# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ljy
_database_code_depnum_ccdc_archive 'CCDC 1974068'
loop_
_audit_author_name
_audit_author_address
'Jingyang Li'
;Jilin University
China
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C101 H69 N15 O36 Zn7'
_chemical_formula_weight         2526.30

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'

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

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

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

_cell_length_a                   29.6681(15)
_cell_length_b                   27.6756(17)
_cell_length_c                   14.3832(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.371(2)
_cell_angle_gamma                90
_cell_volume                     11799.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    278(2)
_cell_measurement_reflns_used    2993
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             5112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.481
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      278(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66423
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.312
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             19915
_reflns_number_gt                10827
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1349P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   gemo
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19915
_refine_ls_number_parameters     1436
_refine_ls_number_restraints     2412
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.0935
_refine_ls_wR_factor_ref         0.2665
_refine_ls_wR_factor_gt          0.2412
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.006
_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
Zn7 Zn 0.74945(4) 1.09471(4) 0.75828(9) 0.0502(3) Uani 1 1 d . . . . .
O36 O 0.7435(4) 1.1006(4) 0.6217(8) 0.114(2) Uani 1 1 d . U . . .
C1 C 1.1355(3) 1.1355(4) 0.0340(7) 0.0515(14) Uani 1 1 d . U . . .
C2 C 0.6347(3) 0.8728(3) 0.7018(6) 0.0343(12) Uani 1 1 d . U . . .
C3 C 0.3891(3) 0.6996(4) 0.5144(6) 0.0406(13) Uani 1 1 d . U . . .
H3 H 0.3673 0.7219 0.4947 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5877(3) 0.8720(3) 0.6995(6) 0.0360(11) Uani 1 1 d . U . . .
H4 H 0.5722 0.9008 0.7074 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5732(3) 1.2463(4) 0.2021(7) 0.0448(11) Uani 1 1 d . U . . .
C6 C 0.4637(3) 0.6821(3) 0.5768(6) 0.0382(12) Uani 1 1 d . U . . .
C7 C 1.1422(3) 0.6657(5) 0.4910(8) 0.0622(15) Uani 1 1 d . U . . .
C8 C 0.6246(3) 0.6972(3) 0.8244(6) 0.0347(11) Uani 1 1 d . U . . .
H8 H 0.6182 0.7298 0.8330 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5430(3) 1.2042(4) 0.1831(7) 0.0443(10) Uani 1 1 d . U . . .
C10 C 0.4444(3) 1.1583(4) 0.0824(7) 0.0484(12) Uani 1 1 d . U . . .
C11 C 1.0581(3) 0.6767(4) 0.5637(7) 0.0554(13) Uani 1 1 d . U . . .
C12 C 0.8679(3) 0.5936(3) 0.8518(7) 0.0402(12) Uani 1 1 d . U . . .
C13 C 1.0560(3) 1.1581(4) 0.1193(7) 0.0517(13) Uani 1 1 d . U . . .
C14 C 0.5492(3) 1.1550(4) 0.2026(7) 0.0449(11) Uani 1 1 d . U . . .
C15 C 0.5597(3) 0.7421(3) 0.6607(6) 0.0338(11) Uani 1 1 d . U . . .
C16 C 0.4119(3) 0.6183(4) 0.5388(6) 0.0417(13) Uani 1 1 d . U . . .
H16 H 0.4054 0.5855 0.5364 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6598(3) 0.9187(3) 0.7157(6) 0.0360(13) Uani 1 1 d . U . . .
C18 C 0.6039(3) 0.6720(3) 0.7505(6) 0.0330(11) Uani 1 1 d . U . . .
C19 C 0.4536(3) 0.6336(3) 0.5714(6) 0.0410(13) Uani 1 1 d . U . . .
H19 H 0.4752 0.6109 0.5900 0.049 Uiso 1 1 calc R U . . .
C20 C 0.9272(3) 0.6425(3) 0.7391(7) 0.0405(11) Uani 1 1 d . U . . .
C21 C 0.3601(3) 1.1474(4) -0.0029(7) 0.0546(13) Uani 1 1 d . U . . .
C22 C 0.9585(3) 0.6687(4) 0.6806(7) 0.0416(11) Uani 1 1 d . U . . .
C23 C 0.6550(3) 0.6737(3) 0.8853(6) 0.0350(13) Uani 1 1 d . U . . .
H23 H 0.6681 0.6903 0.9357 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6478(3) 0.6020(3) 0.7967(6) 0.0349(13) Uani 1 1 d . U . . .
H24 H 0.6563 0.5702 0.7856 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5861(3) 0.7865(3) 0.6749(6) 0.0339(10) Uani 1 1 d . U . . .
C26 C 0.5860(3) 1.1278(4) 0.2516(7) 0.0455(11) Uani 1 1 d . U . . .
C27 C 0.5639(3) 0.8306(3) 0.6862(6) 0.0346(11) Uani 1 1 d . U . . .
H27 H 0.5325 0.8315 0.6845 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3795(3) 0.6515(4) 0.5096(7) 0.0406(13) Uani 1 1 d . U . . .
C29 C 0.8467(3) 0.7801(3) 0.6816(6) 0.0412(12) Uani 1 1 d . U . . .
H29 H 0.8168 0.7717 0.6901 0.049 Uiso 1 1 calc R U . . .
C30 C 0.6047(3) 1.0878(4) 0.2096(7) 0.0473(12) Uani 1 1 d . U . . .
H30 H 0.5933 1.0779 0.1515 0.057 Uiso 1 1 calc R U . . .
C31 C 1.0773(3) 1.1936(4) 0.0710(7) 0.0529(14) Uani 1 1 d . U . . .
H31 H 1.0654 1.2246 0.0658 0.064 Uiso 1 1 calc R U . . .
C32 C 0.6198(3) 1.2419(4) 0.2133(7) 0.0466(11) Uani 1 1 d . U . . .
H32 H 0.6334 1.2116 0.2118 0.056 Uiso 1 1 calc R U . . .
C33 C 0.8659(3) 1.3240(4) 0.2217(8) 0.0575(13) Uani 1 1 d . U . . .
C34 C 0.6986(3) 0.9001(3) 0.4369(6) 0.0325(18) Uani 1 1 d . U . . .
C35 C 1.1180(3) 1.1814(4) 0.0295(7) 0.0530(14) Uani 1 1 d . U . . .
H35 H 1.1334 1.2052 -0.0020 0.064 Uiso 1 1 calc R U . . .
C36 C 0.5804(3) 1.3322(4) 0.2158(7) 0.0467(12) Uani 1 1 d . U . . .
H36 H 0.5672 1.3627 0.2167 0.056 Uiso 1 1 calc R U . . .
C37 C 0.9576(3) 1.2069(4) 0.2017(8) 0.0540(11) Uani 1 1 d . U . . .
C38 C 0.6169(3) 0.6241(3) 0.7368(6) 0.0347(13) Uani 1 1 d . U . . .
H38 H 0.6045 0.6069 0.6864 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5683(3) 0.6940(3) 0.6904(6) 0.0337(10) Uani 1 1 d . U . . .
C40 C 0.8931(3) 0.6323(3) 0.8859(7) 0.0415(12) Uani 1 1 d . U . . .
H40 H 0.8904 0.6417 0.9475 0.050 Uiso 1 1 calc R U . . .
C41 C 0.9560(3) 1.1593(4) 0.2347(8) 0.0541(11) Uani 1 1 d . U . . .
C42 C 0.4311(3) 0.7161(4) 0.5485(6) 0.0403(13) Uani 1 1 d . U . . .
H42 H 0.4373 0.7490 0.5524 0.048 Uiso 1 1 calc R U . . .
C43 C 0.3774(3) 1.1928(4) 0.0107(7) 0.0533(14) Uani 1 1 d . U . . .
H43 H 0.3610 1.2197 -0.0094 0.064 Uiso 1 1 calc R U . . .
C44 C 0.6551(3) 1.0768(4) 0.3407(7) 0.0476(13) Uani 1 1 d . U . . .
C45 C 0.6659(3) 0.8743(3) 0.3713(6) 0.0304(18) Uani 1 1 d . U . . .
C46 C 0.6333(3) 0.7877(3) 0.6770(6) 0.0352(10) Uani 1 1 d . U . . .
H46 H 0.6492 0.7590 0.6701 0.042 Uiso 1 1 calc R U . . .
C47 C 0.8244(3) 0.8673(4) 0.6718(7) 0.0417(13) Uani 1 1 d . U . . .
C48 C 0.4195(3) 1.1985(4) 0.0544(7) 0.0519(14) Uani 1 1 d . U . . .
H48 H 0.4311 1.2294 0.0649 0.062 Uiso 1 1 calc R U . . .
C49 C 0.5541(3) 1.2924(4) 0.2012(7) 0.0461(12) Uani 1 1 d . U . . .
H49 H 0.5231 1.2960 0.1906 0.055 Uiso 1 1 calc R U . . .
C50 C 0.8584(3) 0.8286(3) 0.6710(6) 0.0400(12) Uani 1 1 d . U . . .
C51 C 0.8798(3) 0.7437(4) 0.6796(6) 0.0414(10) Uani 1 1 d . U . . .
H51 H 0.8719 0.7117 0.6901 0.050 Uiso 1 1 calc R U . . .
C52 C 0.6400(3) 1.0624(4) 0.2526(7) 0.0480(12) Uani 1 1 d . U . . .
H52 H 0.6532 1.0364 0.2231 0.058 Uiso 1 1 calc R U . . .
C53 C 0.9580(3) 0.7177(4) 0.6521(7) 0.0415(10) Uani 1 1 d . U . . .
C54 C 0.9255(3) 1.2473(4) 0.2102(8) 0.0539(12) Uani 1 1 d . U . . .
C55 C 0.9040(3) 0.8401(4) 0.6553(6) 0.0422(12) Uani 1 1 d . U . . .
H55 H 0.9128 0.8721 0.6491 0.051 Uiso 1 1 calc R U . . .
C56 C 0.6461(3) 1.2834(4) 0.2269(7) 0.0472(12) Uani 1 1 d . U . . .
H56 H 0.6773 1.2808 0.2344 0.057 Uiso 1 1 calc R U . . .
C57 C 0.8521(4) 1.2789(4) 0.2410(8) 0.0571(13) Uani 1 1 d . U . . .
H57 H 0.8224 1.2737 0.2566 0.069 Uiso 1 1 calc R U . . .
C58 C 0.9217(3) 0.6571(4) 0.8316(6) 0.0412(10) Uani 1 1 d . U . . .
H58 H 0.9376 0.6836 0.8556 0.049 Uiso 1 1 calc R U . . .
C59 C 0.6569(3) 0.8310(3) 0.6894(6) 0.0351(12) Uani 1 1 d . U . . .
H59 H 0.6883 0.8310 0.6891 0.042 Uiso 1 1 calc R U . . .
C60 C 0.9350(3) 0.8037(3) 0.6494(6) 0.0416(12) Uani 1 1 d . U . . .
H60 H 0.9646 0.8115 0.6364 0.050 Uiso 1 1 calc R U . . .
C61 C 0.6012(3) 1.1417(4) 0.3364(7) 0.0478(11) Uani 1 1 d . U . . .
H61 H 0.5890 1.1689 0.3640 0.057 Uiso 1 1 calc R U . . .
C62 C 0.6260(3) 1.3278(4) 0.2292(7) 0.0467(13) Uani 1 1 d . U . . .
C63 C 0.8816(3) 1.2396(4) 0.2379(7) 0.0569(11) Uani 1 1 d . U . . .
H63 H 0.8721 1.2089 0.2541 0.068 Uiso 1 1 calc R U . . .
C64 C 0.8616(3) 1.0815(4) 0.3177(8) 0.0564(13) Uani 1 1 d . U . . .
H64 H 0.8376 1.0635 0.2925 0.068 Uiso 1 1 calc R U . . .
C65 C 0.9230(3) 1.1344(4) 0.2950(8) 0.0550(12) Uani 1 1 d . U . . .
C66 C 0.6359(3) 1.1150(4) 0.3845(7) 0.0489(12) Uani 1 1 d . U . . .
H66 H 0.6453 1.1233 0.4449 0.059 Uiso 1 1 calc R U . . .
C67 C 0.3846(3) 1.1078(4) 0.0257(7) 0.0538(14) Uani 1 1 d . U . . .
H67 H 0.3722 1.0772 0.0168 0.065 Uiso 1 1 calc R U . . .
C68 C 0.8674(3) 1.0844(4) 0.4108(8) 0.0552(13) Uani 1 1 d . U . . .
C69 C 0.3347(3) 0.6339(4) 0.4712(7) 0.0418(13) Uani 1 1 d . U . . .
C70 C 0.8367(3) 0.5675(4) 0.9134(7) 0.0417(13) Uani 1 1 d . U . . .
C71 C 0.8739(3) 0.5779(4) 0.7625(6) 0.0418(12) Uani 1 1 d . U . . .
H71 H 0.8580 0.5511 0.7397 0.050 Uiso 1 1 calc R U . . .
C72 C 1.0800(3) 0.7151(5) 0.5277(8) 0.0615(15) Uani 1 1 d . U . . .
H72 H 1.0664 0.7454 0.5276 0.074 Uiso 1 1 calc R U . . .
C73 C 0.9390(3) 1.2926(4) 0.1902(7) 0.0558(13) Uani 1 1 d . U . . .
H73 H 0.9685 1.2980 0.1732 0.067 Uiso 1 1 calc R U . . .
C74 C 0.9037(3) 0.6021(3) 0.7059(7) 0.0417(11) Uani 1 1 d . U . . .
H74 H 0.9078 0.5911 0.6458 0.050 Uiso 1 1 calc R U . . .
C75 C 0.2454(4) 1.2053(5) -0.2756(12) 0.086(3) Uani 1 1 d . U . . .
H75 H 0.2620 1.2213 -0.2287 0.103 Uiso 1 1 calc R U . . .
C76 C 1.0738(3) 1.1130(4) 0.1250(7) 0.0549(14) Uani 1 1 d . U . . .
H76 H 1.0591 1.0892 0.1580 0.066 Uiso 1 1 calc R U . . .
C77 C 0.6559(3) 1.3720(4) 0.2450(7) 0.0487(14) Uani 1 1 d . U . . .
C78 C 1.1763(3) 1.1227(4) -0.0186(8) 0.0527(16) Uani 1 1 d . U . . .
C79 C 0.9283(3) 1.1387(4) 0.3918(8) 0.0578(12) Uani 1 1 d . U . . .
H79 H 0.9504 1.1591 0.4173 0.069 Uiso 1 1 calc R U . . .
C80 C 0.6935(3) 1.0495(4) 0.3858(8) 0.0494(14) Uani 1 1 d . U . . .
C81 C 0.3142(4) 1.1437(5) -0.0546(8) 0.0577(15) Uani 1 1 d . U . . .
C82 C 0.4274(3) 1.1123(4) 0.0679(7) 0.0531(14) Uani 1 1 d . U . . .
H82 H 0.4441 1.0851 0.0858 0.064 Uiso 1 1 calc R U . . .
C83 C 0.9095(3) 1.3308(4) 0.1948(8) 0.0586(13) Uani 1 1 d . U . . .
H83 H 0.9192 1.3617 0.1797 0.070 Uiso 1 1 calc R U . . .
C84 C 1.1230(3) 0.7097(5) 0.4903(8) 0.0618(15) Uani 1 1 d . U . . .
H84 H 1.1377 0.7361 0.4657 0.074 Uiso 1 1 calc R U . . .
C85 C 1.1138(3) 1.1015(4) 0.0823(7) 0.0549(14) Uani 1 1 d . U . . .
H85 H 1.1255 1.0704 0.0871 0.066 Uiso 1 1 calc R U . . .
C86 C 0.8375(4) 1.0534(4) 0.4732(8) 0.0556(15) Uani 1 1 d . U . . .
C87 C 0.8904(3) 1.1045(4) 0.2582(8) 0.0570(12) Uani 1 1 d . U . . .
H87 H 0.8875 1.0997 0.1943 0.068 Uiso 1 1 calc R U . . .
C88 C 1.0773(3) 0.6309(4) 0.5651(8) 0.0639(15) Uani 1 1 d . U . . .
H88 H 1.0622 0.6044 0.5885 0.077 Uiso 1 1 calc R U . . .
C89 C 0.8315(4) 1.3641(5) 0.2285(9) 0.0640(15) Uani 1 1 d . U . . .
C90 C 1.1865(4) 0.6581(5) 0.4474(9) 0.0651(16) Uani 1 1 d . U . . .
C91 C 0.9014(3) 1.1130(4) 0.4497(8) 0.0577(13) Uani 1 1 d . U . . .
H91 H 0.9059 1.1149 0.5139 0.069 Uiso 1 1 calc R U . . .
C92 C 1.1204(3) 0.6261(5) 0.5296(8) 0.0636(15) Uani 1 1 d . U . . .
H92 H 1.1348 0.5962 0.5317 0.076 Uiso 1 1 calc R U . . .
C93 C 0.2527(5) 1.2783(5) -0.3697(11) 0.103(4) Uani 1 1 d . U . . .
H93A H 0.2759 1.2845 -0.3227 0.155 Uiso 1 1 calc R U . . .
H93B H 0.2283 1.3005 -0.3626 0.155 Uiso 1 1 calc R U . . .
H93C H 0.2648 1.2823 -0.4301 0.155 Uiso 1 1 calc R U . . .
C94 C 0.2112(5) 1.2089(6) -0.4354(11) 0.109(4) Uani 1 1 d . U . . .
H94A H 0.1797 1.2147 -0.4278 0.163 Uiso 1 1 calc R U . . .
H94B H 0.2166 1.1747 -0.4382 0.163 Uiso 1 1 calc R U . . .
H94C H 0.2203 1.2237 -0.4920 0.163 Uiso 1 1 calc R U . . .
C95 C 0.9356(5) 1.0040(6) 0.6415(15) 0.138(4) Uani 1 1 d . U . . .
H95 H 0.9196 1.0326 0.6483 0.166 Uiso 1 1 calc R U . . .
C97 C 1.0035(5) 1.0509(6) 0.6517(15) 0.154(5) Uani 1 1 d . U . . .
H97A H 1.0025 1.0624 0.7145 0.231 Uiso 1 1 calc R U . . .
H97B H 0.9892 1.0738 0.6102 0.231 Uiso 1 1 calc R U . . .
H97C H 1.0344 1.0467 0.6358 0.231 Uiso 1 1 calc R U . . .
C98 C 1.0065(6) 0.9633(6) 0.6350(16) 0.156(5) Uani 1 1 d . U . . .
H98A H 0.9899 0.9405 0.5968 0.233 Uiso 1 1 calc R U . . .
H98B H 1.0128 0.9496 0.6954 0.233 Uiso 1 1 calc R U . . .
H98C H 1.0343 0.9710 0.6066 0.233 Uiso 1 1 calc R U . . .
C100 C 0.2299(7) 0.6770(8) 0.0013(15) 0.176(5) Uani 1 1 d . U . . .
H10A H 0.2312 0.6423 0.0020 0.265 Uiso 1 1 d R U . . .
H10B H 0.2471 0.6890 -0.0489 0.265 Uiso 1 1 d R U . . .
H10C H 0.1991 0.6873 -0.0071 0.265 Uiso 1 1 d R U . . .
C101 C 0.9238(3) 0.7553(3) 0.6621(6) 0.0399(11) Uani 1 1 d . U . . .
C103 C 0.2476(7) 0.6625(9) 0.1580(17) 0.163(5) Uani 1 1 d . U . . .
H103 H 0.2367 0.6315 0.1456 0.195 Uiso 1 1 d R U . . .
C102 C 0.2641(7) 0.7438(8) 0.0929(14) 0.173(5) Uani 1 1 d . U . . .
H10D H 0.2417 0.7634 0.1213 0.259 Uiso 1 1 d R U . . .
H10E H 0.2686 0.7552 0.0310 0.259 Uiso 1 1 d R U . . .
H10F H 0.2920 0.7459 0.1290 0.259 Uiso 1 1 d R U . . .
N1 N 0.4873(2) 1.1661(3) 0.1280(5) 0.0345(18) Uani 1 1 d . . . . .
N2 N 0.2476(6) 0.6936(7) 0.0863(12) 0.148(5) Uani 1 1 d . U . . .
N3 N 0.5041(2) 1.2106(3) 0.1373(5) 0.0355(18) Uani 1 1 d . . . . .
N4 N 0.5133(2) 1.1312(3) 0.1648(5) 0.0358(18) Uani 1 1 d . . . . .
N5 N 0.9918(2) 1.1351(3) 0.2068(6) 0.050(2) Uani 1 1 d . . . . .
N6 N 1.0145(2) 1.1684(3) 0.1590(6) 0.046(2) Uani 1 1 d . . . . .
N7 N 0.9953(2) 1.2121(3) 0.1555(5) 0.045(2) Uani 1 1 d . . . . .
N8 N 0.5060(2) 0.6977(3) 0.6153(5) 0.0330(17) Uani 1 1 d . . . . .
N9 N 0.5200(2) 0.7432(3) 0.6151(5) 0.0330(17) Uani 1 1 d . . . . .
N10 N 0.5338(2) 0.6668(2) 0.6605(5) 0.0312(17) Uani 1 1 d . . . . .
N11 N 1.0158(2) 0.6832(3) 0.6044(5) 0.041(2) Uani 1 1 d . . . . .
N12 N 0.9948(2) 0.6476(3) 0.6475(6) 0.046(2) Uani 1 1 d . . . . .
N13 N 0.9953(2) 0.7263(3) 0.6044(5) 0.040(2) Uani 1 1 d . . . . .
N14 N 0.9807(4) 1.0059(4) 0.6439(12) 0.125(4) Uani 1 1 d . U . . .
N15 N 0.2361(3) 1.2286(4) -0.3600(8) 0.066(3) Uani 1 1 d . . . . .
O1 O 0.7686(2) 0.9733(2) 0.5860(5) 0.0558(10) Uani 1 1 d . U . . .
O2 O 0.6979(3) 1.0482(3) 0.4713(6) 0.0694(12) Uani 1 1 d . U . . .
O3 O 0.7283(3) 1.0339(3) 0.7132(6) 0.0709(12) Uani 1 1 d . U . . .
O4 O 0.7100(2) 0.9407(3) 0.4175(5) 0.0667(13) Uani 1 1 d . U . . .
O5 O 0.7979(3) 1.0525(3) 0.4523(6) 0.0670(13) Uani 1 1 d . U . . .
O6 O 0.6369(2) 0.9558(3) 0.7377(5) 0.0623(15) Uani 1 1 d . U . . .
O7 O 0.8575(3) 1.0300(3) 0.5359(6) 0.0717(14) Uani 1 1 d . U . . .
O8 O 0.8046(2) 0.5440(3) 0.8774(5) 0.0639(19) Uani 1 1 d . U . . .
O9 O 0.9140(3) 0.9653(3) 0.6302(6) 0.0729(16) Uani 1 1 d . U . . .
O10 O 0.6596(3) 1.0194(3) 0.8803(6) 0.079(2) Uani 1 1 d . U . . .
O11 O 0.6394(3) 1.0191(3) 0.5942(6) 0.088(2) Uani 1 1 d . U . . .
O12 O 0.3218(2) 0.5923(3) 0.4888(6) 0.072(2) Uani 1 1 d . U . . .
O13 O 0.6962(3) 1.3648(3) 0.2629(7) 0.0851(19) Uani 1 1 d . U . . .
O14 O 0.6372(3) 1.4120(3) 0.2381(7) 0.078(2) Uani 1 1 d . U . . .
O15 O 0.3128(2) 0.6623(3) 0.4203(5) 0.0638(17) Uani 1 1 d . U . . .
O16 O 0.7656(3) 1.0700(3) 0.8871(6) 0.095(2) Uani 1 1 d . U . . .
O17 O 0.7105(2) 0.8787(3) 0.5097(5) 0.0566(13) Uani 1 1 d . U . . .
O18 O 0.7935(3) 1.3570(3) 0.2426(7) 0.095(2) Uani 1 1 d . U . . .
O19 O 0.8466(4) 1.4046(4) 0.2130(10) 0.141(3) Uani 1 1 d . U . . .
O20 O 0.7837(2) 0.8559(2) 0.6512(5) 0.0550(13) Uani 1 1 d . U . . .
O21 O 1.1931(3) 1.0831(3) -0.0112(6) 0.077(2) Uani 1 1 d . U . . .
O22 O 0.8370(2) 0.9092(3) 0.6905(5) 0.0589(14) Uani 1 1 d . U . . .
O23 O 0.2989(3) 1.1034(4) -0.0641(6) 0.0867(19) Uani 1 1 d . U . . .
O24 O 0.2959(3) 1.1792(4) -0.0893(6) 0.0818(17) Uani 1 1 d . U . . .
O26 O 0.2330(3) 1.1667(4) -0.2630(6) 0.083(2) Uani 1 1 d . U . . .
O27 O 0.2597(3) 0.6726(3) 0.2327(6) 0.080(2) Uani 1 1 d . U . . .
O28 O 0.7024(2) 0.9200(2) 0.7119(5) 0.0569(12) Uani 1 1 d . U . . .
O29 O 0.8427(3) 0.5746(3) 0.9984(5) 0.069(2) Uani 1 1 d . U . . .
O30 O 1.2063(3) 0.6181(5) 0.4598(7) 0.112(3) Uani 1 1 d . U . . .
O31 O 0.7219(3) 1.0285(3) 0.3347(6) 0.0701(15) Uani 1 1 d . U . . .
O32 O 1.2030(3) 0.6891(5) 0.4021(7) 0.112(3) Uani 1 1 d . U . . .
O33 O 1.1909(2) 1.1543(3) -0.0737(5) 0.064(2) Uani 1 1 d . U . . .
O34 O 0.8387(3) 1.0054(3) 0.7380(6) 0.0741(17) Uani 1 1 d . U . . .
O35 O 0.2509(3) 0.5700(3) 0.3170(6) 0.087(2) Uani 1 1 d . U . . .
Zn1 Zn 0.74483(3) 0.90894(4) 0.61306(7) 0.0307(3) Uani 1 1 d . . . . .
Zn2 Zn 0.75805(3) 0.99286(3) 0.45099(7) 0.0296(3) Uani 1 1 d . . . . .
Zn3 Zn 0.66448(4) 1.02215(4) 0.73083(9) 0.0459(3) Uani 1 1 d . . . . .
Zn4 Zn 0.84080(4) 0.97147(4) 0.61197(8) 0.0448(3) Uani 1 1 d . . . . .
Zn5 Zn 0.25721(4) 0.63835(5) 0.36098(9) 0.0533(4) Uani 1 1 d . . . . .
Zn6 Zn 0.24142(4) 1.13025(5) -0.14189(8) 0.0526(4) Uani 1 1 d . . . . .
O25 O 0.2373(3) 1.0656(3) -0.2090(5) 0.079(2) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn7 O18 1.890(9) 4_586 ?
Zn7 O3 1.900(8) . ?
Zn7 O13 1.941(8) 4_586 ?
Zn7 O36 1.971(11) . ?
Zn7 O16 2.013(9) . ?
C1 C85 1.350(14) . ?
C1 C35 1.373(14) . ?
C1 C78 1.496(13) . ?
C2 C59 1.346(12) . ?
C2 C4 1.392(11) . ?
C2 C17 1.484(12) . ?
C3 C28 1.364(13) . ?
C3 C42 1.398(12) . ?
C3 H3 0.9300 . ?
C4 C27 1.355(12) . ?
C4 H4 0.9300 . ?
C5 C32 1.393(12) . ?
C5 C49 1.397(13) . ?
C5 C9 1.487(13) . ?
C6 C19 1.377(12) . ?
C6 C42 1.397(12) . ?
C6 N8 1.417(11) . ?
C7 C84 1.346(15) . ?
C7 C92 1.396(16) . ?
C7 C90 1.496(15) . ?
C8 C18 1.393(12) . ?
C8 C23 1.394(11) . ?
C8 H8 0.9300 . ?
C9 N3 1.317(11) . ?
C9 C14 1.400(13) . ?
C10 C82 1.382(14) . ?
C10 C48 1.387(14) . ?
C10 N1 1.422(11) . ?
C11 C72 1.357(15) . ?
C11 C88 1.391(15) . ?
C11 N11 1.417(11) . ?
C12 C71 1.374(13) . ?
C12 C40 1.385(13) . ?
C12 C70 1.493(13) . ?
C13 C76 1.358(14) . ?
C13 C31 1.374(14) . ?
C13 N6 1.408(11) . ?
C14 N4 1.348(12) . ?
C14 C26 1.482(13) . ?
C15 N9 1.324(10) . ?
C15 C39 1.418(12) . ?
C15 C25 1.469(12) . ?
C16 C19 1.370(12) . ?
C16 C28 1.382(13) . ?
C16 H16 0.9300 . ?
C17 O28 1.267(10) . ?
C17 O6 1.276(11) . ?
C18 C38 1.397(12) . ?
C18 C39 1.469(11) . ?
C19 H19 0.9300 . ?
C20 C74 1.393(13) . ?
C20 C58 1.406(13) . ?
C20 C22 1.470(12) . ?
C21 C43 1.368(14) . ?
C21 C67 1.368(15) . ?
C21 C81 1.528(14) . ?
C22 N12 1.330(11) . ?
C22 C53 1.417(13) . ?
C23 C45 1.383(12) 4_576 ?
C23 H23 0.9300 . ?
C24 C45 1.351(12) 4_576 ?
C24 C38 1.376(11) . ?
C24 H24 0.9300 . ?
C25 C46 1.399(11) . ?
C25 C27 1.400(12) . ?
C26 C61 1.340(13) . ?
C26 C30 1.387(14) . ?
C27 H27 0.9300 . ?
C28 C69 1.500(13) . ?
C29 C50 1.398(13) . ?
C29 C51 1.406(12) . ?
C29 H29 0.9300 . ?
C30 C52 1.386(13) . ?
C30 H30 0.9300 . ?
C31 C35 1.409(13) . ?
C31 H31 0.9300 . ?
C32 C56 1.398(13) . ?
C32 H32 0.9300 . ?
C33 C57 1.346(14) . ?
C33 C83 1.381(14) . ?
C33 C89 1.513(15) . ?
C34 O4 1.209(10) . ?
C34 O17 1.242(10) . ?
C34 C45 1.505(11) . ?
C35 H35 0.9300 . ?
C36 C49 1.361(13) . ?
C36 C62 1.363(13) . ?
C36 H36 0.9300 . ?
C37 N7 1.332(12) . ?
C37 C41 1.401(14) . ?
C37 C54 1.478(14) . ?
C38 H38 0.9300 . ?
C39 N10 1.326(10) . ?
C40 C58 1.363(12) . ?
C40 H40 0.9300 . ?
C41 N5 1.332(12) . ?
C41 C65 1.503(14) . ?
C42 H42 0.9300 . ?
C43 C48 1.383(13) . ?
C43 H43 0.9300 . ?
C44 C66 1.367(14) . ?
C44 C52 1.385(13) . ?
C44 C80 1.493(14) . ?
C45 C24 1.351(12) 4_575 ?
C45 C23 1.383(12) 4_575 ?
C46 C59 1.397(12) . ?
C46 H46 0.9300 . ?
C47 O22 1.246(11) . ?
C47 O20 1.270(11) . ?
C47 C50 1.470(13) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C55 1.416(12) . ?
C51 C101 1.378(12) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 N13 1.349(11) . ?
C53 C101 1.462(13) . ?
C54 C73 1.349(14) . ?
C54 C63 1.395(13) . ?
C55 C60 1.370(13) . ?
C55 H55 0.9300 . ?
C56 C62 1.368(13) . ?
C56 H56 0.9300 . ?
C57 C63 1.396(14) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C101 1.394(13) . ?
C60 H60 0.9300 . ?
C61 C66 1.424(13) . ?
C61 H61 0.9300 . ?
C62 C77 1.522(14) . ?
C63 H63 0.9300 . ?
C64 C68 1.346(14) . ?
C64 C87 1.389(14) . ?
C64 H64 0.9300 . ?
C65 C87 1.362(14) . ?
C65 C79 1.399(15) . ?
C66 H66 0.9300 . ?
C67 C82 1.391(13) . ?
C67 H67 0.9300 . ?
C68 C91 1.381(14) . ?
C68 C86 1.549(14) . ?
C69 O15 1.240(11) . ?
C69 O12 1.243(11) . ?
C70 O29 1.244(11) . ?
C70 O8 1.249(11) . ?
C71 C74 1.396(12) . ?
C71 H71 0.9300 . ?
C72 C84 1.412(13) . ?
C72 H72 0.9300 . ?
C73 C83 1.376(14) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 O26 1.149(14) . ?
C75 N15 1.391(17) . ?
C75 H75 0.9300 . ?
C76 C85 1.394(13) . ?
C76 H76 0.9300 . ?
C77 O13 1.230(12) . ?
C77 O14 1.241(12) . ?
C78 O21 1.207(12) . ?
C78 O33 1.269(12) . ?
C79 C91 1.375(14) . ?
C79 H79 0.9300 . ?
C80 O2 1.232(12) . ?
C80 O31 1.280(12) . ?
C81 O23 1.211(13) . ?
C81 O24 1.219(13) . ?
C81 Zn6 2.482(11) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C86 O5 1.202(12) . ?
C86 O7 1.240(12) . ?
C87 H87 0.9300 . ?
C88 C92 1.403(14) . ?
C88 H88 0.9300 . ?
C89 O18 1.170(13) . ?
C89 O19 1.231(14) . ?
C90 O32 1.194(15) . ?
C90 O30 1.260(15) . ?
C90 Zn5 2.541(12) 1_655 ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C93 N15 1.469(16) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 N15 1.398(16) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 O9 1.257(16) . ?
C95 N14 1.338(19) . ?
C95 H95 0.9300 . ?
C97 N14 1.420(18) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 N14 1.413(19) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C100 N2 1.39(2) . ?
C100 H10A 0.9599 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C103 O27 1.15(2) . ?
C103 N2 1.34(2) . ?
C103 H103 0.9300 . ?
C102 N2 1.48(2) . ?
C102 H10D 0.9601 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9599 . ?
N1 N4 1.332(9) . ?
N1 N3 1.334(10) . ?
N5 N6 1.347(10) . ?
N6 N7 1.338(11) . ?
N8 N9 1.325(9) . ?
N8 N10 1.338(9) . ?
N11 N12 1.331(10) . ?
N11 N13 1.341(10) . ?
O1 Zn1 1.961(7) . ?
O1 Zn2 2.027(7) . ?
O1 Zn4 2.160(7) . ?
O2 Zn2 2.379(8) . ?
O3 Zn3 1.949(7) . ?
O4 Zn2 2.071(7) . ?
O5 Zn2 2.028(7) . ?
O6 Zn3 2.016(7) . ?
O7 Zn4 2.027(8) . ?
O8 Zn2 2.048(7) 4_576 ?
O9 Zn4 2.184(8) . ?
O10 Zn3 2.162(9) . ?
O11 Zn3 2.074(9) . ?
O13 Zn7 1.941(8) 4_585 ?
O14 Zn3 1.998(7) 4_585 ?
O15 Zn5 1.941(7) . ?
O17 Zn1 1.956(7) . ?
O18 Zn7 1.890(8) 4_585 ?
O20 Zn1 1.932(7) . ?
O22 Zn4 2.065(7) . ?
O23 Zn6 2.135(9) . ?
O24 Zn6 2.216(9) . ?
O26 Zn6 2.019(9) . ?
O27 Zn5 2.077(9) . ?
O28 Zn1 1.963(7) . ?
O29 Zn4 2.075(7) 4_576 ?
O30 Zn5 2.190(9) 1_655 ?
O31 Zn2 2.186(7) . ?
O32 Zn5 2.233(10) 1_655 ?
O33 Zn6 1.942(7) 1_655 ?
O34 Zn4 2.045(8) . ?
O35 Zn5 2.000(9) . ?
Zn2 O8 2.048(7) 4_575 ?
Zn3 O14 1.998(7) 4_586 ?
Zn4 O29 2.075(7) 4_575 ?
Zn5 O30 2.190(9) 1_455 ?
Zn5 O32 2.233(10) 1_455 ?
Zn5 C90 2.541(12) 1_455 ?
Zn6 O33 1.942(7) 1_455 ?
Zn6 O25 2.035(8) . ?

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
O18 Zn7 O3 143.7(4) 4_586 . ?
O18 Zn7 O13 99.4(4) 4_586 4_586 ?
O3 Zn7 O13 105.4(3) . 4_586 ?
O18 Zn7 O36 81.7(4) 4_586 . ?
O3 Zn7 O36 73.7(4) . . ?
O13 Zn7 O36 86.9(4) 4_586 . ?
O18 Zn7 O16 102.1(4) 4_586 . ?
O3 Zn7 O16 94.4(4) . . ?
O13 Zn7 O16 109.1(4) 4_586 . ?
O36 Zn7 O16 162.3(4) . . ?
C85 C1 C35 118.8(9) . . ?
C85 C1 C78 120.6(10) . . ?
C35 C1 C78 120.6(10) . . ?
C59 C2 C4 118.6(8) . . ?
C59 C2 C17 120.5(8) . . ?
C4 C2 C17 120.9(8) . . ?
C28 C3 C42 121.2(9) . . ?
C28 C3 H3 119.4 . . ?
C42 C3 H3 119.4 . . ?
C27 C4 C2 122.3(9) . . ?
C27 C4 H4 118.9 . . ?
C2 C4 H4 118.9 . . ?
C32 C5 C49 118.8(9) . . ?
C32 C5 C9 122.7(9) . . ?
C49 C5 C9 118.3(8) . . ?
C19 C6 C42 119.5(8) . . ?
C19 C6 N8 120.5(8) . . ?
C42 C6 N8 119.8(8) . . ?
C84 C7 C92 120.7(10) . . ?
C84 C7 C90 120.3(11) . . ?
C92 C7 C90 119.0(11) . . ?
C18 C8 C23 119.9(8) . . ?
C18 C8 H8 120.0 . . ?
C23 C8 H8 120.0 . . ?
N3 C9 C14 109.6(8) . . ?
N3 C9 C5 119.7(9) . . ?
C14 C9 C5 130.7(9) . . ?
C82 C10 C48 120.6(10) . . ?
C82 C10 N1 121.6(9) . . ?
C48 C10 N1 117.8(9) . . ?
C72 C11 C88 121.2(10) . . ?
C72 C11 N11 120.3(10) . . ?
C88 C11 N11 118.5(10) . . ?
C71 C12 C40 119.1(9) . . ?
C71 C12 C70 120.6(9) . . ?
C40 C12 C70 120.1(9) . . ?
C76 C13 C31 120.2(9) . . ?
C76 C13 N6 120.4(9) . . ?
C31 C13 N6 119.3(9) . . ?
N4 C14 C9 107.4(8) . . ?
N4 C14 C26 119.8(9) . . ?
C9 C14 C26 132.7(9) . . ?
N9 C15 C39 108.4(7) . . ?
N9 C15 C25 120.6(8) . . ?
C39 C15 C25 131.0(8) . . ?
C19 C16 C28 120.4(10) . . ?
C19 C16 H16 119.8 . . ?
C28 C16 H16 119.8 . . ?
O28 C17 O6 122.0(8) . . ?
O28 C17 C2 120.9(8) . . ?
O6 C17 C2 116.9(8) . . ?
C8 C18 C38 117.9(8) . . ?
C8 C18 C39 121.7(8) . . ?
C38 C18 C39 120.4(8) . . ?
C16 C19 C6 120.8(9) . . ?
C16 C19 H19 119.6 . . ?
C6 C19 H19 119.6 . . ?
C74 C20 C58 118.6(8) . . ?
C74 C20 C22 121.3(9) . . ?
C58 C20 C22 120.0(9) . . ?
C43 C21 C67 120.1(10) . . ?
C43 C21 C81 116.9(10) . . ?
C67 C21 C81 122.9(11) . . ?
N12 C22 C53 108.4(8) . . ?
N12 C22 C20 122.0(9) . . ?
C53 C22 C20 129.5(8) . . ?
C45 C23 C8 120.5(8) 4_576 . ?
C45 C23 H23 119.8 4_576 . ?
C8 C23 H23 119.8 . . ?
C45 C24 C38 121.0(8) 4_576 . ?
C45 C24 H24 119.5 4_576 . ?
C38 C24 H24 119.5 . . ?
C46 C25 C27 117.1(8) . . ?
C46 C25 C15 123.4(8) . . ?
C27 C25 C15 119.6(8) . . ?
C61 C26 C30 120.1(9) . . ?
C61 C26 C14 120.0(9) . . ?
C30 C26 C14 120.0(9) . . ?
C4 C27 C25 120.3(8) . . ?
C4 C27 H27 119.8 . . ?
C25 C27 H27 119.8 . . ?
C3 C28 C16 119.5(9) . . ?
C3 C28 C69 121.0(9) . . ?
C16 C28 C69 119.5(9) . . ?
C50 C29 C51 120.7(9) . . ?
C50 C29 H29 119.7 . . ?
C51 C29 H29 119.7 . . ?
C52 C30 C26 121.3(10) . . ?
C52 C30 H30 119.4 . . ?
C26 C30 H30 119.4 . . ?
C13 C31 C35 117.5(10) . . ?
C13 C31 H31 121.2 . . ?
C35 C31 H31 121.2 . . ?
C5 C32 C56 119.3(10) . . ?
C5 C32 H32 120.3 . . ?
C56 C32 H32 120.3 . . ?
C57 C33 C83 118.7(10) . . ?
C57 C33 C89 117.1(10) . . ?
C83 C33 C89 124.1(11) . . ?
O4 C34 O17 124.5(9) . . ?
O4 C34 C45 118.4(8) . . ?
O17 C34 C45 117.0(8) . . ?
C1 C35 C31 122.2(10) . . ?
C1 C35 H35 118.9 . . ?
C31 C35 H35 118.9 . . ?
C49 C36 C62 120.7(10) . . ?
C49 C36 H36 119.7 . . ?
C62 C36 H36 119.7 . . ?
N7 C37 C41 108.3(9) . . ?
N7 C37 C54 121.0(9) . . ?
C41 C37 C54 130.7(9) . . ?
C24 C38 C18 121.0(8) . . ?
C24 C38 H38 119.5 . . ?
C18 C38 H38 119.5 . . ?
N10 C39 C15 107.9(7) . . ?
N10 C39 C18 118.8(8) . . ?
C15 C39 C18 133.0(8) . . ?
C58 C40 C12 121.8(9) . . ?
C58 C40 H40 119.1 . . ?
C12 C40 H40 119.1 . . ?
N5 C41 C37 109.4(9) . . ?
N5 C41 C65 119.4(10) . . ?
C37 C41 C65 131.2(10) . . ?
C6 C42 C3 118.6(9) . . ?
C6 C42 H42 120.7 . . ?
C3 C42 H42 120.7 . . ?
C21 C43 C48 119.8(11) . . ?
C21 C43 H43 120.1 . . ?
C48 C43 H43 120.1 . . ?
C66 C44 C52 121.3(9) . . ?
C66 C44 C80 121.1(9) . . ?
C52 C44 C80 117.6(10) . . ?
C24 C45 C23 119.6(8) 4_575 4_575 ?
C24 C45 C34 119.5(8) 4_575 . ?
C23 C45 C34 120.9(8) 4_575 . ?
C59 C46 C25 121.2(8) . . ?
C59 C46 H46 119.4 . . ?
C25 C46 H46 119.4 . . ?
O22 C47 O20 123.7(9) . . ?
O22 C47 C50 118.7(9) . . ?
O20 C47 C50 117.6(9) . . ?
C43 C48 C10 120.0(11) . . ?
C43 C48 H48 120.0 . . ?
C10 C48 H48 120.0 . . ?
C36 C49 C5 120.5(9) . . ?
C36 C49 H49 119.7 . . ?
C5 C49 H49 119.7 . . ?
C29 C50 C55 118.3(8) . . ?
C29 C50 C47 121.7(8) . . ?
C55 C50 C47 119.9(9) . . ?
C101 C51 C29 120.3(9) . . ?
C101 C51 H51 119.8 . . ?
C29 C51 H51 119.8 . . ?
C44 C52 C30 118.2(10) . . ?
C44 C52 H52 120.9 . . ?
C30 C52 H52 120.9 . . ?
N13 C53 C22 108.4(8) . . ?
N13 C53 C101 120.7(9) . . ?
C22 C53 C101 130.7(8) . . ?
C73 C54 C63 119.4(10) . . ?
C73 C54 C37 119.2(9) . . ?
C63 C54 C37 121.4(10) . . ?
C60 C55 C50 119.7(9) . . ?
C60 C55 H55 120.2 . . ?
C50 C55 H55 120.2 . . ?
C62 C56 C32 120.1(9) . . ?
C62 C56 H56 120.0 . . ?
C32 C56 H56 120.0 . . ?
C33 C57 C63 121.3(10) . . ?
C33 C57 H57 119.4 . . ?
C63 C57 H57 119.4 . . ?
C40 C58 C20 119.8(9) . . ?
C40 C58 H58 120.1 . . ?
C20 C58 H58 120.1 . . ?
C2 C59 C46 120.5(8) . . ?
C2 C59 H59 119.7 . . ?
C46 C59 H59 119.7 . . ?
C55 C60 C101 122.3(9) . . ?
C55 C60 H60 118.9 . . ?
C101 C60 H60 118.9 . . ?
C26 C61 C66 120.1(10) . . ?
C26 C61 H61 119.9 . . ?
C66 C61 H61 119.9 . . ?
C36 C62 C56 120.5(9) . . ?
C36 C62 C77 121.2(9) . . ?
C56 C62 C77 118.3(9) . . ?
C54 C63 C57 119.0(10) . . ?
C54 C63 H63 120.5 . . ?
C57 C63 H63 120.5 . . ?
C68 C64 C87 121.9(11) . . ?
C68 C64 H64 119.1 . . ?
C87 C64 H64 119.1 . . ?
C87 C65 C79 119.1(10) . . ?
C87 C65 C41 121.5(10) . . ?
C79 C65 C41 119.1(10) . . ?
C44 C66 C61 119.0(10) . . ?
C44 C66 H66 120.5 . . ?
C61 C66 H66 120.5 . . ?
C21 C67 C82 121.5(11) . . ?
C21 C67 H67 119.2 . . ?
C82 C67 H67 119.2 . . ?
C64 C68 C91 119.9(10) . . ?
C64 C68 C86 119.3(10) . . ?
C91 C68 C86 120.6(10) . . ?
O15 C69 O12 123.4(10) . . ?
O15 C69 C28 116.5(9) . . ?
O12 C69 C28 120.0(9) . . ?
O29 C70 O8 124.4(9) . . ?
O29 C70 C12 116.2(9) . . ?
O8 C70 C12 119.1(9) . . ?
C12 C71 C74 120.2(9) . . ?
C12 C71 H71 119.9 . . ?
C74 C71 H71 119.9 . . ?
C11 C72 C84 121.0(11) . . ?
C11 C72 H72 119.5 . . ?
C84 C72 H72 119.5 . . ?
C54 C73 C83 120.6(10) . . ?
C54 C73 H73 119.7 . . ?
C83 C73 H73 119.7 . . ?
C20 C74 C71 120.4(9) . . ?
C20 C74 H74 119.8 . . ?
C71 C74 H74 119.8 . . ?
O26 C75 N15 121.0(14) . . ?
O26 C75 H75 119.5 . . ?
N15 C75 H75 119.5 . . ?
C13 C76 C85 121.3(10) . . ?
C13 C76 H76 119.4 . . ?
C85 C76 H76 119.4 . . ?
O13 C77 O14 126.2(10) . . ?
O13 C77 C62 117.1(10) . . ?
O14 C77 C62 116.7(9) . . ?
O21 C78 O33 122.1(10) . . ?
O21 C78 C1 120.6(10) . . ?
O33 C78 C1 117.2(10) . . ?
C91 C79 C65 121.0(11) . . ?
C91 C79 H79 119.5 . . ?
C65 C79 H79 119.5 . . ?
O2 C80 O31 121.0(10) . . ?
O2 C80 C44 119.7(10) . . ?
O31 C80 C44 119.2(10) . . ?
O23 C81 O24 122.5(11) . . ?
O23 C81 C21 116.0(12) . . ?
O24 C81 C21 121.3(11) . . ?
O23 C81 Zn6 59.3(6) . . ?
O24 C81 Zn6 63.2(6) . . ?
C21 C81 Zn6 175.0(9) . . ?
C10 C82 C67 118.0(10) . . ?
C10 C82 H82 121.0 . . ?
C67 C82 H82 121.0 . . ?
C73 C83 C33 120.9(11) . . ?
C73 C83 H83 119.5 . . ?
C33 C83 H83 119.5 . . ?
C7 C84 C72 118.8(11) . . ?
C7 C84 H84 120.6 . . ?
C72 C84 H84 120.6 . . ?
C1 C85 C76 120.1(10) . . ?
C1 C85 H85 120.0 . . ?
C76 C85 H85 120.0 . . ?
O5 C86 O7 127.2(10) . . ?
O5 C86 C68 116.4(10) . . ?
O7 C86 C68 116.2(10) . . ?
C65 C87 C64 119.0(11) . . ?
C65 C87 H87 120.5 . . ?
C64 C87 H87 120.5 . . ?
C11 C88 C92 117.3(11) . . ?
C11 C88 H88 121.3 . . ?
C92 C88 H88 121.3 . . ?
O18 C89 O19 123.0(13) . . ?
O18 C89 C33 123.0(12) . . ?
O19 C89 C33 113.9(11) . . ?
O32 C90 O30 120.7(12) . . ?
O32 C90 C7 121.0(13) . . ?
O30 C90 C7 118.4(12) . . ?
O32 C90 Zn5 61.5(7) . 1_655 ?
O30 C90 Zn5 59.5(6) . 1_655 ?
C7 C90 Zn5 173.5(9) . 1_655 ?
C79 C91 C68 118.9(11) . . ?
C79 C91 H91 120.6 . . ?
C68 C91 H91 120.6 . . ?
C7 C92 C88 120.9(11) . . ?
C7 C92 H92 119.5 . . ?
C88 C92 H92 119.5 . . ?
N15 C93 H93A 109.5 . . ?
N15 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
N15 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N15 C94 H94A 109.5 . . ?
N15 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N15 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O9 C95 N14 122.6(16) . . ?
O9 C95 H95 118.7 . . ?
N14 C95 H95 118.7 . . ?
N14 C97 H97A 109.5 . . ?
N14 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
N14 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N14 C98 H98A 109.5 . . ?
N14 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N14 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N2 C100 H10A 108.1 . . ?
N2 C100 H10B 110.8 . . ?
H10A C100 H10B 109.5 . . ?
N2 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C51 C101 C60 118.7(9) . . ?
C51 C101 C53 121.2(9) . . ?
C60 C101 C53 120.0(8) . . ?
O27 C103 N2 123(2) . . ?
O27 C103 H103 119.5 . . ?
N2 C103 H103 117.1 . . ?
N2 C102 H10D 108.9 . . ?
N2 C102 H10E 107.9 . . ?
H10D C102 H10E 109.5 . . ?
N2 C102 H10F 111.6 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N4 N1 N3 114.8(7) . . ?
N4 N1 C10 124.4(8) . . ?
N3 N1 C10 120.8(7) . . ?
C103 N2 C100 117(2) . . ?
C103 N2 C102 124.4(19) . . ?
C100 N2 C102 118.8(18) . . ?
C9 N3 N1 104.1(7) . . ?
N1 N4 C14 104.0(7) . . ?
C41 N5 N6 103.4(8) . . ?
N7 N6 N5 114.7(7) . . ?
N7 N6 C13 123.0(8) . . ?
N5 N6 C13 122.2(8) . . ?
C37 N7 N6 104.2(8) . . ?
N9 N8 N10 114.8(7) . . ?
N9 N8 C6 124.2(7) . . ?
N10 N8 C6 120.9(7) . . ?
C15 N9 N8 104.5(7) . . ?
C39 N10 N8 104.3(7) . . ?
N12 N11 N13 115.9(7) . . ?
N12 N11 C11 122.6(8) . . ?
N13 N11 C11 121.4(8) . . ?
C22 N12 N11 104.2(7) . . ?
N11 N13 C53 103.0(7) . . ?
C95 N14 C98 120.7(14) . . ?
C95 N14 C97 120.5(14) . . ?
C98 N14 C97 118.7(14) . . ?
C75 N15 C94 125.2(12) . . ?
C75 N15 C93 117.4(11) . . ?
C94 N15 C93 117.4(12) . . ?
Zn1 O1 Zn2 113.0(3) . . ?
Zn1 O1 Zn4 107.8(3) . . ?
Zn2 O1 Zn4 106.5(3) . . ?
C80 O2 Zn2 86.9(7) . . ?
Zn7 O3 Zn3 114.4(4) . . ?
C34 O4 Zn2 142.3(7) . . ?
C86 O5 Zn2 125.6(7) . . ?
C17 O6 Zn3 119.9(6) . . ?
C86 O7 Zn4 133.5(7) . . ?
C70 O8 Zn2 124.4(6) . 4_576 ?
C95 O9 Zn4 116.6(10) . . ?
C77 O13 Zn7 133.2(8) . 4_585 ?
C77 O14 Zn3 129.6(7) . 4_585 ?
C69 O15 Zn5 117.2(7) . . ?
C34 O17 Zn1 123.8(6) . . ?
C89 O18 Zn7 125.3(9) . 4_585 ?
C47 O20 Zn1 115.4(6) . . ?
C47 O22 Zn4 133.0(7) . . ?
C81 O23 Zn6 91.5(8) . . ?
C81 O24 Zn6 87.4(8) . . ?
C75 O26 Zn6 124.9(11) . . ?
C103 O27 Zn5 134.2(15) . . ?
C17 O28 Zn1 134.3(6) . . ?
C70 O29 Zn4 132.0(7) . 4_576 ?
C90 O30 Zn5 90.7(8) . 1_655 ?
C80 O31 Zn2 94.5(7) . . ?
C90 O32 Zn5 90.4(9) . 1_655 ?
C78 O33 Zn6 111.7(7) . 1_655 ?
O20 Zn1 O17 100.2(3) . . ?
O20 Zn1 O1 122.1(3) . . ?
O17 Zn1 O1 114.7(3) . . ?
O20 Zn1 O28 107.9(3) . . ?
O17 Zn1 O28 106.7(3) . . ?
O1 Zn1 O28 104.4(3) . . ?
O1 Zn2 O5 98.1(3) . . ?
O1 Zn2 O8 106.4(3) . 4_575 ?
O5 Zn2 O8 90.2(3) . 4_575 ?
O1 Zn2 O4 96.5(3) . . ?
O5 Zn2 O4 164.5(3) . . ?
O8 Zn2 O4 90.3(3) 4_575 . ?
O1 Zn2 O31 154.8(3) . . ?
O5 Zn2 O31 84.7(3) . . ?
O8 Zn2 O31 98.6(3) 4_575 . ?
O4 Zn2 O31 80.0(3) . . ?
O1 Zn2 O2 98.1(3) . . ?
O5 Zn2 O2 85.1(3) . . ?
O8 Zn2 O2 155.5(3) 4_575 . ?
O4 Zn2 O2 88.0(3) . . ?
O31 Zn2 O2 57.1(3) . . ?
O3 Zn3 O14 104.6(3) . 4_586 ?
O3 Zn3 O6 123.9(3) . . ?
O14 Zn3 O6 131.5(3) 4_586 . ?
O3 Zn3 O11 101.3(4) . . ?
O14 Zn3 O11 87.5(4) 4_586 . ?
O6 Zn3 O11 83.0(3) . . ?
O3 Zn3 O10 104.0(3) . . ?
O14 Zn3 O10 86.4(3) 4_586 . ?
O6 Zn3 O10 82.8(3) . . ?
O11 Zn3 O10 154.7(3) . . ?
O7 Zn4 O34 97.4(3) . . ?
O7 Zn4 O22 169.0(3) . . ?
O34 Zn4 O22 83.9(3) . . ?
O7 Zn4 O29 92.9(3) . 4_575 ?
O34 Zn4 O29 169.4(3) . 4_575 ?
O22 Zn4 O29 85.5(3) . 4_575 ?
O7 Zn4 O1 98.6(3) . . ?
O34 Zn4 O1 94.4(3) . . ?
O22 Zn4 O1 92.2(3) . . ?
O29 Zn4 O1 86.4(3) 4_575 . ?
O7 Zn4 O9 82.2(3) . . ?
O34 Zn4 O9 89.7(3) . . ?
O22 Zn4 O9 86.9(3) . . ?
O29 Zn4 O9 89.3(3) 4_575 . ?
O1 Zn4 O9 175.6(3) . . ?
O15 Zn5 O35 121.9(4) . . ?
O15 Zn5 O27 100.1(3) . . ?
O35 Zn5 O27 99.0(4) . . ?
O15 Zn5 O30 113.5(3) . 1_455 ?
O35 Zn5 O30 84.6(4) . 1_455 ?
O27 Zn5 O30 138.0(4) . 1_455 ?
O15 Zn5 O32 106.0(4) . 1_455 ?
O35 Zn5 O32 128.2(4) . 1_455 ?
O27 Zn5 O32 90.0(4) . 1_455 ?
O30 Zn5 O32 57.6(4) 1_455 1_455 ?
O15 Zn5 C90 114.5(4) . 1_455 ?
O35 Zn5 C90 106.8(4) . 1_455 ?
O27 Zn5 C90 113.4(4) . 1_455 ?
O30 Zn5 C90 29.7(4) 1_455 1_455 ?
O32 Zn5 C90 28.0(4) 1_455 1_455 ?
O33 Zn6 O26 101.2(3) 1_455 . ?
O33 Zn6 O25 120.6(3) 1_455 . ?
O26 Zn6 O25 91.5(4) . . ?
O33 Zn6 O23 118.1(3) 1_455 . ?
O26 Zn6 O23 134.0(4) . . ?
O25 Zn6 O23 88.4(3) . . ?
O33 Zn6 O24 100.7(3) 1_455 . ?
O26 Zn6 O24 93.0(4) . . ?
O25 Zn6 O24 136.7(3) . . ?
O23 Zn6 O24 58.6(3) . . ?
O33 Zn6 C81 111.5(4) 1_455 . ?
O26 Zn6 C81 115.9(4) . . ?
O25 Zn6 C81 113.9(4) . . ?
O23 Zn6 C81 29.2(3) . . ?
O24 Zn6 C81 29.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C59 C2 C4 C27 0.7(14) . . . . ?
C17 C2 C4 C27 179.5(8) . . . . ?
C32 C5 C9 N3 -152.5(9) . . . . ?
C49 C5 C9 N3 22.2(14) . . . . ?
C32 C5 C9 C14 24.2(17) . . . . ?
C49 C5 C9 C14 -161.0(10) . . . . ?
N3 C9 C14 N4 1.7(11) . . . . ?
C5 C9 C14 N4 -175.3(10) . . . . ?
N3 C9 C14 C26 -179.8(10) . . . . ?
C5 C9 C14 C26 3.2(19) . . . . ?
C59 C2 C17 O28 3.3(14) . . . . ?
C4 C2 C17 O28 -175.5(9) . . . . ?
C59 C2 C17 O6 -172.1(9) . . . . ?
C4 C2 C17 O6 9.1(13) . . . . ?
C23 C8 C18 C38 -4.2(13) . . . . ?
C23 C8 C18 C39 173.6(8) . . . . ?
C28 C16 C19 C6 1.0(14) . . . . ?
C42 C6 C19 C16 -0.2(14) . . . . ?
N8 C6 C19 C16 176.5(8) . . . . ?
C74 C20 C22 N12 -61.3(14) . . . . ?
C58 C20 C22 N12 116.4(11) . . . . ?
C74 C20 C22 C53 121.0(12) . . . . ?
C58 C20 C22 C53 -61.3(14) . . . . ?
C18 C8 C23 C45 2.1(13) . . . 4_576 ?
N9 C15 C25 C46 -146.4(9) . . . . ?
C39 C15 C25 C46 35.4(15) . . . . ?
N9 C15 C25 C27 33.0(13) . . . . ?
C39 C15 C25 C27 -145.2(10) . . . . ?
N4 C14 C26 C61 -130.6(10) . . . . ?
C9 C14 C26 C61 51.0(16) . . . . ?
N4 C14 C26 C30 49.3(13) . . . . ?
C9 C14 C26 C30 -129.0(12) . . . . ?
C2 C4 C27 C25 0.5(14) . . . . ?
C46 C25 C27 C4 -0.7(13) . . . . ?
C15 C25 C27 C4 179.9(8) . . . . ?
C42 C3 C28 C16 0.0(14) . . . . ?
C42 C3 C28 C69 -178.8(9) . . . . ?
C19 C16 C28 C3 -0.9(14) . . . . ?
C19 C16 C28 C69 177.9(9) . . . . ?
C61 C26 C30 C52 -1.9(15) . . . . ?
C14 C26 C30 C52 178.1(9) . . . . ?
C76 C13 C31 C35 -0.8(16) . . . . ?
N6 C13 C31 C35 -177.7(9) . . . . ?
C49 C5 C32 C56 2.4(15) . . . . ?
C9 C5 C32 C56 177.1(9) . . . . ?
C85 C1 C35 C31 -2.2(17) . . . . ?
C78 C1 C35 C31 174.1(10) . . . . ?
C13 C31 C35 C1 1.9(16) . . . . ?
C45 C24 C38 C18 1.1(14) 4_576 . . . ?
C8 C18 C38 C24 2.7(13) . . . . ?
C39 C18 C38 C24 -175.1(8) . . . . ?
N9 C15 C39 N10 1.2(10) . . . . ?
C25 C15 C39 N10 179.5(9) . . . . ?
N9 C15 C39 C18 -173.0(9) . . . . ?
C25 C15 C39 C18 5.4(17) . . . . ?
C8 C18 C39 N10 -142.1(9) . . . . ?
C38 C18 C39 N10 35.6(12) . . . . ?
C8 C18 C39 C15 31.5(15) . . . . ?
C38 C18 C39 C15 -150.7(10) . . . . ?
C71 C12 C40 C58 3.9(15) . . . . ?
C70 C12 C40 C58 -179.7(9) . . . . ?
N7 C37 C41 N5 -1.7(13) . . . . ?
C54 C37 C41 N5 177.4(11) . . . . ?
N7 C37 C41 C65 176.0(11) . . . . ?
C54 C37 C41 C65 -5(2) . . . . ?
C19 C6 C42 C3 -0.7(14) . . . . ?
N8 C6 C42 C3 -177.4(8) . . . . ?
C28 C3 C42 C6 0.8(14) . . . . ?
C67 C21 C43 C48 -0.7(16) . . . . ?
C81 C21 C43 C48 -177.9(9) . . . . ?
O4 C34 C45 C24 -4.8(13) . . . 4_575 ?
O17 C34 C45 C24 172.3(8) . . . 4_575 ?
O4 C34 C45 C23 173.7(9) . . . 4_575 ?
O17 C34 C45 C23 -9.2(13) . . . 4_575 ?
C27 C25 C46 C59 -0.3(13) . . . . ?
C15 C25 C46 C59 179.1(8) . . . . ?
C21 C43 C48 C10 1.4(15) . . . . ?
C82 C10 C48 C43 -0.6(15) . . . . ?
N1 C10 C48 C43 -179.3(9) . . . . ?
C62 C36 C49 C5 1.7(15) . . . . ?
C32 C5 C49 C36 -3.3(15) . . . . ?
C9 C5 C49 C36 -178.3(9) . . . . ?
C51 C29 C50 C55 2.0(14) . . . . ?
C51 C29 C50 C47 179.2(9) . . . . ?
O22 C47 C50 C29 158.4(9) . . . . ?
O20 C47 C50 C29 -23.1(14) . . . . ?
O22 C47 C50 C55 -24.3(14) . . . . ?
O20 C47 C50 C55 154.2(9) . . . . ?
C50 C29 C51 C101 -3.5(14) . . . . ?
C66 C44 C52 C30 -0.1(15) . . . . ?
C80 C44 C52 C30 -179.3(9) . . . . ?
C26 C30 C52 C44 2.6(15) . . . . ?
N12 C22 C53 N13 -2.3(11) . . . . ?
C20 C22 C53 N13 175.6(9) . . . . ?
N12 C22 C53 C101 173.6(10) . . . . ?
C20 C22 C53 C101 -8.4(18) . . . . ?
N7 C37 C54 C73 -15.3(17) . . . . ?
C41 C37 C54 C73 165.6(12) . . . . ?
N7 C37 C54 C63 164.3(10) . . . . ?
C41 C37 C54 C63 -14.7(19) . . . . ?
C29 C50 C55 C60 1.1(14) . . . . ?
C47 C50 C55 C60 -176.3(9) . . . . ?
C5 C32 C56 C62 0.1(15) . . . . ?
C83 C33 C57 C63 2.6(18) . . . . ?
C89 C33 C57 C63 -179.0(11) . . . . ?
C12 C40 C58 C20 -1.9(14) . . . . ?
C74 C20 C58 C40 -1.3(14) . . . . ?
C22 C20 C58 C40 -179.1(9) . . . . ?
C4 C2 C59 C46 -1.7(14) . . . . ?
C17 C2 C59 C46 179.5(8) . . . . ?
C25 C46 C59 C2 1.5(14) . . . . ?
C50 C55 C60 C101 -2.7(15) . . . . ?
C30 C26 C61 C66 -1.3(15) . . . . ?
C14 C26 C61 C66 178.6(9) . . . . ?
C49 C36 C62 C56 0.9(15) . . . . ?
C49 C36 C62 C77 179.7(9) . . . . ?
C32 C56 C62 C36 -1.7(15) . . . . ?
C32 C56 C62 C77 179.4(9) . . . . ?
C73 C54 C63 C57 2.4(17) . . . . ?
C37 C54 C63 C57 -177.3(10) . . . . ?
C33 C57 C63 C54 -2.9(17) . . . . ?
N5 C41 C65 C87 -81.0(14) . . . . ?
C37 C41 C65 C87 101.5(15) . . . . ?
N5 C41 C65 C79 93.4(13) . . . . ?
C37 C41 C65 C79 -84.1(16) . . . . ?
C52 C44 C66 C61 -3.0(15) . . . . ?
C80 C44 C66 C61 176.1(9) . . . . ?
C26 C61 C66 C44 3.8(15) . . . . ?
C43 C21 C67 C82 -0.8(16) . . . . ?
C81 C21 C67 C82 176.3(10) . . . . ?
C87 C64 C68 C91 3.5(17) . . . . ?
C87 C64 C68 C86 -173.2(10) . . . . ?
C3 C28 C69 O15 20.8(14) . . . . ?
C16 C28 C69 O15 -158.0(9) . . . . ?
C3 C28 C69 O12 -161.2(10) . . . . ?
C16 C28 C69 O12 20.0(14) . . . . ?
C71 C12 C70 O29 159.9(10) . . . . ?
C40 C12 C70 O29 -16.4(14) . . . . ?
C71 C12 C70 O8 -26.2(14) . . . . ?
C40 C12 C70 O8 157.5(10) . . . . ?
C40 C12 C71 C74 -2.6(14) . . . . ?
C70 C12 C71 C74 -178.9(9) . . . . ?
C88 C11 C72 C84 0.0(18) . . . . ?
N11 C11 C72 C84 177.4(10) . . . . ?
C63 C54 C73 C83 -1.6(18) . . . . ?
C37 C54 C73 C83 178.1(10) . . . . ?
C58 C20 C74 C71 2.6(14) . . . . ?
C22 C20 C74 C71 -179.6(9) . . . . ?
C12 C71 C74 C20 -0.6(14) . . . . ?
C31 C13 C76 C85 -0.1(17) . . . . ?
N6 C13 C76 C85 176.8(10) . . . . ?
C36 C62 C77 O13 175.1(10) . . . . ?
C56 C62 C77 O13 -6.0(15) . . . . ?
C36 C62 C77 O14 -5.4(15) . . . . ?
C56 C62 C77 O14 173.5(10) . . . . ?
C85 C1 C78 O21 -7.4(17) . . . . ?
C35 C1 C78 O21 176.4(11) . . . . ?
C85 C1 C78 O33 169.4(10) . . . . ?
C35 C1 C78 O33 -6.7(16) . . . . ?
C87 C65 C79 C91 0.4(17) . . . . ?
C41 C65 C79 C91 -174.1(10) . . . . ?
C66 C44 C80 O2 26.7(15) . . . . ?
C52 C44 C80 O2 -154.1(10) . . . . ?
C66 C44 C80 O31 -152.1(10) . . . . ?
C52 C44 C80 O31 27.1(14) . . . . ?
C43 C21 C81 O23 -178.4(10) . . . . ?
C67 C21 C81 O23 4.5(16) . . . . ?
C43 C21 C81 O24 6.3(16) . . . . ?
C67 C21 C81 O24 -170.8(11) . . . . ?
C48 C10 C82 C67 -0.8(15) . . . . ?
N1 C10 C82 C67 177.8(9) . . . . ?
C21 C67 C82 C10 1.5(16) . . . . ?
C54 C73 C83 C33 1.3(18) . . . . ?
C57 C33 C83 C73 -1.8(18) . . . . ?
C89 C33 C83 C73 180.0(11) . . . . ?
C92 C7 C84 C72 -1.2(18) . . . . ?
C90 C7 C84 C72 176.7(10) . . . . ?
C11 C72 C84 C7 -0.1(18) . . . . ?
C35 C1 C85 C76 1.3(17) . . . . ?
C78 C1 C85 C76 -175.0(10) . . . . ?
C13 C76 C85 C1 -0.2(17) . . . . ?
C64 C68 C86 O5 -44.9(15) . . . . ?
C91 C68 C86 O5 138.4(11) . . . . ?
C64 C68 C86 O7 131.0(12) . . . . ?
C91 C68 C86 O7 -45.7(16) . . . . ?
C79 C65 C87 C64 3.9(16) . . . . ?
C41 C65 C87 C64 178.3(10) . . . . ?
C68 C64 C87 C65 -5.9(17) . . . . ?
C72 C11 C88 C92 1.3(17) . . . . ?
N11 C11 C88 C92 -176.1(10) . . . . ?
C57 C33 C89 O18 -6(2) . . . . ?
C83 C33 C89 O18 172.4(13) . . . . ?
C57 C33 C89 O19 177.7(13) . . . . ?
C83 C33 C89 O19 -4(2) . . . . ?
C84 C7 C90 O32 -8.8(19) . . . . ?
C92 C7 C90 O32 169.1(13) . . . . ?
C84 C7 C90 O30 171.0(12) . . . . ?
C92 C7 C90 O30 -11.1(18) . . . . ?
C65 C79 C91 C68 -2.9(17) . . . . ?
C64 C68 C91 C79 0.9(17) . . . . ?
C86 C68 C91 C79 177.6(10) . . . . ?
C84 C7 C92 C88 2.6(18) . . . . ?
C90 C7 C92 C88 -175.3(11) . . . . ?
C11 C88 C92 C7 -2.6(17) . . . . ?
C29 C51 C101 C60 1.9(14) . . . . ?
C29 C51 C101 C53 -175.0(9) . . . . ?
C55 C60 C101 C51 1.2(15) . . . . ?
C55 C60 C101 C53 178.1(9) . . . . ?
N13 C53 C101 C51 156.5(9) . . . . ?
C22 C53 C101 C51 -19.0(16) . . . . ?
N13 C53 C101 C60 -20.3(14) . . . . ?
C22 C53 C101 C60 164.2(10) . . . . ?
C82 C10 N1 N4 -3.9(14) . . . . ?
C48 C10 N1 N4 174.8(8) . . . . ?
C82 C10 N1 N3 176.7(8) . . . . ?
C48 C10 N1 N3 -4.6(13) . . . . ?
O27 C103 N2 C100 -177(2) . . . . ?
O27 C103 N2 C102 2(4) . . . . ?
C14 C9 N3 N1 -0.8(10) . . . . ?
C5 C9 N3 N1 176.6(8) . . . . ?
N4 N1 N3 C9 -0.4(10) . . . . ?
C10 N1 N3 C9 179.1(8) . . . . ?
N3 N1 N4 C14 1.4(9) . . . . ?
C10 N1 N4 C14 -178.0(8) . . . . ?
C9 C14 N4 N1 -1.8(10) . . . . ?
C26 C14 N4 N1 179.5(8) . . . . ?
C37 C41 N5 N6 0.8(12) . . . . ?
C65 C41 N5 N6 -177.2(9) . . . . ?
C41 N5 N6 N7 0.4(11) . . . . ?
C41 N5 N6 C13 177.8(9) . . . . ?
C76 C13 N6 N7 -179.9(10) . . . . ?
C31 C13 N6 N7 -3.0(15) . . . . ?
C76 C13 N6 N5 2.8(16) . . . . ?
C31 C13 N6 N5 179.7(10) . . . . ?
C41 C37 N7 N6 1.8(11) . . . . ?
C54 C37 N7 N6 -177.4(9) . . . . ?
N5 N6 N7 C37 -1.4(11) . . . . ?
C13 N6 N7 C37 -178.9(9) . . . . ?
C19 C6 N8 N9 173.4(8) . . . . ?
C42 C6 N8 N9 -9.9(13) . . . . ?
C19 C6 N8 N10 -10.9(13) . . . . ?
C42 C6 N8 N10 165.8(8) . . . . ?
C39 C15 N9 N8 -1.6(9) . . . . ?
C25 C15 N9 N8 179.9(8) . . . . ?
N10 N8 N9 C15 1.5(9) . . . . ?
C6 N8 N9 C15 177.5(8) . . . . ?
C15 C39 N10 N8 -0.3(9) . . . . ?
C18 C39 N10 N8 174.9(7) . . . . ?
N9 N8 N10 C39 -0.8(9) . . . . ?
C6 N8 N10 C39 -176.9(8) . . . . ?
C72 C11 N11 N12 -174.3(10) . . . . ?
C88 C11 N11 N12 3.2(15) . . . . ?
C72 C11 N11 N13 3.3(15) . . . . ?
C88 C11 N11 N13 -179.2(9) . . . . ?
C53 C22 N12 N11 2.3(11) . . . . ?
C20 C22 N12 N11 -175.8(9) . . . . ?
N13 N11 N12 C22 -1.7(11) . . . . ?
C11 N11 N12 C22 176.0(9) . . . . ?
N12 N11 N13 C53 0.2(11) . . . . ?
C11 N11 N13 C53 -177.4(9) . . . . ?
C22 C53 N13 N11 1.2(10) . . . . ?
C101 C53 N13 N11 -175.2(8) . . . . ?
O9 C95 N14 C98 -1(3) . . . . ?
O9 C95 N14 C97 176.6(18) . . . . ?
O26 C75 N15 C94 1(2) . . . . ?
O26 C75 N15 C93 179.0(13) . . . . ?
O31 C80 O2 Zn2 -7.1(10) . . . . ?
C44 C80 O2 Zn2 174.2(9) . . . . ?
O18 Zn7 O3 Zn3 -153.4(5) 4_586 . . . ?
O13 Zn7 O3 Zn3 -22.0(6) 4_586 . . . ?
O36 Zn7 O3 Zn3 -104.1(5) . . . . ?
O16 Zn7 O3 Zn3 89.2(5) . . . . ?
O17 C34 O4 Zn2 18.3(18) . . . . ?
C45 C34 O4 Zn2 -164.8(8) . . . . ?
O7 C86 O5 Zn2 -38.2(17) . . . . ?
C68 C86 O5 Zn2 137.2(8) . . . . ?
O28 C17 O6 Zn3 17.9(13) . . . . ?
C2 C17 O6 Zn3 -166.7(6) . . . . ?
O5 C86 O7 Zn4 16(2) . . . . ?
C68 C86 O7 Zn4 -159.7(8) . . . . ?
O29 C70 O8 Zn2 -5.5(16) . . . 4_576 ?
C12 C70 O8 Zn2 -178.8(6) . . . 4_576 ?
N14 C95 O9 Zn4 -173.0(16) . . . . ?
O14 C77 O13 Zn7 -17(2) . . . 4_585 ?
C62 C77 O13 Zn7 162.0(8) . . . 4_585 ?
O13 C77 O14 Zn3 11.6(18) . . . 4_585 ?
C62 C77 O14 Zn3 -167.9(7) . . . 4_585 ?
O12 C69 O15 Zn5 -3.3(14) . . . . ?
C28 C69 O15 Zn5 174.7(6) . . . . ?
O4 C34 O17 Zn1 6.9(14) . . . . ?
C45 C34 O17 Zn1 -170.1(6) . . . . ?
O19 C89 O18 Zn7 -7(2) . . . 4_585 ?
C33 C89 O18 Zn7 176.6(8) . . . 4_585 ?
O22 C47 O20 Zn1 18.2(13) . . . . ?
C50 C47 O20 Zn1 -160.2(7) . . . . ?
O20 C47 O22 Zn4 -68.1(13) . . . . ?
C50 C47 O22 Zn4 110.3(9) . . . . ?
O24 C81 O23 Zn6 -2.4(13) . . . . ?
C21 C81 O23 Zn6 -177.7(8) . . . . ?
O23 C81 O24 Zn6 2.3(12) . . . . ?
C21 C81 O24 Zn6 177.3(10) . . . . ?
N15 C75 O26 Zn6 -176.7(8) . . . . ?
N2 C103 O27 Zn5 170.8(14) . . . . ?
O6 C17 O28 Zn1 -119.4(9) . . . . ?
C2 C17 O28 Zn1 65.3(12) . . . . ?
O8 C70 O29 Zn4 46.9(16) . . . 4_576 ?
C12 C70 O29 Zn4 -139.5(8) . . . 4_576 ?
O32 C90 O30 Zn5 -7.4(14) . . . 1_655 ?
C7 C90 O30 Zn5 172.9(10) . . . 1_655 ?
O2 C80 O31 Zn2 7.7(11) . . . . ?
C44 C80 O31 Zn2 -173.5(8) . . . . ?
O30 C90 O32 Zn5 7.2(14) . . . 1_655 ?
C7 C90 O32 Zn5 -173.0(11) . . . 1_655 ?
O21 C78 O33 Zn6 0.5(14) . . . 1_655 ?
C1 C78 O33 Zn6 -176.3(8) . . . 1_655 ?

_refine_diff_density_max         1.850
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.124

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.250 -0.029 315.1 -2.5
2 0.000 0.750 -0.005 314.4 -1.9
3 0.110 0.000 0.000 21.5 -2.6
4 0.390 0.500 0.000 23.8 -2.7
5 0.500 0.249 -0.009 313.1 -1.8
6 0.500 0.751 -0.032 313.8 -2.4
7 0.610 0.500 0.000 21.5 -2.6
8 0.890 0.000 0.000 21.2 -2.5
9 0.110 0.500 0.500 21.6 -2.6
10 0.390 1.000 0.500 21.2 -2.6
11 0.610 0.000 0.500 21.6 -2.6
12 0.890 0.500 0.500 21.2 -2.6
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_ljy_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1974069'
loop_
_audit_author_name
_audit_author_address
'Jingyang Li'
;Jilin University
China
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H16 N3 O5 Zn'
_chemical_formula_weight         479.76

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 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+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   24.0057(12)
_cell_length_b                   24.6946(13)
_cell_length_c                   8.5544(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5071.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    993
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.003
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14815
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.897
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2298
_reflns_number_gt                2012
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0601P)²+10.3798P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2298
_refine_ls_number_parameters     155
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1427
_refine_ls_wR_factor_gt          0.1403
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_restrained_S_all      1.238
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

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 0.0000 0.48143(2) 0.83560(6) 0.0437(2) Uani 1 2 d S T P . .
O1 O 0.05781(13) 0.43177(13) 0.9358(4) 0.0744(9) Uani 1 1 d . . . . .
O2 O 0.05965(13) 0.46055(13) 1.1836(4) 0.0690(8) Uani 1 1 d . . . . .
O3 O 0.0000 0.4489(3) 0.6185(6) 0.0975(17) Uani 1 2 d S T P . .
N1 N 0.2500 0.17299(17) 1.2500 0.0622(13) Uani 1 2 d S T P . .
N2 N 0.20616(15) 0.20162(12) 1.1986(4) 0.0597(9) Uani 1 1 d . . . . .
C1 C -0.0426(6) 0.4268(7) 0.5730(17) 0.152(6) Uani 0.5 1 d . U P . .
H1A H -0.0520 0.4401 0.4708 0.228 Uiso 0.5 1 calc R U P . .
H1B H -0.0725 0.4346 0.6441 0.228 Uiso 0.5 1 calc R U P . .
H1C H -0.0368 0.3884 0.5683 0.228 Uiso 0.5 1 calc R U P . .
C2 C 0.2500 0.0039(3) 1.2500 0.168(6) Uani 1 2 d S T P . .
H1 H 0.2500 -0.0337 1.2500 0.201 Uiso 1 2 d R U P . .
C3 C 0.11251(17) 0.38357(14) 1.1146(5) 0.0538(9) Uani 1 1 d . . . . .
C4 C 0.2005(2) 0.08790(18) 1.2510(10) 0.110(2) Uani 1 1 d . . . . .
H3 H 0.1669 0.1067 1.2484 0.132 Uiso 1 1 calc R U . . .
C5 C 0.07390(16) 0.42869(16) 1.0750(5) 0.0563(9) Uani 1 1 d . . . . .
C6 C 0.18457(17) 0.29834(13) 1.1832(4) 0.0512(9) Uani 1 1 d . . . . .
C7 C 0.14593(16) 0.38526(13) 1.2457(5) 0.0529(9) Uani 1 1 d . . . . .
H6 H 0.1440 0.4150 1.3120 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1500(2) 0.29576(16) 1.0544(5) 0.0689(12) Uani 1 1 d . . . . .
H7 H 0.1503 0.2652 0.9910 0.083 Uiso 1 1 calc R U . . .
C9 C 0.22285(16) 0.25297(14) 1.2187(4) 0.0532(9) Uani 1 1 d . . . . .
C10 C 0.18212(17) 0.34354(14) 1.2800(4) 0.0538(9) Uani 1 1 d . . . . .
H9 H 0.2049 0.3456 1.3678 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1151(2) 0.33863(16) 1.0196(5) 0.0690(12) Uani 1 1 d . . . . .
H10 H 0.0930 0.3371 0.9304 0.083 Uiso 1 1 calc R U . . .
C12 C 0.2500 0.1150(2) 1.2500 0.077(2) Uani 1 2 d S T P . .
C13 C 0.2013(3) 0.0318(2) 1.2560(14) 0.156(4) Uani 1 1 d . . . . .
H12 H 0.1679 0.0129 1.2636 0.187 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 2.023(5) . ?
Zn1 O2 2.032(3) 3_567 ?
Zn1 O2 2.032(3) 9_567 ?
Zn1 O1 2.041(3) 11 ?
Zn1 O1 2.041(3) . ?
Zn1 Zn1 2.9585(11) 9_567 ?
O1 C5 1.254(5) . ?
O2 C5 1.264(5) . ?
O2 Zn1 2.032(3) 9_567 ?
O3 C1 1.224(10) . ?
O3 C1 1.224(10) 11 ?
N1 N2 1.342(4) 8_547 ?
N1 N2 1.342(4) . ?
N1 C12 1.433(6) . ?
N2 C9 1.341(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C13 1.357(7) . ?
C2 C13 1.357(7) 8_547 ?
C2 H1 0.9300 . ?
C3 C11 1.377(5) . ?
C3 C7 1.379(5) . ?
C3 C5 1.488(5) . ?
C4 C12 1.364(6) . ?
C4 C13 1.387(6) . ?
C4 H3 0.9300 . ?
C6 C8 1.380(6) . ?
C6 C10 1.391(5) . ?
C6 C9 1.481(5) . ?
C7 C10 1.379(5) . ?
C7 H6 0.9300 . ?
C8 C11 1.383(6) . ?
C8 H7 0.9300 . ?
C9 C9 1.409(8) 8_547 ?
C10 H9 0.9300 . ?
C11 H10 0.9300 . ?
C12 C4 1.364(6) 8_547 ?
C13 H12 0.9300 . ?

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
O3 Zn1 O2 101.88(16) . 3_567 ?
O3 Zn1 O2 101.88(16) . 9_567 ?
O2 Zn1 O2 89.60(19) 3_567 9_567 ?
O3 Zn1 O1 98.45(17) . 11 ?
O2 Zn1 O1 159.50(13) 3_567 11 ?
O2 Zn1 O1 88.76(14) 9_567 11 ?
O3 Zn1 O1 98.45(17) . . ?
O2 Zn1 O1 88.76(14) 3_567 . ?
O2 Zn1 O1 159.50(13) 9_567 . ?
O1 Zn1 O1 85.70(19) 11 . ?
O3 Zn1 Zn1 174.67(19) . 9_567 ?
O2 Zn1 Zn1 81.84(9) 3_567 9_567 ?
O2 Zn1 Zn1 81.84(9) 9_567 9_567 ?
O1 Zn1 Zn1 77.70(9) 11 9_567 ?
O1 Zn1 Zn1 77.70(9) . 9_567 ?
C5 O1 Zn1 130.1(3) . . ?
C5 O2 Zn1 124.8(3) . 9_567 ?
C1 O3 C1 113.5(16) . 11 ?
C1 O3 Zn1 118.0(7) . . ?
C1 O3 Zn1 118.0(7) 11 . ?
N2 N1 N2 116.4(4) 8_547 . ?
N2 N1 C12 121.8(2) 8_547 . ?
N2 N1 C12 121.8(2) . . ?
C9 N2 N1 102.8(3) . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C13 C2 C13 119.1(7) . 8_547 ?
C13 C2 H1 120.4 . . ?
C13 C2 H1 120.4 8_547 . ?
C11 C3 C7 118.5(4) . . ?
C11 C3 C5 119.8(4) . . ?
C7 C3 C5 121.6(3) . . ?
C12 C4 C13 118.6(5) . . ?
C12 C4 H3 120.7 . . ?
C13 C4 H3 120.7 . . ?
O1 C5 O2 125.2(4) . . ?
O1 C5 C3 117.0(4) . . ?
O2 C5 C3 117.9(4) . . ?
C8 C6 C10 119.1(4) . . ?
C8 C6 C9 120.1(3) . . ?
C10 C6 C9 120.8(3) . . ?
C3 C7 C10 121.1(3) . . ?
C3 C7 H6 119.4 . . ?
C10 C7 H6 119.4 . . ?
C6 C8 C11 120.1(4) . . ?
C6 C8 H7 120.0 . . ?
C11 C8 H7 120.0 . . ?
N2 C9 C9 109.0(2) . 8_547 ?
N2 C9 C6 120.3(4) . . ?
C9 C9 C6 130.7(2) 8_547 . ?
C7 C10 C6 119.9(4) . . ?
C7 C10 H9 120.0 . . ?
C6 C10 H9 120.0 . . ?
C3 C11 C8 121.1(4) . . ?
C3 C11 H10 119.4 . . ?
C8 C11 H10 119.4 . . ?
C4 C12 C4 121.3(5) . 8_547 ?
C4 C12 N1 119.4(3) . . ?
C4 C12 N1 119.4(3) 8_547 . ?
C2 C13 C4 121.2(6) . . ?
C2 C13 H12 119.4 . . ?
C4 C13 H12 119.4 . . ?

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
N2 N1 N2 C9 -0.18(19) 8_547 . . . ?
C12 N1 N2 C9 179.82(19) . . . . ?
Zn1 O1 C5 O2 -6.3(7) . . . . ?
Zn1 O1 C5 C3 173.3(3) . . . . ?
Zn1 O2 C5 O1 8.0(6) 9_567 . . . ?
Zn1 O2 C5 C3 -171.6(3) 9_567 . . . ?
C11 C3 C5 O1 -20.8(6) . . . . ?
C7 C3 C5 O1 159.6(4) . . . . ?
C11 C3 C5 O2 158.8(4) . . . . ?
C7 C3 C5 O2 -20.8(6) . . . . ?
C11 C3 C7 C10 1.3(6) . . . . ?
C5 C3 C7 C10 -179.1(4) . . . . ?
C10 C6 C8 C11 2.4(6) . . . . ?
C9 C6 C8 C11 -178.7(4) . . . . ?
N1 N2 C9 C9 0.5(5) . . . 8_547 ?
N1 N2 C9 C6 -176.7(3) . . . . ?
C8 C6 C9 N2 -39.3(5) . . . . ?
C10 C6 C9 N2 139.5(4) . . . . ?
C8 C6 C9 C9 144.2(5) . . . 8_547 ?
C10 C6 C9 C9 -36.9(7) . . . 8_547 ?
C3 C7 C10 C6 -1.2(6) . . . . ?
C8 C6 C10 C7 -0.7(6) . . . . ?
C9 C6 C10 C7 -179.6(4) . . . . ?
C7 C3 C11 C8 0.5(7) . . . . ?
C5 C3 C11 C8 -179.2(4) . . . . ?
C6 C8 C11 C3 -2.4(7) . . . . ?
C13 C4 C12 C4 2.0(7) . . . 8_547 ?
C13 C4 C12 N1 -178.0(7) . . . . ?
N2 N1 C12 C4 156.9(4) 8_547 . . . ?
N2 N1 C12 C4 -23.1(4) . . . . ?
N2 N1 C12 C4 -23.1(4) 8_547 . . 8_547 ?
N2 N1 C12 C4 156.9(4) . . . 8_547 ?
C13 C2 C13 C4 2.1(7) 8_547 . . . ?
C12 C4 C13 C2 -4.1(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1B O1 0.96 2.52 3.127(15) 121.2 11
C1 H1A O2 0.96 2.52 3.458(17) 167.1 11_554
C1 H1A O2 0.96 2.52 3.458(17) 167.1 11_554
C1 H1A O2 0.96 2.52 3.458(17) 167.1 11_554
C1 H1B O1 0.96 2.52 3.127(15) 121.2 11
C1 H1A O2 0.96 2.52 3.458(17) 167.1 11_554
C1 H1B O1 0.96 2.52 3.127(15) 121.2 11
C1 H1A O2 0.96 2.52 3.458(17) 167.1 11_554
C1 H1B O1 0.96 2.52 3.127(15) 121.2 11
C1 H1A O2 0.96 2.52 3.458(17) 167.1 11_554
C1 H1B O1 0.96 2.52 3.127(15) 121.2 11
C1 H1A O2 0.96 2.52 3.458(17) 167.1 11_554
C1 H1B O1 0.96 2.52 3.127(15) 121.2 11
C1 H1A O2 0.96 2.52 3.458(17) 167.1 11_554

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.059
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.250 -0.029 315.1 -2.5
2 0.000 0.750 -0.005 314.4 -1.9
3 0.110 0.000 0.000 21.5 -2.6
4 0.390 0.500 0.000 23.8 -2.7
5 0.500 0.249 -0.009 313.1 -1.8
6 0.500 0.751 -0.032 313.8 -2.4
7 0.610 0.500 0.000 21.5 -2.6
8 0.890 0.000 0.000 21.2 -2.5
9 0.110 0.500 0.500 21.6 -2.6
10 0.390 1.000 0.500 21.2 -2.6
11 0.610 0.000 0.500 21.6 -2.6
12 0.890 0.500 0.500 21.2 -2.6
_platon_squeeze_details          
;
;


