#------------------------------------------------------------------------------
#$Date: 2017-04-25 08:39:03 +0300 (Tue, 25 Apr 2017) $
#$Revision: 195748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/58/1545861.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_1545861
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            'C61.47 H64.79 I6.01 N12 O4.06 Zn3'
_chemical_formula_weight         1995.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 99.681(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.4746(8)
_cell_length_b                   15.0255(3)
_cell_length_c                   30.1535(9)
_cell_measurement_reflns_used    13143
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.3290
_cell_measurement_theta_min      4.2160
_cell_volume                     15397.0(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2332
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.219
_diffrn_reflns_theta_min         3.450
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.404
_exptl_absorpt_correction_T_max  0.303
_exptl_absorpt_correction_T_min  0.091
_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    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             7670
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         15886
_refine_ls_number_restraints     431
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0563P)²+291.9056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14374
_reflns_number_total             15886
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            de5035.cif
_cod_data_source_block           nobiletin
_cod_database_code               1545861
_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   0.120
_shelx_estimated_absorpt_t_max   0.329
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.36863(5) 0.59477(10) 0.44686(6) 0.0721(5) Uani 1 1 d . . . . .
Zn3 Zn 0.58275(4) 1.12515(8) 0.09529(4) 0.0462(3) Uani 1 1 d . . . . .
N101 N 0.4139(3) 0.5048(6) 0.4500(3) 0.058(2) Uani 1 1 d . . . . .
C102 C 0.4282(5) 0.4886(13) 0.4131(6) 0.110(7) Uani 1 1 d . . . . .
H102 H 0.4163 0.5182 0.3864 0.132 Uiso 1 1 calc R U . . .
C103 C 0.4585(5) 0.4327(13) 0.4104(5) 0.100(6) Uani 1 1 d . . . . .
H103 H 0.4664 0.4204 0.3823 0.120 Uiso 1 1 calc R U . . .
C104 C 0.4778(3) 0.3938(6) 0.4499(3) 0.049(2) Uani 1 1 d . . . . .
C105 C 0.4627(3) 0.4065(7) 0.4877(4) 0.055(2) Uani 1 1 d . . . . .
H105 H 0.4738 0.3768 0.5146 0.066 Uiso 1 1 calc R U . . .
C106 C 0.4308(3) 0.4631(7) 0.4873(4) 0.060(3) Uani 1 1 d . . . . .
H106 H 0.4207 0.4724 0.5144 0.072 Uiso 1 1 calc R U . . .
N111 N 0.6375(3) 0.3447(5) 0.3180(3) 0.054(2) Uani 1 1 d . . . . .
C112 C 0.6126(5) 0.4045(10) 0.3273(6) 0.097(6) Uani 1 1 d . . . . .
H112 H 0.6120 0.4612 0.3133 0.117 Uiso 1 1 calc R U . . .
C113 C 0.5871(5) 0.3880(11) 0.3566(6) 0.106(7) Uani 1 1 d . . . . .
H113 H 0.5680 0.4314 0.3606 0.127 Uiso 1 1 calc R U . . .
C114 C 0.5888(3) 0.3115(7) 0.3798(3) 0.048(2) Uani 1 1 d . . . . .
C115 C 0.6171(6) 0.2567(10) 0.3749(7) 0.123(8) Uani 1 1 d . . . . .
H115 H 0.6210 0.2041 0.3926 0.148 Uiso 1 1 calc R U . . .
C116 C 0.6409(6) 0.2754(10) 0.3443(8) 0.135(10) Uani 1 1 d . . . . .
H116 H 0.6616 0.2348 0.3420 0.162 Uiso 1 1 calc R U . . .
N121 N 0.5667(2) -0.0208(5) 0.5508(3) 0.0464(17) Uani 1 1 d . . . . .
C122 C 0.5897(5) 0.0023(10) 0.5220(6) 0.104(6) Uani 1 1 d . . . . .
H122 H 0.6116 -0.0350 0.5200 0.125 Uiso 1 1 calc R U . . .
C123 C 0.5846(5) 0.0754(10) 0.4949(6) 0.103(7) Uani 1 1 d . . . . .
H123 H 0.6022 0.0886 0.4747 0.124 Uiso 1 1 calc R U . . .
C124 C 0.5523(3) 0.1303(6) 0.4980(3) 0.046(2) Uani 1 1 d . . . . .
C125 C 0.5278(3) 0.1064(7) 0.5270(3) 0.048(2) Uani 1 1 d . . . . .
H125 H 0.5054 0.1417 0.5295 0.057 Uiso 1 1 calc R U . . .
C126 C 0.5356(3) 0.0318(7) 0.5520(4) 0.054(2) Uani 1 1 d . . . . .
H126 H 0.5179 0.0159 0.5717 0.065 Uiso 1 1 calc R U . . .
C131 C 0.5122(3) 0.3346(6) 0.4472(3) 0.0430(19) Uani 1 1 d . . . . .
N132 N 0.5342(3) 0.3543(5) 0.4167(3) 0.0490(18) Uani 1 1 d . . . . .
C133 C 0.5631(3) 0.2964(6) 0.4143(3) 0.0435(19) Uani 1 1 d . . . . .
N134 N 0.5702(2) 0.2222(5) 0.4392(3) 0.0424(16) Uani 1 1 d . . . . .
C135 C 0.5467(2) 0.2108(6) 0.4700(3) 0.0389(17) Uani 1 1 d . . . . .
N136 N 0.5173(2) 0.2657(5) 0.4764(3) 0.0421(16) Uani 1 1 d . . . . .
N141 N 0.6848(3) 0.4984(5) 0.2774(3) 0.054(2) Uani 1 1 d . . . . .
C142 C 0.6636(4) 0.5529(7) 0.2492(5) 0.071(4) Uani 1 1 d . . . . .
H142 H 0.6439 0.5285 0.2266 0.086 Uiso 1 1 calc R U . . .
C143 C 0.6686(4) 0.6447(6) 0.2509(4) 0.063(3) Uani 1 1 d . . . . .
H143 H 0.6526 0.6822 0.2299 0.075 Uiso 1 1 calc R U . . .
C144 C 0.6971(3) 0.6801(6) 0.2832(4) 0.048(2) Uani 1 1 d . . . . .
C145 C 0.7192(4) 0.6220(7) 0.3123(5) 0.067(3) Uani 1 1 d . . . . .
H145 H 0.7397 0.6439 0.3346 0.081 Uiso 1 1 calc R U . . .
C146 C 0.7115(4) 0.5330(8) 0.3093(5) 0.068(3) Uani 1 1 d . . . . .
H146 H 0.7260 0.4943 0.3309 0.082 Uiso 1 1 calc R U . . .
N151 N 0.6218(2) 1.0547(5) 0.1427(3) 0.0468(18) Uani 1 1 d . . . . .
C152 C 0.6511(3) 1.0935(6) 0.1699(4) 0.052(2) Uani 1 1 d . . . . .
H152 H 0.6568 1.1542 0.1649 0.063 Uiso 1 1 calc R U . . .
C153 C 0.6739(3) 1.0493(6) 0.2054(3) 0.051(2) Uani 1 1 d . . . . .
H153 H 0.6944 1.0795 0.2246 0.061 Uiso 1 1 calc R U . . .
C154 C 0.6665(3) 0.9617(6) 0.2124(3) 0.0416(19) Uani 1 1 d . . . . .
C155 C 0.6362(4) 0.9200(7) 0.1837(5) 0.076(4) Uani 1 1 d . . . . .
H155 H 0.6312 0.8583 0.1867 0.092 Uiso 1 1 calc R U . . .
C156 C 0.6136(4) 0.9696(7) 0.1509(5) 0.079(4) Uani 1 1 d . . . . .
H156 H 0.5913 0.9426 0.1333 0.095 Uiso 1 1 calc R U . . .
N161 N 0.8259(3) 1.0320(6) 0.4016(3) 0.058(2) Uani 1 1 d . . . . .
C162 C 0.8045(4) 1.0757(7) 0.3673(4) 0.071(4) Uani 1 1 d . . . . .
H162 H 0.8094 1.1373 0.3637 0.085 Uiso 1 1 calc R U . . .
C163 C 0.7756(3) 1.0352(6) 0.3371(4) 0.059(3) Uani 1 1 d . . . . .
H163 H 0.7607 1.0685 0.3134 0.071 Uiso 1 1 calc R U . . .
C164 C 0.7684(3) 0.9448(6) 0.3418(3) 0.045(2) Uani 1 1 d . . . . .
C165 C 0.7903(3) 0.8994(7) 0.3775(4) 0.055(2) Uani 1 1 d . . . . .
H165 H 0.7862 0.8377 0.3819 0.066 Uiso 1 1 calc R U . . .
C166 C 0.8185(4) 0.9465(7) 0.4069(4) 0.060(3) Uani 1 1 d . . . . .
H166 H 0.8331 0.9159 0.4318 0.072 Uiso 1 1 calc R U . . .
C171 C 0.7034(3) 0.7795(6) 0.2847(4) 0.046(2) Uani 1 1 d . . . . .
N172 N 0.6807(2) 0.8237(4) 0.2524(3) 0.0428(17) Uani 1 1 d . . . . .
C173 C 0.6896(3) 0.9101(6) 0.2492(3) 0.0428(19) Uani 1 1 d . . . . .
N174 N 0.7180(2) 0.9515(5) 0.2766(3) 0.0413(16) Uani 1 1 d . . . . .
C175 C 0.7376(3) 0.9018(6) 0.3097(3) 0.0411(18) Uani 1 1 d . . . . .
N176 N 0.7315(2) 0.8123(4) 0.3142(3) 0.0423(16) Uani 1 1 d . . . . .
C201 C 0.5573(6) 0.7865(13) 0.2416(7) 0.047(4) Uani 0.508(6) 1 d . . P A 1
C202 C 0.5669(7) 0.7034(16) 0.2626(8) 0.062(6) Uani 0.508(6) 1 d . . P A 1
H202 H 0.5556 0.6509 0.2484 0.075 Uiso 0.508(6) 1 calc R U P A 1
C203 C 0.5920(8) 0.6963(15) 0.3030(8) 0.064(6) Uani 0.508(6) 1 d . . P A 1
O206 O 0.5721(5) 0.8590(9) 0.2605(5) 0.059(4) Uani 0.508(6) 1 d . . P A 1
C204 C 0.6102(8) 0.7827(16) 0.3234(9) 0.065(6) Uani 0.508(6) 1 d . . P A 1
C205 C 0.5983(6) 0.8583(12) 0.2995(7) 0.046(4) Uani 0.508(6) 1 d . . P A 1
C207 C 0.6097(7) 0.9436(15) 0.3121(10) 0.067(6) Uani 0.508(6) 1 d . . P A 1
C208 C 0.6395(9) 0.945(2) 0.3580(9) 0.076(7) Uani 0.508(6) 1 d . . P A 1
C209 C 0.6504(8) 0.8727(19) 0.3778(10) 0.073(7) Uani 0.508(6) 1 d . . P A 1
C210 C 0.6380(7) 0.7868(17) 0.3641(9) 0.068(6) Uani 0.508(6) 1 d . . P A 1
C211 C 0.5309(6) 0.7958(14) 0.2000(8) 0.050(5) Uani 0.508(6) 1 d . . P A 1
C212 C 0.5162(6) 0.8824(13) 0.1838(9) 0.060(6) Uani 0.508(6) 1 d . . P A 1
H212 H 0.5263 0.9338 0.2001 0.072 Uiso 0.508(6) 1 calc R U P A 1
C213 C 0.4889(10) 0.8930(18) 0.1465(10) 0.082(8) Uani 0.508(6) 1 d . . P A 1
H213 H 0.4791 0.9509 0.1383 0.098 Uiso 0.508(6) 1 calc R U P A 1
C214 C 0.4745(6) 0.8190(17) 0.1194(8) 0.060(5) Uani 0.508(6) 1 d . . P A 1
C215 C 0.4898(6) 0.7347(14) 0.1339(7) 0.050(4) Uani 0.508(6) 1 d . . P A 1
C216 C 0.5141(7) 0.7266(15) 0.1724(8) 0.058(5) Uani 0.508(6) 1 d . . P A 1
H216 H 0.5209 0.6678 0.1823 0.070 Uiso 0.508(6) 1 calc R U P A 1
O217 O 0.5999(7) 0.6211(11) 0.3215(7) 0.094(7) Uani 0.508(6) 1 d . . P A 1
O218 O 0.6041(7) 1.0158(12) 0.2910(8) 0.085(6) Uani 0.508(6) 1 d . U P A 1
C219 C 0.5652(10) 1.059(3) 0.2902(16) 0.119(15) Uani 0.508(6) 1 d . U P A 1
H21A H 0.5640 1.1142 0.2730 0.178 Uiso 0.508(6) 1 calc R U P A 1
H21B H 0.5443 1.0184 0.2761 0.178 Uiso 0.508(6) 1 calc R U P A 1
H21C H 0.5615 1.0717 0.3211 0.178 Uiso 0.508(6) 1 calc R U P A 1
O220 O 0.6479(7) 1.0347(13) 0.3713(8) 0.090(6) Uani 0.508(6) 1 d . . P A 1
C221 C 0.6849(8) 1.0611(19) 0.3772(14) 0.096(11) Uani 0.508(6) 1 d . . P A 1
H22A H 0.6864 1.1238 0.3863 0.144 Uiso 0.508(6) 1 calc R U P A 1
H22B H 0.7006 1.0249 0.4007 0.144 Uiso 0.508(6) 1 calc R U P A 1
H22C H 0.6952 1.0543 0.3490 0.144 Uiso 0.508(6) 1 calc R U P A 1
O222 O 0.6762(7) 0.8809(17) 0.4186(10) 0.123(10) Uani 0.508(6) 1 d D U P A 1
C223 C 0.7088(14) 0.822(4) 0.4337(13) 0.18(3) Uani 0.508(6) 1 d D U P A 1
H22D H 0.7225 0.8415 0.4632 0.275 Uiso 0.508(6) 1 calc R U P A 1
H22E H 0.6990 0.7613 0.4359 0.275 Uiso 0.508(6) 1 calc R U P A 1
H22F H 0.7271 0.8233 0.4121 0.275 Uiso 0.508(6) 1 calc R U P A 1
O224 O 0.6507(6) 0.7130(14) 0.3852(6) 0.082(6) Uani 0.508(6) 1 d . . P A 1
C225 C 0.6301(10) 0.672(3) 0.4177(13) 0.105(11) Uani 0.508(6) 1 d . . P A 1
H22G H 0.6441 0.6183 0.4296 0.158 Uiso 0.508(6) 1 calc R U P A 1
H22H H 0.6288 0.7140 0.4423 0.158 Uiso 0.508(6) 1 calc R U P A 1
H22I H 0.6033 0.6566 0.4032 0.158 Uiso 0.508(6) 1 calc R U P A 1
O226 O 0.4490(5) 0.8251(10) 0.0824(5) 0.066(4) Uani 0.508(6) 1 d . . P A 1
C227 C 0.4319(9) 0.9101(18) 0.0688(10) 0.079(7) Uani 0.508(6) 1 d . . P A 1
H22J H 0.4135 0.9035 0.0405 0.119 Uiso 0.508(6) 1 calc R U P A 1
H22K H 0.4179 0.9328 0.0922 0.119 Uiso 0.508(6) 1 calc R U P A 1
H22L H 0.4528 0.9520 0.0646 0.119 Uiso 0.508(6) 1 calc R U P A 1
O228 O 0.4746(5) 0.6699(10) 0.1041(5) 0.065(4) Uani 0.508(6) 1 d . . P A 1
C229 C 0.4813(13) 0.5865(17) 0.1163(9) 0.108(14) Uani 0.508(6) 1 d . . P A 1
H22M H 0.4690 0.5471 0.0921 0.162 Uiso 0.508(6) 1 calc R U P A 1
H22N H 0.5098 0.5757 0.1224 0.162 Uiso 0.508(6) 1 calc R U P A 1
H22O H 0.4703 0.5747 0.1436 0.162 Uiso 0.508(6) 1 calc R U P A 1
I11A I 0.3960(3) 0.7235(5) 0.3982(4) 0.0716(18) Uani 0.48(3) 1 d . . P B 1
I12A I 0.3482(2) 0.6124(12) 0.5174(4) 0.088(3) Uani 0.48(3) 1 d . . P B 1
Zn2A Zn 0.6717(3) 0.3605(5) 0.2694(3) 0.0478(13) Uani 0.68(3) 1 d . . P C 1
I21A I 0.73327(14) 0.2663(5) 0.2938(3) 0.0762(12) Uani 0.68(3) 1 d . . P C 1
I22A I 0.62992(18) 0.3401(3) 0.19280(12) 0.0776(10) Uani 0.68(3) 1 d . . P C 1
I31A I 0.52413(11) 1.1535(4) 0.13571(13) 0.0543(6) Uani 0.85(2) 1 d . . P D 1
I32A I 0.61963(19) 1.2353(3) 0.05501(12) 0.0593(6) Uani 0.85(2) 1 d . . P D 1
I11B I 0.3849(5) 0.7304(6) 0.4123(7) 0.070(4) Uani 0.27(3) 1 d . . P B 2
I12B I 0.3442(5) 0.5835(8) 0.5260(4) 0.073(3) Uani 0.27(3) 1 d . . P B 2
Zn2B Zn 0.6777(8) 0.3672(15) 0.2757(9) 0.084(6) Uani 0.32(3) 1 d . . P C 2
I21B I 0.7384(5) 0.2851(8) 0.3091(9) 0.093(3) Uani 0.32(3) 1 d . . P C 2
I22B I 0.6373(5) 0.3378(7) 0.1973(5) 0.101(3) Uani 0.32(3) 1 d . . P C 2
I31B I 0.5302(7) 1.1740(14) 0.1288(7) 0.053(3) Uani 0.15(2) 1 d . . P D 2
I32B I 0.6321(9) 1.2205(11) 0.0556(5) 0.053(4) Uani 0.15(2) 1 d . . P D 2
I11C I 0.3821(7) 0.7432(10) 0.4210(12) 0.139(8) Uani 0.25(3) 1 d . . P B 3
I12C I 0.3426(6) 0.560(3) 0.5275(8) 0.129(8) Uani 0.25(3) 1 d . . P B 3
C90A C 0.5073(19) 0.307(2) 0.243(2) 0.166(16) Uani 0.5 1 d D U P E -3
H90A H 0.5298 0.2953 0.2677 0.199 Uiso 0.5 1 calc R U P E -3
H90B H 0.4994 0.2504 0.2280 0.199 Uiso 0.5 1 calc R U P E -3
C91A C 0.5205(17) 0.372(3) 0.2095(16) 0.160(15) Uani 0.5 1 d D U P E -3
H91A H 0.5000 0.3742 0.1822 0.193 Uiso 0.5 1 calc R U P E -3
H91B H 0.5449 0.3494 0.2005 0.193 Uiso 0.5 1 calc R U P E -3
C92A C 0.5280(16) 0.468(3) 0.227(2) 0.192(17) Uani 0.5 1 d D U P E -3
H92A H 0.5360 0.5064 0.2040 0.230 Uiso 0.5 1 calc R U P E -3
H92B H 0.5493 0.4680 0.2540 0.230 Uiso 0.5 1 calc R U P E -3
C93A C 0.4894(16) 0.503(2) 0.241(2) 0.177(16) Uani 0.5 1 d D U P E -3
H93A H 0.4930 0.5645 0.2521 0.213 Uiso 0.5 1 calc R U P E -3
H93B H 0.4681 0.5022 0.2144 0.213 Uiso 0.5 1 calc R U P E -3
C94A C 0.4782(18) 0.442(3) 0.2780(19) 0.168(15) Uani 0.5 1 d D U P E -3
H94A H 0.4991 0.4460 0.3048 0.202 Uiso 0.5 1 calc R U P E -3
H94B H 0.4535 0.4644 0.2866 0.202 Uiso 0.5 1 calc R U P E -3
C95A C 0.4726(16) 0.344(3) 0.2642(19) 0.161(15) Uani 0.5 1 d D U P E -3
H95A H 0.4480 0.3381 0.2421 0.193 Uiso 0.5 1 calc R U P E -3
H95B H 0.4697 0.3083 0.2909 0.193 Uiso 0.5 1 calc R U P E -3
C90C C 0.598(2) 1.072(5) 0.272(2) 0.29(3) Uani 0.492(6) 1 d D U P A 2
H90C H 0.6013 1.0315 0.2474 0.352 Uiso 0.492(6) 1 calc R U P A 2
H90D H 0.5959 1.1335 0.2601 0.352 Uiso 0.492(6) 1 calc R U P A 2
C91C C 0.6345(19) 1.066(6) 0.308(3) 0.30(3) Uani 0.492(6) 1 d D U P A 2
H91C H 0.6366 1.1218 0.3261 0.361 Uiso 0.492(6) 1 calc R U P A 2
H91D H 0.6578 1.0633 0.2930 0.361 Uiso 0.492(6) 1 calc R U P A 2
C92C C 0.6358(19) 0.987(6) 0.340(3) 0.33(3) Uani 0.492(6) 1 d D U P A 2
H92C H 0.6588 0.9924 0.3647 0.394 Uiso 0.492(6) 1 calc R U P A 2
H92D H 0.6383 0.9309 0.3239 0.394 Uiso 0.492(6) 1 calc R U P A 2
C93C C 0.597(3) 0.987(6) 0.360(2) 0.35(3) Uani 0.492(6) 1 d D U P A 2
H93C H 0.5979 0.9401 0.3836 0.425 Uiso 0.492(6) 1 calc R U P A 2
H93D H 0.5931 1.0453 0.3741 0.425 Uiso 0.492(6) 1 calc R U P A 2
C94C C 0.564(2) 0.968(5) 0.320(3) 0.35(3) Uani 0.492(6) 1 d D U P A 2
H94C H 0.5697 0.9142 0.3040 0.426 Uiso 0.492(6) 1 calc R U P A 2
H94D H 0.5385 0.9580 0.3315 0.426 Uiso 0.492(6) 1 calc R U P A 2
C95C C 0.5596(17) 1.049(7) 0.289(3) 0.34(3) Uani 0.492(6) 1 d D U P A 2
H95C H 0.5391 1.0367 0.2622 0.407 Uiso 0.492(6) 1 calc R U P A 2
H95D H 0.5509 1.1012 0.3045 0.407 Uiso 0.492(6) 1 calc R U P A 2
C90D C 0.526(3) 0.801(6) 0.163(3) 0.29(3) Uani 0.492(6) 1 d D U P A 2
H90E H 0.5404 0.8424 0.1466 0.346 Uiso 0.492(6) 1 calc R U P A 2
H90F H 0.4971 0.8100 0.1521 0.346 Uiso 0.492(6) 1 calc R U P A 2
C91D C 0.537(3) 0.704(6) 0.153(2) 0.32(3) Uani 0.492(6) 1 d D U P A 2
H91E H 0.5645 0.7024 0.1487 0.382 Uiso 0.492(6) 1 calc R U P A 2
H91F H 0.5200 0.6832 0.1253 0.382 Uiso 0.492(6) 1 calc R U P A 2
C92D C 0.531(2) 0.643(4) 0.192(3) 0.33(3) Uani 0.492(6) 1 d D U P A 2
H92E H 0.5344 0.5799 0.1838 0.399 Uiso 0.492(6) 1 calc R U P A 2
H92F H 0.5047 0.6505 0.1999 0.399 Uiso 0.492(6) 1 calc R U P A 2
C93D C 0.563(3) 0.666(6) 0.234(3) 0.32(3) Uani 0.492(6) 1 d D U P A 2
H93E H 0.5870 0.6320 0.2323 0.386 Uiso 0.492(6) 1 calc R U P A 2
H93F H 0.5528 0.6478 0.2615 0.386 Uiso 0.492(6) 1 calc R U P A 2
C94D C 0.571(2) 0.766(7) 0.235(2) 0.31(3) Uani 0.492(6) 1 d D U P A 2
H94E H 0.5793 0.7852 0.2668 0.366 Uiso 0.492(6) 1 calc R U P A 2
H94F H 0.5936 0.7782 0.2190 0.366 Uiso 0.492(6) 1 calc R U P A 2
C95D C 0.535(3) 0.818(5) 0.213(3) 0.30(3) Uani 0.492(6) 1 d D U P A 2
H95E H 0.5401 0.8829 0.2186 0.361 Uiso 0.492(6) 1 calc R U P A 2
H95F H 0.5124 0.8015 0.2276 0.361 Uiso 0.492(6) 1 calc R U P A 2
C90E C 0.7084(19) 1.040(4) 0.5776(19) 0.22(2) Uani 0.492(6) 1 d D U P A 2
H90G H 0.7093 1.0065 0.6061 0.270 Uiso 0.492(6) 1 calc R U P A 2
H90H H 0.6823 1.0686 0.5699 0.270 Uiso 0.492(6) 1 calc R U P A 2
C91E C 0.716(2) 0.977(3) 0.540(2) 0.26(2) Uani 0.492(6) 1 d D U P A 2
H91G H 0.7392 0.9393 0.5499 0.314 Uiso 0.492(6) 1 calc R U P A 2
H91H H 0.6928 0.9374 0.5306 0.314 Uiso 0.492(6) 1 calc R U P A 2
C92E C 0.723(2) 1.035(4) 0.4994(18) 0.27(2) Uani 0.492(6) 1 d D U P A 2
H92G H 0.7511 1.0380 0.4984 0.324 Uiso 0.492(6) 1 calc R U P A 2
H92H H 0.7094 1.0071 0.4710 0.324 Uiso 0.492(6) 1 calc R U P A 2
C93E C 0.7062(18) 1.128(4) 0.5040(18) 0.23(2) Uani 0.492(6) 1 d D U P A 2
H93G H 0.6783 1.1239 0.5079 0.281 Uiso 0.492(6) 1 calc R U P A 2
H93H H 0.7073 1.1623 0.4761 0.281 Uiso 0.492(6) 1 calc R U P A 2
C94E C 0.730(2) 1.178(3) 0.544(2) 0.24(2) Uani 0.492(6) 1 d D U P A 2
H94G H 0.7133 1.2258 0.5543 0.284 Uiso 0.492(6) 1 calc R U P A 2
H94H H 0.7534 1.2054 0.5357 0.284 Uiso 0.492(6) 1 calc R U P A 2
C95E C 0.7415(18) 1.111(4) 0.5825(17) 0.24(2) Uani 0.492(6) 1 d D U P A 2
H95G H 0.7440 1.1405 0.6121 0.283 Uiso 0.492(6) 1 calc R U P A 2
H95H H 0.7670 1.0825 0.5800 0.283 Uiso 0.492(6) 1 calc R U P A 2
C90F C 0.655(4) 0.708(15) 0.431(4) 0.58(6) Uani 0.492(6) 1 d D U P A 2
H90I H 0.6771 0.7511 0.4375 0.691 Uiso 0.492(6) 1 calc R U P A 2
H90J H 0.6553 0.6700 0.4578 0.691 Uiso 0.492(6) 1 calc R U P A 2
C91F C 0.660(3) 0.650(10) 0.390(7) 0.57(6) Uani 0.492(6) 1 d D U P A 2
H91I H 0.6590 0.5863 0.3979 0.687 Uiso 0.492(6) 1 calc R U P A 2
H91J H 0.6863 0.6618 0.3815 0.687 Uiso 0.492(6) 1 calc R U P A 2
C92F C 0.627(6) 0.674(9) 0.351(3) 0.57(6) Uani 0.492(6) 1 d D U P A 2
H92I H 0.6268 0.7386 0.3455 0.689 Uiso 0.492(6) 1 calc R U P A 2
H92J H 0.6319 0.6434 0.3231 0.689 Uiso 0.492(6) 1 calc R U P A 2
C93F C 0.588(4) 0.643(10) 0.363(6) 0.57(6) Uani 0.492(6) 1 d D U P A 2
H93I H 0.5877 0.5782 0.3677 0.689 Uiso 0.492(6) 1 calc R U P A 2
H93J H 0.5659 0.6579 0.3379 0.689 Uiso 0.492(6) 1 calc R U P A 2
C94F C 0.581(3) 0.692(14) 0.406(6) 0.57(6) Uani 0.492(6) 1 d D U P A 2
H94I H 0.5560 0.7248 0.4008 0.688 Uiso 0.492(6) 1 calc R U P A 2
H94J H 0.5806 0.6486 0.4306 0.688 Uiso 0.492(6) 1 calc R U P A 2
C95F C 0.616(6) 0.758(7) 0.420(4) 0.58(6) Uani 0.492(6) 1 d D U P A 2
H95I H 0.6110 0.7927 0.4460 0.692 Uiso 0.492(6) 1 calc R U P A 2
H95J H 0.6167 0.7997 0.3945 0.692 Uiso 0.492(6) 1 calc R U P A 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
_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
-2 -10 -3 0.0637 -2.1462 -9.5947 -2.6286 0.7141 -0.5453 -0.4391
-22 1 7 0.0819 -21.9981 1.0094 6.9991 -0.6165 -0.7947 0.0691
19 -5 -6 0.0806 18.9934 -5.0090 -5.9965 0.8744 0.4651 -0.1784
-12 -8 7 0.0532 -12.0084 -7.9954 7.0073 0.3947 -0.9356 -0.0559
-18 -1 -9 0.0914 -18.0045 -0.9985 -9.0088 -0.4712 -0.5318 -0.7195
-8 2 -16 0.0802 -8.0022 1.9964 -16.0131 -0.5066 0.0694 -0.8374
-7 9 7 0.0528 -6.9877 9.0067 6.9969 -0.8752 0.1403 0.5100
-5 -9 8 0.0475 -5.0090 -8.9972 8.0100 0.6728 -0.7663 0.0606
22 0 -1 0.0807 22.0009 -0.0068 -0.9960 0.5816 0.7603 0.2546
6 -3 -19 0.0621 5.9917 -3.0099 -19.0087 0.2577 0.3211 -0.9375
1 0 19 0.0812 1.0051 0.0072 19.0122 0.1776 -0.2438 0.9464
-13 3 17 0.0672 -12.9926 3.0112 17.0060 -0.4611 -0.5291 0.7427
5 6 14 0.0709 5.0112 6.0053 14.0058 -0.2503 0.2847 0.9316
5 -10 -1 0.0692 4.9857 -9.5050 -1.1597 0.9093 -0.3202 -0.2660
-13 7 9 0.0519 -12.9898 7.0088 8.9982 -0.8550 -0.1989 0.4669
14 0 13 0.0785 14.0041 0.0011 13.0111 0.4784 0.2845 0.8314
-11 -7 10 0.0460 -11.0064 -6.9943 10.0087 0.3627 -0.8922 0.1344
14 -5 -13 0.0711 13.9913 -5.0103 -13.0019 0.6848 0.3979 -0.5910
5 9 -7 0.0456 5.0117 8.9983 -7.0078 -0.6648 0.7518 -0.0114
-4 -8 12 0.0541 -4.0093 -7.9962 12.0115 0.6487 -0.7377 0.2999
-6 -9 5 0.0495 -6.0121 -8.9988 5.0059 0.6221 -0.7564 -0.1006
17 6 -7 0.0647 17.0075 5.9946 -7.0020 -0.0955 0.9985 0.0666
16 6 4 0.0733 16.0096 5.9993 4.0060 -0.0350 0.8038 0.5928
15 4 -14 0.0692 15.0033 3.9917 -14.0071 -0.0395 0.9264 -0.3631
0 10 4 0.0570 0.0151 10.0042 3.9982 -0.7940 0.4748 0.4888
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 N161 100.5(4) . 3_445
N101 Zn1 I12A 111.8(5) . .
N161 Zn1 I12A 111.1(4) 3_445 .
N101 Zn1 I11B 110.4(5) . .
N161 Zn1 I11B 107.1(4) 3_445 .
N101 Zn1 I11C 115.7(8) . .
N161 Zn1 I11C 111.2(6) 3_445 .
N101 Zn1 I12B 105.6(4) . .
N161 Zn1 I12B 105.4(5) 3_445 .
I11B Zn1 I12B 125.1(5) . .
N101 Zn1 I11A 99.5(4) . .
N161 Zn1 I11A 104.1(3) 3_445 .
I12A Zn1 I11A 126.5(2) . .
N101 Zn1 I12C 101.0(6) . .
N161 Zn1 I12C 101.2(6) 3_445 .
I11C Zn1 I12C 124.1(6) . .
N121 Zn3 N151 97.5(3) 6_565 .
N121 Zn3 I31B 112.0(6) 6_565 .
N151 Zn3 I31B 108.7(5) . .
N121 Zn3 I32A 106.7(2) 6_565 .
N151 Zn3 I32A 110.2(3) . .
N121 Zn3 I31A 106.6(2) 6_565 .
N151 Zn3 I31A 103.2(3) . .
I32A Zn3 I31A 128.42(8) . .
N121 Zn3 I32B 103.8(5) 6_565 .
N151 Zn3 I32B 101.2(6) . .
I31B Zn3 I32B 128.9(3) . .
C102 N101 C106 117.2(10) . .
C102 N101 Zn1 118.2(8) . .
C106 N101 Zn1 124.6(8) . .
N101 C102 C103 124.7(13) . .
N101 C102 H102 117.7 . .
C103 C102 H102 117.7 . .
C102 C103 C104 118.1(14) . .
C102 C103 H103 120.9 . .
C104 C103 H103 120.9 . .
C105 C104 C103 118.0(11) . .
C105 C104 C131 123.6(9) . .
C103 C104 C131 118.2(10) . .
C104 C105 C106 120.0(10) . .
C104 C105 H105 120.0 . .
C106 C105 H105 120.0 . .
N101 C106 C105 121.8(11) . .
N101 C106 H106 119.1 . .
C105 C106 H106 119.1 . .
C116 N111 C112 114.4(11) . .
C116 N111 Zn2A 121.7(9) . .
C112 N111 Zn2A 123.7(8) . .
C116 N111 Zn2B 120.4(10) . .
C112 N111 Zn2B 123.7(10) . .
N111 C112 C113 122.1(12) . .
N111 C112 H112 119.0 . .
C113 C112 H112 119.0 . .
C114 C113 C112 121.0(13) . .
C114 C113 H113 119.5 . .
C112 C113 H113 119.5 . .
C115 C114 C113 116.9(11) . .
C115 C114 C133 121.7(10) . .
C113 C114 C133 120.9(10) . .
C114 C115 C116 119.5(12) . .
C114 C115 H115 120.2 . .
C116 C115 H115 120.2 . .
N111 C116 C115 125.0(13) . .
N111 C116 H116 117.5 . .
C115 C116 H116 117.5 . .
C122 N121 C126 115.9(9) . .
C122 N121 Zn3 119.9(7) . 6_566
C126 N121 Zn3 123.9(7) . 6_566
N121 C122 C123 125.2(12) . .
N121 C122 H122 117.4 . .
C123 C122 H122 117.4 . .
C122 C123 C124 117.3(11) . .
C122 C123 H123 121.3 . .
C124 C123 H123 121.3 . .
C125 C124 C123 118.3(9) . .
C125 C124 C135 123.4(9) . .
C123 C124 C135 118.4(9) . .
C126 C125 C124 119.3(9) . .
C126 C125 H125 120.3 . .
C124 C125 H125 120.3 . .
N121 C126 C125 124.0(10) . .
N121 C126 H126 118.0 . .
C125 C126 H126 118.0 . .
N132 C131 N136 126.8(9) . .
N132 C131 C104 117.2(8) . .
N136 C131 C104 116.0(8) . .
C131 N132 C133 114.4(8) . .
N132 C133 N134 125.4(9) . .
N132 C133 C114 118.4(8) . .
N134 C133 C114 116.1(8) . .
C135 N134 C133 114.6(8) . .
N134 C135 N136 125.4(8) . .
N134 C135 C124 117.8(8) . .
N136 C135 C124 116.7(8) . .
C135 N136 C131 113.1(8) . .
C142 N141 C146 118.1(9) . .
C142 N141 Zn2B 123.4(11) . .
C146 N141 Zn2B 118.5(11) . .
C142 N141 Zn2A 116.8(8) . .
C146 N141 Zn2A 125.1(7) . .
N141 C142 C143 123.0(11) . .
N141 C142 H142 118.5 . .
C143 C142 H142 118.5 . .
C144 C143 C142 118.7(10) . .
C144 C143 H143 120.6 . .
C142 C143 H143 120.6 . .
C143 C144 C145 117.6(9) . .
C143 C144 C171 119.3(9) . .
C145 C144 C171 123.1(10) . .
C146 C145 C144 120.0(11) . .
C146 C145 H145 120.0 . .
C144 C145 H145 120.0 . .
N141 C146 C145 122.5(11) . .
N141 C146 H146 118.7 . .
C145 C146 H146 118.7 . .
C152 N151 C156 117.8(9) . .
C152 N151 Zn3 122.7(6) . .
C156 N151 Zn3 118.8(7) . .
N151 C152 C153 122.8(9) . .
N151 C152 H152 118.6 . .
C153 C152 H152 118.6 . .
C154 C153 C152 119.1(9) . .
C154 C153 H153 120.5 . .
C152 C153 H153 120.5 . .
C153 C154 C155 118.7(9) . .
C153 C154 C173 122.2(8) . .
C155 C154 C173 119.2(8) . .
C156 C155 C154 118.7(9) . .
C156 C155 H155 120.6 . .
C154 C155 H155 120.6 . .
N151 C156 C155 122.7(10) . .
N151 C156 H156 118.6 . .
C155 C156 H156 118.6 . .
C166 N161 C162 118.5(9) . .
C166 N161 Zn1 119.6(7) . 3
C162 N161 Zn1 121.8(7) . 3
N161 C162 C163 122.6(10) . .
N161 C162 H162 118.7 . .
C163 C162 H162 118.7 . .
C162 C163 C164 119.1(10) . .
C162 C163 H163 120.5 . .
C164 C163 H163 120.5 . .
C165 C164 C163 118.4(9) . .
C165 C164 C175 122.5(9) . .
C163 C164 C175 119.0(9) . .
C164 C165 C166 118.3(9) . .
C164 C165 H165 120.8 . .
C166 C165 H165 120.8 . .
N161 C166 C165 122.9(10) . .
N161 C166 H166 118.5 . .
C165 C166 H166 118.5 . .
N176 C171 N172 126.5(8) . .
N176 C171 C144 119.1(8) . .
N172 C171 C144 114.2(9) . .
C171 N172 C173 115.2(8) . .
N174 C173 N172 124.2(8) . .
N174 C173 C154 118.2(8) . .
N172 C173 C154 117.6(8) . .
C173 N174 C175 115.6(7) . .
N174 C175 N176 123.7(8) . .
N174 C175 C164 117.9(8) . .
N176 C175 C164 118.3(8) . .
C171 N176 C175 114.5(8) . .
O206 C201 C202 120.2(19) . .
O206 C201 C211 116.8(18) . .
C202 C201 C211 123.1(19) . .
C203 C202 C201 122(2) . .
C203 C202 H202 119.0 . .
C201 C202 H202 119.0 . .
O217 C203 C202 121(2) . .
O217 C203 C204 123(2) . .
C202 C203 C204 116(2) . .
C201 O206 C205 122.0(16) . .
C205 C204 C210 121(2) . .
C205 C204 C203 115(2) . .
C210 C204 C203 124(2) . .
O206 C205 C204 124.0(19) . .
O206 C205 C207 110.5(19) . .
C204 C205 C207 125(2) . .
O218 C207 C205 131(3) . .
O218 C207 C208 117(2) . .
C205 C207 C208 112(2) . .
C209 C208 O220 130(3) . .
C209 C208 C207 120(2) . .
O220 C208 C207 110(3) . .
C208 C209 O222 116(3) . .
C208 C209 C210 127(3) . .
O222 C209 C210 117(3) . .
O224 C210 C209 125(2) . .
O224 C210 C204 120(2) . .
C209 C210 C204 115(2) . .
C216 C211 C201 126(2) . .
C216 C211 C212 112(2) . .
C201 C211 C212 121.2(18) . .
C213 C212 C211 123(2) . .
C213 C212 H212 118.6 . .
C211 C212 H212 118.6 . .
C212 C213 C214 121(2) . .
C212 C213 H213 119.5 . .
C214 C213 H213 119.5 . .
O226 C214 C215 119(2) . .
O226 C214 C213 124(2) . .
C215 C214 C213 117(2) . .
C216 C215 O228 129(2) . .
C216 C215 C214 120(2) . .
O228 C215 C214 110.7(19) . .
C215 C216 C211 127(2) . .
C215 C216 H216 116.7 . .
C211 C216 H216 116.7 . .
C207 O218 C219 116(3) . .
O218 C219 H21A 109.5 . .
O218 C219 H21B 109.5 . .
H21A C219 H21B 109.5 . .
O218 C219 H21C 109.5 . .
H21A C219 H21C 109.5 . .
H21B C219 H21C 109.5 . .
C221 O220 C208 118(2) . .
O220 C221 H22A 109.5 . .
O220 C221 H22B 109.5 . .
H22A C221 H22B 109.5 . .
O220 C221 H22C 109.5 . .
H22A C221 H22C 109.5 . .
H22B C221 H22C 109.5 . .
C209 O222 C223 125(3) . .
O222 C223 H22D 109.5 . .
O222 C223 H22E 109.5 . .
H22D C223 H22E 109.5 . .
O222 C223 H22F 109.5 . .
H22D C223 H22F 109.5 . .
H22E C223 H22F 109.5 . .
C210 O224 C225 122(2) . .
O224 C225 H22G 109.5 . .
O224 C225 H22H 109.5 . .
H22G C225 H22H 109.5 . .
O224 C225 H22I 109.5 . .
H22G C225 H22I 109.5 . .
H22H C225 H22I 109.5 . .
C214 O226 C227 119(2) . .
O226 C227 H22J 109.5 . .
O226 C227 H22K 109.5 . .
H22J C227 H22K 109.5 . .
O226 C227 H22L 109.5 . .
H22J C227 H22L 109.5 . .
H22K C227 H22L 109.5 . .
C229 O228 C215 118(2) . .
O228 C229 H22M 109.5 . .
O228 C229 H22N 109.5 . .
H22M C229 H22N 109.5 . .
O228 C229 H22O 109.5 . .
H22M C229 H22O 109.5 . .
H22N C229 H22O 109.5 . .
N111 Zn2A N141 99.7(5) . .
N111 Zn2A I22A 109.4(5) . .
N141 Zn2A I22A 107.4(4) . .
N111 Zn2A I21A 106.3(4) . .
N141 Zn2A I21A 111.0(5) . .
I22A Zn2A I21A 121.0(4) . .
N141 Zn2B N111 103.8(12) . .
N141 Zn2B I21B 113.0(11) . .
N111 Zn2B I21B 105.9(9) . .
N141 Zn2B I22B 103.8(9) . .
N111 Zn2B I22B 102.9(11) . .
I21B Zn2B I22B 125.1(10) . .
C91A C90A C95A 112(2) . .
C91A C90A H90A 109.2 . .
C95A C90A H90A 109.2 . .
C91A C90A H90B 109.2 . .
C95A C90A H90B 109.2 . .
H90A C90A H90B 107.9 . .
C90A C91A C92A 114(3) . .
C90A C91A H91A 108.7 . .
C92A C91A H91A 108.7 . .
C90A C91A H91B 108.7 . .
C92A C91A H91B 108.7 . .
H91A C91A H91B 107.6 . .
C91A C92A C93A 108(2) . .
C91A C92A H92A 110.2 . .
C93A C92A H92A 110.2 . .
C91A C92A H92B 110.2 . .
C93A C92A H92B 110.2 . .
H92A C92A H92B 108.5 . .
C94A C93A C92A 109(3) . .
C94A C93A H93A 109.9 . .
C92A C93A H93A 109.9 . .
C94A C93A H93B 109.9 . .
C92A C93A H93B 109.9 . .
H93A C93A H93B 108.3 . .
C95A C94A C93A 114(3) . .
C95A C94A H94A 108.8 . .
C93A C94A H94A 108.8 . .
C95A C94A H94B 108.8 . .
C93A C94A H94B 108.8 . .
H94A C94A H94B 107.7 . .
C94A C95A C90A 113(2) . .
C94A C95A H95A 109.1 . .
C90A C95A H95A 109.1 . .
C94A C95A H95B 109.1 . .
C90A C95A H95B 109.1 . .
H95A C95A H95B 107.8 . .
C91C C90C C95C 115(3) . .
C91C C90C H90C 108.6 . .
C95C C90C H90C 108.6 . .
C91C C90C H90D 108.6 . .
C95C C90C H90D 108.6 . .
H90C C90C H90D 107.6 . .
C90C C91C C92C 115(3) . .
C90C C91C H91C 108.4 . .
C92C C91C H91C 108.4 . .
C90C C91C H91D 108.4 . .
C92C C91C H91D 108.4 . .
H91C C91C H91D 107.5 . .
C91C C92C C93C 108(3) . .
C91C C92C H92C 110.1 . .
C93C C92C H92C 110.1 . .
C91C C92C H92D 110.1 . .
C93C C92C H92D 110.1 . .
H92C C92C H92D 108.4 . .
C94C C93C C92C 106(3) . .
C94C C93C H93C 110.5 . .
C92C C93C H93C 110.5 . .
C94C C93C H93D 110.5 . .
C92C C93C H93D 110.5 . .
H93C C93C H93D 108.7 . .
C95C C94C C93C 108(3) . .
C95C C94C H94C 110.0 . .
C93C C94C H94C 110.0 . .
C95C C94C H94D 110.0 . .
C93C C94C H94D 110.0 . .
H94C C94C H94D 108.4 . .
C90C C95C C94C 113(3) . .
C90C C95C H95C 109.0 . .
C94C C95C H95C 109.0 . .
C90C C95C H95D 109.0 . .
C94C C95C H95D 109.0 . .
H95C C95C H95D 107.8 . .
C95D C90D C91D 109(2) . .
C95D C90D H90E 109.8 . .
C91D C90D H90E 109.8 . .
C95D C90D H90F 109.8 . .
C91D C90D H90F 109.8 . .
H90E C90D H90F 108.2 . .
C90D C91D C92D 111(3) . .
C90D C91D H91E 109.5 . .
C92D C91D H91E 109.5 . .
C90D C91D H91F 109.5 . .
C92D C91D H91F 109.5 . .
H91E C91D H91F 108.0 . .
C91D C92D C93D 109(3) . .
C91D C92D H92E 109.8 . .
C93D C92D H92E 109.8 . .
C91D C92D H92F 109.8 . .
C93D C92D H92F 109.8 . .
H92E C92D H92F 108.3 . .
C92D C93D C94D 111(2) . .
C92D C93D H93E 109.5 . .
C94D C93D H93E 109.5 . .
C92D C93D H93F 109.5 . .
C94D C93D H93F 109.5 . .
H93E C93D H93F 108.1 . .
C95D C94D C93D 110(3) . .
C95D C94D H94E 109.6 . .
C93D C94D H94E 109.6 . .
C95D C94D H94F 109.6 . .
C93D C94D H94F 109.6 . .
H94E C94D H94F 108.1 . .
C94D C95D C90D 111(3) . .
C94D C95D H95E 109.4 . .
C90D C95D H95E 109.4 . .
C94D C95D H95F 109.4 . .
C90D C95D H95F 109.4 . .
H95E C95D H95F 108.0 . .
C91E C90E C95E 106(3) . .
C91E C90E H90G 110.5 . .
C95E C90E H90G 110.5 . .
C91E C90E H90H 110.5 . .
C95E C90E H90H 110.5 . .
H90G C90E H90H 108.7 . .
C92E C91E C90E 108(2) . .
C92E C91E H91G 110.1 . .
C90E C91E H91G 110.1 . .
C92E C91E H91H 110.1 . .
C90E C91E H91H 110.1 . .
H91G C91E H91H 108.5 . .
C93E C92E C91E 110(3) . .
C93E C92E H92G 109.7 . .
C91E C92E H92G 109.7 . .
C93E C92E H92H 109.7 . .
C91E C92E H92H 109.7 . .
H92G C92E H92H 108.2 . .
C92E C93E C94E 111(3) . .
C92E C93E H93G 109.3 . .
C94E C93E H93G 109.3 . .
C92E C93E H93H 109.3 . .
C94E C93E H93H 109.3 . .
H93G C93E H93H 108.0 . .
C93E C94E C95E 108(2) . .
C93E C94E H94G 110.1 . .
C95E C94E H94G 110.1 . .
C93E C94E H94H 110.1 . .
C95E C94E H94H 110.1 . .
H94G C94E H94H 108.4 . .
C94E C95E C90E 106(2) . .
C94E C95E H95G 110.5 . .
C90E C95E H95G 110.5 . .
C94E C95E H95H 110.5 . .
C90E C95E H95H 110.5 . .
H95G C95E H95H 108.7 . .
C91F C90F C95F 108(3) . .
C91F C90F H90I 110.1 . .
C95F C90F H90I 110.1 . .
C91F C90F H90J 110.1 . .
C95F C90F H90J 110.1 . .
H90I C90F H90J 108.4 . .
C90F C91F C92F 108(3) . .
C90F C91F H91I 110.0 . .
C92F C91F H91I 110.0 . .
C90F C91F H91J 110.0 . .
C92F C91F H91J 110.0 . .
H91I C91F H91J 108.4 . .
C93F C92F C91F 109(3) . .
C93F C92F H92I 109.9 . .
C91F C92F H92I 109.9 . .
C93F C92F H92J 109.9 . .
C91F C92F H92J 109.9 . .
H92I C92F H92J 108.3 . .
C92F C93F C94F 108(3) . .
C92F C93F H93I 110.1 . .
C94F C93F H93I 110.1 . .
C92F C93F H93J 110.1 . .
C94F C93F H93J 110.1 . .
H93I C93F H93J 108.4 . .
C95F C94F C93F 109(3) . .
C95F C94F H94I 110.0 . .
C93F C94F H94I 110.0 . .
C95F C94F H94J 110.0 . .
C93F C94F H94J 110.0 . .
H94I C94F H94J 108.4 . .
C94F C95F C90F 111(3) . .
C94F C95F H95I 109.4 . .
C90F C95F H95I 109.4 . .
C94F C95F H95J 109.4 . .
C90F C95F H95J 109.4 . .
H95I C95F H95J 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N101 2.055(9) .
Zn1 N161 2.061(8) 3_445
Zn1 I12A 2.366(9) .
Zn1 I11B 2.397(16) .
Zn1 I11C 2.432(16) .
Zn1 I12B 2.666(18) .
Zn1 I11A 2.693(8) .
Zn1 I12C 2.78(3) .
Zn3 N121 2.077(8) 6_565
Zn3 N151 2.079(8) .
Zn3 I31B 2.34(2) .
Zn3 I32A 2.520(3) .
Zn3 I31A 2.565(4) .
Zn3 I32B 2.66(3) .
N101 C102 1.313(18) .
N101 C106 1.333(14) .
C102 C103 1.36(2) .
C102 H102 0.9500 .
C103 C104 1.391(16) .
C103 H103 0.9500 .
C104 C105 1.344(15) .
C104 C131 1.495(13) .
C105 C106 1.389(14) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C116 1.302(16) .
N111 C112 1.308(17) .
N111 Zn2A 2.044(13) .
N111 Zn2B 2.06(3) .
C112 C113 1.367(19) .
C112 H112 0.9500 .
C113 C114 1.342(16) .
C113 H113 0.9500 .
C114 C115 1.301(17) .
C114 C133 1.496(13) .
C115 C116 1.365(19) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C122 1.319(16) .
N121 C126 1.336(13) .
N121 Zn3 2.077(8) 6_566
C122 C123 1.362(17) .
C122 H122 0.9500 .
C123 C124 1.400(15) .
C123 H123 0.9500 .
C124 C125 1.361(14) .
C124 C135 1.470(12) .
C125 C126 1.354(13) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N132 1.320(13) .
C131 N136 1.352(11) .
N132 C133 1.334(13) .
C133 N134 1.344(12) .
N134 C135 1.341(12) .
C135 N136 1.348(11) .
N141 C142 1.311(15) .
N141 C146 1.323(15) .
N141 Zn2B 1.99(2) .
N141 Zn2A 2.126(12) .
C142 C143 1.390(14) .
C142 H142 0.9500 .
C143 C144 1.368(15) .
C143 H143 0.9500 .
C144 C145 1.375(14) .
C144 C171 1.509(12) .
C145 C146 1.363(16) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C152 1.327(12) .
N151 C156 1.341(13) .
C152 C153 1.386(13) .
C152 H152 0.9500 .
C153 C154 1.363(13) .
C153 H153 0.9500 .
C154 C155 1.388(13) .
C154 C173 1.473(12) .
C155 C156 1.371(15) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C166 1.325(14) .
N161 C162 1.338(14) .
N161 Zn1 2.061(8) 3
C162 C163 1.373(14) .
C162 H162 0.9500 .
C163 C164 1.393(13) .
C163 H163 0.9500 .
C164 C165 1.387(14) .
C164 C175 1.461(12) .
C165 C166 1.393(15) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N176 1.297(13) .
C171 N172 1.322(12) .
N172 C173 1.341(11) .
C173 N174 1.326(11) .
N174 C175 1.335(11) .
C175 N176 1.372(11) .
C201 O206 1.29(2) .
C201 C202 1.41(3) .
C201 C211 1.43(3) .
C202 C203 1.38(3) .
C202 H202 0.9500 .
C203 O217 1.27(3) .
C203 C204 1.52(3) .
O206 C205 1.36(3) .
C204 C205 1.37(3) .
C204 C210 1.42(4) .
C205 C207 1.37(3) .
C207 O218 1.26(3) .
C207 C208 1.58(4) .
C208 C209 1.27(4) .
C208 O220 1.42(3) .
C209 O222 1.40(4) .
C209 C210 1.40(4) .
C210 O224 1.32(3) .
C211 C216 1.39(3) .
C211 C212 1.45(3) .
C212 C213 1.35(4) .
C212 H212 0.9500 .
C213 C214 1.42(4) .
C213 H213 0.9500 .
C214 O226 1.30(3) .
C214 C215 1.41(3) .
C215 C216 1.32(3) .
C215 O228 1.37(3) .
C216 H216 0.9500 .
O218 C219 1.49(4) .
C219 H21A 0.9800 .
C219 H21B 0.9800 .
C219 H21C 0.9800 .
O220 C221 1.32(3) .
C221 H22A 0.9800 .
C221 H22B 0.9800 .
C221 H22C 0.9800 .
O222 C223 1.441(19) .
C223 H22D 0.9800 .
C223 H22E 0.9800 .
C223 H22F 0.9800 .
O224 C225 1.44(4) .
C225 H22G 0.9800 .
C225 H22H 0.9800 .
C225 H22I 0.9800 .
O226 C227 1.44(3) .
C227 H22J 0.9800 .
C227 H22K 0.9800 .
C227 H22L 0.9800 .
O228 C229 1.31(3) .
C229 H22M 0.9800 .
C229 H22N 0.9800 .
C229 H22O 0.9800 .
Zn2A I22A 2.526(9) .
Zn2A I21A 2.554(9) .
Zn2B I21B 2.49(2) .
Zn2B I22B 2.57(2) .
C90A C91A 1.54(2) .
C90A C95A 1.54(2) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.54(2) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A C93A 1.55(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 .
C90C C91C 1.52(2) .
C90C C95C 1.53(2) .
C90C H90C 0.9900 .
C90C H90D 0.9900 .
C91C C92C 1.53(2) .
C91C H91C 0.9900 .
C91C H91D 0.9900 .
C92C C93C 1.56(2) .
C92C H92C 0.9900 .
C92C H92D 0.9900 .
C93C C94C 1.55(2) .
C93C H93C 0.9900 .
C93C H93D 0.9900 .
C94C C95C 1.54(2) .
C94C H94C 0.9900 .
C94C H94D 0.9900 .
C95C H95C 0.9900 .
C95C H95D 0.9900 .
C90D C95D 1.53(2) .
C90D C91D 1.54(2) .
C90D H90E 0.9900 .
C90D H90F 0.9900 .
C91D C92D 1.54(2) .
C91D H91E 0.9900 .
C91D H91F 0.9900 .
C92D C93D 1.54(2) .
C92D H92E 0.9900 .
C92D H92F 0.9900 .
C93D C94D 1.54(2) .
C93D H93E 0.9900 .
C93D H93F 0.9900 .
C94D C95D 1.53(2) .
C94D H94E 0.9900 .
C94D H94F 0.9900 .
C95D H95E 0.9900 .
C95D H95F 0.9900 .
C90E C91E 1.54(2) .
C90E C95E 1.55(2) .
C90E H90G 0.9900 .
C90E H90H 0.9900 .
C91E C92E 1.54(2) .
C91E H91G 0.9900 .
C91E H91H 0.9900 .
C92E C93E 1.53(2) .
C92E H92G 0.9900 .
C92E H92H 0.9900 .
C93E C94E 1.53(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 .
C90F C91F 1.54(2) .
C90F C95F 1.54(2) .
C90F H90I 0.9900 .
C90F H90J 0.9900 .
C91F C92F 1.54(2) .
C91F H91I 0.9900 .
C91F H91J 0.9900 .
C92F C93F 1.54(2) .
C92F H92I 0.9900 .
C92F H92J 0.9900 .
C93F C94F 1.54(2) .
C93F H93I 0.9900 .
C93F H93J 0.9900 .
C94F C95F 1.54(2) .
C94F H94I 0.9900 .
C94F H94J 0.9900 .
C95F H95I 0.9900 .
C95F H95J 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
C102 H102 I11A 0.95 3.20 3.704(19) 115.3 .
C106 H106 I12A 0.95 3.28 3.852(16) 120.5 .
C106 H106 I12B 0.95 3.19 3.84(2) 126.8 .
C106 H106 I12C 0.95 3.08 3.75(2) 128.8 .
C112 H112 O217 0.95 2.46 3.28(2) 145.3 .
C116 H116 I21A 0.95 3.11 3.756(16) 127.0 .
C116 H116 I21B 0.95 3.07 3.694(19) 124.2 .
C122 H122 I32A 0.95 3.19 3.803(13) 124.1 6_566
C122 H122 I32B 0.95 3.03 3.724(17) 131.3 6_566
C126 H126 I31A 0.95 3.18 3.823(11) 126.6 6_566
C126 H126 I31B 0.95 3.32 3.886(19) 120.1 6_566
C142 H142 I22A 0.95 3.02 3.714(12) 131.1 .
C142 H142 I22B 0.95 3.00 3.639(15) 126.2 .
C146 H146 I21B 0.95 3.25 3.838(16) 121.6 .
C152 H152 I22A 0.95 3.10 3.861(10) 137.9 1_565
C152 H152 I22B 0.95 3.04 3.810(14) 139.2 1_565
C155 H155 I11A 0.95 3.27 3.888(13) 124.2 2_655
C162 H162 I11A 0.95 3.26 3.842(13) 121.6 3
C162 H162 I11B 0.95 3.10 3.696(16) 122.6 3
C162 H162 I11C 0.95 3.22 3.83(2) 124.0 3
C163 H163 I21A 0.95 3.14 3.904(11) 138.2 1_565
C166 H166 I32A 0.95 3.15 3.887(10) 135.2 4_645
C166 H166 I32B 0.95 3.17 3.881(15) 133.0 4_645
C221 H22B O222 0.98 2.41 3.02(4) 119.3 .
C223 H22E O224 0.98 2.19 2.80(6) 119.5 .
C225 H22I O217 0.98 2.50 3.01(4) 112.0 .
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
C106 N101 C102 C103 0(3) .
Zn1 N101 C102 C103 178.4(17) .
N101 C102 C103 C104 -4(3) .
C102 C103 C104 C105 7(3) .
C102 C103 C104 C131 -177.9(16) .
C103 C104 C105 C106 -5.3(19) .
C131 C104 C105 C106 179.6(10) .
C102 N101 C106 C105 2(2) .
Zn1 N101 C106 C105 -176.5(9) .
C104 C105 C106 N101 1.1(18) .
C116 N111 C112 C113 -11(3) .
Zn2A N111 C112 C113 172.8(16) .
Zn2B N111 C112 C113 -178.0(18) .
N111 C112 C113 C114 5(3) .
C112 C113 C114 C115 4(3) .
C112 C113 C114 C133 175.3(16) .
C113 C114 C115 C116 -6(3) .
C133 C114 C115 C116 -177.0(19) .
C112 N111 C116 C115 10(3) .
Zn2A N111 C116 C115 -174(2) .
Zn2B N111 C116 C115 177(2) .
C114 C115 C116 N111 -1(4) .
C126 N121 C122 C123 2(3) .
Zn3 N121 C122 C123 -172.2(18) 6_566
N121 C122 C123 C124 0(3) .
C122 C123 C124 C125 -1(3) .
C122 C123 C124 C135 178.5(16) .
C123 C124 C125 C126 1.0(18) .
C135 C124 C125 C126 -178.9(9) .
C122 N121 C126 C125 -2.1(19) .
Zn3 N121 C126 C125 171.4(8) 6_566
C124 C125 C126 N121 0.8(17) .
C105 C104 C131 N132 -152.3(10) .
C103 C104 C131 N132 32.7(16) .
C105 C104 C131 N136 28.2(14) .
C103 C104 C131 N136 -146.9(13) .
N136 C131 N132 C133 3.1(14) .
C104 C131 N132 C133 -176.5(8) .
C131 N132 C133 N134 1.3(14) .
C131 N132 C133 C114 178.2(8) .
C115 C114 C133 N132 -178.6(15) .
C113 C114 C133 N132 10.3(17) .
C115 C114 C133 N134 -1.4(18) .
C113 C114 C133 N134 -172.5(13) .
N132 C133 N134 C135 -3.3(13) .
C114 C133 N134 C135 179.7(8) .
C133 N134 C135 N136 1.4(13) .
C133 N134 C135 C124 179.0(8) .
C125 C124 C135 N134 -172.7(9) .
C123 C124 C135 N134 7.4(16) .
C125 C124 C135 N136 5.0(14) .
C123 C124 C135 N136 -174.9(12) .
N134 C135 N136 C131 2.1(13) .
C124 C135 N136 C131 -175.4(8) .
N132 C131 N136 C135 -4.6(13) .
C104 C131 N136 C135 174.9(8) .
C146 N141 C142 C143 1(2) .
Zn2B N141 C142 C143 179.6(14) .
Zn2A N141 C142 C143 179.2(12) .
N141 C142 C143 C144 0(2) .
C142 C143 C144 C145 0(2) .
C142 C143 C144 C171 178.7(12) .
C143 C144 C145 C146 -2(2) .
C171 C144 C145 C146 179.3(12) .
C142 N141 C146 C145 -4(2) .
Zn2B N141 C146 C145 178.2(14) .
Zn2A N141 C146 C145 178.8(11) .
C144 C145 C146 N141 4(2) .
C156 N151 C152 C153 1.4(18) .
Zn3 N151 C152 C153 171.2(9) .
N151 C152 C153 C154 1.3(18) .
C152 C153 C154 C155 -0.2(18) .
C152 C153 C154 C173 179.5(10) .
C153 C154 C155 C156 -3(2) .
C173 C154 C155 C156 176.9(13) .
C152 N151 C156 C155 -5(2) .
Zn3 N151 C156 C155 -175.4(13) .
C154 C155 C156 N151 6(3) .
C166 N161 C162 C163 -1(2) .
Zn1 N161 C162 C163 -179.2(11) 3
N161 C162 C163 C164 -1(2) .
C162 C163 C164 C165 1.4(18) .
C162 C163 C164 C175 179.9(11) .
C163 C164 C165 C166 -0.3(17) .
C175 C164 C165 C166 -178.7(10) .
C162 N161 C166 C165 2.1(19) .
Zn1 N161 C166 C165 -179.6(9) 3
C164 C165 C166 N161 -1.5(19) .
C143 C144 C171 N176 -177.2(11) .
C145 C144 C171 N176 1.5(17) .
C143 C144 C171 N172 -2.2(15) .
C145 C144 C171 N172 176.5(11) .
N176 C171 N172 C173 3.8(15) .
C144 C171 N172 C173 -170.8(9) .
C171 N172 C173 N174 -2.3(15) .
C171 N172 C173 C154 177.2(9) .
C153 C154 C173 N174 1.2(15) .
C155 C154 C173 N174 -179.0(11) .
C153 C154 C173 N172 -178.2(10) .
C155 C154 C173 N172 1.5(16) .
N172 C173 N174 C175 -1.6(14) .
C154 C173 N174 C175 178.9(8) .
C173 N174 C175 N176 4.5(14) .
C173 N174 C175 C164 -178.2(9) .
C165 C164 C175 N174 179.6(10) .
C163 C164 C175 N174 1.2(15) .
C165 C164 C175 N176 -2.9(15) .
C163 C164 C175 N176 178.6(10) .
N172 C171 N176 C175 -1.2(15) .
C144 C171 N176 C175 173.2(9) .
N174 C175 N176 C171 -3.3(14) .
C164 C175 N176 C171 179.4(9) .
O206 C201 C202 C203 0(3) .
C211 C201 C202 C203 -179(2) .
C201 C202 C203 O217 179(2) .
C201 C202 C203 C204 -2(3) .
C202 C201 O206 C205 3(3) .
C211 C201 O206 C205 -178.3(17) .
O217 C203 C204 C205 -179(2) .
C202 C203 C204 C205 2(3) .
O217 C203 C204 C210 1(4) .
C202 C203 C204 C210 -178(2) .
C201 O206 C205 C204 -3(3) .
C201 O206 C205 C207 179.5(18) .
C210 C204 C205 O206 180(2) .
C203 C204 C205 O206 0(3) .
C210 C204 C205 C207 -3(3) .
C203 C204 C205 C207 178(2) .
O206 C205 C207 O218 -11(3) .
C204 C205 C207 O218 171(2) .
O206 C205 C207 C208 178.6(17) .
C204 C205 C207 C208 1(3) .
O218 C207 C208 C209 -171(3) .
C205 C207 C208 C209 1(3) .
O218 C207 C208 O220 13(3) .
C205 C207 C208 O220 -175(2) .
O220 C208 C209 O222 -3(5) .
C207 C208 C209 O222 -179(2) .
O220 C208 C209 C210 174(3) .
C207 C208 C209 C210 -2(4) .
C208 C209 C210 O224 179(3) .
O222 C209 C210 O224 -5(4) .
C208 C209 C210 C204 0(4) .
O222 C209 C210 C204 177(2) .
C205 C204 C210 O224 -176(2) .
C203 C204 C210 O224 3(4) .
C205 C204 C210 C209 2(4) .
C203 C204 C210 C209 -178(2) .
O206 C201 C211 C216 175(2) .
C202 C201 C211 C216 -7(3) .
O206 C201 C211 C212 -10(3) .
C202 C201 C211 C212 168(2) .
C216 C211 C212 C213 1(3) .
C201 C211 C212 C213 -175(2) .
C211 C212 C213 C214 -4(4) .
C212 C213 C214 O226 -178(2) .
C212 C213 C214 C215 1(4) .
O226 C214 C215 C216 -177(2) .
C213 C214 C215 C216 4(3) .
O226 C214 C215 O228 1(3) .
C213 C214 C215 O228 -178(2) .
O228 C215 C216 C211 175(2) .
C214 C215 C216 C211 -8(4) .
C201 C211 C216 C215 -180(2) .
C212 C211 C216 C215 5(3) .
C205 C207 O218 C219 81(4) .
C208 C207 O218 C219 -109(3) .
C209 C208 O220 C221 62(4) .
C207 C208 O220 C221 -122(3) .
C208 C209 O222 C223 -142(4) .
C210 C209 O222 C223 41(5) .
C209 C210 O224 C225 94(4) .
C204 C210 O224 C225 -88(3) .
C215 C214 O226 C227 177(2) .
C213 C214 O226 C227 -4(4) .
C216 C215 O228 C229 8(4) .
C214 C215 O228 C229 -170(3) .
C95A C90A C91A C92A 51(6) .
C90A C91A C92A C93A -59(5) .
C91A C92A C93A C94A 61(5) .
C92A C93A C94A C95A -59(5) .
C93A C94A C95A C90A 50(6) .
C91A C90A C95A C94A -44(6) .
C95C C90C C91C C92C 40(8) .
C90C C91C C92C C93C -53(7) .
C91C C92C C93C C94C 66(5) .
C92C C93C C94C C95C -68(5) .
C91C C90C C95C C94C -42(8) .
C93C C94C C95C C90C 56(7) .
C95D C90D C91D C92D 32(10) .
C90D C91D C92D C93D -69(6) .
C91D C92D C93D C94D 34(10) .
C92D C93D C94D C95D 30(10) .
C93D C94D C95D C90D -67(6) .
C91D C90D C95D C94D 33(10) .
C95E C90E C91E C92E -49(7) .
C90E C91E C92E C93E -19(7) .
C91E C92E C93E C94E 67(6) .
C92E C93E C94E C95E -37(7) .
C93E C94E C95E C90E -31(7) .
C91E C90E C95E C94E 79(4) .
C95F C90F C91F C92F 8(20) .
C90F C91F C92F C93F -67(12) .
C91F C92F C93F C94F 60(14) .
C92F C93F C94F C95F 4(20) .
C93F C94F C95F C90F -63(12) .
C91F C90F C95F C94F 56(15) .
