# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1991806'
loop_
_audit_author_name
_audit_author_address
'Wang Jun'
;Yancheng teacher university
China
;
_audit_update_record             
;
2020-03-21 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H25 N5 O6 Zn, H2 O'
_chemical_formula_sum            'C34 H27 N5 O7 Zn'
_chemical_formula_weight         683.00


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                   15.679(9)
_cell_length_b                   11.030(6)
_cell_length_c                   18.158(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.581(17)
_cell_angle_gamma                90
_cell_volume                     3065(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      25.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.861
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53702
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.022
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6032
_reflns_number_gt                4368
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+3.3930P] 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         6032
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.92908(2) 0.72280(3) 0.37693(2) 0.03137(12) Uani 1 1 d . . . . .
O1 O 0.99254(14) 0.69214(19) 0.29852(13) 0.0410(6) Uani 1 1 d . . . . .
O2 O 1.04607(18) 0.5116(2) 0.33686(19) 0.0729(9) Uani 1 1 d . . . . .
O3 O 1.18461(15) 0.98698(19) 0.24275(15) 0.0469(6) Uani 1 1 d . . . . .
H3 H 1.2040 1.0563 0.2460 0.070 Uiso 1 1 calc R U . . .
O4 O 1.30076(15) 0.9473(2) 0.19400(16) 0.0552(7) Uani 1 1 d . . . . .
O5 O 1.17440(13) 0.3363(2) 0.14680(14) 0.0423(6) Uani 1 1 d . . . . .
O6 O 1.21594(17) 0.2168(2) 0.24582(16) 0.0560(7) Uani 1 1 d . . . . .
O7 O 0.0992(2) 0.2691(3) 0.36684(16) 0.0758(9) Uani 1 1 d . . . . .
H7A H 0.0818 0.3420 0.3593 0.114 Uiso 1 1 d R U . . .
H7B H 0.1305 0.2520 0.3355 0.114 Uiso 1 1 d R U . . .
N5 N 0.01794(15) 0.8277(2) 0.44576(15) 0.0348(6) Uani 1 1 d . . . . .
N1 N 1.41503(16) 0.5282(2) 0.25202(15) 0.0383(7) Uani 1 1 d . . . . .
N2 N 0.88152(15) 0.5905(2) 0.43023(14) 0.0320(6) Uani 1 1 d . . . . .
N3 N 0.79159(16) 0.4959(2) 0.48734(14) 0.0346(6) Uani 1 1 d . . . . .
N4 N 0.12846(16) 0.9526(2) 0.48094(16) 0.0350(6) Uani 1 1 d . . . . .
C1 C 1.0490(2) 0.6076(3) 0.30333(19) 0.0363(8) Uani 1 1 d . . . . .
C2 C 1.12581(18) 0.6342(3) 0.26901(16) 0.0273(7) Uani 1 1 d . . . . .
C3 C 1.14025(19) 0.7527(2) 0.24928(17) 0.0298(7) Uani 1 1 d . . . . .
H3A H 1.0980 0.8116 0.2501 0.036 Uiso 1 1 calc R U . . .
C4 C 1.21752(19) 0.7836(3) 0.22836(17) 0.0303(7) Uani 1 1 d . . . . .
C8 C 1.2392(2) 0.9142(3) 0.21801(18) 0.0342(7) Uani 1 1 d . . . . .
C5 C 1.27802(18) 0.6946(3) 0.22328(17) 0.0283(7) Uani 1 1 d . . . . .
H5 H 1.3289 0.7153 0.2078 0.034 Uiso 1 1 calc R U . . .
C6 C 1.26388(17) 0.5740(3) 0.24109(16) 0.0249(6) Uani 1 1 d . . . . .
C7 C 1.18796(18) 0.5454(3) 0.26538(16) 0.0269(7) Uani 1 1 d . . . . .
H7 H 1.1787 0.4662 0.2793 0.032 Uiso 1 1 calc R U . . .
C9 C 1.33354(18) 0.4829(3) 0.23839(16) 0.0260(6) Uani 1 1 d . . . . .
C13 C 1.4810(2) 0.4522(4) 0.2509(2) 0.0499(10) Uani 1 1 d . . . . .
H13 H 1.5372 0.4841 0.2595 0.060 Uiso 1 1 calc R U . . .
C12 C 1.4710(2) 0.3293(4) 0.2377(2) 0.0515(10) Uani 1 1 d . . . . .
H12 H 1.5189 0.2794 0.2384 0.062 Uiso 1 1 calc R U . . .
C11 C 1.3880(2) 0.2837(3) 0.2236(2) 0.0433(8) Uani 1 1 d . . . . .
H11 H 1.3789 0.2012 0.2147 0.052 Uiso 1 1 calc R U . . .
C10 C 1.31736(18) 0.3596(3) 0.22251(17) 0.0288(7) Uani 1 1 d . . . . .
C14 C 1.2292(2) 0.3010(3) 0.20432(19) 0.0324(7) Uani 1 1 d . . . . .
C16 C 0.9038(2) 0.4699(3) 0.4373(2) 0.0414(8) Uani 1 1 d . . . . .
H16 H 0.9500 0.4342 0.4206 0.050 Uiso 1 1 calc R U . . .
C17 C 0.8487(2) 0.4119(3) 0.4719(2) 0.0462(9) Uani 1 1 d . . . . .
H17 H 0.8494 0.3297 0.4833 0.055 Uiso 1 1 calc R U . . .
C18 C 0.7215(2) 0.4704(4) 0.5266(2) 0.0591(11) Uani 1 1 d . . . . .
H18A H 0.7465 0.4632 0.5803 0.071 Uiso 1 1 calc R U . . .
H18B H 0.6950 0.3932 0.5093 0.071 Uiso 1 1 calc R U . . .
C19 C 0.6514(2) 0.5667(3) 0.5147(2) 0.0461(9) Uani 1 1 d . . . . .
C24 C 0.5836(2) 0.5633(4) 0.4524(2) 0.0522(10) Uani 1 1 d . . . . .
H24 H 0.5836 0.5045 0.4157 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5158(2) 0.6450(4) 0.4432(2) 0.0515(10) Uani 1 1 d . . . . .
H23 H 0.4707 0.6404 0.4005 0.062 Uiso 1 1 calc R U . . .
C22 C 0.5139(2) 0.7347(3) 0.49684(19) 0.0399(8) Uani 1 1 d . . . . .
C21 C 0.5843(2) 0.7400(4) 0.5583(2) 0.0522(10) Uani 1 1 d . . . . .
H21 H 0.5859 0.8004 0.5943 0.063 Uiso 1 1 calc R U . . .
C20 C 0.6520(2) 0.6577(4) 0.5671(2) 0.0531(10) Uani 1 1 d . . . . .
H20 H 0.6984 0.6634 0.6087 0.064 Uiso 1 1 calc R U . . .
C25 C 0.4376(2) 0.8160(3) 0.49086(18) 0.0373(8) Uani 1 1 d . . . . .
C26 C 0.4118(3) 0.8570(5) 0.5535(2) 0.0855(17) Uani 1 1 d . . . . .
H26 H 0.4447 0.8365 0.6009 0.103 Uiso 1 1 calc R U . . .
C27 C 0.3383(3) 0.9281(5) 0.5487(2) 0.0859(17) Uani 1 1 d . . . . .
H27 H 0.3240 0.9554 0.5930 0.103 Uiso 1 1 calc R U . . .
C28 C 0.2865(2) 0.9591(3) 0.48189(19) 0.0373(8) Uani 1 1 d . . . . .
C31 C 0.2037(2) 1.0309(3) 0.4775(2) 0.0453(9) Uani 1 1 d . . . . .
H31A H 0.2124 1.0884 0.5189 0.054 Uiso 1 1 calc R U . . .
H31B H 0.1910 1.0765 0.4307 0.054 Uiso 1 1 calc R U . . .
C33 C 0.1008(2) 0.9202(3) 0.5444(2) 0.0399(8) Uani 1 1 d . . . . .
H33 H 0.1246 0.9454 0.5934 0.048 Uiso 1 1 calc R U . . .
C34 C 0.0323(2) 0.8444(3) 0.52222(19) 0.0369(8) Uani 1 1 d . . . . .
H34 H 0.0001 0.8091 0.5539 0.044 Uiso 1 1 calc R U . . .
C32 C 0.07729(19) 0.8950(3) 0.42269(19) 0.0358(8) Uani 1 1 d . . . . .
H32 H 0.0827 0.9013 0.3728 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3120(3) 0.9199(5) 0.4199(2) 0.0873(17) Uani 1 1 d . . . . .
H29 H 0.2787 0.9407 0.3727 0.105 Uiso 1 1 calc R U . . .
C30 C 0.3858(3) 0.8501(5) 0.4237(2) 0.0879(18) Uani 1 1 d . . . . .
H30 H 0.4006 0.8255 0.3791 0.106 Uiso 1 1 calc R U . . .
C15 C 0.8137(2) 0.6010(3) 0.46123(18) 0.0369(8) Uani 1 1 d . . . . .
H15 H 0.7846 0.6736 0.4645 0.044 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 O1 1.936(2) . ?
Zn1 N2 1.984(3) . ?
Zn1 O5 2.020(2) 2_755 ?
Zn1 N5 2.021(3) 1_655 ?
O1 C1 1.275(4) . ?
O2 C1 1.228(4) . ?
O3 C8 1.322(4) . ?
O3 H3 0.8200 . ?
O4 C8 1.199(4) . ?
O5 C14 1.261(4) . ?
O5 Zn1 2.020(2) 2_745 ?
O6 C14 1.242(4) . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8499 . ?
N5 C32 1.327(4) . ?
N5 C34 1.370(4) . ?
N5 Zn1 2.021(3) 1_455 ?
N1 C13 1.335(4) . ?
N1 C9 1.344(4) . ?
N2 C15 1.312(4) . ?
N2 C16 1.374(4) . ?
N3 C15 1.327(4) . ?
N3 C17 1.360(4) . ?
N3 C18 1.462(4) . ?
N4 C32 1.340(4) . ?
N4 C33 1.364(4) . ?
N4 C31 1.474(4) . ?
C1 C2 1.501(4) . ?
C2 C3 1.387(4) . ?
C2 C7 1.393(4) . ?
C3 C4 1.389(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(4) . ?
C4 C8 1.502(4) . ?
C5 C6 1.398(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(4) . ?
C6 C9 1.493(4) . ?
C7 H7 0.9300 . ?
C9 C10 1.402(4) . ?
C13 C12 1.380(5) . ?
C13 H13 0.9300 . ?
C12 C11 1.366(5) . ?
C12 H12 0.9300 . ?
C11 C10 1.385(4) . ?
C11 H11 0.9300 . ?
C10 C14 1.495(4) . ?
C16 C17 1.337(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.510(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.373(5) . ?
C19 C20 1.382(5) . ?
C24 C23 1.376(5) . ?
C24 H24 0.9300 . ?
C23 C22 1.393(5) . ?
C23 H23 0.9300 . ?
C22 C21 1.389(5) . ?
C22 C25 1.480(5) . ?
C21 C20 1.379(5) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C25 C26 1.365(5) . ?
C25 C30 1.363(5) . ?
C26 C27 1.381(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.349(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.345(5) . ?
C28 C31 1.508(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 C34 1.352(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C32 H32 0.9300 . ?
C29 C30 1.379(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C15 H15 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
O1 Zn1 N2 122.55(10) . . ?
O1 Zn1 O5 117.96(10) . 2_755 ?
N2 Zn1 O5 100.96(10) . 2_755 ?
O1 Zn1 N5 99.17(11) . 1_655 ?
N2 Zn1 N5 113.66(11) . 1_655 ?
O5 Zn1 N5 100.99(10) 2_755 1_655 ?
C1 O1 Zn1 122.5(2) . . ?
C8 O3 H3 109.5 . . ?
C14 O5 Zn1 110.9(2) . 2_745 ?
H7A O7 H7B 108.3 . . ?
C32 N5 C34 105.8(3) . . ?
C32 N5 Zn1 124.1(2) . 1_455 ?
C34 N5 Zn1 130.0(2) . 1_455 ?
C13 N1 C9 118.2(3) . . ?
C15 N2 C16 105.1(3) . . ?
C15 N2 Zn1 124.7(2) . . ?
C16 N2 Zn1 130.0(2) . . ?
C15 N3 C17 106.7(3) . . ?
C15 N3 C18 128.7(3) . . ?
C17 N3 C18 124.6(3) . . ?
C32 N4 C33 107.3(3) . . ?
C32 N4 C31 126.2(3) . . ?
C33 N4 C31 126.4(3) . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 119.6(3) . . ?
O1 C1 C2 115.9(3) . . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 C1 118.8(3) . . ?
C7 C2 C1 121.0(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 C8 119.7(3) . . ?
C3 C4 C8 120.4(3) . . ?
O4 C8 O3 124.8(3) . . ?
O4 C8 C4 124.1(3) . . ?
O3 C8 C4 111.0(3) . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 C9 122.7(3) . . ?
C5 C6 C9 118.6(2) . . ?
C2 C7 C6 120.7(3) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N1 C9 C10 121.4(3) . . ?
N1 C9 C6 114.6(3) . . ?
C10 C9 C6 124.0(2) . . ?
N1 C13 C12 124.1(3) . . ?
N1 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
C11 C12 C13 117.6(3) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 C14 116.1(3) . . ?
C9 C10 C14 125.6(2) . . ?
O6 C14 O5 124.0(3) . . ?
O6 C14 C10 117.3(3) . . ?
O5 C14 C10 118.7(3) . . ?
C17 C16 N2 109.2(3) . . ?
C17 C16 H16 125.4 . . ?
N2 C16 H16 125.4 . . ?
C16 C17 N3 107.1(3) . . ?
C16 C17 H17 126.5 . . ?
N3 C17 H17 126.5 . . ?
N3 C18 C19 113.3(3) . . ?
N3 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N3 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C24 C19 C20 118.4(3) . . ?
C24 C19 C18 120.5(4) . . ?
C20 C19 C18 121.0(4) . . ?
C19 C24 C23 121.4(4) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C21 C22 C23 117.2(3) . . ?
C21 C22 C25 121.5(3) . . ?
C23 C22 C25 121.3(3) . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C26 C25 C30 115.3(3) . . ?
C26 C25 C22 121.4(3) . . ?
C30 C25 C22 123.2(3) . . ?
C25 C26 C27 122.0(4) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C28 C27 C26 122.1(4) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C29 C28 C27 116.2(3) . . ?
C29 C28 C31 122.2(3) . . ?
C27 C28 C31 121.6(3) . . ?
N4 C31 C28 112.2(3) . . ?
N4 C31 H31A 109.2 . . ?
C28 C31 H31A 109.2 . . ?
N4 C31 H31B 109.2 . . ?
C28 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C34 C33 N4 106.8(3) . . ?
C34 C33 H33 126.6 . . ?
N4 C33 H33 126.6 . . ?
C33 C34 N5 109.2(3) . . ?
C33 C34 H34 125.4 . . ?
N5 C34 H34 125.4 . . ?
N5 C32 N4 110.9(3) . . ?
N5 C32 H32 124.6 . . ?
N4 C32 H32 124.6 . . ?
C28 C29 C30 122.4(4) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C25 C30 C29 121.9(4) . . ?
C25 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
N2 C15 N3 112.0(3) . . ?
N2 C15 H15 124.0 . . ?
N3 C15 H15 124.0 . . ?

_refine_diff_density_max         0.494
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.064

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1991807'
loop_
_audit_author_name
_audit_author_address
'Wang Jun'
;Yancheng teacher university
China
;
_audit_update_record             
;
2020-03-21 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H27 Co N5 O7'
_chemical_formula_sum            'C34 H27 Co N5 O7'
_chemical_formula_weight         676.54

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'
Co Co 0.3494 0.9721 '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                   16.564(7)
_cell_length_b                   17.185(7)
_cell_length_c                   10.620(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.819(16)
_cell_angle_gamma                90
_cell_volume                     3019(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9837
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.628
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55304
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.733
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5909
_reflns_number_gt                5331
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+4.2282P] 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         5909
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.59403(18) 0.72728(19) 0.0635(3) 0.0443(7) Uani 1 1 d . . . . .
H1 H 0.5706 0.6980 -0.0022 0.053 Uiso 1 1 calc R U . . .
C2 C 0.67814(19) 0.77129(19) 0.2030(3) 0.0493(7) Uani 1 1 d . . . . .
H2 H 0.7253 0.7784 0.2529 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6107(2) 0.81354(19) 0.2108(3) 0.0537(8) Uani 1 1 d . . . . .
H3 H 0.6022 0.8541 0.2665 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4757(2) 0.8148(3) 0.0890(4) 0.0676(11) Uani 1 1 d . . . . .
H4A H 0.4546 0.7893 0.0129 0.081 Uiso 1 1 calc R U . . .
H4B H 0.4793 0.8701 0.0711 0.081 Uiso 1 1 calc R U . . .
C5 C 0.4173(2) 0.8029(2) 0.1913(3) 0.0539(8) Uani 1 1 d . . . . .
C6 C 0.3790(2) 0.7324(2) 0.2068(3) 0.0554(8) Uani 1 1 d . . . . .
H6 H 0.3926 0.6903 0.1571 0.066 Uiso 1 1 calc R U . . .
C7 C 0.3212(2) 0.72341(18) 0.2944(3) 0.0503(7) Uani 1 1 d . . . . .
H7 H 0.2960 0.6754 0.3019 0.060 Uiso 1 1 calc R U . . .
C8 C 0.29974(17) 0.78411(16) 0.3716(3) 0.0427(6) Uani 1 1 d . . . . .
C9 C 0.3404(2) 0.8536(2) 0.3581(4) 0.0679(11) Uani 1 1 d . . . . .
H9 H 0.3290 0.8952 0.4103 0.081 Uiso 1 1 calc R U . . .
C10 C 0.3974(3) 0.8627(2) 0.2692(5) 0.0739(12) Uani 1 1 d . . . . .
H10 H 0.4230 0.9106 0.2618 0.089 Uiso 1 1 calc R U . . .
C11 C 0.23549(16) 0.77582(17) 0.4628(3) 0.0416(6) Uani 1 1 d . . . . .
C12 C 0.21644(18) 0.70399(18) 0.5136(3) 0.0507(8) Uani 1 1 d . . . . .
H12 H 0.2434 0.6597 0.4878 0.061 Uiso 1 1 calc R U . . .
C13 C 0.15810(19) 0.6971(2) 0.6021(4) 0.0561(8) Uani 1 1 d . . . . .
H13 H 0.1469 0.6485 0.6355 0.067 Uiso 1 1 calc R U . . .
C14 C 0.11652(17) 0.7616(2) 0.6409(3) 0.0502(8) Uani 1 1 d . . . . .
C15 C 0.13465(18) 0.8329(2) 0.5903(3) 0.0528(8) Uani 1 1 d . . . . .
H15 H 0.1073 0.8769 0.6159 0.063 Uiso 1 1 calc R U . . .
C16 C 0.19252(18) 0.84020(18) 0.5024(3) 0.0474(7) Uani 1 1 d . . . . .
H16 H 0.2031 0.8890 0.4690 0.057 Uiso 1 1 calc R U . . .
C17 C 0.05257(18) 0.7542(3) 0.7361(3) 0.0618(9) Uani 1 1 d . . . . .
H17A H 0.0593 0.7051 0.7806 0.074 Uiso 1 1 calc R U . . .
H17B H 0.0589 0.7958 0.7975 0.074 Uiso 1 1 calc R U . . .
C18 C -0.08625(17) 0.81144(19) 0.6922(3) 0.0425(6) Uani 1 1 d . . . . .
H18 H -0.0807 0.8523 0.7493 0.051 Uiso 1 1 calc R U . . .
C19 C -0.0591(2) 0.7086(2) 0.5848(4) 0.0606(9) Uani 1 1 d . . . . .
H19 H -0.0334 0.6654 0.5525 0.073 Uiso 1 1 calc R U . . .
C20 C -0.13373(19) 0.73462(19) 0.5510(4) 0.0545(8) Uani 1 1 d . . . . .
H20 H -0.1686 0.7119 0.4904 0.065 Uiso 1 1 calc R U . . .
C21 C 0.69134(15) 0.56137(16) 0.3178(2) 0.0334(5) Uani 1 1 d . . . . .
C22 C 0.70436(15) 0.53661(15) 0.4538(2) 0.0310(5) Uani 1 1 d . . . . .
C23 C 0.64022(15) 0.50955(15) 0.5198(2) 0.0325(5) Uani 1 1 d . . . . .
H23 H 0.5893 0.5050 0.4797 0.039 Uiso 1 1 calc R U . . .
C24 C 0.65169(15) 0.48914(14) 0.6459(2) 0.0300(5) Uani 1 1 d . . . . .
C25 C 0.72734(15) 0.49462(14) 0.7052(2) 0.0305(5) Uani 1 1 d . . . . .
H25 H 0.7346 0.4812 0.7898 0.037 Uiso 1 1 calc R U . . .
C26 C 0.79258(15) 0.51995(15) 0.6396(2) 0.0300(5) Uani 1 1 d . . . . .
C27 C 0.78036(15) 0.54065(15) 0.5136(2) 0.0315(5) Uani 1 1 d . . . . .
H27 H 0.8239 0.5575 0.4688 0.038 Uiso 1 1 calc R U . . .
C28 C 0.58085(16) 0.46459(15) 0.7182(2) 0.0330(5) Uani 1 1 d . . . . .
C29 C 0.87575(15) 0.52452(16) 0.6984(2) 0.0327(5) Uani 1 1 d . . . . .
C30 C 0.89242(15) 0.54896(15) 0.8224(2) 0.0322(5) Uani 1 1 d . . . . .
C31 C 0.97253(17) 0.55027(19) 0.8664(3) 0.0436(7) Uani 1 1 d . . . . .
H31 H 0.9856 0.5655 0.9489 0.052 Uiso 1 1 calc R U . . .
C32 C 1.03305(17) 0.5291(2) 0.7885(3) 0.0519(8) Uani 1 1 d . . . . .
H32 H 1.0871 0.5300 0.8167 0.062 Uiso 1 1 calc R U . . .
C33 C 1.01069(18) 0.5067(2) 0.6687(3) 0.0542(8) Uani 1 1 d . . . . .
H33 H 1.0511 0.4925 0.6154 0.065 Uiso 1 1 calc R U . . .
C34 C 0.83056(15) 0.57391(15) 0.9112(2) 0.0318(5) Uani 1 1 d . . . . .
Co1 Co 0.74856(2) 0.62677(2) 0.08149(3) 0.03153(13) Uani 1 1 d . . . . .
N1 N 0.66757(13) 0.71631(14) 0.1110(2) 0.0382(5) Uani 1 1 d . . . . .
N2 N 0.55678(15) 0.78518(15) 0.1204(2) 0.0455(6) Uani 1 1 d . . . . .
N3 N -0.02882(14) 0.75774(16) 0.6751(2) 0.0459(6) Uani 1 1 d . . . . .
N4 N -0.15037(13) 0.79963(14) 0.6196(2) 0.0370(5) Uani 1 1 d . . . . .
N5 N 0.93444(14) 0.50395(17) 0.6236(2) 0.0468(6) Uani 1 1 d . . . . .
O1 O 0.75205(11) 0.58298(13) 0.26250(16) 0.0416(5) Uani 1 1 d . . . . .
O2 O 0.62114(11) 0.55896(13) 0.26775(17) 0.0445(5) Uani 1 1 d . . . . .
O3 O 0.51890(11) 0.44437(15) 0.64579(17) 0.0488(5) Uani 1 1 d . . . . .
H3A H 0.4783 0.4434 0.6870 0.073 Uiso 1 1 calc R U . . .
O4 O 0.58146(14) 0.46406(15) 0.83145(17) 0.0545(6) Uani 1 1 d . . . . .
O5 O 0.64445(14) 0.55993(14) 0.02117(19) 0.0568(6) Uani 1 1 d . . . . .
H5B H 0.6269 0.5318 0.0798 0.085 Uiso 1 1 d R U . . .
H5A H 0.6529 0.5321 -0.0430 0.085 Uiso 1 1 d R U . . .
O6 O 0.78357(12) 0.62860(12) 0.88469(17) 0.0412(5) Uani 1 1 d . . . . .
O7 O 0.83051(12) 0.53986(11) 1.01629(17) 0.0417(5) 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
C1 N1 1.309(4) . ?
C1 N2 1.331(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.338(5) . ?
C2 N1 1.364(4) . ?
C2 H2 0.9300 . ?
C3 N2 1.368(4) . ?
C3 H3 0.9300 . ?
C4 N2 1.459(4) . ?
C4 C5 1.505(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C10 1.369(5) . ?
C5 C6 1.381(5) . ?
C6 C7 1.376(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(5) . ?
C8 C11 1.481(4) . ?
C9 C10 1.376(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C16 1.392(4) . ?
C11 C12 1.390(4) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(5) . ?
C14 C17 1.506(5) . ?
C15 C16 1.376(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N3 1.468(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N4 1.297(4) . ?
C18 N3 1.344(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.346(5) . ?
C19 N3 1.356(5) . ?
C19 H19 0.9300 . ?
C20 N4 1.369(4) . ?
C20 H20 0.9300 . ?
C21 O1 1.246(3) . ?
C21 O2 1.255(3) . ?
C21 C22 1.511(3) . ?
C22 C23 1.382(3) . ?
C22 C27 1.384(4) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(4) . ?
C24 C28 1.494(3) . ?
C25 C26 1.384(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(3) . ?
C26 C29 1.487(3) . ?
C27 H27 0.9300 . ?
C28 O4 1.202(3) . ?
C28 O3 1.299(3) . ?
C29 N5 1.333(3) . ?
C29 C30 1.396(4) . ?
C30 C31 1.385(4) . ?
C30 C34 1.490(4) . ?
C31 C32 1.379(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.363(5) . ?
C32 H32 0.9300 . ?
C33 N5 1.329(4) . ?
C33 H33 0.9300 . ?
C34 O6 1.244(3) . ?
C34 O7 1.260(3) . ?
C34 Co1 2.486(3) 1_556 ?
Co1 O1 2.0626(19) . ?
Co1 N1 2.075(2) . ?
Co1 N4 2.121(2) 4_675 ?
Co1 O5 2.143(2) . ?
Co1 O7 2.155(2) 1_554 ?
Co1 O6 2.197(2) 1_554 ?
Co1 C34 2.486(3) 1_554 ?
N4 Co1 2.121(2) 4_476 ?
O3 H3A 0.8200 . ?
O5 H5B 0.8501 . ?
O5 H5A 0.8500 . ?
O6 Co1 2.197(2) 1_556 ?
O7 Co1 2.155(2) 1_556 ?

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
N1 C1 N2 112.1(3) . . ?
N1 C1 H1 123.9 . . ?
N2 C1 H1 123.9 . . ?
C3 C2 N1 110.0(3) . . ?
C3 C2 H2 125.0 . . ?
N1 C2 H2 125.0 . . ?
C2 C3 N2 106.4(3) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
N2 C4 C5 113.9(3) . . ?
N2 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
N2 C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C10 C5 C6 117.5(3) . . ?
C10 C5 C4 121.1(3) . . ?
C6 C5 C4 121.4(3) . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 116.7(3) . . ?
C9 C8 C11 121.4(3) . . ?
C7 C8 C11 121.9(3) . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C5 C10 C9 121.5(3) . . ?
C5 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C16 C11 C12 117.3(3) . . ?
C16 C11 C8 121.1(3) . . ?
C12 C11 C8 121.6(3) . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 C17 120.8(3) . . ?
C13 C14 C17 120.8(3) . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
N3 C17 C14 111.2(3) . . ?
N3 C17 H17A 109.4 . . ?
C14 C17 H17A 109.4 . . ?
N3 C17 H17B 109.4 . . ?
C14 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N4 C18 N3 112.1(3) . . ?
N4 C18 H18 123.9 . . ?
N3 C18 H18 123.9 . . ?
C20 C19 N3 106.5(3) . . ?
C20 C19 H19 126.7 . . ?
N3 C19 H19 126.7 . . ?
C19 C20 N4 109.6(3) . . ?
C19 C20 H20 125.2 . . ?
N4 C20 H20 125.2 . . ?
O1 C21 O2 124.2(2) . . ?
O1 C21 C22 117.0(2) . . ?
O2 C21 C22 118.8(2) . . ?
C23 C22 C27 119.3(2) . . ?
C23 C22 C21 120.2(2) . . ?
C27 C22 C21 120.6(2) . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 C28 120.3(2) . . ?
C23 C24 C28 119.5(2) . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 119.0(2) . . ?
C25 C26 C29 122.4(2) . . ?
C27 C26 C29 118.6(2) . . ?
C22 C27 C26 121.0(2) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
O4 C28 O3 123.9(2) . . ?
O4 C28 C24 123.2(2) . . ?
O3 C28 C24 112.9(2) . . ?
N5 C29 C30 121.7(2) . . ?
N5 C29 C26 115.0(2) . . ?
C30 C29 C26 123.2(2) . . ?
C31 C30 C29 117.7(2) . . ?
C31 C30 C34 117.3(2) . . ?
C29 C30 C34 125.0(2) . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 117.5(3) . . ?
C33 C32 H32 121.2 . . ?
C31 C32 H32 121.2 . . ?
N5 C33 C32 123.8(3) . . ?
N5 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
O6 C34 O7 121.6(2) . . ?
O6 C34 C30 121.1(2) . . ?
O7 C34 C30 117.2(2) . . ?
O6 C34 Co1 62.01(14) . 1_556 ?
O7 C34 Co1 60.11(13) . 1_556 ?
C30 C34 Co1 169.49(18) . 1_556 ?
O1 Co1 N1 96.80(9) . . ?
O1 Co1 N4 93.10(8) . 4_675 ?
N1 Co1 N4 92.24(9) . 4_675 ?
O1 Co1 O5 93.92(8) . . ?
N1 Co1 O5 85.76(10) . . ?
N4 Co1 O5 172.88(9) 4_675 . ?
O1 Co1 O7 93.29(8) . 1_554 ?
N1 Co1 O7 169.85(8) . 1_554 ?
N4 Co1 O7 88.32(9) 4_675 1_554 ?
O5 Co1 O7 92.45(9) . 1_554 ?
O1 Co1 O6 153.56(8) . 1_554 ?
N1 Co1 O6 109.64(8) . 1_554 ?
N4 Co1 O6 85.99(8) 4_675 1_554 ?
O5 Co1 O6 88.25(8) . 1_554 ?
O7 Co1 O6 60.28(7) 1_554 1_554 ?
O1 Co1 C34 123.59(9) . 1_554 ?
N1 Co1 C34 139.57(9) . 1_554 ?
N4 Co1 C34 84.39(9) 4_675 1_554 ?
O5 Co1 C34 92.70(9) . 1_554 ?
O7 Co1 C34 30.45(8) 1_554 1_554 ?
O6 Co1 C34 30.00(8) 1_554 1_554 ?
C1 N1 C2 105.1(2) . . ?
C1 N1 Co1 130.1(2) . . ?
C2 N1 Co1 124.1(2) . . ?
C1 N2 C3 106.4(3) . . ?
C1 N2 C4 126.8(3) . . ?
C3 N2 C4 126.7(3) . . ?
C18 N3 C19 106.4(3) . . ?
C18 N3 C17 127.6(3) . . ?
C19 N3 C17 125.9(3) . . ?
C18 N4 C20 105.3(2) . . ?
C18 N4 Co1 129.5(2) . 4_476 ?
C20 N4 Co1 124.3(2) . 4_476 ?
C29 N5 C33 118.9(2) . . ?
C21 O1 Co1 124.19(17) . . ?
C28 O3 H3A 109.5 . . ?
Co1 O5 H5B 112.6 . . ?
Co1 O5 H5A 112.3 . . ?
H5B O5 H5A 110.1 . . ?
C34 O6 Co1 87.99(15) . 1_556 ?
C34 O7 Co1 89.45(16) . 1_556 ?

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
N1 C2 C3 N2 -0.8(4) . . . . ?
N2 C4 C5 C10 101.9(4) . . . . ?
N2 C4 C5 C6 -81.0(5) . . . . ?
C10 C5 C6 C7 2.1(5) . . . . ?
C4 C5 C6 C7 -175.2(3) . . . . ?
C5 C6 C7 C8 -0.8(5) . . . . ?
C6 C7 C8 C9 -1.3(5) . . . . ?
C6 C7 C8 C11 177.7(3) . . . . ?
C7 C8 C9 C10 2.3(6) . . . . ?
C11 C8 C9 C10 -176.8(4) . . . . ?
C6 C5 C10 C9 -1.2(6) . . . . ?
C4 C5 C10 C9 176.1(4) . . . . ?
C8 C9 C10 C5 -1.0(7) . . . . ?
C9 C8 C11 C16 24.6(5) . . . . ?
C7 C8 C11 C16 -154.4(3) . . . . ?
C9 C8 C11 C12 -154.4(4) . . . . ?
C7 C8 C11 C12 26.6(5) . . . . ?
C16 C11 C12 C13 -1.2(5) . . . . ?
C8 C11 C12 C13 177.9(3) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C12 C13 C14 C17 179.5(3) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C17 C14 C15 C16 -179.5(3) . . . . ?
C14 C15 C16 C11 -0.8(5) . . . . ?
C12 C11 C16 C15 1.2(5) . . . . ?
C8 C11 C16 C15 -177.9(3) . . . . ?
C15 C14 C17 N3 76.9(4) . . . . ?
C13 C14 C17 N3 -102.9(4) . . . . ?
N3 C19 C20 N4 0.0(4) . . . . ?
O1 C21 C22 C23 -177.9(3) . . . . ?
O2 C21 C22 C23 2.0(4) . . . . ?
O1 C21 C22 C27 2.1(4) . . . . ?
O2 C21 C22 C27 -178.0(3) . . . . ?
C27 C22 C23 C24 2.1(4) . . . . ?
C21 C22 C23 C24 -177.9(2) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C22 C23 C24 C28 176.3(2) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C28 C24 C25 C26 -177.7(2) . . . . ?
C24 C25 C26 C27 0.8(4) . . . . ?
C24 C25 C26 C29 -178.1(2) . . . . ?
C23 C22 C27 C26 -1.8(4) . . . . ?
C21 C22 C27 C26 178.3(2) . . . . ?
C25 C26 C27 C22 0.3(4) . . . . ?
C29 C26 C27 C22 179.2(2) . . . . ?
C25 C24 C28 O4 15.7(4) . . . . ?
C23 C24 C28 O4 -161.6(3) . . . . ?
C25 C24 C28 O3 -164.6(2) . . . . ?
C23 C24 C28 O3 18.1(4) . . . . ?
C25 C26 C29 N5 141.6(3) . . . . ?
C27 C26 C29 N5 -37.2(4) . . . . ?
C25 C26 C29 C30 -38.8(4) . . . . ?
C27 C26 C29 C30 142.3(3) . . . . ?
N5 C29 C30 C31 -0.8(4) . . . . ?
C26 C29 C30 C31 179.7(3) . . . . ?
N5 C29 C30 C34 179.1(3) . . . . ?
C26 C29 C30 C34 -0.4(4) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
C34 C30 C31 C32 -179.0(3) . . . . ?
C30 C31 C32 C33 -0.4(5) . . . . ?
C31 C32 C33 N5 -0.3(6) . . . . ?
C31 C30 C34 O6 122.2(3) . . . . ?
C29 C30 C34 O6 -57.7(4) . . . . ?
C31 C30 C34 O7 -54.5(4) . . . . ?
C29 C30 C34 O7 125.6(3) . . . . ?
C31 C30 C34 Co1 18.1(12) . . . 1_556 ?
C29 C30 C34 Co1 -161.8(9) . . . 1_556 ?
N2 C1 N1 C2 -0.7(3) . . . . ?
N2 C1 N1 Co1 170.10(19) . . . . ?
C3 C2 N1 C1 1.0(4) . . . . ?
C3 C2 N1 Co1 -170.6(2) . . . . ?
N1 C1 N2 C3 0.2(4) . . . . ?
N1 C1 N2 C4 177.8(3) . . . . ?
C2 C3 N2 C1 0.4(4) . . . . ?
C2 C3 N2 C4 -177.2(3) . . . . ?
C5 C4 N2 C1 115.3(4) . . . . ?
C5 C4 N2 C3 -67.6(5) . . . . ?
N4 C18 N3 C19 0.1(4) . . . . ?
N4 C18 N3 C17 177.2(3) . . . . ?
C20 C19 N3 C18 -0.1(4) . . . . ?
C20 C19 N3 C17 -177.2(3) . . . . ?
C14 C17 N3 C18 -117.2(4) . . . . ?
C14 C17 N3 C19 59.3(5) . . . . ?
N3 C18 N4 C20 -0.1(3) . . . . ?
N3 C18 N4 Co1 -168.79(19) . . . 4_476 ?
C19 C20 N4 C18 0.1(4) . . . . ?
C19 C20 N4 Co1 169.5(2) . . . 4_476 ?
C30 C29 N5 C33 0.2(5) . . . . ?
C26 C29 N5 C33 179.7(3) . . . . ?
C32 C33 N5 C29 0.4(5) . . . . ?
O2 C21 O1 Co1 4.7(4) . . . . ?
C22 C21 O1 Co1 -175.43(17) . . . . ?
O7 C34 O6 Co1 8.1(3) . . . 1_556 ?
C30 C34 O6 Co1 -168.4(2) . . . 1_556 ?
O6 C34 O7 Co1 -8.3(3) . . . 1_556 ?
C30 C34 O7 Co1 168.4(2) . . . 1_556 ?

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
C2 H2 O6 0.93 2.31 3.066(4) 138.8 4_575
C4 H4B O3 0.97 2.64 3.347(4) 130.4 2_655
C32 H32 O7 0.93 2.49 3.217(4) 134.9 3_767
O3 H3A O2 0.82 1.74 2.537(3) 163.7 3_666
O5 H5B O2 0.85 2.06 2.666(3) 128.0 .
O5 H5A O4 0.85 2.10 2.767(3) 135.6 1_554
C33 H33 N5 0.93 2.56 3.282(4) 134.6 3_766

_refine_diff_density_max         1.213
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.057

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sqd
_database_code_depnum_ccdc_archive 'CCDC 1991808'
loop_
_audit_author_name
_audit_author_address
'Wang Jun'
;Yancheng teacher university
China
;
_audit_update_record             
;
2020-03-21 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C64 H42 N10 O12 Zn2, H2 O '
_chemical_formula_sum            'C64 H44 N10 O13 Zn2'
_chemical_formula_weight         1291.87

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           34
_space_group_name_H-M_alt        'P n n 2'
_space_group_name_Hall           'P 2 -2n'

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

_cell_length_a                   13.8693(10)
_cell_length_b                   50.702(4)
_cell_length_c                   8.3094(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5843.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9804
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      22.75

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             2647
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.897
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            118867
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.823
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11230
_reflns_number_gt                8496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+8.9698P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11230
_refine_ls_number_parameters     804
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.1592
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_restrained_S_all      1.269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.51098(7) 0.75817(2) 1.34261(13) 0.0270(3) Uani 1 1 d . . . . .
Zn2 Zn 1.0000 0.5000 0.18626(18) 0.0253(4) Uani 1 2 d S T P . .
Zn3 Zn 0.0000 1.0000 0.08499(18) 0.0278(4) Uani 1 2 d S T P . .
O1 O 0.5462(5) 0.78864(12) 1.4689(8) 0.0425(19) Uani 1 1 d . . . . .
O2 O 0.6244(6) 0.76063(14) 1.6212(12) 0.070(3) Uani 1 1 d . . . . .
O3 O 0.5710(5) 0.88487(12) 1.5575(9) 0.0415(18) Uani 1 1 d . . . . .
O4 O 0.6264(5) 0.89840(12) 1.7975(7) 0.0365(17) Uani 1 1 d . . . . .
H4 H 0.6132 0.9130 1.7605 0.055 Uiso 1 1 d R U . . .
O5 O 0.9141(5) 0.80052(12) 1.8036(8) 0.0335(16) Uani 1 1 d . . . . .
O6 O 0.9311(5) 0.76587(13) 1.9650(8) 0.0347(17) Uani 1 1 d . . . . .
O7 O 0.9269(5) 0.47913(12) 0.0312(8) 0.0327(16) Uani 1 1 d . . . . .
O8 O 0.8921(5) 0.44687(12) 0.2021(7) 0.0329(16) Uani 1 1 d . . . . .
O9 O 0.6049(5) 0.48682(16) 0.3754(10) 0.054(2) Uani 1 1 d . . . . .
O10 O 0.5161(6) 0.46098(16) 0.5167(10) 0.056(2) Uani 1 1 d . . . . .
O11 O 0.5436(6) 0.36327(15) 0.4353(11) 0.063(2) Uani 1 1 d . . . . .
O12 O 0.6027(5) 0.34959(13) 0.2058(8) 0.0443(19) Uani 1 1 d . . . . .
H12A H 0.5806 0.3354 0.2363 0.066 Uiso 1 1 d R U . . .
N1 N 0.7448(5) 0.83199(17) 2.1978(10) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.8824(7) 0.4480(2) -0.2219(13) 0.064(3) Uani 1 1 d . . . . .
N3 N 0.6175(5) 0.74040(15) 1.2262(9) 0.0251(18) Uani 1 1 d . . . . .
N4 N 0.6953(5) 0.71192(15) 1.0776(11) 0.034(2) Uani 1 1 d . . . . .
N5 N 0.8240(5) 0.54805(15) 0.4574(10) 0.0276(19) Uani 1 1 d . . . . .
N6 N 0.9019(5) 0.51917(15) 0.3123(9) 0.0298(19) Uani 1 1 d . . . . .
N7 N 0.4177(6) 0.77420(16) 1.1844(11) 0.035(2) Uani 1 1 d . . . . .
N8 N 0.3377(6) 0.80289(16) 1.0357(10) 0.032(2) Uani 1 1 d . . . . .
N9 N 0.1837(6) 0.96474(15) 0.4180(10) 0.035(2) Uani 1 1 d . . . . .
N10 N 0.1048(5) 0.98988(15) 0.2440(9) 0.0285(18) Uani 1 1 d . . . . .
C1 C 0.5994(7) 0.7837(2) 1.5860(15) 0.045(3) Uani 1 1 d . . . . .
C2 C 0.6297(7) 0.80611(19) 1.6932(13) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.6862(6) 0.80222(17) 1.8246(12) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.7044 0.7851 1.8507 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7183(6) 0.82305(19) 1.9230(12) 0.026(2) Uani 1 1 d . . . . .
C5 C 0.6879(6) 0.84826(18) 1.8803(11) 0.025(2) Uani 1 1 d . . . . .
H5 H 0.7045 0.8625 1.9451 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6335(6) 0.85247(17) 1.7432(11) 0.023(2) Uani 1 1 d . . . . .
C7 C 0.6051(6) 0.83141(16) 1.6501(11) 0.024(2) Uani 1 1 d . . . . .
H7 H 0.5690 0.8343 1.5575 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6072(6) 0.87978(18) 1.6888(12) 0.026(2) Uani 1 1 d . . . . .
C9 C 0.7771(6) 0.81918(17) 2.0674(11) 0.022(2) Uani 1 1 d . . . . .
C10 C 0.8565(6) 0.80302(17) 2.0760(11) 0.024(2) Uani 1 1 d . . . . .
C11 C 0.9004(7) 0.7986(2) 2.2291(12) 0.038(3) Uani 1 1 d . . . . .
H11 H 0.9520 0.7870 2.2394 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8662(8) 0.8114(2) 2.3563(15) 0.051(3) Uani 1 1 d . . . . .
H12 H 0.8930 0.8086 2.4575 0.061 Uiso 1 1 calc R U . . .
C13 C 0.7912(8) 0.8287(3) 2.3374(15) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.7716 0.8386 2.4258 0.065 Uiso 1 1 calc R U . . .
C14 C 0.9047(6) 0.78925(18) 1.9319(13) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.8878(6) 0.45694(18) 0.0679(12) 0.025(2) Uani 1 1 d . . . . .
C16 C 0.8392(7) 0.44413(17) -0.0756(12) 0.026(2) Uani 1 1 d . . . . .
C17 C 0.7567(6) 0.42798(17) -0.0659(11) 0.022(2) Uani 1 1 d . . . . .
C18 C 0.7242(6) 0.41505(17) -0.1963(10) 0.022(2) Uani 1 1 d . . . . .
H18 H 0.6715 0.4038 -0.1866 0.026 Uiso 1 1 calc R U . . .
C19 C 0.7654(8) 0.4180(2) -0.3360(16) 0.057(4) Uani 1 1 d . . . . .
H19 H 0.7415 0.4086 -0.4234 0.069 Uiso 1 1 calc R U . . .
C20 C 0.8435(8) 0.4345(2) -0.3593(12) 0.048(3) Uani 1 1 d . . . . .
H20 H 0.8700 0.4368 -0.4611 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6973(6) 0.42440(16) 0.0850(11) 0.020(2) Uani 1 1 d . . . . .
C22 C 0.6649(6) 0.39886(18) 0.1236(11) 0.024(2) Uani 1 1 d . . . . .
H22 H 0.6818 0.3848 0.0576 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6096(6) 0.39439(17) 0.2553(12) 0.025(2) Uani 1 1 d . . . . .
C24 C 0.5807(6) 0.41626(19) 0.3505(12) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.5430 0.4136 0.4416 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6085(6) 0.44153(17) 0.3083(10) 0.021(2) Uani 1 1 d . . . . .
C26 C 0.6670(6) 0.44509(18) 0.1728(12) 0.026(2) Uani 1 1 d . . . . .
H26 H 0.6852 0.4621 0.1429 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5791(7) 0.36798(18) 0.3056(12) 0.027(2) Uani 1 1 d . . . . .
C28 C 0.5754(7) 0.4646(2) 0.4088(13) 0.033(3) Uani 1 1 d . . . . .
C29 C 0.7063(8) 0.7496(2) 1.1943(14) 0.048(3) Uani 1 1 d . . . . .
H29 H 0.7302 0.7658 1.2285 0.057 Uiso 1 1 calc R U . . .
C30 C 0.7556(8) 0.7320(2) 1.1053(16) 0.050(3) Uani 1 1 d . . . . .
H30 H 0.8190 0.7335 1.0700 0.060 Uiso 1 1 calc R U . . .
C31 C 0.6127(7) 0.7172(2) 1.1533(12) 0.034(2) Uani 1 1 d . . . . .
H31 H 0.5592 0.7061 1.1548 0.041 Uiso 1 1 calc R U . . .
C32 C 0.7148(7) 0.6882(2) 0.9916(13) 0.034(3) Uani 1 1 d . . . . .
C33 C 0.6391(8) 0.6736(2) 0.9288(17) 0.056(4) Uani 1 1 d . . . . .
H33 H 0.5758 0.6791 0.9432 0.067 Uiso 1 1 calc R U . . .
C34 C 0.6585(7) 0.6506(2) 0.8447(19) 0.062(4) Uani 1 1 d . . . . .
H34 H 0.6074 0.6410 0.8023 0.074 Uiso 1 1 calc R U . . .
C35 C 0.7495(6) 0.64169(18) 0.8221(11) 0.026(2) Uani 1 1 d . . . . .
C36 C 0.8241(7) 0.6565(2) 0.8832(14) 0.042(3) Uani 1 1 d . . . . .
H36 H 0.8874 0.6512 0.8650 0.051 Uiso 1 1 calc R U . . .
C37 C 0.8069(8) 0.6794(2) 0.9717(14) 0.043(3) Uani 1 1 d . . . . .
H37 H 0.8580 0.6887 1.0170 0.051 Uiso 1 1 calc R U . . .
C38 C 0.7677(7) 0.61686(19) 0.7300(12) 0.030(2) Uani 1 1 d . . . . .
C39 C 0.6961(6) 0.6016(2) 0.6696(13) 0.034(2) Uani 1 1 d . . . . .
H39 H 0.6326 0.6066 0.6892 0.041 Uiso 1 1 calc R U . . .
C40 C 0.7119(7) 0.5791(2) 0.5809(13) 0.036(3) Uani 1 1 d . . . . .
H40 H 0.6600 0.5693 0.5423 0.043 Uiso 1 1 calc R U . . .
C41 C 0.8041(7) 0.57098(18) 0.5495(11) 0.025(2) Uani 1 1 d . . . . .
C42 C 0.8795(7) 0.5862(2) 0.6084(17) 0.052(3) Uani 1 1 d . . . . .
H42 H 0.9427 0.5812 0.5866 0.062 Uiso 1 1 calc R U . . .
C43 C 0.8623(7) 0.6087(2) 0.6989(17) 0.054(4) Uani 1 1 d . . . . .
H43 H 0.9138 0.6183 0.7392 0.065 Uiso 1 1 calc R U . . .
C44 C 0.7618(8) 0.5276(2) 0.4305(14) 0.046(3) Uani 1 1 d . . . . .
H44 H 0.6987 0.5261 0.4674 0.055 Uiso 1 1 calc R U . . .
C45 C 0.8095(7) 0.5100(2) 0.3405(15) 0.039(3) Uani 1 1 d . . . . .
H45 H 0.7845 0.4941 0.3029 0.047 Uiso 1 1 calc R U . . .
C46 C 0.9079(7) 0.54177(19) 0.3869(12) 0.033(3) Uani 1 1 d . . . . .
H46 H 0.9632 0.5521 0.3907 0.040 Uiso 1 1 calc R U . . .
C47 C 0.2804(8) 0.7812(2) 1.0539(13) 0.047(3) Uani 1 1 d . . . . .
H47 H 0.2189 0.7788 1.0113 0.056 Uiso 1 1 calc R U . . .
C48 C 0.3291(8) 0.7638(2) 1.1446(14) 0.051(3) Uani 1 1 d . . . . .
H48 H 0.3065 0.7474 1.1759 0.061 Uiso 1 1 calc R U . . .
C49 C 0.4200(7) 0.7980(2) 1.1228(13) 0.037(3) Uani 1 1 d . . . . .
H49 H 0.4704 0.8099 1.1362 0.044 Uiso 1 1 calc R U . . .
C50 C 0.3174(7) 0.8265(2) 0.9456(13) 0.034(3) Uani 1 1 d . . . . .
C51 C 0.3864(8) 0.8417(3) 0.8862(17) 0.069(4) Uani 1 1 d . . . . .
H51 H 0.4503 0.8366 0.9003 0.083 Uiso 1 1 calc R U . . .
C52 C 0.3675(8) 0.8643(3) 0.8058(16) 0.063(4) Uani 1 1 d . . . . .
H52 H 0.4185 0.8749 0.7718 0.075 Uiso 1 1 calc R U . . .
C53 C 0.2742(7) 0.8720(2) 0.7732(12) 0.036(3) Uani 1 1 d . . . . .
C54 C 0.2048(7) 0.8557(2) 0.8340(16) 0.047(3) Uani 1 1 d . . . . .
H54 H 0.1409 0.8604 0.8163 0.056 Uiso 1 1 calc R U . . .
C55 C 0.2217(7) 0.8330(2) 0.9192(14) 0.040(3) Uani 1 1 d . . . . .
H55 H 0.1716 0.8225 0.9571 0.048 Uiso 1 1 calc R U . . .
C56 C 0.2525(7) 0.8964(2) 0.6837(12) 0.032(2) Uani 1 1 d . . . . .
C57 C 0.3219(8) 0.9117(2) 0.6129(14) 0.044(3) Uani 1 1 d . . . . .
H57 H 0.3862 0.9068 0.6244 0.053 Uiso 1 1 calc R U . . .
C58 C 0.3005(7) 0.9339(2) 0.5255(14) 0.043(3) Uani 1 1 d . . . . .
H58 H 0.3496 0.9433 0.4753 0.052 Uiso 1 1 calc R U . . .
C59 C 0.2080(7) 0.94215(19) 0.5125(12) 0.029(2) Uani 1 1 d . . . . .
C60 C 0.1362(9) 0.9288(3) 0.5819(17) 0.065(4) Uani 1 1 d . . . . .
H60 H 0.0725 0.9342 0.5703 0.078 Uiso 1 1 calc R U . . .
C61 C 0.1594(9) 0.9064(3) 0.6723(17) 0.068(4) Uani 1 1 d . . . . .
H61 H 0.1102 0.8979 0.7276 0.081 Uiso 1 1 calc R U . . .
C62 C 0.2368(9) 0.9876(2) 0.3954(15) 0.053(3) Uani 1 1 d . . . . .
H62 H 0.2956 0.9916 0.4434 0.064 Uiso 1 1 calc R U . . .
C63 C 0.1883(8) 1.0028(2) 0.2923(14) 0.050(3) Uani 1 1 d . . . . .
H63 H 0.2073 1.0195 0.2582 0.060 Uiso 1 1 calc R U . . .
C64 C 0.1062(6) 0.9675(2) 0.3211(11) 0.029(2) Uani 1 1 d . . . . .
H64 H 0.0585 0.9547 0.3105 0.034 Uiso 1 1 calc R U . . .
O14 O 0.0601(5) 0.64214(19) 0.7416(10) 0.071(3) Uani 1 1 d . . . . .
H14A H 0.0619 0.6343 0.8318 0.107 Uiso 1 1 d R U . . .
H14B H 0.1138 0.6498 0.7270 0.107 Uiso 1 1 d 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 O1 1.930(6) . ?
Zn1 O6 1.936(7) 4_464 ?
Zn1 N3 1.982(7) . ?
Zn1 N7 2.016(8) . ?
Zn2 O7 1.951(6) 2_765 ?
Zn2 O7 1.951(6) . ?
Zn2 N6 1.972(7) . ?
Zn2 N6 1.972(7) 2_765 ?
Zn3 N10 2.030(8) . ?
Zn3 N10 2.030(8) 2_575 ?
Zn3 O10 2.071(8) 3_554 ?
Zn3 O10 2.071(8) 4_464 ?
Zn3 O9 2.366(8) 3_554 ?
Zn3 O9 2.366(8) 4_464 ?
Zn3 C28 2.542(9) 3_554 ?
Zn3 C28 2.542(9) 4_464 ?
O1 C1 1.246(12) . ?
O2 C1 1.256(12) . ?
O3 C8 1.228(11) . ?
O4 C8 1.334(11) . ?
O4 H4 0.8202 . ?
O5 C14 1.217(12) . ?
O6 C14 1.271(11) . ?
O6 Zn1 1.936(6) 4_565 ?
O7 C15 1.286(10) . ?
O8 C15 1.228(11) . ?
O9 C28 1.231(12) . ?
O9 Zn3 2.366(8) 3_545 ?
O10 C28 1.230(12) . ?
O10 Zn3 2.070(8) 3_545 ?
O11 C27 1.209(12) . ?
O12 C27 1.290(11) . ?
O12 H12A 0.8201 . ?
N1 C13 1.337(15) . ?
N1 C9 1.340(12) . ?
N2 C16 1.370(14) . ?
N2 C20 1.437(15) . ?
N3 C31 1.326(12) . ?
N3 C29 1.345(12) . ?
N4 C31 1.335(12) . ?
N4 C30 1.336(13) . ?
N4 C32 1.424(12) . ?
N5 C46 1.342(11) . ?
N5 C44 1.369(13) . ?
N5 C41 1.419(12) . ?
N6 C46 1.305(12) . ?
N6 C45 1.385(12) . ?
N7 C49 1.310(12) . ?
N7 C48 1.377(13) . ?
N8 C47 1.368(13) . ?
N8 C49 1.375(12) . ?
N8 C50 1.439(12) . ?
N9 C64 1.351(11) . ?
N9 C62 1.385(14) . ?
N9 C59 1.428(13) . ?
N10 C64 1.303(12) . ?
N10 C63 1.389(13) . ?
C1 C2 1.503(14) . ?
C2 C3 1.358(14) . ?
C2 C7 1.375(13) . ?
C3 C4 1.408(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(13) . ?
C4 C9 1.464(13) . ?
C5 C6 1.383(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(12) . ?
C6 C8 1.501(13) . ?
C7 H7 0.9300 . ?
C9 C10 1.375(12) . ?
C10 C11 1.427(13) . ?
C10 C14 1.539(13) . ?
C11 C12 1.327(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(16) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.516(13) . ?
C16 C17 1.409(13) . ?
C17 C18 1.344(12) . ?
C17 C21 1.512(13) . ?
C18 C19 1.302(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(16) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.345(12) . ?
C21 C22 1.408(12) . ?
C22 C23 1.356(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.420(13) . ?
C23 C27 1.465(13) . ?
C24 C25 1.383(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.400(12) . ?
C25 C28 1.508(12) . ?
C26 H26 0.9300 . ?
C28 Zn3 2.542(9) 3_545 ?
C29 C30 1.347(15) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.363(14) . ?
C32 C33 1.387(15) . ?
C33 C34 1.383(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.354(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(13) . ?
C35 C38 1.495(12) . ?
C36 C37 1.395(14) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.356(13) . ?
C38 C43 1.400(14) . ?
C39 C40 1.377(14) . ?
C39 H39 0.9300 . ?
C40 C41 1.367(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.389(14) . ?
C42 C43 1.385(15) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.338(15) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.340(15) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.324(15) . ?
C50 C55 1.385(14) . ?
C51 C52 1.353(16) . ?
C51 H51 0.9300 . ?
C52 C53 1.379(14) . ?
C52 H52 0.9300 . ?
C53 C54 1.364(15) . ?
C53 C56 1.474(14) . ?
C54 C55 1.373(14) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.368(15) . ?
C56 C61 1.391(15) . ?
C57 C58 1.374(15) . ?
C57 H57 0.9300 . ?
C58 C59 1.355(14) . ?
C58 H58 0.9300 . ?
C59 C60 1.335(16) . ?
C60 C61 1.397(16) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.335(15) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8500 . ?

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
O1 Zn1 O6 111.3(3) . 4_464 ?
O1 Zn1 N3 116.1(3) . . ?
O6 Zn1 N3 113.4(3) 4_464 . ?
O1 Zn1 N7 101.2(3) . . ?
O6 Zn1 N7 103.3(3) 4_464 . ?
N3 Zn1 N7 110.1(3) . . ?
O7 Zn2 O7 97.4(4) 2_765 . ?
O7 Zn2 N6 116.2(3) 2_765 . ?
O7 Zn2 N6 105.0(3) . . ?
O7 Zn2 N6 105.0(3) 2_765 2_765 ?
O7 Zn2 N6 116.2(3) . 2_765 ?
N6 Zn2 N6 115.9(5) . 2_765 ?
N10 Zn3 N10 98.8(4) . 2_575 ?
N10 Zn3 O10 90.8(3) . 3_554 ?
N10 Zn3 O10 110.0(3) 2_575 3_554 ?
N10 Zn3 O10 110.0(3) . 4_464 ?
N10 Zn3 O10 90.8(3) 2_575 4_464 ?
O10 Zn3 O10 148.2(5) 3_554 4_464 ?
N10 Zn3 O9 148.0(3) . 3_554 ?
N10 Zn3 O9 96.3(3) 2_575 3_554 ?
O10 Zn3 O9 57.4(3) 3_554 3_554 ?
O10 Zn3 O9 97.8(3) 4_464 3_554 ?
N10 Zn3 O9 96.3(3) . 4_464 ?
N10 Zn3 O9 148.0(3) 2_575 4_464 ?
O10 Zn3 O9 97.8(3) 3_554 4_464 ?
O10 Zn3 O9 57.4(3) 4_464 4_464 ?
O9 Zn3 O9 85.2(4) 3_554 4_464 ?
N10 Zn3 C28 119.4(3) . 3_554 ?
N10 Zn3 C28 105.0(3) 2_575 3_554 ?
O10 Zn3 C28 28.7(3) 3_554 3_554 ?
O10 Zn3 C28 124.2(4) 4_464 3_554 ?
O9 Zn3 C28 28.8(3) 3_554 3_554 ?
O9 Zn3 C28 91.7(3) 4_464 3_554 ?
N10 Zn3 C28 105.0(3) . 4_464 ?
N10 Zn3 C28 119.4(3) 2_575 4_464 ?
O10 Zn3 C28 124.2(4) 3_554 4_464 ?
O10 Zn3 C28 28.7(3) 4_464 4_464 ?
O9 Zn3 C28 91.7(3) 3_554 4_464 ?
O9 Zn3 C28 28.8(3) 4_464 4_464 ?
C28 Zn3 C28 109.7(5) 3_554 4_464 ?
C1 O1 Zn1 114.5(6) . . ?
C8 O4 H4 109.7 . . ?
C14 O6 Zn1 129.6(6) . 4_565 ?
C15 O7 Zn2 122.5(6) . . ?
C28 O9 Zn3 83.6(6) . 3_545 ?
C28 O10 Zn3 97.5(7) . 3_545 ?
C27 O12 H12A 109.8 . . ?
C13 N1 C9 118.6(9) . . ?
C16 N2 C20 118.2(9) . . ?
C31 N3 C29 105.4(8) . . ?
C31 N3 Zn1 126.1(6) . . ?
C29 N3 Zn1 128.4(7) . . ?
C31 N4 C30 107.7(9) . . ?
C31 N4 C32 124.6(8) . . ?
C30 N4 C32 127.6(9) . . ?
C46 N5 C44 107.2(8) . . ?
C46 N5 C41 126.8(8) . . ?
C44 N5 C41 125.9(8) . . ?
C46 N6 C45 105.9(8) . . ?
C46 N6 Zn2 129.8(6) . . ?
C45 N6 Zn2 124.3(6) . . ?
C49 N7 C48 106.2(8) . . ?
C49 N7 Zn1 127.6(6) . . ?
C48 N7 Zn1 125.2(7) . . ?
C47 N8 C49 106.2(8) . . ?
C47 N8 C50 127.9(8) . . ?
C49 N8 C50 126.0(8) . . ?
C64 N9 C62 104.8(8) . . ?
C64 N9 C59 126.7(8) . . ?
C62 N9 C59 128.3(9) . . ?
C64 N10 C63 104.9(8) . . ?
C64 N10 Zn3 123.4(6) . . ?
C63 N10 Zn3 131.7(7) . . ?
O1 C1 O2 122.1(10) . . ?
O1 C1 C2 118.5(9) . . ?
O2 C1 C2 119.2(10) . . ?
C3 C2 C7 119.2(9) . . ?
C3 C2 C1 121.9(9) . . ?
C7 C2 C1 118.7(9) . . ?
C2 C3 C4 122.7(9) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 116.5(8) . . ?
C5 C4 C9 120.0(8) . . ?
C3 C4 C9 123.5(9) . . ?
C6 C5 C4 121.1(9) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 120.0(8) . . ?
C7 C6 C8 118.5(8) . . ?
C5 C6 C8 121.5(8) . . ?
C2 C7 C6 120.4(9) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O3 C8 O4 122.3(8) . . ?
O3 C8 C6 124.1(9) . . ?
O4 C8 C6 113.6(8) . . ?
N1 C9 C10 121.0(9) . . ?
N1 C9 C4 114.3(8) . . ?
C10 C9 C4 124.7(8) . . ?
C9 C10 C11 118.7(9) . . ?
C9 C10 C14 125.3(8) . . ?
C11 C10 C14 116.0(8) . . ?
C12 C11 C10 118.8(9) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 119.5(11) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
N1 C13 C12 123.1(11) . . ?
N1 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
O5 C14 O6 126.7(9) . . ?
O5 C14 C10 121.0(8) . . ?
O6 C14 C10 112.3(9) . . ?
O8 C15 O7 123.9(9) . . ?
O8 C15 C16 123.9(8) . . ?
O7 C15 C16 112.1(8) . . ?
N2 C16 C17 119.3(9) . . ?
N2 C16 C15 116.2(8) . . ?
C17 C16 C15 124.4(9) . . ?
C18 C17 C16 120.6(9) . . ?
C18 C17 C21 115.3(7) . . ?
C16 C17 C21 124.0(8) . . ?
C19 C18 C17 121.1(9) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 122.5(10) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C19 C20 N2 118.1(10) . . ?
C19 C20 H20 120.9 . . ?
N2 C20 H20 120.9 . . ?
C26 C21 C22 119.7(9) . . ?
C26 C21 C17 121.8(8) . . ?
C22 C21 C17 118.2(8) . . ?
C23 C22 C21 121.2(9) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 118.6(9) . . ?
C22 C23 C27 123.1(8) . . ?
C24 C23 C27 118.3(8) . . ?
C25 C24 C23 120.2(9) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.0(8) . . ?
C24 C25 C28 119.5(8) . . ?
C26 C25 C28 121.5(9) . . ?
C21 C26 C25 121.1(9) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
O11 C27 O12 122.3(9) . . ?
O11 C27 C23 123.5(9) . . ?
O12 C27 C23 113.8(8) . . ?
O9 C28 O10 121.5(9) . . ?
O9 C28 C25 118.9(9) . . ?
O10 C28 C25 119.5(10) . . ?
O9 C28 Zn3 67.6(5) . 3_545 ?
O10 C28 Zn3 53.8(5) . 3_545 ?
C25 C28 Zn3 172.6(7) . 3_545 ?
N3 C29 C30 110.0(10) . . ?
N3 C29 H29 125.0 . . ?
C30 C29 H29 125.0 . . ?
N4 C30 C29 106.5(10) . . ?
N4 C30 H30 126.8 . . ?
C29 C30 H30 126.8 . . ?
N3 C31 N4 110.4(8) . . ?
N3 C31 H31 124.8 . . ?
N4 C31 H31 124.8 . . ?
C37 C32 C33 119.3(10) . . ?
C37 C32 N4 121.0(9) . . ?
C33 C32 N4 119.8(9) . . ?
C34 C33 C32 119.5(10) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 122.2(10) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 117.8(9) . . ?
C34 C35 C38 120.7(9) . . ?
C36 C35 C38 121.5(8) . . ?
C35 C36 C37 121.3(9) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C32 C37 C36 119.8(10) . . ?
C32 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C43 116.6(9) . . ?
C39 C38 C35 123.2(8) . . ?
C43 C38 C35 120.2(9) . . ?
C38 C39 C40 123.7(9) . . ?
C38 C39 H39 118.1 . . ?
C40 C39 H39 118.1 . . ?
C41 C40 C39 120.0(9) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 118.0(9) . . ?
C40 C41 N5 122.0(9) . . ?
C42 C41 N5 119.9(9) . . ?
C43 C42 C41 121.2(9) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C38 120.4(10) . . ?
C42 C43 H43 119.8 . . ?
C38 C43 H43 119.8 . . ?
C45 C44 N5 106.6(9) . . ?
C45 C44 H44 126.7 . . ?
N5 C44 H44 126.7 . . ?
C44 C45 N6 109.2(9) . . ?
C44 C45 H45 125.4 . . ?
N6 C45 H45 125.4 . . ?
N6 C46 N5 111.1(8) . . ?
N6 C46 H46 124.4 . . ?
N5 C46 H46 124.4 . . ?
C48 C47 N8 107.3(9) . . ?
C48 C47 H47 126.4 . . ?
N8 C47 H47 126.4 . . ?
C47 C48 N7 109.6(10) . . ?
C47 C48 H48 125.2 . . ?
N7 C48 H48 125.2 . . ?
N7 C49 N8 110.7(8) . . ?
N7 C49 H49 124.7 . . ?
N8 C49 H49 124.7 . . ?
C51 C50 C55 119.7(10) . . ?
C51 C50 N8 122.4(9) . . ?
C55 C50 N8 117.9(9) . . ?
C50 C51 C52 122.5(11) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C51 C52 C53 121.3(12) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 114.7(10) . . ?
C54 C53 C56 123.4(9) . . ?
C52 C53 C56 121.9(10) . . ?
C53 C54 C55 125.4(10) . . ?
C53 C54 H54 117.3 . . ?
C55 C54 H54 117.3 . . ?
C54 C55 C50 116.4(10) . . ?
C54 C55 H55 121.8 . . ?
C50 C55 H55 121.8 . . ?
C57 C56 C61 114.7(10) . . ?
C57 C56 C53 123.2(9) . . ?
C61 C56 C53 122.0(10) . . ?
C56 C57 C58 122.6(10) . . ?
C56 C57 H57 118.7 . . ?
C58 C57 H57 118.7 . . ?
C59 C58 C57 120.0(10) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C60 C59 C58 121.0(10) . . ?
C60 C59 N9 118.0(9) . . ?
C58 C59 N9 121.0(9) . . ?
C59 C60 C61 118.2(11) . . ?
C59 C60 H60 120.9 . . ?
C61 C60 H60 120.9 . . ?
C56 C61 C60 123.1(12) . . ?
C56 C61 H61 118.4 . . ?
C60 C61 H61 118.4 . . ?
C63 C62 N9 107.6(10) . . ?
C63 C62 H62 126.2 . . ?
N9 C62 H62 126.2 . . ?
C62 C63 N10 109.4(10) . . ?
C62 C63 H63 125.3 . . ?
N10 C63 H63 125.3 . . ?
N10 C64 N9 113.3(8) . . ?
N10 C64 H64 123.4 . . ?
N9 C64 H64 123.4 . . ?
H14A O14 H14B 108.3 . . ?

_refine_diff_density_max         1.858
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.096

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1991809'
loop_
_audit_author_name
_audit_author_address
'Wang Jun'
;Yancheng teacher university
China
;
_audit_update_record             
;
2020-03-21 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H58 Co3 N14 O14, H2 O '
_chemical_formula_sum            'C82 H60 Co3 N14 O15'
_chemical_formula_weight         1658.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   24.357(2)
_cell_length_b                   16.6019(16)
_cell_length_c                   18.5781(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7512.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      26.78

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             3564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.740
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            309507
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.793
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7381
_reflns_number_gt                5877
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²+15.9201P] 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         7381
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.004
_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
C1 C -0.02917(12) 0.52888(19) 0.31321(19) 0.0296(7) Uani 1 1 d . . . . .
C2 C 0.02395(12) 0.56473(18) 0.28570(16) 0.0246(6) Uani 1 1 d . . . . .
C3 C 0.07230(12) 0.52257(18) 0.29509(17) 0.0245(6) Uani 1 1 d . . . . .
H3 H 0.0719 0.4749 0.3214 0.029 Uiso 1 1 calc R U . . .
C4 C 0.12152(12) 0.54953(18) 0.26622(16) 0.0229(6) Uani 1 1 d . . . . .
C5 C 0.12191(12) 0.62221(18) 0.22845(16) 0.0244(6) Uani 1 1 d . . . . .
H5 H 0.1544 0.6409 0.2081 0.029 Uiso 1 1 calc R U . . .
C6 C 0.07377(12) 0.66686(18) 0.22114(16) 0.0236(6) Uani 1 1 d . . . . .
C7 C 0.02500(12) 0.63784(18) 0.24897(17) 0.0259(7) Uani 1 1 d . . . . .
H7 H -0.0072 0.6672 0.2431 0.031 Uiso 1 1 calc R U . . .
C8 C 0.07463(12) 0.74679(18) 0.18306(17) 0.0251(6) Uani 1 1 d . . . . .
C9 C 0.17084(12) 0.49717(19) 0.27389(16) 0.0246(6) Uani 1 1 d . . . . .
C10 C 0.22479(12) 0.52567(18) 0.28067(16) 0.0249(7) Uani 1 1 d . . . . .
C11 C 0.25514(15) 0.3874(2) 0.2796(2) 0.0377(8) Uani 1 1 d . . . . .
H11 H 0.2828 0.3488 0.2809 0.045 Uiso 1 1 calc R U . . .
C12 C 0.20081(15) 0.3655(2) 0.2756(2) 0.0389(8) Uani 1 1 d . . . . .
H12 H 0.1922 0.3109 0.2753 0.047 Uiso 1 1 calc R U . . .
C13 C 0.16009(11) 0.41829(16) 0.27199(16) 0.0192(6) Uani 1 1 d . . . . .
H13 H 0.1240 0.4004 0.2682 0.023 Uiso 1 1 calc R U . . .
C14 C 0.23985(13) 0.6121(2) 0.29267(19) 0.0327(8) Uani 1 1 d . . . . .
C15 C 0.02416(12) 0.3373(2) 0.45559(19) 0.0311(7) Uani 1 1 d . . . . .
H15 H 0.0409 0.3439 0.4110 0.037 Uiso 1 1 calc R U . . .
C16 C -0.03572(13) 0.3335(2) 0.53982(18) 0.0297(7) Uani 1 1 d . . . . .
H16 H -0.0690 0.3372 0.5642 0.036 Uiso 1 1 calc R U . . .
C17 C 0.01243(13) 0.3121(2) 0.56990(18) 0.0318(7) Uani 1 1 d . . . . .
H17 H 0.0185 0.2984 0.6178 0.038 Uiso 1 1 calc R U . . .
C18 C 0.10808(12) 0.29465(19) 0.52028(17) 0.0266(7) Uani 1 1 d . . . . .
C19 C 0.13375(13) 0.2631(2) 0.46027(18) 0.0325(7) Uani 1 1 d . . . . .
H19 H 0.1138 0.2538 0.4184 0.039 Uiso 1 1 calc R U . . .
C20 C 0.18921(13) 0.2455(2) 0.46282(18) 0.0327(7) Uani 1 1 d . . . . .
H20 H 0.2063 0.2242 0.4223 0.039 Uiso 1 1 calc R U . . .
C21 C 0.21998(12) 0.2590(2) 0.52510(17) 0.0286(7) Uani 1 1 d . . . . .
C22 C 0.19295(13) 0.2898(2) 0.58464(19) 0.0354(8) Uani 1 1 d . . . . .
H22 H 0.2125 0.2984 0.6269 0.042 Uiso 1 1 calc R U . . .
C23 C 0.13741(13) 0.3081(2) 0.58284(18) 0.0346(8) Uani 1 1 d . . . . .
H23 H 0.1201 0.3293 0.6233 0.042 Uiso 1 1 calc R U . . .
C24 C 0.36044(13) 0.6818(2) 0.4063(2) 0.0352(8) Uani 1 1 d . . . . .
H24 H 0.3739 0.6876 0.3598 0.042 Uiso 1 1 calc R U . . .
C25 C 0.30673(14) 0.6826(2) 0.4985(2) 0.0367(8) Uani 1 1 d . . . . .
H25 H 0.2757 0.6894 0.5271 0.044 Uiso 1 1 calc R U . . .
C26 C 0.35504(14) 0.6536(2) 0.5212(2) 0.0381(8) Uani 1 1 d . . . . .
H26 H 0.3637 0.6369 0.5676 0.046 Uiso 1 1 calc R U . . .
C27 C 0.44609(12) 0.62840(19) 0.46277(19) 0.0288(7) Uani 1 1 d . . . . .
C28 C 0.47063(14) 0.5968(2) 0.4025(2) 0.0383(8) Uani 1 1 d . . . . .
H28 H 0.4506 0.5901 0.3602 0.046 Uiso 1 1 calc R U . . .
C29 C 0.52553(14) 0.5751(2) 0.40532(19) 0.0379(8) Uani 1 1 d . . . . .
H29 H 0.5421 0.5537 0.3644 0.045 Uiso 1 1 calc R U . . .
C30 C 0.55648(12) 0.58430(19) 0.46753(18) 0.0283(7) Uani 1 1 d . . . . .
C31 C 0.53021(13) 0.6150(2) 0.52781(18) 0.0307(7) Uani 1 1 d . . . . .
H31 H 0.5498 0.6204 0.5705 0.037 Uiso 1 1 calc R U . . .
C32 C 0.47560(13) 0.6376(2) 0.52585(18) 0.0307(7) Uani 1 1 d . . . . .
H32 H 0.4588 0.6588 0.5666 0.037 Uiso 1 1 calc R U . . .
C33 C 0.61593(12) 0.5625(2) 0.46985(18) 0.0288(7) Uani 1 1 d . . . . .
C34 C 0.64761(14) 0.5639(2) 0.40792(19) 0.0390(9) Uani 1 1 d . . . . .
H34 H 0.6314 0.5793 0.3647 0.047 Uiso 1 1 calc R U . . .
C35 C 0.70240(14) 0.5433(2) 0.40841(19) 0.0381(8) Uani 1 1 d . . . . .
H35 H 0.7227 0.5444 0.3660 0.046 Uiso 1 1 calc R U . . .
C36 C 0.72687(12) 0.5211(2) 0.47183(18) 0.0296(7) Uani 1 1 d . . . . .
C37 C 0.69690(14) 0.5206(2) 0.53483(19) 0.0353(8) Uani 1 1 d . . . . .
H37 H 0.7136 0.5059 0.5779 0.042 Uiso 1 1 calc R U . . .
C38 C 0.64212(13) 0.5420(2) 0.53377(18) 0.0338(8) Uani 1 1 d . . . . .
H38 H 0.6224 0.5426 0.5766 0.041 Uiso 1 1 calc R U . . .
C39 C 0.82286(13) 0.5208(2) 0.5226(2) 0.0358(8) Uani 1 1 d . . . . .
H39 H 0.8177 0.5538 0.5625 0.043 Uiso 1 1 calc R U . . .
C40 C 0.86998(13) 0.4856(2) 0.5015(2) 0.0354(8) Uani 1 1 d . . . . .
H40 H 0.9035 0.4909 0.5249 0.043 Uiso 1 1 calc R U . . .
C41 C 0.80920(13) 0.4498(2) 0.42497(19) 0.0339(8) Uani 1 1 d . . . . .
H41 H 0.7918 0.4261 0.3858 0.041 Uiso 1 1 calc R U . . .
Co1 Co -0.07943(2) 0.38145(2) 0.37944(2) 0.02134(12) Uani 1 1 d . . . . .
Co2 Co 0.2500 0.7500 0.36428(3) 0.02719(16) Uani 1 2 d S T P . .
N1 N 0.26744(13) 0.4690(2) 0.28183(18) 0.0484(8) Uani 1 1 d . . . . .
N2 N -0.02835(10) 0.34912(16) 0.46742(14) 0.0267(6) Uani 1 1 d . . . . .
N3 N 0.05100(10) 0.31447(16) 0.51561(14) 0.0264(6) Uani 1 1 d . . . . .
N4 N 0.30995(11) 0.70063(17) 0.42674(17) 0.0345(7) Uani 1 1 d . . . . .
N5 N 0.38950(10) 0.65327(17) 0.46219(15) 0.0309(6) Uani 1 1 d . . . . .
N6 N 0.78395(10) 0.49772(17) 0.47306(15) 0.0303(6) Uani 1 1 d . . . . .
N7 N 0.86152(10) 0.44089(16) 0.44038(15) 0.0297(6) Uani 1 1 d . . . . .
O1 O -0.02416(9) 0.46854(13) 0.35373(13) 0.0322(5) Uani 1 1 d . . . . .
O2 O -0.07330(9) 0.55950(15) 0.29394(17) 0.0484(7) Uani 1 1 d . . . . .
O3 O 0.03315(9) 0.79170(13) 0.18597(13) 0.0332(5) Uani 1 1 d . . . . .
O4 O 0.11638(9) 0.76770(13) 0.14758(13) 0.0323(5) Uani 1 1 d . . . . .
O5 O 0.28305(11) 0.63922(17) 0.2674(2) 0.0621(9) Uani 1 1 d . . . . .
O6 O 0.20886(9) 0.65391(15) 0.33225(15) 0.0405(6) Uani 1 1 d . . . . .
O7 O -0.11920(11) 0.41465(16) 0.27913(15) 0.0477(7) Uani 1 1 d . . . . .
H7B H -0.1060 0.4603 0.2677 0.071 Uiso 1 1 d R U . . .
H7A H -0.1527 0.4226 0.2895 0.071 Uiso 1 1 d R U . . .
O10 O 0.2500 0.7500 0.1425(3) 0.159(4) Uani 1 2 d S T P . .
H10A H 0.2596 0.7195 0.1771 0.238 Uiso 0.5 1 d R U P . .
H10B H 0.2153 0.7550 0.1435 0.238 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.242(4) . ?
C1 O1 1.259(4) . ?
C1 C2 1.513(4) . ?
C2 C3 1.381(4) . ?
C2 C7 1.393(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(4) . ?
C4 C9 1.490(4) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(4) . ?
C6 C8 1.504(4) . ?
C7 H7 0.9300 . ?
C8 O3 1.257(4) . ?
C8 O4 1.260(4) . ?
C9 C13 1.336(4) . ?
C9 C10 1.402(4) . ?
C10 N1 1.401(4) . ?
C10 C14 1.497(5) . ?
C11 C12 1.374(5) . ?
C11 N1 1.389(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.325(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O5 1.237(4) . ?
C14 O6 1.262(4) . ?
C15 N2 1.313(4) . ?
C15 N3 1.347(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.347(5) . ?
C16 N2 1.382(4) . ?
C16 H16 0.9300 . ?
C17 N3 1.379(4) . ?
C17 H17 0.9300 . ?
C18 C23 1.382(5) . ?
C18 C19 1.381(4) . ?
C18 N3 1.431(4) . ?
C19 C20 1.383(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(5) . ?
C21 C21 1.493(6) 2 ?
C22 C23 1.387(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N4 1.324(4) . ?
C24 N5 1.342(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.340(5) . ?
C25 N4 1.368(5) . ?
C25 H25 0.9300 . ?
C26 N5 1.381(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(5) . ?
C27 C32 1.383(5) . ?
C27 N5 1.439(4) . ?
C28 C29 1.386(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(5) . ?
C30 C33 1.493(4) . ?
C31 C32 1.383(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.386(5) . ?
C33 C38 1.391(5) . ?
C34 C35 1.378(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(5) . ?
C36 N6 1.444(4) . ?
C37 C38 1.381(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.346(5) . ?
C39 N6 1.376(4) . ?
C39 H39 0.9300 . ?
C40 N7 1.372(4) . ?
C40 H40 0.9300 . ?
C41 N7 1.315(4) . ?
C41 N6 1.345(4) . ?
C41 H41 0.9300 . ?
Co1 O1 2.033(2) . ?
Co1 N7 2.079(3) 1_455 ?
Co1 N2 2.123(3) . ?
Co1 O4 2.152(2) 3_545 ?
Co1 O7 2.171(3) . ?
Co1 O3 2.229(2) 3_545 ?
Co2 O6 1.976(2) 2_565 ?
Co2 O6 1.976(2) . ?
Co2 N4 2.037(3) . ?
Co2 N4 2.037(3) 2_565 ?
N7 Co1 2.079(3) 1_655 ?
O3 Co1 2.229(2) 3 ?
O4 Co1 2.151(2) 3 ?
O7 H7B 0.8500 . ?
O7 H7A 0.8499 . ?
O10 H10A 0.8501 . ?
O10 H10B 0.8500 . ?

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
O2 C1 O1 125.6(3) . . ?
O2 C1 C2 118.8(3) . . ?
O1 C1 C2 115.6(3) . . ?
C3 C2 C7 119.2(3) . . ?
C3 C2 C1 119.2(3) . . ?
C7 C2 C1 121.6(3) . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 C9 118.1(3) . . ?
C5 C4 C9 123.2(3) . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 C8 119.7(3) . . ?
C5 C6 C8 120.2(3) . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O3 C8 O4 120.5(3) . . ?
O3 C8 C6 119.5(3) . . ?
O4 C8 C6 120.0(3) . . ?
C13 C9 C10 121.1(3) . . ?
C13 C9 C4 114.3(3) . . ?
C10 C9 C4 124.6(3) . . ?
N1 C10 C9 118.0(3) . . ?
N1 C10 C14 117.3(3) . . ?
C9 C10 C14 124.5(3) . . ?
C12 C11 N1 117.9(3) . . ?
C12 C11 H11 121.1 . . ?
N1 C11 H11 121.1 . . ?
C13 C12 C11 123.2(3) . . ?
C13 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C12 C13 C9 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C9 C13 H13 120.0 . . ?
O5 C14 O6 121.9(3) . . ?
O5 C14 C10 120.1(3) . . ?
O6 C14 C10 117.9(3) . . ?
N2 C15 N3 112.1(3) . . ?
N2 C15 H15 123.9 . . ?
N3 C15 H15 123.9 . . ?
C17 C16 N2 109.9(3) . . ?
C17 C16 H16 125.0 . . ?
N2 C16 H16 125.0 . . ?
C16 C17 N3 106.4(3) . . ?
C16 C17 H17 126.8 . . ?
N3 C17 H17 126.8 . . ?
C23 C18 C19 120.4(3) . . ?
C23 C18 N3 121.0(3) . . ?
C19 C18 N3 118.5(3) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 117.8(3) . . ?
C22 C21 C21 122.7(2) . 2 ?
C20 C21 C21 119.6(2) . 2 ?
C21 C22 C23 121.7(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C22 119.3(3) . . ?
C18 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
N4 C24 N5 110.6(3) . . ?
N4 C24 H24 124.7 . . ?
N5 C24 H24 124.7 . . ?
C26 C25 N4 109.6(3) . . ?
C26 C25 H25 125.2 . . ?
N4 C25 H25 125.2 . . ?
C25 C26 N5 106.6(3) . . ?
C25 C26 H26 126.7 . . ?
N5 C26 H26 126.7 . . ?
C28 C27 C32 120.5(3) . . ?
C28 C27 N5 121.3(3) . . ?
C32 C27 N5 118.2(3) . . ?
C27 C28 C29 119.2(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 121.8(3) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C31 117.5(3) . . ?
C29 C30 C33 121.6(3) . . ?
C31 C30 C33 120.9(3) . . ?
C32 C31 C30 121.5(3) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C27 119.5(3) . . ?
C31 C32 H32 120.3 . . ?
C27 C32 H32 120.3 . . ?
C34 C33 C38 117.2(3) . . ?
C34 C33 C30 120.8(3) . . ?
C38 C33 C30 121.9(3) . . ?
C35 C34 C33 122.0(3) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.1(3) . . ?
C35 C36 N6 120.3(3) . . ?
C37 C36 N6 119.6(3) . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C33 121.2(3) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
C40 C39 N6 105.7(3) . . ?
C40 C39 H39 127.1 . . ?
N6 C39 H39 127.1 . . ?
C39 C40 N7 110.4(3) . . ?
C39 C40 H40 124.8 . . ?
N7 C40 H40 124.8 . . ?
N7 C41 N6 111.4(3) . . ?
N7 C41 H41 124.3 . . ?
N6 C41 H41 124.3 . . ?
O1 Co1 N7 104.39(10) . 1_455 ?
O1 Co1 N2 88.43(10) . . ?
N7 Co1 N2 96.10(10) 1_455 . ?
O1 Co1 O4 147.86(9) . 3_545 ?
N7 Co1 O4 104.73(9) 1_455 3_545 ?
N2 Co1 O4 101.70(10) . 3_545 ?
O1 Co1 O7 85.02(10) . . ?
N7 Co1 O7 92.19(11) 1_455 . ?
N2 Co1 O7 170.51(10) . . ?
O4 Co1 O7 80.56(10) 3_545 . ?
O1 Co1 O3 90.72(9) . 3_545 ?
N7 Co1 O3 164.55(9) 1_455 3_545 ?
N2 Co1 O3 87.38(10) . 3_545 ?
O4 Co1 O3 59.83(8) 3_545 3_545 ?
O7 Co1 O3 85.83(10) . 3_545 ?
O6 Co2 O6 144.94(16) 2_565 . ?
O6 Co2 N4 97.64(11) 2_565 . ?
O6 Co2 N4 102.14(11) . . ?
O6 Co2 N4 102.14(11) 2_565 2_565 ?
O6 Co2 N4 97.63(11) . 2_565 ?
N4 Co2 N4 110.56(17) . 2_565 ?
C11 N1 C10 119.6(3) . . ?
C15 N2 C16 105.1(3) . . ?
C15 N2 Co1 118.7(2) . . ?
C16 N2 Co1 136.1(2) . . ?
C15 N3 C17 106.4(3) . . ?
C15 N3 C18 125.9(3) . . ?
C17 N3 C18 127.6(3) . . ?
C24 N4 C25 106.3(3) . . ?
C24 N4 Co2 126.7(3) . . ?
C25 N4 Co2 127.0(2) . . ?
C24 N5 C26 107.0(3) . . ?
C24 N5 C27 127.7(3) . . ?
C26 N5 C27 125.3(3) . . ?
C41 N6 C39 107.1(3) . . ?
C41 N6 C36 126.1(3) . . ?
C39 N6 C36 126.8(3) . . ?
C41 N7 C40 105.3(3) . . ?
C41 N7 Co1 127.3(2) . 1_655 ?
C40 N7 Co1 127.1(2) . 1_655 ?
C1 O1 Co1 130.0(2) . . ?
C8 O3 Co1 88.09(18) . 3 ?
C8 O4 Co1 91.51(18) . 3 ?
C14 O6 Co2 108.5(2) . . ?
Co1 O7 H7B 105.8 . . ?
Co1 O7 H7A 105.9 . . ?
H7B O7 H7A 106.3 . . ?
H10A O10 H10B 108.4 . . ?

_refine_diff_density_max         0.672
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.075

_shelxl_version_number           2014-3



