#------------------------------------------------------------------------------
#$Date: 2017-04-25 08:39:03 +0300 (Tue, 25 Apr 2017) $
#$Revision: 195748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/58/1545862.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_1545862
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            'C75 H72 I6 N12 O10.5 Zn3'
_chemical_formula_weight         2266.95
_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                 108.633(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.1414(19)
_cell_length_b                   14.5641(5)
_cell_length_c                   34.9597(14)
_cell_measurement_reflns_used    6090
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.2840
_cell_measurement_theta_min      3.7300
_cell_volume                     16472.2(14)
_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 0.979
_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  0.0701
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            42914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.544
_diffrn_reflns_theta_min         3.328
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.190
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.316
_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    1.828
_exptl_crystal_description       block
_exptl_crystal_F_000             8784
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.642
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         16962
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0768
_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)+(0.0176P)²+555.4818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12761
_reflns_number_total             16962
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            de5035.cif
_cod_data_source_block           tangeretin
_cod_original_cell_volume        16472.2(13)
_cod_original_formula_sum        'C75 H72 I6 N12 O10.50 Zn3'
_cod_database_code               1545862
_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   0.250
_shelx_estimated_absorpt_t_max   0.447
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 0.11301(5) 1.07383(9) 0.05483(4) 0.0319(3) Uani 1 1 d . . . . .
Zn2 Zn 0.34960(4) 1.11268(9) 0.42556(4) 0.0278(3) Uani 1 1 d . . . . .
Zn3 Zn 0.33789(5) 0.34611(9) 0.23754(4) 0.0335(3) Uani 1 1 d . . . . .
I11 I 0.09620(3) 1.22880(5) 0.08015(2) 0.04408(19) Uani 1 1 d . . . . .
I12 I 0.12400(2) 1.05269(5) -0.01278(2) 0.04033(17) Uani 1 1 d . . . . .
I21 I 0.27586(2) 1.14605(5) 0.42362(2) 0.03868(16) Uani 1 1 d . . . . .
I22 I 0.40331(2) 1.23722(5) 0.43839(3) 0.04411(18) Uani 1 1 d . . . . .
I31 I 0.38148(3) 0.31663(5) 0.31010(2) 0.0477(2) Uani 1 1 d . . . . .
I32 I 0.27341(2) 0.24753(5) 0.20764(2) 0.03989(17) Uani 1 1 d . . . . .
N101 N 0.1619(3) 1.0171(6) 0.0998(3) 0.0307(18) Uani 1 1 d . . . . .
C102 C 0.1795(4) 1.0628(7) 0.1347(3) 0.038(3) Uani 1 1 d . . . . .
H102 H 0.1706 1.1236 0.1375 0.046 Uiso 1 1 calc R U . . .
C103 C 0.2103(4) 1.0229(7) 0.1665(3) 0.034(2) Uani 1 1 d . . . . .
H103 H 0.2226 1.0566 0.1906 0.041 Uiso 1 1 calc R U . . .
C104 C 0.2228(3) 0.9347(7) 0.1631(3) 0.027(2) Uani 1 1 d . . . . .
C105 C 0.2045(4) 0.8872(7) 0.1273(3) 0.035(2) Uani 1 1 d . . . . .
H105 H 0.2124 0.8259 0.1240 0.042 Uiso 1 1 calc R U . . .
C106 C 0.1743(3) 0.9318(7) 0.0966(3) 0.032(2) Uani 1 1 d . . . . .
H106 H 0.1619 0.8998 0.0720 0.038 Uiso 1 1 calc R U . . .
N111 N 0.3425(3) 1.0444(6) 0.3721(2) 0.0293(18) Uani 1 1 d . . . . .
C112 C 0.3430(3) 0.9534(7) 0.3708(3) 0.030(2) Uani 1 1 d . . . . .
H112 H 0.3523 0.9204 0.3955 0.036 Uiso 1 1 calc R U . . .
C113 C 0.3306(3) 0.9045(6) 0.3350(3) 0.031(2) Uani 1 1 d . . . . .
H113 H 0.3326 0.8395 0.3350 0.037 Uiso 1 1 calc R U . . .
C114 C 0.3154(3) 0.9527(6) 0.2992(3) 0.026(2) Uani 1 1 d . . . . .
C115 C 0.3152(3) 1.0477(7) 0.3004(3) 0.032(2) Uani 1 1 d . . . . .
H115 H 0.3058 1.0820 0.2761 0.038 Uiso 1 1 calc R U . . .
C116 C 0.3288(4) 1.0927(7) 0.3374(3) 0.034(2) Uani 1 1 d . . . . .
H116 H 0.3285 1.1579 0.3382 0.041 Uiso 1 1 calc R U . . .
N121 N 0.3235(3) 0.4830(5) 0.2310(3) 0.0305(18) Uani 1 1 d . . . . .
C122 C 0.3419(3) 0.5403(6) 0.2617(3) 0.029(2) Uani 1 1 d . . . . .
H122 H 0.3619 0.5159 0.2850 0.034 Uiso 1 1 calc R U . . .
C123 C 0.3328(4) 0.6331(8) 0.2609(3) 0.038(2) Uani 1 1 d . . . . .
H123 H 0.3465 0.6715 0.2831 0.045 Uiso 1 1 calc R U . . .
C124 C 0.3031(4) 0.6693(6) 0.2269(3) 0.030(2) Uani 1 1 d . . . . .
C125 C 0.2845(3) 0.6103(7) 0.1946(3) 0.032(2) Uani 1 1 d . . . . .
H125 H 0.2647 0.6330 0.1707 0.038 Uiso 1 1 calc R U . . .
C126 C 0.2953(4) 0.5193(7) 0.1980(3) 0.032(2) Uani 1 1 d . . . . .
H126 H 0.2823 0.4797 0.1761 0.039 Uiso 1 1 calc R U . . .
C131 C 0.2542(3) 0.8907(7) 0.1975(3) 0.027(2) Uani 1 1 d . . . . .
N132 N 0.2704(3) 0.9426(5) 0.2303(2) 0.0282(17) Uani 1 1 d . . . . .
C133 C 0.2987(3) 0.8991(7) 0.2608(3) 0.0257(19) Uani 1 1 d . . . . .
N134 N 0.3109(3) 0.8140(6) 0.2604(3) 0.0276(17) Uani 1 1 d . . . . .
C135 C 0.2915(3) 0.7675(7) 0.2266(3) 0.030(2) Uani 1 1 d . . . . .
N136 N 0.2632(3) 0.8016(5) 0.1942(3) 0.0300(19) Uani 1 1 d . . . . .
N141 N 0.3753(3) 1.0131(6) 0.4677(3) 0.0331(19) Uani 1 1 d . . . . .
C142 C 0.3546(4) 0.9764(14) 0.4912(5) 0.079(6) Uani 1 1 d . . . . .
H142 H 0.3275 0.9979 0.4880 0.095 Uiso 1 1 calc R U . . .
C143 C 0.3708(5) 0.9103(15) 0.5190(5) 0.088(7) Uani 1 1 d . . . . .
H143 H 0.3556 0.8877 0.5354 0.105 Uiso 1 1 calc R U . . .
C144 C 0.4102(4) 0.8755(9) 0.5233(4) 0.042(3) Uani 1 1 d . . . . .
C145 C 0.4306(3) 0.9094(7) 0.4986(3) 0.030(2) Uani 1 1 d . . . . .
H145 H 0.4569 0.8861 0.4999 0.036 Uiso 1 1 calc R U . . .
C146 C 0.4121(3) 0.9783(7) 0.4716(3) 0.028(2) Uani 1 1 d . . . . .
H146 H 0.4268 1.0021 0.4549 0.034 Uiso 1 1 calc R U . . .
N151 N 0.3715(3) 0.6717(6) 0.6982(3) 0.039(2) Uani 1 1 d . . . . .
C152 C 0.3868(4) 0.6011(8) 0.6830(4) 0.045(3) Uani 1 1 d . . . . .
H152 H 0.3842 0.5407 0.6920 0.054 Uiso 1 1 calc R U . . .
C153 C 0.4063(4) 0.6144(8) 0.6541(4) 0.044(3) Uani 1 1 d . . . . .
H153 H 0.4182 0.5638 0.6446 0.053 Uiso 1 1 calc R U . . .
C154 C 0.4085(4) 0.7023(8) 0.6394(3) 0.037(2) Uani 1 1 d . . . . .
C155 C 0.3929(4) 0.7739(9) 0.6556(4) 0.045(3) Uani 1 1 d . . . . .
H155 H 0.3952 0.8350 0.6470 0.054 Uiso 1 1 calc R U . . .
C156 C 0.3738(4) 0.7574(7) 0.6845(4) 0.043(3) Uani 1 1 d . . . . .
H156 H 0.3621 0.8072 0.6948 0.052 Uiso 1 1 calc R U . . .
N161 N 0.5659(3) 0.5106(6) 0.5589(3) 0.0330(19) Uani 1 1 d . . . . .
C162 C 0.5586(4) 0.5180(9) 0.5948(4) 0.045(3) Uani 1 1 d . . . . .
H162 H 0.5757 0.4844 0.6173 0.054 Uiso 1 1 calc R U . . .
C163 C 0.5283(4) 0.5711(9) 0.6002(3) 0.041(3) Uani 1 1 d . . . . .
H163 H 0.5242 0.5741 0.6258 0.050 Uiso 1 1 calc R U . . .
C164 C 0.5031(4) 0.6212(7) 0.5678(3) 0.032(2) Uani 1 1 d . . . . .
C165 C 0.5099(3) 0.6148(8) 0.5312(3) 0.033(2) Uani 1 1 d . . . . .
H165 H 0.4931 0.6476 0.5084 0.040 Uiso 1 1 calc R U . . .
C166 C 0.5417(3) 0.5597(7) 0.5284(3) 0.029(2) Uani 1 1 d . . . . .
H166 H 0.5467 0.5566 0.5032 0.035 Uiso 1 1 calc R U . . .
C171 C 0.4263(3) 0.8016(8) 0.5524(3) 0.035(2) Uani 1 1 d . . . . .
N172 N 0.4106(3) 0.7891(7) 0.5825(3) 0.036(2) Uani 1 1 d . . . . .
C173 C 0.4271(4) 0.7184(8) 0.6069(3) 0.035(2) Uani 1 1 d . . . . .
N174 N 0.4556(3) 0.6630(7) 0.6039(3) 0.037(2) Uani 1 1 d . . . . .
C175 C 0.4699(3) 0.6804(7) 0.5733(3) 0.031(2) Uani 1 1 d . . . . .
N176 N 0.4567(3) 0.7505(6) 0.5468(3) 0.0319(19) Uani 1 1 d . . . . .
C200 C 0.3926(4) 0.8328(9) 0.2329(4) 0.043(3) Uani 1 1 d . . . . .
C201 C 0.4026(4) 0.7463(8) 0.2286(4) 0.037(2) Uani 1 1 d . . . . .
H201 H 0.4194 0.7151 0.2519 0.044 Uiso 1 1 calc R U . . .
C202 C 0.3896(4) 0.6955(8) 0.1906(4) 0.039(3) Uani 1 1 d . . . . .
C203 C 0.3671(4) 0.7529(8) 0.1561(4) 0.039(3) Uani 1 1 d . . . . .
C206 C 0.3542(4) 0.7238(8) 0.1157(4) 0.040(3) Uani 1 1 d . . . . .
C207 C 0.3311(5) 0.7801(9) 0.0842(4) 0.056(4) Uani 1 1 d . . . . .
C210 C 0.4059(4) 0.8856(8) 0.2706(4) 0.043(3) Uani 1 1 d . . . . .
C211 C 0.4176(4) 0.8430(10) 0.3074(4) 0.050(3) Uani 1 1 d . . . . .
H211 H 0.4154 0.7782 0.3089 0.059 Uiso 1 1 calc R U . . .
C212 C 0.4328(4) 0.8943(9) 0.3426(4) 0.048(3) Uani 1 1 d . . . . .
H212 H 0.4405 0.8637 0.3680 0.057 Uiso 1 1 calc R U . . .
C214 C 0.4232(5) 1.0322(8) 0.3053(4) 0.053(4) Uani 1 1 d . . . . .
H214 H 0.4242 1.0973 0.3046 0.063 Uiso 1 1 calc R U . . .
C215 C 0.4078(5) 0.9821(10) 0.2694(4) 0.058(4) Uani 1 1 d . . . . .
H215 H 0.3986 1.0133 0.2442 0.070 Uiso 1 1 calc R U . . .
O216 O 0.3956(3) 0.6140(5) 0.1887(3) 0.052(2) Uani 1 1 d . . . . .
O217 O 0.3679(3) 0.6405(5) 0.1060(2) 0.0380(17) Uani 1 1 d . . . . .
C218 C 0.3374(4) 0.5695(8) 0.0977(4) 0.045(3) Uani 1 1 d . . . . .
H21A H 0.3491 0.5125 0.0911 0.067 Uiso 1 1 calc R U . . .
H21B H 0.3287 0.5595 0.1215 0.067 Uiso 1 1 calc R U . . .
H21C H 0.3134 0.5877 0.0748 0.067 Uiso 1 1 calc R U . . .
O219 O 0.3172(3) 0.7494(7) 0.0453(3) 0.051(2) Uani 1 1 d . . . . .
C220 C 0.3490(4) 0.7401(11) 0.0267(4) 0.057(4) Uani 1 1 d . . . . .
H22A H 0.3368 0.7179 -0.0011 0.085 Uiso 1 1 calc R U . . .
H22B H 0.3620 0.7999 0.0264 0.085 Uiso 1 1 calc R U . . .
H22C H 0.3698 0.6962 0.0421 0.085 Uiso 1 1 calc R U . . .
C213 C 0.4368(4) 0.9867(9) 0.3416(4) 0.046(3) Uani 1 1 d D . . . .
O225 O 0.4525(3) 1.0293(6) 0.3781(3) 0.052(2) Uani 1 1 d D . . . .
C226 C 0.4667(5) 1.1216(9) 0.3777(4) 0.056(4) Uani 1 1 d D . . . .
H22D H 0.4772 1.1447 0.4055 0.084 Uiso 1 1 calc R U . . .
H22E H 0.4888 1.1232 0.3655 0.084 Uiso 1 1 calc R U . . .
H22F H 0.4437 1.1603 0.3620 0.084 Uiso 1 1 calc R U . . .
C4A C 0.3624(8) 0.8488(13) 0.1588(6) 0.028(5) Uani 0.494(14) 1 d D . P A 1
O5A O 0.3757(6) 0.8916(14) 0.1967(5) 0.036(5) Uani 0.494(14) 1 d D . P A 1
C8A C 0.3278(7) 0.8744(13) 0.0881(6) 0.031(5) Uani 0.494(14) 1 d D . P A 1
C9A C 0.3440(6) 0.9106(12) 0.1268(5) 0.031(5) Uani 0.494(14) 1 d D U P A 1
O21A O 0.3085(5) 0.9314(11) 0.0572(5) 0.039(4) Uani 0.494(14) 1 d D . P A 1
C22A C 0.2666(7) 0.910(2) 0.0348(7) 0.037(7) Uani 0.494(14) 1 d D . P A 1
H22G H 0.2560 0.9560 0.0134 0.055 Uiso 0.494(14) 1 calc R U P A 1
H22H H 0.2652 0.8491 0.0227 0.055 Uiso 0.494(14) 1 calc R U P A 1
H22I H 0.2498 0.9111 0.0528 0.055 Uiso 0.494(14) 1 calc R U P A 1
O23A O 0.3416(5) 1.0010(9) 0.1332(5) 0.035(4) Uani 0.494(14) 1 d D U P A 1
C24A C 0.3048(8) 1.028(2) 0.1430(8) 0.046(6) Uani 0.494(14) 1 d D U P A 1
H24A H 0.3051 1.0942 0.1473 0.069 Uiso 0.494(14) 1 calc R U P A 1
H24B H 0.2801 1.0108 0.1207 0.069 Uiso 0.494(14) 1 calc R U P A 1
H24C H 0.3045 0.9961 0.1676 0.069 Uiso 0.494(14) 1 calc R U P A 1
C4B C 0.3509(7) 0.8330(17) 0.1672(6) 0.034(6) Uani 0.506(14) 1 d D . P A 2
O5B O 0.3627(6) 0.8736(13) 0.2055(5) 0.032(4) Uani 0.506(14) 1 d D . P A 2
C8B C 0.3085(6) 0.8571(13) 0.0981(6) 0.033(5) Uani 0.506(14) 1 d D . P A 2
C9B C 0.3211(7) 0.8862(13) 0.1382(6) 0.039(5) Uani 0.506(14) 1 d D U P A 2
O21B O 0.2861(6) 0.9187(10) 0.0710(5) 0.050(5) Uani 0.506(14) 1 d D . P A 2
C22B C 0.2527(9) 0.888(2) 0.0376(7) 0.041(7) Uani 0.506(14) 1 d D . P A 2
H22J H 0.2397 0.9401 0.0209 0.062 Uiso 0.506(14) 1 calc R U P A 2
H22K H 0.2631 0.8446 0.0215 0.062 Uiso 0.506(14) 1 calc R U P A 2
H22L H 0.2324 0.8564 0.0475 0.062 Uiso 0.506(14) 1 calc R U P A 2
O23B O 0.3048(5) 0.9608(10) 0.1497(4) 0.038(4) Uani 0.506(14) 1 d D U P A 2
C24B C 0.3273(9) 1.0457(14) 0.1500(10) 0.049(7) Uani 0.506(14) 1 d D U P A 2
H24D H 0.3132 1.0964 0.1587 0.074 Uiso 0.506(14) 1 calc R U P A 2
H24E H 0.3555 1.0397 0.1687 0.074 Uiso 0.506(14) 1 calc R U P A 2
H24F H 0.3283 1.0583 0.1228 0.074 Uiso 0.506(14) 1 calc R U P A 2
C300 C 0.4993(18) 0.8723(19) 0.2566(11) 0.042(7) Uani 0.5 1 d . U P B -1
C301 C 0.4859(7) 0.9520(18) 0.2429(8) 0.041(4) Uani 0.5 1 d . U P B -1
H301 H 0.4886 1.0012 0.2614 0.049 Uiso 0.5 1 calc R U P B -1
C302 C 0.4667(7) 0.9696(18) 0.2003(7) 0.040(4) Uani 0.5 1 d . U P B -1
C303 C 0.4741(14) 0.893(3) 0.1747(18) 0.038(7) Uani 0.5 1 d . U P B -1
C304 C 0.4913(9) 0.811(3) 0.1940(10) 0.037(6) Uani 0.5 1 d . U P B -1
O305 O 0.5041(5) 0.7985(11) 0.2342(5) 0.037(3) Uani 0.5 1 d . U P B -1
C306 C 0.4596(15) 0.897(2) 0.1339(11) 0.038(8) Uani 0.5 1 d D U P B -1
C307 C 0.4652(10) 0.8224(15) 0.1105(10) 0.040(5) Uani 0.5 1 d D U P B -1
C308 C 0.4828(8) 0.7387(17) 0.1284(9) 0.043(5) Uani 0.5 1 d D U P B -1
C309 C 0.4971(7) 0.7363(15) 0.1712(9) 0.036(5) Uani 0.5 1 d . . P B -1
C310 C 0.5190(9) 0.849(3) 0.3003(8) 0.045(7) Uani 0.5 1 d . U P B -1
C311 C 0.5345(13) 0.916(4) 0.3298(13) 0.048(9) Uani 0.5 1 d . U P B -1
H311 H 0.5394 0.9764 0.3225 0.058 Uiso 0.5 1 calc R U P B -1
C312 C 0.5434(13) 0.889(3) 0.3738(13) 0.047(8) Uani 0.5 1 d D U P B -1
H312 H 0.5510 0.9348 0.3944 0.056 Uiso 0.5 1 calc R U P B -1
C314 C 0.5282(11) 0.734(3) 0.3540(10) 0.067(8) Uani 0.5 1 d D U P B -1
H314 H 0.5266 0.6715 0.3609 0.081 Uiso 0.5 1 calc R U P B -1
C315 C 0.5184(11) 0.760(4) 0.3147(10) 0.062(9) Uani 0.5 1 d . . P B -1
H315 H 0.5102 0.7129 0.2951 0.074 Uiso 0.5 1 calc R U P B -1
O316 O 0.4467(7) 1.0388(14) 0.1866(6) 0.061(5) Uani 0.5 1 d . U P B -1
O317 O 0.4441(5) 0.9726(10) 0.1113(5) 0.036(3) Uani 0.5 1 d . . P B -1
C318 C 0.4006(8) 0.9812(18) 0.1010(8) 0.046(6) Uani 0.5 1 d . . P B -1
H31A H 0.3914 1.0367 0.0848 0.070 Uiso 0.5 1 calc R U P B -1
H31B H 0.3872 0.9273 0.0854 0.070 Uiso 0.5 1 calc R U P B -1
H31C H 0.3930 0.9854 0.1257 0.070 Uiso 0.5 1 calc R U P B -1
O319 O 0.4513(9) 0.8284(17) 0.0674(8) 0.053(5) Uani 0.5 1 d . U P B -1
C320 C 0.4821(8) 0.857(2) 0.0515(9) 0.055(6) Uani 0.5 1 d . U P B -1
H32A H 0.4707 0.8598 0.0220 0.083 Uiso 0.5 1 calc R U P B -1
H32B H 0.4920 0.9181 0.0621 0.083 Uiso 0.5 1 calc R U P B -1
H32C H 0.5051 0.8134 0.0593 0.083 Uiso 0.5 1 calc R U P B -1
O321 O 0.4912(6) 0.6645(12) 0.1091(6) 0.058(5) Uani 0.5 1 d . . P B -1
C322 C 0.4558(9) 0.622(2) 0.0805(10) 0.067(10) Uani 0.5 1 d . . P B -1
H32D H 0.4647 0.5693 0.0681 0.100 Uiso 0.5 1 calc R U P B -1
H32E H 0.4366 0.6016 0.0945 0.100 Uiso 0.5 1 calc R U P B -1
H32F H 0.4419 0.6667 0.0596 0.100 Uiso 0.5 1 calc R U P B -1
O323 O 0.5180(5) 0.6610(10) 0.1923(6) 0.050(5) Uani 0.5 1 d . . P B -1
C324 C 0.4935(13) 0.576(2) 0.1892(11) 0.082(11) Uani 0.5 1 d . . P B -1
H32G H 0.5111 0.5277 0.2052 0.123 Uiso 0.5 1 calc R U P B -1
H32H H 0.4704 0.5880 0.1995 0.123 Uiso 0.5 1 calc R U P B -1
H32I H 0.4827 0.5573 0.1609 0.123 Uiso 0.5 1 calc R U P B -1
C313 C 0.5402(12) 0.800(2) 0.3833(9) 0.058(7) Uani 0.5 1 d D U P B -1
O325 O 0.5509(9) 0.791(2) 0.4246(8) 0.070(7) Uani 0.5 1 d D U P B -1
C326 C 0.5438(15) 0.701(3) 0.4372(12) 0.106(13) Uani 0.5 1 d D U P B -1
H32J H 0.5519 0.6984 0.4667 0.159 Uiso 0.5 1 calc R U P B -1
H32K H 0.5145 0.6852 0.4256 0.159 Uiso 0.5 1 calc R U P B -1
H32L H 0.5603 0.6562 0.4278 0.159 Uiso 0.5 1 calc R U P B -1
C90A C 0.2410(9) 1.1803(16) 0.0665(15) 0.20(2) Uani 1 1 d . . . . .
H90A H 0.2258 1.1386 0.0443 0.242 Uiso 1 1 calc R U . . .
H90B H 0.2483 1.1446 0.0919 0.242 Uiso 1 1 calc R U . . .
C91A C 0.2153(10) 1.248(3) 0.0689(13) 0.188(18) Uani 1 1 d . . . . .
H91A H 0.2000 1.2266 0.0870 0.226 Uiso 1 1 calc R U . . .
H91B H 0.1947 1.2555 0.0417 0.226 Uiso 1 1 calc R U . . .
C92A C 0.2317(10) 1.3420(18) 0.0832(9) 0.126(10) Uani 1 1 d . . . . .
H92A H 0.2107 1.3884 0.0697 0.152 Uiso 1 1 calc R U . . .
H92B H 0.2365 1.3465 0.1126 0.152 Uiso 1 1 calc R U . . .
C93A C 0.2685(12) 1.362(2) 0.0755(17) 0.25(3) Uani 1 1 d . . . . .
H93A H 0.2606 1.3964 0.0497 0.296 Uiso 1 1 calc R U . . .
H93B H 0.2838 1.4059 0.0967 0.296 Uiso 1 1 calc R U . . .
C94A C 0.2947(8) 1.301(3) 0.0731(12) 0.168(16) Uani 1 1 d . . . . .
H94A H 0.3157 1.2957 0.1001 0.202 Uiso 1 1 calc R U . . .
H94B H 0.3091 1.3250 0.0546 0.202 Uiso 1 1 calc R U . . .
C95A C 0.2794(10) 1.209(2) 0.0595(7) 0.123(11) Uani 1 1 d . . . . .
H95A H 0.3013 1.1643 0.0731 0.147 Uiso 1 1 calc R U . . .
H95B H 0.2751 1.2049 0.0301 0.147 Uiso 1 1 calc R U . . .
C90B C 0.4732(11) 1.182(3) 0.2445(11) 0.107(9) Uani 0.5 1 d D U P C -1
H90C H 0.4445 1.2030 0.2310 0.128 Uiso 0.5 1 calc R U P C -1
H90D H 0.4719 1.1168 0.2516 0.128 Uiso 0.5 1 calc R U P C -1
C91B C 0.4966(12) 1.188(2) 0.2133(11) 0.092(9) Uani 0.5 1 d D U P C -1
H91C H 0.5154 1.1348 0.2161 0.110 Uiso 0.5 1 calc R U P C -1
H91D H 0.4769 1.1889 0.1855 0.110 Uiso 0.5 1 calc R U P C -1
C92B C 0.5211(11) 1.278(3) 0.2230(14) 0.090(9) Uani 0.5 1 d D U P C -1
H92C H 0.5301 1.2969 0.2000 0.108 Uiso 0.5 1 calc R U P C -1
H92D H 0.5458 1.2703 0.2471 0.108 Uiso 0.5 1 calc R U P C -1
C93B C 0.4918(15) 1.350(2) 0.2311(13) 0.135(11) Uani 0.5 1 d D U P C -1
H93C H 0.4647 1.3465 0.2096 0.162 Uiso 0.5 1 calc R U P C -1
H93D H 0.5033 1.4122 0.2299 0.162 Uiso 0.5 1 calc R U P C -1
C94B C 0.4853(14) 1.338(3) 0.2726(15) 0.115(10) Uani 0.5 1 d D U P C -1
H94C H 0.5060 1.3739 0.2934 0.137 Uiso 0.5 1 calc R U P C -1
H94D H 0.4574 1.3591 0.2713 0.137 Uiso 0.5 1 calc R U P C -1
C95B C 0.4900(12) 1.236(3) 0.2836(11) 0.096(9) Uani 0.5 1 d D U P C -1
H95C H 0.5195 1.2205 0.2971 0.116 Uiso 0.5 1 calc R U P C -1
H95D H 0.4743 1.2205 0.3021 0.116 Uiso 0.5 1 calc R U P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
-9 -6 17 0.0382 -9.3092 -6.1948 16.5438 -0.5646 0.8204 0.0906
-6 1 -19 0.0358 -5.9826 0.9964 -19.0106 -0.1095 -0.8309 0.5760
16 -5 -15 0.0377 16.0051 -5.0054 -14.9926 0.7351 0.1377 0.6700
5 -9 5 0.0434 4.9843 -9.0018 5.0076 0.0939 0.8910 0.5003
6 -1 19 0.0285 5.9826 -0.9964 19.0106 0.1095 0.8309 -0.5760
6 -8 -11 0.0417 5.9987 -8.0050 -10.9972 0.2582 0.2944 0.9018
-16 0 -10 0.0281 -15.9906 -0.0015 -10.0142 -0.6036 -0.6428 0.4955
-12 -7 -6 0.0401 -12.0029 -7.0029 -6.0082 -0.5267 0.0560 0.8799
-22 0 12 0.0248 -22.0084 0.0035 11.9889 -1.0121 -0.0054 -0.1113
-17 -1 19 0.0300 -17.0158 -0.9954 18.9949 -0.8599 0.3973 -0.3062
15 -1 -21 0.0248 15.0151 -1.0055 -20.9964 0.7716 -0.3641 0.5496
10 8 -2 0.0417 10.0110 8.0015 -1.9961 0.5081 -0.4362 -0.6894
-10 1 22 0.0270 -10.0163 1.0055 22.0001 -0.5680 0.4925 -0.6391
10 0 -22 0.0258 10.0176 -0.0052 -22.0004 0.5770 -0.5620 0.5599
8 -2 -22 0.0282 8.0152 -2.0057 -22.0012 0.4746 -0.4606 0.7417
15 7 -4 0.0407 15.0110 7.0006 -3.9931 0.7239 -0.3406 -0.6073
14 2 -21 0.0282 13.8224 1.7104 -20.8710 0.7449 -0.5712 0.3447
-15 -6 14 0.0332 -14.8436 -5.8716 13.6011 -0.7743 0.5933 0.2204
9 3 -21 0.0337 8.6295 3.2777 -21.1732 0.5423 -0.7883 0.2908
-6 8 12 0.0289 -5.9995 8.0052 11.9976 -0.2653 -0.2602 -0.9326
22 1 -6 0.0306 22.0047 0.9981 -5.9872 0.9787 0.1405 -0.1526
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
N161 Zn1 N101 99.7(4) 8_465 .
N161 Zn1 I12 110.1(3) 8_465 .
N101 Zn1 I12 109.7(3) . .
N161 Zn1 I11 103.6(3) 8_465 .
N101 Zn1 I11 107.8(2) . .
I12 Zn1 I11 123.25(6) . .
N141 Zn2 N111 102.1(4) . .
N141 Zn2 I22 105.1(3) . .
N111 Zn2 I22 112.2(2) . .
N141 Zn2 I21 110.3(3) . .
N111 Zn2 I21 103.8(3) . .
I22 Zn2 I21 121.73(6) . .
N121 Zn3 N151 102.2(4) . 6_565
N121 Zn3 I31 108.6(3) . .
N151 Zn3 I31 111.8(3) 6_565 .
N121 Zn3 I32 110.9(3) . .
N151 Zn3 I32 104.2(3) 6_565 .
I31 Zn3 I32 117.90(6) . .
C106 N101 C102 118.5(9) . .
C106 N101 Zn1 120.7(7) . .
C102 N101 Zn1 120.5(7) . .
N101 C102 C103 121.3(10) . .
N101 C102 H102 119.3 . .
C103 C102 H102 119.3 . .
C104 C103 C102 119.9(10) . .
C104 C103 H103 120.1 . .
C102 C103 H103 120.1 . .
C103 C104 C105 118.8(10) . .
C103 C104 C131 120.0(9) . .
C105 C104 C131 121.2(9) . .
C104 C105 C106 118.2(9) . .
C104 C105 H105 120.9 . .
C106 C105 H105 120.9 . .
N101 C106 C105 123.2(10) . .
N101 C106 H106 118.4 . .
C105 C106 H106 118.4 . .
C112 N111 C116 119.6(9) . .
C112 N111 Zn2 120.9(7) . .
C116 N111 Zn2 118.1(7) . .
N111 C112 C113 122.8(10) . .
N111 C112 H112 118.6 . .
C113 C112 H112 118.6 . .
C114 C113 C112 118.4(9) . .
C114 C113 H113 120.8 . .
C112 C113 H113 120.8 . .
C113 C114 C115 119.0(9) . .
C113 C114 C133 118.2(8) . .
C115 C114 C133 122.8(9) . .
C114 C115 C116 119.7(10) . .
C114 C115 H115 120.1 . .
C116 C115 H115 120.1 . .
N111 C116 C115 120.4(10) . .
N111 C116 H116 119.8 . .
C115 C116 H116 119.8 . .
C122 N121 C126 117.5(9) . .
C122 N121 Zn3 118.7(7) . .
C126 N121 Zn3 123.8(7) . .
N121 C122 C123 123.0(10) . .
N121 C122 H122 118.5 . .
C123 C122 H122 118.5 . .
C122 C123 C124 118.9(10) . .
C122 C123 H123 120.5 . .
C124 C123 H123 120.5 . .
C123 C124 C125 118.3(10) . .
C123 C124 C135 119.4(9) . .
C125 C124 C135 122.3(10) . .
C126 C125 C124 118.8(10) . .
C126 C125 H125 120.6 . .
C124 C125 H125 120.6 . .
N121 C126 C125 123.5(10) . .
N121 C126 H126 118.3 . .
C125 C126 H126 118.3 . .
N132 C131 N136 125.2(10) . .
N132 C131 C104 116.6(9) . .
N136 C131 C104 118.2(9) . .
C131 N132 C133 114.1(8) . .
N134 C133 N132 125.9(9) . .
N134 C133 C114 118.1(9) . .
N132 C133 C114 115.8(8) . .
C133 N134 C135 114.8(9) . .
N136 C135 N134 125.7(9) . .
N136 C135 C124 119.1(9) . .
N134 C135 C124 115.2(9) . .
C135 N136 C131 114.2(9) . .
C146 N141 C142 116.7(10) . .
C146 N141 Zn2 121.4(7) . .
C142 N141 Zn2 121.8(8) . .
N141 C142 C143 122.8(13) . .
N141 C142 H142 118.6 . .
C143 C142 H142 118.6 . .
C142 C143 C144 119.7(14) . .
C142 C143 H143 120.2 . .
C144 C143 H143 120.2 . .
C145 C144 C143 117.8(12) . .
C145 C144 C171 123.6(11) . .
C143 C144 C171 118.5(12) . .
C144 C145 C146 118.8(10) . .
C144 C145 H145 120.6 . .
C146 C145 H145 120.6 . .
N141 C146 C145 124.1(10) . .
N141 C146 H146 117.9 . .
C145 C146 H146 117.9 . .
C152 N151 C156 119.8(10) . .
C152 N151 Zn3 122.6(8) . 6_566
C156 N151 Zn3 117.2(8) . 6_566
N151 C152 C153 121.5(11) . .
N151 C152 H152 119.3 . .
C153 C152 H152 119.3 . .
C152 C153 C154 119.4(11) . .
C152 C153 H153 120.3 . .
C154 C153 H153 120.3 . .
C155 C154 C153 118.2(11) . .
C155 C154 C173 120.8(10) . .
C153 C154 C173 121.0(11) . .
C154 C155 C156 120.3(11) . .
C154 C155 H155 119.9 . .
C156 C155 H155 119.9 . .
N151 C156 C155 120.8(11) . .
N151 C156 H156 119.6 . .
C155 C156 H156 119.6 . .
C166 N161 C162 116.7(10) . .
C166 N161 Zn1 124.2(8) . 8_566
C162 N161 Zn1 119.1(8) . 8_566
C163 C162 N161 123.1(11) . .
C163 C162 H162 118.4 . .
N161 C162 H162 118.4 . .
C162 C163 C164 119.2(11) . .
C162 C163 H163 120.4 . .
C164 C163 H163 120.4 . .
C165 C164 C163 118.7(11) . .
C165 C164 C175 121.5(10) . .
C163 C164 C175 119.9(10) . .
C164 C165 C166 118.4(10) . .
C164 C165 H165 120.8 . .
C166 C165 H165 120.8 . .
N161 C166 C165 123.9(10) . .
N161 C166 H166 118.1 . .
C165 C166 H166 118.1 . .
N172 C171 N176 124.3(10) . .
N172 C171 C144 119.4(11) . .
N176 C171 C144 116.3(10) . .
C171 N172 C173 114.4(10) . .
N174 C173 N172 126.9(11) . .
N174 C173 C154 118.7(10) . .
N172 C173 C154 114.4(10) . .
C173 N174 C175 115.1(10) . .
N174 C175 N176 124.4(10) . .
N174 C175 C164 118.9(9) . .
N176 C175 C164 116.7(9) . .
C171 N176 C175 114.8(9) . .
O5B C200 C201 121.3(13) . .
O5B C200 C210 111.6(12) . .
C201 C200 C210 125.7(12) . .
C201 C200 O5A 119.6(13) . .
C210 C200 O5A 112.9(12) . .
C200 C201 C202 124.8(12) . .
C200 C201 H201 117.6 . .
C202 C201 H201 117.6 . .
O216 C202 C201 122.6(12) . .
O216 C202 C203 124.5(11) . .
C201 C202 C203 112.8(10) . .
C4B C203 C206 120.5(13) . .
C206 C203 C4A 111.2(13) . .
C4B C203 C202 113.2(13) . .
C206 C203 C202 124.7(10) . .
C4A C203 C202 123.2(13) . .
O217 C206 C207 118.2(11) . .
O217 C206 C203 119.3(11) . .
C207 C206 C203 122.2(11) . .
O219 C207 C8A 114.0(13) . .
O219 C207 C206 121.6(12) . .
C8A C207 C206 123.1(13) . .
O219 C207 C8B 120.5(13) . .
C206 C207 C8B 113.2(14) . .
C211 C210 C215 118.5(12) . .
C211 C210 C200 121.4(12) . .
C215 C210 C200 120.1(13) . .
C210 C211 C212 120.3(13) . .
C210 C211 H211 119.9 . .
C212 C211 H211 119.9 . .
C213 C212 C211 121.5(14) . .
C213 C212 H212 119.3 . .
C211 C212 H212 119.3 . .
C213 C214 C215 119.7(12) . .
C213 C214 H214 120.1 . .
C215 C214 H214 120.1 . .
C214 C215 C210 120.1(14) . .
C214 C215 H215 120.0 . .
C210 C215 H215 120.0 . .
C206 O217 C218 113.7(9) . .
O217 C218 H21A 109.5 . .
O217 C218 H21B 109.5 . .
H21A C218 H21B 109.5 . .
O217 C218 H21C 109.5 . .
H21A C218 H21C 109.5 . .
H21B C218 H21C 109.5 . .
C207 O219 C220 114.0(11) . .
O219 C220 H22A 109.5 . .
O219 C220 H22B 109.5 . .
H22A C220 H22B 109.5 . .
O219 C220 H22C 109.5 . .
H22A C220 H22C 109.5 . .
H22B C220 H22C 109.5 . .
C212 C213 O225 116.1(13) . .
C212 C213 C214 119.7(12) . .
O225 C213 C214 124.1(12) . .
C213 O225 C226 117.0(11) . .
O225 C226 H22D 109.5 . .
O225 C226 H22E 109.5 . .
H22D C226 H22E 109.5 . .
O225 C226 H22F 109.5 . .
H22D C226 H22F 109.5 . .
H22E C226 H22F 109.5 . .
O5A C4A C203 119.7(17) . .
O5A C4A C9A 113.1(16) . .
C203 C4A C9A 127.3(17) . .
C4A O5A C200 118.1(16) . .
O21A C8A C207 124.2(16) . .
O21A C8A C9A 119.0(17) . .
C207 C8A C9A 116.7(17) . .
O23A C9A C8A 120.5(17) . .
O23A C9A C4A 121.7(16) . .
C8A C9A C4A 117.8(17) . .
C8A O21A C22A 117.0(18) . .
O21A C22A H22G 109.5 . .
O21A C22A H22H 109.5 . .
H22G C22A H22H 109.5 . .
O21A C22A H22I 109.5 . .
H22G C22A H22I 109.5 . .
H22H C22A H22I 109.5 . .
C9A O23A C24A 113.8(17) . .
O23A C24A H24A 109.5 . .
O23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
O23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
O5B C4B C203 126.9(17) . .
O5B C4B C9B 112.1(17) . .
C203 C4B C9B 120.9(17) . .
C200 O5B C4B 115.6(16) . .
O21B C8B C9B 115.3(17) . .
O21B C8B C207 119.6(17) . .
C9B C8B C207 121.3(16) . .
O23B C9B C8B 121.6(17) . .
O23B C9B C4B 120.1(17) . .
C8B C9B C4B 118.3(16) . .
C8B O21B C22B 119.4(19) . .
O21B C22B H22J 109.5 . .
O21B C22B H22K 109.5 . .
H22J C22B H22K 109.5 . .
O21B C22B H22L 109.5 . .
H22J C22B H22L 109.5 . .
H22K C22B H22L 109.5 . .
C9B O23B C24B 114.9(17) . .
O23B C24B H24D 109.5 . .
O23B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
O23B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C301 C300 O305 126(3) . .
C301 C300 C310 125(3) . .
O305 C300 C310 108(3) . .
C300 C301 C302 122(3) . .
C300 C301 H301 118.9 . .
C302 C301 H301 118.9 . .
O316 C302 C301 124(2) . .
O316 C302 C303 124(3) . .
C301 C302 C303 112(3) . .
C306 C303 C304 120(4) . .
C306 C303 C302 121(3) . .
C304 C303 C302 118(5) . .
O305 C304 C303 125(4) . .
O305 C304 C309 115(3) . .
C303 C304 C309 120(3) . .
C304 O305 C300 115(3) . .
C303 C306 O317 126(3) . .
C303 C306 C307 120(4) . .
O317 C306 C307 113(3) . .
C306 C307 C308 122(3) . .
C306 C307 O319 120(3) . .
C308 C307 O319 118(2) . .
O321 C308 C307 127(3) . .
O321 C308 C309 117(2) . .
C307 C308 C309 116(2) . .
O323 C309 C304 117(3) . .
O323 C309 C308 122(2) . .
C304 C309 C308 121(2) . .
C315 C310 C311 115(3) . .
C315 C310 C300 122(3) . .
C311 C310 C300 122(3) . .
C310 C311 C312 119(4) . .
C310 C311 H311 120.7 . .
C312 C311 H311 120.7 . .
C313 C312 C311 119(4) . .
C313 C312 H312 120.6 . .
C311 C312 H312 120.6 . .
C315 C314 C313 119(4) . .
C315 C314 H314 120.6 . .
C313 C314 H314 120.6 . .
C314 C315 C310 127(4) . .
C314 C315 H315 116.6 . .
C310 C315 H315 116.6 . .
C306 O317 C318 114(3) . .
O317 C318 H31A 109.5 . .
O317 C318 H31B 109.5 . .
H31A C318 H31B 109.5 . .
O317 C318 H31C 109.5 . .
H31A C318 H31C 109.5 . .
H31B C318 H31C 109.5 . .
C320 O319 C307 113(2) . .
O319 C320 H32A 109.5 . .
O319 C320 H32B 109.5 . .
H32A C320 H32B 109.5 . .
O319 C320 H32C 109.5 . .
H32A C320 H32C 109.5 . .
H32B C320 H32C 109.5 . .
C308 O321 C322 115(2) . .
O321 C322 H32D 109.5 . .
O321 C322 H32E 109.5 . .
H32D C322 H32E 109.5 . .
O321 C322 H32F 109.5 . .
H32D C322 H32F 109.5 . .
H32E C322 H32F 109.5 . .
C309 O323 C324 116(2) . .
O323 C324 H32G 109.5 . .
O323 C324 H32H 109.5 . .
H32G C324 H32H 109.5 . .
O323 C324 H32I 109.5 . .
H32G C324 H32I 109.5 . .
H32H C324 H32I 109.5 . .
C314 C313 C312 121(3) . .
C314 C313 O325 130(3) . .
C312 C313 O325 109(3) . .
C313 O325 C326 113(2) . .
O325 C326 H32J 109.5 . .
O325 C326 H32K 109.5 . .
H32J C326 H32K 109.5 . .
O325 C326 H32L 109.5 . .
H32J C326 H32L 109.5 . .
H32K C326 H32L 109.5 . .
C91A C90A C95A 116(3) . .
C91A C90A H90A 108.3 . .
C95A C90A H90A 108.3 . .
C91A C90A H90B 108.3 . .
C95A C90A H90B 108.3 . .
H90A C90A H90B 107.4 . .
C90A C91A C92A 121(3) . .
C90A C91A H91A 107.2 . .
C92A C91A H91A 107.2 . .
C90A C91A H91B 107.2 . .
C92A C91A H91B 107.2 . .
H91A C91A H91B 106.8 . .
C93A C92A C91A 113(2) . .
C93A C92A H92A 109.0 . .
C91A C92A H92A 109.0 . .
C93A C92A H92B 109.0 . .
C91A C92A H92B 109.0 . .
H92A C92A H92B 107.8 . .
C94A C93A C92A 124(3) . .
C94A C93A H93A 106.3 . .
C92A C93A H93A 106.3 . .
C94A C93A H93B 106.3 . .
C92A C93A H93B 106.3 . .
H93A C93A H93B 106.4 . .
C93A C94A C95A 118(3) . .
C93A C94A H94A 107.8 . .
C95A C94A H94A 107.8 . .
C93A C94A H94B 107.8 . .
C95A C94A H94B 107.8 . .
H94A C94A H94B 107.1 . .
C94A C95A C90A 117(2) . .
C94A C95A H95A 108.1 . .
C90A C95A H95A 108.1 . .
C94A C95A H95B 108.1 . .
C90A C95A H95B 108.1 . .
H95A C95A H95B 107.3 . .
C95B C90B C91B 118(2) . .
C95B C90B H90C 107.7 . .
C91B C90B H90C 107.7 . .
C95B C90B H90D 107.7 . .
C91B C90B H90D 107.7 . .
H90C C90B H90D 107.1 . .
C92B C91B C90B 104.9(19) . .
C92B C91B H91C 110.8 . .
C90B C91B H91C 110.8 . .
C92B C91B H91D 110.8 . .
C90B C91B H91D 110.8 . .
H91C C91B H91D 108.8 . .
C91B C92B C93B 107(2) . .
C91B C92B H92C 110.4 . .
C93B C92B H92C 110.4 . .
C91B C92B H92D 110.4 . .
C93B C92B H92D 110.4 . .
H92C C92B H92D 108.6 . .
C92B C93B C94B 113(2) . .
C92B C93B H93C 109.0 . .
C94B C93B H93C 109.0 . .
C92B C93B H93D 109.0 . .
C94B C93B H93D 109.0 . .
H93C C93B H93D 107.8 . .
C95B C94B C93B 108(2) . .
C95B C94B H94C 110.0 . .
C93B C94B H94C 110.0 . .
C95B C94B H94D 110.0 . .
C93B C94B H94D 110.0 . .
H94C C94B H94D 108.4 . .
C90B C95B C94B 107(2) . .
C90B C95B H95C 110.3 . .
C94B C95B H95C 110.3 . .
C90B C95B H95D 110.3 . .
C94B C95B H95D 110.3 . .
H95C C95B H95D 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N161 2.066(9) 8_465
Zn1 N101 2.067(9) .
Zn1 I12 2.5279(17) .
Zn1 I11 2.5556(15) .
Zn2 N141 2.053(9) .
Zn2 N111 2.062(8) .
Zn2 I22 2.5154(16) .
Zn2 I21 2.5436(16) .
Zn3 N121 2.049(8) .
Zn3 N151 2.070(10) 6_565
Zn3 I31 2.5344(17) .
Zn3 I32 2.5553(17) .
N101 C106 1.328(13) .
N101 C102 1.348(14) .
C102 C103 1.392(15) .
C102 H102 0.9500 .
C103 C104 1.371(15) .
C103 H103 0.9500 .
C104 C105 1.390(14) .
C104 C131 1.478(14) .
C105 C106 1.391(15) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C112 1.328(13) .
N111 C116 1.350(13) .
C112 C113 1.383(14) .
C112 H112 0.9500 .
C113 C114 1.382(14) .
C113 H113 0.9500 .
C114 C115 1.385(13) .
C114 C133 1.501(13) .
C115 C116 1.389(14) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C122 1.346(13) .
N121 C126 1.351(14) .
C122 C123 1.386(15) .
C122 H122 0.9500 .
C123 C124 1.395(16) .
C123 H123 0.9500 .
C124 C125 1.400(14) .
C124 C135 1.483(14) .
C125 C126 1.371(15) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N132 1.335(13) .
C131 N136 1.347(13) .
N132 C133 1.346(13) .
C133 N134 1.309(13) .
N134 C135 1.338(13) .
C135 N136 1.329(13) .
N141 C146 1.320(14) .
N141 C142 1.354(16) .
C142 C143 1.35(2) .
C142 H142 0.9500 .
C143 C144 1.40(2) .
C143 H143 0.9500 .
C144 C145 1.364(16) .
C144 C171 1.462(15) .
C145 C146 1.383(14) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C152 1.338(15) .
N151 C156 1.348(13) .
N151 Zn3 2.070(10) 6_566
C152 C153 1.387(17) .
C152 H152 0.9500 .
C153 C154 1.391(16) .
C153 H153 0.9500 .
C154 C155 1.375(17) .
C154 C173 1.486(15) .
C155 C156 1.388(16) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C166 1.329(14) .
N161 C162 1.359(15) .
N161 Zn1 2.066(9) 8_566
C162 C163 1.353(17) .
C162 H162 0.9500 .
C163 C164 1.389(15) .
C163 H163 0.9500 .
C164 C165 1.375(15) .
C164 C175 1.485(15) .
C165 C166 1.379(15) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N172 1.338(14) .
C171 N176 1.344(15) .
N172 C173 1.340(14) .
C173 N174 1.297(15) .
N174 C175 1.333(14) .
C175 N176 1.355(13) .
C200 O5B 1.30(2) .
C200 C201 1.328(16) .
C200 C210 1.466(17) .
C200 O5A 1.49(2) .
C201 C202 1.459(16) .
C201 H201 0.9500 .
C202 O216 1.211(14) .
C202 C203 1.468(17) .
C203 C4B 1.40(2) .
C203 C206 1.403(17) .
C203 C4A 1.41(2) .
C206 O217 1.381(13) .
C206 C207 1.396(18) .
C207 O219 1.365(16) .
C207 C8A 1.39(2) .
C207 C8B 1.53(2) .
C210 C211 1.368(19) .
C210 C215 1.408(19) .
C211 C212 1.391(17) .
C211 H211 0.9500 .
C212 C213 1.355(19) .
C212 H212 0.9500 .
C214 C213 1.374(19) .
C214 C215 1.401(18) .
C214 H214 0.9500 .
C215 H215 0.9500 .
O217 C218 1.432(14) .
C218 H21A 0.9800 .
C218 H21B 0.9800 .
C218 H21C 0.9800 .
O219 C220 1.440(17) .
C220 H22A 0.9800 .
C220 H22B 0.9800 .
C220 H22C 0.9800 .
C213 O225 1.364(15) .
O225 C226 1.430(15) .
C226 H22D 0.9800 .
C226 H22E 0.9800 .
C226 H22F 0.9800 .
C4A O5A 1.40(2) .
C4A C9A 1.42(2) .
C8A O21A 1.35(2) .
C8A C9A 1.39(2) .
C9A O23A 1.34(2) .
O21A C22A 1.43(2) .
C22A H22G 0.9800 .
C22A H22H 0.9800 .
C22A H22I 0.9800 .
O23A C24A 1.46(2) .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C4B O5B 1.40(2) .
C4B C9B 1.42(2) .
C8B O21B 1.35(2) .
C8B C9B 1.39(2) .
C9B O23B 1.34(2) .
O21B C22B 1.42(2) .
C22B H22J 0.9800 .
C22B H22K 0.9800 .
C22B H22L 0.9800 .
O23B C24B 1.46(2) .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C300 C301 1.28(4) .
C300 O305 1.37(3) .
C300 C310 1.50(5) .
C301 C302 1.45(4) .
C301 H301 0.9500 .
C302 O316 1.22(3) .
C302 C303 1.50(5) .
C303 C306 1.35(7) .
C303 C304 1.39(5) .
C304 O305 1.34(3) .
C304 C309 1.41(4) .
C306 O317 1.36(4) .
C306 C307 1.41(3) .
C307 C308 1.41(3) .
C307 O319 1.43(3) .
C308 O321 1.35(3) .
C308 C309 1.42(4) .
C309 O323 1.39(3) .
C310 C315 1.39(5) .
C310 C311 1.39(5) .
C311 C312 1.52(6) .
C311 H311 0.9500 .
C312 C313 1.36(4) .
C312 H312 0.9500 .
C314 C315 1.36(4) .
C314 C313 1.36(4) .
C314 H314 0.9500 .
C315 H315 0.9500 .
O317 C318 1.42(3) .
C318 H31A 0.9800 .
C318 H31B 0.9800 .
C318 H31C 0.9800 .
O319 C320 1.40(4) .
C320 H32A 0.9800 .
C320 H32B 0.9800 .
C320 H32C 0.9800 .
O321 C322 1.44(3) .
C322 H32D 0.9800 .
C322 H32E 0.9800 .
C322 H32F 0.9800 .
O323 C324 1.47(4) .
C324 H32G 0.9800 .
C324 H32H 0.9800 .
C324 H32I 0.9800 .
C313 O325 1.38(2) .
O325 C326 1.44(2) .
C326 H32J 0.9800 .
C326 H32K 0.9800 .
C326 H32L 0.9800 .
C90A C91A 1.34(4) .
C90A C95A 1.47(4) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.50(4) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A C93A 1.40(4) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C93A C94A 1.28(4) .
C93A H93A 0.9900 .
C93A H93B 0.9900 .
C94A C95A 1.47(4) .
C94A H94A 0.9900 .
C94A H94B 0.9900 .
C95A H95A 0.9900 .
C95A H95B 0.9900 .
C90B C95B 1.518(19) .
C90B C91B 1.543(19) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C91B C92B 1.534(19) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C92B C93B 1.539(19) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C93B C94B 1.548(19) .
C93B H93C 0.9900 .
C93B H93D 0.9900 .
C94B C95B 1.527(19) .
C94B H94C 0.9900 .
C94B H94D 0.9900 .
C95B H95C 0.9900 .
C95B H95D 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 I11 0.95 3.09 3.755(11) 128.0 .
C103 H103 I32 0.95 3.23 3.929(11) 132.0 1_565
C105 H105 I21 0.95 3.20 4.089(10) 157.1 4_545
C106 H106 I22 0.95 3.19 3.806(10) 124.1 4_545
C112 H112 I11 0.95 3.26 3.959(10) 131.7 4_545
C115 H115 I32 0.95 3.33 4.251(10) 164.7 1_565
C116 H116 I31 0.95 3.27 3.983(11) 133.2 1_565
C122 H122 I31 0.95 3.04 3.720(10) 129.4 .
C125 H125 I21 0.95 3.15 4.019(11) 153.3 4_545
C142 H142 I21 0.95 3.21 3.853(14) 126.8 .
C152 H152 O216 0.95 2.29 3.148(14) 149.0 6_566
C155 H155 O316 0.95 2.61 3.27(2) 126.9 6_576
C156 H156 I32 0.95 3.30 3.763(13) 112.4 6_566
C166 H166 I12 0.95 3.28 3.902(10) 124.9 8_566
C201 H201 O323 0.95 2.51 3.43(2) 161.2 2_655
C212 H212 I11 0.95 3.19 3.973(14) 140.9 4_545
C218 H21A I12 0.98 3.29 4.027(13) 133.1 7_565
C218 H21C I21 0.98 3.18 3.861(14) 127.7 4_545
C218 H21C O219 0.98 2.59 3.145(16) 115.9 .
C220 H22C O217 0.98 2.40 3.011(16) 120.1 .
C226 H22F I31 0.98 3.24 4.209(15) 168.9 1_565
C22A H22H O219 0.98 2.23 2.86(3) 121.1 .
C22B H22K O219 0.98 2.25 2.93(3) 125.9 .
C22B H22L I21 0.98 3.27 4.00(3) 133.1 4_545
C318 H31A N172 0.98 2.63 3.45(3) 141.1 6_575
C320 H32C I11 0.98 3.21 4.15(3) 161.2 3_545
C322 H32E O217 0.98 2.56 3.40(4) 143.1 .
C324 H32H O216 0.98 2.49 3.38(4) 151.3 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C106 N101 C102 C103 0.8(18) .
Zn1 N101 C102 C103 174.9(9) .
N101 C102 C103 C104 -1.2(19) .
C102 C103 C104 C105 0.6(17) .
C102 C103 C104 C131 -177.3(11) .
C103 C104 C105 C106 0.2(17) .
C131 C104 C105 C106 178.1(10) .
C102 N101 C106 C105 0.1(17) .
Zn1 N101 C106 C105 -174.0(9) .
C104 C105 C106 N101 -0.6(18) .
C116 N111 C112 C113 1.0(17) .
Zn2 N111 C112 C113 167.3(8) .
N111 C112 C113 C114 -3.0(17) .
C112 C113 C114 C115 3.6(16) .
C112 C113 C114 C133 -175.1(10) .
C113 C114 C115 C116 -2.4(17) .
C133 C114 C115 C116 176.1(10) .
C112 N111 C116 C115 0.3(17) .
Zn2 N111 C116 C115 -166.4(9) .
C114 C115 C116 N111 0.5(18) .
C126 N121 C122 C123 0.5(16) .
Zn3 N121 C122 C123 -177.0(9) .
N121 C122 C123 C124 0.5(18) .
C122 C123 C124 C125 -1.6(17) .
C122 C123 C124 C135 176.7(10) .
C123 C124 C125 C126 1.7(16) .
C135 C124 C125 C126 -176.6(10) .
C122 N121 C126 C125 -0.4(17) .
Zn3 N121 C126 C125 176.9(8) .
C124 C125 C126 N121 -0.7(18) .
C103 C104 C131 N132 -3.2(15) .
C105 C104 C131 N132 178.9(10) .
C103 C104 C131 N136 174.6(10) .
C105 C104 C131 N136 -3.3(15) .
N136 C131 N132 C133 2.2(15) .
C104 C131 N132 C133 179.8(9) .
C131 N132 C133 N134 0.4(15) .
C131 N132 C133 C114 -175.6(9) .
C113 C114 C133 N134 -21.6(14) .
C115 C114 C133 N134 159.8(10) .
C113 C114 C133 N132 154.6(10) .
C115 C114 C133 N132 -24.0(15) .
N132 C133 N134 C135 -2.8(15) .
C114 C133 N134 C135 173.1(9) .
C133 N134 C135 N136 3.0(16) .
C133 N134 C135 C124 -176.1(9) .
C123 C124 C135 N136 -179.9(10) .
C125 C124 C135 N136 -1.6(16) .
C123 C124 C135 N134 -0.7(15) .
C125 C124 C135 N134 177.5(10) .
N134 C135 N136 C131 -0.7(16) .
C124 C135 N136 C131 178.3(9) .
N132 C131 N136 C135 -2.1(16) .
C104 C131 N136 C135 -179.6(9) .
C146 N141 C142 C143 3(3) .
Zn2 N141 C142 C143 179.7(17) .
N141 C142 C143 C144 -2(4) .
C142 C143 C144 C145 -1(3) .
C142 C143 C144 C171 -177.5(18) .
C143 C144 C145 C146 2(2) .
C171 C144 C145 C146 178.7(11) .
C142 N141 C146 C145 -1.5(18) .
Zn2 N141 C146 C145 -178.1(8) .
C144 C145 C146 N141 -1.1(17) .
C156 N151 C152 C153 2(2) .
Zn3 N151 C152 C153 174.7(10) 6_566
N151 C152 C153 C154 -3(2) .
C152 C153 C154 C155 3(2) .
C152 C153 C154 C173 -176.6(12) .
C153 C154 C155 C156 -3(2) .
C173 C154 C155 C156 176.8(12) .
C152 N151 C156 C155 -2(2) .
Zn3 N151 C156 C155 -174.8(10) 6_566
C154 C155 C156 N151 2(2) .
C166 N161 C162 C163 0.9(19) .
Zn1 N161 C162 C163 -179.5(11) 8_566
N161 C162 C163 C164 0(2) .
C162 C163 C164 C165 0.2(18) .
C162 C163 C164 C175 -179.5(12) .
C163 C164 C165 C166 -0.7(16) .
C175 C164 C165 C166 179.0(10) .
C162 N161 C166 C165 -1.5(16) .
Zn1 N161 C166 C165 179.0(8) 8_566
C164 C165 C166 N161 1.4(16) .
C145 C144 C171 N172 162.1(12) .
C143 C144 C171 N172 -22(2) .
C145 C144 C171 N176 -17.4(18) .
C143 C144 C171 N176 159.0(15) .
N176 C171 N172 C173 -1.7(17) .
C144 C171 N172 C173 178.9(11) .
C171 N172 C173 N174 -0.3(18) .
C171 N172 C173 C154 -177.7(10) .
C155 C154 C173 N174 151.4(12) .
C153 C154 C173 N174 -28.6(18) .
C155 C154 C173 N172 -30.9(17) .
C153 C154 C173 N172 149.0(12) .
N172 C173 N174 C175 0.8(18) .
C154 C173 N174 C175 178.1(10) .
C173 N174 C175 N176 0.6(16) .
C173 N174 C175 C164 179.1(10) .
C165 C164 C175 N174 158.6(10) .
C163 C164 C175 N174 -21.8(16) .
C165 C164 C175 N176 -22.8(15) .
C163 C164 C175 N176 156.9(11) .
N172 C171 N176 C175 3.0(17) .
C144 C171 N176 C175 -177.6(10) .
N174 C175 N176 C171 -2.4(16) .
C164 C175 N176 C171 179.1(9) .
O5B C200 C201 C202 16(2) .
C210 C200 C201 C202 -178.8(12) .
O5A C200 C201 C202 -15(2) .
C200 C201 C202 O216 -171.8(13) .
C200 C201 C202 C203 5.4(18) .
O216 C202 C203 C4B 157.3(17) .
C201 C202 C203 C4B -19.9(19) .
O216 C202 C203 C206 -8(2) .
C201 C202 C203 C206 174.5(11) .
O216 C202 C203 C4A -176.8(19) .
C201 C202 C203 C4A 6(2) .
C4B C203 C206 O217 -174.4(16) .
C4A C203 C206 O217 159.9(16) .
C202 C203 C206 O217 -9.7(18) .
C4B C203 C206 C207 12(2) .
C4A C203 C206 C207 -14(2) .
C202 C203 C206 C207 176.8(13) .
O217 C206 C207 O219 9(2) .
C203 C206 C207 O219 -177.0(13) .
O217 C206 C207 C8A -156.9(17) .
C203 C206 C207 C8A 17(3) .
O217 C206 C207 C8B 165.2(13) .
C203 C206 C207 C8B -21(2) .
O5B C200 C210 C211 143.1(16) .
C201 C200 C210 C211 -24(2) .
O5A C200 C210 C211 172.0(14) .
O5B C200 C210 C215 -38(2) .
C201 C200 C210 C215 154.9(14) .
O5A C200 C210 C215 -10(2) .
C215 C210 C211 C212 -3(2) .
C200 C210 C211 C212 175.6(12) .
C210 C211 C212 C213 -1(2) .
C213 C214 C215 C210 1(2) .
C211 C210 C215 C214 3(2) .
C200 C210 C215 C214 -175.6(13) .
C207 C206 O217 C218 -81.7(14) .
C203 C206 O217 C218 104.6(13) .
C8A C207 O219 C220 94.6(18) .
C206 C207 O219 C220 -72.9(18) .
C8B C207 O219 C220 133.1(16) .
C211 C212 C213 O225 -179.1(12) .
C211 C212 C213 C214 4(2) .
C215 C214 C213 C212 -4(2) .
C215 C214 C213 O225 179.5(13) .
C212 C213 O225 C226 164.8(12) .
C214 C213 O225 C226 -18.7(19) .
C206 C203 C4A O5A -177(2) .
C202 C203 C4A O5A -7(3) .
C206 C203 C4A C9A 5(3) .
C202 C203 C4A C9A 175(2) .
C203 C4A O5A C200 -3(3) .
C9A C4A O5A C200 175(2) .
C201 C200 O5A C4A 14(3) .
C210 C200 O5A C4A 179.3(19) .
O219 C207 C8A O21A 7(3) .
C206 C207 C8A O21A 174.4(18) .
O219 C207 C8A C9A -176.0(17) .
C206 C207 C8A C9A -9(3) .
O21A C8A C9A O23A -2(3) .
C207 C8A C9A O23A -179.3(19) .
O21A C8A C9A C4A 177(2) .
C207 C8A C9A C4A 0(3) .
O5A C4A C9A O23A 2(3) .
C203 C4A C9A O23A -179(2) .
O5A C4A C9A C8A -177(2) .
C203 C4A C9A C8A 1(4) .
C207 C8A O21A C22A 55(3) .
C9A C8A O21A C22A -122(2) .
C8A C9A O23A C24A 92(2) .
C4A C9A O23A C24A -88(3) .
C206 C203 C4B O5B -176(2) .
C202 C203 C4B O5B 18(3) .
C206 C203 C4B C9B 0(3) .
C202 C203 C4B C9B -166(2) .
C201 C200 O5B C4B -19(3) .
C210 C200 O5B C4B 173.6(18) .
C203 C4B O5B C200 2(4) .
C9B C4B O5B C200 -174(2) .
O219 C207 C8B O21B -26(3) .
C206 C207 C8B O21B 177.8(17) .
O219 C207 C8B C9B 176.8(18) .
C206 C207 C8B C9B 21(3) .
O21B C8B C9B O23B 14(3) .
C207 C8B C9B O23B 171.8(19) .
O21B C8B C9B C4B -168(2) .
C207 C8B C9B C4B -10(3) .
O5B C4B C9B O23B -6(3) .
C203 C4B C9B O23B 177(2) .
O5B C4B C9B C8B 176(2) .
C203 C4B C9B C8B 0(4) .
C9B C8B O21B C22B -142(2) .
C207 C8B O21B C22B 59(3) .
C8B C9B O23B C24B -93(3) .
C4B C9B O23B C24B 89(3) .
O305 C300 C301 C302 12(6) .
C310 C300 C301 C302 -179(3) .
C300 C301 C302 O316 166(3) .
C300 C301 C302 C303 -14(4) .
O316 C302 C303 C306 2(6) .
C301 C302 C303 C306 -178(4) .
O316 C302 C303 C304 -169(3) .
C301 C302 C303 C304 10(5) .
C306 C303 C304 O305 -176(4) .
C302 C303 C304 O305 -4(6) .
C306 C303 C304 C309 6(6) .
C302 C303 C304 C309 177(3) .
C303 C304 O305 C300 0(5) .
C309 C304 O305 C300 179(3) .
C301 C300 O305 C304 -4(6) .
C310 C300 O305 C304 -174(3) .
C304 C303 C306 O317 -176(4) .
C302 C303 C306 O317 13(8) .
C304 C303 C306 C307 -6(7) .
C302 C303 C306 C307 -177(4) .
C303 C306 C307 C308 5(6) .
O317 C306 C307 C308 177(3) .
C303 C306 C307 O319 -178(4) .
O317 C306 C307 O319 -6(5) .
C306 C307 C308 O321 -177(3) .
O319 C307 C308 O321 6(4) .
C306 C307 C308 C309 -4(4) .
O319 C307 C308 C309 179(2) .
O305 C304 C309 O323 -5(4) .
C303 C304 C309 O323 174(3) .
O305 C304 C309 C308 176(2) .
C303 C304 C309 C308 -5(4) .
O321 C308 C309 O323 -1(4) .
C307 C308 C309 O323 -175(2) .
O321 C308 C309 C304 178(2) .
C307 C308 C309 C304 4(4) .
C301 C300 C310 C315 155(4) .
O305 C300 C310 C315 -35(5) .
C301 C300 C310 C311 -17(6) .
O305 C300 C310 C311 154(3) .
C315 C310 C311 C312 -8(5) .
C300 C310 C311 C312 164(4) .
C310 C311 C312 C313 7(6) .
C313 C314 C315 C310 0(6) .
C311 C310 C315 C314 5(5) .
C300 C310 C315 C314 -167(4) .
C303 C306 O317 C318 -93(5) .
C307 C306 O317 C318 96(4) .
C306 C307 O319 C320 94(4) .
C308 C307 O319 C320 -89(3) .
C307 C308 O321 C322 -63(4) .
C309 C308 O321 C322 125(3) .
C304 C309 O323 C324 113(3) .
C308 C309 O323 C324 -68(3) .
C315 C314 C313 C312 -1(6) .
C315 C314 C313 O325 179(4) .
C311 C312 C313 C314 -2(6) .
C311 C312 C313 O325 178(3) .
C314 C313 O325 C326 -7(6) .
C312 C313 O325 C326 173(4) .
C95A C90A C91A C92A -28(7) .
C90A C91A C92A C93A 27(6) .
C91A C92A C93A C94A -28(8) .
C92A C93A C94A C95A 29(8) .
C93A C94A C95A C90A -26(6) .
C91A C90A C95A C94A 26(6) .
C95B C90B C91B C92B -23(5) .
C90B C91B C92B C93B -43(4) .
C91B C92B C93B C94B 74(4) .
C92B C93B C94B C95B -29(5) .
C91B C90B C95B C94B 67(4) .
C93B C94B C95B C90B -34(5) .
