#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:03:00 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/25/1542555.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_1542555
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_formula_moiety
'C36 H24 I6 N12 Zn3, C7 H4 Cl2, C14 H10 Cl4, 2.5(C3 H6)'
_chemical_formula_sum            'C69 H62.5 Cl6 I6 N12 Zn3'
_chemical_formula_weight         2230.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                 104.141(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.7365(13)
_cell_length_b                   15.0610(5)
_cell_length_c                   30.9345(11)
_cell_measurement_reflns_used    63645
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.468
_cell_measurement_theta_min      2.99
_cell_volume                     16145.3(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'RIGAKU VARIMAX with RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            88524
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.989
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    3.424
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4967
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       block
_exptl_crystal_F_000             8564
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         17652
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1421P)²+63.1154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2382
_refine_ls_wR_factor_ref         0.2736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9695
_reflns_number_total             17652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc00594b2.cif
_cod_data_source_block           f2plus
_cod_depositor_comments
'Adding full bibliography for 1542555--1542557.cif.'
_cod_original_cell_volume        16145.2(11)
_cod_original_formula_sum        'C69 H62.50 Cl6 I6 N12 Zn3'
_cod_database_code               1542555
_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   0.506
_shelx_estimated_absorpt_t_max   0.748
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1A I 0.48926(7) -0.1202(2) 0.37707(8) 0.0882(9) Uani 0.559(10) 1 d . . P A 1
Zn1A Zn 0.43111(13) -0.1069(3) 0.40568(13) 0.0482(8) Uani 0.559(10) 1 d . . P A
1
I2A I 0.39773(6) -0.23258(17) 0.43531(7) 0.0617(8) Uani 0.559(10) 1 d . . P A 1
I2B I 0.3855(4) -0.2362(3) 0.4431(3) 0.200(3) Uani 0.441(10) 1 d . . P A 2
I1B I 0.4737(4) -0.1466(7) 0.3837(3) 0.226(4) Uani 0.441(10) 1 d . . P A 2
Zn1B Zn 0.4202(3) -0.1237(6) 0.4071(3) 0.101(3) Uani 0.441(10) 1 d . . P A 2
N1 N 0.3903(3) -0.0486(6) 0.3534(3) 0.075(2) Uani 1 1 d . . . . .
C1 C 0.3564(3) -0.0849(7) 0.3320(3) 0.076(3) Uani 1 1 d . . . . .
H21 H 0.3501 -0.1430 0.3398 0.091 Uiso 1 1 calc R U . . .
C2 C 0.3298(3) -0.0378(7) 0.2975(3) 0.076(3) Uani 1 1 d . . . . .
H22 H 0.3055 -0.0627 0.2831 0.091 Uiso 1 1 calc R U . . .
C3 C 0.3405(3) 0.0445(7) 0.2862(3) 0.067(3) Uani 1 1 d . . . . .
C4 C 0.3763(3) 0.0820(7) 0.3080(3) 0.075(3) Uani 1 1 d . . . . .
H23 H 0.3840 0.1390 0.3003 0.089 Uiso 1 1 calc R U . . .
C5 C 0.3998(3) 0.0309(8) 0.3417(4) 0.082(3) Uani 1 1 d . . . . .
H24 H 0.4241 0.0548 0.3570 0.099 Uiso 1 1 calc R U . . .
C6 C 0.3128(3) 0.1001(6) 0.2524(3) 0.058(2) Uani 1 1 d . . . . .
N2 N 0.2829(2) 0.0575(5) 0.2261(2) 0.0620(19) Uani 1 1 d . . . . .
C7 C 0.2601(2) 0.1096(6) 0.1951(3) 0.0509(19) Uani 1 1 d . . . . .
N3 N 0.2646(2) 0.1975(5) 0.1910(2) 0.0575(18) Uani 1 1 d . . . . .
C8 C 0.2949(3) 0.2325(6) 0.2202(3) 0.056(2) Uani 1 1 d . . . . .
N4 N 0.3204(2) 0.1856(5) 0.2502(2) 0.0614(19) Uani 1 1 d . . . . .
N5 N 0.3138(2) 0.5126(5) 0.2264(3) 0.0643(19) Uani 1 1 d . . . . .
C9 C 0.2820(3) 0.4778(7) 0.1993(3) 0.071(3) Uani 1 1 d . . . . .
H25 H 0.2634 0.5169 0.1820 0.085 Uiso 1 1 calc R U . . .
C10 C 0.2755(3) 0.3902(6) 0.1957(3) 0.065(2) Uani 1 1 d . . . . .
H26 H 0.2530 0.3688 0.1752 0.078 Uiso 1 1 calc R U . . .
C11 C 0.3017(3) 0.3289(6) 0.2218(3) 0.059(2) Uani 1 1 d . . . . .
C12 C 0.3336(3) 0.3659(7) 0.2503(4) 0.074(3) Uani 1 1 d . . . . .
H27 H 0.3521 0.3295 0.2697 0.089 Uiso 1 1 calc R U . . .
C13 C 0.3381(3) 0.4555(7) 0.2502(3) 0.073(3) Uani 1 1 d . . . . .
H28 H 0.3610 0.4791 0.2691 0.087 Uiso 1 1 calc R U . . .
I3 I 0.37408(3) 0.67253(5) 0.30508(2) 0.0862(3) Uani 1 1 d . . . . .
Zn2 Zn 0.32674(4) 0.64804(8) 0.22962(4) 0.0680(3) Uani 1 1 d . . . . .
I4 I 0.26430(2) 0.73501(5) 0.20083(3) 0.0841(3) Uani 1 1 d . . . . .
N6 N 0.1659(2) -0.0259(5) 0.1078(2) 0.0623(19) Uani 1 1 d . . . . .
C14 C 0.1721(3) 0.0616(8) 0.1031(3) 0.076(3) Uani 1 1 d . . . . .
H29 H 0.1553 0.0920 0.0791 0.091 Uiso 1 1 calc R U . . .
C15 C 0.2010(3) 0.1093(7) 0.1306(3) 0.064(2) Uani 1 1 d . . . . .
H30 H 0.2031 0.1716 0.1271 0.077 Uiso 1 1 calc R U . . .
C16 C 0.2270(3) 0.0634(6) 0.1638(3) 0.054(2) Uani 1 1 d . . . . .
C17 C 0.2216(3) -0.0242(7) 0.1689(4) 0.072(3) Uani 1 1 d . . . . .
H31 H 0.2388 -0.0564 0.1917 0.086 Uiso 1 1 calc R U . . .
C18 C 0.1908(3) -0.0671(7) 0.1406(4) 0.077(3) Uani 1 1 d . . . . .
H32 H 0.1873 -0.1287 0.1450 0.092 Uiso 1 1 calc R U . . .
I5A I 0.13739(2) -0.08355(7) -0.01188(3) 0.0919(3) Uani 1 1 d . . . . .
I6A I 0.10866(2) -0.23336(6) 0.10353(3) 0.0929(3) Uani 1 1 d . . . . .
Zn3 Zn 0.12180(3) -0.09223(8) 0.06417(4) 0.0684(3) Uani 1 1 d . . . . .
N7 N 0.0748(2) -0.0114(6) 0.0622(3) 0.069(2) Uani 1 1 d . . . . .
C19 C 0.0593(4) -0.0080(10) 0.0969(3) 0.093(4) Uani 1 1 d . . . . .
H35 H 0.0706 -0.0425 0.1225 0.112 Uiso 1 1 calc R U . . .
C20 C 0.0275(3) 0.0436(8) 0.0977(4) 0.080(3) Uani 1 1 d . . . . .
H36 H 0.0166 0.0418 0.1228 0.096 Uiso 1 1 calc R U . . .
C21 C 0.0118(3) 0.0969(7) 0.0624(3) 0.063(2) Uani 1 1 d . . . . .
C22 C 0.0280(3) 0.0946(8) 0.0258(3) 0.072(3) Uani 1 1 d . . . . .
H37 H 0.0179 0.1305 0.0004 0.086 Uiso 1 1 calc R U . . .
C23 C 0.0581(3) 0.0409(8) 0.0270(3) 0.072(3) Uani 1 1 d . . . . .
H38 H 0.0685 0.0393 0.0015 0.086 Uiso 1 1 calc R U . . .
C24 C -0.0204(3) 0.1583(7) 0.0625(3) 0.062(2) Uani 1 1 d . . . . .
N8 N -0.0403(2) 0.1475(6) 0.0940(2) 0.064(2) Uani 1 1 d . . . . .
C25 C -0.0691(3) 0.2042(7) 0.0925(3) 0.061(2) Uani 1 1 d . . . . .
N9 N -0.0771(2) 0.2739(5) 0.0649(2) 0.0618(19) Uani 1 1 d . . . . .
C26 C -0.0549(3) 0.2800(7) 0.0359(3) 0.062(2) Uani 1 1 d . . . . .
N10 N -0.0277(2) 0.2218(5) 0.0320(2) 0.0613(19) Uani 1 1 d . . . . .
N11 N -0.0643(3) 0.5086(6) -0.0485(3) 0.071(2) Uani 1 1 d . . . . .
C27 C -0.0347(3) 0.4531(8) -0.0435(3) 0.072(3) Uani 1 1 d . . . . .
H39 H -0.0154 0.4648 -0.0592 0.086 Uiso 1 1 calc R U . . .
C28 C -0.0308(3) 0.3788(7) -0.0164(3) 0.073(3) Uani 1 1 d . . . . .
H40 H -0.0092 0.3407 -0.0133 0.087 Uiso 1 1 calc R U . . .
C29 C -0.0599(3) 0.3602(7) 0.0071(3) 0.064(2) Uani 1 1 d . . . . .
C30 C -0.0893(3) 0.4178(8) 0.0024(3) 0.074(3) Uani 1 1 d . . . . .
H41 H -0.1091 0.4089 0.0176 0.089 Uiso 1 1 calc R U . . .
C31 C -0.0903(4) 0.4919(9) -0.0257(4) 0.086(3) Uani 1 1 d . . . . .
H42 H -0.1111 0.5326 -0.0284 0.103 Uiso 1 1 calc R U . . .
N12 N -0.1414(2) 0.1628(5) 0.1825(3) 0.0627(19) Uani 1 1 d . . . . .
C32 C -0.1522(4) 0.2136(9) 0.1465(4) 0.080(3) Uani 1 1 d . . . . .
H43 H -0.1770 0.2404 0.1405 0.096 Uiso 1 1 calc R U . . .
C33 C -0.1294(4) 0.2293(8) 0.1175(4) 0.083(3) Uani 1 1 d . . . . .
H44 H -0.1382 0.2680 0.0929 0.099 Uiso 1 1 calc R U . . .
C34 C -0.0936(3) 0.1889(7) 0.1239(3) 0.063(2) Uani 1 1 d . . . . .
C35 C -0.0820(3) 0.1343(8) 0.1598(3) 0.077(3) Uani 1 1 d . . . . .
H45 H -0.0577 0.1055 0.1658 0.093 Uiso 1 1 calc R U . . .
C36 C -0.1069(3) 0.1220(9) 0.1876(4) 0.084(3) Uani 1 1 d . . . . .
H46 H -0.0991 0.0819 0.2119 0.101 Uiso 1 1 calc R U . . .
Cl1G Cl 0.26816(19) 0.3799(4) -0.02305(17) 0.163(2) Uani 1 1 d D . . . .
Cl2G Cl 0.3381(2) 0.2873(6) 0.0072(2) 0.191(3) Uani 1 1 d D . . . .
Cl3G Cl 0.17632(11) 0.5917(3) 0.10166(14) 0.1177(12) Uani 1 1 d D . . . .
Cl4G Cl 0.4253(2) 0.2637(6) 0.2303(3) 0.212(4) Uani 1 1 d D . . . .
C1G C 0.3055(5) 0.3655(15) 0.0227(5) 0.139(7) Uani 1 1 d D . . . .
H67 H 0.3197 0.4234 0.0270 0.167 Uiso 1 1 calc R U . . .
C2G C 0.2964(7) 0.3471(17) 0.0643(7) 0.169(9) Uani 1 1 d D . . . .
H68 H 0.2824 0.2891 0.0587 0.203 Uiso 1 1 calc R U . . .
C3G C 0.2681(3) 0.4062(9) 0.0753(3) 0.119(5) Uani 1 1 d DG . . . .
C4G C 0.2755(3) 0.4966(9) 0.0811(4) 0.133(6) Uani 1 1 d DG . . . .
H47 H 0.2998 0.5197 0.0795 0.160 Uiso 1 1 calc R U . . .
C5G C 0.2472(3) 0.5532(6) 0.0891(4) 0.123(5) Uani 1 1 d DG . . . .
H48 H 0.2522 0.6150 0.0931 0.148 Uiso 1 1 calc R U . . .
C6G C 0.2115(3) 0.5193(7) 0.0915(3) 0.095(4) Uani 1 1 d DG . . . .
C7G C 0.2042(3) 0.4289(7) 0.0857(3) 0.100(4) Uani 1 1 d DG . . . .
H49 H 0.1798 0.4058 0.0873 0.120 Uiso 1 1 calc R U . . .
C8G C 0.2324(4) 0.3724(6) 0.0776(3) 0.121(5) Uani 1 1 d DG . . . .
H50 H 0.2274 0.3106 0.0737 0.145 Uiso 1 1 calc R U . . .
C9G C 0.3309(3) 0.3264(10) 0.1049(4) 0.135(5) Uani 1 1 d DG U . . .
C10G C 0.3328(4) 0.2420(9) 0.1236(5) 0.167(7) Uani 1 1 d DG U . . .
H51 H 0.3141 0.1985 0.1108 0.200 Uiso 1 1 calc R U . . .
C11G C 0.3621(5) 0.2213(10) 0.1609(5) 0.184(9) Uani 1 1 d DG U . . .
H52 H 0.3633 0.1636 0.1736 0.220 Uiso 1 1 calc R U . . .
C12G C 0.3894(4) 0.2849(14) 0.1795(4) 0.195(10) Uani 1 1 d DG U . . .
C13G C 0.3875(4) 0.3693(12) 0.1609(5) 0.167(8) Uani 1 1 d DG U . . .
H53 H 0.4062 0.4127 0.1737 0.201 Uiso 1 1 calc R U . . .
C14G C 0.3583(4) 0.3900(8) 0.1236(5) 0.156(6) Uani 1 1 d DG U . . .
H54 H 0.3570 0.4477 0.1109 0.188 Uiso 1 1 calc R U . . .
C1S C 0.4420(7) 0.2709(14) 0.0774(8) 0.180(7) Uani 1 1 d D U . . .
H55 H 0.4331 0.2879 0.0456 0.216 Uiso 1 1 calc R U . . .
H56 H 0.4209 0.2851 0.0919 0.216 Uiso 1 1 calc R U . . .
C2S C 0.4484(6) 0.1704(13) 0.0798(6) 0.166(6) Uani 1 1 d D U . . .
H57 H 0.4662 0.1527 0.0614 0.199 Uiso 1 1 calc R U . . .
H58 H 0.4236 0.1389 0.0687 0.199 Uiso 1 1 calc R U . . .
C3S C 0.4660(7) 0.1476(15) 0.1295(7) 0.194(7) Uani 1 1 d D U . . .
H59 H 0.4476 0.1646 0.1473 0.233 Uiso 1 1 calc R U . . .
H60 H 0.4703 0.0828 0.1326 0.233 Uiso 1 1 calc R U . . .
C4S C 0.5046(6) 0.1968(14) 0.1475(8) 0.187(7) Uani 1 1 d D U . . .
H61 H 0.5229 0.1801 0.1295 0.224 Uiso 1 1 calc R U . . .
H62 H 0.5158 0.1783 0.1787 0.224 Uiso 1 1 calc R U . . .
C5S C 0.4989(7) 0.3001(14) 0.1457(7) 0.182(7) Uani 1 1 d D U . . .
H63 H 0.4844 0.3185 0.1677 0.218 Uiso 1 1 calc R U . . .
H64 H 0.5243 0.3300 0.1533 0.218 Uiso 1 1 calc R U . . .
C6S C 0.4764(7) 0.3278(15) 0.0984(7) 0.191(7) Uani 1 1 d D U . . .
H65 H 0.4675 0.3897 0.0996 0.229 Uiso 1 1 calc R U . . .
H66 H 0.4945 0.3271 0.0787 0.229 Uiso 1 1 calc R U . . .
Cl1H Cl 0.0020(13) 0.5451(8) 0.2518(11) 0.322(12) Uani 0.5 1 d D U P B -1
Cl2H Cl -0.0513(6) 0.4081(15) 0.2194(6) 0.251(11) Uani 0.5 1 d D U P B -1
Cl3H Cl 0.1810(4) 0.4685(9) 0.3675(5) 0.170(5) Uani 0.5 1 d D U P B -1
Cl4H Cl 0.0137(5) -0.0205(9) 0.2547(9) 0.251(10) Uani 0.5 1 d D U P B -1
C1H C -0.0008(10) 0.4342(17) 0.2401(15) 0.221(17) Uani 0.5 1 d D U P B -1
H1H H 0.0105 0.4274 0.2137 0.266 Uiso 0.5 1 calc R U P B -1
C2H C 0.0200(9) 0.375(2) 0.2719(14) 0.207(14) Uani 0.5 1 d D U P B -1
C3H C 0.0596(7) 0.397(3) 0.2934(11) 0.175(14) Uani 0.5 1 d D U P B -1
C4H C 0.0895(8) 0.386(2) 0.2718(9) 0.139(11) Uani 0.5 1 d D U P B -1
H75 H 0.0848 0.3622 0.2425 0.167 Uiso 0.5 1 calc R U P B -1
C5H C 0.1265(8) 0.411(2) 0.2952(8) 0.136(11) Uani 0.5 1 d D U P B -1
H76 H 0.1475 0.4024 0.2817 0.163 Uiso 0.5 1 calc R U P B -1
C6H C 0.1334(6) 0.447(2) 0.3375(8) 0.144(10) Uani 0.5 1 d D U P B -1
C7H C 0.1041(7) 0.450(2) 0.3591(10) 0.150(12) Uani 0.5 1 d D U P B -1
H77 H 0.1093 0.4683 0.3893 0.180 Uiso 0.5 1 calc R U P B -1
C8H C 0.0670(8) 0.426(2) 0.3371(9) 0.137(11) Uani 0.5 1 d D U P B -1
H78 H 0.0467 0.4300 0.3518 0.165 Uiso 0.5 1 calc R U P B -1
C9H C 0.0130(9) 0.2748(14) 0.2637(12) 0.151(11) Uani 0.5 1 d D U P B -1
C10H C -0.0142(9) 0.2315(19) 0.2814(13) 0.147(13) Uani 0.5 1 d D U P B -1
H79 H -0.0309 0.2631 0.2955 0.176 Uiso 0.5 1 calc R U P B -1
C11H C -0.0157(10) 0.1381(19) 0.2774(14) 0.143(14) Uani 0.5 1 d D U P B -1
H80 H -0.0295 0.1041 0.2943 0.172 Uiso 0.5 1 calc R U P B -1
C12H C 0.0031(19) 0.0956(15) 0.248(2) 0.177(13) Uani 0.5 1 d D U P B -1
C13H C 0.0293(14) 0.141(2) 0.2290(17) 0.188(17) Uani 0.5 1 d D U P B -1
H93 H 0.0447 0.1106 0.2127 0.226 Uiso 0.5 1 calc R U P B -1
C14H C 0.0317(12) 0.232(2) 0.2346(14) 0.169(16) Uani 0.5 1 d D U P B -1
H94 H 0.0462 0.2662 0.2186 0.203 Uiso 0.5 1 calc R U P B -1
C1T C 0.2246(7) 0.735(3) -0.0439(9) 0.330(17) Uani 1 1 d D U . . .
H69 H 0.2137 0.6959 -0.0698 0.396 Uiso 1 1 calc R U . . .
H70 H 0.2132 0.7944 -0.0506 0.396 Uiso 1 1 calc R U . . .
C2T C 0.2676(7) 0.741(3) -0.0377(9) 0.331(16) Uani 1 1 d D U . . .
H71 H 0.2731 0.7619 -0.0659 0.397 Uiso 1 1 calc R U . . .
H72 H 0.2789 0.6806 -0.0316 0.397 Uiso 1 1 calc R U . . .
C3T C 0.2877(7) 0.804(2) 0.0009(11) 0.322(16) Uani 1 1 d D U . . .
H73 H 0.2785 0.8659 -0.0054 0.386 Uiso 1 1 calc R U . . .
H74 H 0.3161 0.8028 0.0053 0.386 Uiso 1 1 calc R U . . .
C1U C 0.1459(14) 0.551(5) 0.4271(17) 0.29(2) Uani 0.5 1 d D U P C 2
H81 H 0.1278 0.5351 0.4454 0.347 Uiso 0.5 1 calc R U P C 2
H82 H 0.1479 0.6170 0.4279 0.347 Uiso 0.5 1 calc R U P C 2
C2U C 0.1857(15) 0.514(6) 0.4505(14) 0.29(2) Uani 0.5 1 d D U P C 2
H83 H 0.1834 0.4514 0.4592 0.344 Uiso 0.5 1 calc R U P C 2
H84 H 0.1972 0.5488 0.4777 0.344 Uiso 0.5 1 calc R U P C 2
C3U C 0.2113(12) 0.521(6) 0.4169(18) 0.29(2) Uani 0.5 1 d D U P C 2
H85 H 0.2368 0.4940 0.4301 0.350 Uiso 0.5 1 calc R U P C 2
H86 H 0.2155 0.5842 0.4109 0.350 Uiso 0.5 1 calc R U P C 2
C4U C 0.1928(17) 0.473(6) 0.372(2) 0.28(2) Uani 0.5 1 d D U P C 2
H87 H 0.1874 0.4107 0.3784 0.341 Uiso 0.5 1 calc R U P C 2
H88 H 0.2112 0.4736 0.3530 0.341 Uiso 0.5 1 calc R U P C 2
C5U C 0.1541(15) 0.520(6) 0.3472(14) 0.28(2) Uani 0.5 1 d D U P C 2
H89 H 0.1595 0.5810 0.3379 0.332 Uiso 0.5 1 calc R U P C 2
H90 H 0.1414 0.4862 0.3203 0.332 Uiso 0.5 1 calc R U P C 2
C6U C 0.1275(12) 0.525(6) 0.3800(17) 0.28(2) Uani 0.5 1 d D U P C 2
H91 H 0.1065 0.5678 0.3678 0.338 Uiso 0.5 1 calc R U P C 2
H92 H 0.1155 0.4661 0.3806 0.338 Uiso 0.5 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 '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
N11 Zn1A N1 98.9(4) 8_556 .
N11 Zn1A I1A 112.4(3) 8_556 .
N1 Zn1A I1A 104.3(3) . .
N11 Zn1A I2A 105.0(3) 8_556 .
N1 Zn1A I2A 107.1(3) . .
I1A Zn1A I2A 125.8(2) . .
N1 Zn1B N11 94.1(5) . 8_556
N1 Zn1B I1B 97.9(5) . .
N11 Zn1B I1B 102.7(4) 8_556 .
N1 Zn1B I2B 120.6(5) . .
N11 Zn1B I2B 109.4(4) 8_556 .
I1B Zn1B I2B 126.4(5) . .
C5 N1 C1 119.5(8) . .
C5 N1 Zn1B 126.8(7) . .
C1 N1 Zn1B 113.5(8) . .
C5 N1 Zn1A 114.6(7) . .
C1 N1 Zn1A 125.8(7) . .
N1 C1 C2 121.4(10) . .
N1 C1 H21 119.3 . .
C2 C1 H21 119.3 . .
C3 C2 C1 117.5(10) . .
C3 C2 H22 121.3 . .
C1 C2 H22 121.3 . .
C2 C3 C4 121.3(9) . .
C2 C3 C6 120.1(9) . .
C4 C3 C6 118.4(9) . .
C5 C4 C3 116.5(10) . .
C5 C4 H23 121.7 . .
C3 C4 H23 121.7 . .
N1 C5 C4 123.8(10) . .
N1 C5 H24 118.1 . .
C4 C5 H24 118.1 . .
N4 C6 N2 125.3(8) . .
N4 C6 C3 118.0(8) . .
N2 C6 C3 116.6(8) . .
C6 N2 C7 114.1(8) . .
N3 C7 N2 125.0(8) . .
N3 C7 C16 119.2(7) . .
N2 C7 C16 115.7(8) . .
C8 N3 C7 114.9(7) . .
N4 C8 N3 124.3(8) . .
N4 C8 C11 115.0(8) . .
N3 C8 C11 120.7(8) . .
C6 N4 C8 116.1(8) . .
C13 N5 C9 115.9(9) . .
C13 N5 Zn2 120.3(7) . .
C9 N5 Zn2 123.7(6) . .
C10 C9 N5 122.8(9) . .
C10 C9 H25 118.6 . .
N5 C9 H25 118.6 . .
C9 C10 C11 121.0(9) . .
C9 C10 H26 119.5 . .
C11 C10 H26 119.5 . .
C12 C11 C10 115.5(9) . .
C12 C11 C8 121.5(8) . .
C10 C11 C8 122.9(8) . .
C13 C12 C11 118.6(9) . .
C13 C12 H27 120.7 . .
C11 C12 H27 120.7 . .
N5 C13 C12 126.2(10) . .
N5 C13 H28 116.9 . .
C12 C13 H28 116.9 . .
N12 Zn2 N5 103.0(3) 3 .
N12 Zn2 I4 106.5(2) 3 .
N5 Zn2 I4 108.7(2) . .
N12 Zn2 I3 105.8(2) 3 .
N5 Zn2 I3 105.9(2) . .
I4 Zn2 I3 124.91(5) . .
C18 N6 C14 116.2(8) . .
C18 N6 Zn3 122.3(7) . .
C14 N6 Zn3 121.4(6) . .
N6 C14 C15 124.3(9) . .
N6 C14 H29 117.8 . .
C15 C14 H29 117.8 . .
C14 C15 C16 117.7(10) . .
C14 C15 H30 121.2 . .
C16 C15 H30 121.2 . .
C17 C16 C15 118.9(8) . .
C17 C16 C7 119.3(8) . .
C15 C16 C7 121.7(8) . .
C16 C17 C18 119.8(9) . .
C16 C17 H31 120.1 . .
C18 C17 H31 120.1 . .
N6 C18 C17 123.0(10) . .
N6 C18 H32 118.5 . .
C17 C18 H32 118.5 . .
N7 Zn3 N6 102.6(3) . .
N7 Zn3 I6A 105.2(3) . .
N6 Zn3 I6A 107.0(2) . .
N7 Zn3 I5A 107.6(2) . .
N6 Zn3 I5A 105.9(2) . .
I6A Zn3 I5A 126.20(6) . .
C19 N7 C23 116.0(10) . .
C19 N7 Zn3 119.9(7) . .
C23 N7 Zn3 124.1(7) . .
N7 C19 C20 123.0(10) . .
N7 C19 H35 118.5 . .
C20 C19 H35 118.5 . .
C21 C20 C19 119.9(10) . .
C21 C20 H36 120.1 . .
C19 C20 H36 120.1 . .
C20 C21 C22 117.7(10) . .
C20 C21 C24 122.5(9) . .
C22 C21 C24 119.8(9) . .
C23 C22 C21 119.0(10) . .
C23 C22 H37 120.5 . .
C21 C22 H37 120.5 . .
C22 C23 N7 124.4(10) . .
C22 C23 H38 117.8 . .
N7 C23 H38 117.8 . .
N10 C24 N8 123.5(9) . .
N10 C24 C21 118.2(9) . .
N8 C24 C21 118.3(8) . .
C25 N8 C24 116.0(8) . .
N8 C25 N9 124.7(9) . .
N8 C25 C34 117.1(8) . .
N9 C25 C34 118.3(9) . .
C26 N9 C25 114.3(9) . .
N10 C26 N9 125.4(9) . .
N10 C26 C29 117.6(9) . .
N9 C26 C29 116.9(9) . .
C24 N10 C26 115.7(8) . .
C31 N11 C27 117.6(10) . .
C31 N11 Zn1A 124.5(8) . 8_455
C27 N11 Zn1A 117.8(8) . 8_455
C31 N11 Zn1B 112.4(9) . 8_455
C27 N11 Zn1B 129.9(8) . 8_455
N11 C27 C28 122.5(11) . .
N11 C27 H39 118.8 . .
C28 C27 H39 118.8 . .
C27 C28 C29 119.2(11) . .
C27 C28 H40 120.4 . .
C29 C28 H40 120.4 . .
C30 C29 C28 117.6(9) . .
C30 C29 C26 124.6(9) . .
C28 C29 C26 117.8(9) . .
C29 C30 C31 118.7(10) . .
C29 C30 H41 120.7 . .
C31 C30 H41 120.7 . .
N11 C31 C30 124.5(12) . .
N11 C31 H42 117.8 . .
C30 C31 H42 117.8 . .
C32 N12 C36 115.5(9) . .
C32 N12 Zn2 123.7(7) . 3_445
C36 N12 Zn2 120.8(7) . 3_445
N12 C32 C33 123.3(11) . .
N12 C32 H43 118.3 . .
C33 C32 H43 118.3 . .
C32 C33 C34 120.5(10) . .
C32 C33 H44 119.8 . .
C34 C33 H44 119.8 . .
C35 C34 C33 117.7(10) . .
C35 C34 C25 121.5(9) . .
C33 C34 C25 120.8(9) . .
C34 C35 C36 118.2(10) . .
C34 C35 H45 120.9 . .
C36 C35 H45 120.9 . .
N12 C36 C35 124.7(10) . .
N12 C36 H46 117.7 . .
C35 C36 H46 117.7 . .
C2G C1G Cl1G 117.8(15) . .
C2G C1G Cl2G 114.6(16) . .
Cl1G C1G Cl2G 106.7(9) . .
C2G C1G H67 105.5 . .
Cl1G C1G H67 105.5 . .
Cl2G C1G H67 105.5 . .
C1G C2G C3G 115(2) . .
C1G C2G C9G 117.0(18) . .
C3G C2G C9G 113.1(13) . .
C1G C2G H68 103.2 . .
C3G C2G H68 103.2 . .
C9G C2G H68 103.2 . .
C4G C3G C8G 120.0 . .
C4G C3G C2G 120.7(14) . .
C8G C3G C2G 119.2(14) . .
C3G C4G C5G 120.0 . .
C3G C4G H47 120.0 . .
C5G C4G H47 120.0 . .
C6G C5G C4G 120.0 . .
C6G C5G H48 120.0 . .
C4G C5G H48 120.0 . .
C5G C6G C7G 120.0 . .
C5G C6G Cl3G 119.3(7) . .
C7G C6G Cl3G 120.7(7) . .
C6G C7G C8G 120.0 . .
C6G C7G H49 120.0 . .
C8G C7G H49 120.0 . .
C7G C8G C3G 120.0 . .
C7G C8G H50 120.0 . .
C3G C8G H50 120.0 . .
C10G C9G C14G 120.0 . .
C10G C9G C2G 117.7(14) . .
C14G C9G C2G 122.3(14) . .
C11G C10G C9G 120.0 . .
C11G C10G H51 120.0 . .
C9G C10G H51 120.0 . .
C12G C11G C10G 120.0 . .
C12G C11G H52 120.0 . .
C10G C11G H52 120.0 . .
C13G C12G C11G 120.0 . .
C13G C12G Cl4G 118.4(13) . .
C11G C12G Cl4G 121.4(13) . .
C12G C13G C14G 120.0 . .
C12G C13G H53 120.0 . .
C14G C13G H53 120.0 . .
C13G C14G C9G 120.0 . .
C13G C14G H54 120.0 . .
C9G C14G H54 120.0 . .
C6S C1S C2S 116.4(17) . .
C6S C1S H55 108.2 . .
C2S C1S H55 108.2 . .
C6S C1S H56 108.2 . .
C2S C1S H56 108.2 . .
H55 C1S H56 107.3 . .
C1S C2S C3S 106.7(15) . .
C1S C2S H57 110.4 . .
C3S C2S H57 110.4 . .
C1S C2S H58 110.4 . .
C3S C2S H58 110.4 . .
H57 C2S H58 108.6 . .
C4S C3S C2S 111.2(16) . .
C4S C3S H59 109.4 . .
C2S C3S H59 109.4 . .
C4S C3S H60 109.4 . .
C2S C3S H60 109.4 . .
H59 C3S H60 108.0 . .
C3S C4S C5S 111.5(16) . .
C3S C4S H61 109.3 . .
C5S C4S H61 109.3 . .
C3S C4S H62 109.3 . .
C5S C4S H62 109.3 . .
H61 C4S H62 108.0 . .
C6S C5S C4S 109.5(15) . .
C6S C5S H63 109.8 . .
C4S C5S H63 109.8 . .
C6S C5S H64 109.8 . .
C4S C5S H64 109.8 . .
H63 C5S H64 108.2 . .
C1S C6S C5S 115.8(16) . .
C1S C6S H65 108.3 . .
C5S C6S H65 108.3 . .
C1S C6S H66 108.3 . .
C5S C6S H66 108.3 . .
H65 C6S H66 107.4 . .
C2H C1H Cl1H 119(2) . .
C2H C1H Cl2H 115(3) . .
Cl1H C1H Cl2H 107(2) . .
C2H C1H H1H 104.9 . .
Cl1H C1H H1H 104.9 . .
Cl2H C1H H1H 104.9 . .
C1H C2H C3H 118(3) . .
C1H C2H C9H 118(2) . .
C3H C2H C9H 113(2) . .
C8H C3H C4H 121.2(18) . .
C8H C3H C2H 117(2) . .
C4H C3H C2H 122(2) . .
C5H C4H C3H 117(2) . .
C5H C4H H75 121.4 . .
C3H C4H H75 121.4 . .
C6H C5H C4H 122(2) . .
C6H C5H H76 119.2 . .
C4H C5H H76 119.2 . .
C7H C6H C5H 119.4(18) . .
C7H C6H Cl3H 119.4(18) . .
C5H C6H Cl3H 120.1(17) . .
C6H C7H C8H 120(2) . .
C6H C7H H77 119.8 . .
C8H C7H H77 119.8 . .
C7H C8H C3H 120(2) . .
C7H C8H H78 120.1 . .
C3H C8H H78 120.1 . .
C10H C9H C14H 121.9(19) . .
C10H C9H C2H 120(2) . .
C14H C9H C2H 118(2) . .
C9H C10H C11H 117(2) . .
C9H C10H H79 121.7 . .
C11H C10H H79 121.7 . .
C12H C11H C10H 120(2) . .
C12H C11H H80 120.1 . .
C10H C11H H80 120.1 . .
C11H C12H C13H 122(2) . .
C11H C12H Cl4H 120(3) . .
C13H C12H Cl4H 112(2) . .
C14H C13H C12H 117(2) . .
C14H C13H H93 121.4 . .
C12H C13H H93 121.4 . .
C13H C14H C9H 121(2) . .
C13H C14H H94 119.6 . .
C9H C14H H94 119.6 . .
C2T C1T C3T 113(2) . 7_565
C2T C1T H69 108.9 . .
C3T C1T H69 108.9 7_565 .
C2T C1T H70 108.9 . .
C3T C1T H70 108.9 7_565 .
H69 C1T H70 107.7 . .
C1T C2T C3T 113(2) . .
C1T C2T H71 108.9 . .
C3T C2T H71 108.9 . .
C1T C2T H72 108.9 . .
C3T C2T H72 108.9 . .
H71 C2T H72 107.7 . .
C2T C3T C1T 104(2) . 7_565
C2T C3T H73 110.9 . .
C1T C3T H73 110.9 7_565 .
C2T C3T H74 110.9 . .
C1T C3T H74 110.9 7_565 .
H73 C3T H74 108.9 . .
C6U C1U C2U 120(3) . .
C6U C1U H81 107.4 . .
C2U C1U H81 107.4 . .
C6U C1U H82 107.4 . .
C2U C1U H82 107.4 . .
H81 C1U H82 106.9 . .
C1U C2U C3U 107(3) . .
C1U C2U H83 110.3 . .
C3U C2U H83 110.3 . .
C1U C2U H84 110.3 . .
C3U C2U H84 110.3 . .
H83 C2U H84 108.6 . .
C2U C3U C4U 112(3) . .
C2U C3U H85 109.2 . .
C4U C3U H85 109.2 . .
C2U C3U H86 109.2 . .
C4U C3U H86 109.2 . .
H85 C3U H86 107.9 . .
C3U C4U C5U 111(3) . .
C3U C4U H87 109.4 . .
C5U C4U H87 109.4 . .
C3U C4U H88 109.4 . .
C5U C4U H88 109.4 . .
H87 C4U H88 108.0 . .
C6U C5U C4U 108(3) . .
C6U C5U H89 110.2 . .
C4U C5U H89 110.2 . .
C6U C5U H90 110.2 . .
C4U C5U H90 110.2 . .
H89 C5U H90 108.5 . .
C1U C6U C5U 117(3) . .
C1U C6U H91 108.0 . .
C5U C6U H91 108.0 . .
C1U C6U H92 108.0 . .
C5U C6U H92 108.0 . .
H91 C6U H92 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1A Zn1A 2.458(5) .
Zn1A N11 2.028(9) 8_556
Zn1A N1 2.086(9) .
Zn1A I2A 2.526(5) .
I2B Zn1B 2.513(10) .
I1B Zn1B 2.232(13) .
Zn1B N1 2.075(11) .
Zn1B N11 2.196(11) 8_556
N1 C5 1.321(15) .
N1 C1 1.347(14) .
C1 C2 1.432(13) .
C1 H21 0.9500 .
C2 C3 1.369(15) .
C2 H22 0.9500 .
C3 C4 1.409(14) .
C3 C6 1.506(12) .
C4 C5 1.399(14) .
C4 H23 0.9500 .
C5 H24 0.9500 .
C6 N4 1.322(12) .
C6 N2 1.338(11) .
N2 C7 1.348(11) .
C7 N3 1.344(12) .
C7 C16 1.503(12) .
N3 C8 1.339(11) .
C8 N4 1.331(11) .
C8 C11 1.471(13) .
N5 C13 1.311(13) .
N5 C9 1.342(13) .
N5 Zn2 2.089(8) .
C9 C10 1.340(14) .
C9 H25 0.9500 .
C10 C11 1.418(13) .
C10 H26 0.9500 .
C11 C12 1.377(14) .
C12 C13 1.360(15) .
C12 H27 0.9500 .
C13 H28 0.9500 .
I3 Zn2 2.5529(15) .
Zn2 N12 2.070(8) 3
Zn2 I4 2.5529(15) .
N6 C18 1.331(12) .
N6 C14 1.349(14) .
N6 Zn3 2.064(7) .
C14 C15 1.371(14) .
C14 H29 0.9500 .
C15 C16 1.390(12) .
C15 H30 0.9500 .
C16 C17 1.349(13) .
C17 C18 1.386(14) .
C17 H31 0.9500 .
C18 H32 0.9500 .
I5A Zn3 2.5500(15) .
I6A Zn3 2.5496(15) .
Zn3 N7 2.063(9) .
N7 C19 1.323(14) .
N7 C23 1.359(13) .
C19 C20 1.382(16) .
C19 H35 0.9500 .
C20 C21 1.361(14) .
C20 H36 0.9500 .
C21 C22 1.393(13) .
C21 C24 1.475(14) .
C22 C23 1.338(15) .
C22 H37 0.9500 .
C23 H38 0.9500 .
C24 N10 1.323(12) .
C24 N8 1.351(12) .
N8 C25 1.329(13) .
C25 N9 1.339(12) .
C25 C34 1.475(13) .
N9 C26 1.339(12) .
C26 N10 1.334(13) .
C26 C29 1.486(14) .
N11 C31 1.320(15) .
N11 C27 1.328(15) .
N11 Zn1A 2.027(9) 8_455
N11 Zn1B 2.196(11) 8_455
C27 C28 1.387(15) .
C27 H39 0.9500 .
C28 C29 1.434(15) .
C28 H40 0.9500 .
C29 C30 1.344(15) .
C30 C31 1.409(16) .
C30 H41 0.9500 .
C31 H42 0.9500 .
N12 C32 1.330(14) .
N12 C36 1.350(14) .
N12 Zn2 2.070(8) 3_445
C32 C33 1.369(16) .
C32 H43 0.9500 .
C33 C34 1.388(15) .
C33 H44 0.9500 .
C34 C35 1.363(14) .
C35 C36 1.392(15) .
C35 H45 0.9500 .
C36 H46 0.9500 .
Cl1G C1G 1.706(18) .
Cl2G C1G 1.80(2) .
Cl3G C6G 1.751(9) .
Cl4G C12G 1.797(12) .
C1G C2G 1.43(2) .
C1G H67 1.0000 .
C2G C3G 1.45(2) .
C2G C9G 1.56(2) .
C2G H68 1.0000 .
C3G C4G 1.3900 .
C3G C8G 1.3900 .
C4G C5G 1.3900 .
C4G H47 0.9500 .
C5G C6G 1.3900 .
C5G H48 0.9500 .
C6G C7G 1.3900 .
C7G C8G 1.3900 .
C7G H49 0.9500 .
C8G H50 0.9500 .
C9G C10G 1.3900 .
C9G C14G 1.3900 .
C10G C11G 1.3900 .
C10G H51 0.9500 .
C11G C12G 1.3900 .
C11G H52 0.9500 .
C12G C13G 1.3900 .
C13G C14G 1.3900 .
C13G H53 0.9500 .
C14G H54 0.9500 .
C1S C6S 1.510(16) .
C1S C2S 1.529(16) .
C1S H55 0.9900 .
C1S H56 0.9900 .
C2S C3S 1.549(16) .
C2S H57 0.9900 .
C2S H58 0.9900 .
C3S C4S 1.545(17) .
C3S H59 0.9900 .
C3S H60 0.9900 .
C4S C5S 1.569(17) .
C4S H61 0.9900 .
C4S H62 0.9900 .
C5S C6S 1.545(16) .
C5S H63 0.9900 .
C5S H64 0.9900 .
C6S H65 0.9900 .
C6S H66 0.9900 .
Cl1H C1H 1.71(2) .
Cl2H C1H 1.80(3) .
Cl3H C6H 1.758(18) .
Cl4H C12H 1.79(2) .
C1H C2H 1.40(3) .
C1H H1H 1.0000 .
C2H C3H 1.45(3) .
C2H C9H 1.54(3) .
C3H C8H 1.383(18) .
C3H C4H 1.402(18) .
C4H C5H 1.394(18) .
C4H H75 0.9500 .
C5H C6H 1.381(17) .
C5H H76 0.9500 .
C6H C7H 1.376(17) .
C7H C8H 1.378(18) .
C7H H77 0.9500 .
C8H H78 0.9500 .
C9H C10H 1.390(17) .
C9H C14H 1.399(18) .
C10H C11H 1.413(18) .
C10H H79 0.9500 .
C11H C12H 1.399(19) .
C11H H80 0.9500 .
C12H C13H 1.408(19) .
C13H C14H 1.383(18) .
C13H H93 0.9500 .
C14H H94 0.9500 .
C1T C2T 1.508(18) .
C1T C3T 1.61(4) 7_565
C1T H69 0.9900 .
C1T H70 0.9900 .
C2T C3T 1.560(19) .
C2T H71 0.9900 .
C2T H72 0.9900 .
C3T C1T 1.61(4) 7_565
C3T H73 0.9900 .
C3T H74 0.9900 .
C1U C6U 1.50(2) .
C1U C2U 1.54(3) .
C1U H81 0.9900 .
C1U H82 0.9900 .
C2U C3U 1.55(2) .
C2U H83 0.9900 .
C2U H84 0.9900 .
C3U C4U 1.55(3) .
C3U H85 0.9900 .
C3U H86 0.9900 .
C4U C5U 1.58(3) .
C4U H87 0.9900 .
C4U H88 0.9900 .
C5U C6U 1.55(2) .
C5U H89 0.9900 .
C5U H90 0.9900 .
C6U H91 0.9900 .
C6U H92 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
_geom_torsion_site_symmetry_4
C5 N1 C1 C2 -2.1(17) . .
Zn1B N1 C1 C2 172.4(9) . .
Zn1A N1 C1 C2 177.6(8) . .
N1 C1 C2 C3 2.1(17) . .
C1 C2 C3 C4 -0.9(16) . .
C1 C2 C3 C6 -175.9(9) . .
C2 C3 C4 C5 -0.1(17) . .
C6 C3 C4 C5 175.0(10) . .
C1 N1 C5 C4 1.0(18) . .
Zn1B N1 C5 C4 -172.8(10) . .
Zn1A N1 C5 C4 -178.8(10) . .
C3 C4 C5 N1 0.1(18) . .
C2 C3 C6 N4 164.1(10) . .
C4 C3 C6 N4 -11.1(14) . .
C2 C3 C6 N2 -17.8(14) . .
C4 C3 C6 N2 167.1(9) . .
N4 C6 N2 C7 1.0(14) . .
C3 C6 N2 C7 -177.0(8) . .
C6 N2 C7 N3 -3.2(13) . .
C6 N2 C7 C16 177.8(8) . .
N2 C7 N3 C8 1.3(13) . .
C16 C7 N3 C8 -179.7(8) . .
C7 N3 C8 N4 3.0(13) . .
C7 N3 C8 C11 -175.4(8) . .
N2 C6 N4 C8 2.8(14) . .
C3 C6 N4 C8 -179.3(8) . .
N3 C8 N4 C6 -4.9(14) . .
C11 C8 N4 C6 173.5(8) . .
C13 N5 C9 C10 -1.4(16) . .
Zn2 N5 C9 C10 175.5(8) . .
N5 C9 C10 C11 2.2(17) . .
C9 C10 C11 C12 -0.4(15) . .
C9 C10 C11 C8 177.5(10) . .
N4 C8 C11 C12 4.3(14) . .
N3 C8 C11 C12 -177.2(10) . .
N4 C8 C11 C10 -173.4(9) . .
N3 C8 C11 C10 5.0(14) . .
C10 C11 C12 C13 -2.0(15) . .
C8 C11 C12 C13 -179.9(10) . .
C9 N5 C13 C12 -1.3(17) . .
Zn2 N5 C13 C12 -178.2(9) . .
C11 C12 C13 N5 3.0(18) . .
C18 N6 C14 C15 -2.5(17) . .
Zn3 N6 C14 C15 -179.5(8) . .
N6 C14 C15 C16 4.1(17) . .
C14 C15 C16 C17 -3.2(15) . .
C14 C15 C16 C7 178.9(9) . .
N3 C7 C16 C17 -177.6(9) . .
N2 C7 C16 C17 1.4(13) . .
N3 C7 C16 C15 0.3(13) . .
N2 C7 C16 C15 179.3(9) . .
C15 C16 C17 C18 1.0(16) . .
C7 C16 C17 C18 178.9(10) . .
C14 N6 C18 C17 0.0(17) . .
Zn3 N6 C18 C17 176.9(9) . .
C16 C17 C18 N6 0.7(19) . .
C23 N7 C19 C20 1.5(19) . .
Zn3 N7 C19 C20 -178.9(11) . .
N7 C19 C20 C21 -3(2) . .
C19 C20 C21 C22 2.3(18) . .
C19 C20 C21 C24 -175.4(12) . .
C20 C21 C22 C23 -0.2(16) . .
C24 C21 C22 C23 177.5(10) . .
C21 C22 C23 N7 -1.3(17) . .
C19 N7 C23 C22 0.7(17) . .
Zn3 N7 C23 C22 -178.9(9) . .
C20 C21 C24 N10 164.2(10) . .
C22 C21 C24 N10 -13.4(14) . .
C20 C21 C24 N8 -14.9(15) . .
C22 C21 C24 N8 167.6(9) . .
N10 C24 N8 C25 1.4(14) . .
C21 C24 N8 C25 -179.6(9) . .
C24 N8 C25 N9 -6.0(14) . .
C24 N8 C25 C34 174.6(8) . .
N8 C25 N9 C26 4.0(14) . .
C34 C25 N9 C26 -176.6(8) . .
C25 N9 C26 N10 2.8(13) . .
C25 N9 C26 C29 -174.7(8) . .
N8 C24 N10 C26 4.5(14) . .
C21 C24 N10 C26 -174.5(8) . .
N9 C26 N10 C24 -6.8(14) . .
C29 C26 N10 C24 170.7(8) . .
C31 N11 C27 C28 1.4(15) . .
Zn1A N11 C27 C28 -173.7(8) 8_455 .
Zn1B N11 C27 C28 -174.6(8) 8_455 .
N11 C27 C28 C29 0.5(15) . .
C27 C28 C29 C30 -1.7(14) . .
C27 C28 C29 C26 -180.0(9) . .
N10 C26 C29 C30 169.9(10) . .
N9 C26 C29 C30 -12.4(15) . .
N10 C26 C29 C28 -12.0(13) . .
N9 C26 C29 C28 165.7(9) . .
C28 C29 C30 C31 1.1(15) . .
C26 C29 C30 C31 179.2(10) . .
C27 N11 C31 C30 -2.2(16) . .
Zn1A N11 C31 C30 172.6(9) 8_455 .
Zn1B N11 C31 C30 174.5(9) 8_455 .
C29 C30 C31 N11 0.9(17) . .
C36 N12 C32 C33 -4.2(18) . .
Zn2 N12 C32 C33 174.0(9) 3_445 .
N12 C32 C33 C34 3(2) . .
C32 C33 C34 C35 -0.5(18) . .
C32 C33 C34 C25 178.9(11) . .
N8 C25 C34 C35 15.8(15) . .
N9 C25 C34 C35 -163.6(10) . .
N8 C25 C34 C33 -163.5(10) . .
N9 C25 C34 C33 17.0(14) . .
C33 C34 C35 C36 0.4(17) . .
C25 C34 C35 C36 -178.9(10) . .
C32 N12 C36 C35 4.3(18) . .
Zn2 N12 C36 C35 -174.0(10) 3_445 .
C34 C35 C36 N12 -3(2) . .
Cl1G C1G C2G C3G -49(3) . .
Cl2G C1G C2G C3G -175.8(14) . .
Cl1G C1G C2G C9G 175.1(15) . .
Cl2G C1G C2G C9G 48(2) . .
C1G C2G C3G C4G -62(2) . .
C9G C2G C3G C4G 75.7(19) . .
C1G C2G C3G C8G 114.4(18) . .
C9G C2G C3G C8G -107.9(16) . .
C8G C3G C4G C5G 0.0 . .
C2G C3G C4G C5G 176.4(13) . .
C3G C4G C5G C6G 0.0 . .
C4G C5G C6G C7G 0.0 . .
C4G C5G C6G Cl3G -180.0(7) . .
C5G C6G C7G C8G 0.0 . .
Cl3G C6G C7G C8G 180.0(7) . .
C6G C7G C8G C3G 0.0 . .
C4G C3G C8G C7G 0.0 . .
C2G C3G C8G C7G -176.4(13) . .
C1G C2G C9G C10G -115.6(19) . .
C3G C2G C9G C10G 107.7(17) . .
C1G C2G C9G C14G 67(2) . .
C3G C2G C9G C14G -70(2) . .
C14G C9G C10G C11G 0.0 . .
C2G C9G C10G C11G -177.5(12) . .
C9G C10G C11G C12G 0.0 . .
C10G C11G C12G C13G 0.0 . .
C10G C11G C12G Cl4G 174.9(10) . .
C11G C12G C13G C14G 0.0 . .
Cl4G C12G C13G C14G -175.1(10) . .
C12G C13G C14G C9G 0.0 . .
C10G C9G C14G C13G 0.0 . .
C2G C9G C14G C13G 177.4(13) . .
C6S C1S C2S C3S 53(3) . .
C1S C2S C3S C4S -60(3) . .
C2S C3S C4S C5S 62(3) . .
C3S C4S C5S C6S -51(2) . .
C2S C1S C6S C5S -48(3) . .
C4S C5S C6S C1S 44(3) . .
Cl1H C1H C2H C3H -45(5) . .
Cl2H C1H C2H C3H -174(3) . .
Cl1H C1H C2H C9H 172(3) . .
Cl2H C1H C2H C9H 44(5) . .
C1H C2H C3H C8H 106(5) . .
C9H C2H C3H C8H -110(4) . .
C1H C2H C3H C4H -77(5) . .
C9H C2H C3H C4H 68(5) . .
C8H C3H C4H C5H -4(5) . .
C2H C3H C4H C5H 179(3) . .
C3H C4H C5H C6H -1(5) . .
C4H C5H C6H C7H 7(5) . .
C4H C5H C6H Cl3H 175(2) . .
C5H C6H C7H C8H -7(5) . .
Cl3H C6H C7H C8H -175(3) . .
C6H C7H C8H C3H 2(6) . .
C4H C3H C8H C7H 4(6) . .
C2H C3H C8H C7H -179(3) . .
C1H C2H C9H C10H -93(4) . .
C3H C2H C9H C10H 123(4) . .
C1H C2H C9H C14H 80(4) . .
C3H C2H C9H C14H -64(4) . .
C14H C9H C10H C11H 14(5) . .
C2H C9H C10H C11H -172(3) . .
C9H C10H C11H C12H -14(6) . .
C10H C11H C12H C13H 11(8) . .
C10H C11H C12H Cl4H 161(4) . .
C11H C12H C13H C14H -9(8) . .
Cl4H C12H C13H C14H -161(4) . .
C12H C13H C14H C9H 9(7) . .
C10H C9H C14H C13H -12(6) . .
C2H C9H C14H C13H 174(4) . .
C3T C1T C2T C3T -62(4) 7_565 .
C1T C2T C3T C1T 56(4) . 7_565
C6U C1U C2U C3U 45(7) . .
C1U C2U C3U C4U -56(6) . .
C2U C3U C4U C5U 65(6) . .
C3U C4U C5U C6U -55(6) . .
C2U C1U C6U C5U -41(9) . .
C4U C5U C6U C1U 43(7) . .
