# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_f2plus
_database_code_depnum_ccdc_archive 'CCDC 1451761'
_audit_update_record             
;
2016-02-04 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;

_vrf_PLAT411_f2plus              
;
PROBLEM: Short Inter H...H Contact  H52    ..  H89     ..       1.48 Ang.  
RESPONSE: Becaues of the thermal motion and disorder of solvent cyclohexane 
(C1u to C6u),this alert was raised.
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H24 I6 N12 Zn3, C7 H4 Cl2, C14 H10 Cl4, 2.5(C3 H6)'
_chemical_formula_sum            'C69 H62.50 Cl6 I6 N12 Zn3'
_chemical_formula_weight         2230.02

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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'

_cell_length_a                   35.7365(13)
_cell_length_b                   15.0610(5)
_cell_length_c                   30.9345(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.141(7)
_cell_angle_gamma                90
_cell_volume                     16145.2(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    63645
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.468

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             8564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.424
_shelx_estimated_absorpt_T_min   0.506
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4967
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   X-ray
_diffrn_measurement_device_type  'RIGAKU VARIMAX with RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            88524
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.989
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             17652
_reflns_number_gt                9695
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1421P)²+63.1154P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17652
_refine_ls_number_parameters     977
_refine_ls_number_restraints     304
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.2736
_refine_ls_wR_factor_gt          0.2382
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_refine_diff_density_max         1.663
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.156



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_420_b
_database_code_depnum_ccdc_archive 'CCDC 1451762'
_audit_update_record             
;
2016-02-04 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132.77 H131.15 I12 N24 O15.14 Zn6'
_chemical_formula_weight         4220.24

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'

_cell_length_a                   36.3783(8)
_cell_length_b                   14.6755(2)
_cell_length_c                   31.2278(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.184(2)
_cell_angle_gamma                90
_cell_volume                     16232.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27796
_cell_measurement_theta_min      4.1720
_cell_measurement_theta_max      74.0140

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_F_000             8132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    19.392
_shelx_estimated_absorpt_T_min   0.128
_shelx_estimated_absorpt_T_max   0.389
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -5 -15 0.0760
1 9 -3 0.0597
-1 -1 -19 0.0559
17 6 -5 0.0406
3 -9 6 0.0392
17 6 -9 0.0452
10 6 -15 0.0622
19 2 -14 0.0399
17 -5 -13 0.0353
-16 -1 -11 0.0995
-3 6 -15 0.0743
-13 1 19 0.0152
12 -8 4 0.0418
-21 -4 8 0.0836
13 -1 -19 0.0418
14 -6 -13 0.0312
3 0 -20 0.0535
6 -1 18 0.0632
-14 -5 14 0.0632
-3 9 -8 0.0716
8 -9 -7 0.0365
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.0514 -5.0540 -14.7580 0.0256 0.9996 -0.0091
1.0230 8.9984 -3.0013 -0.3952 -0.3950 -0.7760
-1.0002 -1.0016 -19.0061 -0.3605 0.8595 -0.3012
17.0250 6.0037 -4.9934 -0.8410 -0.4317 -0.1750
2.9788 -8.9969 6.0042 0.3372 0.1993 0.9304
17.0256 6.0034 -8.9946 -0.9305 -0.2663 -0.2507
10.0225 6.0008 -15.0000 -0.8458 0.1073 -0.5352
19.0177 2.0044 -13.9947 -0.9728 0.1275 0.0341
16.9993 -4.9948 -12.9947 -0.6571 0.5118 0.5826
-16.0098 -1.0056 -11.0114 0.2872 0.7972 -0.5163
-2.9848 5.9968 -15.0066 -0.4395 0.3400 -0.8528
-13.0077 0.9973 18.9990 0.7981 -0.6088 -0.0409
11.9866 -7.9945 4.0081 -0.0218 0.0652 1.0298
-20.6885 -4.2298 7.7460 0.9586 0.2846 -0.0091
12.5559 -0.7692 -19.0968 -0.7937 0.6083 0.0091
13.9952 -5.9956 -12.9962 -0.5303 0.6212 0.5919
3.3353 -0.3017 -20.1816 -0.5453 0.7917 -0.2754
5.7830 -0.6293 17.9598 0.2414 -0.8109 0.5331
-14.0429 -5.4240 13.9506 0.9290 -0.0242 0.3694
-2.9785 8.9967 -8.0048 -0.3819 -0.1166 -0.9682
7.9836 -8.9964 -6.9971 -0.1097 0.6475 0.8067
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_T_max  0.499
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.717
_oxdiff_exptl_absorpt_empirical_full_max 1.492
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2332
_diffrn_reflns_number            69980
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.451
_diffrn_reflns_theta_max         74.516
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             31961
_reflns_number_gt                29238
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_max     0.939
_reflns_Friedel_fraction_full    0.987

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+86.9069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 11890 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         31961
_refine_ls_number_parameters     2143
_refine_ls_number_restraints     847
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1352
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.07217(5) 0.38512(10) -0.14519(5) 0.0379(3) Uani 1 1 d . . . . .
Zn2 Zn 0.38130(4) 0.39852(10) 0.17470(5) 0.0355(3) Uani 1 1 d . . . . .
Zn3 Zn 0.57414(5) 1.12331(11) 0.35084(5) 0.0457(4) Uani 1 1 d . . . . .
Zn4 Zn 0.67276(5) 0.65024(10) 0.03020(5) 0.0414(4) Uani 1 1 d . . . . .
Zn5 Zn 0.67667(5) 0.35093(11) 0.53488(6) 0.0427(4) Uani 1 1 d . . . . .
Zn6 Zn 0.38091(4) 0.60332(10) 0.67270(5) 0.0374(3) Uani 1 1 d . . . . .
I11 I 0.01331(3) 0.36555(7) -0.11576(3) 0.0587(2) Uani 1 1 d . . . . .
I12 I 0.10494(3) 0.26354(6) -0.17933(3) 0.0487(2) Uani 1 1 d . . . . .
I21 I 0.35803(3) 0.39461(7) 0.24522(3) 0.0505(2) Uani 1 1 d . . . . .
I22 I 0.39749(4) 0.25692(7) 0.13697(3) 0.0709(3) Uani 1 1 d . . . . .
I61 I 0.36295(3) 0.61105(7) 0.74596(3) 0.0547(2) Uani 1 1 d . . . . .
I62 I 0.39912(3) 0.73991(7) 0.63175(4) 0.0664(3) Uani 1 1 d . . . . .
N101 N 0.1120(3) 0.4469(6) -0.0959(3) 0.040(2) Uani 1 1 d . . . . .
C102 C 0.1440(3) 0.4082(7) -0.0748(3) 0.035(2) Uani 1 1 d . . . . .
H102 H 0.1490 0.3473 -0.0820 0.042 Uiso 1 1 calc R U . . .
C103 C 0.1699(3) 0.4522(7) -0.0432(3) 0.032(2) Uani 1 1 d . . . . .
H103 H 0.1921 0.4215 -0.0283 0.038 Uiso 1 1 calc R U . . .
C104 C 0.1636(3) 0.5420(7) -0.0327(4) 0.036(2) Uani 1 1 d . . . . .
C105 C 0.1291(4) 0.5810(10) -0.0524(6) 0.068(5) Uani 1 1 d . . . . .
H105 H 0.1222 0.6393 -0.0436 0.082 Uiso 1 1 calc R U . . .
C106 C 0.1052(5) 0.5326(9) -0.0851(6) 0.075(6) Uani 1 1 d . . . . .
H106 H 0.0828 0.5615 -0.1007 0.090 Uiso 1 1 calc R U . . .
N111 N 0.3406(3) 0.4687(6) 0.1295(3) 0.0315(19) Uani 1 1 d . . . . .
C112 C 0.3343(3) 0.5545(7) 0.1368(4) 0.036(2) Uani 1 1 d . . . . .
H112 H 0.3509 0.5845 0.1604 0.043 Uiso 1 1 calc R U . . .
C113 C 0.3046(3) 0.6032(7) 0.1119(4) 0.036(2) Uani 1 1 d . . . . .
H113 H 0.3011 0.6656 0.1181 0.043 Uiso 1 1 calc R U . . .
C114 C 0.2801(3) 0.5595(6) 0.0777(3) 0.029(2) Uani 1 1 d . . . . .
C115 C 0.2876(3) 0.4697(7) 0.0691(4) 0.036(2) Uani 1 1 d . . . . .
H115 H 0.2721 0.4384 0.0449 0.044 Uiso 1 1 calc R U . . .
C116 C 0.3176(4) 0.4265(7) 0.0959(4) 0.041(3) Uani 1 1 d . . . . .
H116 H 0.3223 0.3643 0.0904 0.050 Uiso 1 1 calc R U . . .
N121 N 0.1867(3) 1.0123(6) 0.0379(3) 0.040(2) Uani 1 1 d . . . . .
C122 C 0.2211(3) 0.9802(7) 0.0565(4) 0.034(2) Uani 1 1 d . . . . .
H122 H 0.2402 1.0218 0.0702 0.041 Uiso 1 1 calc R U . . .
C123 C 0.2298(3) 0.8887(7) 0.0564(3) 0.031(2) Uani 1 1 d . . . . .
H123 H 0.2547 0.8679 0.0691 0.037 Uiso 1 1 calc R U . . .
C124 C 0.2019(3) 0.8278(7) 0.0376(4) 0.035(2) Uani 1 1 d . . . . .
C125 C 0.1663(4) 0.8606(9) 0.0181(6) 0.056(4) Uani 1 1 d . . . . .
H125 H 0.1470 0.8205 0.0034 0.068 Uiso 1 1 calc R U . . .
C126 C 0.1595(4) 0.9521(9) 0.0204(6) 0.063(4) Uani 1 1 d . . . . .
H126 H 0.1346 0.9739 0.0092 0.075 Uiso 1 1 calc R U . . .
C131 C 0.1919(3) 0.5954(7) -0.0002(3) 0.031(2) Uani 1 1 d . . . . .
N132 N 0.2233(3) 0.5541(5) 0.0212(3) 0.0300(18) Uani 1 1 d . . . . .
C133 C 0.2464(3) 0.6059(7) 0.0512(3) 0.030(2) Uani 1 1 d . . . . .
N134 N 0.2406(3) 0.6933(6) 0.0583(3) 0.034(2) Uani 1 1 d . . . . .
C135 C 0.2094(3) 0.7290(6) 0.0338(3) 0.028(2) Uani 1 1 d . . . . .
N136 N 0.1834(3) 0.6834(6) 0.0052(3) 0.034(2) Uani 1 1 d . . . . .
N141 N 0.4258(3) 0.4892(7) 0.1817(3) 0.041(2) Uani 1 1 d . . . . .
C142 C 0.4411(3) 0.5299(8) 0.2190(4) 0.039(3) Uani 1 1 d . . . . .
H142 H 0.4311 0.5190 0.2441 0.047 Uiso 1 1 calc R U . . .
C143 C 0.4713(3) 0.5877(8) 0.2227(4) 0.039(2) Uani 1 1 d . . . . .
H143 H 0.4819 0.6164 0.2500 0.047 Uiso 1 1 calc R U . . .
C144 C 0.4860(3) 0.6039(8) 0.1874(4) 0.038(2) Uani 1 1 d . . . . .
C145 C 0.4695(4) 0.5650(11) 0.1468(5) 0.056(4) Uani 1 1 d . . . . .
H145 H 0.4788 0.5761 0.1212 0.067 Uiso 1 1 calc R U . . .
C146 C 0.4391(5) 0.5098(13) 0.1464(5) 0.068(5) Uani 1 1 d . . . . .
H146 H 0.4264 0.4843 0.1191 0.081 Uiso 1 1 calc R U . . .
N151 N 0.5648(3) 1.0166(7) 0.3059(3) 0.039(2) Uani 1 1 d . . . . .
C152 C 0.5341(4) 0.9647(9) 0.2985(4) 0.041(3) Uani 1 1 d . . . . .
H152 H 0.5144 0.9799 0.3127 0.050 Uiso 1 1 calc R U . . .
C153 C 0.5295(3) 0.8897(8) 0.2712(4) 0.039(2) Uani 1 1 d . . . . .
H153 H 0.5073 0.8534 0.2672 0.047 Uiso 1 1 calc R U . . .
C154 C 0.5573(3) 0.8686(7) 0.2500(4) 0.033(2) Uani 1 1 d . . . . .
C155 C 0.5904(4) 0.9207(10) 0.2579(5) 0.052(3) Uani 1 1 d . . . . .
H155 H 0.6107 0.9064 0.2446 0.063 Uiso 1 1 calc R U . . .
C156 C 0.5919(4) 0.9938(10) 0.2860(5) 0.054(3) Uani 1 1 d . . . . .
H156 H 0.6140 1.0305 0.2914 0.065 Uiso 1 1 calc R U . . .
N161 N 0.6403(3) 0.6701(7) 0.0759(3) 0.044(2) Uani 1 1 d . . . . .
C162 C 0.6537(4) 0.7097(10) 0.1137(4) 0.049(3) Uani 1 1 d . . . . .
H162 H 0.6794 0.7282 0.1210 0.059 Uiso 1 1 calc R U . . .
C163 C 0.6312(4) 0.7253(9) 0.1436(4) 0.048(3) Uani 1 1 d . . . . .
H163 H 0.6417 0.7539 0.1709 0.058 Uiso 1 1 calc R U . . .
C164 C 0.5943(3) 0.6998(8) 0.1336(4) 0.037(2) Uani 1 1 d . . . . .
C165 C 0.5800(5) 0.6606(15) 0.0931(6) 0.076(5) Uani 1 1 d . . . . .
H165 H 0.5544 0.6422 0.0845 0.092 Uiso 1 1 calc R U . . .
C166 C 0.6041(5) 0.6489(16) 0.0654(6) 0.083(6) Uani 1 1 d . . . . .
H166 H 0.5940 0.6240 0.0371 0.099 Uiso 1 1 calc R U . . .
C171 C 0.5195(3) 0.6665(7) 0.1900(4) 0.036(2) Uani 1 1 d . . . . .
N172 N 0.5247(3) 0.7310(6) 0.2207(3) 0.0335(19) Uani 1 1 d . . . . .
C173 C 0.5527(3) 0.7887(7) 0.2194(4) 0.033(2) Uani 1 1 d . . . . .
N174 N 0.5758(3) 0.7833(7) 0.1926(3) 0.0352(19) Uani 1 1 d . . . . .
C175 C 0.5697(3) 0.7129(8) 0.1642(4) 0.038(2) Uani 1 1 d . . . . .
N176 N 0.5405(2) 0.6546(7) 0.1604(3) 0.037(2) Uani 1 1 d . . . . .
N201 N 0.6149(3) 1.0580(6) 0.3982(4) 0.050(3) Uani 1 1 d . . . . .
C202 C 0.6033(5) 0.9812(10) 0.4152(7) 0.086(7) Uani 1 1 d . . . . .
H202 H 0.5775 0.9634 0.4079 0.103 Uiso 1 1 calc R U . . .
C203 C 0.6300(6) 0.9294(9) 0.4436(7) 0.105(10) Uani 1 1 d . . . . .
H203 H 0.6235 0.8696 0.4511 0.126 Uiso 1 1 calc R U . . .
C204 C 0.6650(4) 0.9613(8) 0.4611(4) 0.042(3) Uani 1 1 d . . . . .
C205 C 0.6754(4) 1.0432(9) 0.4458(4) 0.046(3) Uani 1 1 d . . . . .
H205 H 0.7000 1.0672 0.4569 0.055 Uiso 1 1 calc R U . . .
C206 C 0.6492(4) 1.0901(9) 0.4138(4) 0.044(3) Uani 1 1 d . . . . .
H206 H 0.6562 1.1466 0.4031 0.053 Uiso 1 1 calc R U . . .
N211 N 0.6868(3) 0.4903(6) 0.5359(3) 0.036(2) Uani 1 1 d . . . . .
C212 C 0.6627(4) 0.5469(8) 0.5095(4) 0.042(3) Uani 1 1 d . . . . .
H212 H 0.6404 0.5219 0.4915 0.050 Uiso 1 1 calc R U . . .
C213 C 0.6687(3) 0.6381(8) 0.5074(4) 0.040(2) Uani 1 1 d . . . . .
H213 H 0.6506 0.6755 0.4885 0.048 Uiso 1 1 calc R U . . .
C214 C 0.7011(3) 0.6759(6) 0.5328(3) 0.030(2) Uani 1 1 d . . . . .
C215 C 0.7266(3) 0.6189(7) 0.5602(4) 0.034(2) Uani 1 1 d . . . . .
H215 H 0.7493 0.6426 0.5781 0.040 Uiso 1 1 calc R U . . .
C216 C 0.7183(3) 0.5277(7) 0.5609(4) 0.033(2) Uani 1 1 d . . . . .
H216 H 0.7357 0.4890 0.5800 0.040 Uiso 1 1 calc R U . . .
N221 N 0.8386(3) 1.0358(6) 0.6301(3) 0.0339(19) Uani 1 1 d . . . . .
C222 C 0.8148(3) 1.0797(7) 0.5962(4) 0.037(2) Uani 1 1 d . . . . .
H222 H 0.8190 1.1423 0.5913 0.044 Uiso 1 1 calc R U . . .
C223 C 0.7851(3) 1.0368(7) 0.5693(4) 0.036(2) Uani 1 1 d . . . . .
H223 H 0.7688 1.0699 0.5465 0.044 Uiso 1 1 calc R U . . .
C224 C 0.7785(3) 0.9441(7) 0.5751(3) 0.028(2) Uani 1 1 d . . . . .
C225 C 0.8031(3) 0.8987(8) 0.6086(4) 0.042(3) Uani 1 1 d . . . . .
H225 H 0.8001 0.8353 0.6131 0.050 Uiso 1 1 calc R U . . .
C226 C 0.8324(3) 0.9471(7) 0.6356(4) 0.042(3) Uani 1 1 d . . . . .
H226 H 0.8487 0.9157 0.6591 0.050 Uiso 1 1 calc R U . . .
C231 C 0.6918(3) 0.9080(7) 0.4947(3) 0.034(2) Uani 1 1 d . . . . .
N232 N 0.6829(3) 0.8222(6) 0.5004(3) 0.0318(19) Uani 1 1 d . . . . .
C233 C 0.7088(3) 0.7742(7) 0.5291(3) 0.032(2) Uani 1 1 d . . . . .
N234 N 0.7402(2) 0.8098(6) 0.5542(3) 0.0288(17) Uani 1 1 d . . . . .
C235 C 0.7462(3) 0.8998(7) 0.5470(3) 0.028(2) Uani 1 1 d . . . . .
N236 N 0.7231(3) 0.9499(6) 0.5163(3) 0.0312(19) Uani 1 1 d . . . . .
N241 N 0.6440(3) 0.3302(6) 0.5801(3) 0.038(2) Uani 1 1 d . . . . .
C242 C 0.6532(3) 0.2768(8) 0.6157(4) 0.038(2) Uani 1 1 d . . . . .
H242 H 0.6774 0.2492 0.6219 0.046 Uiso 1 1 calc R U . . .
C243 C 0.6303(3) 0.2593(7) 0.6436(3) 0.033(2) Uani 1 1 d . . . . .
H243 H 0.6381 0.2192 0.6679 0.039 Uiso 1 1 calc R U . . .
C244 C 0.5949(3) 0.3018(7) 0.6356(3) 0.033(2) Uani 1 1 d . . . . .
C245 C 0.5852(4) 0.3592(9) 0.5985(4) 0.046(3) Uani 1 1 d . . . . .
H245 H 0.5618 0.3908 0.5923 0.055 Uiso 1 1 calc R U . . .
C246 C 0.6098(4) 0.3690(10) 0.5715(4) 0.050(3) Uani 1 1 d . . . . .
H246 H 0.6023 0.4048 0.5456 0.060 Uiso 1 1 calc R U . . .
N251 N 0.4255(3) 0.5151(7) 0.6790(4) 0.040(2) Uani 1 1 d . . . . .
C252 C 0.4415(4) 0.4768(9) 0.7176(4) 0.041(3) Uani 1 1 d . . . . .
H252 H 0.4316 0.4898 0.7426 0.049 Uiso 1 1 calc R U . . .
C253 C 0.4723(3) 0.4186(8) 0.7222(4) 0.040(3) Uani 1 1 d . . . . .
H253 H 0.4829 0.3912 0.7498 0.048 Uiso 1 1 calc R U . . .
C254 C 0.4876(3) 0.4006(8) 0.6861(4) 0.033(2) Uani 1 1 d . . . . .
C255 C 0.4695(4) 0.4360(11) 0.6467(5) 0.055(4) Uani 1 1 d . . . . .
H255 H 0.4781 0.4202 0.6211 0.066 Uiso 1 1 calc R U . . .
C256 C 0.4391(4) 0.4945(11) 0.6428(5) 0.056(4) Uani 1 1 d . . . . .
H256 H 0.4277 0.5204 0.6151 0.068 Uiso 1 1 calc R U . . .
N261 N 0.5633(3) -0.0072(7) 0.8095(3) 0.039(2) Uani 1 1 d . . . . .
C262 C 0.5899(4) 0.0097(9) 0.7878(4) 0.046(3) Uani 1 1 d . . . . .
H262 H 0.6114 -0.0289 0.7924 0.056 Uiso 1 1 calc R U . . .
C263 C 0.5873(4) 0.0818(8) 0.7584(4) 0.042(3) Uani 1 1 d . . . . .
H263 H 0.6066 0.0920 0.7430 0.050 Uiso 1 1 calc R U . . .
C264 C 0.5561(3) 0.1387(7) 0.7520(3) 0.034(2) Uani 1 1 d . . . . .
C265 C 0.5283(4) 0.1196(8) 0.7746(4) 0.040(2) Uani 1 1 d . . . . .
H265 H 0.5062 0.1562 0.7703 0.048 Uiso 1 1 calc R U . . .
C266 C 0.5331(3) 0.0462(8) 0.8034(4) 0.038(2) Uani 1 1 d . . . . .
H266 H 0.5142 0.0339 0.8192 0.046 Uiso 1 1 calc R U . . .
C271 C 0.5691(3) 0.2886(7) 0.6647(3) 0.032(2) Uani 1 1 d . . . . .
N272 N 0.5408(3) 0.3483(6) 0.6608(3) 0.0338(19) Uani 1 1 d . . . . .
C273 C 0.5194(3) 0.3374(7) 0.6896(3) 0.030(2) Uani 1 1 d . . . . .
N274 N 0.5244(2) 0.2753(6) 0.7216(3) 0.0311(18) Uani 1 1 d . . . . .
C275 C 0.5524(3) 0.2160(7) 0.7207(3) 0.030(2) Uani 1 1 d . . . . .
N276 N 0.5760(2) 0.2196(6) 0.6934(3) 0.0330(19) Uani 1 1 d . . . . .
C301 C 0.7292(5) 1.0595(11) 0.2954(5) 0.064(4) Uani 1 1 d D . . . .
H301 H 0.7302 1.0239 0.2684 0.077 Uiso 1 1 calc R U . . .
C302 C 0.7072(5) 1.1493(13) 0.2814(5) 0.069(4) Uani 1 1 d D . . . .
H302 H 0.7161 1.1767 0.2562 0.083 Uiso 1 1 calc R U . . .
C303 C 0.7124(4) 1.2170(11) 0.3178(5) 0.060(4) Uani 1 1 d D . . . .
H30A H 0.7035 1.1905 0.3427 0.072 Uiso 1 1 calc R U . . .
H30B H 0.6970 1.2717 0.3075 0.072 Uiso 1 1 calc R U . . .
C304 C 0.7533(4) 1.2445(10) 0.3332(4) 0.056(3) Uani 1 1 d D . . . .
H30C H 0.7601 1.2866 0.3115 0.067 Uiso 1 1 calc R U . . .
H30D H 0.7567 1.2773 0.3615 0.067 Uiso 1 1 calc R U . . .
C305 C 0.7794(4) 1.1632(10) 0.3391(4) 0.049(3) Uani 1 1 d D . . . .
C306 C 0.7702(4) 1.0798(10) 0.3210(4) 0.050(3) Uani 1 1 d D . . . .
C307 C 0.7956(5) 1.0110(11) 0.3249(6) 0.066(4) Uani 1 1 d D . . . .
H307 H 0.7881 0.9539 0.3114 0.079 Uiso 1 1 calc R U . . .
C308 C 0.8328(5) 1.0232(12) 0.3487(6) 0.068(4) Uani 1 1 d D . . . .
H308 H 0.8505 0.9748 0.3514 0.081 Uiso 1 1 calc R U . . .
C309 C 0.8436(5) 1.1070(12) 0.3684(5) 0.064(4) Uani 1 1 d D . . . .
H309 H 0.8688 1.1160 0.3847 0.077 Uiso 1 1 calc R U . . .
C310 C 0.8175(4) 1.1779(10) 0.3640(5) 0.055(3) Uani 1 1 d D . . . .
C311 C 0.7103(4) 1.0025(10) 0.3241(5) 0.055(3) Uani 1 1 d . . . . .
O312 O 0.7068(3) 1.0218(8) 0.3605(3) 0.064(3) Uani 1 1 d . . . . .
O313 O 0.6974(3) 0.9225(8) 0.3042(4) 0.069(3) Uani 1 1 d . . . . .
C314 C 0.6784(5) 0.8660(12) 0.3292(7) 0.081(5) Uani 1 1 d . . . . .
H31A H 0.6700 0.8100 0.3128 0.121 Uiso 1 1 calc R U . . .
H31B H 0.6957 0.8505 0.3572 0.121 Uiso 1 1 calc R U . . .
H31C H 0.6565 0.8985 0.3349 0.121 Uiso 1 1 calc R U . . .
O315 O 0.6680(4) 1.1207(10) 0.2661(4) 0.087(4) Uani 1 1 d . . . . .
H315 H 0.6549 1.1653 0.2547 0.130 Uiso 1 1 calc R U . . .
O316 O 0.8243(3) 1.2630(8) 0.3812(3) 0.065(3) Uani 1 1 d . . . . .
C317 C 0.8614(5) 1.2821(14) 0.4079(6) 0.075(5) Uani 1 1 d . . . . .
H31D H 0.8624 1.3454 0.4182 0.113 Uiso 1 1 calc R U . . .
H31E H 0.8668 1.2410 0.4333 0.113 Uiso 1 1 calc R U . . .
H31F H 0.8803 1.2730 0.3904 0.113 Uiso 1 1 calc R U . . .
C401 C 0.6921(5) -0.0066(10) 0.6683(6) 0.063(4) Uani 1 1 d . . . . .
H401 H 0.6982 -0.0718 0.6638 0.075 Uiso 1 1 calc R U . . .
C402 C 0.6698(5) -0.0044(12) 0.7062(6) 0.072(4) Uani 1 1 d . . . . .
H402 H 0.6850 -0.0361 0.7327 0.087 Uiso 1 1 calc R U . . .
C403 C 0.6319(6) -0.0577(13) 0.6890(8) 0.088(6) Uani 1 1 d . . . . .
H40A H 0.6374 -0.1185 0.6782 0.106 Uiso 1 1 calc R U . . .
H40B H 0.6190 -0.0666 0.7134 0.106 Uiso 1 1 calc R U . . .
C404 C 0.6071(5) -0.0063(15) 0.6530(6) 0.081(5) Uani 1 1 d . . . . .
H40C H 0.5971 0.0477 0.6655 0.097 Uiso 1 1 calc R U . . .
H40D H 0.5854 -0.0452 0.6391 0.097 Uiso 1 1 calc R U . . .
C405 C 0.6277(4) 0.0251(13) 0.6176(6) 0.067(4) Uani 1 1 d . . . . .
C406 C 0.6674(4) 0.0269(9) 0.6259(5) 0.053(3) Uani 1 1 d . . . . .
C407 C 0.6844(5) 0.0577(10) 0.5922(5) 0.066(4) Uani 1 1 d . . . . .
H407 H 0.7112 0.0570 0.5970 0.079 Uiso 1 1 calc R U . . .
C408 C 0.6633(6) 0.0886(11) 0.5526(5) 0.071(4) Uani 1 1 d . . . . .
H408 H 0.6754 0.1092 0.5304 0.085 Uiso 1 1 calc R U . . .
C409 C 0.6237(5) 0.0895(12) 0.5453(6) 0.071(5) Uani 1 1 d . . . . .
H409 H 0.6086 0.1118 0.5184 0.085 Uiso 1 1 calc R U . . .
C410 C 0.6070(5) 0.0560(18) 0.5790(6) 0.095(7) Uani 1 1 d . U . . .
C411 C 0.7286(5) 0.0441(12) 0.6799(6) 0.073(5) Uani 1 1 d . . . . .
O412 O 0.7583(4) 0.0104(14) 0.6833(8) 0.128(7) Uani 1 1 d . . . . .
O413 O 0.7249(3) 0.1317(10) 0.6869(5) 0.088(4) Uani 1 1 d . . . . .
O415 O 0.6611(3) 0.0839(8) 0.7180(4) 0.070(3) Uani 1 1 d . . . . .
H415 H 0.6793 0.1188 0.7175 0.105 Uiso 1 1 calc R U . . .
C414 C 0.7588(6) 0.1874(17) 0.6975(7) 0.092(6) Uani 1 1 d . . . . .
H41A H 0.7518 0.2507 0.7018 0.138 Uiso 1 1 calc R U . . .
H41B H 0.7755 0.1647 0.7245 0.138 Uiso 1 1 calc R U . . .
H41C H 0.7718 0.1843 0.6733 0.138 Uiso 1 1 calc R U . . .
O416 O 0.5689(4) 0.058(2) 0.5743(5) 0.163(10) Uani 1 1 d . U . . .
C417 C 0.5462(8) 0.083(5) 0.5363(9) 0.29(3) Uani 1 1 d . U . . .
H41D H 0.5199 0.0805 0.5391 0.436 Uiso 1 1 calc R U . . .
H41E H 0.5523 0.1449 0.5288 0.436 Uiso 1 1 calc R U . . .
H41F H 0.5495 0.0408 0.5131 0.436 Uiso 1 1 calc R U . . .
C501 C 0.7428(5) -0.1631(10) 0.8283(5) 0.065(4) Uani 1 1 d . U . . .
H501 H 0.7389 -0.1944 0.8554 0.078 Uiso 1 1 calc R U . . .
C502 C 0.7857(6) -0.1715(13) 0.8283(8) 0.085(6) Uani 1 1 d . U . . .
H502 H 0.8014 -0.1546 0.8578 0.102 Uiso 1 1 calc R U . . .
C503 C 0.7945(6) -0.1116(15) 0.7949(9) 0.096(6) Uani 1 1 d . U . . .
H50A H 0.7766 -0.1231 0.7664 0.115 Uiso 1 1 calc R U . . .
H50B H 0.8203 -0.1245 0.7912 0.115 Uiso 1 1 calc R U . . .
C504 C 0.7916(6) -0.0051(16) 0.8088(8) 0.092(6) Uani 1 1 d . U . . .
H50C H 0.8127 0.0097 0.8340 0.110 Uiso 1 1 calc R U . . .
H50D H 0.7937 0.0348 0.7839 0.110 Uiso 1 1 calc R U . . .
C505 C 0.7529(4) 0.0127(11) 0.8217(5) 0.057(3) Uani 1 1 d . U . . .
C506 C 0.7312(4) -0.0603(9) 0.8311(4) 0.050(3) Uani 1 1 d . U . . .
C507 C 0.6975(4) -0.0428(11) 0.8428(5) 0.061(4) Uani 1 1 d . . . . .
H507 H 0.6827 -0.0919 0.8494 0.073 Uiso 1 1 calc R U . . .
C508 C 0.6855(4) 0.0433(11) 0.8448(6) 0.063(4) Uani 1 1 d . . . . .
H508 H 0.6627 0.0544 0.8538 0.075 Uiso 1 1 calc R U . . .
C509 C 0.7060(5) 0.1172(12) 0.8339(6) 0.073(5) Uani 1 1 d . . . . .
H509 H 0.6967 0.1776 0.8344 0.087 Uiso 1 1 calc R U . . .
C510 C 0.7392(4) 0.1010(10) 0.8228(5) 0.060(4) Uani 1 1 d . . . . .
C511 C 0.7183(4) -0.2096(8) 0.7895(5) 0.053(3) Uani 1 1 d . . . . .
O512 O 0.7105(5) -0.1796(8) 0.7525(4) 0.090(4) Uani 1 1 d . . . . .
O513 O 0.7059(5) -0.2877(8) 0.7994(4) 0.089(4) Uani 1 1 d . . . . .
C514 C 0.6817(8) -0.3361(15) 0.7631(7) 0.119(10) Uani 1 1 d . . . . .
H51A H 0.6737 -0.3940 0.7737 0.179 Uiso 1 1 calc R U . . .
H51B H 0.6594 -0.2989 0.7507 0.179 Uiso 1 1 calc R U . . .
H51C H 0.6957 -0.3480 0.7402 0.179 Uiso 1 1 calc R U . . .
O515 O 0.7908(6) -0.2666(11) 0.8198(5) 0.119(6) Uani 1 1 d . . . . .
H515 H 0.7861 -0.2981 0.8404 0.178 Uiso 1 1 calc R U . . .
O516 O 0.7627(4) 0.1656(8) 0.8120(5) 0.088(4) Uani 1 1 d . . . . .
C517 C 0.7498(7) 0.2554(13) 0.8100(8) 0.098(7) Uani 1 1 d . . . . .
H51D H 0.7686 0.2958 0.8021 0.147 Uiso 1 1 calc R U . . .
H51E H 0.7260 0.2602 0.7878 0.147 Uiso 1 1 calc R U . . .
H51F H 0.7456 0.2733 0.8388 0.147 Uiso 1 1 calc R U . . .
I31A I 0.51459(15) 1.1379(2) 0.38278(8) 0.0570(7) Uani 0.801(15) 1 d . . P A 1
I32A I 0.60222(5) 1.24813(11) 0.31525(7) 0.0532(8) Uani 0.801(15) 1 d . . P A 1
I41A I 0.7309(2) 0.7441(2) 0.04990(15) 0.0441(8) Uani 0.82(3) 1 d . . P B 1
I42A I 0.62499(11) 0.65997(19) -0.04454(8) 0.0557(8) Uani 0.82(3) 1 d . . P B 1
I51A I 0.7421(2) 0.2770(5) 0.56101(15) 0.0416(14) Uani 0.54(5) 1 d . . P C 1
I52A I 0.63035(19) 0.3172(4) 0.46136(17) 0.0518(17) Uani 0.54(5) 1 d . . P C 1
I31B I 0.5279(4) 1.1462(7) 0.3835(4) 0.053(2) Uani 0.199(15) 1 d . . P A 2
I32B I 0.6120(12) 1.2485(11) 0.3056(9) 0.181(9) Uani 0.199(15) 1 d . . P A 2
I41B I 0.7423(6) 0.7418(13) 0.0579(9) 0.044(3) Uani 0.18(3) 1 d . . P B 2
I42B I 0.6333(12) 0.6670(17) -0.0426(7) 0.102(7) Uani 0.18(3) 1 d . . P B 2
I51B I 0.7374(4) 0.2691(8) 0.5610(3) 0.070(3) Uani 0.46(5) 1 d . . P C 2
I52B I 0.6334(3) 0.3196(5) 0.4598(3) 0.089(4) Uani 0.46(5) 1 d . . P C 2
C701 C 0.1460(11) 0.484(3) 0.1408(13) 0.063(10) Uani 0.285(6) 1 d D U P D -1
H701 H 0.1495 0.4251 0.1575 0.076 Uiso 0.285(6) 1 calc R U P D -1
C702 C 0.1295(12) 0.556(4) 0.1687(16) 0.092(15) Uani 0.285(6) 1 d D U P D -1
H702 H 0.1409 0.5446 0.2005 0.111 Uiso 0.285(6) 1 calc R U P D -1
C703 C 0.0876(11) 0.535(4) 0.1603(14) 0.072(13) Uani 0.285(6) 1 d D U P D -1
H70A H 0.0842 0.4707 0.1679 0.087 Uiso 0.285(6) 1 calc R U P D -1
H70B H 0.0760 0.5738 0.1796 0.087 Uiso 0.285(6) 1 calc R U P D -1
C704 C 0.0681(12) 0.551(4) 0.1136(13) 0.066(13) Uani 0.285(6) 1 d D U P D -1
H70C H 0.0680 0.6174 0.1071 0.079 Uiso 0.285(6) 1 calc R U P D -1
H70D H 0.0415 0.5307 0.1086 0.079 Uiso 0.285(6) 1 calc R U P D -1
C705 C 0.0881(8) 0.4999(18) 0.0835(7) 0.054(8) Uani 0.285(6) 1 d DG U P D -1
C706 C 0.1245(8) 0.4656(18) 0.0971(6) 0.053(8) Uani 0.285(6) 1 d DG U P D -1
C707 C 0.1393(8) 0.4097(19) 0.0692(9) 0.065(10) Uani 0.285(6) 1 d DG U P D -1
H707 H 0.1642 0.3862 0.0785 0.078 Uiso 0.285(6) 1 calc R U P D -1
C708 C 0.1176(11) 0.3881(18) 0.0278(8) 0.075(11) Uani 0.285(6) 1 d DG U P D -1
H708 H 0.1277 0.3498 0.0087 0.091 Uiso 0.285(6) 1 calc R U P D -1
C709 C 0.0812(11) 0.422(2) 0.0142(6) 0.078(13) Uani 0.285(6) 1 d DG U P D -1
H709 H 0.0664 0.4076 -0.0141 0.093 Uiso 0.285(6) 1 calc R U P D -1
C710 C 0.0664(8) 0.478(2) 0.0421(8) 0.073(10) Uani 0.285(6) 1 d DG U P D -1
C711 C 0.1854(13) 0.518(3) 0.1369(18) 0.055(9) Uani 0.285(6) 1 d D U P D -1
O712 O 0.1957(12) 0.555(3) 0.1159(17) 0.075(12) Uani 0.285(6) 1 d D U P D -1
O713 O 0.2069(11) 0.481(2) 0.1735(14) 0.051(7) Uani 0.285(6) 1 d D U P D -1
C714 C 0.2490(15) 0.499(4) 0.185(2) 0.054(12) Uani 0.285(6) 1 d D U P D -1
H71A H 0.2607 0.4678 0.2120 0.082 Uiso 0.285(6) 1 calc R U P D -1
H71B H 0.2600 0.4765 0.1607 0.082 Uiso 0.285(6) 1 calc R U P D -1
H71C H 0.2536 0.5648 0.1882 0.082 Uiso 0.285(6) 1 calc R U P D -1
O715 O 0.1386(17) 0.640(4) 0.159(3) 0.14(3) Uani 0.285(6) 1 d D U P D -1
H715 H 0.1518 0.6381 0.1405 0.213 Uiso 0.285(6) 1 calc R U P D -1
O716 O 0.0307(13) 0.523(3) 0.0300(15) 0.107(16) Uani 0.285(6) 1 d D U P D -1
C717 C -0.0081(17) 0.496(8) 0.016(4) 0.15(4) Uani 0.285(6) 1 d D U P D -1
H71D H -0.0241 0.5507 0.0107 0.225 Uiso 0.285(6) 1 calc R U P D -1
H71E H -0.0115 0.4616 -0.0118 0.225 Uiso 0.285(6) 1 calc R U P D -1
H71F H -0.0151 0.4582 0.0383 0.225 Uiso 0.285(6) 1 calc R U P D -1
C601 C 0.1341(11) 0.552(3) 0.1191(12) 0.036(7) Uani 0.215(6) 1 d D U P D -2
H601 H 0.1290 0.5030 0.1394 0.043 Uiso 0.215(6) 1 calc R U P D -2
C602 C 0.1244(13) 0.647(3) 0.1376(12) 0.027(7) Uani 0.215(6) 1 d D U P D -2
H602 H 0.0975 0.6443 0.1400 0.033 Uiso 0.215(6) 1 calc R U P D -2
C603 C 0.1261(16) 0.714(3) 0.1017(12) 0.040(11) Uani 0.215(6) 1 d D U P D -2
H60A H 0.1184 0.7740 0.1111 0.048 Uiso 0.215(6) 1 calc R U P D -2
H60B H 0.1529 0.7191 0.1001 0.048 Uiso 0.215(6) 1 calc R U P D -2
C604 C 0.1038(16) 0.697(3) 0.0566(14) 0.042(11) Uani 0.215(6) 1 d D U P D -2
H60C H 0.1176 0.7220 0.0352 0.051 Uiso 0.215(6) 1 calc R U P D -2
H60D H 0.0794 0.7301 0.0523 0.051 Uiso 0.215(6) 1 calc R U P D -2
C605 C 0.0962(10) 0.5970(15) 0.0475(9) 0.041(10) Uani 0.215(6) 1 d DG U P D -2
C606 C 0.1142(8) 0.5286(18) 0.0753(7) 0.033(8) Uani 0.215(6) 1 d DG U P D -2
C607 C 0.1121(9) 0.4387(16) 0.0609(10) 0.039(11) Uani 0.215(6) 1 d DG U P D -2
H607 H 0.1245 0.3919 0.0799 0.047 Uiso 0.215(6) 1 calc R U P D -2
C608 C 0.0921(10) 0.4173(17) 0.0186(11) 0.042(13) Uani 0.215(6) 1 d DG U P D -2
H608 H 0.0906 0.3559 0.0088 0.050 Uiso 0.215(6) 1 calc R U P D -2
C609 C 0.0740(10) 0.486(2) -0.0092(8) 0.064(15) Uani 0.215(6) 1 d DG U P D -2
H609 H 0.0603 0.4712 -0.0380 0.076 Uiso 0.215(6) 1 calc R U P D -2
C610 C 0.0761(10) 0.576(2) 0.0053(8) 0.043(10) Uani 0.215(6) 1 d DG U P D -2
C611 C 0.1768(11) 0.552(4) 0.1209(19) 0.038(8) Uani 0.215(6) 1 d D U P D -2
O612 O 0.1931(12) 0.576(4) 0.1021(18) 0.059(15) Uani 0.215(6) 1 d D U P D -2
O613 O 0.1916(14) 0.501(4) 0.1567(16) 0.052(12) Uani 0.215(6) 1 d D U P D -2
C614 C 0.2342(18) 0.505(5) 0.174(2) 0.052(14) Uani 0.215(6) 1 d D U P D -2
H61A H 0.2416 0.4655 0.1995 0.078 Uiso 0.215(6) 1 calc R U P D -2
H61B H 0.2465 0.4840 0.1507 0.078 Uiso 0.215(6) 1 calc R U P D -2
H61C H 0.2419 0.5678 0.1818 0.078 Uiso 0.215(6) 1 calc R U P D -2
O615 O 0.1453(13) 0.660(4) 0.1781(12) 0.051(11) Uani 0.215(6) 1 d D U P D -2
H615 H 0.1595 0.7052 0.1782 0.077 Uiso 0.215(6) 1 calc R U P D -2
O616 O 0.0590(13) 0.653(2) -0.0198(13) 0.068(12) Uani 0.215(6) 1 d D U P D -2
C617 C 0.038(4) 0.728(8) -0.007(4) 0.15(4) Uani 0.215(6) 1 d D U P D -2
H61D H 0.0302 0.7698 -0.0321 0.220 Uiso 0.215(6) 1 calc R U P D -2
H61E H 0.0154 0.7039 0.0012 0.220 Uiso 0.215(6) 1 calc R U P D -2
H61F H 0.0536 0.7604 0.0177 0.220 Uiso 0.215(6) 1 calc R U P D -2
C801 C 0.000(2) 0.824(7) 0.0606(18) 0.20(2) Uani 0.285(6) 1 d D U P D -1
C802 C -0.044(2) 0.807(6) 0.048(3) 0.20(2) Uani 0.285(6) 1 d D U P D -1
H802 H -0.0544 0.8052 0.0746 0.236 Uiso 0.285(6) 1 calc R U P D -1
C803 C -0.0648(19) 0.873(7) 0.016(3) 0.19(2) Uani 0.285(6) 1 d D U P D -1
H80A H -0.0906 0.8811 0.0205 0.228 Uiso 0.285(6) 1 calc R U P D -1
H80B H -0.0669 0.8502 -0.0145 0.228 Uiso 0.285(6) 1 calc R U P D -1
C804 C -0.044(2) 0.965(6) 0.021(3) 0.18(2) Uani 0.285(6) 1 d D U P D -1
H80C H -0.0596 1.0123 0.0024 0.220 Uiso 0.285(6) 1 calc R U P D -1
H80D H -0.0389 0.9857 0.0521 0.220 Uiso 0.285(6) 1 calc R U P D -1
C805 C -0.008(2) 0.947(5) 0.006(2) 0.19(2) Uani 0.285(6) 1 d D U P D -1
C806 C 0.0103(17) 0.867(5) 0.0187(17) 0.20(2) Uani 0.285(6) 1 d D U P D -1
C807 C 0.039(2) 0.835(6) 0.004(3) 0.20(2) Uani 0.285(6) 1 d D U P D -1
H807 H 0.0516 0.7795 0.0142 0.241 Uiso 0.285(6) 1 calc R U P D -1
C808 C 0.050(3) 0.887(7) -0.029(3) 0.20(2) Uani 0.285(6) 1 d D U P D -1
H808 H 0.0652 0.8613 -0.0475 0.239 Uiso 0.285(6) 1 calc R U P D -1
C809 C 0.039(3) 0.978(7) -0.034(3) 0.20(2) Uani 0.285(6) 1 d D U P D -1
H809 H 0.0536 1.0204 -0.0464 0.238 Uiso 0.285(6) 1 calc R U P D -1
C810 C 0.007(3) 1.010(5) -0.020(3) 0.19(2) Uani 0.285(6) 1 d D U P D -1
C811 C 0.020(3) 0.838(10) 0.1109(19) 0.19(2) Uani 0.285(6) 1 d D U P D -1
O812 O 0.031(3) 0.827(9) 0.152(2) 0.20(2) Uani 0.285(6) 1 d D U P D -1
O813 O 0.049(3) 0.900(8) 0.122(3) 0.20(2) Uani 0.285(6) 1 d D U P D -1
C814 C 0.088(3) 0.914(12) 0.140(4) 0.19(3) Uani 0.285(6) 1 d D U P D -1
H81A H 0.0943 0.9792 0.1395 0.280 Uiso 0.285(6) 1 calc R U P D -1
H81B H 0.0947 0.8922 0.1706 0.280 Uiso 0.285(6) 1 calc R U P D -1
H81C H 0.1032 0.8803 0.1229 0.280 Uiso 0.285(6) 1 calc R U P D -1
O815 O -0.029(2) 0.719(7) 0.041(3) 0.20(2) Uani 0.285(6) 1 d D U P D -1
O816 O 0.010(2) 1.104(6) -0.007(2) 0.19(2) Uani 0.285(6) 1 d D U P D -1
C817 C 0.003(5) 1.200(6) -0.008(3) 0.19(3) Uani 0.285(6) 1 d D U P D -1
H81D H 0.0182 1.2277 0.0189 0.284 Uiso 0.285(6) 1 calc R U P D -1
H81E H 0.0109 1.2264 -0.0336 0.284 Uiso 0.285(6) 1 calc R U P D -1
H81F H -0.0236 1.2124 -0.0103 0.284 Uiso 0.285(6) 1 calc R U P D -1
C90A C 0.5585(6) 0.5967(19) 0.6657(8) 0.140(11) Uani 1 1 d D U . . .
H90A H 0.5768 0.5461 0.6682 0.168 Uiso 1 1 calc R U . . .
H90B H 0.5383 0.5787 0.6807 0.168 Uiso 1 1 calc R U . . .
C91A C 0.5784(8) 0.686(2) 0.6864(11) 0.153(12) Uani 1 1 d D U . . .
H91A H 0.5924 0.6735 0.7170 0.184 Uiso 1 1 calc R U . . .
H91B H 0.5969 0.7057 0.6694 0.184 Uiso 1 1 calc R U . . .
C92A C 0.5496(9) 0.760(3) 0.6862(11) 0.194(15) Uani 1 1 d D U . . .
H92A H 0.5631 0.8176 0.6967 0.233 Uiso 1 1 calc R U . . .
H92B H 0.5340 0.7440 0.7072 0.233 Uiso 1 1 calc R U . . .
C93A C 0.5234(11) 0.778(3) 0.6413(12) 0.207(16) Uani 1 1 d D U . . .
H93A H 0.5007 0.8101 0.6458 0.249 Uiso 1 1 calc R U . . .
H93B H 0.5365 0.8192 0.6245 0.249 Uiso 1 1 calc R U . . .
C94A C 0.5110(10) 0.694(3) 0.6138(13) 0.211(17) Uani 1 1 d D U . . .
H94A H 0.5024 0.7121 0.5826 0.253 Uiso 1 1 calc R U . . .
H94B H 0.4891 0.6666 0.6230 0.253 Uiso 1 1 calc R U . . .
C95A C 0.5416(11) 0.620(3) 0.6171(9) 0.203(16) Uani 1 1 d D U . . .
H95A H 0.5618 0.6426 0.6033 0.243 Uiso 1 1 calc R U . . .
H95B H 0.5305 0.5647 0.6012 0.243 Uiso 1 1 calc R U . . .
C90B C 0.0195(19) 0.840(5) 0.162(2) 0.18(3) Uani 0.430(12) 1 d D U P D 2
H90C H 0.0168 0.8211 0.1918 0.213 Uiso 0.430(12) 1 calc R U P D 2
H90D H -0.0029 0.8770 0.1484 0.213 Uiso 0.430(12) 1 calc R U P D 2
C91B C 0.056(2) 0.898(4) 0.1664(17) 0.15(2) Uani 0.430(12) 1 d D U P D 2
H91C H 0.0564 0.9284 0.1382 0.184 Uiso 0.430(12) 1 calc R U P D 2
H91D H 0.0580 0.9449 0.1895 0.184 Uiso 0.430(12) 1 calc R U P D 2
C92B C 0.0883(17) 0.830(5) 0.179(2) 0.18(3) Uani 0.430(12) 1 d D U P D 2
H92C H 0.1100 0.8571 0.1995 0.219 Uiso 0.430(12) 1 calc R U P D 2
H92D H 0.0968 0.8104 0.1519 0.219 Uiso 0.430(12) 1 calc R U P D 2
C93B C 0.073(2) 0.748(5) 0.1995(19) 0.22(3) Uani 0.430(12) 1 d D U P D 2
H93C H 0.0607 0.7701 0.2225 0.260 Uiso 0.430(12) 1 calc R U P D 2
H93D H 0.0948 0.7093 0.2141 0.260 Uiso 0.430(12) 1 calc R U P D 2
C94B C 0.045(2) 0.687(4) 0.168(2) 0.19(2) Uani 0.430(12) 1 d D U P D 2
H94C H 0.0278 0.6547 0.1830 0.223 Uiso 0.430(12) 1 calc R U P D 2
H94D H 0.0582 0.6418 0.1530 0.223 Uiso 0.430(12) 1 calc R U P D 2
C95B C 0.023(2) 0.756(5) 0.134(2) 0.20(3) Uani 0.430(12) 1 d D U P D 2
H95C H 0.0367 0.7707 0.1108 0.236 Uiso 0.430(12) 1 calc R U P D 2
H95D H -0.0026 0.7321 0.1194 0.236 Uiso 0.430(12) 1 calc R U P D 2
C90C C 0.500(3) 0.454(5) 0.494(4) 0.24(3) Uani 0.5 1 d D U P E -1
H90E H 0.5207 0.4095 0.4956 0.293 Uiso 0.5 1 calc R U P E -1
H90F H 0.4866 0.4597 0.4623 0.293 Uiso 0.5 1 calc R U P E -1
C91C C 0.5165(15) 0.547(5) 0.510(4) 0.28(3) Uani 0.5 1 d D U P E -1
H91E H 0.5360 0.5644 0.4945 0.330 Uiso 0.5 1 calc R U P E -1
H91F H 0.5290 0.5413 0.5420 0.330 Uiso 0.5 1 calc R U P E -1
C92C C 0.4864(19) 0.623(4) 0.505(4) 0.25(3) Uani 0.5 1 d D U P E -1
H92E H 0.4960 0.6720 0.5261 0.306 Uiso 0.5 1 calc R U P E -1
H92F H 0.4829 0.6486 0.4749 0.306 Uiso 0.5 1 calc R U P E -1
C93C C 0.4481(14) 0.591(5) 0.512(2) 0.20(2) Uani 0.5 1 d D U P E -1
H93E H 0.4387 0.6365 0.5299 0.236 Uiso 0.5 1 calc R U P E -1
H93F H 0.4300 0.5893 0.4826 0.236 Uiso 0.5 1 calc R U P E -1
C94C C 0.4487(15) 0.499(5) 0.533(2) 0.21(3) Uani 0.5 1 d D U P E -1
H94E H 0.4223 0.4767 0.5267 0.254 Uiso 0.5 1 calc R U P E -1
H94F H 0.4567 0.5084 0.5650 0.254 Uiso 0.5 1 calc R U P E -1
C95C C 0.4727(13) 0.423(4) 0.521(2) 0.19(2) Uani 0.5 1 d D U P E -1
H95E H 0.4559 0.3751 0.5047 0.230 Uiso 0.5 1 calc R U P E -1
H95F H 0.4874 0.3945 0.5486 0.230 Uiso 0.5 1 calc R U P E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N101 2.067(9) . ?
Zn1 N261 2.095(10) 3_454 ?
Zn1 I12 2.5140(19) . ?
Zn1 I11 2.532(2) . ?
Zn2 N141 2.069(11) . ?
Zn2 N111 2.073(8) . ?
Zn2 I22 2.5238(18) . ?
Zn2 I21 2.5341(18) . ?
Zn3 N201 2.074(9) . ?
Zn3 N151 2.079(10) . ?
Zn3 I31B 2.183(15) . ?
Zn3 I32A 2.480(3) . ?
Zn3 I31A 2.592(5) . ?
Zn3 I32B 2.86(4) . ?
Zn4 N161 2.071(11) . ?
Zn4 N121 2.088(9) 3_545 ?
Zn4 I42B 2.41(3) . ?
Zn4 I41A 2.482(8) . ?
Zn4 I42A 2.576(3) . ?
Zn4 I41B 2.822(19) . ?
Zn5 N241 2.064(10) . ?
Zn5 N211 2.077(10) . ?
Zn5 I51B 2.482(11) . ?
Zn5 I52B 2.551(8) . ?
Zn5 I52A 2.567(5) . ?
Zn5 I51A 2.573(7) . ?
Zn6 N221 2.047(10) 3_445 ?
Zn6 N251 2.049(9) . ?
Zn6 I61 2.5211(19) . ?
Zn6 I62 2.5454(19) . ?
N101 C102 1.328(14) . ?
N101 C106 1.338(16) . ?
C102 C103 1.362(14) . ?
C102 H102 0.9500 . ?
C103 C104 1.389(15) . ?
C103 H103 0.9500 . ?
C104 C105 1.389(17) . ?
C104 C131 1.493(14) . ?
C105 C106 1.377(18) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
N111 C112 1.309(14) . ?
N111 C116 1.334(14) . ?
C112 C113 1.376(15) . ?
C112 H112 0.9500 . ?
C113 C114 1.384(14) . ?
C113 H113 0.9500 . ?
C114 C115 1.384(15) . ?
C114 C133 1.479(14) . ?
C115 C116 1.372(16) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N121 C122 1.340(16) . ?
N121 C126 1.345(17) . ?
N121 Zn4 2.088(9) 3_455 ?
C122 C123 1.380(15) . ?
C122 H122 0.9500 . ?
C123 C124 1.380(15) . ?
C123 H123 0.9500 . ?
C124 C125 1.385(18) . ?
C124 C135 1.485(14) . ?
C125 C126 1.369(19) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 N132 1.330(14) . ?
C131 N136 1.348(13) . ?
N132 C133 1.342(13) . ?
C133 N134 1.327(14) . ?
N134 C135 1.324(14) . ?
C135 N136 1.324(13) . ?
N141 C142 1.315(15) . ?
N141 C146 1.333(19) . ?
C142 C143 1.371(18) . ?
C142 H142 0.9500 . ?
C143 C144 1.349(18) . ?
C143 H143 0.9500 . ?
C144 C145 1.396(18) . ?
C144 C171 1.514(17) . ?
C145 C146 1.37(2) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
N151 C156 1.323(18) . ?
N151 C152 1.329(17) . ?
C152 C153 1.379(17) . ?
C152 H152 0.9500 . ?
C153 C154 1.365(17) . ?
C153 H153 0.9500 . ?
C154 C155 1.399(18) . ?
C154 C173 1.497(15) . ?
C155 C156 1.38(2) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
N161 C162 1.306(17) . ?
N161 C166 1.32(2) . ?
C162 C163 1.393(19) . ?
C162 H162 0.9500 . ?
C163 C164 1.360(17) . ?
C163 H163 0.9500 . ?
C164 C165 1.379(19) . ?
C164 C175 1.461(18) . ?
C165 C166 1.37(2) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C171 N172 1.330(14) . ?
C171 N176 1.339(16) . ?
N172 C173 1.332(14) . ?
C173 N174 1.318(16) . ?
N174 C175 1.346(15) . ?
C175 N176 1.348(16) . ?
N201 C206 1.319(17) . ?
N201 C202 1.35(2) . ?
C202 C203 1.385(19) . ?
C202 H202 0.9500 . ?
C203 C204 1.35(2) . ?
C203 H203 0.9500 . ?
C204 C205 1.377(19) . ?
C204 C231 1.482(13) . ?
C205 C206 1.397(15) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
N211 C212 1.343(15) . ?
N211 C216 1.350(16) . ?
C212 C213 1.360(17) . ?
C212 H212 0.9500 . ?
C213 C214 1.379(16) . ?
C213 H213 0.9500 . ?
C214 C215 1.391(15) . ?
C214 C233 1.479(14) . ?
C215 C216 1.374(15) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
N221 C226 1.338(15) . ?
N221 C222 1.366(14) . ?
N221 Zn6 2.047(10) 3 ?
C222 C223 1.362(16) . ?
C222 H222 0.9500 . ?
C223 C224 1.399(15) . ?
C223 H223 0.9500 . ?
C224 C225 1.383(15) . ?
C224 C235 1.450(15) . ?
C225 C226 1.394(17) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 N232 1.322(14) . ?
C231 N236 1.334(15) . ?
N232 C233 1.344(13) . ?
C233 N234 1.335(14) . ?
N234 C235 1.364(13) . ?
C235 N236 1.342(13) . ?
N241 C242 1.339(16) . ?
N241 C246 1.339(17) . ?
C242 C243 1.360(16) . ?
C242 H242 0.9500 . ?
C243 C244 1.400(15) . ?
C243 H243 0.9500 . ?
C244 C245 1.410(16) . ?
C244 C271 1.461(16) . ?
C245 C246 1.371(19) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
N251 C252 1.339(16) . ?
N251 C256 1.367(18) . ?
C252 C253 1.390(16) . ?
C252 H252 0.9500 . ?
C253 C254 1.390(17) . ?
C253 H253 0.9500 . ?
C254 C255 1.360(17) . ?
C254 C273 1.468(14) . ?
C255 C256 1.384(18) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
N261 C262 1.326(18) . ?
N261 C266 1.326(16) . ?
N261 Zn1 2.095(10) 3_546 ?
C262 C263 1.390(16) . ?
C262 H262 0.9500 . ?
C263 C264 1.385(16) . ?
C263 H263 0.9500 . ?
C264 C265 1.387(18) . ?
C264 C275 1.484(14) . ?
C265 C266 1.389(17) . ?
C265 H265 0.9500 . ?
C266 H266 0.9500 . ?
C271 N272 1.336(14) . ?
C271 N276 1.337(14) . ?
N272 C273 1.327(15) . ?
C273 N274 1.334(14) . ?
N274 C275 1.345(14) . ?
C275 N276 1.339(15) . ?
C301 C311 1.50(2) . ?
C301 C306 1.55(2) . ?
C301 C302 1.55(3) . ?
C301 H301 1.0000 . ?
C302 O315 1.46(2) . ?
C302 C303 1.49(2) . ?
C302 H302 1.0000 . ?
C303 C304 1.51(2) . ?
C303 H30A 0.9900 . ?
C303 H30B 0.9900 . ?
C304 C305 1.51(2) . ?
C304 H30C 0.9900 . ?
C304 H30D 0.9900 . ?
C305 C306 1.36(2) . ?
C305 C310 1.44(2) . ?
C306 C307 1.36(2) . ?
C307 C308 1.40(3) . ?
C307 H307 0.9500 . ?
C308 C309 1.39(2) . ?
C308 H308 0.9500 . ?
C309 C310 1.39(2) . ?
C309 H309 0.9500 . ?
C310 O316 1.360(18) . ?
C311 O312 1.206(17) . ?
C311 O313 1.361(18) . ?
O313 C314 1.42(2) . ?
C314 H31A 0.9800 . ?
C314 H31B 0.9800 . ?
C314 H31C 0.9800 . ?
O315 H315 0.8400 . ?
O316 C317 1.445(19) . ?
C317 H31D 0.9800 . ?
C317 H31E 0.9800 . ?
C317 H31F 0.9800 . ?
C401 C411 1.49(3) . ?
C401 C406 1.50(2) . ?
C401 C402 1.58(2) . ?
C401 H401 1.0000 . ?
C402 O415 1.40(2) . ?
C402 C403 1.57(3) . ?
C402 H402 1.0000 . ?
C403 C404 1.48(3) . ?
C403 H40A 0.9900 . ?
C403 H40B 0.9900 . ?
C404 C405 1.54(3) . ?
C404 H40C 0.9900 . ?
C404 H40D 0.9900 . ?
C405 C410 1.34(3) . ?
C405 C406 1.41(2) . ?
C406 C407 1.41(2) . ?
C407 C408 1.38(2) . ?
C407 H407 0.9500 . ?
C408 C409 1.41(3) . ?
C408 H408 0.9500 . ?
C409 C410 1.42(3) . ?
C409 H409 0.9500 . ?
C410 O416 1.36(2) . ?
C411 O412 1.17(2) . ?
C411 O413 1.32(2) . ?
O413 C414 1.45(2) . ?
O415 H415 0.8400 . ?
C414 H41A 0.9800 . ?
C414 H41B 0.9800 . ?
C414 H41C 0.9800 . ?
O416 C417 1.33(3) . ?
C417 H41D 0.9800 . ?
C417 H41E 0.9800 . ?
C417 H41F 0.9800 . ?
C501 C511 1.50(2) . ?
C501 C502 1.56(3) . ?
C501 C506 1.58(2) . ?
C501 H501 1.0000 . ?
C502 O515 1.44(2) . ?
C502 C503 1.45(3) . ?
C502 H502 1.0000 . ?
C503 C504 1.63(3) . ?
C503 H50A 0.9900 . ?
C503 H50B 0.9900 . ?
C504 C505 1.57(2) . ?
C504 H50C 0.9900 . ?
C504 H50D 0.9900 . ?
C505 C510 1.39(2) . ?
C505 C506 1.40(2) . ?
C506 C507 1.38(2) . ?
C507 C508 1.34(2) . ?
C507 H507 0.9500 . ?
C508 C509 1.40(2) . ?
C508 H508 0.9500 . ?
C509 C510 1.35(2) . ?
C509 H509 0.9500 . ?
C510 O516 1.369(19) . ?
C511 O512 1.207(18) . ?
C511 O513 1.296(17) . ?
O513 C514 1.45(2) . ?
C514 H51A 0.9800 . ?
C514 H51B 0.9800 . ?
C514 H51C 0.9800 . ?
O515 H515 0.8400 . ?
O516 C517 1.40(2) . ?
C517 H51D 0.9800 . ?
C517 H51E 0.9800 . ?
C517 H51F 0.9800 . ?
C701 C706 1.43(4) . ?
C701 C711 1.55(5) . ?
C701 C702 1.58(6) . ?
C701 H701 1.0000 . ?
C702 O715 1.32(6) . ?
C702 C703 1.52(5) . ?
C702 H702 1.0000 . ?
C703 C704 1.49(5) . ?
C703 H70A 0.9900 . ?
C703 H70B 0.9900 . ?
C704 C705 1.52(4) . ?
C704 H70C 0.9900 . ?
C704 H70D 0.9900 . ?
C705 C706 1.3900 . ?
C705 C710 1.3900 . ?
C706 C707 1.3900 . ?
C707 C708 1.3900 . ?
C707 H707 0.9500 . ?
C708 C709 1.3900 . ?
C708 H708 0.9500 . ?
C709 C710 1.3900 . ?
C709 H709 0.9500 . ?
C710 O716 1.43(3) . ?
C711 O712 0.98(6) . ?
C711 O713 1.34(6) . ?
O713 C714 1.51(5) . ?
C714 H71A 0.9800 . ?
C714 H71B 0.9800 . ?
C714 H71C 0.9800 . ?
O715 H715 0.8400 . ?
O716 C717 1.44(4) . ?
C717 H71D 0.9800 . ?
C717 H71E 0.9800 . ?
C717 H71F 0.9800 . ?
C601 C606 1.43(4) . ?
C601 C611 1.54(5) . ?
C601 C602 1.59(6) . ?
C601 H601 1.0000 . ?
C602 O615 1.33(6) . ?
C602 C603 1.50(4) . ?
C602 H602 1.0000 . ?
C603 C604 1.48(5) . ?
C603 H60A 0.9900 . ?
C603 H60B 0.9900 . ?
C604 C605 1.51(4) . ?
C604 H60C 0.9900 . ?
C604 H60D 0.9900 . ?
C605 C606 1.3900 . ?
C605 C610 1.3900 . ?
C606 C607 1.3900 . ?
C607 C608 1.3900 . ?
C607 H607 0.9500 . ?
C608 C609 1.3900 . ?
C608 H608 0.9500 . ?
C609 C610 1.3900 . ?
C609 H609 0.9500 . ?
C610 O616 1.44(3) . ?
C611 O612 0.99(6) . ?
C611 O613 1.35(6) . ?
O613 C614 1.52(6) . ?
C614 H61A 0.9800 . ?
C614 H61B 0.9800 . ?
C614 H61C 0.9800 . ?
O615 H615 0.8400 . ?
O616 C617 1.44(3) . ?
C617 H61D 0.9800 . ?
C617 H61E 0.9800 . ?
C617 H61F 0.9800 . ?
C801 C802 1.56(4) . ?
C801 C806 1.58(3) . ?
C801 C811 1.59(3) . ?
C801 O815 1.86(13) . ?
C802 O815 1.43(3) . ?
C802 C803 1.48(4) . ?
C802 H802 1.0000 . ?
C803 C804 1.53(3) . ?
C803 H80A 0.9900 . ?
C803 H80B 0.9900 . ?
C804 C805 1.51(3) . ?
C804 H80C 0.9900 . ?
C804 H80D 0.9900 . ?
C805 C806 1.36(3) . ?
C805 C810 1.42(3) . ?
C806 C807 1.34(3) . ?
C807 C808 1.41(4) . ?
C807 H807 0.9500 . ?
C808 C809 1.40(4) . ?
C808 H808 0.9500 . ?
C809 C810 1.41(3) . ?
C809 H809 0.9500 . ?
C810 O816 1.43(3) . ?
C811 O812 1.27(3) . ?
C811 O813 1.37(3) . ?
O812 O813 1.66(16) . ?
O813 C814 1.43(3) . ?
C814 H81A 0.9800 . ?
C814 H81B 0.9800 . ?
C814 H81C 0.9800 . ?
O816 C817 1.44(3) . ?
C817 H81D 0.9800 . ?
C817 H81E 0.9800 . ?
C817 H81F 0.9800 . ?
C90A C95A 1.54(2) . ?
C90A C91A 1.56(2) . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
C91A C92A 1.52(2) . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
C92A C93A 1.52(2) . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
C93A C94A 1.52(3) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C94A C95A 1.54(2) . ?
C94A H94A 0.9900 . ?
C94A H94B 0.9900 . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C90B C95B 1.55(3) . ?
C90B C91B 1.56(3) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C91B C92B 1.52(3) . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C92B C93B 1.53(3) . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
C93B C94B 1.54(3) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C94B C95B 1.55(3) . ?
C94B H94C 0.9900 . ?
C94B H94D 0.9900 . ?
C95B H95C 0.9900 . ?
C95B H95D 0.9900 . ?
C90C C91C 1.53(3) . ?
C90C C95C 1.53(3) . ?
C90C H90E 0.9900 . ?
C90C H90F 0.9900 . ?
C91C C92C 1.54(3) . ?
C91C H91E 0.9900 . ?
C91C H91F 0.9900 . ?
C92C C93C 1.53(3) . ?
C92C H92E 0.9900 . ?
C92C H92F 0.9900 . ?
C93C C94C 1.50(3) . ?
C93C H93E 0.9900 . ?
C93C H93F 0.9900 . ?
C94C C95C 1.52(3) . ?
C94C H94E 0.9900 . ?
C94C H94F 0.9900 . ?
C95C H95E 0.9900 . ?
C95C H95F 0.9900 . ?

loop_
_geom_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
_geom_angle_publ_flag
N101 Zn1 N261 98.4(4) . 3_454 ?
N101 Zn1 I12 108.0(3) . . ?
N261 Zn1 I12 105.3(3) 3_454 . ?
N101 Zn1 I11 106.6(3) . . ?
N261 Zn1 I11 108.5(3) 3_454 . ?
I12 Zn1 I11 126.55(6) . . ?
N141 Zn2 N111 100.0(4) . . ?
N141 Zn2 I22 108.6(3) . . ?
N111 Zn2 I22 107.3(3) . . ?
N141 Zn2 I21 109.3(3) . . ?
N111 Zn2 I21 106.0(3) . . ?
I22 Zn2 I21 123.15(7) . . ?
N201 Zn3 N151 96.4(4) . . ?
N201 Zn3 I31B 103.9(5) . . ?
N151 Zn3 I31B 114.0(4) . . ?
N201 Zn3 I32A 111.1(4) . . ?
N151 Zn3 I32A 105.9(3) . . ?
N201 Zn3 I31A 106.8(4) . . ?
N151 Zn3 I31A 107.5(3) . . ?
I32A Zn3 I31A 125.24(9) . . ?
N201 Zn3 I32B 107.6(7) . . ?
N151 Zn3 I32B 100.0(6) . . ?
I31B Zn3 I32B 130.0(7) . . ?
N161 Zn4 N121 102.6(4) . 3_545 ?
N161 Zn4 I42B 109.0(8) . . ?
N121 Zn4 I42B 106.6(6) 3_545 . ?
N161 Zn4 I41A 109.8(3) . . ?
N121 Zn4 I41A 109.8(3) 3_545 . ?
N161 Zn4 I42A 104.1(3) . . ?
N121 Zn4 I42A 104.7(3) 3_545 . ?
I41A Zn4 I42A 123.68(12) . . ?
N161 Zn4 I41B 109.5(5) . . ?
N121 Zn4 I41B 104.4(6) 3_545 . ?
I42B Zn4 I41B 122.7(7) . . ?
N241 Zn5 N211 105.2(4) . . ?
N241 Zn5 I51B 108.2(4) . . ?
N211 Zn5 I51B 109.3(5) . . ?
N241 Zn5 I52B 105.7(4) . . ?
N211 Zn5 I52B 105.1(3) . . ?
I51B Zn5 I52B 122.1(4) . . ?
N241 Zn5 I52A 102.7(4) . . ?
N211 Zn5 I52A 106.3(3) . . ?
N241 Zn5 I51A 110.9(3) . . ?
N211 Zn5 I51A 105.2(3) . . ?
I52A Zn5 I51A 124.99(18) . . ?
N221 Zn6 N251 102.6(4) 3_445 . ?
N221 Zn6 I61 107.4(3) 3_445 . ?
N251 Zn6 I61 107.7(3) . . ?
N221 Zn6 I62 107.4(3) 3_445 . ?
N251 Zn6 I62 104.8(3) . . ?
I61 Zn6 I62 124.85(7) . . ?
C102 N101 C106 117.8(10) . . ?
C102 N101 Zn1 124.6(7) . . ?
C106 N101 Zn1 117.6(8) . . ?
N101 C102 C103 122.7(10) . . ?
N101 C102 H102 118.7 . . ?
C103 C102 H102 118.7 . . ?
C102 C103 C104 119.8(10) . . ?
C102 C103 H103 120.1 . . ?
C104 C103 H103 120.1 . . ?
C103 C104 C105 117.9(10) . . ?
C103 C104 C131 122.3(10) . . ?
C105 C104 C131 119.8(10) . . ?
C106 C105 C104 117.9(12) . . ?
C106 C105 H105 121.0 . . ?
C104 C105 H105 121.0 . . ?
N101 C106 C105 123.4(12) . . ?
N101 C106 H106 118.3 . . ?
C105 C106 H106 118.3 . . ?
C112 N111 C116 118.7(9) . . ?
C112 N111 Zn2 119.0(7) . . ?
C116 N111 Zn2 121.7(7) . . ?
N111 C112 C113 123.2(10) . . ?
N111 C112 H112 118.4 . . ?
C113 C112 H112 118.4 . . ?
C112 C113 C114 118.6(10) . . ?
C112 C113 H113 120.7 . . ?
C114 C113 H113 120.7 . . ?
C113 C114 C115 118.1(9) . . ?
C113 C114 C133 121.7(10) . . ?
C115 C114 C133 120.3(9) . . ?
C116 C115 C114 119.1(9) . . ?
C116 C115 H115 120.4 . . ?
C114 C115 H115 120.4 . . ?
N111 C116 C115 122.2(10) . . ?
N111 C116 H116 118.9 . . ?
C115 C116 H116 118.9 . . ?
C122 N121 C126 118.2(10) . . ?
C122 N121 Zn4 124.7(8) . 3_455 ?
C126 N121 Zn4 117.0(9) . 3_455 ?
N121 C122 C123 122.2(10) . . ?
N121 C122 H122 118.9 . . ?
C123 C122 H122 118.9 . . ?
C124 C123 C122 118.9(11) . . ?
C124 C123 H123 120.5 . . ?
C122 C123 H123 120.5 . . ?
C123 C124 C125 119.1(10) . . ?
C123 C124 C135 122.3(11) . . ?
C125 C124 C135 118.3(10) . . ?
C126 C125 C124 118.6(12) . . ?
C126 C125 H125 120.7 . . ?
C124 C125 H125 120.7 . . ?
N121 C126 C125 122.8(13) . . ?
N121 C126 H126 118.6 . . ?
C125 C126 H126 118.6 . . ?
N132 C131 N136 124.8(9) . . ?
N132 C131 C104 118.8(9) . . ?
N136 C131 C104 116.4(9) . . ?
C131 N132 C133 114.9(9) . . ?
N134 C133 N132 124.4(10) . . ?
N134 C133 C114 119.7(9) . . ?
N132 C133 C114 115.9(9) . . ?
C135 N134 C133 115.8(9) . . ?
N134 C135 N136 125.2(9) . . ?
N134 C135 C124 119.3(9) . . ?
N136 C135 C124 115.5(9) . . ?
C135 N136 C131 114.7(9) . . ?
C142 N141 C146 118.0(12) . . ?
C142 N141 Zn2 123.3(9) . . ?
C146 N141 Zn2 118.6(8) . . ?
N141 C142 C143 121.6(12) . . ?
N141 C142 H142 119.2 . . ?
C143 C142 H142 119.2 . . ?
C144 C143 C142 119.9(11) . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
C143 C144 C145 120.2(12) . . ?
C143 C144 C171 121.8(10) . . ?
C145 C144 C171 117.9(12) . . ?
C146 C145 C144 115.2(13) . . ?
C146 C145 H145 122.4 . . ?
C144 C145 H145 122.4 . . ?
N141 C146 C145 124.8(13) . . ?
N141 C146 H146 117.6 . . ?
C145 C146 H146 117.6 . . ?
C156 N151 C152 117.5(11) . . ?
C156 N151 Zn3 118.9(8) . . ?
C152 N151 Zn3 123.4(9) . . ?
N151 C152 C153 122.9(12) . . ?
N151 C152 H152 118.5 . . ?
C153 C152 H152 118.5 . . ?
C154 C153 C152 118.8(11) . . ?
C154 C153 H153 120.6 . . ?
C152 C153 H153 120.6 . . ?
C153 C154 C155 119.6(11) . . ?
C153 C154 C173 120.0(10) . . ?
C155 C154 C173 120.4(11) . . ?
C156 C155 C154 116.5(13) . . ?
C156 C155 H155 121.8 . . ?
C154 C155 H155 121.8 . . ?
N151 C156 C155 124.6(13) . . ?
N151 C156 H156 117.7 . . ?
C155 C156 H156 117.7 . . ?
C162 N161 C166 118.4(12) . . ?
C162 N161 Zn4 122.1(9) . . ?
C166 N161 Zn4 119.3(9) . . ?
N161 C162 C163 121.5(13) . . ?
N161 C162 H162 119.3 . . ?
C163 C162 H162 119.3 . . ?
C164 C163 C162 120.1(12) . . ?
C164 C163 H163 119.9 . . ?
C162 C163 H163 119.9 . . ?
C163 C164 C165 118.0(12) . . ?
C163 C164 C175 122.2(11) . . ?
C165 C164 C175 119.8(11) . . ?
C166 C165 C164 118.0(14) . . ?
C166 C165 H165 121.0 . . ?
C164 C165 H165 121.0 . . ?
N161 C166 C165 123.9(14) . . ?
N161 C166 H166 118.1 . . ?
C165 C166 H166 118.1 . . ?
N172 C171 N176 125.5(11) . . ?
N172 C171 C144 116.8(11) . . ?
N176 C171 C144 117.7(10) . . ?
C171 N172 C173 114.6(10) . . ?
N174 C173 N172 125.6(10) . . ?
N174 C173 C154 117.3(10) . . ?
N172 C173 C154 117.0(10) . . ?
C173 N174 C175 115.7(10) . . ?
N174 C175 N176 123.4(12) . . ?
N174 C175 C164 120.0(11) . . ?
N176 C175 C164 116.5(10) . . ?
C171 N176 C175 114.9(10) . . ?
C206 N201 C202 120.3(11) . . ?
C206 N201 Zn3 124.1(9) . . ?
C202 N201 Zn3 115.5(9) . . ?
N201 C202 C203 118.3(17) . . ?
N201 C202 H202 120.8 . . ?
C203 C202 H202 120.8 . . ?
C204 C203 C202 121.8(15) . . ?
C204 C203 H203 119.1 . . ?
C202 C203 H203 119.1 . . ?
C203 C204 C205 118.2(11) . . ?
C203 C204 C231 120.6(12) . . ?
C205 C204 C231 121.1(11) . . ?
C204 C205 C206 118.7(13) . . ?
C204 C205 H205 120.7 . . ?
C206 C205 H205 120.7 . . ?
N201 C206 C205 121.6(13) . . ?
N201 C206 H206 119.2 . . ?
C205 C206 H206 119.2 . . ?
C212 N211 C216 116.9(10) . . ?
C212 N211 Zn5 120.8(8) . . ?
C216 N211 Zn5 122.3(7) . . ?
N211 C212 C213 123.4(12) . . ?
N211 C212 H212 118.3 . . ?
C213 C212 H212 118.3 . . ?
C212 C213 C214 119.5(11) . . ?
C212 C213 H213 120.3 . . ?
C214 C213 H213 120.3 . . ?
C213 C214 C215 118.5(10) . . ?
C213 C214 C233 120.1(10) . . ?
C215 C214 C233 121.4(10) . . ?
C216 C215 C214 118.4(11) . . ?
C216 C215 H215 120.8 . . ?
C214 C215 H215 120.8 . . ?
N211 C216 C215 123.3(10) . . ?
N211 C216 H216 118.3 . . ?
C215 C216 H216 118.3 . . ?
C226 N221 C222 117.6(10) . . ?
C226 N221 Zn6 120.7(8) . 3 ?
C222 N221 Zn6 121.6(7) . 3 ?
C223 C222 N221 122.2(10) . . ?
C223 C222 H222 118.9 . . ?
N221 C222 H222 118.9 . . ?
C222 C223 C224 120.3(10) . . ?
C222 C223 H223 119.8 . . ?
C224 C223 H223 119.8 . . ?
C225 C224 C223 117.7(10) . . ?
C225 C224 C235 122.4(10) . . ?
C223 C224 C235 119.9(9) . . ?
C224 C225 C226 119.1(11) . . ?
C224 C225 H225 120.5 . . ?
C226 C225 H225 120.5 . . ?
N221 C226 C225 123.0(10) . . ?
N221 C226 H226 118.5 . . ?
C225 C226 H226 118.5 . . ?
N232 C231 N236 125.3(9) . . ?
N232 C231 C204 117.2(10) . . ?
N236 C231 C204 117.6(10) . . ?
C231 N232 C233 115.7(9) . . ?
N234 C233 N232 124.2(10) . . ?
N234 C233 C214 119.3(9) . . ?
N232 C233 C214 116.5(10) . . ?
C233 N234 C235 115.4(9) . . ?
N236 C235 N234 123.4(10) . . ?
N236 C235 C224 118.3(9) . . ?
N234 C235 C224 118.2(9) . . ?
C231 N236 C235 115.6(9) . . ?
C242 N241 C246 117.3(11) . . ?
C242 N241 Zn5 125.6(8) . . ?
C246 N241 Zn5 117.0(8) . . ?
N241 C242 C243 124.8(11) . . ?
N241 C242 H242 117.6 . . ?
C243 C242 H242 117.6 . . ?
C242 C243 C244 118.2(10) . . ?
C242 C243 H243 120.9 . . ?
C244 C243 H243 120.9 . . ?
C243 C244 C245 117.5(11) . . ?
C243 C244 C271 121.6(10) . . ?
C245 C244 C271 120.9(11) . . ?
C246 C245 C244 119.4(12) . . ?
C246 C245 H245 120.3 . . ?
C244 C245 H245 120.3 . . ?
N241 C246 C245 122.7(11) . . ?
N241 C246 H246 118.7 . . ?
C245 C246 H246 118.7 . . ?
C252 N251 C256 119.1(10) . . ?
C252 N251 Zn6 121.7(9) . . ?
C256 N251 Zn6 119.2(9) . . ?
N251 C252 C253 121.7(11) . . ?
N251 C252 H252 119.1 . . ?
C253 C252 H252 119.1 . . ?
C254 C253 C252 119.8(11) . . ?
C254 C253 H253 120.1 . . ?
C252 C253 H253 120.1 . . ?
C255 C254 C253 117.5(11) . . ?
C255 C254 C273 121.3(11) . . ?
C253 C254 C273 120.9(10) . . ?
C254 C255 C256 121.8(13) . . ?
C254 C255 H255 119.1 . . ?
C256 C255 H255 119.1 . . ?
N251 C256 C255 119.9(13) . . ?
N251 C256 H256 120.1 . . ?
C255 C256 H256 120.1 . . ?
C262 N261 C266 119.5(11) . . ?
C262 N261 Zn1 117.9(8) . 3_546 ?
C266 N261 Zn1 122.6(9) . 3_546 ?
N261 C262 C263 122.2(12) . . ?
N261 C262 H262 118.9 . . ?
C263 C262 H262 118.9 . . ?
C264 C263 C262 119.0(12) . . ?
C264 C263 H263 120.5 . . ?
C262 C263 H263 120.5 . . ?
C263 C264 C265 118.2(11) . . ?
C263 C264 C275 120.3(11) . . ?
C265 C264 C275 121.5(10) . . ?
C264 C265 C266 119.2(12) . . ?
C264 C265 H265 120.4 . . ?
C266 C265 H265 120.4 . . ?
N261 C266 C265 122.0(12) . . ?
N261 C266 H266 119.0 . . ?
C265 C266 H266 119.0 . . ?
N272 C271 N276 125.3(11) . . ?
N272 C271 C244 116.5(10) . . ?
N276 C271 C244 118.1(10) . . ?
C273 N272 C271 114.7(9) . . ?
N272 C273 N274 126.1(10) . . ?
N272 C273 C254 116.6(10) . . ?
N274 C273 C254 117.3(10) . . ?
C273 N274 C275 113.6(9) . . ?
N276 C275 N274 125.8(9) . . ?
N276 C275 C264 118.3(10) . . ?
N274 C275 C264 115.9(10) . . ?
C271 N276 C275 114.1(9) . . ?
C311 C301 C306 108.5(12) . . ?
C311 C301 C302 111.3(13) . . ?
C306 C301 C302 110.9(12) . . ?
C311 C301 H301 108.7 . . ?
C306 C301 H301 108.7 . . ?
C302 C301 H301 108.7 . . ?
O315 C302 C303 112.9(15) . . ?
O315 C302 C301 104.6(14) . . ?
C303 C302 C301 112.5(12) . . ?
O315 C302 H302 108.9 . . ?
C303 C302 H302 108.9 . . ?
C301 C302 H302 108.9 . . ?
C302 C303 C304 111.7(14) . . ?
C302 C303 H30A 109.3 . . ?
C304 C303 H30A 109.3 . . ?
C302 C303 H30B 109.3 . . ?
C304 C303 H30B 109.3 . . ?
H30A C303 H30B 107.9 . . ?
C305 C304 C303 111.9(12) . . ?
C305 C304 H30C 109.2 . . ?
C303 C304 H30C 109.2 . . ?
C305 C304 H30D 109.2 . . ?
C303 C304 H30D 109.2 . . ?
H30C C304 H30D 107.9 . . ?
C306 C305 C310 118.3(13) . . ?
C306 C305 C304 125.0(13) . . ?
C310 C305 C304 116.6(12) . . ?
C307 C306 C305 122.4(14) . . ?
C307 C306 C301 117.3(14) . . ?
C305 C306 C301 120.2(13) . . ?
C306 C307 C308 120.6(16) . . ?
C306 C307 H307 119.7 . . ?
C308 C307 H307 119.7 . . ?
C309 C308 C307 119.3(16) . . ?
C309 C308 H308 120.3 . . ?
C307 C308 H308 120.3 . . ?
C308 C309 C310 120.0(15) . . ?
C308 C309 H309 120.0 . . ?
C310 C309 H309 120.0 . . ?
O316 C310 C309 126.1(14) . . ?
O316 C310 C305 114.5(13) . . ?
C309 C310 C305 119.4(14) . . ?
O312 C311 O313 122.2(14) . . ?
O312 C311 C301 126.4(13) . . ?
O313 C311 C301 111.4(12) . . ?
C311 O313 C314 114.3(13) . . ?
O313 C314 H31A 109.5 . . ?
O313 C314 H31B 109.5 . . ?
H31A C314 H31B 109.5 . . ?
O313 C314 H31C 109.5 . . ?
H31A C314 H31C 109.5 . . ?
H31B C314 H31C 109.5 . . ?
C302 O315 H315 109.5 . . ?
C310 O316 C317 117.9(14) . . ?
O316 C317 H31D 109.5 . . ?
O316 C317 H31E 109.5 . . ?
H31D C317 H31E 109.5 . . ?
O316 C317 H31F 109.5 . . ?
H31D C317 H31F 109.5 . . ?
H31E C317 H31F 109.5 . . ?
C411 C401 C406 111.7(14) . . ?
C411 C401 C402 112.8(16) . . ?
C406 C401 C402 110.4(13) . . ?
C411 C401 H401 107.2 . . ?
C406 C401 H401 107.2 . . ?
C402 C401 H401 107.2 . . ?
O415 C402 C403 108.6(14) . . ?
O415 C402 C401 113.6(14) . . ?
C403 C402 C401 107.1(16) . . ?
O415 C402 H402 109.1 . . ?
C403 C402 H402 109.1 . . ?
C401 C402 H402 109.1 . . ?
C404 C403 C402 109.9(16) . . ?
C404 C403 H40A 109.7 . . ?
C402 C403 H40A 109.7 . . ?
C404 C403 H40B 109.7 . . ?
C402 C403 H40B 109.7 . . ?
H40A C403 H40B 108.2 . . ?
C403 C404 C405 112.8(17) . . ?
C403 C404 H40C 109.0 . . ?
C405 C404 H40C 109.0 . . ?
C403 C404 H40D 109.0 . . ?
C405 C404 H40D 109.0 . . ?
H40C C404 H40D 107.8 . . ?
C410 C405 C406 120.0(18) . . ?
C410 C405 C404 118.7(16) . . ?
C406 C405 C404 121.2(16) . . ?
C405 C406 C407 118.3(16) . . ?
C405 C406 C401 122.5(15) . . ?
C407 C406 C401 119.2(14) . . ?
C408 C407 C406 121.8(17) . . ?
C408 C407 H407 119.1 . . ?
C406 C407 H407 119.1 . . ?
C407 C408 C409 119.3(17) . . ?
C407 C408 H408 120.3 . . ?
C409 C408 H408 120.3 . . ?
C408 C409 C410 118.2(17) . . ?
C408 C409 H409 120.9 . . ?
C410 C409 H409 120.9 . . ?
C405 C410 O416 117(2) . . ?
C405 C410 C409 122.3(17) . . ?
O416 C410 C409 121(2) . . ?
O412 C411 O413 122(2) . . ?
O412 C411 C401 124.2(18) . . ?
O413 C411 C401 114.2(14) . . ?
C411 O413 C414 118.4(16) . . ?
C402 O415 H415 109.5 . . ?
O413 C414 H41A 109.5 . . ?
O413 C414 H41B 109.5 . . ?
H41A C414 H41B 109.5 . . ?
O413 C414 H41C 109.5 . . ?
H41A C414 H41C 109.5 . . ?
H41B C414 H41C 109.5 . . ?
C417 O416 C410 121(2) . . ?
O416 C417 H41D 109.5 . . ?
O416 C417 H41E 109.5 . . ?
H41D C417 H41E 109.5 . . ?
O416 C417 H41F 109.5 . . ?
H41D C417 H41F 109.5 . . ?
H41E C417 H41F 109.5 . . ?
C511 C501 C502 111.9(14) . . ?
C511 C501 C506 111.3(12) . . ?
C502 C501 C506 110.9(14) . . ?
C511 C501 H501 107.5 . . ?
C502 C501 H501 107.5 . . ?
C506 C501 H501 107.5 . . ?
O515 C502 C503 113.2(18) . . ?
O515 C502 C501 104.3(18) . . ?
C503 C502 C501 109.6(16) . . ?
O515 C502 H502 109.8 . . ?
C503 C502 H502 109.8 . . ?
C501 C502 H502 109.8 . . ?
C502 C503 C504 110.5(18) . . ?
C502 C503 H50A 109.5 . . ?
C504 C503 H50A 109.5 . . ?
C502 C503 H50B 109.5 . . ?
C504 C503 H50B 109.5 . . ?
H50A C503 H50B 108.1 . . ?
C505 C504 C503 110.0(17) . . ?
C505 C504 H50C 109.7 . . ?
C503 C504 H50C 109.7 . . ?
C505 C504 H50D 109.7 . . ?
C503 C504 H50D 109.7 . . ?
H50C C504 H50D 108.2 . . ?
C510 C505 C506 118.9(13) . . ?
C510 C505 C504 120.6(15) . . ?
C506 C505 C504 120.5(15) . . ?
C507 C506 C505 119.4(13) . . ?
C507 C506 C501 117.3(14) . . ?
C505 C506 C501 123.2(13) . . ?
C508 C507 C506 120.2(14) . . ?
C508 C507 H507 119.9 . . ?
C506 C507 H507 119.9 . . ?
C507 C508 C509 121.5(15) . . ?
C507 C508 H508 119.2 . . ?
C509 C508 H508 119.2 . . ?
C510 C509 C508 118.8(15) . . ?
C510 C509 H509 120.6 . . ?
C508 C509 H509 120.6 . . ?
C509 C510 O516 125.9(15) . . ?
C509 C510 C505 121.1(15) . . ?
O516 C510 C505 113.0(14) . . ?
O512 C511 O513 122.1(15) . . ?
O512 C511 C501 125.2(14) . . ?
O513 C511 C501 112.7(13) . . ?
C511 O513 C514 115.4(15) . . ?
O513 C514 H51A 109.5 . . ?
O513 C514 H51B 109.5 . . ?
H51A C514 H51B 109.5 . . ?
O513 C514 H51C 109.5 . . ?
H51A C514 H51C 109.5 . . ?
H51B C514 H51C 109.5 . . ?
C502 O515 H515 109.5 . . ?
C510 O516 C517 116.2(17) . . ?
O516 C517 H51D 109.5 . . ?
O516 C517 H51E 109.5 . . ?
H51D C517 H51E 109.5 . . ?
O516 C517 H51F 109.5 . . ?
H51D C517 H51F 109.5 . . ?
H51E C517 H51F 109.5 . . ?
C706 C701 C711 107(3) . . ?
C706 C701 C702 117(3) . . ?
C711 C701 C702 107(3) . . ?
C706 C701 H701 108.2 . . ?
C711 C701 H701 108.2 . . ?
C702 C701 H701 108.2 . . ?
O715 C702 C703 116(4) . . ?
O715 C702 C701 111(4) . . ?
C703 C702 C701 105(3) . . ?
O715 C702 H702 108.0 . . ?
C703 C702 H702 108.0 . . ?
C701 C702 H702 108.0 . . ?
C704 C703 C702 112(3) . . ?
C704 C703 H70A 109.3 . . ?
C702 C703 H70A 109.3 . . ?
C704 C703 H70B 109.3 . . ?
C702 C703 H70B 109.3 . . ?
H70A C703 H70B 107.9 . . ?
C703 C704 C705 110(3) . . ?
C703 C704 H70C 109.7 . . ?
C705 C704 H70C 109.7 . . ?
C703 C704 H70D 109.7 . . ?
C705 C704 H70D 109.7 . . ?
H70C C704 H70D 108.2 . . ?
C706 C705 C710 120.0 . . ?
C706 C705 C704 123(2) . . ?
C710 C705 C704 116(2) . . ?
C705 C706 C707 120.0 . . ?
C705 C706 C701 120(2) . . ?
C707 C706 C701 120(2) . . ?
C706 C707 C708 120.0 . . ?
C706 C707 H707 120.0 . . ?
C708 C707 H707 120.0 . . ?
C707 C708 C709 120.0 . . ?
C707 C708 H708 120.0 . . ?
C709 C708 H708 120.0 . . ?
C710 C709 C708 120.0 . . ?
C710 C709 H709 120.0 . . ?
C708 C709 H709 120.0 . . ?
C709 C710 C705 120.0 . . ?
C709 C710 O716 124(2) . . ?
C705 C710 O716 115(2) . . ?
O712 C711 O713 123(5) . . ?
O712 C711 C701 137(7) . . ?
O713 C711 C701 100(4) . . ?
C711 O713 C714 119(3) . . ?
O713 C714 H71A 109.5 . . ?
O713 C714 H71B 109.5 . . ?
H71A C714 H71B 109.5 . . ?
O713 C714 H71C 109.5 . . ?
H71A C714 H71C 109.5 . . ?
H71B C714 H71C 109.5 . . ?
C702 O715 H715 109.5 . . ?
C710 O716 C717 137(6) . . ?
O716 C717 H71D 109.5 . . ?
O716 C717 H71E 109.5 . . ?
H71D C717 H71E 109.5 . . ?
O716 C717 H71F 109.5 . . ?
H71D C717 H71F 109.5 . . ?
H71E C717 H71F 109.5 . . ?
C606 C601 C611 109(3) . . ?
C606 C601 C602 117(3) . . ?
C611 C601 C602 107(3) . . ?
C606 C601 H601 108.2 . . ?
C611 C601 H601 108.2 . . ?
C602 C601 H601 108.2 . . ?
O615 C602 C603 120(4) . . ?
O615 C602 C601 110(4) . . ?
C603 C602 C601 105(3) . . ?
O615 C602 H602 106.9 . . ?
C603 C602 H602 106.9 . . ?
C601 C602 H602 106.9 . . ?
C604 C603 C602 120(4) . . ?
C604 C603 H60A 107.3 . . ?
C602 C603 H60A 107.3 . . ?
C604 C603 H60B 107.3 . . ?
C602 C603 H60B 107.3 . . ?
H60A C603 H60B 106.9 . . ?
C603 C604 C605 112(3) . . ?
C603 C604 H60C 109.2 . . ?
C605 C604 H60C 109.2 . . ?
C603 C604 H60D 109.2 . . ?
C605 C604 H60D 109.2 . . ?
H60C C604 H60D 107.9 . . ?
C606 C605 C610 120.0 . . ?
C606 C605 C604 123(2) . . ?
C610 C605 C604 116(2) . . ?
C605 C606 C607 120.0 . . ?
C605 C606 C601 119(2) . . ?
C607 C606 C601 121(2) . . ?
C606 C607 C608 120.0 . . ?
C606 C607 H607 120.0 . . ?
C608 C607 H607 120.0 . . ?
C609 C608 C607 120.0 . . ?
C609 C608 H608 120.0 . . ?
C607 C608 H608 120.0 . . ?
C610 C609 C608 120.0 . . ?
C610 C609 H609 120.0 . . ?
C608 C609 H609 120.0 . . ?
C609 C610 C605 120.0 . . ?
C609 C610 O616 126(2) . . ?
C605 C610 O616 114(2) . . ?
O612 C611 O613 121(5) . . ?
O612 C611 C601 136(6) . . ?
O613 C611 C601 104(4) . . ?
C611 O613 C614 117(4) . . ?
O613 C614 H61A 109.5 . . ?
O613 C614 H61B 109.5 . . ?
H61A C614 H61B 109.5 . . ?
O613 C614 H61C 109.5 . . ?
H61A C614 H61C 109.5 . . ?
H61B C614 H61C 109.5 . . ?
C602 O615 H615 109.5 . . ?
C617 O616 C610 130(5) . . ?
O616 C617 H61D 109.5 . . ?
O616 C617 H61E 109.5 . . ?
H61D C617 H61E 109.5 . . ?
O616 C617 H61F 109.5 . . ?
H61D C617 H61F 109.5 . . ?
H61E C617 H61F 109.5 . . ?
C802 C801 C806 106(3) . . ?
C802 C801 C811 120(7) . . ?
C806 C801 C811 128(6) . . ?
C802 C801 O815 48(3) . . ?
C806 C801 O815 106(5) . . ?
C811 C801 O815 122(7) . . ?
O815 C802 C803 131(9) . . ?
O815 C802 C801 77(6) . . ?
C803 C802 C801 114(3) . . ?
O815 C802 H802 110.2 . . ?
C803 C802 H802 110.2 . . ?
C801 C802 H802 110.2 . . ?
C802 C803 C804 110(4) . . ?
C802 C803 H80A 109.6 . . ?
C804 C803 H80A 109.6 . . ?
C802 C803 H80B 109.6 . . ?
C804 C803 H80B 109.6 . . ?
H80A C803 H80B 108.1 . . ?
C805 C804 C803 104(3) . . ?
C805 C804 H80C 110.9 . . ?
C803 C804 H80C 110.9 . . ?
C805 C804 H80D 110.9 . . ?
C803 C804 H80D 110.9 . . ?
H80C C804 H80D 108.9 . . ?
C806 C805 C810 119(3) . . ?
C806 C805 C804 118(3) . . ?
C810 C805 C804 123(4) . . ?
C807 C806 C805 126(3) . . ?
C807 C806 C801 120(4) . . ?
C805 C806 C801 113(3) . . ?
C806 C807 C808 116(4) . . ?
C806 C807 H807 121.9 . . ?
C808 C807 H807 121.9 . . ?
C809 C808 C807 118(4) . . ?
C809 C808 H808 120.9 . . ?
C807 C808 H808 120.9 . . ?
C808 C809 C810 121(4) . . ?
C808 C809 H809 119.3 . . ?
C810 C809 H809 119.3 . . ?
C809 C810 C805 115(3) . . ?
C809 C810 O816 113(8) . . ?
C805 C810 O816 118(7) . . ?
O812 C811 O813 78(9) . . ?
O812 C811 C801 162(10) . . ?
O813 C811 C801 120(8) . . ?
C811 O812 O813 54(5) . . ?
C811 O813 C814 146(10) . . ?
C811 O813 O812 48(4) . . ?
C814 O813 O812 110(10) . . ?
O813 C814 H81A 109.5 . . ?
O813 C814 H81B 109.5 . . ?
H81A C814 H81B 109.5 . . ?
O813 C814 H81C 109.5 . . ?
H81A C814 H81C 109.5 . . ?
H81B C814 H81C 109.5 . . ?
C802 O815 C801 55(4) . . ?
C810 O816 C817 161(9) . . ?
O816 C817 H81D 109.5 . . ?
O816 C817 H81E 109.5 . . ?
H81D C817 H81E 109.5 . . ?
O816 C817 H81F 109.5 . . ?
H81D C817 H81F 109.5 . . ?
H81E C817 H81F 109.5 . . ?
C95A C90A C91A 105(2) . . ?
C95A C90A H90A 110.7 . . ?
C91A C90A H90A 110.7 . . ?
C95A C90A H90B 110.7 . . ?
C91A C90A H90B 110.7 . . ?
H90A C90A H90B 108.8 . . ?
C92A C91A C90A 110(2) . . ?
C92A C91A H91A 109.6 . . ?
C90A C91A H91A 109.6 . . ?
C92A C91A H91B 109.6 . . ?
C90A C91A H91B 109.6 . . ?
H91A C91A H91B 108.1 . . ?
C91A C92A C93A 114(3) . . ?
C91A C92A H92A 108.7 . . ?
C93A C92A H92A 108.7 . . ?
C91A C92A H92B 108.7 . . ?
C93A C92A H92B 108.7 . . ?
H92A C92A H92B 107.6 . . ?
C94A C93A C92A 115(3) . . ?
C94A C93A H93A 108.5 . . ?
C92A C93A H93A 108.5 . . ?
C94A C93A H93B 108.5 . . ?
C92A C93A H93B 108.5 . . ?
H93A C93A H93B 107.5 . . ?
C93A C94A C95A 115(2) . . ?
C93A C94A H94A 108.6 . . ?
C95A C94A H94A 108.6 . . ?
C93A C94A H94B 108.6 . . ?
C95A C94A H94B 108.6 . . ?
H94A C94A H94B 107.6 . . ?
C94A C95A C90A 110(3) . . ?
C94A C95A H95A 109.7 . . ?
C90A C95A H95A 109.7 . . ?
C94A C95A H95B 109.7 . . ?
C90A C95A H95B 109.7 . . ?
H95A C95A H95B 108.2 . . ?
C95B C90B C91B 108(3) . . ?
C95B C90B H90C 110.1 . . ?
C91B C90B H90C 110.1 . . ?
C95B C90B H90D 110.1 . . ?
C91B C90B H90D 110.1 . . ?
H90C C90B H90D 108.4 . . ?
C92B C91B C90B 105(3) . . ?
C92B C91B H91C 110.8 . . ?
C90B C91B H91C 110.8 . . ?
C92B C91B H91D 110.8 . . ?
C90B C91B H91D 110.8 . . ?
H91C C91B H91D 108.8 . . ?
C91B C92B C93B 107(3) . . ?
C91B C92B H92C 110.3 . . ?
C93B C92B H92C 110.3 . . ?
C91B C92B H92D 110.3 . . ?
C93B C92B H92D 110.3 . . ?
H92C C92B H92D 108.6 . . ?
C92B C93B C94B 115(4) . . ?
C92B C93B H93C 108.4 . . ?
C94B C93B H93C 108.4 . . ?
C92B C93B H93D 108.4 . . ?
C94B C93B H93D 108.4 . . ?
H93C C93B H93D 107.5 . . ?
C93B C94B C95B 103(3) . . ?
C93B C94B H94C 111.1 . . ?
C95B C94B H94C 111.1 . . ?
C93B C94B H94D 111.1 . . ?
C95B C94B H94D 111.1 . . ?
H94C C94B H94D 109.0 . . ?
C90B C95B C94B 103(3) . . ?
C90B C95B H95C 111.2 . . ?
C94B C95B H95C 111.2 . . ?
C90B C95B H95D 111.2 . . ?
C94B C95B H95D 111.2 . . ?
H95C C95B H95D 109.1 . . ?
C91C C90C C95C 109(4) . . ?
C91C C90C H90E 109.8 . . ?
C95C C90C H90E 109.8 . . ?
C91C C90C H90F 109.8 . . ?
C95C C90C H90F 109.8 . . ?
H90E C90C H90F 108.3 . . ?
C90C C91C C92C 113(4) . . ?
C90C C91C H91E 109.0 . . ?
C92C C91C H91E 109.0 . . ?
C90C C91C H91F 109.0 . . ?
C92C C91C H91F 109.0 . . ?
H91E C91C H91F 107.8 . . ?
C93C C92C C91C 114(3) . . ?
C93C C92C H92E 108.7 . . ?
C91C C92C H92E 108.7 . . ?
C93C C92C H92F 108.7 . . ?
C91C C92C H92F 108.7 . . ?
H92E C92C H92F 107.6 . . ?
C94C C93C C92C 114(3) . . ?
C94C C93C H93E 108.7 . . ?
C92C C93C H93E 108.7 . . ?
C94C C93C H93F 108.7 . . ?
C92C C93C H93F 108.7 . . ?
H93E C93C H93F 107.6 . . ?
C93C C94C C95C 121(4) . . ?
C93C C94C H94E 107.2 . . ?
C95C C94C H94E 107.2 . . ?
C93C C94C H94F 107.2 . . ?
C95C C94C H94F 107.2 . . ?
H94E C94C H94F 106.8 . . ?
C94C C95C C90C 113(3) . . ?
C94C C95C H95E 108.9 . . ?
C90C C95C H95E 108.9 . . ?
C94C C95C H95F 108.9 . . ?
C90C C95C H95F 108.9 . . ?
H95E C95C H95F 107.8 . . ?

loop_
_geom_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C106 N101 C102 C103 0(2) . . . . ?
Zn1 N101 C102 C103 178.4(9) . . . . ?
N101 C102 C103 C104 -1.6(19) . . . . ?
C102 C103 C104 C105 6(2) . . . . ?
C102 C103 C104 C131 -176.5(11) . . . . ?
C103 C104 C105 C106 -8(3) . . . . ?
C131 C104 C105 C106 174.2(17) . . . . ?
C102 N101 C106 C105 -2(3) . . . . ?
Zn1 N101 C106 C105 179.0(18) . . . . ?
C104 C105 C106 N101 6(3) . . . . ?
C116 N111 C112 C113 1.0(19) . . . . ?
Zn2 N111 C112 C113 -171.2(10) . . . . ?
N111 C112 C113 C114 1(2) . . . . ?
C112 C113 C114 C115 -2.8(18) . . . . ?
C112 C113 C114 C133 176.5(11) . . . . ?
C113 C114 C115 C116 3.3(18) . . . . ?
C133 C114 C115 C116 -175.9(11) . . . . ?
C112 N111 C116 C115 0(2) . . . . ?
Zn2 N111 C116 C115 171.6(10) . . . . ?
C114 C115 C116 N111 -2(2) . . . . ?
C126 N121 C122 C123 3.0(19) . . . . ?
Zn4 N121 C122 C123 -172.6(8) 3_455 . . . ?
N121 C122 C123 C124 -1.9(17) . . . . ?
C122 C123 C124 C125 2.2(18) . . . . ?
C122 C123 C124 C135 176.4(10) . . . . ?
C123 C124 C125 C126 -4(2) . . . . ?
C135 C124 C125 C126 -178.2(15) . . . . ?
C122 N121 C126 C125 -5(3) . . . . ?
Zn4 N121 C126 C125 171.3(15) 3_455 . . . ?
C124 C125 C126 N121 5(3) . . . . ?
C103 C104 C131 N132 -3.7(18) . . . . ?
C105 C104 C131 N132 173.9(14) . . . . ?
C103 C104 C131 N136 176.3(11) . . . . ?
C105 C104 C131 N136 -6.0(19) . . . . ?
N136 C131 N132 C133 2.8(17) . . . . ?
C104 C131 N132 C133 -177.2(10) . . . . ?
C131 N132 C133 N134 -3.6(16) . . . . ?
C131 N132 C133 C114 175.6(10) . . . . ?
C113 C114 C133 N134 4.2(17) . . . . ?
C115 C114 C133 N134 -176.6(11) . . . . ?
C113 C114 C133 N132 -175.1(11) . . . . ?
C115 C114 C133 N132 4.2(16) . . . . ?
N132 C133 N134 C135 0.8(17) . . . . ?
C114 C133 N134 C135 -178.4(10) . . . . ?
C133 N134 C135 N136 3.4(16) . . . . ?
C133 N134 C135 C124 -176.1(10) . . . . ?
C123 C124 C135 N134 17.3(17) . . . . ?
C125 C124 C135 N134 -168.4(12) . . . . ?
C123 C124 C135 N136 -162.3(11) . . . . ?
C125 C124 C135 N136 12.0(17) . . . . ?
N134 C135 N136 C131 -4.2(16) . . . . ?
C124 C135 N136 C131 175.4(10) . . . . ?
N132 C131 N136 C135 0.8(17) . . . . ?
C104 C131 N136 C135 -179.2(10) . . . . ?
C146 N141 C142 C143 -4(2) . . . . ?
Zn2 N141 C142 C143 178.2(9) . . . . ?
N141 C142 C143 C144 0.0(19) . . . . ?
C142 C143 C144 C145 2.8(19) . . . . ?
C142 C143 C144 C171 -179.4(11) . . . . ?
C143 C144 C145 C146 -1(2) . . . . ?
C171 C144 C145 C146 -179.3(14) . . . . ?
C142 N141 C146 C145 5(3) . . . . ?
Zn2 N141 C146 C145 -176.6(15) . . . . ?
C144 C145 C146 N141 -3(3) . . . . ?
C156 N151 C152 C153 -0.4(18) . . . . ?
Zn3 N151 C152 C153 -174.8(9) . . . . ?
N151 C152 C153 C154 -1.4(18) . . . . ?
C152 C153 C154 C155 2.9(17) . . . . ?
C152 C153 C154 C173 -178.8(10) . . . . ?
C153 C154 C155 C156 -3(2) . . . . ?
C173 C154 C155 C156 179.1(12) . . . . ?
C152 N151 C156 C155 1(2) . . . . ?
Zn3 N151 C156 C155 175.4(13) . . . . ?
C154 C155 C156 N151 1(2) . . . . ?
C166 N161 C162 C163 3(2) . . . . ?
Zn4 N161 C162 C163 177.8(10) . . . . ?
N161 C162 C163 C164 0(2) . . . . ?
C162 C163 C164 C165 -2(2) . . . . ?
C162 C163 C164 C175 178.6(12) . . . . ?
C163 C164 C165 C166 1(3) . . . . ?
C175 C164 C165 C166 -179.6(18) . . . . ?
C162 N161 C166 C165 -4(3) . . . . ?
Zn4 N161 C166 C165 -179.0(19) . . . . ?
C164 C165 C166 N161 2(4) . . . . ?
C143 C144 C171 N172 -25.8(15) . . . . ?
C145 C144 C171 N172 152.1(12) . . . . ?
C143 C144 C171 N176 156.4(11) . . . . ?
C145 C144 C171 N176 -25.7(16) . . . . ?
N176 C171 N172 C173 2.7(15) . . . . ?
C144 C171 N172 C173 -174.9(9) . . . . ?
C171 N172 C173 N174 -3.9(15) . . . . ?
C171 N172 C173 C154 173.6(9) . . . . ?
C153 C154 C173 N174 165.1(10) . . . . ?
C155 C154 C173 N174 -16.5(15) . . . . ?
C153 C154 C173 N172 -12.6(14) . . . . ?
C155 C154 C173 N172 165.7(11) . . . . ?
N172 C173 N174 C175 0.5(15) . . . . ?
C154 C173 N174 C175 -177.1(9) . . . . ?
C173 N174 C175 N176 4.7(15) . . . . ?
C173 N174 C175 C164 -178.8(10) . . . . ?
C163 C164 C175 N174 30.4(17) . . . . ?
C165 C164 C175 N174 -149.4(15) . . . . ?
C163 C164 C175 N176 -152.9(12) . . . . ?
C165 C164 C175 N176 27.3(19) . . . . ?
N172 C171 N176 C175 1.8(16) . . . . ?
C144 C171 N176 C175 179.4(9) . . . . ?
N174 C175 N176 C171 -5.7(15) . . . . ?
C164 C175 N176 C171 177.7(10) . . . . ?
C206 N201 C202 C203 -11(3) . . . . ?
Zn3 N201 C202 C203 173.6(17) . . . . ?
N201 C202 C203 C204 13(4) . . . . ?
C202 C203 C204 C205 -8(3) . . . . ?
C202 C203 C204 C231 174(2) . . . . ?
C203 C204 C205 C206 1(2) . . . . ?
C231 C204 C205 C206 179.4(12) . . . . ?
C202 N201 C206 C205 5(2) . . . . ?
Zn3 N201 C206 C205 179.8(10) . . . . ?
C204 C205 C206 N201 0(2) . . . . ?
C216 N211 C212 C213 -0.4(18) . . . . ?
Zn5 N211 C212 C213 -177.1(10) . . . . ?
N211 C212 C213 C214 1(2) . . . . ?
C212 C213 C214 C215 -0.6(18) . . . . ?
C212 C213 C214 C233 176.9(12) . . . . ?
C213 C214 C215 C216 -0.2(17) . . . . ?
C233 C214 C215 C216 -177.7(10) . . . . ?
C212 N211 C216 C215 -0.5(17) . . . . ?
Zn5 N211 C216 C215 176.2(9) . . . . ?
C214 C215 C216 N211 0.8(18) . . . . ?
C226 N221 C222 C223 1.6(19) . . . . ?
Zn6 N221 C222 C223 -176.0(9) 3 . . . ?
N221 C222 C223 C224 -1.4(19) . . . . ?
C222 C223 C224 C225 -0.4(18) . . . . ?
C222 C223 C224 C235 178.2(11) . . . . ?
C223 C224 C225 C226 1.9(18) . . . . ?
C235 C224 C225 C226 -176.6(11) . . . . ?
C222 N221 C226 C225 0(2) . . . . ?
Zn6 N221 C226 C225 177.6(10) 3 . . . ?
C224 C225 C226 N221 -2(2) . . . . ?
C203 C204 C231 N232 13(2) . . . . ?
C205 C204 C231 N232 -165.1(12) . . . . ?
C203 C204 C231 N236 -168.3(17) . . . . ?
C205 C204 C231 N236 13.8(18) . . . . ?
N236 C231 N232 C233 -2.7(17) . . . . ?
C204 C231 N232 C233 176.1(11) . . . . ?
C231 N232 C233 N234 6.2(17) . . . . ?
C231 N232 C233 C214 -174.4(10) . . . . ?
C213 C214 C233 N234 179.5(10) . . . . ?
C215 C214 C233 N234 -3.0(17) . . . . ?
C213 C214 C233 N232 0.0(16) . . . . ?
C215 C214 C233 N232 177.5(10) . . . . ?
N232 C233 N234 C235 -4.0(16) . . . . ?
C214 C233 N234 C235 176.6(9) . . . . ?
C233 N234 C235 N236 -1.9(15) . . . . ?
C233 N234 C235 C224 176.1(9) . . . . ?
C225 C224 C235 N236 177.9(11) . . . . ?
C223 C224 C235 N236 -0.6(15) . . . . ?
C225 C224 C235 N234 -0.3(16) . . . . ?
C223 C224 C235 N234 -178.7(10) . . . . ?
N232 C231 N236 C235 -2.5(17) . . . . ?
C204 C231 N236 C235 178.7(10) . . . . ?
N234 C235 N236 C231 4.9(15) . . . . ?
C224 C235 N236 C231 -173.1(9) . . . . ?
C246 N241 C242 C243 0.1(18) . . . . ?
Zn5 N241 C242 C243 -175.5(8) . . . . ?
N241 C242 C243 C244 -2.0(17) . . . . ?
C242 C243 C244 C245 0.9(15) . . . . ?
C242 C243 C244 C271 -178.2(10) . . . . ?
C243 C244 C245 C246 1.8(18) . . . . ?
C271 C244 C245 C246 -179.1(12) . . . . ?
C242 N241 C246 C245 3(2) . . . . ?
Zn5 N241 C246 C245 178.9(11) . . . . ?
C244 C245 C246 N241 -4(2) . . . . ?
C256 N251 C252 C253 2(2) . . . . ?
Zn6 N251 C252 C253 -178.5(9) . . . . ?
N251 C252 C253 C254 1(2) . . . . ?
C252 C253 C254 C255 -5.0(19) . . . . ?
C252 C253 C254 C273 -178.3(11) . . . . ?
C253 C254 C255 C256 6(2) . . . . ?
C273 C254 C255 C256 179.0(14) . . . . ?
C252 N251 C256 C255 -1(2) . . . . ?
Zn6 N251 C256 C255 179.1(13) . . . . ?
C254 C255 C256 N251 -3(3) . . . . ?
C266 N261 C262 C263 -0.1(19) . . . . ?
Zn1 N261 C262 C263 -177.3(10) 3_546 . . . ?
N261 C262 C263 C264 1(2) . . . . ?
C262 C263 C264 C265 -1.5(18) . . . . ?
C262 C263 C264 C275 -179.5(11) . . . . ?
C263 C264 C265 C266 1.7(17) . . . . ?
C275 C264 C265 C266 179.7(10) . . . . ?
C262 N261 C266 C265 0.3(18) . . . . ?
Zn1 N261 C266 C265 177.4(8) 3_546 . . . ?
C264 C265 C266 N261 -1.1(17) . . . . ?
C243 C244 C271 N272 163.8(9) . . . . ?
C245 C244 C271 N272 -15.2(15) . . . . ?
C243 C244 C271 N276 -15.0(14) . . . . ?
C245 C244 C271 N276 165.9(10) . . . . ?
N276 C271 N272 C273 2.7(15) . . . . ?
C244 C271 N272 C273 -176.0(9) . . . . ?
C271 N272 C273 N274 1.7(15) . . . . ?
C271 N272 C273 C254 -179.0(9) . . . . ?
C255 C254 C273 N272 30.8(16) . . . . ?
C253 C254 C273 N272 -156.1(11) . . . . ?
C255 C254 C273 N274 -149.8(13) . . . . ?
C253 C254 C273 N274 23.3(15) . . . . ?
N272 C273 N274 C275 -5.2(15) . . . . ?
C254 C273 N274 C275 175.4(9) . . . . ?
C273 N274 C275 N276 5.2(14) . . . . ?
C273 N274 C275 C264 -172.8(8) . . . . ?
C263 C264 C275 N276 11.6(15) . . . . ?
C265 C264 C275 N276 -166.4(10) . . . . ?
C263 C264 C275 N274 -170.2(10) . . . . ?
C265 C264 C275 N274 11.8(14) . . . . ?
N272 C271 N276 C275 -2.7(15) . . . . ?
C244 C271 N276 C275 176.0(9) . . . . ?
N274 C275 N276 C271 -1.6(14) . . . . ?
C264 C275 N276 C271 176.4(9) . . . . ?
C311 C301 C302 O315 -48.1(15) . . . . ?
C306 C301 C302 O315 -169.0(11) . . . . ?
C311 C301 C302 C303 74.8(17) . . . . ?
C306 C301 C302 C303 -46.0(17) . . . . ?
O315 C302 C303 C304 179.4(13) . . . . ?
C301 C302 C303 C304 61.3(17) . . . . ?
C302 C303 C304 C305 -45.5(16) . . . . ?
C303 C304 C305 C306 18.8(18) . . . . ?
C303 C304 C305 C310 -164.9(11) . . . . ?
C310 C305 C306 C307 -1.0(19) . . . . ?
C304 C305 C306 C307 175.3(13) . . . . ?
C310 C305 C306 C301 177.8(11) . . . . ?
C304 C305 C306 C301 -6.0(19) . . . . ?
C311 C301 C306 C307 74.9(16) . . . . ?
C302 C301 C306 C307 -162.6(12) . . . . ?
C311 C301 C306 C305 -103.9(15) . . . . ?
C302 C301 C306 C305 18.7(16) . . . . ?
C305 C306 C307 C308 1(2) . . . . ?
C301 C306 C307 C308 -178.0(13) . . . . ?
C306 C307 C308 C309 0(2) . . . . ?
C307 C308 C309 C310 0(2) . . . . ?
C308 C309 C310 O316 -179.7(13) . . . . ?
C308 C309 C310 C305 0(2) . . . . ?
C306 C305 C310 O316 -179.6(11) . . . . ?
C304 C305 C310 O316 3.8(16) . . . . ?
C306 C305 C310 C309 0.4(18) . . . . ?
C304 C305 C310 C309 -176.1(12) . . . . ?
C306 C301 C311 O312 56(2) . . . . ?
C302 C301 C311 O312 -66(2) . . . . ?
C306 C301 C311 O313 -122.6(13) . . . . ?
C302 C301 C311 O313 115.1(14) . . . . ?
O312 C311 O313 C314 2(2) . . . . ?
C301 C311 O313 C314 -178.7(14) . . . . ?
C309 C310 O316 C317 -2.3(19) . . . . ?
C305 C310 O316 C317 177.8(12) . . . . ?
C411 C401 C402 O415 58.7(19) . . . . ?
C406 C401 C402 O415 -67.1(19) . . . . ?
C411 C401 C402 C403 178.6(14) . . . . ?
C406 C401 C402 C403 52.8(17) . . . . ?
O415 C402 C403 C404 55(2) . . . . ?
C401 C402 C403 C404 -68.4(18) . . . . ?
C402 C403 C404 C405 49(2) . . . . ?
C403 C404 C405 C410 166.7(18) . . . . ?
C403 C404 C405 C406 -17(2) . . . . ?
C410 C405 C406 C407 -3(2) . . . . ?
C404 C405 C406 C407 -179.1(15) . . . . ?
C410 C405 C406 C401 -180.0(16) . . . . ?
C404 C405 C406 C401 4(2) . . . . ?
C411 C401 C406 C405 -149.2(15) . . . . ?
C402 C401 C406 C405 -23(2) . . . . ?
C411 C401 C406 C407 33.7(19) . . . . ?
C402 C401 C406 C407 160.0(13) . . . . ?
C405 C406 C407 C408 2(2) . . . . ?
C401 C406 C407 C408 179.6(14) . . . . ?
C406 C407 C408 C409 0(2) . . . . ?
C407 C408 C409 C410 -1(2) . . . . ?
C406 C405 C410 O416 -175.4(19) . . . . ?
C404 C405 C410 O416 1(3) . . . . ?
C406 C405 C410 C409 1(3) . . . . ?
C404 C405 C410 C409 177.6(17) . . . . ?
C408 C409 C410 C405 1(3) . . . . ?
C408 C409 C410 O416 177.5(19) . . . . ?
C406 C401 C411 O412 -118(2) . . . . ?
C402 C401 C411 O412 117(2) . . . . ?
C406 C401 C411 O413 63(2) . . . . ?
C402 C401 C411 O413 -62(2) . . . . ?
O412 C411 O413 C414 2(3) . . . . ?
C401 C411 O413 C414 -178.7(16) . . . . ?
C405 C410 O416 C417 -176(4) . . . . ?
C409 C410 O416 C417 7(5) . . . . ?
C511 C501 C502 O515 -48(2) . . . . ?
C506 C501 C502 O515 -172.6(14) . . . . ?
C511 C501 C502 C503 74(2) . . . . ?
C506 C501 C502 C503 -51(2) . . . . ?
O515 C502 C503 C504 -175.0(19) . . . . ?
C501 C502 C503 C504 69(2) . . . . ?
C502 C503 C504 C505 -51(2) . . . . ?
C503 C504 C505 C510 -161.9(17) . . . . ?
C503 C504 C505 C506 16(2) . . . . ?
C510 C505 C506 C507 -2(2) . . . . ?
C504 C505 C506 C507 179.4(16) . . . . ?
C510 C505 C506 C501 176.6(14) . . . . ?
C504 C505 C506 C501 -2(2) . . . . ?
C511 C501 C506 C507 71.1(17) . . . . ?
C502 C501 C506 C507 -163.7(15) . . . . ?
C511 C501 C506 C505 -107.9(16) . . . . ?
C502 C501 C506 C505 17(2) . . . . ?
C505 C506 C507 C508 0(2) . . . . ?
C501 C506 C507 C508 -178.6(15) . . . . ?
C506 C507 C508 C509 2(3) . . . . ?
C507 C508 C509 C510 -3(3) . . . . ?
C508 C509 C510 O516 -178.9(16) . . . . ?
C508 C509 C510 C505 1(3) . . . . ?
C506 C505 C510 C509 2(2) . . . . ?
C504 C505 C510 C509 -179.8(17) . . . . ?
C506 C505 C510 O516 -178.6(14) . . . . ?
C504 C505 C510 O516 0(2) . . . . ?
C502 C501 C511 O512 -77(2) . . . . ?
C506 C501 C511 O512 48(2) . . . . ?
C502 C501 C511 O513 102.8(17) . . . . ?
C506 C501 C511 O513 -132.5(15) . . . . ?
O512 C511 O513 C514 0(3) . . . . ?
C501 C511 O513 C514 179.7(16) . . . . ?
C509 C510 O516 C517 -4(3) . . . . ?
C505 C510 O516 C517 176.5(16) . . . . ?
C706 C701 C702 O715 -84(5) . . . . ?
C711 C701 C702 O715 37(6) . . . . ?
C706 C701 C702 C703 43(4) . . . . ?
C711 C701 C702 C703 164(4) . . . . ?
O715 C702 C703 C704 58(6) . . . . ?
C701 C702 C703 C704 -65(5) . . . . ?
C702 C703 C704 C705 53(5) . . . . ?
C703 C704 C705 C706 -17(5) . . . . ?
C703 C704 C705 C710 156(3) . . . . ?
C710 C705 C706 C707 0.0 . . . . ?
C704 C705 C706 C707 172(3) . . . . ?
C710 C705 C706 C701 -177(3) . . . . ?
C704 C705 C706 C701 -4(4) . . . . ?
C711 C701 C706 C705 -131(3) . . . . ?
C702 C701 C706 C705 -10(4) . . . . ?
C711 C701 C706 C707 53(4) . . . . ?
C702 C701 C706 C707 173(3) . . . . ?
C705 C706 C707 C708 0.0 . . . . ?
C701 C706 C707 C708 177(3) . . . . ?
C706 C707 C708 C709 0.0 . . . . ?
C707 C708 C709 C710 0.0 . . . . ?
C708 C709 C710 C705 0.0 . . . . ?
C708 C709 C710 O716 174(4) . . . . ?
C706 C705 C710 C709 0.0 . . . . ?
C704 C705 C710 C709 -173(3) . . . . ?
C706 C705 C710 O716 -175(3) . . . . ?
C704 C705 C710 O716 12(4) . . . . ?
C706 C701 C711 O712 34(7) . . . . ?
C702 C701 C711 O712 -93(6) . . . . ?
C706 C701 C711 O713 -145(3) . . . . ?
C702 C701 C711 O713 88(4) . . . . ?
O712 C711 O713 C714 3(5) . . . . ?
C701 C711 O713 C714 -178(4) . . . . ?
C709 C710 O716 C717 61(9) . . . . ?
C705 C710 O716 C717 -124(8) . . . . ?
C606 C601 C602 O615 -179(4) . . . . ?
C611 C601 C602 O615 -57(5) . . . . ?
C606 C601 C602 C603 -48(4) . . . . ?
C611 C601 C602 C603 74(4) . . . . ?
O615 C602 C603 C604 178(5) . . . . ?
C601 C602 C603 C604 53(6) . . . . ?
C602 C603 C604 C605 -27(7) . . . . ?
C603 C604 C605 C606 -12(6) . . . . ?
C603 C604 C605 C610 -178(4) . . . . ?
C610 C605 C606 C607 0.0 . . . . ?
C604 C605 C606 C607 -166(4) . . . . ?
C610 C605 C606 C601 -179(3) . . . . ?
C604 C605 C606 C601 15(4) . . . . ?
C611 C601 C606 C605 -103(4) . . . . ?
C602 C601 C606 C605 17(4) . . . . ?
C611 C601 C606 C607 78(4) . . . . ?
C602 C601 C606 C607 -161(3) . . . . ?
C605 C606 C607 C608 0.0 . . . . ?
C601 C606 C607 C608 179(3) . . . . ?
C606 C607 C608 C609 0.0 . . . . ?
C607 C608 C609 C610 0.0 . . . . ?
C608 C609 C610 C605 0.0 . . . . ?
C608 C609 C610 O616 180(4) . . . . ?
C606 C605 C610 C609 0.0 . . . . ?
C604 C605 C610 C609 167(4) . . . . ?
C606 C605 C610 O616 -180(4) . . . . ?
C604 C605 C610 O616 -12(4) . . . . ?
C606 C601 C611 O612 44(9) . . . . ?
C602 C601 C611 O612 -82(9) . . . . ?
C606 C601 C611 O613 -131(4) . . . . ?
C602 C601 C611 O613 103(4) . . . . ?
O612 C611 O613 C614 17(9) . . . . ?
C601 C611 O613 C614 -167(4) . . . . ?
C609 C610 O616 C617 135(9) . . . . ?
C605 C610 O616 C617 -46(10) . . . . ?
C806 C801 C802 O815 98(6) . . . . ?
C811 C801 C802 O815 -109(10) . . . . ?
C806 C801 C802 C803 -31(9) . . . . ?
C811 C801 C802 C803 122(9) . . . . ?
O815 C801 C802 C803 -129(10) . . . . ?
O815 C802 C803 C804 -122(9) . . . . ?
C801 C802 C803 C804 -29(9) . . . . ?
C802 C803 C804 C805 68(7) . . . . ?
C803 C804 C805 C806 -41(6) . . . . ?
C803 C804 C805 C810 139(6) . . . . ?
C810 C805 C806 C807 -10(4) . . . . ?
C804 C805 C806 C807 170(4) . . . . ?
C810 C805 C806 C801 159(5) . . . . ?
C804 C805 C806 C801 -22(5) . . . . ?
C802 C801 C806 C807 -131(6) . . . . ?
C811 C801 C806 C807 78(10) . . . . ?
O815 C801 C806 C807 -81(5) . . . . ?
C802 C801 C806 C805 60(6) . . . . ?
C811 C801 C806 C805 -91(10) . . . . ?
O815 C801 C806 C805 110(5) . . . . ?
C805 C806 C807 C808 -2(8) . . . . ?
C801 C806 C807 C808 -170(8) . . . . ?
C806 C807 C808 C809 19(13) . . . . ?
C807 C808 C809 C810 -24(16) . . . . ?
C808 C809 C810 C805 12(13) . . . . ?
C808 C809 C810 O816 152(10) . . . . ?
C806 C805 C810 C809 5(9) . . . . ?
C804 C805 C810 C809 -175(8) . . . . ?
C806 C805 C810 O816 -133(8) . . . . ?
C804 C805 C810 O816 47(9) . . . . ?
C802 C801 C811 O812 54(41) . . . . ?
C806 C801 C811 O812 -159(34) . . . . ?
O815 C801 C811 O812 -3(42) . . . . ?
C802 C801 C811 O813 -143(10) . . . . ?
C806 C801 C811 O813 5(17) . . . . ?
O815 C801 C811 O813 160(9) . . . . ?
C801 C811 O812 O813 166(42) . . . . ?
O812 C811 O813 C814 60(18) . . . . ?
C801 C811 O813 C814 -115(15) . . . . ?
C801 C811 O813 O812 -175(15) . . . . ?
C811 O812 O813 C814 -149(13) . . . . ?
C803 C802 O815 C801 110(7) . . . . ?
C806 C801 O815 C802 -97(5) . . . . ?
C811 C801 O815 C802 103(10) . . . . ?
C809 C810 O816 C817 105(32) . . . . ?
C805 C810 O816 C817 -116(31) . . . . ?
C95A C90A C91A C92A 65(3) . . . . ?
C90A C91A C92A C93A -53(4) . . . . ?
C91A C92A C93A C94A 38(5) . . . . ?
C92A C93A C94A C95A -38(6) . . . . ?
C93A C94A C95A C90A 53(5) . . . . ?
C91A C90A C95A C94A -65(3) . . . . ?
C95B C90B C91B C92B -48(6) . . . . ?
C90B C91B C92B C93B -23(6) . . . . ?
C91B C92B C93B C94B 72(6) . . . . ?
C92B C93B C94B C95B -35(7) . . . . ?
C91B C90B C95B C94B 85(5) . . . . ?
C93B C94B C95B C90B -37(6) . . . . ?
C95C C90C C91C C92C -64(8) . . . . ?
C90C C91C C92C C93C 36(10) . . . . ?
C91C C92C C93C C94C 14(11) . . . . ?
C92C C93C C94C C95C -39(10) . . . . ?
C93C C94C C95C C90C 10(9) . . . . ?
C91C C90C C95C C94C 40(8) . . . . ?

_refine_diff_density_max         1.809
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.124



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SX312a_b
_database_code_depnum_ccdc_archive 'CCDC 1451763'
_audit_update_record             
;
2016-02-04 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;


_vrf_PLAT410_SX312a_b            
;
PROBLEM: Short Intra H...H Contact  H91A   ..  H94A    ..       1.63 Ang.  
RESPONSE: Because of highly disordered cyclohexane solvent around the 
two-fold axis, this alert is arising.  
;
_vrf_PLAT411_SX312a_b            
;
PROBLEM: Short Inter H...H Contact  H165   ..  H91F    ..       1.75 Ang.  
RESPONSE: Because of highly disordered cyclohexane solvent around the 
two-fold axis, this alert is arising.  
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
(C72 H48 I12 N24 Zn6), 2.805(C19 H26 O3), 1.5(C6 H12) 
;
_chemical_formula_sum            'C134.29 H138.92 I12 N24 O8.41 Zn6'
_chemical_formula_weight         4147.41

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'
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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'

_cell_length_a                   34.7707(6)
_cell_length_b                   14.8406(3)
_cell_length_c                   31.2152(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.601(2)
_cell_angle_gamma                90
_cell_volume                     15719.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    35702
_cell_measurement_theta_min      2.9030
_cell_measurement_theta_max      73.3970

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             8000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    19.976
_shelx_estimated_absorpt_T_min   0.071
_shelx_estimated_absorpt_T_max   0.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.03707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            106306
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.604
_diffrn_reflns_theta_max         75.717
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.940
_reflns_number_total             29574
_reflns_number_gt                23414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_max     0.824
_reflns_Friedel_fraction_full    0.876

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1699P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8301 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         29574
_refine_ls_number_parameters     1842
_refine_ls_number_restraints     904
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2259
_refine_ls_wR_factor_gt          0.2091
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1 N 0.1239(4) -0.3008(9) -0.1161(4) 0.056(3) Uani 1 1 d . . . . .
C1 C 0.1502(4) -0.3424(12) -0.0855(5) 0.053(4) Uani 1 1 d . . . . .
H1 H 0.1532 -0.4057 -0.0878 0.064 Uiso 1 1 calc R U . . .
C2 C 0.1735(4) -0.2982(11) -0.0503(5) 0.051(4) Uani 1 1 d . . . . .
H2 H 0.1912 -0.3312 -0.0284 0.061 Uiso 1 1 calc R U . . .
C3 C 0.1710(4) -0.2082(11) -0.0473(4) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.1451(7) -0.1620(13) -0.0807(6) 0.091(8) Uani 1 1 d . . . . .
H4 H 0.1435 -0.0981 -0.0810 0.109 Uiso 1 1 calc R U . . .
C5 C 0.1218(8) -0.2142(15) -0.1137(8) 0.117(11) Uani 1 1 d . . . . .
H5 H 0.1032 -0.1839 -0.1358 0.140 Uiso 1 1 calc R U . . .
C6 C 0.1930(4) -0.1540(11) -0.0094(4) 0.046(3) Uani 1 1 d . . . . .
N2 N 0.2224(3) -0.1960(9) 0.0189(3) 0.042(3) Uani 1 1 d . . . . .
C7 C 0.2394(4) -0.1418(11) 0.0518(4) 0.043(3) Uani 1 1 d . . . . .
N3 N 0.2320(3) -0.0555(8) 0.0584(4) 0.042(3) Uani 1 1 d . . . . .
C8 C 0.2036(4) -0.0232(10) 0.0264(5) 0.046(3) Uani 1 1 d . . . . .
N4 N 0.1828(4) -0.0678(9) -0.0074(4) 0.051(3) Uani 1 1 d . . . . .
N5 N 0.3294(3) -0.2701(9) 0.1483(3) 0.041(3) Uani 1 1 d . . . . .
C9 C 0.3173(4) -0.1892(12) 0.1547(5) 0.050(4) Uani 1 1 d . . . . .
H9 H 0.3281 -0.1599 0.1817 0.060 Uiso 1 1 calc R U . . .
C10 C 0.2891(4) -0.1436(13) 0.1236(5) 0.055(4) Uani 1 1 d . . . . .
H10 H 0.2825 -0.0830 0.1287 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2714(4) -0.1856(10) 0.0864(4) 0.039(3) Uani 1 1 d . . . . .
C12 C 0.2833(4) -0.2747(11) 0.0801(4) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.2710 -0.3074 0.0546 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3128(4) -0.3139(11) 0.1109(5) 0.048(3) Uani 1 1 d . . . . .
H13 H 0.3216 -0.3727 0.1059 0.058 Uiso 1 1 calc R U . . .
N6 N 0.1791(4) 0.2591(9) 0.0241(4) 0.046(3) Uani 1 1 d . . . . .
C14 C 0.1525(5) 0.1992(12) 0.0023(5) 0.058(4) Uani 1 1 d . . . . .
H14 H 0.1280 0.2211 -0.0142 0.070 Uiso 1 1 calc R U . . .
C15 C 0.1595(5) 0.1086(12) 0.0030(6) 0.059(4) Uani 1 1 d . . . . .
H15 H 0.1405 0.0685 -0.0133 0.071 Uiso 1 1 calc R U . . .
C16 C 0.1952(4) 0.0755(11) 0.0282(4) 0.044(3) Uani 1 1 d . . . . .
C17 C 0.2218(4) 0.1367(11) 0.0511(4) 0.044(3) Uani 1 1 d . . . . .
H17 H 0.2466 0.1175 0.0677 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2116(5) 0.2252(12) 0.0492(5) 0.051(4) Uani 1 1 d . . . . .
H18 H 0.2291 0.2659 0.0672 0.062 Uiso 1 1 calc R U . . .
I1 I 0.1164(7) 0.4117(14) -0.0574(6) 0.071(5) Uani 0.27(6) 1 d . . P A 1
I2 I 0.2285(8) 0.488(2) 0.0409(9) 0.111(10) Uani 0.27(6) 1 d . . P A 1
I5A I 0.02325(6) 0.8988(2) 0.38261(8) 0.0669(15) Uani 0.78(3) 1 d . . P B 1
I6A I 0.1136(2) 1.0043(5) 0.3087(2) 0.0627(10) Uani 0.78(3) 1 d . . P B 1
I9A I 0.23300(9) 0.0197(3) 0.53724(11) 0.0622(16) Uani 0.74(3) 1 d . . P C 1
I10A I 0.1241(2) 0.1041(5) 0.44268(19) 0.0793(16) Uani 0.74(3) 1 d . . P C 1
I1B I 0.1214(3) 0.4114(5) -0.0574(2) 0.0709(16) Uani 0.73(6) 1 d . . P A 2
Zn1 Zn 0.16569(6) 0.39465(15) 0.01727(6) 0.0467(4) Uani 1 1 d . . . . .
I2B I 0.22559(10) 0.4960(3) 0.03810(11) 0.0488(19) Uani 0.73(6) 1 d . . P A 2
I5B I 0.0256(10) 0.906(3) 0.3717(19) 0.214(14) Uani 0.22(3) 1 d . . P B 2
I6B I 0.1243(9) 0.996(2) 0.3084(10) 0.070(5) Uani 0.22(3) 1 d . . P B 2
I9B I 0.2357(8) 0.034(2) 0.5437(12) 0.163(12) Uani 0.26(3) 1 d . . P C 2
I10B I 0.1305(8) 0.1001(17) 0.4438(6) 0.089(5) Uani 0.26(3) 1 d . . P C 2
N7 N 0.1343(4) 0.4185(11) 0.0644(4) 0.056(3) Uani 1 1 d . . . . .
C19 C 0.1486(5) 0.4661(18) 0.1019(6) 0.079(7) Uani 1 1 d . . . . .
H19 H 0.1746 0.4897 0.1065 0.094 Uiso 1 1 calc R U . . .
C20 C 0.1277(5) 0.4811(16) 0.1326(7) 0.075(6) Uani 1 1 d . . . . .
H20 H 0.1395 0.5113 0.1590 0.090 Uiso 1 1 calc R U . . .
C21 C 0.0894(5) 0.4530(13) 0.1261(5) 0.058(4) Uani 1 1 d . . . . .
C22 C 0.0734(7) 0.408(2) 0.0885(7) 0.100(9) Uani 1 1 d . . . . .
H22 H 0.0468 0.3876 0.0831 0.120 Uiso 1 1 calc R U . . .
C23 C 0.0966(7) 0.391(2) 0.0576(8) 0.099(9) Uani 1 1 d . . . . .
H23 H 0.0853 0.3598 0.0313 0.119 Uiso 1 1 calc R U . . .
C24 C 0.0654(4) 0.4705(12) 0.1585(5) 0.053(4) Uani 1 1 d . . . . .
N8 N 0.0736(3) 0.5421(9) 0.1851(4) 0.045(3) Uani 1 1 d . . . . .
C25 C 0.0515(4) 0.5487(12) 0.2148(4) 0.050(4) Uani 1 1 d . . . . .
N9 N 0.0237(3) 0.4923(10) 0.2205(4) 0.047(3) Uani 1 1 d . . . . .
C26 C 0.0165(4) 0.4260(12) 0.1907(4) 0.047(3) Uani 1 1 d . . . . .
N10 N 0.0358(4) 0.4117(10) 0.1591(4) 0.053(3) Uani 1 1 d . . . . .
N11 N -0.0795(3) 0.2540(10) 0.1958(4) 0.046(3) Uani 1 1 d . . . . .
C27 C -0.0686(5) 0.2702(13) 0.1582(5) 0.056(4) Uani 1 1 d . . . . .
H27 H -0.0834 0.2431 0.1322 0.067 Uiso 1 1 calc R U . . .
C28 C -0.0373(5) 0.3237(14) 0.1551(5) 0.061(4) Uani 1 1 d . . . . .
H28 H -0.0298 0.3312 0.1279 0.073 Uiso 1 1 calc R U . . .
C29 C -0.0167(4) 0.3671(12) 0.1929(5) 0.048(3) Uani 1 1 d . . . . .
C30 C -0.0286(4) 0.3501(13) 0.2324(5) 0.051(4) Uani 1 1 d . . . . .
H30 H -0.0146 0.3763 0.2590 0.061 Uiso 1 1 calc R U . . .
C31 C -0.0599(4) 0.2967(12) 0.2325(4) 0.050(4) Uani 1 1 d . . . . .
H31 H -0.0685 0.2886 0.2591 0.060 Uiso 1 1 calc R U . . .
I3 I -0.14327(3) 0.19304(11) 0.27067(3) 0.0693(4) Uani 1 1 d . . . . .
Zn2 Zn -0.12703(5) 0.17090(15) 0.19601(6) 0.0450(4) Uani 1 1 d . . . . .
I4 I -0.10955(4) 0.02307(10) 0.16529(4) 0.0720(4) Uani 1 1 d . . . . .
N12 N 0.0663(3) 0.7822(9) 0.2977(4) 0.048(3) Uani 1 1 d . . . . .
C32 C 0.0367(4) 0.7235(12) 0.2972(4) 0.049(4) Uani 1 1 d . . . . .
H32 H 0.0191 0.7336 0.3161 0.058 Uiso 1 1 calc R U . . .
C33 C 0.0314(4) 0.6500(12) 0.2706(5) 0.049(3) Uani 1 1 d . . . . .
H33 H 0.0098 0.6109 0.2707 0.058 Uiso 1 1 calc R U . . .
C34 C 0.0564(4) 0.6315(11) 0.2437(4) 0.042(3) Uani 1 1 d . . . . .
C35 C 0.0868(4) 0.6930(14) 0.2434(5) 0.060(4) Uani 1 1 d . . . . .
H35 H 0.1045 0.6840 0.2245 0.072 Uiso 1 1 calc R U . . .
C36 C 0.0908(5) 0.7665(12) 0.2707(5) 0.055(4) Uani 1 1 d . . . . .
H36 H 0.1116 0.8077 0.2704 0.066 Uiso 1 1 calc R U . . .
Zn3 Zn 0.08055(5) 0.88458(16) 0.34414(6) 0.0480(5) Uani 1 1 d . . . . .
N13 N 0.1207(4) 0.8142(9) 0.3910(4) 0.049(3) Uani 1 1 d . . . . .
C37 C 0.1129(5) 0.7317(14) 0.3996(6) 0.070(5) Uani 1 1 d . . . . .
H37 H 0.0907 0.7042 0.3810 0.084 Uiso 1 1 calc R U . . .
C38 C 0.1342(5) 0.6807(14) 0.4335(6) 0.067(5) Uani 1 1 d . . . . .
H38 H 0.1274 0.6197 0.4374 0.080 Uiso 1 1 calc R U . . .
C39 C 0.1650(4) 0.7200(11) 0.4611(5) 0.046(3) Uani 1 1 d . . . . .
C40 C 0.1736(4) 0.8105(12) 0.4538(5) 0.051(4) Uani 1 1 d . . . . .
H40 H 0.1948 0.8404 0.4727 0.062 Uiso 1 1 calc R U . . .
C41 C 0.1511(4) 0.8543(12) 0.4194(5) 0.052(4) Uani 1 1 d . . . . .
H41 H 0.1567 0.9158 0.4148 0.063 Uiso 1 1 calc R U . . .
C42 C 0.1891(4) 0.6690(11) 0.4979(5) 0.047(3) Uani 1 1 d . . . . .
N14 N 0.1797(4) 0.5819(9) 0.5020(4) 0.046(3) Uani 1 1 d . . . . .
C43 C 0.2031(4) 0.5358(11) 0.5333(4) 0.046(3) Uani 1 1 d . . . . .
N15 N 0.2330(3) 0.5723(9) 0.5639(4) 0.046(3) Uani 1 1 d . . . . .
C44 C 0.2400(5) 0.6589(11) 0.5574(4) 0.048(4) Uani 1 1 d . . . . .
N16 N 0.2193(3) 0.7092(10) 0.5254(4) 0.048(3) Uani 1 1 d . . . . .
N17 N 0.1827(4) 0.2521(9) 0.5285(4) 0.051(3) Uani 1 1 d . . . . .
C45 C 0.2162(5) 0.2860(12) 0.5522(6) 0.055(4) Uani 1 1 d . . . . .
H45 H 0.2359 0.2450 0.5662 0.066 Uiso 1 1 calc R U . . .
C46 C 0.2238(5) 0.3760(13) 0.5574(5) 0.056(4) Uani 1 1 d . . . . .
H46 H 0.2472 0.3973 0.5764 0.068 Uiso 1 1 calc R U . . .
C47 C 0.1951(4) 0.4375(11) 0.5333(5) 0.044(3) Uani 1 1 d . . . . .
C48 C 0.1611(5) 0.4031(13) 0.5094(6) 0.059(4) Uani 1 1 d . . . . .
H48 H 0.1408 0.4420 0.4946 0.071 Uiso 1 1 calc R U . . .
C49 C 0.1563(5) 0.3107(13) 0.5069(6) 0.062(4) Uani 1 1 d . . . . .
H49 H 0.1328 0.2875 0.4888 0.074 Uiso 1 1 calc R U . . .
N18 N 0.3326(3) 0.7919(10) 0.6454(4) 0.048(3) Uani 1 1 d . . . . .
C50 C 0.3145(5) 0.8290(13) 0.6077(4) 0.055(4) Uani 1 1 d . . . . .
H50 H 0.3229 0.8869 0.6006 0.066 Uiso 1 1 calc R U . . .
C51 C 0.2842(5) 0.7881(13) 0.5784(5) 0.057(4) Uani 1 1 d . . . . .
H51 H 0.2721 0.8173 0.5518 0.068 Uiso 1 1 calc R U . . .
C52 C 0.2719(4) 0.7041(12) 0.5884(5) 0.049(3) Uani 1 1 d . . . . .
C53 C 0.2906(5) 0.6628(12) 0.6278(5) 0.062(5) Uani 1 1 d . . . . .
H53 H 0.2829 0.6047 0.6354 0.075 Uiso 1 1 calc R U . . .
C54 C 0.3210(5) 0.7094(13) 0.6554(5) 0.061(4) Uani 1 1 d . . . . .
H54 H 0.3340 0.6821 0.6821 0.073 Uiso 1 1 calc R U . . .
I7 I 0.11257(5) -0.49164(12) 0.80528(5) 0.0958(5) Uani 1 1 d . . . . .
Zn4 Zn 0.08050(6) -0.37036(16) 0.84012(6) 0.0550(5) Uani 1 1 d . . . . .
I8 I 0.02539(4) -0.38256(13) 0.88108(5) 0.0869(5) Uani 1 1 d . . . . .
N19 N 0.0648(3) -0.2705(9) 0.7921(4) 0.047(3) Uani 1 1 d . . . . .
C55 C 0.0381(4) -0.2078(11) 0.7965(5) 0.046(3) Uani 1 1 d . . . . .
H55 H 0.0225 -0.2163 0.8177 0.055 Uiso 1 1 calc R U . . .
C56 C 0.0328(4) -0.1301(12) 0.7705(5) 0.051(4) Uani 1 1 d . . . . .
H56 H 0.0143 -0.0857 0.7746 0.061 Uiso 1 1 calc R U . . .
C57 C 0.0545(4) -0.1183(11) 0.7390(4) 0.045(3) Uani 1 1 d . . . . .
C58 C 0.0805(5) -0.1876(13) 0.7330(5) 0.057(4) Uani 1 1 d . . . . .
H58 H 0.0945 -0.1846 0.7102 0.068 Uiso 1 1 calc R U . . .
C59 C 0.0849(5) -0.2599(13) 0.7614(6) 0.059(4) Uani 1 1 d . . . . .
H59 H 0.1036 -0.3049 0.7585 0.071 Uiso 1 1 calc R U . . .
C60 C 0.0509(4) -0.0350(11) 0.7125(4) 0.044(3) Uani 1 1 d . . . . .
N20 N 0.0239(3) 0.0244(10) 0.7173(4) 0.050(3) Uani 1 1 d . . . . .
C61 C 0.0186(4) 0.0916(11) 0.6886(5) 0.047(3) Uani 1 1 d . . . . .
N21 N 0.0395(4) 0.1049(10) 0.6585(4) 0.052(3) Uani 1 1 d . . . . .
C62 C 0.0673(4) 0.0452(12) 0.6584(6) 0.054(4) Uani 1 1 d . . . . .
N22 N 0.0740(3) -0.0277(10) 0.6835(4) 0.048(3) Uani 1 1 d . . . . .
N23 N 0.1389(4) 0.0894(11) 0.5653(5) 0.060(4) Uani 1 1 d . . . . .
C63 C 0.1465(5) 0.0238(14) 0.5947(6) 0.068(5) Uani 1 1 d . . . . .
H63 H 0.1684 -0.0143 0.5945 0.082 Uiso 1 1 calc R U . . .
C64 C 0.1249(5) 0.0079(14) 0.6249(6) 0.065(5) Uani 1 1 d . . . . .
H64 H 0.1326 -0.0383 0.6460 0.078 Uiso 1 1 calc R U . . .
C65 C 0.0921(4) 0.0577(13) 0.6252(6) 0.057(4) Uani 1 1 d . . . . .
C66 C 0.0833(9) 0.126(3) 0.5933(12) 0.153(17) Uani 1 1 d . . . . .
H66 H 0.0600 0.1612 0.5901 0.183 Uiso 1 1 calc R U . . .
C67 C 0.1089(9) 0.140(2) 0.5676(10) 0.125(13) Uani 1 1 d . . . . .
H67 H 0.1047 0.1913 0.5492 0.150 Uiso 1 1 calc R U . . .
Zn5 Zn 0.17109(7) 0.11504(16) 0.51827(7) 0.0558(5) Uani 1 1 d . . . . .
N24 N -0.0764(3) 0.2694(10) 0.6910(4) 0.053(3) Uani 1 1 d . . . . .
C68 C -0.0627(6) 0.2610(18) 0.6556(6) 0.080(7) Uani 1 1 d . . . . .
H68 H -0.0746 0.2947 0.6302 0.096 Uiso 1 1 calc R U . . .
C69 C -0.0314(6) 0.2043(15) 0.6537(6) 0.069(5) Uani 1 1 d . . . . .
H69 H -0.0222 0.1985 0.6274 0.083 Uiso 1 1 calc R U . . .
C70 C -0.0142(4) 0.1577(11) 0.6898(5) 0.047(3) Uani 1 1 d . . . . .
C71 C -0.0292(4) 0.1627(12) 0.7271(6) 0.054(4) Uani 1 1 d . . . . .
H71 H -0.0194 0.1266 0.7522 0.065 Uiso 1 1 calc R U . . .
C72 C -0.0596(4) 0.2238(12) 0.7257(5) 0.051(4) Uani 1 1 d . . . . .
H72 H -0.0688 0.2330 0.7518 0.062 Uiso 1 1 calc R U . . .
I11 I -0.14081(3) 0.34920(11) 0.76400(4) 0.0703(4) Uani 1 1 d . . . . .
Zn6 Zn -0.12334(5) 0.35653(16) 0.68993(6) 0.0485(5) Uani 1 1 d . . . . .
I12 I -0.10827(3) 0.50092(10) 0.65426(4) 0.0722(3) Uani 1 1 d . . . . .
C101 C 0.2725(8) 0.3010(17) 0.2412(7) 0.101(7) Uani 1 1 d D U . . .
H73 H 0.2827 0.2840 0.2722 0.121 Uiso 1 1 calc R U . . .
H74 H 0.2436 0.2921 0.2348 0.121 Uiso 1 1 calc R U . . .
C102 C 0.2887(8) 0.2380(19) 0.2142(7) 0.102(8) Uani 1 1 d D U . . .
H75 H 0.2779 0.1771 0.2170 0.123 Uiso 1 1 calc R U . . .
H76 H 0.3177 0.2351 0.2246 0.123 Uiso 1 1 calc R U . . .
C103 C 0.2783(7) 0.268(2) 0.1654(7) 0.109(9) Uani 1 1 d D U . . .
C104 C 0.2715(7) 0.366(2) 0.1566(7) 0.105(8) Uani 1 1 d D U . . .
H85 H 0.2659 0.3858 0.1270 0.126 Uiso 1 1 calc R U . . .
C105 C 0.2728(6) 0.4263(17) 0.1879(6) 0.085(6) Uani 1 1 d D U . . .
C106 C 0.2704(8) 0.519(2) 0.1758(7) 0.116(10) Uani 1 1 d D U . . .
H77 H 0.2629 0.5233 0.1434 0.139 Uiso 1 1 calc R U . . .
H78 H 0.2968 0.5466 0.1853 0.139 Uiso 1 1 calc R U . . .
C107 C 0.2419(8) 0.572(2) 0.1944(7) 0.112(9) Uani 1 1 d D U . . .
H79 H 0.2148 0.5514 0.1816 0.135 Uiso 1 1 calc R U . . .
H80 H 0.2437 0.6367 0.1867 0.135 Uiso 1 1 calc R U . . .
C108 C 0.2508(6) 0.5617(17) 0.2472(6) 0.088(7) Uani 1 1 d D U . . .
H86 H 0.2778 0.5865 0.2592 0.106 Uiso 1 1 calc R U . . .
C109 C 0.2517(5) 0.4595(16) 0.2580(6) 0.079(6) Uani 1 1 d D U . . .
H87 H 0.2246 0.4369 0.2450 0.094 Uiso 1 1 calc R U . . .
C110 C 0.2801(5) 0.4007(15) 0.2370(5) 0.076(5) Uani 1 1 d D U . . .
C111 C 0.2570(7) 0.4470(17) 0.3075(7) 0.086(6) Uani 1 1 d D U . . .
C112 C 0.2293(7) 0.4965(17) 0.3279(8) 0.101(7) Uani 1 1 d D U . . .
H88 H 0.2357 0.4864 0.3600 0.122 Uiso 1 1 calc R U . . .
H89 H 0.2021 0.4752 0.3161 0.122 Uiso 1 1 calc R U . . .
C113 C 0.2327(6) 0.6020(18) 0.3175(8) 0.102(7) Uani 1 1 d D U . . .
C114 C 0.2224(6) 0.6112(18) 0.2688(7) 0.097(7) Uani 1 1 d D U . . .
H90 H 0.1955 0.5851 0.2578 0.116 Uiso 1 1 calc R U . . .
C115 C 0.2194(9) 0.715(2) 0.2639(11) 0.148(13) Uani 1 1 d D U . . .
H81 H 0.2011 0.7321 0.2363 0.177 Uiso 1 1 calc R U . . .
H82 H 0.2456 0.7419 0.2646 0.177 Uiso 1 1 calc R U . . .
C116 C 0.2033(10) 0.744(2) 0.3049(12) 0.149(13) Uani 1 1 d D U . . .
H83 H 0.2214 0.7876 0.3228 0.179 Uiso 1 1 calc R U . . .
H84 H 0.1771 0.7724 0.2954 0.179 Uiso 1 1 calc R U . . .
C117 C 0.2002(7) 0.665(2) 0.3301(10) 0.112(9) Uani 1 1 d D U . . .
H91 H 0.1735 0.6376 0.3201 0.134 Uiso 1 1 calc R U . . .
C118 C 0.2727(5) 0.6335(15) 0.3387(7) 0.076(5) Uani 1 1 d D U . . .
H93 H 0.2770 0.6250 0.3705 0.114 Uiso 1 1 calc R U . . .
H94 H 0.2923 0.5987 0.3274 0.114 Uiso 1 1 calc R U . . .
H95 H 0.2753 0.6975 0.3322 0.114 Uiso 1 1 calc R U . . .
C119 C 0.3229(6) 0.4215(16) 0.2550(6) 0.080(6) Uani 1 1 d D U . . .
H96 H 0.3274 0.4862 0.2521 0.120 Uiso 1 1 calc R U . . .
H97 H 0.3300 0.4044 0.2860 0.120 Uiso 1 1 calc R U . . .
H98 H 0.3390 0.3875 0.2385 0.120 Uiso 1 1 calc R U . . .
O101 O 0.2769(7) 0.214(2) 0.1369(7) 0.176(13) Uani 1 1 d D U . . .
O102 O 0.2818(6) 0.3993(13) 0.3291(5) 0.098(5) Uani 1 1 d D U . . .
O103 O 0.2066(6) 0.6871(15) 0.3750(8) 0.144(9) Uani 1 1 d D U . . .
H92 H 0.2051 0.6402 0.3896 0.217 Uiso 1 1 calc R U . . .
C201 C 0.0326(12) 0.158(4) 0.0773(13) 0.23(2) Uani 0.805(14) 1 d D U P . .
H135 H 0.0476 0.2148 0.0788 0.276 Uiso 0.805(14) 1 calc R U P . .
H136 H 0.0389 0.1218 0.0530 0.276 Uiso 0.805(14) 1 calc R U P . .
C202 C -0.0092(12) 0.180(3) 0.0657(17) 0.24(2) Uani 0.805(14) 1 d D U P . .
H137 H -0.0153 0.2092 0.0365 0.289 Uiso 0.805(14) 1 calc R U P . .
H138 H -0.0154 0.2231 0.0873 0.289 Uiso 0.805(14) 1 calc R U P . .
C203 C -0.0358(12) 0.095(4) 0.0644(17) 0.24(2) Uani 0.805(14) 1 d D U P . .
C204 C -0.0168(11) 0.022(4) 0.0940(17) 0.21(2) Uani 0.805(14) 1 d D U P . .
H139 H -0.0311 -0.0323 0.0950 0.255 Uiso 0.805(14) 1 calc R U P . .
C205 C 0.0183(9) 0.028(3) 0.1189(12) 0.171(15) Uani 0.805(14) 1 d D U P . .
C206 C 0.0287(10) -0.040(3) 0.1512(14) 0.183(17) Uani 0.805(14) 1 d D U P . .
H140 H 0.0093 -0.0896 0.1445 0.220 Uiso 0.805(14) 1 calc R U P . .
H141 H 0.0271 -0.0148 0.1801 0.220 Uiso 0.805(14) 1 calc R U P . .
C207 C 0.0690(10) -0.078(3) 0.1541(16) 0.181(17) Uani 0.805(14) 1 d D U P . .
H142 H 0.0697 -0.1100 0.1265 0.217 Uiso 0.805(14) 1 calc R U P . .
H143 H 0.0750 -0.1217 0.1785 0.217 Uiso 0.805(14) 1 calc R U P . .
C208 C 0.1025(8) 0.000(2) 0.1622(10) 0.139(12) Uani 0.805(14) 1 d D U P . .
H144 H 0.1031 0.0298 0.1911 0.167 Uiso 0.805(14) 1 calc R U P . .
C209 C 0.0901(8) 0.070(2) 0.1250(9) 0.138(12) Uani 0.805(14) 1 d D U P . .
H145 H 0.0901 0.0366 0.0972 0.165 Uiso 0.805(14) 1 calc R U P . .
C210 C 0.0475(9) 0.107(3) 0.1196(11) 0.189(16) Uani 0.805(14) 1 d D U P . .
C211 C 0.1230(9) 0.141(3) 0.1284(13) 0.141(13) Uani 0.805(14) 1 d D U P . .
C212 C 0.1633(9) 0.108(3) 0.1336(11) 0.124(12) Uani 0.805(14) 1 d D U P . .
H146 H 0.1819 0.1590 0.1402 0.149 Uiso 0.805(14) 1 calc R U P . .
H147 H 0.1666 0.0794 0.1060 0.149 Uiso 0.805(14) 1 calc R U P . .
C213 C 0.1727(8) 0.035(2) 0.1730(11) 0.123(11) Uani 0.805(14) 1 d D U P . .
C214 C 0.1428(7) -0.037(2) 0.1619(10) 0.112(10) Uani 0.805(14) 1 d D U P . .
H148 H 0.1427 -0.0585 0.1316 0.134 Uiso 0.805(14) 1 calc R U P . .
C215 C 0.1600(9) -0.111(2) 0.1946(12) 0.131(13) Uani 0.805(14) 1 d D U P . .
H149 H 0.1498 -0.1714 0.1837 0.157 Uiso 0.805(14) 1 calc R U P . .
H150 H 0.1539 -0.1007 0.2237 0.157 Uiso 0.805(14) 1 calc R U P . .
C216 C 0.2052(10) -0.103(3) 0.1965(17) 0.156(15) Uani 0.805(14) 1 d D U P . .
H151 H 0.2201 -0.1038 0.2274 0.188 Uiso 0.805(14) 1 calc R U P . .
H152 H 0.2142 -0.1545 0.1809 0.188 Uiso 0.805(14) 1 calc R U P . .
C217 C 0.2115(8) -0.020(3) 0.1759(14) 0.144(13) Uani 0.805(14) 1 d D U P . .
H153 H 0.2153 -0.0325 0.1456 0.173 Uiso 0.805(14) 1 calc R U P . .
C218 C 0.1750(10) 0.087(2) 0.2139(8) 0.101(10) Uani 0.805(14) 1 d D U P . .
H154 H 0.1961 0.1319 0.2169 0.152 Uiso 0.805(14) 1 calc R U P . .
H155 H 0.1498 0.1172 0.2130 0.152 Uiso 0.805(14) 1 calc R U P . .
H156 H 0.1807 0.0457 0.2391 0.152 Uiso 0.805(14) 1 calc R U P . .
C219 C 0.0437(16) 0.165(4) 0.1581(14) 0.23(3) Uani 0.805(14) 1 d D U P . .
H157 H 0.0534 0.1319 0.1855 0.351 Uiso 0.805(14) 1 calc R U P . .
H158 H 0.0593 0.2201 0.1581 0.351 Uiso 0.805(14) 1 calc R U P . .
H159 H 0.0160 0.1812 0.1557 0.351 Uiso 0.805(14) 1 calc R U P . .
O201 O -0.0631(11) 0.086(5) 0.0349(16) 0.35(4) Uani 0.805(14) 1 d D U P . .
O202 O 0.1156(13) 0.219(2) 0.1248(14) 0.23(2) Uani 0.805(14) 1 d D U P . .
O203 O 0.2469(9) 0.015(3) 0.2018(16) 0.205(18) Uani 0.805(14) 1 d D U P . .
H160 H 0.2533 0.0618 0.1899 0.307 Uiso 0.805(14) 1 calc R U P . .
C301 C 0.0152(12) 0.591(3) 0.6045(17) 0.24(2) Uani 1 1 d D U . . .
H161 H 0.0175 0.6365 0.6282 0.291 Uiso 1 1 calc R U . . .
H162 H 0.0273 0.6172 0.5815 0.291 Uiso 1 1 calc R U . . .
C302 C -0.0266(13) 0.578(4) 0.586(2) 0.27(2) Uani 1 1 d D U . . .
H163 H -0.0373 0.6342 0.5708 0.325 Uiso 1 1 calc R U . . .
H164 H -0.0403 0.5673 0.6099 0.325 Uiso 1 1 calc R U . . .
C303 C -0.0368(15) 0.499(4) 0.553(2) 0.27(2) Uani 1 1 d D U . . .
C304 C -0.0070(16) 0.428(4) 0.560(2) 0.28(2) Uani 1 1 d D U . . .
H181 H -0.0098 0.3784 0.5398 0.339 Uiso 1 1 calc R U . . .
C305 C 0.0238(12) 0.430(3) 0.5930(16) 0.240(18) Uani 1 1 d D U . . .
C306 C 0.0499(12) 0.357(3) 0.595(2) 0.27(2) Uani 1 1 d D U . . .
H165 H 0.0396 0.3177 0.5698 0.325 Uiso 1 1 calc R U . . .
H166 H 0.0481 0.3216 0.6219 0.325 Uiso 1 1 calc R U . . .
C307 C 0.0920(12) 0.372(3) 0.5970(19) 0.25(2) Uani 1 1 d D U . . .
H167 H 0.0951 0.3972 0.5685 0.302 Uiso 1 1 calc R U . . .
H168 H 0.1064 0.3144 0.6018 0.302 Uiso 1 1 calc R U . . .
C308 C 0.1108(10) 0.442(3) 0.6360(16) 0.245(17) Uani 1 1 d D U . . .
H182 H 0.1060 0.4173 0.6641 0.294 Uiso 1 1 calc R U . . .
C309 C 0.0836(9) 0.525(2) 0.6235(14) 0.227(16) Uani 1 1 d D U . . .
H183 H 0.0849 0.5414 0.5927 0.272 Uiso 1 1 calc R U . . .
C310 C 0.0394(9) 0.511(3) 0.6232(12) 0.223(15) Uani 1 1 d D U . . .
C311 C 0.1019(11) 0.605(3) 0.652(2) 0.28(2) Uani 1 1 d D U . . .
C312 C 0.1444(11) 0.619(3) 0.6575(19) 0.30(2) Uani 1 1 d D U . . .
H169 H 0.1528 0.6703 0.6779 0.365 Uiso 1 1 calc R U . . .
H170 H 0.1500 0.6359 0.6287 0.365 Uiso 1 1 calc R U . . .
C313 C 0.1695(10) 0.531(3) 0.6761(13) 0.273(19) Uani 1 1 d D U . . .
C314 C 0.1546(9) 0.461(3) 0.6423(15) 0.262(18) Uani 1 1 d D U . . .
H184 H 0.1596 0.4820 0.6136 0.315 Uiso 1 1 calc R U . . .
C315 C 0.1857(12) 0.387(3) 0.661(2) 0.29(2) Uani 1 1 d D U . . .
H171 H 0.1887 0.3440 0.6373 0.347 Uiso 1 1 calc R U . . .
H172 H 0.1780 0.3529 0.6848 0.347 Uiso 1 1 calc R U . . .
C316 C 0.2249(12) 0.441(4) 0.678(2) 0.29(2) Uani 1 1 d D U . . .
H173 H 0.2363 0.4260 0.7089 0.349 Uiso 1 1 calc R U . . .
H174 H 0.2445 0.4270 0.6602 0.349 Uiso 1 1 calc R U . . .
C317 C 0.2145(10) 0.535(4) 0.6738(16) 0.28(2) Uani 1 1 d D U . . .
H185 H 0.2174 0.5593 0.6447 0.338 Uiso 1 1 calc R U . . .
C318 C 0.1697(13) 0.516(5) 0.7238(13) 0.28(3) Uani 1 1 d D U . . .
H175 H 0.1805 0.5699 0.7406 0.424 Uiso 1 1 calc R U . . .
H176 H 0.1427 0.5061 0.7272 0.424 Uiso 1 1 calc R U . . .
H177 H 0.1860 0.4639 0.7346 0.424 Uiso 1 1 calc R U . . .
C319 C 0.0303(14) 0.489(4) 0.6670(14) 0.24(2) Uani 1 1 d D U . . .
H178 H 0.0458 0.4362 0.6797 0.363 Uiso 1 1 calc R U . . .
H179 H 0.0369 0.5403 0.6867 0.363 Uiso 1 1 calc R U . . .
H180 H 0.0021 0.4749 0.6631 0.363 Uiso 1 1 calc R U . . .
O301 O -0.0662(11) 0.499(5) 0.5252(17) 0.33(3) Uani 1 1 d D U . . .
O302 O 0.0813(12) 0.648(4) 0.6714(17) 0.35(3) Uani 1 1 d D U . . .
O303 O 0.2403(11) 0.580(3) 0.7080(16) 0.27(2) Uani 1 1 d D U . . .
H186 H 0.2566 0.5435 0.7220 0.411 Uiso 1 1 calc R U . . .
C90A C 0.589(4) 0.323(7) 0.011(4) 0.56(5) Uani 1 1 d D U . . .
H90A H 0.5958 0.3729 0.0327 0.674 Uiso 1 1 calc R U . . .
H90B H 0.5906 0.3456 -0.0181 0.674 Uiso 1 1 calc R U . . .
C91A C 0.617(3) 0.242(10) 0.025(4) 0.57(5) Uani 1 1 d D U . . .
H91A H 0.6053 0.1865 0.0100 0.687 Uiso 1 1 calc R U . . .
H91B H 0.6424 0.2534 0.0159 0.687 Uiso 1 1 calc R U . . .
C92A C 0.624(3) 0.232(11) 0.075(4) 0.58(5) Uani 1 1 d D U . . .
H92A H 0.6399 0.2826 0.0903 0.697 Uiso 1 1 calc R U . . .
H92B H 0.6384 0.1745 0.0849 0.697 Uiso 1 1 calc R U . . .
C93A C 0.582(4) 0.231(11) 0.084(2) 0.58(5) Uani 1 1 d D U . . .
H93A H 0.5752 0.2909 0.0935 0.693 Uiso 1 1 calc R U . . .
H93B H 0.5802 0.1863 0.1069 0.693 Uiso 1 1 calc R U . . .
C94A C 0.553(3) 0.204(8) 0.040(5) 0.57(5) Uani 1 1 d D U . . .
H94A H 0.5651 0.1558 0.0250 0.690 Uiso 1 1 calc R U . . .
H94B H 0.5281 0.1828 0.0454 0.690 Uiso 1 1 calc R U . . .
C95A C 0.547(3) 0.289(12) 0.010(4) 0.57(5) Uani 1 1 d D U . . .
H95A H 0.5327 0.2739 -0.0198 0.680 Uiso 1 1 calc R U . . .
H95B H 0.5313 0.3350 0.0225 0.680 Uiso 1 1 calc R U . . .
C90B C 0.089(4) 0.706(8) 0.542(4) 0.19(4) Uani 0.281(13) 1 d D U P D -1
H90C H 0.1051 0.6541 0.5357 0.232 Uiso 0.281(13) 1 calc R U P D -1
H90D H 0.0767 0.6895 0.5664 0.232 Uiso 0.281(13) 1 calc R U P D -1
C91B C 0.057(3) 0.729(8) 0.501(3) 0.19(4) Uani 0.281(13) 1 d D U P D -1
H91C H 0.0704 0.7483 0.4770 0.227 Uiso 0.281(13) 1 calc R U P D -1
H91D H 0.0417 0.6746 0.4907 0.227 Uiso 0.281(13) 1 calc R U P D -1
C92B C 0.030(2) 0.805(9) 0.509(4) 0.18(3) Uani 0.281(13) 1 d D U P D -1
H92C H 0.0132 0.8255 0.4810 0.218 Uiso 0.281(13) 1 calc R U P D -1
H92D H 0.0121 0.7815 0.5277 0.218 Uiso 0.281(13) 1 calc R U P D -1
C93B C 0.055(3) 0.883(8) 0.532(4) 0.18(3) Uani 0.281(13) 1 d D U P D -1
H93C H 0.0547 0.8826 0.5642 0.221 Uiso 0.281(13) 1 calc R U P D -1
H93D H 0.0437 0.9414 0.5199 0.221 Uiso 0.281(13) 1 calc R U P D -1
C94B C 0.097(3) 0.869(8) 0.525(4) 0.18(3) Uani 0.281(13) 1 d D U P D -1
H94C H 0.0953 0.8545 0.4937 0.214 Uiso 0.281(13) 1 calc R U P D -1
H94D H 0.1124 0.9241 0.5326 0.214 Uiso 0.281(13) 1 calc R U P D -1
C95B C 0.116(3) 0.790(9) 0.554(4) 0.18(4) Uani 0.281(13) 1 d D U P D -1
H95C H 0.1181 0.8051 0.5854 0.217 Uiso 0.281(13) 1 calc R U P D -1
H95D H 0.1424 0.7779 0.5491 0.217 Uiso 0.281(13) 1 calc R U P D -1
C90C C 0.028(3) 1.199(6) 0.483(3) 0.13(3) Uani 0.219(13) 1 d D U P D -2
H90E H 0.0329 1.2329 0.4577 0.153 Uiso 0.219(13) 1 calc R U P D -2
H90F H 0.0501 1.2131 0.5086 0.153 Uiso 0.219(13) 1 calc R U P D -2
C91C C -0.010(3) 1.230(6) 0.494(3) 0.13(3) Uani 0.219(13) 1 d D U P D -2
H91E H -0.0076 1.2938 0.5036 0.160 Uiso 0.219(13) 1 calc R U P D -2
H91F H -0.0315 1.2272 0.4668 0.160 Uiso 0.219(13) 1 calc R U P D -2
C92C C -0.021(3) 1.172(7) 0.529(3) 0.12(3) Uani 0.219(13) 1 d D U P D -2
H92E H -0.0482 1.1896 0.5324 0.139 Uiso 0.219(13) 1 calc R U P D -2
H92F H -0.0029 1.1853 0.5575 0.139 Uiso 0.219(13) 1 calc R U P D -2
C93C C -0.021(3) 1.072(6) 0.520(3) 0.11(3) Uani 0.219(13) 1 d D U P D -2
H93E H -0.0477 1.0476 0.5180 0.138 Uiso 0.219(13) 1 calc R U P D -2
H93F H -0.0032 1.0423 0.5454 0.138 Uiso 0.219(13) 1 calc R U P D -2
C94C C -0.007(3) 1.047(6) 0.479(3) 0.12(3) Uani 0.219(13) 1 d D U P D -2
H94E H -0.0288 1.0600 0.4528 0.142 Uiso 0.219(13) 1 calc R U P D -2
H94F H -0.0016 0.9819 0.4788 0.142 Uiso 0.219(13) 1 calc R U P D -2
C95C C 0.029(3) 1.099(7) 0.473(4) 0.12(3) Uani 0.219(13) 1 d D U P D -2
H95E H 0.0527 1.0717 0.4934 0.147 Uiso 0.219(13) 1 calc R U P D -2
H95F H 0.0329 1.0909 0.4431 0.147 Uiso 0.219(13) 1 calc R U P D -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.29(3) . ?
N1 C1 1.323(18) . ?
N1 Zn4 2.076(11) 1_554 ?
C1 C2 1.379(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.34(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(19) . ?
C3 C6 1.496(18) . ?
C4 C5 1.40(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 N4 1.33(2) . ?
C6 N2 1.350(17) . ?
N2 C7 1.336(19) . ?
C7 N3 1.33(2) . ?
C7 C11 1.516(16) . ?
N3 C8 1.331(17) . ?
C8 N4 1.319(18) . ?
C8 C16 1.50(2) . ?
N5 C9 1.30(2) . ?
N5 C13 1.350(18) . ?
N5 Zn2 2.073(11) 3_545 ?
C9 C10 1.39(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.34(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.41(2) . ?
C12 C13 1.373(17) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
N6 C18 1.326(19) . ?
N6 C14 1.35(2) . ?
N6 Zn1 2.065(13) . ?
C14 C15 1.37(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.41(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.38(2) . ?
C17 C18 1.36(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
I1 Zn1 2.587(17) . ?
I2 Zn1 2.56(2) . ?
I5A Zn3 2.549(3) . ?
I6A Zn3 2.500(8) . ?
I9A Zn5 2.536(4) . ?
I10A Zn5 2.566(6) . ?
I1B Zn1 2.510(7) . ?
Zn1 N7 2.045(13) . ?
Zn1 I2B 2.536(4) . ?
I5B Zn3 2.28(5) . ?
I6B Zn3 2.66(3) . ?
I9B Zn5 2.52(2) . ?
I10B Zn5 2.45(2) . ?
N7 C23 1.34(2) . ?
N7 C19 1.37(2) . ?
C19 C20 1.34(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.37(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.36(2) . ?
C21 C24 1.47(2) . ?
C22 C23 1.41(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 N8 1.34(2) . ?
C24 N10 1.35(2) . ?
N8 C25 1.330(19) . ?
C25 N9 1.320(19) . ?
C25 C34 1.51(2) . ?
N9 C26 1.339(19) . ?
C26 N10 1.326(19) . ?
C26 C29 1.46(2) . ?
N11 C27 1.330(19) . ?
N11 C31 1.356(18) . ?
N11 Zn2 2.064(12) . ?
C27 C28 1.37(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.40(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.41(2) . ?
C30 C31 1.35(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
I3 Zn2 2.536(2) . ?
Zn2 N5 2.073(11) 3_455 ?
Zn2 I4 2.521(3) . ?
N12 C36 1.34(2) . ?
N12 C32 1.35(2) . ?
N12 Zn3 2.084(13) . ?
C32 C33 1.36(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.36(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.40(2) . ?
C35 C36 1.37(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Zn3 N13 2.071(12) . ?
N13 C37 1.29(2) . ?
N13 C41 1.359(18) . ?
C37 C38 1.38(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.35(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.41(2) . ?
C39 C42 1.475(19) . ?
C40 C41 1.35(2) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 N16 1.343(17) . ?
C42 N14 1.35(2) . ?
N14 C43 1.318(17) . ?
C43 N15 1.359(17) . ?
C43 C47 1.49(2) . ?
N15 C44 1.33(2) . ?
C44 N16 1.325(19) . ?
C44 C52 1.466(19) . ?
N17 C45 1.33(2) . ?
N17 C49 1.34(2) . ?
N17 Zn5 2.084(14) . ?
C45 C46 1.37(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.44(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.35(2) . ?
C48 C49 1.38(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
N18 C50 1.326(17) . ?
N18 C54 1.35(2) . ?
N18 Zn6 2.067(12) 3 ?
C50 C51 1.38(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.38(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.400(19) . ?
C53 C54 1.39(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
I7 Zn4 2.489(3) . ?
Zn4 N1 2.076(12) 1_556 ?
Zn4 N19 2.093(12) . ?
Zn4 I8 2.532(3) . ?
N19 C59 1.31(2) . ?
N19 C55 1.34(2) . ?
C55 C56 1.40(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.37(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.41(2) . ?
C57 C60 1.48(2) . ?
C58 C59 1.38(2) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 N20 1.320(19) . ?
C60 N22 1.339(19) . ?
N20 C61 1.33(2) . ?
C61 N21 1.32(2) . ?
C61 C70 1.51(2) . ?
N21 C62 1.31(2) . ?
C62 N22 1.33(2) . ?
C62 C65 1.50(2) . ?
N23 C67 1.30(3) . ?
N23 C63 1.32(2) . ?
N23 Zn5 2.067(14) . ?
C63 C64 1.35(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.36(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.41(3) . ?
C66 C67 1.34(3) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
N24 C72 1.301(19) . ?
N24 C68 1.30(2) . ?
N24 Zn6 2.077(13) . ?
C68 C69 1.39(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.35(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.38(2) . ?
C71 C72 1.38(2) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
I11 Zn6 2.518(2) . ?
Zn6 N18 2.067(12) 3_445 ?
Zn6 I12 2.522(3) . ?
C101 C102 1.45(3) . ?
C101 C110 1.51(3) . ?
C101 H73 0.9900 . ?
C101 H74 0.9900 . ?
C102 C103 1.55(3) . ?
C102 H75 0.9900 . ?
C102 H76 0.9900 . ?
C103 O101 1.19(3) . ?
C103 C104 1.48(4) . ?
C104 C105 1.32(3) . ?
C104 H85 0.9500 . ?
C105 C106 1.43(3) . ?
C105 C110 1.54(2) . ?
C106 C107 1.48(4) . ?
C106 H77 0.9900 . ?
C106 H78 0.9900 . ?
C107 C108 1.62(3) . ?
C107 H79 0.9900 . ?
C107 H80 0.9900 . ?
C108 C114 1.50(3) . ?
C108 C109 1.55(3) . ?
C108 H86 1.0000 . ?
C109 C111 1.53(3) . ?
C109 C110 1.57(3) . ?
C109 H87 1.0000 . ?
C110 C119 1.50(2) . ?
C111 O102 1.20(3) . ?
C111 C112 1.46(3) . ?
C112 C113 1.61(3) . ?
C112 H88 0.9900 . ?
C112 H89 0.9900 . ?
C113 C118 1.48(3) . ?
C113 C114 1.49(3) . ?
C113 C117 1.59(3) . ?
C114 C115 1.54(4) . ?
C114 H90 1.0000 . ?
C115 C116 1.57(4) . ?
C115 H81 0.9900 . ?
C115 H82 0.9900 . ?
C116 C117 1.42(4) . ?
C116 H83 0.9900 . ?
C116 H84 0.9900 . ?
C117 O103 1.41(3) . ?
C117 H91 1.0000 . ?
C118 H93 0.9800 . ?
C118 H94 0.9800 . ?
C118 H95 0.9800 . ?
C119 H96 0.9800 . ?
C119 H97 0.9800 . ?
C119 H98 0.9800 . ?
O103 H92 0.8400 . ?
C201 C202 1.46(4) . ?
C201 C210 1.51(3) . ?
C201 H135 0.9900 . ?
C201 H136 0.9900 . ?
C202 C203 1.56(4) . ?
C202 H137 0.9900 . ?
C202 H138 0.9900 . ?
C203 O201 1.18(3) . ?
C203 C204 1.48(4) . ?
C204 C205 1.30(3) . ?
C204 H139 0.9500 . ?
C205 C206 1.42(4) . ?
C205 C210 1.55(3) . ?
C206 C207 1.49(4) . ?
C206 H140 0.9900 . ?
C206 H141 0.9900 . ?
C207 C208 1.62(3) . ?
C207 H142 0.9900 . ?
C207 H143 0.9900 . ?
C208 C214 1.51(3) . ?
C208 C209 1.55(3) . ?
C208 H144 1.0000 . ?
C209 C211 1.53(3) . ?
C209 C210 1.55(3) . ?
C209 H145 1.0000 . ?
C210 C219 1.51(3) . ?
C211 O202 1.20(3) . ?
C211 C212 1.46(3) . ?
C212 C213 1.61(4) . ?
C212 H146 0.9900 . ?
C212 H147 0.9900 . ?
C213 C218 1.48(3) . ?
C213 C214 1.48(3) . ?
C213 C217 1.57(3) . ?
C214 C215 1.54(4) . ?
C214 H148 1.0000 . ?
C215 C216 1.56(4) . ?
C215 H149 0.9900 . ?
C215 H150 0.9900 . ?
C216 C217 1.43(4) . ?
C216 H151 0.9900 . ?
C216 H152 0.9900 . ?
C217 O203 1.42(3) . ?
C217 H153 1.0000 . ?
C218 H154 0.9800 . ?
C218 H155 0.9800 . ?
C218 H156 0.9800 . ?
C219 H157 0.9800 . ?
C219 H158 0.9800 . ?
C219 H159 0.9800 . ?
O203 H160 0.8400 . ?
C301 C302 1.46(4) . ?
C301 C310 1.50(4) . ?
C301 H161 0.9900 . ?
C301 H162 0.9900 . ?
C302 C303 1.55(4) . ?
C302 H163 0.9900 . ?
C302 H164 0.9900 . ?
C303 O301 1.18(3) . ?
C303 C304 1.46(4) . ?
C304 C305 1.32(4) . ?
C304 H181 0.9500 . ?
C305 C306 1.41(4) . ?
C305 C310 1.54(3) . ?
C306 C307 1.47(4) . ?
C306 H165 0.9900 . ?
C306 H166 0.9900 . ?
C307 C308 1.62(3) . ?
C307 H167 0.9900 . ?
C307 H168 0.9900 . ?
C308 C314 1.52(3) . ?
C308 C309 1.55(3) . ?
C308 H182 1.0000 . ?
C309 C311 1.54(3) . ?
C309 C310 1.55(3) . ?
C309 H183 1.0000 . ?
C310 C319 1.50(3) . ?
C311 O302 1.20(3) . ?
C311 C312 1.47(3) . ?
C312 C313 1.61(4) . ?
C312 H169 0.9900 . ?
C312 H170 0.9900 . ?
C313 C314 1.50(3) . ?
C313 C318 1.50(3) . ?
C313 C317 1.58(4) . ?
C314 C315 1.56(4) . ?
C314 H184 1.0000 . ?
C315 C316 1.58(4) . ?
C315 H171 0.9900 . ?
C315 H172 0.9900 . ?
C316 C317 1.44(4) . ?
C316 H173 0.9900 . ?
C316 H174 0.9900 . ?
C317 O303 1.40(3) . ?
C317 H185 1.0000 . ?
C318 H175 0.9800 . ?
C318 H176 0.9800 . ?
C318 H177 0.9800 . ?
C319 H178 0.9800 . ?
C319 H179 0.9800 . ?
C319 H180 0.9800 . ?
O303 H186 0.8400 . ?
C90A C95A 1.54(3) . ?
C90A C91A 1.55(3) . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
C91A C92A 1.55(3) . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
C92A C93A 1.56(3) . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
C93A C94A 1.56(3) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C94A C95A 1.54(3) . ?
C94A H94A 0.9900 . ?
C94A H94B 0.9900 . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C90B C91B 1.54(3) . ?
C90B C95B 1.55(3) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C91B C92B 1.53(3) . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C92B C93B 1.53(3) . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
C93B C94B 1.55(3) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C94B C95B 1.54(3) . ?
C94B H94C 0.9900 . ?
C94B H94D 0.9900 . ?
C95B H95C 0.9900 . ?
C95B H95D 0.9900 . ?
C90C C95C 1.52(3) . ?
C90C C91C 1.52(3) . ?
C90C H90E 0.9900 . ?
C90C H90F 0.9900 . ?
C91C C92C 1.52(3) . ?
C91C H91E 0.9900 . ?
C91C H91F 0.9900 . ?
C92C C93C 1.52(3) . ?
C92C H92E 0.9900 . ?
C92C H92F 0.9900 . ?
C93C C94C 1.52(3) . ?
C93C H93E 0.9900 . ?
C93C H93F 0.9900 . ?
C94C C95C 1.52(3) . ?
C94C H94E 0.9900 . ?
C94C H94F 0.9900 . ?
C95C H95E 0.9900 . ?
C95C H95F 0.9900 . ?

loop_
_geom_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
_geom_angle_publ_flag
C5 N1 C1 117.5(14) . . ?
C5 N1 Zn4 119.4(11) . 1_554 ?
C1 N1 Zn4 122.2(11) . 1_554 ?
N1 C1 C2 123.2(16) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.5(14) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 118.4(14) . . ?
C2 C3 C6 124.1(13) . . ?
C4 C3 C6 117.4(15) . . ?
C5 C4 C3 116.9(17) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 H4 121.5 . . ?
N1 C5 C4 124.3(17) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
N4 C6 N2 125.7(13) . . ?
N4 C6 C3 117.3(12) . . ?
N2 C6 C3 117.0(13) . . ?
C7 N2 C6 111.7(13) . . ?
N3 C7 N2 129.0(12) . . ?
N3 C7 C11 116.1(12) . . ?
N2 C7 C11 114.9(14) . . ?
C8 N3 C7 111.5(12) . . ?
N4 C8 N3 127.5(15) . . ?
N4 C8 C16 116.3(13) . . ?
N3 C8 C16 116.2(13) . . ?
C8 N4 C6 114.4(12) . . ?
C9 N5 C13 119.0(12) . . ?
C9 N5 Zn2 119.3(9) . 3_545 ?
C13 N5 Zn2 121.7(10) . 3_545 ?
N5 C9 C10 122.8(14) . . ?
N5 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 119.8(16) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 117.4(13) . . ?
C10 C11 C7 122.9(15) . . ?
C12 C11 C7 119.7(12) . . ?
C13 C12 C11 119.8(13) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N5 C13 C12 121.0(15) . . ?
N5 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C18 N6 C14 116.7(14) . . ?
C18 N6 Zn1 125.1(11) . . ?
C14 N6 Zn1 118.3(10) . . ?
N6 C14 C15 122.5(14) . . ?
N6 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 119.1(15) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 118.0(15) . . ?
C17 C16 C8 123.4(13) . . ?
C15 C16 C8 118.4(13) . . ?
C18 C17 C16 118.5(13) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
N6 C18 C17 125.0(14) . . ?
N6 C18 H18 117.5 . . ?
C17 C18 H18 117.5 . . ?
N7 Zn1 N6 103.8(6) . . ?
N7 Zn1 I1B 109.6(5) . . ?
N6 Zn1 I1B 105.7(4) . . ?
N7 Zn1 I2B 104.5(4) . . ?
N6 Zn1 I2B 113.4(4) . . ?
I1B Zn1 I2B 118.8(3) . . ?
N7 Zn1 I2 104.8(5) . . ?
N6 Zn1 I2 109.9(9) . . ?
N7 Zn1 I1 106.2(7) . . ?
N6 Zn1 I1 106.2(6) . . ?
I2 Zn1 I1 124.2(10) . . ?
C23 N7 C19 116.9(14) . . ?
C23 N7 Zn1 119.3(11) . . ?
C19 N7 Zn1 123.6(11) . . ?
C20 C19 N7 122.9(16) . . ?
C20 C19 H19 118.5 . . ?
N7 C19 H19 118.5 . . ?
C19 C20 C21 120.4(18) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 118.7(17) . . ?
C22 C21 C24 119.6(15) . . ?
C20 C21 C24 121.6(15) . . ?
C21 C22 C23 119.3(18) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N7 C23 C22 121.6(17) . . ?
N7 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
N8 C24 N10 124.1(14) . . ?
N8 C24 C21 119.5(14) . . ?
N10 C24 C21 116.4(14) . . ?
C25 N8 C24 114.4(13) . . ?
N9 C25 N8 126.7(15) . . ?
N9 C25 C34 115.2(13) . . ?
N8 C25 C34 117.9(13) . . ?
C25 N9 C26 113.9(12) . . ?
N10 C26 N9 125.8(14) . . ?
N10 C26 C29 118.2(13) . . ?
N9 C26 C29 116.0(12) . . ?
C26 N10 C24 114.8(13) . . ?
C27 N11 C31 118.4(13) . . ?
C27 N11 Zn2 119.5(10) . . ?
C31 N11 Zn2 122.1(10) . . ?
N11 C27 C28 123.3(14) . . ?
N11 C27 H27 118.3 . . ?
C28 C27 H27 118.3 . . ?
C27 C28 C29 118.6(14) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C28 C29 C30 117.5(14) . . ?
C28 C29 C26 120.2(13) . . ?
C30 C29 C26 122.3(13) . . ?
C31 C30 C29 120.1(14) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 N11 121.9(14) . . ?
C30 C31 H31 119.0 . . ?
N11 C31 H31 119.0 . . ?
N11 Zn2 N5 101.9(5) . 3_455 ?
N11 Zn2 I4 105.0(4) . . ?
N5 Zn2 I4 107.1(4) 3_455 . ?
N11 Zn2 I3 105.4(3) . . ?
N5 Zn2 I3 109.3(3) 3_455 . ?
I4 Zn2 I3 125.64(9) . . ?
C36 N12 C32 117.9(13) . . ?
C36 N12 Zn3 118.5(10) . . ?
C32 N12 Zn3 122.9(10) . . ?
N12 C32 C33 121.8(14) . . ?
N12 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C34 121.2(15) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C35 117.3(15) . . ?
C33 C34 C25 121.8(13) . . ?
C35 C34 C25 120.9(13) . . ?
C36 C35 C34 119.2(15) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
N12 C36 C35 122.5(14) . . ?
N12 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
N13 Zn3 N12 98.3(5) . . ?
N13 Zn3 I5B 107.2(13) . . ?
N12 Zn3 I5B 105.9(9) . . ?
N13 Zn3 I6A 111.5(4) . . ?
N12 Zn3 I6A 105.8(4) . . ?
N13 Zn3 I5A 100.7(4) . . ?
N12 Zn3 I5A 107.3(4) . . ?
I6A Zn3 I5A 129.1(2) . . ?
N13 Zn3 I6B 104.6(7) . . ?
N12 Zn3 I6B 103.5(8) . . ?
I5B Zn3 I6B 132.4(10) . . ?
C37 N13 C41 116.6(13) . . ?
C37 N13 Zn3 118.9(10) . . ?
C41 N13 Zn3 123.2(11) . . ?
N13 C37 C38 125.2(15) . . ?
N13 C37 H37 117.4 . . ?
C38 C37 H37 117.4 . . ?
C39 C38 C37 118.1(17) . . ?
C39 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
C38 C39 C40 118.4(14) . . ?
C38 C39 C42 120.8(15) . . ?
C40 C39 C42 120.8(12) . . ?
C41 C40 C39 118.9(13) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 N13 122.7(16) . . ?
C40 C41 H41 118.6 . . ?
N13 C41 H41 118.6 . . ?
N16 C42 N14 122.5(13) . . ?
N16 C42 C39 120.2(14) . . ?
N14 C42 C39 117.3(12) . . ?
C43 N14 C42 116.4(12) . . ?
N14 C43 N15 124.5(15) . . ?
N14 C43 C47 115.2(13) . . ?
N15 C43 C47 120.3(13) . . ?
C44 N15 C43 114.5(12) . . ?
N16 C44 N15 124.8(13) . . ?
N16 C44 C52 116.5(14) . . ?
N15 C44 C52 118.6(13) . . ?
C44 N16 C42 116.8(14) . . ?
C45 N17 C49 117.1(15) . . ?
C45 N17 Zn5 124.7(11) . . ?
C49 N17 Zn5 118.0(11) . . ?
N17 C45 C46 123.9(15) . . ?
N17 C45 H45 118.0 . . ?
C46 C45 H45 118.0 . . ?
C45 C46 C47 117.7(15) . . ?
C45 C46 H46 121.1 . . ?
C47 C46 H46 121.1 . . ?
C48 C47 C46 118.2(15) . . ?
C48 C47 C43 120.7(15) . . ?
C46 C47 C43 121.1(13) . . ?
C47 C48 C49 119.0(16) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
N17 C49 C48 123.8(16) . . ?
N17 C49 H49 118.1 . . ?
C48 C49 H49 118.1 . . ?
C50 N18 C54 118.3(13) . . ?
C50 N18 Zn6 122.9(12) . 3 ?
C54 N18 Zn6 118.8(9) . 3 ?
N18 C50 C51 123.6(16) . . ?
N18 C50 H50 118.2 . . ?
C51 C50 H50 118.2 . . ?
C50 C51 C52 118.7(14) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 H51 120.7 . . ?
C51 C52 C53 119.1(14) . . ?
C51 C52 C44 119.6(13) . . ?
C53 C52 C44 121.3(15) . . ?
C54 C53 C52 118.1(16) . . ?
C54 C53 H53 121.0 . . ?
C52 C53 H53 121.0 . . ?
N18 C54 C53 122.2(13) . . ?
N18 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
N1 Zn4 N19 99.1(5) 1_556 . ?
N1 Zn4 I7 108.5(4) 1_556 . ?
N19 Zn4 I7 105.7(4) . . ?
N1 Zn4 I8 103.0(4) 1_556 . ?
N19 Zn4 I8 107.7(4) . . ?
I7 Zn4 I8 129.02(11) . . ?
C59 N19 C55 118.8(14) . . ?
C59 N19 Zn4 120.7(11) . . ?
C55 N19 Zn4 119.7(10) . . ?
N19 C55 C56 121.1(14) . . ?
N19 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C57 C56 C55 119.9(15) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 118.0(15) . . ?
C56 C57 C60 121.1(14) . . ?
C58 C57 C60 121.0(14) . . ?
C59 C58 C57 118.0(15) . . ?
C59 C58 H58 121.0 . . ?
C57 C58 H58 121.0 . . ?
N19 C59 C58 124.0(16) . . ?
N19 C59 H59 118.0 . . ?
C58 C59 H59 118.0 . . ?
N20 C60 N22 124.7(14) . . ?
N20 C60 C57 118.0(13) . . ?
N22 C60 C57 117.2(13) . . ?
C60 N20 C61 115.0(13) . . ?
N21 C61 N20 125.1(13) . . ?
N21 C61 C70 117.1(13) . . ?
N20 C61 C70 117.8(13) . . ?
C62 N21 C61 114.9(14) . . ?
N21 C62 N22 125.7(15) . . ?
N21 C62 C65 117.0(14) . . ?
N22 C62 C65 117.2(15) . . ?
C62 N22 C60 114.3(13) . . ?
C67 N23 C63 115.2(15) . . ?
C67 N23 Zn5 120.0(12) . . ?
C63 N23 Zn5 124.8(12) . . ?
N23 C63 C64 123.7(17) . . ?
N23 C63 H63 118.1 . . ?
C64 C63 H63 118.1 . . ?
C63 C64 C65 120.5(16) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C64 C65 C66 116.0(16) . . ?
C64 C65 C62 123.3(14) . . ?
C66 C65 C62 120.7(16) . . ?
C67 C66 C65 118(2) . . ?
C67 C66 H66 121.2 . . ?
C65 C66 H66 121.2 . . ?
N23 C67 C66 127(2) . . ?
N23 C67 H67 116.7 . . ?
C66 C67 H67 116.7 . . ?
N23 Zn5 N17 100.8(6) . . ?
N23 Zn5 I10B 111.6(7) . . ?
N17 Zn5 I10B 106.6(7) . . ?
N23 Zn5 I9B 105.7(6) . . ?
N17 Zn5 I9B 106.9(10) . . ?
I10B Zn5 I9B 123.0(9) . . ?
N23 Zn5 I9A 107.1(4) . . ?
N17 Zn5 I9A 112.5(4) . . ?
N23 Zn5 I10A 107.9(5) . . ?
N17 Zn5 I10A 105.4(4) . . ?
I9A Zn5 I10A 121.2(2) . . ?
C72 N24 C68 118.4(14) . . ?
C72 N24 Zn6 123.2(11) . . ?
C68 N24 Zn6 118.4(11) . . ?
N24 C68 C69 121.9(17) . . ?
N24 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C70 C69 C68 119.1(16) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C69 C70 C71 119.9(14) . . ?
C69 C70 C61 120.8(14) . . ?
C71 C70 C61 118.9(14) . . ?
C70 C71 C72 115.8(15) . . ?
C70 C71 H71 122.1 . . ?
C72 C71 H71 122.1 . . ?
N24 C72 C71 124.7(16) . . ?
N24 C72 H72 117.6 . . ?
C71 C72 H72 117.6 . . ?
N18 Zn6 N24 100.8(5) 3_445 . ?
N18 Zn6 I11 107.8(4) 3_445 . ?
N24 Zn6 I11 107.7(4) . . ?
N18 Zn6 I12 107.0(4) 3_445 . ?
N24 Zn6 I12 107.4(4) . . ?
I11 Zn6 I12 123.85(10) . . ?
C102 C101 C110 119(2) . . ?
C102 C101 H73 107.6 . . ?
C110 C101 H73 107.6 . . ?
C102 C101 H74 107.6 . . ?
C110 C101 H74 107.6 . . ?
H73 C101 H74 107.0 . . ?
C101 C102 C103 110(2) . . ?
C101 C102 H75 109.6 . . ?
C103 C102 H75 109.6 . . ?
C101 C102 H76 109.6 . . ?
C103 C102 H76 109.6 . . ?
H75 C102 H76 108.1 . . ?
O101 C103 C104 123(3) . . ?
O101 C103 C102 120(3) . . ?
C104 C103 C102 117.1(19) . . ?
C105 C104 C103 123(2) . . ?
C105 C104 H85 118.4 . . ?
C103 C104 H85 118.4 . . ?
C104 C105 C106 118(2) . . ?
C104 C105 C110 123(2) . . ?
C106 C105 C110 119.3(19) . . ?
C105 C106 C107 115(2) . . ?
C105 C106 H77 108.6 . . ?
C107 C106 H77 108.6 . . ?
C105 C106 H78 108.6 . . ?
C107 C106 H78 108.6 . . ?
H77 C106 H78 107.6 . . ?
C106 C107 C108 110.6(19) . . ?
C106 C107 H79 109.5 . . ?
C108 C107 H79 109.5 . . ?
C106 C107 H80 109.5 . . ?
C108 C107 H80 109.5 . . ?
H79 C107 H80 108.1 . . ?
C114 C108 C109 111.2(17) . . ?
C114 C108 C107 114.2(19) . . ?
C109 C108 C107 108.0(18) . . ?
C114 C108 H86 107.7 . . ?
C109 C108 H86 107.7 . . ?
C107 C108 H86 107.7 . . ?
C111 C109 C108 109.4(17) . . ?
C111 C109 C110 114.1(17) . . ?
C108 C109 C110 115.9(16) . . ?
C111 C109 H87 105.4 . . ?
C108 C109 H87 105.4 . . ?
C110 C109 H87 105.4 . . ?
C119 C110 C101 110.3(19) . . ?
C119 C110 C105 104.8(15) . . ?
C101 C110 C105 109.3(17) . . ?
C119 C110 C109 113.1(16) . . ?
C101 C110 C109 111.8(17) . . ?
C105 C110 C109 107.2(18) . . ?
O102 C111 C112 121(2) . . ?
O102 C111 C109 123(2) . . ?
C112 C111 C109 116(2) . . ?
C111 C112 C113 108.5(19) . . ?
C111 C112 H88 110.0 . . ?
C113 C112 H88 110.0 . . ?
C111 C112 H89 110.0 . . ?
C113 C112 H89 110.0 . . ?
H88 C112 H89 108.4 . . ?
C118 C113 C114 114.9(18) . . ?
C118 C113 C117 111(2) . . ?
C114 C113 C117 100.0(19) . . ?
C118 C113 C112 109(2) . . ?
C114 C113 C112 106(2) . . ?
C117 C113 C112 116.0(18) . . ?
C113 C114 C108 112.2(17) . . ?
C113 C114 C115 101(2) . . ?
C108 C114 C115 119(2) . . ?
C113 C114 H90 108.3 . . ?
C108 C114 H90 108.3 . . ?
C115 C114 H90 108.3 . . ?
C114 C115 C116 103(3) . . ?
C114 C115 H81 111.2 . . ?
C116 C115 H81 111.2 . . ?
C114 C115 H82 111.2 . . ?
C116 C115 H82 111.2 . . ?
H81 C115 H82 109.1 . . ?
C117 C116 C115 108(3) . . ?
C117 C116 H83 110.1 . . ?
C115 C116 H83 110.1 . . ?
C117 C116 H84 110.1 . . ?
C115 C116 H84 110.1 . . ?
H83 C116 H84 108.4 . . ?
O103 C117 C116 110(3) . . ?
O103 C117 C113 115(2) . . ?
C116 C117 C113 102(2) . . ?
O103 C117 H91 110.0 . . ?
C116 C117 H91 110.0 . . ?
C113 C117 H91 110.0 . . ?
C113 C118 H93 109.5 . . ?
C113 C118 H94 109.5 . . ?
H93 C118 H94 109.5 . . ?
C113 C118 H95 109.5 . . ?
H93 C118 H95 109.5 . . ?
H94 C118 H95 109.5 . . ?
C110 C119 H96 109.5 . . ?
C110 C119 H97 109.5 . . ?
H96 C119 H97 109.5 . . ?
C110 C119 H98 109.5 . . ?
H96 C119 H98 109.5 . . ?
H97 C119 H98 109.5 . . ?
C117 O103 H92 109.5 . . ?
C202 C201 C210 118(3) . . ?
C202 C201 H135 107.9 . . ?
C210 C201 H135 107.9 . . ?
C202 C201 H136 107.9 . . ?
C210 C201 H136 107.9 . . ?
H135 C201 H136 107.2 . . ?
C201 C202 C203 112(3) . . ?
C201 C202 H137 109.2 . . ?
C203 C202 H137 109.2 . . ?
C201 C202 H138 109.2 . . ?
C203 C202 H138 109.2 . . ?
H137 C202 H138 107.9 . . ?
O201 C203 C204 126(5) . . ?
O201 C203 C202 118(4) . . ?
C204 C203 C202 113(3) . . ?
C205 C204 C203 124(3) . . ?
C205 C204 H139 118.1 . . ?
C203 C204 H139 118.1 . . ?
C204 C205 C206 116(3) . . ?
C204 C205 C210 126(3) . . ?
C206 C205 C210 118(3) . . ?
C205 C206 C207 114(3) . . ?
C205 C206 H140 108.9 . . ?
C207 C206 H140 108.9 . . ?
C205 C206 H141 108.9 . . ?
C207 C206 H141 108.9 . . ?
H140 C206 H141 107.7 . . ?
C206 C207 C208 112(3) . . ?
C206 C207 H142 109.2 . . ?
C208 C207 H142 109.2 . . ?
C206 C207 H143 109.2 . . ?
C208 C207 H143 109.2 . . ?
H142 C207 H143 107.9 . . ?
C214 C208 C209 110(2) . . ?
C214 C208 C207 112(3) . . ?
C209 C208 C207 107(2) . . ?
C214 C208 H144 109.2 . . ?
C209 C208 H144 109.2 . . ?
C207 C208 H144 109.2 . . ?
C211 C209 C208 109(2) . . ?
C211 C209 C210 117(3) . . ?
C208 C209 C210 115(2) . . ?
C211 C209 H145 105.1 . . ?
C208 C209 H145 105.1 . . ?
C210 C209 H145 105.1 . . ?
C219 C210 C201 110(3) . . ?
C219 C210 C205 106(3) . . ?
C201 C210 C205 106(3) . . ?
C219 C210 C209 111(3) . . ?
C201 C210 C209 114(3) . . ?
C205 C210 C209 110(3) . . ?
O202 C211 C212 121(3) . . ?
O202 C211 C209 121(3) . . ?
C212 C211 C209 118(3) . . ?
C211 C212 C213 110(2) . . ?
C211 C212 H146 109.7 . . ?
C213 C212 H146 109.7 . . ?
C211 C212 H147 109.7 . . ?
C213 C212 H147 109.7 . . ?
H146 C212 H147 108.2 . . ?
C218 C213 C214 119(3) . . ?
C218 C213 C217 110(2) . . ?
C214 C213 C217 101(2) . . ?
C218 C213 C212 106(2) . . ?
C214 C213 C212 107(2) . . ?
C217 C213 C212 115(2) . . ?
C213 C214 C208 110(2) . . ?
C213 C214 C215 102(2) . . ?
C208 C214 C215 119(2) . . ?
C213 C214 H148 108.3 . . ?
C208 C214 H148 108.2 . . ?
C215 C214 H148 108.3 . . ?
C214 C215 C216 102(3) . . ?
C214 C215 H149 111.3 . . ?
C216 C215 H149 111.3 . . ?
C214 C215 H150 111.3 . . ?
C216 C215 H150 111.3 . . ?
H149 C215 H150 109.2 . . ?
C217 C216 C215 108(3) . . ?
C217 C216 H151 110.2 . . ?
C215 C216 H151 110.2 . . ?
C217 C216 H152 110.2 . . ?
C215 C216 H152 110.2 . . ?
H151 C216 H152 108.5 . . ?
O203 C217 C216 105(3) . . ?
O203 C217 C213 118(3) . . ?
C216 C217 C213 105(3) . . ?
O203 C217 H153 109.4 . . ?
C216 C217 H153 109.4 . . ?
C213 C217 H153 109.4 . . ?
C213 C218 H154 109.5 . . ?
C213 C218 H155 109.5 . . ?
H154 C218 H155 109.5 . . ?
C213 C218 H156 109.5 . . ?
H154 C218 H156 109.5 . . ?
H155 C218 H156 109.5 . . ?
C210 C219 H157 109.5 . . ?
C210 C219 H158 109.5 . . ?
H157 C219 H158 109.5 . . ?
C210 C219 H159 109.5 . . ?
H157 C219 H159 109.5 . . ?
H158 C219 H159 109.5 . . ?
C217 O203 H160 109.5 . . ?
C302 C301 C310 118(3) . . ?
C302 C301 H161 107.7 . . ?
C310 C301 H161 107.7 . . ?
C302 C301 H162 107.7 . . ?
C310 C301 H162 107.7 . . ?
H161 C301 H162 107.1 . . ?
C301 C302 C303 116(4) . . ?
C301 C302 H163 108.4 . . ?
C303 C302 H163 108.4 . . ?
C301 C302 H164 108.4 . . ?
C303 C302 H164 108.4 . . ?
H163 C302 H164 107.4 . . ?
O301 C303 C304 126(4) . . ?
O301 C303 C302 121(4) . . ?
C304 C303 C302 113(3) . . ?
C305 C304 C303 121(4) . . ?
C305 C304 H181 119.3 . . ?
C303 C304 H181 119.3 . . ?
C304 C305 C306 115(3) . . ?
C304 C305 C310 128(4) . . ?
C306 C305 C310 116(3) . . ?
C305 C306 C307 120(4) . . ?
C305 C306 H165 107.3 . . ?
C307 C306 H165 107.3 . . ?
C305 C306 H166 107.3 . . ?
C307 C306 H166 107.3 . . ?
H165 C306 H166 106.9 . . ?
C306 C307 C308 111(3) . . ?
C306 C307 H167 109.4 . . ?
C308 C307 H167 109.4 . . ?
C306 C307 H168 109.4 . . ?
C308 C307 H168 109.4 . . ?
H167 C307 H168 108.0 . . ?
C314 C308 C309 115(3) . . ?
C314 C308 C307 116(3) . . ?
C309 C308 C307 101(3) . . ?
C314 C308 H182 107.9 . . ?
C309 C308 H182 107.9 . . ?
C307 C308 H182 107.9 . . ?
C311 C309 C308 108(3) . . ?
C311 C309 C310 113(2) . . ?
C308 C309 C310 116(3) . . ?
C311 C309 H183 106.3 . . ?
C308 C309 H183 106.3 . . ?
C310 C309 H183 106.3 . . ?
C301 C310 C319 108(3) . . ?
C301 C310 C305 106(3) . . ?
C319 C310 C305 106(3) . . ?
C301 C310 C309 111(3) . . ?
C319 C310 C309 116(3) . . ?
C305 C310 C309 109(3) . . ?
O302 C311 C312 125(4) . . ?
O302 C311 C309 118(3) . . ?
C312 C311 C309 117(3) . . ?
C311 C312 C313 112(3) . . ?
C311 C312 H169 109.2 . . ?
C313 C312 H169 109.2 . . ?
C311 C312 H170 109.2 . . ?
C313 C312 H170 109.2 . . ?
H169 C312 H170 107.9 . . ?
C314 C313 C318 122(3) . . ?
C314 C313 C317 101(2) . . ?
C318 C313 C317 105(3) . . ?
C314 C313 C312 104(3) . . ?
C318 C313 C312 111(3) . . ?
C317 C313 C312 114(3) . . ?
C313 C314 C308 114(3) . . ?
C313 C314 C315 97(3) . . ?
C308 C314 C315 121(3) . . ?
C313 C314 H184 108.0 . . ?
C308 C314 H184 108.0 . . ?
C315 C314 H184 108.0 . . ?
C314 C315 C316 104(3) . . ?
C314 C315 H171 110.9 . . ?
C316 C315 H171 110.9 . . ?
C314 C315 H172 110.9 . . ?
C316 C315 H172 110.9 . . ?
H171 C315 H172 109.0 . . ?
C317 C316 C315 107(3) . . ?
C317 C316 H173 110.4 . . ?
C315 C316 H173 110.4 . . ?
C317 C316 H174 110.4 . . ?
C315 C316 H174 110.4 . . ?
H173 C316 H174 108.6 . . ?
O303 C317 C316 107(4) . . ?
O303 C317 C313 117(3) . . ?
C316 C317 C313 101(3) . . ?
O303 C317 H185 110.5 . . ?
C316 C317 H185 110.5 . . ?
C313 C317 H185 110.5 . . ?
C313 C318 H175 109.5 . . ?
C313 C318 H176 109.5 . . ?
H175 C318 H176 109.5 . . ?
C313 C318 H177 109.5 . . ?
H175 C318 H177 109.5 . . ?
H176 C318 H177 109.5 . . ?
C310 C319 H178 109.5 . . ?
C310 C319 H179 109.5 . . ?
H178 C319 H179 109.5 . . ?
C310 C319 H180 109.5 . . ?
H178 C319 H180 109.5 . . ?
H179 C319 H180 109.5 . . ?
C317 O303 H186 109.5 . . ?
C95A C90A C91A 107(3) . . ?
C95A C90A H90A 110.3 . . ?
C91A C90A H90A 110.3 . . ?
C95A C90A H90B 110.3 . . ?
C91A C90A H90B 110.3 . . ?
H90A C90A H90B 108.5 . . ?
C92A C91A C90A 108(4) . . ?
C92A C91A H91A 110.1 . . ?
C90A C91A H91A 110.1 . . ?
C92A C91A H91B 110.1 . . ?
C90A C91A H91B 110.1 . . ?
H91A C91A H91B 108.4 . . ?
C91A C92A C93A 103(3) . . ?
C91A C92A H92A 111.1 . . ?
C93A C92A H92A 111.1 . . ?
C91A C92A H92B 111.1 . . ?
C93A C92A H92B 111.1 . . ?
H92A C92A H92B 109.1 . . ?
C92A C93A C94A 107(3) . . ?
C92A C93A H93A 110.3 . . ?
C94A C93A H93A 110.3 . . ?
C92A C93A H93B 110.3 . . ?
C94A C93A H93B 110.3 . . ?
H93A C93A H93B 108.6 . . ?
C95A C94A C93A 108(4) . . ?
C95A C94A H94A 110.2 . . ?
C93A C94A H94A 110.2 . . ?
C95A C94A H94B 110.2 . . ?
C93A C94A H94B 110.2 . . ?
H94A C94A H94B 108.5 . . ?
C90A C95A C94A 104(3) . . ?
C90A C95A H95A 111.0 . . ?
C94A C95A H95A 111.0 . . ?
C90A C95A H95B 111.0 . . ?
C94A C95A H95B 111.0 . . ?
H95A C95A H95B 109.0 . . ?
C91B C90B C95B 108(3) . . ?
C91B C90B H90C 110.2 . . ?
C95B C90B H90C 110.2 . . ?
C91B C90B H90D 110.2 . . ?
C95B C90B H90D 110.2 . . ?
H90C C90B H90D 108.5 . . ?
C92B C91B C90B 113(4) . . ?
C92B C91B H91C 109.1 . . ?
C90B C91B H91C 109.1 . . ?
C92B C91B H91D 109.1 . . ?
C90B C91B H91D 109.1 . . ?
H91C C91B H91D 107.8 . . ?
C93B C92B C91B 109(3) . . ?
C93B C92B H92C 109.9 . . ?
C91B C92B H92C 109.9 . . ?
C93B C92B H92D 109.9 . . ?
C91B C92B H92D 109.9 . . ?
H92C C92B H92D 108.3 . . ?
C92B C93B C94B 106(3) . . ?
C92B C93B H93C 110.5 . . ?
C94B C93B H93C 110.5 . . ?
C92B C93B H93D 110.5 . . ?
C94B C93B H93D 110.5 . . ?
H93C C93B H93D 108.7 . . ?
C95B C94B C93B 108(4) . . ?
C95B C94B H94C 110.0 . . ?
C93B C94B H94C 110.0 . . ?
C95B C94B H94D 110.0 . . ?
C93B C94B H94D 110.0 . . ?
H94C C94B H94D 108.4 . . ?
C94B C95B C90B 108(3) . . ?
C94B C95B H95C 110.1 . . ?
C90B C95B H95C 110.1 . . ?
C94B C95B H95D 110.1 . . ?
C90B C95B H95D 110.1 . . ?
H95C C95B H95D 108.4 . . ?
C95C C90C C91C 114(3) . . ?
C95C C90C H90E 108.7 . . ?
C91C C90C H90E 108.7 . . ?
C95C C90C H90F 108.7 . . ?
C91C C90C H90F 108.7 . . ?
H90E C90C H90F 107.6 . . ?
C92C C91C C90C 111(4) . . ?
C92C C91C H91E 109.4 . . ?
C90C C91C H91E 109.4 . . ?
C92C C91C H91F 109.4 . . ?
C90C C91C H91F 109.4 . . ?
H91E C91C H91F 108.0 . . ?
C91C C92C C93C 114(3) . . ?
C91C C92C H92E 108.8 . . ?
C93C C92C H92E 108.8 . . ?
C91C C92C H92F 108.8 . . ?
C93C C92C H92F 108.8 . . ?
H92E C92C H92F 107.7 . . ?
C92C C93C C94C 115(4) . . ?
C92C C93C H93E 108.6 . . ?
C94C C93C H93E 108.6 . . ?
C92C C93C H93F 108.6 . . ?
C94C C93C H93F 108.6 . . ?
H93E C93C H93F 107.6 . . ?
C93C C94C C95C 113(4) . . ?
C93C C94C H94E 109.0 . . ?
C95C C94C H94E 109.0 . . ?
C93C C94C H94F 109.0 . . ?
C95C C94C H94F 109.0 . . ?
H94E C94C H94F 107.8 . . ?
C90C C95C C94C 114(3) . . ?
C90C C95C H95E 108.8 . . ?
C94C C95C H95E 108.8 . . ?
C90C C95C H95F 108.7 . . ?
C94C C95C H95F 108.7 . . ?
H95E C95C H95F 107.6 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 4(3) . . . . ?
Zn4 N1 C1 C2 -165.2(13) 1_554 . . . ?
N1 C1 C2 C3 -3(3) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C1 C2 C3 C6 176.3(15) . . . . ?
C2 C3 C4 C5 4(4) . . . . ?
C6 C3 C4 C5 -174(2) . . . . ?
C1 N1 C5 C4 -1(5) . . . . ?
Zn4 N1 C5 C4 169(2) 1_554 . . . ?
C3 C4 C5 N1 -3(5) . . . . ?
C2 C3 C6 N4 -169.2(17) . . . . ?
C4 C3 C6 N4 8(2) . . . . ?
C2 C3 C6 N2 13(2) . . . . ?
C4 C3 C6 N2 -169.4(18) . . . . ?
N4 C6 N2 C7 4(2) . . . . ?
C3 C6 N2 C7 -178.7(13) . . . . ?
C6 N2 C7 N3 -3(2) . . . . ?
C6 N2 C7 C11 176.9(12) . . . . ?
N2 C7 N3 C8 -1(2) . . . . ?
C11 C7 N3 C8 179.8(12) . . . . ?
C7 N3 C8 N4 4(2) . . . . ?
C7 N3 C8 C16 -174.8(13) . . . . ?
N3 C8 N4 C6 -3(2) . . . . ?
C16 C8 N4 C6 175.6(14) . . . . ?
N2 C6 N4 C8 -1(2) . . . . ?
C3 C6 N4 C8 -179.0(14) . . . . ?
C13 N5 C9 C10 -3(2) . . . . ?
Zn2 N5 C9 C10 177.6(13) 3_545 . . . ?
N5 C9 C10 C11 5(3) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C9 C10 C11 C7 177.6(14) . . . . ?
N3 C7 C11 C10 6(2) . . . . ?
N2 C7 C11 C10 -174.0(14) . . . . ?
N3 C7 C11 C12 -174.9(13) . . . . ?
N2 C7 C11 C12 5.4(18) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
C7 C11 C12 C13 178.8(13) . . . . ?
C9 N5 C13 C12 -1(2) . . . . ?
Zn2 N5 C13 C12 178.5(11) 3_545 . . . ?
C11 C12 C13 N5 3(2) . . . . ?
C18 N6 C14 C15 -5(3) . . . . ?
Zn1 N6 C14 C15 176.7(15) . . . . ?
N6 C14 C15 C16 2(3) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C14 C15 C16 C8 -176.0(17) . . . . ?
N4 C8 C16 C17 -157.1(15) . . . . ?
N3 C8 C16 C17 21(2) . . . . ?
N4 C8 C16 C15 18(2) . . . . ?
N3 C8 C16 C15 -163.1(15) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C8 C16 C17 C18 177.6(15) . . . . ?
C14 N6 C18 C17 7(2) . . . . ?
Zn1 N6 C18 C17 -174.6(12) . . . . ?
C16 C17 C18 N6 -6(3) . . . . ?
C23 N7 C19 C20 4(4) . . . . ?
Zn1 N7 C19 C20 -180(2) . . . . ?
N7 C19 C20 C21 -4(4) . . . . ?
C19 C20 C21 C22 2(4) . . . . ?
C19 C20 C21 C24 -178(2) . . . . ?
C20 C21 C22 C23 0(4) . . . . ?
C24 C21 C22 C23 -180(3) . . . . ?
C19 N7 C23 C22 -2(4) . . . . ?
Zn1 N7 C23 C22 -178(2) . . . . ?
C21 C22 C23 N7 0(5) . . . . ?
C22 C21 C24 N8 -153(2) . . . . ?
C20 C21 C24 N8 27(3) . . . . ?
C22 C21 C24 N10 27(3) . . . . ?
C20 C21 C24 N10 -153.2(19) . . . . ?
N10 C24 N8 C25 4(2) . . . . ?
C21 C24 N8 C25 -176.5(15) . . . . ?
C24 N8 C25 N9 1(2) . . . . ?
C24 N8 C25 C34 -175.0(12) . . . . ?
N8 C25 N9 C26 -4(2) . . . . ?
C34 C25 N9 C26 171.7(12) . . . . ?
C25 N9 C26 N10 3(2) . . . . ?
C25 N9 C26 C29 -174.0(13) . . . . ?
N9 C26 N10 C24 1(2) . . . . ?
C29 C26 N10 C24 178.1(14) . . . . ?
N8 C24 N10 C26 -5(2) . . . . ?
C21 C24 N10 C26 175.7(15) . . . . ?
C31 N11 C27 C28 4(3) . . . . ?
Zn2 N11 C27 C28 -179.4(15) . . . . ?
N11 C27 C28 C29 -3(3) . . . . ?
C27 C28 C29 C30 2(3) . . . . ?
C27 C28 C29 C26 -179.0(17) . . . . ?
N10 C26 C29 C28 -25(2) . . . . ?
N9 C26 C29 C28 152.4(16) . . . . ?
N10 C26 C29 C30 153.1(16) . . . . ?
N9 C26 C29 C30 -29(2) . . . . ?
C28 C29 C30 C31 -3(3) . . . . ?
C26 C29 C30 C31 178.8(16) . . . . ?
C29 C30 C31 N11 4(3) . . . . ?
C27 N11 C31 C30 -4(2) . . . . ?
Zn2 N11 C31 C30 179.3(13) . . . . ?
C36 N12 C32 C33 0(2) . . . . ?
Zn3 N12 C32 C33 -170.8(11) . . . . ?
N12 C32 C33 C34 1(2) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C32 C33 C34 C25 178.3(13) . . . . ?
N9 C25 C34 C33 -6(2) . . . . ?
N8 C25 C34 C33 170.7(13) . . . . ?
N9 C25 C34 C35 175.0(14) . . . . ?
N8 C25 C34 C35 -8(2) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C25 C34 C35 C36 -178.8(14) . . . . ?
C32 N12 C36 C35 -1(2) . . . . ?
Zn3 N12 C36 C35 170.7(13) . . . . ?
C34 C35 C36 N12 0(3) . . . . ?
C41 N13 C37 C38 -4(3) . . . . ?
Zn3 N13 C37 C38 -171.3(18) . . . . ?
N13 C37 C38 C39 2(3) . . . . ?
C37 C38 C39 C40 0(3) . . . . ?
C37 C38 C39 C42 -179.7(18) . . . . ?
C38 C39 C40 C41 -1(3) . . . . ?
C42 C39 C40 C41 179.1(15) . . . . ?
C39 C40 C41 N13 -1(3) . . . . ?
C37 N13 C41 C40 3(3) . . . . ?
Zn3 N13 C41 C40 170.0(13) . . . . ?
C38 C39 C42 N16 -179.1(17) . . . . ?
C40 C39 C42 N16 1(2) . . . . ?
C38 C39 C42 N14 2(2) . . . . ?
C40 C39 C42 N14 -178.3(15) . . . . ?
N16 C42 N14 C43 -4(2) . . . . ?
C39 C42 N14 C43 175.7(14) . . . . ?
C42 N14 C43 N15 7(2) . . . . ?
C42 N14 C43 C47 -172.3(14) . . . . ?
N14 C43 N15 C44 -7(2) . . . . ?
C47 C43 N15 C44 172.7(14) . . . . ?
C43 N15 C44 N16 3(2) . . . . ?
C43 N15 C44 C52 -179.4(14) . . . . ?
N15 C44 N16 C42 0(2) . . . . ?
C52 C44 N16 C42 -177.6(14) . . . . ?
N14 C42 N16 C44 0(2) . . . . ?
C39 C42 N16 C44 -179.2(14) . . . . ?
C49 N17 C45 C46 4(3) . . . . ?
Zn5 N17 C45 C46 177.9(14) . . . . ?
N17 C45 C46 C47 -5(3) . . . . ?
C45 C46 C47 C48 5(2) . . . . ?
C45 C46 C47 C43 -173.2(15) . . . . ?
N14 C43 C47 C48 -14(2) . . . . ?
N15 C43 C47 C48 166.3(15) . . . . ?
N14 C43 C47 C46 163.6(14) . . . . ?
N15 C43 C47 C46 -16(2) . . . . ?
C46 C47 C48 C49 -4(3) . . . . ?
C43 C47 C48 C49 174.0(17) . . . . ?
C45 N17 C49 C48 -3(3) . . . . ?
Zn5 N17 C49 C48 -177.4(16) . . . . ?
C47 C48 C49 N17 3(3) . . . . ?
C54 N18 C50 C51 1(3) . . . . ?
Zn6 N18 C50 C51 -177.8(14) 3 . . . ?
N18 C50 C51 C52 0(3) . . . . ?
C50 C51 C52 C53 0(3) . . . . ?
C50 C51 C52 C44 -179.4(16) . . . . ?
N16 C44 C52 C51 -13(2) . . . . ?
N15 C44 C52 C51 168.7(16) . . . . ?
N16 C44 C52 C53 167.8(16) . . . . ?
N15 C44 C52 C53 -10(2) . . . . ?
C51 C52 C53 C54 0(3) . . . . ?
C44 C52 C53 C54 179.3(17) . . . . ?
C50 N18 C54 C53 -1(3) . . . . ?
Zn6 N18 C54 C53 177.9(15) 3 . . . ?
C52 C53 C54 N18 0(3) . . . . ?
C59 N19 C55 C56 -3(2) . . . . ?
Zn4 N19 C55 C56 166.7(10) . . . . ?
N19 C55 C56 C57 2(2) . . . . ?
C55 C56 C57 C58 2(2) . . . . ?
C55 C56 C57 C60 -177.0(13) . . . . ?
C56 C57 C58 C59 -5(2) . . . . ?
C60 C57 C58 C59 174.4(14) . . . . ?
C55 N19 C59 C58 0(2) . . . . ?
Zn4 N19 C59 C58 -169.4(14) . . . . ?
C57 C58 C59 N19 4(3) . . . . ?
C56 C57 C60 N20 -5.7(19) . . . . ?
C58 C57 C60 N20 175.0(13) . . . . ?
C56 C57 C60 N22 177.9(13) . . . . ?
C58 C57 C60 N22 -1(2) . . . . ?
N22 C60 N20 C61 5(2) . . . . ?
C57 C60 N20 C61 -171.4(12) . . . . ?
C60 N20 C61 N21 -4(2) . . . . ?
C60 N20 C61 C70 175.0(12) . . . . ?
N20 C61 N21 C62 0(2) . . . . ?
C70 C61 N21 C62 -179.3(13) . . . . ?
C61 N21 C62 N22 5(2) . . . . ?
C61 N21 C62 C65 -179.5(14) . . . . ?
N21 C62 N22 C60 -4(2) . . . . ?
C65 C62 N22 C60 -180.0(14) . . . . ?
N20 C60 N22 C62 -1(2) . . . . ?
C57 C60 N22 C62 175.2(12) . . . . ?
C67 N23 C63 C64 1(4) . . . . ?
Zn5 N23 C63 C64 -179.5(17) . . . . ?
N23 C63 C64 C65 3(3) . . . . ?
C63 C64 C65 C66 -1(4) . . . . ?
C63 C64 C65 C62 -178(2) . . . . ?
N21 C62 C65 C64 171.6(18) . . . . ?
N22 C62 C65 C64 -12(3) . . . . ?
N21 C62 C65 C66 -5(3) . . . . ?
N22 C62 C65 C66 171(3) . . . . ?
C64 C65 C66 C67 -4(5) . . . . ?
C62 C65 C66 C67 173(3) . . . . ?
C63 N23 C67 C66 -7(6) . . . . ?
Zn5 N23 C67 C66 173(4) . . . . ?
C65 C66 C67 N23 9(7) . . . . ?
C72 N24 C68 C69 1(3) . . . . ?
Zn6 N24 C68 C69 179.9(18) . . . . ?
N24 C68 C69 C70 -1(4) . . . . ?
C68 C69 C70 C71 4(3) . . . . ?
C68 C69 C70 C61 176.8(19) . . . . ?
N21 C61 C70 C69 25(2) . . . . ?
N20 C61 C70 C69 -154.2(17) . . . . ?
N21 C61 C70 C71 -161.8(15) . . . . ?
N20 C61 C70 C71 19(2) . . . . ?
C69 C70 C71 C72 -6(2) . . . . ?
C61 C70 C71 C72 -179.1(14) . . . . ?
C68 N24 C72 C71 -4(3) . . . . ?
Zn6 N24 C72 C71 177.5(13) . . . . ?
C70 C71 C72 N24 6(3) . . . . ?
C110 C101 C102 C103 -50(3) . . . . ?
C101 C102 C103 O101 -155(3) . . . . ?
C101 C102 C103 C104 27(3) . . . . ?
O101 C103 C104 C105 180(3) . . . . ?
C102 C103 C104 C105 -2(4) . . . . ?
C103 C104 C105 C106 173(2) . . . . ?
C103 C104 C105 C110 -2(4) . . . . ?
C104 C105 C106 C107 132(2) . . . . ?
C110 C105 C106 C107 -53(3) . . . . ?
C105 C106 C107 C108 54(3) . . . . ?
C106 C107 C108 C114 -178(2) . . . . ?
C106 C107 C108 C109 -54(3) . . . . ?
C114 C108 C109 C111 -50(2) . . . . ?
C107 C108 C109 C111 -175.7(18) . . . . ?
C114 C108 C109 C110 179.6(16) . . . . ?
C107 C108 C109 C110 53(2) . . . . ?
C102 C101 C110 C119 -69(3) . . . . ?
C102 C101 C110 C105 46(3) . . . . ?
C102 C101 C110 C109 164(2) . . . . ?
C104 C105 C110 C119 101(2) . . . . ?
C106 C105 C110 C119 -74(3) . . . . ?
C104 C105 C110 C101 -18(3) . . . . ?
C106 C105 C110 C101 168(2) . . . . ?
C104 C105 C110 C109 -139(2) . . . . ?
C106 C105 C110 C109 46(2) . . . . ?
C111 C109 C110 C119 -61(2) . . . . ?
C108 C109 C110 C119 67(2) . . . . ?
C111 C109 C110 C101 64(2) . . . . ?
C108 C109 C110 C101 -167.6(16) . . . . ?
C111 C109 C110 C105 -176.3(16) . . . . ?
C108 C109 C110 C105 -47.7(19) . . . . ?
C108 C109 C111 O102 -129(2) . . . . ?
C110 C109 C111 O102 3(3) . . . . ?
C108 C109 C111 C112 52(2) . . . . ?
C110 C109 C111 C112 -176.3(18) . . . . ?
O102 C111 C112 C113 123(2) . . . . ?
C109 C111 C112 C113 -57(3) . . . . ?
C111 C112 C113 C118 -64(2) . . . . ?
C111 C112 C113 C114 60(2) . . . . ?
C111 C112 C113 C117 170(2) . . . . ?
C118 C113 C114 C108 58(3) . . . . ?
C117 C113 C114 C108 176.2(19) . . . . ?
C112 C113 C114 C108 -63(2) . . . . ?
C118 C113 C114 C115 -69(3) . . . . ?
C117 C113 C114 C115 49(2) . . . . ?
C112 C113 C114 C115 170.2(19) . . . . ?
C109 C108 C114 C113 59(2) . . . . ?
C107 C108 C114 C113 -178(2) . . . . ?
C109 C108 C114 C115 176.4(19) . . . . ?
C107 C108 C114 C115 -61(3) . . . . ?
C113 C114 C115 C116 -33(2) . . . . ?
C108 C114 C115 C116 -156(2) . . . . ?
C114 C115 C116 C117 3(3) . . . . ?
C115 C116 C117 O103 149(2) . . . . ?
C115 C116 C117 C113 27(3) . . . . ?
C118 C113 C117 O103 -46(3) . . . . ?
C114 C113 C117 O103 -167(2) . . . . ?
C112 C113 C117 O103 79(3) . . . . ?
C118 C113 C117 C116 74(3) . . . . ?
C114 C113 C117 C116 -48(3) . . . . ?
C112 C113 C117 C116 -162(2) . . . . ?
C210 C201 C202 C203 -55(6) . . . . ?
C201 C202 C203 O201 -136(6) . . . . ?
C201 C202 C203 C204 28(7) . . . . ?
O201 C203 C204 C205 163(6) . . . . ?
C202 C203 C204 C205 0(9) . . . . ?
C203 C204 C205 C206 168(5) . . . . ?
C203 C204 C205 C210 -5(8) . . . . ?
C204 C205 C206 C207 135(5) . . . . ?
C210 C205 C206 C207 -51(5) . . . . ?
C205 C206 C207 C208 55(5) . . . . ?
C206 C207 C208 C214 -176(3) . . . . ?
C206 C207 C208 C209 -55(4) . . . . ?
C214 C208 C209 C211 -52(3) . . . . ?
C207 C208 C209 C211 -174(3) . . . . ?
C214 C208 C209 C210 175(3) . . . . ?
C207 C208 C209 C210 53(3) . . . . ?
C202 C201 C210 C219 -66(5) . . . . ?
C202 C201 C210 C205 48(5) . . . . ?
C202 C201 C210 C209 169(4) . . . . ?
C204 C205 C210 C219 99(5) . . . . ?
C206 C205 C210 C219 -74(4) . . . . ?
C204 C205 C210 C201 -17(6) . . . . ?
C206 C205 C210 C201 170(3) . . . . ?
C204 C205 C210 C209 -141(5) . . . . ?
C206 C205 C210 C209 46(4) . . . . ?
C211 C209 C210 C219 -60(4) . . . . ?
C208 C209 C210 C219 69(4) . . . . ?
C211 C209 C210 C201 64(4) . . . . ?
C208 C209 C210 C201 -167(3) . . . . ?
C211 C209 C210 C205 -177(3) . . . . ?
C208 C209 C210 C205 -48(3) . . . . ?
C208 C209 C211 O202 -136(4) . . . . ?
C210 C209 C211 O202 -4(6) . . . . ?
C208 C209 C211 C212 48(4) . . . . ?
C210 C209 C211 C212 180(3) . . . . ?
O202 C211 C212 C213 133(4) . . . . ?
C209 C211 C212 C213 -50(4) . . . . ?
C211 C212 C213 C218 -71(3) . . . . ?
C211 C212 C213 C214 57(4) . . . . ?
C211 C212 C213 C217 168(3) . . . . ?
C218 C213 C214 C208 54(3) . . . . ?
C217 C213 C214 C208 174(3) . . . . ?
C212 C213 C214 C208 -66(3) . . . . ?
C218 C213 C214 C215 -74(3) . . . . ?
C217 C213 C214 C215 46(3) . . . . ?
C212 C213 C214 C215 167(3) . . . . ?
C209 C208 C214 C213 66(3) . . . . ?
C207 C208 C214 C213 -175(3) . . . . ?
C209 C208 C214 C215 -177(3) . . . . ?
C207 C208 C214 C215 -58(4) . . . . ?
C213 C214 C215 C216 -37(3) . . . . ?
C208 C214 C215 C216 -159(3) . . . . ?
C214 C215 C216 C217 13(4) . . . . ?
C215 C216 C217 O203 141(4) . . . . ?
C215 C216 C217 C213 15(4) . . . . ?
C218 C213 C217 O203 -30(4) . . . . ?
C214 C213 C217 O203 -156(3) . . . . ?
C212 C213 C217 O203 90(4) . . . . ?
C218 C213 C217 C216 87(4) . . . . ?
C214 C213 C217 C216 -39(4) . . . . ?
C212 C213 C217 C216 -153(3) . . . . ?
C310 C301 C302 C303 -49(7) . . . . ?
C301 C302 C303 O301 -155(8) . . . . ?
C301 C302 C303 C304 26(10) . . . . ?
O301 C303 C304 C305 -175(8) . . . . ?
C302 C303 C304 C305 4(12) . . . . ?
C303 C304 C305 C306 180(7) . . . . ?
C303 C304 C305 C310 -14(12) . . . . ?
C304 C305 C306 C307 125(7) . . . . ?
C310 C305 C306 C307 -43(7) . . . . ?
C305 C306 C307 C308 53(7) . . . . ?
C306 C307 C308 C314 177(5) . . . . ?
C306 C307 C308 C309 -57(5) . . . . ?
C314 C308 C309 C311 -43(4) . . . . ?
C307 C308 C309 C311 -170(4) . . . . ?
C314 C308 C309 C310 -172(3) . . . . ?
C307 C308 C309 C310 62(4) . . . . ?
C302 C301 C310 C319 -76(5) . . . . ?
C302 C301 C310 C305 37(5) . . . . ?
C302 C301 C310 C309 156(4) . . . . ?
C304 C305 C310 C301 -6(8) . . . . ?
C306 C305 C310 C301 160(5) . . . . ?
C304 C305 C310 C319 109(7) . . . . ?
C306 C305 C310 C319 -85(5) . . . . ?
C304 C305 C310 C309 -126(7) . . . . ?
C306 C305 C310 C309 40(5) . . . . ?
C311 C309 C310 C301 62(5) . . . . ?
C308 C309 C310 C301 -172(3) . . . . ?
C311 C309 C310 C319 -62(5) . . . . ?
C308 C309 C310 C319 64(4) . . . . ?
C311 C309 C310 C305 179(4) . . . . ?
C308 C309 C310 C305 -55(4) . . . . ?
C308 C309 C311 O302 -130(6) . . . . ?
C310 C309 C311 O302 0(8) . . . . ?
C308 C309 C311 C312 45(6) . . . . ?
C310 C309 C311 C312 175(4) . . . . ?
O302 C311 C312 C313 119(7) . . . . ?
C309 C311 C312 C313 -56(6) . . . . ?
C311 C312 C313 C314 60(4) . . . . ?
C311 C312 C313 C318 -72(5) . . . . ?
C311 C312 C313 C317 169(4) . . . . ?
C318 C313 C314 C308 66(4) . . . . ?
C317 C313 C314 C308 -179(4) . . . . ?
C312 C313 C314 C308 -60(4) . . . . ?
C318 C313 C314 C315 -63(4) . . . . ?
C317 C313 C314 C315 53(4) . . . . ?
C312 C313 C314 C315 171(3) . . . . ?
C309 C308 C314 C313 57(5) . . . . ?
C307 C308 C314 C313 175(4) . . . . ?
C309 C308 C314 C315 172(4) . . . . ?
C307 C308 C314 C315 -70(5) . . . . ?
C313 C314 C315 C316 -37(5) . . . . ?
C308 C314 C315 C316 -160(4) . . . . ?
C314 C315 C316 C317 6(7) . . . . ?
C315 C316 C317 O303 148(5) . . . . ?
C315 C316 C317 C313 26(6) . . . . ?
C314 C313 C317 O303 -166(4) . . . . ?
C318 C313 C317 O303 -39(5) . . . . ?
C312 C313 C317 O303 83(5) . . . . ?
C314 C313 C317 C316 -51(4) . . . . ?
C318 C313 C317 C316 76(5) . . . . ?
C312 C313 C317 C316 -162(4) . . . . ?
C95A C90A C91A C92A -80(8) . . . . ?
C90A C91A C92A C93A 51(14) . . . . ?
C91A C92A C93A C94A 21(15) . . . . ?
C92A C93A C94A C95A -79(8) . . . . ?
C91A C90A C95A C94A 21(15) . . . . ?
C93A C94A C95A C90A 51(14) . . . . ?
C95B C90B C91B C92B -64(9) . . . . ?
C90B C91B C92B C93B 49(11) . . . . ?
C91B C92B C93B C94B 18(12) . . . . ?
C92B C93B C94B C95B -74(8) . . . . ?
C93B C94B C95B C90B 58(10) . . . . ?
C91B C90B C95B C94B 8(12) . . . . ?
C95C C90C C91C C92C 52(9) . . . . ?
C90C C91C C92C C93C -51(10) . . . . ?
C91C C92C C93C C94C 3(13) . . . . ?
C92C C93C C94C C95C 45(11) . . . . ?
C91C C90C C95C C94C -3(12) . . . . ?
C93C C94C C95C C90C -45(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 I1 0.95 3.23 3.99(3) 138.6 1_545
C1 H1 I1B 0.95 3.15 3.94(2) 140.9 1_545
C4 H4 I4 0.95 3.19 3.823(17) 125.5 2
C5 H5 I4 0.95 3.23 3.86(2) 125.3 2
C5 H5 N19 0.95 2.68 3.27(2) 121.2 1_554
C9 H9 I7 0.95 3.21 3.844(16) 125.9 4_556
C12 H12 I2B 0.95 3.30 4.023(16) 134.0 1_545
C13 H13 I4 0.95 3.10 3.746(14) 126.5 3_545
C14 H14 I1 0.95 3.12 3.74(3) 124.0 .
C14 H14 I1B 0.95 3.12 3.698(19) 121.1 .
C15 H15 O201 0.95 2.64 3.32(4) 128.7 2
C17 H17 O101 0.95 2.61 3.15(2) 116.3 .
C18 H18 O101 0.95 2.55 3.16(2) 121.8 .
C19 H19 I2 0.95 3.06 3.71(2) 126.6 .
C19 H19 I2B 0.95 3.06 3.695(18) 125.6 .
C23 H23 I1 0.95 3.28 3.81(3) 117.7 .
C31 H31 I3 0.95 3.05 3.701(16) 126.9 .
C32 H32 I5A 0.95 3.20 3.826(16) 125.5 .
C32 H32 I5B 0.95 3.07 3.64(4) 120.2 .
C36 H36 I6A 0.95 3.15 3.754(18) 123.2 .
C36 H36 I6B 0.95 3.04 3.71(3) 129.6 .
C37 H37 I12 0.95 3.31 3.80(2) 114.2 2_556
C38 H38 I12 0.95 3.30 3.789(19) 114.0 2_556
C41 H41 I10A 0.95 3.21 3.93(2) 134.3 1_565
C41 H41 I10B 0.95 3.08 3.83(3) 136.4 1_565
C45 H45 I9B 0.95 3.21 3.83(4) 123.8 .
C45 H45 O103 0.95 2.55 3.44(3) 157.2 4_546
C49 H49 I10A 0.95 3.06 3.70(2) 125.9 .
C49 H49 I10B 0.95 3.11 3.70(3) 121.8 .
C50 H50 I12 0.95 3.11 3.760(16) 127.4 3
C51 H51 I9A 0.95 3.29 3.954(18) 129.0 1_565
C54 H54 I6A 0.95 3.18 3.819(19) 125.9 4_546
C54 H54 I6B 0.95 3.10 3.74(3) 125.9 4_546
C55 H55 I8 0.95 3.15 3.795(15) 126.6 .
C59 H59 I7 0.95 3.12 3.749(19) 125.5 .
C63 H63 I9A 0.95 3.20 3.823(17) 124.9 .
C63 H63 I9B 0.95 3.18 3.78(3) 123.3 .
C72 H72 I11 0.95 3.13 3.789(16) 127.8 .
C102 H75 O203 0.99 2.64 3.60(4) 165.0 .
C104 H85 I2 0.95 3.11 4.03(4) 161.8 .
C104 H85 I2B 0.95 3.26 4.17(3) 160.5 .
C109 H87 I11 1.00 3.15 4.108(18) 161.2 2_556
C112 H88 I9A 0.99 3.19 4.14(2) 161.1 4_556
C112 H88 I9B 0.99 3.03 3.96(4) 157.0 4_556
C117 H91 I12 1.00 3.27 4.13(3) 145.5 2_556
O103 H92 I9A 0.84 3.30 3.95(3) 135.6 4_556
O103 H92 I9B 0.84 3.04 3.67(5) 133.6 4_556
C302 H164 I12 0.99 3.15 4.07(6) 156.5 .
O303 H186 O203 0.84 2.45 2.92(8) 116.6 4_556

_refine_diff_density_max         1.899
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.173



