#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:03:00 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/25/1542556.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1542556
loop_
_publ_author_name
'Inokuma, Yasuhide'
'Ukegawa, Tomoya'
'Hoshino, Manabu'
'Fujita, Makoto'
_publ_section_title
;
 Structure determination of microbial metabolites by the crystalline
 sponge method
;
_journal_issue                   6
_journal_name_full               'Chem. Sci.'
_journal_page_first              3910
_journal_paper_doi               10.1039/C6SC00594B
_journal_volume                  7
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C132.77 H131.15 I12 N24 O15.14 Zn6'
_chemical_formula_weight         4220.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-04 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.184(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.3783(8)
_cell_length_b                   14.6755(2)
_cell_length_c                   31.2278(6)
_cell_measurement_reflns_used    27796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.0140
_cell_measurement_theta_min      4.1720
_cell_volume                     16232.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2332
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_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  0.0294
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            69980
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.516
_diffrn_reflns_theta_min         3.451
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.392
_exptl_absorpt_correction_T_max  0.499
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       block
_exptl_crystal_F_000             8132
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.809
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details
;
 Flack x determined using 11890 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2143
_refine_ls_number_reflns         31961
_refine_ls_number_restraints     847
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0511
_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)+(0.0759P)²+86.9069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1396
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                29238
_reflns_number_total             31961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc00594b2.cif
_cod_data_source_block           exp_420_b
_cod_depositor_comments
'Adding full bibliography for 1542555--1542557.cif.'
_cod_database_code               1542556
_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   0.128
_shelx_estimated_absorpt_t_max   0.389
_oxdiff_exptl_absorpt_empirical_full_min 0.717
_oxdiff_exptl_absorpt_empirical_full_max 1.492
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.07217(5) 0.38512(10) -0.14519(5) 0.0379(3) Uani 1 1 d . . . . .
Zn2 Zn 0.38130(4) 0.39852(10) 0.17470(5) 0.0355(3) Uani 1 1 d . . . . .
Zn3 Zn 0.57414(5) 1.12331(11) 0.35084(5) 0.0457(4) Uani 1 1 d . . . . .
Zn4 Zn 0.67276(5) 0.65024(10) 0.03020(5) 0.0414(4) Uani 1 1 d . . . . .
Zn5 Zn 0.67667(5) 0.35093(11) 0.53488(6) 0.0427(4) Uani 1 1 d . . . . .
Zn6 Zn 0.38091(4) 0.60332(10) 0.67270(5) 0.0374(3) Uani 1 1 d . . . . .
I11 I 0.01331(3) 0.36555(7) -0.11576(3) 0.0587(2) Uani 1 1 d . . . . .
I12 I 0.10494(3) 0.26354(6) -0.17933(3) 0.0487(2) Uani 1 1 d . . . . .
I21 I 0.35803(3) 0.39461(7) 0.24522(3) 0.0505(2) Uani 1 1 d . . . . .
I22 I 0.39749(4) 0.25692(7) 0.13697(3) 0.0709(3) Uani 1 1 d . . . . .
I61 I 0.36295(3) 0.61105(7) 0.74596(3) 0.0547(2) Uani 1 1 d . . . . .
I62 I 0.39912(3) 0.73991(7) 0.63175(4) 0.0664(3) Uani 1 1 d . . . . .
N101 N 0.1120(3) 0.4469(6) -0.0959(3) 0.040(2) Uani 1 1 d . . . . .
C102 C 0.1440(3) 0.4082(7) -0.0748(3) 0.035(2) Uani 1 1 d . . . . .
H102 H 0.1490 0.3473 -0.0820 0.042 Uiso 1 1 calc R U . . .
C103 C 0.1699(3) 0.4522(7) -0.0432(3) 0.032(2) Uani 1 1 d . . . . .
H103 H 0.1921 0.4215 -0.0283 0.038 Uiso 1 1 calc R U . . .
C104 C 0.1636(3) 0.5420(7) -0.0327(4) 0.036(2) Uani 1 1 d . . . . .
C105 C 0.1291(4) 0.5810(10) -0.0524(6) 0.068(5) Uani 1 1 d . . . . .
H105 H 0.1222 0.6393 -0.0436 0.082 Uiso 1 1 calc R U . . .
C106 C 0.1052(5) 0.5326(9) -0.0851(6) 0.075(6) Uani 1 1 d . . . . .
H106 H 0.0828 0.5615 -0.1007 0.090 Uiso 1 1 calc R U . . .
N111 N 0.3406(3) 0.4687(6) 0.1295(3) 0.0315(19) Uani 1 1 d . . . . .
C112 C 0.3343(3) 0.5545(7) 0.1368(4) 0.036(2) Uani 1 1 d . . . . .
H112 H 0.3509 0.5845 0.1604 0.043 Uiso 1 1 calc R U . . .
C113 C 0.3046(3) 0.6032(7) 0.1119(4) 0.036(2) Uani 1 1 d . . . . .
H113 H 0.3011 0.6656 0.1181 0.043 Uiso 1 1 calc R U . . .
C114 C 0.2801(3) 0.5595(6) 0.0777(3) 0.029(2) Uani 1 1 d . . . . .
C115 C 0.2876(3) 0.4697(7) 0.0691(4) 0.036(2) Uani 1 1 d . . . . .
H115 H 0.2721 0.4384 0.0449 0.044 Uiso 1 1 calc R U . . .
C116 C 0.3176(4) 0.4265(7) 0.0959(4) 0.041(3) Uani 1 1 d . . . . .
H116 H 0.3223 0.3643 0.0904 0.050 Uiso 1 1 calc R U . . .
N121 N 0.1867(3) 1.0123(6) 0.0379(3) 0.040(2) Uani 1 1 d . . . . .
C122 C 0.2211(3) 0.9802(7) 0.0565(4) 0.034(2) Uani 1 1 d . . . . .
H122 H 0.2402 1.0218 0.0702 0.041 Uiso 1 1 calc R U . . .
C123 C 0.2298(3) 0.8887(7) 0.0564(3) 0.031(2) Uani 1 1 d . . . . .
H123 H 0.2547 0.8679 0.0691 0.037 Uiso 1 1 calc R U . . .
C124 C 0.2019(3) 0.8278(7) 0.0376(4) 0.035(2) Uani 1 1 d . . . . .
C125 C 0.1663(4) 0.8606(9) 0.0181(6) 0.056(4) Uani 1 1 d . . . . .
H125 H 0.1470 0.8205 0.0034 0.068 Uiso 1 1 calc R U . . .
C126 C 0.1595(4) 0.9521(9) 0.0204(6) 0.063(4) Uani 1 1 d . . . . .
H126 H 0.1346 0.9739 0.0092 0.075 Uiso 1 1 calc R U . . .
C131 C 0.1919(3) 0.5954(7) -0.0002(3) 0.031(2) Uani 1 1 d . . . . .
N132 N 0.2233(3) 0.5541(5) 0.0212(3) 0.0300(18) Uani 1 1 d . . . . .
C133 C 0.2464(3) 0.6059(7) 0.0512(3) 0.030(2) Uani 1 1 d . . . . .
N134 N 0.2406(3) 0.6933(6) 0.0583(3) 0.034(2) Uani 1 1 d . . . . .
C135 C 0.2094(3) 0.7290(6) 0.0338(3) 0.028(2) Uani 1 1 d . . . . .
N136 N 0.1834(3) 0.6834(6) 0.0052(3) 0.034(2) Uani 1 1 d . . . . .
N141 N 0.4258(3) 0.4892(7) 0.1817(3) 0.041(2) Uani 1 1 d . . . . .
C142 C 0.4411(3) 0.5299(8) 0.2190(4) 0.039(3) Uani 1 1 d . . . . .
H142 H 0.4311 0.5190 0.2441 0.047 Uiso 1 1 calc R U . . .
C143 C 0.4713(3) 0.5877(8) 0.2227(4) 0.039(2) Uani 1 1 d . . . . .
H143 H 0.4819 0.6164 0.2500 0.047 Uiso 1 1 calc R U . . .
C144 C 0.4860(3) 0.6039(8) 0.1874(4) 0.038(2) Uani 1 1 d . . . . .
C145 C 0.4695(4) 0.5650(11) 0.1468(5) 0.056(4) Uani 1 1 d . . . . .
H145 H 0.4788 0.5761 0.1212 0.067 Uiso 1 1 calc R U . . .
C146 C 0.4391(5) 0.5098(13) 0.1464(5) 0.068(5) Uani 1 1 d . . . . .
H146 H 0.4264 0.4843 0.1191 0.081 Uiso 1 1 calc R U . . .
N151 N 0.5648(3) 1.0166(7) 0.3059(3) 0.039(2) Uani 1 1 d . . . . .
C152 C 0.5341(4) 0.9647(9) 0.2985(4) 0.041(3) Uani 1 1 d . . . . .
H152 H 0.5144 0.9799 0.3127 0.050 Uiso 1 1 calc R U . . .
C153 C 0.5295(3) 0.8897(8) 0.2712(4) 0.039(2) Uani 1 1 d . . . . .
H153 H 0.5073 0.8534 0.2672 0.047 Uiso 1 1 calc R U . . .
C154 C 0.5573(3) 0.8686(7) 0.2500(4) 0.033(2) Uani 1 1 d . . . . .
C155 C 0.5904(4) 0.9207(10) 0.2579(5) 0.052(3) Uani 1 1 d . . . . .
H155 H 0.6107 0.9064 0.2446 0.063 Uiso 1 1 calc R U . . .
C156 C 0.5919(4) 0.9938(10) 0.2860(5) 0.054(3) Uani 1 1 d . . . . .
H156 H 0.6140 1.0305 0.2914 0.065 Uiso 1 1 calc R U . . .
N161 N 0.6403(3) 0.6701(7) 0.0759(3) 0.044(2) Uani 1 1 d . . . . .
C162 C 0.6537(4) 0.7097(10) 0.1137(4) 0.049(3) Uani 1 1 d . . . . .
H162 H 0.6794 0.7282 0.1210 0.059 Uiso 1 1 calc R U . . .
C163 C 0.6312(4) 0.7253(9) 0.1436(4) 0.048(3) Uani 1 1 d . . . . .
H163 H 0.6417 0.7539 0.1709 0.058 Uiso 1 1 calc R U . . .
C164 C 0.5943(3) 0.6998(8) 0.1336(4) 0.037(2) Uani 1 1 d . . . . .
C165 C 0.5800(5) 0.6606(15) 0.0931(6) 0.076(5) Uani 1 1 d . . . . .
H165 H 0.5544 0.6422 0.0845 0.092 Uiso 1 1 calc R U . . .
C166 C 0.6041(5) 0.6489(16) 0.0654(6) 0.083(6) Uani 1 1 d . . . . .
H166 H 0.5940 0.6240 0.0371 0.099 Uiso 1 1 calc R U . . .
C171 C 0.5195(3) 0.6665(7) 0.1900(4) 0.036(2) Uani 1 1 d . . . . .
N172 N 0.5247(3) 0.7310(6) 0.2207(3) 0.0335(19) Uani 1 1 d . . . . .
C173 C 0.5527(3) 0.7887(7) 0.2194(4) 0.033(2) Uani 1 1 d . . . . .
N174 N 0.5758(3) 0.7833(7) 0.1926(3) 0.0352(19) Uani 1 1 d . . . . .
C175 C 0.5697(3) 0.7129(8) 0.1642(4) 0.038(2) Uani 1 1 d . . . . .
N176 N 0.5405(2) 0.6546(7) 0.1604(3) 0.037(2) Uani 1 1 d . . . . .
N201 N 0.6149(3) 1.0580(6) 0.3982(4) 0.050(3) Uani 1 1 d . . . . .
C202 C 0.6033(5) 0.9812(10) 0.4152(7) 0.086(7) Uani 1 1 d . . . . .
H202 H 0.5775 0.9634 0.4079 0.103 Uiso 1 1 calc R U . . .
C203 C 0.6300(6) 0.9294(9) 0.4436(7) 0.105(10) Uani 1 1 d . . . . .
H203 H 0.6235 0.8696 0.4511 0.126 Uiso 1 1 calc R U . . .
C204 C 0.6650(4) 0.9613(8) 0.4611(4) 0.042(3) Uani 1 1 d . . . . .
C205 C 0.6754(4) 1.0432(9) 0.4458(4) 0.046(3) Uani 1 1 d . . . . .
H205 H 0.7000 1.0672 0.4569 0.055 Uiso 1 1 calc R U . . .
C206 C 0.6492(4) 1.0901(9) 0.4138(4) 0.044(3) Uani 1 1 d . . . . .
H206 H 0.6562 1.1466 0.4031 0.053 Uiso 1 1 calc R U . . .
N211 N 0.6868(3) 0.4903(6) 0.5359(3) 0.036(2) Uani 1 1 d . . . . .
C212 C 0.6627(4) 0.5469(8) 0.5095(4) 0.042(3) Uani 1 1 d . . . . .
H212 H 0.6404 0.5219 0.4915 0.050 Uiso 1 1 calc R U . . .
C213 C 0.6687(3) 0.6381(8) 0.5074(4) 0.040(2) Uani 1 1 d . . . . .
H213 H 0.6506 0.6755 0.4885 0.048 Uiso 1 1 calc R U . . .
C214 C 0.7011(3) 0.6759(6) 0.5328(3) 0.030(2) Uani 1 1 d . . . . .
C215 C 0.7266(3) 0.6189(7) 0.5602(4) 0.034(2) Uani 1 1 d . . . . .
H215 H 0.7493 0.6426 0.5781 0.040 Uiso 1 1 calc R U . . .
C216 C 0.7183(3) 0.5277(7) 0.5609(4) 0.033(2) Uani 1 1 d . . . . .
H216 H 0.7357 0.4890 0.5800 0.040 Uiso 1 1 calc R U . . .
N221 N 0.8386(3) 1.0358(6) 0.6301(3) 0.0339(19) Uani 1 1 d . . . . .
C222 C 0.8148(3) 1.0797(7) 0.5962(4) 0.037(2) Uani 1 1 d . . . . .
H222 H 0.8190 1.1423 0.5913 0.044 Uiso 1 1 calc R U . . .
C223 C 0.7851(3) 1.0368(7) 0.5693(4) 0.036(2) Uani 1 1 d . . . . .
H223 H 0.7688 1.0699 0.5465 0.044 Uiso 1 1 calc R U . . .
C224 C 0.7785(3) 0.9441(7) 0.5751(3) 0.028(2) Uani 1 1 d . . . . .
C225 C 0.8031(3) 0.8987(8) 0.6086(4) 0.042(3) Uani 1 1 d . . . . .
H225 H 0.8001 0.8353 0.6131 0.050 Uiso 1 1 calc R U . . .
C226 C 0.8324(3) 0.9471(7) 0.6356(4) 0.042(3) Uani 1 1 d . . . . .
H226 H 0.8487 0.9157 0.6591 0.050 Uiso 1 1 calc R U . . .
C231 C 0.6918(3) 0.9080(7) 0.4947(3) 0.034(2) Uani 1 1 d . . . . .
N232 N 0.6829(3) 0.8222(6) 0.5004(3) 0.0318(19) Uani 1 1 d . . . . .
C233 C 0.7088(3) 0.7742(7) 0.5291(3) 0.032(2) Uani 1 1 d . . . . .
N234 N 0.7402(2) 0.8098(6) 0.5542(3) 0.0288(17) Uani 1 1 d . . . . .
C235 C 0.7462(3) 0.8998(7) 0.5470(3) 0.028(2) Uani 1 1 d . . . . .
N236 N 0.7231(3) 0.9499(6) 0.5163(3) 0.0312(19) Uani 1 1 d . . . . .
N241 N 0.6440(3) 0.3302(6) 0.5801(3) 0.038(2) Uani 1 1 d . . . . .
C242 C 0.6532(3) 0.2768(8) 0.6157(4) 0.038(2) Uani 1 1 d . . . . .
H242 H 0.6774 0.2492 0.6219 0.046 Uiso 1 1 calc R U . . .
C243 C 0.6303(3) 0.2593(7) 0.6436(3) 0.033(2) Uani 1 1 d . . . . .
H243 H 0.6381 0.2192 0.6679 0.039 Uiso 1 1 calc R U . . .
C244 C 0.5949(3) 0.3018(7) 0.6356(3) 0.033(2) Uani 1 1 d . . . . .
C245 C 0.5852(4) 0.3592(9) 0.5985(4) 0.046(3) Uani 1 1 d . . . . .
H245 H 0.5618 0.3908 0.5923 0.055 Uiso 1 1 calc R U . . .
C246 C 0.6098(4) 0.3690(10) 0.5715(4) 0.050(3) Uani 1 1 d . . . . .
H246 H 0.6023 0.4048 0.5456 0.060 Uiso 1 1 calc R U . . .
N251 N 0.4255(3) 0.5151(7) 0.6790(4) 0.040(2) Uani 1 1 d . . . . .
C252 C 0.4415(4) 0.4768(9) 0.7176(4) 0.041(3) Uani 1 1 d . . . . .
H252 H 0.4316 0.4898 0.7426 0.049 Uiso 1 1 calc R U . . .
C253 C 0.4723(3) 0.4186(8) 0.7222(4) 0.040(3) Uani 1 1 d . . . . .
H253 H 0.4829 0.3912 0.7498 0.048 Uiso 1 1 calc R U . . .
C254 C 0.4876(3) 0.4006(8) 0.6861(4) 0.033(2) Uani 1 1 d . . . . .
C255 C 0.4695(4) 0.4360(11) 0.6467(5) 0.055(4) Uani 1 1 d . . . . .
H255 H 0.4781 0.4202 0.6211 0.066 Uiso 1 1 calc R U . . .
C256 C 0.4391(4) 0.4945(11) 0.6428(5) 0.056(4) Uani 1 1 d . . . . .
H256 H 0.4277 0.5204 0.6151 0.068 Uiso 1 1 calc R U . . .
N261 N 0.5633(3) -0.0072(7) 0.8095(3) 0.039(2) Uani 1 1 d . . . . .
C262 C 0.5899(4) 0.0097(9) 0.7878(4) 0.046(3) Uani 1 1 d . . . . .
H262 H 0.6114 -0.0289 0.7924 0.056 Uiso 1 1 calc R U . . .
C263 C 0.5873(4) 0.0818(8) 0.7584(4) 0.042(3) Uani 1 1 d . . . . .
H263 H 0.6066 0.0920 0.7430 0.050 Uiso 1 1 calc R U . . .
C264 C 0.5561(3) 0.1387(7) 0.7520(3) 0.034(2) Uani 1 1 d . . . . .
C265 C 0.5283(4) 0.1196(8) 0.7746(4) 0.040(2) Uani 1 1 d . . . . .
H265 H 0.5062 0.1562 0.7703 0.048 Uiso 1 1 calc R U . . .
C266 C 0.5331(3) 0.0462(8) 0.8034(4) 0.038(2) Uani 1 1 d . . . . .
H266 H 0.5142 0.0339 0.8192 0.046 Uiso 1 1 calc R U . . .
C271 C 0.5691(3) 0.2886(7) 0.6647(3) 0.032(2) Uani 1 1 d . . . . .
N272 N 0.5408(3) 0.3483(6) 0.6608(3) 0.0338(19) Uani 1 1 d . . . . .
C273 C 0.5194(3) 0.3374(7) 0.6896(3) 0.030(2) Uani 1 1 d . . . . .
N274 N 0.5244(2) 0.2753(6) 0.7216(3) 0.0311(18) Uani 1 1 d . . . . .
C275 C 0.5524(3) 0.2160(7) 0.7207(3) 0.030(2) Uani 1 1 d . . . . .
N276 N 0.5760(2) 0.2196(6) 0.6934(3) 0.0330(19) Uani 1 1 d . . . . .
C301 C 0.7292(5) 1.0595(11) 0.2954(5) 0.064(4) Uani 1 1 d D . . . .
H301 H 0.7302 1.0239 0.2684 0.077 Uiso 1 1 calc R U . . .
C302 C 0.7072(5) 1.1493(13) 0.2814(5) 0.069(4) Uani 1 1 d D . . . .
H302 H 0.7161 1.1767 0.2562 0.083 Uiso 1 1 calc R U . . .
C303 C 0.7124(4) 1.2170(11) 0.3178(5) 0.060(4) Uani 1 1 d D . . . .
H30A H 0.7035 1.1905 0.3427 0.072 Uiso 1 1 calc R U . . .
H30B H 0.6970 1.2717 0.3075 0.072 Uiso 1 1 calc R U . . .
C304 C 0.7533(4) 1.2445(10) 0.3332(4) 0.056(3) Uani 1 1 d D . . . .
H30C H 0.7601 1.2866 0.3115 0.067 Uiso 1 1 calc R U . . .
H30D H 0.7567 1.2773 0.3615 0.067 Uiso 1 1 calc R U . . .
C305 C 0.7794(4) 1.1632(10) 0.3391(4) 0.049(3) Uani 1 1 d D . . . .
C306 C 0.7702(4) 1.0798(10) 0.3210(4) 0.050(3) Uani 1 1 d D . . . .
C307 C 0.7956(5) 1.0110(11) 0.3249(6) 0.066(4) Uani 1 1 d D . . . .
H307 H 0.7881 0.9539 0.3114 0.079 Uiso 1 1 calc R U . . .
C308 C 0.8328(5) 1.0232(12) 0.3487(6) 0.068(4) Uani 1 1 d D . . . .
H308 H 0.8505 0.9748 0.3514 0.081 Uiso 1 1 calc R U . . .
C309 C 0.8436(5) 1.1070(12) 0.3684(5) 0.064(4) Uani 1 1 d D . . . .
H309 H 0.8688 1.1160 0.3847 0.077 Uiso 1 1 calc R U . . .
C310 C 0.8175(4) 1.1779(10) 0.3640(5) 0.055(3) Uani 1 1 d D . . . .
C311 C 0.7103(4) 1.0025(10) 0.3241(5) 0.055(3) Uani 1 1 d . . . . .
O312 O 0.7068(3) 1.0218(8) 0.3605(3) 0.064(3) Uani 1 1 d . . . . .
O313 O 0.6974(3) 0.9225(8) 0.3042(4) 0.069(3) Uani 1 1 d . . . . .
C314 C 0.6784(5) 0.8660(12) 0.3292(7) 0.081(5) Uani 1 1 d . . . . .
H31A H 0.6700 0.8100 0.3128 0.121 Uiso 1 1 calc R U . . .
H31B H 0.6957 0.8505 0.3572 0.121 Uiso 1 1 calc R U . . .
H31C H 0.6565 0.8985 0.3349 0.121 Uiso 1 1 calc R U . . .
O315 O 0.6680(4) 1.1207(10) 0.2661(4) 0.087(4) Uani 1 1 d . . . . .
H315 H 0.6549 1.1653 0.2547 0.130 Uiso 1 1 calc R U . . .
O316 O 0.8243(3) 1.2630(8) 0.3812(3) 0.065(3) Uani 1 1 d . . . . .
C317 C 0.8614(5) 1.2821(14) 0.4079(6) 0.075(5) Uani 1 1 d . . . . .
H31D H 0.8624 1.3454 0.4182 0.113 Uiso 1 1 calc R U . . .
H31E H 0.8668 1.2410 0.4333 0.113 Uiso 1 1 calc R U . . .
H31F H 0.8803 1.2730 0.3904 0.113 Uiso 1 1 calc R U . . .
C401 C 0.6921(5) -0.0066(10) 0.6683(6) 0.063(4) Uani 1 1 d . . . . .
H401 H 0.6982 -0.0718 0.6638 0.075 Uiso 1 1 calc R U . . .
C402 C 0.6698(5) -0.0044(12) 0.7062(6) 0.072(4) Uani 1 1 d . . . . .
H402 H 0.6850 -0.0361 0.7327 0.087 Uiso 1 1 calc R U . . .
C403 C 0.6319(6) -0.0577(13) 0.6890(8) 0.088(6) Uani 1 1 d . . . . .
H40A H 0.6374 -0.1185 0.6782 0.106 Uiso 1 1 calc R U . . .
H40B H 0.6190 -0.0666 0.7134 0.106 Uiso 1 1 calc R U . . .
C404 C 0.6071(5) -0.0063(15) 0.6530(6) 0.081(5) Uani 1 1 d . . . . .
H40C H 0.5971 0.0477 0.6655 0.097 Uiso 1 1 calc R U . . .
H40D H 0.5854 -0.0452 0.6391 0.097 Uiso 1 1 calc R U . . .
C405 C 0.6277(4) 0.0251(13) 0.6176(6) 0.067(4) Uani 1 1 d . . . . .
C406 C 0.6674(4) 0.0269(9) 0.6259(5) 0.053(3) Uani 1 1 d . . . . .
C407 C 0.6844(5) 0.0577(10) 0.5922(5) 0.066(4) Uani 1 1 d . . . . .
H407 H 0.7112 0.0570 0.5970 0.079 Uiso 1 1 calc R U . . .
C408 C 0.6633(6) 0.0886(11) 0.5526(5) 0.071(4) Uani 1 1 d . . . . .
H408 H 0.6754 0.1092 0.5304 0.085 Uiso 1 1 calc R U . . .
C409 C 0.6237(5) 0.0895(12) 0.5453(6) 0.071(5) Uani 1 1 d . . . . .
H409 H 0.6086 0.1118 0.5184 0.085 Uiso 1 1 calc R U . . .
C410 C 0.6070(5) 0.0560(18) 0.5790(6) 0.095(7) Uani 1 1 d . U . . .
C411 C 0.7286(5) 0.0441(12) 0.6799(6) 0.073(5) Uani 1 1 d . . . . .
O412 O 0.7583(4) 0.0104(14) 0.6833(8) 0.128(7) Uani 1 1 d . . . . .
O413 O 0.7249(3) 0.1317(10) 0.6869(5) 0.088(4) Uani 1 1 d . . . . .
O415 O 0.6611(3) 0.0839(8) 0.7180(4) 0.070(3) Uani 1 1 d . . . . .
H415 H 0.6793 0.1188 0.7175 0.105 Uiso 1 1 calc R U . . .
C414 C 0.7588(6) 0.1874(17) 0.6975(7) 0.092(6) Uani 1 1 d . . . . .
H41A H 0.7518 0.2507 0.7018 0.138 Uiso 1 1 calc R U . . .
H41B H 0.7755 0.1647 0.7245 0.138 Uiso 1 1 calc R U . . .
H41C H 0.7718 0.1843 0.6733 0.138 Uiso 1 1 calc R U . . .
O416 O 0.5689(4) 0.058(2) 0.5743(5) 0.163(10) Uani 1 1 d . U . . .
C417 C 0.5462(8) 0.083(5) 0.5363(9) 0.29(3) Uani 1 1 d . U . . .
H41D H 0.5199 0.0805 0.5391 0.436 Uiso 1 1 calc R U . . .
H41E H 0.5523 0.1449 0.5288 0.436 Uiso 1 1 calc R U . . .
H41F H 0.5495 0.0408 0.5131 0.436 Uiso 1 1 calc R U . . .
C501 C 0.7428(5) -0.1631(10) 0.8283(5) 0.065(4) Uani 1 1 d . U . . .
H501 H 0.7389 -0.1944 0.8554 0.078 Uiso 1 1 calc R U . . .
C502 C 0.7857(6) -0.1715(13) 0.8283(8) 0.085(6) Uani 1 1 d . U . . .
H502 H 0.8014 -0.1546 0.8578 0.102 Uiso 1 1 calc R U . . .
C503 C 0.7945(6) -0.1116(15) 0.7949(9) 0.096(6) Uani 1 1 d . U . . .
H50A H 0.7766 -0.1231 0.7664 0.115 Uiso 1 1 calc R U . . .
H50B H 0.8203 -0.1245 0.7912 0.115 Uiso 1 1 calc R U . . .
C504 C 0.7916(6) -0.0051(16) 0.8088(8) 0.092(6) Uani 1 1 d . U . . .
H50C H 0.8127 0.0097 0.8340 0.110 Uiso 1 1 calc R U . . .
H50D H 0.7937 0.0348 0.7839 0.110 Uiso 1 1 calc R U . . .
C505 C 0.7529(4) 0.0127(11) 0.8217(5) 0.057(3) Uani 1 1 d . U . . .
C506 C 0.7312(4) -0.0603(9) 0.8311(4) 0.050(3) Uani 1 1 d . U . . .
C507 C 0.6975(4) -0.0428(11) 0.8428(5) 0.061(4) Uani 1 1 d . . . . .
H507 H 0.6827 -0.0919 0.8494 0.073 Uiso 1 1 calc R U . . .
C508 C 0.6855(4) 0.0433(11) 0.8448(6) 0.063(4) Uani 1 1 d . . . . .
H508 H 0.6627 0.0544 0.8538 0.075 Uiso 1 1 calc R U . . .
C509 C 0.7060(5) 0.1172(12) 0.8339(6) 0.073(5) Uani 1 1 d . . . . .
H509 H 0.6967 0.1776 0.8344 0.087 Uiso 1 1 calc R U . . .
C510 C 0.7392(4) 0.1010(10) 0.8228(5) 0.060(4) Uani 1 1 d . . . . .
C511 C 0.7183(4) -0.2096(8) 0.7895(5) 0.053(3) Uani 1 1 d . . . . .
O512 O 0.7105(5) -0.1796(8) 0.7525(4) 0.090(4) Uani 1 1 d . . . . .
O513 O 0.7059(5) -0.2877(8) 0.7994(4) 0.089(4) Uani 1 1 d . . . . .
C514 C 0.6817(8) -0.3361(15) 0.7631(7) 0.119(10) Uani 1 1 d . . . . .
H51A H 0.6737 -0.3940 0.7737 0.179 Uiso 1 1 calc R U . . .
H51B H 0.6594 -0.2989 0.7507 0.179 Uiso 1 1 calc R U . . .
H51C H 0.6957 -0.3480 0.7402 0.179 Uiso 1 1 calc R U . . .
O515 O 0.7908(6) -0.2666(11) 0.8198(5) 0.119(6) Uani 1 1 d . . . . .
H515 H 0.7861 -0.2981 0.8404 0.178 Uiso 1 1 calc R U . . .
O516 O 0.7627(4) 0.1656(8) 0.8120(5) 0.088(4) Uani 1 1 d . . . . .
C517 C 0.7498(7) 0.2554(13) 0.8100(8) 0.098(7) Uani 1 1 d . . . . .
H51D H 0.7686 0.2958 0.8021 0.147 Uiso 1 1 calc R U . . .
H51E H 0.7260 0.2602 0.7878 0.147 Uiso 1 1 calc R U . . .
H51F H 0.7456 0.2733 0.8388 0.147 Uiso 1 1 calc R U . . .
I31A I 0.51459(15) 1.1379(2) 0.38278(8) 0.0570(7) Uani 0.801(15) 1 d . . P A 1
I32A I 0.60222(5) 1.24813(11) 0.31525(7) 0.0532(8) Uani 0.801(15) 1 d . . P A 1
I41A I 0.7309(2) 0.7441(2) 0.04990(15) 0.0441(8) Uani 0.82(3) 1 d . . P B 1
I42A I 0.62499(11) 0.65997(19) -0.04454(8) 0.0557(8) Uani 0.82(3) 1 d . . P B 1
I51A I 0.7421(2) 0.2770(5) 0.56101(15) 0.0416(14) Uani 0.54(5) 1 d . . P C 1
I52A I 0.63035(19) 0.3172(4) 0.46136(17) 0.0518(17) Uani 0.54(5) 1 d . . P C 1
I31B I 0.5279(4) 1.1462(7) 0.3835(4) 0.053(2) Uani 0.199(15) 1 d . . P A 2
I32B I 0.6120(12) 1.2485(11) 0.3056(9) 0.181(9) Uani 0.199(15) 1 d . . P A 2
I41B I 0.7423(6) 0.7418(13) 0.0579(9) 0.044(3) Uani 0.18(3) 1 d . . P B 2
I42B I 0.6333(12) 0.6670(17) -0.0426(7) 0.102(7) Uani 0.18(3) 1 d . . P B 2
I51B I 0.7374(4) 0.2691(8) 0.5610(3) 0.070(3) Uani 0.46(5) 1 d . . P C 2
I52B I 0.6334(3) 0.3196(5) 0.4598(3) 0.089(4) Uani 0.46(5) 1 d . . P C 2
C701 C 0.1460(11) 0.484(3) 0.1408(13) 0.063(10) Uani 0.285(6) 1 d D U P D -1
H701 H 0.1495 0.4251 0.1575 0.076 Uiso 0.285(6) 1 calc R U P D -1
C702 C 0.1295(12) 0.556(4) 0.1687(16) 0.092(15) Uani 0.285(6) 1 d D U P D -1
H702 H 0.1409 0.5446 0.2005 0.111 Uiso 0.285(6) 1 calc R U P D -1
C703 C 0.0876(11) 0.535(4) 0.1603(14) 0.072(13) Uani 0.285(6) 1 d D U P D -1
H70A H 0.0842 0.4707 0.1679 0.087 Uiso 0.285(6) 1 calc R U P D -1
H70B H 0.0760 0.5738 0.1796 0.087 Uiso 0.285(6) 1 calc R U P D -1
C704 C 0.0681(12) 0.551(4) 0.1136(13) 0.066(13) Uani 0.285(6) 1 d D U P D -1
H70C H 0.0680 0.6174 0.1071 0.079 Uiso 0.285(6) 1 calc R U P D -1
H70D H 0.0415 0.5307 0.1086 0.079 Uiso 0.285(6) 1 calc R U P D -1
C705 C 0.0881(8) 0.4999(18) 0.0835(7) 0.054(8) Uani 0.285(6) 1 d DG U P D -1
C706 C 0.1245(8) 0.4656(18) 0.0971(6) 0.053(8) Uani 0.285(6) 1 d DG U P D -1
C707 C 0.1393(8) 0.4097(19) 0.0692(9) 0.065(10) Uani 0.285(6) 1 d DG U P D -1
H707 H 0.1642 0.3862 0.0785 0.078 Uiso 0.285(6) 1 calc R U P D -1
C708 C 0.1176(11) 0.3881(18) 0.0278(8) 0.075(11) Uani 0.285(6) 1 d DG U P D -1
H708 H 0.1277 0.3498 0.0087 0.091 Uiso 0.285(6) 1 calc R U P D -1
C709 C 0.0812(11) 0.422(2) 0.0142(6) 0.078(13) Uani 0.285(6) 1 d DG U P D -1
H709 H 0.0664 0.4076 -0.0141 0.093 Uiso 0.285(6) 1 calc R U P D -1
C710 C 0.0664(8) 0.478(2) 0.0421(8) 0.073(10) Uani 0.285(6) 1 d DG U P D -1
C711 C 0.1854(13) 0.518(3) 0.1369(18) 0.055(9) Uani 0.285(6) 1 d D U P D -1
O712 O 0.1957(12) 0.555(3) 0.1159(17) 0.075(12) Uani 0.285(6) 1 d D U P D -1
O713 O 0.2069(11) 0.481(2) 0.1735(14) 0.051(7) Uani 0.285(6) 1 d D U P D -1
C714 C 0.2490(15) 0.499(4) 0.185(2) 0.054(12) Uani 0.285(6) 1 d D U P D -1
H71A H 0.2607 0.4678 0.2120 0.082 Uiso 0.285(6) 1 calc R U P D -1
H71B H 0.2600 0.4765 0.1607 0.082 Uiso 0.285(6) 1 calc R U P D -1
H71C H 0.2536 0.5648 0.1882 0.082 Uiso 0.285(6) 1 calc R U P D -1
O715 O 0.1386(17) 0.640(4) 0.159(3) 0.14(3) Uani 0.285(6) 1 d D U P D -1
H715 H 0.1518 0.6381 0.1405 0.213 Uiso 0.285(6) 1 calc R U P D -1
O716 O 0.0307(13) 0.523(3) 0.0300(15) 0.107(16) Uani 0.285(6) 1 d D U P D -1
C717 C -0.0081(17) 0.496(8) 0.016(4) 0.15(4) Uani 0.285(6) 1 d D U P D -1
H71D H -0.0241 0.5507 0.0107 0.225 Uiso 0.285(6) 1 calc R U P D -1
H71E H -0.0115 0.4616 -0.0118 0.225 Uiso 0.285(6) 1 calc R U P D -1
H71F H -0.0151 0.4582 0.0383 0.225 Uiso 0.285(6) 1 calc R U P D -1
C601 C 0.1341(11) 0.552(3) 0.1191(12) 0.036(7) Uani 0.215(6) 1 d D U P D -2
H601 H 0.1290 0.5030 0.1394 0.043 Uiso 0.215(6) 1 calc R U P D -2
C602 C 0.1244(13) 0.647(3) 0.1376(12) 0.027(7) Uani 0.215(6) 1 d D U P D -2
H602 H 0.0975 0.6443 0.1400 0.033 Uiso 0.215(6) 1 calc R U P D -2
C603 C 0.1261(16) 0.714(3) 0.1017(12) 0.040(11) Uani 0.215(6) 1 d D U P D -2
H60A H 0.1184 0.7740 0.1111 0.048 Uiso 0.215(6) 1 calc R U P D -2
H60B H 0.1529 0.7191 0.1001 0.048 Uiso 0.215(6) 1 calc R U P D -2
C604 C 0.1038(16) 0.697(3) 0.0566(14) 0.042(11) Uani 0.215(6) 1 d D U P D -2
H60C H 0.1176 0.7220 0.0352 0.051 Uiso 0.215(6) 1 calc R U P D -2
H60D H 0.0794 0.7301 0.0523 0.051 Uiso 0.215(6) 1 calc R U P D -2
C605 C 0.0962(10) 0.5970(15) 0.0475(9) 0.041(10) Uani 0.215(6) 1 d DG U P D -2
C606 C 0.1142(8) 0.5286(18) 0.0753(7) 0.033(8) Uani 0.215(6) 1 d DG U P D -2
C607 C 0.1121(9) 0.4387(16) 0.0609(10) 0.039(11) Uani 0.215(6) 1 d DG U P D -2
H607 H 0.1245 0.3919 0.0799 0.047 Uiso 0.215(6) 1 calc R U P D -2
C608 C 0.0921(10) 0.4173(17) 0.0186(11) 0.042(13) Uani 0.215(6) 1 d DG U P D -2
H608 H 0.0906 0.3559 0.0088 0.050 Uiso 0.215(6) 1 calc R U P D -2
C609 C 0.0740(10) 0.486(2) -0.0092(8) 0.064(15) Uani 0.215(6) 1 d DG U P D -2
H609 H 0.0603 0.4712 -0.0380 0.076 Uiso 0.215(6) 1 calc R U P D -2
C610 C 0.0761(10) 0.576(2) 0.0053(8) 0.043(10) Uani 0.215(6) 1 d DG U P D -2
C611 C 0.1768(11) 0.552(4) 0.1209(19) 0.038(8) Uani 0.215(6) 1 d D U P D -2
O612 O 0.1931(12) 0.576(4) 0.1021(18) 0.059(15) Uani 0.215(6) 1 d D U P D -2
O613 O 0.1916(14) 0.501(4) 0.1567(16) 0.052(12) Uani 0.215(6) 1 d D U P D -2
C614 C 0.2342(18) 0.505(5) 0.174(2) 0.052(14) Uani 0.215(6) 1 d D U P D -2
H61A H 0.2416 0.4655 0.1995 0.078 Uiso 0.215(6) 1 calc R U P D -2
H61B H 0.2465 0.4840 0.1507 0.078 Uiso 0.215(6) 1 calc R U P D -2
H61C H 0.2419 0.5678 0.1818 0.078 Uiso 0.215(6) 1 calc R U P D -2
O615 O 0.1453(13) 0.660(4) 0.1781(12) 0.051(11) Uani 0.215(6) 1 d D U P D -2
H615 H 0.1595 0.7052 0.1782 0.077 Uiso 0.215(6) 1 calc R U P D -2
O616 O 0.0590(13) 0.653(2) -0.0198(13) 0.068(12) Uani 0.215(6) 1 d D U P D -2
C617 C 0.038(4) 0.728(8) -0.007(4) 0.15(4) Uani 0.215(6) 1 d D U P D -2
H61D H 0.0302 0.7698 -0.0321 0.220 Uiso 0.215(6) 1 calc R U P D -2
H61E H 0.0154 0.7039 0.0012 0.220 Uiso 0.215(6) 1 calc R U P D -2
H61F H 0.0536 0.7604 0.0177 0.220 Uiso 0.215(6) 1 calc R U P D -2
C801 C 0.000(2) 0.824(7) 0.0606(18) 0.20(2) Uani 0.285(6) 1 d D U P D -1
C802 C -0.044(2) 0.807(6) 0.048(3) 0.20(2) Uani 0.285(6) 1 d D U P D -1
H802 H -0.0544 0.8052 0.0746 0.236 Uiso 0.285(6) 1 calc R U P D -1
C803 C -0.0648(19) 0.873(7) 0.016(3) 0.19(2) Uani 0.285(6) 1 d D U P D -1
H80A H -0.0906 0.8811 0.0205 0.228 Uiso 0.285(6) 1 calc R U P D -1
H80B H -0.0669 0.8502 -0.0145 0.228 Uiso 0.285(6) 1 calc R U P D -1
C804 C -0.044(2) 0.965(6) 0.021(3) 0.18(2) Uani 0.285(6) 1 d D U P D -1
H80C H -0.0596 1.0123 0.0024 0.220 Uiso 0.285(6) 1 calc R U P D -1
H80D H -0.0389 0.9857 0.0521 0.220 Uiso 0.285(6) 1 calc R U P D -1
C805 C -0.008(2) 0.947(5) 0.006(2) 0.19(2) Uani 0.285(6) 1 d D U P D -1
C806 C 0.0103(17) 0.867(5) 0.0187(17) 0.20(2) Uani 0.285(6) 1 d D U P D -1
C807 C 0.039(2) 0.835(6) 0.004(3) 0.20(2) Uani 0.285(6) 1 d D U P D -1
H807 H 0.0516 0.7795 0.0142 0.241 Uiso 0.285(6) 1 calc R U P D -1
C808 C 0.050(3) 0.887(7) -0.029(3) 0.20(2) Uani 0.285(6) 1 d D U P D -1
H808 H 0.0652 0.8613 -0.0475 0.239 Uiso 0.285(6) 1 calc R U P D -1
C809 C 0.039(3) 0.978(7) -0.034(3) 0.20(2) Uani 0.285(6) 1 d D U P D -1
H809 H 0.0536 1.0204 -0.0464 0.238 Uiso 0.285(6) 1 calc R U P D -1
C810 C 0.007(3) 1.010(5) -0.020(3) 0.19(2) Uani 0.285(6) 1 d D U P D -1
C811 C 0.020(3) 0.838(10) 0.1109(19) 0.19(2) Uani 0.285(6) 1 d D U P D -1
O812 O 0.031(3) 0.827(9) 0.152(2) 0.20(2) Uani 0.285(6) 1 d D U P D -1
O813 O 0.049(3) 0.900(8) 0.122(3) 0.20(2) Uani 0.285(6) 1 d D U P D -1
C814 C 0.088(3) 0.914(12) 0.140(4) 0.19(3) Uani 0.285(6) 1 d D U P D -1
H81A H 0.0943 0.9792 0.1395 0.280 Uiso 0.285(6) 1 calc R U P D -1
H81B H 0.0947 0.8922 0.1706 0.280 Uiso 0.285(6) 1 calc R U P D -1
H81C H 0.1032 0.8803 0.1229 0.280 Uiso 0.285(6) 1 calc R U P D -1
O815 O -0.029(2) 0.719(7) 0.041(3) 0.20(2) Uani 0.285(6) 1 d D U P D -1
O816 O 0.010(2) 1.104(6) -0.007(2) 0.19(2) Uani 0.285(6) 1 d D U P D -1
C817 C 0.003(5) 1.200(6) -0.008(3) 0.19(3) Uani 0.285(6) 1 d D U P D -1
H81D H 0.0182 1.2277 0.0189 0.284 Uiso 0.285(6) 1 calc R U P D -1
H81E H 0.0109 1.2264 -0.0336 0.284 Uiso 0.285(6) 1 calc R U P D -1
H81F H -0.0236 1.2124 -0.0103 0.284 Uiso 0.285(6) 1 calc R U P D -1
C90A C 0.5585(6) 0.5967(19) 0.6657(8) 0.140(11) Uani 1 1 d D U . . .
H90A H 0.5768 0.5461 0.6682 0.168 Uiso 1 1 calc R U . . .
H90B H 0.5383 0.5787 0.6807 0.168 Uiso 1 1 calc R U . . .
C91A C 0.5784(8) 0.686(2) 0.6864(11) 0.153(12) Uani 1 1 d D U . . .
H91A H 0.5924 0.6735 0.7170 0.184 Uiso 1 1 calc R U . . .
H91B H 0.5969 0.7057 0.6694 0.184 Uiso 1 1 calc R U . . .
C92A C 0.5496(9) 0.760(3) 0.6862(11) 0.194(15) Uani 1 1 d D U . . .
H92A H 0.5631 0.8176 0.6967 0.233 Uiso 1 1 calc R U . . .
H92B H 0.5340 0.7440 0.7072 0.233 Uiso 1 1 calc R U . . .
C93A C 0.5234(11) 0.778(3) 0.6413(12) 0.207(16) Uani 1 1 d D U . . .
H93A H 0.5007 0.8101 0.6458 0.249 Uiso 1 1 calc R U . . .
H93B H 0.5365 0.8192 0.6245 0.249 Uiso 1 1 calc R U . . .
C94A C 0.5110(10) 0.694(3) 0.6138(13) 0.211(17) Uani 1 1 d D U . . .
H94A H 0.5024 0.7121 0.5826 0.253 Uiso 1 1 calc R U . . .
H94B H 0.4891 0.6666 0.6230 0.253 Uiso 1 1 calc R U . . .
C95A C 0.5416(11) 0.620(3) 0.6171(9) 0.203(16) Uani 1 1 d D U . . .
H95A H 0.5618 0.6426 0.6033 0.243 Uiso 1 1 calc R U . . .
H95B H 0.5305 0.5647 0.6012 0.243 Uiso 1 1 calc R U . . .
C90B C 0.0195(19) 0.840(5) 0.162(2) 0.18(3) Uani 0.430(12) 1 d D U P D 2
H90C H 0.0168 0.8211 0.1918 0.213 Uiso 0.430(12) 1 calc R U P D 2
H90D H -0.0029 0.8770 0.1484 0.213 Uiso 0.430(12) 1 calc R U P D 2
C91B C 0.056(2) 0.898(4) 0.1664(17) 0.15(2) Uani 0.430(12) 1 d D U P D 2
H91C H 0.0564 0.9284 0.1382 0.184 Uiso 0.430(12) 1 calc R U P D 2
H91D H 0.0580 0.9449 0.1895 0.184 Uiso 0.430(12) 1 calc R U P D 2
C92B C 0.0883(17) 0.830(5) 0.179(2) 0.18(3) Uani 0.430(12) 1 d D U P D 2
H92C H 0.1100 0.8571 0.1995 0.219 Uiso 0.430(12) 1 calc R U P D 2
H92D H 0.0968 0.8104 0.1519 0.219 Uiso 0.430(12) 1 calc R U P D 2
C93B C 0.073(2) 0.748(5) 0.1995(19) 0.22(3) Uani 0.430(12) 1 d D U P D 2
H93C H 0.0607 0.7701 0.2225 0.260 Uiso 0.430(12) 1 calc R U P D 2
H93D H 0.0948 0.7093 0.2141 0.260 Uiso 0.430(12) 1 calc R U P D 2
C94B C 0.045(2) 0.687(4) 0.168(2) 0.19(2) Uani 0.430(12) 1 d D U P D 2
H94C H 0.0278 0.6547 0.1830 0.223 Uiso 0.430(12) 1 calc R U P D 2
H94D H 0.0582 0.6418 0.1530 0.223 Uiso 0.430(12) 1 calc R U P D 2
C95B C 0.023(2) 0.756(5) 0.134(2) 0.20(3) Uani 0.430(12) 1 d D U P D 2
H95C H 0.0367 0.7707 0.1108 0.236 Uiso 0.430(12) 1 calc R U P D 2
H95D H -0.0026 0.7321 0.1194 0.236 Uiso 0.430(12) 1 calc R U P D 2
C90C C 0.500(3) 0.454(5) 0.494(4) 0.24(3) Uani 0.5 1 d D U P E -1
H90E H 0.5207 0.4095 0.4956 0.293 Uiso 0.5 1 calc R U P E -1
H90F H 0.4866 0.4597 0.4623 0.293 Uiso 0.5 1 calc R U P E -1
C91C C 0.5165(15) 0.547(5) 0.510(4) 0.28(3) Uani 0.5 1 d D U P E -1
H91E H 0.5360 0.5644 0.4945 0.330 Uiso 0.5 1 calc R U P E -1
H91F H 0.5290 0.5413 0.5420 0.330 Uiso 0.5 1 calc R U P E -1
C92C C 0.4864(19) 0.623(4) 0.505(4) 0.25(3) Uani 0.5 1 d D U P E -1
H92E H 0.4960 0.6720 0.5261 0.306 Uiso 0.5 1 calc R U P E -1
H92F H 0.4829 0.6486 0.4749 0.306 Uiso 0.5 1 calc R U P E -1
C93C C 0.4481(14) 0.591(5) 0.512(2) 0.20(2) Uani 0.5 1 d D U P E -1
H93E H 0.4387 0.6365 0.5299 0.236 Uiso 0.5 1 calc R U P E -1
H93F H 0.4300 0.5893 0.4826 0.236 Uiso 0.5 1 calc R U P E -1
C94C C 0.4487(15) 0.499(5) 0.533(2) 0.21(3) Uani 0.5 1 d D U P E -1
H94E H 0.4223 0.4767 0.5267 0.254 Uiso 0.5 1 calc R U P E -1
H94F H 0.4567 0.5084 0.5650 0.254 Uiso 0.5 1 calc R U P E -1
C95C C 0.4727(13) 0.423(4) 0.521(2) 0.19(2) Uani 0.5 1 d D U P E -1
H95E H 0.4559 0.3751 0.5047 0.230 Uiso 0.5 1 calc R U P E -1
H95F H 0.4874 0.3945 0.5486 0.230 Uiso 0.5 1 calc R U P E -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
-6 -5 -15 0.0760
1 9 -3 0.0597
-1 -1 -19 0.0559
17 6 -5 0.0406
3 -9 6 0.0392
17 6 -9 0.0452
10 6 -15 0.0622
19 2 -14 0.0399
17 -5 -13 0.0353
-16 -1 -11 0.0995
-3 6 -15 0.0743
-13 1 19 0.0152
12 -8 4 0.0418
-21 -4 8 0.0836
13 -1 -19 0.0418
14 -6 -13 0.0312
3 0 -20 0.0535
6 -1 18 0.0632
-14 -5 14 0.0632
-3 9 -8 0.0716
8 -9 -7 0.0365
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N101 Zn1 N261 98.4(4) . 3_454
N101 Zn1 I12 108.0(3) . .
N261 Zn1 I12 105.3(3) 3_454 .
N101 Zn1 I11 106.6(3) . .
N261 Zn1 I11 108.5(3) 3_454 .
I12 Zn1 I11 126.55(6) . .
N141 Zn2 N111 100.0(4) . .
N141 Zn2 I22 108.6(3) . .
N111 Zn2 I22 107.3(3) . .
N141 Zn2 I21 109.3(3) . .
N111 Zn2 I21 106.0(3) . .
I22 Zn2 I21 123.15(7) . .
N201 Zn3 N151 96.4(4) . .
N201 Zn3 I31B 103.9(5) . .
N151 Zn3 I31B 114.0(4) . .
N201 Zn3 I32A 111.1(4) . .
N151 Zn3 I32A 105.9(3) . .
N201 Zn3 I31A 106.8(4) . .
N151 Zn3 I31A 107.5(3) . .
I32A Zn3 I31A 125.24(9) . .
N201 Zn3 I32B 107.6(7) . .
N151 Zn3 I32B 100.0(6) . .
I31B Zn3 I32B 130.0(7) . .
N161 Zn4 N121 102.6(4) . 3_545
N161 Zn4 I42B 109.0(8) . .
N121 Zn4 I42B 106.6(6) 3_545 .
N161 Zn4 I41A 109.8(3) . .
N121 Zn4 I41A 109.8(3) 3_545 .
N161 Zn4 I42A 104.1(3) . .
N121 Zn4 I42A 104.7(3) 3_545 .
I41A Zn4 I42A 123.68(12) . .
N161 Zn4 I41B 109.5(5) . .
N121 Zn4 I41B 104.4(6) 3_545 .
I42B Zn4 I41B 122.7(7) . .
N241 Zn5 N211 105.2(4) . .
N241 Zn5 I51B 108.2(4) . .
N211 Zn5 I51B 109.3(5) . .
N241 Zn5 I52B 105.7(4) . .
N211 Zn5 I52B 105.1(3) . .
I51B Zn5 I52B 122.1(4) . .
N241 Zn5 I52A 102.7(4) . .
N211 Zn5 I52A 106.3(3) . .
N241 Zn5 I51A 110.9(3) . .
N211 Zn5 I51A 105.2(3) . .
I52A Zn5 I51A 124.99(18) . .
N221 Zn6 N251 102.6(4) 3_445 .
N221 Zn6 I61 107.4(3) 3_445 .
N251 Zn6 I61 107.7(3) . .
N221 Zn6 I62 107.4(3) 3_445 .
N251 Zn6 I62 104.8(3) . .
I61 Zn6 I62 124.85(7) . .
C102 N101 C106 117.8(10) . .
C102 N101 Zn1 124.6(7) . .
C106 N101 Zn1 117.6(8) . .
N101 C102 C103 122.7(10) . .
N101 C102 H102 118.7 . .
C103 C102 H102 118.7 . .
C102 C103 C104 119.8(10) . .
C102 C103 H103 120.1 . .
C104 C103 H103 120.1 . .
C103 C104 C105 117.9(10) . .
C103 C104 C131 122.3(10) . .
C105 C104 C131 119.8(10) . .
C106 C105 C104 117.9(12) . .
C106 C105 H105 121.0 . .
C104 C105 H105 121.0 . .
N101 C106 C105 123.4(12) . .
N101 C106 H106 118.3 . .
C105 C106 H106 118.3 . .
C112 N111 C116 118.7(9) . .
C112 N111 Zn2 119.0(7) . .
C116 N111 Zn2 121.7(7) . .
N111 C112 C113 123.2(10) . .
N111 C112 H112 118.4 . .
C113 C112 H112 118.4 . .
C112 C113 C114 118.6(10) . .
C112 C113 H113 120.7 . .
C114 C113 H113 120.7 . .
C113 C114 C115 118.1(9) . .
C113 C114 C133 121.7(10) . .
C115 C114 C133 120.3(9) . .
C116 C115 C114 119.1(9) . .
C116 C115 H115 120.4 . .
C114 C115 H115 120.4 . .
N111 C116 C115 122.2(10) . .
N111 C116 H116 118.9 . .
C115 C116 H116 118.9 . .
C122 N121 C126 118.2(10) . .
C122 N121 Zn4 124.7(8) . 3_455
C126 N121 Zn4 117.0(9) . 3_455
N121 C122 C123 122.2(10) . .
N121 C122 H122 118.9 . .
C123 C122 H122 118.9 . .
C124 C123 C122 118.9(11) . .
C124 C123 H123 120.5 . .
C122 C123 H123 120.5 . .
C123 C124 C125 119.1(10) . .
C123 C124 C135 122.3(11) . .
C125 C124 C135 118.3(10) . .
C126 C125 C124 118.6(12) . .
C126 C125 H125 120.7 . .
C124 C125 H125 120.7 . .
N121 C126 C125 122.8(13) . .
N121 C126 H126 118.6 . .
C125 C126 H126 118.6 . .
N132 C131 N136 124.8(9) . .
N132 C131 C104 118.8(9) . .
N136 C131 C104 116.4(9) . .
C131 N132 C133 114.9(9) . .
N134 C133 N132 124.4(10) . .
N134 C133 C114 119.7(9) . .
N132 C133 C114 115.9(9) . .
C135 N134 C133 115.8(9) . .
N134 C135 N136 125.2(9) . .
N134 C135 C124 119.3(9) . .
N136 C135 C124 115.5(9) . .
C135 N136 C131 114.7(9) . .
C142 N141 C146 118.0(12) . .
C142 N141 Zn2 123.3(9) . .
C146 N141 Zn2 118.6(8) . .
N141 C142 C143 121.6(12) . .
N141 C142 H142 119.2 . .
C143 C142 H142 119.2 . .
C144 C143 C142 119.9(11) . .
C144 C143 H143 120.0 . .
C142 C143 H143 120.0 . .
C143 C144 C145 120.2(12) . .
C143 C144 C171 121.8(10) . .
C145 C144 C171 117.9(12) . .
C146 C145 C144 115.2(13) . .
C146 C145 H145 122.4 . .
C144 C145 H145 122.4 . .
N141 C146 C145 124.8(13) . .
N141 C146 H146 117.6 . .
C145 C146 H146 117.6 . .
C156 N151 C152 117.5(11) . .
C156 N151 Zn3 118.9(8) . .
C152 N151 Zn3 123.4(9) . .
N151 C152 C153 122.9(12) . .
N151 C152 H152 118.5 . .
C153 C152 H152 118.5 . .
C154 C153 C152 118.8(11) . .
C154 C153 H153 120.6 . .
C152 C153 H153 120.6 . .
C153 C154 C155 119.6(11) . .
C153 C154 C173 120.0(10) . .
C155 C154 C173 120.4(11) . .
C156 C155 C154 116.5(13) . .
C156 C155 H155 121.8 . .
C154 C155 H155 121.8 . .
N151 C156 C155 124.6(13) . .
N151 C156 H156 117.7 . .
C155 C156 H156 117.7 . .
C162 N161 C166 118.4(12) . .
C162 N161 Zn4 122.1(9) . .
C166 N161 Zn4 119.3(9) . .
N161 C162 C163 121.5(13) . .
N161 C162 H162 119.3 . .
C163 C162 H162 119.3 . .
C164 C163 C162 120.1(12) . .
C164 C163 H163 119.9 . .
C162 C163 H163 119.9 . .
C163 C164 C165 118.0(12) . .
C163 C164 C175 122.2(11) . .
C165 C164 C175 119.8(11) . .
C166 C165 C164 118.0(14) . .
C166 C165 H165 121.0 . .
C164 C165 H165 121.0 . .
N161 C166 C165 123.9(14) . .
N161 C166 H166 118.1 . .
C165 C166 H166 118.1 . .
N172 C171 N176 125.5(11) . .
N172 C171 C144 116.8(11) . .
N176 C171 C144 117.7(10) . .
C171 N172 C173 114.6(10) . .
N174 C173 N172 125.6(10) . .
N174 C173 C154 117.3(10) . .
N172 C173 C154 117.0(10) . .
C173 N174 C175 115.7(10) . .
N174 C175 N176 123.4(12) . .
N174 C175 C164 120.0(11) . .
N176 C175 C164 116.5(10) . .
C171 N176 C175 114.9(10) . .
C206 N201 C202 120.3(11) . .
C206 N201 Zn3 124.1(9) . .
C202 N201 Zn3 115.5(9) . .
N201 C202 C203 118.3(17) . .
N201 C202 H202 120.8 . .
C203 C202 H202 120.8 . .
C204 C203 C202 121.8(15) . .
C204 C203 H203 119.1 . .
C202 C203 H203 119.1 . .
C203 C204 C205 118.2(11) . .
C203 C204 C231 120.6(12) . .
C205 C204 C231 121.1(11) . .
C204 C205 C206 118.7(13) . .
C204 C205 H205 120.7 . .
C206 C205 H205 120.7 . .
N201 C206 C205 121.6(13) . .
N201 C206 H206 119.2 . .
C205 C206 H206 119.2 . .
C212 N211 C216 116.9(10) . .
C212 N211 Zn5 120.8(8) . .
C216 N211 Zn5 122.3(7) . .
N211 C212 C213 123.4(12) . .
N211 C212 H212 118.3 . .
C213 C212 H212 118.3 . .
C212 C213 C214 119.5(11) . .
C212 C213 H213 120.3 . .
C214 C213 H213 120.3 . .
C213 C214 C215 118.5(10) . .
C213 C214 C233 120.1(10) . .
C215 C214 C233 121.4(10) . .
C216 C215 C214 118.4(11) . .
C216 C215 H215 120.8 . .
C214 C215 H215 120.8 . .
N211 C216 C215 123.3(10) . .
N211 C216 H216 118.3 . .
C215 C216 H216 118.3 . .
C226 N221 C222 117.6(10) . .
C226 N221 Zn6 120.7(8) . 3
C222 N221 Zn6 121.6(7) . 3
C223 C222 N221 122.2(10) . .
C223 C222 H222 118.9 . .
N221 C222 H222 118.9 . .
C222 C223 C224 120.3(10) . .
C222 C223 H223 119.8 . .
C224 C223 H223 119.8 . .
C225 C224 C223 117.7(10) . .
C225 C224 C235 122.4(10) . .
C223 C224 C235 119.9(9) . .
C224 C225 C226 119.1(11) . .
C224 C225 H225 120.5 . .
C226 C225 H225 120.5 . .
N221 C226 C225 123.0(10) . .
N221 C226 H226 118.5 . .
C225 C226 H226 118.5 . .
N232 C231 N236 125.3(9) . .
N232 C231 C204 117.2(10) . .
N236 C231 C204 117.6(10) . .
C231 N232 C233 115.7(9) . .
N234 C233 N232 124.2(10) . .
N234 C233 C214 119.3(9) . .
N232 C233 C214 116.5(10) . .
C233 N234 C235 115.4(9) . .
N236 C235 N234 123.4(10) . .
N236 C235 C224 118.3(9) . .
N234 C235 C224 118.2(9) . .
C231 N236 C235 115.6(9) . .
C242 N241 C246 117.3(11) . .
C242 N241 Zn5 125.6(8) . .
C246 N241 Zn5 117.0(8) . .
N241 C242 C243 124.8(11) . .
N241 C242 H242 117.6 . .
C243 C242 H242 117.6 . .
C242 C243 C244 118.2(10) . .
C242 C243 H243 120.9 . .
C244 C243 H243 120.9 . .
C243 C244 C245 117.5(11) . .
C243 C244 C271 121.6(10) . .
C245 C244 C271 120.9(11) . .
C246 C245 C244 119.4(12) . .
C246 C245 H245 120.3 . .
C244 C245 H245 120.3 . .
N241 C246 C245 122.7(11) . .
N241 C246 H246 118.7 . .
C245 C246 H246 118.7 . .
C252 N251 C256 119.1(10) . .
C252 N251 Zn6 121.7(9) . .
C256 N251 Zn6 119.2(9) . .
N251 C252 C253 121.7(11) . .
N251 C252 H252 119.1 . .
C253 C252 H252 119.1 . .
C254 C253 C252 119.8(11) . .
C254 C253 H253 120.1 . .
C252 C253 H253 120.1 . .
C255 C254 C253 117.5(11) . .
C255 C254 C273 121.3(11) . .
C253 C254 C273 120.9(10) . .
C254 C255 C256 121.8(13) . .
C254 C255 H255 119.1 . .
C256 C255 H255 119.1 . .
N251 C256 C255 119.9(13) . .
N251 C256 H256 120.1 . .
C255 C256 H256 120.1 . .
C262 N261 C266 119.5(11) . .
C262 N261 Zn1 117.9(8) . 3_546
C266 N261 Zn1 122.6(9) . 3_546
N261 C262 C263 122.2(12) . .
N261 C262 H262 118.9 . .
C263 C262 H262 118.9 . .
C264 C263 C262 119.0(12) . .
C264 C263 H263 120.5 . .
C262 C263 H263 120.5 . .
C263 C264 C265 118.2(11) . .
C263 C264 C275 120.3(11) . .
C265 C264 C275 121.5(10) . .
C264 C265 C266 119.2(12) . .
C264 C265 H265 120.4 . .
C266 C265 H265 120.4 . .
N261 C266 C265 122.0(12) . .
N261 C266 H266 119.0 . .
C265 C266 H266 119.0 . .
N272 C271 N276 125.3(11) . .
N272 C271 C244 116.5(10) . .
N276 C271 C244 118.1(10) . .
C273 N272 C271 114.7(9) . .
N272 C273 N274 126.1(10) . .
N272 C273 C254 116.6(10) . .
N274 C273 C254 117.3(10) . .
C273 N274 C275 113.6(9) . .
N276 C275 N274 125.8(9) . .
N276 C275 C264 118.3(10) . .
N274 C275 C264 115.9(10) . .
C271 N276 C275 114.1(9) . .
C311 C301 C306 108.5(12) . .
C311 C301 C302 111.3(13) . .
C306 C301 C302 110.9(12) . .
C311 C301 H301 108.7 . .
C306 C301 H301 108.7 . .
C302 C301 H301 108.7 . .
O315 C302 C303 112.9(15) . .
O315 C302 C301 104.6(14) . .
C303 C302 C301 112.5(12) . .
O315 C302 H302 108.9 . .
C303 C302 H302 108.9 . .
C301 C302 H302 108.9 . .
C302 C303 C304 111.7(14) . .
C302 C303 H30A 109.3 . .
C304 C303 H30A 109.3 . .
C302 C303 H30B 109.3 . .
C304 C303 H30B 109.3 . .
H30A C303 H30B 107.9 . .
C305 C304 C303 111.9(12) . .
C305 C304 H30C 109.2 . .
C303 C304 H30C 109.2 . .
C305 C304 H30D 109.2 . .
C303 C304 H30D 109.2 . .
H30C C304 H30D 107.9 . .
C306 C305 C310 118.3(13) . .
C306 C305 C304 125.0(13) . .
C310 C305 C304 116.6(12) . .
C307 C306 C305 122.4(14) . .
C307 C306 C301 117.3(14) . .
C305 C306 C301 120.2(13) . .
C306 C307 C308 120.6(16) . .
C306 C307 H307 119.7 . .
C308 C307 H307 119.7 . .
C309 C308 C307 119.3(16) . .
C309 C308 H308 120.3 . .
C307 C308 H308 120.3 . .
C308 C309 C310 120.0(15) . .
C308 C309 H309 120.0 . .
C310 C309 H309 120.0 . .
O316 C310 C309 126.1(14) . .
O316 C310 C305 114.5(13) . .
C309 C310 C305 119.4(14) . .
O312 C311 O313 122.2(14) . .
O312 C311 C301 126.4(13) . .
O313 C311 C301 111.4(12) . .
C311 O313 C314 114.3(13) . .
O313 C314 H31A 109.5 . .
O313 C314 H31B 109.5 . .
H31A C314 H31B 109.5 . .
O313 C314 H31C 109.5 . .
H31A C314 H31C 109.5 . .
H31B C314 H31C 109.5 . .
C302 O315 H315 109.5 . .
C310 O316 C317 117.9(14) . .
O316 C317 H31D 109.5 . .
O316 C317 H31E 109.5 . .
H31D C317 H31E 109.5 . .
O316 C317 H31F 109.5 . .
H31D C317 H31F 109.5 . .
H31E C317 H31F 109.5 . .
C411 C401 C406 111.7(14) . .
C411 C401 C402 112.8(16) . .
C406 C401 C402 110.4(13) . .
C411 C401 H401 107.2 . .
C406 C401 H401 107.2 . .
C402 C401 H401 107.2 . .
O415 C402 C403 108.6(14) . .
O415 C402 C401 113.6(14) . .
C403 C402 C401 107.1(16) . .
O415 C402 H402 109.1 . .
C403 C402 H402 109.1 . .
C401 C402 H402 109.1 . .
C404 C403 C402 109.9(16) . .
C404 C403 H40A 109.7 . .
C402 C403 H40A 109.7 . .
C404 C403 H40B 109.7 . .
C402 C403 H40B 109.7 . .
H40A C403 H40B 108.2 . .
C403 C404 C405 112.8(17) . .
C403 C404 H40C 109.0 . .
C405 C404 H40C 109.0 . .
C403 C404 H40D 109.0 . .
C405 C404 H40D 109.0 . .
H40C C404 H40D 107.8 . .
C410 C405 C406 120.0(18) . .
C410 C405 C404 118.7(16) . .
C406 C405 C404 121.2(16) . .
C405 C406 C407 118.3(16) . .
C405 C406 C401 122.5(15) . .
C407 C406 C401 119.2(14) . .
C408 C407 C406 121.8(17) . .
C408 C407 H407 119.1 . .
C406 C407 H407 119.1 . .
C407 C408 C409 119.3(17) . .
C407 C408 H408 120.3 . .
C409 C408 H408 120.3 . .
C408 C409 C410 118.2(17) . .
C408 C409 H409 120.9 . .
C410 C409 H409 120.9 . .
C405 C410 O416 117(2) . .
C405 C410 C409 122.3(17) . .
O416 C410 C409 121(2) . .
O412 C411 O413 122(2) . .
O412 C411 C401 124.2(18) . .
O413 C411 C401 114.2(14) . .
C411 O413 C414 118.4(16) . .
C402 O415 H415 109.5 . .
O413 C414 H41A 109.5 . .
O413 C414 H41B 109.5 . .
H41A C414 H41B 109.5 . .
O413 C414 H41C 109.5 . .
H41A C414 H41C 109.5 . .
H41B C414 H41C 109.5 . .
C417 O416 C410 121(2) . .
O416 C417 H41D 109.5 . .
O416 C417 H41E 109.5 . .
H41D C417 H41E 109.5 . .
O416 C417 H41F 109.5 . .
H41D C417 H41F 109.5 . .
H41E C417 H41F 109.5 . .
C511 C501 C502 111.9(14) . .
C511 C501 C506 111.3(12) . .
C502 C501 C506 110.9(14) . .
C511 C501 H501 107.5 . .
C502 C501 H501 107.5 . .
C506 C501 H501 107.5 . .
O515 C502 C503 113.2(18) . .
O515 C502 C501 104.3(18) . .
C503 C502 C501 109.6(16) . .
O515 C502 H502 109.8 . .
C503 C502 H502 109.8 . .
C501 C502 H502 109.8 . .
C502 C503 C504 110.5(18) . .
C502 C503 H50A 109.5 . .
C504 C503 H50A 109.5 . .
C502 C503 H50B 109.5 . .
C504 C503 H50B 109.5 . .
H50A C503 H50B 108.1 . .
C505 C504 C503 110.0(17) . .
C505 C504 H50C 109.7 . .
C503 C504 H50C 109.7 . .
C505 C504 H50D 109.7 . .
C503 C504 H50D 109.7 . .
H50C C504 H50D 108.2 . .
C510 C505 C506 118.9(13) . .
C510 C505 C504 120.6(15) . .
C506 C505 C504 120.5(15) . .
C507 C506 C505 119.4(13) . .
C507 C506 C501 117.3(14) . .
C505 C506 C501 123.2(13) . .
C508 C507 C506 120.2(14) . .
C508 C507 H507 119.9 . .
C506 C507 H507 119.9 . .
C507 C508 C509 121.5(15) . .
C507 C508 H508 119.2 . .
C509 C508 H508 119.2 . .
C510 C509 C508 118.8(15) . .
C510 C509 H509 120.6 . .
C508 C509 H509 120.6 . .
C509 C510 O516 125.9(15) . .
C509 C510 C505 121.1(15) . .
O516 C510 C505 113.0(14) . .
O512 C511 O513 122.1(15) . .
O512 C511 C501 125.2(14) . .
O513 C511 C501 112.7(13) . .
C511 O513 C514 115.4(15) . .
O513 C514 H51A 109.5 . .
O513 C514 H51B 109.5 . .
H51A C514 H51B 109.5 . .
O513 C514 H51C 109.5 . .
H51A C514 H51C 109.5 . .
H51B C514 H51C 109.5 . .
C502 O515 H515 109.5 . .
C510 O516 C517 116.2(17) . .
O516 C517 H51D 109.5 . .
O516 C517 H51E 109.5 . .
H51D C517 H51E 109.5 . .
O516 C517 H51F 109.5 . .
H51D C517 H51F 109.5 . .
H51E C517 H51F 109.5 . .
C706 C701 C711 107(3) . .
C706 C701 C702 117(3) . .
C711 C701 C702 107(3) . .
C706 C701 H701 108.2 . .
C711 C701 H701 108.2 . .
C702 C701 H701 108.2 . .
O715 C702 C703 116(4) . .
O715 C702 C701 111(4) . .
C703 C702 C701 105(3) . .
O715 C702 H702 108.0 . .
C703 C702 H702 108.0 . .
C701 C702 H702 108.0 . .
C704 C703 C702 112(3) . .
C704 C703 H70A 109.3 . .
C702 C703 H70A 109.3 . .
C704 C703 H70B 109.3 . .
C702 C703 H70B 109.3 . .
H70A C703 H70B 107.9 . .
C703 C704 C705 110(3) . .
C703 C704 H70C 109.7 . .
C705 C704 H70C 109.7 . .
C703 C704 H70D 109.7 . .
C705 C704 H70D 109.7 . .
H70C C704 H70D 108.2 . .
C706 C705 C710 120.0 . .
C706 C705 C704 123(2) . .
C710 C705 C704 116(2) . .
C705 C706 C707 120.0 . .
C705 C706 C701 120(2) . .
C707 C706 C701 120(2) . .
C706 C707 C708 120.0 . .
C706 C707 H707 120.0 . .
C708 C707 H707 120.0 . .
C707 C708 C709 120.0 . .
C707 C708 H708 120.0 . .
C709 C708 H708 120.0 . .
C710 C709 C708 120.0 . .
C710 C709 H709 120.0 . .
C708 C709 H709 120.0 . .
C709 C710 C705 120.0 . .
C709 C710 O716 124(2) . .
C705 C710 O716 115(2) . .
O712 C711 O713 123(5) . .
O712 C711 C701 137(7) . .
O713 C711 C701 100(4) . .
C711 O713 C714 119(3) . .
O713 C714 H71A 109.5 . .
O713 C714 H71B 109.5 . .
H71A C714 H71B 109.5 . .
O713 C714 H71C 109.5 . .
H71A C714 H71C 109.5 . .
H71B C714 H71C 109.5 . .
C702 O715 H715 109.5 . .
C710 O716 C717 137(6) . .
O716 C717 H71D 109.5 . .
O716 C717 H71E 109.5 . .
H71D C717 H71E 109.5 . .
O716 C717 H71F 109.5 . .
H71D C717 H71F 109.5 . .
H71E C717 H71F 109.5 . .
C606 C601 C611 109(3) . .
C606 C601 C602 117(3) . .
C611 C601 C602 107(3) . .
C606 C601 H601 108.2 . .
C611 C601 H601 108.2 . .
C602 C601 H601 108.2 . .
O615 C602 C603 120(4) . .
O615 C602 C601 110(4) . .
C603 C602 C601 105(3) . .
O615 C602 H602 106.9 . .
C603 C602 H602 106.9 . .
C601 C602 H602 106.9 . .
C604 C603 C602 120(4) . .
C604 C603 H60A 107.3 . .
C602 C603 H60A 107.3 . .
C604 C603 H60B 107.3 . .
C602 C603 H60B 107.3 . .
H60A C603 H60B 106.9 . .
C603 C604 C605 112(3) . .
C603 C604 H60C 109.2 . .
C605 C604 H60C 109.2 . .
C603 C604 H60D 109.2 . .
C605 C604 H60D 109.2 . .
H60C C604 H60D 107.9 . .
C606 C605 C610 120.0 . .
C606 C605 C604 123(2) . .
C610 C605 C604 116(2) . .
C605 C606 C607 120.0 . .
C605 C606 C601 119(2) . .
C607 C606 C601 121(2) . .
C606 C607 C608 120.0 . .
C606 C607 H607 120.0 . .
C608 C607 H607 120.0 . .
C609 C608 C607 120.0 . .
C609 C608 H608 120.0 . .
C607 C608 H608 120.0 . .
C610 C609 C608 120.0 . .
C610 C609 H609 120.0 . .
C608 C609 H609 120.0 . .
C609 C610 C605 120.0 . .
C609 C610 O616 126(2) . .
C605 C610 O616 114(2) . .
O612 C611 O613 121(5) . .
O612 C611 C601 136(6) . .
O613 C611 C601 104(4) . .
C611 O613 C614 117(4) . .
O613 C614 H61A 109.5 . .
O613 C614 H61B 109.5 . .
H61A C614 H61B 109.5 . .
O613 C614 H61C 109.5 . .
H61A C614 H61C 109.5 . .
H61B C614 H61C 109.5 . .
C602 O615 H615 109.5 . .
C617 O616 C610 130(5) . .
O616 C617 H61D 109.5 . .
O616 C617 H61E 109.5 . .
H61D C617 H61E 109.5 . .
O616 C617 H61F 109.5 . .
H61D C617 H61F 109.5 . .
H61E C617 H61F 109.5 . .
C802 C801 C806 106(3) . .
C802 C801 C811 120(7) . .
C806 C801 C811 128(6) . .
C802 C801 O815 48(3) . .
C806 C801 O815 106(5) . .
C811 C801 O815 122(7) . .
O815 C802 C803 131(9) . .
O815 C802 C801 77(6) . .
C803 C802 C801 114(3) . .
O815 C802 H802 110.2 . .
C803 C802 H802 110.2 . .
C801 C802 H802 110.2 . .
C802 C803 C804 110(4) . .
C802 C803 H80A 109.6 . .
C804 C803 H80A 109.6 . .
C802 C803 H80B 109.6 . .
C804 C803 H80B 109.6 . .
H80A C803 H80B 108.1 . .
C805 C804 C803 104(3) . .
C805 C804 H80C 110.9 . .
C803 C804 H80C 110.9 . .
C805 C804 H80D 110.9 . .
C803 C804 H80D 110.9 . .
H80C C804 H80D 108.9 . .
C806 C805 C810 119(3) . .
C806 C805 C804 118(3) . .
C810 C805 C804 123(4) . .
C807 C806 C805 126(3) . .
C807 C806 C801 120(4) . .
C805 C806 C801 113(3) . .
C806 C807 C808 116(4) . .
C806 C807 H807 121.9 . .
C808 C807 H807 121.9 . .
C809 C808 C807 118(4) . .
C809 C808 H808 120.9 . .
C807 C808 H808 120.9 . .
C808 C809 C810 121(4) . .
C808 C809 H809 119.3 . .
C810 C809 H809 119.3 . .
C809 C810 C805 115(3) . .
C809 C810 O816 113(8) . .
C805 C810 O816 118(7) . .
O812 C811 O813 78(9) . .
O812 C811 C801 162(10) . .
O813 C811 C801 120(8) . .
C811 O812 O813 54(5) . .
C811 O813 C814 146(10) . .
C811 O813 O812 48(4) . .
C814 O813 O812 110(10) . .
O813 C814 H81A 109.5 . .
O813 C814 H81B 109.5 . .
H81A C814 H81B 109.5 . .
O813 C814 H81C 109.5 . .
H81A C814 H81C 109.5 . .
H81B C814 H81C 109.5 . .
C802 O815 C801 55(4) . .
C810 O816 C817 161(9) . .
O816 C817 H81D 109.5 . .
O816 C817 H81E 109.5 . .
H81D C817 H81E 109.5 . .
O816 C817 H81F 109.5 . .
H81D C817 H81F 109.5 . .
H81E C817 H81F 109.5 . .
C95A C90A C91A 105(2) . .
C95A C90A H90A 110.7 . .
C91A C90A H90A 110.7 . .
C95A C90A H90B 110.7 . .
C91A C90A H90B 110.7 . .
H90A C90A H90B 108.8 . .
C92A C91A C90A 110(2) . .
C92A C91A H91A 109.6 . .
C90A C91A H91A 109.6 . .
C92A C91A H91B 109.6 . .
C90A C91A H91B 109.6 . .
H91A C91A H91B 108.1 . .
C91A C92A C93A 114(3) . .
C91A C92A H92A 108.7 . .
C93A C92A H92A 108.7 . .
C91A C92A H92B 108.7 . .
C93A C92A H92B 108.7 . .
H92A C92A H92B 107.6 . .
C94A C93A C92A 115(3) . .
C94A C93A H93A 108.5 . .
C92A C93A H93A 108.5 . .
C94A C93A H93B 108.5 . .
C92A C93A H93B 108.5 . .
H93A C93A H93B 107.5 . .
C93A C94A C95A 115(2) . .
C93A C94A H94A 108.6 . .
C95A C94A H94A 108.6 . .
C93A C94A H94B 108.6 . .
C95A C94A H94B 108.6 . .
H94A C94A H94B 107.6 . .
C94A C95A C90A 110(3) . .
C94A C95A H95A 109.7 . .
C90A C95A H95A 109.7 . .
C94A C95A H95B 109.7 . .
C90A C95A H95B 109.7 . .
H95A C95A H95B 108.2 . .
C95B C90B C91B 108(3) . .
C95B C90B H90C 110.1 . .
C91B C90B H90C 110.1 . .
C95B C90B H90D 110.1 . .
C91B C90B H90D 110.1 . .
H90C C90B H90D 108.4 . .
C92B C91B C90B 105(3) . .
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(3) . .
C91B C92B H92C 110.3 . .
C93B C92B H92C 110.3 . .
C91B C92B H92D 110.3 . .
C93B C92B H92D 110.3 . .
H92C C92B H92D 108.6 . .
C92B C93B C94B 115(4) . .
C92B C93B H93C 108.4 . .
C94B C93B H93C 108.4 . .
C92B C93B H93D 108.4 . .
C94B C93B H93D 108.4 . .
H93C C93B H93D 107.5 . .
C93B C94B C95B 103(3) . .
C93B C94B H94C 111.1 . .
C95B C94B H94C 111.1 . .
C93B C94B H94D 111.1 . .
C95B C94B H94D 111.1 . .
H94C C94B H94D 109.0 . .
C90B C95B C94B 103(3) . .
C90B C95B H95C 111.2 . .
C94B C95B H95C 111.2 . .
C90B C95B H95D 111.2 . .
C94B C95B H95D 111.2 . .
H95C C95B H95D 109.1 . .
C91C C90C C95C 109(4) . .
C91C C90C H90E 109.8 . .
C95C C90C H90E 109.8 . .
C91C C90C H90F 109.8 . .
C95C C90C H90F 109.8 . .
H90E C90C H90F 108.3 . .
C90C C91C C92C 113(4) . .
C90C C91C H91E 109.0 . .
C92C C91C H91E 109.0 . .
C90C C91C H91F 109.0 . .
C92C C91C H91F 109.0 . .
H91E C91C H91F 107.8 . .
C93C C92C C91C 114(3) . .
C93C C92C H92E 108.7 . .
C91C C92C H92E 108.7 . .
C93C C92C H92F 108.7 . .
C91C C92C H92F 108.7 . .
H92E C92C H92F 107.6 . .
C94C C93C C92C 114(3) . .
C94C C93C H93E 108.7 . .
C92C C93C H93E 108.7 . .
C94C C93C H93F 108.7 . .
C92C C93C H93F 108.7 . .
H93E C93C H93F 107.6 . .
C93C C94C C95C 121(4) . .
C93C C94C H94E 107.2 . .
C95C C94C H94E 107.2 . .
C93C C94C H94F 107.2 . .
C95C C94C H94F 107.2 . .
H94E C94C H94F 106.8 . .
C94C C95C C90C 113(3) . .
C94C C95C H95E 108.9 . .
C90C C95C H95E 108.9 . .
C94C C95C H95F 108.9 . .
C90C C95C H95F 108.9 . .
H95E C95C H95F 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N101 2.067(9) .
Zn1 N261 2.095(10) 3_454
Zn1 I12 2.5140(19) .
Zn1 I11 2.532(2) .
Zn2 N141 2.069(11) .
Zn2 N111 2.073(8) .
Zn2 I22 2.5238(18) .
Zn2 I21 2.5341(18) .
Zn3 N201 2.074(9) .
Zn3 N151 2.079(10) .
Zn3 I31B 2.183(15) .
Zn3 I32A 2.480(3) .
Zn3 I31A 2.592(5) .
Zn3 I32B 2.86(4) .
Zn4 N161 2.071(11) .
Zn4 N121 2.088(9) 3_545
Zn4 I42B 2.41(3) .
Zn4 I41A 2.482(8) .
Zn4 I42A 2.576(3) .
Zn4 I41B 2.822(19) .
Zn5 N241 2.064(10) .
Zn5 N211 2.077(10) .
Zn5 I51B 2.482(11) .
Zn5 I52B 2.551(8) .
Zn5 I52A 2.567(5) .
Zn5 I51A 2.573(7) .
Zn6 N221 2.047(10) 3_445
Zn6 N251 2.049(9) .
Zn6 I61 2.5211(19) .
Zn6 I62 2.5454(19) .
N101 C102 1.328(14) .
N101 C106 1.338(16) .
C102 C103 1.362(14) .
C102 H102 0.9500 .
C103 C104 1.389(15) .
C103 H103 0.9500 .
C104 C105 1.389(17) .
C104 C131 1.493(14) .
C105 C106 1.377(18) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C112 1.309(14) .
N111 C116 1.334(14) .
C112 C113 1.376(15) .
C112 H112 0.9500 .
C113 C114 1.384(14) .
C113 H113 0.9500 .
C114 C115 1.384(15) .
C114 C133 1.479(14) .
C115 C116 1.372(16) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C122 1.340(16) .
N121 C126 1.345(17) .
N121 Zn4 2.088(9) 3_455
C122 C123 1.380(15) .
C122 H122 0.9500 .
C123 C124 1.380(15) .
C123 H123 0.9500 .
C124 C125 1.385(18) .
C124 C135 1.485(14) .
C125 C126 1.369(19) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N132 1.330(14) .
C131 N136 1.348(13) .
N132 C133 1.342(13) .
C133 N134 1.327(14) .
N134 C135 1.324(14) .
C135 N136 1.324(13) .
N141 C142 1.315(15) .
N141 C146 1.333(19) .
C142 C143 1.371(18) .
C142 H142 0.9500 .
C143 C144 1.349(18) .
C143 H143 0.9500 .
C144 C145 1.396(18) .
C144 C171 1.514(17) .
C145 C146 1.37(2) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C156 1.323(18) .
N151 C152 1.329(17) .
C152 C153 1.379(17) .
C152 H152 0.9500 .
C153 C154 1.365(17) .
C153 H153 0.9500 .
C154 C155 1.399(18) .
C154 C173 1.497(15) .
C155 C156 1.38(2) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C162 1.306(17) .
N161 C166 1.32(2) .
C162 C163 1.393(19) .
C162 H162 0.9500 .
C163 C164 1.360(17) .
C163 H163 0.9500 .
C164 C165 1.379(19) .
C164 C175 1.461(18) .
C165 C166 1.37(2) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N172 1.330(14) .
C171 N176 1.339(16) .
N172 C173 1.332(14) .
C173 N174 1.318(16) .
N174 C175 1.346(15) .
C175 N176 1.348(16) .
N201 C206 1.319(17) .
N201 C202 1.35(2) .
C202 C203 1.385(19) .
C202 H202 0.9500 .
C203 C204 1.35(2) .
C203 H203 0.9500 .
C204 C205 1.377(19) .
C204 C231 1.482(13) .
C205 C206 1.397(15) .
C205 H205 0.9500 .
C206 H206 0.9500 .
N211 C212 1.343(15) .
N211 C216 1.350(16) .
C212 C213 1.360(17) .
C212 H212 0.9500 .
C213 C214 1.379(16) .
C213 H213 0.9500 .
C214 C215 1.391(15) .
C214 C233 1.479(14) .
C215 C216 1.374(15) .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 C226 1.338(15) .
N221 C222 1.366(14) .
N221 Zn6 2.047(10) 3
C222 C223 1.362(16) .
C222 H222 0.9500 .
C223 C224 1.399(15) .
C223 H223 0.9500 .
C224 C225 1.383(15) .
C224 C235 1.450(15) .
C225 C226 1.394(17) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 N232 1.322(14) .
C231 N236 1.334(15) .
N232 C233 1.344(13) .
C233 N234 1.335(14) .
N234 C235 1.364(13) .
C235 N236 1.342(13) .
N241 C242 1.339(16) .
N241 C246 1.339(17) .
C242 C243 1.360(16) .
C242 H242 0.9500 .
C243 C244 1.400(15) .
C243 H243 0.9500 .
C244 C245 1.410(16) .
C244 C271 1.461(16) .
C245 C246 1.371(19) .
C245 H245 0.9500 .
C246 H246 0.9500 .
N251 C252 1.339(16) .
N251 C256 1.367(18) .
C252 C253 1.390(16) .
C252 H252 0.9500 .
C253 C254 1.390(17) .
C253 H253 0.9500 .
C254 C255 1.360(17) .
C254 C273 1.468(14) .
C255 C256 1.384(18) .
C255 H255 0.9500 .
C256 H256 0.9500 .
N261 C262 1.326(18) .
N261 C266 1.326(16) .
N261 Zn1 2.095(10) 3_546
C262 C263 1.390(16) .
C262 H262 0.9500 .
C263 C264 1.385(16) .
C263 H263 0.9500 .
C264 C265 1.387(18) .
C264 C275 1.484(14) .
C265 C266 1.389(17) .
C265 H265 0.9500 .
C266 H266 0.9500 .
C271 N272 1.336(14) .
C271 N276 1.337(14) .
N272 C273 1.327(15) .
C273 N274 1.334(14) .
N274 C275 1.345(14) .
C275 N276 1.339(15) .
C301 C311 1.50(2) .
C301 C306 1.55(2) .
C301 C302 1.55(3) .
C301 H301 1.0000 .
C302 O315 1.46(2) .
C302 C303 1.49(2) .
C302 H302 1.0000 .
C303 C304 1.51(2) .
C303 H30A 0.9900 .
C303 H30B 0.9900 .
C304 C305 1.51(2) .
C304 H30C 0.9900 .
C304 H30D 0.9900 .
C305 C306 1.36(2) .
C305 C310 1.44(2) .
C306 C307 1.36(2) .
C307 C308 1.40(3) .
C307 H307 0.9500 .
C308 C309 1.39(2) .
C308 H308 0.9500 .
C309 C310 1.39(2) .
C309 H309 0.9500 .
C310 O316 1.360(18) .
C311 O312 1.206(17) .
C311 O313 1.361(18) .
O313 C314 1.42(2) .
C314 H31A 0.9800 .
C314 H31B 0.9800 .
C314 H31C 0.9800 .
O315 H315 0.8400 .
O316 C317 1.445(19) .
C317 H31D 0.9800 .
C317 H31E 0.9800 .
C317 H31F 0.9800 .
C401 C411 1.49(3) .
C401 C406 1.50(2) .
C401 C402 1.58(2) .
C401 H401 1.0000 .
C402 O415 1.40(2) .
C402 C403 1.57(3) .
C402 H402 1.0000 .
C403 C404 1.48(3) .
C403 H40A 0.9900 .
C403 H40B 0.9900 .
C404 C405 1.54(3) .
C404 H40C 0.9900 .
C404 H40D 0.9900 .
C405 C410 1.34(3) .
C405 C406 1.41(2) .
C406 C407 1.41(2) .
C407 C408 1.38(2) .
C407 H407 0.9500 .
C408 C409 1.41(3) .
C408 H408 0.9500 .
C409 C410 1.42(3) .
C409 H409 0.9500 .
C410 O416 1.36(2) .
C411 O412 1.17(2) .
C411 O413 1.32(2) .
O413 C414 1.45(2) .
O415 H415 0.8400 .
C414 H41A 0.9800 .
C414 H41B 0.9800 .
C414 H41C 0.9800 .
O416 C417 1.33(3) .
C417 H41D 0.9800 .
C417 H41E 0.9800 .
C417 H41F 0.9800 .
C501 C511 1.50(2) .
C501 C502 1.56(3) .
C501 C506 1.58(2) .
C501 H501 1.0000 .
C502 O515 1.44(2) .
C502 C503 1.45(3) .
C502 H502 1.0000 .
C503 C504 1.63(3) .
C503 H50A 0.9900 .
C503 H50B 0.9900 .
C504 C505 1.57(2) .
C504 H50C 0.9900 .
C504 H50D 0.9900 .
C505 C510 1.39(2) .
C505 C506 1.40(2) .
C506 C507 1.38(2) .
C507 C508 1.34(2) .
C507 H507 0.9500 .
C508 C509 1.40(2) .
C508 H508 0.9500 .
C509 C510 1.35(2) .
C509 H509 0.9500 .
C510 O516 1.369(19) .
C511 O512 1.207(18) .
C511 O513 1.296(17) .
O513 C514 1.45(2) .
C514 H51A 0.9800 .
C514 H51B 0.9800 .
C514 H51C 0.9800 .
O515 H515 0.8400 .
O516 C517 1.40(2) .
C517 H51D 0.9800 .
C517 H51E 0.9800 .
C517 H51F 0.9800 .
C701 C706 1.43(4) .
C701 C711 1.55(5) .
C701 C702 1.58(6) .
C701 H701 1.0000 .
C702 O715 1.32(6) .
C702 C703 1.52(5) .
C702 H702 1.0000 .
C703 C704 1.49(5) .
C703 H70A 0.9900 .
C703 H70B 0.9900 .
C704 C705 1.52(4) .
C704 H70C 0.9900 .
C704 H70D 0.9900 .
C705 C706 1.3900 .
C705 C710 1.3900 .
C706 C707 1.3900 .
C707 C708 1.3900 .
C707 H707 0.9500 .
C708 C709 1.3900 .
C708 H708 0.9500 .
C709 C710 1.3900 .
C709 H709 0.9500 .
C710 O716 1.43(3) .
C711 O712 0.98(6) .
C711 O713 1.34(6) .
O713 C714 1.51(5) .
C714 H71A 0.9800 .
C714 H71B 0.9800 .
C714 H71C 0.9800 .
O715 H715 0.8400 .
O716 C717 1.44(4) .
C717 H71D 0.9800 .
C717 H71E 0.9800 .
C717 H71F 0.9800 .
C601 C606 1.43(4) .
C601 C611 1.54(5) .
C601 C602 1.59(6) .
C601 H601 1.0000 .
C602 O615 1.33(6) .
C602 C603 1.50(4) .
C602 H602 1.0000 .
C603 C604 1.48(5) .
C603 H60A 0.9900 .
C603 H60B 0.9900 .
C604 C605 1.51(4) .
C604 H60C 0.9900 .
C604 H60D 0.9900 .
C605 C606 1.3900 .
C605 C610 1.3900 .
C606 C607 1.3900 .
C607 C608 1.3900 .
C607 H607 0.9500 .
C608 C609 1.3900 .
C608 H608 0.9500 .
C609 C610 1.3900 .
C609 H609 0.9500 .
C610 O616 1.44(3) .
C611 O612 0.99(6) .
C611 O613 1.35(6) .
O613 C614 1.52(6) .
C614 H61A 0.9800 .
C614 H61B 0.9800 .
C614 H61C 0.9800 .
O615 H615 0.8400 .
O616 C617 1.44(3) .
C617 H61D 0.9800 .
C617 H61E 0.9800 .
C617 H61F 0.9800 .
C801 C802 1.56(4) .
C801 C806 1.58(3) .
C801 C811 1.59(3) .
C801 O815 1.86(13) .
C802 O815 1.43(3) .
C802 C803 1.48(4) .
C802 H802 1.0000 .
C803 C804 1.53(3) .
C803 H80A 0.9900 .
C803 H80B 0.9900 .
C804 C805 1.51(3) .
C804 H80C 0.9900 .
C804 H80D 0.9900 .
C805 C806 1.36(3) .
C805 C810 1.42(3) .
C806 C807 1.34(3) .
C807 C808 1.41(4) .
C807 H807 0.9500 .
C808 C809 1.40(4) .
C808 H808 0.9500 .
C809 C810 1.41(3) .
C809 H809 0.9500 .
C810 O816 1.43(3) .
C811 O812 1.27(3) .
C811 O813 1.37(3) .
O812 O813 1.66(16) .
O813 C814 1.43(3) .
C814 H81A 0.9800 .
C814 H81B 0.9800 .
C814 H81C 0.9800 .
O816 C817 1.44(3) .
C817 H81D 0.9800 .
C817 H81E 0.9800 .
C817 H81F 0.9800 .
C90A C95A 1.54(2) .
C90A C91A 1.56(2) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.52(2) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A C93A 1.52(2) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C93A C94A 1.52(3) .
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 1.55(3) .
C90B C91B 1.56(3) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C91B C92B 1.52(3) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C92B C93B 1.53(3) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C93B C94B 1.54(3) .
C93B H93C 0.9900 .
C93B H93D 0.9900 .
C94B C95B 1.55(3) .
C94B H94C 0.9900 .
C94B H94D 0.9900 .
C95B H95C 0.9900 .
C95B H95D 0.9900 .
C90C C91C 1.53(3) .
C90C C95C 1.53(3) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C91C C92C 1.54(3) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
C92C C93C 1.53(3) .
C92C H92E 0.9900 .
C92C H92F 0.9900 .
C93C C94C 1.50(3) .
C93C H93E 0.9900 .
C93C H93F 0.9900 .
C94C C95C 1.52(3) .
C94C H94E 0.9900 .
C94C H94F 0.9900 .
C95C H95E 0.9900 .
C95C H95F 0.9900 .
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(2) .
Zn1 N101 C102 C103 178.4(9) .
N101 C102 C103 C104 -1.6(19) .
C102 C103 C104 C105 6(2) .
C102 C103 C104 C131 -176.5(11) .
C103 C104 C105 C106 -8(3) .
C131 C104 C105 C106 174.2(17) .
C102 N101 C106 C105 -2(3) .
Zn1 N101 C106 C105 179.0(18) .
C104 C105 C106 N101 6(3) .
C116 N111 C112 C113 1.0(19) .
Zn2 N111 C112 C113 -171.2(10) .
N111 C112 C113 C114 1(2) .
C112 C113 C114 C115 -2.8(18) .
C112 C113 C114 C133 176.5(11) .
C113 C114 C115 C116 3.3(18) .
C133 C114 C115 C116 -175.9(11) .
C112 N111 C116 C115 0(2) .
Zn2 N111 C116 C115 171.6(10) .
C114 C115 C116 N111 -2(2) .
C126 N121 C122 C123 3.0(19) .
Zn4 N121 C122 C123 -172.6(8) 3_455
N121 C122 C123 C124 -1.9(17) .
C122 C123 C124 C125 2.2(18) .
C122 C123 C124 C135 176.4(10) .
C123 C124 C125 C126 -4(2) .
C135 C124 C125 C126 -178.2(15) .
C122 N121 C126 C125 -5(3) .
Zn4 N121 C126 C125 171.3(15) 3_455
C124 C125 C126 N121 5(3) .
C103 C104 C131 N132 -3.7(18) .
C105 C104 C131 N132 173.9(14) .
C103 C104 C131 N136 176.3(11) .
C105 C104 C131 N136 -6.0(19) .
N136 C131 N132 C133 2.8(17) .
C104 C131 N132 C133 -177.2(10) .
C131 N132 C133 N134 -3.6(16) .
C131 N132 C133 C114 175.6(10) .
C113 C114 C133 N134 4.2(17) .
C115 C114 C133 N134 -176.6(11) .
C113 C114 C133 N132 -175.1(11) .
C115 C114 C133 N132 4.2(16) .
N132 C133 N134 C135 0.8(17) .
C114 C133 N134 C135 -178.4(10) .
C133 N134 C135 N136 3.4(16) .
C133 N134 C135 C124 -176.1(10) .
C123 C124 C135 N134 17.3(17) .
C125 C124 C135 N134 -168.4(12) .
C123 C124 C135 N136 -162.3(11) .
C125 C124 C135 N136 12.0(17) .
N134 C135 N136 C131 -4.2(16) .
C124 C135 N136 C131 175.4(10) .
N132 C131 N136 C135 0.8(17) .
C104 C131 N136 C135 -179.2(10) .
C146 N141 C142 C143 -4(2) .
Zn2 N141 C142 C143 178.2(9) .
N141 C142 C143 C144 0.0(19) .
C142 C143 C144 C145 2.8(19) .
C142 C143 C144 C171 -179.4(11) .
C143 C144 C145 C146 -1(2) .
C171 C144 C145 C146 -179.3(14) .
C142 N141 C146 C145 5(3) .
Zn2 N141 C146 C145 -176.6(15) .
C144 C145 C146 N141 -3(3) .
C156 N151 C152 C153 -0.4(18) .
Zn3 N151 C152 C153 -174.8(9) .
N151 C152 C153 C154 -1.4(18) .
C152 C153 C154 C155 2.9(17) .
C152 C153 C154 C173 -178.8(10) .
C153 C154 C155 C156 -3(2) .
C173 C154 C155 C156 179.1(12) .
C152 N151 C156 C155 1(2) .
Zn3 N151 C156 C155 175.4(13) .
C154 C155 C156 N151 1(2) .
C166 N161 C162 C163 3(2) .
Zn4 N161 C162 C163 177.8(10) .
N161 C162 C163 C164 0(2) .
C162 C163 C164 C165 -2(2) .
C162 C163 C164 C175 178.6(12) .
C163 C164 C165 C166 1(3) .
C175 C164 C165 C166 -179.6(18) .
C162 N161 C166 C165 -4(3) .
Zn4 N161 C166 C165 -179.0(19) .
C164 C165 C166 N161 2(4) .
C143 C144 C171 N172 -25.8(15) .
C145 C144 C171 N172 152.1(12) .
C143 C144 C171 N176 156.4(11) .
C145 C144 C171 N176 -25.7(16) .
N176 C171 N172 C173 2.7(15) .
C144 C171 N172 C173 -174.9(9) .
C171 N172 C173 N174 -3.9(15) .
C171 N172 C173 C154 173.6(9) .
C153 C154 C173 N174 165.1(10) .
C155 C154 C173 N174 -16.5(15) .
C153 C154 C173 N172 -12.6(14) .
C155 C154 C173 N172 165.7(11) .
N172 C173 N174 C175 0.5(15) .
C154 C173 N174 C175 -177.1(9) .
C173 N174 C175 N176 4.7(15) .
C173 N174 C175 C164 -178.8(10) .
C163 C164 C175 N174 30.4(17) .
C165 C164 C175 N174 -149.4(15) .
C163 C164 C175 N176 -152.9(12) .
C165 C164 C175 N176 27.3(19) .
N172 C171 N176 C175 1.8(16) .
C144 C171 N176 C175 179.4(9) .
N174 C175 N176 C171 -5.7(15) .
C164 C175 N176 C171 177.7(10) .
C206 N201 C202 C203 -11(3) .
Zn3 N201 C202 C203 173.6(17) .
N201 C202 C203 C204 13(4) .
C202 C203 C204 C205 -8(3) .
C202 C203 C204 C231 174(2) .
C203 C204 C205 C206 1(2) .
C231 C204 C205 C206 179.4(12) .
C202 N201 C206 C205 5(2) .
Zn3 N201 C206 C205 179.8(10) .
C204 C205 C206 N201 0(2) .
C216 N211 C212 C213 -0.4(18) .
Zn5 N211 C212 C213 -177.1(10) .
N211 C212 C213 C214 1(2) .
C212 C213 C214 C215 -0.6(18) .
C212 C213 C214 C233 176.9(12) .
C213 C214 C215 C216 -0.2(17) .
C233 C214 C215 C216 -177.7(10) .
C212 N211 C216 C215 -0.5(17) .
Zn5 N211 C216 C215 176.2(9) .
C214 C215 C216 N211 0.8(18) .
C226 N221 C222 C223 1.6(19) .
Zn6 N221 C222 C223 -176.0(9) 3
N221 C222 C223 C224 -1.4(19) .
C222 C223 C224 C225 -0.4(18) .
C222 C223 C224 C235 178.2(11) .
C223 C224 C225 C226 1.9(18) .
C235 C224 C225 C226 -176.6(11) .
C222 N221 C226 C225 0(2) .
Zn6 N221 C226 C225 177.6(10) 3
C224 C225 C226 N221 -2(2) .
C203 C204 C231 N232 13(2) .
C205 C204 C231 N232 -165.1(12) .
C203 C204 C231 N236 -168.3(17) .
C205 C204 C231 N236 13.8(18) .
N236 C231 N232 C233 -2.7(17) .
C204 C231 N232 C233 176.1(11) .
C231 N232 C233 N234 6.2(17) .
C231 N232 C233 C214 -174.4(10) .
C213 C214 C233 N234 179.5(10) .
C215 C214 C233 N234 -3.0(17) .
C213 C214 C233 N232 0.0(16) .
C215 C214 C233 N232 177.5(10) .
N232 C233 N234 C235 -4.0(16) .
C214 C233 N234 C235 176.6(9) .
C233 N234 C235 N236 -1.9(15) .
C233 N234 C235 C224 176.1(9) .
C225 C224 C235 N236 177.9(11) .
C223 C224 C235 N236 -0.6(15) .
C225 C224 C235 N234 -0.3(16) .
C223 C224 C235 N234 -178.7(10) .
N232 C231 N236 C235 -2.5(17) .
C204 C231 N236 C235 178.7(10) .
N234 C235 N236 C231 4.9(15) .
C224 C235 N236 C231 -173.1(9) .
C246 N241 C242 C243 0.1(18) .
Zn5 N241 C242 C243 -175.5(8) .
N241 C242 C243 C244 -2.0(17) .
C242 C243 C244 C245 0.9(15) .
C242 C243 C244 C271 -178.2(10) .
C243 C244 C245 C246 1.8(18) .
C271 C244 C245 C246 -179.1(12) .
C242 N241 C246 C245 3(2) .
Zn5 N241 C246 C245 178.9(11) .
C244 C245 C246 N241 -4(2) .
C256 N251 C252 C253 2(2) .
Zn6 N251 C252 C253 -178.5(9) .
N251 C252 C253 C254 1(2) .
C252 C253 C254 C255 -5.0(19) .
C252 C253 C254 C273 -178.3(11) .
C253 C254 C255 C256 6(2) .
C273 C254 C255 C256 179.0(14) .
C252 N251 C256 C255 -1(2) .
Zn6 N251 C256 C255 179.1(13) .
C254 C255 C256 N251 -3(3) .
C266 N261 C262 C263 -0.1(19) .
Zn1 N261 C262 C263 -177.3(10) 3_546
N261 C262 C263 C264 1(2) .
C262 C263 C264 C265 -1.5(18) .
C262 C263 C264 C275 -179.5(11) .
C263 C264 C265 C266 1.7(17) .
C275 C264 C265 C266 179.7(10) .
C262 N261 C266 C265 0.3(18) .
Zn1 N261 C266 C265 177.4(8) 3_546
C264 C265 C266 N261 -1.1(17) .
C243 C244 C271 N272 163.8(9) .
C245 C244 C271 N272 -15.2(15) .
C243 C244 C271 N276 -15.0(14) .
C245 C244 C271 N276 165.9(10) .
N276 C271 N272 C273 2.7(15) .
C244 C271 N272 C273 -176.0(9) .
C271 N272 C273 N274 1.7(15) .
C271 N272 C273 C254 -179.0(9) .
C255 C254 C273 N272 30.8(16) .
C253 C254 C273 N272 -156.1(11) .
C255 C254 C273 N274 -149.8(13) .
C253 C254 C273 N274 23.3(15) .
N272 C273 N274 C275 -5.2(15) .
C254 C273 N274 C275 175.4(9) .
C273 N274 C275 N276 5.2(14) .
C273 N274 C275 C264 -172.8(8) .
C263 C264 C275 N276 11.6(15) .
C265 C264 C275 N276 -166.4(10) .
C263 C264 C275 N274 -170.2(10) .
C265 C264 C275 N274 11.8(14) .
N272 C271 N276 C275 -2.7(15) .
C244 C271 N276 C275 176.0(9) .
N274 C275 N276 C271 -1.6(14) .
C264 C275 N276 C271 176.4(9) .
C311 C301 C302 O315 -48.1(15) .
C306 C301 C302 O315 -169.0(11) .
C311 C301 C302 C303 74.8(17) .
C306 C301 C302 C303 -46.0(17) .
O315 C302 C303 C304 179.4(13) .
C301 C302 C303 C304 61.3(17) .
C302 C303 C304 C305 -45.5(16) .
C303 C304 C305 C306 18.8(18) .
C303 C304 C305 C310 -164.9(11) .
C310 C305 C306 C307 -1.0(19) .
C304 C305 C306 C307 175.3(13) .
C310 C305 C306 C301 177.8(11) .
C304 C305 C306 C301 -6.0(19) .
C311 C301 C306 C307 74.9(16) .
C302 C301 C306 C307 -162.6(12) .
C311 C301 C306 C305 -103.9(15) .
C302 C301 C306 C305 18.7(16) .
C305 C306 C307 C308 1(2) .
C301 C306 C307 C308 -178.0(13) .
C306 C307 C308 C309 0(2) .
C307 C308 C309 C310 0(2) .
C308 C309 C310 O316 -179.7(13) .
C308 C309 C310 C305 0(2) .
C306 C305 C310 O316 -179.6(11) .
C304 C305 C310 O316 3.8(16) .
C306 C305 C310 C309 0.4(18) .
C304 C305 C310 C309 -176.1(12) .
C306 C301 C311 O312 56(2) .
C302 C301 C311 O312 -66(2) .
C306 C301 C311 O313 -122.6(13) .
C302 C301 C311 O313 115.1(14) .
O312 C311 O313 C314 2(2) .
C301 C311 O313 C314 -178.7(14) .
C309 C310 O316 C317 -2.3(19) .
C305 C310 O316 C317 177.8(12) .
C411 C401 C402 O415 58.7(19) .
C406 C401 C402 O415 -67.1(19) .
C411 C401 C402 C403 178.6(14) .
C406 C401 C402 C403 52.8(17) .
O415 C402 C403 C404 55(2) .
C401 C402 C403 C404 -68.4(18) .
C402 C403 C404 C405 49(2) .
C403 C404 C405 C410 166.7(18) .
C403 C404 C405 C406 -17(2) .
C410 C405 C406 C407 -3(2) .
C404 C405 C406 C407 -179.1(15) .
C410 C405 C406 C401 -180.0(16) .
C404 C405 C406 C401 4(2) .
C411 C401 C406 C405 -149.2(15) .
C402 C401 C406 C405 -23(2) .
C411 C401 C406 C407 33.7(19) .
C402 C401 C406 C407 160.0(13) .
C405 C406 C407 C408 2(2) .
C401 C406 C407 C408 179.6(14) .
C406 C407 C408 C409 0(2) .
C407 C408 C409 C410 -1(2) .
C406 C405 C410 O416 -175.4(19) .
C404 C405 C410 O416 1(3) .
C406 C405 C410 C409 1(3) .
C404 C405 C410 C409 177.6(17) .
C408 C409 C410 C405 1(3) .
C408 C409 C410 O416 177.5(19) .
C406 C401 C411 O412 -118(2) .
C402 C401 C411 O412 117(2) .
C406 C401 C411 O413 63(2) .
C402 C401 C411 O413 -62(2) .
O412 C411 O413 C414 2(3) .
C401 C411 O413 C414 -178.7(16) .
C405 C410 O416 C417 -176(4) .
C409 C410 O416 C417 7(5) .
C511 C501 C502 O515 -48(2) .
C506 C501 C502 O515 -172.6(14) .
C511 C501 C502 C503 74(2) .
C506 C501 C502 C503 -51(2) .
O515 C502 C503 C504 -175.0(19) .
C501 C502 C503 C504 69(2) .
C502 C503 C504 C505 -51(2) .
C503 C504 C505 C510 -161.9(17) .
C503 C504 C505 C506 16(2) .
C510 C505 C506 C507 -2(2) .
C504 C505 C506 C507 179.4(16) .
C510 C505 C506 C501 176.6(14) .
C504 C505 C506 C501 -2(2) .
C511 C501 C506 C507 71.1(17) .
C502 C501 C506 C507 -163.7(15) .
C511 C501 C506 C505 -107.9(16) .
C502 C501 C506 C505 17(2) .
C505 C506 C507 C508 0(2) .
C501 C506 C507 C508 -178.6(15) .
C506 C507 C508 C509 2(3) .
C507 C508 C509 C510 -3(3) .
C508 C509 C510 O516 -178.9(16) .
C508 C509 C510 C505 1(3) .
C506 C505 C510 C509 2(2) .
C504 C505 C510 C509 -179.8(17) .
C506 C505 C510 O516 -178.6(14) .
C504 C505 C510 O516 0(2) .
C502 C501 C511 O512 -77(2) .
C506 C501 C511 O512 48(2) .
C502 C501 C511 O513 102.8(17) .
C506 C501 C511 O513 -132.5(15) .
O512 C511 O513 C514 0(3) .
C501 C511 O513 C514 179.7(16) .
C509 C510 O516 C517 -4(3) .
C505 C510 O516 C517 176.5(16) .
C706 C701 C702 O715 -84(5) .
C711 C701 C702 O715 37(6) .
C706 C701 C702 C703 43(4) .
C711 C701 C702 C703 164(4) .
O715 C702 C703 C704 58(6) .
C701 C702 C703 C704 -65(5) .
C702 C703 C704 C705 53(5) .
C703 C704 C705 C706 -17(5) .
C703 C704 C705 C710 156(3) .
C710 C705 C706 C707 0.0 .
C704 C705 C706 C707 172(3) .
C710 C705 C706 C701 -177(3) .
C704 C705 C706 C701 -4(4) .
C711 C701 C706 C705 -131(3) .
C702 C701 C706 C705 -10(4) .
C711 C701 C706 C707 53(4) .
C702 C701 C706 C707 173(3) .
C705 C706 C707 C708 0.0 .
C701 C706 C707 C708 177(3) .
C706 C707 C708 C709 0.0 .
C707 C708 C709 C710 0.0 .
C708 C709 C710 C705 0.0 .
C708 C709 C710 O716 174(4) .
C706 C705 C710 C709 0.0 .
C704 C705 C710 C709 -173(3) .
C706 C705 C710 O716 -175(3) .
C704 C705 C710 O716 12(4) .
C706 C701 C711 O712 34(7) .
C702 C701 C711 O712 -93(6) .
C706 C701 C711 O713 -145(3) .
C702 C701 C711 O713 88(4) .
O712 C711 O713 C714 3(5) .
C701 C711 O713 C714 -178(4) .
C709 C710 O716 C717 61(9) .
C705 C710 O716 C717 -124(8) .
C606 C601 C602 O615 -179(4) .
C611 C601 C602 O615 -57(5) .
C606 C601 C602 C603 -48(4) .
C611 C601 C602 C603 74(4) .
O615 C602 C603 C604 178(5) .
C601 C602 C603 C604 53(6) .
C602 C603 C604 C605 -27(7) .
C603 C604 C605 C606 -12(6) .
C603 C604 C605 C610 -178(4) .
C610 C605 C606 C607 0.0 .
C604 C605 C606 C607 -166(4) .
C610 C605 C606 C601 -179(3) .
C604 C605 C606 C601 15(4) .
C611 C601 C606 C605 -103(4) .
C602 C601 C606 C605 17(4) .
C611 C601 C606 C607 78(4) .
C602 C601 C606 C607 -161(3) .
C605 C606 C607 C608 0.0 .
C601 C606 C607 C608 179(3) .
C606 C607 C608 C609 0.0 .
C607 C608 C609 C610 0.0 .
C608 C609 C610 C605 0.0 .
C608 C609 C610 O616 180(4) .
C606 C605 C610 C609 0.0 .
C604 C605 C610 C609 167(4) .
C606 C605 C610 O616 -180(4) .
C604 C605 C610 O616 -12(4) .
C606 C601 C611 O612 44(9) .
C602 C601 C611 O612 -82(9) .
C606 C601 C611 O613 -131(4) .
C602 C601 C611 O613 103(4) .
O612 C611 O613 C614 17(9) .
C601 C611 O613 C614 -167(4) .
C609 C610 O616 C617 135(9) .
C605 C610 O616 C617 -46(10) .
C806 C801 C802 O815 98(6) .
C811 C801 C802 O815 -109(10) .
C806 C801 C802 C803 -31(9) .
C811 C801 C802 C803 122(9) .
O815 C801 C802 C803 -129(10) .
O815 C802 C803 C804 -122(9) .
C801 C802 C803 C804 -29(9) .
C802 C803 C804 C805 68(7) .
C803 C804 C805 C806 -41(6) .
C803 C804 C805 C810 139(6) .
C810 C805 C806 C807 -10(4) .
C804 C805 C806 C807 170(4) .
C810 C805 C806 C801 159(5) .
C804 C805 C806 C801 -22(5) .
C802 C801 C806 C807 -131(6) .
C811 C801 C806 C807 78(10) .
O815 C801 C806 C807 -81(5) .
C802 C801 C806 C805 60(6) .
C811 C801 C806 C805 -91(10) .
O815 C801 C806 C805 110(5) .
C805 C806 C807 C808 -2(8) .
C801 C806 C807 C808 -170(8) .
C806 C807 C808 C809 19(13) .
C807 C808 C809 C810 -24(16) .
C808 C809 C810 C805 12(13) .
C808 C809 C810 O816 152(10) .
C806 C805 C810 C809 5(9) .
C804 C805 C810 C809 -175(8) .
C806 C805 C810 O816 -133(8) .
C804 C805 C810 O816 47(9) .
C802 C801 C811 O812 54(41) .
C806 C801 C811 O812 -159(34) .
O815 C801 C811 O812 -3(42) .
C802 C801 C811 O813 -143(10) .
C806 C801 C811 O813 5(17) .
O815 C801 C811 O813 160(9) .
C801 C811 O812 O813 166(42) .
O812 C811 O813 C814 60(18) .
C801 C811 O813 C814 -115(15) .
C801 C811 O813 O812 -175(15) .
C811 O812 O813 C814 -149(13) .
C803 C802 O815 C801 110(7) .
C806 C801 O815 C802 -97(5) .
C811 C801 O815 C802 103(10) .
C809 C810 O816 C817 105(32) .
C805 C810 O816 C817 -116(31) .
C95A C90A C91A C92A 65(3) .
C90A C91A C92A C93A -53(4) .
C91A C92A C93A C94A 38(5) .
C92A C93A C94A C95A -38(6) .
C93A C94A C95A C90A 53(5) .
C91A C90A C95A C94A -65(3) .
C95B C90B C91B C92B -48(6) .
C90B C91B C92B C93B -23(6) .
C91B C92B C93B C94B 72(6) .
C92B C93B C94B C95B -35(7) .
C91B C90B C95B C94B 85(5) .
C93B C94B C95B C90B -37(6) .
C95C C90C C91C C92C -64(8) .
C90C C91C C92C C93C 36(10) .
C91C C92C C93C C94C 14(11) .
C92C C93C C94C C95C -39(10) .
C93C C94C C95C C90C 10(9) .
C91C C90C C95C C94C 40(8) .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.0514 -5.0540 -14.7580 0.0256 0.9996 -0.0091
1.0230 8.9984 -3.0013 -0.3952 -0.3950 -0.7760
-1.0002 -1.0016 -19.0061 -0.3605 0.8595 -0.3012
17.0250 6.0037 -4.9934 -0.8410 -0.4317 -0.1750
2.9788 -8.9969 6.0042 0.3372 0.1993 0.9304
17.0256 6.0034 -8.9946 -0.9305 -0.2663 -0.2507
10.0225 6.0008 -15.0000 -0.8458 0.1073 -0.5352
19.0177 2.0044 -13.9947 -0.9728 0.1275 0.0341
16.9993 -4.9948 -12.9947 -0.6571 0.5118 0.5826
-16.0098 -1.0056 -11.0114 0.2872 0.7972 -0.5163
-2.9848 5.9968 -15.0066 -0.4395 0.3400 -0.8528
-13.0077 0.9973 18.9990 0.7981 -0.6088 -0.0409
11.9866 -7.9945 4.0081 -0.0218 0.0652 1.0298
-20.6885 -4.2298 7.7460 0.9586 0.2846 -0.0091
12.5559 -0.7692 -19.0968 -0.7937 0.6083 0.0091
13.9952 -5.9956 -12.9962 -0.5303 0.6212 0.5919
3.3353 -0.3017 -20.1816 -0.5453 0.7917 -0.2754
5.7830 -0.6293 17.9598 0.2414 -0.8109 0.5331
-14.0429 -5.4240 13.9506 0.9290 -0.0242 0.3694
-2.9785 8.9967 -8.0048 -0.3819 -0.1166 -0.9682
7.9836 -8.9964 -6.9971 -0.1097 0.6475 0.8067
