#------------------------------------------------------------------------------
#$Date: 2019-11-02 06:56:43 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/76/4127675.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_4127675
loop_
_publ_author_name
'Touge, Taichiro'
'Sakaguchi, Kazuhiko'
'Tamaki, Nao'
'Nara, Hideki'
'Yokozawa, Tohru'
'Matsumura, Kazuhiko'
'Kayaki, Yoshihito'
_publ_section_title
;
 Multiple Absolute Stereocontrol in Cascade Lactone Formation via Dynamic
 Kinetic Resolution Driven by the Asymmetric Transfer Hydrogenation of
 Keto Acids with Oxo-Tethered Ruthenium Catalysts.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16354
_journal_page_last               16361
_journal_paper_doi               10.1021/jacs.9b07297
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C72 H48 N24 Zn6 I12 2(C13 H12 O2) (C6 H12)'
_chemical_formula_sum            'C104 H84 I12 N24 O4 Zn6'
_chemical_formula_weight         3648.97
_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-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.1430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.2700(3)
_cell_length_b                   14.50280(10)
_cell_length_c                   34.6393(3)
_cell_measurement_reflns_used    57240
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.2350
_cell_measurement_theta_min      2.5780
_cell_volume                     17213.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_molecular_graphics    'shelXle (Hubschele et al., 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  "'XtaLAB Synergy, Dualflex, HyPix"
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            171259
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.501
_diffrn_reflns_theta_min         2.488
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    18.147
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
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            'light yellow'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       prism
_exptl_crystal_F_000             6896
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.099
_refine_diff_density_max         1.339
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.274
_refine_ls_abs_structure_details
;
 Flack x determined using 13084 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1425
_refine_ls_number_reflns         35636
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0798
_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)+(0.1863P)²+6.2521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2317
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                31979
_reflns_number_total             35636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b07297_si_012.cif
_cod_data_source_block           exp_78
_cod_database_code               4127675
_shelx_shelxl_version_number     2018/3
_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.
;
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
Zn21 Zn 0.33646(5) 0.36853(12) 0.98413(5) 0.0671(4) Uani 1 1 d . . . . .
I004 I 0.26859(2) 0.75941(7) 0.45445(3) 0.0744(2) Uani 1 1 d . . . . .
I005 I 0.37737(3) 0.69397(9) 0.55227(3) 0.0883(3) Uani 1 1 d . . . . .
Zn0E Zn 0.60584(4) 0.44002(13) 0.31470(5) 0.0687(4) Uani 1 1 d . . . . .
Zn0F Zn 0.33112(5) 0.66386(12) 0.48027(5) 0.0669(4) Uani 1 1 d . . . . .
Zn0G Zn 0.60698(4) 0.58907(13) 0.81217(5) 0.0673(4) Uani 1 1 d . . . . .
Zn0H Zn 0.36294(6) -0.10281(13) 0.67824(5) 0.0793(5) Uani 1 1 d . . . . .
N00J N 0.4062(3) 0.7886(7) 0.3273(3) 0.066(2) Uani 1 1 d . . . . .
N00K N 0.1518(3) 0.0001(7) 0.3604(3) 0.063(2) Uani 1 1 d . . . . .
N00L N 0.2670(3) 0.0674(7) 0.4826(3) 0.0613(19) Uani 1 1 d . . . . .
C00M C 0.8127(3) 0.4731(9) 1.0510(4) 0.065(2) Uani 1 1 d . . . . .
N00N N 0.3184(3) 0.5251(7) 0.4752(3) 0.064(2) Uani 1 1 d . . . . .
N00O N 0.4570(2) 0.2746(8) 0.7989(3) 0.064(2) Uani 1 1 d . . . . .
N00P N 0.4506(3) 0.6687(7) 0.3545(3) 0.064(2) Uani 1 1 d . . . . .
N00Q N 0.2586(3) 0.2064(7) 0.4444(3) 0.063(2) Uani 1 1 d . . . . .
C00R C 0.5008(3) 0.4046(8) 0.8219(3) 0.058(2) Uani 1 1 d . . . . .
C00S C 0.4258(3) 0.8048(8) 0.3009(4) 0.062(2) Uani 1 1 d . . . . .
C00T C 0.7879(3) 0.2889(8) 0.9777(4) 0.063(2) Uani 1 1 d . . . . .
C00U C 0.2158(3) 0.0754(8) 0.4183(3) 0.061(2) Uani 1 1 d . . . . .
C00V C 0.2036(4) -0.0111(9) 0.4228(4) 0.068(3) Uani 1 1 d . . . . .
H00V H 0.217438 -0.046352 0.446182 0.082 Uiso 1 1 calc R U . . .
N00W N 0.8075(3) 0.3344(7) 1.0106(3) 0.064(2) Uani 1 1 d . . . . .
C00X C 0.2875(4) 0.4915(10) 0.4462(4) 0.071(3) Uani 1 1 d . . . . .
H00X H 0.271326 0.532658 0.426459 0.086 Uiso 1 1 calc R U . . .
C00Y C 0.4689(3) 0.3462(9) 0.8260(3) 0.061(2) Uani 1 1 d . . . . .
C00Z C 0.3141(4) -0.0396(8) 0.5512(4) 0.066(2) Uani 1 1 d . . . . .
H00Z H 0.301954 -0.074841 0.527277 0.079 Uiso 1 1 calc R U . . .
C010 C 0.8411(5) 0.0653(11) 1.0064(4) 0.081(3) Uani 1 1 d . . . . .
H010 H 0.862983 0.042586 1.027702 0.098 Uiso 1 1 calc R U . . .
N011 N 0.5602(3) 0.5209(8) 0.3177(3) 0.068(2) Uani 1 1 d . . . . .
N012 N 0.8211(3) 0.0079(7) 0.9777(3) 0.067(2) Uani 1 1 d . . . . .
C013 C 0.4123(3) 0.1492(9) 0.7728(3) 0.062(2) Uani 1 1 d . . . . .
N014 N 0.3589(3) 0.6778(8) 0.4381(3) 0.068(2) Uani 1 1 d . . . . .
N015 N 0.3465(3) -0.0350(7) 0.6228(3) 0.069(2) Uani 1 1 d . . . . .
N016 N 0.7582(3) 0.3199(7) 0.9465(3) 0.063(2) Uani 1 1 d . . . . .
C017 C 0.3344(4) 0.3719(9) 0.5038(4) 0.074(3) Uani 1 1 d . . . . .
H017 H 0.351683 0.331667 0.522990 0.088 Uiso 1 1 calc R U . . .
N018 N 0.5612(3) 0.5105(8) 0.8157(3) 0.064(2) Uani 1 1 d . . . . .
C019 C 0.5379(3) 0.5682(10) 0.2858(4) 0.069(3) Uani 1 1 d . . . . .
H019 H 0.543379 0.564201 0.260831 0.083 Uiso 1 1 calc R U . . .
N01A N 0.7664(3) 0.4625(7) 0.9828(3) 0.066(2) Uani 1 1 d . . . . .
C01B C 0.2778(4) 0.3980(9) 0.4435(4) 0.070(3) Uani 1 1 d . . . . .
H01B H 0.256297 0.375176 0.421679 0.084 Uiso 1 1 calc R U . . .
C01C C 0.7483(3) 0.4089(8) 0.9507(3) 0.062(2) Uani 1 1 d . . . . .
C01D C 0.8303(5) 0.4252(9) 1.0862(4) 0.080(4) Uani 1 1 d . . . . .
H01D H 0.832541 0.359972 1.085878 0.097 Uiso 1 1 calc R U . . .
N01E N 0.3837(3) 0.0060(8) 0.7181(3) 0.071(2) Uani 1 1 d . . . . .
C01F C 0.4353(4) 0.1117(12) 0.7516(4) 0.076(3) Uani 1 1 d . . . . .
H01F H 0.460452 0.135670 0.754708 0.092 Uiso 1 1 calc R U . . .
C01G C 0.1718(4) -0.0477(9) 0.3943(4) 0.069(3) Uani 1 1 d . . . . .
H01G H 0.163521 -0.108061 0.398206 0.083 Uiso 1 1 calc R U . . .
N01H N 0.4560(2) 0.7555(7) 0.2986(3) 0.0592(18) Uani 1 1 d . . . . .
N01I N 0.4535(3) 0.3644(8) 0.8554(3) 0.064(2) Uani 1 1 d . . . . .
C01J C 0.7951(3) 0.4214(8) 1.0128(4) 0.061(2) Uani 1 1 d . . . . .
C01K C 0.3005(3) 0.3392(8) 0.4736(4) 0.061(2) Uani 1 1 d . . . . .
N01L N 0.3097(3) 0.1933(7) 0.5090(3) 0.0611(19) Uani 1 1 d . . . . .
N01M N 0.3856(4) 1.0301(8) 0.2195(3) 0.082(3) Uani 1 1 d . . . . .
C01N C 0.5075(3) 0.6223(9) 0.2870(3) 0.062(2) Uani 1 1 d . . . . .
H01N H 0.492509 0.655472 0.263465 0.074 Uiso 1 1 calc R U . . .
C01O C 0.2495(3) 0.1195(8) 0.4501(3) 0.058(2) Uani 1 1 d . . . . .
C01Q C 0.5094(3) 0.4058(10) 0.7869(4) 0.069(3) Uani 1 1 d . . . . .
H01Q H 0.494127 0.371024 0.763961 0.083 Uiso 1 1 calc R U . . .
C01R C 0.6923(4) 0.4009(9) 0.8856(4) 0.070(3) Uani 1 1 d . . . . .
H01R H 0.697597 0.337492 0.882899 0.084 Uiso 1 1 calc R U . . .
C01S C 0.4204(3) 0.7235(8) 0.3530(3) 0.061(2) Uani 1 1 d . . . . .
C01T C 0.1639(4) 0.0867(9) 0.3555(4) 0.074(3) Uani 1 1 d . . . . .
H01T H 0.149705 0.120068 0.331668 0.088 Uiso 1 1 calc R U . . .
N01U N 0.3676(3) 0.3522(8) 0.9440(3) 0.072(2) Uani 1 1 d . . . . .
N01V N 0.8446(4) 0.5677(7) 1.1242(3) 0.075(3) Uani 1 1 d . . . . .
C01W C 0.5534(4) 0.5080(14) 0.8500(4) 0.087(4) Uani 1 1 d . . . . .
H01W H 0.569113 0.543138 0.872557 0.105 Uiso 1 1 calc R U . . .
C01X C 0.3300(4) -0.0816(9) 0.5882(4) 0.074(3) Uani 1 1 d . . . . .
H01X H 0.329354 -0.147052 0.589309 0.089 Uiso 1 1 calc R U . . .
C01Y C 0.4663(3) 0.6870(9) 0.3256(3) 0.062(2) Uani 1 1 d . . . . .
C01Z C 0.4203(5) 0.9935(11) 0.2240(4) 0.083(4) Uani 1 1 d . . . . .
H01Z H 0.435522 1.017928 0.208786 0.100 Uiso 1 1 calc R U . A 1
C020 C 0.4099(6) 0.6372(18) 0.4117(7) 0.122(8) Uani 1 1 d . . . . .
H020 H 0.432815 0.602101 0.415074 0.146 Uiso 1 1 calc R U . . .
C021 C 0.4053(4) 0.3242(10) 0.8870(4) 0.071(3) Uani 1 1 d . . . . .
C022 C 0.2972(3) 0.1088(8) 0.5108(3) 0.062(2) Uani 1 1 d . . . . .
C023 C 0.3993(4) 0.7045(9) 0.3830(4) 0.072(3) Uani 1 1 d . . . . .
C024 C 0.4242(3) 0.3094(10) 0.8557(4) 0.069(3) Uani 1 1 d . . . . .
C025 C 0.5225(4) 0.4551(14) 0.8549(4) 0.084(4) Uani 1 1 d . . . . .
H025 H 0.516981 0.454588 0.879925 0.101 Uiso 1 1 calc R U . . .
C026 C 0.3495(5) 0.0568(10) 0.6209(4) 0.080(3) Uani 1 1 d . . . . .
H026 H 0.362280 0.089832 0.645361 0.096 Uiso 1 1 calc R U . . .
N027 N 0.6529(3) 0.5315(7) 0.8581(3) 0.066(2) Uani 1 1 d . . . . .
C028 C 0.3750(4) 0.1162(12) 0.7655(5) 0.081(3) Uani 1 1 d . . . . .
H028 H 0.358770 0.140791 0.779588 0.097 Uiso 1 1 calc R U . . .
C029 C 0.1948(4) 0.1273(8) 0.3827(4) 0.068(3) Uani 1 1 d . . . . .
H029 H 0.202419 0.188057 0.378486 0.082 Uiso 1 1 calc R U . . .
C02A C 0.8451(5) 0.4754(10) 1.1229(4) 0.082(4) Uani 1 1 d . . . . .
H02A H 0.855942 0.442364 1.147766 0.099 Uiso 1 1 calc R U . . .
C02B C 0.6608(4) 0.4423(10) 0.8561(4) 0.072(3) Uani 1 1 d . . . . .
H02B H 0.644606 0.406215 0.834189 0.086 Uiso 1 1 calc R U . . .
C02C C 0.7158(3) 0.4493(8) 0.9181(3) 0.059(2) Uani 1 1 d . . . . .
C02D C 0.4985(3) 0.6287(9) 0.3237(4) 0.064(2) Uani 1 1 d . . . . .
C02E C 0.7994(4) 0.1907(9) 0.9762(4) 0.068(3) Uani 1 1 d . . . . .
C02F C 0.3766(5) 0.9213(11) 0.2656(5) 0.084(4) Uani 1 1 d . . . . .
H02F H 0.359733 0.895595 0.278739 0.101 Uiso 1 1 calc R U . . .
C02G C 0.8288(4) 0.6132(9) 1.0898(4) 0.073(3) Uani 1 1 d . . . . .
H02G H 0.828426 0.678617 1.090529 0.088 Uiso 1 1 calc R U . . .
C02H C 0.5403(3) 0.4574(9) 0.7844(3) 0.064(2) Uani 1 1 d . . . . .
H02H H 0.547038 0.455606 0.760086 0.077 Uiso 1 1 calc R U . . .
C02I C 0.3615(4) 0.0449(12) 0.7365(5) 0.083(4) Uani 1 1 d . . . . .
H02I H 0.335249 0.024398 0.730090 0.100 Uiso 1 1 calc R U . . .
C02K C 0.3349(4) 0.1046(9) 0.5853(4) 0.071(3) Uani 1 1 d . . . . .
H02K H 0.337570 0.169766 0.584907 0.085 Uiso 1 1 calc R U . . .
C02L C 0.3644(6) 0.9972(12) 0.2401(5) 0.094(5) Uani 1 1 d . . . . .
H02L H 0.340176 1.025554 0.237675 0.112 Uiso 1 1 calc R U . . .
N02M N 0.4089(3) 0.2390(8) 0.8290(3) 0.067(2) Uani 1 1 d . . . . .
C02N C 0.4200(4) 0.0379(9) 0.7258(4) 0.073(3) Uani 1 1 d . . . . .
H02N H 0.436261 0.008424 0.712927 0.088 Uiso 1 1 calc R U . . .
C02O C 0.5513(4) 0.5236(12) 0.3517(4) 0.083(4) Uani 1 1 d . . . . .
H02O H 0.565606 0.485541 0.373872 0.099 Uiso 1 1 calc R U . . .
C02P C 0.5220(4) 0.5792(11) 0.3569(4) 0.080(4) Uani 1 1 d . . . . .
H02P H 0.518233 0.583133 0.382732 0.096 Uiso 1 1 calc R U . . .
C02Q C 0.3867(6) 0.6193(12) 0.4365(6) 0.108(7) Uani 1 1 d . . . . .
H02Q H 0.390973 0.564525 0.452421 0.130 Uiso 1 1 calc R U . . .
C02R C 0.7796(4) 0.1302(10) 0.9448(5) 0.077(3) Uani 1 1 d . . . . .
H02R H 0.758362 0.151171 0.922153 0.093 Uiso 1 1 calc R U . . .
C02S C 0.2894(3) 0.2408(8) 0.4752(3) 0.059(2) Uani 1 1 d . . . . .
C02T C 0.4349(5) 0.9200(10) 0.2506(5) 0.081(3) Uani 1 1 d . . . . .
H02T H 0.459997 0.894982 0.254093 0.097 Uiso 1 1 calc R U . . .
C02U C 0.6754(4) 0.5802(9) 0.8898(4) 0.073(3) Uani 1 1 d . . . . .
H02U H 0.669328 0.643394 0.891657 0.088 Uiso 1 1 calc R U . . .
C02V C 0.3486(5) 0.7419(13) 0.4097(5) 0.095(5) Uani 1 1 d . . . . .
H02V H 0.327592 0.781350 0.409231 0.114 Uiso 1 1 calc R U . . .
C02W C 0.4268(3) 0.2257(9) 0.8019(3) 0.062(2) Uani 1 1 d . . . . .
C031 C 0.8124(4) 0.5674(9) 1.0516(4) 0.074(3) Uani 1 1 d . . . . .
H031 H 0.801509 0.601601 1.027087 0.089 Uiso 1 1 calc R U . . .
C033 C 0.4114(3) 0.8847(8) 0.2717(3) 0.063(2) Uani 1 1 d . . . . .
C034 C 0.3854(5) 0.2527(10) 0.8983(5) 0.088(4) Uani 1 1 d . . . . .
H034 H 0.383813 0.193349 0.886193 0.106 Uiso 1 1 calc R U . . .
C037 C 0.3909(7) 0.409(3) 0.9369(9) 0.164(15) Uani 1 1 d . . . . .
H037 H 0.396252 0.462406 0.953489 0.196 Uiso 1 1 calc R U . . .
C038 C 0.7916(4) 0.0395(10) 0.9473(5) 0.078(3) Uani 1 1 d . . . . .
H038 H 0.777858 -0.001841 0.926247 0.093 Uiso 1 1 calc R U . . .
C039 C 0.3665(5) 0.7556(14) 0.3805(5) 0.093(5) Uani 1 1 d . . . . .
H039 H 0.356403 0.799120 0.359137 0.112 Uiso 1 1 calc R U . . .
C03B C 0.8314(5) 0.1563(11) 1.0066(4) 0.082(3) Uani 1 1 d . . . . .
H03B H 0.846703 0.195737 1.027717 0.099 Uiso 1 1 calc R U . . .
C03C C 0.3681(6) 0.2704(11) 0.9275(6) 0.098(5) Uani 1 1 d . . . . .
H03C H 0.355730 0.220673 0.936273 0.118 Uiso 1 1 calc R U . . .
C03E C 0.3411(4) 0.4669(9) 0.5040(4) 0.077(3) Uani 1 1 d . . . . .
H03E H 0.362533 0.491825 0.525231 0.092 Uiso 1 1 calc R U . . .
C03G C 0.4094(5) 0.4027(15) 0.9085(6) 0.108(7) Uani 1 1 d . . . . .
H03G H 0.424548 0.452464 0.904007 0.130 Uiso 1 1 calc R U . . .
C03I C 0.3159(3) 0.0562(8) 0.5493(4) 0.062(2) Uani 1 1 d . . . . .
C03O C 0.7073(3) 0.5434(9) 0.9202(4) 0.072(3) Uani 1 1 d . . . . .
H03O H 0.723039 0.580946 0.941880 0.086 Uiso 1 1 calc R U . . .
I11 I 0.59819(10) 0.75005(18) 0.83484(10) 0.0811(8) Uani 0.794(17) 1 d . . P B
1
I12 I 0.61640(8) 0.55852(19) 0.74297(10) 0.0704(6) Uani 0.794(17) 1 d . . P B 1
I21 I 0.27580(9) 0.2668(2) 0.95633(6) 0.0662(10) Uani 0.73(3) 1 d . U P C 1
I22 I 0.38014(7) 0.3403(2) 1.05817(15) 0.0714(10) Uani 0.73(3) 1 d . U P C 1
Zn31 Zn 0.36456(10) 1.1387(2) 0.17866(8) 0.0759(8) Uani 0.810(8) 1 d . . P D 1
I31 I 0.42185(10) 1.23072(15) 0.17552(6) 0.1244(11) Uani 0.810(8) 1 d . . P D 1
I32 I 0.30469(8) 1.20984(16) 0.19058(7) 0.1246(10) Uani 0.810(8) 1 d . . P D 1
I41 I 0.29638(15) -0.1627(4) 0.6832(2) 0.0884(14) Uani 0.57(3) 1 d . . P E 1
I42 I 0.41644(18) -0.2105(3) 0.6817(2) 0.1077(14) Uani 0.57(3) 1 d . . P E 1
I55 I 0.5974(6) 0.2828(13) 0.3342(8) 0.089(3) Uani 0.30(6) 1 d . . P F 1
I56 I 0.61509(17) 0.4681(6) 0.2454(2) 0.054(4) Uani 0.30(6) 1 d . . P F 1
I13 I 0.5933(4) 0.7520(11) 0.8470(9) 0.117(4) Uani 0.206(17) 1 d . . P B 2
I14 I 0.6213(5) 0.5764(17) 0.7522(7) 0.114(5) Uani 0.206(17) 1 d . . P B 2
I24 I 0.3803(4) 0.3414(10) 1.0505(8) 0.124(6) Uani 0.27(3) 1 d . U P C 2
I23 I 0.2709(6) 0.2755(11) 0.9550(5) 0.127(6) Uani 0.27(3) 1 d . U P C 2
Zn32 Zn 0.3883(12) 1.1284(10) 0.1759(6) 0.148(12) Uani 0.190(8) 1 d . . P D 2
I33 I 0.4449(6) 1.1836(17) 0.1670(8) 0.309(18) Uani 0.190(8) 1 d . . P D 2
I34 I 0.345(2) 1.2355(17) 0.1996(7) 0.40(4) Uani 0.190(8) 1 d . . P D 2
I43 I 0.3070(8) -0.1696(10) 0.6899(6) 0.145(4) Uani 0.43(3) 1 d . . P E 2
I44 I 0.4248(6) -0.1958(11) 0.6783(3) 0.137(3) Uani 0.43(3) 1 d . . P E 2
I57 I 0.5948(2) 0.2768(6) 0.3399(5) 0.0925(19) Uani 0.70(6) 1 d . . P F 2
I58 I 0.61658(17) 0.4631(5) 0.24636(16) 0.095(3) Uani 0.70(6) 1 d . . P F 2
C601 C 0.2788(6) 0.309(2) 0.8314(6) 0.114(6) Uani 1 1 d . . . . .
C606 C 0.2434(6) 0.3567(19) 0.8342(7) 0.113(6) Uani 1 1 d . U . . .
O611 O 0.2963(4) 0.1803(15) 0.8016(6) 0.133(6) Uani 1 1 d . . . . .
O615 O 0.2920(6) 0.053(2) 0.7666(10) 0.197(12) Uani 1 1 d . . . . .
C614 C 0.2289(6) -0.008(2) 0.7924(10) 0.142(10) Uani 1 1 d . . . . .
H61A H 0.235078 -0.046409 0.773152 0.170 Uiso 1 1 calc R U . . .
H61B H 0.208200 -0.024660 0.802221 0.170 Uiso 1 1 calc R U . . .
C613 C 0.2498(6) 0.0709(19) 0.8060(8) 0.115(6) Uani 1 1 d . . . . .
C612 C 0.2783(8) 0.094(2) 0.7927(16) 0.182(17) Uani 1 1 d . . . . .
C610 C 0.2832(6) 0.207(2) 0.8363(8) 0.133(9) Uani 1 1 d . . . . .
H610 H 0.303977 0.192312 0.862662 0.160 Uiso 1 1 calc R U . . .
C609 C 0.2454(6) 0.150(2) 0.8325(7) 0.124(8) Uani 1 1 d . . . . .
H609 H 0.246610 0.125935 0.860017 0.149 Uiso 1 1 calc R U . . .
C608 C 0.2083(5) 0.2080(18) 0.8145(6) 0.108(6) Uani 1 1 d . . . . .
H60A H 0.185710 0.172664 0.816680 0.129 Uiso 1 1 calc R U . . .
H60B H 0.204032 0.217917 0.785035 0.129 Uiso 1 1 calc R U . . .
C607 C 0.2093(7) 0.305(2) 0.8356(9) 0.128(8) Uani 1 1 d . . . . .
H60C H 0.185220 0.340218 0.821214 0.154 Uiso 1 1 calc R U . . .
H60D H 0.210506 0.296720 0.864368 0.154 Uiso 1 1 calc R U . . .
C605 C 0.2423(9) 0.456(3) 0.8296(9) 0.151(10) Uani 1 1 d . U . . .
H605 H 0.219388 0.488533 0.829257 0.181 Uiso 1 1 calc R U . . .
C604 C 0.2729(9) 0.506(3) 0.8257(10) 0.160(11) Uani 1 1 d . U . . .
H604 H 0.271142 0.570971 0.824493 0.192 Uiso 1 1 calc R U . . .
C603 C 0.3065(9) 0.464(3) 0.8234(12) 0.162(13) Uani 1 1 d . . . . .
H603 H 0.327085 0.498540 0.819070 0.194 Uiso 1 1 calc R U . . .
C602 C 0.3084(6) 0.370(2) 0.8277(7) 0.119(7) Uani 1 1 d . . . . .
H602 H 0.332194 0.341349 0.828329 0.143 Uiso 1 1 calc R U . . .
C621 C 0.2673(6) 0.7355(16) 0.3035(5) 0.104(5) Uani 1 1 d . . . . .
C622 C 0.2982(7) 0.6765(16) 0.2999(8) 0.115(6) Uani 1 1 d . . . . .
H622 H 0.314979 0.695526 0.285336 0.139 Uiso 1 1 calc R U . . .
C623 C 0.3024(8) 0.5892(16) 0.3192(7) 0.114(6) Uani 1 1 d . . . . .
H623 H 0.323296 0.549717 0.319302 0.136 Uiso 1 1 calc R U . . .
C624 C 0.2764(7) 0.562(2) 0.3374(7) 0.123(7) Uani 1 1 d . . . . .
H624 H 0.279483 0.502878 0.349584 0.148 Uiso 1 1 calc R U . . .
C625 C 0.2462(6) 0.615(2) 0.3393(7) 0.115(6) Uani 1 1 d . . . . .
H625 H 0.228376 0.592706 0.351857 0.138 Uiso 1 1 calc R U . . .
C626 C 0.2420(6) 0.704(2) 0.3222(6) 0.114(7) Uani 1 1 d . . . . .
C627 C 0.2102(5) 0.7684(18) 0.3278(7) 0.110(6) Uani 1 1 d . . . . .
H62A H 0.185192 0.757172 0.305743 0.132 Uiso 1 1 calc R U . . .
H62B H 0.206331 0.755027 0.354279 0.132 Uiso 1 1 calc R U . . .
C628 C 0.2218(5) 0.865(2) 0.3269(6) 0.116(7) Uani 1 1 d . . . . .
H62C H 0.245814 0.877145 0.350156 0.139 Uiso 1 1 calc R U . . .
H62D H 0.200904 0.905660 0.329872 0.139 Uiso 1 1 calc R U . . .
C629 C 0.2291(6) 0.8876(16) 0.2863(6) 0.105(5) Uani 1 1 d . . . . .
H629 H 0.204462 0.880492 0.262649 0.126 Uiso 1 1 calc R U . . .
C630 C 0.2611(6) 0.8243(15) 0.2812(7) 0.110(5) Uani 1 1 d . . . . .
H630 H 0.256102 0.812460 0.251460 0.132 Uiso 1 1 calc R U . . .
O631 O 0.2985(4) 0.8813(12) 0.2986(6) 0.127(5) Uani 1 1 d . . . . .
C632 C 0.2894(7) 0.967(2) 0.2942(10) 0.131(9) Uani 1 1 d . . . . .
C633 C 0.2462(7) 0.9857(16) 0.2867(9) 0.122(7) Uani 1 1 d . U . . .
C634 C 0.2282(8) 1.060(3) 0.2774(12) 0.191(17) Uani 1 1 d . U . . .
H63A H 0.241723 1.114344 0.274254 0.229 Uiso 1 1 calc R U . . .
H63B H 0.201076 1.062860 0.273535 0.229 Uiso 1 1 calc R U . . .
O635 O 0.3135(6) 1.0249(19) 0.3003(9) 0.173(9) Uani 1 1 d . . . . .
C501 C 0.899(2) 0.453(8) 1.0074(16) 0.575(11) Uani 1 1 d D U . . .
H50A H 0.888203 0.420602 1.026381 0.690 Uiso 1 1 calc R U . . .
H50B H 0.921150 0.492223 1.023592 0.690 Uiso 1 1 calc R U . . .
C502 C 0.913(2) 0.383(6) 0.981(3) 0.575(11) Uani 1 1 d D U . . .
H50C H 0.893286 0.332979 0.972177 0.690 Uiso 1 1 calc R U . . .
H50D H 0.937701 0.353996 0.998458 0.690 Uiso 1 1 calc R U . . .
C503 C 0.9197(19) 0.426(7) 0.943(3) 0.575(11) Uani 1 1 d D U . . .
H50E H 0.937423 0.479594 0.951008 0.690 Uiso 1 1 calc R U . . .
H50F H 0.932305 0.379997 0.929883 0.690 Uiso 1 1 calc R U . . .
C504 C 0.880(2) 0.458(8) 0.9108(17) 0.575(11) Uani 1 1 d D U . . .
H50G H 0.871602 0.413577 0.887709 0.690 Uiso 1 1 calc R U . . .
H50H H 0.882815 0.519543 0.899985 0.690 Uiso 1 1 calc R U . . .
C505 C 0.8506(15) 0.459(7) 0.935(2) 0.575(11) Uani 1 1 d D U . . .
H50I H 0.826078 0.489176 0.918585 0.690 Uiso 1 1 calc R U . . .
H50J H 0.844424 0.395200 0.940991 0.690 Uiso 1 1 calc R U . . .
C506 C 0.867(3) 0.512(5) 0.976(3) 0.575(11) Uani 1 1 d D U . . .
H50K H 0.846128 0.525728 0.987438 0.690 Uiso 1 1 calc R U . . .
H50L H 0.878827 0.570999 0.971520 0.690 Uiso 1 1 calc R U . . .
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_
_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
N01U Zn21 N012 102.9(4) . 3_455
N01U Zn21 I24 107.0(6) . .
N012 Zn21 I24 109.7(5) 3_455 .
N01U Zn21 I21 105.8(3) . .
N012 Zn21 I21 110.6(3) 3_455 .
N01U Zn21 I22 111.0(4) . .
N012 Zn21 I22 108.5(3) 3_455 .
I21 Zn21 I22 117.15(11) . .
N01U Zn21 I23 107.9(5) . .
N012 Zn21 I23 106.2(6) 3_455 .
I24 Zn21 I23 121.6(6) . .
N011 Zn0E N00K 100.4(4) . 3
N011 Zn0E I55 110.1(7) . .
N00K Zn0E I55 109.0(5) 3 .
N011 Zn0E I58 110.1(4) . .
N00K Zn0E I58 108.9(3) 3 .
N011 Zn0E I56 108.2(4) . .
N00K Zn0E I56 109.2(3) 3 .
I55 Zn0E I56 118.6(6) . .
N011 Zn0E I57 106.6(4) . .
N00K Zn0E I57 107.5(4) 3 .
I58 Zn0E I57 121.3(3) . .
N014 Zn0F N00N 100.7(4) . .
N014 Zn0F I005 111.3(3) . .
N00N Zn0F I005 108.0(3) . .
N014 Zn0F I004 106.6(3) . .
N00N Zn0F I004 110.6(3) . .
I005 Zn0F I004 118.28(7) . .
N018 Zn0G N027 101.2(4) . .
N018 Zn0G I14 115.8(7) . .
N027 Zn0G I14 107.4(5) . .
N018 Zn0G I11 108.0(3) . .
N027 Zn0G I11 106.7(3) . .
N018 Zn0G I12 108.6(3) . .
N027 Zn0G I12 109.2(3) . .
I11 Zn0G I12 121.37(13) . .
N018 Zn0G I13 100.5(4) . .
N027 Zn0G I13 102.9(6) . .
I14 Zn0G I13 125.8(5) . .
N015 Zn0H N01E 100.8(4) . .
N015 Zn0H I43 110.4(7) . .
N01E Zn0H I43 109.8(4) . .
N015 Zn0H I42 109.3(4) . .
N01E Zn0H I42 110.1(4) . .
N015 Zn0H I44 103.4(5) . .
N01E Zn0H I44 105.6(5) . .
I43 Zn0H I44 124.3(4) . .
N015 Zn0H I41 103.2(4) . .
N01E Zn0H I41 110.5(4) . .
I42 Zn0H I41 120.94(19) . .
C01S N00J C00S 114.6(10) . .
C01G N00K C01T 118.7(10) . .
C01G N00K Zn0E 121.0(8) . 3_445
C01T N00K Zn0E 120.2(8) . 3_445
C01O N00L C022 114.1(10) . .
C01D C00M C031 119.9(12) . .
C01D C00M C01J 118.7(12) . .
C031 C00M C01J 121.3(11) . .
C00X N00N C03E 119.0(11) . .
C00X N00N Zn0F 122.2(9) . .
C03E N00N Zn0F 118.7(8) . .
C02W N00O C00Y 115.4(10) . .
C01Y N00P C01S 113.4(10) . .
C01O N00Q C02S 114.2(10) . .
C01Q C00R C025 120.5(11) . .
C01Q C00R C00Y 120.9(10) . .
C025 C00R C00Y 118.5(11) . .
N01H C00S N00J 125.0(10) . .
N01H C00S C033 118.6(10) . .
N00J C00S C033 116.4(10) . .
N00W C00T N016 127.1(11) . .
N00W C00T C02E 115.7(10) . .
N016 C00T C02E 117.1(11) . .
C00V C00U C029 118.9(11) . .
C00V C00U C01O 122.0(11) . .
C029 C00U C01O 119.1(11) . .
C00U C00V C01G 120.7(11) . .
C00T N00W C01J 115.1(10) . .
N00N C00X C01B 122.5(12) . .
N01I C00Y N00O 123.7(10) . .
N01I C00Y C00R 119.8(10) . .
N00O C00Y C00R 116.5(9) . .
C01X C00Z C03I 118.6(11) . .
N012 C010 C03B 122.6(13) . .
C02O N011 C019 117.8(11) . .
C02O N011 Zn0E 120.0(8) . .
C019 N011 Zn0E 122.1(9) . .
C038 N012 C010 119.0(12) . .
C038 N012 Zn21 122.9(9) . 3_545
C010 N012 Zn21 118.1(9) . 3_545
C028 C013 C01F 119.3(12) . .
C028 C013 C02W 119.7(11) . .
C01F C013 C02W 121.0(11) . .
C02V N014 C02Q 116.9(11) . .
C02V N014 Zn0F 121.4(9) . .
C02Q N014 Zn0F 121.6(9) . .
C01X N015 C026 118.6(11) . .
C01X N015 Zn0H 120.1(9) . .
C026 N015 Zn0H 121.1(9) . .
C00T N016 C01C 114.0(10) . .
C03E C017 C01K 116.3(12) . .
C01W N018 C02H 119.1(11) . .
C01W N018 Zn0G 119.4(9) . .
C02H N018 Zn0G 121.5(8) . .
N011 C019 C01N 123.2(12) . .
C01C N01A C01J 115.4(10) . .
C01K C01B C00X 118.2(11) . .
N01A C01C N016 124.3(10) . .
N01A C01C C02C 117.4(10) . .
N016 C01C C02C 118.2(10) . .
C00M C01D C02A 118.1(12) . .
C02I N01E C02N 118.5(12) . .
C02I N01E Zn0H 120.4(10) . .
C02N N01E Zn0H 121.1(9) . .
C013 C01F C02N 117.4(13) . .
N00K C01G C00V 121.2(12) . .
C00S N01H C01Y 113.8(9) . .
C024 N01I C00Y 115.0(10) . .
N01A C01J N00W 124.0(11) . .
N01A C01J C00M 117.8(10) . .
N00W C01J C00M 118.1(10) . .
C01B C01K C017 120.6(11) . .
C01B C01K C02S 121.1(11) . .
C017 C01K C02S 118.3(11) . .
C022 N01L C02S 114.7(10) . .
C02L N01M C01Z 119.7(12) . .
C02L N01M Zn31 120.0(11) . .
C01Z N01M Zn31 120.3(10) . .
C02L N01M Zn32 145.1(16) . .
C01Z N01M Zn32 95.2(15) . .
C019 C01N C02D 119.5(11) . .
N00L C01O N00Q 126.2(10) . .
N00L C01O C00U 115.3(10) . .
N00Q C01O C00U 118.5(10) . .
C00R C01Q C02H 119.8(12) . .
C02C C01R C02B 121.5(12) . .
N00J C01S N00P 127.0(11) . .
N00J C01S C023 115.6(10) . .
N00P C01S C023 117.3(10) . .
C029 C01T N00K 123.2(11) . .
C037 N01U C03C 113.3(15) . .
C037 N01U Zn21 127.3(12) . .
C03C N01U Zn21 118.7(10) . .
C02G N01V C02A 118.5(12) . .
C02G N01V Zn31 119.8(9) . 3_546
C02A N01V Zn31 121.7(9) . 3_546
C02G N01V Zn32 122.1(10) . 3_546
C02A N01V Zn32 114.9(10) . 3_546
Zn31 N01V Zn32 24.8(11) 3_546 3_546
N018 C01W C025 122.7(13) . .
N015 C01X C00Z 123.0(12) . .
N00P C01Y N01H 125.9(10) . .
N00P C01Y C02D 117.7(10) . .
N01H C01Y C02D 116.4(10) . .
N01M C01Z C02T 121.7(14) . .
N01M C01Z Zn32 54.1(12) . .
C02T C01Z Zn32 175.8(16) . .
C023 C020 C02Q 119.9(14) . .
C03G C021 C034 116.8(12) . .
C03G C021 C024 122.5(13) . .
C034 C021 C024 120.4(13) . .
N01L C022 N00L 126.4(11) . .
N01L C022 C03I 117.0(10) . .
N00L C022 C03I 116.4(10) . .
C020 C023 C039 117.6(13) . .
C020 C023 C01S 123.6(11) . .
C039 C023 C01S 118.7(11) . .
N01I C024 N02M 126.0(11) . .
N01I C024 C021 119.0(11) . .
N02M C024 C021 115.1(11) . .
C00R C025 C01W 116.7(13) . .
N015 C026 C02K 122.5(12) . .
C02B N027 C02U 118.3(10) . .
C02B N027 Zn0G 119.0(8) . .
C02U N027 Zn0G 122.7(9) . .
C013 C028 C02I 118.5(13) . .
C01T C029 C00U 117.4(11) . .
N01V C02A C01D 122.7(12) . .
N027 C02B C01R 121.2(12) . .
C01R C02C C03O 117.1(10) . .
C01R C02C C01C 124.0(11) . .
C03O C02C C01C 118.8(10) . .
C02P C02D C01N 116.8(11) . .
C02P C02D C01Y 123.1(11) . .
C01N C02D C01Y 120.1(10) . .
C03B C02E C02R 117.1(13) . .
C03B C02E C00T 119.6(12) . .
C02R C02E C00T 123.3(11) . .
C033 C02F C02L 120.5(15) . .
N01V C02G C031 122.2(12) . .
N018 C02H C01Q 121.1(11) . .
N01E C02I C028 122.4(13) . .
C026 C02K C03I 118.9(12) . .
N01M C02L C02F 121.3(16) . .
C02W N02M C024 114.0(10) . .
N01E C02N C01F 123.6(13) . .
N011 C02O C02P 123.7(11) . .
C02D C02P C02O 118.8(12) . .
N014 C02Q C020 121.2(13) . .
C038 C02R C02E 118.5(13) . .
N01L C02S N00Q 124.4(11) . .
N01L C02S C01K 116.5(10) . .
N00Q C02S C01K 119.0(10) . .
C033 C02T C01Z 117.5(15) . .
N027 C02U C03O 123.5(12) . .
N014 C02V C039 124.3(13) . .
N02M C02W N00O 125.8(11) . .
N02M C02W C013 116.7(10) . .
N00O C02W C013 117.5(10) . .
C00M C031 C02G 118.4(11) . .
C02F C033 C02T 119.1(12) . .
C02F C033 C00S 121.1(11) . .
C02T C033 C00S 119.8(11) . .
C03C C034 C021 118.0(13) . .
N01U C037 C03G 128(2) . .
N012 C038 C02R 122.9(13) . .
C023 C039 C02V 118.5(13) . .
C010 C03B C02E 119.8(14) . .
N01U C03C C034 124.0(14) . .
N00N C03E C017 123.2(12) . .
C021 C03G C037 117.6(19) . .
C00Z C03I C02K 118.3(11) . .
C00Z C03I C022 122.5(10) . .
C02K C03I C022 119.1(10) . .
C02U C03O C02C 118.2(11) . .
N01V Zn31 N01M 100.6(5) 3_454 .
N01V Zn31 I31 105.9(4) 3_454 .
N01M Zn31 I31 107.9(4) . .
N01V Zn31 I32 106.7(4) 3_454 .
N01M Zn31 I32 109.6(4) . .
I31 Zn31 I32 123.59(14) . .
N01M Zn32 N01V 97.2(12) . 3_454
N01M Zn32 I33 125.7(14) . .
N01V Zn32 I33 118.3(14) 3_454 .
N01M Zn32 I34 90.2(14) . .
N01V Zn32 I34 98.9(16) 3_454 .
I33 Zn32 I34 120.2(14) . .
N01M Zn32 C01Z 30.7(6) . .
N01V Zn32 C01Z 106.2(8) 3_454 .
I33 Zn32 C01Z 96.8(12) . .
I34 Zn32 C01Z 116.8(12) . .
C602 C601 C606 115(3) . .
C602 C601 C610 124(2) . .
C606 C601 C610 121(2) . .
C605 C606 C607 121(3) . .
C605 C606 C601 116(3) . .
C607 C606 C601 122(3) . .
C612 O611 C610 99(2) . .
C612 C613 C614 121(3) . .
C612 C613 C609 106(2) . .
C614 C613 C609 133(2) . .
C613 C612 O615 130(3) . .
C613 C612 O611 122(3) . .
O615 C612 O611 108(3) . .
O611 C610 C601 103(2) . .
O611 C610 C609 107(2) . .
C601 C610 C609 117(2) . .
C613 C609 C608 115.0(19) . .
C613 C609 C610 100.9(19) . .
C608 C609 C610 111(2) . .
C609 C608 C607 114.7(18) . .
C606 C607 C608 109(2) . .
C604 C605 C606 123(4) . .
C605 C604 C603 123(4) . .
C602 C603 C604 116(3) . .
C603 C602 C601 128(3) . .
C626 C621 C622 120(2) . .
C626 C621 C630 122.0(19) . .
C622 C621 C630 117.3(19) . .
C623 C622 C621 117(2) . .
C624 C623 C622 120(2) . .
C623 C624 C625 124(3) . .
C624 C625 C626 119(2) . .
C621 C626 C625 121(2) . .
C621 C626 C627 120(2) . .
C625 C626 C627 119(2) . .
C628 C627 C626 110.3(18) . .
C627 C628 C629 110.9(19) . .
C630 C629 C628 109.9(17) . .
C630 C629 C633 103.6(17) . .
C628 C629 C633 112(2) . .
C621 C630 C629 116.8(18) . .
C621 C630 O631 107.4(17) . .
C629 C630 O631 103.7(17) . .
C632 O631 C630 108.3(17) . .
O635 C632 O631 121(2) . .
O635 C632 C633 125(3) . .
O631 C632 C633 114(2) . .
C634 C633 C632 128(3) . .
C634 C633 C629 128(3) . .
C632 C633 C629 103.1(18) . .
C506 C501 C502 105(3) . .
C501 C502 C503 114(4) . .
C504 C503 C502 111(3) . .
C503 C504 C505 105(3) . .
C506 C505 C504 112(4) . .
C505 C506 C501 110(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn21 N01U 2.072(10) .
Zn21 N012 2.088(10) 3_455
Zn21 I24 2.36(2) .
Zn21 I21 2.561(3) .
Zn21 I22 2.567(5) .
Zn21 I23 2.631(16) .
I004 Zn0F 2.5560(19) .
I005 Zn0F 2.546(2) .
Zn0E N011 2.059(10) .
Zn0E N00K 2.078(9) 3
Zn0E I55 2.43(2) .
Zn0E I58 2.544(5) .
Zn0E I56 2.562(6) .
Zn0E I57 2.599(15) .
Zn0F N014 2.038(10) .
Zn0F N00N 2.059(11) .
Zn0G N018 2.051(10) .
Zn0G N027 2.066(10) .
Zn0G I14 2.31(2) .
Zn0G I11 2.517(3) .
Zn0G I12 2.568(3) .
Zn0G I13 2.77(2) .
Zn0H N015 2.063(10) .
Zn0H N01E 2.069(11) .
Zn0H I43 2.399(18) .
Zn0H I42 2.463(6) .
Zn0H I44 2.617(12) .
Zn0H I41 2.623(7) .
N00J C01S 1.283(15) .
N00J C00S 1.349(15) .
N00K C01G 1.352(16) .
N00K C01T 1.358(17) .
N00L C01O 1.329(15) .
N00L C022 1.346(15) .
C00M C01D 1.365(17) .
C00M C031 1.368(18) .
C00M C01J 1.473(17) .
N00N C00X 1.330(17) .
N00N C03E 1.359(17) .
N00O C02W 1.338(15) .
N00O C00Y 1.372(16) .
N00P C01Y 1.329(15) .
N00P C01S 1.341(14) .
N00Q C01O 1.333(16) .
N00Q C02S 1.363(15) .
C00R C01Q 1.347(17) .
C00R C025 1.368(17) .
C00R C00Y 1.480(16) .
C00S N01H 1.333(15) .
C00S C033 1.514(15) .
C00T N00W 1.307(16) .
C00T N016 1.328(15) .
C00T C02E 1.490(16) .
C00U C00V 1.355(18) .
C00U C029 1.433(16) .
C00U C01O 1.496(15) .
C00V C01G 1.356(18) .
N00W C01J 1.350(15) .
C00X C01B 1.396(19) .
C00Y N01I 1.336(15) .
C00Z C01X 1.363(18) .
C00Z C03I 1.394(16) .
C010 N012 1.316(19) .
C010 C03B 1.37(2) .
N011 C02O 1.320(18) .
N011 C019 1.328(16) .
N012 C038 1.313(18) .
C013 C028 1.378(18) .
C013 C01F 1.388(19) .
C013 C02W 1.476(17) .
N014 C02V 1.315(18) .
N014 C02Q 1.332(19) .
N015 C01X 1.338(17) .
N015 C026 1.338(18) .
N016 C01C 1.359(15) .
C017 C03E 1.398(17) .
C017 C01K 1.410(17) .
N018 C01W 1.309(18) .
N018 C02H 1.344(16) .
C019 C01N 1.366(17) .
N01A C01C 1.339(16) .
N01A C01J 1.344(14) .
C01B C01K 1.388(17) .
C01C C02C 1.462(15) .
C01D C02A 1.411(19) .
N01E C02I 1.31(2) .
N01E C02N 1.338(19) .
C01F C02N 1.39(2) .
N01H C01Y 1.334(15) .
N01I C024 1.332(16) .
C01K C02S 1.489(16) .
N01L C022 1.315(16) .
N01L C02S 1.350(15) .
N01M C02L 1.30(2) .
N01M C01Z 1.33(2) .
N01M Zn31 2.087(11) .
N01M Zn32 2.10(3) .
C01N C02D 1.414(17) .
C01Q C02H 1.374(17) .
C01R C02C 1.362(17) .
C01R C02B 1.395(16) .
C01S C023 1.507(17) .
C01T C029 1.340(19) .
N01U C037 1.26(3) .
N01U C03C 1.320(19) .
N01V C02G 1.316(16) .
N01V C02A 1.341(18) .
N01V Zn31 2.060(11) 3_546
N01V Zn32 2.15(2) 3_546
C01W C025 1.41(2) .
C01Y C02D 1.460(16) .
C01Z C02T 1.39(2) .
C01Z Zn32 2.58(2) .
C020 C023 1.35(2) .
C020 C02Q 1.41(2) .
C021 C03G 1.34(2) .
C021 C034 1.391(19) .
C021 C024 1.474(17) .
C022 C03I 1.493(16) .
C023 C039 1.380(18) .
C024 N02M 1.367(16) .
C026 C02K 1.363(18) .
N027 C02B 1.331(17) .
N027 C02U 1.335(17) .
C028 C02I 1.41(2) .
C02C C03O 1.407(17) .
C02D C02P 1.387(16) .
C02E C03B 1.381(18) .
C02E C02R 1.399(19) .
C02F C033 1.32(2) .
C02F C02L 1.389(17) .
C02G C031 1.426(17) .
C02K C03I 1.400(16) .
N02M C02W 1.317(16) .
C02O C02P 1.389(19) .
C02R C038 1.38(2) .
C02T C033 1.391(18) .
C02U C03O 1.391(17) .
C02V C039 1.38(2) .
C034 C03C 1.38(2) .
C037 C03G 1.37(2) .
Zn31 I31 2.502(4) .
Zn31 I32 2.557(4) .
Zn32 I33 2.32(4) .
Zn32 I34 2.53(4) .
C601 C602 1.42(3) .
C601 C606 1.49(3) .
C601 C610 1.50(4) .
C606 C605 1.45(4) .
C606 C607 1.46(3) .
O611 C612 1.39(4) .
O611 C610 1.48(3) .
O615 C612 1.31(4) .
C614 C613 1.37(4) .
C613 C612 1.31(4) .
C613 C609 1.51(4) .
C610 C609 1.57(3) .
C609 C608 1.54(3) .
C608 C607 1.59(4) .
C605 C604 1.36(4) .
C604 C603 1.39(5) .
C603 C602 1.38(5) .
C621 C626 1.37(3) .
C621 C622 1.45(2) .
C621 C630 1.48(3) .
C622 C623 1.42(3) .
C623 C624 1.35(3) .
C624 C625 1.36(3) .
C625 C626 1.40(4) .
C626 C627 1.55(3) .
C627 C628 1.47(4) .
C628 C629 1.55(3) .
C629 C630 1.53(3) .
C629 C633 1.55(3) .
C630 O631 1.54(3) .
O631 C632 1.29(3) .
C632 O635 1.18(3) .
C632 C633 1.52(3) .
C633 C634 1.25(4) .
C501 C506 1.55(3) .
C501 C502 1.56(3) .
C502 C503 1.57(3) .
C503 C504 1.56(3) .
C504 C505 1.58(3) .
C505 C506 1.55(3) .
