(4) Uani 1 1 d . . . . .
C125 C 0.3912(14) 1.0583(13) 0.7015(8) 0.071(6) Uani 1 1 d . . . . .
H125 H 0.3950 1.0197 0.6777 0.086 Uiso 1 1 calc R U . . .
C126 C 0.3036(15) 1.0705(16) 0.7063(8) 0.079(6) Uani 1 1 d . . . . .
H126 H 0.2483 1.0395 0.6858 0.095 Uiso 1 1 calc R U . . .
C131 C 0.7168(11) 1.1185(10) 0.7595(6) 0.050(4) Uani 1 1 d . . . . .
N132 N 0.7256(10) 1.0551(8) 0.7351(5) 0.052(3) Uani 1 1 d . . . . .
C133 C 0.6515(11) 1.0137(9) 0.7041(6) 0.048(3) Uani 1 1 d . . . . .
N134 N 0.5690(9) 1.0276(9) 0.6983(5) 0.051(3) Uani 1 1 d . . . . .
C135 C 0.5653(11) 1.0883(11) 0.7271(6) 0.054(4) Uani 1 1 d . . . . .
N136 N 0.6372(10) 1.1401(8) 0.7565(5) 0.052(3) Uani 1 1 d . . . . .
N141 N 0.5867(11) 0.6589(9) 0.5536(6) 0.059(4) Uani 1 1 d . . . . .
C142 C 0.5293(12) 0.6348(10) 0.5152(6) 0.053(4) Uani 1 1 d . . . . .
H142 H 0.5472 0.6612 0.4897 0.064 Uiso 1 1 calc R U . . .
C143 C 0.4428(13) 0.5707(10) 0.5123(6) 0.055(4) Uani 1 1 d . . . . .
H143 H 0.4016 0.5535 0.4846 0.066 Uiso 1 1 calc R U . . .
C144 C 0.4156(11) 0.5315(8) 0.5488(6) 0.047(3) Uani 1 1 d . . . . .
C145 C 0.4760(16) 0.5594(12) 0.5887(8) 0.069(5) Uani 1 1 d . . . . .
H145 H 0.4603 0.5337 0.6146 0.082 Uiso 1 1 calc R U . . .
C146 C 0.5613(16) 0.6263(15) 0.5906(8) 0.080(7) Uani 1 1 d . . . . .
H146 H 0.6010 0.6485 0.6185 0.095 Uiso 1 1 calc R U . . .
N151 N -0.0949(11) 0.3807(9) 0.4451(5) 0.058(3) Uani 1 1 d . . . . .
C152 C -0.0091(13) 0.4419(10) 0.4418(6) 0.050(3) Uani 1 1 d . . . . .
H152 H -0.0089 0.4789 0.4216 0.061 Uiso 1 1 calc R U . . .
C153 C 0.0737(13) 0.4508(10) 0.4661(6) 0.053(4) Uani 1 1 d . . . . .
H153 H 0.1316 0.4921 0.4616 0.063 Uiso 1 1 calc R U . . .
C154 C 0.0761(12) 0.4002(10) 0.4981(6) 0.050(3) Uani 1 1 d . . . . .
C155 C -0.0113(13) 0.3386(11) 0.5032(7) 0.061(5) Uani 1 1 d . . . . .
H155 H -0.0136 0.3022 0.5241 0.074 Uiso 1 1 calc R U . . .
C156 C -0.0951(16) 0.3333(14) 0.4757(9) 0.083(8) Uani 1 1 d . . . . .
H156 H -0.1548 0.2935 0.4796 0.099 Uiso 1 1 calc R U . . .
N161 N 0.1961(12) 0.2205(11) 0.6868(5) 0.060(4) Uani 1 1 d . . . . .
C162 C 0.2676(16) 0.2830(13) 0.6899(7) 0.066(5) Uani 1 1 d . . . . .
H162 H 0.3122 0.2977 0.7165 0.079 Uiso 1 1 calc R U . . .
C163 C 0.2861(17) 0.3324(14) 0.6571(8) 0.074(6) Uani 1 1 d . . . . .
H163 H 0.3405 0.3810 0.6615 0.088 Uiso 1 1 calc R U . . .
C164 C 0.2214(11) 0.3089(9) 0.6160(6) 0.049(3) Uani 1 1 d . . . . .
C165 C 0.1414(14) 0.2397(12) 0.6128(6) 0.062(5) Uani 1 1 d . . . . .
H165 H 0.0948 0.2227 0.5869 0.074 Uiso 1 1 calc R U . . .
C166 C 0.1310(14) 0.1955(13) 0.6486(6) 0.067(5) Uani 1 1 d . . . . .
H166 H 0.0774 0.1467 0.6465 0.081 Uiso 1 1 calc R U . . .
C171 C 0.3216(11) 0.4650(9) 0.5483(6) 0.045(3) Uani 1 1 d . . . . .
N172 N 0.2483(10) 0.4626(8) 0.5206(5) 0.051(3) Uani 1 1 d . . . . .
C173 C 0.1627(12) 0.4037(10) 0.5259(6) 0.054(4) Uani 1 1 d . . . . .
N174 N 0.1532(10) 0.3527(8) 0.5542(5) 0.050(3) Uani 1 1 d . . . . .
C175 C 0.2338(12) 0.3614(9) 0.5807(6) 0.051(4) Uani 1 1 d . . . . .
N176 N 0.3193(10) 0.4153(8) 0.5784(5) 0.051(3) Uani 1 1 d . . . . .
N201 N -0.1821(11) 0.2720(10) 0.3533(6) 0.063(4) Uani 1 1 d . . . . .
C202 C -0.2493(14) 0.2069(14) 0.3290(8) 0.072(5) Uani 1 1 d . . . . .
H202 H -0.3138 0.1903 0.3365 0.086 Uiso 1 1 calc R U . . .
C203 C -0.2255(15) 0.1627(14) 0.2922(8) 0.075(6) Uani 1 1 d . . . . .
H203 H -0.2750 0.1191 0.2739 0.090 Uiso 1 1 calc R U . . .
C204 C -0.1324(11) 0.1819(11) 0.2828(6) 0.052(4) Uani 1 1 d . . . . .
C205 C -0.0650(14) 0.2518(17) 0.3075(10) 0.096(9) Uani 1 1 d . . . . .
H205 H -0.0003 0.2706 0.3001 0.115 Uiso 1 1 calc R U . . .
C206 C -0.0915(15) 0.2927(19) 0.3419(9) 0.099(10) Uani 1 1 d . . . . .
H206 H -0.0434 0.3388 0.3590 0.119 Uiso 1 1 calc R U . . .
N211 N -0.3549(15) -0.1234(11) 0.0838(9) 0.092(7) Uani 1 1 d . . . . .
C212 C -0.2652(17) -0.1237(13) 0.0864(10) 0.084(8) Uani 1 1 d . . . . .
H212 H -0.2499 -0.1598 0.0649 0.101 Uiso 1 1 calc R U . . .
C213 C -0.1913(14) -0.0720(11) 0.1201(8) 0.066(5) Uani 1 1 d . . . . .
H213 H -0.1280 -0.0739 0.1219 0.079 Uiso 1 1 calc R U . . .
C214 C -0.2153(14) -0.0184(14) 0.1504(7) 0.066(5) Uani 1 1 d . . . . .
C215 C -0.3108(15) -0.0182(14) 0.1480(10) 0.080(6) Uani 1 1 d . . . . .
H215 H -0.3283 0.0180 0.1684 0.097 Uiso 1 1 calc R U . . .
C216 C -0.3777(17) -0.0729(15) 0.1146(10) 0.085(7) Uani 1 1 d . . . . .
H216 H -0.4427 -0.0751 0.1132 0.102 Uiso 1 1 calc R U . . .
N221 N 0.3140(10) 0.1570(11) 0.2098(6) 0.063(4) Uani 1 1 d . . . . .
C222 C 0.2512(13) 0.0997(13) 0.1804(7) 0.060(4) Uani 1 1 d . . . . .
H222 H 0.2738 0.0660 0.1607 0.072 Uiso 1 1 calc R U . . .
C223 C 0.1530(14) 0.0867(13) 0.1768(7) 0.063(4) Uani 1 1 d . . . . .
H223 H 0.1098 0.0465 0.1542 0.076 Uiso 1 1 calc R U . . .
C224 C 0.1200(12) 0.1315(11) 0.2057(6) 0.053(4) Uani 1 1 d . . . . .
C225 C 0.1869(13) 0.1977(13) 0.2368(7) 0.062(4) Uani 1 1 d . . . . .
H225 H 0.1666 0.2331 0.2565 0.075 Uiso 1 1 calc R U . . .
C226 C 0.2826(12) 0.2060(13) 0.2360(7) 0.063(5) Uani 1 1 d . . . . .
H226 H 0.3293 0.2499 0.2554 0.076 Uiso 1 1 calc R U . . .
C231 C -0.1035(11) 0.1377(10) 0.2454(6) 0.052(4) Uani 1 1 d . . . . .
N232 N -0.0095(10) 0.1602(10) 0.2408(5) 0.057(3) Uani 1 1 d . . . . .
C233 C 0.0146(13) 0.1160(11) 0.2088(5) 0.053(4) Uani 1 1 d . . . . .
N234 N -0.0479(10) 0.0565(10) 0.1778(5) 0.054(3) Uani 1 1 d . . . . .
C235 C -0.1424(13) 0.0401(12) 0.1843(6) 0.057(4) Uani 1 1 d . . . . .
N236 N -0.1724(10) 0.0793(10) 0.2182(5) 0.057(4) Uani 1 1 d . . . . .
N241 N 0.5130(11) 0.2438(14) 0.1677(6) 0.076(5) Uani 1 1 d . . . . .
C242 C 0.583(2) 0.2322(18) 0.1419(12) 0.097(10) Uani 1 1 d . . . . .
H242 H 0.6031 0.1884 0.1457 0.117 Uiso 1 1 calc R U . . .
C243 C 0.6226(19) 0.2794(17) 0.1121(11) 0.096(9) Uani 1 1 d . . . . .
H243 H 0.6745 0.2723 0.0972 0.115 Uiso 1 1 calc R U . . .
C244 C 0.5882(12) 0.3387(11) 0.1030(6) 0.057(4) Uani 1 1 d . . . . .
C245 C 0.5202(16) 0.3494(13) 0.1277(7) 0.071(6) Uani 1 1 d . . . . .
H245 H 0.4973 0.3917 0.1232 0.085 Uiso 1 1 calc R U . . .
C246 C 0.4832(19) 0.3017(14) 0.1586(8) 0.079(7) Uani 1 1 d . . . . .
H246 H 0.4334 0.3105 0.1745 0.095 Uiso 1 1 calc R U . . .
N251 N 0.9624(9) 0.3827(9) -0.0518(4) 0.048(3) Uani 1 1 d . . . . .
C252 C 0.9385(13) 0.4466(12) -0.0553(6) 0.059(4) Uani 1 1 d . . . . .
H252 H 0.9729 0.4834 -0.0741 0.071 Uiso 1 1 calc R U . . .
C253 C 0.8685(13) 0.4626(11) -0.0339(6) 0.056(4) Uani 1 1 d . . . . .
H253 H 0.8542 0.5094 -0.0375 0.068 Uiso 1 1 calc R U . . .
C254 C 0.8182(12) 0.4097(10) -0.0067(5) 0.053(4) Uani 1 1 d . . . . .
C255 C 0.8444(13) 0.3450(12) -0.0007(6) 0.056(4) Uani 1 1 d . . . . .
H255 H 0.8135 0.3092 0.0193 0.067 Uiso 1 1 calc R U . . .
C256 C 0.9165(11) 0.3327(11) -0.0241(5) 0.049(3) Uani 1 1 d . . . . .
H256 H 0.9340 0.2874 -0.0205 0.058 Uiso 1 1 calc R U . . .
N261 N 0.5771(16) 0.7060(12) 0.0249(11) 0.095(8) Uani 1 1 d . . . . .
C262 C 0.563(3) 0.6695(19) 0.0612(19) 0.15(2) Uani 1 1 d . . . . .
H262 H 0.5382 0.6927 0.0856 0.181 Uiso 1 1 calc R U . . .
C263 C 0.582(3) 0.5966(19) 0.0663(16) 0.137(17) Uani 1 1 d . . . . .
H263 H 0.5704 0.5706 0.0924 0.164 Uiso 1 1 calc R U . . .
C264 C 0.6179(13) 0.5694(11) 0.0283(8) 0.065(5) Uani 1 1 d . . . . .
C265 C 0.6342(16) 0.6099(12) -0.0075(8) 0.070(5) Uani 1 1 d . . . . .
H265 H 0.6602 0.5907 -0.0328 0.084 Uiso 1 1 calc R U . . .
C266 C 0.614(2) 0.6777(13) -0.0074(10) 0.091(9) Uani 1 1 d . . . . .
H266 H 0.6268 0.7056 -0.0327 0.110 Uiso 1 1 calc R U . . .
C271 C 0.6325(11) 0.3905(11) 0.0692(5) 0.053(4) Uani 1 1 d . . . . .
N272 N 0.7013(9) 0.3736(9) 0.0467(5) 0.052(3) Uani 1 1 d . . . . .
C273 C 0.7394(11) 0.4237(10) 0.0178(5) 0.047(3) Uani 1 1 d . . . . .
N274 N 0.7134(9) 0.4852(8) 0.0093(4) 0.048(3) Uani 1 1 d . . . . .
C275 C 0.6465(11) 0.4969(9) 0.0350(6) 0.048(3) Uani 1 1 d . . . . .
N276 N 0.6035(10) 0.4501(8) 0.0646(5) 0.056(4) Uani 1 1 d . . . . .
I11A I 1.1267(5) 1.2730(8) 0.9496(3) 0.0534(14) Uani 0.60(4) 1 d . . P A 1
I12A I 1.1401(5) 1.4744(8) 0.8668(2) 0.0527(15) Uani 0.60(4) 1 d . . P A 1
I21A I 0.7402(5) 0.8193(5) 0.4906(2) 0.070(2) Uani 0.49(4) 1 d . U P B 1
I22A I 0.8390(4) 0.7001(3) 0.6014(2) 0.078(3) Uani 0.49(4) 1 d . U P B 1
I31A I 0.2125(4) 1.2671(4) 0.81201(17) 0.0737(15) Uani 0.68(3) 1 d . . P C 1
I32A I 0.0215(3) 1.0425(3) 0.72232(13) 0.0600(12) Uani 0.68(3) 1 d . . P C 1
Zn5A Zn -0.4335(12) -0.1795(14) 0.0182(6) 0.076(4) Uani 0.36(2) 1 d D . P D 1
I51A I -0.6045(5) -0.1984(9) 0.0375(8) 0.113(5) Uani 0.36(2) 1 d D . P D 1
I52A I -0.3509(13) -0.1152(4) -0.0475(3) 0.093(3) Uani 0.36(2) 1 d D . P D 1
I11B I 1.1195(11) 1.2483(14) 0.9525(4) 0.059(2) Uani 0.40(4) 1 d . . P A 2
I12B I 1.1380(9) 1.4507(12) 0.8700(5) 0.069(3) Uani 0.40(4) 1 d . . P A 2
I21B I 0.7433(10) 0.8105(9) 0.4899(4) 0.140(6) Uani 0.51(4) 1 d . U P B 2
I22B I 0.8398(5) 0.7025(5) 0.6008(3) 0.160(8) Uani 0.51(4) 1 d . U P B 2
I31B I 0.186(2) 1.231(3) 0.8111(6) 0.121(7) Uani 0.32(3) 1 d . . P C 2
I32B I 0.0190(7) 1.015(2) 0.7092(13) 0.118(8) Uani 0.32(3) 1 d . . P C 2
Zn5B Zn -0.4576(15) -0.1886(14) 0.0309(8) 0.085(10) Uani 0.32(3) 1 d D . P D 2
I51B I -0.6164(5) -0.2199(5) 0.0658(6) 0.088(7) Uani 0.32(3) 1 d D . P D 2
I52B I -0.4100(14) -0.1230(5) -0.0390(3) 0.087(7) Uani 0.32(3) 1 d D . P D 2
C301 C -0.028(2) 0.558(2) 0.2803(10) 0.125(11) Uani 1 1 d D U . . .
C302 C -0.0711(19) 0.622(2) 0.2976(13) 0.128(14) Uani 1 1 d D . . . .
H302 H -0.1414 0.6142 0.2966 0.154 Uiso 1 1 calc R U . . .
C303 C 0.004(3) 0.645(2) 0.3421(11) 0.135(16) Uani 1 1 d D . . . .
H303 H -0.0084 0.6578 0.3741 0.162 Uiso 1 1 calc R U . . .
C304 C 0.044(3) 0.578(2) 0.3222(12) 0.126(13) Uani 1 1 d D . . . .
H304 H 0.0580 0.5375 0.3394 0.151 Uiso 1 1 calc R U . . .
C305 C 0.117(3) 0.637(3) 0.2980(14) 0.22(4) Uani 1 1 d D . . . .
H305 H 0.1866 0.6446 0.2991 0.263 Uiso 1 1 calc R U . . .
C306 C 0.051(3) 0.617(3) 0.2561(13) 0.19(3) Uani 1 1 d D . . . .
H306 H 0.0678 0.6036 0.2250 0.229 Uiso 1 1 calc R U . . .
C307 C 0.004(2) 0.676(3) 0.2695(14) 0.17(2) Uani 1 1 d D . . . .
H307 H -0.0086 0.7140 0.2499 0.199 Uiso 1 1 calc R U . . .
C308 C 0.079(2) 0.703(2) 0.3151(12) 0.124(14) Uani 1 1 d D . . . .
C309 C -0.076(2) 0.471(3) 0.2595(12) 0.136(11) Uani 1 1 d D U . . .
O310 O -0.1667(19) 0.456(2) 0.2411(8) 0.147(10) Uani 1 1 d D U . . .
O311 O -0.042(3) 0.421(2) 0.2565(15) 0.217(18) Uani 1 1 d D U . . .
C312 C -0.220(2) 0.367(3) 0.2179(13) 0.141(17) Uani 1 1 d D . . . .
H31A H -0.2853 0.3609 0.2053 0.212 Uiso 1 1 calc R U . . .
H31B H -0.1842 0.3545 0.1934 0.212 Uiso 1 1 calc R U . . .
H31C H -0.2240 0.3309 0.2403 0.212 Uiso 1 1 calc R U . . .
C313 C 0.139(2) 0.791(3) 0.3387(13) 0.16(3) Uani 1 1 d D . . . .
O314 O 0.096(2) 0.8186(19) 0.3680(13) 0.19(2) Uani 1 1 d D . . . .
O315 O 0.2181(17) 0.824(2) 0.3271(12) 0.20(2) Uani 1 1 d D . . . .
C316 C 0.159(4) 0.901(2) 0.3893(19) 0.24(4) Uani 1 1 d D . . . .
H31D H 0.1248 0.9220 0.4119 0.354 Uiso 1 1 calc R U . . .
H31E H 0.2184 0.8990 0.4041 0.354 Uiso 1 1 calc R U . . .
H31F H 0.1740 0.9360 0.3659 0.354 Uiso 1 1 calc R U . . .
C401 C -0.056(5) 0.266(3) 0.1186(17) 0.106(13) Uani 0.55(3) 1 d D U P E 2
C402 C 0.013(4) 0.307(3) 0.1650(15) 0.109(13) Uani 0.55(3) 1 d D U P E 2
H402 H -0.0063 0.2984 0.1961 0.130 Uiso 0.55(3) 1 calc R U P E 2
C403 C 0.045(5) 0.386(3) 0.1483(16) 0.124(15) Uani 0.55(3) 1 d D U P E 2
H403 H 0.0501 0.4367 0.1683 0.149 Uiso 0.55(3) 1 calc R U P E 2
C404 C -0.032(5) 0.352(3) 0.1034(17) 0.117(14) Uani 0.55(3) 1 d D U P E 2
H404 H -0.0782 0.3765 0.0909 0.141 Uiso 0.55(3) 1 calc R U P E 2
C405 C 0.062(5) 0.339(3) 0.0806(16) 0.112(14) Uani 0.55(3) 1 d D U P E 2
H405 H 0.0779 0.3505 0.0495 0.134 Uiso 0.55(3) 1 calc R U P E 2
C406 C 0.034(5) 0.255(3) 0.0948(19) 0.116(14) Uani 0.55(3) 1 d D U P E 2
H406 H 0.0332 0.2055 0.0752 0.139 Uiso 0.55(3) 1 calc R U P E 2
C407 C 0.099(4) 0.293(3) 0.1455(18) 0.108(13) Uani 0.55(3) 1 d D U P E 2
H407 H 0.1411 0.2681 0.1608 0.130 Uiso 0.55(3) 1 calc R U P E 2
C408 C 0.138(5) 0.377(4) 0.1256(18) 0.126(14) Uani 0.55(3) 1 d D U P E 2
C409 C -0.156(6) 0.207(3) 0.1148(18) 0.110(13) Uani 0.55(3) 1 d D U P E 2
O410 O -0.195(5) 0.192(3) 0.0722(15) 0.138(16) Uani 0.55(3) 1 d D U P E 2
O411 O -0.185(5) 0.173(3) 0.1420(16) 0.16(2) Uani 0.55(3) 1 d D U P E 2
C412 C -0.283(6) 0.122(3) 0.064(2) 0.12(2) Uani 0.55(3) 1 d D U P E 2
H41A H -0.3092 0.1136 0.0321 0.176 Uiso 0.55(3) 1 calc R U P E 2
H41B H -0.2685 0.0751 0.0707 0.176 Uiso 0.55(3) 1 calc R U P E 2
H41C H -0.3301 0.1309 0.0835 0.176 Uiso 0.55(3) 1 calc R U P E 2
C413 C 0.239(5) 0.433(5) 0.127(3) 0.15(2) Uani 0.55(3) 1 d D U P E 2
O414 O 0.246(3) 0.505(3) 0.119(2) 0.17(2) Uani 0.55(3) 1 d D U P E 2
O415 O 0.310(4) 0.405(5) 0.125(3) 0.21(3) Uani 0.55(3) 1 d D U P E 2
C416 C 0.348(4) 0.565(5) 0.120(2) 0.16(3) Uani 0.55(3) 1 d D U P E 2
H41D H 0.3449 0.6164 0.1127 0.237 Uiso 0.55(3) 1 calc R U P E 2
H41E H 0.3835 0.5736 0.1496 0.237 Uiso 0.55(3) 1 calc R U P E 2
H41F H 0.3820 0.5446 0.0968 0.237 Uiso 0.55(3) 1 calc R U P E 2
C501 C 0.400(3) 0.525(3) 0.2863(15) 0.171(15) Uani 0.646(17) 1 d D U P F 1
C502 C 0.446(3) 0.606(3) 0.3194(16) 0.163(16) Uani 0.646(17) 1 d D U P F 1
H502 H 0.5130 0.6455 0.3204 0.195 Uiso 0.646(17) 1 calc R U P F 1
C503 C 0.402(3) 0.557(3) 0.3590(15) 0.163(16) Uani 0.646(17) 1 d D U P F 1
H503 H 0.4342 0.5621 0.3901 0.195 Uiso 0.646(17) 1 calc R U P F 1
C504 C 0.357(4) 0.477(3) 0.3229(17) 0.171(16) Uani 0.646(17) 1 d D U P F 1
H504 H 0.3588 0.4226 0.3270 0.205 Uiso 0.646(17) 1 calc R U P F 1
C505 C 0.266(3) 0.496(3) 0.3136(18) 0.176(17) Uani 0.646(17) 1 d D U P F 1
H505 H 0.1993 0.4563 0.3128 0.211 Uiso 0.646(17) 1 calc R U P F 1
C506 C 0.304(3) 0.538(4) 0.2754(15) 0.161(16) Uani 0.646(17) 1 d D U P F 1
H506 H 0.2679 0.5277 0.2445 0.194 Uiso 0.646(17) 1 calc R U P F 1
C507 C 0.350(3) 0.618(3) 0.3042(17) 0.163(16) Uani 0.646(17) 1 d D U P F 1
H507 H 0.3443 0.6699 0.2971 0.195 Uiso 0.646(17) 1 calc R U P F 1
C508 C 0.308(3) 0.574(3) 0.3462(15) 0.168(15) Uani 0.646(17) 1 d D U P F 1
C509 C 0.453(3) 0.490(4) 0.2528(19) 0.196(19) Uani 0.646(17) 1 d D U P F 1
O510 O 0.548(2) 0.521(3) 0.2668(17) 0.20(2) Uani 0.646(17) 1 d D U P F 1
O511 O 0.420(3) 0.436(3) 0.223(2) 0.23(3) Uani 0.646(17) 1 d D U P F 1
C512 C 0.619(3) 0.501(4) 0.235(2) 0.20(3) Uani 0.646(17) 1 d D U P F 1
H51A H 0.6850 0.5276 0.2500 0.305 Uiso 0.646(17) 1 calc R U P F 1
H51B H 0.6031 0.4430 0.2300 0.305 Uiso 0.646(17) 1 calc R U P F 1
H51C H 0.6124 0.5206 0.2065 0.305 Uiso 0.646(17) 1 calc R U P F 1
C513 C 0.260(4) 0.604(4) 0.3868(15) 0.181(18) Uani 0.646(17) 1 d D U P F 1
O514 O 0.272(5) 0.679(3) 0.3900(16) 0.192(18) Uani 0.646(17) 1 d D U P F 1
O515 O 0.263(7) 0.572(4) 0.4201(18) 0.30(4) Uani 0.646(17) 1 d D U P F 1
C516 C 0.213(7) 0.696(5) 0.426(3) 0.22(3) Uani 0.646(17) 1 d D U P F 1
H51D H 0.2205 0.7532 0.4295 0.332 Uiso 0.646(17) 1 calc R U P F 1
H51E H 0.1451 0.6630 0.4176 0.332 Uiso 0.646(17) 1 calc R U P F 1
H51F H 0.2360 0.6840 0.4548 0.332 Uiso 0.646(17) 1 calc R U P F 1
C601 C -0.063(4) 0.035(3) -0.0235(14) 0.108(12) Uani 0.5 1 d D U P G -1
C602 C 0.003(4) -0.011(3) -0.0404(12) 0.111(14) Uani 0.5 1 d D U P G -1
H602 H 0.0163 -0.0227 -0.0724 0.133 Uiso 0.5 1 calc R U P G -1
C603 C -0.046(4) -0.076(3) -0.0086(15) 0.116(14) Uani 0.5 1 d D U P G -1
H603 H -0.0670 -0.1357 -0.0162 0.140 Uiso 0.5 1 calc R U P G -1
C604 C -0.112(4) -0.025(3) 0.0067(18) 0.130(15) Uani 0.5 1 d D U P G -1
H604 H -0.1825 -0.0475 0.0091 0.156 Uiso 0.5 1 calc R U P G -1
C605 C -0.034(5) 0.023(3) 0.0449(17) 0.119(15) Uani 0.5 1 d D U P G -1
H605 H -0.0471 0.0339 0.0770 0.143 Uiso 0.5 1 calc R U P G -1
C606 C 0.010(4) 0.087(3) 0.0176(14) 0.119(14) Uani 0.5 1 d D U P G -1
H606 H 0.0260 0.1455 0.0274 0.142 Uiso 0.5 1 calc R U P G -1
C607 C 0.077(4) 0.048(3) -0.0008(14) 0.123(15) Uani 0.5 1 d D U P G -1
H607 H 0.1479 0.0764 -0.0026 0.148 Uiso 0.5 1 calc R U P G -1
C608 C 0.033(4) -0.020(3) 0.0302(13) 0.121(15) Uani 0.5 1 d D U P G -1
C609 C -0.124(4) 0.066(4) -0.0535(17) 0.136(17) Uani 0.5 1 d D U P G -1
O610 O -0.180(5) 0.097(5) -0.0301(18) 0.17(2) Uani 0.5 1 d D U P G -1
O611 O -0.143(4) 0.048(3) -0.0931(14) 0.13(2) Uani 0.5 1 d D U P G -1
C612 C -0.262(6) 0.107(7) -0.062(3) 0.17(3) Uani 0.5 1 d D U P G -1
H61A H -0.3015 0.1297 -0.0430 0.248 Uiso 0.5 1 calc R U P G -1
H61B H -0.2338 0.1427 -0.0832 0.248 Uiso 0.5 1 calc R U P G -1
H61C H -0.3036 0.0542 -0.0780 0.248 Uiso 0.5 1 calc R U P G -1
C613 C 0.088(5) -0.061(3) 0.0599(12) 0.117(16) Uani 0.5 1 d D U P G -1
O614 O 0.140(4) -0.094(2) 0.0383(12) 0.119(16) Uani 0.5 1 d D U P G -1
O615 O 0.078(4) -0.056(3) 0.0998(9) 0.123(17) Uani 0.5 1 d D U P G -1
C616 C 0.203(6) -0.113(5) 0.073(2) 0.14(2) Uani 0.5 1 d D U P G -1
H61D H 0.2435 -0.1388 0.0571 0.213 Uiso 0.5 1 calc R U P G -1
H61E H 0.2441 -0.0635 0.0920 0.213 Uiso 0.5 1 calc R U P G -1
H61F H 0.1626 -0.1499 0.0914 0.213 Uiso 0.5 1 calc R U P G -1
C701 C 0.022(5) 0.297(3) 0.1254(15) 0.091(12) Uani 0.45(3) 1 d D U P E 1
C702 C 0.077(4) 0.362(3) 0.1689(13) 0.092(12) Uani 0.45(3) 1 d D U P E 1
H702 H 0.0510 0.3659 0.1988 0.111 Uiso 0.45(3) 1 calc R U P E 1
C703 C 0.104(5) 0.427(3) 0.1401(16) 0.091(12) Uani 0.45(3) 1 d D U P E 1
H703 H 0.0967 0.4801 0.1499 0.109 Uiso 0.45(3) 1 calc R U P E 1
C704 C 0.041(5) 0.368(3) 0.0954(15) 0.091(13) Uani 0.45(3) 1 d D U P E 1
H704 H -0.0063 0.3773 0.0734 0.109 Uiso 0.45(3) 1 calc R U P E 1
C705 C 0.146(5) 0.358(3) 0.0866(14) 0.095(13) Uani 0.45(3) 1 d D U P E 1
H705 H 0.1695 0.3559 0.0560 0.115 Uiso 0.45(3) 1 calc R U P E 1
C706 C 0.123(5) 0.288(3) 0.1143(17) 0.099(13) Uani 0.45(3) 1 d D U P E 1
H706 H 0.1330 0.2363 0.1053 0.118 Uiso 0.45(3) 1 calc R U P E 1
C707 C 0.174(4) 0.352(3) 0.1619(18) 0.108(14) Uani 0.45(3) 1 d D U P E 1
H707 H 0.2172 0.3433 0.1861 0.130 Uiso 0.45(3) 1 calc R U P E 1
C708 C 0.208(5) 0.422(4) 0.1299(18) 0.096(13) Uani 0.45(3) 1 d D U P E 1
C709 C -0.075(7) 0.235(4) 0.1235(18) 0.109(16) Uani 0.45(3) 1 d D U P E 1
O710 O -0.109(5) 0.205(3) 0.0805(12) 0.118(15) Uani 0.45(3) 1 d D U P E 1
O711 O -0.106(5) 0.208(3) 0.1529(14) 0.13(2) Uani 0.45(3) 1 d D U P E 1
C712 C -0.198(6) 0.137(5) 0.076(2) 0.12(2) Uani 0.45(3) 1 d D U P E 1
H71A H -0.2200 0.1176 0.0436 0.185 Uiso 0.45(3) 1 calc R U P E 1
H71B H -0.1875 0.0944 0.0905 0.185 Uiso 0.45(3) 1 calc R U P E 1
H71C H -0.2472 0.1537 0.0903 0.185 Uiso 0.45(3) 1 calc R U P E 1
C713 C 0.303(5) 0.487(4) 0.133(2) 0.116(17) Uani 0.45(3) 1 d D U P E 1
O714 O 0.317(4) 0.549(3) 0.1639(17) 0.123(17) Uani 0.45(3) 1 d D U P E 1
O715 O 0.376(4) 0.474(4) 0.114(2) 0.14(2) Uani 0.45(3) 1 d D U P E 1
C716 C 0.420(6) 0.610(5) 0.174(4) 0.19(4) Uani 0.45(3) 1 d D U P E 1
H71D H 0.4221 0.6538 0.1970 0.284 Uiso 0.45(3) 1 calc R U P E 1
H71E H 0.4634 0.5835 0.1839 0.284 Uiso 0.45(3) 1 calc R U P E 1
H71F H 0.4403 0.6317 0.1457 0.284 Uiso 0.45(3) 1 calc R U P E 1
C90A C 0.544(8) 1.078(5) 0.504(3) 0.22(3) Uani 0.5 1 d D U P H -1
H90A H 0.6133 1.0925 0.5153 0.265 Uiso 0.5 1 calc R U P H -1
H90B H 0.5385 1.1170 0.4845 0.265 Uiso 0.5 1 calc R U P H -1
C91A C 0.504(8) 0.992(5) 0.478(2) 0.22(3) Uani 0.5 1 d D U P H -1
H91A H 0.4337 0.9757 0.4687 0.262 Uiso 0.5 1 calc R U P H -1
H91B H 0.5368 0.9889 0.4502 0.262 Uiso 0.5 1 calc R U P H -1
C92A C 0.523(8) 0.937(5) 0.510(3) 0.22(3) Uani 0.5 1 d D U P H -1
H92A H 0.5934 0.9549 0.5197 0.263 Uiso 0.5 1 calc R U P H -1
H92B H 0.5022 0.8811 0.4939 0.263 Uiso 0.5 1 calc R U P H -1
C93A C 0.468(8) 0.940(5) 0.551(3) 0.25(3) Uani 0.5 1 d D U P H -1
H93A H 0.4779 0.9031 0.5716 0.298 Uiso 0.5 1 calc R U P H -1
H93B H 0.3975 0.9219 0.5414 0.298 Uiso 0.5 1 calc R U P H -1
C94A C 0.503(9) 1.026(6) 0.577(2) 0.24(3) Uani 0.5 1 d D U P H -1
H94A H 0.4665 1.0282 0.6038 0.292 Uiso 0.5 1 calc R U P H -1
H94B H 0.5722 1.0438 0.5881 0.292 Uiso 0.5 1 calc R U P H -1
C95A C 0.486(8) 1.082(5) 0.545(3) 0.23(3) Uani 0.5 1 d D U P H -1
H95A H 0.5073 1.1377 0.5612 0.277 Uiso 0.5 1 calc R U P H -1
H95B H 0.4163 1.0647 0.5344 0.277 Uiso 0.5 1 calc R U P H -1
C90B C 0.029(4) 0.933(3) 0.5963(16) 0.144(18) Uani 0.60(4) 1 d D U P I 2
H90C H 0.0123 0.9721 0.6177 0.173 Uiso 0.60(4) 1 calc R U P I 2
H90D H -0.0146 0.8785 0.5990 0.173 Uiso 0.60(4) 1 calc R U P I 2
C91B C 0.135(4) 0.942(3) 0.6076(16) 0.137(17) Uani 0.60(4) 1 d D U P I 2
H91C H 0.1782 0.9967 0.6043 0.164 Uiso 0.60(4) 1 calc R U P I 2
H91D H 0.1459 0.9334 0.6393 0.164 Uiso 0.60(4) 1 calc R U P I 2
C92B C 0.158(5) 0.879(4) 0.575(2) 0.152(19) Uani 0.60(4) 1 d D U P I 2
H92C H 0.1158 0.8246 0.5789 0.183 Uiso 0.60(4) 1 calc R U P I 2
H92D H 0.2260 0.8841 0.5823 0.183 Uiso 0.60(4) 1 calc R U P I 2
C93B C 0.142(4) 0.893(4) 0.5258(18) 0.142(18) Uani 0.60(4) 1 d D U P I 2
H93C H 0.1854 0.9472 0.5217 0.171 Uiso 0.60(4) 1 calc R U P I 2
H93D H 0.1565 0.8527 0.5048 0.171 Uiso 0.60(4) 1 calc R U P I 2
C94B C 0.036(4) 0.885(4) 0.5154(16) 0.139(17) Uani 0.60(4) 1 d D U P I 2
H94C H -0.0071 0.8314 0.5199 0.166 Uiso 0.60(4) 1 calc R U P I 2
H94D H 0.0240 0.8921 0.4835 0.166 Uiso 0.60(4) 1 calc R U P I 2
C95B C 0.016(4) 0.951(3) 0.5475(17) 0.137(18) Uani 0.60(4) 1 d D U P I 2
H95C H 0.0617 1.0046 0.5444 0.165 Uiso 0.60(4) 1 calc R U P I 2
H95D H -0.0506 0.9489 0.5398 0.165 Uiso 0.60(4) 1 calc R U P I 2
C90E C 0.383(10) 0.662(6) 0.402(5) 0.22(4) Uani 0.354(17) 1 d D U P F 2
H90G H 0.4251 0.6540 0.4270 0.259 Uiso 0.354(17) 1 calc R U P F 2
H90H H 0.3295 0.6104 0.3921 0.259 Uiso 0.354(17) 1 calc R U P F 2
C91E C 0.442(10) 0.688(8) 0.363(4) 0.22(4) Uani 0.354(17) 1 d D U P F 2
H91G H 0.4607 0.6436 0.3486 0.259 Uiso 0.354(17) 1 calc R U P F 2
H91H H 0.4021 0.7015 0.3394 0.259 Uiso 0.354(17) 1 calc R U P F 2
C92E C 0.533(7) 0.762(9) 0.380(5) 0.20(4) Uani 0.354(17) 1 d D U P F 2
H92G H 0.5625 0.7864 0.3536 0.239 Uiso 0.354(17) 1 calc R U P F 2
H92H H 0.5814 0.7454 0.3963 0.239 Uiso 0.354(17) 1 calc R U P F 2
C93E C 0.507(8) 0.824(7) 0.411(4) 0.20(4) Uani 0.354(17) 1 d D U P F 2
H93G H 0.5436 0.8791 0.4051 0.239 Uiso 0.354(17) 1 calc R U P F 2
H93H H 0.5252 0.8212 0.4432 0.239 Uiso 0.354(17) 1 calc R U P F 2
C94E C 0.398(9) 0.806(7) 0.403(4) 0.22(4) Uani 0.354(17) 1 d D U P F 2
H94G H 0.3816 0.8506 0.4186 0.260 Uiso 0.354(17) 1 calc R U P F 2
H94H H 0.3788 0.8013 0.3698 0.260 Uiso 0.354(17) 1 calc R U P F 2
C95E C 0.343(9) 0.727(8) 0.420(5) 0.22(4) Uani 0.354(17) 1 d D U P F 2
H95G H 0.2733 0.7095 0.4091 0.264 Uiso 0.354(17) 1 calc R U P F 2
H95H H 0.3501 0.7357 0.4534 0.264 Uiso 0.354(17) 1 calc R U P F 2
C90D C 0.129(9) 0.955(7) 0.491(3) 0.23(4) Uani 0.40(4) 1 d D U P I 1
H90K H 0.1049 0.9365 0.4590 0.271 Uiso 0.40(4) 1 calc R U P I 1
H90L H 0.1790 1.0096 0.4942 0.271 Uiso 0.40(4) 1 calc R U P I 1
C91D C 0.046(7) 0.959(8) 0.519(3) 0.21(4) Uani 0.40(4) 1 d D U P I 1
H91K H -0.0106 0.9081 0.5100 0.255 Uiso 0.40(4) 1 calc R U P I 1
H91L H 0.0261 1.0038 0.5116 0.255 Uiso 0.40(4) 1 calc R U P I 1
C92D C 0.078(8) 0.970(7) 0.570(3) 0.19(3) Uani 0.40(4) 1 d D U P I 1
H92K H 0.0506 0.9185 0.5813 0.233 Uiso 0.40(4) 1 calc R U P I 1
H92L H 0.0543 1.0096 0.5862 0.233 Uiso 0.40(4) 1 calc R U P I 1
C93D C 0.189(8) 1.000(5) 0.577(3) 0.20(3) Uani 0.40(4) 1 d D U P I 1
H93K H 0.2113 1.0161 0.6100 0.240 Uiso 0.40(4) 1 calc R U P I 1
H93L H 0.2167 1.0479 0.5619 0.240 Uiso 0.40(4) 1 calc R U P I 1
C94D C 0.224(9) 0.932(8) 0.558(4) 0.22(4) Uani 0.40(4) 1 d D U P I 1
H94K H 0.2950 0.9539 0.5574 0.262 Uiso 0.40(4) 1 calc R U P I 1
H94L H 0.2079 0.8895 0.5771 0.262 Uiso 0.40(4) 1 calc R U P I 1
C95D C 0.175(10) 0.898(7) 0.509(4) 0.22(4) Uani 0.40(4) 1 d D U P I 1
H95K H 0.2226 0.8905 0.4892 0.265 Uiso 0.40(4) 1 calc R U P I 1
H95L H 0.1238 0.8445 0.5091 0.265 Uiso 0.40(4) 1 calc R U P I 1
Zn5C Zn -0.475(2) -0.2036(17) 0.0458(10) 0.096(8) Uani 0.316(16) 1 d . . P D 3
I51C I -0.6218(5) -0.2473(8) 0.0949(7) 0.101(5) Uani 0.316(16) 1 d . . P D 3
I52C I -0.4707(16) -0.1404(8) -0.0221(6) 0.124(6) Uani 0.316(16) 1 d . . P D 3
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
_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
6 0 -16 0.0812 5.9625 -0.2279 -15.8493 -0.2675 0.9006 0.3426
2 -7 17 0.0705 2.4557 -7.2271 17.0079 0.8936 -0.1993 -0.4672
-1 3 18 0.0415 -0.5598 3.2948 17.9966 0.6887 -0.6989 0.2758
-1 8 12 0.0497 -0.7404 7.8892 11.9896 0.4073 -0.6369 0.6658
4 -3 17 0.0798 3.9739 -3.4778 16.9998 0.9727 -0.1978 -0.0378
-1 -7 -12 0.0672 -1.2602 -6.8900 -11.9880 -0.5409 0.4814 -0.7045
-2 -7 16 0.0524 -1.7254 -7.1427 16.0142 0.5831 -0.4404 -0.7270
1 5 15 0.0564 0.8791 5.0786 14.9915 0.6489 -0.5555 0.5226
0 0 19 0.0418 -0.0127 -0.4838 19.0015 0.7838 -0.5978 -0.0237
-2 0 19 0.0478 -2.1284 -0.4288 19.0047 0.6474 -0.7364 -0.1535
5 6 8 0.0840 4.5197 5.7606 7.9845 0.5915 -0.1125 0.8075
-8 8 8 0.1021 -7.9442 7.9790 8.0005 -0.2211 -0.9780 0.2109
-8 -1 8 0.0859 -7.9223 -0.5463 8.0135 -0.1774 -0.7561 -0.5444
0 -10 1 0.0567 -0.2586 -10.3880 1.0163 0.0760 0.2197 -0.9375
0 10 -1 0.0530 0.2586 10.3880 -1.0163 -0.0760 -0.2197 0.9375
-5 5 -15 0.0997 -5.0807 5.4355 -15.4443 -0.9894 0.0255 0.1427
-3 3 -18 0.0723 -2.7402 2.8798 -18.2313 -0.9410 0.3327 0.0619
0 -1 -19 0.0481 -0.3922 -1.1737 -18.5939 -0.7850 0.6014 -0.1488
4 2 -18 0.0646 3.6269 2.3431 -17.8817 -0.5141 0.7479 0.4200
-2 5 17 0.0505 -1.8763 4.8670 16.5180 0.5354 -0.7775 0.3300
-5 10 -11 0.1134 -5.2209 9.6382 -10.6935 -0.8234 -0.2449 0.5118
8 -5 -8 0.1066 8.2895 -5.1464 -8.0054 0.2293 0.9271 0.0625
-2 -10 3 0.0646 -2.4320 -9.5554 2.8764 0.0086 -0.0023 -1.0000
7 -8 9 0.1043 7.0893 -7.5425 9.0008 0.8638 0.3659 -0.2086
0 0 -19 0.0456 -0.0465 0.1612 -19.1876 -0.7937 0.6083 -0.0089
1 8 11 0.0592 1.4255 7.8085 10.9863 0.5058 -0.4623 0.7955
1 3 -19 0.0583 0.7573 3.2614 -19.0819 -0.7527 0.5767 0.3176
3 0 -19 0.0567 3.3338 0.3750 -18.5857 -0.5523 0.8024 0.2259
3 -2 -18 0.0570 2.8299 -1.9117 -18.4221 -0.5668 0.8238 -0.0090
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 95.7(5) . 1_566
N101 Zn1 I12B 105.7(6) . .
N251 Zn1 I12B 109.8(6) 1_566 .
N101 Zn1 I11A 111.0(5) . .
N251 Zn1 I11A 106.8(4) 1_566 .
N101 Zn1 I12A 105.7(5) . .
N251 Zn1 I12A 104.4(5) 1_566 .
I11A Zn1 I12A 128.3(2) . .
N101 Zn1 I11B 105.1(6) . .
N251 Zn1 I11B 106.1(5) 1_566 .
I12B Zn1 I11B 129.2(4) . .
N111 Zn2 N141 100.6(6) . .
N111 Zn2 I21B 109.8(6) . .
N141 Zn2 I21B 107.9(6) . .
N111 Zn2 I22B 106.1(5) . .
N141 Zn2 I22B 106.1(5) . .
I21B Zn2 I22B 123.9(5) . .
N111 Zn2 I21A 106.0(5) . .
N141 Zn2 I21A 108.4(5) . .
N111 Zn2 I22A 106.2(5) . .
N141 Zn2 I22A 105.3(5) . .
I21A Zn2 I22A 127.3(3) . .
N161 Zn3 N121 97.5(6) 1_565 .
N161 Zn3 I31B 116.3(10) 1_565 .
N121 Zn3 I31B 109.5(7) . .
N161 Zn3 I32A 107.1(5) 1_565 .
N121 Zn3 I32A 112.9(5) . .
N161 Zn3 I31A 104.6(6) 1_565 .
N121 Zn3 I31A 107.3(5) . .
I32A Zn3 I31A 123.84(18) . .
N161 Zn3 I32B 104.1(7) 1_565 .
N121 Zn3 I32B 104.0(9) . .
I31B Zn3 I32B 122.0(5) . .
N201 Zn4 N151 97.1(6) . .
N201 Zn4 I41 103.5(5) . .
N151 Zn4 I41 109.2(4) . .
N201 Zn4 I42 107.3(5) . .
N151 Zn4 I42 107.1(5) . .
I41 Zn4 I42 128.19(10) . .
N241 Zn6 N221 103.4(7) . .
N241 Zn6 I61 108.5(5) . .
N221 Zn6 I61 105.9(5) . .
N241 Zn6 I62 104.1(6) . .
N221 Zn6 I62 107.8(5) . .
I61 Zn6 I62 125.19(14) . .
C102 N101 C106 117.8(14) . .
C102 N101 Zn1 119.1(12) . .
C106 N101 Zn1 123.0(12) . .
N101 C102 C103 124.2(18) . .
N101 C102 H102 117.9 . .
C103 C102 H102 117.9 . .
C102 C103 C104 117.9(17) . .
C102 C103 H103 121.1 . .
C104 C103 H103 121.1 . .
C103 C104 C105 118.3(15) . .
C103 C104 C131 121.4(15) . .
C105 C104 C131 120.2(15) . .
C106 C105 C104 116.6(16) . .
C106 C105 H105 121.7 . .
C104 C105 H105 121.7 . .
N101 C106 C105 124.8(16) . .
N101 C106 H106 117.6 . .
C105 C106 H106 117.6 . .
C116 N111 C112 118.8(16) . .
C116 N111 Zn2 119.4(13) . .
C112 N111 Zn2 121.6(12) . .
N111 C112 C113 120.6(18) . .
N111 C112 H112 119.7 . .
C113 C112 H112 119.7 . .
C112 C113 C114 121.0(17) . .
C112 C113 H113 119.5 . .
C114 C113 H113 119.5 . .
C115 C114 C113 116.4(16) . .
C115 C114 C133 122.8(15) . .
C113 C114 C133 120.8(15) . .
C116 C115 C114 120.4(17) . .
C116 C115 H115 119.8 . .
C114 C115 H115 119.8 . .
N111 C116 C115 122.8(18) . .
N111 C116 H116 118.6 . .
C115 C116 H116 118.6 . .
C126 N121 C122 119.5(16) . .
C126 N121 Zn3 123.5(13) . .
C122 N121 Zn3 116.4(14) . .
N121 C122 C123 122(2) . .
N121 C122 H122 119.2 . .
C123 C122 H122 119.2 . .
C124 C123 C122 118.9(19) . .
C124 C123 H123 120.6 . .
C122 C123 H123 120.6 . .
C125 C124 C123 118.6(17) . .
C125 C124 C135 122.0(16) . .
C123 C124 C135 119.4(15) . .
C124 C125 C126 120.0(18) . .
C124 C125 H125 120.0 . .
C126 C125 H125 120.0 . .
N121 C126 C125 121.3(18) . .
N121 C126 H126 119.3 . .
C125 C126 H126 119.3 . .
N132 C131 N136 125.0(14) . .
N132 C131 C104 120.2(14) . .
N136 C131 C104 114.7(14) . .
C131 N132 C133 115.1(14) . .
N132 C133 N134 125.5(15) . .
N132 C133 C114 116.3(14) . .
N134 C133 C114 118.1(14) . .
C135 N134 C133 113.8(13) . .
N134 C135 N136 127.1(15) . .
N134 C135 C124 119.1(13) . .
N136 C135 C124 113.8(14) . .
C135 N136 C131 112.8(14) . .
C142 N141 C146 121.5(15) . .
C142 N141 Zn2 123.6(13) . .
C146 N141 Zn2 114.8(13) . .
N141 C142 C143 119.8(17) . .
N141 C142 H142 120.1 . .
C143 C142 H142 120.1 . .
C144 C143 C142 121.1(16) . .
C144 C143 H143 119.5 . .
C142 C143 H143 119.5 . .
C143 C144 C145 117.7(15) . .
C143 C144 C171 123.4(15) . .
C145 C144 C171 118.7(17) . .
C144 C145 C146 119(2) . .
C144 C145 H145 120.4 . .
C146 C145 H145 120.4 . .
N141 C146 C145 120(2) . .
N141 C146 H146 119.8 . .
C145 C146 H146 119.8 . .
C156 N151 C152 117.8(16) . .
C156 N151 Zn4 117.4(12) . .
C152 N151 Zn4 124.3(12) . .
C153 C152 N151 122.5(16) . .
C153 C152 H152 118.8 . .
N151 C152 H152 118.8 . .
C152 C153 C154 120.9(16) . .
C152 C153 H153 119.6 . .
C154 C153 H153 119.6 . .
C153 C154 C155 117.9(16) . .
C153 C154 C173 125.5(16) . .
C155 C154 C173 116.6(16) . .
C156 C155 C154 117.2(17) . .
C156 C155 H155 121.4 . .
C154 C155 H155 121.4 . .
N151 C156 C155 123.6(19) . .
N151 C156 H156 118.2 . .
C155 C156 H156 118.2 . .
C162 N161 C166 120.4(16) . .
C162 N161 Zn3 118.0(13) . 1_545
C166 N161 Zn3 121.5(13) . 1_545
N161 C162 C163 123.6(18) . .
N161 C162 H162 118.2 . .
C163 C162 H162 118.2 . .
C162 C163 C164 118.6(19) . .
C162 C163 H163 120.7 . .
C164 C163 H163 120.7 . .
C165 C164 C163 117.6(17) . .
C165 C164 C175 120.8(15) . .
C163 C164 C175 121.2(16) . .
C164 C165 C166 117.9(17) . .
C164 C165 H165 121.0 . .
C166 C165 H165 121.0 . .
N161 C166 C165 121.8(17) . .
N161 C166 H166 119.1 . .
C165 C166 H166 119.1 . .
N172 C171 N176 126.1(14) . .
N172 C171 C144 118.2(14) . .
N176 C171 C144 115.6(14) . .
C171 N172 C173 113.6(15) . .
N174 C173 N172 124.8(17) . .
N174 C173 C154 118.2(15) . .
N172 C173 C154 117.0(16) . .
C173 N174 C175 115.7(14) . .
N176 C175 N174 124.6(15) . .
N176 C175 C164 119.4(15) . .
N174 C175 C164 115.9(14) . .
C175 N176 C171 115.1(14) . .
C202 N201 C206 117.6(18) . .
C202 N201 Zn4 121.9(13) . .
C206 N201 Zn4 119.8(15) . .
N201 C202 C203 120.8(18) . .
N201 C202 H202 119.6 . .
C203 C202 H202 119.6 . .
C204 C203 C202 120.6(18) . .
C204 C203 H203 119.7 . .
C202 C203 H203 119.7 . .
C203 C204 C205 116.8(17) . .
C203 C204 C231 122.9(17) . .
C205 C204 C231 119.9(16) . .
C206 C205 C204 120.0(19) . .
C206 C205 H205 120.0 . .
C204 C205 H205 120.0 . .
N201 C206 C205 124(2) . .
N201 C206 H206 118.1 . .
C205 C206 H206 118.1 . .
C212 N211 C216 119(2) . .
C212 N211 Zn5C 128.6(18) . .
C216 N211 Zn5C 111.3(18) . .
C212 N211 Zn5B 122.4(19) . .
C216 N211 Zn5B 118.1(16) . .
C212 N211 Zn5A 112(2) . .
C216 N211 Zn5A 126.3(16) . .
N211 C212 C213 122(2) . .
N211 C212 H212 118.8 . .
C213 C212 H212 118.8 . .
C214 C213 C212 117.4(19) . .
C214 C213 H213 121.3 . .
C212 C213 H213 121.3 . .
C213 C214 C215 120(2) . .
C213 C214 C235 121.0(17) . .
C215 C214 C235 119(2) . .
C216 C215 C214 117(2) . .
C216 C215 H215 121.4 . .
C214 C215 H215 121.4 . .
N211 C216 C215 123(2) . .
N211 C216 H216 118.4 . .
C215 C216 H216 118.4 . .
C222 N221 C226 118.5(16) . .
C222 N221 Zn6 122.4(14) . .
C226 N221 Zn6 119.1(13) . .
N221 C222 C223 122.4(19) . .
N221 C222 H222 118.8 . .
C223 C222 H222 118.8 . .
C224 C223 C222 119.2(19) . .
C224 C223 H223 120.4 . .
C222 C223 H223 120.4 . .
C223 C224 C225 119.9(17) . .
C223 C224 C233 123.8(16) . .
C225 C224 C233 116.3(16) . .
C226 C225 C224 115.0(18) . .
C226 C225 H225 122.5 . .
C224 C225 H225 122.5 . .
N221 C226 C225 124.5(18) . .
N221 C226 H226 117.8 . .
C225 C226 H226 117.8 . .
N236 C231 N232 124.7(17) . .
N236 C231 C204 118.0(15) . .
N232 C231 C204 117.3(15) . .
C233 N232 C231 115.8(16) . .
N232 C233 N234 125.6(17) . .
N232 C233 C224 118.4(15) . .
N234 C233 C224 116.0(16) . .
C233 N234 C235 113.9(16) . .
N236 C235 N234 123.8(17) . .
N236 C235 C214 118.3(16) . .
N234 C235 C214 117.7(17) . .
C231 N236 C235 115.9(15) . .
C246 N241 C242 115(2) . .
C246 N241 Zn6 122.7(14) . .
C242 N241 Zn6 121.8(18) . .
C243 C242 N241 123(2) . .
C243 C242 H242 118.4 . .
N241 C242 H242 118.4 . .
C242 C243 C244 119(2) . .
C242 C243 H243 120.3 . .
C244 C243 H243 120.3 . .
C245 C244 C243 117(2) . .
C245 C244 C271 123.8(19) . .
C243 C244 C271 118.8(16) . .
C244 C245 C246 122(2) . .
C244 C245 H245 119.2 . .
C246 C245 H245 119.2 . .
N241 C246 C245 123(2) . .
N241 C246 H246 118.6 . .
C245 C246 H246 118.6 . .
C252 N251 C256 117.8(14) . .
C252 N251 Zn1 124.2(12) . 1_544
C256 N251 Zn1 117.5(11) . 1_544
N251 C252 C253 124.1(19) . .
N251 C252 H252 118.0 . .
C253 C252 H252 118.0 . .
C252 C253 C254 118(2) . .
C252 C253 H253 120.8 . .
C254 C253 H253 120.8 . .
C255 C254 C253 118.8(17) . .
C255 C254 C273 120.0(17) . .
C253 C254 C273 121.1(17) . .
C254 C255 C256 118.9(18) . .
C254 C255 H255 120.6 . .
C256 C255 H255 120.6 . .
N251 C256 C255 121.9(17) . .
N251 C256 H256 119.1 . .
C255 C256 H256 119.1 . .
C266 N261 C262 118(2) . .
C266 N261 Zn5C 144(3) . 1_665
C262 N261 Zn5C 98(2) . 1_665
C266 N261 Zn5B 128(3) . 1_665
C262 N261 Zn5B 113(2) . 1_665
C266 N261 Zn5A 114(2) . 1_665
C262 N261 Zn5A 126(2) . 1_665
N261 C262 C263 125(3) . .
N261 C262 H262 117.6 . .
C263 C262 H262 117.6 . .
C264 C263 C262 112(3) . .
C264 C263 H263 124.1 . .
C262 C263 H263 124.1 . .
C265 C264 C263 121(2) . .
C265 C264 C275 125.9(19) . .
C263 C264 C275 112(2) . .
C266 C265 C264 120(3) . .
C266 C265 H265 120.0 . .
C264 C265 H265 120.0 . .
N261 C266 C265 123(3) . .
N261 C266 H266 118.3 . .
C265 C266 H266 118.3 . .
N276 C271 N272 125.4(17) . .
N276 C271 C244 116.7(15) . .
N272 C271 C244 118.0(17) . .
C273 N272 C271 114.5(16) . .
N272 C273 N274 125.4(14) . .
N272 C273 C254 116.7(15) . .
N274 C273 C254 117.8(15) . .
C273 N274 C275 113.9(15) . .
N276 C275 N274 125.3(16) . .
N276 C275 C264 118.6(15) . .
N274 C275 C264 116.1(16) . .
C271 N276 C275 115.4(14) . .
N261 Zn5A N211 93.7(12) 1_445 .
N261 Zn5A I51A 102.6(10) 1_445 .
N211 Zn5A I51A 99.2(9) . .
N261 Zn5A I52A 114.4(12) 1_445 .
N211 Zn5A I52A 113.4(10) . .
I51A Zn5A I52A 127.6(9) . .
N211 Zn5B N261 97.6(12) . 1_445
N211 Zn5B I52B 107.5(11) . .
N261 Zn5B I52B 107.4(12) 1_445 .
N211 Zn5B I51B 103.9(11) . .
N261 Zn5B I51B 107.4(11) 1_445 .
I52B Zn5B I51B 128.8(9) . .
C309 C301 C304 118(3) . .
C309 C301 C302 131(2) . .
C304 C301 C302 94(2) . .
C309 C301 C306 120(3) . .
C304 C301 C306 90(3) . .
C302 C301 C306 94(3) . .
C301 C302 C307 83(2) . .
C301 C302 C303 88(2) . .
C307 C302 C303 93(2) . .
C301 C302 H302 126.4 . .
C307 C302 H302 126.4 . .
C303 C302 H302 126.4 . .
C308 C303 C304 86(2) . .
C308 C303 C302 87(2) . .
C304 C303 C302 89(3) . .
C308 C303 H303 127.0 . .
C304 C303 H303 127.0 . .
C302 C303 H303 127.0 . .
C305 C304 C301 88(3) . .
C305 C304 C303 91(3) . .
C301 C304 C303 89(3) . .
C305 C304 H304 125.7 . .
C301 C304 H304 125.7 . .
C303 C304 H304 125.7 . .
C306 C305 C308 91(3) . .
C306 C305 C304 93(3) . .
C308 C305 C304 91(2) . .
C306 C305 H305 124.1 . .
C308 C305 H305 124.1 . .
C304 C305 H305 124.1 . .
C305 C306 C307 95(3) . .
C305 C306 C301 89(3) . .
C307 C306 C301 86(2) . .
C305 C306 H306 125.3 . .
C307 C306 H306 125.3 . .
C301 C306 H306 125.3 . .
C306 C307 C302 96(3) . .
C306 C307 C308 86(3) . .
C302 C307 C308 87(2) . .
C306 C307 H307 125.5 . .
C302 C307 H307 125.5 . .
C308 C307 H307 125.5 . .
C305 C308 C303 92(3) . .
C305 C308 C313 128(3) . .
C303 C308 C313 119(3) . .
C305 C308 C307 88(3) . .
C303 C308 C307 92(2) . .
C313 C308 C307 127(3) . .
O311 C309 O310 121(5) . .
O311 C309 C301 127(3) . .
O310 C309 C301 112(3) . .
C309 O310 C312 114(3) . .
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 128(5) . .
O315 C313 C308 118(4) . .
O314 C313 C308 113(3) . .
C313 O314 C316 110(3) . .
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 122(5) . .
C409 C401 C402 125(4) . .
C404 C401 C402 90(3) . .
C409 C401 C406 128(4) . .
C404 C401 C406 90(4) . .
C402 C401 C406 90(4) . .
C403 C402 C407 87(3) . .
C403 C402 C401 90(3) . .
C407 C402 C401 92(4) . .
C403 C402 H402 125.2 . .
C407 C402 H402 125.3 . .
C401 C402 H402 125.3 . .
C402 C403 C404 93(4) . .
C402 C403 C408 97(3) . .
C404 C403 C408 98(4) . .
C402 C403 H403 121.0 . .
C404 C403 H403 121.0 . .
C408 C403 H403 121.0 . .
C401 C404 C403 86(3) . .
C401 C404 C405 88(3) . .
C403 C404 C405 82(4) . .
C401 C404 H404 128.4 . .
C403 C404 H404 128.4 . .
C405 C404 H404 128.4 . .
C406 C405 C408 90(4) . .
C406 C405 C404 91(4) . .
C408 C405 C404 96(4) . .
C406 C405 H405 123.5 . .
C408 C405 H405 123.5 . .
C404 C405 H405 123.5 . .
C405 C406 C401 91(4) . .
C405 C406 C407 92(3) . .
C401 C406 C407 87(3) . .
C405 C406 H406 125.3 . .
C401 C406 H406 125.3 . .
C407 C406 H406 125.3 . .
C402 C407 C408 96(3) . .
C402 C407 C406 91(4) . .
C408 C407 C406 86(3) . .
C402 C407 H407 124.6 . .
C408 C407 H407 124.6 . .
C406 C407 H407 124.6 . .
C413 C408 C405 126(5) . .
C413 C408 C407 128(5) . .
C405 C408 C407 91(4) . .
C413 C408 C403 132(6) . .
C405 C408 C403 84(4) . .
C407 C408 C403 80(4) . .
O411 C409 O410 126(7) . .
O411 C409 C401 124(6) . .
O410 C409 C401 109(5) . .
C409 O410 C412 112(5) . .
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 . .
O414 C413 O415 123(6) . .
O414 C413 C408 114(6) . .
O415 C413 C408 120(6) . .
C413 O414 C416 117(5) . .
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 118(3) . .
C509 C501 C506 126(3) . .
C504 C501 C506 90(3) . .
C509 C501 C502 125(3) . .
C504 C501 C502 94(3) . .
C506 C501 C502 94(3) . .
C501 C502 C507 84(3) . .
C501 C502 C503 87(3) . .
C507 C502 C503 94(2) . .
C501 C502 H502 126.4 . .
C507 C502 H502 126.4 . .
C503 C502 H502 126.4 . .
C508 C503 C502 86(2) . .
C508 C503 C504 86(3) . .
C502 C503 C504 90(3) . .
C508 C503 H503 126.9 . .
C502 C503 H503 126.9 . .
C504 C503 H503 126.9 . .
C505 C504 C501 88(3) . .
C505 C504 C503 90(3) . .
C501 C504 C503 89(3) . .
C505 C504 H504 125.9 . .
C501 C504 H504 125.9 . .
C503 C504 H504 125.9 . .
C506 C505 C504 93(3) . .
C506 C505 C508 91(3) . .
C504 C505 C508 92(3) . .
C506 C505 H505 124.0 . .
C504 C505 H505 124.0 . .
C508 C505 H505 124.0 . .
C505 C506 C507 94(3) . .
C505 C506 C501 89(3) . .
C507 C506 C501 86(3) . .
C505 C506 H506 125.4 . .
C507 C506 H506 125.4 . .
C501 C506 H506 125.4 . .
C506 C507 C502 96(3) . .
C506 C507 C508 86(3) . .
C502 C507 C508 86(2) . .
C506 C507 H507 125.6 . .
C502 C507 H507 125.6 . .
C508 C507 H507 125.6 . .
C505 C508 C503 91(3) . .
C505 C508 C513 128(4) . .
C503 C508 C513 116(3) . .
C505 C508 C507 88(3) . .
C503 C508 C507 94(3) . .
C513 C508 C507 129(3) . .
O511 C509 O510 122(4) . .
O511 C509 C501 128(4) . .
O510 C509 C501 109(3) . .
C509 O510 C512 118(3) . .
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 O514 122(5) . .
O515 C513 C508 113(4) . .
O514 C513 C508 114(3) . .
C513 O514 C516 107(4) . .
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 . .
C609 C601 C604 119(3) . .
C609 C601 C606 125(3) . .
C604 C601 C606 89(3) . .
C609 C601 C602 125(2) . .
C604 C601 C602 94(3) . .
C606 C601 C602 95(3) . .
C601 C602 C607 83(3) . .
C601 C602 C603 88(2) . .
C607 C602 C603 94(2) . .
C601 C602 H602 126.4 . .
C607 C602 H602 126.4 . .
C603 C602 H602 126.4 . .
C608 C603 C602 86(2) . .
C608 C603 C604 87(3) . .
C602 C603 C604 89(3) . .
C608 C603 H603 127.0 . .
C602 C603 H603 127.0 . .
C604 C603 H603 127.0 . .
C601 C604 C605 89(3) . .
C601 C604 C603 89(3) . .
C605 C604 C603 90(3) . .
C601 C604 H604 125.8 . .
C605 C604 H604 125.8 . .
C603 C604 H604 125.8 . .
C606 C605 C608 91(3) . .
C606 C605 C604 93(3) . .
C608 C605 C604 92(3) . .
C606 C605 H605 123.8 . .
C608 C605 H605 123.8 . .
C604 C605 H605 123.8 . .
C605 C606 C607 94(3) . .
C605 C606 C601 89(3) . .
C607 C606 C601 86(2) . .
C605 C606 H606 125.5 . .
C607 C606 H606 125.5 . .
C601 C606 H606 125.5 . .
C606 C607 C602 96(3) . .
C606 C607 C608 86(3) . .
C602 C607 C608 86(2) . .
C606 C607 H607 125.5 . .
C602 C607 H607 125.5 . .
C608 C607 H607 125.5 . .
C605 C608 C603 91(3) . .
C605 C608 C613 129(3) . .
C603 C608 C613 118(3) . .
C605 C608 C607 88(3) . .
C603 C608 C607 94(3) . .
C613 C608 C607 128(3) . .
O611 C609 O610 118(5) . .
O611 C609 C601 127(4) . .
O610 C609 C601 112(3) . .
C609 O610 C612 112(4) . .
O610 C612 H61A 109.5 . .
O610 C612 H61B 109.5 . .
H61A C612 H61B 109.5 . .
O610 C612 H61C 109.5 . .
H61A C612 H61C 109.5 . .
H61B C612 H61C 109.5 . .
O615 C613 O614 129(5) . .
O615 C613 C608 116(4) . .
O614 C613 C608 115(3) . .
C613 O614 C616 107(3) . .
O614 C616 H61D 109.5 . .
O614 C616 H61E 109.5 . .
H61D C616 H61E 109.5 . .
O614 C616 H61F 109.5 . .
H61D C616 H61F 109.5 . .
H61E C616 H61F 109.5 . .
C709 C701 C704 121(5) . .
C709 C701 C702 125(4) . .
C704 C701 C702 90(3) . .
C709 C701 C706 130(4) . .
C704 C701 C706 90(4) . .
C702 C701 C706 90(4) . .
C703 C702 C707 88(4) . .
C703 C702 C701 91(3) . .
C707 C702 C701 93(4) . .
C703 C702 H702 124.9 . .
C707 C702 H702 124.9 . .
C701 C702 H702 124.9 . .
C702 C703 C704 93(4) . .
C702 C703 C708 97(3) . .
C704 C703 C708 98(4) . .
C702 C703 H703 121.1 . .
C704 C703 H703 121.1 . .
C708 C703 H703 121.1 . .
C701 C704 C703 86(3) . .
C701 C704 C705 88(3) . .
C703 C704 C705 82(4) . .
C701 C704 H704 128.3 . .
C703 C704 H704 128.3 . .
C705 C704 H704 128.3 . .
C706 C705 C708 92(3) . .
C706 C705 C704 90(4) . .
C708 C705 C704 96(4) . .
C706 C705 H705 123.2 . .
C708 C705 H705 123.2 . .
C704 C705 H705 123.2 . .
C705 C706 C701 92(4) . .
C705 C706 C707 91(3) . .
C701 C706 C707 87(3) . .
C705 C706 H706 125.3 . .
C701 C706 H706 125.3 . .
C707 C706 H706 125.3 . .
C702 C707 C708 95(4) . .
C702 C707 C706 90(4) . .
C708 C707 C706 87(3) . .
C702 C707 H707 124.7 . .
C708 C707 H707 124.7 . .
C706 C707 H707 124.7 . .
C713 C708 C705 129(4) . .
C713 C708 C707 128(5) . .
C705 C708 C707 90(4) . .
C713 C708 C703 130(6) . .
C705 C708 C703 83(4) . .
C707 C708 C703 80(4) . .
O711 C709 O710 125(7) . .
O711 C709 C701 124(7) . .
O710 C709 C701 109(5) . .
C709 O710 C712 112(5) . .
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 . .
O714 C713 O715 122(6) . .
O714 C713 C708 115(5) . .
O715 C713 C708 121(6) . .
C713 O714 C716 116(6) . .
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 106(3) . .
C92A C91A H91A 110.4 . .
C90A C91A H91A 110.4 . .
C92A C91A H91B 110.4 . .
C90A C91A H91B 110.4 . .
H91A C91A H91B 108.6 . .
C91A C92A C93A 109(3) . .
C91A C92A H92A 109.8 . .
C93A C92A H92A 109.8 . .
C91A C92A H92B 109.8 . .
C93A C92A H92B 109.8 . .
H92A C92A H92B 108.3 . .
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 109(3) . .
C95A C94A H94A 110.0 . .
C93A C94A H94A 110.0 . .
C95A C94A H94B 110.0 . .
C93A C94A H94B 110.0 . .
H94A C94A H94B 108.3 . .
C94A C95A C90A 109(3) . .
C94A C95A H95A 110.0 . .
C90A C95A H95A 110.0 . .
C94A C95A H95B 110.0 . .
C90A C95A H95B 110.0 . .
H95A C95A H95B 108.3 . .
C91B C90B C95B 108(2) . .
C91B C90B H90C 110.1 . .
C95B C90B H90C 110.1 . .
C91B C90B H90D 110.1 . .
C95B C90B H90D 110.1 . .
H90C C90B H90D 108.4 . .
C92B C91B C90B 109(3) . .
C92B C91B H91C 109.8 . .
C90B C91B H91C 109.8 . .
C92B C91B H91D 109.8 . .
C90B C91B H91D 109.8 . .
H91C C91B H91D 108.3 . .
C91B C92B C93B 110(3) . .
C91B C92B H92C 109.7 . .
C93B C92B H92C 109.7 . .
C91B C92B H92D 109.7 . .
C93B C92B H92D 109.7 . .
H92C C92B H92D 108.2 . .
C94B C93B C92B 109(3) . .
C94B C93B H93C 109.9 . .
C92B C93B H93C 109.9 . .
C94B C93B H93D 109.9 . .
C92B C93B H93D 109.9 . .
H93C C93B H93D 108.3 . .
C93B C94B C95B 109(3) . .
C93B C94B H94C 109.9 . .
C95B C94B H94C 109.9 . .
C93B C94B H94D 109.9 . .
C95B C94B H94D 109.9 . .
H94C C94B H94D 108.3 . .
C90B C95B C94B 108(3) . .
C90B C95B H95C 110.2 . .
C94B C95B H95C 110.2 . .
C90B C95B H95D 110.2 . .
C94B C95B H95D 110.2 . .
H95C C95B H95D 108.5 . .
C91E C90E C95E 109(3) . .
C91E C90E H90G 109.8 . .
C95E C90E H90G 109.8 . .
C91E C90E H90H 109.8 . .
C95E C90E H90H 109.8 . .
H90G C90E H90H 108.3 . .
C92E C91E C90E 110(3) . .
C92E C91E H91G 109.6 . .
C90E C91E H91G 109.6 . .
C92E C91E H91H 109.6 . .
C90E C91E H91H 109.6 . .
H91G C91E H91H 108.2 . .
C91E C92E C93E 110(2) . .
C91E C92E H92G 109.7 . .
C93E C92E H92G 109.7 . .
C91E C92E H92H 109.7 . .
C93E C92E H92H 109.7 . .
H92G C92E H92H 108.2 . .
C92E C93E C94E 109(3) . .
C92E C93E H93G 110.0 . .
C94E C93E H93G 110.0 . .
C92E C93E H93H 110.0 . .
C94E C93E H93H 110.0 . .
H93G C93E H93H 108.3 . .
C95E C94E C93E 109(3) . .
C95E C94E H94G 109.8 . .
C93E C94E H94G 109.8 . .
C95E C94E H94H 109.8 . .
C93E C94E H94H 109.8 . .
H94G C94E H94H 108.3 . .
C94E C95E C90E 110(2) . .
C94E C95E H95G 109.7 . .
C90E C95E H95G 109.7 . .
C94E C95E H95H 109.7 . .
C90E C95E H95H 109.7 . .
H95G C95E H95H 108.2 . .
C95D C90D C91D 110(3) . .
C95D C90D H90K 109.6 . .
C91D C90D H90K 109.6 . .
C95D C90D H90L 109.6 . .
C91D C90D H90L 109.6 . .
H90K C90D H90L 108.1 . .
C90D C91D C92D 110(2) . .
C90D C91D H91K 109.7 . .
C92D C91D H91K 109.7 . .
C90D C91D H91L 109.7 . .
C92D C91D H91L 109.7 . .
H91K C91D H91L 108.2 . .
C91D C92D C93D 109(3) . .
C91D C92D H92K 109.9 . .
C93D C92D H92K 109.9 . .
C91D C92D H92L 109.9 . .
C93D C92D H92L 109.9 . .
H92K C92D H92L 108.3 . .
C92D C93D C94D 109(3) . .
C92D C93D H93K 109.9 . .
C94D C93D H93K 109.9 . .
C92D C93D H93L 109.9 . .
C94D C93D H93L 109.9 . .
H93K C93D H93L 108.3 . .
C95D C94D C93D 110(2) . .
C95D C94D H94K 109.8 . .
C93D C94D H94K 109.8 . .
C95D C94D H94L 109.8 . .
C93D C94D H94L 109.8 . .
H94K C94D H94L 108.2 . .
C90D C95D C94D 110(3) . .
C90D C95D H95K 109.8 . .
C94D C95D H95K 109.8 . .
C90D C95D H95L 109.8 . .
C94D C95D H95L 109.8 . .
H95K C95D H95L 108.2 . .
N211 Zn5C N261 99.6(15) . 1_445
N211 Zn5C I52C 100.2(15) . .
N261 Zn5C I52C 101.3(16) 1_445 .
N211 Zn5C I51C 111.0(15) . .
N261 Zn5C I51C 114.4(16) 1_445 .
I52C Zn5C I51C 126.3(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N101 2.071(13) .
Zn1 N251 2.098(13) 1_566
Zn1 I12B 2.30(2) .
Zn1 I11A 2.407(13) .
Zn1 I12A 2.672(12) .
Zn1 I11B 2.747(19) .
Zn2 N111 2.053(14) .
Zn2 N141 2.099(14) .
Zn2 I21B 2.491(13) .
Zn2 I22B 2.528(9) .
Zn2 I21A 2.550(7) .
Zn2 I22A 2.556(6) .
Zn3 N161 2.076(15) 1_565
Zn3 N121 2.084(14) .
Zn3 I31B 2.30(3) .
Zn3 I32A 2.477(6) .
Zn3 I31A 2.600(5) .
Zn3 I32B 2.82(3) .
Zn4 N201 2.058(16) .
Zn4 N151 2.067(15) .
Zn4 I41 2.515(3) .
Zn4 I42 2.541(3) .
Zn6 N241 2.05(2) .
Zn6 N221 2.078(14) .
Zn6 I61 2.538(4) .
Zn6 I62 2.543(4) .
N101 C102 1.32(3) .
N101 C106 1.35(2) .
C102 C103 1.38(2) .
C102 H102 0.9500 .
C103 C104 1.41(2) .
C103 H103 0.9500 .
C104 C105 1.44(2) .
C104 C131 1.46(2) .
C105 C106 1.37(2) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C116 1.33(3) .
N111 C112 1.36(2) .
C112 C113 1.38(3) .
C112 H112 0.9500 .
C113 C114 1.39(2) .
C113 H113 0.9500 .
C114 C115 1.39(2) .
C114 C133 1.48(2) .
C115 C116 1.37(3) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C126 1.29(3) .
N121 C122 1.31(3) .
C122 C123 1.40(3) .
C122 H122 0.9500 .
C123 C124 1.35(3) .
C123 H123 0.9500 .
C124 C125 1.33(2) .
C124 C135 1.53(2) .
C125 C126 1.40(3) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N132 1.33(2) .
C131 N136 1.36(2) .
N132 C133 1.33(2) .
C133 N134 1.33(2) .
N134 C135 1.32(2) .
C135 N136 1.33(2) .
N141 C142 1.32(3) .
N141 C146 1.33(3) .
C142 C143 1.39(2) .
C142 H142 0.9500 .
C143 C144 1.38(3) .
C143 H143 0.9500 .
C144 C145 1.38(3) .
C144 C171 1.49(2) .
C145 C146 1.40(3) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C156 1.32(3) .
N151 C152 1.38(2) .
C152 C153 1.34(3) .
C152 H152 0.9500 .
C153 C154 1.40(2) .
C153 H153 0.9500 .
C154 C155 1.42(2) .
C154 C173 1.46(2) .
C155 C156 1.41(3) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C162 1.24(3) .
N161 C166 1.37(2) .
N161 Zn3 2.076(15) 1_545
C162 C163 1.38(3) .
C162 H162 0.9500 .
C163 C164 1.43(3) .
C163 H163 0.9500 .
C164 C165 1.38(2) .
C164 C175 1.48(2) .
C165 C166 1.39(2) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N172 1.31(2) .
C171 N176 1.34(2) .
N172 C173 1.38(2) .
C173 N174 1.30(2) .
N174 C175 1.34(2) .
C175 N176 1.31(2) .
N201 C202 1.34(3) .
N201 C206 1.34(3) .
C202 C203 1.41(3) .
C202 H202 0.9500 .
C203 C204 1.36(3) .
C203 H203 0.9500 .
C204 C205 1.39(3) .
C204 C231 1.46(2) .
C205 C206 1.35(3) .
C205 H205 0.9500 .
C206 H206 0.9500 .
N211 C212 1.33(3) .
N211 C216 1.35(4) .
N211 Zn5C 2.03(3) .
N211 Zn5B 2.05(3) .
N211 Zn5A 2.16(3) .
C212 C213 1.42(3) .
C212 H212 0.9500 .
C213 C214 1.39(3) .
C213 H213 0.9500 .
C214 C215 1.41(3) .
C214 C235 1.46(3) .
C215 C216 1.39(3) .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 C222 1.31(3) .
N221 C226 1.33(3) .
C222 C223 1.39(3) .
C222 H222 0.9500 .
C223 C224 1.34(3) .
C223 H223 0.9500 .
C224 C225 1.44(3) .
C224 C233 1.50(3) .
C225 C226 1.38(3) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 N236 1.33(2) .
C231 N232 1.33(2) .
N232 C233 1.31(2) .
C233 N234 1.35(2) .
N234 C235 1.36(2) .
C235 N236 1.35(2) .
N241 C246 1.31(3) .
N241 C242 1.38(3) .
C242 C243 1.33(4) .
C242 H242 0.9500 .
C243 C244 1.38(4) .
C243 H243 0.9500 .
C244 C245 1.34(3) .
C244 C271 1.48(3) .
C245 C246 1.35(3) .
C245 H245 0.9500 .
C246 H246 0.9500 .
N251 C252 1.32(3) .
N251 C256 1.33(2) .
N251 Zn1 2.098(13) 1_544
C252 C253 1.35(3) .
C252 H252 0.9500 .
C253 C254 1.38(3) .
C253 H253 0.9500 .
C254 C255 1.37(3) .
C254 C273 1.49(2) .
C255 C256 1.38(2) .
C255 H255 0.9500 .
C256 H256 0.9500 .
N261 C266 1.27(4) .
N261 C262 1.32(5) .
N261 Zn5C 2.07(4) 1_665
N261 Zn5B 2.11(3) 1_665
N261 Zn5A 2.14(3) 1_665
C262 C263 1.45(5) .
C262 H262 0.9500 .
C263 C264 1.40(4) .
C263 H263 0.9500 .
C264 C265 1.35(3) .
C264 C275 1.53(3) .
C265 C266 1.35(3) .
C265 H265 0.9500 .
C266 H266 0.9500 .
C271 N276 1.30(3) .
C271 N272 1.35(2) .
N272 C273 1.33(2) .
C273 N274 1.33(2) .
N274 C275 1.35(2) .
C275 N276 1.33(2) .
Zn5A N261 2.14(3) 1_445
Zn5A I51A 2.551(13) .
Zn5A I52A 2.560(14) .
Zn5B N261 2.11(3) 1_445
Zn5B I52B 2.540(14) .
Zn5B I51B 2.546(14) .
C301 C309 1.51(5) .
C301 C304 1.52(4) .
C301 C302 1.55(4) .
C301 C306 1.55(4) .
C302 C307 1.57(4) .
C302 C303 1.60(4) .
C302 H302 1.0000 .
C303 C308 1.57(4) .
C303 C304 1.60(4) .
C303 H303 1.0000 .
C304 C305 1.52(5) .
C304 H304 1.0000 .
C305 C306 1.47(5) .
C305 C308 1.51(5) .
C305 H305 1.0000 .
C306 C307 1.50(5) .
C306 H306 1.0000 .
C307 C308 1.62(5) .
C307 H307 1.0000 .
C308 C313 1.57(5) .
C309 O311 1.17(4) .
C309 O310 1.34(4) .
O310 C312 1.56(4) .
C312 H31A 0.9800 .
C312 H31B 0.9800 .
C312 H31C 0.9800 .
C313 O315 1.21(3) .
C313 O314 1.27(5) .
O314 C316 1.49(5) .
C316 H31D 0.9800 .
C316 H31E 0.9800 .
C316 H31F 0.9800 .
C401 C409 1.48(10) .
C401 C404 1.59(5) .
C401 C402 1.60(7) .
C401 C406 1.62(8) .
C402 C403 1.49(6) .
C402 C407 1.53(7) .
C402 H402 1.0000 .
C403 C404 1.62(6) .
C403 C408 1.63(8) .
C403 H403 1.0000 .
C404 C405 1.67(8) .
C404 H404 1.0000 .
C405 C406 1.54(6) .
C405 C408 1.62(7) .
C405 H405 1.0000 .
C406 C407 1.67(7) .
C406 H406 1.0000 .
C407 C408 1.62(7) .
C407 H407 1.0000 .
C408 C413 1.48(10) .
C409 O411 1.10(5) .
C409 O410 1.33(7) .
O410 C412 1.45(7) .
C412 H41A 0.9800 .
C412 H41B 0.9800 .
C412 H41C 0.9800 .
C413 O414 1.31(7) .
C413 O415 1.32(8) .
O414 C416 1.53(6) .
C416 H41D 0.9800 .
C416 H41E 0.9800 .
C416 H41F 0.9800 .
C501 C509 1.51(5) .
C501 C504 1.51(5) .
C501 C506 1.55(4) .
C501 C502 1.56(4) .
C502 C507 1.57(4) .
C502 C503 1.60(4) .
C502 H502 1.0000 .
C503 C508 1.57(4) .
C503 C504 1.60(5) .
C503 H503 1.0000 .
C504 C505 1.51(5) .
C504 H504 1.0000 .
C505 C506 1.47(5) .
C505 C508 1.51(5) .
C505 H505 1.0000 .
C506 C507 1.50(5) .
C506 H506 1.0000 .
C507 C508 1.61(5) .
C507 H507 1.0000 .
C508 C513 1.58(5) .
C509 O511 1.18(4) .
C509 O510 1.34(4) .
O510 C512 1.55(4) .
C512 H51A 0.9800 .
C512 H51B 0.9800 .
C512 H51C 0.9800 .
C513 O515 1.22(4) .
C513 O514 1.28(5) .
O514 C516 1.49(5) .
C516 H51D 0.9800 .
C516 H51E 0.9800 .
C516 H51F 0.9800 .
C601 C609 1.51(5) .
C601 C604 1.51(5) .
C601 C606 1.55(4) .
C601 C602 1.56(4) .
C602 C607 1.57(4) .
C602 C603 1.60(4) .
C602 H602 1.0000 .
C603 C608 1.57(4) .
C603 C604 1.60(5) .
C603 H603 1.0000 .
C604 C605 1.51(5) .
C604 H604 1.0000 .
C605 C606 1.47(5) .
C605 C608 1.51(5) .
C605 H605 1.0000 .
C606 C607 1.50(5) .
C606 H606 1.0000 .
C607 C608 1.61(5) .
C607 H607 1.0000 .
C608 C613 1.58(5) .
C609 O611 1.18(4) .
C609 O610 1.34(4) .
O610 C612 1.57(4) .
C612 H61A 0.9800 .
C612 H61B 0.9800 .
C612 H61C 0.9800 .
C613 O615 1.21(4) .
C613 O614 1.28(5) .
O614 C616 1.50(5) .
C616 H61D 0.9800 .
C616 H61E 0.9800 .
C616 H61F 0.9800 .
C701 C709 1.48(10) .
C701 C704 1.60(5) .
C701 C702 1.60(7) .
C701 C706 1.61(8) .
C702 C703 1.49(6) .
C702 C707 1.53(7) .
C702 H702 1.0000 .
C703 C704 1.62(6) .
C703 C708 1.63(8) .
C703 H703 1.0000 .
C704 C705 1.66(8) .
C704 H704 1.0000 .
C705 C706 1.54(6) .
C705 C708 1.61(7) .
C705 H705 1.0000 .
C706 C707 1.67(7) .
C706 H706 1.0000 .
C707 C708 1.63(7) .
C707 H707 1.0000 .
C708 C713 1.47(10) .
C709 O711 1.10(5) .
C709 O710 1.33(7) .
O710 C712 1.45(8) .
C712 H71A 0.9800 .
C712 H71B 0.9800 .
C712 H71C 0.9800 .
C713 O714 1.32(7) .
C713 O715 1.32(8) .
O714 C716 1.53(7) .
C716 H71D 0.9800 .
C716 H71E 0.9800 .
C716 H71F 0.9800 .
C90A C95A 1.54(2) .
C90A C91A 1.55(2) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.54(2) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A C93A 1.54(2) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C93A C94A 1.54(2) .
C93A H93A 0.9900 .
C93A H93B 0.9900 .
C94A C95A 1.53(2) .
C94A H94A 0.9900 .
C94A H94B 0.9900 .
C95A H95A 0.9900 .
C95A H95B 0.9900 .
C90B C91B 1.54(2) .
C90B C95B 1.54(2) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C91B C92B 1.54(2) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C92B C93B 1.54(2) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C93B C94B 1.53(2) .
C93B H93C 0.9900 .
C93B H93D 0.9900 .
C94B C95B 1.55(2) .
C94B H94C 0.9900 .
C94B H94D 0.9900 .
C95B H95C 0.9900 .
C95B H95D 0.9900 .
C90E C91E 1.54(2) .
C90E C95E 1.54(2) .
C90E H90G 0.9900 .
C90E H90H 0.9900 .
C91E C92E 1.54(2) .
C91E H91G 0.9900 .
C91E H91H 0.9900 .
C92E C93E 1.54(2) .
C92E H92G 0.9900 .
C92E H92H 0.9900 .
C93E C94E 1.54(2) .
C93E H93G 0.9900 .
C93E H93H 0.9900 .
C94E C95E 1.54(2) .
C94E H94G 0.9900 .
C94E H94H 0.9900 .
C95E H95G 0.9900 .
C95E H95H 0.9900 .
C90D C95D 1.53(2) .
C90D C91D 1.54(2) .
C90D H90K 0.9900 .
C90D H90L 0.9900 .
C91D C92D 1.54(2) .
C91D H91K 0.9900 .
C91D H91L 0.9900 .
C92D C93D 1.54(2) .
C92D H92K 0.9900 .
C92D H92L 0.9900 .
C93D C94D 1.54(2) .
C93D H93K 0.9900 .
C93D H93L 0.9900 .
C94D C95D 1.54(2) .
C94D H94K 0.9900 .
C94D H94L 0.9900 .
C95D H95K 0.9900 .
C95D H95L 0.9900 .
Zn5C N261 2.07(4) 1_445
Zn5C I52C 2.43(3) .
Zn5C I51C 2.65(3) .
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 3.04 3.63(3) 121.7 1_655
C112 H112 I22A 0.95 3.14 3.760(19) 124.6 .
C113 H113 I32A 0.95 3.23 3.961(18) 135.6 1_655
C113 H113 I32B 0.95 3.17 3.83(2) 127.8 1_655
C116 H116 I42 0.95 3.06 3.771(18) 132.9 2_566
C122 H122 I31A 0.95 2.96 3.68(2) 134.2 .
C122 H122 I31B 0.95 2.98 3.62(3) 126.1 .
C142 H142 I21A 0.95 3.26 3.872(18) 124.3 .
C142 H142 I21B 0.95 3.20 3.81(2) 123.8 .
C153 H153 O515 0.95 2.49 3.39(8) 158.0 .
C156 H156 I42 0.95 3.03 3.72(2) 130.1 .
C162 H162 I31A 0.95 3.31 3.81(2) 114.8 1_545
C166 H166 I32A 0.95 3.08 3.720(17) 126.0 1_545
C166 H166 I32B 0.95 3.12 3.82(2) 132.5 1_545
C202 H202 I61 0.95 3.24 3.83(2) 121.8 1_455
C212 H212 I11A 0.95 3.18 3.99(3) 144.6 2_666
C212 H212 I11B 0.95 2.93 3.74(3) 144.9 2_666
C215 H215 I62 0.95 3.12 3.85(3) 135.0 1_455
C216 H216 I51A 0.95 3.20 3.78(2) 121.0 .
C216 H216 I51B 0.95 3.07 3.69(2) 124.1 .
C216 H216 I51C 0.95 3.26 3.84(3) 120.8 .
C222 H222 I62 0.95 3.29 3.860(18) 120.9 .
C223 H223 O611 0.95 2.53 3.23(6) 130.2 2
C223 H223 O615 0.95 2.20 3.07(4) 151.5 .
C226 H226 I61 0.95 3.05 3.696(18) 126.3 .
C242 H242 I62 0.95 3.13 3.73(3) 122.2 .
C246 H246 O511 0.95 2.61 3.33(4) 133.2 .
C252 H252 I12A 0.95 3.17 3.84(2) 128.7 1_544
C252 H252 I12B 0.95 3.23 3.80(2) 120.9 1_544
C256 H256 I11A 0.95 3.13 3.726(18) 122.2 1_544
C256 H256 I11B 0.95 3.19 3.87(2) 130.1 1_544
C262 H262 I51B 0.95 3.25 3.82(4) 120.2 1_665
C262 H262 I51C 0.95 2.94 3.68(3) 135.5 1_665
C265 H265 O715 0.95 2.50 3.32(6) 144.9 2_665
C266 H266 I52A 0.95 3.20 3.91(3) 132.8 1_665
C266 H266 I52B 0.95 3.33 3.93(3) 123.0 1_665
C416 H41D I51B 0.98 3.29 4.23(8) 160.9 1_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C106 N101 C102 C103 4(3) .
Zn1 N101 C102 C103 -178.2(19) .
N101 C102 C103 C104 -7(4) .
C102 C103 C104 C105 6(3) .
C102 C103 C104 C131 -178(2) .
C103 C104 C105 C106 -2(3) .
C131 C104 C105 C106 -177.8(18) .
C102 N101 C106 C105 1(3) .
Zn1 N101 C106 C105 -177.1(17) .
C104 C105 C106 N101 -2(3) .
C116 N111 C112 C113 -2(3) .
Zn2 N111 C112 C113 173.8(15) .
N111 C112 C113 C114 3(3) .
C112 C113 C114 C115 -1(3) .
C112 C113 C114 C133 -179.3(18) .
C113 C114 C115 C116 0(3) .
C133 C114 C115 C116 178(2) .
C112 N111 C116 C115 1(4) .
Zn2 N111 C116 C115 -175.4(19) .
C114 C115 C116 N111 0(4) .
C126 N121 C122 C123 0(5) .
Zn3 N121 C122 C123 -172(3) .
N121 C122 C123 C124 2(5) .
C122 C123 C124 C125 -2(4) .
C122 C123 C124 C135 -180(3) .
C123 C124 C125 C126 1(4) .
C135 C124 C125 C126 179(2) .
C122 N121 C126 C125 -1(4) .
Zn3 N121 C126 C125 170.1(19) .
C124 C125 C126 N121 1(4) .
C103 C104 C131 N132 171(2) .
C105 C104 C131 N132 -13(3) .
C103 C104 C131 N136 -10(3) .
C105 C104 C131 N136 165.9(17) .
N136 C131 N132 C133 4(3) .
C104 C131 N132 C133 -177.3(17) .
C131 N132 C133 N134 -5(3) .
C131 N132 C133 C114 171.6(16) .
C115 C114 C133 N132 -167.7(18) .
C113 C114 C133 N132 10(3) .
C115 C114 C133 N134 9(3) .
C113 C114 C133 N134 -173.2(17) .
N132 C133 N134 C135 0(3) .
C114 C133 N134 C135 -176.8(16) .
C133 N134 C135 N136 8(3) .
C133 N134 C135 C124 -168.5(16) .
C125 C124 C135 N134 -8(3) .
C123 C124 C135 N134 170(2) .
C125 C124 C135 N136 175(2) .
C123 C124 C135 N136 -7(3) .
N134 C135 N136 C131 -9(3) .
C124 C135 N136 C131 167.6(16) .
N132 C131 N136 C135 3(3) .
C104 C131 N136 C135 -176.5(17) .
C146 N141 C142 C143 -4(3) .
Zn2 N141 C142 C143 178.8(13) .
N141 C142 C143 C144 0(3) .
C142 C143 C144 C145 2(3) .
C142 C143 C144 C171 177.0(16) .
C143 C144 C145 C146 1(3) .
C171 C144 C145 C146 -175(2) .
C142 N141 C146 C145 6(4) .
Zn2 N141 C146 C145 -176(2) .
C144 C145 C146 N141 -5(4) .
C156 N151 C152 C153 5(3) .
Zn4 N151 C152 C153 -166.6(14) .
N151 C152 C153 C154 -3(3) .
C152 C153 C154 C155 1(3) .
C152 C153 C154 C173 178.9(17) .
C153 C154 C155 C156 -1(3) .
C173 C154 C155 C156 -179(2) .
C152 N151 C156 C155 -4(4) .
Zn4 N151 C156 C155 168(2) .
C154 C155 C156 N151 2(4) .
C166 N161 C162 C163 2(4) .
Zn3 N161 C162 C163 -176.5(18) 1_545
N161 C162 C163 C164 -3(4) .
C162 C163 C164 C165 3(3) .
C162 C163 C164 C175 176(2) .
C163 C164 C165 C166 -3(3) .
C175 C164 C165 C166 -176.0(19) .
C162 N161 C166 C165 -2(3) .
Zn3 N161 C166 C165 176.8(17) 1_545
C164 C165 C166 N161 2(3) .
C143 C144 C171 N172 -27(2) .
C145 C144 C171 N172 148.9(18) .
C143 C144 C171 N176 156.9(16) .
C145 C144 C171 N176 -28(2) .
N176 C171 N172 C173 2(2) .
C144 C171 N172 C173 -173.9(15) .
C171 N172 C173 N174 -2(3) .
C171 N172 C173 C154 176.4(15) .
C153 C154 C173 N174 179.7(16) .
C155 C154 C173 N174 -3(2) .
C153 C154 C173 N172 1(3) .
C155 C154 C173 N172 178.9(17) .
N172 C173 N174 C175 2(3) .
C154 C173 N174 C175 -176.4(16) .
C173 N174 C175 N176 -2(3) .
C173 N174 C175 C164 174.2(15) .
C165 C164 C175 N176 -163.6(19) .
C163 C164 C175 N176 23(3) .
C165 C164 C175 N174 20(3) .
C163 C164 C175 N174 -153.1(19) .
N174 C175 N176 C171 2(3) .
C164 C175 N176 C171 -173.9(15) .
N172 C171 N176 C175 -2(2) .
C144 C171 N176 C175 173.8(15) .
C206 N201 C202 C203 -1(4) .
Zn4 N201 C202 C203 169.4(19) .
N201 C202 C203 C204 5(4) .
C202 C203 C204 C205 -7(4) .
C202 C203 C204 C231 180(2) .
C203 C204 C205 C206 6(4) .
C231 C204 C205 C206 180(3) .
C202 N201 C206 C205 0(5) .
Zn4 N201 C206 C205 -171(3) .
C204 C205 C206 N201 -3(6) .
C216 N211 C212 C213 -1(5) .
Zn5C N211 C212 C213 -169(2) .
Zn5B N211 C212 C213 173(2) .
Zn5A N211 C212 C213 162(2) .
N211 C212 C213 C214 -2(4) .
C212 C213 C214 C215 2(4) .
C212 C213 C214 C235 -176(2) .
C213 C214 C215 C216 0(4) .
C235 C214 C215 C216 178(2) .
C212 N211 C216 C215 3(5) .
Zn5C N211 C216 C215 173(3) .
Zn5B N211 C216 C215 -171(2) .
Zn5A N211 C216 C215 -157(2) .
C214 C215 C216 N211 -2(5) .
C226 N221 C222 C223 -3(3) .
Zn6 N221 C222 C223 178.1(15) .
N221 C222 C223 C224 -3(3) .
C222 C223 C224 C225 6(3) .
C222 C223 C224 C233 -172.1(17) .
C223 C224 C225 C226 -4(3) .
C233 C224 C225 C226 174.5(17) .
C222 N221 C226 C225 5(3) .
Zn6 N221 C226 C225 -175.7(17) .
C224 C225 C226 N221 -2(3) .
C203 C204 C231 N236 4(3) .
C205 C204 C231 N236 -169(2) .
C203 C204 C231 N232 -177(2) .
C205 C204 C231 N232 10(3) .
N236 C231 N232 C233 -5(3) .
C204 C231 N232 C233 175.6(16) .
C231 N232 C233 N234 7(3) .
C231 N232 C233 C224 -172.3(16) .
C223 C224 C233 N232 174.9(19) .
C225 C224 C233 N232 -4(2) .
C223 C224 C233 N234 -5(3) .
C225 C224 C233 N234 176.5(16) .
N232 C233 N234 C235 -5(2) .
C224 C233 N234 C235 174.7(15) .
C233 N234 C235 N236 0(3) .
C233 N234 C235 C214 174.9(17) .
C213 C214 C235 N236 -167(2) .
C215 C214 C235 N236 15(3) .
C213 C214 C235 N234 18(3) .
C215 C214 C235 N234 -160(2) .
N232 C231 N236 C235 1(3) .
C204 C231 N236 C235 -179.8(16) .
N234 C235 N236 C231 2(3) .
C214 C235 N236 C231 -173.1(18) .
C246 N241 C242 C243 5(5) .
Zn6 N241 C242 C243 -176(3) .
N241 C242 C243 C244 -6(5) .
C242 C243 C244 C245 5(4) .
C242 C243 C244 C271 -179(3) .
C243 C244 C245 C246 -3(3) .
C271 C244 C245 C246 -179(2) .
C242 N241 C246 C245 -3(4) .
Zn6 N241 C246 C245 177.6(18) .
C244 C245 C246 N241 2(4) .
C256 N251 C252 C253 -2(2) .
Zn1 N251 C252 C253 168.6(13) 1_544
N251 C252 C253 C254 0(3) .
C252 C253 C254 C255 3(2) .
C252 C253 C254 C273 -179.7(15) .
C253 C254 C255 C256 -4(2) .
C273 C254 C255 C256 179.1(14) .
C252 N251 C256 C255 2(2) .
Zn1 N251 C256 C255 -169.8(13) 1_544
C254 C255 C256 N251 1(2) .
C266 N261 C262 C263 -3(6) .
Zn5C N261 C262 C263 177(4) 1_665
Zn5B N261 C262 C263 -179(4) 1_665
Zn5A N261 C262 C263 -172(3) 1_665
N261 C262 C263 C264 1(6) .
C262 C263 C264 C265 1(5) .
C262 C263 C264 C275 175(3) .
C263 C264 C265 C266 -1(4) .
C275 C264 C265 C266 -173.8(19) .
C262 N261 C266 C265 3(4) .
Zn5C N261 C266 C265 -176(2) 1_665
Zn5B N261 C266 C265 179.0(18) 1_665
Zn5A N261 C266 C265 173.9(19) 1_665
C264 C265 C266 N261 -1(4) .
C245 C244 C271 N276 1(3) .
C243 C244 C271 N276 -174(2) .
C245 C244 C271 N272 179.5(18) .
C243 C244 C271 N272 4(3) .
N276 C271 N272 C273 0(2) .
C244 C271 N272 C273 -178.4(13) .
C271 N272 C273 N274 -2(2) .
C271 N272 C273 C254 177.8(12) .
C255 C254 C273 N272 3(2) .
C253 C254 C273 N272 -173.7(14) .
C255 C254 C273 N274 -176.9(14) .
C253 C254 C273 N274 6(2) .
N272 C273 N274 C275 4(2) .
C254 C273 N274 C275 -175.8(12) .
C273 N274 C275 N276 -4(2) .
C273 N274 C275 C264 177.0(14) .
C265 C264 C275 N276 -161.7(18) .
C263 C264 C275 N276 25(3) .
C265 C264 C275 N274 17(3) .
C263 C264 C275 N274 -156(2) .
N272 C271 N276 C275 0(2) .
C244 C271 N276 C275 178.1(13) .
N274 C275 N276 C271 2(2) .
C264 C275 N276 C271 -178.8(14) .
C309 C301 C302 C307 -133(3) .
C304 C301 C302 C307 94(3) .
C306 C301 C302 C307 4(3) .
C309 C301 C302 C303 133(3) .
C304 C301 C302 C303 1(2) .
C306 C301 C302 C303 -89(2) .
C301 C302 C303 C308 85(2) .
C307 C302 C303 C308 2(3) .
C301 C302 C303 C304 -1(2) .
C307 C302 C303 C304 -84(3) .
C309 C301 C304 C305 128(3) .
C302 C301 C304 C305 -92(3) .
C306 C301 C304 C305 3(3) .
C309 C301 C304 C303 -142(2) .
C302 C301 C304 C303 -1(2) .
C306 C301 C304 C303 94(3) .
C308 C303 C304 C305 1(3) .
C302 C303 C304 C305 89(3) .
C308 C303 C304 C301 -87(2) .
C302 C303 C304 C301 1(2) .
C301 C304 C305 C306 -3(3) .
C303 C304 C305 C306 -92(3) .
C301 C304 C305 C308 88(3) .
C303 C304 C305 C308 -1(3) .
C308 C305 C306 C307 -2(3) .
C304 C305 C306 C307 89(3) .
C308 C305 C306 C301 -88(3) .
C304 C305 C306 C301 3(3) .
C309 C301 C306 C305 -126(3) .
C304 C301 C306 C305 -3(3) .
C302 C301 C306 C305 91(3) .
C309 C301 C306 C307 139(3) .
C304 C301 C306 C307 -98(3) .
C302 C301 C306 C307 -4(3) .
C305 C306 C307 C302 -84(3) .
C301 C306 C307 C302 4(3) .
C305 C306 C307 C308 2(3) .
C301 C306 C307 C308 91(2) .
C301 C302 C307 C306 -4(3) .
C303 C302 C307 C306 83(3) .
C301 C302 C307 C308 -90(2) .
C303 C302 C307 C308 -2(3) .
C306 C305 C308 C303 95(3) .
C304 C305 C308 C303 1(3) .
C306 C305 C308 C313 -135(3) .
C304 C305 C308 C313 131(3) .
C306 C305 C308 C307 2(3) .
C304 C305 C308 C307 -91(3) .
C304 C303 C308 C305 -1(3) .
C302 C303 C308 C305 -91(3) .
C304 C303 C308 C313 -138(3) .
C302 C303 C308 C313 133(3) .
C304 C303 C308 C307 87(3) .
C302 C303 C308 C307 -2(3) .
C306 C307 C308 C305 -2(3) .
C302 C307 C308 C305 94(3) .
C306 C307 C308 C303 -94(3) .
C302 C307 C308 C303 2(3) .
C306 C307 C308 C313 136(3) .
C302 C307 C308 C313 -127(3) .
C304 C301 C309 O311 -37(5) .
C302 C301 C309 O311 -161(4) .
C306 C301 C309 O311 71(5) .
C304 C301 C309 O310 147(3) .
C302 C301 C309 O310 23(5) .
C306 C301 C309 O310 -105(3) .
O311 C309 O310 C312 2(5) .
C301 C309 O310 C312 178(2) .
C305 C308 C313 O315 33(5) .
C303 C308 C313 O315 152(3) .
C307 C308 C313 O315 -90(5) .
C305 C308 C313 O314 -147(4) .
C303 C308 C313 O314 -28(5) .
C307 C308 C313 O314 90(4) .
O315 C313 O314 C316 -2(7) .
C308 C313 O314 C316 178(3) .
C409 C401 C402 C403 -138(5) .
C404 C401 C402 C403 -7(4) .
C406 C401 C402 C403 84(3) .
C409 C401 C402 C407 135(5) .
C404 C401 C402 C407 -94(4) .
C406 C401 C402 C407 -4(3) .
C407 C402 C403 C404 99(4) .
C401 C402 C403 C404 7(4) .
C407 C402 C403 C408 1(4) .
C401 C402 C403 C408 -91(4) .
C409 C401 C404 C403 139(5) .
C402 C401 C404 C403 6(4) .
C406 C401 C404 C403 -84(4) .
C409 C401 C404 C405 -138(5) .
C402 C401 C404 C405 89(4) .
C406 C401 C404 C405 -1(4) .
C402 C403 C404 C401 -7(4) .
C408 C403 C404 C401 90(4) .
C402 C403 C404 C405 -95(3) .
C408 C403 C404 C405 2(4) .
C401 C404 C405 C406 2(4) .
C403 C404 C405 C406 88(4) .
C401 C404 C405 C408 -89(4) .
C403 C404 C405 C408 -2(4) .
C408 C405 C406 C401 95(4) .
C404 C405 C406 C401 -1(4) .
C408 C405 C406 C407 8(4) .
C404 C405 C406 C407 -88(4) .
C409 C401 C406 C405 135(5) .
C404 C401 C406 C405 2(4) .
C402 C401 C406 C405 -88(3) .
C409 C401 C406 C407 -134(5) .
C404 C401 C406 C407 93(3) .
C402 C401 C406 C407 4(3) .
C403 C402 C407 C408 -1(4) .
C401 C402 C407 C408 90(4) .
C403 C402 C407 C406 -87(3) .
C401 C402 C407 C406 4(3) .
C405 C406 C407 C402 87(4) .
C401 C406 C407 C402 -4(3) .
C405 C406 C407 C408 -8(4) .
C401 C406 C407 C408 -99(3) .
C406 C405 C408 C413 133(6) .
C404 C405 C408 C413 -137(6) .
C406 C405 C408 C407 -9(4) .
C404 C405 C408 C407 82(4) .
C406 C405 C408 C403 -88(4) .
C404 C405 C408 C403 2(4) .
C402 C407 C408 C413 138(7) .
C406 C407 C408 C413 -132(7) .
C402 C407 C408 C405 -83(4) .
C406 C407 C408 C405 8(4) .
C402 C407 C408 C403 1(4) .
C406 C407 C408 C403 91(4) .
C402 C403 C408 C413 -134(5) .
C404 C403 C408 C413 132(5) .
C402 C403 C408 C405 91(4) .
C404 C403 C408 C405 -2(4) .
C402 C403 C408 C407 -1(4) .
C404 C403 C408 C407 -94(4) .
C404 C401 C409 O411 -134(7) .
C402 C401 C409 O411 -18(9) .
C406 C401 C409 O411 106(8) .
C404 C401 C409 O410 57(7) .
C402 C401 C409 O410 173(5) .
C406 C401 C409 O410 -63(7) .
O411 C409 O410 C412 -2(11) .
C401 C409 O410 C412 167(6) .
C405 C408 C413 O414 69(10) .
C407 C408 C413 O414 -164(6) .
C403 C408 C413 O414 -49(9) .
C405 C408 C413 O415 -93(8) .
C407 C408 C413 O415 34(11) .
C403 C408 C413 O415 149(7) .
O415 C413 O414 C416 -18(12) .
C408 C413 O414 C416 -179(6) .
C509 C501 C502 C507 136(4) .
C504 C501 C502 C507 -94(3) .
C506 C501 C502 C507 -4(3) .
C509 C501 C502 C503 -129(4) .
C504 C501 C502 C503 0(3) .
C506 C501 C502 C503 90(3) .
C501 C502 C503 C508 -87(3) .
C507 C502 C503 C508 -3(3) .
C501 C502 C503 C504 0(2) .
C507 C502 C503 C504 83(3) .
C509 C501 C504 C505 -136(3) .
C506 C501 C504 C505 -4(3) .
C502 C501 C504 C505 90(3) .
C509 C501 C504 C503 134(3) .
C506 C501 C504 C503 -94(3) .
C502 C501 C504 C503 0(3) .
C508 C503 C504 C505 -2(3) .
C502 C503 C504 C505 -88(3) .
C508 C503 C504 C501 87(3) .
C502 C503 C504 C501 0(3) .
C501 C504 C505 C506 4(3) .
C503 C504 C505 C506 93(3) .
C501 C504 C505 C508 -87(3) .
C503 C504 C505 C508 2(3) .
C504 C505 C506 C507 -90(3) .
C508 C505 C506 C507 1(3) .
C504 C505 C506 C501 -4(3) .
C508 C505 C506 C501 88(3) .
C509 C501 C506 C505 130(4) .
C504 C501 C506 C505 4(3) .
C502 C501 C506 C505 -90(3) .
C509 C501 C506 C507 -136(4) .
C504 C501 C506 C507 99(3) .
C502 C501 C506 C507 4(3) .
C505 C506 C507 C502 84(3) .
C501 C506 C507 C502 -4(3) .
C505 C506 C507 C508 -1(3) .
C501 C506 C507 C508 -89(3) .
C501 C502 C507 C506 4(3) .
C503 C502 C507 C506 -83(3) .
C501 C502 C507 C508 90(3) .
C503 C502 C507 C508 3(3) .
C506 C505 C508 C503 -95(3) .
C504 C505 C508 C503 -2(3) .
C506 C505 C508 C513 139(3) .
C504 C505 C508 C513 -128(4) .
C506 C505 C508 C507 -1(3) .
C504 C505 C508 C507 92(3) .
C502 C503 C508 C505 92(3) .
C504 C503 C508 C505 2(3) .
C502 C503 C508 C513 -134(4) .
C504 C503 C508 C513 136(4) .
C502 C503 C508 C507 3(3) .
C504 C503 C508 C507 -87(3) .
C506 C507 C508 C505 1(3) .
C502 C507 C508 C505 -95(3) .
C506 C507 C508 C503 93(3) .
C502 C507 C508 C503 -3(3) .
C506 C507 C508 C513 -139(4) .
C502 C507 C508 C513 125(4) .
C504 C501 C509 O511 72(9) .
C506 C501 C509 O511 -40(10) .
C502 C501 C509 O511 -168(8) .
C504 C501 C509 O510 -96(6) .
C506 C501 C509 O510 151(6) .
C502 C501 C509 O510 23(7) .
O511 C509 O510 C512 17(13) .
C501 C509 O510 C512 -174(6) .
C505 C508 C513 O515 77(7) .
C503 C508 C513 O515 -39(7) .
C507 C508 C513 O515 -158(6) .
C505 C508 C513 O514 -138(5) .
C503 C508 C513 O514 107(5) .
C507 C508 C513 O514 -13(6) .
O515 C513 O514 C516 -45(9) .
C508 C513 O514 C516 174(6) .
C609 C601 C602 C607 135(4) .
C604 C601 C602 C607 -95(3) .
C606 C601 C602 C607 -5(3) .
C609 C601 C602 C603 -130(4) .
C604 C601 C602 C603 0(3) .
C606 C601 C602 C603 89(3) .
C601 C602 C603 C608 -87(3) .
C607 C602 C603 C608 -4(3) .
C601 C602 C603 C604 0(3) .
C607 C602 C603 C604 83(3) .
C609 C601 C604 C605 -135(3) .
C606 C601 C604 C605 -5(3) .
C602 C601 C604 C605 90(3) .
C609 C601 C604 C603 135(3) .
C606 C601 C604 C603 -94(3) .
C602 C601 C604 C603 0(3) .
C608 C603 C604 C601 86(3) .
C602 C603 C604 C601 0(3) .
C608 C603 C604 C605 -3(3) .
C602 C603 C604 C605 -89(3) .
C601 C604 C605 C606 5(3) .
C603 C604 C605 C606 94(3) .
C601 C604 C605 C608 -87(3) .
C603 C604 C605 C608 3(3) .
C608 C605 C606 C607 2(3) .
C604 C605 C606 C607 -90(3) .
C608 C605 C606 C601 88(3) .
C604 C605 C606 C601 -5(3) .
C609 C601 C606 C605 131(4) .
C604 C601 C606 C605 5(3) .
C602 C601 C606 C605 -89(3) .
C609 C601 C606 C607 -135(3) .
C604 C601 C606 C607 99(3) .
C602 C601 C606 C607 5(3) .
C605 C606 C607 C602 84(3) .
C601 C606 C607 C602 -5(3) .
C605 C606 C607 C608 -2(3) .
C601 C606 C607 C608 -90(2) .
C601 C602 C607 C606 5(3) .
C603 C602 C607 C606 -82(3) .
C601 C602 C607 C608 91(3) .
C603 C602 C607 C608 4(3) .
C606 C605 C608 C603 -95(3) .
C604 C605 C608 C603 -3(3) .
C606 C605 C608 C613 137(4) .
C604 C605 C608 C613 -130(4) .
C606 C605 C608 C607 -2(3) .
C604 C605 C608 C607 91(3) .
C602 C603 C608 C605 92(3) .
C604 C603 C608 C605 3(3) .
C602 C603 C608 C613 -133(3) .
C604 C603 C608 C613 138(3) .
C602 C603 C608 C607 4(3) .
C604 C603 C608 C607 -85(3) .
C606 C607 C608 C605 2(3) .
C602 C607 C608 C605 -95(3) .
C606 C607 C608 C603 93(3) .
C602 C607 C608 C603 -4(3) .
C606 C607 C608 C613 -138(4) .
C602 C607 C608 C613 126(4) .
C604 C601 C609 O611 -106(6) .
C606 C601 C609 O611 141(6) .
C602 C601 C609 O611 13(8) .
C604 C601 C609 O610 55(7) .
C606 C601 C609 O610 -57(7) .
C602 C601 C609 O610 174(6) .
O611 C609 O610 C612 -1(11) .
C601 C609 O610 C612 -165(7) .
C605 C608 C613 O615 -1(7) .
C603 C608 C613 O615 -118(5) .
C607 C608 C613 O615 123(6) .
C605 C608 C613 O614 180(5) .
C603 C608 C613 O614 64(6) .
C607 C608 C613 O614 -56(6) .
O615 C613 O614 C616 -11(9) .
C608 C613 O614 C616 168(5) .
C709 C701 C702 C703 -134(5) .
C704 C701 C702 C703 -6(4) .
C706 C701 C702 C703 85(3) .
C709 C701 C702 C707 138(5) .
C704 C701 C702 C707 -94(4) .
C706 C701 C702 C707 -3(3) .
C707 C702 C703 C704 98(4) .
C701 C702 C703 C704 6(4) .
C707 C702 C703 C708 0(4) .
C701 C702 C703 C708 -92(4) .
C709 C701 C704 C703 137(5) .
C702 C701 C704 C703 5(4) .
C706 C701 C704 C703 -84(4) .
C709 C701 C704 C705 -141(5) .
C702 C701 C704 C705 88(4) .
C706 C701 C704 C705 -2(3) .
C702 C703 C704 C701 -6(4) .
C708 C703 C704 C701 91(4) .
C702 C703 C704 C705 -94(3) .
C708 C703 C704 C705 3(4) .
C701 C704 C705 C706 2(4) .
C703 C704 C705 C706 89(3) .
C701 C704 C705 C708 -90(4) .
C703 C704 C705 C708 -3(4) .
C708 C705 C706 C701 94(4) .
C704 C705 C706 C701 -2(4) .
C708 C705 C706 C707 7(4) .
C704 C705 C706 C707 -89(4) .
C709 C701 C706 C705 135(5) .
C704 C701 C706 C705 2(4) .
C702 C701 C706 C705 -88(3) .
C709 C701 C706 C707 -135(5) .
C704 C701 C706 C707 93(3) .
C702 C701 C706 C707 3(3) .
C703 C702 C707 C708 0(4) .
C701 C702 C707 C708 90(4) .
C703 C702 C707 C706 -87(3) .
C701 C702 C707 C706 3(3) .
C705 C706 C707 C702 88(4) .
C701 C706 C707 C702 -3(3) .
C705 C706 C707 C708 -7(4) .
C701 C706 C707 C708 -98(3) .
C706 C705 C708 C713 135(7) .
C704 C705 C708 C713 -134(7) .
C706 C705 C708 C707 -7(4) .
C704 C705 C708 C707 83(4) .
C706 C705 C708 C703 -87(4) .
C704 C705 C708 C703 3(4) .
C702 C707 C708 C713 134(6) .
C706 C707 C708 C713 -136(6) .
C702 C707 C708 C705 -83(4) .
C706 C707 C708 C705 7(4) .
C702 C707 C708 C703 0(4) .
C706 C707 C708 C703 90(4) .
C702 C703 C708 C713 -132(5) .
C704 C703 C708 C713 134(5) .
C702 C703 C708 C705 91(4) .
C704 C703 C708 C705 -3(4) .
C702 C703 C708 C707 0(4) .
C704 C703 C708 C707 -94(4) .
C704 C701 C709 O711 -143(8) .
C702 C701 C709 O711 -28(11) .
C706 C701 C709 O711 96(9) .
C704 C701 C709 O710 50(7) .
C702 C701 C709 O710 165(5) .
C706 C701 C709 O710 -71(7) .
O711 C709 O710 C712 6(13) .
C701 C709 O710 C712 173(6) .
C705 C708 C713 O714 150(6) .
C707 C708 C713 O714 -81(9) .
C703 C708 C713 O714 31(9) .
C705 C708 C713 O715 -46(10) .
C707 C708 C713 O715 84(7) .
C703 C708 C713 O715 -165(7) .
O715 C713 O714 C716 6(11) .
C708 C713 O714 C716 170(7) .
C95A C90A C91A C92A -64(5) .
C90A C91A C92A C93A 63(5) .
C91A C92A C93A C94A -61(6) .
C92A C93A C94A C95A 59(6) .
C93A C94A C95A C90A -60(6) .
C91A C90A C95A C94A 64(5) .
C95B C90B C91B C92B -62(4) .
C90B C91B C92B C93B 60(5) .
C91B C92B C93B C94B -59(5) .
C92B C93B C94B C95B 62(5) .
C91B C90B C95B C94B 63(4) .
C93B C94B C95B C90B -64(5) .
C95E C90E C91E C92E 67(7) .
C90E C91E C92E C93E -46(11) .
C91E C92E C93E C94E -19(12) .
C92E C93E C94E C95E 69(7) .
C93E C94E C95E C90E -48(11) .
C91E C90E C95E C94E -17(13) .
C95D C90D C91D C92D 47(10) .
C90D C91D C92D C93D 17(11) .
C91D C92D C93D C94D -68(6) .
C92D C93D C94D C95D 49(10) .
C91D C90D C95D C94D -66(7) .
C93D C94D C95D C90D 15(12) .
