# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_ds_znbr_ferr
_database_code_depnum_ccdc_archive 'CCDC 1539650'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-05-02 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         
'C36 H24 Br6 N12 Zn3, 0.232(C12 H10 N2 O4), C10 H10 Fe, 2.918(C6 H12)'
_chemical_formula_sum            'C66.31 H71.37 Br6 Fe N12.46 O0.93 Zn3'
_chemical_formula_weight         1789.18

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'
Fe Fe 0.3463 0.8444 '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'
Br Br -0.2901 2.4595 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.1904(4)
_cell_length_b                   14.67836(15)
_cell_length_c                   30.1683(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.7441(13)
_cell_angle_gamma                90
_cell_volume                     14823.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    22330
_cell_measurement_theta_min      2.8900
_cell_measurement_theta_max      25.4900

_exptl_crystal_description       'thick plate'
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             7119
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.434
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.36874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '180 images, ΔΦ 1.1° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52210
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.775
_diffrn_reflns_theta_max         25.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13771
_reflns_number_gt                11065
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0771P)²+64.8705P] 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         13771
_refine_ls_number_parameters     913
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.058
_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 0.37464(2) -0.11103(4) 0.45025(2) 0.03693(15) Uani 1 1 d . . . . .
Br2 Br 0.38822(19) -0.2472(5) 0.4154(3) 0.0576(12) Uani 0.67(7) 1 d . . P A 1
Br3 Br 0.35804(2) -0.09827(5) 0.52070(2) 0.06305(19) Uani 1 1 d . . . . .
Br2B Br 0.3856(6) -0.2523(11) 0.4210(9) 0.071(3) Uani 0.33(7) 1 d . . P A 2
Zn4 Zn 0.1733(3) 0.6467(7) 0.2676(3) 0.0341(9) Uani 0.44(2) 1 d . . P B 1
Br5 Br 0.13003(18) 0.6586(5) 0.1966(2) 0.0492(10) Uani 0.44(2) 1 d . . P B 1
Br6 Br 0.22931(16) 0.7393(3) 0.28906(15) 0.0456(10) Uani 0.44(2) 1 d . . P B 1
Zn4B Zn 0.1811(3) 0.6464(6) 0.2770(4) 0.0487(13) Uani 0.56(2) 1 d . . P B 4
Br5B Br 0.1397(4) 0.6681(5) 0.2057(4) 0.0820(16) Uani 0.56(2) 1 d . . P B 4
Br6B Br 0.2390(3) 0.7317(4) 0.3027(5) 0.085(2) Uani 0.56(2) 1 d . . P B 4
Zn7 Zn 0.08078(2) -0.13589(3) 0.09426(2) 0.03366(14) Uani 1 1 d . . . . .
Br8 Br 0.11503(2) -0.24482(3) 0.06083(2) 0.05219(16) Uani 1 1 d . . . . .
Br9 Br 0.02886(2) -0.15721(4) 0.13308(2) 0.05471(16) Uani 1 1 d . . . . .
N10 N 0.33129(11) -0.0438(3) 0.40435(13) 0.0360(9) Uani 1 1 d . . . . .
C11 C 0.32794(14) 0.0464(3) 0.40596(16) 0.0386(11) Uani 1 1 d . . . . .
H11 H 0.3458 0.0789 0.4288 0.046 Uiso 1 1 calc R U . . .
C12 C 0.29979(14) 0.0946(3) 0.37607(16) 0.0389(11) Uani 1 1 d . . . . .
H12 H 0.2987 0.1591 0.3779 0.047 Uiso 1 1 calc R U . . .
C13 C 0.27315(13) 0.0480(3) 0.34337(15) 0.0296(9) Uani 1 1 d . . . . .
C14 C 0.27618(16) -0.0463(3) 0.34215(18) 0.0460(13) Uani 1 1 d . . . . .
H14 H 0.2581 -0.0806 0.3203 0.055 Uiso 1 1 calc R U . . .
C15 C 0.30550(15) -0.0893(3) 0.37276(19) 0.0472(14) Uani 1 1 d . . . . .
H15 H 0.3076 -0.1538 0.3715 0.057 Uiso 1 1 calc R U . . .
C16 C 0.24264(13) 0.0959(3) 0.30907(15) 0.0292(9) Uani 1 1 d . . . . .
N17 N 0.23750(11) 0.1851(2) 0.31414(12) 0.0317(8) Uani 1 1 d . . . . .
C18 C 0.20921(14) 0.2223(3) 0.28236(15) 0.0326(10) Uani 1 1 d . . . . .
N19 N 0.18594(11) 0.1765(2) 0.24860(13) 0.0324(8) Uani 1 1 d . . . . .
C20 C 0.19457(13) 0.0888(3) 0.24632(15) 0.0299(9) Uani 1 1 d . . . . .
N21 N 0.22329(11) 0.0446(2) 0.27532(12) 0.0305(8) Uani 1 1 d . . . . .
C22 C 0.20267(14) 0.3224(3) 0.28238(16) 0.0342(10) Uani 1 1 d . . . . .
C23 C 0.22504(15) 0.3795(3) 0.31366(17) 0.0385(11) Uani 1 1 d . . . . .
H23 H 0.2451 0.3555 0.3373 0.046 Uiso 1 1 calc R U . . .
C24 C 0.21813(16) 0.4720(3) 0.31050(18) 0.0423(12) Uani 1 1 d . . . . .
H24 H 0.2336 0.5110 0.3324 0.051 Uiso 1 1 calc R U . . .
N25 N 0.19033(13) 0.5088(3) 0.27750(15) 0.0417(10) Uani 1 1 d . . . . .
C26 C 0.16909(19) 0.4535(4) 0.2477(2) 0.0591(16) Uani 1 1 d . . . . .
H26 H 0.1492 0.4791 0.2244 0.071 Uiso 1 1 calc R U . . .
C27 C 0.17413(18) 0.3612(3) 0.2484(2) 0.0587(17) Uani 1 1 d . . . . .
H27 H 0.1582 0.3241 0.2259 0.070 Uiso 1 1 calc R U . . .
C28 C 0.17113(13) 0.0362(3) 0.20758(15) 0.0306(9) Uani 1 1 d . . . . .
C29 C 0.17546(14) -0.0571(3) 0.20376(16) 0.0359(11) Uani 1 1 d . . . . .
H29 H 0.1950 -0.0893 0.2249 0.043 Uiso 1 1 calc R U . . .
C30 C 0.15087(14) -0.1026(3) 0.16868(16) 0.0386(11) Uani 1 1 d . . . . .
H30 H 0.1538 -0.1667 0.1663 0.046 Uiso 1 1 calc R U . . .
N31 N 0.12335(12) -0.0603(2) 0.13822(13) 0.0351(9) Uani 1 1 d . . . . .
C32 C 0.12036(17) 0.0300(3) 0.14088(19) 0.0521(15) Uani 1 1 d . . . . .
H32 H 0.1014 0.0609 0.1185 0.063 Uiso 1 1 calc R U . . .
C33 C 0.14385(17) 0.0801(3) 0.17508(19) 0.0527(15) Uani 1 1 d . . . . .
H33 H 0.1411 0.1445 0.1760 0.063 Uiso 1 1 calc R U . . .
N34 N 0.06164(11) -0.0365(2) 0.04546(12) 0.0310(8) Uani 1 1 d . . . . .
C35 C 0.03554(13) 0.0280(3) 0.05211(16) 0.0338(10) Uani 1 1 d . . . . .
H35 H 0.0211 0.0196 0.0756 0.041 Uiso 1 1 calc R U . . .
C36 C 0.02898(12) 0.1057(3) 0.02611(15) 0.0322(10) Uani 1 1 d . . . . .
H36 H 0.0105 0.1504 0.0318 0.039 Uiso 1 1 calc R U . . .
C37 C 0.04975(12) 0.1179(3) -0.00869(14) 0.0291(9) Uani 1 1 d . . . . .
C38 C 0.07509(14) 0.0486(3) -0.01694(16) 0.0354(10) Uani 1 1 d . . . . .
H38 H 0.0886 0.0528 -0.0415 0.043 Uiso 1 1 calc R U . . .
C39 C 0.08027(13) -0.0264(3) 0.01131(16) 0.0350(10) Uani 1 1 d . . . . .
H39 H 0.0980 -0.0730 0.0060 0.042 Uiso 1 1 calc R U . . .
C40 C 0.04571(12) 0.2021(3) -0.03594(15) 0.0292(9) Uani 1 1 d . . . . .
N41 N 0.01838(10) 0.2628(2) -0.02929(12) 0.0295(8) Uani 1 1 d . . . . .
C42 C 0.01457(12) 0.3346(3) -0.05689(15) 0.0291(9) Uani 1 1 d . . . . .
N43 N 0.03636(11) 0.3507(3) -0.08793(13) 0.0327(8) Uani 1 1 d . . . . .
C44 C 0.06448(12) 0.2886(3) -0.08979(16) 0.0311(9) Uani 1 1 d . . . . .
N45 N 0.06982(10) 0.2115(2) -0.06502(13) 0.0312(8) Uani 1 1 d . . . . .
C46 C -0.01738(13) 0.4015(3) -0.05371(16) 0.0311(9) Uani 1 1 d . . . . .
C47 C -0.03424(14) 0.4059(3) -0.01652(16) 0.0358(10) Uani 1 1 d . . . . .
H47 H -0.0257 0.3658 0.0083 0.043 Uiso 1 1 calc R U . . .
C48 C -0.06378(13) 0.4687(3) -0.01530(16) 0.0341(10) Uani 1 1 d . . . . .
H48 H -0.0749 0.4720 0.0111 0.041 Uiso 1 1 calc R U . . .
N49 N -0.07748(11) 0.5252(3) -0.04928(14) 0.0359(9) Uani 1 1 d . . . . .
C50 C -0.06087(19) 0.5204(4) -0.0857(2) 0.0612(17) Uani 1 1 d . . . . .
H50 H -0.0702 0.5606 -0.1102 0.073 Uiso 1 1 calc R U . . .
C51 C -0.03115(18) 0.4605(4) -0.0893(2) 0.0566(15) Uani 1 1 d . . . . .
H51 H -0.0201 0.4593 -0.1157 0.068 Uiso 1 1 calc R U . . .
C52 C 0.09166(13) 0.3047(3) -0.12129(16) 0.0340(10) Uani 1 1 d . . . . .
C53 C 0.12721(16) 0.2590(4) -0.1168(2) 0.0472(13) Uani 1 1 d . . . . .
H53 H 0.1347 0.2153 -0.0933 0.057 Uiso 1 1 calc R U . . .
C54 C 0.15208(16) 0.2767(4) -0.1465(2) 0.0503(13) Uani 1 1 d . . . . .
H54 H 0.1768 0.2452 -0.1427 0.060 Uiso 1 1 calc R U . . .
N55 N 0.14266(13) 0.3364(3) -0.18029(16) 0.0462(11) Uani 1 1 d . . . . .
C56 C 0.1086(2) 0.3808(4) -0.1841(2) 0.0662(19) Uani 1 1 d . . . . .
H56 H 0.1017 0.4239 -0.2079 0.079 Uiso 1 1 calc R U . . .
C57 C 0.08249(18) 0.3678(4) -0.1554(2) 0.0619(17) Uani 1 1 d . . . . .
H57 H 0.0585 0.4021 -0.1592 0.074 Uiso 1 1 calc R U . . .
Fe61 Fe 0.22037(3) 0.06884(10) 1.02332(4) 0.0942(5) Uani 1 1 d . . . . .
C62 C 0.2065(3) 0.0809(8) 1.0854(3) 0.098(3) Uani 1 1 d . . . . .
H62 H 0.1830 0.1073 1.0921 0.117 Uiso 1 1 calc R U . . .
C63 C 0.2414(3) 0.1255(10) 1.0839(3) 0.131(5) Uani 1 1 d . . . . .
H63 H 0.2461 0.1889 1.0888 0.157 Uiso 1 1 calc R U . . .
C64 C 0.2686(3) 0.0627(16) 1.0741(4) 0.173(10) Uani 1 1 d . . . . .
H64 H 0.2952 0.0755 1.0712 0.208 Uiso 1 1 calc R U . . .
C65 C 0.2512(5) -0.0181(13) 1.0693(4) 0.173(9) Uani 1 1 d . . . . .
H65 H 0.2637 -0.0729 1.0629 0.208 Uiso 1 1 calc R U . . .
C66 C 0.2119(3) -0.0115(8) 1.0752(3) 0.109(3) Uani 1 1 d . . . . .
H66 H 0.1928 -0.0591 1.0729 0.130 Uiso 1 1 calc R U . . .
C67 C 0.17461(19) 0.1203(6) 0.9761(3) 0.085(3) Uani 1 1 d . . . . .
H67 H 0.1504 0.1450 0.9819 0.102 Uiso 1 1 calc R U . . .
C68 C 0.2103(2) 0.1717(8) 0.9760(3) 0.110(4) Uani 1 1 d . . . . .
H68 H 0.2143 0.2350 0.9816 0.132 Uiso 1 1 calc R U . . .
C69 C 0.2378(3) 0.1093(13) 0.9660(4) 0.143(6) Uani 1 1 d . . . . .
H69 H 0.2644 0.1232 0.9636 0.172 Uiso 1 1 calc R U . . .
C70 C 0.2206(3) 0.0243(11) 0.9600(3) 0.127(5) Uani 1 1 d . . . . .
H70 H 0.2333 -0.0295 0.9526 0.153 Uiso 1 1 calc R U . . .
C71 C 0.1805(2) 0.0300(7) 0.9667(3) 0.090(3) Uani 1 1 d . . . . .
H71 H 0.1618 -0.0183 0.9650 0.108 Uiso 1 1 calc R U . . .
C81 C 0.1241(6) 0.0742(12) 0.7958(7) 0.265(15) Uani 1 1 d D . . . .
H81A H 0.1473 0.0783 0.7809 0.318 Uiso 1 1 calc R U . . .
H81B H 0.1205 0.1338 0.8097 0.318 Uiso 1 1 calc R U . . .
C82 C 0.1308(6) -0.0005(16) 0.8317(8) 0.277(13) Uani 1 1 d D . . . .
H82A H 0.1311 -0.0611 0.8174 0.333 Uiso 1 1 calc R U . . .
H82B H 0.1566 0.0087 0.8531 0.333 Uiso 1 1 calc R U . . .
C83 C 0.0974(8) 0.0060(13) 0.8556(5) 0.44(3) Uani 1 1 d D . . . .
H83A H 0.0960 0.0681 0.8680 0.525 Uiso 1 1 calc R U . . .
H83B H 0.1010 -0.0382 0.8809 0.525 Uiso 1 1 calc R U . . .
C84 C 0.0587(6) -0.0155(17) 0.8207(8) 0.48(3) Uani 1 1 d D . . . .
H84A H 0.0615 -0.0728 0.8043 0.579 Uiso 1 1 calc R U . . .
H84B H 0.0356 -0.0210 0.8356 0.579 Uiso 1 1 calc R U . . .
C85 C 0.0541(5) 0.0643(17) 0.7894(10) 0.35(2) Uani 1 1 d D . . . .
H85A H 0.0598 0.1221 0.8064 0.418 Uiso 1 1 calc R U . . .
H85B H 0.0268 0.0670 0.7706 0.418 Uiso 1 1 calc R U . . .
C86 C 0.0850(7) 0.047(2) 0.7601(6) 0.52(4) Uani 1 1 d D . . . .
H86A H 0.0807 0.0863 0.7330 0.625 Uiso 1 1 calc R U . . .
H86B H 0.0854 -0.0179 0.7509 0.625 Uiso 1 1 calc R U . . .
C91 C 0.5050(11) 1.266(3) 0.8686(12) 0.447(18) Uani 0.93(2) 1 d D U P . .
H91A H 0.5331 1.2782 0.8665 0.537 Uiso 0.93(2) 1 calc R U P . .
H91B H 0.5041 1.2574 0.9009 0.537 Uiso 0.93(2) 1 calc R U P . .
C92 C 0.4791(13) 1.348(2) 0.8498(15) 0.452(18) Uani 0.93(2) 1 d D U P . .
H92A H 0.4552 1.3487 0.8636 0.542 Uiso 0.93(2) 1 calc R U P . .
H92B H 0.4943 1.4045 0.8590 0.542 Uiso 0.93(2) 1 calc R U P . .
C93 C 0.4657(13) 1.348(3) 0.7992(16) 0.463(18) Uani 0.93(2) 1 d D U P . .
H93A H 0.4895 1.3493 0.7852 0.556 Uiso 0.93(2) 1 calc R U P . .
H93B H 0.4500 1.4036 0.7898 0.556 Uiso 0.93(2) 1 calc R U P . .
C94 C 0.4406(11) 1.266(3) 0.7813(11) 0.450(18) Uani 0.93(2) 1 d D U P . .
H94A H 0.4120 1.2817 0.7767 0.540 Uiso 0.93(2) 1 calc R U P . .
H94B H 0.4463 1.2478 0.7516 0.540 Uiso 0.93(2) 1 calc R U P . .
C95 C 0.4492(12) 1.186(3) 0.8136(15) 0.429(18) Uani 0.93(2) 1 d D U P . .
H95A H 0.4299 1.1873 0.8340 0.514 Uiso 0.93(2) 1 calc R U P . .
H95B H 0.4442 1.1286 0.7957 0.514 Uiso 0.93(2) 1 calc R U P . .
C96 C 0.4900(13) 1.181(2) 0.8418(14) 0.436(18) Uani 0.93(2) 1 d D U P . .
H96A H 0.5087 1.1665 0.8218 0.523 Uiso 0.93(2) 1 calc R U P . .
H96B H 0.4909 1.1300 0.8634 0.523 Uiso 0.93(2) 1 calc R U P . .
C101 C 0.2825(6) 0.7832(18) 0.9808(9) 0.125(10) Uani 0.429(15) 1 d D . P . .
H10A H 0.3012 0.7757 0.9600 0.150 Uiso 0.429(15) 1 calc R U P . .
H10B H 0.2879 0.8428 0.9962 0.150 Uiso 0.429(15) 1 calc R U P . .
C102 C 0.2398(7) 0.7805(17) 0.9542(6) 0.132(11) Uani 0.429(15) 1 d D . P . .
H10C H 0.2354 0.8309 0.9320 0.158 Uiso 0.429(15) 1 calc R U P . .
H10D H 0.2349 0.7222 0.9375 0.158 Uiso 0.429(15) 1 calc R U P . .
C103 C 0.2114(7) 0.7894(17) 0.9860(9) 0.137(13) Uani 0.429(15) 1 d D . P . .
H10E H 0.2156 0.8489 1.0016 0.164 Uiso 0.429(15) 1 calc R U P . .
H10F H 0.1836 0.7873 0.9685 0.164 Uiso 0.429(15) 1 calc R U P . .
C111 C 1.0026(4) 0.4522(8) 0.7316(6) 0.102(5) Uani 0.464(7) 1 d G U P C 5
H111 H 1.0051 0.5109 0.7193 0.123 Uiso 0.464(7) 1 calc R U P C 5
C112 C 1.0237(4) 0.3790(10) 0.7191(5) 0.098(6) Uani 0.464(7) 1 d G U P C 5
H112 H 1.0407 0.3876 0.6982 0.118 Uiso 0.464(7) 1 calc R U P C 5
C113 C 1.0200(4) 0.2931(8) 0.7372(7) 0.084(5) Uani 0.464(7) 1 d G U P C 5
H503 H 1.0344 0.2430 0.7287 0.101 Uiso 0.464(7) 1 calc R U P C 5
C114 C 0.9951(5) 0.2805(7) 0.7679(7) 0.089(5) Uani 0.464(7) 1 d G U P C 5
H114 H 0.9925 0.2218 0.7803 0.106 Uiso 0.464(7) 1 calc R U P C 5
C115 C 0.9740(4) 0.3537(10) 0.7804(5) 0.089(5) Uani 0.464(7) 1 d G U P C 5
H115 H 0.9570 0.3451 0.8014 0.107 Uiso 0.464(7) 1 calc R U P C 5
C116 C 0.9777(4) 0.4396(8) 0.7623(6) 0.101(5) Uani 0.464(7) 1 d DG U P C 5
N117 N 0.9596(5) 0.5244(15) 0.7710(5) 0.141(6) Uani 0.464(7) 1 d D U P C 5
O118 O 0.9367(6) 0.5216(16) 0.8007(7) 0.164(7) Uani 0.464(7) 1 d D U P C 5
O119 O 0.9686(9) 0.5956(14) 0.7477(9) 0.238(11) Uani 0.464(7) 1 d D U P C 5
C121 C 0.1554(5) 0.7342(15) 0.8815(7) 0.203(7) Uani 0.774(12) 1 d D U P . .
H12A H 0.1834 0.7303 0.8776 0.244 Uiso 0.774(12) 1 calc R U P . .
H12B H 0.1420 0.7854 0.8630 0.244 Uiso 0.774(12) 1 calc R U P . .
C122 C 0.1533(7) 0.7456(15) 0.9321(8) 0.229(8) Uani 0.774(12) 1 d D U P . .
H12C H 0.1800 0.7572 0.9512 0.275 Uiso 0.774(12) 1 calc R U P . .
H12D H 0.1349 0.7953 0.9364 0.275 Uiso 0.774(12) 1 calc R U P . .
C123 C 0.1375(5) 0.6546(14) 0.9416(6) 0.187(7) Uani 0.774(12) 1 d D U P . .
H12E H 0.1419 0.6434 0.9746 0.224 Uiso 0.774(12) 1 calc R U P . .
H12F H 0.1505 0.6055 0.9274 0.224 Uiso 0.774(12) 1 calc R U P . .
C124 C 0.0915(5) 0.6593(16) 0.9202(5) 0.199(7) Uani 0.774(12) 1 d D U P . .
H12G H 0.0783 0.5996 0.9217 0.239 Uiso 0.774(12) 1 calc R U P . .
H12H H 0.0778 0.7062 0.9351 0.239 Uiso 0.774(12) 1 calc R U P . .
C125 C 0.0925(2) 0.6849(5) 0.8725(2) 0.053(2) Uani 0.774(12) 1 d D U P . .
H12I H 0.0935 0.7517 0.8685 0.064 Uiso 0.774(12) 1 calc R U P . .
H12J H 0.0695 0.6595 0.8507 0.064 Uiso 0.774(12) 1 calc R U P . .
C126 C 0.1320(5) 0.6392(13) 0.8679(6) 0.177(6) Uani 0.774(12) 1 d D U P . .
H12K H 0.1324 0.6185 0.8368 0.212 Uiso 0.774(12) 1 calc R U P . .
H12L H 0.1404 0.5896 0.8900 0.212 Uiso 0.774(12) 1 calc R U P . .


_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 2.062(4) . ?
Zn1 N49 2.063(4) 8_556 ?
Zn1 Br2B 2.314(13) . ?
Zn1 Br3 2.3162(9) . ?
Zn1 Br2 2.349(5) . ?
Zn4 N55 2.075(12) 6_566 ?
Zn4 N25 2.111(11) . ?
Zn4 Br6 2.329(10) . ?
Zn4 Br5 2.348(7) . ?
Zn4B N55 2.036(10) 6_566 ?
Zn4B N25 2.044(9) . ?
Zn4B Br6B 2.335(8) . ?
Zn4B Br5B 2.343(6) . ?
Zn7 N31 2.079(4) . ?
Zn7 N34 2.081(4) . ?
Zn7 Br8 2.3293(8) . ?
Zn7 Br9 2.3385(8) . ?
N10 C11 1.331(6) . ?
N10 C15 1.338(6) . ?
C11 C12 1.373(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(6) . ?
C13 C16 1.488(6) . ?
C14 C15 1.371(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N21 1.329(5) . ?
C16 N17 1.334(6) . ?
N17 C18 1.332(6) . ?
C18 N19 1.339(6) . ?
C18 C22 1.486(6) . ?
N19 C20 1.326(6) . ?
C20 N21 1.342(5) . ?
C20 C28 1.491(6) . ?
C22 C23 1.373(6) . ?
C22 C27 1.385(7) . ?
C23 C24 1.378(7) . ?
C23 H23 0.9500 . ?
C24 N25 1.342(7) . ?
C24 H24 0.9500 . ?
N25 C26 1.315(7) . ?
C26 C27 1.365(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.369(6) . ?
C28 C29 1.385(6) . ?
C29 C30 1.382(6) . ?
C29 H29 0.9500 . ?
C30 N31 1.328(6) . ?
C30 H30 0.9500 . ?
N31 C32 1.333(6) . ?
C32 C33 1.384(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
N34 C39 1.325(6) . ?
N34 C35 1.344(6) . ?
C35 C36 1.376(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(6) . ?
C37 C40 1.475(6) . ?
C38 C39 1.382(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 N45 1.327(6) . ?
C40 N41 1.336(6) . ?
N41 C42 1.333(6) . ?
C42 N43 1.331(6) . ?
C42 C46 1.487(6) . ?
N43 C44 1.335(6) . ?
C44 N45 1.348(6) . ?
C44 C52 1.477(7) . ?
C46 C47 1.363(7) . ?
C46 C51 1.384(7) . ?
C47 C48 1.374(6) . ?
C47 H47 0.9500 . ?
C48 N49 1.327(6) . ?
C48 H48 0.9500 . ?
N49 C50 1.337(7) . ?
N49 Zn1 2.063(4) 8_455 ?
C50 C51 1.365(8) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.371(7) . ?
C52 C57 1.373(7) . ?
C53 C54 1.380(8) . ?
C53 H53 0.9500 . ?
C54 N55 1.334(7) . ?
C54 H54 0.9500 . ?
N55 C56 1.320(7) . ?
N55 Zn4B 2.036(10) 6_565 ?
N55 Zn4 2.075(12) 6_565 ?
C56 C57 1.376(8) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C62 C63 1.369(13) . ?
C62 C66 1.411(15) . ?
C62 H62 0.9500 . ?
C63 C64 1.38(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.32(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.394(17) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C71 1.378(13) . ?
C67 C68 1.436(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.388(17) . ?
C68 H68 0.9500 . ?
C69 C70 1.375(19) . ?
C69 H69 0.9500 . ?
C70 C71 1.429(13) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C81 C82 1.523(14) . ?
C81 C86 1.589(15) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.472(14) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.545(15) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.494(13) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.530(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C91 C96 1.522(18) . ?
C91 C92 1.527(18) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.503(19) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.514(18) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.516(18) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.480(19) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C101 C103 1.45(3) 7_567 ?
C101 C102 1.516(18) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.501(17) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C101 1.45(3) 7_567 ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C111 H111 0.9500 . ?
C112 C113 1.3900 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 H503 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 N117 1.44(3) . ?
N117 O118 1.306(19) . ?
N117 O119 1.33(2) . ?
C121 C122 1.551(16) . ?
C121 C126 1.620(16) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.492(16) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 C124 1.575(16) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C124 C125 1.495(13) . ?
C124 H12G 0.9900 . ?
C124 H12H 0.9900 . ?
C125 C126 1.537(13) . ?
C125 H12I 0.9900 . ?
C125 H12J 0.9900 . ?
C126 H12K 0.9900 . ?
C126 H12L 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Zn1 N49 99.98(15) . 8_556 ?
N10 Zn1 Br2B 108.9(4) . . ?
N49 Zn1 Br2B 111.1(7) 8_556 . ?
N10 Zn1 Br3 107.49(12) . . ?
N49 Zn1 Br3 106.65(12) 8_556 . ?
Br2B Zn1 Br3 120.7(9) . . ?
N10 Zn1 Br2 106.7(2) . . ?
N49 Zn1 Br2 107.1(3) 8_556 . ?
Br3 Zn1 Br2 126.0(3) . . ?
N55 Zn4 N25 100.0(5) 6_566 . ?
N55 Zn4 Br6 103.5(4) 6_566 . ?
N25 Zn4 Br6 109.5(4) . . ?
N55 Zn4 Br5 111.1(5) 6_566 . ?
N25 Zn4 Br5 107.7(4) . . ?
Br6 Zn4 Br5 122.7(5) . . ?
N55 Zn4B N25 103.6(4) 6_566 . ?
N55 Zn4B Br6B 109.6(4) 6_566 . ?
N25 Zn4B Br6B 114.1(4) . . ?
N55 Zn4B Br5B 102.5(4) 6_566 . ?
N25 Zn4B Br5B 101.8(4) . . ?
Br6B Zn4B Br5B 123.0(4) . . ?
N31 Zn7 N34 98.97(14) . . ?
N31 Zn7 Br8 107.11(12) . . ?
N34 Zn7 Br8 106.75(11) . . ?
N31 Zn7 Br9 104.84(12) . . ?
N34 Zn7 Br9 106.65(11) . . ?
Br8 Zn7 Br9 128.67(3) . . ?
C11 N10 C15 118.3(4) . . ?
C11 N10 Zn1 120.5(3) . . ?
C15 N10 Zn1 121.3(3) . . ?
N10 C11 C12 122.8(4) . . ?
N10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 118.1(4) . . ?
C12 C13 C16 122.0(4) . . ?
C14 C13 C16 119.9(4) . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N10 C15 C14 122.4(4) . . ?
N10 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N21 C16 N17 126.0(4) . . ?
N21 C16 C13 115.7(4) . . ?
N17 C16 C13 118.3(4) . . ?
C18 N17 C16 114.4(4) . . ?
N17 C18 N19 125.0(4) . . ?
N17 C18 C22 119.4(4) . . ?
N19 C18 C22 115.5(4) . . ?
C20 N19 C18 115.0(4) . . ?
N19 C20 N21 125.2(4) . . ?
N19 C20 C28 117.0(4) . . ?
N21 C20 C28 117.8(4) . . ?
C16 N21 C20 114.2(4) . . ?
C23 C22 C27 117.8(4) . . ?
C23 C22 C18 122.8(4) . . ?
C27 C22 C18 119.3(4) . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
N25 C24 C23 122.2(5) . . ?
N25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 N25 C24 117.9(4) . . ?
C26 N25 Zn4B 122.8(5) . . ?
C24 N25 Zn4B 119.2(5) . . ?
C26 N25 Zn4 113.4(4) . . ?
C24 N25 Zn4 128.6(4) . . ?
N25 C26 C27 123.5(5) . . ?
N25 C26 H26 118.3 . . ?
C27 C26 H26 118.3 . . ?
C26 C27 C22 119.2(5) . . ?
C26 C27 H27 120.4 . . ?
C22 C27 H27 120.4 . . ?
C33 C28 C29 118.3(4) . . ?
C33 C28 C20 119.8(4) . . ?
C29 C28 C20 121.9(4) . . ?
C30 C29 C28 118.9(4) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
N31 C30 C29 122.6(4) . . ?
N31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 N31 C32 118.4(4) . . ?
C30 N31 Zn7 119.8(3) . . ?
C32 N31 Zn7 121.1(3) . . ?
N31 C32 C33 122.3(4) . . ?
N31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C28 C33 C32 119.4(4) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C39 N34 C35 118.4(4) . . ?
C39 N34 Zn7 119.8(3) . . ?
C35 N34 Zn7 120.7(3) . . ?
N34 C35 C36 122.3(4) . . ?
N34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C37 119.2(4) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C36 C37 C38 118.1(4) . . ?
C36 C37 C40 121.6(4) . . ?
C38 C37 C40 120.2(4) . . ?
C39 C38 C37 118.6(5) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
N34 C39 C38 123.2(4) . . ?
N34 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
N45 C40 N41 125.3(4) . . ?
N45 C40 C37 117.1(4) . . ?
N41 C40 C37 117.6(4) . . ?
C42 N41 C40 114.6(4) . . ?
N43 C42 N41 125.6(4) . . ?
N43 C42 C46 116.9(4) . . ?
N41 C42 C46 117.5(4) . . ?
C42 N43 C44 114.8(4) . . ?
N43 C44 N45 124.6(4) . . ?
N43 C44 C52 118.0(4) . . ?
N45 C44 C52 117.3(4) . . ?
C40 N45 C44 114.9(4) . . ?
C47 C46 C51 118.3(4) . . ?
C47 C46 C42 121.6(4) . . ?
C51 C46 C42 120.1(4) . . ?
C46 C47 C48 119.3(4) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
N49 C48 C47 123.0(5) . . ?
N49 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
C48 N49 C50 117.3(4) . . ?
C48 N49 Zn1 122.8(3) . 8_455 ?
C50 N49 Zn1 119.7(3) . 8_455 ?
N49 C50 C51 123.2(5) . . ?
N49 C50 H50 118.4 . . ?
C51 C50 H50 118.4 . . ?
C50 C51 C46 118.8(5) . . ?
C50 C51 H51 120.6 . . ?
C46 C51 H51 120.6 . . ?
C53 C52 C57 117.9(5) . . ?
C53 C52 C44 121.2(4) . . ?
C57 C52 C44 120.9(4) . . ?
C52 C53 C54 119.6(5) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
N55 C54 C53 122.4(5) . . ?
N55 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
C56 N55 C54 117.5(5) . . ?
C56 N55 Zn4B 123.9(5) . 6_565 ?
C54 N55 Zn4B 118.6(5) . 6_565 ?
C56 N55 Zn4 116.7(5) . 6_565 ?
C54 N55 Zn4 125.3(4) . 6_565 ?
N55 C56 C57 123.4(5) . . ?
N55 C56 H56 118.3 . . ?
C57 C56 H56 118.3 . . ?
C52 C57 C56 119.1(5) . . ?
C52 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C63 C62 C66 107.5(10) . . ?
C63 C62 H62 126.3 . . ?
C66 C62 H62 126.3 . . ?
C62 C63 C64 108.4(13) . . ?
C62 C63 H63 125.8 . . ?
C64 C63 H63 125.8 . . ?
C65 C64 C63 108.3(11) . . ?
C65 C64 H64 125.8 . . ?
C63 C64 H64 125.8 . . ?
C64 C65 C66 110.3(14) . . ?
C64 C65 H65 124.8 . . ?
C66 C65 H65 124.8 . . ?
C65 C66 C62 105.5(12) . . ?
C65 C66 H66 127.3 . . ?
C62 C66 H66 127.3 . . ?
C71 C67 C68 110.2(9) . . ?
C71 C67 H67 124.9 . . ?
C68 C67 H67 124.9 . . ?
C69 C68 C67 105.5(11) . . ?
C69 C68 H68 127.2 . . ?
C67 C68 H68 127.2 . . ?
C70 C69 C68 109.7(9) . . ?
C70 C69 H69 125.2 . . ?
C68 C69 H69 125.2 . . ?
C69 C70 C71 109.0(11) . . ?
C69 C70 H70 125.5 . . ?
C71 C70 H70 125.5 . . ?
C67 C71 C70 105.6(10) . . ?
C67 C71 H71 127.2 . . ?
C70 C71 H71 127.2 . . ?
C82 C81 C86 106.4(13) . . ?
C82 C81 H81A 110.4 . . ?
C86 C81 H81A 110.4 . . ?
C82 C81 H81B 110.4 . . ?
C86 C81 H81B 110.4 . . ?
H81A C81 H81B 108.6 . . ?
C83 C82 C81 106.4(11) . . ?
C83 C82 H82A 110.5 . . ?
C81 C82 H82A 110.5 . . ?
C83 C82 H82B 110.5 . . ?
C81 C82 H82B 110.5 . . ?
H82A C82 H82B 108.6 . . ?
C82 C83 C84 107.1(11) . . ?
C82 C83 H83A 110.3 . . ?
C84 C83 H83A 110.3 . . ?
C82 C83 H83B 110.3 . . ?
C84 C83 H83B 110.3 . . ?
H83A C83 H83B 108.5 . . ?
C85 C84 C83 103.7(10) . . ?
C85 C84 H84A 111.0 . . ?
C83 C84 H84A 111.0 . . ?
C85 C84 H84B 111.0 . . ?
C83 C84 H84B 111.0 . . ?
H84A C84 H84B 109.0 . . ?
C84 C85 C86 103.6(9) . . ?
C84 C85 H85A 111.0 . . ?
C86 C85 H85A 111.0 . . ?
C84 C85 H85B 111.0 . . ?
C86 C85 H85B 111.0 . . ?
H85A C85 H85B 109.0 . . ?
C85 C86 C81 98.7(10) . . ?
C85 C86 H86A 112.0 . . ?
C81 C86 H86A 112.0 . . ?
C85 C86 H86B 112.0 . . ?
C81 C86 H86B 112.0 . . ?
H86A C86 H86B 109.7 . . ?
C96 C91 C92 109.8(15) . . ?
C96 C91 H91A 109.7 . . ?
C92 C91 H91A 109.7 . . ?
C96 C91 H91B 109.7 . . ?
C92 C91 H91B 109.7 . . ?
H91A C91 H91B 108.2 . . ?
C93 C92 C91 114.2(19) . . ?
C93 C92 H92A 108.7 . . ?
C91 C92 H92A 108.7 . . ?
C93 C92 H92B 108.7 . . ?
C91 C92 H92B 108.7 . . ?
H92A C92 H92B 107.6 . . ?
C92 C93 C94 113.4(18) . . ?
C92 C93 H93A 108.9 . . ?
C94 C93 H93A 108.9 . . ?
C92 C93 H93B 108.9 . . ?
C94 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
C95 C94 C93 111.5(15) . . ?
C95 C94 H94A 109.3 . . ?
C93 C94 H94A 109.3 . . ?
C95 C94 H94B 109.3 . . ?
C93 C94 H94B 109.3 . . ?
H94A C94 H94B 108.0 . . ?
C96 C95 C94 116.0(18) . . ?
C96 C95 H95A 108.3 . . ?
C94 C95 H95A 108.3 . . ?
C96 C95 H95B 108.3 . . ?
C94 C95 H95B 108.3 . . ?
H95A C95 H95B 107.4 . . ?
C95 C96 C91 116.6(18) . . ?
C95 C96 H96A 108.2 . . ?
C91 C96 H96A 108.2 . . ?
C95 C96 H96B 108.2 . . ?
C91 C96 H96B 108.2 . . ?
H96A C96 H96B 107.3 . . ?
C103 C101 C102 109.4(18) 7_567 . ?
C103 C101 H10A 109.8 7_567 . ?
C102 C101 H10A 109.8 . . ?
C103 C101 H10B 109.8 7_567 . ?
C102 C101 H10B 109.8 . . ?
H10A C101 H10B 108.2 . . ?
C103 C102 C101 109.8(18) . . ?
C103 C102 H10C 109.7 . . ?
C101 C102 H10C 109.7 . . ?
C103 C102 H10D 109.7 . . ?
C101 C102 H10D 109.7 . . ?
H10C C102 H10D 108.2 . . ?
C101 C103 C102 111.0(16) 7_567 . ?
C101 C103 H10E 109.4 7_567 . ?
C102 C103 H10E 109.4 . . ?
C101 C103 H10F 109.4 7_567 . ?
C102 C103 H10F 109.4 . . ?
H10E C103 H10F 108.0 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 H111 120.0 . . ?
C116 C111 H111 120.0 . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H503 120.0 . . ?
C114 C113 H503 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H115 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 N117 129.5(11) . . ?
C111 C116 N117 110.5(11) . . ?
O118 N117 O119 128(3) . . ?
O118 N117 C116 116.0(16) . . ?
O119 N117 C116 115.5(17) . . ?
C122 C121 C126 102.8(11) . . ?
C122 C121 H12A 111.2 . . ?
C126 C121 H12A 111.2 . . ?
C122 C121 H12B 111.2 . . ?
C126 C121 H12B 111.2 . . ?
H12A C121 H12B 109.1 . . ?
C123 C122 C121 100.6(12) . . ?
C123 C122 H12C 111.6 . . ?
C121 C122 H12C 111.6 . . ?
C123 C122 H12D 111.6 . . ?
C121 C122 H12D 111.6 . . ?
H12C C122 H12D 109.4 . . ?
C122 C123 C124 104.6(13) . . ?
C122 C123 H12E 110.8 . . ?
C124 C123 H12E 110.8 . . ?
C122 C123 H12F 110.8 . . ?
C124 C123 H12F 110.8 . . ?
H12E C123 H12F 108.9 . . ?
C125 C124 C123 100.9(10) . . ?
C125 C124 H12G 111.6 . . ?
C123 C124 H12G 111.6 . . ?
C125 C124 H12H 111.6 . . ?
C123 C124 H12H 111.6 . . ?
H12G C124 H12H 109.4 . . ?
C124 C125 C126 99.7(10) . . ?
C124 C125 H12I 111.8 . . ?
C126 C125 H12I 111.8 . . ?
C124 C125 H12J 111.8 . . ?
C126 C125 H12J 111.8 . . ?
H12I C125 H12J 109.5 . . ?
C125 C126 C121 90.0(10) . . ?
C125 C126 H12K 113.6 . . ?
C121 C126 H12K 113.6 . . ?
C125 C126 H12L 113.6 . . ?
C121 C126 H12L 113.6 . . ?
H12K C126 H12L 110.9 . . ?

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
C15 N10 C11 C12 -1.4(8) . . . . ?
Zn1 N10 C11 C12 179.6(4) . . . . ?
N10 C11 C12 C13 1.3(8) . . . . ?
C11 C12 C13 C14 -0.2(8) . . . . ?
C11 C12 C13 C16 -178.2(5) . . . . ?
C12 C13 C14 C15 -0.8(8) . . . . ?
C16 C13 C14 C15 177.3(5) . . . . ?
C11 N10 C15 C14 0.4(9) . . . . ?
Zn1 N10 C15 C14 179.4(5) . . . . ?
C13 C14 C15 N10 0.7(9) . . . . ?
C12 C13 C16 N21 169.6(5) . . . . ?
C14 C13 C16 N21 -8.4(7) . . . . ?
C12 C13 C16 N17 -9.4(7) . . . . ?
C14 C13 C16 N17 172.7(5) . . . . ?
N21 C16 N17 C18 2.2(7) . . . . ?
C13 C16 N17 C18 -179.0(4) . . . . ?
C16 N17 C18 N19 2.7(7) . . . . ?
C16 N17 C18 C22 -175.6(4) . . . . ?
N17 C18 N19 C20 -4.5(7) . . . . ?
C22 C18 N19 C20 173.8(4) . . . . ?
C18 N19 C20 N21 1.8(7) . . . . ?
C18 N19 C20 C28 -176.3(4) . . . . ?
N17 C16 N21 C20 -4.5(7) . . . . ?
C13 C16 N21 C20 176.7(4) . . . . ?
N19 C20 N21 C16 2.3(7) . . . . ?
C28 C20 N21 C16 -179.6(4) . . . . ?
N17 C18 C22 C23 0.9(7) . . . . ?
N19 C18 C22 C23 -177.5(5) . . . . ?
N17 C18 C22 C27 177.9(5) . . . . ?
N19 C18 C22 C27 -0.5(7) . . . . ?
C27 C22 C23 C24 0.6(8) . . . . ?
C18 C22 C23 C24 177.7(5) . . . . ?
C22 C23 C24 N25 -0.5(8) . . . . ?
C23 C24 N25 C26 0.5(8) . . . . ?
C23 C24 N25 Zn4B 178.0(5) . . . . ?
C23 C24 N25 Zn4 177.5(6) . . . . ?
C24 N25 C26 C27 -0.6(10) . . . . ?
Zn4B N25 C26 C27 -178.0(6) . . . . ?
Zn4 N25 C26 C27 -178.0(7) . . . . ?
N25 C26 C27 C22 0.7(11) . . . . ?
C23 C22 C27 C26 -0.7(9) . . . . ?
C18 C22 C27 C26 -177.9(6) . . . . ?
N19 C20 C28 C33 3.7(7) . . . . ?
N21 C20 C28 C33 -174.6(5) . . . . ?
N19 C20 C28 C29 -174.9(5) . . . . ?
N21 C20 C28 C29 6.8(7) . . . . ?
C33 C28 C29 C30 -3.1(8) . . . . ?
C20 C28 C29 C30 175.6(5) . . . . ?
C28 C29 C30 N31 0.5(8) . . . . ?
C29 C30 N31 C32 2.3(8) . . . . ?
C29 C30 N31 Zn7 -168.4(4) . . . . ?
C30 N31 C32 C33 -2.4(9) . . . . ?
Zn7 N31 C32 C33 168.2(5) . . . . ?
C29 C28 C33 C32 3.0(9) . . . . ?
C20 C28 C33 C32 -175.8(5) . . . . ?
N31 C32 C33 C28 -0.2(10) . . . . ?
C39 N34 C35 C36 -3.1(6) . . . . ?
Zn7 N34 C35 C36 165.1(3) . . . . ?
N34 C35 C36 C37 0.6(7) . . . . ?
C35 C36 C37 C38 2.8(6) . . . . ?
C35 C36 C37 C40 -176.4(4) . . . . ?
C36 C37 C38 C39 -3.8(6) . . . . ?
C40 C37 C38 C39 175.5(4) . . . . ?
C35 N34 C39 C38 2.1(6) . . . . ?
Zn7 N34 C39 C38 -166.2(3) . . . . ?
C37 C38 C39 N34 1.4(7) . . . . ?
C36 C37 C40 N45 173.1(4) . . . . ?
C38 C37 C40 N45 -6.2(6) . . . . ?
C36 C37 C40 N41 -6.6(6) . . . . ?
C38 C37 C40 N41 174.2(4) . . . . ?
N45 C40 N41 C42 4.3(6) . . . . ?
C37 C40 N41 C42 -176.1(4) . . . . ?
C40 N41 C42 N43 -2.8(6) . . . . ?
C40 N41 C42 C46 175.6(4) . . . . ?
N41 C42 N43 C44 -1.2(6) . . . . ?
C46 C42 N43 C44 -179.5(4) . . . . ?
C42 N43 C44 N45 4.3(6) . . . . ?
C42 N43 C44 C52 -176.1(4) . . . . ?
N41 C40 N45 C44 -1.6(6) . . . . ?
C37 C40 N45 C44 178.7(4) . . . . ?
N43 C44 N45 C40 -3.0(6) . . . . ?
C52 C44 N45 C40 177.4(4) . . . . ?
N43 C42 C46 C47 -162.5(4) . . . . ?
N41 C42 C46 C47 19.0(6) . . . . ?
N43 C42 C46 C51 18.4(7) . . . . ?
N41 C42 C46 C51 -160.1(5) . . . . ?
C51 C46 C47 C48 -0.7(7) . . . . ?
C42 C46 C47 C48 -179.8(4) . . . . ?
C46 C47 C48 N49 1.3(7) . . . . ?
C47 C48 N49 C50 -1.1(7) . . . . ?
C47 C48 N49 Zn1 174.1(3) . . . 8_455 ?
C48 N49 C50 C51 0.4(9) . . . . ?
Zn1 N49 C50 C51 -174.9(5) 8_455 . . . ?
N49 C50 C51 C46 0.1(11) . . . . ?
C47 C46 C51 C50 0.1(9) . . . . ?
C42 C46 C51 C50 179.2(6) . . . . ?
N43 C44 C52 C53 162.2(5) . . . . ?
N45 C44 C52 C53 -18.2(7) . . . . ?
N43 C44 C52 C57 -16.2(7) . . . . ?
N45 C44 C52 C57 163.5(5) . . . . ?
C57 C52 C53 C54 -0.8(8) . . . . ?
C44 C52 C53 C54 -179.2(5) . . . . ?
C52 C53 C54 N55 -0.9(9) . . . . ?
C53 C54 N55 C56 1.5(9) . . . . ?
C53 C54 N55 Zn4B -178.1(6) . . . 6_565 ?
C53 C54 N55 Zn4 -169.9(5) . . . 6_565 ?
C54 N55 C56 C57 -0.6(11) . . . . ?
Zn4B N55 C56 C57 179.1(7) 6_565 . . . ?
Zn4 N55 C56 C57 171.6(7) 6_565 . . . ?
C53 C52 C57 C56 1.7(10) . . . . ?
C44 C52 C57 C56 -179.9(6) . . . . ?
N55 C56 C57 C52 -1.0(12) . . . . ?
C66 C62 C63 C64 -1.3(11) . . . . ?
C62 C63 C64 C65 0.3(14) . . . . ?
C63 C64 C65 C66 0.8(16) . . . . ?
C64 C65 C66 C62 -1.6(14) . . . . ?
C63 C62 C66 C65 1.8(10) . . . . ?
C71 C67 C68 C69 0.3(10) . . . . ?
C67 C68 C69 C70 0.2(11) . . . . ?
C68 C69 C70 C71 -0.6(12) . . . . ?
C68 C67 C71 C70 -0.6(10) . . . . ?
C69 C70 C71 C67 0.8(11) . . . . ?
C86 C81 C82 C83 -66.9(16) . . . . ?
C81 C82 C83 C84 63.9(17) . . . . ?
C82 C83 C84 C85 -68.8(16) . . . . ?
C83 C84 C85 C86 76.3(14) . . . . ?
C84 C85 C86 C81 -76.0(14) . . . . ?
C82 C81 C86 C85 70.9(15) . . . . ?
C96 C91 C92 C93 -38(5) . . . . ?
C91 C92 C93 C94 61(5) . . . . ?
C92 C93 C94 C95 -25(5) . . . . ?
C93 C94 C95 C96 -29(5) . . . . ?
C94 C95 C96 C91 52(5) . . . . ?
C92 C91 C96 C95 -17(6) . . . . ?
C103 C101 C102 C103 58(3) 7_567 . . . ?
C101 C102 C103 C101 -59(3) . . . 7_567 ?
C116 C111 C112 C113 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C114 C115 C116 N117 -178.5(13) . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C112 C111 C116 N117 178.8(11) . . . . ?
C115 C116 N117 O118 1.0(15) . . . . ?
C111 C116 N117 O118 -177.6(9) . . . . ?
C115 C116 N117 O119 -179.0(14) . . . . ?
C111 C116 N117 O119 2.4(9) . . . . ?
C126 C121 C122 C123 10(2) . . . . ?
C121 C122 C123 C124 -77.6(18) . . . . ?
C122 C123 C124 C125 55.4(18) . . . . ?
C123 C124 C125 C126 30.4(17) . . . . ?
C124 C125 C126 C121 -94.7(13) . . . . ?
C122 C121 C126 C125 68.8(17) . . . . ?

_refine_diff_density_max         1.252
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_dsc_znitpymt_Fecarbald
_database_code_depnum_ccdc_archive 'CCDC 1539649'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT410_dsc_znitpymt_Fecarbald 
;
PROBLEM: Short Intra H...H Contact  H54A   ..  H55C    ..       1.74 Ang.  
RESPONSE: Arises from chair-boat disorder within a cyclohexane molecule
;
_vrf_PLAT411_dsc_znitpymt_Fecarbald 
;
PROBLEM: Short Inter H...H Contact  H24    ..  H313    ..       1.35 Ang.  
RESPONSE: short contact between a fully occupied H24 atom and a half
occupied H313 atom, the latter belongs to a ferrocene derivate disordered 
around a two fold axis
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C36 H24 I6 N12 Zn3), 5(C11 H10 Fe O1), 2(C6 H12), 2(C6 H6)'
_chemical_formula_sum            'C151 H121 Fe5 I12 N24 O5 Zn6'
_chemical_formula_weight         4545.98

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.059(5)
_cell_length_b                   14.2182(11)
_cell_length_c                   34.848(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.753(16)
_cell_angle_gamma                90
_cell_volume                     17634(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14402
_cell_measurement_theta_min      2.8450
_cell_measurement_theta_max      25.1490

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             8724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    3.353
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.95417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       
;
'120 images, ΔΦ 1.5° '
' 48 images, ΔΦ 1.5° '
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81038
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.843
_diffrn_reflns_theta_max         25.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             15898
_reflns_number_gt                11265
_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0623P)²+70.4945P] 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         15898
_refine_ls_number_parameters     1031
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.029
_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 0.12834(2) 0.37680(5) 0.07065(2) 0.04230(19) Uani 1 1 d . . . . .
Zn2 Zn -0.10064(2) 1.08698(6) -0.07785(3) 0.0520(2) Uani 1 1 d . . . . .
Zn3 Zn 0.16638(2) 1.15363(5) 0.27101(2) 0.03342(17) Uani 1 1 d . . . . .
I1 I 0.18748(15) 0.3074(5) 0.0608(2) 0.0827(14) Uani 0.55(2) 1 d . . P . .
I2 I 0.07794(13) 0.2818(3) 0.07721(13) 0.0564(9) Uani 0.55(2) 1 d . . P . .
I1B I 0.1761(4) 0.2876(7) 0.0531(3) 0.101(2) Uani 0.45(2) 1 d . . P . .
I2B I 0.0680(4) 0.3017(9) 0.0765(2) 0.100(2) Uani 0.45(2) 1 d . . P . .
I3 I 0.22507(2) 1.25642(3) 0.29606(2) 0.04302(12) Uani 1 1 d . . . . .
I4 I 0.12154(2) 1.17351(3) 0.19813(2) 0.04780(13) Uani 1 1 d . . . . .
I5 I -0.10518(9) 1.0662(3) -0.00578(13) 0.0645(9) Uani 0.72(2) 1 d . . P . .
I6 I -0.09171(9) 1.24446(18) -0.10872(10) 0.0803(12) Uani 0.72(2) 1 d . . P . .
I5B I -0.1034(3) 1.0835(16) -0.0142(7) 0.114(4) Uani 0.28(2) 1 d . . P . .
I6B I -0.0950(3) 1.2376(7) -0.1144(5) 0.177(8) Uani 0.28(2) 1 d . . P . .
N1 N 0.10768(14) 0.4835(4) 0.02820(15) 0.0370(12) Uani 1 1 d . . . . .
C2 C 0.08044(19) 0.5407(5) 0.0286(2) 0.0489(17) Uani 1 1 d . . . . .
H2 H 0.0695 0.5308 0.0489 0.059 Uiso 1 1 calc R U . . .
C3 C 0.06713(19) 0.6128(5) 0.0017(2) 0.0458(16) Uani 1 1 d . . . . .
H3 H 0.0475 0.6520 0.0034 0.055 Uiso 1 1 calc R U . . .
C4 C 0.08248(16) 0.6282(4) -0.02827(17) 0.0322(13) Uani 1 1 d . . . . .
C5 C 0.10972(19) 0.5668(5) -0.0297(2) 0.0481(17) Uani 1 1 d . . . . .
H5 H 0.1200 0.5728 -0.0508 0.058 Uiso 1 1 calc R U . . .
C6 C 0.12225(19) 0.4962(5) -0.0008(2) 0.0483(17) Uani 1 1 d . . . . .
H6 H 0.1418 0.4556 -0.0018 0.058 Uiso 1 1 calc R U . . .
C7 C 0.07056(16) 0.7068(4) -0.05745(18) 0.0310(13) Uani 1 1 d . . . . .
N8 N 0.04147(13) 0.7589(3) -0.05728(15) 0.0330(11) Uani 1 1 d . . . . .
C9 C 0.03155(15) 0.8276(4) -0.08498(18) 0.0323(13) Uani 1 1 d . . . . .
N10 N 0.04753(13) 0.8446(3) -0.11263(15) 0.0349(11) Uani 1 1 d . . . . .
C11 C 0.07686(16) 0.7898(4) -0.10896(18) 0.0330(13) Uani 1 1 d . . . . .
N12 N 0.08980(13) 0.7207(3) -0.08202(15) 0.0344(11) Uani 1 1 d . . . . .
C13 C 0.00070(16) 0.8900(4) -0.08405(19) 0.0345(14) Uani 1 1 d . . . . .
C14 C -0.00715(16) 0.8978(4) -0.04851(19) 0.0382(14) Uani 1 1 d . . . . .
H14 H 0.0073 0.8641 -0.0246 0.046 Uiso 1 1 calc R U . . .
C15 C -0.03604(15) 0.9547(4) -0.0479(2) 0.0370(14) Uani 1 1 d . . . . .
H15 H -0.0408 0.9606 -0.0230 0.044 Uiso 1 1 calc R U . . .
N16 N -0.05774(13) 1.0025(4) -0.08098(17) 0.0398(13) Uani 1 1 d . . . . .
C17 C -0.05063(18) 0.9942(5) -0.1152(2) 0.0472(17) Uani 1 1 d . . . . .
H17 H -0.0661 1.0272 -0.1389 0.057 Uiso 1 1 calc R U . . .
C18 C -0.02173(17) 0.9400(5) -0.1182(2) 0.0444(16) Uani 1 1 d . . . . .
H18 H -0.0172 0.9368 -0.1432 0.053 Uiso 1 1 calc R U . . .
C19 C 0.09757(16) 0.8059(4) -0.13721(19) 0.0355(14) Uani 1 1 d . . . . .
C20 C 0.13482(18) 0.7798(5) -0.1255(2) 0.0486(18) Uani 1 1 d . . . . .
H20 H 0.1474 0.7530 -0.0992 0.058 Uiso 1 1 calc R U . . .
C21 C 0.15364(18) 0.7933(5) -0.1524(2) 0.0483(17) Uani 1 1 d . . . . .
H21 H 0.1793 0.7752 -0.1442 0.058 Uiso 1 1 calc R U . . .
N22 N 0.13704(14) 0.8307(4) -0.18958(16) 0.0388(12) Uani 1 1 d . . . . .
C23 C 0.10105(17) 0.8556(5) -0.2007(2) 0.0430(16) Uani 1 1 d . . . . .
H23 H 0.0890 0.8814 -0.2274 0.052 Uiso 1 1 calc R U . . .
C24 C 0.08086(18) 0.8459(5) -0.1757(2) 0.0414(15) Uani 1 1 d . . . . .
H24 H 0.0555 0.8664 -0.1844 0.050 Uiso 1 1 calc R U . . .
N51 N 0.15196(13) 0.4507(4) 0.12490(15) 0.0365(12) Uani 1 1 d . . . . .
C52 C 0.16593(17) 0.4020(4) 0.15998(19) 0.0384(15) Uani 1 1 d . . . . .
H52 H 0.1633 0.3355 0.1593 0.046 Uiso 1 1 calc R U . . .
C53 C 0.18393(15) 0.4455(4) 0.19673(19) 0.0343(14) Uani 1 1 d . . . . .
H53 H 0.1942 0.4095 0.2211 0.041 Uiso 1 1 calc R U . . .
C54 C 0.18697(15) 0.5429(4) 0.19793(18) 0.0323(13) Uani 1 1 d . . . . .
C55 C 0.1711(2) 0.5923(5) 0.1618(2) 0.0514(18) Uani 1 1 d . . . . .
H55 H 0.1716 0.6591 0.1616 0.062 Uiso 1 1 calc R U . . .
C56 C 0.1549(2) 0.5433(4) 0.1268(2) 0.0517(19) Uani 1 1 d . . . . .
H56 H 0.1450 0.5776 0.1019 0.062 Uiso 1 1 calc R U . . .
C57 C 0.20742(16) 0.5951(4) 0.23631(18) 0.0302(13) Uani 1 1 d . . . . .
N58 N 0.23667(12) 0.5530(3) 0.26336(14) 0.0294(10) Uani 1 1 d . . . . .
C59 C 0.25593(15) 0.6076(4) 0.29552(18) 0.0313(13) Uani 1 1 d . . . . .
N60 N 0.24774(13) 0.6963(3) 0.30131(15) 0.0302(11) Uani 1 1 d . . . . .
C61 C 0.21657(15) 0.7290(4) 0.27259(18) 0.0300(13) Uani 1 1 d . . . . .
N62 N 0.19519(13) 0.6818(3) 0.23952(15) 0.0323(11) Uani 1 1 d . . . . .
C63 C 0.20426(15) 0.8263(4) 0.27676(18) 0.0315(13) Uani 1 1 d . . . . .
C64 C 0.22658(15) 0.8904(4) 0.30459(18) 0.0338(14) Uani 1 1 d . . . . .
H64 H 0.2500 0.8709 0.3241 0.041 Uiso 1 1 calc R U . . .
C65 C 0.21516(16) 0.9820(4) 0.30428(19) 0.0352(14) Uani 1 1 d . . . . .
H65 H 0.2313 1.0253 0.3232 0.042 Uiso 1 1 calc R U . . .
N66 N 0.18192(13) 1.0125(3) 0.27813(15) 0.0331(11) Uani 1 1 d . . . . .
C67 C 0.15903(17) 0.9492(4) 0.2529(2) 0.0423(15) Uani 1 1 d . . . . .
H67 H 0.1348 0.9689 0.2355 0.051 Uiso 1 1 calc R U . . .
C68 C 0.16916(18) 0.8572(4) 0.2514(2) 0.0458(17) Uani 1 1 d . . . . .
H68 H 0.1522 0.8146 0.2329 0.055 Uiso 1 1 calc R U . . .
C69 C 0.28899(15) 0.5628(4) 0.32582(18) 0.0301(13) Uani 1 1 d . . . . .
C70 C 0.31215(16) 0.6106(4) 0.36060(18) 0.0367(14) Uani 1 1 d . . . . .
H70 H 0.3066 0.6734 0.3658 0.044 Uiso 1 1 calc R U . . .
C71 C 0.34303(16) 0.5649(4) 0.3872(2) 0.0403(15) Uani 1 1 d . . . . .
H71 H 0.3585 0.5974 0.4110 0.048 Uiso 1 1 calc R U . . .
N72 N 0.35237(13) 0.4767(4) 0.38099(16) 0.0388(12) Uani 1 1 d . . . . .
C73 C 0.32975(17) 0.4316(4) 0.3483(2) 0.0443(17) Uani 1 1 d . . . . .
H73 H 0.3356 0.3684 0.3441 0.053 Uiso 1 1 calc R U . . .
C74 C 0.29864(16) 0.4710(4) 0.3204(2) 0.0395(15) Uani 1 1 d . . . . .
H74 H 0.2836 0.4359 0.2972 0.047 Uiso 1 1 calc R U . . .
Fe1 Fe 0.17570(4) 0.56832(9) 0.37811(4) 0.0733(4) Uani 1 1 d . . . . .
C101 C 0.1827(3) 0.5435(7) 0.3243(3) 0.112(5) Uani 1 1 d D . . . .
H101 H 0.1699 0.4972 0.3047 0.135 Uiso 1 1 calc R U . . .
C102 C 0.2169(3) 0.5311(7) 0.3563(4) 0.123(5) Uani 1 1 d D . . . .
H102 H 0.2314 0.4750 0.3620 0.148 Uiso 1 1 calc R U . . .
C103 C 0.2265(3) 0.6154(9) 0.3790(3) 0.110(4) Uani 1 1 d D . . . .
H103 H 0.2482 0.6261 0.4026 0.132 Uiso 1 1 calc R U . . .
C104 C 0.1976(3) 0.6806(7) 0.3599(3) 0.104(4) Uani 1 1 d D . . . .
H104 H 0.1966 0.7438 0.3684 0.124 Uiso 1 1 calc R U . . .
C105 C 0.1703(2) 0.6359(8) 0.3260(3) 0.099(4) Uani 1 1 d D . . . .
C106 C 0.1382(3) 0.6741(11) 0.3013(4) 0.149(12) Uani 0.669(17) 1 d D . P . .
H106 H 0.1226 0.6325 0.2810 0.179 Uiso 0.669(17) 1 calc R U P . .
O107 O 0.1261(4) 0.7497(11) 0.3003(6) 0.193(11) Uani 0.669(17) 1 d D . P . .
C108 C 0.1372(2) 0.4732(6) 0.3819(2) 0.079(2) Uani 1 1 d D U . . .
H108 H 0.1247 0.4274 0.3619 0.095 Uiso 1 1 calc R U . . .
C109 C 0.1714(2) 0.4597(7) 0.4144(3) 0.093(3) Uani 1 1 d D U . . .
H109 H 0.1859 0.4036 0.4201 0.112 Uiso 1 1 calc R U . . .
C110 C 0.1804(3) 0.5440(8) 0.4370(3) 0.115(4) Uani 1 1 d D U . . .
H110 H 0.2021 0.5554 0.4606 0.137 Uiso 1 1 calc R U . . .
C111 C 0.1513(3) 0.6086(7) 0.4181(3) 0.120(4) Uani 1 1 d D U . . .
H111 H 0.1500 0.6712 0.4270 0.144 Uiso 1 1 calc R U . . .
C112 C 0.1243(2) 0.5654(7) 0.3836(3) 0.101(3) Uani 1 1 d D U . . .
C113 C 0.0930(4) 0.6037(13) 0.3579(5) 0.15(3) Uani 0.089(14) 1 d D U P . .
H113 H 0.0782 0.5630 0.3367 0.179 Uiso 0.089(14) 1 calc R U P . .
O114 O 0.0807(10) 0.6788(18) 0.3570(12) 0.15(2) Uani 0.089(14) 1 d D U P . .
Fe2 Fe 0.03249(3) 0.43773(9) 0.18938(4) 0.0693(3) Uani 1 1 d . . . . .
C201 C -0.0163(2) 0.3654(6) 0.1869(3) 0.095(3) Uani 1 1 d D U . . .
H201 H -0.0290 0.3666 0.2060 0.114 Uiso 1 1 calc R U . . .
C202 C -0.0222(2) 0.4284(6) 0.1544(3) 0.104(3) Uani 1 1 d D U . . .
H202 H -0.0389 0.4805 0.1481 0.125 Uiso 1 1 calc R U . . .
C203 C 0.0009(2) 0.4008(6) 0.1327(2) 0.090(3) Uani 1 1 d D U . . .
H203 H 0.0024 0.4302 0.1088 0.108 Uiso 1 1 calc R U . . .
C204 C 0.0216(2) 0.3215(6) 0.1528(2) 0.079(2) Uani 1 1 d D U . . .
H204 H 0.0394 0.2880 0.1447 0.095 Uiso 1 1 calc R U . . .
C205 C 0.0113(2) 0.3001(5) 0.1868(2) 0.085(2) Uani 1 1 d D U . . .
C206 C 0.0224(3) 0.2266(8) 0.2121(3) 0.072(4) Uani 0.524(9) 1 d D U P . .
H206 H 0.0422 0.1895 0.2095 0.086 Uiso 0.524(9) 1 calc R U P . .
O207 O 0.0103(3) 0.2029(8) 0.2373(3) 0.082(4) Uani 0.524(9) 1 d D U P . .
C208 C 0.0852(2) 0.4780(9) 0.1993(3) 0.237(12) Uani 1 1 d DG U . A 7
C209 C 0.0602(3) 0.5518(8) 0.1796(3) 0.261(13) Uani 1 1 d DG U . A 7
C210 C 0.0398(3) 0.5778(5) 0.2051(3) 0.170(8) Uani 1 1 d DG . . A 7
C211 C 0.0522(2) 0.5201(6) 0.2407(3) 0.108(4) Uani 1 1 d DG U . A 7
C212 C 0.08026(17) 0.4584(5) 0.2371(3) 0.168(7) Uani 1 1 d DG U . A 7
C213 C 0.0987(3) 0.3936(7) 0.2637(4) 0.060(5) Uani 0.476(9) 1 d D . P A 7
H213 H 0.1153 0.3545 0.2559 0.072 Uiso 0.476(9) 1 calc R U P A 7
O214 O 0.0969(3) 0.3794(9) 0.2956(3) 0.074(4) Uani 0.476(9) 1 d D . P A 7
Fe3 Fe 0.48309(9) 0.3690(2) 0.25198(9) 0.0902(9) Uani 0.5 1 d G . P B 3
C301 C 0.4856(4) 0.3971(8) 0.19626(18) 0.144(7) Uani 0.5 1 d DG U P B 3
H301 H 0.4849 0.4574 0.1843 0.173 Uiso 0.5 1 calc R U P B 3
C302 C 0.4549(3) 0.3410(10) 0.19211(14) 0.147(7) Uani 0.5 1 d G U P B 3
H302 H 0.4294 0.3567 0.1771 0.176 Uiso 0.5 1 calc R U P B 3
C303 C 0.4673(4) 0.2574(6) 0.2136(3) 0.131(7) Uani 0.5 1 d G U P B 3
H303 H 0.4519 0.2066 0.2158 0.157 Uiso 0.5 1 calc R U P B 3
C304 C 0.5057(3) 0.2617(6) 0.2311(4) 0.129(6) Uani 0.5 1 d DG U P B 3
H304 H 0.5216 0.2141 0.2473 0.155 Uiso 0.5 1 calc R U P B 3
C305 C 0.5174(2) 0.3509(8) 0.2206(3) 0.128(7) Uani 0.5 1 d DG U P B 3
C306 C 0.5539(3) 0.3794(14) 0.2325(5) 0.161(9) Uani 0.476(10) 1 d DG U P B 3
H306 H 0.5738 0.3385 0.2473 0.194 Uiso 0.476(10) 1 calc R U P B 3
O307 O 0.5604(4) 0.4619(12) 0.2233(5) 0.115(6) Uani 0.476(10) 1 d D U P B 3
C308 C 0.4784(7) 0.494(2) 0.2779(5) 0.137(7) Uani 0.5 1 d D U P B 3
H308 H 0.4779 0.5542 0.2662 0.164 Uiso 0.5 1 calc R U P B 3
C309 C 0.4464(3) 0.4363(9) 0.2727(4) 0.181(10) Uani 0.5 1 d G U P B 3
H309 H 0.4210 0.4514 0.2571 0.218 Uiso 0.5 1 calc R U P B 3
C310 C 0.4594(3) 0.3538(9) 0.2949(3) 0.143(8) Uani 0.5 1 d G U P B 3
H310 H 0.4445 0.3017 0.2967 0.172 Uiso 0.5 1 calc R U P B 3
C311 C 0.4977(3) 0.3614(9) 0.31355(10) 0.173(9) Uani 0.5 1 d DG U P B 3
H311 H 0.5136 0.3160 0.3313 0.207 Uiso 0.5 1 calc R U P B 3
C312 C 0.5094(3) 0.4488(9) 0.3019(3) 0.145(8) Uani 0.5 1 d DG U P B 3
C313 C 0.5464(6) 0.4769(19) 0.3152(8) 0.149(12) Uani 0.024(10) 1 d D U P B 3
H313 H 0.5515 0.5370 0.3065 0.179 Uiso 0.024(10) 1 calc R U P B 3
O314 O 0.5720(12) 0.434(6) 0.3361(11) 0.16(2) Uani 0.024(10) 1 d D U P B 3
C401 C 0.4742(4) 0.3330(8) 0.0596(5) 0.261(16) Uani 1 1 d G . . . .
H401 H 0.4817 0.3926 0.0529 0.314 Uiso 1 1 calc R U . . .
C402 C 0.4825(3) 0.2518(12) 0.0423(3) 0.208(12) Uani 1 1 d G . . . .
H402 H 0.4957 0.2560 0.0237 0.250 Uiso 1 1 calc R U . . .
C403 C 0.4715(4) 0.1645(8) 0.0520(4) 0.155(6) Uani 1 1 d G . . . .
H403 H 0.4772 0.1091 0.0402 0.186 Uiso 1 1 calc R U . . .
C404 C 0.4522(4) 0.1584(8) 0.0791(5) 0.246(13) Uani 1 1 d G . . . .
H404 H 0.4447 0.0987 0.0858 0.295 Uiso 1 1 calc R U . . .
C405 C 0.4439(4) 0.2395(12) 0.0964(4) 0.228(12) Uani 1 1 d G . . . .
H405 H 0.4307 0.2353 0.1149 0.274 Uiso 1 1 calc R U . . .
C406 C 0.4549(5) 0.3268(9) 0.0867(5) 0.233(12) Uani 1 1 d G . . . .
H406 H 0.4492 0.3823 0.0985 0.280 Uiso 1 1 calc R U . . .
C501 C 0.1938(7) 0.6498(17) 0.0514(5) 0.249(13) Uani 1 1 d D . . . .
H51A H 0.2006 0.5827 0.0568 0.299 Uiso 1 1 calc R U . . .
H51B H 0.1666 0.6563 0.0467 0.299 Uiso 1 1 calc R U . . .
C502 C 0.2009(6) 0.6799(15) 0.0152(6) 0.228(13) Uani 1 1 d D . . . .
H52A H 0.1829 0.6478 -0.0091 0.273 Uiso 1 1 calc R U . . .
H52B H 0.2265 0.6601 0.0177 0.273 Uiso 1 1 calc R U . . .
C503 C 0.1973(5) 0.7848(15) 0.0084(4) 0.221(13) Uani 1 1 d D . . . .
H53A H 0.2045 0.8017 -0.0154 0.266 Uiso 1 1 calc R U . . .
H53B H 0.1709 0.8041 0.0022 0.266 Uiso 1 1 calc R U . . .
C504 C 0.2224(5) 0.8359(11) 0.0460(4) 0.150(6) Uani 1 1 d D . . . .
H54A H 0.2489 0.8181 0.0520 0.180 Uiso 1 1 calc R U . C 1
H54B H 0.2200 0.9047 0.0415 0.180 Uiso 1 1 calc R U . C 1
C505 C 0.2108(6) 0.8098(14) 0.0803(5) 0.120(9) Uani 0.71(3) 1 d D . P D 1
H55A H 0.1842 0.8271 0.0741 0.144 Uiso 0.71(3) 1 calc R U P D 1
H55B H 0.2263 0.8440 0.1054 0.144 Uiso 0.71(3) 1 calc R U P D 1
C55B C 0.2435(8) 0.771(4) 0.0792(16) 0.22(5) Uani 0.29(3) 1 d D . P D 2
H55C H 0.2574 0.8071 0.1044 0.270 Uiso 0.29(3) 1 calc R U P D 2
H55D H 0.2618 0.7345 0.0710 0.270 Uiso 0.29(3) 1 calc R U P D 2
C506 C 0.2158(6) 0.7069(13) 0.0871(4) 0.191(10) Uani 1 1 d D . . . .
H56A H 0.2427 0.6914 0.0944 0.229 Uiso 1 1 calc R U . D 1
H56B H 0.2084 0.6895 0.1107 0.229 Uiso 1 1 calc R U . D 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N51 2.070(5) . ?
Zn1 N1 2.070(5) . ?
Zn1 I2 2.422(5) . ?
Zn1 I1B 2.464(9) . ?
Zn1 I1 2.589(5) . ?
Zn1 I2B 2.604(9) . ?
Zn2 N16 2.061(5) . ?
Zn2 N72 2.063(5) 8_465 ?
Zn2 I5B 2.26(3) . ?
Zn2 I6B 2.539(9) . ?
Zn2 I6 2.558(3) . ?
Zn2 I5 2.594(4) . ?
Zn3 N22 2.066(5) 6_576 ?
Zn3 N66 2.082(5) . ?
Zn3 I4 2.5240(10) . ?
Zn3 I3 2.5507(9) . ?
I1 I1B 0.506(15) . ?
N1 C2 1.321(8) . ?
N1 C6 1.327(8) . ?
C2 C3 1.361(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(8) . ?
C4 C7 1.471(8) . ?
C5 C6 1.382(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N12 1.324(7) . ?
C7 N8 1.333(7) . ?
N8 C9 1.331(7) . ?
C9 N10 1.331(7) . ?
C9 C13 1.481(8) . ?
N10 C11 1.330(7) . ?
C11 N12 1.328(7) . ?
C11 C19 1.481(8) . ?
C13 C14 1.377(9) . ?
C13 C18 1.389(9) . ?
C14 C15 1.372(8) . ?
C14 H14 0.9500 . ?
C15 N16 1.341(8) . ?
C15 H15 0.9500 . ?
N16 C17 1.318(9) . ?
C17 C18 1.377(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.380(8) . ?
C19 C24 1.385(9) . ?
C20 C21 1.381(9) . ?
C20 H20 0.9500 . ?
C21 N22 1.334(8) . ?
C21 H21 0.9500 . ?
N22 C23 1.333(8) . ?
N22 Zn3 2.066(5) 6_575 ?
C23 C24 1.360(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N51 C56 1.321(8) . ?
N51 C52 1.340(8) . ?
C52 C53 1.367(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(9) . ?
C54 C57 1.486(8) . ?
C55 C56 1.349(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 N58 1.320(7) . ?
C57 N62 1.336(7) . ?
N58 C59 1.347(7) . ?
C59 N60 1.331(7) . ?
C59 C69 1.471(8) . ?
N60 C61 1.335(7) . ?
C61 N62 1.333(7) . ?
C61 C63 1.485(8) . ?
C63 C64 1.381(8) . ?
C63 C68 1.386(8) . ?
C64 C65 1.372(8) . ?
C64 H64 0.9500 . ?
C65 N66 1.342(7) . ?
C65 H65 0.9500 . ?
N66 C67 1.341(8) . ?
C67 C68 1.370(9) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.386(8) . ?
C69 C70 1.397(8) . ?
C70 C71 1.374(8) . ?
C70 H70 0.9500 . ?
C71 N72 1.342(8) . ?
C71 H71 0.9500 . ?
N72 C73 1.325(8) . ?
N72 Zn2 2.063(5) 8_566 ?
C73 C74 1.359(8) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C101 C102 1.392(8) . ?
C101 C105 1.405(7) . ?
C101 H101 0.9500 . ?
C102 C103 1.410(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.411(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.418(8) . ?
C104 H104 0.9500 . ?
C105 C106 1.334(9) . ?
C106 O107 1.166(9) . ?
C106 H106 0.9500 . ?
C108 C109 1.402(8) . ?
C108 C112 1.409(7) . ?
C108 H108 0.9500 . ?
C109 C110 1.409(8) . ?
C109 H109 0.9500 . ?
C110 C111 1.411(8) . ?
C110 H110 0.9500 . ?
C111 C112 1.414(8) . ?
C111 H111 0.9500 . ?
C112 C113 1.327(9) . ?
C113 O114 1.161(10) . ?
C113 H113 0.9500 . ?
C201 C202 1.400(8) . ?
C201 C205 1.403(7) . ?
C201 H201 0.9500 . ?
C202 C203 1.404(8) . ?
C202 H202 0.9500 . ?
C203 C204 1.411(8) . ?
C203 H203 0.9500 . ?
C204 C205 1.409(7) . ?
C204 H204 0.9500 . ?
C205 C206 1.335(9) . ?
C206 O207 1.176(9) . ?
C206 H206 0.9500 . ?
C208 C212 1.4200 . ?
C208 C209 1.4200 . ?
C209 C210 1.4200 . ?
C210 C211 1.4200 . ?
C211 C212 1.4200 . ?
C212 C213 1.320(8) . ?
C213 O214 1.154(9) . ?
C213 H213 0.9500 . ?
C301 C305 1.3731 . ?
C301 C302 1.3813 . ?
C301 H301 0.9500 . ?
C302 C303 1.3953 . ?
C302 C313 1.95(4) 2_655 ?
C302 C312 2.01(2) 2_655 ?
C302 C312 2.01(2) 2_655 ?
C302 H302 0.9500 . ?
C303 C304 1.3702 . ?
C303 H303 0.9500 . ?
C304 C305 1.4347 . ?
C304 H304 0.9500 . ?
C305 C306 1.3630 . ?
C305 C312 1.740(19) 2_655 ?
C305 C308 2.03(3) 2_655 ?
C306 O307 1.264(16) . ?
C306 H306 0.9500 . ?
C308 C312 1.34(2) . ?
C308 C309 1.42(3) . ?
C308 C305 2.03(3) 2_655 ?
C308 H308 0.9500 . ?
C309 C310 1.3964 . ?
C309 H309 0.9500 . ?
C310 C311 1.3721 . ?
C310 H310 0.9500 . ?
C311 C312 1.4289 . ?
C311 H311 0.9500 . ?
C312 C313 1.376(14) . ?
C312 C302 2.010(13) 2_655 ?
C313 O314 1.16(2) . ?
C313 C302 1.95(2) 2_655 ?
C313 H313 0.9500 . ?
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 H406 0.9500 . ?
C501 C502 1.444(13) . ?
C501 C506 1.473(13) . ?
C501 H51A 0.9900 . ?
C501 H51B 0.9900 . ?
C502 C503 1.509(14) . ?
C502 H52A 0.9900 . ?
C502 H52B 0.9900 . ?
C503 C504 1.506(13) . ?
C503 H53A 0.9900 . ?
C503 H53B 0.9900 . ?
C504 C505 1.460(13) . ?
C504 C55B 1.474(16) . ?
C504 H54A 0.9900 . ?
C504 H54B 0.9900 . ?
C505 C506 1.484(13) . ?
C505 H55A 0.9900 . ?
C505 H55B 0.9900 . ?
C55B C506 1.494(16) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C506 H56A 0.9900 . ?
C506 H56B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N51 Zn1 N1 102.3(2) . . ?
N51 Zn1 I2 107.40(17) . . ?
N1 Zn1 I2 111.30(17) . . ?
N51 Zn1 I1B 111.6(4) . . ?
N1 Zn1 I1B 109.1(2) . . ?
I2 Zn1 I1B 114.5(3) . . ?
N51 Zn1 I1 101.4(2) . . ?
N1 Zn1 I1 108.2(2) . . ?
I2 Zn1 I1 123.70(16) . . ?
I1B Zn1 I1 11.1(3) . . ?
N51 Zn1 I2B 104.2(2) . . ?
N1 Zn1 I2B 103.6(3) . . ?
I2 Zn1 I2B 9.8(4) . . ?
I1B Zn1 I2B 123.8(2) . . ?
I1 Zn1 I2B 133.3(3) . . ?
N16 Zn2 N72 102.42(19) . 8_465 ?
N16 Zn2 I5B 110.7(4) . . ?
N72 Zn2 I5B 110.0(5) 8_465 . ?
N16 Zn2 I6B 104.8(3) . . ?
N72 Zn2 I6B 103.2(3) 8_465 . ?
I5B Zn2 I6B 123.6(4) . . ?
N16 Zn2 I6 105.21(16) . . ?
N72 Zn2 I6 107.65(18) 8_465 . ?
I5B Zn2 I6 119.5(5) . . ?
I6B Zn2 I6 4.9(3) . . ?
N16 Zn2 I5 108.11(19) . . ?
N72 Zn2 I5 106.53(17) 8_465 . ?
I5B Zn2 I5 5.4(6) . . ?
I6B Zn2 I5 128.9(3) . . ?
I6 Zn2 I5 124.80(11) . . ?
N22 Zn3 N66 102.86(19) 6_576 . ?
N22 Zn3 I4 108.95(15) 6_576 . ?
N66 Zn3 I4 106.86(14) . . ?
N22 Zn3 I3 108.94(15) 6_576 . ?
N66 Zn3 I3 109.52(13) . . ?
I4 Zn3 I3 118.56(3) . . ?
I1B I1 Zn1 70.2(15) . . ?
I1 I1B Zn1 98.7(16) . . ?
C2 N1 C6 117.8(6) . . ?
C2 N1 Zn1 122.9(4) . . ?
C6 N1 Zn1 119.2(4) . . ?
N1 C2 C3 123.9(6) . . ?
N1 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C4 119.1(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 117.1(6) . . ?
C5 C4 C7 120.7(5) . . ?
C3 C4 C7 122.2(5) . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C5 121.6(6) . . ?
N1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N12 C7 N8 124.8(5) . . ?
N12 C7 C4 117.0(5) . . ?
N8 C7 C4 118.2(5) . . ?
C9 N8 C7 115.3(5) . . ?
N8 C9 N10 125.0(5) . . ?
N8 C9 C13 116.6(5) . . ?
N10 C9 C13 118.4(5) . . ?
C11 N10 C9 114.0(5) . . ?
N12 C11 N10 126.2(5) . . ?
N12 C11 C19 115.7(5) . . ?
N10 C11 C19 118.2(5) . . ?
C7 N12 C11 114.6(5) . . ?
C14 C13 C18 117.7(6) . . ?
C14 C13 C9 119.6(5) . . ?
C18 C13 C9 122.6(6) . . ?
C15 C14 C13 119.5(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N16 C15 C14 122.5(6) . . ?
N16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 N16 C15 118.2(5) . . ?
C17 N16 Zn2 121.3(4) . . ?
C15 N16 Zn2 120.5(4) . . ?
N16 C17 C18 122.9(6) . . ?
N16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C13 119.2(6) . . ?
C17 C18 H18 120.4 . . ?
C13 C18 H18 120.4 . . ?
C20 C19 C24 117.9(6) . . ?
C20 C19 C11 119.6(6) . . ?
C24 C19 C11 122.4(5) . . ?
C19 C20 C21 119.2(6) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
N22 C21 C20 122.3(6) . . ?
N22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C23 N22 C21 118.3(5) . . ?
C23 N22 Zn3 121.3(4) . 6_575 ?
C21 N22 Zn3 120.5(4) . 6_575 ?
N22 C23 C24 122.8(6) . . ?
N22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C19 119.6(6) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C56 N51 C52 118.0(6) . . ?
C56 N51 Zn1 123.6(4) . . ?
C52 N51 Zn1 118.3(4) . . ?
N51 C52 C53 121.7(6) . . ?
N51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C52 C53 C54 119.2(6) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C55 C54 C53 118.3(6) . . ?
C55 C54 C57 119.2(5) . . ?
C53 C54 C57 122.4(5) . . ?
C56 C55 C54 118.3(6) . . ?
C56 C55 H55 120.8 . . ?
C54 C55 H55 120.8 . . ?
N51 C56 C55 124.3(6) . . ?
N51 C56 H56 117.8 . . ?
C55 C56 H56 117.8 . . ?
N58 C57 N62 126.1(5) . . ?
N58 C57 C54 117.1(5) . . ?
N62 C57 C54 116.7(5) . . ?
C57 N58 C59 113.9(5) . . ?
N60 C59 N58 125.8(5) . . ?
N60 C59 C69 119.2(5) . . ?
N58 C59 C69 115.0(5) . . ?
C59 N60 C61 114.2(5) . . ?
N62 C61 N60 125.5(5) . . ?
N62 C61 C63 115.9(5) . . ?
N60 C61 C63 118.6(5) . . ?
C61 N62 C57 114.4(5) . . ?
C64 C63 C68 117.0(5) . . ?
C64 C63 C61 123.1(5) . . ?
C68 C63 C61 119.9(5) . . ?
C65 C64 C63 120.4(5) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
N66 C65 C64 122.1(6) . . ?
N66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C67 N66 C65 117.8(5) . . ?
C67 N66 Zn3 118.5(4) . . ?
C65 N66 Zn3 123.5(4) . . ?
N66 C67 C68 122.7(6) . . ?
N66 C67 H67 118.7 . . ?
C68 C67 H67 118.7 . . ?
C67 C68 C63 119.8(6) . . ?
C67 C68 H68 120.1 . . ?
C63 C68 H68 120.1 . . ?
C74 C69 C70 117.4(5) . . ?
C74 C69 C59 120.7(5) . . ?
C70 C69 C59 121.9(5) . . ?
C71 C70 C69 118.7(6) . . ?
C71 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
N72 C71 C70 123.1(6) . . ?
N72 C71 H71 118.5 . . ?
C70 C71 H71 118.5 . . ?
C73 N72 C71 117.5(5) . . ?
C73 N72 Zn2 121.7(4) . 8_566 ?
C71 N72 Zn2 120.8(4) . 8_566 ?
N72 C73 C74 123.5(6) . . ?
N72 C73 H73 118.2 . . ?
C74 C73 H73 118.2 . . ?
C73 C74 C69 119.7(6) . . ?
C73 C74 H74 120.1 . . ?
C69 C74 H74 120.1 . . ?
C102 C101 C105 108.5(7) . . ?
C102 C101 H101 125.7 . . ?
C105 C101 H101 125.7 . . ?
C101 C102 C103 108.9(7) . . ?
C101 C102 H102 125.6 . . ?
C103 C102 H102 125.6 . . ?
C102 C103 C104 107.0(7) . . ?
C102 C103 H103 126.5 . . ?
C104 C103 H103 126.5 . . ?
C103 C104 C105 108.4(7) . . ?
C103 C104 H104 125.8 . . ?
C105 C104 H104 125.8 . . ?
C106 C105 C101 126.7(7) . . ?
C106 C105 C104 126.0(7) . . ?
C101 C105 C104 107.2(6) . . ?
O107 C106 C105 131.0(13) . . ?
O107 C106 H106 114.5 . . ?
C105 C106 H106 114.5 . . ?
C109 C108 C112 109.4(7) . . ?
C109 C108 H108 125.3 . . ?
C112 C108 H108 125.3 . . ?
C108 C109 C110 107.8(7) . . ?
C108 C109 H109 126.1 . . ?
C110 C109 H109 126.1 . . ?
C109 C110 C111 107.3(7) . . ?
C109 C110 H110 126.3 . . ?
C111 C110 H110 126.3 . . ?
C110 C111 C112 109.1(7) . . ?
C110 C111 H111 125.4 . . ?
C112 C111 H111 125.4 . . ?
C113 C112 C108 126.7(7) . . ?
C113 C112 C111 127.0(7) . . ?
C108 C112 C111 106.3(6) . . ?
O114 C113 C112 131(2) . . ?
O114 C113 H113 114.7 . . ?
C112 C113 H113 114.7 . . ?
C202 C201 C205 109.0(6) . . ?
C202 C201 H201 125.5 . . ?
C205 C201 H201 125.5 . . ?
C201 C202 C203 107.9(7) . . ?
C201 C202 H202 126.0 . . ?
C203 C202 H202 126.0 . . ?
C202 C203 C204 107.4(6) . . ?
C202 C203 H203 126.3 . . ?
C204 C203 H203 126.3 . . ?
C205 C204 C203 108.6(6) . . ?
C205 C204 H204 125.7 . . ?
C203 C204 H204 125.7 . . ?
C206 C205 C201 125.4(6) . . ?
C206 C205 C204 127.4(6) . . ?
C201 C205 C204 106.9(6) . . ?
O207 C206 C205 126.9(10) . . ?
O207 C206 H206 116.6 . . ?
C205 C206 H206 116.6 . . ?
C212 C208 C209 108.0 . . ?
C208 C209 C210 108.0 . . ?
C209 C210 C211 108.0 . . ?
C210 C211 C212 108.0 . . ?
C213 C212 C208 125.2(4) . . ?
C213 C212 C211 126.8(4) . . ?
C208 C212 C211 108.0 . . ?
O214 C213 C212 126.8(10) . . ?
O214 C213 H213 116.6 . . ?
C212 C213 H213 116.6 . . ?
C305 C301 C302 108.5 . . ?
C305 C301 H301 125.7 . . ?
C302 C301 H301 125.7 . . ?
C301 C302 C303 108.8 . . ?
C301 C302 C313 54.7(8) . 2_655 ?
C303 C302 C313 154.6(10) . 2_655 ?
C301 C302 C312 14.5(7) . 2_655 ?
C303 C302 C312 120.4(7) . 2_655 ?
C313 C302 C312 40.6(6) 2_655 2_655 ?
C301 C302 C312 14.5(7) . 2_655 ?
C303 C302 C312 120.4(7) . 2_655 ?
C313 C302 C312 40.6(6) 2_655 2_655 ?
C312 C302 C312 0.0(9) 2_655 2_655 ?
C301 C302 H302 125.6 . . ?
C303 C302 H302 125.6 . . ?
C313 C302 H302 73.8 2_655 . ?
C312 C302 H302 113.4 2_655 . ?
C312 C302 H302 113.4 2_655 . ?
C304 C303 C302 107.8 . . ?
C304 C303 H303 126.1 . . ?
C302 C303 H303 126.1 . . ?
C303 C304 C305 107.8 . . ?
C303 C304 H304 126.1 . . ?
C305 C304 H304 126.1 . . ?
C306 C305 C301 128.8 . . ?
C306 C305 C304 124.1 . . ?
C301 C305 C304 107.1 . . ?
C306 C305 C312 105.8(9) . 2_655 ?
C301 C305 C312 24.7(9) . 2_655 ?
C304 C305 C312 129.5(9) . 2_655 ?
C306 C305 C308 68.5(9) . 2_655 ?
C301 C305 C308 65.4(9) . 2_655 ?
C304 C305 C308 154.6(7) . 2_655 ?
C312 C305 C308 40.7(7) 2_655 2_655 ?
O307 C306 C305 118.0(12) . . ?
O307 C306 H306 121.0 . . ?
C305 C306 H306 121.0 . . ?
C312 C308 C309 109(2) . . ?
C312 C308 C305 57.8(11) . 2_655 ?
C309 C308 C305 59.2(12) . 2_655 ?
C312 C308 H308 125.3 . . ?
C309 C308 H308 125.3 . . ?
C305 C308 H308 154.8 2_655 . ?
C310 C309 C308 106.9(11) . . ?
C310 C309 H309 126.5 . . ?
C308 C309 H309 126.5 . . ?
C311 C310 C309 107.8 . . ?
C311 C310 H310 126.1 . . ?
C309 C310 H310 126.1 . . ?
C310 C311 C312 108.7 . . ?
C310 C311 H311 125.6 . . ?
C312 C311 H311 125.6 . . ?
C308 C312 C313 129.9(15) . . ?
C308 C312 C311 107.1(14) . . ?
C313 C312 C311 122.9(11) . . ?
C308 C312 C302 147.1(7) . 2_655 ?
C313 C312 C302 67.2(10) . 2_655 ?
C311 C312 C302 64.9(6) . 2_655 ?
O314 C313 C312 126(4) . . ?
O314 C313 C302 62(3) . 2_655 ?
C312 C313 C302 72.1(8) . 2_655 ?
O314 C313 H313 117.0 . . ?
C312 C313 H313 117.0 . . ?
C302 C313 H313 148.1 2_655 . ?
C402 C401 C406 120.0 . . ?
C402 C401 H401 120.0 . . ?
C406 C401 H401 120.0 . . ?
C401 C402 C403 120.0 . . ?
C401 C402 H402 120.0 . . ?
C403 C402 H402 120.0 . . ?
C404 C403 C402 120.0 . . ?
C404 C403 H403 120.0 . . ?
C402 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 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?
C502 C501 C506 110.4(15) . . ?
C502 C501 H51A 109.6 . . ?
C506 C501 H51A 109.6 . . ?
C502 C501 H51B 109.6 . . ?
C506 C501 H51B 109.6 . . ?
H51A C501 H51B 108.1 . . ?
C501 C502 C503 113.3(18) . . ?
C501 C502 H52A 108.9 . . ?
C503 C502 H52A 108.9 . . ?
C501 C502 H52B 108.9 . . ?
C503 C502 H52B 108.9 . . ?
H52A C502 H52B 107.7 . . ?
C504 C503 C502 110.3(13) . . ?
C504 C503 H53A 109.6 . . ?
C502 C503 H53A 109.6 . . ?
C504 C503 H53B 109.6 . . ?
C502 C503 H53B 109.6 . . ?
H53A C503 H53B 108.1 . . ?
C505 C504 C503 108.0(14) . . ?
C55B C504 C503 113(3) . . ?
C505 C504 H54A 110.1 . . ?
C503 C504 H54A 110.1 . . ?
C505 C504 H54B 110.1 . . ?
C503 C504 H54B 110.1 . . ?
H54A C504 H54B 108.4 . . ?
C504 C505 C506 108.9(12) . . ?
C504 C505 H55A 109.9 . . ?
C506 C505 H55A 109.9 . . ?
C504 C505 H55B 109.9 . . ?
C506 C505 H55B 109.9 . . ?
H55A C505 H55B 108.3 . . ?
C504 C55B C506 107.6(16) . . ?
C504 C55B H55C 110.2 . . ?
C506 C55B H55C 110.2 . . ?
C504 C55B H55D 110.2 . . ?
C506 C55B H55D 110.2 . . ?
H55C C55B H55D 108.5 . . ?
C501 C506 C505 114.0(17) . . ?
C501 C506 C55B 114(3) . . ?
C501 C506 H56A 108.8 . . ?
C505 C506 H56A 108.8 . . ?
C501 C506 H56B 108.8 . . ?
C505 C506 H56B 108.8 . . ?
H56A C506 H56B 107.7 . . ?

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
C6 N1 C2 C3 -1.6(11) . . . . ?
Zn1 N1 C2 C3 178.2(6) . . . . ?
N1 C2 C3 C4 0.3(11) . . . . ?
C2 C3 C4 C5 2.2(10) . . . . ?
C2 C3 C4 C7 -177.6(6) . . . . ?
C3 C4 C5 C6 -3.4(10) . . . . ?
C7 C4 C5 C6 176.4(6) . . . . ?
C2 N1 C6 C5 0.3(10) . . . . ?
Zn1 N1 C6 C5 -179.5(6) . . . . ?
C4 C5 C6 N1 2.2(11) . . . . ?
C5 C4 C7 N12 -6.6(9) . . . . ?
C3 C4 C7 N12 173.2(6) . . . . ?
C5 C4 C7 N8 173.6(6) . . . . ?
C3 C4 C7 N8 -6.6(9) . . . . ?
N12 C7 N8 C9 1.6(8) . . . . ?
C4 C7 N8 C9 -178.6(5) . . . . ?
C7 N8 C9 N10 2.3(8) . . . . ?
C7 N8 C9 C13 -176.7(5) . . . . ?
N8 C9 N10 C11 -4.2(8) . . . . ?
C13 C9 N10 C11 174.9(5) . . . . ?
C9 N10 C11 N12 2.5(9) . . . . ?
C9 N10 C11 C19 -177.5(5) . . . . ?
N8 C7 N12 C11 -3.0(8) . . . . ?
C4 C7 N12 C11 177.1(5) . . . . ?
N10 C11 N12 C7 0.9(9) . . . . ?
C19 C11 N12 C7 -179.2(5) . . . . ?
N8 C9 C13 C14 22.7(8) . . . . ?
N10 C9 C13 C14 -156.5(6) . . . . ?
N8 C9 C13 C18 -155.6(6) . . . . ?
N10 C9 C13 C18 25.2(9) . . . . ?
C18 C13 C14 C15 -0.8(9) . . . . ?
C9 C13 C14 C15 -179.2(5) . . . . ?
C13 C14 C15 N16 1.3(9) . . . . ?
C14 C15 N16 C17 -0.4(9) . . . . ?
C14 C15 N16 Zn2 -179.9(4) . . . . ?
C15 N16 C17 C18 -0.8(10) . . . . ?
Zn2 N16 C17 C18 178.6(5) . . . . ?
N16 C17 C18 C13 1.2(10) . . . . ?
C14 C13 C18 C17 -0.3(9) . . . . ?
C9 C13 C18 C17 178.0(6) . . . . ?
N12 C11 C19 C20 -25.5(9) . . . . ?
N10 C11 C19 C20 154.5(6) . . . . ?
N12 C11 C19 C24 154.0(6) . . . . ?
N10 C11 C19 C24 -26.0(9) . . . . ?
C24 C19 C20 C21 -0.9(11) . . . . ?
C11 C19 C20 C21 178.6(6) . . . . ?
C19 C20 C21 N22 0.0(11) . . . . ?
C20 C21 N22 C23 0.0(10) . . . . ?
C20 C21 N22 Zn3 -178.7(6) . . . 6_575 ?
C21 N22 C23 C24 1.0(10) . . . . ?
Zn3 N22 C23 C24 179.7(5) 6_575 . . . ?
N22 C23 C24 C19 -2.0(11) . . . . ?
C20 C19 C24 C23 1.9(10) . . . . ?
C11 C19 C24 C23 -177.6(6) . . . . ?
C56 N51 C52 C53 -2.2(9) . . . . ?
Zn1 N51 C52 C53 176.1(5) . . . . ?
N51 C52 C53 C54 1.7(9) . . . . ?
C52 C53 C54 C55 0.9(9) . . . . ?
C52 C53 C54 C57 -177.5(5) . . . . ?
C53 C54 C55 C56 -2.9(10) . . . . ?
C57 C54 C55 C56 175.5(6) . . . . ?
C52 N51 C56 C55 0.0(11) . . . . ?
Zn1 N51 C56 C55 -178.2(6) . . . . ?
C54 C55 C56 N51 2.6(12) . . . . ?
C55 C54 C57 N58 -146.1(6) . . . . ?
C53 C54 C57 N58 32.2(8) . . . . ?
C55 C54 C57 N62 31.6(8) . . . . ?
C53 C54 C57 N62 -150.1(5) . . . . ?
N62 C57 N58 C59 -3.4(8) . . . . ?
C54 C57 N58 C59 174.0(5) . . . . ?
C57 N58 C59 N60 -0.1(8) . . . . ?
C57 N58 C59 C69 -179.1(5) . . . . ?
N58 C59 N60 C61 2.8(8) . . . . ?
C69 C59 N60 C61 -178.1(5) . . . . ?
C59 N60 C61 N62 -2.6(8) . . . . ?
C59 N60 C61 C63 178.3(5) . . . . ?
N60 C61 N62 C57 -0.4(8) . . . . ?
C63 C61 N62 C57 178.8(5) . . . . ?
N58 C57 N62 C61 3.7(8) . . . . ?
C54 C57 N62 C61 -173.8(5) . . . . ?
N62 C61 C63 C64 -167.6(5) . . . . ?
N60 C61 C63 C64 11.7(8) . . . . ?
N62 C61 C63 C68 11.0(8) . . . . ?
N60 C61 C63 C68 -169.8(6) . . . . ?
C68 C63 C64 C65 -5.0(9) . . . . ?
C61 C63 C64 C65 173.5(5) . . . . ?
C63 C64 C65 N66 1.8(9) . . . . ?
C64 C65 N66 C67 2.7(9) . . . . ?
C64 C65 N66 Zn3 -171.5(4) . . . . ?
C65 N66 C67 C68 -3.9(9) . . . . ?
Zn3 N66 C67 C68 170.6(5) . . . . ?
N66 C67 C68 C63 0.6(11) . . . . ?
C64 C63 C68 C67 3.9(9) . . . . ?
C61 C63 C68 C67 -174.7(6) . . . . ?
N60 C59 C69 C74 -179.0(5) . . . . ?
N58 C59 C69 C74 0.2(8) . . . . ?
N60 C59 C69 C70 0.0(8) . . . . ?
N58 C59 C69 C70 179.2(5) . . . . ?
C74 C69 C70 C71 0.4(9) . . . . ?
C59 C69 C70 C71 -178.6(5) . . . . ?
C69 C70 C71 N72 1.0(10) . . . . ?
C70 C71 N72 C73 -2.2(10) . . . . ?
C70 C71 N72 Zn2 179.7(5) . . . 8_566 ?
C71 N72 C73 C74 2.2(10) . . . . ?
Zn2 N72 C73 C74 -179.7(5) 8_566 . . . ?
N72 C73 C74 C69 -0.9(10) . . . . ?
C70 C69 C74 C73 -0.4(9) . . . . ?
C59 C69 C74 C73 178.6(6) . . . . ?
C105 C101 C102 C103 0.6(3) . . . . ?
C101 C102 C103 C104 -0.7(3) . . . . ?
C102 C103 C104 C105 0.5(6) . . . . ?
C102 C101 C105 C106 -177.9(7) . . . . ?
C102 C101 C105 C104 -0.2(6) . . . . ?
C103 C104 C105 C106 177.5(7) . . . . ?
C103 C104 C105 C101 -0.2(7) . . . . ?
C101 C105 C106 O107 -179.2(12) . . . . ?
C104 C105 C106 O107 3.6(18) . . . . ?
C112 C108 C109 C110 -0.1(3) . . . . ?
C108 C109 C110 C111 0.4(3) . . . . ?
C109 C110 C111 C112 -0.5(6) . . . . ?
C109 C108 C112 C113 179.8(7) . . . . ?
C109 C108 C112 C111 -0.3(6) . . . . ?
C110 C111 C112 C113 -179.5(8) . . . . ?
C110 C111 C112 C108 0.5(7) . . . . ?
C108 C112 C113 O114 -179.1(16) . . . . ?
C111 C112 C113 O114 1(2) . . . . ?
C205 C201 C202 C203 2.0(3) . . . . ?
C201 C202 C203 C204 -1.2(4) . . . . ?
C202 C203 C204 C205 -0.1(6) . . . . ?
C202 C201 C205 C206 -175.9(7) . . . . ?
C202 C201 C205 C204 -2.0(6) . . . . ?
C203 C204 C205 C206 175.0(7) . . . . ?
C203 C204 C205 C201 1.3(7) . . . . ?
C201 C205 C206 O207 2.7(16) . . . . ?
C204 C205 C206 O207 -170.0(10) . . . . ?
C212 C208 C209 C210 0.0 . . . . ?
C208 C209 C210 C211 0.0 . . . . ?
C209 C210 C211 C212 0.0 . . . . ?
C209 C208 C212 C213 179.8(5) . . . . ?
C209 C208 C212 C211 0.0 . . . . ?
C210 C211 C212 C213 -179.8(5) . . . . ?
C210 C211 C212 C208 0.0 . . . . ?
C208 C212 C213 O214 175.4(10) . . . . ?
C211 C212 C213 O214 -4.8(13) . . . . ?
C305 C301 C302 C303 -0.8 . . . . ?
C305 C301 C302 C313 157.4(11) . . . 2_655 ?
C305 C301 C302 C312 144(2) . . . 2_655 ?
C305 C301 C302 C312 144(2) . . . 2_655 ?
C301 C302 C303 C304 0.0 . . . . ?
C313 C302 C303 C304 -45.0(15) 2_655 . . . ?
C312 C302 C303 C304 -9.6(5) 2_655 . . . ?
C312 C302 C303 C304 -9.6(5) 2_655 . . . ?
C302 C303 C304 C305 0.8 . . . . ?
C302 C301 C305 C306 179.5 . . . . ?
C302 C301 C305 C304 1.2 . . . . ?
C302 C301 C305 C312 -156.1(12) . . . 2_655 ?
C302 C301 C305 C308 -152.8(7) . . . 2_655 ?
C303 C304 C305 C306 -179.6 . . . . ?
C303 C304 C305 C301 -1.3 . . . . ?
C303 C304 C305 C312 10.8(6) . . . 2_655 ?
C303 C304 C305 C308 67(2) . . . 2_655 ?
C301 C305 C306 O307 6.1(9) . . . . ?
C304 C305 C306 O307 -176.0(9) . . . . ?
C312 C305 C306 O307 -4.3(9) 2_655 . . . ?
C308 C305 C306 O307 -21.0(10) 2_655 . . . ?
C312 C308 C309 C310 0.1(4) . . . . ?
C305 C308 C309 C310 29.8(3) 2_655 . . . ?
C308 C309 C310 C311 1.2(2) . . . . ?
C309 C310 C311 C312 -2.1 . . . . ?
C309 C308 C312 C313 -179.9(8) . . . . ?
C305 C308 C312 C313 149.9(11) 2_655 . . . ?
C309 C308 C312 C311 -1.3(4) . . . . ?
C305 C308 C312 C311 -31.6(3) 2_655 . . . ?
C309 C308 C312 C302 69(2) . . . 2_655 ?
C305 C308 C312 C302 38(2) 2_655 . . 2_655 ?
C310 C311 C312 C308 2.1(2) . . . . ?
C310 C311 C312 C313 -179.2(8) . . . . ?
C310 C311 C312 C302 -143.6(5) . . . 2_655 ?
C308 C312 C313 O314 -180.0(15) . . . . ?
C311 C312 C313 O314 1.7(19) . . . . ?
C302 C312 C313 O314 -33.2(17) 2_655 . . . ?
C308 C312 C313 C302 -146.8(10) . . . 2_655 ?
C311 C312 C313 C302 34.9(10) . . . 2_655 ?
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 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C506 C501 C502 C503 -50(3) . . . . ?
C501 C502 C503 C504 55(3) . . . . ?
C502 C503 C504 C505 -59.6(19) . . . . ?
C502 C503 C504 C55B 0(3) . . . . ?
C55B C504 C505 C506 -44(3) . . . . ?
C503 C504 C505 C506 61.3(18) . . . . ?
C505 C504 C55B C506 43(3) . . . . ?
C503 C504 C55B C506 -54(5) . . . . ?
C502 C501 C506 C505 53(3) . . . . ?
C502 C501 C506 C55B -8(4) . . . . ?
C504 C505 C506 C501 -60(2) . . . . ?
C504 C505 C506 C55B 44(3) . . . . ?
C504 C55B C506 C501 60(6) . . . . ?
C504 C55B C506 C505 -43(3) . . . . ?

_refine_diff_density_max         0.941
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.115

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_mm419
_database_code_depnum_ccdc_archive 'CCDC 1539651'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-05-02 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         
'2(C36 H24 I6 N12 Zn3), 2(C10 H10 Fe), C6 H5 N O2, 4(C6 H12) [+ solvent]'
_chemical_formula_sum            'C122 H121 Fe2 I12 N25 O2 Zn6 [+ solvent]'
_chemical_formula_weight         3996.15

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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.0063(17)
_cell_length_b                   15.0958(7)
_cell_length_c                   30.2162(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.0881(19)
_cell_angle_gamma                90
_cell_volume                     15613.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9588
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             7648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    3.508
_shelx_estimated_absorpt_T_min   0.486
_shelx_estimated_absorpt_T_max   0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6042
_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            134042
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -41
_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         1.190
_diffrn_reflns_theta_max         25.442
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14326
_reflns_number_gt                12111
_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)+(0.0510P)²+295.4864P] 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         14326
_refine_ls_number_parameters     810
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.091
_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 0.37178(3) -0.09172(6) 0.44920(4) 0.0522(3) Uani 1 1 d . . . . .
I2 I 0.3874(4) -0.2372(8) 0.4100(9) 0.108(4) Uani 0.28(5) 1 d . . P A 1
I3B I 0.35327(3) -0.07000(8) 0.52422(3) 0.1119(4) Uani 1 1 d . . . . .
I2B I 0.3835(2) -0.2392(2) 0.4185(3) 0.0917(14) Uani 0.72(5) 1 d . . P A 2
Zn4 Zn 0.1736(3) 0.6414(8) 0.2724(3) 0.0399(10) Uani 0.63(3) 1 d . . P B 1
I5 I 0.12869(16) 0.6627(4) 0.19539(16) 0.0633(9) Uani 0.63(3) 1 d . . P B 1
I6 I 0.23283(14) 0.7398(3) 0.29605(12) 0.0630(10) Uani 0.63(3) 1 d . . P B 1
Zn4B Zn 0.1792(7) 0.6417(14) 0.2811(8) 0.061(4) Uani 0.37(3) 1 d . . P B 4
I5B I 0.1386(7) 0.6764(11) 0.2032(6) 0.096(3) Uani 0.37(3) 1 d . . P B 4
I6B I 0.2414(5) 0.7248(10) 0.3123(11) 0.113(5) Uani 0.37(3) 1 d . . P B 4
Zn7 Zn 0.08051(3) -0.11966(5) 0.09369(3) 0.0375(2) Uani 1 1 d . . . . .
I8 I 0.11580(2) -0.23401(4) 0.05670(2) 0.0656(2) Uani 1 1 d . . . . .
I9 I 0.02662(2) -0.14522(5) 0.13634(2) 0.06527(19) Uani 1 1 d . . . . .
N10 N 0.32926(18) -0.0283(4) 0.4028(2) 0.0422(15) Uani 1 1 d . . . . .
C11 C 0.3235(2) 0.0575(5) 0.4061(3) 0.052(2) Uani 1 1 d . . . . .
H11 H 0.3394 0.0889 0.4304 0.062 Uiso 1 1 calc R U . . .
C12 C 0.2956(2) 0.1043(5) 0.3763(3) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.2934 0.1666 0.3795 0.061 Uiso 1 1 calc R U . . .
C13 C 0.2710(2) 0.0604(4) 0.3420(2) 0.0355(16) Uani 1 1 d . . . . .
C14 C 0.2762(3) -0.0299(5) 0.3388(3) 0.066(3) Uani 1 1 d . . . . .
H14 H 0.2600 -0.0632 0.3155 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3052(3) -0.0711(5) 0.3702(3) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.3080 -0.1335 0.3683 0.073 Uiso 1 1 calc R U . . .
C16 C 0.2400(2) 0.1068(5) 0.3092(2) 0.0380(16) Uani 1 1 d . . . . .
N17 N 0.23472(18) 0.1920(4) 0.3141(2) 0.0380(14) Uani 1 1 d . . . . .
C18 C 0.2065(2) 0.2281(5) 0.2830(2) 0.0370(16) Uani 1 1 d . . . . .
N19 N 0.18314(18) 0.1839(4) 0.2491(2) 0.0399(14) Uani 1 1 d . . . . .
C20 C 0.1920(2) 0.0980(5) 0.2469(2) 0.0354(16) Uani 1 1 d . . . . .
N21 N 0.22108(18) 0.0566(4) 0.2750(2) 0.0396(14) Uani 1 1 d . . . . .
C22 C 0.1997(2) 0.3257(5) 0.2835(3) 0.0419(18) Uani 1 1 d . . . . .
C23 C 0.2224(2) 0.3812(5) 0.3146(3) 0.0472(19) Uani 1 1 d . . . . .
H23 H 0.2423 0.3580 0.3380 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2156(3) 0.4709(5) 0.3110(3) 0.048(2) Uani 1 1 d . . . . .
H24 H 0.2318 0.5091 0.3319 0.058 Uiso 1 1 calc R U . . .
N25 N 0.1877(2) 0.5067(4) 0.2800(2) 0.0447(15) Uani 1 1 d . . . . .
C26 C 0.1658(3) 0.4528(6) 0.2501(4) 0.069(3) Uani 1 1 d . . . . .
H26 H 0.1456 0.4776 0.2275 0.083 Uiso 1 1 calc R U . . .
C27 C 0.1714(3) 0.3634(5) 0.2507(3) 0.067(3) Uani 1 1 d . . . . .
H27 H 0.1557 0.3272 0.2283 0.080 Uiso 1 1 calc R U . . .
C28 C 0.1689(2) 0.0472(4) 0.2084(2) 0.0372(16) Uani 1 1 d . . . . .
C29 C 0.1753(2) -0.0420(5) 0.2017(3) 0.0429(18) Uani 1 1 d . . . . .
H29 H 0.1960 -0.0725 0.2209 0.051 Uiso 1 1 calc R U . . .
C30 C 0.1510(2) -0.0858(5) 0.1665(3) 0.0429(18) Uani 1 1 d . . . . .
H30 H 0.1554 -0.1470 0.1623 0.051 Uiso 1 1 calc R U . . .
N31 N 0.12197(18) -0.0468(4) 0.1386(2) 0.0394(14) Uani 1 1 d . . . . .
C32 C 0.1166(3) 0.0383(5) 0.1447(3) 0.070(3) Uani 1 1 d . . . . .
H32 H 0.0957 0.0671 0.1248 0.083 Uiso 1 1 calc R U . . .
C33 C 0.1395(3) 0.0878(5) 0.1781(3) 0.067(3) Uani 1 1 d . . . . .
H33 H 0.1351 0.1496 0.1802 0.080 Uiso 1 1 calc R U . . .
N34 N 0.06208(17) -0.0216(4) 0.0457(2) 0.0369(13) Uani 1 1 d . . . . .
C35 C 0.0349(2) 0.0384(5) 0.0500(3) 0.0404(17) Uani 1 1 d . . . . .
H35 H 0.0196 0.0287 0.0720 0.048 Uiso 1 1 calc R U . . .
C36 C 0.0284(2) 0.1133(5) 0.0239(3) 0.0378(16) Uani 1 1 d . . . . .
H36 H 0.0092 0.1550 0.0285 0.045 Uiso 1 1 calc R U . . .
C37 C 0.04944(19) 0.1279(4) -0.0086(2) 0.0310(14) Uani 1 1 d . . . . .
C38 C 0.0758(2) 0.0640(5) -0.0148(3) 0.049(2) Uani 1 1 d . . . . .
H38 H 0.0901 0.0704 -0.0381 0.058 Uiso 1 1 calc R U . . .
C39 C 0.0814(2) -0.0085(5) 0.0126(3) 0.0458(19) Uani 1 1 d . . . . .
H39 H 0.0999 -0.0517 0.0079 0.055 Uiso 1 1 calc R U . . .
C40 C 0.04525(19) 0.2103(5) -0.0356(2) 0.0336(15) Uani 1 1 d . . . . .
N41 N 0.01792(17) 0.2680(4) -0.0295(2) 0.0383(14) Uani 1 1 d . . . . .
C42 C 0.01408(19) 0.3381(5) -0.0577(2) 0.0349(15) Uani 1 1 d . . . . .
N43 N 0.03515(18) 0.3545(4) -0.0884(2) 0.0396(14) Uani 1 1 d . . . . .
C44 C 0.0633(2) 0.2955(5) -0.0892(2) 0.0381(16) Uani 1 1 d . . . . .
N45 N 0.06913(17) 0.2224(4) -0.0644(2) 0.0382(14) Uani 1 1 d . . . . .
C46 C -0.0183(2) 0.4002(5) -0.0552(2) 0.0355(15) Uani 1 1 d . . . . .
C47 C -0.0340(2) 0.4054(5) -0.0171(3) 0.0460(19) Uani 1 1 d . . . . .
H47 H -0.0236 0.3698 0.0085 0.055 Uiso 1 1 calc R U . . .
C48 C -0.0642(2) 0.4610(6) -0.0159(3) 0.0474(19) Uani 1 1 d . . . . .
H48 H -0.0744 0.4634 0.0109 0.057 Uiso 1 1 calc R U . . .
N49 N -0.08034(18) 0.5128(4) -0.0510(2) 0.0421(15) Uani 1 1 d . . . . .
C50 C -0.0654(3) 0.5064(8) -0.0873(3) 0.077(3) Uani 1 1 d . . . . .
H50 H -0.0765 0.5420 -0.1127 0.092 Uiso 1 1 calc R U . . .
C51 C -0.0347(3) 0.4516(7) -0.0911(3) 0.067(3) Uani 1 1 d . . . . .
H51 H -0.0252 0.4498 -0.1183 0.081 Uiso 1 1 calc R U . . .
C52 C 0.0900(2) 0.3120(5) -0.1205(3) 0.0398(17) Uani 1 1 d . . . . .
C53 C 0.1238(3) 0.2652(6) -0.1164(3) 0.057(2) Uani 1 1 d . . . . .
H53 H 0.1300 0.2202 -0.0941 0.068 Uiso 1 1 calc R U . . .
C54 C 0.1492(3) 0.2834(6) -0.1447(3) 0.056(2) Uani 1 1 d . . . . .
H54 H 0.1732 0.2520 -0.1407 0.067 Uiso 1 1 calc R U . . .
N55 N 0.1408(2) 0.3442(4) -0.1777(2) 0.0457(16) Uani 1 1 d . . . . .
C56 C 0.1080(3) 0.3891(7) -0.1811(4) 0.071(3) Uani 1 1 d . . . . .
H56 H 0.1018 0.4325 -0.2042 0.085 Uiso 1 1 calc R U . . .
C57 C 0.0826(3) 0.3763(6) -0.1530(3) 0.060(2) Uani 1 1 d . . . . .
H57 H 0.0599 0.4120 -0.1560 0.073 Uiso 1 1 calc R U . . .
Fe61 Fe 0.21794(6) 0.07369(18) 1.02151(7) 0.1080(7) Uani 1 1 d . . . . .
C62 C 0.1993(4) 0.0706(16) 1.0816(5) 0.179(11) Uani 1 1 d G . . . .
H62 H 0.1739 0.0845 1.0862 0.215 Uiso 1 1 calc R U . . .
C63 C 0.2306(8) 0.1312(10) 1.0838(5) 0.220(14) Uani 1 1 d G . . . .
H63 H 0.2299 0.1928 1.0901 0.263 Uiso 1 1 calc R U . . .
C64 C 0.2632(4) 0.0837(17) 1.0749(5) 0.211(17) Uani 1 1 d G . . . .
H64 H 0.2881 0.1079 1.0742 0.253 Uiso 1 1 calc R U . . .
C65 C 0.2520(5) -0.0063(14) 1.0672(5) 0.158(10) Uani 1 1 d G . . . .
H65 H 0.2681 -0.0530 1.0605 0.189 Uiso 1 1 calc R U . . .
C66 C 0.2125(5) -0.0144(12) 1.0714(5) 0.154(8) Uani 1 1 d G . . . .
H66 H 0.1975 -0.0674 1.0679 0.185 Uiso 1 1 calc R U . . .
C67 C 0.1736(3) 0.1250(11) 0.9759(4) 0.132(7) Uani 1 1 d G . . . .
H67 H 0.1504 0.1489 0.9827 0.158 Uiso 1 1 calc R U . . .
C68 C 0.2084(5) 0.1727(9) 0.9748(5) 0.137(7) Uani 1 1 d G . . . .
H68 H 0.2125 0.2341 0.9807 0.164 Uiso 1 1 calc R U . . .
C69 C 0.2359(3) 0.1124(15) 0.9633(5) 0.164(10) Uani 1 1 d G . . . .
H69 H 0.2616 0.1264 0.9602 0.197 Uiso 1 1 calc R U . . .
C70 C 0.2181(5) 0.0274(11) 0.9573(4) 0.167(9) Uani 1 1 d G . . . .
H70 H 0.2299 -0.0253 0.9495 0.200 Uiso 1 1 calc R U . . .
C71 C 0.1796(5) 0.0352(9) 0.9651(5) 0.134(6) Uani 1 1 d G . . . .
H71 H 0.1612 -0.0114 0.9634 0.161 Uiso 1 1 calc R U . . .
C81 C 0.1307(7) 0.0734(17) 0.8021(11) 0.25(2) Uani 1 1 d D . . . .
H81A H 0.1394 0.1279 0.8196 0.297 Uiso 1 1 calc R U . . .
H81B H 0.1500 0.0616 0.7831 0.297 Uiso 1 1 calc R U . . .
C82 C 0.1339(8) -0.001(3) 0.8357(15) 0.39(3) Uani 1 1 d D . . . .
H82A H 0.1352 -0.0589 0.8205 0.463 Uiso 1 1 calc R U . . .
H82B H 0.1577 0.0056 0.8598 0.463 Uiso 1 1 calc R U . . .
C83 C 0.0983(12) 0.003(2) 0.8553(7) 0.38(4) Uani 1 1 d D . . . .
H83A H 0.0968 0.0608 0.8704 0.459 Uiso 1 1 calc R U . . .
H83B H 0.0986 -0.0448 0.8778 0.459 Uiso 1 1 calc R U . . .
C84 C 0.0641(8) -0.008(2) 0.8160(14) 0.37(3) Uani 1 1 d D . . . .
H84A H 0.0691 -0.0567 0.7960 0.442 Uiso 1 1 calc R U . . .
H84B H 0.0400 -0.0220 0.8270 0.442 Uiso 1 1 calc R U . . .
C85 C 0.0597(7) 0.078(3) 0.7912(13) 0.36(3) Uani 1 1 d D . . . .
H85A H 0.0356 0.0767 0.7673 0.430 Uiso 1 1 calc R U . . .
H85B H 0.0573 0.1265 0.8125 0.430 Uiso 1 1 calc R U . . .
C86 C 0.0931(11) 0.095(3) 0.7709(10) 0.34(3) Uani 1 1 d D . . . .
H86A H 0.0931 0.1577 0.7621 0.406 Uiso 1 1 calc R U . . .
H86B H 0.0906 0.0583 0.7432 0.406 Uiso 1 1 calc R U . . .
C91 C 0.4966(18) 1.275(8) 0.8611(17) 0.58(2) Uani 1 1 d D U . . .
H91A H 0.5252 1.2787 0.8634 0.692 Uiso 1 1 calc R U . . .
H91B H 0.4917 1.2860 0.8917 0.692 Uiso 1 1 calc R U . . .
C92 C 0.477(2) 1.348(3) 0.830(4) 0.58(2) Uani 1 1 d D U . . .
H92A H 0.4977 1.3925 0.8281 0.697 Uiso 1 1 calc R U . . .
H92B H 0.4580 1.3769 0.8448 0.697 Uiso 1 1 calc R U . . .
C93 C 0.457(2) 1.324(6) 0.782(3) 0.58(2) Uani 1 1 d D U . . .
H93A H 0.4372 1.3706 0.7713 0.696 Uiso 1 1 calc R U . . .
H93B H 0.4765 1.3272 0.7628 0.696 Uiso 1 1 calc R U . . .
C94 C 0.4368(19) 1.235(7) 0.774(2) 0.58(2) Uani 1 1 d D U . . .
H94A H 0.4429 1.2093 0.7464 0.697 Uiso 1 1 calc R U . . .
H94B H 0.4082 1.2457 0.7682 0.697 Uiso 1 1 calc R U . . .
C95 C 0.447(3) 1.168(4) 0.812(3) 0.58(2) Uani 1 1 d D U . . .
H95A H 0.4248 1.1645 0.8276 0.693 Uiso 1 1 calc R U . . .
H95B H 0.4489 1.1089 0.7979 0.693 Uiso 1 1 calc R U . . .
C96 C 0.484(3) 1.181(5) 0.848(3) 0.58(2) Uani 1 1 d D U . . .
H96A H 0.4807 1.1498 0.8755 0.695 Uiso 1 1 calc R U . . .
H96B H 0.5056 1.1520 0.8370 0.695 Uiso 1 1 calc R U . . .
C111 C 1.0034(8) 0.4683(11) 0.7344(9) 0.125(7) Uani 0.5 1 d G U P C 5
H111 H 1.0051 0.5270 0.7236 0.150 Uiso 0.5 1 calc R U P C 5
C112 C 1.0257(6) 0.4012(14) 0.7208(7) 0.117(7) Uani 0.5 1 d G U P C 5
H112 H 1.0426 0.4141 0.7008 0.140 Uiso 0.5 1 calc R U P C 5
C113 C 1.0232(6) 0.3153(12) 0.7365(8) 0.109(7) Uani 0.5 1 d G U P C 5
H503 H 1.0384 0.2695 0.7273 0.131 Uiso 0.5 1 calc R U P C 5
C114 C 0.9986(7) 0.2965(11) 0.7658(8) 0.116(7) Uani 0.5 1 d G U P C 5
H114 H 0.9969 0.2378 0.7766 0.140 Uiso 0.5 1 calc R U P C 5
C115 C 0.9763(6) 0.3635(13) 0.7794(7) 0.102(6) Uani 0.5 1 d G U P C 5
H115 H 0.9594 0.3506 0.7994 0.123 Uiso 0.5 1 calc R U P C 5
C116 C 0.9788(7) 0.4494(12) 0.7637(9) 0.120(7) Uani 0.5 1 d DG U P C 5
N117 N 0.9558(7) 0.519(2) 0.7700(7) 0.153(8) Uani 0.5 1 d D U P C 5
O118 O 0.9345(8) 0.522(2) 0.8003(10) 0.185(10) Uani 0.5 1 d D U P C 5
O119 O 0.9519(11) 0.5919(19) 0.7471(12) 0.223(12) Uani 0.5 1 d D U P C 5


_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 2.055(6) . ?
Zn1 N49 2.057(6) 8_556 ?
Zn1 I2B 2.479(6) . ?
Zn1 I3B 2.5062(16) . ?
Zn1 I2 2.607(16) . ?
Zn4 N55 2.087(14) 6_566 ?
Zn4 N25 2.093(13) . ?
Zn4 I6 2.528(12) . ?
Zn4 I5 2.542(9) . ?
Zn4B N55 2.03(2) 6_566 ?
Zn4B N25 2.06(2) . ?
Zn4B I6B 2.52(2) . ?
Zn4B I5B 2.537(17) . ?
Zn7 N34 2.079(6) . ?
Zn7 N31 2.081(6) . ?
Zn7 I8 2.5165(11) . ?
Zn7 I9 2.5273(11) . ?
N10 C15 1.322(10) . ?
N10 C11 1.319(10) . ?
C11 C12 1.376(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(11) . ?
C13 C16 1.484(10) . ?
C14 C15 1.385(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N17 1.312(9) . ?
C16 N21 1.340(9) . ?
N17 C18 1.330(9) . ?
C18 N19 1.346(9) . ?
C18 C22 1.493(10) . ?
N19 C20 1.338(9) . ?
C20 N21 1.338(9) . ?
C20 C28 1.483(9) . ?
C22 C27 1.369(12) . ?
C22 C23 1.382(10) . ?
C23 C24 1.376(11) . ?
C23 H23 0.9500 . ?
C24 N25 1.319(10) . ?
C24 H24 0.9500 . ?
N25 C26 1.333(11) . ?
C26 C27 1.364(12) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.371(11) . ?
C28 C29 1.386(10) . ?
C29 C30 1.383(10) . ?
C29 H29 0.9500 . ?
C30 N31 1.315(9) . ?
C30 H30 0.9500 . ?
N31 C32 1.317(10) . ?
C32 C33 1.372(11) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
N34 C39 1.333(10) . ?
N34 C35 1.341(10) . ?
C35 C36 1.369(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.365(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(10) . ?
C37 C40 1.477(9) . ?
C38 C39 1.361(11) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 N41 1.335(9) . ?
C40 N45 1.340(9) . ?
N41 C42 1.347(9) . ?
C42 N43 1.325(10) . ?
C42 C46 1.485(10) . ?
N43 C44 1.332(10) . ?
C44 N45 1.325(9) . ?
C44 C52 1.484(11) . ?
C46 C51 1.359(11) . ?
C46 C47 1.379(11) . ?
C47 C48 1.357(11) . ?
C47 H47 0.9500 . ?
C48 N49 1.342(10) . ?
C48 H48 0.9500 . ?
N49 C50 1.316(12) . ?
N49 Zn1 2.057(6) 8_455 ?
C50 C51 1.380(13) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.367(11) . ?
C52 C53 1.361(11) . ?
C53 C54 1.384(12) . ?
C53 H53 0.9500 . ?
C54 N55 1.342(11) . ?
C54 H54 0.9500 . ?
N55 C56 1.319(11) . ?
N55 Zn4B 2.03(2) 6_565 ?
N55 Zn4 2.087(14) 6_565 ?
C56 C57 1.366(13) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C62 C66 1.4200 . ?
C62 C63 1.4200 . ?
C62 H62 0.9500 . ?
C63 C64 1.4200 . ?
C63 H63 0.9500 . ?
C64 C65 1.4200 . ?
C64 H64 0.9500 . ?
C65 C66 1.4200 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.4200 . ?
C67 C71 1.4200 . ?
C67 H67 0.9500 . ?
C68 C69 1.4200 . ?
C68 H68 0.9500 . ?
C69 C70 1.4200 . ?
C69 H69 0.9500 . ?
C70 C71 1.4200 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C81 C86 1.485(18) . ?
C81 C82 1.505(19) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.489(18) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.510(19) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.490(19) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.449(18) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C91 C96 1.507(19) . ?
C91 C92 1.512(19) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.52(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.510(19) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.522(19) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.52(2) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C111 H111 0.9500 . ?
C112 C113 1.3900 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 H503 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 N117 1.37(4) . ?
N117 O119 1.29(3) . ?
N117 O118 1.29(3) . ?

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 N49 101.7(2) . 8_556 ?
N10 Zn1 I2B 108.4(2) . . ?
N49 Zn1 I2B 108.7(3) 8_556 . ?
N10 Zn1 I3B 105.6(2) . . ?
N49 Zn1 I3B 106.95(19) 8_556 . ?
I2B Zn1 I3B 123.4(3) . . ?
N10 Zn1 I2 105.9(4) . . ?
N49 Zn1 I2 103.8(5) 8_556 . ?
I3B Zn1 I2 129.8(6) . . ?
N55 Zn4 N25 100.1(5) 6_566 . ?
N55 Zn4 I6 106.1(5) 6_566 . ?
N25 Zn4 I6 112.3(5) . . ?
N55 Zn4 I5 108.6(5) 6_566 . ?
N25 Zn4 I5 108.0(5) . . ?
I6 Zn4 I5 119.8(4) . . ?
N55 Zn4B N25 103.3(10) 6_566 . ?
N55 Zn4B I6B 110.5(8) 6_566 . ?
N25 Zn4B I6B 112.5(9) . . ?
N55 Zn4B I5B 103.5(9) 6_566 . ?
N25 Zn4B I5B 104.1(8) . . ?
I6B Zn4B I5B 121.2(9) . . ?
N34 Zn7 N31 98.7(2) . . ?
N34 Zn7 I8 106.72(18) . . ?
N31 Zn7 I8 108.17(18) . . ?
N34 Zn7 I9 108.00(18) . . ?
N31 Zn7 I9 103.97(19) . . ?
I8 Zn7 I9 127.59(4) . . ?
C15 N10 C11 116.9(7) . . ?
C15 N10 Zn1 122.5(5) . . ?
C11 N10 Zn1 120.5(5) . . ?
N10 C11 C12 123.7(7) . . ?
N10 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C13 C12 C11 119.5(7) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 117.4(7) . . ?
C12 C13 C16 122.2(7) . . ?
C14 C13 C16 120.5(6) . . ?
C13 C14 C15 118.9(7) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N10 C15 C14 123.5(8) . . ?
N10 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
N17 C16 N21 125.7(7) . . ?
N17 C16 C13 119.2(6) . . ?
N21 C16 C13 115.0(6) . . ?
C16 N17 C18 115.0(6) . . ?
N17 C18 N19 125.3(6) . . ?
N17 C18 C22 119.6(6) . . ?
N19 C18 C22 115.1(6) . . ?
C20 N19 C18 114.2(6) . . ?
N21 C20 N19 125.1(6) . . ?
N21 C20 C28 118.2(6) . . ?
N19 C20 C28 116.6(6) . . ?
C20 N21 C16 114.4(6) . . ?
C27 C22 C23 117.8(7) . . ?
C27 C22 C18 119.7(7) . . ?
C23 C22 C18 122.3(7) . . ?
C24 C23 C22 118.5(7) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
N25 C24 C23 123.4(7) . . ?
N25 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C24 N25 C26 117.8(7) . . ?
C24 N25 Zn4B 118.7(9) . . ?
C26 N25 Zn4B 123.4(9) . . ?
C24 N25 Zn4 126.7(6) . . ?
C26 N25 Zn4 115.5(6) . . ?
N25 C26 C27 122.3(8) . . ?
N25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C22 120.1(8) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C33 C28 C29 117.2(7) . . ?
C33 C28 C20 120.1(7) . . ?
C29 C28 C20 122.7(6) . . ?
C30 C29 C28 119.1(7) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
N31 C30 C29 123.1(7) . . ?
N31 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C30 N31 C32 117.5(6) . . ?
C30 N31 Zn7 121.3(5) . . ?
C32 N31 Zn7 120.4(5) . . ?
N31 C32 C33 123.7(7) . . ?
N31 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C28 C33 C32 119.3(7) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C39 N34 C35 117.0(6) . . ?
C39 N34 Zn7 119.8(5) . . ?
C35 N34 Zn7 122.4(5) . . ?
N34 C35 C36 122.6(7) . . ?
N34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C37 C36 C35 119.9(7) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 117.6(7) . . ?
C36 C37 C40 121.8(6) . . ?
C38 C37 C40 120.6(7) . . ?
C39 C38 C37 119.9(8) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
N34 C39 C38 122.9(7) . . ?
N34 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
N41 C40 N45 124.2(6) . . ?
N41 C40 C37 117.7(6) . . ?
N45 C40 C37 118.1(6) . . ?
C40 N41 C42 113.9(6) . . ?
N43 C42 N41 126.4(6) . . ?
N43 C42 C46 117.4(6) . . ?
N41 C42 C46 116.1(6) . . ?
C42 N43 C44 114.1(6) . . ?
N45 C44 N43 125.1(7) . . ?
N45 C44 C52 117.2(7) . . ?
N43 C44 C52 117.8(6) . . ?
C44 N45 C40 116.0(6) . . ?
C51 C46 C47 117.2(7) . . ?
C51 C46 C42 121.3(7) . . ?
C47 C46 C42 121.4(7) . . ?
C48 C47 C46 120.5(7) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
N49 C48 C47 122.7(8) . . ?
N49 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C50 N49 C48 116.2(7) . . ?
C50 N49 Zn1 120.7(5) . 8_455 ?
C48 N49 Zn1 122.9(6) . 8_455 ?
N49 C50 C51 124.4(8) . . ?
N49 C50 H50 117.8 . . ?
C51 C50 H50 117.8 . . ?
C46 C51 C50 118.9(9) . . ?
C46 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C57 C52 C53 117.7(8) . . ?
C57 C52 C44 121.8(7) . . ?
C53 C52 C44 120.5(7) . . ?
C52 C53 C54 119.9(8) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
N55 C54 C53 121.8(8) . . ?
N55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C56 N55 C54 117.4(7) . . ?
C56 N55 Zn4B 125.3(9) . 6_565 ?
C54 N55 Zn4B 117.3(9) . 6_565 ?
C56 N55 Zn4 119.5(7) . 6_565 ?
C54 N55 Zn4 122.7(6) . 6_565 ?
N55 C56 C57 123.3(9) . . ?
N55 C56 H56 118.3 . . ?
C57 C56 H56 118.3 . . ?
C52 C57 C56 119.8(8) . . ?
C52 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C66 C62 C63 108.0 . . ?
C66 C62 H62 126.0 . . ?
C63 C62 H62 126.0 . . ?
C64 C63 C62 108.0 . . ?
C64 C63 H63 126.0 . . ?
C62 C63 H63 126.0 . . ?
C63 C64 C65 108.0 . . ?
C63 C64 H64 126.0 . . ?
C65 C64 H64 126.0 . . ?
C66 C65 C64 108.0 . . ?
C66 C65 H65 126.0 . . ?
C64 C65 H65 126.0 . . ?
C65 C66 C62 108.0 . . ?
C65 C66 H66 126.0 . . ?
C62 C66 H66 126.0 . . ?
C68 C67 C71 108.0 . . ?
C68 C67 H67 126.0 . . ?
C71 C67 H67 126.0 . . ?
C67 C68 C69 108.0 . . ?
C67 C68 H68 126.0 . . ?
C69 C68 H68 126.0 . . ?
C70 C69 C68 108.0 . . ?
C70 C69 H69 126.0 . . ?
C68 C69 H69 126.0 . . ?
C69 C70 C71 108.0 . . ?
C69 C70 H70 126.0 . . ?
C71 C70 H70 126.0 . . ?
C67 C71 C70 108.0 . . ?
C67 C71 H71 126.0 . . ?
C70 C71 H71 126.0 . . ?
C86 C81 C82 121(2) . . ?
C86 C81 H81A 107.0 . . ?
C82 C81 H81A 107.0 . . ?
C86 C81 H81B 107.0 . . ?
C82 C81 H81B 107.0 . . ?
H81A C81 H81B 106.7 . . ?
C83 C82 C81 106.5(14) . . ?
C83 C82 H82A 110.4 . . ?
C81 C82 H82A 110.4 . . ?
C83 C82 H82B 110.4 . . ?
C81 C82 H82B 110.4 . . ?
H82A C82 H82B 108.6 . . ?
C82 C83 C84 105.9(14) . . ?
C82 C83 H83A 110.5 . . ?
C84 C83 H83A 110.5 . . ?
C82 C83 H83B 110.5 . . ?
C84 C83 H83B 110.5 . . ?
H83A C83 H83B 108.7 . . ?
C85 C84 C83 106.2(15) . . ?
C85 C84 H84A 110.5 . . ?
C83 C84 H84A 110.5 . . ?
C85 C84 H84B 110.5 . . ?
C83 C84 H84B 110.5 . . ?
H84A C84 H84B 108.7 . . ?
C86 C85 C84 111.0(18) . . ?
C86 C85 H85A 109.4 . . ?
C84 C85 H85A 109.4 . . ?
C86 C85 H85B 109.4 . . ?
C84 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
C85 C86 C81 112.3(17) . . ?
C85 C86 H86A 109.1 . . ?
C81 C86 H86A 109.1 . . ?
C85 C86 H86B 109.1 . . ?
C81 C86 H86B 109.1 . . ?
H86A C86 H86B 107.9 . . ?
C96 C91 C92 116.6(17) . . ?
C96 C91 H91A 108.1 . . ?
C92 C91 H91A 108.1 . . ?
C96 C91 H91B 108.1 . . ?
C92 C91 H91B 108.1 . . ?
H91A C91 H91B 107.3 . . ?
C91 C92 C93 119(2) . . ?
C91 C92 H92A 107.6 . . ?
C93 C92 H92A 107.6 . . ?
C91 C92 H92B 107.6 . . ?
C93 C92 H92B 107.6 . . ?
H92A C92 H92B 107.1 . . ?
C94 C93 C92 118(2) . . ?
C94 C93 H93A 107.8 . . ?
C92 C93 H93A 107.8 . . ?
C94 C93 H93B 107.8 . . ?
C92 C93 H93B 107.8 . . ?
H93A C93 H93B 107.1 . . ?
C93 C94 C95 116.8(17) . . ?
C93 C94 H94A 108.1 . . ?
C95 C94 H94A 108.1 . . ?
C93 C94 H94B 108.1 . . ?
C95 C94 H94B 108.1 . . ?
H94A C94 H94B 107.3 . . ?
C96 C95 C94 118(2) . . ?
C96 C95 H95A 107.8 . . ?
C94 C95 H95A 107.8 . . ?
C96 C95 H95B 107.8 . . ?
C94 C95 H95B 107.8 . . ?
H95A C95 H95B 107.1 . . ?
C91 C96 C95 119(2) . . ?
C91 C96 H96A 107.7 . . ?
C95 C96 H96A 107.7 . . ?
C91 C96 H96B 107.7 . . ?
C95 C96 H96B 107.7 . . ?
H96A C96 H96B 107.1 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 H111 120.0 . . ?
C116 C111 H111 120.0 . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H503 120.0 . . ?
C114 C113 H503 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
N117 C116 C115 126.4(14) . . ?
N117 C116 C111 113.2(14) . . ?
C115 C116 C111 120.0 . . ?
O119 N117 O118 110(4) . . ?
O119 N117 C116 125(2) . . ?
O118 N117 C116 124(2) . . ?

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
C15 N10 C11 C12 -3.7(14) . . . . ?
Zn1 N10 C11 C12 180.0(7) . . . . ?
N10 C11 C12 C13 2.7(15) . . . . ?
C11 C12 C13 C14 -1.0(14) . . . . ?
C11 C12 C13 C16 179.0(8) . . . . ?
C12 C13 C14 C15 0.5(15) . . . . ?
C16 C13 C14 C15 -179.5(9) . . . . ?
C11 N10 C15 C14 3.2(15) . . . . ?
Zn1 N10 C15 C14 179.5(9) . . . . ?
C13 C14 C15 N10 -1.7(17) . . . . ?
C12 C13 C16 N17 -2.8(12) . . . . ?
C14 C13 C16 N17 177.3(9) . . . . ?
C12 C13 C16 N21 173.4(8) . . . . ?
C14 C13 C16 N21 -6.6(12) . . . . ?
N21 C16 N17 C18 3.8(12) . . . . ?
C13 C16 N17 C18 179.6(7) . . . . ?
C16 N17 C18 N19 2.1(12) . . . . ?
C16 N17 C18 C22 -176.0(7) . . . . ?
N17 C18 N19 C20 -3.8(11) . . . . ?
C22 C18 N19 C20 174.3(7) . . . . ?
C18 N19 C20 N21 0.0(11) . . . . ?
C18 N19 C20 C28 -176.2(7) . . . . ?
N19 C20 N21 C16 5.0(11) . . . . ?
C28 C20 N21 C16 -178.9(7) . . . . ?
N17 C16 N21 C20 -7.1(12) . . . . ?
C13 C16 N21 C20 177.0(7) . . . . ?
N17 C18 C22 C27 178.0(9) . . . . ?
N19 C18 C22 C27 -0.3(12) . . . . ?
N17 C18 C22 C23 1.6(13) . . . . ?
N19 C18 C22 C23 -176.7(8) . . . . ?
C27 C22 C23 C24 -0.2(14) . . . . ?
C18 C22 C23 C24 176.2(8) . . . . ?
C22 C23 C24 N25 1.9(14) . . . . ?
C23 C24 N25 C26 -1.7(14) . . . . ?
C23 C24 N25 Zn4B 176.7(10) . . . . ?
C23 C24 N25 Zn4 178.1(8) . . . . ?
C24 N25 C26 C27 -0.1(16) . . . . ?
Zn4B N25 C26 C27 -178.4(12) . . . . ?
Zn4 N25 C26 C27 -179.9(10) . . . . ?
N25 C26 C27 C22 1.7(19) . . . . ?
C23 C22 C27 C26 -1.5(16) . . . . ?
C18 C22 C27 C26 -178.0(10) . . . . ?
N21 C20 C28 C33 -178.2(9) . . . . ?
N19 C20 C28 C33 -1.7(12) . . . . ?
N21 C20 C28 C29 2.7(12) . . . . ?
N19 C20 C28 C29 179.2(8) . . . . ?
C33 C28 C29 C30 -2.9(13) . . . . ?
C20 C28 C29 C30 176.3(8) . . . . ?
C28 C29 C30 N31 0.5(13) . . . . ?
C29 C30 N31 C32 0.9(13) . . . . ?
C29 C30 N31 Zn7 -169.1(7) . . . . ?
C30 N31 C32 C33 0.3(17) . . . . ?
Zn7 N31 C32 C33 170.3(9) . . . . ?
C29 C28 C33 C32 3.9(16) . . . . ?
C20 C28 C33 C32 -175.2(10) . . . . ?
N31 C32 C33 C28 -2.7(19) . . . . ?
C39 N34 C35 C36 -4.0(11) . . . . ?
Zn7 N34 C35 C36 166.2(6) . . . . ?
N34 C35 C36 C37 1.4(11) . . . . ?
C35 C36 C37 C38 2.1(11) . . . . ?
C35 C36 C37 C40 -176.0(7) . . . . ?
C36 C37 C38 C39 -3.1(12) . . . . ?
C40 C37 C38 C39 175.1(7) . . . . ?
C35 N34 C39 C38 3.0(12) . . . . ?
Zn7 N34 C39 C38 -167.4(7) . . . . ?
C37 C38 C39 N34 0.5(13) . . . . ?
C36 C37 C40 N41 -4.9(10) . . . . ?
C38 C37 C40 N41 177.0(7) . . . . ?
C36 C37 C40 N45 174.9(6) . . . . ?
C38 C37 C40 N45 -3.2(10) . . . . ?
N45 C40 N41 C42 4.8(10) . . . . ?
C37 C40 N41 C42 -175.4(6) . . . . ?
C40 N41 C42 N43 -2.1(10) . . . . ?
C40 N41 C42 C46 174.8(6) . . . . ?
N41 C42 N43 C44 -2.3(11) . . . . ?
C46 C42 N43 C44 -179.2(6) . . . . ?
C42 N43 C44 N45 4.8(11) . . . . ?
C42 N43 C44 C52 -176.0(6) . . . . ?
N43 C44 N45 C40 -2.4(11) . . . . ?
C52 C44 N45 C40 178.4(6) . . . . ?
N41 C40 N45 C44 -2.8(10) . . . . ?
C37 C40 N45 C44 177.4(6) . . . . ?
N43 C42 C46 C51 22.6(11) . . . . ?
N41 C42 C46 C51 -154.7(8) . . . . ?
N43 C42 C46 C47 -160.3(7) . . . . ?
N41 C42 C46 C47 22.4(10) . . . . ?
C51 C46 C47 C48 -1.1(12) . . . . ?
C42 C46 C47 C48 -178.3(7) . . . . ?
C46 C47 C48 N49 0.3(13) . . . . ?
C47 C48 N49 C50 0.6(13) . . . . ?
C47 C48 N49 Zn1 176.3(6) . . . 8_455 ?
C48 N49 C50 C51 -0.6(17) . . . . ?
Zn1 N49 C50 C51 -176.4(10) 8_455 . . . ?
C47 C46 C51 C50 1.0(15) . . . . ?
C42 C46 C51 C50 178.2(9) . . . . ?
N49 C50 C51 C46 -0.2(19) . . . . ?
N45 C44 C52 C57 168.4(8) . . . . ?
N43 C44 C52 C57 -10.9(12) . . . . ?
N45 C44 C52 C53 -14.3(11) . . . . ?
N43 C44 C52 C53 166.4(8) . . . . ?
C57 C52 C53 C54 -0.3(14) . . . . ?
C44 C52 C53 C54 -177.7(8) . . . . ?
C52 C53 C54 N55 -2.5(15) . . . . ?
C53 C54 N55 C56 2.7(14) . . . . ?
C53 C54 N55 Zn4B -176.4(10) . . . 6_565 ?
C53 C54 N55 Zn4 -169.6(8) . . . 6_565 ?
C54 N55 C56 C57 -0.2(16) . . . . ?
Zn4B N55 C56 C57 178.8(12) 6_565 . . . ?
Zn4 N55 C56 C57 172.3(10) 6_565 . . . ?
C53 C52 C57 C56 2.6(15) . . . . ?
C44 C52 C57 C56 -180.0(9) . . . . ?
N55 C56 C57 C52 -2.5(18) . . . . ?
C66 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C62 0.0 . . . . ?
C63 C62 C66 C65 0.0 . . . . ?
C71 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C68 C67 C71 C70 0.0 . . . . ?
C69 C70 C71 C67 0.0 . . . . ?
C86 C81 C82 C83 -42(4) . . . . ?
C81 C82 C83 C84 60(3) . . . . ?
C82 C83 C84 C85 -75(2) . . . . ?
C83 C84 C85 C86 66(3) . . . . ?
C84 C85 C86 C81 -44(4) . . . . ?
C82 C81 C86 C85 33(5) . . . . ?
C96 C91 C92 C93 -18(11) . . . . ?
C91 C92 C93 C94 34(10) . . . . ?
C92 C93 C94 C95 -15(11) . . . . ?
C93 C94 C95 C96 -18(11) . . . . ?
C92 C91 C96 C95 -15(11) . . . . ?
C94 C95 C96 C91 33(10) . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C116 C111 C112 N117 -145.5(18) . . . 2_756 ?
C111 C112 C113 C114 0.0 . . . . ?
N117 C112 C113 C114 77(3) 2_756 . . . ?
C111 C112 C113 C116 -28(4) . . . 2_756 ?
N117 C112 C113 C116 49(3) 2_756 . . 2_756 ?
C112 C113 C114 C115 0.0 . . . . ?
C116 C113 C114 C115 10.2(15) 2_756 . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 N117 172(2) . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C114 C115 C116 C113 38(3) . . . 2_756 ?
C112 C111 C116 N117 -173.3(18) . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C112 C111 C116 C113 -12.9(14) . . . 2_756 ?
C115 C116 N117 O119 -163(2) . . . . ?
C111 C116 N117 O119 10.0(16) . . . . ?
C113 C116 N117 O119 -140(3) 2_756 . . . ?
C115 C116 N117 O118 17(2) . . . . ?
C111 C116 N117 O118 -170.0(16) . . . . ?
C113 C116 N117 O118 40(3) 2_756 . . . ?
C115 C116 N117 C112 7(3) . . . 2_756 ?
C111 C116 N117 C112 179(4) . . . 2_756 ?
C113 C116 N117 C112 29.2(17) 2_756 . . 2_756 ?

_refine_diff_density_max         1.343
_refine_diff_density_min         -1.811
_refine_diff_density_rms         0.133



