# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1891748'
loop_
_audit_author_name
_audit_author_address
'Jia-Yun Si-Ma'
;Soochow University
China
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        2
_chemical_name_common            {[Zn2(3-bpep)(3-bpbpycb)0.5]?H2O}n
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H40 N8 O10 Zn2'
_chemical_formula_sum            'C64 H40 N8 O10 Zn2'
_chemical_formula_weight         1211.82

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.1600(19)
_cell_length_b                   16.108(3)
_cell_length_c                   16.784(3)
_cell_angle_alpha                63.358(5)
_cell_angle_beta                 71.354(5)
_cell_angle_gamma                79.229(5)
_cell_volume                     2780.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9666
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.11

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.932
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5145
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
'SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'Bruker D8-Quest'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74188
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_av_R_equivalents  0.1424
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.323
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             9632
_reflns_number_gt                6558
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1220P)²+5.6541P] 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         9632
_refine_ls_number_parameters     757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2235
_refine_ls_wR_factor_gt          0.2000
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.26262(6) -0.03409(4) 0.80994(5) 0.0319(2) Uani 1 1 d . . . . .
O1 O 0.1643(4) 0.5376(3) 0.6950(4) 0.0530(13) Uani 1 1 d . . . . .
N1 N -0.3880(7) 0.4170(8) 0.6165(10) 0.126(4) Uani 1 1 d . . . . .
C1 C -0.3889(11) 0.3922(9) 0.7044(11) 0.109(4) Uani 1 1 d . . . . .
H1A H -0.452533 0.360506 0.751950 0.130 Uiso 1 1 calc R U . . .
Zn02 Zn 0.06259(6) 0.64336(4) 0.64631(5) 0.0332(2) Uani 1 1 d . . . . .
O2 O 0.0183(5) 0.4554(3) 0.7226(4) 0.0631(14) Uani 1 1 d . . . . .
N2 N 0.0765(4) 0.6883(3) 0.5086(4) 0.0366(12) Uani 1 1 d . . . . .
C2 C -0.3112(8) 0.4088(7) 0.7256(9) 0.091(3) Uani 1 1 d . . . . .
H2A H -0.317043 0.390606 0.788402 0.110 Uiso 1 1 calc R U . . .
O3 O 0.1551(4) 0.3000(3) 0.7552(3) 0.0422(10) Uani 1 1 d . . . . .
N3 N 0.1687(4) 0.7500(3) 0.5978(3) 0.0284(10) Uani 1 1 d . . . . .
C3 C -0.2185(7) 0.4521(7) 0.6614(8) 0.083(3) Uani 1 1 d . . . . .
H3A H -0.160119 0.462193 0.681204 0.099 Uiso 1 1 calc R U . . .
O4 O 0.1130(4) 0.1227(3) 0.8075(4) 0.0521(12) Uani 1 1 d . . . . .
N4 N 0.2509(7) 0.6181(5) 1.0462(5) 0.081(2) Uani 1 1 d . . . . .
C4 C -0.2027(6) 0.4827(6) 0.5691(7) 0.062(2) Uani 1 1 d . . . . .
O5 O 0.2995(4) 0.0817(3) 0.7984(3) 0.0407(10) Uani 1 1 d . . . . .
N5 N 0.4421(6) -0.1247(6) 1.1517(5) 0.079(2) Uani 1 1 d . . . . .
C5 C -0.2910(7) 0.4644(8) 0.5455(9) 0.099(4) Uani 1 1 d . . . . .
H5A H -0.287105 0.482994 0.483013 0.119 Uiso 1 1 calc R U . . .
O6 O 0.3902(4) -0.1254(3) 0.8253(3) 0.0440(11) Uani 1 1 d . . . . .
N6 N 0.1266(4) -0.1135(3) 0.9041(3) 0.0313(11) Uani 1 1 d . . . . .
C6 C -0.0912(6) 0.5194(5) 0.4962(5) 0.0493(17) Uani 1 1 d . . . . .
H6A H -0.107607 0.564571 0.436995 0.059 Uiso 1 1 calc R U . . .
N7 N 0.1725(4) -0.0157(3) 0.7185(3) 0.0309(11) Uani 1 1 d . . . . .
O7 O 0.4941(4) -0.0501(3) 0.6806(3) 0.0631(15) Uani 1 1 d . . . . .
C7 C -0.0061(6) 0.5582(4) 0.5200(5) 0.0423(15) Uani 1 1 d . . . . .
H7A H -0.032307 0.544475 0.586716 0.051 Uiso 1 1 calc R U . . .
O8 O 0.6721(3) -0.1853(2) 0.7122(3) 0.0329(9) Uani 1 1 d . . . . .
C8 C 0.0285(5) 0.6552(4) 0.4662(4) 0.0392(14) Uani 1 1 d . . . . .
N8 N 0.5339(6) 0.3114(5) 0.4975(6) 0.076(2) Uani 1 1 d . . . . .
O9 O 0.8923(4) -0.2119(3) 0.6137(3) 0.0455(11) Uani 1 1 d . . . . .
C9 C 0.0272(6) 0.7100(5) 0.3736(4) 0.0465(16) Uani 1 1 d . . . . .
H9A H -0.012009 0.690166 0.345630 0.056 Uiso 1 1 calc R U . . .
O10 O 0.9128(3) -0.3486(3) 0.7281(3) 0.0374(10) Uani 1 1 d . . . . .
C10 C 0.0818(6) 0.7911(5) 0.3242(5) 0.0461(16) Uani 1 1 d . . . . .
H10A H 0.079683 0.826867 0.262459 0.055 Uiso 1 1 calc R U . . .
C11 C 0.1410(5) 0.8224(4) 0.3634(4) 0.0361(14) Uani 1 1 d . . . . .
C12 C 0.1313(5) 0.7701(4) 0.4585(4) 0.0320(13) Uani 1 1 d . . . . .
C13 C 0.1863(5) 0.7996(4) 0.5054(4) 0.0301(13) Uani 1 1 d . . . . .
C14 C 0.2556(5) 0.8762(4) 0.4548(4) 0.0346(14) Uani 1 1 d . . . . .
C15 C 0.2653(6) 0.9267(4) 0.3583(5) 0.0433(16) Uani 1 1 d . . . . .
H15A H 0.312565 0.977988 0.323713 0.052 Uiso 1 1 calc R U . . .
C16 C 0.2085(6) 0.9026(4) 0.3155(5) 0.0467(16) Uani 1 1 d . . . . .
H16A H 0.213459 0.939555 0.252526 0.056 Uiso 1 1 calc R U . . .
C17 C 0.3139(6) 0.8979(4) 0.5023(5) 0.0421(16) Uani 1 1 d . . . . .
H17A H 0.363408 0.947782 0.470661 0.051 Uiso 1 1 calc R U . . .
C18 C 0.2980(6) 0.8454(4) 0.5955(5) 0.0393(15) Uani 1 1 d . . . . .
H18A H 0.338208 0.858712 0.627459 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2227(5) 0.7722(4) 0.6436(4) 0.0349(14) Uani 1 1 d . . . . .
C20 C 0.1946(7) 0.7145(5) 0.7444(5) 0.0493(18) Uani 1 1 d . . . . .
H20A H 0.135302 0.672782 0.768987 0.059 Uiso 1 1 calc R U . . .
C21 C 0.2427(7) 0.7152(5) 0.8022(5) 0.0532(18) Uani 1 1 d . . . . .
H21A H 0.300291 0.758292 0.777945 0.064 Uiso 1 1 calc R U . . .
C22 C 0.2169(7) 0.6548(4) 0.9039(5) 0.0522(18) Uani 1 1 d . . . . .
C23 C 0.1368(12) 0.5868(8) 0.9478(7) 0.121(5) Uani 1 1 d . . . . .
H23A H 0.096367 0.576069 0.914229 0.145 Uiso 1 1 calc R U . . .
C24 C 0.1174(12) 0.5347(8) 1.0426(7) 0.124(5) Uani 1 1 d . . . . .
H24A H 0.063307 0.487966 1.075020 0.148 Uiso 1 1 calc R U . . .
C25 C 0.1770(10) 0.5527(6) 1.0860(6) 0.080(3) Uani 1 1 d . . . . .
H25A H 0.165486 0.515945 1.149785 0.096 Uiso 1 1 calc R U . . .
C26 C 0.2684(7) 0.6668(5) 0.9570(5) 0.061(2) Uani 1 1 d . . . . .
H26A H 0.321487 0.714107 0.927981 0.073 Uiso 1 1 calc R U . . .
C27 C 0.1191(6) 0.4626(4) 0.7191(5) 0.0431(15) Uani 1 1 d . . . . .
C28 C 0.1974(6) 0.3798(4) 0.7398(5) 0.0509(18) Uani 1 1 d . . . . .
C29 C 0.3041(8) 0.3640(5) 0.7459(8) 0.085(3) Uani 1 1 d . . . . .
H29A H 0.353347 0.408015 0.736531 0.102 Uiso 1 1 calc R U . . .
C30 C 0.3312(8) 0.2692(5) 0.7691(8) 0.083(3) Uani 1 1 d . . . . .
H30A H 0.401336 0.236973 0.780665 0.100 Uiso 1 1 calc R U . . .
C31 C 0.2405(6) 0.2331(4) 0.7719(5) 0.0440(16) Uani 1 1 d . . . . .
C32 C 0.2120(6) 0.1406(4) 0.7932(4) 0.0365(14) Uani 1 1 d . . . . .
C33 C 0.4551(7) -0.0386(8) 1.1371(6) 0.070(2) Uani 1 1 d . . . . .
H33A H 0.508929 -0.031247 1.162811 0.084 Uiso 1 1 calc R U . . .
C34 C 0.3993(7) 0.0389(6) 1.0896(6) 0.064(2) Uani 1 1 d . . . . .
H34A H 0.412711 0.097419 1.083409 0.076 Uiso 1 1 calc R U . . .
C35 C 0.3180(7) 0.0293(6) 1.0485(5) 0.059(2) Uani 1 1 d . . . . .
H35A H 0.277486 0.081297 1.013124 0.071 Uiso 1 1 calc R U . . .
C36 C 0.3022(6) -0.0585(5) 1.0629(4) 0.0445(16) Uani 1 1 d . . . . .
C37 C 0.3663(6) -0.1317(6) 1.1140(5) 0.0562(19) Uani 1 1 d . . . . .
H37A H 0.354903 -0.191563 1.122514 0.067 Uiso 1 1 calc R U . . .
C38 C 0.2212(6) -0.0732(5) 1.0210(4) 0.0437(16) Uani 1 1 d . . . . .
H38A H 0.195144 -0.020298 0.975219 0.052 Uiso 1 1 calc R U . . .
C39 C 0.1828(6) -0.1526(5) 1.0420(4) 0.0442(16) Uani 1 1 d . . . . .
H39A H 0.204938 -0.205645 1.089816 0.053 Uiso 1 1 calc R U . . .
C40 C 0.1072(5) -0.1642(4) 0.9954(4) 0.0374(14) Uani 1 1 d . . . . .
C41 C 0.0169(6) -0.2252(5) 1.0462(5) 0.0523(18) Uani 1 1 d . . . . .
H41A H 0.006362 -0.261086 1.110046 0.063 Uiso 1 1 calc R U . . .
C42 C -0.0553(6) -0.2322(5) 1.0028(5) 0.0519(18) Uani 1 1 d . . . . .
H42A H -0.116396 -0.272968 1.036809 0.062 Uiso 1 1 calc R U . . .
C43 C -0.0394(5) -0.1788(4) 0.9070(4) 0.0396(15) Uani 1 1 d . . . . .
C44 C 0.0541(5) -0.1213(4) 0.8602(4) 0.0329(13) Uani 1 1 d . . . . .
C45 C 0.0786(5) -0.0685(4) 0.7615(4) 0.0290(12) Uani 1 1 d . . . . .
C46 C 0.0045(5) -0.0715(4) 0.7142(4) 0.0357(14) Uani 1 1 d . . . . .
C47 C -0.0921(6) -0.1297(4) 0.7645(5) 0.0411(15) Uani 1 1 d . . . . .
H47A H -0.142513 -0.131831 0.733191 0.049 Uiso 1 1 calc R U . . .
C48 C -0.1116(6) -0.1815(4) 0.8565(5) 0.0445(16) Uani 1 1 d . . . . .
H48A H -0.174657 -0.220403 0.887905 0.053 Uiso 1 1 calc R U . . .
C49 C 0.0291(6) -0.0151(4) 0.6201(5) 0.0399(15) Uani 1 1 d . . . . .
H49A H -0.017000 -0.016768 0.585399 0.048 Uiso 1 1 calc R U . . .
C50 C 0.1184(5) 0.0425(4) 0.5774(4) 0.0349(14) Uani 1 1 d . . . . .
H50A H 0.131838 0.082419 0.514120 0.042 Uiso 1 1 calc R U . . .
C51 C 0.1912(5) 0.0422(4) 0.6284(4) 0.0338(13) Uani 1 1 d . . . . .
C52 C 0.2866(5) 0.1026(4) 0.5906(4) 0.0342(13) Uani 1 1 d . . . . .
H52A H 0.339686 0.088463 0.625674 0.041 Uiso 1 1 calc R U . . .
C53 C 0.3046(6) 0.1760(4) 0.5105(4) 0.0410(15) Uani 1 1 d . . . . .
H53A H 0.255929 0.186572 0.472806 0.049 Uiso 1 1 calc R U . . .
C54 C 0.3949(5) 0.2426(4) 0.4754(4) 0.0390(15) Uani 1 1 d . . . . .
C55 C 0.4241(7) 0.3056(5) 0.3835(5) 0.0562(19) Uani 1 1 d . . . . .
H55A H 0.384511 0.304971 0.343941 0.067 Uiso 1 1 calc R U . . .
C56 C 0.5057(6) 0.3670(4) 0.3481(5) 0.0495(17) Uani 1 1 d . . . . .
H56A H 0.526185 0.406810 0.284742 0.059 Uiso 1 1 calc R U . . .
C57 C 0.5566(7) 0.3699(5) 0.4052(6) 0.063(2) Uani 1 1 d . . . . .
H57A H 0.611783 0.414787 0.381166 0.075 Uiso 1 1 calc R U . . .
C58 C 0.4512(6) 0.2486(5) 0.5326(5) 0.0467(16) Uani 1 1 d . . . . .
H58A H 0.431938 0.208904 0.596068 0.056 Uiso 1 1 calc R U . . .
C59 C 0.4810(5) -0.1143(4) 0.7558(5) 0.0364(14) Uani 1 1 d . . . . .
C60 C 0.5716(5) -0.1892(4) 0.7795(4) 0.0360(14) Uani 1 1 d . . . . .
C61 C 0.5758(6) -0.2654(5) 0.8563(5) 0.056(2) Uani 1 1 d . . . . .
H61A H 0.517968 -0.283820 0.912932 0.067 Uiso 1 1 calc R U . . .
C62 C 0.6835(6) -0.3136(4) 0.8367(5) 0.0500(18) Uani 1 1 d . . . . .
H62A H 0.710530 -0.370354 0.877514 0.060 Uiso 1 1 calc R U . . .
C63 C 0.7391(5) -0.2630(4) 0.7493(4) 0.0352(14) Uani 1 1 d . . . . .
C64 C 0.8553(5) -0.2732(4) 0.6910(4) 0.0327(13) Uani 1 1 d . . . . .


_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
Zn01 O5 1.910(4) . ?
Zn01 O6 1.924(4) . ?
Zn01 N6 2.044(5) . ?
Zn01 N7 2.048(5) . ?
O1 C27 1.262(8) . ?
O1 Zn02 1.926(4) . ?
N1 C1 1.342(16) . ?
N1 C5 1.420(15) . ?
C1 C2 1.219(15) . ?
C1 H1A 0.9400 . ?
Zn02 O10 1.921(4) 1_465 ?
Zn02 N2 2.048(5) . ?
Zn02 N3 2.044(5) . ?
O2 C27 1.233(8) . ?
N2 C12 1.365(7) . ?
N2 C8 1.362(8) . ?
C2 C3 1.327(12) . ?
C2 H2A 0.9400 . ?
O3 C31 1.348(7) . ?
O3 C28 1.358(7) . ?
N3 C19 1.345(7) . ?
N3 C13 1.352(7) . ?
C3 C4 1.356(13) . ?
C3 H3A 0.9400 . ?
O4 C32 1.213(7) . ?
N4 C26 1.306(10) . ?
N4 C25 1.304(12) . ?
C4 C5 1.376(11) . ?
C4 C6 1.508(11) . ?
O5 C32 1.283(7) . ?
N5 C37 1.319(10) . ?
N5 C33 1.328(12) . ?
C5 H5A 0.9400 . ?
O6 C59 1.294(8) . ?
N6 C40 1.338(7) . ?
N6 C44 1.370(7) . ?
C6 C7 1.534(8) . ?
C6 C7 1.607(9) 2_566 ?
C6 H6A 0.9900 . ?
N7 C51 1.342(7) . ?
N7 C45 1.353(7) . ?
O7 C59 1.204(7) . ?
C7 C8 1.474(9) . ?
C7 H7A 0.9900 . ?
O8 C60 1.362(7) . ?
O8 C63 1.365(7) . ?
C8 C9 1.405(9) . ?
N8 C57 1.371(11) . ?
N8 C58 1.360(9) . ?
O9 C64 1.226(7) . ?
C9 C10 1.355(10) . ?
C9 H9A 0.9400 . ?
O10 C64 1.279(7) . ?
C10 C11 1.393(9) . ?
C10 H10A 0.9400 . ?
C11 C12 1.408(8) . ?
C11 C16 1.426(9) . ?
C12 C13 1.444(8) . ?
C13 C14 1.394(8) . ?
C14 C17 1.402(9) . ?
C14 C15 1.425(9) . ?
C15 C16 1.346(9) . ?
C15 H15A 0.9400 . ?
C16 H16A 0.9400 . ?
C17 C18 1.371(9) . ?
C17 H17A 0.9400 . ?
C18 C19 1.398(9) . ?
C18 H18A 0.9400 . ?
C19 C20 1.478(9) . ?
C20 C21 1.289(9) . ?
C20 H20A 0.9400 . ?
C21 C22 1.497(10) . ?
C21 H21A 0.9400 . ?
C22 C26 1.335(11) . ?
C22 C23 1.381(12) . ?
C23 C24 1.389(13) . ?
C23 H23A 0.9400 . ?
C24 C25 1.322(14) . ?
C24 H24A 0.9400 . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C27 C28 1.459(9) . ?
C28 C29 1.303(10) . ?
C29 C30 1.399(10) . ?
C29 H29A 0.9400 . ?
C30 C31 1.319(10) . ?
C30 H30A 0.9400 . ?
C31 C32 1.450(8) . ?
C33 C34 1.338(12) . ?
C33 H33A 0.9400 . ?
C34 C35 1.438(11) . ?
C34 H34A 0.9400 . ?
C35 C36 1.364(10) . ?
C35 H35A 0.9400 . ?
C36 C37 1.381(10) . ?
C36 C38 1.483(9) . ?
C37 H37A 0.9400 . ?
C38 C39 1.301(9) . ?
C38 H38A 0.9400 . ?
C39 C40 1.465(9) . ?
C39 H39A 0.9400 . ?
C40 C41 1.397(9) . ?
C41 C42 1.355(10) . ?
C41 H41A 0.9400 . ?
C42 C43 1.409(9) . ?
C42 H42A 0.9400 . ?
C43 C44 1.391(8) . ?
C43 C48 1.420(9) . ?
C44 C45 1.438(8) . ?
C45 C46 1.398(8) . ?
C46 C49 1.387(9) . ?
C46 C47 1.427(9) . ?
C47 C48 1.350(9) . ?
C47 H47A 0.9400 . ?
C48 H48A 0.9400 . ?
C49 C50 1.355(8) . ?
C49 H49A 0.9400 . ?
C50 C51 1.413(8) . ?
C50 H50A 0.9400 . ?
C51 C52 1.447(8) . ?
C52 C53 1.317(8) . ?
C52 H52A 0.9400 . ?
C53 C54 1.472(9) . ?
C53 H53A 0.9400 . ?
C54 C58 1.387(9) . ?
C54 C55 1.385(9) . ?
C55 C56 1.335(9) . ?
C55 H55A 0.9400 . ?
C56 C57 1.315(11) . ?
C56 H56A 0.9400 . ?
C57 H57A 0.9400 . ?
C58 H58A 0.9400 . ?
C59 C60 1.477(8) . ?
C60 C61 1.331(9) . ?
C61 C62 1.413(9) . ?
C61 H61A 0.9400 . ?
C62 C63 1.331(9) . ?
C62 H62A 0.9400 . ?
C63 C64 1.468(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
O5 Zn01 O6 112.34(19) . . ?
O5 Zn01 N6 127.13(19) . . ?
O6 Zn01 N6 100.78(18) . . ?
O5 Zn01 N7 111.93(17) . . ?
O6 Zn01 N7 119.68(19) . . ?
N6 Zn01 N7 82.74(19) . . ?
C27 O1 Zn02 110.9(4) . . ?
C1 N1 C5 117.7(9) . . ?
C2 C1 N1 123.2(13) . . ?
C2 C1 H1A 118.4 . . ?
N1 C1 H1A 118.4 . . ?
O10 Zn02 O1 116.94(19) 1_465 . ?
O10 Zn02 N2 118.85(19) 1_465 . ?
O1 Zn02 N2 114.6(2) . . ?
O10 Zn02 N3 116.43(17) 1_465 . ?
O1 Zn02 N3 100.87(18) . . ?
N2 Zn02 N3 82.72(18) . . ?
C12 N2 C8 119.6(5) . . ?
C12 N2 Zn02 110.2(4) . . ?
C8 N2 Zn02 129.7(4) . . ?
C1 C2 C3 120.9(13) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C31 O3 C28 106.9(5) . . ?
C19 N3 C13 119.6(5) . . ?
C19 N3 Zn02 129.3(4) . . ?
C13 N3 Zn02 111.0(4) . . ?
C2 C3 C4 124.2(10) . . ?
C2 C3 H3A 117.9 . . ?
C4 C3 H3A 117.9 . . ?
C26 N4 C25 117.1(9) . . ?
C3 C4 C5 114.6(9) . . ?
C3 C4 C6 124.8(7) . . ?
C5 C4 C6 119.8(9) . . ?
C32 O5 Zn01 112.0(4) . . ?
C37 N5 C33 114.6(8) . . ?
C4 C5 N1 119.3(11) . . ?
C4 C5 H5A 120.3 . . ?
N1 C5 H5A 120.3 . . ?
C59 O6 Zn01 118.8(4) . . ?
C40 N6 C44 118.5(5) . . ?
C40 N6 Zn01 130.5(4) . . ?
C44 N6 Zn01 110.6(4) . . ?
C4 C6 C7 118.0(6) . . ?
C4 C6 C7 115.6(6) . 2_566 ?
C7 C6 C7 90.2(5) . 2_566 ?
C4 C6 H6A 110.5 . . ?
C7 C6 H6A 110.5 . . ?
C7 C6 H6A 110.5 2_566 . ?
C51 N7 C45 119.7(5) . . ?
C51 N7 Zn01 129.4(4) . . ?
C45 N7 Zn01 110.9(4) . . ?
C8 C7 C6 121.6(6) . . ?
C8 C7 C6 115.6(6) . 2_566 ?
C6 C7 C6 89.8(5) . 2_566 ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 2_566 . ?
C60 O8 C63 106.8(4) . . ?
C9 C8 N2 119.2(6) . . ?
C9 C8 C7 125.1(6) . . ?
N2 C8 C7 115.3(5) . . ?
C57 N8 C58 117.8(7) . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C64 O10 Zn02 111.8(4) . 1_645 ?
C9 C10 C11 121.2(6) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C10 C11 C12 116.4(6) . . ?
C10 C11 C16 125.4(6) . . ?
C12 C11 C16 118.2(6) . . ?
N2 C12 C11 122.4(5) . . ?
N2 C12 C13 117.5(5) . . ?
C11 C12 C13 120.0(5) . . ?
N3 C13 C14 122.8(5) . . ?
N3 C13 C12 117.6(5) . . ?
C14 C13 C12 119.6(5) . . ?
C13 C14 C17 117.4(6) . . ?
C13 C14 C15 118.9(6) . . ?
C17 C14 C15 123.7(6) . . ?
C16 C15 C14 121.5(6) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C11 121.6(6) . . ?
C15 C16 H16A 119.2 . . ?
C11 C16 H16A 119.2 . . ?
C18 C17 C14 119.2(6) . . ?
C18 C17 H17A 120.4 . . ?
C14 C17 H17A 120.4 . . ?
C17 C18 C19 120.9(6) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
N3 C19 C18 120.0(6) . . ?
N3 C19 C20 114.6(5) . . ?
C18 C19 C20 125.3(6) . . ?
C21 C20 C19 126.9(7) . . ?
C21 C20 H20A 116.5 . . ?
C19 C20 H20A 116.5 . . ?
C20 C21 C22 127.0(7) . . ?
C20 C21 H21A 116.5 . . ?
C22 C21 H21A 116.5 . . ?
C26 C22 C23 116.9(7) . . ?
C26 C22 C21 120.8(7) . . ?
C23 C22 C21 122.3(8) . . ?
C24 C23 C22 118.4(9) . . ?
C24 C23 H23A 120.8 . . ?
C22 C23 H23A 120.8 . . ?
C25 C24 C23 118.1(9) . . ?
C25 C24 H24A 120.9 . . ?
C23 C24 H24A 120.9 . . ?
N4 C25 C24 124.4(9) . . ?
N4 C25 H25A 117.8 . . ?
C24 C25 H25A 117.8 . . ?
N4 C26 C22 125.1(8) . . ?
N4 C26 H26A 117.4 . . ?
C22 C26 H26A 117.4 . . ?
O2 C27 O1 125.6(6) . . ?
O2 C27 C28 119.2(6) . . ?
O1 C27 C28 115.2(6) . . ?
C29 C28 O3 109.8(6) . . ?
C29 C28 C27 133.7(7) . . ?
O3 C28 C27 116.4(6) . . ?
C28 C29 C30 106.8(7) . . ?
C28 C29 H29A 126.6 . . ?
C30 C29 H29A 126.6 . . ?
C31 C30 C29 107.5(7) . . ?
C31 C30 H30A 126.2 . . ?
C29 C30 H30A 126.2 . . ?
C30 C31 O3 108.9(6) . . ?
C30 C31 C32 135.1(6) . . ?
O3 C31 C32 115.9(6) . . ?
O4 C32 O5 125.1(5) . . ?
O4 C32 C31 121.4(6) . . ?
O5 C32 C31 113.5(6) . . ?
C34 C33 N5 126.7(8) . . ?
C34 C33 H33A 116.7 . . ?
N5 C33 H33A 116.7 . . ?
C33 C34 C35 117.4(8) . . ?
C33 C34 H34A 121.3 . . ?
C35 C34 H34A 121.3 . . ?
C36 C35 C34 117.2(8) . . ?
C36 C35 H35A 121.4 . . ?
C34 C35 H35A 121.4 . . ?
C37 C36 C35 118.4(7) . . ?
C37 C36 C38 121.7(6) . . ?
C35 C36 C38 119.9(7) . . ?
N5 C37 C36 125.6(8) . . ?
N5 C37 H37A 117.2 . . ?
C36 C37 H37A 117.2 . . ?
C39 C38 C36 125.8(6) . . ?
C39 C38 H38A 117.1 . . ?
C36 C38 H38A 117.1 . . ?
C38 C39 C40 123.8(6) . . ?
C38 C39 H39A 118.1 . . ?
C40 C39 H39A 118.1 . . ?
N6 C40 C41 121.9(6) . . ?
N6 C40 C39 117.9(5) . . ?
C41 C40 C39 120.2(6) . . ?
C42 C41 C40 119.6(6) . . ?
C42 C41 H41A 120.2 . . ?
C40 C41 H41A 120.2 . . ?
C41 C42 C43 120.4(6) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.8 . . ?
C44 C43 C48 119.0(6) . . ?
C44 C43 C42 117.1(6) . . ?
C48 C43 C42 123.9(6) . . ?
N6 C44 C43 122.6(5) . . ?
N6 C44 C45 117.5(5) . . ?
C43 C44 C45 119.9(5) . . ?
N7 C45 C46 122.5(5) . . ?
N7 C45 C44 117.9(5) . . ?
C46 C45 C44 119.6(5) . . ?
C45 C46 C49 116.8(5) . . ?
C45 C46 C47 119.2(6) . . ?
C49 C46 C47 123.9(6) . . ?
C48 C47 C46 120.6(6) . . ?
C48 C47 H47A 119.7 . . ?
C46 C47 H47A 119.7 . . ?
C47 C48 C43 121.7(6) . . ?
C47 C48 H48A 119.1 . . ?
C43 C48 H48A 119.1 . . ?
C50 C49 C46 121.1(6) . . ?
C50 C49 H49A 119.4 . . ?
C46 C49 H49A 119.4 . . ?
C49 C50 C51 119.6(6) . . ?
C49 C50 H50A 120.2 . . ?
C51 C50 H50A 120.2 . . ?
N7 C51 C50 120.0(5) . . ?
N7 C51 C52 115.8(5) . . ?
C50 C51 C52 124.3(5) . . ?
C53 C52 C51 124.8(6) . . ?
C53 C52 H52A 117.6 . . ?
C51 C52 H52A 117.6 . . ?
C52 C53 C54 125.1(6) . . ?
C52 C53 H53A 117.5 . . ?
C54 C53 H53A 117.5 . . ?
C58 C54 C55 116.7(6) . . ?
C58 C54 C53 122.3(6) . . ?
C55 C54 C53 120.9(6) . . ?
C56 C55 C54 123.3(7) . . ?
C56 C55 H55A 118.4 . . ?
C54 C55 H55A 118.4 . . ?
C57 C56 C55 117.6(7) . . ?
C57 C56 H56A 121.2 . . ?
C55 C56 H56A 121.2 . . ?
C56 C57 N8 124.0(7) . . ?
C56 C57 H57A 118.0 . . ?
N8 C57 H57A 118.0 . . ?
N8 C58 C54 120.5(7) . . ?
N8 C58 H58A 119.8 . . ?
C54 C58 H58A 119.8 . . ?
O7 C59 O6 125.5(6) . . ?
O7 C59 C60 122.4(6) . . ?
O6 C59 C60 112.1(5) . . ?
C61 C60 O8 109.6(5) . . ?
C61 C60 C59 132.5(6) . . ?
O8 C60 C59 117.9(5) . . ?
C60 C61 C62 107.1(6) . . ?
C60 C61 H61A 126.4 . . ?
C62 C61 H61A 126.4 . . ?
C63 C62 C61 106.8(6) . . ?
C63 C62 H62A 126.6 . . ?
C61 C62 H62A 126.6 . . ?
C62 C63 O8 109.7(5) . . ?
C62 C63 C64 132.9(6) . . ?
O8 C63 C64 117.3(5) . . ?
O9 C64 O10 124.3(6) . . ?
O9 C64 C63 121.0(5) . . ?
O10 C64 C63 114.7(5) . . ?

_refine_diff_density_max         1.082
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.132



