# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_mm440a
_database_code_depnum_ccdc_archive 'CCDC 1475220'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-02-13 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         
'C72 H48 I12 N24 Zn6, 8.65(C6 H5 N O2), 1.30(I2) [+ solvent]'
_chemical_formula_sum            
'C123.90 H91.25 I14.70 N32.65 O17.30 Zn6 [+ solvent]'
_chemical_formula_weight         4572.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   35.143(5)
_cell_length_b                   15.039(2)
_cell_length_c                   30.680(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.549(4)
_cell_angle_gamma                90
_cell_volume                     15887(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9721
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.16

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_F_000             8643
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    3.814
_shelx_estimated_absorpt_T_min   0.333
_shelx_estimated_absorpt_T_max   0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3594
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'

_exptl_special_details           
; 
 Data collection is performed with three batch runs at phi = 0.00 deg 
 (650 frames), at phi = 120.00 deg (650 frames), and at phi = 240.00 deg 
 (650 frames). 
 Frame width = 0.30 deg in omega. 
 Data is merged, corrected for decay (if any), and treated with multi-scan 
 absorption corrections (if required). All symmetry-equivalent reflections 
 are merged for centrosymmetric data. 
 Friedel pairs are not merged for noncentrosymmetric data. 
;




_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27422
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.365
_diffrn_reflns_theta_max         25.331
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             27422
_reflns_number_gt                21512
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;



_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+1585.0000P] 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         27422
_refine_ls_number_parameters     1856
_refine_ls_number_restraints     1510
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.1471
_refine_ls_wR_factor_ref         0.3311
_refine_ls_wR_factor_gt          0.3200
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.057
_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 0.86870(7) 0.16047(16) 1.06403(8) 0.0283(5) Uani 1 1 d . U . A 1
I1 I 0.88296(5) 0.16684(13) 0.98658(5) 0.0514(5) Uani 1 1 d . U . A 1
I2 I 0.85130(5) 0.01742(11) 1.10034(6) 0.0507(5) Uani 1 1 d . U . A 1
Zn2 Zn 0.5703(4) 0.3850(12) 1.2357(5) 0.040(2) Uani 0.432(6) 1 d D . P B 3
I3 I 0.5099(2) 0.4793(5) 1.2077(3) 0.0762(19) Uani 0.432(6) 1 d D . P B 3
I4 I 0.6067(3) 0.4012(6) 1.3153(3) 0.071(2) Uani 0.432(6) 1 d D . P B 3
Zn2B Zn 0.5586(4) 0.3877(12) 1.2239(5) 0.040(2) Uani 0.442(6) 1 d D . P B 4
I3B I 0.4964(2) 0.4602(5) 1.1824(3) 0.0762(19) Uani 0.442(6) 1 d D . P B 4
I4B I 0.5877(3) 0.4150(6) 1.3048(3) 0.071(2) Uani 0.442(6) 1 d D . P B 4
Zn2C Zn 0.5900(6) 0.3825(12) 1.2209(6) 0.040(2) Uani 0.127(3) 1 d D . P B 5
I3C I 0.5301(5) 0.4808(11) 1.1959(7) 0.0762(19) Uani 0.127(3) 1 d D . P B 5
I4C I 0.6311(6) 0.4055(11) 1.2981(5) 0.071(2) Uani 0.127(3) 1 d D . P B 5
Zn3 Zn 0.66335(10) 0.86518(19) 0.90814(10) 0.0391(8) Uani 0.948(4) 1 d D . P C
6
I5 I 0.63253(7) 0.99123(13) 0.94378(8) 0.0579(7) Uani 0.948(4) 1 d D . P C 6
I6 I 0.72176(8) 0.88893(16) 0.87236(7) 0.0595(7) Uani 0.948(4) 1 d D . P C 6
Zn3B Zn 0.6533(14) 0.881(3) 0.9287(17) 0.0391(8) Uani 0.052(4) 1 d D . P C 7
I5B I 0.6261(12) 1.002(2) 0.9709(16) 0.0579(7) Uani 0.052(4) 1 d D . P C 7
I6B I 0.7031(13) 0.914(3) 0.8817(13) 0.0595(7) Uani 0.052(4) 1 d D . P C 7
Zn4 Zn 0.38309(9) 0.8403(2) 0.54490(11) 0.0389(8) Uani 0.896(3) 1 d D . P D 8
I7 I 0.39787(7) 0.8320(2) 0.46670(8) 0.0732(7) Uani 0.896(3) 1 d D . P D 8
I8 I 0.36700(7) 0.98465(14) 0.58114(9) 0.0661(7) Uani 0.896(3) 1 d D . P D 8
Zn4B Zn 0.3648(7) 0.8463(14) 0.5737(7) 0.0389(8) Uani 0.104(3) 1 d D . P D 9
I7B I 0.3801(6) 0.8413(16) 0.4961(6) 0.0732(7) Uani 0.104(3) 1 d D . P D 9
I8B I 0.3488(6) 0.9907(11) 0.6089(7) 0.0661(7) Uani 0.104(3) 1 d D . P D 9
Zn5 Zn 0.16037(8) 0.12657(16) 0.41782(8) 0.0326(6) Uani 1 1 d . . . . .
I9 I 0.12957(6) 0.01110(11) 0.46016(6) 0.0538(5) Uani 1 1 d . . . . .
I10 I 0.21269(5) 0.10088(13) 0.37222(6) 0.0532(5) Uani 1 1 d . . . . .
Zn6 Zn 0.08618(8) 0.87078(16) 0.23244(8) 0.0313(6) Uani 1 1 d . . . . .
I11 I 0.13165(6) 0.89321(12) 0.30757(6) 0.0497(4) Uani 1 1 d . . . . .
I12 I 0.02622(5) 0.96916(11) 0.20957(6) 0.0466(4) Uani 1 1 d . . . . .
I21 I 0.51952(10) 0.2865(3) 0.54281(12) 0.1186(11) Uani 1 1 d D . . . .
I22 I 0.45502(9) 0.3813(2) 0.55429(11) 0.1072(10) Uani 1 1 d D . . . .
I23 I 0.1999(9) 0.2739(17) 0.3166(10) 0.061(10) Uani 0.069(6) 1 d D U P E 10
I24 I 0.1789(14) 0.430(3) 0.271(2) 0.10(2) Uani 0.069(6) 1 d D U P E 10
I25 I 0.3061(12) 0.278(2) 0.1721(15) 0.062(15) Uani 0.046(6) 1 d D U P F 11
I26 I 0.3271(17) 0.435(3) 0.217(2) 0.083(18) Uani 0.046(6) 1 d D U P F 11
I27 I 0.7787(12) 0.3947(15) 0.2284(15) 0.22(2) Uani 0.155(11) 1 d D U P G 12
I28 I 0.7196(11) 0.3993(17) 0.2753(15) 0.21(2) Uani 0.155(11) 1 d D U P G 12
I29 I 0.6085(16) 0.299(3) 0.5752(16) 0.17(3) Uani 0.079(8) 1 d D U P H 13
I30 I 0.6175(16) 0.433(4) 0.6375(14) 0.15(2) Uani 0.079(8) 1 d D U P H 13
N1 N 0.6014(7) 0.4130(14) 1.1877(8) 0.058(7) Uani 1 1 d . . . . .
C2 C 0.6018(9) 0.488(2) 1.1665(13) 0.077(11) Uani 1 1 d . . . . .
H2 H 0.5844 0.5335 1.1717 0.092 Uiso 1 1 calc R U . . .
C3 C 0.6252(10) 0.506(2) 1.1376(11) 0.072(11) Uani 1 1 d . . . . .
H3 H 0.6218 0.5596 1.1212 0.087 Uiso 1 1 calc R U . . .
C4 C 0.6538(7) 0.4476(18) 1.1313(8) 0.043(6) Uani 1 1 d . . . . .
C5 C 0.6552(6) 0.3711(16) 1.1555(8) 0.037(5) Uani 1 1 d . . . . .
H5 H 0.6748 0.3284 1.1538 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6289(9) 0.3539(19) 1.1823(10) 0.056(7) Uani 1 1 d . . . . .
H6 H 0.6302 0.2985 1.1974 0.067 Uiso 1 1 calc R U . . .
C7 C 0.6781(7) 0.4661(18) 1.1009(8) 0.046(7) Uani 1 1 d . . . . .
N8 N 0.6718(5) 0.5360(12) 1.0743(6) 0.034(4) Uani 1 1 d . . . . .
C9 C 0.6929(6) 0.5403(15) 1.0454(6) 0.032(5) Uani 1 1 d . . . . .
N10 N 0.7219(5) 0.4839(13) 1.0387(6) 0.033(4) Uani 1 1 d . . . . .
C11 C 0.7275(6) 0.4168(14) 1.0698(7) 0.029(5) Uani 1 1 d . U . . .
N12 N 0.7067(5) 0.4033(12) 1.0990(6) 0.031(4) Uani 1 1 d . . . . .
C13 C 0.7611(6) 0.3565(16) 1.0651(8) 0.035(5) Uani 1 1 d . . . . .
C14 C 0.7783(7) 0.3580(17) 1.0321(8) 0.039(5) Uani 1 1 d . U . . .
H14 H 0.7693 0.3970 1.0079 0.047 Uiso 1 1 calc R U . . .
C15 C 0.8109(7) 0.3018(17) 1.0313(8) 0.043(6) Uani 1 1 d . . . . .
H15 H 0.8236 0.3042 1.0067 0.051 Uiso 1 1 calc R U . . .
N16 N 0.8237(5) 0.2463(11) 1.0647(6) 0.028(4) Uani 1 1 d . . . . .
C17 C 0.8048(9) 0.2460(18) 1.0994(9) 0.060(8) Uani 1 1 d . . . . .
H17 H 0.8137 0.2082 1.1241 0.071 Uiso 1 1 calc R U . . .
C18 C 0.7733(7) 0.2992(14) 1.0993(6) 0.034(5) Uani 1 1 d . . . . .
H18 H 0.7598 0.2961 1.1232 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6890(7) 0.6205(15) 1.0131(6) 0.036(5) Uani 1 1 d . . . . .
C20 C 0.6550(7) 0.6714(17) 1.0088(8) 0.045(6) Uani 1 1 d . . . . .
H20 H 0.6359 0.6585 1.0259 0.054 Uiso 1 1 calc R U . . .
C21 C 0.6504(7) 0.7393(18) 0.9796(8) 0.043(6) Uani 1 1 d . . . . .
H21 H 0.6273 0.7735 0.9769 0.052 Uiso 1 1 calc R U . . .
N22 N 0.6750(6) 0.7622(13) 0.9546(6) 0.037(5) Uani 1 1 d . . . . .
C23 C 0.7076(8) 0.7161(15) 0.9587(7) 0.043(6) Uani 1 1 d . . . . .
H23 H 0.7259 0.7306 0.9408 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7154(6) 0.6451(16) 0.9898(9) 0.042(6) Uani 1 1 d . . . . .
H24 H 0.7397 0.6150 0.9940 0.050 Uiso 1 1 calc R U . . .
N25 N 0.6245(6) 0.7974(16) 0.8600(7) 0.046(5) Uani 1 1 d . . . . .
C26 C 0.6016(10) 0.843(2) 0.8297(11) 0.071(9) Uani 1 1 d . U . . .
H26 H 0.5995 0.9052 0.8333 0.085 Uiso 1 1 calc R U . . .
C27 C 0.5791(10) 0.7999(16) 0.7903(10) 0.063(9) Uani 1 1 d . . . . .
H27 H 0.5623 0.8337 0.7683 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5826(7) 0.7104(15) 0.7856(8) 0.039(6) Uani 1 1 d . . . . .
C29 C 0.6038(8) 0.6691(18) 0.8215(9) 0.052(7) Uani 1 1 d . U . . .
H29 H 0.6045 0.6060 0.8214 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6246(12) 0.7131(18) 0.8587(13) 0.108(18) Uani 1 1 d . . . . .
H30 H 0.6387 0.6801 0.8830 0.130 Uiso 1 1 calc R U . . .
C31 C 0.5618(11) 0.660(2) 0.7465(9) 0.072(10) Uani 1 1 d . . . . .
N32 N 0.5362(6) 0.7069(13) 0.7164(7) 0.046(6) Uani 1 1 d . . . . .
C33 C 0.5165(8) 0.6537(17) 0.6825(9) 0.045(6) Uani 1 1 d . . . . .
N34 N 0.5214(6) 0.5681(12) 0.6784(7) 0.045(5) Uani 1 1 d . . . . .
C35 C 0.5473(10) 0.5324(17) 0.7114(11) 0.059(8) Uani 1 1 d . . . . .
N36 N 0.5691(6) 0.5760(12) 0.7446(7) 0.048(6) Uani 1 1 d . . . . .
C37 C 0.4889(7) 0.6989(17) 0.6499(8) 0.043(6) Uani 1 1 d . . . . .
C38 C 0.4772(9) 0.786(2) 0.6538(10) 0.071(10) Uani 1 1 d . . . . .
H38 H 0.4903 0.8182 0.6789 0.086 Uiso 1 1 calc R U . . .
C39 C 0.4483(8) 0.8295(17) 0.6247(8) 0.045(6) Uani 1 1 d . U . . .
H39 H 0.4421 0.8899 0.6292 0.054 Uiso 1 1 calc R U . . .
N40 N 0.4283(6) 0.7802(15) 0.5881(8) 0.052(6) Uani 1 1 d . . . . .
C41 C 0.4388(8) 0.7005(18) 0.5832(9) 0.060(9) Uani 1 1 d . . . . .
H41 H 0.4241 0.6682 0.5589 0.072 Uiso 1 1 calc R U . . .
C42 C 0.4690(10) 0.657(2) 0.6094(11) 0.070(9) Uani 1 1 d . U . . .
H42 H 0.4768 0.5997 0.6011 0.084 Uiso 1 1 calc R U . . .
C43 C 0.5521(8) 0.435(2) 0.7111(10) 0.058(8) Uani 1 1 d . . . . .
C44 C 0.5285(10) 0.376(2) 0.6829(11) 0.066(8) Uani 1 1 d . U . . .
H44 H 0.5096 0.3999 0.6593 0.079 Uiso 1 1 calc R U . . .
C45 C 0.5307(11) 0.285(2) 0.6867(15) 0.100(16) Uani 1 1 d . . . . .
H45 H 0.5138 0.2489 0.6662 0.120 Uiso 1 1 calc R U . . .
N46 N 0.5570(9) 0.2483(15) 0.7198(9) 0.070(8) Uani 1 1 d . . . . .
C47 C 0.5790(9) 0.300(2) 0.7504(10) 0.064(9) Uani 1 1 d . . . . .
H47 H 0.5964 0.2730 0.7743 0.076 Uiso 1 1 calc R U . . .
C48 C 0.5772(12) 0.393(2) 0.7483(10) 0.079(11) Uani 1 1 d . . . . .
H48 H 0.5924 0.4285 0.7710 0.095 Uiso 1 1 calc R U . . .
N49 N 0.3362(6) 0.7552(13) 0.5453(7) 0.044(5) Uani 1 1 d . . . . .
C50 C 0.3269(8) 0.750(2) 0.5852(9) 0.059(8) Uani 1 1 d . . . . .
H50 H 0.3423 0.7793 0.6100 0.070 Uiso 1 1 calc R U . . .
C51 C 0.2922(9) 0.697(2) 0.5906(10) 0.062(8) Uani 1 1 d . . . . .
H51 H 0.2836 0.6944 0.6180 0.075 Uiso 1 1 calc R U . . .
C52 C 0.2732(6) 0.6522(13) 0.5525(7) 0.027(4) Uani 1 1 d . . . . .
C53 C 0.2853(6) 0.6576(15) 0.5138(7) 0.034(5) Uani 1 1 d . . . . .
H53 H 0.2733 0.6230 0.4889 0.041 Uiso 1 1 calc R U . . .
C54 C 0.3160(7) 0.7156(16) 0.5109(8) 0.041(6) Uani 1 1 d . . . . .
H54 H 0.3223 0.7261 0.4826 0.049 Uiso 1 1 calc R U . . .
C55 C 0.2394(6) 0.5921(14) 0.5569(7) 0.028(5) Uani 1 1 d . . . . .
N56 N 0.2206(5) 0.6088(12) 0.5899(7) 0.035(4) Uani 1 1 d . . . . .
C57 C 0.1926(6) 0.5564(14) 0.5932(6) 0.028(5) Uani 1 1 d . . . . .
N58 N 0.1829(5) 0.4836(11) 0.5680(6) 0.027(4) Uani 1 1 d . . . . .
C59 C 0.2044(6) 0.4692(15) 0.5371(6) 0.025(4) Uani 1 1 d . . . . .
N60 N 0.2318(6) 0.5237(12) 0.5277(6) 0.036(4) Uani 1 1 d . . . . .
C61 C 0.1682(6) 0.5754(14) 0.6243(8) 0.031(5) Uani 1 1 d . . . . .
C62 C 0.1782(8) 0.6335(15) 0.6615(7) 0.038(5) Uani 1 1 d . . . . .
H62 H 0.2025 0.6632 0.6658 0.046 Uiso 1 1 calc R U . . .
C63 C 0.1558(6) 0.6485(15) 0.6900(7) 0.033(5) Uani 1 1 d . . . . .
H63 H 0.1649 0.6867 0.7145 0.039 Uiso 1 1 calc R U . . .
N64 N 0.1187(5) 0.6103(12) 0.6858(7) 0.037(5) Uani 1 1 d . . . . .
C65 C 0.1092(6) 0.5549(15) 0.6501(7) 0.030(5) Uani 1 1 d . . . . .
H65 H 0.0846 0.5265 0.6455 0.037 Uiso 1 1 calc R U . . .
C66 C 0.1318(6) 0.5378(15) 0.6211(7) 0.033(5) Uani 1 1 d . . . . .
H66 H 0.1227 0.4981 0.5972 0.039 Uiso 1 1 calc R U . . .
C67 C 0.1963(6) 0.3870(15) 0.5090(8) 0.034(5) Uani 1 1 d . U . . .
C68 C 0.1687(7) 0.3250(15) 0.5177(7) 0.035(5) Uani 1 1 d . . . . .
H68 H 0.1558 0.3351 0.5416 0.042 Uiso 1 1 calc R U . . .
C69 C 0.1606(7) 0.2522(19) 0.4925(7) 0.043(6) Uani 1 1 d . . . . .
H69 H 0.1409 0.2129 0.4980 0.052 Uiso 1 1 calc R U . . .
N70 N 0.1789(5) 0.2336(12) 0.4609(6) 0.033(4) Uani 1 1 d . . . . .
C71 C 0.2066(7) 0.2869(14) 0.4527(6) 0.032(5) Uani 1 1 d . . . . .
H71 H 0.2202 0.2713 0.4299 0.038 Uiso 1 1 calc R U . . .
C72 C 0.2167(7) 0.3682(14) 0.4774(7) 0.036(5) Uani 1 1 d . . . . .
H72 H 0.2366 0.4064 0.4717 0.043 Uiso 1 1 calc R U . . .
N73 N 0.1164(6) 0.1872(11) 0.3716(6) 0.038(5) Uani 1 1 d . . . . .
C74 C 0.0951(7) 0.1453(15) 0.3381(7) 0.035(5) Uani 1 1 d . U . . .
H74 H 0.0944 0.0821 0.3391 0.042 Uiso 1 1 calc R U . . .
C75 C 0.0738(6) 0.1868(13) 0.3019(7) 0.028(4) Uani 1 1 d . U . . .
H75 H 0.0592 0.1527 0.2782 0.033 Uiso 1 1 calc R U . . .
C76 C 0.0734(6) 0.2787(15) 0.2995(7) 0.034(5) Uani 1 1 d . . . . .
C77 C 0.0932(8) 0.3222(15) 0.3367(8) 0.052(8) Uani 1 1 d . . . . .
H77 H 0.0910 0.3850 0.3384 0.062 Uiso 1 1 calc R U . . .
C78 C 0.1160(8) 0.2777(17) 0.3712(7) 0.044(6) Uani 1 1 d . . . . .
H78 H 0.1316 0.3099 0.3949 0.053 Uiso 1 1 calc R U . . .
C79 C 0.0523(7) 0.3280(13) 0.2591(7) 0.034(5) Uani 1 1 d . . . . .
N80 N 0.0271(5) 0.2889(12) 0.2306(6) 0.032(4) Uani 1 1 d . . . . .
C81 C 0.0099(6) 0.3379(13) 0.1960(7) 0.025(4) Uani 1 1 d . U . . .
N82 N 0.0172(5) 0.4245(12) 0.1906(6) 0.032(4) Uani 1 1 d . . . . .
C83 C 0.0454(6) 0.4573(16) 0.2217(8) 0.042(6) Uani 1 1 d . . . . .
N84 N 0.0650(5) 0.4145(11) 0.2569(6) 0.029(4) Uani 1 1 d . . . . .
C85 C 0.0548(6) 0.5582(14) 0.2223(6) 0.026(4) Uani 1 1 d . . . . .
C86 C 0.0320(8) 0.6151(17) 0.1948(8) 0.046(6) Uani 1 1 d . . . . .
H86 H 0.0109 0.5930 0.1733 0.055 Uiso 1 1 calc R U . . .
C87 C 0.0394(6) 0.7072(14) 0.1979(8) 0.036(5) Uani 1 1 d . . . . .
H87 H 0.0225 0.7476 0.1797 0.043 Uiso 1 1 calc R U . . .
N88 N 0.0695(5) 0.7366(12) 0.2258(7) 0.033(4) Uani 1 1 d . . . . .
C89 C 0.0921(8) 0.6790(16) 0.2530(9) 0.047(7) Uani 1 1 d . . . . .
H89 H 0.1125 0.7026 0.2749 0.057 Uiso 1 1 calc R U . . .
C90 C 0.0876(7) 0.5876(15) 0.2512(10) 0.050(7) Uani 1 1 d . . . . .
H90 H 0.1057 0.5482 0.2684 0.060 Uiso 1 1 calc R U . . .
C91 C -0.0242(6) 0.2949(13) 0.1644(6) 0.022(4) Uani 1 1 d . U . . .
C92 C -0.0293(6) 0.2090(15) 0.1663(7) 0.035(5) Uani 1 1 d . U . . .
H92 H -0.0113 0.1738 0.1863 0.043 Uiso 1 1 calc R U . . .
C93 C -0.0617(6) 0.1684(15) 0.1388(7) 0.033(5) Uani 1 1 d . U . . .
H93 H -0.0675 0.1076 0.1427 0.040 Uiso 1 1 calc R U . . .
N94 N -0.0844(5) 0.2179(11) 0.1068(5) 0.025(4) Uani 1 1 d . U . . .
C95 C -0.0785(6) 0.3022(13) 0.1043(7) 0.031(5) Uani 1 1 d . U . . .
H95 H -0.0958 0.3363 0.0828 0.037 Uiso 1 1 calc R U . . .
C96 C -0.0468(6) 0.3457(14) 0.1328(7) 0.030(5) Uani 1 1 d . U . . .
H96 H -0.0418 0.4073 0.1298 0.036 Uiso 1 1 calc R U . . .
C101 C -0.0073(4) 0.1293(15) -0.0106(6) 0.065(8) Uani 1 1 d DG . . . .
H101 H -0.0282 0.1519 0.0016 0.077 Uiso 1 1 calc R U . . .
C102 C -0.0122(7) 0.1149(17) -0.0561(5) 0.12(2) Uani 1 1 d DG . . . .
H102 H -0.0365 0.1276 -0.0751 0.141 Uiso 1 1 calc R U . . .
C103 C 0.0183(10) 0.0818(17) -0.0739(5) 0.13(2) Uani 1 1 d DG . . . .
H103 H 0.0149 0.0719 -0.1050 0.157 Uiso 1 1 calc R U . . .
C104 C 0.0538(8) 0.0631(15) -0.0462(8) 0.109(19) Uani 1 1 d DG . . . .
H104 H 0.0746 0.0404 -0.0583 0.131 Uiso 1 1 calc R U . . .
C105 C 0.0587(5) 0.0775(14) -0.0006(7) 0.085(12) Uani 1 1 d DG . . . .
H105 H 0.0829 0.0647 0.0183 0.102 Uiso 1 1 calc R U . . .
C106 C 0.0281(4) 0.1106(13) 0.0171(4) 0.047(6) Uani 1 1 d DG . . . .
N107 N 0.0331(6) 0.1247(18) 0.0643(6) 0.083(10) Uani 1 1 d D . . . .
O108 O 0.0640(7) 0.102(2) 0.0866(7) 0.121(12) Uani 1 1 d D . . . .
O109 O 0.0053(7) 0.150(2) 0.0788(8) 0.127(13) Uani 1 1 d D . . . .
C201 C 0.3135(8) 0.4783(17) 0.2420(7) 0.093(11) Uani 0.954(6) 1 d DG U P F 14
H201 H 0.3216 0.5068 0.2699 0.112 Uiso 0.954(6) 1 calc R U P F 14
C202 C 0.3083(10) 0.3867(17) 0.2400(9) 0.114(15) Uani 0.954(6) 1 d DG U P F 14
H202 H 0.3130 0.3525 0.2666 0.137 Uiso 0.954(6) 1 calc R U P F 14
C203 C 0.2964(12) 0.3450(17) 0.1991(11) 0.17(3) Uani 0.954(6) 1 d DG U P F 14
H203 H 0.2928 0.2823 0.1977 0.205 Uiso 0.954(6) 1 calc R U P F 14
C204 C 0.2895(11) 0.395(2) 0.1602(8) 0.157(19) Uani 0.954(6) 1 d DG U P F 14
H204 H 0.2814 0.3664 0.1322 0.188 Uiso 0.954(6) 1 calc R U P F 14
C205 C 0.2947(11) 0.487(2) 0.1622(7) 0.20(3) Uani 0.954(6) 1 d DG U P F 14
H205 H 0.2900 0.5207 0.1356 0.240 Uiso 0.954(6) 1 calc R U P F 14
C206 C 0.3066(10) 0.5283(16) 0.2031(9) 0.128(15) Uani 0.954(6) 1 d DG U P F 14
N207 N 0.3116(17) 0.6233(18) 0.2058(12) 0.20(3) Uani 0.954(6) 1 d D U P F 14
O208 O 0.3025(16) 0.664(2) 0.1713(14) 0.25(3) Uani 0.954(6) 1 d D U P F 14
O209 O 0.319(2) 0.656(2) 0.2428(14) 0.27(4) Uani 0.954(6) 1 d D U P F 14
C301 C 0.2059(10) 0.4726(18) 0.2163(8) 0.17(3) Uani 0.931(6) 1 d DG U P E 15
H301 H 0.2156 0.4948 0.1917 0.206 Uiso 0.931(6) 1 calc R U P E 15
C302 C 0.2001(11) 0.3817(17) 0.2204(11) 0.15(2) Uani 0.931(6) 1 d DG U P E 15
H302 H 0.2059 0.3419 0.1986 0.175 Uiso 0.931(6) 1 calc R U P E 15
C303 C 0.1859(11) 0.3491(13) 0.2564(13) 0.16(2) Uani 0.931(6) 1 d DG U P E 15
H303 H 0.1819 0.2871 0.2592 0.191 Uiso 0.931(6) 1 calc R U P E 15
C304 C 0.1774(11) 0.4074(19) 0.2883(12) 0.122(19) Uani 0.931(6) 1 d DG U P E 15
H304 H 0.1677 0.3851 0.3129 0.146 Uiso 0.931(6) 1 calc R U P E 15
C305 C 0.1831(8) 0.4982(17) 0.2843(9) 0.117(15) Uani 0.931(6) 1 d DG U P E 15
H305 H 0.1773 0.5380 0.3061 0.140 Uiso 0.931(6) 1 calc R U P E 15
C306 C 0.1974(8) 0.5308(13) 0.2483(8) 0.083(9) Uani 0.931(6) 1 d DG U P E 15
N307 N 0.2031(9) 0.6249(15) 0.2437(11) 0.120(13) Uani 0.931(6) 1 d D U P E 15
O308 O 0.1907(12) 0.6722(16) 0.2697(13) 0.170(17) Uani 0.931(6) 1 d D U P E 15
O309 O 0.2224(12) 0.649(2) 0.2174(12) 0.173(17) Uani 0.931(6) 1 d D U P E 15
C401 C 0.1422(9) 1.0240(18) 0.6083(12) 0.24(5) Uani 1 1 d DG U . . .
H401 H 0.1379 1.0863 0.6082 0.286 Uiso 1 1 calc R U . . .
C402 C 0.1177(9) 0.967(3) 0.6253(12) 0.151(19) Uani 1 1 d DG U . . .
H402 H 0.0966 0.9901 0.6367 0.182 Uiso 1 1 calc R U . . .
C403 C 0.1241(11) 0.876(2) 0.6254(10) 0.22(3) Uani 1 1 d DG U . . .
H403 H 0.1073 0.8365 0.6370 0.264 Uiso 1 1 calc R U . . .
C404 C 0.1550(13) 0.8415(16) 0.6087(11) 0.23(3) Uani 1 1 d DG U . . .
H404 H 0.1593 0.7791 0.6088 0.271 Uiso 1 1 calc R U . . .
C405 C 0.1795(10) 0.8986(19) 0.5917(11) 0.20(2) Uani 1 1 d DG U . . .
H405 H 0.2006 0.8753 0.5803 0.243 Uiso 1 1 calc R U . . .
C406 C 0.1732(8) 0.9899(18) 0.5916(11) 0.117(12) Uani 1 1 d DG U . . .
N407 N 0.2001(8) 1.050(2) 0.5771(10) 0.155(18) Uani 1 1 d D U . . .
O408 O 0.2264(10) 1.015(3) 0.5631(14) 0.25(3) Uani 1 1 d D U . . .
O409 O 0.1999(14) 1.126(2) 0.589(3) 0.36(5) Uani 1 1 d D U . . .
C501 C 0.573(2) 0.614(4) 0.5810(18) 0.125(15) Uani 0.42(2) 1 d DG U P I 16
H501 H 0.5597 0.6567 0.5606 0.151 Uiso 0.42(2) 1 calc R U P I 16
C502 C 0.569(2) 0.524(4) 0.572(2) 0.127(15) Uani 0.42(2) 1 d DG U P I 16
H502 H 0.5523 0.5048 0.5446 0.152 Uiso 0.42(2) 1 calc R U P I 16
C503 C 0.588(2) 0.462(3) 0.601(3) 0.126(15) Uani 0.42(2) 1 d DG U P I 16
H503 H 0.5849 0.4000 0.5950 0.151 Uiso 0.42(2) 1 calc R U P I 16
C504 C 0.612(3) 0.490(3) 0.641(3) 0.126(15) Uani 0.42(2) 1 d DG U P I 16
H504 H 0.6249 0.4470 0.6613 0.151 Uiso 0.42(2) 1 calc R U P I 16
C505 C 0.616(2) 0.580(3) 0.650(2) 0.125(15) Uani 0.42(2) 1 d DG U P I 16
H505 H 0.6323 0.5989 0.6773 0.150 Uiso 0.42(2) 1 calc R U P I 16
C506 C 0.597(2) 0.642(3) 0.6205(19) 0.127(14) Uani 0.42(2) 1 d DG U P I 16
N507 N 0.5981(17) 0.735(3) 0.6318(17) 0.127(15) Uani 0.42(2) 1 d D U P I 16
O508 O 0.622(2) 0.755(4) 0.6652(19) 0.129(16) Uani 0.42(2) 1 d D U P I 16
O509 O 0.586(2) 0.787(3) 0.602(2) 0.133(16) Uani 0.42(2) 1 d D U P I 16
C51B C 0.603(3) 0.538(5) 0.590(2) 0.23(2) Uani 0.50(2) 1 d DG U P J 17
H51B H 0.5909 0.5669 0.5632 0.278 Uiso 0.50(2) 1 calc R U P J 17
C52B C 0.607(3) 0.446(5) 0.591(4) 0.23(2) Uani 0.50(2) 1 d DG U P J 17
H52B H 0.5979 0.4122 0.5649 0.277 Uiso 0.50(2) 1 calc R U P J 17
C53B C 0.624(3) 0.404(4) 0.630(4) 0.23(2) Uani 0.50(2) 1 d DG U P J 17
H53B H 0.6271 0.3411 0.6310 0.277 Uiso 0.50(2) 1 calc R U P J 17
C54B C 0.637(3) 0.454(5) 0.669(3) 0.23(2) Uani 0.50(2) 1 d DG U P J 17
H54B H 0.6493 0.4248 0.6954 0.277 Uiso 0.50(2) 1 calc R U P J 17
C55B C 0.633(3) 0.546(5) 0.668(3) 0.23(2) Uani 0.50(2) 1 d DG U P J 17
H55B H 0.6423 0.5796 0.6936 0.277 Uiso 0.50(2) 1 calc R U P J 17
C56B C 0.616(3) 0.588(4) 0.628(2) 0.23(2) Uani 0.50(2) 1 d DG U P J 17
N57B N 0.607(2) 0.681(4) 0.629(2) 0.23(2) Uani 0.50(2) 1 d D U P J 17
O58B O 0.604(3) 0.712(5) 0.665(2) 0.23(2) Uani 0.50(2) 1 d D U P J 17
O59B O 0.593(3) 0.716(5) 0.593(3) 0.23(2) Uani 0.50(2) 1 d D U P J 17
C601 C -0.0196(5) 0.3658(16) 0.9504(5) 0.086(9) Uani 1 1 d DG U . K 9
H601 H -0.0307 0.3605 0.9196 0.103 Uiso 1 1 calc R U . K 9
C602 C -0.0414(5) 0.4010(19) 0.9794(8) 0.107(15) Uani 1 1 d DG U . K 9
H602 H -0.0673 0.4197 0.9685 0.128 Uiso 1 1 calc R U . K 9
C603 C -0.0251(7) 0.4088(19) 1.0245(7) 0.129(18) Uani 1 1 d DG U . K 9
H603 H -0.0400 0.4329 1.0443 0.155 Uiso 1 1 calc R U . K 9
C604 C 0.0129(7) 0.3815(16) 1.0404(5) 0.083(9) Uani 1 1 d DG U . K 9
H604 H 0.0240 0.3868 1.0712 0.100 Uiso 1 1 calc R U . K 9
C605 C 0.0347(5) 0.3463(14) 1.0114(5) 0.086(9) Uani 1 1 d DG U . K 9
H605 H 0.0607 0.3276 1.0223 0.103 Uiso 1 1 calc R U . K 9
C606 C 0.0184(5) 0.3385(14) 0.9664(5) 0.063(6) Uani 1 1 d DG U . K 9
N607 N 0.0414(5) 0.3080(15) 0.9355(5) 0.061(6) Uani 1 1 d D U . K 9
O608 O 0.0268(6) 0.3120(18) 0.8962(5) 0.087(7) Uani 1 1 d D U . K 9
O609 O 0.0720(5) 0.2717(16) 0.9507(7) 0.079(6) Uani 1 1 d D U . K 9
C701 C 0.2756(8) 0.4389(16) 0.3467(7) 0.105(12) Uani 1 1 d DG U . L 9
H701 H 0.2634 0.4585 0.3178 0.126 Uiso 1 1 calc R U . L 9
C702 C 0.2804(8) 0.3486(15) 0.3556(9) 0.113(13) Uani 1 1 d DG U . L 9
H702 H 0.2716 0.3063 0.3328 0.136 Uiso 1 1 calc R U . L 9
C703 C 0.2981(10) 0.3199(13) 0.3979(10) 0.14(2) Uani 1 1 d DG U . L 9
H703 H 0.3014 0.2582 0.4039 0.163 Uiso 1 1 calc R U . L 9
C704 C 0.3110(10) 0.3817(17) 0.4313(8) 0.18(3) Uani 1 1 d DG U . L 9
H704 H 0.3232 0.3621 0.4601 0.210 Uiso 1 1 calc R U . L 9
C705 C 0.3062(9) 0.4721(15) 0.4224(7) 0.099(11) Uani 1 1 d DG U . L 9
H705 H 0.3150 0.5143 0.4452 0.119 Uiso 1 1 calc R U . L 9
C706 C 0.2885(9) 0.5007(12) 0.3801(8) 0.113(13) Uani 1 1 d DG U . L 9
N707 N 0.2799(12) 0.5937(15) 0.3721(9) 0.17(2) Uani 1 1 d D U . L 9
O708 O 0.2677(19) 0.6137(19) 0.3335(10) 0.25(3) Uani 1 1 d D U . L 9
O709 O 0.2952(11) 0.6453(17) 0.4009(11) 0.176(19) Uani 1 1 d D U . L 9
C801 C 0.7366(7) 0.5069(17) 0.2190(8) 0.115(16) Uani 0.845(11) 1 d DG U P G 18
H801 H 0.7467 0.5499 0.2016 0.138 Uiso 0.845(11) 1 calc R U P G 18
C802 C 0.7506(7) 0.4202(19) 0.2214(9) 0.091(11) Uani 0.845(11) 1 d DG U P G 18
H802 H 0.7702 0.4039 0.2057 0.109 Uiso 0.845(11) 1 calc R U P G 18
C803 C 0.7358(8) 0.3574(15) 0.2468(10) 0.117(15) Uani 0.845(11) 1 d DG U P G 18
H803 H 0.7454 0.2982 0.2485 0.140 Uiso 0.845(11) 1 calc R U P G 18
C804 C 0.7071(9) 0.3813(16) 0.2698(8) 0.095(12) Uani 0.845(11) 1 d DG U P G 18
H804 H 0.6970 0.3383 0.2872 0.114 Uiso 0.845(11) 1 calc R U P G 18
C805 C 0.6931(7) 0.4680(17) 0.2674(7) 0.105(13) Uani 0.845(11) 1 d DG U P G 18
H805 H 0.6735 0.4843 0.2831 0.126 Uiso 0.845(11) 1 calc R U P G 18
C806 C 0.7079(7) 0.5308(14) 0.2420(7) 0.072(8) Uani 0.845(11) 1 d DG U P G 18
N807 N 0.6922(9) 0.6197(17) 0.2375(11) 0.104(12) Uani 0.845(11) 1 d D U P G 18
O808 O 0.7065(15) 0.6693(19) 0.2139(18) 0.23(3) Uani 0.845(11) 1 d D U P G 18
O809 O 0.6602(9) 0.630(2) 0.2461(13) 0.132(13) Uani 0.845(11) 1 d D U P G 18
C901 C 0.1663(5) 0.1791(13) 0.1597(6) 0.066(7) Uani 1 1 d DG U . . .
H901 H 0.1771 0.2014 0.1359 0.079 Uiso 1 1 calc R U . . .
C902 C 0.1884(4) 0.1249(13) 0.1918(7) 0.073(8) Uani 1 1 d DG U . . .
H902 H 0.2143 0.1102 0.1899 0.087 Uiso 1 1 calc R U . . .
C903 C 0.1726(5) 0.0922(12) 0.2266(6) 0.065(7) Uani 1 1 d DG U . . .
H903 H 0.1877 0.0551 0.2486 0.078 Uiso 1 1 calc R U . . .
C904 C 0.1347(6) 0.1137(13) 0.2294(5) 0.075(8) Uani 1 1 d DG U . . .
H904 H 0.1239 0.0913 0.2532 0.090 Uiso 1 1 calc R U . . .
C905 C 0.1126(4) 0.1679(12) 0.1973(6) 0.061(7) Uani 1 1 d DG U . . .
H905 H 0.0867 0.1826 0.1992 0.073 Uiso 1 1 calc R U . . .
C906 C 0.1284(5) 0.2006(12) 0.1624(5) 0.063(7) Uani 1 1 d DG U . . .
N907 N 0.1060(8) 0.258(2) 0.1295(8) 0.101(11) Uani 1 1 d D U . . .
O908 O 0.0787(6) 0.2950(17) 0.1403(8) 0.096(8) Uani 1 1 d D U . . .
O909 O 0.1151(9) 0.2639(17) 0.0934(6) 0.114(10) Uani 1 1 d D U . . .


_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 N16 2.045(17) . ?
Zn1 N94 2.078(15) 1_656 ?
Zn1 I1 2.527(3) . ?
Zn1 I2 2.553(3) . ?
Zn2 N1 2.05(3) . ?
Zn2 N46 2.09(3) 4_566 ?
Zn2 I4 2.530(11) . ?
Zn2 I3 2.555(11) . ?
Zn2B N46 2.05(3) 4_566 ?
Zn2B N1 2.08(4) . ?
Zn2B I4B 2.521(11) . ?
Zn2B I3B 2.543(10) . ?
Zn2C N1 1.25(3) . ?
Zn2C N46 2.28(3) 4_566 ?
Zn2C I4C 2.539(16) . ?
Zn2C I3C 2.561(16) . ?
Zn3 N25 2.07(2) . ?
Zn3 N22 2.088(18) . ?
Zn3 I5 2.537(4) . ?
Zn3 I6 2.539(4) . ?
Zn3B N22 2.04(5) . ?
Zn3B N25 2.49(5) . ?
Zn3B I6B 2.53(2) . ?
Zn3B I5B 2.53(2) . ?
Zn4 N40 2.062(19) . ?
Zn4 N49 2.09(2) . ?
Zn4 I8 2.554(4) . ?
Zn4 I7 2.558(4) . ?
Zn4B N49 1.82(3) . ?
Zn4B N40 2.40(3) . ?
Zn4B I8B 2.539(17) . ?
Zn4B I7B 2.544(18) . ?
Zn5 N73 2.086(19) . ?
Zn5 N70 2.101(19) . ?
Zn5 I9 2.537(3) . ?
Zn5 I10 2.553(3) . ?
I10 I23 3.09(2) . ?
Zn6 N64 2.02(2) 4_575 ?
Zn6 N88 2.099(18) . ?
Zn6 I11 2.551(3) . ?
Zn6 I12 2.555(3) . ?
I21 I22 2.760(5) . ?
I21 I29 3.09(5) . ?
I23 I24 2.757(11) . ?
I25 I26 2.757(11) . ?
I27 I28 2.755(11) . ?
I29 I30 2.757(11) . ?
N1 C2 1.30(4) . ?
N1 C6 1.35(4) . ?
C2 C3 1.35(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.37(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.36(3) . ?
C4 C7 1.41(4) . ?
C5 C6 1.38(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N8 1.32(3) . ?
C7 N12 1.39(3) . ?
N8 C9 1.26(3) . ?
C9 N10 1.37(3) . ?
C9 C19 1.55(3) . ?
N10 C11 1.38(3) . ?
C11 N12 1.28(3) . ?
C11 C13 1.52(3) . ?
C13 C14 1.28(3) . ?
C13 C18 1.36(3) . ?
C14 C15 1.43(3) . ?
C14 H14 0.9500 . ?
C15 N16 1.33(3) . ?
C15 H15 0.9500 . ?
N16 C17 1.36(3) . ?
C17 C18 1.37(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.33(3) . ?
C19 C20 1.40(3) . ?
C20 C21 1.35(3) . ?
C20 H20 0.9500 . ?
C21 N22 1.31(3) . ?
C21 H21 0.9500 . ?
N22 C23 1.33(3) . ?
C23 C24 1.42(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N25 C30 1.27(3) . ?
N25 C26 1.29(4) . ?
C26 C27 1.46(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.36(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.35(3) . ?
C28 C31 1.48(3) . ?
C29 C30 1.39(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 N36 1.30(4) . ?
C31 N32 1.35(4) . ?
N32 C33 1.38(3) . ?
C33 N34 1.31(3) . ?
C33 C37 1.42(3) . ?
N34 C35 1.33(4) . ?
C35 N36 1.32(4) . ?
C35 C43 1.48(4) . ?
C37 C38 1.38(4) . ?
C37 C42 1.44(4) . ?
C38 C39 1.38(4) . ?
C38 H38 0.9500 . ?
C39 N40 1.41(3) . ?
C39 H39 0.9500 . ?
N40 C41 1.27(3) . ?
C41 C42 1.37(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.39(4) . ?
C43 C48 1.44(4) . ?
C44 C45 1.36(4) . ?
C44 H44 0.9500 . ?
C45 N46 1.35(4) . ?
C45 H45 0.9500 . ?
N46 C47 1.34(4) . ?
N46 Zn2B 2.05(3) 4_565 ?
N46 Zn2 2.09(3) 4_565 ?
N46 Zn2C 2.28(3) 4_565 ?
C47 C48 1.40(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N49 C54 1.29(3) . ?
N49 C50 1.33(3) . ?
C50 C51 1.49(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.40(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.34(3) . ?
C52 C55 1.52(3) . ?
C53 C54 1.41(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 N56 1.34(3) . ?
C55 N60 1.35(3) . ?
N56 C57 1.28(3) . ?
C57 N58 1.34(3) . ?
C57 C61 1.44(3) . ?
N58 C59 1.34(3) . ?
C59 N60 1.34(3) . ?
C59 C67 1.50(3) . ?
C61 C66 1.38(3) . ?
C61 C62 1.42(3) . ?
C62 C63 1.31(3) . ?
C62 H62 0.9500 . ?
C63 N64 1.41(3) . ?
C63 H63 0.9500 . ?
N64 C65 1.36(3) . ?
N64 Zn6 2.02(2) 4_576 ?
C65 C66 1.33(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.34(3) . ?
C67 C68 1.41(3) . ?
C68 C69 1.34(3) . ?
C68 H68 0.9500 . ?
C69 N70 1.30(3) . ?
C69 H69 0.9500 . ?
N70 C71 1.33(3) . ?
C71 C72 1.45(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
N73 C74 1.31(3) . ?
N73 C78 1.36(3) . ?
C74 C75 1.36(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.38(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.38(3) . ?
C76 C79 1.51(3) . ?
C77 C78 1.37(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 N80 1.26(2) . ?
C79 N84 1.38(3) . ?
N80 C81 1.33(3) . ?
C81 N82 1.34(3) . ?
C81 C91 1.53(3) . ?
N82 C83 1.33(3) . ?
C83 N84 1.33(3) . ?
C83 C85 1.55(3) . ?
C85 C86 1.35(3) . ?
C85 C90 1.38(3) . ?
C86 C87 1.41(3) . ?
C86 H86 0.9500 . ?
C87 N88 1.30(3) . ?
C87 H87 0.9500 . ?
N88 C89 1.35(3) . ?
C89 C90 1.38(3) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.31(3) . ?
C91 C96 1.36(3) . ?
C92 C93 1.41(3) . ?
C92 H92 0.9500 . ?
C93 N94 1.36(3) . ?
C93 H93 0.9500 . ?
N94 C95 1.29(3) . ?
N94 Zn1 2.078(15) 1_454 ?
C95 C96 1.43(3) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 H101 0.9500 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 N107 1.439(15) . ?
N107 O109 1.212(16) . ?
N107 O108 1.213(15) . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 H201 0.9500 . ?
C202 C203 1.3900 . ?
C202 H202 0.9500 . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 C205 1.3900 . ?
C204 H204 0.9500 . ?
C205 C206 1.3900 . ?
C205 H205 0.9500 . ?
C206 N207 1.440(16) . ?
N207 O208 1.212(16) . ?
N207 O209 1.215(16) . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 H301 0.9500 . ?
C302 C303 1.3900 . ?
C302 H302 0.9500 . ?
C303 C304 1.3900 . ?
C303 H303 0.9500 . ?
C304 C305 1.3900 . ?
C304 H304 0.9500 . ?
C305 C306 1.3900 . ?
C305 H305 0.9500 . ?
C306 N307 1.440(16) . ?
N307 O308 1.212(16) . ?
N307 O309 1.212(16) . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C401 H401 0.9500 . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 N407 1.440(16) . ?
N407 O408 1.215(16) . ?
N407 O409 1.215(16) . ?
C501 C502 1.3900 . ?
C501 C506 1.3900 . ?
C501 H501 0.9500 . ?
C502 C503 1.3900 . ?
C502 H502 0.9500 . ?
C503 C504 1.3900 . ?
C503 H503 0.9500 . ?
C504 C505 1.3900 . ?
C504 H504 0.9500 . ?
C505 C506 1.3900 . ?
C505 H505 0.9500 . ?
C506 N507 1.442(16) . ?
N507 O508 1.216(16) . ?
N507 O509 1.217(17) . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C51B H51B 0.9500 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B N57B 1.441(16) . ?
N57B O58B 1.214(16) . ?
N57B O59B 1.214(17) . ?
C601 C602 1.3900 . ?
C601 C606 1.3900 . ?
C601 H601 0.9500 . ?
C602 C603 1.3900 . ?
C602 H602 0.9500 . ?
C603 C604 1.3900 . ?
C603 H603 0.9500 . ?
C604 C605 1.3900 . ?
C604 H604 0.9500 . ?
C605 C606 1.3900 . ?
C605 H605 0.9500 . ?
C606 N607 1.439(15) . ?
N607 O609 1.212(16) . ?
N607 O608 1.213(15) . ?
C701 C702 1.3900 . ?
C701 C706 1.3900 . ?
C701 H701 0.9500 . ?
C702 C703 1.3900 . ?
C702 H702 0.9500 . ?
C703 C704 1.3900 . ?
C703 H703 0.9500 . ?
C704 C705 1.3900 . ?
C704 H704 0.9500 . ?
C705 C706 1.3900 . ?
C705 H705 0.9500 . ?
C706 N707 1.441(16) . ?
N707 O708 1.215(16) . ?
N707 O709 1.216(16) . ?
C801 C802 1.3900 . ?
C801 C806 1.3900 . ?
C801 H801 0.9500 . ?
C802 C803 1.3900 . ?
C802 H802 0.9500 . ?
C803 C804 1.3900 . ?
C803 H803 0.9500 . ?
C804 C805 1.3900 . ?
C804 H804 0.9500 . ?
C805 C806 1.3900 . ?
C805 H805 0.9500 . ?
C806 N807 1.441(16) . ?
N807 O808 1.214(16) . ?
N807 O809 1.215(16) . ?
C901 C902 1.3900 . ?
C901 C906 1.3900 . ?
C901 H901 0.9500 . ?
C902 C903 1.3900 . ?
C902 H902 0.9500 . ?
C903 C904 1.3900 . ?
C903 H903 0.9500 . ?
C904 C905 1.3900 . ?
C904 H904 0.9500 . ?
C905 C906 1.3900 . ?
C905 H905 0.9500 . ?
C906 N907 1.440(15) . ?
N907 O908 1.211(15) . ?
N907 O909 1.213(16) . ?

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
N16 Zn1 N94 104.4(7) . 1_656 ?
N16 Zn1 I1 106.6(5) . . ?
N94 Zn1 I1 107.3(5) 1_656 . ?
N16 Zn1 I2 105.9(5) . . ?
N94 Zn1 I2 107.6(5) 1_656 . ?
I1 Zn1 I2 123.53(11) . . ?
N1 Zn2 N46 99.0(12) . 4_566 ?
N1 Zn2 I4 115.8(10) . . ?
N46 Zn2 I4 111.3(11) 4_566 . ?
N1 Zn2 I3 99.9(9) . . ?
N46 Zn2 I3 108.8(11) 4_566 . ?
I4 Zn2 I3 119.8(6) . . ?
N46 Zn2B N1 99.4(12) 4_566 . ?
N46 Zn2B I4B 102.9(10) 4_566 . ?
N1 Zn2B I4B 107.5(9) . . ?
N46 Zn2B I3B 112.8(11) 4_566 . ?
N1 Zn2B I3B 107.2(9) . . ?
I4B Zn2B I3B 124.1(6) . . ?
N1 Zn2C N46 123.3(17) . 4_566 ?
N1 Zn2C I4C 119.5(17) . . ?
N46 Zn2C I4C 108.8(11) 4_566 . ?
N1 Zn2C I3C 85.6(14) . . ?
N46 Zn2C I3C 96.2(11) 4_566 . ?
I4C Zn2C I3C 118.7(9) . . ?
N25 Zn3 N22 97.6(8) . . ?
N25 Zn3 I5 113.5(7) . . ?
N22 Zn3 I5 107.6(6) . . ?
N25 Zn3 I6 103.6(6) . . ?
N22 Zn3 I6 109.5(6) . . ?
I5 Zn3 I6 122.21(13) . . ?
N22 Zn3B N25 86.9(16) . . ?
N22 Zn3B I6B 98.4(19) . . ?
N25 Zn3B I6B 80.0(17) . . ?
N22 Zn3B I5B 125(2) . . ?
N25 Zn3B I5B 132(2) . . ?
I6B Zn3B I5B 121.7(17) . . ?
N40 Zn4 N49 103.6(9) . . ?
N40 Zn4 I8 107.6(7) . . ?
N49 Zn4 I8 105.9(6) . . ?
N40 Zn4 I7 107.8(7) . . ?
N49 Zn4 I7 106.5(6) . . ?
I8 Zn4 I7 123.65(15) . . ?
N49 Zn4B N40 100.5(12) . . ?
N49 Zn4B I8B 134.5(15) . . ?
N40 Zn4B I8B 123.6(12) . . ?
N49 Zn4B I7B 74.3(11) . . ?
N40 Zn4B I7B 78.3(10) . . ?
I8B Zn4B I7B 122.0(11) . . ?
N73 Zn5 N70 100.7(7) . . ?
N73 Zn5 I9 108.2(6) . . ?
N70 Zn5 I9 108.2(5) . . ?
N73 Zn5 I10 102.2(6) . . ?
N70 Zn5 I10 107.1(5) . . ?
I9 Zn5 I10 127.22(12) . . ?
Zn5 I10 I23 97.7(6) . . ?
N64 Zn6 N88 104.6(8) 4_575 . ?
N64 Zn6 I11 106.3(5) 4_575 . ?
N88 Zn6 I11 109.1(5) . . ?
N64 Zn6 I12 106.0(5) 4_575 . ?
N88 Zn6 I12 109.3(4) . . ?
I11 Zn6 I12 120.30(11) . . ?
I22 I21 I29 137.0(9) . . ?
I24 I23 I10 172.0(14) . . ?
I30 I29 I21 104(2) . . ?
Zn2C N1 C2 139(3) . . ?
Zn2C N1 C6 102(2) . . ?
C2 N1 C6 116(3) . . ?
C2 N1 Zn2 127(2) . . ?
C6 N1 Zn2 117(2) . . ?
C2 N1 Zn2B 120(2) . . ?
C6 N1 Zn2B 124(2) . . ?
N1 C2 C3 124(3) . . ?
N1 C2 H2 117.8 . . ?
C3 C2 H2 117.8 . . ?
C2 C3 C4 122(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 114(2) . . ?
C5 C4 C7 124(2) . . ?
C3 C4 C7 122(2) . . ?
C4 C5 C6 122(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
N1 C6 C5 122(3) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N8 C7 N12 123(2) . . ?
N8 C7 C4 121(2) . . ?
N12 C7 C4 116(2) . . ?
C9 N8 C7 115(2) . . ?
N8 C9 N10 129(2) . . ?
N8 C9 C19 119.9(18) . . ?
N10 C9 C19 111(2) . . ?
C9 N10 C11 111.0(18) . . ?
N12 C11 N10 125.4(18) . . ?
N12 C11 C13 122(2) . . ?
N10 C11 C13 112.3(18) . . ?
C11 N12 C7 116(2) . . ?
C14 C13 C18 120(2) . . ?
C14 C13 C11 124(2) . . ?
C18 C13 C11 116(2) . . ?
C13 C14 C15 121(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
N16 C15 C14 120(2) . . ?
N16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 N16 C17 117.6(19) . . ?
C15 N16 Zn1 122.0(16) . . ?
C17 N16 Zn1 120.4(14) . . ?
N16 C17 C18 121(2) . . ?
N16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 120(2) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C24 C19 C20 118(2) . . ?
C24 C19 C9 125(2) . . ?
C20 C19 C9 117(2) . . ?
C21 C20 C19 118(2) . . ?
C21 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
N22 C21 C20 126(2) . . ?
N22 C21 H21 117.2 . . ?
C20 C21 H21 117.2 . . ?
C21 N22 C23 118(2) . . ?
C21 N22 Zn3B 103(2) . . ?
C23 N22 Zn3B 138(2) . . ?
C21 N22 Zn3 122.2(17) . . ?
C23 N22 Zn3 120.0(17) . . ?
N22 C23 C24 120(2) . . ?
N22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120(2) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C30 N25 C26 121(3) . . ?
C30 N25 Zn3 120.7(19) . . ?
C26 N25 Zn3 119(2) . . ?
C30 N25 Zn3B 122(2) . . ?
C26 N25 Zn3B 116(2) . . ?
N25 C26 C27 121(3) . . ?
N25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 119(3) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C29 C28 C27 114(3) . . ?
C29 C28 C31 122(2) . . ?
C27 C28 C31 123(2) . . ?
C28 C29 C30 124(3) . . ?
C28 C29 H29 117.9 . . ?
C30 C29 H29 117.9 . . ?
N25 C30 C29 120(3) . . ?
N25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
N36 C31 N32 126(2) . . ?
N36 C31 C28 118(3) . . ?
N32 C31 C28 117(3) . . ?
C31 N32 C33 112(2) . . ?
N34 C33 N32 126(2) . . ?
N34 C33 C37 119(2) . . ?
N32 C33 C37 115(2) . . ?
C33 N34 C35 114(2) . . ?
N36 C35 N34 126(2) . . ?
N36 C35 C43 117(3) . . ?
N34 C35 C43 117(3) . . ?
C31 N36 C35 116(2) . . ?
C38 C37 C33 124(2) . . ?
C38 C37 C42 113(2) . . ?
C33 C37 C42 123(2) . . ?
C39 C38 C37 126(2) . . ?
C39 C38 H38 116.9 . . ?
C37 C38 H38 116.9 . . ?
C38 C39 N40 117(2) . . ?
C38 C39 H39 121.7 . . ?
N40 C39 H39 121.7 . . ?
C41 N40 C39 119(2) . . ?
C41 N40 Zn4 122.8(17) . . ?
C39 N40 Zn4 118.5(17) . . ?
C41 N40 Zn4B 130.5(19) . . ?
C39 N40 Zn4B 103.0(17) . . ?
N40 C41 C42 126(3) . . ?
N40 C41 H41 116.8 . . ?
C42 C41 H41 116.8 . . ?
C41 C42 C37 119(3) . . ?
C41 C42 H42 120.6 . . ?
C37 C42 H42 120.7 . . ?
C44 C43 C48 114(3) . . ?
C44 C43 C35 126(3) . . ?
C48 C43 C35 119(3) . . ?
C45 C44 C43 124(3) . . ?
C45 C44 H44 117.8 . . ?
C43 C44 H44 117.8 . . ?
N46 C45 C44 120(3) . . ?
N46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 N46 C45 120(3) . . ?
C47 N46 Zn2B 122(2) . 4_565 ?
C45 N46 Zn2B 118(2) . 4_565 ?
C47 N46 Zn2 109(2) . 4_565 ?
C45 N46 Zn2 131(2) . 4_565 ?
C47 N46 Zn2C 106(2) . 4_565 ?
C45 N46 Zn2C 130(2) . 4_565 ?
N46 C47 C48 122(3) . . ?
N46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C47 C48 C43 119(3) . . ?
C47 C48 H48 120.5 . . ?
C43 C48 H48 120.5 . . ?
C54 N49 C50 122(2) . . ?
C54 N49 Zn4B 154(2) . . ?
C50 N49 Zn4B 79.6(17) . . ?
C54 N49 Zn4 125.4(19) . . ?
C50 N49 Zn4 112.4(16) . . ?
N49 C50 C51 119(2) . . ?
N49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52 C51 C50 115(2) . . ?
C52 C51 H51 122.3 . . ?
C50 C51 H51 122.3 . . ?
C53 C52 C51 122(2) . . ?
C53 C52 C55 120.5(18) . . ?
C51 C52 C55 118(2) . . ?
C52 C53 C54 119(2) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
N49 C54 C53 122(2) . . ?
N49 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
N56 C55 N60 126(2) . . ?
N56 C55 C52 117.9(18) . . ?
N60 C55 C52 116.5(18) . . ?
C57 N56 C55 116.5(19) . . ?
N56 C57 N58 125(2) . . ?
N56 C57 C61 120.1(19) . . ?
N58 C57 C61 115.2(19) . . ?
C57 N58 C59 115.0(18) . . ?
N60 C59 N58 126(2) . . ?
N60 C59 C67 116.2(18) . . ?
N58 C59 C67 118.0(19) . . ?
C59 N60 C55 112.2(19) . . ?
C66 C61 C62 113(2) . . ?
C66 C61 C57 123(2) . . ?
C62 C61 C57 124.8(19) . . ?
C63 C62 C61 124(2) . . ?
C63 C62 H62 118.1 . . ?
C61 C62 H62 118.1 . . ?
C62 C63 N64 123(2) . . ?
C62 C63 H63 118.6 . . ?
N64 C63 H63 118.6 . . ?
C65 N64 C63 113.2(19) . . ?
C65 N64 Zn6 124.9(15) . 4_576 ?
C63 N64 Zn6 121.6(15) . 4_576 ?
C66 C65 N64 125(2) . . ?
C66 C65 H65 117.6 . . ?
N64 C65 H65 117.6 . . ?
C65 C66 C61 123(2) . . ?
C65 C66 H66 118.7 . . ?
C61 C66 H66 118.7 . . ?
C72 C67 C68 119(2) . . ?
C72 C67 C59 121(2) . . ?
C68 C67 C59 120(2) . . ?
C69 C68 C67 121(2) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
N70 C69 C68 122(2) . . ?
N70 C69 H69 119.1 . . ?
C68 C69 H69 119.1 . . ?
C69 N70 C71 120(2) . . ?
C69 N70 Zn5 119.9(16) . . ?
C71 N70 Zn5 119.4(15) . . ?
N70 C71 C72 122(2) . . ?
N70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C67 C72 C71 117(2) . . ?
C67 C72 H72 121.7 . . ?
C71 C72 H72 121.7 . . ?
C74 N73 C78 118(2) . . ?
C74 N73 Zn5 123.6(15) . . ?
C78 N73 Zn5 116.6(16) . . ?
N73 C74 C75 124(2) . . ?
N73 C74 H74 118.1 . . ?
C75 C74 H74 118.1 . . ?
C74 C75 C76 119.9(19) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 115.7(19) . . ?
C77 C76 C79 122(2) . . ?
C75 C76 C79 122.1(18) . . ?
C78 C77 C76 122(2) . . ?
C78 C77 H77 119.0 . . ?
C76 C77 H77 119.0 . . ?
N73 C78 C77 120(2) . . ?
N73 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
N80 C79 N84 126.6(19) . . ?
N80 C79 C76 120.3(18) . . ?
N84 C79 C76 113.0(17) . . ?
C79 N80 C81 116.0(18) . . ?
N80 C81 N82 124.4(18) . . ?
N80 C81 C91 116.4(16) . . ?
N82 C81 C91 118.6(17) . . ?
C83 N82 C81 114.0(19) . . ?
N82 C83 N84 127(2) . . ?
N82 C83 C85 119.9(19) . . ?
N84 C83 C85 113.0(18) . . ?
C83 N84 C79 112.1(18) . . ?
C86 C85 C90 121(2) . . ?
C86 C85 C83 121.0(18) . . ?
C90 C85 C83 118.0(18) . . ?
C85 C86 C87 120(2) . . ?
C85 C86 H86 119.9 . . ?
C87 C86 H86 119.9 . . ?
N88 C87 C86 120(2) . . ?
N88 C87 H87 120.2 . . ?
C86 C87 H87 120.2 . . ?
C87 N88 C89 119.4(19) . . ?
C87 N88 Zn6 124.5(14) . . ?
C89 N88 Zn6 116.2(15) . . ?
N88 C89 C90 125(2) . . ?
N88 C89 H89 117.7 . . ?
C90 C89 H89 117.7 . . ?
C85 C90 C89 115(2) . . ?
C85 C90 H90 122.6 . . ?
C89 C90 H90 122.6 . . ?
C92 C91 C96 121.4(18) . . ?
C92 C91 C81 119.2(17) . . ?
C96 C91 C81 119.2(17) . . ?
C91 C92 C93 120(2) . . ?
C91 C92 H92 119.9 . . ?
C93 C92 H92 119.9 . . ?
N94 C93 C92 119(2) . . ?
N94 C93 H93 120.6 . . ?
C92 C93 H93 120.6 . . ?
C95 N94 C93 120.3(17) . . ?
C95 N94 Zn1 119.1(13) . 1_454 ?
C93 N94 Zn1 120.4(14) . 1_454 ?
N94 C95 C96 121.9(18) . . ?
N94 C95 H95 119.1 . . ?
C96 C95 H95 119.1 . . ?
C91 C96 C95 116.8(19) . . ?
C91 C96 H96 121.6 . . ?
C95 C96 H96 121.6 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 H101 120.0 . . ?
C106 C101 H101 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 N107 120.0(9) . . ?
C101 C106 N107 120.0(9) . . ?
O109 N107 O108 125.4(19) . . ?
O109 N107 C106 118.1(14) . . ?
O108 N107 C106 116.1(14) . . ?
C202 C201 C206 120.0 . . ?
C202 C201 H201 120.0 . . ?
C206 C201 H201 120.0 . . ?
C203 C202 C201 120.0 . . ?
C203 C202 H202 120.0 . . ?
C201 C202 H202 120.0 . . ?
C202 C203 C204 120.0 . . ?
C202 C203 H203 120.0 . . ?
C204 C203 H203 120.0 . . ?
C203 C204 C205 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 C206 120.0 . . ?
C204 C205 H205 120.0 . . ?
C206 C205 H205 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 N207 120.8(10) . . ?
C201 C206 N207 119.2(10) . . ?
O208 N207 O209 125(2) . . ?
O208 N207 C206 116.5(17) . . ?
O209 N207 C206 117.0(16) . . ?
C302 C301 C306 120.0 . . ?
C302 C301 H301 120.0 . . ?
C306 C301 H301 120.0 . . ?
C303 C302 C301 120.0 . . ?
C303 C302 H302 120.0 . . ?
C301 C302 H302 120.0 . . ?
C302 C303 C304 120.0 . . ?
C302 C303 H303 120.0 . . ?
C304 C303 H303 120.0 . . ?
C303 C304 C305 120.0 . . ?
C303 C304 H304 120.0 . . ?
C305 C304 H304 120.0 . . ?
C306 C305 C304 120.0 . . ?
C306 C305 H305 120.0 . . ?
C304 C305 H305 120.0 . . ?
C305 C306 C301 120.0 . . ?
C305 C306 N307 120.2(10) . . ?
C301 C306 N307 119.8(10) . . ?
O308 N307 O309 126(2) . . ?
O308 N307 C306 116.0(15) . . ?
O309 N307 C306 118.1(15) . . ?
C402 C401 C406 120.0 . . ?
C402 C401 H401 120.0 . . ?
C406 C401 H401 120.0 . . ?
C403 C402 C401 120.0 . . ?
C403 C402 H402 120.0 . . ?
C401 C402 H402 120.0 . . ?
C402 C403 C404 120.0 . . ?
C402 C403 H403 120.0 . . ?
C404 C403 H403 120.0 . . ?
C405 C404 C403 120.0 . . ?
C405 C404 H404 120.0 . . ?
C403 C404 H404 120.0 . . ?
C404 C405 C406 120.0 . . ?
C404 C405 H405 120.0 . . ?
C406 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 N407 120.2(10) . . ?
C401 C406 N407 119.6(10) . . ?
O408 N407 O409 125(2) . . ?
O408 N407 C406 115.6(16) . . ?
O409 N407 C406 117.0(16) . . ?
C502 C501 C506 120.0 . . ?
C502 C501 H501 120.0 . . ?
C506 C501 H501 120.0 . . ?
C501 C502 C503 120.0 . . ?
C501 C502 H502 120.0 . . ?
C503 C502 H502 120.0 . . ?
C502 C503 C504 120.00(6) . . ?
C502 C503 H503 120.0 . . ?
C504 C503 H503 120.0 . . ?
C503 C504 C505 120.0 . . ?
C503 C504 H504 120.0 . . ?
C505 C504 H504 120.0 . . ?
C504 C505 C506 120.0 . . ?
C504 C505 H505 120.0 . . ?
C506 C505 H505 120.0 . . ?
C505 C506 C501 120.0 . . ?
C505 C506 N507 120.4(11) . . ?
C501 C506 N507 119.3(11) . . ?
O508 N507 O509 124(2) . . ?
O508 N507 C506 115.3(17) . . ?
O509 N507 C506 116.5(17) . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C56B C51B H51B 120.0 . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C54B C53B C52B 120.00(8) . . ?
C54B C53B H53B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C55B C56B C51B 120.00(6) . . ?
C55B C56B N57B 120.0(11) . . ?
C51B C56B N57B 119.4(12) . . ?
O58B N57B O59B 125(2) . . ?
O58B N57B C56B 115.7(17) . . ?
O59B N57B C56B 117.3(17) . . ?
C602 C601 C606 120.0 . . ?
C602 C601 H601 120.0 . . ?
C606 C601 H601 120.0 . . ?
C601 C602 C603 120.0 . . ?
C601 C602 H602 120.0 . . ?
C603 C602 H602 120.0 . . ?
C604 C603 C602 120.0 . . ?
C604 C603 H603 120.0 . . ?
C602 C603 H603 120.0 . . ?
C603 C604 C605 120.0 . . ?
C603 C604 H604 120.0 . . ?
C605 C604 H604 120.0 . . ?
C606 C605 C604 120.0 . . ?
C606 C605 H605 120.0 . . ?
C604 C605 H605 120.0 . . ?
C605 C606 C601 120.0 . . ?
C605 C606 N607 120.6(8) . . ?
C601 C606 N607 119.3(8) . . ?
O609 N607 O608 124.8(18) . . ?
O609 N607 C606 117.5(13) . . ?
O608 N607 C606 117.2(13) . . ?
C702 C701 C706 120.0 . . ?
C702 C701 H701 120.0 . . ?
C706 C701 H701 120.0 . . ?
C701 C702 C703 120.0 . . ?
C701 C702 H702 120.0 . . ?
C703 C702 H702 120.0 . . ?
C704 C703 C702 120.0 . . ?
C704 C703 H703 120.0 . . ?
C702 C703 H703 120.0 . . ?
C703 C704 C705 120.0 . . ?
C703 C704 H704 120.0 . . ?
C705 C704 H704 120.0 . . ?
C704 C705 C706 120.0 . . ?
C704 C705 H705 120.0 . . ?
C706 C705 H705 120.0 . . ?
C705 C706 C701 120.0 . . ?
C705 C706 N707 119.9(9) . . ?
C701 C706 N707 119.8(9) . . ?
O708 N707 O709 125(2) . . ?
O708 N707 C706 115.3(16) . . ?
O709 N707 C706 116.7(15) . . ?
C802 C801 C806 120.0 . . ?
C802 C801 H801 120.0 . . ?
C806 C801 H801 120.0 . . ?
C803 C802 C801 120.0 . . ?
C803 C802 H802 120.0 . . ?
C801 C802 H802 120.0 . . ?
C804 C803 C802 120.0 . . ?
C804 C803 H803 120.0 . . ?
C802 C803 H803 120.0 . . ?
C803 C804 C805 120.0 . . ?
C803 C804 H804 120.0 . . ?
C805 C804 H804 120.0 . . ?
C806 C805 C804 120.0 . . ?
C806 C805 H805 120.0 . . ?
C804 C805 H805 120.0 . . ?
C805 C806 C801 120.0 . . ?
C805 C806 N807 120.4(9) . . ?
C801 C806 N807 119.5(9) . . ?
O808 N807 O809 124(2) . . ?
O808 N807 C806 115.6(15) . . ?
O809 N807 C806 116.7(16) . . ?
C902 C901 C906 120.0 . . ?
C902 C901 H901 120.0 . . ?
C906 C901 H901 120.0 . . ?
C903 C902 C901 120.0 . . ?
C903 C902 H902 120.0 . . ?
C901 C902 H902 120.0 . . ?
C902 C903 C904 120.0 . . ?
C902 C903 H903 120.0 . . ?
C904 C903 H903 120.0 . . ?
C905 C904 C903 120.0 . . ?
C905 C904 H904 120.0 . . ?
C903 C904 H904 120.0 . . ?
C906 C905 C904 120.0 . . ?
C906 C905 H905 120.0 . . ?
C904 C905 H905 120.0 . . ?
C905 C906 C901 120.0 . . ?
C905 C906 N907 120.5(9) . . ?
C901 C906 N907 119.5(9) . . ?
O908 N907 O909 125.7(18) . . ?
O908 N907 C906 115.7(13) . . ?
O909 N907 C906 118.6(14) . . ?

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
N46 Zn2C N1 C2 134(4) 4_566 . . . ?
I4C Zn2C N1 C2 -81(4) . . . . ?
I3C Zn2C N1 C2 39(4) . . . . ?
N46 Zn2C N1 C6 -67(3) 4_566 . . . ?
I4C Zn2C N1 C6 77(2) . . . . ?
I3C Zn2C N1 C6 -162.0(19) . . . . ?
Zn2C N1 C2 C3 162(4) . . . . ?
C6 N1 C2 C3 6(5) . . . . ?
Zn2 N1 C2 C3 174(3) . . . . ?
Zn2B N1 C2 C3 -171(3) . . . . ?
N1 C2 C3 C4 -7(6) . . . . ?
C2 C3 C4 C5 2(5) . . . . ?
C2 C3 C4 C7 180(3) . . . . ?
C3 C4 C5 C6 2(4) . . . . ?
C7 C4 C5 C6 -175(3) . . . . ?
Zn2C N1 C6 C5 -166(3) . . . . ?
C2 N1 C6 C5 -1(4) . . . . ?
Zn2 N1 C6 C5 -171(2) . . . . ?
Zn2B N1 C6 C5 175(2) . . . . ?
C4 C5 C6 N1 -3(4) . . . . ?
C5 C4 C7 N8 171(2) . . . . ?
C3 C4 C7 N8 -7(4) . . . . ?
C5 C4 C7 N12 -5(4) . . . . ?
C3 C4 C7 N12 178(3) . . . . ?
N12 C7 N8 C9 2(3) . . . . ?
C4 C7 N8 C9 -173(2) . . . . ?
C7 N8 C9 N10 -2(4) . . . . ?
C7 N8 C9 C19 -178.4(19) . . . . ?
N8 C9 N10 C11 -2(3) . . . . ?
C19 C9 N10 C11 175.1(17) . . . . ?
C9 N10 C11 N12 5(3) . . . . ?
C9 N10 C11 C13 -176.4(18) . . . . ?
N10 C11 N12 C7 -5(3) . . . . ?
C13 C11 N12 C7 177(2) . . . . ?
N8 C7 N12 C11 1(3) . . . . ?
C4 C7 N12 C11 176(2) . . . . ?
N12 C11 C13 C14 168(2) . . . . ?
N10 C11 C13 C14 -11(3) . . . . ?
N12 C11 C13 C18 -14(3) . . . . ?
N10 C11 C13 C18 168(2) . . . . ?
C18 C13 C14 C15 -2(4) . . . . ?
C11 C13 C14 C15 177(2) . . . . ?
C13 C14 C15 N16 1(4) . . . . ?
C14 C15 N16 C17 -1(4) . . . . ?
C14 C15 N16 Zn1 177.2(18) . . . . ?
C15 N16 C17 C18 2(4) . . . . ?
Zn1 N16 C17 C18 -176(2) . . . . ?
C14 C13 C18 C17 3(4) . . . . ?
C11 C13 C18 C17 -176(2) . . . . ?
N16 C17 C18 C13 -3(4) . . . . ?
N8 C9 C19 C24 161(2) . . . . ?
N10 C9 C19 C24 -16(3) . . . . ?
N8 C9 C19 C20 -18(3) . . . . ?
N10 C9 C19 C20 165(2) . . . . ?
C24 C19 C20 C21 3(4) . . . . ?
C9 C19 C20 C21 -177(2) . . . . ?
C19 C20 C21 N22 0(4) . . . . ?
C20 C21 N22 C23 -1(4) . . . . ?
C20 C21 N22 Zn3B -170(3) . . . . ?
C20 C21 N22 Zn3 177(2) . . . . ?
C21 N22 C23 C24 -1(3) . . . . ?
Zn3B N22 C23 C24 163(3) . . . . ?
Zn3 N22 C23 C24 -179.1(17) . . . . ?
C20 C19 C24 C23 -5(4) . . . . ?
C9 C19 C24 C23 176(2) . . . . ?
N22 C23 C24 C19 4(4) . . . . ?
C30 N25 C26 C27 -8(6) . . . . ?
Zn3 N25 C26 C27 168(3) . . . . ?
Zn3B N25 C26 C27 -172(3) . . . . ?
N25 C26 C27 C28 0(5) . . . . ?
C26 C27 C28 C29 8(5) . . . . ?
C26 C27 C28 C31 -179(3) . . . . ?
C27 C28 C29 C30 -8(5) . . . . ?
C31 C28 C29 C30 179(4) . . . . ?
C26 N25 C30 C29 9(6) . . . . ?
Zn3 N25 C30 C29 -168(3) . . . . ?
Zn3B N25 C30 C29 172(3) . . . . ?
C28 C29 C30 N25 0(7) . . . . ?
C29 C28 C31 N36 -10(5) . . . . ?
C27 C28 C31 N36 176(3) . . . . ?
C29 C28 C31 N32 168(3) . . . . ?
C27 C28 C31 N32 -5(5) . . . . ?
N36 C31 N32 C33 2(5) . . . . ?
C28 C31 N32 C33 -177(3) . . . . ?
C31 N32 C33 N34 0(4) . . . . ?
C31 N32 C33 C37 180(3) . . . . ?
N32 C33 N34 C35 1(4) . . . . ?
C37 C33 N34 C35 -179(3) . . . . ?
C33 N34 C35 N36 -4(4) . . . . ?
C33 N34 C35 C43 175(3) . . . . ?
N32 C31 N36 C35 -4(5) . . . . ?
C28 C31 N36 C35 174(3) . . . . ?
N34 C35 N36 C31 6(5) . . . . ?
C43 C35 N36 C31 -174(3) . . . . ?
N34 C33 C37 C38 170(3) . . . . ?
N32 C33 C37 C38 -10(4) . . . . ?
N34 C33 C37 C42 -8(4) . . . . ?
N32 C33 C37 C42 173(3) . . . . ?
C33 C37 C38 C39 -174(3) . . . . ?
C42 C37 C38 C39 4(5) . . . . ?
C37 C38 C39 N40 1(5) . . . . ?
C38 C39 N40 C41 -2(4) . . . . ?
C38 C39 N40 Zn4 177(2) . . . . ?
C38 C39 N40 Zn4B 150(2) . . . . ?
C39 N40 C41 C42 -2(5) . . . . ?
Zn4 N40 C41 C42 178(3) . . . . ?
Zn4B N40 C41 C42 -146(3) . . . . ?
N40 C41 C42 C37 8(6) . . . . ?
C38 C37 C42 C41 -8(5) . . . . ?
C33 C37 C42 C41 170(3) . . . . ?
N36 C35 C43 C44 171(3) . . . . ?
N34 C35 C43 C44 -9(5) . . . . ?
N36 C35 C43 C48 5(5) . . . . ?
N34 C35 C43 C48 -175(3) . . . . ?
C48 C43 C44 C45 -6(6) . . . . ?
C35 C43 C44 C45 -172(4) . . . . ?
C43 C44 C45 N46 0(7) . . . . ?
C44 C45 N46 C47 4(6) . . . . ?
C44 C45 N46 Zn2B 180(3) . . . 4_565 ?
C44 C45 N46 Zn2 -178(3) . . . 4_565 ?
C44 C45 N46 Zn2C -147(3) . . . 4_565 ?
C45 N46 C47 C48 -3(6) . . . . ?
Zn2B N46 C47 C48 -178(3) 4_565 . . . ?
Zn2 N46 C47 C48 179(3) 4_565 . . . ?
Zn2C N46 C47 C48 154(3) 4_565 . . . ?
N46 C47 C48 C43 -2(6) . . . . ?
C44 C43 C48 C47 7(5) . . . . ?
C35 C43 C48 C47 174(3) . . . . ?
N40 Zn4B N49 C54 -108(5) . . . . ?
I8B Zn4B N49 C54 86(5) . . . . ?
I7B Zn4B N49 C54 -33(5) . . . . ?
N40 Zn4B N49 C50 103.7(19) . . . . ?
I8B Zn4B N49 C50 -62(2) . . . . ?
I7B Zn4B N49 C50 178.3(19) . . . . ?
C54 N49 C50 C51 0(4) . . . . ?
Zn4B N49 C50 C51 164(3) . . . . ?
Zn4 N49 C50 C51 175(2) . . . . ?
N49 C50 C51 C52 4(5) . . . . ?
C50 C51 C52 C53 -1(4) . . . . ?
C50 C51 C52 C55 176(2) . . . . ?
C51 C52 C53 C54 -5(4) . . . . ?
C55 C52 C53 C54 178(2) . . . . ?
C50 N49 C54 C53 -6(4) . . . . ?
Zn4B N49 C54 C53 -149(4) . . . . ?
Zn4 N49 C54 C53 178.6(17) . . . . ?
C52 C53 C54 N49 9(4) . . . . ?
C53 C52 C55 N56 -159(2) . . . . ?
C51 C52 C55 N56 24(3) . . . . ?
C53 C52 C55 N60 23(3) . . . . ?
C51 C52 C55 N60 -154(2) . . . . ?
N60 C55 N56 C57 -2(3) . . . . ?
C52 C55 N56 C57 -179.1(18) . . . . ?
C55 N56 C57 N58 5(3) . . . . ?
C55 N56 C57 C61 -172.9(19) . . . . ?
N56 C57 N58 C59 -2(3) . . . . ?
C61 C57 N58 C59 176.1(17) . . . . ?
C57 N58 C59 N60 -5(3) . . . . ?
C57 N58 C59 C67 177.5(17) . . . . ?
N58 C59 N60 C55 7(3) . . . . ?
C67 C59 N60 C55 -175.0(17) . . . . ?
N56 C55 N60 C59 -4(3) . . . . ?
C52 C55 N60 C59 173.4(18) . . . . ?
N56 C57 C61 C66 161(2) . . . . ?
N58 C57 C61 C66 -17(3) . . . . ?
N56 C57 C61 C62 -19(3) . . . . ?
N58 C57 C61 C62 163(2) . . . . ?
C66 C61 C62 C63 1(4) . . . . ?
C57 C61 C62 C63 -179(2) . . . . ?
C61 C62 C63 N64 -2(4) . . . . ?
C62 C63 N64 C65 2(3) . . . . ?
C62 C63 N64 Zn6 176.3(19) . . . 4_576 ?
C63 N64 C65 C66 -1(3) . . . . ?
Zn6 N64 C65 C66 -175.0(17) 4_576 . . . ?
N64 C65 C66 C61 0(4) . . . . ?
C62 C61 C66 C65 0(3) . . . . ?
C57 C61 C66 C65 180(2) . . . . ?
N60 C59 C67 C72 2(3) . . . . ?
N58 C59 C67 C72 -179.8(19) . . . . ?
N60 C59 C67 C68 178(2) . . . . ?
N58 C59 C67 C68 -4(3) . . . . ?
C72 C67 C68 C69 -5(3) . . . . ?
C59 C67 C68 C69 179(2) . . . . ?
C67 C68 C69 N70 3(4) . . . . ?
C68 C69 N70 C71 0(3) . . . . ?
C68 C69 N70 Zn5 -172.8(18) . . . . ?
C69 N70 C71 C72 -2(3) . . . . ?
Zn5 N70 C71 C72 171.3(16) . . . . ?
C68 C67 C72 C71 4(3) . . . . ?
C59 C67 C72 C71 179.5(18) . . . . ?
N70 C71 C72 C67 0(3) . . . . ?
C78 N73 C74 C75 3(4) . . . . ?
Zn5 N73 C74 C75 -162.2(19) . . . . ?
N73 C74 C75 C76 -1(4) . . . . ?
C74 C75 C76 C77 -4(4) . . . . ?
C74 C75 C76 C79 176(2) . . . . ?
C75 C76 C77 C78 8(4) . . . . ?
C79 C76 C77 C78 -172(3) . . . . ?
C74 N73 C78 C77 1(4) . . . . ?
Zn5 N73 C78 C77 167(2) . . . . ?
C76 C77 C78 N73 -7(5) . . . . ?
C77 C76 C79 N80 -163(3) . . . . ?
C75 C76 C79 N80 17(4) . . . . ?
C77 C76 C79 N84 20(4) . . . . ?
C75 C76 C79 N84 -161(2) . . . . ?
N84 C79 N80 C81 -3(4) . . . . ?
C76 C79 N80 C81 180(2) . . . . ?
C79 N80 C81 N82 -1(3) . . . . ?
C79 N80 C81 C91 -172(2) . . . . ?
N80 C81 N82 C83 4(3) . . . . ?
C91 C81 N82 C83 175(2) . . . . ?
C81 N82 C83 N84 -3(4) . . . . ?
C81 N82 C83 C85 -175(2) . . . . ?
N82 C83 N84 C79 -1(4) . . . . ?
C85 C83 N84 C79 171(2) . . . . ?
N80 C79 N84 C83 5(4) . . . . ?
C76 C79 N84 C83 -179(2) . . . . ?
N82 C83 C85 C86 7(4) . . . . ?
N84 C83 C85 C86 -166(2) . . . . ?
N82 C83 C85 C90 -171(2) . . . . ?
N84 C83 C85 C90 16(3) . . . . ?
C90 C85 C86 C87 -6(4) . . . . ?
C83 C85 C86 C87 176(2) . . . . ?
C85 C86 C87 N88 4(4) . . . . ?
C86 C87 N88 C89 -3(4) . . . . ?
C86 C87 N88 Zn6 177.0(18) . . . . ?
C87 N88 C89 C90 6(4) . . . . ?
Zn6 N88 C89 C90 -175(2) . . . . ?
C86 C85 C90 C89 7(4) . . . . ?
C83 C85 C90 C89 -174(2) . . . . ?
N88 C89 C90 C85 -7(5) . . . . ?
N80 C81 C91 C92 -15(3) . . . . ?
N82 C81 C91 C92 173(2) . . . . ?
N80 C81 C91 C96 169(2) . . . . ?
N82 C81 C91 C96 -2(3) . . . . ?
C96 C91 C92 C93 -8(4) . . . . ?
C81 C91 C92 C93 177(2) . . . . ?
C91 C92 C93 N94 8(4) . . . . ?
C92 C93 N94 C95 -6(3) . . . . ?
C92 C93 N94 Zn1 177.9(16) . . . 1_454 ?
C93 N94 C95 C96 4(3) . . . . ?
Zn1 N94 C95 C96 179.9(17) 1_454 . . . ?
C92 C91 C96 C95 5(3) . . . . ?
C81 C91 C96 C95 -179.6(19) . . . . ?
N94 C95 C96 C91 -3(3) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C104 C105 C106 N107 179(2) . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C102 C101 C106 N107 -179(2) . . . . ?
C105 C106 N107 O109 -177(3) . . . . ?
C101 C106 N107 O109 3(4) . . . . ?
C105 C106 N107 O108 -4(4) . . . . ?
C101 C106 N107 O108 176(3) . . . . ?
C206 C201 C202 C203 0.0 . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C205 C206 C201 0.0 . . . . ?
C204 C205 C206 N207 -179(4) . . . . ?
C202 C201 C206 C205 0.0 . . . . ?
C202 C201 C206 N207 179(4) . . . . ?
C205 C206 N207 O208 4(7) . . . . ?
C201 C206 N207 O208 -175(4) . . . . ?
C205 C206 N207 O209 174(6) . . . . ?
C201 C206 N207 O209 -5(9) . . . . ?
C306 C301 C302 C303 0.0 . . . . ?
C301 C302 C303 C304 0.0 . . . . ?
C302 C303 C304 C305 0.0 . . . . ?
C303 C304 C305 C306 0.0 . . . . ?
C304 C305 C306 C301 0.0 . . . . ?
C304 C305 C306 N307 179(3) . . . . ?
C302 C301 C306 C305 0.0 . . . . ?
C302 C301 C306 N307 -179(3) . . . . ?
C305 C306 N307 O308 -8(5) . . . . ?
C301 C306 N307 O308 171(3) . . . . ?
C305 C306 N307 O309 166(4) . . . . ?
C301 C306 N307 O309 -15(5) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C404 C405 C406 N407 175(3) . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C402 C401 C406 N407 -175(3) . . . . ?
C405 C406 N407 O408 4(5) . . . . ?
C401 C406 N407 O408 180(3) . . . . ?
C405 C406 N407 O409 -159(5) . . . . ?
C401 C406 N407 O409 16(6) . . . . ?
C506 C501 C502 C503 0.0 . . . . ?
C501 C502 C503 C504 0.0 . . . . ?
C502 C503 C504 C505 0.0 . . . . ?
C503 C504 C505 C506 0.0 . . . . ?
C504 C505 C506 C501 0.0 . . . . ?
C504 C505 C506 N507 174(7) . . . . ?
C502 C501 C506 C505 0.0 . . . . ?
C502 C501 C506 N507 -174(7) . . . . ?
C505 C506 N507 O508 11(7) . . . . ?
C501 C506 N507 O508 -175(6) . . . . ?
C505 C506 N507 O509 169(6) . . . . ?
C501 C506 N507 O509 -17(7) . . . . ?
C56B C51B C52B C53B 0.0 . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C54B C55B C56B C51B 0.0 . . . . ?
C54B C55B C56B N57B 171(8) . . . . ?
C52B C51B C56B C55B 0.0 . . . . ?
C52B C51B C56B N57B -171(8) . . . . ?
C55B C56B N57B O58B -20(9) . . . . ?
C51B C56B N57B O58B 151(8) . . . . ?
C55B C56B N57B O59B 176(8) . . . . ?
C51B C56B N57B O59B -13(9) . . . . ?
C606 C601 C602 C603 0.0 . . . . ?
C601 C602 C603 C604 0.0 . . . . ?
C602 C603 C604 C605 0.0 . . . . ?
C603 C604 C605 C606 0.0 . . . . ?
C604 C605 C606 C601 0.0 . . . . ?
C604 C605 C606 N607 176(2) . . . . ?
C602 C601 C606 C605 0.0 . . . . ?
C602 C601 C606 N607 -176(2) . . . . ?
C605 C606 N607 O609 16(3) . . . . ?
C601 C606 N607 O609 -169(2) . . . . ?
C605 C606 N607 O608 -172(2) . . . . ?
C601 C606 N607 O608 4(3) . . . . ?
C706 C701 C702 C703 0.0 . . . . ?
C701 C702 C703 C704 0.0 . . . . ?
C702 C703 C704 C705 0.0 . . . . ?
C703 C704 C705 C706 0.0 . . . . ?
C704 C705 C706 C701 0.0 . . . . ?
C704 C705 C706 N707 174(3) . . . . ?
C702 C701 C706 C705 0.0 . . . . ?
C702 C701 C706 N707 -174(3) . . . . ?
C705 C706 N707 O708 174(4) . . . . ?
C701 C706 N707 O708 -13(5) . . . . ?
C705 C706 N707 O709 13(5) . . . . ?
C701 C706 N707 O709 -173(4) . . . . ?
C806 C801 C802 C803 0.0 . . . . ?
C801 C802 C803 C804 0.0 . . . . ?
C802 C803 C804 C805 0.0 . . . . ?
C803 C804 C805 C806 0.0 . . . . ?
C804 C805 C806 C801 0.0 . . . . ?
C804 C805 C806 N807 177(3) . . . . ?
C802 C801 C806 C805 0.0 . . . . ?
C802 C801 C806 N807 -177(2) . . . . ?
C805 C806 N807 O808 -179(4) . . . . ?
C801 C806 N807 O808 -2(4) . . . . ?
C805 C806 N807 O809 -19(4) . . . . ?
C801 C806 N807 O809 158(3) . . . . ?
C906 C901 C902 C903 0.0 . . . . ?
C901 C902 C903 C904 0.0 . . . . ?
C902 C903 C904 C905 0.0 . . . . ?
C903 C904 C905 C906 0.0 . . . . ?
C904 C905 C906 C901 0.0 . . . . ?
C904 C905 C906 N907 -179(2) . . . . ?
C902 C901 C906 C905 0.0 . . . . ?
C902 C901 C906 N907 179(2) . . . . ?
C905 C906 N907 O908 20(4) . . . . ?
C901 C906 N907 O908 -159(3) . . . . ?
C905 C906 N907 O909 -158(3) . . . . ?
C901 C906 N907 O909 23(4) . . . . ?

_refine_diff_density_max         2.915
_refine_diff_density_min         -2.841
_refine_diff_density_rms         0.324



####################################################################### 
# 
# 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_mm449a
_database_code_depnum_ccdc_archive 'CCDC 1475221'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-02-13 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         
'C72 H48 I12 N24 Zn6, 3(C6 H5 N O2), 2.513(I2) [+ solvent]'
_chemical_formula_sum            'C90 H63 I17.02 N27 O6 Zn6'
_chemical_formula_weight         4171.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   35.047(2)
_cell_length_b                   15.0048(8)
_cell_length_c                   30.5654(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.464(2)
_cell_angle_gamma                90
_cell_volume                     15752.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9577
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.27

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             7689
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    4.280
_shelx_estimated_absorpt_T_min   0.279
_shelx_estimated_absorpt_T_max   0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4027
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28808
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.186
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             28808
_reflns_number_gt                25788
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;






_refine_special_details          
;
 Refined as a 5-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+1000.0000P] 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         28808
_refine_ls_number_parameters     1487
_refine_ls_number_restraints     800
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.1305
_refine_ls_wR_factor_ref         0.2810
_refine_ls_wR_factor_gt          0.2766
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.091
_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
Zn1 Zn 0.88445(13) 0.8393(3) 0.54356(18) 0.0334(9) Uani 0.787(12) 1 d . U P A 1
I1 I 0.86862(12) 0.98606(16) 0.57936(17) 0.0630(13) Uani 0.787(12) 1 d . U P A
1
I2 I 0.89984(7) 0.8291(4) 0.46640(13) 0.0657(13) Uani 0.787(12) 1 d . U P A 1
Zn1B Zn 0.8767(5) 0.8515(11) 0.5557(6) 0.0334(9) Uani 0.213(12) 1 d D U P A 2
I1B I 0.8571(5) 0.9877(9) 0.5981(6) 0.076(3) Uani 0.213(12) 1 d D U P A 2
I2B I 0.9027(4) 0.8731(12) 0.4849(6) 0.082(4) Uani 0.213(12) 1 d D U P A 2
Zn2 Zn 0.66119(7) 0.12555(13) 0.41741(7) 0.0265(5) Uani 0.957(4) 1 d . U P B 3
I3 I 0.71371(5) 0.09969(12) 0.37181(6) 0.0486(4) Uani 0.957(4) 1 d . U P B 3
I4 I 0.63042(6) 0.01004(10) 0.46007(6) 0.0487(5) Uani 0.957(4) 1 d . U P B 3
Zn2B Zn 0.6807(16) 0.108(3) 0.4024(16) 0.0265(5) Uani 0.043(4) 1 d . U P B 4
I3B I 0.7276(13) 0.078(3) 0.3627(13) 0.0486(4) Uani 0.043(4) 1 d . U P B 4
I4B I 0.6424(13) -0.013(2) 0.4446(15) 0.0487(5) Uani 0.043(4) 1 d . U P B 4
Zn3 Zn 0.58634(6) 0.86904(13) 0.23223(7) 0.0293(5) Uani 1 1 d . U . . .
I5 I 0.63238(5) 0.89168(10) 0.30700(5) 0.0491(4) Uani 1 1 d . U . . .
I6 I 0.52655(4) 0.96784(9) 0.20981(5) 0.0451(3) Uani 1 1 d . U . . .
Zn4 Zn 0.36901(6) 0.15880(14) 0.06404(7) 0.0308(5) Uani 1 1 d D U . . .
I7 I 0.35108(5) 0.01677(9) 0.10115(6) 0.0550(4) Uani 1 1 d D U . . .
I8 I 0.38402(5) 0.16251(13) -0.01313(5) 0.0588(4) Uani 1 1 d D U . . .
Zn5 Zn 0.16388(16) 0.8670(3) -0.0933(2) 0.0406(10) Uani 0.893(12) 1 d D U P C 5
I9 I 0.22209(12) 0.8927(3) -0.12877(15) 0.0615(7) Uani 0.893(12) 1 d D U P C 5
I10 I 0.13197(12) 0.9931(2) -0.05777(8) 0.0603(8) Uani 0.893(12) 1 d D U P C 5
Zn5B Zn 0.1599(14) 0.8541(19) -0.087(2) 0.039(4) Uani 0.107(12) 1 d D U P C 6
I9B I 0.2168(11) 0.903(3) -0.1207(15) 0.0615(7) Uani 0.107(12) 1 d D U P C 6
I10B I 0.1174(9) 0.9679(17) -0.0575(8) 0.0603(8) Uani 0.107(12) 1 d D U P C 6
Zn6 Zn 0.0640(3) 0.3867(5) 0.2304(2) 0.0704(17) Uani 0.616(3) 1 d D U P D 7
I11 I 0.09735(18) 0.4066(2) 0.31040(14) 0.1192(18) Uani 0.616(3) 1 d D U P D 7
I12 I 0.0023(2) 0.4693(4) 0.1936(3) 0.141(3) Uani 0.616(3) 1 d D U P D 7
Zn6B Zn 0.0541(7) 0.3965(16) 0.2121(7) 0.0704(17) Uani 0.205(3) 1 d D U P D 8
I11B I 0.0836(5) 0.4571(8) 0.2874(4) 0.1192(18) Uani 0.205(3) 1 d D U P D 8
I12B I -0.0103(6) 0.4545(18) 0.1687(9) 0.141(3) Uani 0.205(3) 1 d D U P D 8
Zn6C Zn 0.0809(5) 0.3881(12) 0.2293(6) 0.0704(17) Uani 0.179(3) 1 d D U P D 9
I11C I 0.1250(6) 0.4112(8) 0.3043(4) 0.1192(18) Uani 0.179(3) 1 d D U P D 9
I12C I 0.0213(5) 0.4868(13) 0.2087(10) 0.141(3) Uani 0.179(3) 1 d D U P D 9
I13 I 0.6958(3) 0.2727(9) 0.3057(4) 0.132(5) Uani 0.284(7) 1 d . U P E 11
I14 I 0.6771(5) 0.4141(14) 0.2546(8) 0.226(11) Uani 0.284(7) 1 d . U P E 11
I15 I 0.3789(4) 0.3217(8) 0.9205(4) 0.148(6) Uani 0.308(7) 1 d . U P F 12
I16 I 0.3819(5) 0.4632(13) 0.8726(6) 0.203(9) Uani 0.308(7) 1 d . U P F 12
I17 I 0.9403(3) 0.0935(6) 0.5884(3) 0.078(3) Uani 0.221(6) 1 d . U P G 13
I18 I 1.0067(4) 0.1786(13) 0.5830(4) 0.144(8) Uani 0.221(6) 1 d . U P G 13
I19 I 0.98149(8) 0.7111(2) 0.45861(9) 0.0718(9) Uani 0.691(4) 1 d . U P H 14
I20 I 1.04575(8) 0.61648(19) 0.44668(9) 0.0681(9) Uani 0.691(4) 1 d . U P H 14
I19B I 0.9023(5) 0.6834(12) 0.4277(5) 0.192(7) Uani 0.309(4) 1 d . U P H 15
I20B I 0.9007(7) 0.5271(16) 0.3810(8) 0.298(15) Uani 0.309(4) 1 d . U P H 15
I24 I 0.2107(6) 0.3918(13) 0.2716(4) 0.229(9) Uani 0.346(10) 1 d . U P I 16
I25 I 0.2662(7) 0.3912(12) 0.2259(5) 0.259(11) Uani 0.346(10) 1 d . U P I 16
I26 I 0.1484(4) 0.5992(9) 0.2449(3) 0.138(5) Uani 0.300(8) 1 d . U P J 17
I27 I 0.2010(5) 0.6696(14) 0.2099(9) 0.257(13) Uani 0.300(8) 1 d . U P J 17
I23 I 1.0303(9) 0.5137(17) 0.4804(7) 0.104(12) Uani 0.106(8) 1 d . . P K 30
N1 N 0.5272(4) 0.2854(9) 0.2295(4) 0.022(3) Uani 1 1 d . U . . .
N2 N 0.5165(4) 0.4216(9) 0.1910(4) 0.020(2) Uani 1 1 d . U . . .
N3 N 0.5650(4) 0.4130(9) 0.2568(5) 0.023(3) Uani 1 1 d . U . . .
N4 N 0.6189(4) 0.1887(10) 0.3715(5) 0.029(3) Uani 1 1 d . U . . .
N5 N 0.4157(4) 0.2163(9) 0.1060(5) 0.026(3) Uani 1 1 d . U . . .
N6 N 0.5709(4) 0.7357(9) 0.2263(5) 0.026(3) Uani 1 1 d . U . . .
N7 N 0.7318(4) 0.5245(10) 0.5277(5) 0.031(3) Uani 1 1 d . U . . .
N8 N 0.6827(4) 0.4824(9) 0.5670(4) 0.025(3) Uani 1 1 d . U . . .
N9 N 0.7206(4) 0.6129(9) 0.5874(5) 0.029(3) Uani 1 1 d . U . . .
N10 N 0.8374(5) 0.7596(13) 0.5461(6) 0.049(4) Uani 1 1 d . U . . .
N11 N 0.6792(4) 0.2331(10) 0.4604(4) 0.027(3) Uani 1 1 d . U . . .
N12 N 0.6190(4) 0.6133(9) 0.6843(5) 0.027(3) Uani 1 1 d . U . . .
N13 N 0.1728(4) 0.5360(10) 0.0718(6) 0.035(3) Uani 1 1 d . U . . .
N14 N 0.2232(4) 0.4867(11) 0.0364(5) 0.037(3) Uani 1 1 d . U . . .
N15 N 0.2067(5) 0.4050(10) 0.0961(6) 0.037(3) Uani 1 1 d . U . . .
N16 N 0.1023(7) 0.4101(12) 0.1870(8) 0.063(4) Uani 1 1 d . U . . .
N17 N 0.3228(4) 0.2455(9) 0.0638(5) 0.029(3) Uani 1 1 d . U . . .
N18 N 0.1767(5) 0.7665(10) -0.0461(5) 0.037(3) Uani 1 1 d . U . . .
N19 N 0.0682(5) 0.5740(12) -0.2542(6) 0.048(4) Uani 1 1 d . U . . .
N20 N 0.0208(5) 0.5643(11) -0.3195(7) 0.051(5) Uani 1 1 d . U . . .
N21 N 0.0333(6) 0.7025(12) -0.2823(7) 0.055(5) Uani 1 1 d . U . . .
N22 N 0.1247(5) 0.7982(12) -0.1401(6) 0.046(3) Uani 1 1 d . U . . .
N23 N 0.0567(7) 0.2466(14) -0.2823(8) 0.060(5) Uani 1 1 d . U . . .
N24 N -0.0721(5) 0.7811(12) -0.4088(7) 0.057(6) Uani 1 1 d . U . . .
C1 C 0.5543(4) 0.3287(10) 0.2589(5) 0.019(3) Uani 1 1 d . U . . .
C2 C 0.5091(5) 0.3373(11) 0.1963(6) 0.026(3) Uani 1 1 d . U . . .
C3 C 0.5446(4) 0.4583(11) 0.2223(6) 0.024(3) Uani 1 1 d . U . . .
C4 C 0.5743(4) 0.2765(10) 0.2996(5) 0.021(3) Uani 1 1 d . U . . .
C5 C 0.5939(6) 0.3215(13) 0.3344(6) 0.040(5) Uani 1 1 d . U . . .
H5A H 0.5927 0.3848 0.3345 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6171(6) 0.2757(11) 0.3720(6) 0.036(4) Uani 1 1 d . U . . .
H6A H 0.6309 0.3083 0.3968 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5969(5) 0.1459(11) 0.3373(6) 0.028(3) Uani 1 1 d . U . . .
H7A H 0.5970 0.0826 0.3380 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5748(5) 0.1859(11) 0.3019(6) 0.027(3) Uani 1 1 d . U . . .
H8A H 0.5596 0.1514 0.2787 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4769(5) 0.2944(12) 0.1630(5) 0.024(3) Uani 1 1 d . U . . .
C10 C 0.4714(6) 0.2058(13) 0.1656(6) 0.037(4) Uani 1 1 d . U . . .
H10A H 0.4888 0.1703 0.1863 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4399(5) 0.1680(12) 0.1372(6) 0.034(4) Uani 1 1 d . U . . .
H11A H 0.4351 0.1061 0.1397 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4216(5) 0.3024(11) 0.1043(6) 0.029(3) Uani 1 1 d . U . . .
H12A H 0.4044 0.3375 0.0832 0.035 Uiso 1 1 calc R U . . .
C13 C 0.4525(5) 0.3434(11) 0.1325(5) 0.025(3) Uani 1 1 d . U . . .
H13A H 0.4564 0.4057 0.1303 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5542(5) 0.5567(11) 0.2232(6) 0.027(3) Uani 1 1 d . U . . .
C15 C 0.5313(6) 0.6148(12) 0.1942(6) 0.034(4) Uani 1 1 d . U . . .
H15A H 0.5100 0.5939 0.1724 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5405(6) 0.7039(12) 0.1979(6) 0.034(4) Uani 1 1 d . U . . .
H16A H 0.5241 0.7448 0.1792 0.041 Uiso 1 1 calc R U . . .
C17 C 0.5930(6) 0.6784(12) 0.2515(8) 0.044(5) Uani 1 1 d . U . . .
H17A H 0.6158 0.6995 0.2708 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5847(6) 0.5871(12) 0.2515(7) 0.041(5) Uani 1 1 d . U . . .
H18A H 0.6008 0.5478 0.2716 0.050 Uiso 1 1 calc R U . . .
C19 C 0.7398(5) 0.5943(12) 0.5553(6) 0.031(3) Uani 1 1 d . U . . .
C20 C 0.7037(4) 0.4694(11) 0.5359(5) 0.022(3) Uani 1 1 d . U . . .
C21 C 0.6918(5) 0.5575(11) 0.5917(6) 0.026(3) Uani 1 1 d . U . . .
C22 C 0.7728(6) 0.6532(11) 0.5508(6) 0.032(4) Uani 1 1 d . U . . .
C23 C 0.7948(7) 0.6921(19) 0.5898(8) 0.058(6) Uani 1 1 d . U . . .
H23A H 0.7888 0.6813 0.6183 0.070 Uiso 1 1 calc R U . . .
C24 C 0.8260(6) 0.7476(17) 0.5847(7) 0.050(5) Uani 1 1 d . U . . .
H24A H 0.8397 0.7782 0.6103 0.060 Uiso 1 1 calc R U . . .
C25 C 0.8169(5) 0.7162(13) 0.5104(6) 0.035(4) Uani 1 1 d . U . . .
H25A H 0.8240 0.7245 0.4822 0.042 Uiso 1 1 calc R U . . .
C26 C 0.7862(6) 0.6603(13) 0.5128(6) 0.036(4) Uani 1 1 d . U . . .
H26A H 0.7744 0.6266 0.4873 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6965(5) 0.3857(11) 0.5095(5) 0.026(3) Uani 1 1 d . U . . .
C28 C 0.7155(5) 0.3662(11) 0.4774(5) 0.028(3) Uani 1 1 d . U . . .
H28A H 0.7346 0.4063 0.4711 0.033 Uiso 1 1 calc R U . . .
C29 C 0.7078(5) 0.2861(11) 0.4522(6) 0.028(3) Uani 1 1 d . U . . .
H29A H 0.7225 0.2707 0.4303 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6619(6) 0.2493(12) 0.4932(6) 0.033(4) Uani 1 1 d . U . . .
H30A H 0.6433 0.2077 0.4996 0.040 Uiso 1 1 calc R U . . .
C31 C 0.6694(5) 0.3248(13) 0.5189(6) 0.037(4) Uani 1 1 d . U . . .
H31A H 0.6562 0.3351 0.5428 0.044 Uiso 1 1 calc R U . . .
C32 C 0.6681(5) 0.5752(10) 0.6237(6) 0.025(3) Uani 1 1 d . U . . .
C33 C 0.6321(5) 0.5371(13) 0.6210(6) 0.031(4) Uani 1 1 d . U . . .
H33A H 0.6231 0.4957 0.5977 0.038 Uiso 1 1 calc R U . . .
C34 C 0.6087(5) 0.5566(12) 0.6508(5) 0.027(3) Uani 1 1 d . U . . .
H34A H 0.5840 0.5282 0.6473 0.033 Uiso 1 1 calc R U . . .
C35 C 0.6546(6) 0.6514(13) 0.6891(7) 0.038(4) Uani 1 1 d . U . . .
H35A H 0.6630 0.6892 0.7141 0.046 Uiso 1 1 calc R U . . .
C36 C 0.6795(6) 0.6385(13) 0.6596(7) 0.037(4) Uani 1 1 d . U . . .
H36A H 0.7034 0.6703 0.6628 0.044 Uiso 1 1 calc R U . . .
C37 C 0.1793(6) 0.4663(14) 0.0977(7) 0.039(4) Uani 1 1 d . U . . .
C38 C 0.1942(6) 0.5417(12) 0.0431(6) 0.033(3) Uani 1 1 d . U . . .
C39 C 0.2283(5) 0.4189(11) 0.0658(6) 0.031(3) Uani 1 1 d . U . . .
C40 C 0.1533(6) 0.4462(16) 0.1300(8) 0.048(5) Uani 1 1 d . U . . .
C41 C 0.1250(8) 0.5073(16) 0.1361(12) 0.076(9) Uani 1 1 d . U . . .
H41A H 0.1225 0.5623 0.1204 0.092 Uiso 1 1 calc R U . . .
C42 C 0.1014(10) 0.488(2) 0.1642(14) 0.104(13) Uani 1 1 d . U . . .
H42A H 0.0829 0.5320 0.1685 0.124 Uiso 1 1 calc R U . . .
C43 C 0.1288(7) 0.3582(16) 0.1796(7) 0.049(5) Uani 1 1 d . U . . .
H43A H 0.1304 0.3030 0.1951 0.059 Uiso 1 1 calc R U . . .
C44 C 0.1554(6) 0.3690(14) 0.1528(7) 0.041(4) Uani 1 1 d . U . . .
H44A H 0.1743 0.3248 0.1504 0.049 Uiso 1 1 calc R U . . .
C45 C 0.2616(5) 0.3573(11) 0.0641(6) 0.027(3) Uani 1 1 d . U . . .
C46 C 0.2736(7) 0.3010(15) 0.0996(7) 0.047(5) Uani 1 1 d . U . . .
H46A H 0.2610 0.2999 0.1244 0.057 Uiso 1 1 calc R U . . .
C47 C 0.3052(7) 0.2455(15) 0.0974(7) 0.049(5) Uani 1 1 d . U . . .
H47A H 0.3142 0.2061 0.1216 0.059 Uiso 1 1 calc R U . . .
C48 C 0.3103(5) 0.2974(14) 0.0288(7) 0.041(5) Uani 1 1 d . U . . .
H48A H 0.3228 0.2957 0.0039 0.049 Uiso 1 1 calc R U . . .
C49 C 0.2780(6) 0.3560(16) 0.0285(7) 0.048(5) Uani 1 1 d . U . . .
H49A H 0.2685 0.3929 0.0034 0.058 Uiso 1 1 calc R U . . .
C50 C 0.1895(6) 0.6230(12) 0.0115(6) 0.034(3) Uani 1 1 d . U . . .
C51 C 0.2164(6) 0.6476(13) -0.0113(7) 0.039(4) Uani 1 1 d . U . . .
H51A H 0.2407 0.6173 -0.0063 0.047 Uiso 1 1 calc R U . . .
C52 C 0.2099(6) 0.7154(13) -0.0416(6) 0.035(3) Uani 1 1 d . U . . .
H52A H 0.2284 0.7275 -0.0597 0.042 Uiso 1 1 calc R U . . .
C53 C 0.1493(6) 0.7388(14) -0.0221(6) 0.042(4) Uani 1 1 d . U . . .
H53A H 0.1250 0.7691 -0.0263 0.050 Uiso 1 1 calc R U . . .
C54 C 0.1557(6) 0.6719(15) 0.0064(8) 0.049(5) Uani 1 1 d . U . . .
H54A H 0.1367 0.6573 0.0235 0.059 Uiso 1 1 calc R U . . .
C55 C 0.0603(8) 0.6591(14) -0.2528(7) 0.055(6) Uani 1 1 d . U . . .
C56 C 0.0454(6) 0.5273(13) -0.2876(8) 0.043(5) Uani 1 1 d . U . . .
C57 C 0.0156(6) 0.6488(13) -0.3161(7) 0.041(4) Uani 1 1 d . U . . .
C58 C 0.0834(6) 0.7097(14) -0.2152(7) 0.037(4) Uani 1 1 d . U . . .
C59 C 0.0779(11) 0.7975(17) -0.2090(12) 0.113(15) Uani 1 1 d . U . . .
H59A H 0.0603 0.8304 -0.2307 0.135 Uiso 1 1 calc R U . . .
C60 C 0.0981(8) 0.8402(18) -0.1704(8) 0.065(6) Uani 1 1 d . U . . .
H60A H 0.0927 0.9010 -0.1656 0.078 Uiso 1 1 calc R U . . .
C61 C 0.1261(11) 0.7107(18) -0.1439(11) 0.100(13) Uani 1 1 d . U . . .
H61A H 0.1428 0.6776 -0.1214 0.120 Uiso 1 1 calc R U . . .
C62 C 0.1049(10) 0.6674(16) -0.1785(9) 0.092(12) Uani 1 1 d . U . . .
H62A H 0.1047 0.6042 -0.1778 0.110 Uiso 1 1 calc R U . . .
C63 C 0.0498(6) 0.4316(14) -0.2873(7) 0.042(4) Uani 1 1 d . U . . .
C64 C 0.0764(9) 0.3915(17) -0.2527(8) 0.070(8) Uani 1 1 d . U . . .
H64A H 0.0928 0.4261 -0.2306 0.084 Uiso 1 1 calc R U . . .
C65 C 0.0777(9) 0.2985(17) -0.2519(9) 0.066(7) Uani 1 1 d . U . . .
H65A H 0.0948 0.2708 -0.2278 0.079 Uiso 1 1 calc R U . . .
C66 C 0.0319(9) 0.2820(19) -0.3140(12) 0.088(10) Uani 1 1 d . U . . .
H66A H 0.0161 0.2445 -0.3353 0.106 Uiso 1 1 calc R U . . .
C67 C 0.0276(8) 0.3744(17) -0.3181(9) 0.062(5) Uani 1 1 d . U . . .
H67A H 0.0093 0.3985 -0.3422 0.075 Uiso 1 1 calc R U . . .
C68 C -0.0137(7) 0.6965(13) -0.3490(8) 0.051(6) Uani 1 1 d . U . . .
C69 C -0.0328(7) 0.6539(14) -0.3878(9) 0.062(7) Uani 1 1 d . U . . .
H69A H -0.0258 0.5950 -0.3945 0.074 Uiso 1 1 calc R U . . .
C70 C -0.0609(7) 0.6973(16) -0.4155(8) 0.057(5) Uani 1 1 d . U . . .
H70A H -0.0739 0.6671 -0.4415 0.069 Uiso 1 1 calc R U . . .
C71 C -0.0529(6) 0.8271(14) -0.3757(7) 0.043(4) Uani 1 1 d . U . . .
H71A H -0.0585 0.8885 -0.3725 0.052 Uiso 1 1 calc R U . . .
C72 C -0.0231(7) 0.7836(15) -0.3440(9) 0.065(8) Uani 1 1 d . U . . .
H72A H -0.0096 0.8162 -0.3191 0.077 Uiso 1 1 calc R U . . .
N25 N 0.6084(7) 0.2426(18) 0.6309(8) 0.088(6) Uani 1 1 d D U . . .
O1 O 0.6194(9) 0.2342(19) 0.5957(8) 0.125(8) Uani 1 1 d D U . . .
O2 O 0.5802(7) 0.2043(16) 0.6403(8) 0.105(7) Uani 1 1 d D U . . .
C73 C 0.6320(7) 0.3005(17) 0.6662(8) 0.067(5) Uani 1 1 d D U . . .
C74 C 0.6689(6) 0.3230(16) 0.6596(8) 0.064(5) Uani 1 1 d D U . . .
H74A H 0.6787 0.3023 0.6346 0.077 Uiso 1 1 calc R U . . .
C75 C 0.6917(7) 0.3804(18) 0.6935(8) 0.070(6) Uani 1 1 d D U . . .
H75A H 0.7177 0.3970 0.6927 0.084 Uiso 1 1 calc R U . . .
C76 C 0.6729(7) 0.4100(18) 0.7279(8) 0.068(5) Uani 1 1 d D U . . .
H76A H 0.6867 0.4469 0.7509 0.082 Uiso 1 1 calc R U . . .
C77 C 0.6358(7) 0.3872(18) 0.7288(9) 0.069(6) Uani 1 1 d D U . . .
H77A H 0.6244 0.4096 0.7523 0.083 Uiso 1 1 calc R U . . .
C78 C 0.6134(7) 0.3326(16) 0.6970(7) 0.059(5) Uani 1 1 d D U . . .
H78A H 0.5869 0.3191 0.6971 0.070 Uiso 1 1 calc R U . . .
N26 N 0.5343(7) 0.3735(18) 0.5627(7) 0.082(6) Uani 1 1 d D U . . .
O3 O 0.5071(7) 0.345(2) 0.5778(9) 0.119(8) Uani 1 1 d D U . . .
O4 O 0.5640(7) 0.400(2) 0.5872(8) 0.126(8) Uani 1 1 d D U . . .
C79 C 0.5281(7) 0.3922(19) 0.5138(7) 0.073(5) Uani 1 1 d D U . . .
C80 C 0.4921(7) 0.371(2) 0.4881(8) 0.077(6) Uani 1 1 d D U . . .
H80A H 0.4714 0.3502 0.5013 0.092 Uiso 1 1 calc R U . . .
C81 C 0.4874(8) 0.382(2) 0.4397(9) 0.088(6) Uani 1 1 d D U . . .
H81A H 0.4639 0.3673 0.4196 0.106 Uiso 1 1 calc R U . . .
C82 C 0.5202(9) 0.415(3) 0.4252(10) 0.102(7) Uani 1 1 d D U . . .
H82A H 0.5186 0.4271 0.3943 0.122 Uiso 1 1 calc R U . . .
C83 C 0.5542(9) 0.432(3) 0.4542(10) 0.100(7) Uani 1 1 d D U . . .
H83A H 0.5752 0.4556 0.4424 0.120 Uiso 1 1 calc R U . . .
C84 C 0.5604(8) 0.416(2) 0.4996(9) 0.089(6) Uani 1 1 d D U . . .
H84A H 0.5852 0.4220 0.5188 0.107 Uiso 1 1 calc R U . . .
N27 N 0.5427(7) 0.1889(17) 0.4365(7) 0.081(5) Uani 1 1 d D U . . .
O5 O 0.5739(6) 0.2242(16) 0.4508(8) 0.102(7) Uani 1 1 d D U . . .
O6 O 0.5282(7) 0.1813(17) 0.3969(6) 0.098(7) Uani 1 1 d D U . . .
C85 C 0.5199(8) 0.158(2) 0.4701(8) 0.094(6) Uani 1 1 d D U . . .
C86 C 0.5400(8) 0.151(2) 0.5137(9) 0.094(7) Uani 1 1 d D U . . .
H86A H 0.5668 0.1654 0.5225 0.113 Uiso 1 1 calc R U . . .
C87 C 0.5166(10) 0.118(3) 0.5452(10) 0.109(8) Uani 1 1 d D U . . .
H87A H 0.5268 0.1132 0.5764 0.131 Uiso 1 1 calc R U . . .
C88 C 0.4779(10) 0.095(3) 0.5260(11) 0.116(8) Uani 1 1 d D U . . .
H88A H 0.4614 0.0746 0.5450 0.139 Uiso 1 1 calc R U . . .
C89 C 0.4634(10) 0.100(3) 0.4815(11) 0.122(8) Uani 1 1 d D U . . .
H89A H 0.4384 0.0753 0.4704 0.146 Uiso 1 1 calc R U . . .
C90 C 0.4830(8) 0.139(3) 0.4515(10) 0.104(7) Uani 1 1 d D U . . .
H90A H 0.4715 0.1512 0.4212 0.125 Uiso 1 1 calc R U . . .


_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 N10 2.051(19) . ?
Zn1 N24 2.078(16) 1_656 ?
Zn1 I2 2.526(5) . ?
Zn1 I1 2.569(4) . ?
Zn1B N10 1.93(2) . ?
Zn1B N24 2.17(2) 1_656 ?
Zn1B I2B 2.530(14) . ?
Zn1B I1B 2.586(14) . ?
Zn2 N4 2.059(14) . ?
Zn2 N11 2.097(14) . ?
Zn2 I4 2.535(3) . ?
Zn2 I3 2.550(3) . ?
Zn2B I3B 2.28(7) . ?
Zn2B N4 2.49(5) . ?
Zn2B I4B 2.73(6) . ?
Zn3 N12 2.048(14) 4_575 ?
Zn3 N6 2.070(14) . ?
Zn3 I5 2.545(3) . ?
Zn3 I6 2.547(3) . ?
Zn4 N5 2.057(13) . ?
Zn4 N17 2.075(14) . ?
Zn4 I8 2.517(3) . ?
Zn4 I7 2.551(3) . ?
I8 I15 3.116(14) 1_554 ?
Zn5 N22 2.054(18) . ?
Zn5 N18 2.074(17) . ?
Zn5 I9 2.523(4) . ?
Zn5 I10 2.547(4) . ?
Zn5B N18 1.83(5) . ?
Zn5B N22 2.01(6) . ?
Zn5B I9B 2.523(10) . ?
Zn5B I10B 2.549(10) . ?
Zn6 N23 2.04(2) 4_566 ?
Zn6 N16 2.09(2) . ?
Zn6 I11 2.510(8) . ?
Zn6 I12 2.552(9) . ?
Zn6B N16 2.00(3) . ?
Zn6B N23 2.15(3) 4_566 ?
Zn6B I11B 2.500(16) . ?
Zn6B I12B 2.533(17) . ?
Zn6C N16 1.65(3) . ?
Zn6C N23 2.19(3) 4_566 ?
Zn6C I11C 2.520(17) . ?
Zn6C I12C 2.533(17) . ?
I13 I14 2.64(2) . ?
I15 I16 2.59(2) . ?
I15 I8 3.116(14) 1_556 ?
I17 I18 2.689(16) . ?
I19 I20 2.747(4) . ?
I19B I20B 2.74(3) . ?
I24 I25 2.61(3) . ?
I26 I27 2.54(2) . ?
I23 I23 2.67(5) 3_766 ?
N1 C2 1.33(2) . ?
N1 C1 1.339(19) . ?
N2 C2 1.31(2) . ?
N2 C3 1.35(2) . ?
N3 C1 1.33(2) . ?
N3 C3 1.34(2) . ?
N4 C6 1.31(2) . ?
N4 C7 1.33(2) . ?
N5 C12 1.31(2) . ?
N5 C11 1.35(2) . ?
N6 C17 1.30(2) . ?
N6 C16 1.32(2) . ?
N7 C19 1.34(2) . ?
N7 C20 1.35(2) . ?
N8 C20 1.33(2) . ?
N8 C21 1.36(2) . ?
N9 C19 1.33(2) . ?
N9 C21 1.33(2) . ?
N10 C24 1.33(3) . ?
N10 C25 1.35(2) . ?
N11 C30 1.29(2) . ?
N11 C29 1.34(2) . ?
N12 C34 1.33(2) . ?
N12 C35 1.35(2) . ?
N12 Zn3 2.048(14) 4_576 ?
N13 C38 1.27(3) . ?
N13 C37 1.30(3) . ?
N14 C39 1.35(2) . ?
N14 C38 1.35(2) . ?
N15 C39 1.32(3) . ?
N15 C37 1.34(2) . ?
N16 C43 1.27(3) . ?
N16 C42 1.36(4) . ?
N17 C47 1.30(3) . ?
N17 C48 1.32(2) . ?
N18 C52 1.38(2) . ?
N18 C53 1.38(3) . ?
N19 C55 1.31(3) . ?
N19 C56 1.36(3) . ?
N20 C57 1.29(3) . ?
N20 C56 1.29(3) . ?
N21 C55 1.34(3) . ?
N21 C57 1.36(3) . ?
N22 C61 1.32(3) . ?
N22 C60 1.33(3) . ?
N23 C66 1.28(4) . ?
N23 C65 1.32(3) . ?
N23 Zn6 2.04(2) 4_565 ?
N23 Zn6B 2.15(3) 4_565 ?
N23 Zn6C 2.19(3) 4_565 ?
N24 C71 1.30(3) . ?
N24 C70 1.35(3) . ?
N24 Zn1 2.078(16) 1_454 ?
N24 Zn1B 2.17(2) 1_454 ?
C1 C4 1.52(2) . ?
C2 C9 1.51(2) . ?
C3 C14 1.51(2) . ?
C4 C5 1.33(2) . ?
C4 C8 1.36(2) . ?
C5 C6 1.44(2) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.34(2) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.35(3) . ?
C9 C13 1.35(2) . ?
C10 C11 1.38(2) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.38(2) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C18 1.32(2) . ?
C14 C15 1.38(2) . ?
C15 C16 1.37(2) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.40(2) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C22 1.48(3) . ?
C20 C27 1.49(2) . ?
C21 C32 1.43(2) . ?
C22 C26 1.34(3) . ?
C22 C23 1.41(3) . ?
C23 C24 1.41(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.38(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.32(2) . ?
C27 C31 1.39(3) . ?
C28 C29 1.42(2) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.37(3) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.37(2) . ?
C32 C36 1.45(2) . ?
C33 C34 1.38(2) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.39(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C40 1.50(3) . ?
C38 C50 1.54(3) . ?
C39 C45 1.50(2) . ?
C40 C44 1.35(3) . ?
C40 C41 1.39(3) . ?
C41 C42 1.34(4) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.37(3) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C49 1.33(3) . ?
C45 C46 1.37(3) . ?
C46 C47 1.40(3) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C49 1.43(3) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 C51 1.33(3) . ?
C50 C54 1.38(3) . ?
C51 C52 1.36(3) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.32(3) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C58 1.48(3) . ?
C56 C63 1.44(3) . ?
C57 C68 1.47(3) . ?
C58 C59 1.35(3) . ?
C58 C62 1.38(3) . ?
C59 C60 1.40(3) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.33(3) . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 C67 1.39(3) . ?
C63 C64 1.40(3) . ?
C64 C65 1.40(3) . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C66 C67 1.40(4) . ?
C66 H66A 0.9500 . ?
C67 H67A 0.9500 . ?
C68 C72 1.36(3) . ?
C68 C69 1.40(3) . ?
C69 C70 1.33(3) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
C71 C72 1.43(3) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
N25 O1 1.22(2) . ?
N25 O2 1.23(2) . ?
N25 C73 1.50(3) . ?
C73 C78 1.34(3) . ?
C73 C74 1.39(3) . ?
C74 C75 1.46(3) . ?
C74 H74A 0.9500 . ?
C75 C76 1.42(3) . ?
C75 H75A 0.9500 . ?
C76 C77 1.35(3) . ?
C76 H76A 0.9500 . ?
C77 C78 1.39(3) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
N26 O3 1.22(2) . ?
N26 O4 1.22(2) . ?
N26 C79 1.49(2) . ?
C79 C84 1.34(3) . ?
C79 C80 1.38(3) . ?
C80 C81 1.47(3) . ?
C80 H80A 0.9500 . ?
C81 C82 1.41(3) . ?
C81 H81A 0.9500 . ?
C82 C83 1.36(3) . ?
C82 H82A 0.9500 . ?
C83 C84 1.38(3) . ?
C83 H83A 0.9500 . ?
C84 H84A 0.9500 . ?
N27 O5 1.22(2) . ?
N27 O6 1.22(2) . ?
N27 C85 1.50(3) . ?
C85 C90 1.34(3) . ?
C85 C86 1.38(3) . ?
C86 C87 1.47(3) . ?
C86 H86A 0.9500 . ?
C87 C88 1.41(3) . ?
C87 H87A 0.9500 . ?
C88 C89 1.36(3) . ?
C88 H88A 0.9500 . ?
C89 C90 1.38(3) . ?
C89 H89A 0.9500 . ?
C90 H90A 0.9500 . ?

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
N10 Zn1 N24 102.1(8) . 1_656 ?
N10 Zn1 I2 108.9(5) . . ?
N24 Zn1 I2 111.5(7) 1_656 . ?
N10 Zn1 I1 103.9(6) . . ?
N24 Zn1 I1 104.6(6) 1_656 . ?
I2 Zn1 I1 123.61(18) . . ?
N10 Zn1B N24 102.8(10) . 1_656 ?
N10 Zn1B I2B 109.2(9) . . ?
N24 Zn1B I2B 95.1(10) 1_656 . ?
N10 Zn1B I1B 112.8(9) . . ?
N24 Zn1B I1B 114.1(10) 1_656 . ?
I2B Zn1B I1B 120.3(7) . . ?
N4 Zn2 N11 99.1(6) . . ?
N4 Zn2 I4 110.1(4) . . ?
N11 Zn2 I4 108.1(4) . . ?
N4 Zn2 I3 101.4(4) . . ?
N11 Zn2 I3 107.4(4) . . ?
I4 Zn2 I3 127.18(10) . . ?
I3B Zn2B N4 124(2) . . ?
I3B Zn2B I4B 126(2) . . ?
N4 Zn2B I4B 92(2) . . ?
N12 Zn3 N6 103.7(6) 4_575 . ?
N12 Zn3 I5 106.2(4) 4_575 . ?
N6 Zn3 I5 108.4(4) . . ?
N12 Zn3 I6 106.2(4) 4_575 . ?
N6 Zn3 I6 110.6(4) . . ?
I5 Zn3 I6 120.32(9) . . ?
N5 Zn4 N17 105.2(6) . . ?
N5 Zn4 I8 106.7(4) . . ?
N17 Zn4 I8 106.9(4) . . ?
N5 Zn4 I7 108.0(4) . . ?
N17 Zn4 I7 105.3(4) . . ?
I8 Zn4 I7 123.44(10) . . ?
Zn4 I8 I15 129.18(19) . 1_554 ?
N22 Zn5 N18 98.1(7) . . ?
N22 Zn5 I9 105.3(6) . . ?
N18 Zn5 I9 109.1(5) . . ?
N22 Zn5 I10 112.4(6) . . ?
N18 Zn5 I10 107.3(5) . . ?
I9 Zn5 I10 122.06(16) . . ?
N18 Zn5B N22 108.3(18) . . ?
N18 Zn5B I9B 108(2) . . ?
N22 Zn5B I9B 102(2) . . ?
N18 Zn5B I10B 112(2) . . ?
N22 Zn5B I10B 105(2) . . ?
I9B Zn5B I10B 121.1(10) . . ?
N23 Zn6 N16 96.7(8) 4_566 . ?
N23 Zn6 I11 108.5(7) 4_566 . ?
N16 Zn6 I11 111.4(8) . . ?
N23 Zn6 I12 109.1(8) 4_566 . ?
N16 Zn6 I12 103.5(8) . . ?
I11 Zn6 I12 124.1(3) . . ?
N16 Zn6B N23 96.1(12) . 4_566 ?
N16 Zn6B I11B 95.0(11) . . ?
N23 Zn6B I11B 106.6(11) 4_566 . ?
N16 Zn6B I12B 119.8(14) . . ?
N23 Zn6B I12B 113.8(13) 4_566 . ?
I11B Zn6B I12B 121.3(10) . . ?
N16 Zn6C N23 106.2(12) . 4_566 ?
N16 Zn6C I11C 113.0(13) . . ?
N23 Zn6C I11C 114.9(10) 4_566 . ?
N16 Zn6C I12C 99.7(12) . . ?
N23 Zn6C I12C 103.0(10) 4_566 . ?
I11C Zn6C I12C 118.2(10) . . ?
I16 I15 I8 172.6(7) . 1_556 ?
C2 N1 C1 113.1(13) . . ?
C2 N2 C3 116.1(14) . . ?
C1 N3 C3 114.3(13) . . ?
C6 N4 C7 117.9(15) . . ?
C6 N4 Zn2 118.8(12) . . ?
C7 N4 Zn2 122.5(12) . . ?
C6 N4 Zn2B 121.2(16) . . ?
C7 N4 Zn2B 112.7(15) . . ?
C12 N5 C11 118.3(15) . . ?
C12 N5 Zn4 120.1(11) . . ?
C11 N5 Zn4 121.6(12) . . ?
C17 N6 C16 117.1(15) . . ?
C17 N6 Zn3 118.3(12) . . ?
C16 N6 Zn3 124.6(12) . . ?
C19 N7 C20 115.7(15) . . ?
C20 N8 C21 114.7(14) . . ?
C19 N9 C21 116.6(15) . . ?
C24 N10 C25 116.6(18) . . ?
C24 N10 Zn1B 107.0(15) . . ?
C25 N10 Zn1B 135.7(16) . . ?
C24 N10 Zn1 119.9(14) . . ?
C25 N10 Zn1 123.5(15) . . ?
C30 N11 C29 121.0(15) . . ?
C30 N11 Zn2 120.0(12) . . ?
C29 N11 Zn2 118.9(11) . . ?
C34 N12 C35 117.4(15) . . ?
C34 N12 Zn3 121.9(12) . 4_576 ?
C35 N12 Zn3 120.2(12) . 4_576 ?
C38 N13 C37 114.7(17) . . ?
C39 N14 C38 111.4(17) . . ?
C39 N15 C37 115.6(17) . . ?
C43 N16 C42 112(2) . . ?
C43 N16 Zn6C 119(2) . . ?
C42 N16 Zn6C 127.2(19) . . ?
C43 N16 Zn6B 135.4(18) . . ?
C42 N16 Zn6B 110.4(19) . . ?
C43 N16 Zn6 126.5(18) . . ?
C42 N16 Zn6 121.1(17) . . ?
C47 N17 C48 120.3(16) . . ?
C47 N17 Zn4 119.4(12) . . ?
C48 N17 Zn4 120.2(13) . . ?
C52 N18 C53 116.2(17) . . ?
C52 N18 Zn5B 128.1(17) . . ?
C53 N18 Zn5B 114.7(17) . . ?
C52 N18 Zn5 122.4(14) . . ?
C53 N18 Zn5 120.7(13) . . ?
C55 N19 C56 115.5(18) . . ?
C57 N20 C56 116.4(19) . . ?
C55 N21 C57 112.1(18) . . ?
C61 N22 C60 116(2) . . ?
C61 N22 Zn5B 117.2(19) . . ?
C60 N22 Zn5B 126.4(19) . . ?
C61 N22 Zn5 122.0(16) . . ?
C60 N22 Zn5 121.6(16) . . ?
C66 N23 C65 119(2) . . ?
C66 N23 Zn6 126(2) . 4_565 ?
C65 N23 Zn6 114.4(18) . 4_565 ?
C66 N23 Zn6B 110(2) . 4_565 ?
C65 N23 Zn6B 130.9(19) . 4_565 ?
C66 N23 Zn6C 133(2) . 4_565 ?
C65 N23 Zn6C 106.7(18) . 4_565 ?
C71 N24 C70 119.6(18) . . ?
C71 N24 Zn1 121.1(15) . 1_454 ?
C70 N24 Zn1 118.8(15) . 1_454 ?
C71 N24 Zn1B 112.2(16) . 1_454 ?
C70 N24 Zn1B 128.0(15) . 1_454 ?
N3 C1 N1 126.9(14) . . ?
N3 C1 C4 116.3(13) . . ?
N1 C1 C4 116.8(13) . . ?
N2 C2 N1 125.8(15) . . ?
N2 C2 C9 117.9(15) . . ?
N1 C2 C9 116.2(14) . . ?
N3 C3 N2 123.7(15) . . ?
N3 C3 C14 113.5(14) . . ?
N2 C3 C14 122.7(15) . . ?
C5 C4 C8 117.8(16) . . ?
C5 C4 C1 118.3(15) . . ?
C8 C4 C1 123.8(14) . . ?
C4 C5 C6 120.9(18) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
N4 C6 C5 119.2(16) . . ?
N4 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
N4 C7 C8 124.6(16) . . ?
N4 C7 H7A 117.7 . . ?
C8 C7 H7A 117.7 . . ?
C7 C8 C4 119.2(16) . . ?
C7 C8 H8A 120.4 . . ?
C4 C8 H8A 120.4 . . ?
C10 C9 C13 119.9(15) . . ?
C10 C9 C2 118.6(15) . . ?
C13 C9 C2 121.5(16) . . ?
C9 C10 C11 118.2(16) . . ?
C9 C10 H10A 120.9 . . ?
C11 C10 H10A 120.9 . . ?
N5 C11 C10 122.2(17) . . ?
N5 C11 H11A 118.9 . . ?
C10 C11 H11A 118.9 . . ?
N5 C12 C13 121.5(16) . . ?
N5 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C9 C13 C12 119.8(16) . . ?
C9 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C18 C14 C15 119.7(16) . . ?
C18 C14 C3 119.9(16) . . ?
C15 C14 C3 120.3(15) . . ?
C16 C15 C14 117.7(17) . . ?
C16 C15 H15A 121.2 . . ?
C14 C15 H15A 121.2 . . ?
N6 C16 C15 123.4(17) . . ?
N6 C16 H16A 118.3 . . ?
C15 C16 H16A 118.3 . . ?
N6 C17 C18 123.3(18) . . ?
N6 C17 H17A 118.4 . . ?
C18 C17 H17A 118.4 . . ?
C14 C18 C17 118.7(17) . . ?
C14 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
N9 C19 N7 123.8(17) . . ?
N9 C19 C22 117.6(15) . . ?
N7 C19 C22 118.6(16) . . ?
N8 C20 N7 124.9(15) . . ?
N8 C20 C27 117.1(15) . . ?
N7 C20 C27 117.9(15) . . ?
N9 C21 N8 124.1(16) . . ?
N9 C21 C32 120.4(15) . . ?
N8 C21 C32 115.5(15) . . ?
C26 C22 C23 118.2(19) . . ?
C26 C22 C19 122.8(17) . . ?
C23 C22 C19 118.2(18) . . ?
C24 C23 C22 117(2) . . ?
C24 C23 H23A 121.4 . . ?
C22 C23 H23A 121.4 . . ?
N10 C24 C23 124(2) . . ?
N10 C24 H24A 118.2 . . ?
C23 C24 H24A 118.2 . . ?
N10 C25 C26 123.1(19) . . ?
N10 C25 H25A 118.5 . . ?
C26 C25 H25A 118.5 . . ?
C22 C26 C25 120.4(19) . . ?
C22 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C28 C27 C31 118.3(16) . . ?
C28 C27 C20 122.3(16) . . ?
C31 C27 C20 119.4(16) . . ?
C27 C28 C29 121.3(18) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
N11 C29 C28 117.9(16) . . ?
N11 C29 H29A 121.1 . . ?
C28 C29 H29A 121.1 . . ?
N11 C30 C31 122.2(18) . . ?
N11 C30 H30A 118.9 . . ?
C31 C30 H30A 118.9 . . ?
C30 C31 C27 118.9(19) . . ?
C30 C31 H31A 120.5 . . ?
C27 C31 H31A 120.5 . . ?
C33 C32 C21 122.2(15) . . ?
C33 C32 C36 115.8(16) . . ?
C21 C32 C36 121.9(16) . . ?
C32 C33 C34 122.2(16) . . ?
C32 C33 H33A 118.9 . . ?
C34 C33 H33A 118.9 . . ?
N12 C34 C33 122.7(17) . . ?
N12 C34 H34A 118.6 . . ?
C33 C34 H34A 118.6 . . ?
N12 C35 C36 123.8(17) . . ?
N12 C35 H35A 118.1 . . ?
C36 C35 H35A 118.1 . . ?
C35 C36 C32 117.9(17) . . ?
C35 C36 H36A 121.1 . . ?
C32 C36 H36A 121.1 . . ?
N13 C37 N15 124.7(19) . . ?
N13 C37 C40 120.3(18) . . ?
N15 C37 C40 114.8(18) . . ?
N13 C38 N14 128.9(18) . . ?
N13 C38 C50 118.8(16) . . ?
N14 C38 C50 112.2(17) . . ?
N15 C39 N14 124.6(16) . . ?
N15 C39 C45 119.1(16) . . ?
N14 C39 C45 116.3(17) . . ?
C44 C40 C41 118(2) . . ?
C44 C40 C37 122(2) . . ?
C41 C40 C37 120(2) . . ?
C42 C41 C40 120(3) . . ?
C42 C41 H41A 120.2 . . ?
C40 C41 H41A 120.2 . . ?
C41 C42 N16 124(3) . . ?
C41 C42 H42A 118.0 . . ?
N16 C42 H42A 118.0 . . ?
N16 C43 C44 130(2) . . ?
N16 C43 H43A 114.9 . . ?
C44 C43 H43A 114.9 . . ?
C40 C44 C43 116(2) . . ?
C40 C44 H44A 122.0 . . ?
C43 C44 H44A 122.0 . . ?
C49 C45 C46 121.7(18) . . ?
C49 C45 C39 120.3(17) . . ?
C46 C45 C39 117.9(17) . . ?
C45 C46 C47 117(2) . . ?
C45 C46 H46A 121.6 . . ?
C47 C46 H46A 121.6 . . ?
N17 C47 C46 122.9(18) . . ?
N17 C47 H47A 118.6 . . ?
C46 C47 H47A 118.6 . . ?
N17 C48 C49 120.0(18) . . ?
N17 C48 H48A 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C45 C49 C48 118.2(18) . . ?
C45 C49 H49A 120.9 . . ?
C48 C49 H49A 120.9 . . ?
C51 C50 C54 118.4(19) . . ?
C51 C50 C38 123.2(17) . . ?
C54 C50 C38 118.4(18) . . ?
C50 C51 C52 121.5(19) . . ?
C50 C51 H51A 119.2 . . ?
C52 C51 H51A 119.2 . . ?
C51 C52 N18 120.4(19) . . ?
C51 C52 H52A 119.8 . . ?
N18 C52 H52A 119.8 . . ?
C54 C53 N18 122(2) . . ?
C54 C53 H53A 118.9 . . ?
N18 C53 H53A 118.9 . . ?
C53 C54 C50 121(2) . . ?
C53 C54 H54A 119.6 . . ?
C50 C54 H54A 119.6 . . ?
N19 C55 N21 125(2) . . ?
N19 C55 C58 116.1(19) . . ?
N21 C55 C58 119(2) . . ?
N20 C56 N19 123.4(19) . . ?
N20 C56 C63 119.1(19) . . ?
N19 C56 C63 117.5(18) . . ?
N20 C57 N21 126.6(19) . . ?
N20 C57 C68 120.8(19) . . ?
N21 C57 C68 112.4(18) . . ?
C59 C58 C62 114(2) . . ?
C59 C58 C55 122.7(19) . . ?
C62 C58 C55 121.6(19) . . ?
C58 C59 C60 120(2) . . ?
C58 C59 H59A 120.0 . . ?
C60 C59 H59A 120.0 . . ?
N22 C60 C59 122(2) . . ?
N22 C60 H60A 118.9 . . ?
C59 C60 H60A 118.9 . . ?
N22 C61 C62 122(2) . . ?
N22 C61 H61A 119.0 . . ?
C62 C61 H61A 119.0 . . ?
C61 C62 C58 123(2) . . ?
C61 C62 H62A 118.3 . . ?
C58 C62 H62A 118.3 . . ?
C67 C63 C64 116(2) . . ?
C67 C63 C56 124(2) . . ?
C64 C63 C56 119(2) . . ?
C65 C64 C63 117(3) . . ?
C65 C64 H64A 121.4 . . ?
C63 C64 H64A 121.4 . . ?
N23 C65 C64 125(3) . . ?
N23 C65 H65A 117.7 . . ?
C64 C65 H65A 117.7 . . ?
N23 C66 C67 121(3) . . ?
N23 C66 H66A 119.3 . . ?
C67 C66 H66A 119.3 . . ?
C63 C67 C66 121(3) . . ?
C63 C67 H67A 119.4 . . ?
C66 C67 H67A 119.4 . . ?
C72 C68 C69 116.6(19) . . ?
C72 C68 C57 122.7(19) . . ?
C69 C68 C57 121(2) . . ?
C70 C69 C68 119(2) . . ?
C70 C69 H69A 120.5 . . ?
C68 C69 H69A 120.5 . . ?
C69 C70 N24 124(2) . . ?
C69 C70 H70A 117.9 . . ?
N24 C70 H70A 117.9 . . ?
N24 C71 C72 118.6(19) . . ?
N24 C71 H71A 120.7 . . ?
C72 C71 H71A 120.7 . . ?
C68 C72 C71 121(2) . . ?
C68 C72 H72A 119.3 . . ?
C71 C72 H72A 119.3 . . ?
O1 N25 O2 125(2) . . ?
O1 N25 C73 118(2) . . ?
O2 N25 C73 117(2) . . ?
C78 C73 C74 128(2) . . ?
C78 C73 N25 115.9(19) . . ?
C74 C73 N25 115.6(19) . . ?
C73 C74 C75 116(2) . . ?
C73 C74 H74A 122.2 . . ?
C75 C74 H74A 122.2 . . ?
C76 C75 C74 116(2) . . ?
C76 C75 H75A 121.9 . . ?
C74 C75 H75A 121.9 . . ?
C77 C76 C75 122(2) . . ?
C77 C76 H76A 119.1 . . ?
C75 C76 H76A 119.1 . . ?
C76 C77 C78 123(2) . . ?
C76 C77 H77A 118.4 . . ?
C78 C77 H77A 118.4 . . ?
C73 C78 C77 115(2) . . ?
C73 C78 H78A 122.7 . . ?
C77 C78 H78A 122.7 . . ?
O3 N26 O4 121(2) . . ?
O3 N26 C79 118(2) . . ?
O4 N26 C79 119(2) . . ?
C84 C79 C80 128(2) . . ?
C84 C79 N26 114(2) . . ?
C80 C79 N26 117(2) . . ?
C79 C80 C81 117(2) . . ?
C79 C80 H80A 121.5 . . ?
C81 C80 H80A 121.5 . . ?
C82 C81 C80 115(2) . . ?
C82 C81 H81A 122.4 . . ?
C80 C81 H81A 122.4 . . ?
C83 C82 C81 122(2) . . ?
C83 C82 H82A 119.2 . . ?
C81 C82 H82A 119.2 . . ?
C82 C83 C84 125(3) . . ?
C82 C83 H83A 117.6 . . ?
C84 C83 H83A 117.6 . . ?
C79 C84 C83 113(2) . . ?
C79 C84 H84A 123.3 . . ?
C83 C84 H84A 123.3 . . ?
O5 N27 O6 124(2) . . ?
O5 N27 C85 117(2) . . ?
O6 N27 C85 118(2) . . ?
C90 C85 C86 131(2) . . ?
C90 C85 N27 112(2) . . ?
C86 C85 N27 116(2) . . ?
C85 C86 C87 114(2) . . ?
C85 C86 H86A 122.8 . . ?
C87 C86 H86A 122.8 . . ?
C88 C87 C86 115(2) . . ?
C88 C87 H87A 122.4 . . ?
C86 C87 H87A 122.4 . . ?
C89 C88 C87 123(3) . . ?
C89 C88 H88A 118.5 . . ?
C87 C88 H88A 118.5 . . ?
C88 C89 C90 124(3) . . ?
C88 C89 H89A 118.2 . . ?
C90 C89 H89A 118.2 . . ?
C85 C90 C89 112(2) . . ?
C85 C90 H90A 124.0 . . ?
C89 C90 H90A 124.0 . . ?

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
N23 Zn6C N16 C43 -57(3) 4_566 . . . ?
I11C Zn6C N16 C43 70(2) . . . . ?
I12C Zn6C N16 C43 -164(2) . . . . ?
N23 Zn6C N16 C42 139(3) 4_566 . . . ?
I11C Zn6C N16 C42 -95(3) . . . . ?
I12C Zn6C N16 C42 32(3) . . . . ?
N22 Zn5B N18 C52 92(3) . . . . ?
I9B Zn5B N18 C52 -17(3) . . . . ?
I10B Zn5B N18 C52 -153.1(17) . . . . ?
N22 Zn5B N18 C53 -76.0(19) . . . . ?
I9B Zn5B N18 C53 174.6(18) . . . . ?
I10B Zn5B N18 C53 39(3) . . . . ?
C3 N3 C1 N1 3(3) . . . . ?
C3 N3 C1 C4 -175.1(14) . . . . ?
C2 N1 C1 N3 -3(2) . . . . ?
C2 N1 C1 C4 175.7(14) . . . . ?
C3 N2 C2 N1 -1(3) . . . . ?
C3 N2 C2 C9 177.9(14) . . . . ?
C1 N1 C2 N2 1(3) . . . . ?
C1 N1 C2 C9 -177.2(14) . . . . ?
C1 N3 C3 N2 -2(2) . . . . ?
C1 N3 C3 C14 173.8(15) . . . . ?
C2 N2 C3 N3 1(2) . . . . ?
C2 N2 C3 C14 -174.7(16) . . . . ?
N3 C1 C4 C5 15(2) . . . . ?
N1 C1 C4 C5 -163.8(17) . . . . ?
N3 C1 C4 C8 -162.2(17) . . . . ?
N1 C1 C4 C8 19(2) . . . . ?
C8 C4 C5 C6 4(3) . . . . ?
C1 C4 C5 C6 -173.0(18) . . . . ?
C7 N4 C6 C5 -4(3) . . . . ?
Zn2 N4 C6 C5 166.0(16) . . . . ?
Zn2B N4 C6 C5 142(2) . . . . ?
C4 C5 C6 N4 0(3) . . . . ?
C6 N4 C7 C8 4(3) . . . . ?
Zn2 N4 C7 C8 -166.0(15) . . . . ?
Zn2B N4 C7 C8 -145(2) . . . . ?
N4 C7 C8 C4 1(3) . . . . ?
C5 C4 C8 C7 -5(3) . . . . ?
C1 C4 C8 C7 172.4(16) . . . . ?
N2 C2 C9 C10 173.9(17) . . . . ?
N1 C2 C9 C10 -8(2) . . . . ?
N2 C2 C9 C13 -10(2) . . . . ?
N1 C2 C9 C13 169.0(16) . . . . ?
C13 C9 C10 C11 -2(3) . . . . ?
C2 C9 C10 C11 174.9(18) . . . . ?
C12 N5 C11 C10 -3(3) . . . . ?
Zn4 N5 C11 C10 179.8(16) . . . . ?
C9 C10 C11 N5 3(3) . . . . ?
C11 N5 C12 C13 2(3) . . . . ?
Zn4 N5 C12 C13 179.2(14) . . . . ?
C10 C9 C13 C12 1(3) . . . . ?
C2 C9 C13 C12 -175.7(16) . . . . ?
N5 C12 C13 C9 -1(3) . . . . ?
N3 C3 C14 C18 11(3) . . . . ?
N2 C3 C14 C18 -172.6(19) . . . . ?
N3 C3 C14 C15 -169.2(17) . . . . ?
N2 C3 C14 C15 7(3) . . . . ?
C18 C14 C15 C16 -3(3) . . . . ?
C3 C14 C15 C16 177.1(18) . . . . ?
C17 N6 C16 C15 0(3) . . . . ?
Zn3 N6 C16 C15 178.8(15) . . . . ?
C14 C15 C16 N6 3(3) . . . . ?
C16 N6 C17 C18 -4(3) . . . . ?
Zn3 N6 C17 C18 177.7(19) . . . . ?
C15 C14 C18 C17 0(3) . . . . ?
C3 C14 C18 C17 180(2) . . . . ?
N6 C17 C18 C14 4(4) . . . . ?
C21 N9 C19 N7 0(3) . . . . ?
C21 N9 C19 C22 -178.1(16) . . . . ?
C20 N7 C19 N9 -3(3) . . . . ?
C20 N7 C19 C22 174.7(16) . . . . ?
C21 N8 C20 N7 -1(2) . . . . ?
C21 N8 C20 C27 176.8(14) . . . . ?
C19 N7 C20 N8 4(3) . . . . ?
C19 N7 C20 C27 -173.6(15) . . . . ?
C19 N9 C21 N8 3(3) . . . . ?
C19 N9 C21 C32 -176.3(16) . . . . ?
C20 N8 C21 N9 -3(2) . . . . ?
C20 N8 C21 C32 176.6(15) . . . . ?
N9 C19 C22 C26 -158.0(18) . . . . ?
N7 C19 C22 C26 24(3) . . . . ?
N9 C19 C22 C23 33(3) . . . . ?
N7 C19 C22 C23 -146(2) . . . . ?
C26 C22 C23 C24 10(3) . . . . ?
C19 C22 C23 C24 180(2) . . . . ?
C25 N10 C24 C23 1(4) . . . . ?
Zn1B N10 C24 C23 173(2) . . . . ?
Zn1 N10 C24 C23 -178(2) . . . . ?
C22 C23 C24 N10 -5(4) . . . . ?
C24 N10 C25 C26 -1(3) . . . . ?
Zn1B N10 C25 C26 -170.9(19) . . . . ?
Zn1 N10 C25 C26 177.7(15) . . . . ?
C23 C22 C26 C25 -11(3) . . . . ?
C19 C22 C26 C25 -180.0(18) . . . . ?
N10 C25 C26 C22 6(3) . . . . ?
N8 C20 C27 C28 179.5(16) . . . . ?
N7 C20 C27 C28 -3(2) . . . . ?
N8 C20 C27 C31 -2(2) . . . . ?
N7 C20 C27 C31 176.0(16) . . . . ?
C31 C27 C28 C29 2(3) . . . . ?
C20 C27 C28 C29 -179.3(15) . . . . ?
C30 N11 C29 C28 -7(3) . . . . ?
Zn2 N11 C29 C28 170.5(12) . . . . ?
C27 C28 C29 N11 3(3) . . . . ?
C29 N11 C30 C31 6(3) . . . . ?
Zn2 N11 C30 C31 -172.1(15) . . . . ?
N11 C30 C31 C27 0(3) . . . . ?
C28 C27 C31 C30 -4(3) . . . . ?
C20 C27 C31 C30 177.5(16) . . . . ?
N9 C21 C32 C33 160.6(17) . . . . ?
N8 C21 C32 C33 -19(2) . . . . ?
N9 C21 C32 C36 -16(3) . . . . ?
N8 C21 C32 C36 164.4(16) . . . . ?
C21 C32 C33 C34 -177.7(17) . . . . ?
C36 C32 C33 C34 -1(3) . . . . ?
C35 N12 C34 C33 -1(3) . . . . ?
Zn3 N12 C34 C33 -173.2(14) 4_576 . . . ?
C32 C33 C34 N12 0(3) . . . . ?
C34 N12 C35 C36 4(3) . . . . ?
Zn3 N12 C35 C36 176.1(16) 4_576 . . . ?
N12 C35 C36 C32 -5(3) . . . . ?
C33 C32 C36 C35 3(3) . . . . ?
C21 C32 C36 C35 -179.9(18) . . . . ?
C38 N13 C37 N15 2(3) . . . . ?
C38 N13 C37 C40 -173.6(19) . . . . ?
C39 N15 C37 N13 0(3) . . . . ?
C39 N15 C37 C40 175.9(18) . . . . ?
C37 N13 C38 N14 -2(3) . . . . ?
C37 N13 C38 C50 -178.5(17) . . . . ?
C39 N14 C38 N13 0(3) . . . . ?
C39 N14 C38 C50 176.6(15) . . . . ?
C37 N15 C39 N14 -3(3) . . . . ?
C37 N15 C39 C45 175.5(16) . . . . ?
C38 N14 C39 N15 3(3) . . . . ?
C38 N14 C39 C45 -175.4(15) . . . . ?
N13 C37 C40 C44 171(2) . . . . ?
N15 C37 C40 C44 -5(3) . . . . ?
N13 C37 C40 C41 -7(3) . . . . ?
N15 C37 C40 C41 177(2) . . . . ?
C44 C40 C41 C42 0(5) . . . . ?
C37 C40 C41 C42 179(3) . . . . ?
C40 C41 C42 N16 -2(6) . . . . ?
C43 N16 C42 C41 2(6) . . . . ?
Zn6C N16 C42 C41 167(3) . . . . ?
Zn6B N16 C42 C41 -165(4) . . . . ?
Zn6 N16 C42 C41 -180(3) . . . . ?
C42 N16 C43 C44 0(4) . . . . ?
Zn6C N16 C43 C44 -167(2) . . . . ?
Zn6B N16 C43 C44 162(2) . . . . ?
Zn6 N16 C43 C44 -178.4(19) . . . . ?
C41 C40 C44 C43 1(3) . . . . ?
C37 C40 C44 C43 -177(2) . . . . ?
N16 C43 C44 C40 -1(4) . . . . ?
N15 C39 C45 C49 164.3(19) . . . . ?
N14 C39 C45 C49 -17(3) . . . . ?
N15 C39 C45 C46 -14(3) . . . . ?
N14 C39 C45 C46 164.8(18) . . . . ?
C49 C45 C46 C47 3(3) . . . . ?
C39 C45 C46 C47 -178.9(19) . . . . ?
C48 N17 C47 C46 -2(3) . . . . ?
Zn4 N17 C47 C46 -179.2(18) . . . . ?
C45 C46 C47 N17 0(4) . . . . ?
C47 N17 C48 C49 2(3) . . . . ?
Zn4 N17 C48 C49 178.9(17) . . . . ?
C46 C45 C49 C48 -4(3) . . . . ?
C39 C45 C49 C48 178.7(19) . . . . ?
N17 C48 C49 C45 1(3) . . . . ?
N13 C38 C50 C51 161.9(19) . . . . ?
N14 C38 C50 C51 -15(3) . . . . ?
N13 C38 C50 C54 -19(3) . . . . ?
N14 C38 C50 C54 163.8(19) . . . . ?
C54 C50 C51 C52 -5(3) . . . . ?
C38 C50 C51 C52 174.6(17) . . . . ?
C50 C51 C52 N18 7(3) . . . . ?
C53 N18 C52 C51 -7(3) . . . . ?
Zn5B N18 C52 C51 -175(3) . . . . ?
Zn5 N18 C52 C51 -177.4(14) . . . . ?
C52 N18 C53 C54 5(3) . . . . ?
Zn5B N18 C53 C54 175(3) . . . . ?
Zn5 N18 C53 C54 176.2(18) . . . . ?
N18 C53 C54 C50 -4(4) . . . . ?
C51 C50 C54 C53 3(3) . . . . ?
C38 C50 C54 C53 -176(2) . . . . ?
C56 N19 C55 N21 -3(4) . . . . ?
C56 N19 C55 C58 177(2) . . . . ?
C57 N21 C55 N19 -3(4) . . . . ?
C57 N21 C55 C58 177(2) . . . . ?
C57 N20 C56 N19 -7(4) . . . . ?
C57 N20 C56 C63 174(2) . . . . ?
C55 N19 C56 N20 9(4) . . . . ?
C55 N19 C56 C63 -173(2) . . . . ?
C56 N20 C57 N21 0(4) . . . . ?
C56 N20 C57 C68 -176(2) . . . . ?
C55 N21 C57 N20 5(4) . . . . ?
C55 N21 C57 C68 -179(2) . . . . ?
N19 C55 C58 C59 -179(3) . . . . ?
N21 C55 C58 C59 1(4) . . . . ?
N19 C55 C58 C62 -15(4) . . . . ?
N21 C55 C58 C62 165(3) . . . . ?
C62 C58 C59 C60 9(5) . . . . ?
C55 C58 C59 C60 174(3) . . . . ?
C61 N22 C60 C59 -12(5) . . . . ?
Zn5B N22 C60 C59 173(3) . . . . ?
Zn5 N22 C60 C59 164(3) . . . . ?
C58 C59 C60 N22 4(6) . . . . ?
C60 N22 C61 C62 6(6) . . . . ?
Zn5B N22 C61 C62 -178(3) . . . . ?
Zn5 N22 C61 C62 -169(3) . . . . ?
N22 C61 C62 C58 8(7) . . . . ?
C59 C58 C62 C61 -15(6) . . . . ?
C55 C58 C62 C61 -180(4) . . . . ?
N20 C56 C63 C67 -4(4) . . . . ?
N19 C56 C63 C67 177(2) . . . . ?
N20 C56 C63 C64 -180(2) . . . . ?
N19 C56 C63 C64 1(4) . . . . ?
C67 C63 C64 C65 -1(4) . . . . ?
C56 C63 C64 C65 175(3) . . . . ?
C66 N23 C65 C64 -3(5) . . . . ?
Zn6 N23 C65 C64 -178(3) 4_565 . . . ?
Zn6B N23 C65 C64 180(2) 4_565 . . . ?
Zn6C N23 C65 C64 168(3) 4_565 . . . ?
C63 C64 C65 N23 3(5) . . . . ?
C65 N23 C66 C67 2(5) . . . . ?
Zn6 N23 C66 C67 176(2) 4_565 . . . ?
Zn6B N23 C66 C67 180(3) 4_565 . . . ?
Zn6C N23 C66 C67 -166(2) 4_565 . . . ?
C64 C63 C67 C66 0(4) . . . . ?
C56 C63 C67 C66 -176(3) . . . . ?
N23 C66 C67 C63 -1(5) . . . . ?
N20 C57 C68 C72 173(3) . . . . ?
N21 C57 C68 C72 -3(4) . . . . ?
N20 C57 C68 C69 -9(4) . . . . ?
N21 C57 C68 C69 175(2) . . . . ?
C72 C68 C69 C70 -6(4) . . . . ?
C57 C68 C69 C70 176(3) . . . . ?
C68 C69 C70 N24 1(5) . . . . ?
C71 N24 C70 C69 6(4) . . . . ?
Zn1 N24 C70 C69 178(2) 1_454 . . . ?
Zn1B N24 C70 C69 -169(2) 1_454 . . . ?
C70 N24 C71 C72 -7(4) . . . . ?
Zn1 N24 C71 C72 -179.5(19) 1_454 . . . ?
Zn1B N24 C71 C72 168(2) 1_454 . . . ?
C69 C68 C72 C71 4(4) . . . . ?
C57 C68 C72 C71 -177(2) . . . . ?
N24 C71 C72 C68 2(4) . . . . ?
O1 N25 C73 C78 158(3) . . . . ?
O2 N25 C73 C78 -25(4) . . . . ?
O1 N25 C73 C74 -14(4) . . . . ?
O2 N25 C73 C74 163(3) . . . . ?
C78 C73 C74 C75 8(4) . . . . ?
N25 C73 C74 C75 179(2) . . . . ?
C73 C74 C75 C76 -3(4) . . . . ?
C74 C75 C76 C77 -1(4) . . . . ?
C75 C76 C77 C78 1(5) . . . . ?
C74 C73 C78 C77 -8(4) . . . . ?
N25 C73 C78 C77 -179(2) . . . . ?
C76 C77 C78 C73 3(4) . . . . ?
O3 N26 C79 C84 -175(3) . . . . ?
O4 N26 C79 C84 17(4) . . . . ?
O3 N26 C79 C80 -4(4) . . . . ?
O4 N26 C79 C80 -172(3) . . . . ?
C84 C79 C80 C81 -5(5) . . . . ?
N26 C79 C80 C81 -175(3) . . . . ?
C79 C80 C81 C82 -2(5) . . . . ?
C80 C81 C82 C83 3(6) . . . . ?
C81 C82 C83 C84 1(7) . . . . ?
C80 C79 C84 C83 9(5) . . . . ?
N26 C79 C84 C83 179(3) . . . . ?
C82 C83 C84 C79 -7(6) . . . . ?
O5 N27 C85 C90 166(3) . . . . ?
O6 N27 C85 C90 -11(5) . . . . ?
O5 N27 C85 C86 -16(5) . . . . ?
O6 N27 C85 C86 167(3) . . . . ?
C90 C85 C86 C87 -1(7) . . . . ?
N27 C85 C86 C87 -179(3) . . . . ?
C85 C86 C87 C88 3(5) . . . . ?
C86 C87 C88 C89 1(7) . . . . ?
C87 C88 C89 C90 -9(8) . . . . ?
C86 C85 C90 C89 -5(7) . . . . ?
N27 C85 C90 C89 172(3) . . . . ?
C88 C89 C90 C85 10(7) . . . . ?

_refine_diff_density_max         3.094
_refine_diff_density_min         -2.957
_refine_diff_density_rms         0.261



####################################################################### 
# 
# 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_mm454
_database_code_depnum_ccdc_archive 'CCDC 1475222'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-02-13 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         ' C72 H48 N24 Zn6, 13.34 (I2) [+ solvent]'
_chemical_formula_sum            'C72 H48 I26.68 N24 Zn6 [+ solvent]'
_chemical_formula_weight         5027.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   30.839(4)
_cell_length_b                   14.9128(18)
_cell_length_c                   34.344(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.929(7)
_cell_angle_gamma                90
_cell_volume                     15558(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9257
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      22.51

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_F_000             8969
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    6.241
_shelx_estimated_absorpt_T_min   0.206
_shelx_estimated_absorpt_T_max   0.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3175
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79154
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.492
_diffrn_reflns_theta_max         22.551
_diffrn_reflns_theta_full        22.551
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             19197
_reflns_number_gt                13555
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;




_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)+(0.0179P)²+2867.3613P] 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         19197
_refine_ls_number_parameters     1450
_refine_ls_number_restraints     1513
_refine_ls_R_factor_all          0.2238
_refine_ls_R_factor_gt           0.1883
_refine_ls_wR_factor_ref         0.3948
_refine_ls_wR_factor_gt          0.3765
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.065
_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
Zn1 Zn 1.24031(17) 0.8832(3) 0.58481(15) 0.0465(13) Uani 0.916(6) 1 d D U P A 1
I1 I 1.31496(13) 0.9031(2) 0.63004(11) 0.0724(11) Uani 0.916(6) 1 d D U P A 1
I2 I 1.22117(14) 0.9810(2) 0.52407(10) 0.0634(11) Uani 0.916(6) 1 d D U P A 1
Zn1B Zn 1.2131(16) 0.884(3) 0.5769(12) 0.0465(13) Uani 0.084(6) 1 d D U P A 2
I1B I 1.2881(15) 0.912(3) 0.6204(11) 0.0724(11) Uani 0.084(6) 1 d D U P A 2
I2B I 1.1928(16) 0.970(2) 0.5128(10) 0.0634(11) Uani 0.084(6) 1 d D U P A 2
Zn2 Zn 0.90133(14) 1.3553(3) 0.66051(15) 0.0591(13) Uani 1 1 d . U . . .
I3 I 0.93363(13) 1.4780(2) 0.62302(13) 0.0999(13) Uani 1 1 d . U . . .
I4 I 0.86686(10) 1.3910(2) 0.72088(10) 0.0766(10) Uani 1 1 d . U . . .
Zn3 Zn 0.5392(4) 1.3317(8) 0.3842(5) 0.057(3) Uani 0.61(2) 1 d D U P B 3
I5 I 0.5668(5) 1.4903(4) 0.3738(4) 0.084(4) Uani 0.61(2) 1 d D U P B 3
I6 I 0.4653(3) 1.3121(7) 0.4052(2) 0.078(3) Uani 0.61(2) 1 d D U P B 3
Zn3B Zn 0.5559(8) 1.3507(11) 0.3759(8) 0.065(5) Uani 0.39(2) 1 d D U P B 4
I5B I 0.5940(9) 1.4916(6) 0.3560(6) 0.094(7) Uani 0.39(2) 1 d D U P B 4
I6B I 0.4814(7) 1.361(2) 0.3962(6) 0.135(8) Uani 0.39(2) 1 d D U P B 4
Zn4 Zn 0.7266(4) 0.6047(7) 0.5801(4) 0.066(3) Uani 0.541(9) 1 d . U P C 5
I7 I 0.7007(3) 0.5131(5) 0.5191(3) 0.103(3) Uani 0.541(9) 1 d . U P C 5
I8 I 0.8030(2) 0.5848(5) 0.6222(3) 0.093(3) Uani 0.541(9) 1 d . U P C 5
Zn4B Zn 0.7019(5) 0.5996(8) 0.5557(4) 0.066(3) Uani 0.459(9) 1 d . U P C 6
I7B I 0.6623(4) 0.5364(6) 0.4910(3) 0.105(4) Uani 0.459(9) 1 d . U P C 6
I8B I 0.7795(3) 0.5464(6) 0.5855(4) 0.109(4) Uani 0.459(9) 1 d . U P C 6
Zn5 Zn 0.5655(2) 0.8422(4) 0.88415(18) 0.0521(15) Uani 0.885(9) 1 d D U P D 7
I9 I 0.60644(19) 0.9755(2) 0.85930(12) 0.0718(13) Uani 0.885(9) 1 d D U P D 7
I10 I 0.49421(17) 0.8684(3) 0.90943(12) 0.0810(14) Uani 0.885(9) 1 d D U P D 7
Zn5B Zn 0.5429(16) 0.834(2) 0.8870(16) 0.070(6) Uani 0.115(9) 1 d D U P D 8
I9B I 0.5811(13) 0.975(2) 0.8646(10) 0.0718(13) Uani 0.115(9) 1 d D U P D 8
I10B I 0.4679(13) 0.850(2) 0.9059(10) 0.0810(14) Uani 0.115(9) 1 d D U P D 8
Zn6 Zn 0.40916(18) 0.1167(3) 0.67295(17) 0.0759(16) Uani 1 1 d . U . . .
I11 I 0.45063(15) -0.0024(2) 0.64109(12) 0.1057(14) Uani 1 1 d . U . . .
I12 I 0.37005(13) 0.0842(3) 0.73023(12) 0.1025(13) Uani 1 1 d . U . . .
I13 I 0.6194(4) 0.4031(8) 0.2162(3) 0.142(5) Uani 0.495(10) 1 d D U P E 9
I14 I 0.5985(3) 0.4516(5) 0.2867(2) 0.105(3) Uani 0.495(10) 1 d D U P E 9
I15 I 0.7443(2) 0.4040(5) 0.6421(2) 0.065(3) Uani 0.405(9) 1 d D U P F 10
I16 I 0.7165(6) 0.2878(10) 0.6933(4) 0.172(7) Uani 0.405(9) 1 d D U P F 10
I17 I 0.6856(3) 0.2611(9) 0.6401(4) 0.128(5) Uani 0.388(9) 1 d D U P G 11
I18 I 0.7617(3) 0.3280(6) 0.6816(3) 0.089(4) Uani 0.388(9) 1 d D U P G 11
I19 I 0.1072(2) 0.3256(7) 0.6810(3) 0.124(4) Uani 0.519(9) 1 d D U P H 12
I20 I 0.03057(16) 0.4135(4) 0.65582(19) 0.071(2) Uani 0.519(9) 1 d D U P H 12
I21 I 0.2394(4) 0.4676(6) 0.6825(3) 0.123(5) Uani 0.428(10) 1 d D U P I 13
I22 I 0.2583(4) 0.6407(7) 0.7032(3) 0.123(5) Uani 0.428(10) 1 d D U P I 13
I23 I 0.0699(4) 0.7027(11) 0.6017(5) 0.083(5) Uani 0.399(13) 1 d D U P J 14
I24 I 0.1371(4) 0.5836(9) 0.6192(4) 0.118(6) Uani 0.399(13) 1 d D U P J 14
I23B I 0.0652(6) 0.6707(9) 0.5871(5) 0.109(6) Uani 0.445(14) 1 d D U P K 15
I24B I 0.1108(4) 0.5154(8) 0.5850(4) 0.128(6) Uani 0.445(14) 1 d D U P K 15
I25 I 0.09029(17) 0.8152(6) 0.50790(19) 0.162(4) Uani 0.833(9) 1 d D U P L 16
I26 I 0.09841(12) 0.9087(3) 0.44159(11) 0.0773(16) Uani 0.833(9) 1 d D U P L 16
I27 I 0.0460(2) 0.1001(4) 0.94304(18) 0.114(3) Uani 0.651(9) 1 d D U P M 17
I28 I 0.0376(2) 0.1928(5) 1.00968(19) 0.112(3) Uani 0.651(9) 1 d D U P M 17
I27B I 0.0081(11) 0.0052(19) 0.9768(10) 0.114(3) Uani 0.117(6) 1 d D U P N 18
I28B I 0.0488(11) 0.162(2) 0.9661(13) 0.112(3) Uani 0.117(6) 1 d D U P N 18
I29 I 0.2786(3) 0.1620(5) 0.6900(3) 0.104(3) Uani 0.466(9) 1 d D U P O 19
I30 I 0.2033(3) 0.2427(8) 0.6539(5) 0.171(6) Uani 0.466(9) 1 d D U P O 19
I31 I 0.5794(9) 0.568(2) 0.4439(5) 0.095(13) Uani 0.136(9) 1 d D U P P 20
I32 I 0.5610(7) 0.5936(15) 0.5176(5) 0.072(10) Uani 0.136(9) 1 d D U P P 20
I31B I 0.581(3) 0.593(6) 0.4386(19) 0.29(5) Uani 0.154(13) 1 d D U P Q 21
I32B I 0.5406(12) 0.508(3) 0.4925(10) 0.154(19) Uani 0.154(13) 1 d D U P Q 21
I33 I 0.3998(8) 0.1310(13) 0.3834(6) 0.239(12) Uani 0.421(15) 1 d D U P R 22
I34 I 0.3381(9) 0.003(2) 0.3610(8) 0.37(2) Uani 0.421(15) 1 d D U P R 22
I33C I 0.4479(10) 0.1767(18) 0.4028(10) 0.153(14) Uani 0.194(13) 1 d D U P S 23
I34C I 0.4215(16) 0.0041(17) 0.4085(14) 0.22(2) Uani 0.194(13) 1 d D U P S 23
I35 I 0.5614(7) 0.248(2) 0.5592(7) 0.133(11) Uani 0.203(11) 1 d D U P T 24
I36 I 0.6348(6) 0.2438(15) 0.6157(8) 0.134(12) Uani 0.203(11) 1 d D U P T 24
I35B I 0.5869(7) 0.1970(14) 0.5738(7) 0.129(9) Uani 0.234(11) 1 d D U P U 25
I36B I 0.5698(7) 0.3642(14) 0.5441(6) 0.138(10) Uani 0.234(11) 1 d D U P U 25
I41 I 0.9789(3) 0.4805(6) 0.5303(3) 0.086(4) Uani 0.410(12) 1 d . U P V 31
I42 I 0.7709(7) 0.6166(19) 0.7207(7) 0.296(16) Uani 0.50(2) 1 d . U P W 32
I43 I 0.27251(18) 0.8761(4) 0.7185(2) 0.123(3) Uani 0.798(14) 1 d . U P X 33
N1 N 1.0844(9) 0.8853(19) 0.7126(9) 0.045(5) Uani 1 1 d . U . . .
N2 N 1.0617(10) 1.014(2) 0.6736(9) 0.054(6) Uani 1 1 d . U . . .
N3 N 1.0216(9) 0.967(2) 0.7252(9) 0.045(5) Uani 1 1 d . U . . .
N4 N 1.1895(11) 0.899(2) 0.6168(10) 0.059(5) Uani 1 1 d . U . . .
N5 N 0.9473(10) 1.251(2) 0.6749(10) 0.056(5) Uani 1 1 d . U . . .
N6 N 1.0450(10) 0.738(2) 0.8315(9) 0.049(6) Uani 1 1 d . U . . .
C1 C 1.0868(13) 0.942(3) 0.6823(11) 0.051(6) Uani 1 1 d . U . . .
C2 C 1.0288(13) 1.022(3) 0.6968(12) 0.053(6) Uani 1 1 d . U . . .
C3 C 1.0523(11) 0.901(2) 0.7324(10) 0.042(6) Uani 1 1 d . U . . .
C4 C 1.1229(14) 0.926(3) 0.6591(12) 0.057(7) Uani 1 1 d . U . . .
C5 C 1.1463(13) 0.852(3) 0.6613(12) 0.058(7) Uani 1 1 d . U . . .
H5A H 1.1391 0.8044 0.6775 0.070 Uiso 1 1 calc R U . . .
C6 C 1.1801(14) 0.841(3) 0.6416(12) 0.061(7) Uani 1 1 d . U . . .
H6A H 1.1977 0.7885 0.6462 0.074 Uiso 1 1 calc R U . . .
C7 C 1.1650(14) 0.972(3) 0.6105(13) 0.064(6) Uani 1 1 d . U . . .
H7A H 1.1698 1.0121 0.5902 0.077 Uiso 1 1 calc R U . A 2
C8 C 1.1311(14) 0.992(3) 0.6335(12) 0.063(7) Uani 1 1 d . U . . .
H8A H 1.1156 1.0477 0.6310 0.076 Uiso 1 1 calc R U . . .
C9 C 1.0009(13) 1.102(3) 0.6882(11) 0.050(6) Uani 1 1 d . U . . .
C10 C 0.9991(13) 1.152(3) 0.6537(11) 0.052(6) Uani 1 1 d . U . . .
H10A H 1.0172 1.1361 0.6350 0.063 Uiso 1 1 calc R U . . .
C11 C 0.9724(14) 1.222(3) 0.6468(13) 0.061(7) Uani 1 1 d . U . . .
H11A H 0.9702 1.2537 0.6224 0.073 Uiso 1 1 calc R U . . .
C12 C 0.9469(13) 1.205(3) 0.7081(12) 0.053(6) Uani 1 1 d . U . . .
H12A H 0.9299 1.2239 0.7272 0.064 Uiso 1 1 calc R U . . .
C13 C 0.9733(13) 1.126(3) 0.7137(12) 0.056(7) Uani 1 1 d . U . . .
H13A H 0.9717 1.0888 0.7359 0.067 Uiso 1 1 calc R U . . .
C14 C 1.0486(13) 0.843(3) 0.7679(11) 0.050(6) Uani 1 1 d . U . . .
C15 C 1.0076(13) 0.824(3) 0.7788(11) 0.051(7) Uani 1 1 d . U . . .
H15A H 0.9811 0.8466 0.7637 0.061 Uiso 1 1 calc R U . . .
C16 C 1.0069(13) 0.772(2) 0.8122(10) 0.046(6) Uani 1 1 d . U . . .
H16A H 0.9800 0.7612 0.8213 0.055 Uiso 1 1 calc R U . . .
C17 C 1.0811(14) 0.757(3) 0.8211(12) 0.056(7) Uani 1 1 d . U . . .
H17A H 1.1072 0.7361 0.8375 0.067 Uiso 1 1 calc R U . . .
C18 C 1.0859(14) 0.805(3) 0.7874(12) 0.056(7) Uani 1 1 d . U . . .
H18A H 1.1134 0.8110 0.7788 0.067 Uiso 1 1 calc R U . . .
N7 N 0.7373(10) 1.064(2) 0.5663(9) 0.052(6) Uani 1 1 d . U . . .
N8 N 0.7150(10) 1.195(2) 0.5304(9) 0.049(6) Uani 1 1 d . U . . .
N9 N 0.6727(10) 1.056(2) 0.5151(9) 0.053(6) Uani 1 1 d . U . . .
N10 N 0.8529(10) 1.291(2) 0.6230(9) 0.055(5) Uani 1 1 d . U . . .
N11 N 0.5881(11) 1.275(2) 0.4247(9) 0.058(5) Uani 1 1 d . U . . .
N12 N 0.7140(12) 0.737(2) 0.5618(11) 0.064(5) Uani 1 1 d . U . . .
C19 C 0.7436(13) 1.151(3) 0.5603(11) 0.052(6) Uani 1 1 d . U . . .
C20 C 0.6821(12) 1.146(3) 0.5127(11) 0.046(6) Uani 1 1 d . U . . .
C21 C 0.7048(14) 1.022(3) 0.5448(12) 0.055(6) Uani 1 1 d . U . . .
C22 C 0.7813(13) 1.200(3) 0.5835(12) 0.053(6) Uani 1 1 d . U . . .
C23 C 0.8046(13) 1.165(3) 0.6158(12) 0.058(7) Uani 1 1 d . U . . .
H23A H 0.7976 1.1065 0.6235 0.070 Uiso 1 1 calc R U . . .
C24 C 0.8388(14) 1.211(3) 0.6389(13) 0.065(7) Uani 1 1 d . U . . .
H24A H 0.8521 1.1893 0.6642 0.078 Uiso 1 1 calc R U . . .
C25 C 0.8274(13) 1.321(3) 0.5897(11) 0.054(7) Uani 1 1 d . U . . .
H25A H 0.8346 1.3766 0.5791 0.065 Uiso 1 1 calc R U . . .
C26 C 0.7940(13) 1.278(3) 0.5716(12) 0.054(7) Uani 1 1 d . U . . .
H26A H 0.7776 1.3038 0.5484 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6506(14) 1.191(3) 0.4815(12) 0.058(7) Uani 1 1 d . U . . .
C28 C 0.6547(13) 1.279(3) 0.4712(11) 0.053(7) Uani 1 1 d . U . . .
H28A H 0.6786 1.3128 0.4848 0.063 Uiso 1 1 calc R U . . .
C29 C 0.6244(13) 1.320(3) 0.4409(12) 0.056(7) Uani 1 1 d . U . . .
H29A H 0.6296 1.3787 0.4322 0.067 Uiso 1 1 calc R U . . .
C30 C 0.5814(14) 1.190(3) 0.4327(12) 0.058(7) Uani 1 1 d . U . . .
H30A H 0.5564 1.1599 0.4188 0.070 Uiso 1 1 calc R U . . .
C31 C 0.6117(13) 1.143(3) 0.4626(12) 0.058(7) Uani 1 1 d . U . . .
H31A H 0.6064 1.0824 0.4695 0.069 Uiso 1 1 calc R U . . .
C32 C 0.7058(15) 0.922(3) 0.5505(13) 0.062(7) Uani 1 1 d . U . . .
C33 C 0.6732(15) 0.867(3) 0.5316(13) 0.067(7) Uani 1 1 d . U . . .
H33A H 0.6472 0.8886 0.5152 0.081 Uiso 1 1 calc R U . . .
C34 C 0.6825(15) 0.777(3) 0.5389(13) 0.065(7) Uani 1 1 d . U . . .
H34A H 0.6616 0.7370 0.5244 0.078 Uiso 1 1 calc R U . . .
C35 C 0.7389(15) 0.791(3) 0.5806(13) 0.065(7) Uani 1 1 d . U . . .
H35A H 0.7610 0.7659 0.6002 0.078 Uiso 1 1 calc R U . . .
C36 C 0.7401(15) 0.879(3) 0.5781(13) 0.066(7) Uani 1 1 d . U . . .
H36A H 0.7626 0.9131 0.5939 0.080 Uiso 1 1 calc R U . . .
N13 N 0.5857(9) 0.5942(19) 0.7190(9) 0.044(5) Uani 1 1 d . U . . .
N14 N 0.5628(10) 0.465(2) 0.6841(9) 0.051(6) Uani 1 1 d . U . . .
N15 N 0.5290(10) 0.505(2) 0.7384(9) 0.048(6) Uani 1 1 d . U . . .
N16 N 0.6753(13) 0.583(3) 0.6085(12) 0.075(5) Uani 1 1 d . U . . .
N17 N 0.4561(11) 0.218(2) 0.6886(10) 0.062(5) Uani 1 1 d . U . . .
N18 N 0.5599(12) 0.750(2) 0.8400(10) 0.062(5) Uani 1 1 d . U . . .
C37 C 0.5875(13) 0.533(3) 0.6897(11) 0.049(6) Uani 1 1 d . U . . .
C38 C 0.5320(13) 0.455(3) 0.7081(12) 0.054(6) Uani 1 1 d . U . . .
C39 C 0.5601(12) 0.576(3) 0.7424(11) 0.048(6) Uani 1 1 d . U . . .
C40 C 0.6196(14) 0.555(3) 0.6611(13) 0.060(7) Uani 1 1 d . U . . .
C41 C 0.6487(15) 0.625(3) 0.6647(13) 0.069(7) Uani 1 1 d . U . . .
H41A H 0.6495 0.6672 0.6854 0.083 Uiso 1 1 calc R U . . .
C42 C 0.6757(16) 0.632(3) 0.6390(14) 0.075(7) Uani 1 1 d . U . . .
H42A H 0.6975 0.6775 0.6437 0.090 Uiso 1 1 calc R U . . .
C43 C 0.6386(16) 0.521(3) 0.6005(15) 0.081(7) Uani 1 1 d . U . . .
H43A H 0.6311 0.4952 0.5750 0.098 Uiso 1 1 calc R U . . .
C44 C 0.6146(15) 0.500(3) 0.6295(13) 0.071(7) Uani 1 1 d . U . . .
H44A H 0.5956 0.4492 0.6273 0.086 Uiso 1 1 calc R U . . .
C45 C 0.5054(13) 0.370(3) 0.7028(11) 0.052(6) Uani 1 1 d . U . . .
C46 C 0.5068(15) 0.316(3) 0.6683(13) 0.067(7) Uani 1 1 d . U . . .
H46A H 0.5244 0.3316 0.6492 0.081 Uiso 1 1 calc R U . . .
C47 C 0.4806(15) 0.240(3) 0.6650(13) 0.068(7) Uani 1 1 d . U . . .
H47A H 0.4815 0.2018 0.6431 0.081 Uiso 1 1 calc R U . . .
C48 C 0.4505(13) 0.269(3) 0.7205(11) 0.052(6) Uani 1 1 d . U . . .
H48A H 0.4303 0.2519 0.7372 0.063 Uiso 1 1 calc R U . . .
C49 C 0.4769(13) 0.348(3) 0.7276(12) 0.054(6) Uani 1 1 d . U . . .
H49A H 0.4745 0.3862 0.7494 0.065 Uiso 1 1 calc R U . . .
C50 C 0.5564(13) 0.637(3) 0.7751(11) 0.052(6) Uani 1 1 d . U . . .
C51 C 0.5179(13) 0.647(3) 0.7937(11) 0.052(6) Uani 1 1 d . U . . .
H51A H 0.4921 0.6124 0.7853 0.063 Uiso 1 1 calc R U . . .
C52 C 0.5205(14) 0.708(3) 0.8240(11) 0.054(6) Uani 1 1 d . U . . .
H52A H 0.4946 0.7215 0.8344 0.065 Uiso 1 1 calc R U . . .
C53 C 0.5939(15) 0.733(3) 0.8243(13) 0.065(7) Uani 1 1 d . U . . .
H53A H 0.6209 0.7583 0.8371 0.078 Uiso 1 1 calc R U . . .
C54 C 0.5954(15) 0.682(3) 0.7907(13) 0.065(7) Uani 1 1 d . U . . .
H54A H 0.6212 0.6784 0.7790 0.078 Uiso 1 1 calc R U . . .
N19 N 0.2611(10) 0.422(2) 0.5735(9) 0.048(6) Uani 1 1 d . U . . .
N20 N 0.2359(10) 0.295(2) 0.5351(8) 0.044(6) Uani 1 1 d . U . . .
N21 N 0.1991(10) 0.435(2) 0.5227(9) 0.046(6) Uani 1 1 d . U . . .
N22 N 0.3669(11) 0.184(2) 0.6306(10) 0.065(5) Uani 1 1 d . U . . .
N23 N 0.1096(10) 0.220(2) 0.4281(9) 0.053(6) Uani 1 1 d . U . . .
N24 N 0.2364(10) 0.748(2) 0.5720(9) 0.051(6) Uani 1 1 d . U . . .
C55 C 0.2603(12) 0.338(2) 0.5622(11) 0.045(6) Uani 1 1 d . U . . .
C56 C 0.2025(13) 0.348(3) 0.5146(11) 0.048(6) Uani 1 1 d . U . . .
C57 C 0.2290(13) 0.466(3) 0.5498(11) 0.049(6) Uani 1 1 d . U . . .
C58 C 0.2993(12) 0.283(2) 0.5856(11) 0.045(6) Uani 1 1 d . U . . .
C59 C 0.3228(14) 0.318(3) 0.6152(12) 0.060(7) Uani 1 1 d . U . . .
H59A H 0.3158 0.3775 0.6221 0.072 Uiso 1 1 calc R U . . .
C60 C 0.3601(14) 0.274(3) 0.6396(13) 0.063(7) Uani 1 1 d . U . . .
H60A H 0.3787 0.3041 0.6603 0.075 Uiso 1 1 calc R U . . .
C61 C 0.3372(13) 0.154(3) 0.6004(11) 0.056(7) Uani 1 1 d . U . . .
H61A H 0.3407 0.0931 0.5940 0.067 Uiso 1 1 calc R U . . .
C62 C 0.3051(12) 0.193(2) 0.5787(11) 0.049(6) Uani 1 1 d . U . . .
H62A H 0.2860 0.1616 0.5587 0.059 Uiso 1 1 calc R U . . .
C63 C 0.1699(12) 0.302(2) 0.4862(10) 0.044(6) Uani 1 1 d . U . . .
C64 C 0.1739(13) 0.209(3) 0.4744(11) 0.052(7) Uani 1 1 d . U . . .
H64A H 0.1989 0.1750 0.4857 0.063 Uiso 1 1 calc R U . . .
C65 C 0.1435(13) 0.174(3) 0.4484(11) 0.054(7) Uani 1 1 d . U . . .
H65A H 0.1452 0.1111 0.4433 0.065 Uiso 1 1 calc R U . . .
C66 C 0.1040(14) 0.305(3) 0.4377(12) 0.056(7) Uani 1 1 d . U . . .
H66A H 0.0781 0.3354 0.4258 0.067 Uiso 1 1 calc R U . . .
C67 C 0.1336(13) 0.348(3) 0.4636(12) 0.057(7) Uani 1 1 d . U . . .
H67A H 0.1306 0.4111 0.4670 0.068 Uiso 1 1 calc R U . . .
C68 C 0.2312(12) 0.568(2) 0.5568(10) 0.044(6) Uani 1 1 d . U . . .
C69 C 0.1992(13) 0.627(3) 0.5350(11) 0.052(7) Uani 1 1 d . U . . .
H69A H 0.1752 0.6050 0.5163 0.062 Uiso 1 1 calc R U . . .
C70 C 0.2048(13) 0.718(3) 0.5424(11) 0.049(7) Uani 1 1 d . U . . .
H70A H 0.1863 0.7604 0.5266 0.059 Uiso 1 1 calc R U . . .
C71 C 0.2627(13) 0.689(3) 0.5952(12) 0.051(7) Uani 1 1 d . U . . .
H71A H 0.2833 0.7098 0.6171 0.062 Uiso 1 1 calc R U . . .
C72 C 0.2591(13) 0.604(3) 0.5870(11) 0.055(7) Uani 1 1 d . U . . .
H72A H 0.2778 0.5635 0.6037 0.065 Uiso 1 1 calc R U . . .


_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 N24 2.06(3) 1_655 ?
Zn1 N4 2.07(3) . ?
Zn1 I2 2.530(6) . ?
Zn1 I1 2.563(6) . ?
Zn1B N4 1.67(6) . ?
Zn1B N24 2.16(6) 1_655 ?
Zn1B C7 2.42(7) . ?
Zn1B I2B 2.533(18) . ?
Zn1B I1B 2.562(18) . ?
Zn2 N10 2.04(3) . ?
Zn2 N5 2.10(3) . ?
Zn2 I3 2.539(6) . ?
Zn2 I4 2.544(7) . ?
I3 I20 3.158(6) 1_665 ?
Zn3 N11 2.05(3) . ?
Zn3 N6 2.12(3) 4_575 ?
Zn3 I6 2.524(11) . ?
Zn3 I5 2.560(11) . ?
Zn3B N6 2.00(4) 4_575 ?
Zn3B N11 2.12(4) . ?
Zn3B I6B 2.519(15) . ?
Zn3B I5B 2.558(14) . ?
Zn4 N16 2.02(4) . ?
Zn4 N12 2.08(4) . ?
Zn4 I7 2.514(14) . ?
Zn4 I8 2.559(15) . ?
Zn4B N12 2.09(4) . ?
Zn4B N16 2.13(4) . ?
Zn4B I7B 2.526(18) . ?
Zn4B I8B 2.560(17) . ?
Zn5 N18 2.03(3) . ?
Zn5 N23 2.07(3) 4_666 ?
Zn5 I10 2.531(8) . ?
Zn5 I9 2.578(7) . ?
Zn5B N18 2.18(6) . ?
Zn5B N23 2.42(6) 4_666 ?
Zn5B I10B 2.52(2) . ?
Zn5B I9B 2.59(2) . ?
Zn6 N22 2.04(3) . ?
Zn6 N17 2.10(3) . ?
Zn6 I12 2.525(8) . ?
Zn6 I11 2.543(7) . ?
I12 I29 3.141(9) . ?
I13 I14 2.711(7) . ?
I15 I16 2.710(7) . ?
I17 I18 2.719(7) . ?
I19 I20 2.709(6) . ?
I20 I3 3.158(6) 1_445 ?
I21 I22 2.713(8) . ?
I23 I24 2.716(8) . ?
I23B I24B 2.716(8) . ?
I25 I26 2.718(5) . ?
I27 I28 2.724(7) . ?
I27B I27B 1.76(8) 3_557 ?
I27B I28B 2.714(9) . ?
I29 I30 2.716(7) . ?
I31 I32 2.716(8) . ?
I31B I32B 2.715(9) . ?
I32B I32B 2.66(7) 3_666 ?
I33 I34 2.711(8) . ?
I33C I34C 2.717(8) . ?
I35 I36 2.714(8) . ?
I35B I36B 2.712(8) . ?
I41 I41 2.701(19) 3_766 ?
I42 I42 2.57(5) 2_656 ?
I43 I43 2.764(13) 2_556 ?
N1 C3 1.31(4) . ?
N1 C1 1.35(5) . ?
N2 C1 1.33(5) . ?
N2 C2 1.40(5) . ?
N3 C2 1.32(5) . ?
N3 C3 1.36(4) . ?
N4 C6 1.28(5) . ?
N4 C7 1.32(5) . ?
N5 C12 1.33(5) . ?
N5 C11 1.41(5) . ?
N6 C17 1.26(5) . ?
N6 C16 1.35(4) . ?
N6 Zn3B 2.00(4) 4_676 ?
N6 Zn3 2.12(3) 4_676 ?
C1 C4 1.50(5) . ?
C2 C9 1.48(5) . ?
C3 C14 1.52(5) . ?
C4 C5 1.32(5) . ?
C4 C8 1.37(6) . ?
C5 C6 1.35(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.45(6) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C13 1.37(5) . ?
C9 C10 1.39(5) . ?
C10 C11 1.33(5) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.43(5) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C18 1.35(5) . ?
C14 C15 1.41(5) . ?
C15 C16 1.39(5) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.39(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
N7 C21 1.29(5) . ?
N7 C19 1.34(5) . ?
N8 C20 1.31(5) . ?
N8 C19 1.39(5) . ?
N9 C20 1.38(5) . ?
N9 C21 1.39(5) . ?
N10 C25 1.35(5) . ?
N10 C24 1.41(5) . ?
N11 C30 1.32(5) . ?
N11 C29 1.34(5) . ?
N12 C35 1.22(5) . ?
N12 C34 1.28(5) . ?
C19 C22 1.48(5) . ?
C20 C27 1.48(5) . ?
C21 C32 1.50(6) . ?
C22 C26 1.31(5) . ?
C22 C23 1.32(5) . ?
C23 C24 1.38(6) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.28(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.36(5) . ?
C27 C31 1.45(6) . ?
C28 C29 1.41(5) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.45(5) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.37(6) . ?
C32 C36 1.44(6) . ?
C33 C34 1.40(6) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.32(6) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
N13 C39 1.25(4) . ?
N13 C37 1.37(5) . ?
N14 C37 1.25(5) . ?
N14 C38 1.37(5) . ?
N15 C38 1.30(5) . ?
N15 C39 1.42(5) . ?
N16 C42 1.27(5) . ?
N16 C43 1.45(6) . ?
N17 C47 1.24(5) . ?
N17 C48 1.36(5) . ?
N18 C53 1.28(5) . ?
N18 C52 1.39(5) . ?
C37 C40 1.55(6) . ?
C38 C45 1.51(5) . ?
C39 C50 1.46(5) . ?
C40 C44 1.35(6) . ?
C40 C41 1.37(6) . ?
C41 C42 1.32(6) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.38(6) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C49 1.36(5) . ?
C45 C46 1.43(5) . ?
C46 C47 1.38(6) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C49 1.44(5) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 C54 1.40(5) . ?
C50 C51 1.45(5) . ?
C51 C52 1.37(5) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.39(6) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
N19 C55 1.32(5) . ?
N19 C57 1.34(5) . ?
N20 C55 1.26(4) . ?
N20 C56 1.39(5) . ?
N21 C57 1.28(4) . ?
N21 C56 1.34(5) . ?
N22 C61 1.33(5) . ?
N22 C60 1.40(5) . ?
N23 C66 1.33(5) . ?
N23 C65 1.35(5) . ?
N23 Zn5 2.07(3) 4_565 ?
N23 Zn5B 2.42(6) 4_565 ?
N24 C70 1.36(5) . ?
N24 C71 1.36(5) . ?
N24 Zn1 2.06(3) 1_455 ?
N24 Zn1B 2.16(6) 1_455 ?
C55 C58 1.56(5) . ?
C56 C63 1.45(5) . ?
C57 C68 1.54(5) . ?
C58 C59 1.26(5) . ?
C58 C62 1.37(5) . ?
C59 C60 1.46(6) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.27(5) . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 C67 1.43(5) . ?
C63 C64 1.45(5) . ?
C64 C65 1.29(5) . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C66 C67 1.33(5) . ?
C66 H66A 0.9500 . ?
C67 H67A 0.9500 . ?
C68 C72 1.34(5) . ?
C68 C69 1.44(5) . ?
C69 C70 1.39(5) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
C71 C72 1.31(5) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?

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
N24 Zn1 N4 101.6(13) 1_655 . ?
N24 Zn1 I2 113.0(9) 1_655 . ?
N4 Zn1 I2 106.3(10) . . ?
N24 Zn1 I1 104.8(9) 1_655 . ?
N4 Zn1 I1 110.3(9) . . ?
I2 Zn1 I1 119.4(2) . . ?
N4 Zn1B N24 113(2) . 1_655 ?
N4 Zn1B C7 31.5(19) . . ?
N24 Zn1B C7 142(2) 1_655 . ?
N4 Zn1B I2B 124(3) . . ?
N24 Zn1B I2B 116(2) 1_655 . ?
C7 Zn1B I2B 93(2) . . ?
N4 Zn1B I1B 89(2) . . ?
N24 Zn1B I1B 85.3(19) 1_655 . ?
C7 Zn1B I1B 101(2) . . ?
I2B Zn1B I1B 119.1(15) . . ?
N10 Zn2 N5 100.9(13) . . ?
N10 Zn2 I3 109.3(10) . . ?
N5 Zn2 I3 110.2(9) . . ?
N10 Zn2 I4 104.4(9) . . ?
N5 Zn2 I4 108.8(9) . . ?
I3 Zn2 I4 121.2(2) . . ?
Zn2 I3 I20 91.69(17) . 1_665 ?
N11 Zn3 N6 102.5(13) . 4_575 ?
N11 Zn3 I6 110.7(11) . . ?
N6 Zn3 I6 113.6(10) 4_575 . ?
N11 Zn3 I5 104.7(11) . . ?
N6 Zn3 I5 104.7(10) 4_575 . ?
I6 Zn3 I5 119.0(5) . . ?
N6 Zn3B N11 104.1(14) 4_575 . ?
N6 Zn3B I6B 102.2(13) 4_575 . ?
N11 Zn3B I6B 98.1(13) . . ?
N6 Zn3B I5B 111.3(14) 4_575 . ?
N11 Zn3B I5B 118.3(14) . . ?
I6B Zn3B I5B 120.3(7) . . ?
N16 Zn4 N12 99.9(16) . . ?
N16 Zn4 I7 98.9(13) . . ?
N12 Zn4 I7 104.2(11) . . ?
N16 Zn4 I8 115.5(12) . . ?
N12 Zn4 I8 112.7(11) . . ?
I7 Zn4 I8 122.5(5) . . ?
N12 Zn4B N16 96.6(16) . . ?
N12 Zn4B I7B 120.3(12) . . ?
N16 Zn4B I7B 120.5(13) . . ?
N12 Zn4B I8B 97.2(12) . . ?
N16 Zn4B I8B 95.5(12) . . ?
I7B Zn4B I8B 120.9(6) . . ?
N18 Zn5 N23 101.6(13) . 4_666 ?
N18 Zn5 I10 113.1(10) . . ?
N23 Zn5 I10 108.7(9) 4_666 . ?
N18 Zn5 I9 105.0(10) . . ?
N23 Zn5 I9 106.9(9) 4_666 . ?
I10 Zn5 I9 119.9(2) . . ?
N18 Zn5B N23 87.2(18) . 4_666 ?
N18 Zn5B I10B 127(3) . . ?
N23 Zn5B I10B 127(2) 4_666 . ?
N18 Zn5B I9B 93.9(18) . . ?
N23 Zn5B I9B 93.3(18) 4_666 . ?
I10B Zn5B I9B 119.0(16) . . ?
N22 Zn6 N17 99.0(14) . . ?
N22 Zn6 I12 108.5(11) . . ?
N17 Zn6 I12 109.8(10) . . ?
N22 Zn6 I11 110.1(11) . . ?
N17 Zn6 I11 103.8(10) . . ?
I12 Zn6 I11 123.0(2) . . ?
Zn6 I12 I29 95.7(2) . . ?
I19 I20 I3 168.8(3) . 1_445 ?
I27B I27B I28B 114(3) 3_557 . ?
I30 I29 I12 174.9(4) . . ?
I32B I32B I31B 137(3) 3_666 . ?
C3 N1 C1 116(3) . . ?
C1 N2 C2 113(3) . . ?
C2 N3 C3 112(3) . . ?
C6 N4 C7 118(4) . . ?
C6 N4 Zn1B 129(3) . . ?
C7 N4 Zn1B 107(3) . . ?
C6 N4 Zn1 124(3) . . ?
C7 N4 Zn1 118(3) . . ?
C12 N5 C11 121(3) . . ?
C12 N5 Zn2 119(3) . . ?
C11 N5 Zn2 119(3) . . ?
C17 N6 C16 121(4) . . ?
C17 N6 Zn3B 109(3) . 4_676 ?
C16 N6 Zn3B 130(3) . 4_676 ?
C17 N6 Zn3 124(3) . 4_676 ?
C16 N6 Zn3 114(3) . 4_676 ?
N2 C1 N1 125(4) . . ?
N2 C1 C4 118(4) . . ?
N1 C1 C4 118(3) . . ?
N3 C2 N2 127(4) . . ?
N3 C2 C9 119(3) . . ?
N2 C2 C9 114(3) . . ?
N1 C3 N3 127(3) . . ?
N1 C3 C14 119(3) . . ?
N3 C3 C14 114(3) . . ?
C5 C4 C8 119(4) . . ?
C5 C4 C1 123(4) . . ?
C8 C4 C1 118(4) . . ?
C4 C5 C6 122(4) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 H5A 118.8 . . ?
N4 C6 C5 122(4) . . ?
N4 C6 H6A 118.8 . . ?
C5 C6 H6A 118.8 . . ?
N4 C7 C8 122(4) . . ?
C8 C7 Zn1B 159(4) . . ?
N4 C7 H7A 118.9 . . ?
C8 C7 H7A 118.9 . . ?
Zn1B C7 H7A 79.0 . . ?
C4 C8 C7 115(4) . . ?
C4 C8 H8A 122.4 . . ?
C7 C8 H8A 122.4 . . ?
C13 C9 C10 118(4) . . ?
C13 C9 C2 119(4) . . ?
C10 C9 C2 123(4) . . ?
C11 C10 C9 120(4) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 N5 121(4) . . ?
C10 C11 H11A 119.5 . . ?
N5 C11 H11A 119.5 . . ?
N5 C12 C13 117(4) . . ?
N5 C12 H12A 121.5 . . ?
C13 C12 H12A 121.5 . . ?
C9 C13 C12 122(4) . . ?
C9 C13 H13A 118.9 . . ?
C12 C13 H13A 118.9 . . ?
C18 C14 C15 121(4) . . ?
C18 C14 C3 117(4) . . ?
C15 C14 C3 122(3) . . ?
C16 C15 C14 118(4) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
N6 C16 C15 119(4) . . ?
N6 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
N6 C17 C18 125(4) . . ?
N6 C17 H17A 117.4 . . ?
C18 C17 H17A 117.4 . . ?
C14 C18 C17 115(4) . . ?
C14 C18 H18A 122.5 . . ?
C17 C18 H18A 122.5 . . ?
C21 N7 C19 120(3) . . ?
C20 N8 C19 115(3) . . ?
C20 N9 C21 105(3) . . ?
C25 N10 C24 116(4) . . ?
C25 N10 Zn2 129(3) . . ?
C24 N10 Zn2 113(3) . . ?
C30 N11 C29 123(4) . . ?
C30 N11 Zn3 115(3) . . ?
C29 N11 Zn3 123(3) . . ?
C30 N11 Zn3B 127(3) . . ?
C29 N11 Zn3B 108(3) . . ?
C35 N12 C34 111(4) . . ?
C35 N12 Zn4 114(3) . . ?
C34 N12 Zn4 135(3) . . ?
C35 N12 Zn4B 142(3) . . ?
C34 N12 Zn4B 107(3) . . ?
N7 C19 N8 118(3) . . ?
N7 C19 C22 121(4) . . ?
N8 C19 C22 120(3) . . ?
N8 C20 N9 132(4) . . ?
N8 C20 C27 116(3) . . ?
N9 C20 C27 112(3) . . ?
N7 C21 N9 129(4) . . ?
N7 C21 C32 114(4) . . ?
N9 C21 C32 117(4) . . ?
C26 C22 C23 117(4) . . ?
C26 C22 C19 121(4) . . ?
C23 C22 C19 121(4) . . ?
C22 C23 C24 123(4) . . ?
C22 C23 H23A 118.7 . . ?
C24 C23 H23A 118.7 . . ?
C23 C24 N10 117(4) . . ?
C23 C24 H24A 121.7 . . ?
N10 C24 H24A 121.7 . . ?
C26 C25 N10 123(4) . . ?
C26 C25 H25A 118.4 . . ?
N10 C25 H25A 118.4 . . ?
C25 C26 C22 123(4) . . ?
C25 C26 H26A 118.3 . . ?
C22 C26 H26A 118.3 . . ?
C28 C27 C31 118(4) . . ?
C28 C27 C20 123(4) . . ?
C31 C27 C20 119(4) . . ?
C27 C28 C29 122(4) . . ?
C27 C28 H28A 119.1 . . ?
C29 C28 H28A 119.1 . . ?
N11 C29 C28 119(4) . . ?
N11 C29 H29A 120.4 . . ?
C28 C29 H29A 120.4 . . ?
N11 C30 C31 121(4) . . ?
N11 C30 H30A 119.5 . . ?
C31 C30 H30A 119.5 . . ?
C30 C31 C27 117(4) . . ?
C30 C31 H31A 121.5 . . ?
C27 C31 H31A 121.5 . . ?
C33 C32 C36 116(4) . . ?
C33 C32 C21 122(4) . . ?
C36 C32 C21 122(4) . . ?
C32 C33 C34 112(4) . . ?
C32 C33 H33A 123.8 . . ?
C34 C33 H33A 123.8 . . ?
N12 C34 C33 132(5) . . ?
N12 C34 H34A 114.1 . . ?
C33 C34 H34A 114.1 . . ?
N12 C35 C36 130(5) . . ?
N12 C35 H35A 114.8 . . ?
C36 C35 H35A 114.8 . . ?
C35 C36 C32 118(4) . . ?
C35 C36 H36A 121.2 . . ?
C32 C36 H36A 121.2 . . ?
C39 N13 C37 116(3) . . ?
C37 N14 C38 118(3) . . ?
C38 N15 C39 112(3) . . ?
C42 N16 C43 115(4) . . ?
C42 N16 Zn4 114(3) . . ?
C43 N16 Zn4 131(3) . . ?
C42 N16 Zn4B 133(4) . . ?
C43 N16 Zn4B 108(3) . . ?
C47 N17 C48 124(4) . . ?
C47 N17 Zn6 120(3) . . ?
C48 N17 Zn6 115(3) . . ?
C53 N18 C52 118(4) . . ?
C53 N18 Zn5 118(3) . . ?
C52 N18 Zn5 124(3) . . ?
C53 N18 Zn5B 138(3) . . ?
C52 N18 Zn5B 104(3) . . ?
N14 C37 N13 123(4) . . ?
N14 C37 C40 121(4) . . ?
N13 C37 C40 116(3) . . ?
N15 C38 N14 124(4) . . ?
N15 C38 C45 118(4) . . ?
N14 C38 C45 116(3) . . ?
N13 C39 N15 126(4) . . ?
N13 C39 C50 120(4) . . ?
N15 C39 C50 113(3) . . ?
C44 C40 C41 121(4) . . ?
C44 C40 C37 113(4) . . ?
C41 C40 C37 126(4) . . ?
C42 C41 C40 119(5) . . ?
C42 C41 H41A 120.6 . . ?
C40 C41 H41A 120.6 . . ?
N16 C42 C41 126(5) . . ?
N16 C42 H42A 117.0 . . ?
C41 C42 H42A 117.0 . . ?
C44 C43 N16 121(5) . . ?
C44 C43 H43A 119.7 . . ?
N16 C43 H43A 119.7 . . ?
C40 C44 C43 116(5) . . ?
C40 C44 H44A 122.0 . . ?
C43 C44 H44A 122.0 . . ?
C49 C45 C46 120(4) . . ?
C49 C45 C38 121(4) . . ?
C46 C45 C38 118(4) . . ?
C47 C46 C45 115(4) . . ?
C47 C46 H46A 122.5 . . ?
C45 C46 H46A 122.5 . . ?
N17 C47 C46 125(4) . . ?
N17 C47 H47A 117.5 . . ?
C46 C47 H47A 117.5 . . ?
N17 C48 C49 116(4) . . ?
N17 C48 H48A 121.8 . . ?
C49 C48 H48A 121.8 . . ?
C45 C49 C48 120(4) . . ?
C45 C49 H49A 120.2 . . ?
C48 C49 H49A 120.2 . . ?
C54 C50 C51 120(4) . . ?
C54 C50 C39 114(4) . . ?
C51 C50 C39 125(4) . . ?
C52 C51 C50 117(4) . . ?
C52 C51 H51A 121.4 . . ?
C50 C51 H51A 121.4 . . ?
C51 C52 N18 122(4) . . ?
C51 C52 H52A 119.1 . . ?
N18 C52 H52A 119.1 . . ?
N18 C53 C54 127(4) . . ?
N18 C53 H53A 116.5 . . ?
C54 C53 H53A 116.5 . . ?
C53 C54 C50 115(4) . . ?
C53 C54 H54A 122.3 . . ?
C50 C54 H54A 122.3 . . ?
C55 N19 C57 108(3) . . ?
C55 N20 C56 113(3) . . ?
C57 N21 C56 115(3) . . ?
C61 N22 C60 112(4) . . ?
C61 N22 Zn6 131(3) . . ?
C60 N22 Zn6 115(3) . . ?
C66 N23 C65 119(3) . . ?
C66 N23 Zn5 121(3) . 4_565 ?
C65 N23 Zn5 120(3) . 4_565 ?
C66 N23 Zn5B 109(3) . 4_565 ?
C65 N23 Zn5B 130(3) . 4_565 ?
C70 N24 C71 121(3) . . ?
C70 N24 Zn1 119(3) . 1_455 ?
C71 N24 Zn1 120(3) . 1_455 ?
C70 N24 Zn1B 99(3) . 1_455 ?
C71 N24 Zn1B 137(3) . 1_455 ?
N20 C55 N19 133(4) . . ?
N20 C55 C58 115(3) . . ?
N19 C55 C58 112(3) . . ?
N21 C56 N20 122(3) . . ?
N21 C56 C63 122(3) . . ?
N20 C56 C63 116(3) . . ?
N21 C57 N19 130(4) . . ?
N21 C57 C68 118(3) . . ?
N19 C57 C68 112(3) . . ?
C59 C58 C62 118(4) . . ?
C59 C58 C55 118(4) . . ?
C62 C58 C55 123(3) . . ?
C58 C59 C60 124(4) . . ?
C58 C59 H59A 118.0 . . ?
C60 C59 H59A 118.0 . . ?
N22 C60 C59 116(4) . . ?
N22 C60 H60A 121.9 . . ?
C59 C60 H60A 121.9 . . ?
C62 C61 N22 132(4) . . ?
C62 C61 H61A 114.2 . . ?
N22 C61 H61A 114.2 . . ?
C61 C62 C58 117(4) . . ?
C61 C62 H62A 121.5 . . ?
C58 C62 H62A 121.5 . . ?
C67 C63 C56 122(3) . . ?
C67 C63 C64 114(3) . . ?
C56 C63 C64 124(3) . . ?
C65 C64 C63 120(4) . . ?
C65 C64 H64A 120.1 . . ?
C63 C64 H64A 120.1 . . ?
C64 C65 N23 124(4) . . ?
C64 C65 H65A 118.2 . . ?
N23 C65 H65A 118.2 . . ?
C67 C66 N23 122(4) . . ?
C67 C66 H66A 119.0 . . ?
N23 C66 H66A 119.0 . . ?
C66 C67 C63 121(4) . . ?
C66 C67 H67A 119.6 . . ?
C63 C67 H67A 119.6 . . ?
C72 C68 C69 117(4) . . ?
C72 C68 C57 121(3) . . ?
C69 C68 C57 121(3) . . ?
C70 C69 C68 117(4) . . ?
C70 C69 H69A 121.5 . . ?
C68 C69 H69A 121.5 . . ?
N24 C70 C69 120(4) . . ?
N24 C70 H70A 119.8 . . ?
C69 C70 H70A 119.8 . . ?
C72 C71 N24 119(4) . . ?
C72 C71 H71A 120.5 . . ?
N24 C71 H71A 120.5 . . ?
C71 C72 C68 125(4) . . ?
C71 C72 H72A 117.6 . . ?
C68 C72 H72A 117.6 . . ?

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
N24 Zn1B N4 C6 -7(5) 1_655 . . . ?
C7 Zn1B N4 C6 153(6) . . . . ?
I2B Zn1B N4 C6 143(4) . . . . ?
I1B Zn1B N4 C6 -92(4) . . . . ?
N24 Zn1B N4 C7 -161(3) 1_655 . . . ?
I2B Zn1B N4 C7 -10(4) . . . . ?
I1B Zn1B N4 C7 115(3) . . . . ?
C2 N2 C1 N1 -6(5) . . . . ?
C2 N2 C1 C4 180(3) . . . . ?
C3 N1 C1 N2 6(5) . . . . ?
C3 N1 C1 C4 180(3) . . . . ?
C3 N3 C2 N2 4(6) . . . . ?
C3 N3 C2 C9 -174(3) . . . . ?
C1 N2 C2 N3 1(6) . . . . ?
C1 N2 C2 C9 179(3) . . . . ?
C1 N1 C3 N3 0(5) . . . . ?
C1 N1 C3 C14 -178(3) . . . . ?
C2 N3 C3 N1 -4(5) . . . . ?
C2 N3 C3 C14 173(3) . . . . ?
N2 C1 C4 C5 -171(4) . . . . ?
N1 C1 C4 C5 14(6) . . . . ?
N2 C1 C4 C8 7(6) . . . . ?
N1 C1 C4 C8 -167(4) . . . . ?
C8 C4 C5 C6 5(7) . . . . ?
C1 C4 C5 C6 -177(4) . . . . ?
C7 N4 C6 C5 0(6) . . . . ?
Zn1B N4 C6 C5 -151(4) . . . . ?
Zn1 N4 C6 C5 -178(3) . . . . ?
C4 C5 C6 N4 -6(7) . . . . ?
C6 N4 C7 C8 6(6) . . . . ?
Zn1B N4 C7 C8 163(4) . . . . ?
Zn1 N4 C7 C8 -175(3) . . . . ?
C6 N4 C7 Zn1B -157(5) . . . . ?
C5 C4 C8 C7 1(6) . . . . ?
C1 C4 C8 C7 -177(4) . . . . ?
N4 C7 C8 C4 -7(6) . . . . ?
Zn1B C7 C8 C4 25(12) . . . . ?
N3 C2 C9 C13 10(6) . . . . ?
N2 C2 C9 C13 -168(4) . . . . ?
N3 C2 C9 C10 -165(4) . . . . ?
N2 C2 C9 C10 17(5) . . . . ?
C13 C9 C10 C11 2(6) . . . . ?
C2 C9 C10 C11 178(4) . . . . ?
C9 C10 C11 N5 4(6) . . . . ?
C12 N5 C11 C10 -5(6) . . . . ?
Zn2 N5 C11 C10 -175(3) . . . . ?
C11 N5 C12 C13 0(6) . . . . ?
Zn2 N5 C12 C13 170(3) . . . . ?
C10 C9 C13 C12 -7(6) . . . . ?
C2 C9 C13 C12 177(4) . . . . ?
N5 C12 C13 C9 6(6) . . . . ?
N1 C3 C14 C18 27(5) . . . . ?
N3 C3 C14 C18 -151(4) . . . . ?
N1 C3 C14 C15 -149(4) . . . . ?
N3 C3 C14 C15 33(5) . . . . ?
C18 C14 C15 C16 6(6) . . . . ?
C3 C14 C15 C16 -179(3) . . . . ?
C17 N6 C16 C15 4(5) . . . . ?
Zn3B N6 C16 C15 -172(3) 4_676 . . . ?
Zn3 N6 C16 C15 176(3) 4_676 . . . ?
C14 C15 C16 N6 -4(5) . . . . ?
C16 N6 C17 C18 -7(6) . . . . ?
Zn3B N6 C17 C18 170(4) 4_676 . . . ?
Zn3 N6 C17 C18 -177(3) 4_676 . . . ?
C15 C14 C18 C17 -8(6) . . . . ?
C3 C14 C18 C17 177(3) . . . . ?
N6 C17 C18 C14 9(6) . . . . ?
C21 N7 C19 N8 -1(6) . . . . ?
C21 N7 C19 C22 -178(4) . . . . ?
C20 N8 C19 N7 5(5) . . . . ?
C20 N8 C19 C22 -178(3) . . . . ?
C19 N8 C20 N9 -8(6) . . . . ?
C19 N8 C20 C27 178(3) . . . . ?
C21 N9 C20 N8 5(6) . . . . ?
C21 N9 C20 C27 179(3) . . . . ?
C19 N7 C21 N9 -1(7) . . . . ?
C19 N7 C21 C32 171(4) . . . . ?
C20 N9 C21 N7 0(6) . . . . ?
C20 N9 C21 C32 -173(3) . . . . ?
N7 C19 C22 C26 163(4) . . . . ?
N8 C19 C22 C26 -14(6) . . . . ?
N7 C19 C22 C23 -14(6) . . . . ?
N8 C19 C22 C23 169(4) . . . . ?
C26 C22 C23 C24 6(7) . . . . ?
C19 C22 C23 C24 -177(4) . . . . ?
C22 C23 C24 N10 -10(6) . . . . ?
C25 N10 C24 C23 9(6) . . . . ?
Zn2 N10 C24 C23 177(3) . . . . ?
C24 N10 C25 C26 -4(6) . . . . ?
Zn2 N10 C25 C26 -170(3) . . . . ?
N10 C25 C26 C22 0(7) . . . . ?
C23 C22 C26 C25 0(7) . . . . ?
C19 C22 C26 C25 -177(4) . . . . ?
N8 C20 C27 C28 0(6) . . . . ?
N9 C20 C27 C28 -175(4) . . . . ?
N8 C20 C27 C31 -176(4) . . . . ?
N9 C20 C27 C31 9(5) . . . . ?
C31 C27 C28 C29 -5(6) . . . . ?
C20 C27 C28 C29 179(4) . . . . ?
C30 N11 C29 C28 -7(6) . . . . ?
Zn3 N11 C29 C28 174(3) . . . . ?
Zn3B N11 C29 C28 -172(3) . . . . ?
C27 C28 C29 N11 7(6) . . . . ?
C29 N11 C30 C31 5(6) . . . . ?
Zn3 N11 C30 C31 -176(3) . . . . ?
Zn3B N11 C30 C31 168(3) . . . . ?
N11 C30 C31 C27 -3(6) . . . . ?
C28 C27 C31 C30 3(6) . . . . ?
C20 C27 C31 C30 179(4) . . . . ?
N7 C21 C32 C33 177(4) . . . . ?
N9 C21 C32 C33 -9(6) . . . . ?
N7 C21 C32 C36 1(6) . . . . ?
N9 C21 C32 C36 174(4) . . . . ?
C36 C32 C33 C34 -8(6) . . . . ?
C21 C32 C33 C34 176(4) . . . . ?
C35 N12 C34 C33 2(7) . . . . ?
Zn4 N12 C34 C33 171(4) . . . . ?
Zn4B N12 C34 C33 179(5) . . . . ?
C32 C33 C34 N12 5(8) . . . . ?
C34 N12 C35 C36 -7(8) . . . . ?
Zn4 N12 C35 C36 -178(4) . . . . ?
Zn4B N12 C35 C36 179(4) . . . . ?
N12 C35 C36 C32 4(8) . . . . ?
C33 C32 C36 C35 5(6) . . . . ?
C21 C32 C36 C35 -179(4) . . . . ?
C38 N14 C37 N13 2(6) . . . . ?
C38 N14 C37 C40 -173(3) . . . . ?
C39 N13 C37 N14 5(5) . . . . ?
C39 N13 C37 C40 -179(3) . . . . ?
C39 N15 C38 N14 3(5) . . . . ?
C39 N15 C38 C45 172(3) . . . . ?
C37 N14 C38 N15 -6(6) . . . . ?
C37 N14 C38 C45 -175(3) . . . . ?
C37 N13 C39 N15 -9(6) . . . . ?
C37 N13 C39 C50 179(3) . . . . ?
C38 N15 C39 N13 5(5) . . . . ?
C38 N15 C39 C50 177(3) . . . . ?
N14 C37 C40 C44 6(6) . . . . ?
N13 C37 C40 C44 -170(4) . . . . ?
N14 C37 C40 C41 -178(4) . . . . ?
N13 C37 C40 C41 6(6) . . . . ?
C44 C40 C41 C42 -8(7) . . . . ?
C37 C40 C41 C42 176(4) . . . . ?
C43 N16 C42 C41 6(7) . . . . ?
Zn4 N16 C42 C41 -173(4) . . . . ?
Zn4B N16 C42 C41 161(4) . . . . ?
C40 C41 C42 N16 6(8) . . . . ?
C42 N16 C43 C44 -18(7) . . . . ?
Zn4 N16 C43 C44 161(4) . . . . ?
Zn4B N16 C43 C44 -179(4) . . . . ?
C41 C40 C44 C43 -3(7) . . . . ?
C37 C40 C44 C43 173(4) . . . . ?
N16 C43 C44 C40 16(7) . . . . ?
N15 C38 C45 C49 4(6) . . . . ?
N14 C38 C45 C49 174(4) . . . . ?
N15 C38 C45 C46 177(4) . . . . ?
N14 C38 C45 C46 -14(5) . . . . ?
C49 C45 C46 C47 -5(6) . . . . ?
C38 C45 C46 C47 -178(4) . . . . ?
C48 N17 C47 C46 2(7) . . . . ?
Zn6 N17 C47 C46 167(4) . . . . ?
C45 C46 C47 N17 2(7) . . . . ?
C47 N17 C48 C49 -4(6) . . . . ?
Zn6 N17 C48 C49 -169(3) . . . . ?
C46 C45 C49 C48 4(6) . . . . ?
C38 C45 C49 C48 177(3) . . . . ?
N17 C48 C49 C45 0(6) . . . . ?
N13 C39 C50 C54 -33(5) . . . . ?
N15 C39 C50 C54 154(3) . . . . ?
N13 C39 C50 C51 153(4) . . . . ?
N15 C39 C50 C51 -20(5) . . . . ?
C54 C50 C51 C52 6(6) . . . . ?
C39 C50 C51 C52 -180(4) . . . . ?
C50 C51 C52 N18 -9(6) . . . . ?
C53 N18 C52 C51 3(6) . . . . ?
Zn5 N18 C52 C51 179(3) . . . . ?
Zn5B N18 C52 C51 -179(3) . . . . ?
C52 N18 C53 C54 5(7) . . . . ?
Zn5 N18 C53 C54 -171(4) . . . . ?
Zn5B N18 C53 C54 -172(4) . . . . ?
N18 C53 C54 C50 -7(7) . . . . ?
C51 C50 C54 C53 1(6) . . . . ?
C39 C50 C54 C53 -173(4) . . . . ?
C56 N20 C55 N19 -3(6) . . . . ?
C56 N20 C55 C58 -178(3) . . . . ?
C57 N19 C55 N20 0(6) . . . . ?
C57 N19 C55 C58 175(3) . . . . ?
C57 N21 C56 N20 1(5) . . . . ?
C57 N21 C56 C63 176(3) . . . . ?
C55 N20 C56 N21 3(5) . . . . ?
C55 N20 C56 C63 -173(3) . . . . ?
C56 N21 C57 N19 -6(6) . . . . ?
C56 N21 C57 C68 171(3) . . . . ?
C55 N19 C57 N21 6(6) . . . . ?
C55 N19 C57 C68 -172(3) . . . . ?
N20 C55 C58 C59 -174(4) . . . . ?
N19 C55 C58 C59 10(5) . . . . ?
N20 C55 C58 C62 -4(5) . . . . ?
N19 C55 C58 C62 -180(4) . . . . ?
C62 C58 C59 C60 9(7) . . . . ?
C55 C58 C59 C60 180(4) . . . . ?
C61 N22 C60 C59 0(6) . . . . ?
Zn6 N22 C60 C59 -166(3) . . . . ?
C58 C59 C60 N22 -6(7) . . . . ?
C60 N22 C61 C62 1(7) . . . . ?
Zn6 N22 C61 C62 164(4) . . . . ?
N22 C61 C62 C58 2(7) . . . . ?
C59 C58 C62 C61 -7(6) . . . . ?
C55 C58 C62 C61 -178(4) . . . . ?
N21 C56 C63 C67 4(6) . . . . ?
N20 C56 C63 C67 179(3) . . . . ?
N21 C56 C63 C64 175(4) . . . . ?
N20 C56 C63 C64 -9(5) . . . . ?
C67 C63 C64 C65 -7(5) . . . . ?
C56 C63 C64 C65 -179(4) . . . . ?
C63 C64 C65 N23 7(6) . . . . ?
C66 N23 C65 C64 -7(6) . . . . ?
Zn5 N23 C65 C64 175(3) 4_565 . . . ?
Zn5B N23 C65 C64 -168(3) 4_565 . . . ?
C65 N23 C66 C67 8(6) . . . . ?
Zn5 N23 C66 C67 -175(3) 4_565 . . . ?
Zn5B N23 C66 C67 173(4) 4_565 . . . ?
N23 C66 C67 C63 -9(6) . . . . ?
C56 C63 C67 C66 -180(4) . . . . ?
C64 C63 C67 C66 8(6) . . . . ?
N21 C57 C68 C72 174(4) . . . . ?
N19 C57 C68 C72 -8(5) . . . . ?
N21 C57 C68 C69 3(6) . . . . ?
N19 C57 C68 C69 -179(3) . . . . ?
C72 C68 C69 C70 11(6) . . . . ?
C57 C68 C69 C70 -178(3) . . . . ?
C71 N24 C70 C69 -1(6) . . . . ?
Zn1 N24 C70 C69 -175(3) 1_455 . . . ?
Zn1B N24 C70 C69 -164(3) 1_455 . . . ?
C68 C69 C70 N24 -7(6) . . . . ?
C70 N24 C71 C72 5(6) . . . . ?
Zn1 N24 C71 C72 179(3) 1_455 . . . ?
Zn1B N24 C71 C72 159(4) 1_455 . . . ?
N24 C71 C72 C68 0(7) . . . . ?
C69 C68 C72 C71 -8(6) . . . . ?
C57 C68 C72 C71 -179(4) . . . . ?

_refine_diff_density_max         2.230
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.317



