# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_BMM-14
_database_code_depnum_ccdc_archive 'CCDC 2130792'
loop_
_audit_author_name
_audit_author_address
'Jinjie Qian'
;Wenzhou University
China
;
_audit_update_record             
;
2021-12-24 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47.50 H35 N25.50 O10.50 Zn6'
_chemical_formula_weight         1523.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           185
_space_group_name_H-M_alt        'P 63 c m'
_space_group_name_Hall           'P 6c -2'

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

_cell_length_a                   46.2077(10)
_cell_length_b                   46.2077(10)
_cell_length_c                   18.6293(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     34447.3(19)
_cell_formula_units_Z            12
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    4632
_cell_measurement_theta_min      4.6840
_cell_measurement_theta_max      71.5910

_exptl_crystal_description       rod
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.881
_exptl_crystal_F_000             9150
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.729
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            130860
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.208
_diffrn_reflns_theta_max         76.532
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_point_group_measured_fraction_full 0.897
_reflns_number_total             21758
_reflns_number_gt                15678
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_max     0.767
_reflns_Friedel_fraction_full    0.788

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000000(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 5268 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.501(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21758
_refine_ls_number_parameters     733
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.1619
_refine_ls_wR_factor_ref         0.4122
_refine_ls_wR_factor_gt          0.3658
_refine_ls_goodness_of_fit_ref   1.693
_refine_ls_restrained_S_all      1.692
_refine_ls_shift/su_max          12.892
_refine_ls_shift/su_mean         0.019

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
Zn6 Zn 0.59406(3) 0.51797(4) 0.51578(8) 0.0434(4) Uani 1 1 d . . . . .
Zn3 Zn 0.40885(4) 0.15203(4) 0.53103(9) 0.0527(5) Uani 1 1 d . . . . .
Zn2 Zn 0.25664(4) 0.07464(4) 0.53538(11) 0.0565(6) Uani 1 1 d . . . . .
Zn5 Zn 0.48596(4) 0.40965(3) 0.34068(8) 0.0420(4) Uani 1 1 d . . . . .
Zn4 Zn 0.40980(4) 0.26057(4) 0.35576(10) 0.0522(5) Uani 1 1 d . . . . .
Zn1 Zn 0.25770(4) 0.18311(4) 0.36004(11) 0.0562(6) Uani 1 1 d . . . . .
N19 N 0.4632(2) 0.3638(2) 0.3837(5) 0.049(2) Uani 1 1 d . . . . .
C22 C 0.4468(3) 0.1154(4) 0.5243(6) 0.0559(13) Uani 1 1 d . . . . .
H22 H 0.445555 0.113145 0.574563 0.067 Uiso 1 1 calc R U . . .
C15 C 0.2182(4) 0.000000 0.5359(9) 0.050(4) Uani 1 2 d S T P . .
H15 H 0.220979 -0.000001 0.585839 0.059 Uiso 1 2 calc R U P . .
N18 N 0.4336(2) 0.3074(2) 0.3903(6) 0.056(3) Uani 1 1 d . . . . .
O13 O 0.6211(3) 0.5670(2) 0.7411(5) 0.065(3) Uani 1 1 d . . . . .
O5 O 0.2798(3) 0.0450(3) 0.7522(7) 0.077(3) Uani 1 1 d . . . . .
N24 N 0.6134(3) 0.5532(3) 0.6835(5) 0.046(2) Uani 1 1 d . . . . .
N6 N 0.2438(2) 0.0770(2) 0.6395(7) 0.058(3) Uani 1 1 d . . . . .
O7 O 0.3872(3) 0.0983(3) 0.7470(6) 0.073(3) Uani 1 1 d . . . . .
N1 N 0.2335(2) 0.2061(2) 0.4008(6) 0.055(2) Uani 1 1 d . . . . .
N25 N 0.5505(3) 0.5505(3) 0.5080(9) 0.0554(14) Uani 1 2 d S TU P . .
N11 N 0.4225(3) 0.1664(3) 0.6363(7) 0.060(3) Uani 1 1 d . . . . .
O4 O 0.2824(3) 0.0473(2) 0.6350(6) 0.066(3) Uani 1 1 d . . . . .
N4 N 0.2387(3) 0.1397(3) 0.4118(10) 0.087(5) Uani 1 1 d . . . . .
C41 C 0.5420(3) 0.4662(2) 0.4256(7) 0.048(2) Uani 1 1 d . . . . .
H41 H 0.530275 0.477971 0.426931 0.058 Uiso 1 1 calc R U . . .
N23 N 0.5891(2) 0.5015(3) 0.6185(7) 0.062(3) Uani 1 1 d . . . . .
N21 N 0.5304(2) 0.4361(2) 0.3902(5) 0.0429(19) Uani 1 1 d . . . . .
N15 N 0.4609(3) 0.1026(3) 0.4871(5) 0.0559(13) Uani 1 1 d . . . . .
N3 N 0.3628(3) 0.2424(3) 0.3794(9) 0.085(4) Uani 1 1 d D . . . .
N17 N 0.4279(3) 0.2354(3) 0.4054(9) 0.085(5) Uani 1 1 d . . . . .
O12 O 0.6205(2) 0.5695(2) 0.6243(4) 0.059(2) Uani 1 1 d . . . . .
N8 N 0.2732(3) 0.0524(2) 0.6953(7) 0.054(3) Uani 1 1 d . . . . .
O6 O 0.3845(3) 0.0986(3) 0.6301(5) 0.067(2) Uani 1 1 d . . . . .
N14 N 0.4337(3) 0.1319(3) 0.4915(5) 0.0559(13) Uani 1 1 d . . . . .
N16 N 0.4260(3) 0.1941(3) 0.4717(11) 0.099(6) Uani 1 1 d . . . . .
N20 N 0.4582(2) 0.4297(2) 0.3691(4) 0.045(2) Uani 1 1 d . . . . .
C18 C 0.2539(3) 0.0690(3) 0.6956(9) 0.056(4) Uani 1 1 d . . . . .
N22 N 0.5695(2) 0.4763(3) 0.4555(6) 0.049(2) Uani 1 1 d . . . . .
O3 O 0.3598(3) 0.1201(3) 0.4994(9) 0.094(2) Uani 1 1 d . . . . .
N12 N 0.3931(3) 0.1124(3) 0.6915(6) 0.056(3) Uani 1 1 d . . . . .
N9 N 0.2304(3) 0.0284(3) 0.5000(5) 0.056(3) Uani 1 1 d . . . . .
N10 N 0.3324(3) 0.1179(4) 0.5239(10) 0.094(2) Uani 1 1 d . . . . .
C19 C 0.4124(3) 0.1485(4) 0.6908(8) 0.053(3) Uani 1 1 d . . . . .
N2 N 0.3049(3) 0.2133(4) 0.3825(9) 0.085(4) Uani 1 1 d D . . . .
N5 N 0.2396(3) 0.0987(3) 0.4729(13) 0.119(8) Uani 1 1 d . . . . .
O1 O 0.3053(3) 0.0918(3) 0.5010(9) 0.094(2) Uani 1 1 d . . . . .
N7 N 0.2460(3) 0.0777(3) 0.7642(7) 0.065(3) Uani 1 1 d . . . . .
O11 O 0.5773(2) 0.5494(2) 0.4895(5) 0.0554(14) Uani 1 1 d . U . . .
C32 C 0.4469(3) 0.33523(18) 0.3471(5) 0.037(2) Uani 1 1 d . . . . .
H32 H 0.444704 0.334235 0.296873 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2567(4) 0.1268(4) 0.4450(9) 0.081(6) Uani 1 1 d . U . . .
H3 H 0.280131 0.138521 0.446401 0.097 Uiso 1 1 calc R U . . .
C47 C 0.5544(3) 0.4275(3) 0.4061(8) 0.058(3) Uani 1 1 d . . . . .
C4 C 0.2066(3) 0.1161(4) 0.4239(13) 0.112(9) Uani 1 1 d D . . . .
C48 C 0.5975(3) 0.5183(3) 0.6779(6) 0.039(2) Uani 1 1 d . . . . .
C26 C 0.4605(3) 0.2444(4) 0.4206(12) 0.088(6) Uani 1 1 d D . . . .
C25 C 0.4086(4) 0.2055(4) 0.4464(10) 0.087(6) Uani 1 1 d . . . . .
H25 H 0.385439 0.195466 0.453471 0.105 Uiso 1 1 calc R U . . .
N13 N 0.4208(3) 0.1643(3) 0.7595(7) 0.069(3) Uani 1 1 d . . . . .
C24 C 0.4385(3) 0.1268(3) 0.4196(6) 0.0559(13) Uani 1 1 d . . . . .
H24 H 0.431328 0.134234 0.380074 0.067 Uiso 1 1 calc R U . . .
N26 N 0.5882(3) 0.5003(3) 0.7410(7) 0.069(3) Uani 1 1 d . . . . .
C42 C 0.5779(3) 0.4515(3) 0.4472(7) 0.054(3) Uani 1 1 d . . . . .
C33 C 0.4604(5) 0.3550(5) 0.4563(8) 0.110(3) Uani 1 1 d D . . . .
C9 C 0.2069(3) 0.0911(4) 0.4668(12) 0.093(7) Uani 1 1 d D . . . .
C23 C 0.4551(3) 0.1097(3) 0.4155(6) 0.0559(13) Uani 1 1 d . . . . .
H23 H 0.461608 0.103490 0.373085 0.067 Uiso 1 1 calc R U . . .
C38 C 0.4426(6) 0.3201(5) 0.4554(8) 0.110(3) Uani 1 1 d D . . . .
C1 C 0.2203(3) 0.2203(3) 0.3588(9) 0.038(3) Uani 1 2 d S T P . .
C31 C 0.4599(3) 0.2175(4) 0.4603(12) 0.082(6) Uani 1 1 d D . . . .
C45 C 0.5820(6) 0.3962(6) 0.4061(14) 0.122(10) Uani 1 1 d . . . . .
H45 H 0.582130 0.376122 0.398462 0.147 Uiso 1 1 calc R U . . .
C40 C 0.4531(2) 0.4531(2) 0.3369(6) 0.030(2) Uani 1 2 d S T P . .
H40 H 0.464825 0.464825 0.295593 0.036 Uiso 1 2 calc R U P . .
C50 C 0.5756(5) 0.4673(4) 0.7165(10) 0.086(5) Uani 1 1 d . . . . .
H50 H 0.570101 0.447965 0.743432 0.103 Uiso 1 1 calc R U . . .
C34 C 0.4749(4) 0.3765(4) 0.5123(7) 0.110(3) Uani 1 1 d D . . . .
H34 H 0.487571 0.399836 0.507965 0.132 Uiso 1 1 calc R U . . .
C11 C 0.3338(2) 0.2164(3) 0.3572(11) 0.099(8) Uani 1 1 d D . . . .
H11 H 0.333591 0.200694 0.324825 0.119 Uiso 1 1 calc R U . . .
C14 C 0.2243(3) 0.0180(4) 0.4283(8) 0.069(4) Uani 1 1 d . . . . .
H14 H 0.230776 0.031908 0.387701 0.082 Uiso 1 1 calc R U . . .
C27 C 0.4912(4) 0.2706(5) 0.3975(17) 0.142(12) Uani 1 1 d D . . . .
H27 H 0.491477 0.286847 0.366616 0.170 Uiso 1 1 calc R U . . .
O10 O 0.5241(2) 0.5241(2) 0.5430(6) 0.0554(14) Uani 1 2 d S TU P . .
C28 C 0.5187(3) 0.2732(6) 0.4168(17) 0.149(14) Uani 1 1 d D . . . .
H28 H 0.538836 0.293514 0.412218 0.179 Uiso 1 1 calc R U . . .
C20 C 0.4410(5) 0.1993(5) 0.7331(14) 0.105(7) Uani 1 1 d . . . . .
H20 H 0.453704 0.218513 0.761056 0.126 Uiso 1 1 calc R U . . .
C5 C 0.1775(4) 0.1149(5) 0.4000(13) 0.150(14) Uani 1 1 d D . . . .
H5 H 0.178298 0.132378 0.372674 0.180 Uiso 1 1 calc R U . . .
C49 C 0.5732(4) 0.4705(3) 0.6372(9) 0.083(5) Uani 1 1 d . . . . .
H49 H 0.561758 0.452503 0.605418 0.100 Uiso 1 1 calc R U . . .
O2 O 0.3329(2) 0.1430(3) 0.5612(9) 0.094(2) Uani 1 1 d . . . . .
C46 C 0.5570(5) 0.3997(4) 0.3828(14) 0.121(10) Uani 1 1 d . . . . .
H46 H 0.541098 0.383922 0.351142 0.145 Uiso 1 1 calc R U . . .
C2 C 0.2289(5) 0.2102(5) 0.4720(8) 0.088(5) Uani 1 1 d . . . . .
C12 C 0.3516(3) 0.2633(3) 0.4178(8) 0.066(3) Uani 1 1 d . . . . .
H12 H 0.365356 0.284627 0.437232 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3160(3) 0.2448(3) 0.4195(11) 0.086(5) Uani 1 1 d D . . . .
H13 H 0.302103 0.251724 0.440963 0.103 Uiso 1 1 calc R U . . .
C6 C 0.1478(4) 0.0875(7) 0.4175(16) 0.20(2) Uani 1 1 d D . . . .
H6 H 0.127348 0.085818 0.404860 0.237 Uiso 1 1 calc R U . . .
C43 C 0.6075(5) 0.4514(5) 0.4656(12) 0.099(6) Uani 1 1 d . . . . .
H43 H 0.625337 0.468591 0.491135 0.118 Uiso 1 1 calc R U . . .
C21 C 0.4372(6) 0.1980(4) 0.6595(13) 0.105(7) Uani 1 1 d . . . . .
H21 H 0.443998 0.216782 0.629818 0.126 Uiso 1 1 calc R U . . .
C30 C 0.4888(4) 0.2167(6) 0.4765(19) 0.142(11) Uani 1 1 d D . . . .
H30 H 0.489436 0.200040 0.504182 0.170 Uiso 1 1 calc R U . . .
C8 C 0.1781(4) 0.0617(5) 0.4861(14) 0.114(9) Uani 1 1 d D . . . .
H8 H 0.177303 0.044432 0.514283 0.137 Uiso 1 1 calc R U . . .
C36 C 0.4475(5) 0.3247(4) 0.5827(8) 0.110(3) Uani 1 1 d D . . . .
H36 H 0.440008 0.314476 0.627806 0.132 Uiso 1 1 calc R U . . .
C37 C 0.4373(5) 0.3050(4) 0.5217(7) 0.110(3) Uani 1 1 d D . . . .
H37 H 0.426967 0.281605 0.525369 0.132 Uiso 1 1 calc R U . . .
C29 C 0.5181(5) 0.2453(6) 0.4448(15) 0.130(9) Uani 1 1 d D . . . .
H29 H 0.538084 0.244654 0.443426 0.156 Uiso 1 1 calc R U . . .
C44 C 0.6070(6) 0.4215(7) 0.4405(13) 0.118(8) Uani 1 1 d . . . . .
H44 H 0.626108 0.419843 0.449376 0.142 Uiso 1 1 calc R U . . .
C39 C 0.4311(4) 0.4139(4) 0.4190(9) 0.096(6) Uani 1 1 d . . . . .
H39 H 0.425976 0.394975 0.446933 0.115 Uiso 1 1 calc R U . . .
C7 C 0.1490(5) 0.0624(6) 0.4545(16) 0.153(13) Uani 1 1 d D . . . .
H7 H 0.128364 0.042690 0.460648 0.184 Uiso 1 1 calc R U . . .
C17 C 0.2261(5) 0.0916(5) 0.7360(13) 0.096(6) Uani 1 1 d . . . . .
H17 H 0.213011 0.097870 0.763396 0.116 Uiso 1 1 calc R U . . .
C16 C 0.2297(6) 0.0941(5) 0.6618(12) 0.097(6) Uani 1 1 d . . . . .
H16 H 0.223095 0.106229 0.631998 0.117 Uiso 1 1 calc R U . . .
C35 C 0.4679(5) 0.3584(4) 0.5793(8) 0.110(3) Uani 1 1 d D . . . .
H35 H 0.477801 0.370255 0.621692 0.132 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn6 N15 1.983(11) 5_665 ?
Zn6 N22 2.016(9) . ?
Zn6 O11 2.018(9) . ?
Zn6 N23 2.028(14) . ?
Zn3 N14 1.947(11) . ?
Zn3 N16 2.022(12) . ?
Zn3 N11 2.065(13) . ?
Zn3 O3 2.078(12) . ?
Zn2 N9 1.971(11) . ?
Zn2 N5 2.021(13) . ?
Zn2 N6 2.048(13) . ?
Zn2 O1 2.078(11) . ?
Zn5 N26 1.948(13) 9_664 ?
Zn5 N20 1.994(9) . ?
Zn5 N19 2.003(9) . ?
Zn5 N21 2.012(8) . ?
Zn4 N13 1.899(14) 8_554 ?
Zn4 N3 1.949(14) . ?
Zn4 N17 1.968(11) . ?
Zn4 N18 1.981(11) . ?
Zn1 N7 1.890(13) 8_554 ?
Zn1 N2 1.959(14) . ?
Zn1 N4 1.990(10) . ?
Zn1 N1 2.036(10) . ?
N19 C32 1.334(11) . ?
N19 C33 1.400(17) . ?
C22 N15 1.283(16) . ?
C22 N14 1.335(15) . ?
C15 N9 1.320(14) 11 ?
C15 N9 1.320(14) . ?
N18 C38 1.32(2) . ?
N18 C32 1.375(11) . ?
O13 N24 1.209(14) . ?
O5 N8 1.198(17) . ?
N24 O12 1.282(12) . ?
N24 C48 1.403(15) . ?
N6 C18 1.27(2) . ?
N6 C16 1.320(18) . ?
O7 N12 1.179(16) . ?
N1 C1 1.347(13) . ?
N1 C2 1.370(19) . ?
N25 O11 1.310(12) . ?
N25 O11 1.310(12) 10 ?
N25 O10 1.382(18) . ?
N11 C19 1.242(19) . ?
N11 C21 1.34(2) . ?
O4 N8 1.265(16) . ?
N4 C4 1.351(17) . ?
N4 C3 1.384(15) . ?
C41 N22 1.246(14) . ?
C41 N21 1.383(13) . ?
N23 C49 1.289(18) . ?
N23 C48 1.294(18) . ?
N21 C47 1.385(15) . ?
N15 C23 1.432(13) . ?
N3 C11 1.341(16) . ?
N3 C12 1.48(2) . ?
N17 C26 1.376(18) . ?
N17 C25 1.435(15) . ?
N8 C18 1.438(16) . ?
O6 N12 1.273(15) . ?
N14 C24 1.396(14) . ?
N16 C25 1.251(17) . ?
N16 C31 1.403(17) . ?
N20 C40 1.355(11) . ?
N20 C39 1.432(15) . ?
C18 N7 1.440(19) . ?
N22 C42 1.393(16) . ?
O3 N10 1.301(18) . ?
N12 C19 1.447(18) . ?
N9 C14 1.399(18) . ?
N10 O1 1.300(19) . ?
N10 O2 1.34(2) . ?
C19 N13 1.428(19) . ?
N2 C11 1.354(15) . ?
N2 C13 1.45(2) . ?
N5 C3 1.247(17) . ?
N5 C9 1.378(18) . ?
N7 C17 1.46(2) . ?
C47 C42 1.338(17) . ?
C47 C46 1.418(17) . ?
C4 C5 1.392(17) . ?
C4 C9 1.41(2) . ?
C48 N26 1.380(16) . ?
C26 C27 1.395(17) . ?
C26 C31 1.44(2) . ?
N13 C20 1.49(2) . ?
C24 C23 1.351(18) . ?
N26 C50 1.41(2) . ?
C42 C43 1.412(19) . ?
C33 C34 1.363(19) . ?
C33 C38 1.40(3) . ?
C9 C8 1.390(17) . ?
C38 C37 1.378(16) . ?
C31 C30 1.387(18) . ?
C45 C46 1.32(2) . ?
C45 C44 1.33(3) . ?
C50 C49 1.50(2) . ?
C34 C35 1.446(18) . ?
C14 C14 1.44(3) 11 ?
C27 C28 1.27(2) . ?
C28 C29 1.38(2) . ?
C20 C21 1.38(3) . ?
C5 C6 1.36(3) . ?
C2 C2 1.50(4) 10 ?
C12 C13 1.424(16) . ?
C6 C7 1.38(2) . ?
C43 C44 1.45(3) . ?
C30 C29 1.46(3) . ?
C8 C7 1.48(3) . ?
C36 C35 1.361(18) . ?
C36 C37 1.38(2) . ?
C39 C39 1.38(2) 10 ?
C17 C16 1.39(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
N15 Zn6 N22 106.0(4) 5_665 . ?
N15 Zn6 O11 108.2(4) 5_665 . ?
N22 Zn6 O11 108.4(4) . . ?
N15 Zn6 N23 109.1(4) 5_665 . ?
N22 Zn6 N23 105.3(5) . . ?
O11 Zn6 N23 119.1(4) . . ?
N14 Zn3 N16 102.2(5) . . ?
N14 Zn3 N11 110.7(4) . . ?
N16 Zn3 N11 107.5(7) . . ?
N14 Zn3 O3 104.4(5) . . ?
N16 Zn3 O3 107.0(5) . . ?
N11 Zn3 O3 123.2(5) . . ?
N9 Zn2 N5 102.0(6) . . ?
N9 Zn2 N6 109.7(4) . . ?
N5 Zn2 N6 108.3(8) . . ?
N9 Zn2 O1 105.8(5) . . ?
N5 Zn2 O1 104.9(6) . . ?
N6 Zn2 O1 124.0(5) . . ?
N26 Zn5 N20 119.9(5) 9_664 . ?
N26 Zn5 N19 114.9(5) 9_664 . ?
N20 Zn5 N19 105.5(4) . . ?
N26 Zn5 N21 101.5(4) 9_664 . ?
N20 Zn5 N21 107.0(3) . . ?
N19 Zn5 N21 107.2(4) . . ?
N13 Zn4 N3 117.9(6) 8_554 . ?
N13 Zn4 N17 99.9(6) 8_554 . ?
N3 Zn4 N17 110.6(5) . . ?
N13 Zn4 N18 112.6(5) 8_554 . ?
N3 Zn4 N18 106.7(6) . . ?
N17 Zn4 N18 108.9(5) . . ?
N7 Zn1 N2 118.3(6) 8_554 . ?
N7 Zn1 N4 101.0(6) 8_554 . ?
N2 Zn1 N4 112.7(5) . . ?
N7 Zn1 N1 114.1(5) 8_554 . ?
N2 Zn1 N1 104.9(6) . . ?
N4 Zn1 N1 105.3(5) . . ?
C32 N19 C33 106.4(11) . . ?
C32 N19 Zn5 125.5(8) . . ?
C33 N19 Zn5 128.1(9) . . ?
N15 C22 N14 119.8(11) . . ?
N9 C15 N9 118.5(15) 11 . ?
C38 N18 C32 103.2(11) . . ?
C38 N18 Zn4 131.6(10) . . ?
C32 N18 Zn4 125.1(9) . . ?
O13 N24 O12 122.0(10) . . ?
O13 N24 C48 121.5(10) . . ?
O12 N24 C48 116.4(10) . . ?
C18 N6 C16 106.2(15) . . ?
C18 N6 Zn2 127.2(9) . . ?
C16 N6 Zn2 124.9(13) . . ?
C1 N1 C2 110.9(12) . . ?
C1 N1 Zn1 122.6(9) . . ?
C2 N1 Zn1 126.5(10) . . ?
O11 N25 O11 116.9(13) . 10 ?
O11 N25 O10 121.5(7) . . ?
O11 N25 O10 121.5(7) 10 . ?
C19 N11 C21 106.1(15) . . ?
C19 N11 Zn3 127.6(11) . . ?
C21 N11 Zn3 124.3(13) . . ?
C4 N4 C3 103.2(11) . . ?
C4 N4 Zn1 130.4(9) . . ?
C3 N4 Zn1 126.4(9) . . ?
N22 C41 N21 113.7(10) . . ?
C49 N23 C48 105.5(13) . . ?
C49 N23 Zn6 124.5(11) . . ?
C48 N23 Zn6 129.7(9) . . ?
C41 N21 C47 102.9(8) . . ?
C41 N21 Zn5 126.5(7) . . ?
C47 N21 Zn5 130.1(7) . . ?
C22 N15 C23 101.6(10) . . ?
C22 N15 Zn6 131.4(8) . 3_655 ?
C23 N15 Zn6 126.8(8) . 3_655 ?
C11 N3 C12 102.4(12) . . ?
C11 N3 Zn4 135.5(14) . . ?
C12 N3 Zn4 120.4(9) . . ?
C26 N17 C25 103.8(11) . . ?
C26 N17 Zn4 130.0(9) . . ?
C25 N17 Zn4 125.3(8) . . ?
O5 N8 O4 125.1(12) . . ?
O5 N8 C18 117.4(12) . . ?
O4 N8 C18 117.4(13) . . ?
C22 N14 C24 100.8(10) . . ?
C22 N14 Zn3 130.0(8) . . ?
C24 N14 Zn3 128.7(8) . . ?
C25 N16 C31 108.8(11) . . ?
C25 N16 Zn3 125.7(9) . . ?
C31 N16 Zn3 125.0(9) . . ?
C40 N20 C39 103.9(9) . . ?
C40 N20 Zn5 131.5(7) . . ?
C39 N20 Zn5 122.3(8) . . ?
N6 C18 N8 124.5(14) . . ?
N6 C18 N7 117.9(12) . . ?
N8 C18 N7 117.6(14) . . ?
C41 N22 C42 107.0(9) . . ?
C41 N22 Zn6 126.1(8) . . ?
C42 N22 Zn6 126.4(7) . . ?
N10 O3 Zn3 129.0(13) . . ?
O7 N12 O6 125.6(12) . . ?
O7 N12 C19 119.0(12) . . ?
O6 N12 C19 115.3(12) . . ?
C15 N9 C14 103.3(12) . . ?
C15 N9 Zn2 129.3(9) . . ?
C14 N9 Zn2 126.9(9) . . ?
O1 N10 O3 113.8(18) . . ?
O1 N10 O2 124.4(12) . . ?
O3 N10 O2 121.3(13) . . ?
N11 C19 N13 118.6(13) . . ?
N11 C19 N12 125.7(14) . . ?
N13 C19 N12 115.7(13) . . ?
C11 N2 C13 102.9(12) . . ?
C11 N2 Zn1 133.6(14) . . ?
C13 N2 Zn1 121.6(9) . . ?
C3 N5 C9 105.8(12) . . ?
C3 N5 Zn2 126.7(11) . . ?
C9 N5 Zn2 125.9(11) . . ?
N10 O1 Zn2 127.5(13) . . ?
C18 N7 C17 96.1(14) . . ?
C18 N7 Zn1 134.0(9) . 8 ?
C17 N7 Zn1 129.8(12) . 8 ?
N25 O11 Zn6 132.4(8) . . ?
N19 C32 N18 113.2(10) . . ?
N5 C3 N4 115.7(13) . . ?
C42 C47 N21 108.7(10) . . ?
C42 C47 C46 121.6(12) . . ?
N21 C47 C46 129.7(12) . . ?
N4 C4 C5 128.9(15) . . ?
N4 C4 C9 107.5(11) . . ?
C5 C4 C9 123.6(14) . . ?
N23 C48 N26 117.4(11) . . ?
N23 C48 N24 125.4(11) . . ?
N26 C48 N24 117.0(11) . . ?
N17 C26 C27 133.0(16) . . ?
N17 C26 C31 107.5(11) . . ?
C27 C26 C31 118.8(14) . . ?
N16 C25 N17 112.7(12) . . ?
C19 N13 C20 96.9(15) . . ?
C19 N13 Zn4 134.9(10) . 8 ?
C20 N13 Zn4 128.1(13) . 8 ?
C23 C24 N14 109.8(10) . . ?
C48 N26 C50 102.2(12) . . ?
C48 N26 Zn5 131.8(9) . 9_665 ?
C50 N26 Zn5 126.0(10) . 9_665 ?
C47 C42 N22 107.6(10) . . ?
C47 C42 C43 121.5(14) . . ?
N22 C42 C43 130.2(13) . . ?
C34 C33 C38 129.9(14) . . ?
C34 C33 N19 126.0(15) . . ?
C38 C33 N19 103.9(12) . . ?
N5 C9 C8 128.3(15) . . ?
N5 C9 C4 107.2(11) . . ?
C8 C9 C4 123.5(14) . . ?
C24 C23 N15 107.9(10) . . ?
N18 C38 C37 131.4(17) . . ?
N18 C38 C33 113.4(12) . . ?
C37 C38 C33 115.2(15) . . ?
N1 C1 N1 109.0(15) 10 . ?
C30 C31 N16 131.7(15) . . ?
C30 C31 C26 122.2(15) . . ?
N16 C31 C26 106.0(10) . . ?
C46 C45 C44 118.6(17) . . ?
N20 C40 N20 114.4(11) 10 . ?
N26 C50 C49 102.8(13) . . ?
C33 C34 C35 110.7(14) . . ?
N3 C11 N2 118.4(17) . . ?
N9 C14 C14 107.3(8) . 11 ?
C28 C27 C26 122.0(18) . . ?
C27 C28 C29 118.1(16) . . ?
C21 C20 N13 106.6(17) . . ?
C6 C5 C4 117.6(16) . . ?
N23 C49 C50 110.5(13) . . ?
C45 C46 C47 119.3(15) . . ?
N1 C2 C2 104.6(9) . 10 ?
C13 C12 N3 107.1(10) . . ?
C12 C13 N2 108.3(9) . . ?
C5 C6 C7 117.2(15) . . ?
C42 C43 C44 111.7(16) . . ?
N11 C21 C20 110.6(17) . . ?
C31 C30 C29 111.0(19) . . ?
C9 C8 C7 108.1(15) . . ?
C35 C36 C37 121.8(14) . . ?
C38 C37 C36 119.2(16) . . ?
C28 C29 C30 125.0(16) . . ?
C45 C44 C43 126.2(16) . . ?
C39 C39 N20 108.3(6) 10 . ?
C6 C7 C8 129.6(16) . . ?
C16 C17 N7 108.6(15) . . ?
N6 C16 C17 109.7(14) . . ?
C36 C35 C34 121.9(14) . . ?

_refine_diff_density_max         6.777
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.324



