#------------------------------------------------------------------------------
#$Date: 2019-11-02 06:55:31 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220871 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/76/4127672.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_4127672
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 5(C13 H14 O2) (C6 H12)'
_chemical_formula_sum            'C143 H130 I12 N24 O10 Zn6'
_chemical_formula_weight         4259.72
_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                 108.3979(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.2576(4)
_cell_length_b                   14.34286(13)
_cell_length_c                   34.8216(4)
_cell_measurement_reflns_used    53365
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.9090
_cell_measurement_theta_min      2.4710
_cell_volume                     17183.0(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 0.999
_diffrn_measured_fraction_theta_max 0.986
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            125166
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.475
_diffrn_reflns_theta_min         2.493
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    18.303
_exptl_absorpt_correction_T_max  0.379
_exptl_absorpt_correction_T_min  0.046
_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    1.647
_exptl_crystal_description       prism
_exptl_crystal_F_000             8208
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.192
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.190
_refine_ls_abs_structure_details
;
 Flack x determined using 13083 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.108(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1868
_refine_ls_number_reflns         34121
_refine_ls_number_restraints     1141
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0733
_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)+(0.1062P)²+173.3882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2096
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.877
_reflns_number_gt                32859
_reflns_number_total             34121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b07297_si_010.cif
_cod_data_source_block           exp_53_a
_cod_database_code               4127672
_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
I001 I 0.22738(3) -0.12930(9) 0.54603(3) 0.0543(2) Uani 1 1 d . . . . .
Zn1 Zn -0.10731(6) 0.04349(17) 0.18406(7) 0.0534(5) Uani 1 1 d . . . . .
I002 I -0.11903(3) 0.06441(11) 0.25173(4) 0.0660(3) Uani 1 1 d . . . . .
Zn2 Zn 0.16805(7) 0.27179(17) 0.02070(7) 0.0536(5) Uani 1 1 d . . . . .
I003 I 0.40762(3) 0.86164(10) 0.66417(4) 0.0661(3) Uani 1 1 d . . . . .
I004 I 0.23075(4) 0.36538(10) 0.04760(4) 0.0648(3) Uani 1 1 d . . . . .
Zn4 Zn 0.16670(6) -0.02630(16) 0.51966(7) 0.0505(5) Uani 1 1 d . . . . .
Zn5 Zn 0.39559(6) 0.70022(16) 0.68865(6) 0.0495(4) Uani 1 1 d . . . . .
I006 I 0.12406(4) -0.05812(12) 0.44801(4) 0.0740(4) Uani 1 1 d . . . . .
Zn6 Zn 0.64079(7) -0.00293(18) 0.82276(6) 0.0587(6) Uani 1 1 d . . . . .
C7 C 0.6894(5) 0.0642(13) 0.9485(5) 0.059(4) Uani 1 1 d . . . . .
H7 H 0.703020 0.029281 0.971891 0.071 Uiso 1 1 calc R U . . .
I008 I -0.09639(4) -0.11789(10) 0.15910(5) 0.0796(4) Uani 1 1 d . . . . .
C8 C 0.6573(6) 0.1619(12) 0.8797(5) 0.068(5) Uani 1 1 d . . . . .
H8 H 0.646664 0.195973 0.855304 0.081 Uiso 1 1 calc R U . . .
C9 C 0.7110(5) 0.5939(14) 1.0554(6) 0.063(4) Uani 1 1 d . . . . .
H9 H 0.726481 0.634688 1.075605 0.076 Uiso 1 1 calc R U . . .
I00B I 0.70311(6) -0.06521(14) 0.81291(5) 0.0977(6) Uani 1 1 d . . . . .
C11 C 0.7954(5) 0.0927(13) 1.0758(5) 0.053(3) Uani 1 1 d . . . . .
H11 H 0.782674 0.057332 1.052253 0.063 Uiso 1 1 calc R U . . .
C10 C 0.8043(5) 0.2296(12) 1.1155(5) 0.055(4) Uani 1 1 d . . . . .
H10 H 0.796566 0.290920 1.119929 0.065 Uiso 1 1 calc R U . . .
N12 N 0.6797(4) 0.6305(9) 1.0253(4) 0.048(3) Uani 1 1 d . . . . .
N13 N 0.6913(4) 0.2952(10) 0.9910(4) 0.054(3) Uani 1 1 d . . . . .
N14 N 0.7333(4) 0.1703(10) 1.0172(3) 0.048(3) Uani 1 1 d . . . . .
C015 C 0.0311(4) 0.2979(10) 0.1739(4) 0.041(3) Uani 1 1 d . . . . .
N15 N 0.8471(3) 0.1027(10) 1.1386(4) 0.050(3) Uani 1 1 d . . . . .
N016 N 0.6356(4) 0.4584(11) 0.5602(4) 0.055(3) Uani 1 1 d . . . . .
N16 N 0.6581(4) 0.0663(9) 0.8778(4) 0.049(3) Uani 1 1 d . . . . .
N17 N 0.6182(4) 0.1052(11) 0.7822(4) 0.061(4) Uani 1 1 d . . . . .
N018 N 0.4405(4) 0.6150(10) 0.6857(4) 0.053(3) Uani 1 1 d . . . . .
N18 N 0.5488(4) 0.4662(11) 0.6481(4) 0.052(3) Uani 1 1 d . . . . .
N19 N 0.5911(4) 0.3383(10) 0.6707(4) 0.051(3) Uani 1 1 d . . . . .
N01C N 0.1819(4) 0.1140(9) 0.5274(4) 0.052(3) Uani 1 1 d . . . . .
C01D C 0.2101(4) 0.5316(11) 0.4912(4) 0.046(3) Uani 1 1 d . . . . .
N01E N 0.7405(4) 0.3127(10) 1.0548(4) 0.050(3) Uani 1 1 d . . . . .
C01F C 0.5898(5) 0.2479(12) 0.7274(4) 0.050(3) Uani 1 1 d . . . . .
N01J N 0.2384(3) 0.5701(9) 0.5190(3) 0.045(3) Uani 1 1 d . . . . .
N01L N 0.1598(4) 0.6696(11) 0.3795(4) 0.055(3) Uani 1 1 d . . . . .
N01M N 0.5434(3) 0.3735(12) 0.7030(4) 0.054(3) Uani 1 1 d . . . . .
C01N C 0.2881(4) 0.5609(10) 0.5842(4) 0.046(3) Uani 1 1 d . . . . .
C01Q C 0.2026(5) 0.2999(13) 0.5284(5) 0.053(4) Uani 1 1 d . . . . .
C01R C 0.1915(4) 0.5821(11) 0.4530(4) 0.046(3) Uani 1 1 d . . . . .
C01S C 0.6716(6) 0.0188(14) 0.9113(5) 0.062(5) Uani 1 1 d . . . . .
H01S H 0.669449 -0.047209 0.910564 0.075 Uiso 1 1 calc R U . . .
C01V C 0.3280(6) 0.6903(14) 0.6102(6) 0.067(5) Uani 1 1 d . . . . .
H01V H 0.335719 0.752359 0.606885 0.080 Uiso 1 1 calc R U . . .
C01X C 0.2199(5) 0.2374(14) 0.5621(5) 0.061(4) Uani 1 1 d . . . . .
H01X H 0.238867 0.259523 0.586023 0.073 Uiso 1 1 calc R U . . .
C01Y C 0.7829(4) 0.1800(12) 1.0806(4) 0.049(3) Uani 1 1 d . . . . .
C01Z C 0.4816(4) 0.5662(13) 0.6482(5) 0.057(4) Uani 1 1 d . . . . .
H01Z H 0.489268 0.571534 0.624558 0.068 Uiso 1 1 calc R U . . .
C020 C 0.0771(5) 0.3334(11) 0.1464(5) 0.052(3) Uani 1 1 d . . . . .
C20 C 0.5668(6) 0.2129(15) 0.7532(7) 0.071(5) Uani 1 1 d . . . . .
H20 H 0.541975 0.238012 0.751197 0.085 Uiso 1 1 calc R U . . .
C021 C 0.1363(6) 0.5991(14) 0.2626(5) 0.066(5) Uani 1 1 d . . . . .
H021 H 0.161471 0.623537 0.265917 0.079 Uiso 1 1 calc R U . . .
C21 C 0.5737(5) 0.3256(13) 0.6972(5) 0.055(4) Uani 1 1 d . . . . .
C022 C 0.4898(4) 0.5021(13) 0.7145(5) 0.050(3) Uani 1 1 d . . . . .
H022 H 0.502012 0.460396 0.735975 0.060 Uiso 1 1 calc R U . . .
C22 C 0.5016(4) 0.5057(10) 0.6808(4) 0.042(3) Uani 1 1 d . . . . .
C023 C 0.0973(5) 0.3182(12) 0.1157(5) 0.052(4) Uani 1 1 d . . . . .
C23 C 0.4596(5) 0.5606(13) 0.7171(4) 0.054(4) Uani 1 1 d . . . . .
H23 H 0.452592 0.561749 0.741214 0.065 Uiso 1 1 calc R U . . .
C024 C 0.7206(4) 0.5007(12) 1.0573(5) 0.048(3) Uani 1 1 d . . . . .
H024 H 0.741513 0.476410 1.078941 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5977(5) 0.5144(13) 0.6008(6) 0.061(4) Uani 1 1 d . . . . .
H24 H 0.585025 0.564761 0.609172 0.073 Uiso 1 1 calc R U . . .
C025 C 0.6866(5) 0.1617(12) 0.9506(5) 0.050(3) Uani 1 1 d . . . . .
C25 C 0.6330(5) 0.3704(14) 0.5741(5) 0.061(4) Uani 1 1 d . . . . .
H25 H 0.643855 0.319774 0.563784 0.073 Uiso 1 1 calc R U . . .
C026 C 0.5965(4) 0.4269(12) 0.6158(6) 0.055(4) Uani 1 1 d . . . . .
C26 C 0.3375(4) 0.5531(11) 0.6480(4) 0.048(3) Uani 1 1 d . . . . .
H26 H 0.350358 0.520160 0.672211 0.057 Uiso 1 1 calc R U . . .
C027 C 0.7043(5) 0.2126(11) 0.9882(5) 0.048(3) Uani 1 1 d . . . . .
C27 C 0.2559(4) 0.5173(12) 0.5528(4) 0.048(3) Uani 1 1 d . . . . .
C28 C 0.2156(5) 0.3970(11) 0.5270(5) 0.055(4) Uani 1 1 d . . . . .
C029 C 0.6241(6) 0.2042(15) 0.7294(7) 0.072(6) Uani 1 1 d . . . . .
H029 H 0.637761 0.221320 0.711291 0.086 Uiso 1 1 calc R U . . .
C29 C 0.1727(6) 0.2659(12) 0.4967(5) 0.061(4) Uani 1 1 d . . . . .
H29 H 0.159067 0.305483 0.474970 0.073 Uiso 1 1 calc R U . . .
C02A C -0.0004(4) 0.2422(13) 0.1767(5) 0.053(4) Uani 1 1 d . . . . .
C02B C 0.8283(5) 0.0546(12) 1.1069(5) 0.054(4) Uani 1 1 d . . . . .
H02B H 0.836412 -0.007307 1.104136 0.065 Uiso 1 1 calc R U . . .
C02C C 0.5779(4) 0.4099(13) 0.6457(5) 0.052(4) Uani 1 1 d . . . . .
C02D C 0.6154(6) 0.3535(12) 0.6021(6) 0.062(4) Uani 1 1 d . . . . .
H02D H 0.615622 0.292371 0.612714 0.074 Uiso 1 1 calc R U . . .
C02E C 0.8363(6) 0.1895(14) 1.1434(5) 0.066(5) Uani 1 1 d . . . . .
H02E H 0.850827 0.224369 1.166427 0.079 Uiso 1 1 calc R U . . .
C02F C 0.6989(4) 0.4442(12) 1.0266(5) 0.050(3) Uani 1 1 d . . . . .
C02G C 0.3086(5) 0.5092(13) 0.6191(5) 0.055(4) Uani 1 1 d . . . . .
H02G H 0.302364 0.445847 0.622162 0.066 Uiso 1 1 calc R U . . .
C02I C 0.5334(5) 0.4463(14) 0.6762(5) 0.058(4) Uani 1 1 d . . . . .
C02J C 0.0869(4) 0.4937(11) 0.2294(4) 0.049(3) Uani 1 1 d . . . . .
C02K C 0.1240(5) 0.5261(15) 0.2363(6) 0.062(4) Uani 1 1 d . . . . .
H02K H 0.140689 0.498661 0.223253 0.075 Uiso 1 1 calc R U . . .
C02L C 0.7508(4) 0.2239(10) 1.0484(5) 0.049(3) Uani 1 1 d . . . . .
C02N C -0.0391(4) 0.1731(12) 0.2143(5) 0.048(3) Uani 1 1 d . . . . .
H02N H -0.044372 0.166457 0.239191 0.057 Uiso 1 1 calc R U . . .
C02O C -0.0540(5) 0.1414(14) 0.1466(5) 0.061(4) Uani 1 1 d . . . . .
H02O H -0.069381 0.109267 0.123165 0.073 Uiso 1 1 calc R U . . .
C02P C 0.1759(5) 0.7188(10) 0.4132(5) 0.050(3) Uani 1 1 d . . . . .
H02P H 0.175770 0.784913 0.411588 0.060 Uiso 1 1 calc R U . . .
C02R C 0.4501(6) 0.6176(15) 0.6527(5) 0.064(5) Uani 1 1 d . . . . .
H02R H 0.435299 0.655439 0.630913 0.077 Uiso 1 1 calc R U . . .
C02S C 0.5832(6) 0.1421(14) 0.7801(5) 0.063(4) Uani 1 1 d . . . . .
H02S H 0.569698 0.118924 0.797474 0.076 Uiso 1 1 calc R U . . .
C02W C 0.1589(5) 0.5774(10) 0.3825(4) 0.047(3) Uani 1 1 d . . . . .
H02W H 0.148323 0.542470 0.358367 0.056 Uiso 1 1 calc R U . . .
C02X C 0.6577(6) 0.5724(15) 0.9975(6) 0.067(5) Uani 1 1 d . . . . .
H02X H 0.635287 0.595481 0.977351 0.081 Uiso 1 1 calc R U . . .
C02Y C -0.0256(4) 0.1965(12) 0.1433(5) 0.052(3) Uani 1 1 d . . . . .
H02Y H -0.022457 0.204947 0.117479 0.063 Uiso 1 1 calc R U . . .
C030 C 0.1234(7) 0.3793(18) 0.1115(7) 0.088(8) Uani 1 1 d . . . . .
H030 H 0.127886 0.434839 0.127133 0.106 Uiso 1 1 calc R U . . .
C30 C 0.1627(6) 0.1727(12) 0.4969(5) 0.063(5) Uani 1 1 d . . . . .
H30 H 0.141782 0.149106 0.475100 0.076 Uiso 1 1 calc R U . . .
C031 C 0.7106(4) 0.3438(11) 1.0242(4) 0.046(3) Uani 1 1 d . . . . .
C31 C 0.1722(5) 0.5300(12) 0.4181(4) 0.053(4) Uani 1 1 d . . . . .
H31 H 0.168534 0.464612 0.419342 0.063 Uiso 1 1 calc R U . . .
N33 N 0.2448(4) 0.4324(9) 0.5570(4) 0.049(3) Uani 1 1 d . . . . .
N32 N 0.3490(4) 0.6419(9) 0.6442(3) 0.045(3) Uani 1 1 d . . . . .
C034 C 0.1928(4) 0.6766(11) 0.4509(4) 0.046(3) Uani 1 1 d . . . . .
H034 H 0.204898 0.712875 0.474308 0.055 Uiso 1 1 calc R U . . .
N34 N 0.1955(3) 0.4421(9) 0.4938(3) 0.043(3) Uani 1 1 d . . . . .
N35 N 0.1166(4) 0.6369(11) 0.2831(4) 0.054(3) Uani 1 1 d . . . . .
C036 C 0.0724(4) 0.4178(11) 0.2004(4) 0.046(3) Uani 1 1 d . . . . .
N36 N -0.0623(4) 0.1284(10) 0.1822(4) 0.055(3) Uani 1 1 d . . . . .
N37 N 0.0915(4) 0.4026(10) 0.1732(4) 0.054(3) Uani 1 1 d . . . . .
C038 C 0.6180(5) 0.5296(13) 0.5725(6) 0.061(4) Uani 1 1 d . . . . .
H038 H 0.619134 0.590542 0.562225 0.073 Uiso 1 1 calc R U . . .
N38 N 0.0465(3) 0.2804(9) 0.1451(4) 0.044(2) Uani 1 1 d . . . . .
C039 C 0.6387(5) 0.1348(17) 0.7581(6) 0.076(7) Uani 1 1 d . . . . .
H039 H 0.663309 0.107931 0.760795 0.091 Uiso 1 1 calc R U . . .
N39 N 0.0427(4) 0.3659(10) 0.2026(4) 0.047(3) Uani 1 1 d . . . . .
C03B C 0.0908(6) 0.2380(16) 0.0912(6) 0.071(5) Uani 1 1 d . . . . .
H03B H 0.072247 0.192289 0.092520 0.085 Uiso 1 1 calc R U . . .
C03C C 0.6670(5) 0.4806(13) 0.9975(5) 0.060(4) Uani 1 1 d . . . . .
H03C H 0.651222 0.440865 0.976998 0.072 Uiso 1 1 calc R U . . .
C03G C 0.2090(5) 0.1503(13) 0.5589(5) 0.055(4) Uani 1 1 d . . . . .
H03G H 0.221260 0.109886 0.580803 0.065 Uiso 1 1 calc R U . . .
C03J C 0.2977(5) 0.6549(13) 0.5819(5) 0.059(4) Uani 1 1 d . . . . .
H03J H 0.282666 0.692802 0.560269 0.071 Uiso 1 1 calc R U . . .
C03K C 0.0668(5) 0.5292(15) 0.2503(4) 0.057(4) Uani 1 1 d . . . . .
H03K H 0.041873 0.504945 0.248116 0.069 Uiso 1 1 calc R U . . .
C03M C 0.1443(7) 0.3640(17) 0.0847(7) 0.082(6) Uani 1 1 d . . . . .
H03M H 0.162376 0.409802 0.082349 0.098 Uiso 1 1 calc R U . . .
C03R C 0.6709(6) 0.2088(14) 0.9143(5) 0.063(4) Uani 1 1 d . . . . .
H03R H 0.669880 0.274979 0.914124 0.075 Uiso 1 1 calc R U . . .
C40 C 0.0817(5) 0.6016(13) 0.2757(5) 0.056(4) Uani 1 1 d . . . . .
H40 H 0.065382 0.628999 0.289284 0.067 Uiso 1 1 calc R U . . .
C41 C -0.0082(5) 0.2281(11) 0.2141(4) 0.050(3) Uani 1 1 d . . . . .
H41 H 0.007717 0.256304 0.238398 0.060 Uiso 1 1 calc R U . . .
C43 C 0.1124(7) 0.2285(14) 0.0651(7) 0.072(5) Uani 1 1 d . . . . .
H43 H 0.107538 0.175708 0.047769 0.087 Uiso 1 1 calc R U . . .
N44 N 0.1397(4) 0.2884(11) 0.0627(4) 0.054(3) Uani 1 1 d . . . . .
O411 O 0.3101(4) -0.7697(11) 0.3370(6) 0.097(5) Uani 1 1 d D U . . .
O415 O 0.3134(5) -0.8974(13) 0.3005(6) 0.102(5) Uani 1 1 d D U . . .
C401 C 0.2777(5) -0.6138(14) 0.3308(7) 0.085(6) Uani 1 1 d D U . . .
C402 C 0.3082(7) -0.5713(17) 0.3231(9) 0.103(7) Uani 1 1 d D U . . .
H402 H 0.329040 -0.607625 0.320133 0.123 Uiso 1 1 calc R U . . .
C403 C 0.3088(6) -0.4736(17) 0.3194(10) 0.113(10) Uani 1 1 d D U . . .
H403 H 0.330502 -0.443422 0.315181 0.136 Uiso 1 1 calc R U . . .
C404 C 0.2768(6) -0.4210(18) 0.3221(8) 0.107(9) Uani 1 1 d D U . . .
H404 H 0.276376 -0.354934 0.319803 0.128 Uiso 1 1 calc R U . . .
C405 C 0.2459(7) -0.4693(16) 0.3282(8) 0.112(9) Uani 1 1 d D U . . .
H405 H 0.223798 -0.434529 0.328848 0.135 Uiso 1 1 calc R U . . .
C406 C 0.2453(5) -0.5610(15) 0.3331(6) 0.086(6) Uani 1 1 d D U . . .
C407 C 0.2122(5) -0.6139(17) 0.3365(6) 0.095(7) Uani 1 1 d D U . . .
H40A H 0.188615 -0.574425 0.328046 0.114 Uiso 1 1 calc R U . . .
H40B H 0.216953 -0.632003 0.365134 0.114 Uiso 1 1 calc R U . . .
C408 C 0.2056(6) -0.7020(16) 0.3100(7) 0.087(6) Uani 1 1 d D U . . .
H40C H 0.203043 -0.684733 0.281753 0.105 Uiso 1 1 calc R U . . .
H40D H 0.181202 -0.733115 0.310072 0.105 Uiso 1 1 calc R U . . .
C409 C 0.2408(5) -0.7702(15) 0.3269(7) 0.091(6) Uani 1 1 d D U . . .
H409 H 0.235861 -0.810288 0.348323 0.109 Uiso 1 1 calc R U . . .
C410 C 0.2797(5) -0.7140(13) 0.3461(6) 0.085(6) Uani 1 1 d D U . . .
H410 H 0.285367 -0.712536 0.376103 0.102 Uiso 1 1 calc R U . . .
C412 C 0.2944(5) -0.8408(16) 0.3105(7) 0.089(6) Uani 1 1 d D U . . .
C413 C 0.2509(5) -0.8307(17) 0.2973(7) 0.097(7) Uani 1 1 d D U . . .
H413 H 0.243233 -0.796227 0.270986 0.116 Uiso 1 1 calc R U . . .
C414 C 0.2312(7) -0.9325(18) 0.2882(10) 0.110(9) Uani 1 1 d D U . . .
H41A H 0.240497 -0.964550 0.268175 0.165 Uiso 1 1 calc R U . . .
H41B H 0.238236 -0.968917 0.313301 0.165 Uiso 1 1 calc R U . . .
H41C H 0.202877 -0.925882 0.277650 0.165 Uiso 1 1 calc R U . . .
Zn11 Zn 0.1408(2) 0.7407(8) 0.3256(4) 0.0450(11) Uani 0.740(15) 1 d . . P A 1
I12 I 0.08416(9) 0.8385(2) 0.32945(9) 0.0669(10) Uani 0.740(15) 1 d . . P A 1
I11 I 0.20421(6) 0.79884(19) 0.31628(8) 0.0620(8) Uani 0.740(15) 1 d . . P A 1
I21 I 0.38765(13) 0.6725(4) 0.75807(12) 0.0534(13) Uani 0.73(5) 1 d . . P B 1
I31 I 0.1266(4) 0.3017(6) -0.0528(4) 0.064(2) Uani 0.60(10) 1 d . . P C 1
I61 I 0.58585(19) -0.1082(2) 0.82422(13) 0.0773(15) Uani 0.90(2) 1 d . U P D 1
Zn12 Zn 0.1300(10) 0.740(3) 0.3251(12) 0.086(9) Uani 0.260(15) 1 d . . P A 2
I13 I 0.1864(13) 0.8198(14) 0.3060(7) 0.173(10) Uani 0.260(15) 1 d . . P A 2
I14 I 0.0745(7) 0.8223(13) 0.3281(5) 0.202(11) Uani 0.260(15) 1 d . . P A 2
I23 I 0.3772(15) 0.694(3) 0.7532(7) 0.091(6) Uani 0.27(5) 1 d . . P B 2
I33 I 0.1201(15) 0.2992(12) -0.0482(10) 0.087(5) Uani 0.40(10) 1 d . . P C 2
I62 I 0.569(2) -0.088(3) 0.8291(6) 0.086(10) Uani 0.10(2) 1 d . U P D 2
O451 O 0.6012(8) 0.5175(17) 1.1167(8) 0.163(10) Uani 1 1 d D U . . .
O455 O 0.6219(12) 0.480(3) 1.0651(9) 0.226(18) Uani 1 1 d D U . . .
C441 C 0.5792(8) 0.449(2) 1.1702(12) 0.154(12) Uani 1 1 d D U . . .
C442 C 0.5439(9) 0.490(2) 1.1614(14) 0.165(13) Uani 1 1 d D U . . .
H442 H 0.539381 0.546514 1.146125 0.197 Uiso 1 1 calc R U . . .
C443 C 0.5137(9) 0.453(3) 1.1739(15) 0.163(13) Uani 1 1 d D U . . .
H443 H 0.490218 0.486550 1.170141 0.195 Uiso 1 1 calc R U . . .
C444 C 0.5194(8) 0.364(3) 1.1922(11) 0.138(11) Uani 1 1 d D U . . .
H444 H 0.498979 0.330773 1.197953 0.166 Uiso 1 1 calc R U . . .
C445 C 0.5562(7) 0.328(2) 1.2011(8) 0.134(11) Uani 1 1 d D U . . .
H445 H 0.562203 0.275468 1.218784 0.161 Uiso 1 1 calc R U . . .
C446 C 0.5843(8) 0.359(2) 1.1875(11) 0.157(12) Uani 1 1 d D U . . .
C447 C 0.6223(9) 0.313(3) 1.1998(14) 0.198(16) Uani 1 1 d D U . . .
H44A H 0.623416 0.268823 1.178358 0.238 Uiso 1 1 calc R U . . .
H44B H 0.625136 0.276410 1.224724 0.238 Uiso 1 1 calc R U . . .
C448 C 0.6564(10) 0.382(3) 1.2078(11) 0.23(2) Uani 1 1 d D U . . .
H44C H 0.657485 0.421737 1.231383 0.280 Uiso 1 1 calc R U . . .
H44D H 0.681205 0.347353 1.213915 0.280 Uiso 1 1 calc R U . . .
C449 C 0.6502(9) 0.442(3) 1.1699(10) 0.205(16) Uani 1 1 d D U . . .
H449 H 0.672597 0.486252 1.174696 0.247 Uiso 1 1 calc R U . . .
C450 C 0.6112(8) 0.5015(19) 1.1602(8) 0.136(10) Uani 1 1 d D U . . .
H450 H 0.616418 0.562209 1.175086 0.164 Uiso 1 1 calc R U . . .
C452 C 0.6260(14) 0.472(3) 1.1001(10) 0.197(15) Uani 1 1 d D U . . .
C453 C 0.6441(12) 0.394(3) 1.1304(11) 0.214(17) Uani 1 1 d D U . . .
H453 H 0.624165 0.344398 1.127575 0.257 Uiso 1 1 calc R U . . .
C454 C 0.6800(14) 0.350(4) 1.1179(17) 0.28(3) Uani 1 1 d D U . . .
H45A H 0.670103 0.322051 1.090981 0.423 Uiso 1 1 calc R U . . .
H45B H 0.698521 0.399973 1.117458 0.423 Uiso 1 1 calc R U . . .
H45C H 0.693163 0.302833 1.137679 0.423 Uiso 1 1 calc R U . . .
O431 O 0.5863(6) -0.1454(14) 0.4807(6) 0.135(7) Uani 1 1 d D U . . .
O435 O 0.5773(8) -0.2577(15) 0.4339(7) 0.144(9) Uani 1 1 d D U . . .
C421 C 0.6014(6) 0.0078(16) 0.5102(7) 0.108(8) Uani 1 1 d D U . . .
C422 C 0.6233(7) -0.019(2) 0.5487(6) 0.107(8) Uani 1 1 d D U . . .
H422 H 0.617041 -0.074744 0.560179 0.129 Uiso 1 1 calc R U . . .
C423 C 0.6550(8) 0.0358(18) 0.5706(7) 0.115(9) Uani 1 1 d D U . . .
H423 H 0.673042 0.012542 0.594812 0.138 Uiso 1 1 calc R U . . .
C424 C 0.6598(9) 0.1265(17) 0.5565(7) 0.112(8) Uani 1 1 d D U . . .
H424 H 0.677837 0.170265 0.572486 0.135 Uiso 1 1 calc R U . . .
C425 C 0.6366(7) 0.1458(18) 0.5181(7) 0.116(9) Uani 1 1 d D U . . .
H425 H 0.640458 0.204637 0.507432 0.139 Uiso 1 1 calc R U . . .
C426 C 0.6091(7) 0.0920(16) 0.4938(7) 0.108(8) Uani 1 1 d D U . . .
C427 C 0.5894(9) 0.1175(17) 0.4510(8) 0.130(10) Uani 1 1 d D U . . .
H42A H 0.607891 0.151634 0.440396 0.156 Uiso 1 1 calc R U . . .
H42B H 0.567350 0.159682 0.449396 0.156 Uiso 1 1 calc R U . . .
C428 C 0.5742(7) 0.0310(18) 0.4243(8) 0.111(8) Uani 1 1 d D U . . .
H42C H 0.596432 -0.007611 0.423081 0.134 Uiso 1 1 calc R U . . .
H42D H 0.559704 0.051173 0.396378 0.134 Uiso 1 1 calc R U . . .
C429 C 0.5470(7) -0.0285(16) 0.4414(7) 0.123(9) Uani 1 1 d D U . . .
H429 H 0.523462 0.009031 0.440450 0.147 Uiso 1 1 calc R U . . .
C430 C 0.5693(6) -0.0561(15) 0.4869(6) 0.105(7) Uani 1 1 d D U . . .
H430 H 0.550385 -0.065960 0.502110 0.126 Uiso 1 1 calc R U . . .
C432 C 0.5682(8) -0.1842(19) 0.4436(7) 0.122(10) Uani 1 1 d D U . . .
C433 C 0.5345(6) -0.1201(18) 0.4215(7) 0.115(9) Uani 1 1 d D U . . .
H433 H 0.531730 -0.116663 0.392008 0.137 Uiso 1 1 calc R U . . .
C434 C 0.4969(9) -0.172(3) 0.4283(11) 0.23(3) Uani 1 1 d D U . . .
H43A H 0.492120 -0.231334 0.413502 0.344 Uiso 1 1 calc R U . . .
H43B H 0.502014 -0.184284 0.457263 0.344 Uiso 1 1 calc R U . . .
H43C H 0.473935 -0.132070 0.418371 0.344 Uiso 1 1 calc R U . . .
O471 O 0.4059(7) -0.1008(14) 0.3717(6) 0.137(8) Uani 1 1 d D U . . .
O475 O 0.3855(12) -0.235(2) 0.3891(9) 0.25(2) Uani 1 1 d D U . . .
C461 C 0.4348(8) 0.021(2) 0.3383(9) 0.170(15) Uani 1 1 d D U . . .
C462 C 0.4376(10) 0.094(2) 0.3643(11) 0.24(2) Uani 1 1 d D U . . .
H462 H 0.418163 0.100940 0.377101 0.285 Uiso 1 1 calc R U . . .
C463 C 0.4677(12) 0.161(3) 0.3730(14) 0.24(2) Uani 1 1 d D U . . .
H463 H 0.468937 0.210615 0.391307 0.285 Uiso 1 1 calc R U . . .
C464 C 0.4961(12) 0.150(3) 0.3534(14) 0.26(3) Uani 1 1 d D U . . .
H464 H 0.515961 0.194373 0.355846 0.313 Uiso 1 1 calc R U . . .
C465 C 0.4932(11) 0.070(3) 0.3307(15) 0.25(2) Uani 1 1 d D U . . .
H465 H 0.512995 0.061261 0.318446 0.299 Uiso 1 1 calc R U . . .
C466 C 0.4665(9) 0.004(3) 0.3237(11) 0.201(18) Uani 1 1 d D U . . .
C467 C 0.4665(13) -0.074(3) 0.2971(15) 0.23(2) Uani 1 1 d D U . . .
H46A H 0.493751 -0.092004 0.301027 0.274 Uiso 1 1 calc R U . . .
H46B H 0.455118 -0.052757 0.268784 0.274 Uiso 1 1 calc R U . . .
C468 C 0.4443(11) -0.161(3) 0.3031(13) 0.22(2) Uani 1 1 d D U . . .
H46C H 0.458777 -0.191769 0.328828 0.262 Uiso 1 1 calc R U . . .
H46D H 0.441913 -0.205264 0.280723 0.262 Uiso 1 1 calc R U . . .
C469 C 0.4033(9) -0.133(2) 0.3040(8) 0.194(17) Uani 1 1 d D U . . .
H469 H 0.387605 -0.114372 0.275957 0.232 Uiso 1 1 calc R U . . .
C470 C 0.4028(8) -0.0488(18) 0.3334(8) 0.164(14) Uani 1 1 d D U . . .
H470 H 0.377091 -0.016503 0.323642 0.197 Uiso 1 1 calc R U . . .
C472 C 0.3909(11) -0.1891(18) 0.3633(8) 0.178(16) Uani 1 1 d D U . . .
C473 C 0.3810(10) -0.205(2) 0.3179(8) 0.21(2) Uani 1 1 d D U . . .
H473 H 0.390917 -0.267500 0.313430 0.257 Uiso 1 1 calc R U . . .
C474 C 0.3339(11) -0.208(4) 0.3022(14) 0.23(3) Uani 1 1 d D U . . .
H47A H 0.324949 -0.259973 0.314972 0.350 Uiso 1 1 calc R U . . .
H47B H 0.323770 -0.149139 0.309420 0.350 Uiso 1 1 calc R U . . .
H47C H 0.324648 -0.215401 0.272742 0.350 Uiso 1 1 calc R U . . .
O491 O 0.1949(6) -0.5049(18) 0.1872(10) 0.177(11) Uani 1 1 d D U . . .
O495 O 0.1772(11) -0.370(3) 0.1572(19) 0.35(3) Uani 1 1 d D U . . .
C481 C 0.2284(6) -0.6550(16) 0.1961(8) 0.101(7) Uani 1 1 d D U . . .
C482 C 0.1961(7) -0.7043(18) 0.1962(9) 0.108(8) Uani 1 1 d D U . . .
H482 H 0.177039 -0.676244 0.205979 0.130 Uiso 1 1 calc R U . . .
C483 C 0.1912(7) -0.7970(18) 0.1818(9) 0.104(8) Uani 1 1 d D U . . .
H483 H 0.167304 -0.828942 0.177944 0.124 Uiso 1 1 calc R U . . .
C484 C 0.2227(8) -0.841(2) 0.1733(11) 0.133(11) Uani 1 1 d D U . . .
H484 H 0.223190 -0.906478 0.169289 0.159 Uiso 1 1 calc R U . . .
C485 C 0.2525(9) -0.785(2) 0.1712(12) 0.143(12) Uani 1 1 d D U . . .
H485 H 0.269160 -0.806851 0.157016 0.172 Uiso 1 1 calc R U . . .
C486 C 0.2594(7) -0.7007(18) 0.1879(11) 0.129(10) Uani 1 1 d D U . . .
C487 C 0.2942(8) -0.647(2) 0.1890(11) 0.160(13) Uani 1 1 d D U . . .
H48A H 0.308079 -0.678972 0.172311 0.192 Uiso 1 1 calc R U . . .
H48B H 0.312011 -0.644255 0.217209 0.192 Uiso 1 1 calc R U . . .
C488 C 0.2827(8) -0.548(2) 0.1728(10) 0.151(13) Uani 1 1 d D U . . .
H48C H 0.263772 -0.551135 0.145246 0.182 Uiso 1 1 calc R U . . .
H48D H 0.305958 -0.513912 0.171375 0.182 Uiso 1 1 calc R U . . .
C489 C 0.2645(6) -0.4961(18) 0.2014(8) 0.114(9) Uani 1 1 d D U . . .
H489 H 0.285165 -0.486642 0.227944 0.137 Uiso 1 1 calc R U . . .
C490 C 0.2307(6) -0.5541(16) 0.2091(9) 0.121(9) Uani 1 1 d D U . . .
H490 H 0.233874 -0.551819 0.238675 0.146 Uiso 1 1 calc R U . . .
C492 C 0.2035(9) -0.423(2) 0.1696(15) 0.24(2) Uani 1 1 d D U . . .
C493 C 0.2469(9) -0.403(2) 0.1866(13) 0.202(18) Uani 1 1 d D U . . .
H493 H 0.256731 -0.380840 0.164363 0.242 Uiso 1 1 calc R U . . .
C494 C 0.2523(13) -0.321(3) 0.2203(16) 0.26(3) Uani 1 1 d D U . . .
H49A H 0.239698 -0.263959 0.207084 0.390 Uiso 1 1 calc R U . . .
H49B H 0.240384 -0.340774 0.240635 0.390 Uiso 1 1 calc R U . . .
H49C H 0.280061 -0.309323 0.233486 0.390 Uiso 1 1 calc R U . . .
C501 C 0.510(2) 0.622(6) 1.0120(19) 0.20(2) Uani 0.5 1 d D U P E -1
H50G H 0.511752 0.661898 1.035897 0.234 Uiso 0.5 1 calc R U P E -1
H50H H 0.483514 0.593287 1.003506 0.234 Uiso 0.5 1 calc R U P E -1
C502 C 0.514(2) 0.685(5) 0.977(2) 0.20(2) Uani 0.5 1 d D U P E -1
H50I H 0.492020 0.731144 0.968293 0.245 Uiso 0.5 1 calc R U P E -1
H50J H 0.538604 0.719313 0.985050 0.245 Uiso 0.5 1 calc R U P E -1
C503 C 0.511(2) 0.615(6) 0.9424(18) 0.21(2) Uani 0.5 1 d D U P E -1
H50K H 0.489462 0.571002 0.938880 0.247 Uiso 0.5 1 calc R U P E -1
H50L H 0.507710 0.647726 0.916475 0.247 Uiso 0.5 1 calc R U P E -1
C504 C 0.551(2) 0.560(7) 0.955(2) 0.22(2) Uani 0.5 1 d D U P E -1
H50M H 0.552760 0.522754 0.931684 0.259 Uiso 0.5 1 calc R U P E -1
H50N H 0.572708 0.603974 0.963217 0.259 Uiso 0.5 1 calc R U P E -1
C505 C 0.550(2) 0.497(5) 0.990(3) 0.22(3) Uani 0.5 1 d D U P E -1
H50O H 0.576499 0.468082 1.000891 0.262 Uiso 0.5 1 calc R U P E -1
H50P H 0.531510 0.445890 0.979224 0.262 Uiso 0.5 1 calc R U P E -1
C506 C 0.540(3) 0.546(6) 1.024(2) 0.22(3) Uani 0.5 1 d D U P E -1
H50Q H 0.564523 0.574043 1.042064 0.261 Uiso 0.5 1 calc R U P E -1
H50R H 0.531565 0.498558 1.039491 0.261 Uiso 0.5 1 calc R U P E -1
C507 C 0.5211(14) 0.425(4) 0.4500(13) 0.122(14) Uani 0.5 1 d D U P F -1
H50A H 0.546837 0.394697 0.455810 0.146 Uiso 0.5 1 calc R U P F -1
H50B H 0.517173 0.464941 0.425943 0.146 Uiso 0.5 1 calc R U P F -1
C508 C 0.5219(15) 0.486(3) 0.4851(15) 0.127(14) Uani 0.5 1 d D U P F -1
H50C H 0.502990 0.537350 0.476753 0.153 Uiso 0.5 1 calc R U P F -1
H50D H 0.548176 0.511689 0.498166 0.153 Uiso 0.5 1 calc R U P F -1
C509 C 0.5102(19) 0.416(4) 0.5140(13) 0.155(17) Uani 0.5 1 d D U P F -1
H50E H 0.481640 0.407279 0.505498 0.186 Uiso 0.5 1 calc R U P F -1
H50F H 0.519183 0.438703 0.542309 0.186 Uiso 0.5 1 calc R U P F -1
C510 C 0.531(2) 0.322(4) 0.510(2) 0.18(2) Uani 0.5 1 d D U P F -1
H51A H 0.556286 0.335030 0.504436 0.217 Uiso 0.5 1 calc R U P F -1
H51B H 0.536761 0.283584 0.534354 0.217 Uiso 0.5 1 calc R U P F -1
C511 C 0.502(3) 0.272(4) 0.4728(19) 0.18(2) Uani 0.5 1 d D U P F -1
H51C H 0.515042 0.219608 0.463716 0.212 Uiso 0.5 1 calc R U P F -1
H51D H 0.479772 0.248463 0.480050 0.212 Uiso 0.5 1 calc R U P F -1
C512 C 0.4892(18) 0.347(4) 0.4393(17) 0.158(19) Uani 0.5 1 d D U P F -1
H51E H 0.463735 0.373277 0.438439 0.190 Uiso 0.5 1 calc R U P F -1
H51F H 0.486860 0.319431 0.412595 0.190 Uiso 0.5 1 calc R U P F -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'
I I -0.3257 6.8362 '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'
O O 0.0492 0.0322 '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'
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
N36 Zn1 N15 100.5(6) . 1_454
N36 Zn1 I002 109.1(4) . .
N15 Zn1 I002 109.5(4) 1_454 .
N36 Zn1 I008 108.5(4) . .
N15 Zn1 I008 106.5(4) 1_454 .
I002 Zn1 I008 120.89(10) . .
N44 Zn2 N12 101.2(6) . 3_444
N44 Zn2 I33 108.1(15) . .
N12 Zn2 I33 106.9(5) 3_444 .
N44 Zn2 I004 105.5(4) . .
N12 Zn2 I004 110.6(4) 3_444 .
I33 Zn2 I004 122.5(12) . .
N44 Zn2 I31 115.2(5) . .
N12 Zn2 I31 106.4(4) 3_444 .
I004 Zn2 I31 116.9(3) . .
N016 Zn4 N01C 101.1(6) 3_445 .
N016 Zn4 I006 110.9(4) 3_445 .
N01C Zn4 I006 110.9(4) . .
N016 Zn4 I001 106.5(4) 3_445 .
N01C Zn4 I001 110.4(4) . .
I006 Zn4 I001 115.94(10) . .
N018 Zn5 N32 101.2(5) . .
N018 Zn5 I23 117.1(15) . .
N32 Zn5 I23 105.6(8) . .
N018 Zn5 I003 107.4(4) . .
N32 Zn5 I003 107.6(4) . .
I23 Zn5 I003 116.5(8) . .
N018 Zn5 I21 106.4(4) . .
N32 Zn5 I21 109.6(4) . .
I003 Zn5 I21 122.65(16) . .
N16 Zn6 N17 102.1(6) . .
N16 Zn6 I61 106.2(4) . .
N17 Zn6 I61 108.5(5) . .
N16 Zn6 I00B 105.7(4) . .
N17 Zn6 I00B 110.1(5) . .
I61 Zn6 I00B 122.3(2) . .
N16 Zn6 I62 98.3(7) . .
N17 Zn6 I62 100.9(12) . .
I00B Zn6 I62 135.1(13) . .
C025 C7 C01S 119.1(15) . .
C03R C8 N16 122.7(17) . .
C024 C9 N12 122.6(16) . .
C01Y C11 C02B 119.0(15) . .
C02E C10 C01Y 120.5(16) . .
C02X N12 C9 118.2(15) . .
C02X N12 Zn2 119.8(11) . 3_556
C9 N12 Zn2 121.9(12) . 3_556
C027 N13 C031 116.1(14) . .
C02L N14 C027 114.4(14) . .
N38 C015 N39 126.0(13) . .
N38 C015 C02A 119.2(12) . .
N39 C015 C02A 114.8(13) . .
C02B N15 C02E 120.5(14) . .
C02B N15 Zn1 120.7(12) . 1_656
C02E N15 Zn1 118.8(11) . 1_656
C038 N016 C25 119.6(15) . .
C038 N016 Zn4 123.5(12) . 3
C25 N016 Zn4 116.9(12) . 3
C01S N16 C8 119.2(15) . .
C01S N16 Zn6 119.6(12) . .
C8 N16 Zn6 121.1(11) . .
C039 N17 C02S 122.1(14) . .
C039 N17 Zn6 118.7(12) . .
C02S N17 Zn6 119.2(13) . .
C02R N018 C23 121.5(15) . .
C02R N018 Zn5 117.5(11) . .
C23 N018 Zn5 120.9(12) . .
C02I N18 C02C 116.3(15) . .
C21 N19 C02C 114.9(14) . .
C03G N01C C30 117.7(15) . .
C03G N01C Zn4 125.7(12) . .
C30 N01C Zn4 116.7(11) . .
N01J C01D N34 124.7(13) . .
N01J C01D C01R 119.6(14) . .
N34 C01D C01R 115.7(13) . .
C031 N01E C02L 112.2(14) . .
C029 C01F C20 119.0(16) . .
C029 C01F C21 120.9(15) . .
C20 C01F C21 119.9(15) . .
C01D N01J C27 116.8(14) . .
C02W N01L C02P 118.1(13) . .
C02W N01L Zn11 123.8(11) . .
C02P N01L Zn11 118.0(12) . .
C02W N01L Zn12 121.8(14) . .
C02P N01L Zn12 119.5(16) . .
C21 N01M C02I 109.8(14) . .
C03J C01N C02G 118.7(14) . .
C03J C01N C27 121.5(13) . .
C02G C01N C27 119.7(14) . .
C29 C01Q C01X 117.6(16) . .
C29 C01Q C28 119.3(16) . .
C01X C01Q C28 123.1(15) . .
C034 C01R C31 119.9(13) . .
C034 C01R C01D 121.6(13) . .
C31 C01R C01D 118.5(14) . .
N16 C01S C7 120.9(17) . .
C03J C01V N32 123.3(18) . .
C03G C01X C01Q 118.5(15) . .
C11 C01Y C10 117.2(15) . .
C11 C01Y C02L 120.7(14) . .
C10 C01Y C02L 121.8(16) . .
C02R C01Z C22 116.8(15) . .
N38 C020 N37 125.5(15) . .
N38 C020 C023 118.8(14) . .
N37 C020 C023 115.7(14) . .
C02S C20 C01F 116.8(18) . .
N35 C021 C02K 125.1(18) . .
N19 C21 N01M 129.4(15) . .
N19 C21 C01F 115.7(14) . .
N01M C21 C01F 114.8(14) . .
C22 C022 C23 119.5(15) . .
C022 C22 C01Z 119.2(14) . .
C022 C22 C02I 122.2(14) . .
C01Z C22 C02I 118.5(14) . .
C030 C023 C03B 117.4(16) . .
C030 C023 C020 120.7(15) . .
C03B C023 C020 121.9(15) . .
N018 C23 C022 120.3(15) . .
C02F C024 C9 117.4(15) . .
C026 C24 C038 119.5(17) . .
C03R C025 C7 116.9(16) . .
C03R C025 C027 120.8(15) . .
C7 C025 C027 121.7(13) . .
C02D C25 N016 121.8(18) . .
C24 C026 C02D 118.4(17) . .
C24 C026 C02C 121.0(17) . .
C02D C026 C02C 120.5(16) . .
C02G C26 N32 123.4(14) . .
N13 C027 N14 124.8(15) . .
N13 C027 C025 117.5(14) . .
N14 C027 C025 117.7(14) . .
N33 C27 N01J 122.2(13) . .
N33 C27 C01N 121.1(13) . .
N01J C27 C01N 116.7(14) . .
N34 C28 N33 125.6(16) . .
N34 C28 C01Q 113.2(15) . .
N33 C28 C01Q 121.2(14) . .
C01F C029 C039 119.7(16) . .
C01Q C29 C30 118.7(15) . .
C02Y C02A C015 122.3(15) . .
C02Y C02A C41 115.3(15) . .
C015 C02A C41 122.4(13) . .
N15 C02B C11 121.8(16) . .
N19 C02C N18 123.2(15) . .
N19 C02C C026 116.8(14) . .
N18 C02C C026 120.0(15) . .
C25 C02D C026 120.0(17) . .
N15 C02E C10 121.0(16) . .
C024 C02F C03C 119.5(16) . .
C024 C02F C031 120.2(14) . .
C03C C02F C031 120.3(14) . .
C26 C02G C01N 117.8(16) . .
N18 C02I N01M 126.4(16) . .
N18 C02I C22 119.2(16) . .
N01M C02I C22 114.5(15) . .
C03K C02J C02K 117.7(17) . .
C03K C02J C036 122.7(15) . .
C02K C02J C036 119.5(16) . .
C02J C02K C021 118.2(19) . .
N14 C02L N01E 126.4(14) . .
N14 C02L C01Y 115.9(14) . .
N01E C02L C01Y 117.6(14) . .
N36 C02N C41 125.1(15) . .
C02Y C02O N36 123.6(15) . .
N01L C02P C034 122.4(14) . .
N018 C02R C01Z 122.5(16) . .
N17 C02S C20 121.3(18) . .
N01L C02W C31 124.0(13) . .
N12 C02X C03C 121.0(17) . .
C02O C02Y C02A 121.8(16) . .
C023 C030 C03M 121.8(18) . .
N01C C30 C29 122.1(15) . .
N01E C031 N13 125.8(15) . .
N01E C031 C02F 116.5(14) . .
N13 C031 C02F 117.6(13) . .
C02W C31 C01R 117.1(14) . .
C27 N33 C28 117.7(13) . .
C26 N32 C01V 117.1(14) . .
C26 N32 Zn5 120.5(10) . .
C01V N32 Zn5 122.4(12) . .
C01R C034 C02P 118.0(13) . .
C28 N34 C01D 112.8(13) . .
C021 N35 C40 113.7(16) . .
C021 N35 Zn12 131.5(16) . .
C40 N35 Zn12 114.8(16) . .
C021 N35 Zn11 120.9(13) . .
C40 N35 Zn11 125.4(12) . .
N39 C036 N37 123.5(14) . .
N39 C036 C02J 119.8(13) . .
N37 C036 C02J 116.6(14) . .
C02N N36 C02O 115.5(13) . .
C02N N36 Zn1 123.8(11) . .
C02O N36 Zn1 120.7(11) . .
C020 N37 C036 115.4(14) . .
N016 C038 C24 120.5(17) . .
C015 N38 C020 114.3(13) . .
N17 C039 C029 120.8(16) . .
C036 N39 C015 115.2(12) . .
C43 C03B C023 117.3(19) . .
C02X C03C C02F 121.1(18) . .
C01X C03G N01C 125.0(16) . .
C01V C03J C01N 119.3(15) . .
C02J C03K C40 119.5(17) . .
N44 C03M C030 121.9(17) . .
C8 C03R C025 120.5(18) . .
N35 C40 C03K 125.6(18) . .
C02N C41 C02A 118.7(14) . .
N44 C43 C03B 124.4(17) . .
C03M N44 C43 117.1(15) . .
C03M N44 Zn2 121.0(12) . .
C43 N44 Zn2 121.4(12) . .
C412 O411 C410 111.7(13) . .
C402 C401 C406 120.6(18) . .
C402 C401 C410 122.5(18) . .
C406 C401 C410 115.6(15) . .
C401 C402 C403 120(2) . .
C402 C403 C404 119.3(18) . .
C405 C404 C403 118(2) . .
C406 C405 C404 124(2) . .
C405 C406 C401 118.3(18) . .
C405 C406 C407 125(2) . .
C401 C406 C407 116.4(18) . .
C406 C407 C408 110.8(17) . .
C407 C408 C409 109.4(15) . .
C413 C409 C408 117.1(19) . .
C413 C409 C410 102.0(13) . .
C408 C409 C410 110.7(16) . .
O411 C410 C401 113.1(15) . .
O411 C410 C409 105.2(14) . .
C401 C410 C409 113.3(16) . .
O415 C412 O411 123.5(18) . .
O415 C412 C413 128.8(18) . .
O411 C412 C413 107.7(15) . .
C409 C413 C412 108.1(15) . .
C409 C413 C414 118.3(18) . .
C412 C413 C414 109.3(19) . .
N01L Zn11 N35 103.8(7) . .
N01L Zn11 I12 105.7(6) . .
N35 Zn11 I12 105.4(5) . .
N01L Zn11 I11 102.8(5) . .
N35 Zn11 I11 109.7(6) . .
I12 Zn11 I11 127.2(5) . .
N35 Zn12 N01L 103.5(18) . .
N35 Zn12 I14 112.5(14) . .
N01L Zn12 I14 113.6(18) . .
N35 Zn12 I13 99.4(16) . .
N01L Zn12 I13 102.5(12) . .
I14 Zn12 I13 122.7(17) . .
C452 O451 C450 112(2) . .
C442 C441 C446 119(2) . .
C442 C441 C450 118(2) . .
C446 C441 C450 123(2) . .
C441 C442 C443 122(3) . .
C442 C443 C444 118(2) . .
C445 C444 C443 116(2) . .
C446 C445 C444 126(2) . .
C445 C446 C441 117(2) . .
C445 C446 C447 120(2) . .
C441 C446 C447 122(2) . .
C446 C447 C448 113(3) . .
C449 C448 C447 108(2) . .
C453 C449 C448 118(3) . .
C453 C449 C450 100.9(19) . .
C448 C449 C450 111(2) . .
O451 C450 C441 111(2) . .
O451 C450 C449 102.4(18) . .
C441 C450 C449 112(2) . .
O455 C452 O451 120(3) . .
O455 C452 C453 131(3) . .
O451 C452 C453 104(2) . .
C449 C453 C452 102(2) . .
C449 C453 C454 122(3) . .
C452 C453 C454 108(3) . .
C432 O431 C430 113.3(17) . .
C422 C421 C426 121(2) . .
C422 C421 C430 117.5(19) . .
C426 C421 C430 121.7(19) . .
C421 C422 C423 119(2) . .
C422 C423 C424 120(2) . .
C425 C424 C423 115(2) . .
C426 C425 C424 128(2) . .
C425 C426 C421 117(2) . .
C425 C426 C427 121(2) . .
C421 C426 C427 122(2) . .
C426 C427 C428 112(2) . .
C427 C428 C429 111.0(19) . .
C433 C429 C428 116(2) . .
C433 C429 C430 103.3(16) . .
C428 C429 C430 109.6(18) . .
O431 C430 C421 108.8(18) . .
O431 C430 C429 100.2(16) . .
C421 C430 C429 116.8(18) . .
O435 C432 O431 122(2) . .
O435 C432 C433 130(2) . .
O431 C432 C433 107.5(19) . .
C429 C433 C432 102.7(16) . .
C429 C433 C434 119(2) . .
C432 C433 C434 103(2) . .
C472 O471 C470 110.8(17) . .
C462 C461 C466 118(2) . .
C462 C461 C470 119(2) . .
C466 C461 C470 122(2) . .
C461 C462 C463 124(3) . .
C462 C463 C464 117(3) . .
C465 C464 C463 116(3) . .
C466 C465 C464 128(3) . .
C465 C466 C461 117(3) . .
C465 C466 C467 121(3) . .
C461 C466 C467 121(2) . .
C466 C467 C468 116(3) . .
C467 C468 C469 110(3) . .
C473 C469 C468 117(3) . .
C473 C469 C470 101.4(19) . .
C468 C469 C470 114(2) . .
O471 C470 C461 113(2) . .
O471 C470 C469 100.5(18) . .
C461 C470 C469 115(2) . .
O475 C472 O471 120(3) . .
O475 C472 C473 132(3) . .
O471 C472 C473 108(2) . .
C469 C473 C472 105(2) . .
C469 C473 C474 122(3) . .
C472 C473 C474 103(2) . .
C492 O491 C490 110.3(18) . .
C482 C481 C486 119.9(19) . .
C482 C481 C490 117.5(18) . .
C486 C481 C490 122.4(18) . .
C481 C482 C483 120(2) . .
C482 C483 C484 118(2) . .
C485 C484 C483 117(2) . .
C486 C485 C484 124(2) . .
C485 C486 C481 117(2) . .
C485 C486 C487 122(2) . .
C481 C486 C487 119(2) . .
C486 C487 C488 110(2) . .
C487 C488 C489 109(2) . .
C493 C489 C488 115(2) . .
C493 C489 C490 105.2(18) . .
C488 C489 C490 111.7(18) . .
O491 C490 C481 110(2) . .
O491 C490 C489 105.5(18) . .
C481 C490 C489 115.4(18) . .
O495 C492 O491 115(3) . .
O495 C492 C493 129(3) . .
O491 C492 C493 110(2) . .
C489 C493 C492 104(2) . .
C489 C493 C494 117(3) . .
C492 C493 C494 107(3) . .
C506 C501 C502 113(4) . .
C503 C502 C501 103(3) . .
C504 C503 C502 107(4) . .
C505 C504 C503 107(3) . .
C504 C505 C506 114(4) . .
C505 C506 C501 117(4) . .
C508 C507 C512 116(3) . .
C507 C508 C509 102(3) . .
C508 C509 C510 104(3) . .
C511 C510 C509 104(3) . .
C512 C511 C510 106(3) . .
C511 C512 C507 107(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I001 Zn4 2.567(2) .
Zn1 N36 2.053(13) .
Zn1 N15 2.075(12) 1_454
Zn1 I002 2.540(3) .
Zn1 I008 2.547(3) .
Zn2 N44 2.049(14) .
Zn2 N12 2.066(14) 3_444
Zn2 I33 2.510(17) .
Zn2 I004 2.550(3) .
Zn2 I31 2.563(11) .
I003 Zn5 2.552(3) .
Zn4 N016 2.077(14) 3_445
Zn4 N01C 2.081(14) .
Zn4 I006 2.528(2) .
Zn5 N018 2.065(14) .
Zn5 N32 2.075(12) .
Zn5 I23 2.540(15) .
Zn5 I21 2.554(4) .
Zn6 N16 2.074(14) .
Zn6 N17 2.083(14) .
Zn6 I61 2.512(5) .
Zn6 I00B 2.552(3) .
Zn6 I62 2.96(6) .
C7 C025 1.41(2) .
C7 C01S 1.41(2) .
C8 C03R 1.33(2) .
C8 N16 1.37(2) .
C9 C024 1.38(3) .
C9 N12 1.38(2) .
C11 C01Y 1.36(3) .
C11 C02B 1.44(2) .
C10 C02E 1.38(3) .
C10 C01Y 1.41(2) .
N12 C02X 1.33(2) .
N13 C027 1.29(2) .
N13 C031 1.34(2) .
N14 C02L 1.32(2) .
N14 C027 1.353(19) .
C015 N38 1.319(19) .
C015 N39 1.364(17) .
C015 C02A 1.42(2) .
N15 C02B 1.30(2) .
N15 C02E 1.33(3) .
N016 C038 1.34(2) .
N016 C25 1.37(2) .
N16 C01S 1.30(2) .
N17 C039 1.35(2) .
N17 C02S 1.36(3) .
N018 C02R 1.30(2) .
N018 C23 1.34(2) .
N18 C02I 1.30(2) .
N18 C02C 1.35(2) .
N19 C21 1.29(2) .
N19 C02C 1.33(2) .
N01C C03G 1.33(2) .
N01C C30 1.36(2) .
C01D N01J 1.292(19) .
C01D N34 1.40(2) .
C01D C01R 1.477(18) .
N01E C031 1.334(19) .
N01E C02L 1.37(2) .
C01F C029 1.37(2) .
C01F C20 1.49(3) .
C01F C21 1.52(2) .
N01J C27 1.375(18) .
N01L C02W 1.33(2) .
N01L C02P 1.34(2) .
N01L Zn11 2.056(17) .
N01L Zn12 2.12(4) .
N01M C21 1.36(2) .
N01M C02I 1.37(2) .
C01N C03J 1.40(2) .
C01N C02G 1.42(2) .
C01N C27 1.464(19) .
C01Q C29 1.37(2) .
C01Q C01X 1.45(2) .
C01Q C28 1.48(3) .
C01R C034 1.36(2) .
C01R C31 1.411(19) .
C01V C03J 1.32(3) .
C01V N32 1.38(2) .
C01X C03G 1.31(3) .
C01Y C02L 1.48(2) .
C01Z C02R 1.41(2) .
C01Z C22 1.432(19) .
C020 N38 1.33(2) .
C020 N37 1.35(2) .
C020 C023 1.49(2) .
C20 C02S 1.38(3) .
C021 N35 1.28(2) .
C021 C02K 1.37(3) .
C022 C22 1.37(2) .
C022 C23 1.41(2) .
C22 C02I 1.48(2) .
C023 C030 1.33(3) .
C023 C03B 1.41(2) .
C024 C02F 1.37(2) .
C24 C026 1.37(2) .
C24 C038 1.42(2) .
C025 C03R 1.39(2) .
C025 C027 1.46(2) .
C25 C02D 1.34(2) .
C026 C02D 1.42(2) .
C026 C02C 1.43(3) .
C26 C02G 1.36(2) .
C26 N32 1.36(2) .
C27 N33 1.31(2) .
C28 N34 1.327(18) .
C28 N33 1.33(2) .
C029 C039 1.39(2) .
C29 C30 1.38(3) .
C02A C02Y 1.40(2) .
C02A C41 1.43(2) .
C02F C03C 1.38(2) .
C02F C031 1.51(2) .
C02J C03K 1.29(2) .
C02J C02K 1.37(2) .
C02J C036 1.47(2) .
C02N N36 1.33(2) .
C02N C41 1.37(2) .
C02O C02Y 1.33(2) .
C02O N36 1.38(2) .
C02P C034 1.40(2) .
C02W C31 1.36(2) .
C02X C03C 1.36(3) .
C030 C03M 1.39(3) .
N35 C40 1.31(2) .
N35 Zn12 2.03(4) .
N35 Zn11 2.087(18) .
C036 N39 1.33(2) .
C036 N37 1.35(2) .
C03B C43 1.38(3) .
C03K C40 1.36(2) .
C03M N44 1.31(3) .
C43 N44 1.33(2) .
O411 C412 1.37(2) .
O411 C410 1.47(2) .
O415 C412 1.19(2) .
C401 C402 1.36(2) .
C401 C406 1.42(2) .
C401 C410 1.53(2) .
C402 C403 1.41(2) .
C403 C404 1.41(2) .
C404 C405 1.39(2) .
C405 C406 1.33(2) .
C406 C407 1.46(2) .
C407 C408 1.54(2) .
C408 C409 1.57(2) .
C409 C413 1.48(2) .
C409 C410 1.58(2) .
C412 C413 1.50(2) .
C413 C414 1.61(3) .
Zn11 I12 2.526(9) .
Zn11 I11 2.559(8) .
Zn12 I14 2.36(4) .
Zn12 I13 2.61(3) .
O451 C452 1.37(2) .
O451 C450 1.46(2) .
O455 C452 1.18(3) .
C441 C442 1.35(2) .
C441 C446 1.41(3) .
C441 C450 1.51(3) .
C442 C443 1.41(3) .
C443 C444 1.42(3) .
C444 C445 1.37(2) .
C445 C446 1.33(2) .
C446 C447 1.46(3) .
C447 C448 1.54(3) .
C448 C449 1.54(3) .
C449 C453 1.49(3) .
C449 C450 1.59(3) .
C452 C453 1.53(3) .
C453 C454 1.62(3) .
O431 C432 1.37(2) .
O431 C430 1.47(2) .
O435 C432 1.19(2) .
C421 C422 1.38(2) .
C421 C426 1.40(2) .
C421 C430 1.50(2) .
C422 C423 1.40(2) .
C423 C424 1.42(2) .
C424 C425 1.36(2) .
C425 C426 1.33(2) .
C426 C427 1.48(2) .
C427 C428 1.54(3) .
C428 C429 1.56(3) .
C429 C433 1.49(3) .
C429 C430 1.59(2) .
C432 C433 1.53(2) .
C433 C434 1.64(3) .
O471 C472 1.37(2) .
O471 C470 1.50(2) .
O475 C472 1.18(3) .
C461 C462 1.37(3) .
C461 C466 1.42(3) .
C461 C470 1.50(3) .
C462 C463 1.41(3) .
C463 C464 1.41(3) .
C464 C465 1.37(3) .
C465 C466 1.32(3) .
C466 C467 1.46(3) .
C467 C468 1.53(3) .
C468 C469 1.55(3) .
C469 C473 1.48(3) .
C469 C470 1.59(3) .
C472 C473 1.52(3) .
C473 C474 1.62(3) .
O491 C492 1.40(3) .
O491 C490 1.46(2) .
O495 C492 1.19(3) .
C481 C482 1.37(2) .
C481 C486 1.41(2) .
C481 C490 1.51(2) .
C482 C483 1.41(2) .
C483 C484 1.42(2) .
C484 C485 1.37(2) .
C485 C486 1.32(2) .
C486 C487 1.47(2) .
C487 C488 1.54(3) .
C488 C489 1.55(3) .
C489 C493 1.50(3) .
C489 C490 1.57(2) .
C492 C493 1.53(3) .
C493 C494 1.63(3) .
C501 C506 1.52(3) .
C501 C502 1.56(3) .
C502 C503 1.56(3) .
C503 C504 1.55(3) .
C504 C505 1.52(3) .
C505 C506 1.52(3) .
C507 C508 1.49(3) .
C507 C512 1.56(3) .
C508 C509 1.57(3) .
C509 C510 1.58(3) .
C510 C511 1.55(3) .
C511 C512 1.54(3) .
