#------------------------------------------------------------------------------
#$Date: 2017-04-25 08:39:03 +0300 (Tue, 25 Apr 2017) $
#$Revision: 195748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/58/1545871.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_1545871
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            'C60.92 H58.15 I6 N12 O5.89 Zn3'
_chemical_formula_weight         2010.11
_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                 100.629(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.0465(14)
_cell_length_b                   14.9235(4)
_cell_length_c                   30.8377(13)
_cell_measurement_reflns_used    6804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.8550
_cell_measurement_theta_min      3.6350
_cell_volume                     15399.6(10)
_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_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40997
_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         76.319
_diffrn_reflns_theta_min         3.654
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.388
_exptl_absorpt_correction_T_max  0.378
_exptl_absorpt_correction_T_min  0.147
_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    1.734
_exptl_crystal_description       block
_exptl_crystal_F_000             7702
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         15908
_refine_ls_number_restraints     749
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1219P)²+26.2060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9952
_reflns_number_total             15908
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            de5035.cif
_cod_data_source_block           vanillin
_cod_database_code               1545871
_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   0.150
_shelx_estimated_absorpt_t_max   0.292
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
Zn1A Zn 0.66895(16) 0.3508(3) 0.2725(2) 0.0794(11) Uani 0.577(17) 1 d . . P A 1
I11A I 0.61844(12) 0.3233(2) 0.20124(9) 0.1190(12) Uani 0.577(17) 1 d . . P A 1
I12A I 0.73171(14) 0.2610(2) 0.29551(10) 0.1131(12) Uani 0.577(17) 1 d . . P A
1
Zn2A Zn 0.36669(17) 0.6078(5) 0.4367(2) 0.0735(12) Uani 0.464(12) 1 d . . P B 1
I21A I 0.38279(10) 0.7491(2) 0.39779(15) 0.1117(13) Uani 0.464(12) 1 d . . P B
1
I22A I 0.34414(16) 0.6089(4) 0.50962(13) 0.1166(12) Uani 0.464(12) 1 d . . P B
1
Zn3A Zn 0.07189(19) 0.6200(4) 0.1010(2) 0.0724(13) Uani 0.65(2) 1 d . . P C 1
I31A I 0.01207(19) 0.6493(4) 0.13747(12) 0.1023(12) Uani 0.65(2) 1 d . . P C 1
I32A I 0.11032(11) 0.73711(18) 0.06434(11) 0.0939(11) Uani 0.65(2) 1 d . . P C
1
Zn1B Zn 0.6804(6) 0.3515(5) 0.2861(7) 0.153(4) Uani 0.423(17) 1 d . U P A 2
I11B I 0.6375(8) 0.3092(7) 0.2113(5) 0.220(6) Uani 0.423(17) 1 d . U P A 2
I12B I 0.7460(5) 0.2786(7) 0.3168(8) 0.202(6) Uani 0.423(17) 1 d . U P A 2
Zn2B Zn 0.3670(3) 0.5948(6) 0.4465(3) 0.136(4) Uani 0.536(12) 1 d . . P B 2
I21B I 0.3356(2) 0.5814(8) 0.5159(3) 0.196(3) Uani 0.536(12) 1 d . . P B 2
I22B I 0.38358(16) 0.7421(2) 0.4123(3) 0.229(3) Uani 0.536(12) 1 d . . P B 2
Zn3B Zn 0.0771(5) 0.6235(6) 0.0970(5) 0.098(4) Uani 0.35(2) 1 d . . P C 2
I31B I 0.0194(3) 0.6614(6) 0.1351(3) 0.113(2) Uani 0.35(2) 1 d . . P C 2
I32B I 0.1157(4) 0.7361(4) 0.0650(3) 0.156(5) Uani 0.35(2) 1 d . . P C 2
N101 N 0.6388(3) 0.3372(5) 0.3248(3) 0.096(3) Uani 1 1 d . . . . .
C102 C 0.6070(5) 0.3862(10) 0.3252(5) 0.125(5) Uani 1 1 d . . . . .
H102 H 0.6008 0.4313 0.3032 0.150 Uiso 1 1 calc R U . . .
C103 C 0.5818(4) 0.3769(11) 0.3553(5) 0.121(5) Uani 1 1 d . . . . .
H103 H 0.5591 0.4143 0.3543 0.145 Uiso 1 1 calc R U . . .
C104 C 0.5912(3) 0.3103(6) 0.3873(3) 0.078(2) Uani 1 1 d . . . . .
C105 C 0.6247(4) 0.2591(7) 0.3880(4) 0.093(3) Uani 1 1 d . . . . .
H105 H 0.6319 0.2139 0.4098 0.111 Uiso 1 1 calc R U . . .
C106 C 0.6473(4) 0.2742(9) 0.3571(5) 0.108(4) Uani 1 1 d . . . . .
H106 H 0.6706 0.2386 0.3580 0.130 Uiso 1 1 calc R U . . .
N111 N 0.4165(3) 0.5197(6) 0.4476(4) 0.096(3) Uani 1 1 d . . . . .
C112 C 0.4353(4) 0.5149(14) 0.4146(6) 0.145(7) Uani 1 1 d . . . . .
H112 H 0.4265 0.5514 0.3894 0.174 Uiso 1 1 calc R U . . .
C113 C 0.4674(4) 0.4595(11) 0.4145(5) 0.122(5) Uani 1 1 d . . . . .
H113 H 0.4803 0.4573 0.3897 0.146 Uiso 1 1 calc R U . . .
C114 C 0.4809(2) 0.4068(5) 0.4511(3) 0.071(2) Uani 1 1 d . . . . .
C115 C 0.4616(3) 0.4115(5) 0.4852(3) 0.078(2) Uani 1 1 d . . . . .
H115 H 0.4703 0.3757 0.5107 0.093 Uiso 1 1 calc R U . . .
C116 C 0.4288(3) 0.4692(6) 0.4835(3) 0.084(2) Uani 1 1 d . . . . .
H116 H 0.4153 0.4724 0.5078 0.101 Uiso 1 1 calc R U . . .
N121 N 0.5584(2) -0.0180(5) 0.5547(2) 0.0760(18) Uani 1 1 d . . . . .
C122 C 0.5278(3) 0.0358(6) 0.5540(3) 0.077(2) Uani 1 1 d . . . . .
H122 H 0.5086 0.0215 0.5718 0.092 Uiso 1 1 calc R U . . .
C123 C 0.5224(2) 0.1131(5) 0.5283(2) 0.0668(18) Uani 1 1 d . . . . .
H123 H 0.5000 0.1509 0.5288 0.080 Uiso 1 1 calc R U . . .
C124 C 0.5495(2) 0.1340(5) 0.5024(2) 0.0676(18) Uani 1 1 d . . . . .
C125 C 0.5804(3) 0.0759(7) 0.5013(4) 0.088(2) Uani 1 1 d . . . . .
H125 H 0.5989 0.0871 0.4823 0.105 Uiso 1 1 calc R U . . .
C126 C 0.5845(3) 0.0001(7) 0.5283(3) 0.089(3) Uani 1 1 d . . . . .
H126 H 0.6063 -0.0395 0.5280 0.107 Uiso 1 1 calc R U . . .
C131 C 0.5652(3) 0.2974(5) 0.4207(3) 0.0719(19) Uani 1 1 d . . . . .
N132 N 0.5368(2) 0.3592(5) 0.4218(2) 0.0735(17) Uani 1 1 d . . . . .
C133 C 0.5135(2) 0.3432(5) 0.4512(3) 0.0667(18) Uani 1 1 d . . . . .
N134 N 0.51678(19) 0.2730(4) 0.4786(2) 0.0672(15) Uani 1 1 d . . . . .
C135 C 0.5456(2) 0.2167(5) 0.4742(2) 0.0664(18) Uani 1 1 d . . . . .
N136 N 0.5711(2) 0.2257(5) 0.4463(2) 0.0718(17) Uani 1 1 d . . . . .
N141 N 0.3277(2) 0.5305(5) 0.3946(3) 0.086(2) Uani 1 1 d . . . . .
C142 C 0.3031(3) 0.5741(6) 0.3627(4) 0.102(4) Uani 1 1 d . . . . .
H142 H 0.3053 0.6374 0.3608 0.122 Uiso 1 1 calc R U . . .
C143 C 0.2748(3) 0.5307(5) 0.3327(4) 0.098(4) Uani 1 1 d . . . . .
H143 H 0.2579 0.5637 0.3103 0.117 Uiso 1 1 calc R U . . .
C144 C 0.2708(2) 0.4401(5) 0.3350(3) 0.0682(18) Uani 1 1 d . . . . .
C145 C 0.2971(3) 0.3949(6) 0.3674(4) 0.099(4) Uani 1 1 d . . . . .
H145 H 0.2962 0.3314 0.3694 0.119 Uiso 1 1 calc R U . . .
C146 C 0.3243(3) 0.4429(7) 0.3963(4) 0.105(4) Uani 1 1 d . . . . .
H146 H 0.3416 0.4114 0.4189 0.127 Uiso 1 1 calc R U . . .
N151 N 0.1133(2) 0.5502(4) 0.1461(2) 0.081(2) Uani 1 1 d . . . . .
C152 C 0.1042(3) 0.4662(6) 0.1558(4) 0.100(4) Uani 1 1 d . . . . .
H152 H 0.0803 0.4400 0.1402 0.120 Uiso 1 1 calc R U . . .
C153 C 0.1284(3) 0.4162(5) 0.1877(4) 0.093(3) Uani 1 1 d . . . . .
H153 H 0.1218 0.3559 0.1931 0.111 Uiso 1 1 calc R U . . .
C154 C 0.1621(2) 0.4548(4) 0.2116(2) 0.0655(18) Uani 1 1 d . . . . .
C155 C 0.1715(3) 0.5415(5) 0.2027(3) 0.085(3) Uani 1 1 d . . . . .
H155 H 0.1945 0.5699 0.2190 0.102 Uiso 1 1 calc R U . . .
C156 C 0.1462(3) 0.5866(5) 0.1691(3) 0.089(3) Uani 1 1 d . . . . .
H156 H 0.1528 0.6462 0.1623 0.106 Uiso 1 1 calc R U . . .
N161 N 0.1839(3) -0.0121(4) 0.2773(3) 0.090(2) Uani 1 1 d . . . . .
C162 C 0.1604(4) 0.0431(6) 0.2509(4) 0.098(3) Uani 1 1 d . . . . .
H162 H 0.1384 0.0184 0.2310 0.117 Uiso 1 1 calc R U . . .
C163 C 0.1658(4) 0.1333(6) 0.2506(4) 0.094(3) Uani 1 1 d . . . . .
H163 H 0.1482 0.1702 0.2307 0.113 Uiso 1 1 calc R U . . .
C164 C 0.1974(3) 0.1704(5) 0.2797(3) 0.0715(19) Uani 1 1 d . . . . .
C165 C 0.2224(4) 0.1138(6) 0.3066(5) 0.108(4) Uani 1 1 d . . . . .
H165 H 0.2452 0.1365 0.3260 0.130 Uiso 1 1 calc R U . . .
C166 C 0.2141(4) 0.0238(7) 0.3054(5) 0.118(4) Uani 1 1 d . . . . .
H166 H 0.2306 -0.0146 0.3255 0.142 Uiso 1 1 calc R U . . .
C171 C 0.2395(2) 0.3932(5) 0.3038(2) 0.0628(16) Uani 1 1 d . . . . .
N172 N 0.21766(19) 0.4443(3) 0.2725(2) 0.0643(15) Uani 1 1 d . . . . .
C173 C 0.1878(2) 0.4006(4) 0.2463(2) 0.0604(16) Uani 1 1 d . . . . .
N174 N 0.17937(19) 0.3148(4) 0.2490(2) 0.0634(14) Uani 1 1 d . . . . .
C175 C 0.2043(3) 0.2697(5) 0.2796(3) 0.0673(17) Uani 1 1 d . . . . .
N176 N 0.2341(2) 0.3046(4) 0.3082(2) 0.0688(16) Uani 1 1 d . . . . .
C200 C 0.3884(10) 0.134(2) 0.6904(11) 0.229(17) Uani 0.487(9) 1 d DG U P D 1
C201 C 0.3872(10) 0.042(3) 0.6949(9) 0.215(15) Uani 0.487(9) 1 d DG U P D 1
C202 C 0.3575(11) -0.008(2) 0.6685(12) 0.240(18) Uani 0.487(9) 1 d DG U P D 1
H202 H 0.3567 -0.0711 0.6716 0.287 Uiso 0.487(9) 1 calc R U P D 1
C203 C 0.3289(10) 0.035(3) 0.6374(11) 0.257(18) Uani 0.487(9) 1 d DG U P D 1
C204 C 0.3301(10) 0.128(3) 0.6328(10) 0.232(18) Uani 0.487(9) 1 d DG U P D 1
H204 H 0.3105 0.1572 0.6116 0.279 Uiso 0.487(9) 1 calc R U P D 1
C205 C 0.3598(12) 0.177(2) 0.6593(12) 0.230(18) Uani 0.487(9) 1 d DG U P D 1
H205 H 0.3606 0.2406 0.6562 0.276 Uiso 0.487(9) 1 calc R U P D 1
O206 O 0.4124(11) 0.196(3) 0.7147(14) 0.27(2) Uani 0.487(9) 1 d D U P D 1
H206 H 0.4287 0.1695 0.7344 0.405 Uiso 0.487(9) 1 calc R U P D 1
O207 O 0.4168(11) 0.005(3) 0.7279(10) 0.198(13) Uani 0.487(9) 1 d D U P D 1
C208 C 0.4170(16) -0.083(3) 0.7344(13) 0.171(17) Uani 0.487(9) 1 d D U P D 1
H20A H 0.4392 -0.0984 0.7582 0.257 Uiso 0.487(9) 1 calc R U P D 1
H20B H 0.3917 -0.1006 0.7426 0.257 Uiso 0.487(9) 1 calc R U P D 1
H20C H 0.4202 -0.1134 0.7072 0.257 Uiso 0.487(9) 1 calc R U P D 1
C209 C 0.3014(15) -0.013(3) 0.6006(16) 0.26(2) Uani 0.487(9) 1 d D U P D 1
H209 H 0.2832 0.0225 0.5806 0.309 Uiso 0.487(9) 1 calc R U P D 1
O210 O 0.3008(14) -0.109(3) 0.594(2) 0.29(2) Uani 0.487(9) 1 d D U P D 1
C400 C 0.4650(11) 0.512(2) 0.2745(14) 0.208(16) Uani 0.5 1 d DG U P E -1
C401 C 0.4856(12) 0.4520(16) 0.2526(13) 0.210(15) Uani 0.5 1 d DG U P E -1
C402 C 0.5169(9) 0.482(2) 0.2330(8) 0.168(13) Uani 0.5 1 d DG U P E -1
H402 H 0.5310 0.4407 0.2180 0.201 Uiso 0.5 1 calc R U P E -1
C403 C 0.5275(10) 0.572(2) 0.2353(13) 0.210(15) Uani 0.5 1 d DG U P E -1
C404 C 0.5069(14) 0.6320(16) 0.257(2) 0.200(16) Uani 0.5 1 d DG U P E -1
H404 H 0.5142 0.6936 0.2589 0.240 Uiso 0.5 1 calc R U P E -1
C405 C 0.4757(13) 0.602(2) 0.2769(18) 0.223(17) Uani 0.5 1 d DG U P E -1
H405 H 0.4616 0.6433 0.2919 0.267 Uiso 0.5 1 calc R U P E -1
O406 O 0.4380(9) 0.490(3) 0.3001(10) 0.189(13) Uani 0.5 1 d D U P E -1
H406 H 0.4161 0.4763 0.2839 0.284 Uiso 0.5 1 calc R U P E -1
O407 O 0.4781(10) 0.365(2) 0.2657(13) 0.189(12) Uani 0.5 1 d D U P E -1
C408 C 0.5045(19) 0.301(2) 0.262(2) 0.17(2) Uani 0.5 1 d D U P E -1
H40A H 0.4954 0.2441 0.2725 0.255 Uiso 0.5 1 calc R U P E -1
H40B H 0.5073 0.2954 0.2312 0.255 Uiso 0.5 1 calc R U P E -1
H40C H 0.5304 0.3171 0.2802 0.255 Uiso 0.5 1 calc R U P E -1
C409 C 0.5577(16) 0.616(3) 0.212(2) 0.24(2) Uani 0.5 1 d D U P E -1
H409 H 0.5623 0.6778 0.2173 0.290 Uiso 0.5 1 calc R U P E -1
O410 O 0.5806(14) 0.576(4) 0.1814(14) 0.29(3) Uani 0.5 1 d D U P E -1
C300 C 0.2973(6) -0.026(2) 0.4183(15) 0.217(15) Uani 0.487(9) 1 d DG U P D 1
C301 C 0.2657(9) -0.0851(18) 0.4177(16) 0.224(15) Uani 0.487(9) 1 d DG U P D 1
C302 C 0.2271(7) -0.052(2) 0.4150(14) 0.221(16) Uani 0.487(9) 1 d DG U P D 1
H302 H 0.2054 -0.0927 0.4146 0.265 Uiso 0.487(9) 1 calc R U P D 1
C303 C 0.2201(7) 0.039(2) 0.4128(13) 0.233(16) Uani 0.487(9) 1 d DG U P D 1
C304 C 0.2518(11) 0.0985(18) 0.4134(15) 0.247(18) Uani 0.487(9) 1 d DG U P D 1
H304 H 0.2471 0.1613 0.4119 0.297 Uiso 0.487(9) 1 calc R U P D 1
C305 C 0.2904(8) 0.066(2) 0.4161(14) 0.223(17) Uani 0.487(9) 1 d DG U P D 1
H305 H 0.3120 0.1061 0.4165 0.268 Uiso 0.487(9) 1 calc R U P D 1
O306 O 0.3365(9) -0.044(4) 0.418(2) 0.34(3) Uani 0.487(9) 1 d D U P D 1
H306 H 0.3384 -0.0937 0.4061 0.513 Uiso 0.487(9) 1 calc R U P D 1
O307 O 0.2799(9) -0.171(2) 0.4313(18) 0.225(14) Uani 0.487(9) 1 d D U P D 1
C308 C 0.2543(12) -0.236(3) 0.435(3) 0.25(3) Uani 0.487(9) 1 d D U P D 1
H30A H 0.2690 -0.2906 0.4448 0.376 Uiso 0.487(9) 1 calc R U P D 1
H30B H 0.2379 -0.2184 0.4566 0.376 Uiso 0.487(9) 1 calc R U P D 1
H30C H 0.2370 -0.2461 0.4063 0.376 Uiso 0.487(9) 1 calc R U P D 1
C309 C 0.1795(9) 0.080(3) 0.3949(14) 0.28(2) Uani 0.487(9) 1 d D U P D 1
H309 H 0.1594 0.0427 0.3789 0.330 Uiso 0.487(9) 1 calc R U P D 1
O310 O 0.170(2) 0.174(4) 0.401(3) 0.43(3) Uani 0.487(9) 1 d D U P D 1
C500 C 0.4008(13) 0.187(4) 0.5662(12) 0.33(2) Uani 0.487(9) 1 d DG U P D 1
C501 C 0.4307(14) 0.244(3) 0.5870(13) 0.31(2) Uani 0.487(9) 1 d DG U P D 1
C502 C 0.4626(12) 0.210(3) 0.6172(13) 0.32(2) Uani 0.487(9) 1 d DG U P D 1
H502 H 0.4830 0.2490 0.6315 0.390 Uiso 0.487(9) 1 calc R U P D 1
C503 C 0.4647(14) 0.119(3) 0.6265(14) 0.32(2) Uani 0.487(9) 1 d DG U P D 1
C504 C 0.4348(17) 0.062(3) 0.6056(17) 0.30(2) Uani 0.487(9) 1 d DG U P D 1
H504 H 0.4362 -0.0007 0.6120 0.364 Uiso 0.487(9) 1 calc R U P D 1
C505 C 0.4029(15) 0.096(3) 0.5755(15) 0.31(2) Uani 0.487(9) 1 d DG U P D 1
H505 H 0.3825 0.0566 0.5612 0.367 Uiso 0.487(9) 1 calc R U P D 1
O506 O 0.3652(15) 0.209(5) 0.5401(15) 0.45(4) Uani 0.487(9) 1 d D U P D 1
H506 H 0.3631 0.2652 0.5385 0.678 Uiso 0.487(9) 1 calc R U P D 1
O507 O 0.4220(17) 0.335(3) 0.5796(15) 0.31(2) Uani 0.487(9) 1 d D U P D 1
C508 C 0.443(2) 0.396(4) 0.6061(17) 0.27(3) Uani 0.487(9) 1 d D U P D 1
H50A H 0.4335 0.4559 0.5969 0.405 Uiso 0.487(9) 1 calc R U P D 1
H50B H 0.4394 0.3850 0.6366 0.405 Uiso 0.487(9) 1 calc R U P D 1
H50C H 0.4713 0.3901 0.6045 0.405 Uiso 0.487(9) 1 calc R U P D 1
C509 C 0.498(2) 0.076(4) 0.660(2) 0.35(3) Uani 0.487(9) 1 d D U P D 1
H509 H 0.5050 0.0162 0.6544 0.426 Uiso 0.487(9) 1 calc R U P D 1
O510 O 0.5185(18) 0.120(5) 0.700(2) 0.38(3) Uani 0.487(9) 1 d D U P D 1
C90A C 0.515(3) 0.290(10) 0.623(4) 0.50(5) Uani 0.513(9) 1 d D U P D 2
H90A H 0.5166 0.2653 0.5939 0.597 Uiso 0.513(9) 1 calc R U P D 2
H90B H 0.5381 0.3291 0.6331 0.597 Uiso 0.513(9) 1 calc R U P D 2
C91A C 0.476(5) 0.344(6) 0.620(4) 0.48(5) Uani 0.513(9) 1 d D U P D 2
H91A H 0.4720 0.3620 0.6502 0.575 Uiso 0.513(9) 1 calc R U P D 2
H91B H 0.4772 0.3993 0.6027 0.575 Uiso 0.513(9) 1 calc R U P D 2
C92A C 0.441(3) 0.286(11) 0.598(5) 0.49(5) Uani 0.513(9) 1 d D U P D 2
H92A H 0.4312 0.3071 0.5676 0.583 Uiso 0.513(9) 1 calc R U P D 2
H92B H 0.4183 0.2919 0.6146 0.583 Uiso 0.513(9) 1 calc R U P D 2
C93A C 0.454(3) 0.187(9) 0.598(4) 0.50(5) Uani 0.513(9) 1 d D U P D 2
H93A H 0.4708 0.1796 0.5754 0.603 Uiso 0.513(9) 1 calc R U P D 2
H93B H 0.4296 0.1494 0.5890 0.603 Uiso 0.513(9) 1 calc R U P D 2
C94A C 0.476(4) 0.157(8) 0.643(5) 0.50(5) Uani 0.513(9) 1 d D U P D 2
H94A H 0.4593 0.1640 0.6655 0.602 Uiso 0.513(9) 1 calc R U P D 2
H94B H 0.4835 0.0926 0.6418 0.602 Uiso 0.513(9) 1 calc R U P D 2
C95A C 0.515(4) 0.212(10) 0.656(4) 0.49(5) Uani 0.513(9) 1 d D U P D 2
H95A H 0.5385 0.1740 0.6566 0.590 Uiso 0.513(9) 1 calc R U P D 2
H95B H 0.5161 0.2369 0.6865 0.590 Uiso 0.513(9) 1 calc R U P D 2
C90B C 0.386(3) -0.069(8) 0.696(5) 0.47(5) Uani 0.513(9) 1 d D U P D 2
H90C H 0.3823 -0.1186 0.6741 0.562 Uiso 0.513(9) 1 calc R U P D 2
H90D H 0.3598 -0.0568 0.7045 0.562 Uiso 0.513(9) 1 calc R U P D 2
C91B C 0.417(5) -0.094(7) 0.737(4) 0.48(5) Uani 0.513(9) 1 d D U P D 2
H91C H 0.4070 -0.0814 0.7638 0.572 Uiso 0.513(9) 1 calc R U P D 2
H91D H 0.4237 -0.1587 0.7359 0.572 Uiso 0.513(9) 1 calc R U P D 2
C92B C 0.456(2) -0.039(10) 0.736(4) 0.49(5) Uani 0.513(9) 1 d D U P D 2
H92C H 0.4780 -0.0613 0.7590 0.590 Uiso 0.513(9) 1 calc R U P D 2
H92D H 0.4639 -0.0424 0.7071 0.590 Uiso 0.513(9) 1 calc R U P D 2
C93B C 0.446(4) 0.059(8) 0.747(4) 0.51(5) Uani 0.513(9) 1 d D U P D 2
H93C H 0.4687 0.0987 0.7451 0.611 Uiso 0.513(9) 1 calc R U P D 2
H93D H 0.4393 0.0632 0.7766 0.611 Uiso 0.513(9) 1 calc R U P D 2
C94B C 0.409(4) 0.089(6) 0.712(5) 0.50(5) Uani 0.513(9) 1 d D U P D 2
H94C H 0.4144 0.1470 0.6989 0.602 Uiso 0.513(9) 1 calc R U P D 2
H94D H 0.3853 0.0954 0.7260 0.602 Uiso 0.513(9) 1 calc R U P D 2
C95B C 0.401(3) 0.016(10) 0.675(2) 0.49(5) Uani 0.513(9) 1 d D U P D 2
H95C H 0.3807 0.0370 0.6502 0.590 Uiso 0.513(9) 1 calc R U P D 2
H95D H 0.4259 0.0021 0.6643 0.590 Uiso 0.513(9) 1 calc R U P D 2
C90C C 0.283(3) -0.122(5) 0.526(4) 0.41(4) Uani 0.513(9) 1 d D U P D 2
H90E H 0.2991 -0.1762 0.5358 0.498 Uiso 0.513(9) 1 calc R U P D 2
H90F H 0.2548 -0.1357 0.5296 0.498 Uiso 0.513(9) 1 calc R U P D 2
C91C C 0.284(3) -0.101(7) 0.478(3) 0.39(4) Uani 0.513(9) 1 d D U P D 2
H91E H 0.3033 -0.1408 0.4674 0.467 Uiso 0.513(9) 1 calc R U P D 2
H91F H 0.2573 -0.1108 0.4598 0.467 Uiso 0.513(9) 1 calc R U P D 2
C92C C 0.297(2) -0.003(8) 0.474(2) 0.39(4) Uani 0.513(9) 1 d D U P D 2
H92E H 0.2945 0.0121 0.4424 0.467 Uiso 0.513(9) 1 calc R U P D 2
H92F H 0.3248 0.0045 0.4886 0.467 Uiso 0.513(9) 1 calc R U P D 2
C93C C 0.271(3) 0.063(6) 0.495(4) 0.43(4) Uani 0.513(9) 1 d D U P D 2
H93E H 0.2426 0.0596 0.4786 0.512 Uiso 0.513(9) 1 calc R U P D 2
H93F H 0.2803 0.1247 0.4921 0.512 Uiso 0.513(9) 1 calc R U P D 2
C94C C 0.272(4) 0.040(7) 0.544(4) 0.44(4) Uani 0.513(9) 1 d D U P D 2
H94E H 0.2445 0.0277 0.5489 0.522 Uiso 0.513(9) 1 calc R U P D 2
H94F H 0.2827 0.0917 0.5624 0.522 Uiso 0.513(9) 1 calc R U P D 2
C95C C 0.299(3) -0.043(9) 0.556(2) 0.42(4) Uani 0.513(9) 1 d D U P D 2
H95E H 0.3263 -0.0289 0.5526 0.506 Uiso 0.513(9) 1 calc R U P D 2
H95F H 0.2992 -0.0586 0.5874 0.506 Uiso 0.513(9) 1 calc R U P D 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
-3 9 9 0.0722 -2.7130 8.7390 8.5636 -0.9586 -0.2845 -0.0089
2 -10 -2 0.0530 1.9983 -10.0036 -1.9965 0.8685 0.5039 0.2719
-9 -6 16 0.0434 -9.0058 -6.0057 16.0178 0.0805 0.4166 0.9550
-16 0 16 0.0639 -16.0117 -0.0040 16.0163 -0.3564 -0.1277 0.9166
0 -8 11 0.0472 0.0017 -8.0049 11.0128 0.3238 0.6978 0.6352
11 -8 4 0.0632 11.0112 -8.0027 4.0047 0.4469 0.8974 0.1235
-10 -8 6 0.0487 -10.0113 -8.0052 6.0116 0.5584 0.1987 0.7636
11 8 3 0.0818 11.0158 8.0041 2.9950 -0.8410 0.0888 -0.5245
-13 -8 0 0.0552 -13.0169 -8.0047 0.0078 0.7659 -0.0768 0.6687
10 -2 -19 0.0324 10.0033 -1.9971 -19.0159 0.6620 -0.0742 -0.7623
-4 -7 -12 0.0456 -4.0112 -7.0016 -12.0042 0.9755 -0.1377 0.0255
-18 -6 4 0.0627 -18.0203 -6.0050 4.0110 0.5202 -0.2423 0.8482
1 0 19 0.0480 1.0083 -0.0026 19.0142 -0.5875 0.5671 0.5354
1 0 -20 0.0270 0.9935 0.0029 -20.0155 0.6016 -0.5232 -0.6204
-14 0 -13 0.0513 -14.0205 0.0004 -13.0063 0.5113 -0.8665 0.0019
-2 2 -19 0.0433 -2.0088 2.0033 -19.0150 0.4309 -0.7006 -0.5851
2 4 -19 0.0458 1.9963 4.0046 -19.0172 0.2333 -0.6544 -0.7730
14 4 -16 0.0497 14.0107 4.0054 -16.0180 0.0433 -0.1394 -1.0159
21 1 3 0.0707 21.0247 1.0022 2.9963 -0.3463 0.7897 -0.5305
-16 -6 -3 0.0627 -16.0208 -6.0038 -2.9948 0.7172 -0.3661 0.5855
-2 6 16 0.0661 -1.9943 6.0000 16.0093 -0.9658 0.0827 0.2976
-8 -4 18 0.0484 -8.0033 -4.0050 18.0180 -0.1535 0.4109 0.9093
2 -3 18 0.0502 2.0081 -3.0036 18.0148 -0.3180 0.7214 0.5941
-20 0 -5 0.0689 -20.0241 -0.0014 -4.9986 0.3167 -0.8585 0.4049
-8 9 5 0.0703 -7.5120 8.9203 4.9401 -0.8238 -0.5668 0.0093
-13 3 -13 0.0649 -13.4255 2.5248 -12.5018 0.2831 -0.9542 -0.0970
-22 2 2 0.0798 -21.7718 1.5346 2.3554 -0.0196 -0.7909 0.6117
20 0 -12 0.0452 20.0176 0.0038 -12.0143 0.2016 0.3832 -0.9087
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 Zn1A N161 100.8(4) . 3
N101 Zn1A I12A 104.2(3) . .
N161 Zn1A I12A 108.5(4) 3 .
N101 Zn1A I11A 107.5(4) . .
N161 Zn1A I11A 109.3(3) 3 .
I12A Zn1A I11A 124.0(2) . .
N141 Zn2A N111 99.0(4) . .
N141 Zn2A I22A 107.8(4) . .
N111 Zn2A I22A 103.3(4) . .
N141 Zn2A I21A 110.0(4) . .
N111 Zn2A I21A 110.7(4) . .
I22A Zn2A I21A 123.3(3) . .
N151 Zn3A N121 97.4(3) . 8_455
N151 Zn3A I31A 107.0(4) . .
N121 Zn3A I31A 109.7(4) 8_455 .
N151 Zn3A I32A 107.4(4) . .
N121 Zn3A I32A 105.2(4) 8_455 .
I31A Zn3A I32A 126.4(3) . .
N101 Zn1B N161 104.3(6) . 3
N101 Zn1B I12B 113.8(7) . .
N161 Zn1B I12B 114.2(7) 3 .
N101 Zn1B I11B 99.2(7) . .
N161 Zn1B I11B 99.2(7) 3 .
I12B Zn1B I11B 123.4(5) . .
N111 Zn2B N141 99.8(5) . .
N111 Zn2B I22B 103.8(5) . .
N141 Zn2B I22B 103.6(4) . .
N111 Zn2B I21B 114.6(5) . .
N141 Zn2B I21B 107.0(5) . .
I22B Zn2B I21B 124.8(4) . .
N121 Zn3B N151 97.5(5) 8_455 .
N121 Zn3B I32B 113.1(8) 8_455 .
N151 Zn3B I32B 111.3(7) . .
N121 Zn3B I31B 106.8(7) 8_455 .
N151 Zn3B I31B 100.8(7) . .
I32B Zn3B I31B 123.6(5) . .
C102 N101 C106 116.3(10) . .
C102 N101 Zn1B 128.0(9) . .
C106 N101 Zn1B 115.3(10) . .
C102 N101 Zn1A 118.7(8) . .
C106 N101 Zn1A 124.6(8) . .
N101 C102 C103 124.5(12) . .
N101 C102 H102 117.8 . .
C103 C102 H102 117.8 . .
C102 C103 C104 117.2(13) . .
C102 C103 H103 121.4 . .
C104 C103 H103 121.4 . .
C105 C104 C103 119.3(11) . .
C105 C104 C131 121.1(8) . .
C103 C104 C131 119.6(10) . .
C106 C105 C104 118.5(10) . .
C106 C105 H105 120.8 . .
C104 C105 H105 120.8 . .
C105 C106 N101 124.2(12) . .
C105 C106 H106 117.9 . .
N101 C106 H106 117.9 . .
C112 N111 C116 119.4(10) . .
C112 N111 Zn2B 123.2(8) . .
C116 N111 Zn2B 117.3(10) . .
C112 N111 Zn2A 113.9(7) . .
C116 N111 Zn2A 126.7(9) . .
N111 C112 C113 122.8(11) . .
N111 C112 H112 118.6 . .
C113 C112 H112 118.6 . .
C112 C113 C114 119.2(13) . .
C112 C113 H113 120.4 . .
C114 C113 H113 120.4 . .
C115 C114 C113 118.3(9) . .
C115 C114 C133 120.9(7) . .
C113 C114 C133 120.7(10) . .
C114 C115 C116 120.3(8) . .
C114 C115 H115 119.9 . .
C116 C115 H115 119.9 . .
N111 C116 C115 120.1(11) . .
N111 C116 H116 120.0 . .
C115 C116 H116 120.0 . .
C122 N121 C126 118.7(7) . .
C122 N121 Zn3B 128.8(9) . 8_556
C126 N121 Zn3B 112.1(8) . 8_556
C122 N121 Zn3A 122.2(7) . 8_556
C126 N121 Zn3A 118.6(6) . 8_556
N121 C122 C123 122.5(9) . .
N121 C122 H122 118.7 . .
C123 C122 H122 118.7 . .
C124 C123 C122 119.3(8) . .
C124 C123 H123 120.4 . .
C122 C123 H123 120.4 . .
C123 C124 C125 118.5(8) . .
C123 C124 C135 121.9(7) . .
C125 C124 C135 119.5(9) . .
C124 C125 C126 119.3(10) . .
C124 C125 H125 120.3 . .
C126 C125 H125 120.3 . .
N121 C126 C125 121.5(9) . .
N121 C126 H126 119.2 . .
C125 C126 H126 119.2 . .
N136 C131 N132 124.8(9) . .
N136 C131 C104 118.3(8) . .
N132 C131 C104 116.9(7) . .
C133 N132 C131 114.7(7) . .
N132 C133 N134 125.4(8) . .
N132 C133 C114 115.5(7) . .
N134 C133 C114 119.1(8) . .
C135 N134 C133 114.3(8) . .
N134 C135 N136 126.0(7) . .
N134 C135 C124 116.9(8) . .
N136 C135 C124 117.1(7) . .
C131 N136 C135 114.9(8) . .
C146 N141 C142 117.7(7) . .
C146 N141 Zn2A 126.2(6) . .
C142 N141 Zn2A 116.1(6) . .
C146 N141 Zn2B 118.0(6) . .
C142 N141 Zn2B 123.9(6) . .
N141 C142 C143 122.3(8) . .
N141 C142 H142 118.9 . .
C143 C142 H142 118.9 . .
C144 C143 C142 119.9(7) . .
C144 C143 H143 120.0 . .
C142 C143 H143 120.0 . .
C143 C144 C145 117.6(7) . .
C143 C144 C171 120.3(6) . .
C145 C144 C171 122.1(7) . .
C146 C145 C144 119.0(8) . .
C146 C145 H145 120.5 . .
C144 C145 H145 120.5 . .
N141 C146 C145 123.4(8) . .
N141 C146 H146 118.3 . .
C145 C146 H146 118.3 . .
C156 N151 C152 118.1(7) . .
C156 N151 Zn3A 123.8(6) . .
C152 N151 Zn3A 117.7(6) . .
C156 N151 Zn3B 120.2(7) . .
C152 N151 Zn3B 121.7(6) . .
N151 C152 C153 122.3(8) . .
N151 C152 H152 118.9 . .
C153 C152 H152 118.9 . .
C154 C153 C152 119.1(8) . .
C154 C153 H153 120.5 . .
C152 C153 H153 120.5 . .
C153 C154 C155 119.5(7) . .
C153 C154 C173 118.7(7) . .
C155 C154 C173 121.9(7) . .
C154 C155 C156 118.0(7) . .
C154 C155 H155 121.0 . .
C156 C155 H155 121.0 . .
N151 C156 C155 123.0(8) . .
N151 C156 H156 118.5 . .
C155 C156 H156 118.5 . .
C162 N161 C166 117.4(8) . .
C162 N161 Zn1B 131.0(10) . 3_445
C166 N161 Zn1B 111.6(10) . 3_445
C162 N161 Zn1A 116.9(7) . 3_445
C166 N161 Zn1A 125.7(7) . 3_445
N161 C162 C163 123.7(10) . .
N161 C162 H162 118.1 . .
C163 C162 H162 118.1 . .
C162 C163 C164 118.9(9) . .
C162 C163 H163 120.6 . .
C164 C163 H163 120.6 . .
C165 C164 C163 118.0(8) . .
C165 C164 C175 122.1(8) . .
C163 C164 C175 119.9(7) . .
C164 C165 C166 119.1(11) . .
C164 C165 H165 120.5 . .
C166 C165 H165 120.5 . .
N161 C166 C165 122.9(10) . .
N161 C166 H166 118.6 . .
C165 C166 H166 118.6 . .
N172 C171 N176 124.4(6) . .
N172 C171 C144 115.9(6) . .
N176 C171 C144 119.7(6) . .
C171 N172 C173 114.5(6) . .
N174 C173 N172 125.5(6) . .
N174 C173 C154 117.9(6) . .
N172 C173 C154 116.6(6) . .
C173 N174 C175 114.9(6) . .
N176 C175 N174 125.7(7) . .
N176 C175 C164 119.3(7) . .
N174 C175 C164 115.0(7) . .
C175 N176 C171 114.9(6) . .
O206 C200 C201 130(3) . .
O206 C200 C205 110(3) . .
C201 C200 C205 120.0 . .
C202 C201 C200 120.0 . .
C202 C201 O207 124(3) . .
C200 C201 O207 116(3) . .
C201 C202 C203 120.0 . .
C201 C202 H202 120.0 . .
C203 C202 H202 120.0 . .
C202 C203 C204 120.0 . .
C202 C203 C209 124(2) . .
C204 C203 C209 115(2) . .
C205 C204 C203 120.0 . .
C205 C204 H204 120.0 . .
C203 C204 H204 120.0 . .
C204 C205 C200 120.0 . .
C204 C205 H205 120.0 . .
C200 C205 H205 120.0 . .
C200 O206 H206 109.5 . .
C208 O207 C201 119(3) . .
O207 C208 H20A 109.5 . .
O207 C208 H20B 109.5 . .
H20A C208 H20B 109.5 . .
O207 C208 H20C 109.5 . .
H20A C208 H20C 109.5 . .
H20B C208 H20C 109.5 . .
O210 C209 C203 125(3) . .
O210 C209 H209 117.5 . .
C203 C209 H209 117.5 . .
O406 C400 C401 125(3) . .
O406 C400 C405 114(3) . .
C401 C400 C405 120.0 . .
C400 C401 C402 120.0 . .
C400 C401 O407 109(2) . .
C402 C401 O407 128(2) . .
C403 C402 C401 120.0 . .
C403 C402 H402 120.0 . .
C401 C402 H402 120.0 . .
C404 C403 C402 120.0 . .
C404 C403 C409 114(2) . .
C402 C403 C409 126(2) . .
C403 C404 C405 120.0 . .
C403 C404 H404 120.0 . .
C405 C404 H404 120.0 . .
C404 C405 C400 120.0 . .
C404 C405 H405 120.0 . .
C400 C405 H405 120.0 . .
C400 O406 H406 109.5 . .
C408 O407 C401 118(3) . .
O407 C408 H40A 109.5 . .
O407 C408 H40B 109.5 . .
H40A C408 H40B 109.5 . .
O407 C408 H40C 109.5 . .
H40A C408 H40C 109.5 . .
H40B C408 H40C 109.5 . .
O410 C409 C403 129(3) . .
O410 C409 H409 115.6 . .
C403 C409 H409 115.6 . .
O306 C300 C301 129(3) . .
O306 C300 C305 111(3) . .
C301 C300 C305 120.0 . .
C302 C301 C300 120.0 . .
C302 C301 O307 127(2) . .
C300 C301 O307 110(2) . .
C303 C302 C301 120.0 . .
C303 C302 H302 120.0 . .
C301 C302 H302 120.0 . .
C304 C303 C302 120.0 . .
C304 C303 C309 114(2) . .
C302 C303 C309 123(2) . .
C303 C304 C305 120.0 . .
C303 C304 H304 120.0 . .
C305 C304 H304 120.0 . .
C304 C305 C300 120.0 . .
C304 C305 H305 120.0 . .
C300 C305 H305 120.0 . .
C300 O306 H306 109.5 . .
C308 O307 C301 120(3) . .
O307 C308 H30A 109.5 . .
O307 C308 H30B 109.5 . .
H30A C308 H30B 109.5 . .
O307 C308 H30C 109.5 . .
H30A C308 H30C 109.5 . .
H30B C308 H30C 109.5 . .
O310 C309 C303 124(3) . .
O310 C309 H309 118.2 . .
C303 C309 H309 118.2 . .
O506 C500 C501 128(3) . .
O506 C500 C505 111(3) . .
C501 C500 C505 120.0 . .
C502 C501 C500 120.0 . .
C502 C501 O507 125(3) . .
C500 C501 O507 114(3) . .
C501 C502 C503 120.0 . .
C501 C502 H502 120.0 . .
C503 C502 H502 120.0 . .
C502 C503 C504 120.0 . .
C502 C503 C509 124(3) . .
C504 C503 C509 116(3) . .
C505 C504 C503 120.0 . .
C505 C504 H504 120.0 . .
C503 C504 H504 120.0 . .
C504 C505 C500 120.0 . .
C504 C505 H505 120.0 . .
C500 C505 H505 120.0 . .
C500 O506 H506 109.5 . .
C508 O507 C501 119(3) . .
O507 C508 H50A 109.5 . .
O507 C508 H50B 109.5 . .
H50A C508 H50B 109.5 . .
O507 C508 H50C 109.5 . .
H50A C508 H50C 109.5 . .
H50B C508 H50C 109.5 . .
O510 C509 C503 124(4) . .
O510 C509 H509 117.8 . .
C503 C509 H509 117.8 . .
C95A C90A C91A 109(3) . .
C95A C90A H90A 109.8 . .
C91A C90A H90A 109.8 . .
C95A C90A H90B 109.8 . .
C91A C90A H90B 109.8 . .
H90A C90A H90B 108.3 . .
C92A C91A C90A 109(3) . .
C92A C91A H91A 110.0 . .
C90A C91A H91A 110.0 . .
C92A C91A H91B 110.0 . .
C90A C91A H91B 110.0 . .
H91A C91A H91B 108.3 . .
C91A C92A C93A 110(3) . .
C91A C92A H92A 109.6 . .
C93A C92A H92A 109.6 . .
C91A C92A H92B 109.6 . .
C93A C92A H92B 109.6 . .
H92A C92A H92B 108.1 . .
C92A C93A C94A 112(3) . .
C92A C93A H93A 109.2 . .
C94A C93A H93A 109.2 . .
C92A C93A H93B 109.2 . .
C94A C93A H93B 109.2 . .
H93A C93A H93B 107.9 . .
C95A C94A C93A 110(3) . .
C95A C94A H94A 109.6 . .
C93A C94A H94A 109.6 . .
C95A C94A H94B 109.6 . .
C93A C94A H94B 109.6 . .
H94A C94A H94B 108.1 . .
C94A C95A C90A 109(3) . .
C94A C95A H95A 109.8 . .
C90A C95A H95A 109.8 . .
C94A C95A H95B 109.8 . .
C90A C95A H95B 109.8 . .
H95A C95A H95B 108.3 . .
C95B C90B C91B 107(2) . .
C95B C90B H90C 110.3 . .
C91B C90B H90C 110.3 . .
C95B C90B H90D 110.3 . .
C91B C90B H90D 110.3 . .
H90C C90B H90D 108.5 . .
C92B C91B C90B 109(3) . .
C92B C91B H91C 109.8 . .
C90B C91B H91C 109.8 . .
C92B C91B H91D 109.8 . .
C90B C91B H91D 109.8 . .
H91C C91B H91D 108.3 . .
C93B C92B C91B 106(3) . .
C93B C92B H92C 110.5 . .
C91B C92B H92C 110.5 . .
C93B C92B H92D 110.5 . .
C91B C92B H92D 110.5 . .
H92C C92B H92D 108.6 . .
C92B C93B C94B 108(2) . .
C92B C93B H93C 110.1 . .
C94B C93B H93C 110.1 . .
C92B C93B H93D 110.1 . .
C94B C93B H93D 110.1 . .
H93C C93B H93D 108.4 . .
C93B C94B C95B 108(3) . .
C93B C94B H94C 110.1 . .
C95B C94B H94C 110.1 . .
C93B C94B H94D 110.1 . .
C95B C94B H94D 110.1 . .
H94C C94B H94D 108.4 . .
C90B C95B C94B 108(3) . .
C90B C95B H95C 110.2 . .
C94B C95B H95C 110.2 . .
C90B C95B H95D 110.2 . .
C94B C95B H95D 110.2 . .
H95C C95B H95D 108.5 . .
C91C C90C C95C 110(3) . .
C91C C90C H90E 109.7 . .
C95C C90C H90E 109.7 . .
C91C C90C H90F 109.7 . .
C95C C90C H90F 109.7 . .
H90E C90C H90F 108.2 . .
C92C C91C C90C 110(3) . .
C92C C91C H91E 109.7 . .
C90C C91C H91E 109.7 . .
C92C C91C H91F 109.7 . .
C90C C91C H91F 109.7 . .
H91E C91C H91F 108.2 . .
C91C C92C C93C 112(3) . .
C91C C92C H92E 109.1 . .
C93C C92C H92E 109.1 . .
C91C C92C H92F 109.1 . .
C93C C92C H92F 109.1 . .
H92E C92C H92F 107.8 . .
C92C C93C C94C 111(3) . .
C92C C93C H93E 109.5 . .
C94C C93C H93E 109.5 . .
C92C C93C H93F 109.5 . .
C94C C93C H93F 109.5 . .
H93E C93C H93F 108.1 . .
C93C C94C C95C 109(2) . .
C93C C94C H94E 109.9 . .
C95C C94C H94E 109.9 . .
C93C C94C H94F 109.9 . .
C95C C94C H94F 109.9 . .
H94E C94C H94F 108.3 . .
C90C C95C C94C 110(3) . .
C90C C95C H95E 109.6 . .
C94C C95C H95E 109.6 . .
C90C C95C H95F 109.6 . .
C94C C95C H95F 109.6 . .
H95E C95C H95F 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1A N101 2.075(11) .
Zn1A N161 2.107(8) 3
Zn1A I12A 2.511(6) .
Zn1A I11A 2.561(4) .
Zn2A N141 2.036(10) .
Zn2A N111 2.123(10) .
Zn2A I22A 2.505(8) .
Zn2A I21A 2.535(8) .
Zn3A N151 2.070(9) .
Zn3A N121 2.079(9) 8_455
Zn3A I31A 2.539(8) .
Zn3A I32A 2.567(8) .
Zn1B N101 2.022(14) .
Zn1B N161 2.060(10) 3
Zn1B I12B 2.507(14) .
Zn1B I11B 2.571(13) .
Zn2B N111 2.019(12) .
Zn2B N141 2.117(10) .
Zn2B I22B 2.547(10) .
Zn2B I21B 2.569(13) .
Zn3B N121 2.068(11) 8_455
Zn3B N151 2.078(13) .
Zn3B I32B 2.451(17) .
Zn3B I31B 2.531(17) .
N101 C102 1.309(18) .
N101 C106 1.363(16) .
C102 C103 1.38(2) .
C102 H102 0.9500 .
C103 C104 1.395(15) .
C103 H103 0.9500 .
C104 C105 1.371(16) .
C104 C131 1.488(14) .
C105 C106 1.349(17) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C112 1.303(19) .
N111 C116 1.341(13) .
C112 C113 1.37(2) .
C112 H112 0.9500 .
C113 C114 1.381(13) .
C113 H113 0.9500 .
C114 C115 1.341(14) .
C114 C133 1.460(12) .
C115 C116 1.404(13) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C122 1.313(13) .
N121 C126 1.338(14) .
N121 Zn3B 2.068(11) 8_556
N121 Zn3A 2.079(9) 8_556
C122 C123 1.394(11) .
C122 H122 0.9500 .
C123 C124 1.364(13) .
C123 H123 0.9500 .
C124 C125 1.368(13) .
C124 C135 1.502(11) .
C125 C126 1.398(13) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N136 1.323(10) .
C131 N132 1.343(12) .
N132 C133 1.331(12) .
C133 N134 1.338(10) .
N134 C135 1.318(12) .
C135 N136 1.337(12) .
N141 C146 1.314(13) .
N141 C142 1.339(11) .
C142 C143 1.369(12) .
C142 H142 0.9500 .
C143 C144 1.361(11) .
C143 H143 0.9500 .
C144 C145 1.388(10) .
C144 C171 1.475(10) .
C145 C146 1.364(13) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C156 1.325(12) .
N151 C152 1.339(12) .
C152 C153 1.380(12) .
C152 H152 0.9500 .
C153 C154 1.371(11) .
C153 H153 0.9500 .
C154 C155 1.372(11) .
C154 C173 1.489(9) .
C155 C156 1.394(11) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C162 1.318(14) .
N161 C166 1.330(17) .
N161 Zn1B 2.060(10) 3_445
N161 Zn1A 2.107(8) 3_445
C162 C163 1.359(13) .
C162 H162 0.9500 .
C163 C164 1.383(14) .
C163 H163 0.9500 .
C164 C165 1.367(13) .
C164 C175 1.499(10) .
C165 C166 1.372(15) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N172 1.342(8) .
C171 N176 1.346(10) .
N172 C173 1.345(9) .
C173 N174 1.318(9) .
N174 C175 1.330(9) .
C175 N176 1.323(11) .
C200 O206 1.36(3) .
C200 C201 1.3900 .
C200 C205 1.3900 .
C201 C202 1.3900 .
C201 O207 1.40(3) .
C202 C203 1.3900 .
C202 H202 0.9500 .
C203 C204 1.3900 .
C203 C209 1.513(14) .
C204 C205 1.3900 .
C204 H204 0.9500 .
C205 H205 0.9500 .
O206 H206 0.8400 .
O207 C208 1.32(4) .
C208 H20A 0.9800 .
C208 H20B 0.9800 .
C208 H20C 0.9800 .
C209 O210 1.45(4) .
C209 H209 0.9500 .
C400 O406 1.36(3) .
C400 C401 1.3900 .
C400 C405 1.3900 .
C401 C402 1.3900 .
C401 O407 1.40(3) .
C402 C403 1.3900 .
C402 H402 0.9500 .
C403 C404 1.3900 .
C403 C409 1.517(14) .
C404 C405 1.3900 .
C404 H404 0.9500 .
C405 H405 0.9500 .
O406 H406 0.8400 .
O407 C408 1.32(4) .
C408 H40A 0.9800 .
C408 H40B 0.9800 .
C408 H40C 0.9800 .
C409 O410 1.45(4) .
C409 H409 0.9500 .
C300 O306 1.36(3) .
C300 C301 1.3900 .
C300 C305 1.3900 .
C301 C302 1.3900 .
C301 O307 1.40(3) .
C302 C303 1.3900 .
C302 H302 0.9500 .
C303 C304 1.3900 .
C303 C309 1.520(14) .
C304 C305 1.3900 .
C304 H304 0.9500 .
C305 H305 0.9500 .
O306 H306 0.8400 .
O307 C308 1.32(4) .
C308 H30A 0.9800 .
C308 H30B 0.9800 .
C308 H30C 0.9800 .
C309 O310 1.46(4) .
C309 H309 0.9500 .
C500 O506 1.37(3) .
C500 C501 1.3900 .
C500 C505 1.3900 .
C501 C502 1.3900 .
C501 O507 1.40(3) .
C502 C503 1.3900 .
C502 H502 0.9500 .
C503 C504 1.3900 .
C503 C509 1.513(14) .
C504 C505 1.3900 .
C504 H504 0.9500 .
C505 H505 0.9500 .
O506 H506 0.8400 .
O507 C508 1.33(4) .
C508 H50A 0.9800 .
C508 H50B 0.9800 .
C508 H50C 0.9800 .
C509 O510 1.46(5) .
C509 H509 0.9500 .
C90A C95A 1.54(2) .
C90A C91A 1.54(2) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.53(2) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A C93A 1.54(2) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C93A C94A 1.54(2) .
C93A H93A 0.9900 .
C93A H93B 0.9900 .
C94A C95A 1.54(2) .
C94A H94A 0.9900 .
C94A H94B 0.9900 .
C95A H95A 0.9900 .
C95A H95B 0.9900 .
C90B C95B 1.54(2) .
C90B C91B 1.55(2) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C91B C92B 1.55(2) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C92B C93B 1.55(2) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C93B C94B 1.55(2) .
C93B H93C 0.9900 .
C93B H93D 0.9900 .
C94B C95B 1.56(2) .
C94B H94C 0.9900 .
C94B H94D 0.9900 .
C95B H95C 0.9900 .
C95B H95D 0.9900 .
C90C C91C 1.53(2) .
C90C C95C 1.54(2) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C91C C92C 1.53(2) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
C92C C93C 1.54(2) .
C92C H92E 0.9900 .
C92C H92F 0.9900 .
C93C C94C 1.54(2) .
C93C H93E 0.9900 .
C93C H93F 0.9900 .
C94C C95C 1.54(2) .
C94C H94E 0.9900 .
C94C H94F 0.9900 .
C95C H95E 0.9900 .
C95C H95F 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C106 H106 I12A 0.95 3.10 3.731(13) 125.1 .
C106 H106 I12B 0.95 3.13 3.793(15) 128.7 .
C106 H106 O210 0.95 2.53 3.25(4) 132.3 5_656
C112 H112 O410 0.95 2.18 3.05(4) 150.7 2_655
C116 H116 I22A 0.95 3.17 3.763(12) 121.9 .
C116 H116 I21B 0.95 3.21 3.877(13) 128.7 .
C122 H122 I31A 0.95 3.24 3.879(9) 125.9 8_556
C126 H126 I32A 0.95 3.15 3.765(10) 124.1 8_556
C126 H126 I32B 0.95 3.14 3.793(11) 127.1 8_556
C142 H142 I21A 0.95 3.15 3.778(10) 125.0 .
C142 H142 I12B 0.95 3.06 3.753(12) 131.2 3_455
C142 H142 I22B 0.95 3.24 3.820(9) 121.1 .
C143 H143 I12A 0.95 3.09 3.828(8) 136.2 3_455
C143 H143 I12B 0.95 3.24 3.836(9) 122.3 3_455
C146 H146 I32A 0.95 3.07 3.856(9) 141.6 4_545
C146 H146 I32B 0.95 2.99 3.772(11) 140.6 4_545
C156 H156 I11A 0.95 3.21 3.834(9) 124.8 3_455
C156 H156 I11B 0.95 2.96 3.601(11) 125.9 3_455
C156 H156 I32B 0.95 3.32 3.889(12) 120.8 .
C162 H162 I11A 0.95 3.09 3.786(10) 131.4 3_445
C162 H162 I11B 0.95 3.18 3.732(10) 118.9 3_445
C162 H162 O406 0.95 2.64 3.52(4) 154.9 4_545
C162 H162 O410 0.95 2.42 3.17(5) 136.3 3_445
C166 H166 I12B 0.95 3.15 3.814(11) 128.5 3_445
C205 H205 O310 0.95 2.26 2.94(8) 128.4 7_556
O206 H206 O510 0.84 2.56 3.39(9) 168.8 2_656
C302 H302 I22A 0.95 3.13 3.75(3) 124.2 7_556
C305 H305 I32A 0.95 3.25 4.19(3) 170.3 4_545
O306 H306 I21A 0.84 2.83 3.58(5) 149.2 1_545
C308 H30A I22A 0.98 3.30 4.18(5) 149.6 1_545
C308 H30C O210 0.98 2.52 3.01(7) 110.9 7_546
O506 H506 O310 0.84 2.51 2.92(9) 111.0 7_556
O506 H506 O507 0.84 2.41 2.81(6) 110.4 .
C509 H509 I31A 0.95 2.55 3.48(6) 170.0 8_556
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 -1(3) .
Zn1B N101 C102 C103 -174.1(15) .
Zn1A N101 C102 C103 172.7(15) .
N101 C102 C103 C104 0(3) .
C102 C103 C104 C105 1(2) .
C102 C103 C104 C131 179.9(13) .
C103 C104 C105 C106 -0.9(19) .
C131 C104 C105 C106 -179.6(11) .
C104 C105 C106 N101 0(2) .
C102 N101 C106 C105 1(2) .
Zn1B N101 C106 C105 175.3(13) .
Zn1A N101 C106 C105 -171.9(11) .
C116 N111 C112 C113 1(3) .
Zn2B N111 C112 C113 -175.8(15) .
Zn2A N111 C112 C113 -177.7(17) .
N111 C112 C113 C114 -1(3) .
C112 C113 C114 C115 1(2) .
C112 C113 C114 C133 176.5(15) .
C113 C114 C115 C116 -0.2(15) .
C133 C114 C115 C116 -176.2(7) .
C112 N111 C116 C115 -0.3(17) .
Zn2B N111 C116 C115 176.3(7) .
Zn2A N111 C116 C115 177.8(7) .
C114 C115 C116 N111 0.1(13) .
C126 N121 C122 C123 -2.7(12) .
Zn3B N121 C122 C123 169.3(7) 8_556
Zn3A N121 C122 C123 168.9(6) 8_556
N121 C122 C123 C124 0.5(11) .
C122 C123 C124 C125 2.6(11) .
C122 C123 C124 C135 -179.5(7) .
C123 C124 C125 C126 -3.5(14) .
C135 C124 C125 C126 178.5(9) .
C122 N121 C126 C125 1.8(15) .
Zn3B N121 C126 C125 -171.6(10) 8_556
Zn3A N121 C126 C125 -170.2(9) 8_556
C124 C125 C126 N121 1.4(17) .
C105 C104 C131 N136 -11.5(13) .
C103 C104 C131 N136 169.9(11) .
C105 C104 C131 N132 169.8(9) .
C103 C104 C131 N132 -8.8(14) .
N136 C131 N132 C133 -0.7(11) .
C104 C131 N132 C133 177.9(7) .
C131 N132 C133 N134 0.6(10) .
C131 N132 C133 C114 -176.4(6) .
C115 C114 C133 N132 -163.6(7) .
C113 C114 C133 N132 20.6(13) .
C115 C114 C133 N134 19.3(11) .
C113 C114 C133 N134 -156.6(11) .
N132 C133 N134 C135 -1.0(10) .
C114 C133 N134 C135 175.9(6) .
C133 N134 C135 N136 1.6(10) .
C133 N134 C135 C124 -177.0(6) .
C123 C124 C135 N134 6.2(10) .
C125 C124 C135 N134 -175.9(8) .
C123 C124 C135 N136 -172.5(6) .
C125 C124 C135 N136 5.4(11) .
N132 C131 N136 C135 1.2(11) .
C104 C131 N136 C135 -177.4(7) .
N134 C135 N136 C131 -1.7(10) .
C124 C135 N136 C131 176.9(6) .
C146 N141 C142 C143 1(2) .
Zn2A N141 C142 C143 -178.5(12) .
Zn2B N141 C142 C143 -172.0(11) .
N141 C142 C143 C144 1(2) .
C142 C143 C144 C145 -2(2) .
C142 C143 C144 C171 177.9(12) .
C143 C144 C145 C146 3(2) .
C171 C144 C145 C146 -177.3(12) .
C142 N141 C146 C145 0(2) .
Zn2A N141 C146 C145 179.0(11) .
Zn2B N141 C146 C145 173.1(12) .
C144 C145 C146 N141 -2(2) .
C156 N151 C152 C153 -2(2) .
Zn3A N151 C152 C153 -175.2(11) .
Zn3B N151 C152 C153 178.7(12) .
N151 C152 C153 C154 3(2) .
C152 C153 C154 C155 -1.2(18) .
C152 C153 C154 C173 179.4(11) .
C153 C154 C155 C156 -0.7(17) .
C173 C154 C155 C156 178.7(9) .
C152 N151 C156 C155 -0.1(18) .
Zn3A N151 C156 C155 172.8(9) .
Zn3B N151 C156 C155 179.3(10) .
C154 C155 C156 N151 1.4(18) .
C166 N161 C162 C163 1(2) .
Zn1B N161 C162 C163 176.6(11) 3_445
Zn1A N161 C162 C163 179.1(11) 3_445
N161 C162 C163 C164 -1(2) .
C162 C163 C164 C165 1.8(19) .
C162 C163 C164 C175 179.5(11) .
C163 C164 C165 C166 -3(2) .
C175 C164 C165 C166 179.1(13) .
C162 N161 C166 C165 -3(2) .
Zn1B N161 C166 C165 -179.0(14) 3_445
Zn1A N161 C166 C165 179.5(13) 3_445
C164 C165 C166 N161 4(3) .
C143 C144 C171 N172 3.8(14) .
C145 C144 C171 N172 -176.1(10) .
C143 C144 C171 N176 -175.6(10) .
C145 C144 C171 N176 4.4(15) .
N176 C171 N172 C173 3.3(13) .
C144 C171 N172 C173 -176.1(8) .
C171 N172 C173 N174 -0.7(13) .
C171 N172 C173 C154 178.7(7) .
C153 C154 C173 N174 7.5(13) .
C155 C154 C173 N174 -171.9(9) .
C153 C154 C173 N172 -171.9(9) .
C155 C154 C173 N172 8.7(13) .
N172 C173 N174 C175 -2.9(13) .
C154 C173 N174 C175 177.8(8) .
C173 N174 C175 N176 4.5(14) .
C173 N174 C175 C164 -173.7(8) .
C165 C164 C175 N176 -3.7(16) .
C163 C164 C175 N176 178.7(10) .
C165 C164 C175 N174 174.6(11) .
C163 C164 C175 N174 -3.0(14) .
N174 C175 N176 C171 -2.2(14) .
C164 C175 N176 C171 175.9(8) .
N172 C171 N176 C175 -1.9(13) .
C144 C171 N176 C175 177.4(8) .
O206 C200 C201 C202 174(3) .
C205 C200 C201 C202 0.0 .
O206 C200 C201 O207 -4(3) .
C205 C200 C201 O207 -179(2) .
C200 C201 C202 C203 0.0 .
O207 C201 C202 C203 179(3) .
C201 C202 C203 C204 0.0 .
C201 C202 C203 C209 166(4) .
C202 C203 C204 C205 0.0 .
C209 C203 C204 C205 -167(3) .
C203 C204 C205 C200 0.0 .
O206 C200 C205 C204 -175(2) .
C201 C200 C205 C204 0.0 .
C202 C201 O207 C208 0(5) .
C200 C201 O207 C208 179(3) .
C202 C203 C209 O210 1(7) .
C204 C203 C209 O210 168(5) .
O406 C400 C401 C402 -170(4) .
C405 C400 C401 C402 0.0 .
O406 C400 C401 O407 -8(4) .
C405 C400 C401 O407 162(4) .
C400 C401 C402 C403 0.0 .
O407 C401 C402 C403 -159(5) .
C401 C402 C403 C404 0.0 .
C401 C402 C403 C409 -173(5) .
C402 C403 C404 C405 0.0 .
C409 C403 C404 C405 174(4) .
C403 C404 C405 C400 0.0 .
O406 C400 C405 C404 171(4) .
C401 C400 C405 C404 0.0 .
C400 C401 O407 C408 -156(5) .
C402 C401 O407 C408 5(7) .
C404 C403 C409 O410 -172(6) .
C402 C403 C409 O410 2(9) .
O306 C300 C301 C302 -176(6) .
C305 C300 C301 C302 0.0 .
O306 C300 C301 O307 19(6) .
C305 C300 C301 O307 -165(5) .
C300 C301 C302 C303 0.0 .
O307 C301 C302 C303 162(5) .
C301 C302 C303 C304 0.0 .
C301 C302 C303 C309 159(4) .
C302 C303 C304 C305 0.0 .
C309 C303 C304 C305 -161(3) .
C303 C304 C305 C300 0.0 .
O306 C300 C305 C304 177(5) .
C301 C300 C305 C304 0.0 .
C302 C301 O307 C308 13(9) .
C300 C301 O307 C308 177(6) .
C304 C303 C309 O310 -33(6) .
C302 C303 C309 O310 167(5) .
O506 C500 C501 C502 171(4) .
C505 C500 C501 C502 0.0 .
O506 C500 C501 O507 0(4) .
C505 C500 C501 O507 -171(3) .
C500 C501 C502 C503 0.0 .
O507 C501 C502 C503 170(4) .
C501 C502 C503 C504 0.0 .
C501 C502 C503 C509 -178(5) .
C502 C503 C504 C505 0.0 .
C509 C503 C504 C505 178(4) .
C503 C504 C505 C500 0.0 .
O506 C500 C505 C504 -172(4) .
C501 C500 C505 C504 0.0 .
C502 C501 O507 C508 -7(7) .
C500 C501 O507 C508 163(5) .
C502 C503 C509 O510 31(11) .
C504 C503 C509 O510 -147(7) .
C95A C90A C91A C92A -68(8) .
C90A C91A C92A C93A 15(15) .
C91A C92A C93A C94A 48(13) .
C92A C93A C94A C95A -61(9) .
C93A C94A C95A C90A 8(15) .
C91A C90A C95A C94A 54(12) .
C95B C90B C91B C92B -12(15) .
C90B C91B C92B C93B 70(8) .
C91B C92B C93B C94B -56(12) .
C92B C93B C94B C95B -10(15) .
C91B C90B C95B C94B -56(12) .
C93B C94B C95B C90B 69(9) .
C95C C90C C91C C92C -6(12) .
C90C C91C C92C C93C -53(9) .
C91C C92C C93C C94C 57(9) .
C92C C93C C94C C95C -1(12) .
C91C C90C C95C C94C 62(8) .
C93C C94C C95C C90C -58(9) .
