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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1997708'
loop_
_audit_author_name
_audit_author_address
'Wang Jun'
;Yancheng teacher university
China
;
_audit_update_record             
;
2020-04-18 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 Cd N4 O5, 5(H O0.50), H O0.50'
_chemical_formula_sum            'C20 H24 Cd N4 O10'
_chemical_formula_weight         592.84

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'
Cd Cd -0.8075 1.2024 '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      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                   12.4871(10)
_cell_length_b                   14.3971(12)
_cell_length_c                   16.4209(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.354(5)
_cell_angle_gamma                90
_cell_volume                     2689.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3721
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      25.61

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             1200
_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    0.867
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23095
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.790
_diffrn_reflns_theta_max         27.656
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6194
_reflns_number_gt                5414
_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)+(0.0851P)²+2.9443P] 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         6194
_refine_ls_number_parameters     325
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.094
_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
O9 O 0.4299(8) 0.0036(5) 0.0479(5) 0.180(3) Uani 1 1 d . . . . .
H9A H 0.4774 -0.0061 0.1019 0.270 Uiso 1 1 d R U . . .
H9B H 0.4278 0.0460 0.0154 0.270 Uiso 1 1 d R U . . .
O8 O 0.7760(6) 0.8396(6) 0.2832(5) 0.182(3) Uani 1 1 d . . . . .
H8A H 0.7688 0.7952 0.2472 0.273 Uiso 1 1 d R U . . .
H8B H 0.8463 0.8575 0.3131 0.273 Uiso 1 1 d R U . . .
O7 O 0.5944(7) 0.9725(5) 0.2147(4) 0.157(2) Uani 1 1 d . . . . .
H7A H 0.5809 0.9795 0.2610 0.236 Uiso 1 1 d R U . . .
H7B H 0.6359 0.9239 0.2221 0.236 Uiso 1 1 d R U . . .
O6 O 0.9698(6) 0.9067(5) 0.4408(5) 0.176(4) Uani 1 1 d . . . . .
H6A H 0.9329 0.9207 0.4725 0.265 Uiso 1 1 d R U . . .
H6B H 1.0322 0.9389 0.4560 0.265 Uiso 1 1 d R U . . .
C1 C 0.6858(4) 0.0766(2) 0.4222(3) 0.0469(9) Uani 1 1 d . . . . .
C2 C 0.6798(3) 0.1665(2) 0.3747(2) 0.0431(7) Uani 1 1 d . . . . .
C3 C 0.7704(4) 0.2301(3) 0.4084(2) 0.0504(9) Uani 1 1 d . . . . .
H3 H 0.8359 0.2169 0.4608 0.061 Uiso 1 1 calc R U . . .
C4 C 0.7641(3) 0.3136(3) 0.3645(2) 0.0476(8) Uani 1 1 d . . . . .
H4 H 0.8256 0.3560 0.3863 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6646(3) 0.3328(2) 0.2876(2) 0.0394(7) Uani 1 1 d . . . . .
C6 C 0.5718(3) 0.2719(3) 0.2550(2) 0.0455(8) Uani 1 1 d . . . . .
H6 H 0.5044 0.2868 0.2046 0.055 Uiso 1 1 calc R U . . .
C7 C 0.5803(3) 0.1877(3) 0.2986(3) 0.0474(8) Uani 1 1 d . . . . .
H7 H 0.5188 0.1453 0.2765 0.057 Uiso 1 1 calc R U . . .
C8 C 0.6956(3) 0.5038(2) 0.2794(2) 0.0454(8) Uani 1 1 d . . . . .
H8 H 0.7172 0.5195 0.3391 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6908(3) 0.5612(2) 0.2125(2) 0.0433(7) Uani 1 1 d . . . . .
H9 H 0.7083 0.6243 0.2188 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6388(3) 0.42602(19) 0.1524(2) 0.0302(6) Uani 1 1 d . . . . .
C11 C 0.6003(2) 0.34850(19) 0.08921(19) 0.0307(6) Uani 1 1 d . . . . .
C12 C 0.4958(3) 0.2556(2) -0.0174(2) 0.0420(7) Uani 1 1 d . . . . .
H12 H 0.4336 0.2319 -0.0673 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5993(3) 0.2120(2) 0.0278(2) 0.0431(7) Uani 1 1 d . . . . .
H13 H 0.6209 0.1536 0.0155 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7821(3) 0.2509(2) 0.1624(2) 0.0374(6) Uani 1 1 d . . . . .
C15 C 0.8690(3) 0.3180(3) 0.1855(3) 0.0452(8) Uani 1 1 d . . . . .
H15 H 0.8537 0.3760 0.1579 0.054 Uiso 1 1 calc R U . . .
C16 C 0.9797(3) 0.2967(3) 0.2509(3) 0.0487(8) Uani 1 1 d . . . . .
H16 H 1.0390 0.3411 0.2676 0.058 Uiso 1 1 calc R U . . .
C17 C 1.0030(3) 0.2101(3) 0.2914(2) 0.0475(8) Uani 1 1 d . . . . .
C18 C 0.9141(3) 0.1449(3) 0.2682(3) 0.0526(9) Uani 1 1 d . . . . .
H18 H 0.9291 0.0873 0.2963 0.063 Uiso 1 1 calc R U . . .
C19 C 0.8022(3) 0.1646(2) 0.2028(3) 0.0462(8) Uani 1 1 d . . . . .
H19 H 0.7425 0.1205 0.1868 0.055 Uiso 1 1 calc R U . . .
C20 C 1.1254(3) 0.1865(3) 0.3592(3) 0.0554(10) Uani 1 1 d . . . . .
Cd1 Cd 0.67648(2) -0.08111(2) 0.51098(2) 0.03168(10) Uani 1 1 d . . . . .
N1 N 0.6620(3) 0.41738(17) 0.24094(19) 0.0369(6) Uani 1 1 d . . . . .
N2 N 0.6563(2) 0.51244(17) 0.13387(18) 0.0346(5) Uani 1 1 d . . . . .
N3 N 0.6666(2) 0.27077(18) 0.09557(18) 0.0356(5) Uani 1 1 d . . . . .
N4 N 0.4963(2) 0.34064(18) 0.02184(17) 0.0342(5) Uani 1 1 d . . . . .
O1 O 0.7701(4) 0.0640(2) 0.4970(2) 0.0722(10) Uani 1 1 d . . . . .
O2 O 0.6077(3) 0.0170(2) 0.3877(2) 0.0589(7) Uani 1 1 d . . . . .
O3 O 1.2102(3) 0.2350(3) 0.3636(2) 0.0744(10) Uani 1 1 d . . . . .
O4 O 1.1352(3) 0.1159(3) 0.4053(3) 0.0797(10) Uani 1 1 d . . . . .
O5 O 0.6969(4) -0.1969(3) 0.4123(3) 0.0964(13) Uani 1 1 d . . . . .
H5A H 0.7233 -0.1745 0.3763 0.145 Uiso 1 1 d R U . . .
H5B H 0.6813 -0.2514 0.4013 0.145 Uiso 1 1 d R U . . .
O10 O 0.2730(14) 0.1383(7) 1.0179(9) 0.148(4) Uani 0.5 1 d . U P . .
H10A H 0.2485 0.1761 0.9743 0.222 Uiso 0.5 1 d R U P . .
H10B H 0.2529 0.0813 0.9985 0.222 Uiso 0.5 1 d R U P . .
O11 O 0.0386(12) 0.0501(10) 0.0075(9) 0.173(5) Uani 0.5 1 d . U P A -1
H11A H 0.0741 0.1020 0.0210 0.259 Uiso 0.5 1 d R U P A -1
H11B H 0.0735 0.0110 0.0489 0.259 Uiso 0.5 1 d R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O9 H9A 0.8499 . ?
O9 H9B 0.8046 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8501 . ?
O7 H7A 0.8492 . ?
O7 H7B 0.8495 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8504 . ?
C1 O2 1.246(5) . ?
C1 O1 1.258(5) . ?
C1 C2 1.498(4) . ?
C2 C3 1.381(5) . ?
C2 C7 1.385(5) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(5) . ?
C5 N1 1.432(4) . ?
C6 C7 1.390(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.357(5) . ?
C8 N1 1.381(4) . ?
C8 H8 0.9300 . ?
C9 N2 1.373(4) . ?
C9 H9 0.9300 . ?
C10 N2 1.320(4) . ?
C10 N1 1.366(4) . ?
C10 C11 1.463(4) . ?
C11 N4 1.319(4) . ?
C11 N3 1.370(4) . ?
C12 C13 1.350(5) . ?
C12 N4 1.383(4) . ?
C12 H12 0.9300 . ?
C13 N3 1.374(4) . ?
C13 H13 0.9300 . ?
C14 C19 1.382(4) . ?
C14 C15 1.384(5) . ?
C14 N3 1.435(4) . ?
C15 C16 1.391(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(6) . ?
C17 C20 1.513(4) . ?
C18 C19 1.396(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O4 1.243(6) . ?
C20 O3 1.245(6) . ?
Cd1 O4 2.237(3) 3_756 ?
Cd1 N4 2.292(3) 2_645 ?
Cd1 O2 2.323(3) . ?
Cd1 N2 2.352(3) 4_566 ?
Cd1 O5 2.410(4) . ?
Cd1 O1 2.450(3) . ?
N2 Cd1 2.352(3) 4_565 ?
N4 Cd1 2.292(3) 2_655 ?
O4 Cd1 2.237(3) 3_756 ?
O5 H5A 0.8504 . ?
O5 H5B 0.8103 . ?
O10 H10A 0.8499 . ?
O10 H10B 0.8786 . ?
O11 H11A 0.8501 . ?
O11 H11B 0.8501 . ?

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
H9A O9 H9B 129.3 . . ?
H8A O8 H8B 114.5 . . ?
H7A O7 H7B 107.8 . . ?
H6A O6 H6B 110.8 . . ?
O2 C1 O1 121.8(3) . . ?
O2 C1 C2 119.8(4) . . ?
O1 C1 C2 118.3(4) . . ?
C3 C2 C7 119.8(3) . . ?
C3 C2 C1 120.5(3) . . ?
C7 C2 C1 119.6(3) . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 N1 120.3(3) . . ?
C4 C5 N1 118.1(3) . . ?
C5 C6 C7 118.9(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C2 C7 C6 120.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 N1 105.9(3) . . ?
C9 C8 H8 127.0 . . ?
N1 C8 H8 127.0 . . ?
C8 C9 N2 110.0(3) . . ?
C8 C9 H9 125.0 . . ?
N2 C9 H9 125.0 . . ?
N2 C10 N1 110.4(3) . . ?
N2 C10 C11 126.3(3) . . ?
N1 C10 C11 123.3(2) . . ?
N4 C11 N3 110.4(3) . . ?
N4 C11 C10 125.6(3) . . ?
N3 C11 C10 123.9(2) . . ?
C13 C12 N4 109.6(3) . . ?
C13 C12 H12 125.2 . . ?
N4 C12 H12 125.2 . . ?
C12 C13 N3 106.7(3) . . ?
C12 C13 H13 126.7 . . ?
N3 C13 H13 126.7 . . ?
C19 C14 C15 122.0(3) . . ?
C19 C14 N3 118.2(3) . . ?
C15 C14 N3 119.8(3) . . ?
C14 C15 C16 118.3(3) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 C20 120.2(4) . . ?
C16 C17 C20 120.2(4) . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 118.5(3) . . ?
C14 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
O4 C20 O3 123.7(4) . . ?
O4 C20 C17 116.6(4) . . ?
O3 C20 C17 119.6(4) . . ?
O4 Cd1 N4 133.09(13) 3_756 2_645 ?
O4 Cd1 O2 126.08(13) 3_756 . ?
N4 Cd1 O2 96.90(10) 2_645 . ?
O4 Cd1 N2 91.39(13) 3_756 4_566 ?
N4 Cd1 N2 89.12(9) 2_645 4_566 ?
O2 Cd1 N2 111.12(10) . 4_566 ?
O4 Cd1 O5 83.25(15) 3_756 . ?
N4 Cd1 O5 81.50(14) 2_645 . ?
O2 Cd1 O5 86.46(14) . . ?
N2 Cd1 O5 161.04(14) 4_566 . ?
O4 Cd1 O1 80.06(14) 3_756 . ?
N4 Cd1 O1 146.72(11) 2_645 . ?
O2 Cd1 O1 54.49(11) . . ?
N2 Cd1 O1 86.92(11) 4_566 . ?
O5 Cd1 O1 109.88(16) . . ?
C10 N1 C8 107.2(3) . . ?
C10 N1 C5 126.5(3) . . ?
C8 N1 C5 125.9(3) . . ?
C10 N2 C9 106.5(3) . . ?
C10 N2 Cd1 132.8(2) . 4_565 ?
C9 N2 Cd1 119.2(2) . 4_565 ?
C11 N3 C13 107.0(2) . . ?
C11 N3 C14 127.3(3) . . ?
C13 N3 C14 125.6(3) . . ?
C11 N4 C12 106.3(2) . . ?
C11 N4 Cd1 131.4(2) . 2_655 ?
C12 N4 Cd1 120.2(2) . 2_655 ?
C1 O1 Cd1 88.6(2) . . ?
C1 O2 Cd1 94.8(2) . . ?
C20 O4 Cd1 111.8(3) . 3_756 ?
Cd1 O5 H5A 112.6 . . ?
Cd1 O5 H5B 137.5 . . ?
H5A O5 H5B 109.8 . . ?
H10A O10 H10B 110.0 . . ?
H11A O11 H11B 109.5 . . ?

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
O2 C1 C2 C3 -174.7(4) . . . . ?
O1 C1 C2 C3 6.0(6) . . . . ?
O2 C1 C2 C7 8.1(6) . . . . ?
O1 C1 C2 C7 -171.2(4) . . . . ?
C7 C2 C3 C4 -2.5(6) . . . . ?
C1 C2 C3 C4 -179.6(4) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C3 C4 C5 N1 -177.2(3) . . . . ?
C4 C5 C6 C7 -2.4(6) . . . . ?
N1 C5 C6 C7 175.8(3) . . . . ?
C3 C2 C7 C6 1.1(6) . . . . ?
C1 C2 C7 C6 178.3(3) . . . . ?
C5 C6 C7 C2 1.3(6) . . . . ?
N1 C8 C9 N2 -0.6(4) . . . . ?
N2 C10 C11 N4 -66.8(5) . . . . ?
N1 C10 C11 N4 113.3(4) . . . . ?
N2 C10 C11 N3 117.1(3) . . . . ?
N1 C10 C11 N3 -62.8(4) . . . . ?
N4 C12 C13 N3 -0.8(4) . . . . ?
C19 C14 C15 C16 0.5(6) . . . . ?
N3 C14 C15 C16 179.6(3) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C15 C16 C17 C18 -1.6(6) . . . . ?
C15 C16 C17 C20 177.0(4) . . . . ?
C16 C17 C18 C19 1.6(6) . . . . ?
C20 C17 C18 C19 -177.1(4) . . . . ?
C15 C14 C19 C18 -0.6(6) . . . . ?
N3 C14 C19 C18 -179.7(3) . . . . ?
C17 C18 C19 C14 -0.5(6) . . . . ?
C18 C17 C20 O4 -15.0(6) . . . . ?
C16 C17 C20 O4 166.4(4) . . . . ?
C18 C17 C20 O3 162.2(4) . . . . ?
C16 C17 C20 O3 -16.4(6) . . . . ?
N2 C10 N1 C8 0.1(4) . . . . ?
C11 C10 N1 C8 -180.0(3) . . . . ?
N2 C10 N1 C5 -173.2(3) . . . . ?
C11 C10 N1 C5 6.8(5) . . . . ?
C9 C8 N1 C10 0.3(4) . . . . ?
C9 C8 N1 C5 173.6(3) . . . . ?
C6 C5 N1 C10 -51.5(5) . . . . ?
C4 C5 N1 C10 126.8(4) . . . . ?
C6 C5 N1 C8 136.4(4) . . . . ?
C4 C5 N1 C8 -45.3(5) . . . . ?
N1 C10 N2 C9 -0.5(4) . . . . ?
C11 C10 N2 C9 179.6(3) . . . . ?
N1 C10 N2 Cd1 165.0(2) . . . 4_565 ?
C11 C10 N2 Cd1 -14.9(5) . . . 4_565 ?
C8 C9 N2 C10 0.7(4) . . . . ?
C8 C9 N2 Cd1 -167.2(3) . . . 4_565 ?
N4 C11 N3 C13 0.3(4) . . . . ?
C10 C11 N3 C13 176.9(3) . . . . ?
N4 C11 N3 C14 -176.8(3) . . . . ?
C10 C11 N3 C14 -0.2(5) . . . . ?
C12 C13 N3 C11 0.4(4) . . . . ?
C12 C13 N3 C14 177.5(3) . . . . ?
C19 C14 N3 C11 132.0(4) . . . . ?
C15 C14 N3 C11 -47.1(5) . . . . ?
C19 C14 N3 C13 -44.5(5) . . . . ?
C15 C14 N3 C13 136.4(4) . . . . ?
N3 C11 N4 C12 -0.8(3) . . . . ?
C10 C11 N4 C12 -177.3(3) . . . . ?
N3 C11 N4 Cd1 162.1(2) . . . 2_655 ?
C10 C11 N4 Cd1 -14.4(4) . . . 2_655 ?
C13 C12 N4 C11 1.0(4) . . . . ?
C13 C12 N4 Cd1 -164.2(2) . . . 2_655 ?
O2 C1 O1 Cd1 -5.5(4) . . . . ?
C2 C1 O1 Cd1 173.8(3) . . . . ?
O1 C1 O2 Cd1 5.8(5) . . . . ?
C2 C1 O2 Cd1 -173.4(3) . . . . ?
O3 C20 O4 Cd1 -4.3(6) . . . 3_756 ?
C17 C20 O4 Cd1 172.7(3) . . . 3_756 ?

_refine_diff_density_max         1.638
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.140

_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
_database_code_depnum_ccdc_archive 'CCDC 1998617'
loop_
_audit_author_name
_audit_author_address
'Wang Jun'
;Yancheng teacher university
China
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H12 N4 O4 Zn'
_chemical_formula_sum            'C20 H12 N4 O4 Zn'
_chemical_formula_weight         437.73
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   32.2321(19)
_cell_length_b                   32.2321(19)
_cell_length_c                   14.2264(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12800(2)
_cell_formula_units_Z            18
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      25.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_F_000             3996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.887
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44128
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.955
_diffrn_reflns_theta_max         27.592
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6598
_reflns_number_gt                4276
_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       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_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)+(0.04P)²+1.66P] 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         6557
_refine_ls_number_parameters     262
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.002
_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 0.06054(8) 0.52657(9) 0.20812(17) 0.0507(6) Uani 1 1 d . . . . .
C2 C 0.09192(8) 0.50802(8) 0.24472(17) 0.0514(6) Uani 1 1 d . . . . .
C3 C 0.09146(8) 0.46945(8) 0.19970(16) 0.0500(6) Uani 1 1 d . . . . .
H3 H 0.072140 0.455755 0.147228 0.060 Uiso 1 1 calc R U . . .
C4 C 0.11945(8) 0.45160(8) 0.23259(16) 0.0500(6) Uani 1 1 d . . . . .
H4 H 0.119427 0.426084 0.202043 0.060 Uiso 1 1 calc R U . . .
C5 C 0.14775(8) 0.47172(8) 0.31144(16) 0.0517(6) Uani 1 1 d . . . . .
C6 C 0.14812(9) 0.51011(8) 0.35695(18) 0.0595(7) Uani 1 1 d . . . . .
H6 H 0.167087 0.523574 0.409929 0.071 Uiso 1 1 calc R U . . .
C7 C 0.12035(9) 0.52796(8) 0.32319(18) 0.0584(7) Uani 1 1 d . . . . .
H7 H 0.120643 0.553705 0.353332 0.070 Uiso 1 1 calc R U . . .
C8 C 0.22504(8) 0.48011(8) 0.36025(17) 0.0558(7) Uani 1 1 d . . . . .
H8 H 0.244910 0.512557 0.347895 0.067 Uiso 1 1 calc R U . . .
C9 C 0.23784(8) 0.44924(8) 0.39555(16) 0.0530(6) Uani 1 1 d . . . . .
H9 H 0.268693 0.457365 0.413873 0.064 Uiso 1 1 calc R U . . .
C10 C 0.16187(8) 0.40791(8) 0.37138(15) 0.0430(5) Uani 1 1 d . . . . .
C11 C 0.11230(7) 0.36971(8) 0.36300(15) 0.0434(5) Uani 1 1 d . . . . .
C12 C 0.04622(8) 0.31030(8) 0.30839(16) 0.0469(6) Uani 1 1 d . . . . .
H12 H 0.025171 0.284768 0.270828 0.056 Uiso 1 1 calc R U . . .
C13 C 0.03360(8) 0.32800(8) 0.37816(16) 0.0494(6) Uani 1 1 d . . . . .
H13 H 0.002610 0.316980 0.399896 0.059 Uiso 1 1 calc R U . . .
C14 C 0.07731(8) 0.39396(8) 0.49290(16) 0.0519(6) Uani 1 1 d . . . . .
C15 C 0.10345(9) 0.39489(8) 0.57073(16) 0.0553(6) Uani 1 1 d . . . . .
H15 H 0.122155 0.380396 0.568062 0.066 Uiso 1 1 calc R U . . .
C16 C 0.10193(9) 0.41727(8) 0.65252(18) 0.0632(7) Uani 1 1 d . . . . .
H16 H 0.120195 0.418351 0.704064 0.076 Uiso 1 1 calc R U . . .
C17 C 0.07350(9) 0.43800(9) 0.65826(17) 0.0629(7) Uani 1 1 d D . . . .
C18 C 0.04720(9) 0.43689(9) 0.5804(2) 0.0663(8) Uani 1 1 d . . . . .
H18 H 0.028136 0.450970 0.583673 0.080 Uiso 1 1 calc R U . . .
C19 C 0.04889(9) 0.41489(9) 0.49689(19) 0.0663(7) Uani 1 1 d . . . . .
H19 H 0.031177 0.414329 0.444809 0.080 Uiso 1 1 calc R U . . .
C20 C 0.07000(9) 0.45416(9) 0.75723(15) 0.0642(7) Uani 1 1 d D . . . .
N1 N 0.17639(7) 0.45337(7) 0.34646(13) 0.0514(5) Uani 1 1 d . . . . .
N2 N 0.19911(6) 0.40473(6) 0.40030(12) 0.0459(5) Uani 1 1 d . . . . .
N3 N 0.07521(6) 0.36631(6) 0.41363(12) 0.0477(5) Uani 1 1 d . . . . .
N4 N 0.09572(6) 0.33531(6) 0.29868(12) 0.0431(4) Uani 1 1 d . . . . .
O1 O 0.02722(5) 0.49916(6) 0.15366(10) 0.0494(4) Uani 1 1 d . . . . .
O2 O 0.06752(6) 0.56654(6) 0.23366(12) 0.0579(4) Uani 1 1 d . . . . .
O3 O 0.04308(6) 0.46352(6) 0.76818(12) 0.0613(5) Uani 1 1 d . . . . .
O4 O 0.09839(6) 0.45688(6) 0.82349(12) 0.0659(5) Uani 1 1 d D . . . .
Zn1 Zn -0.01728(2) 0.52023(2) 0.12839(2) 0.04190(10) 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 O2 1.246(3) . ?
C1 O1 1.259(3) . ?
C1 C2 1.502(3) . ?
C2 C7 1.382(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.372(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(3) . ?
C5 N1 1.413(3) . ?
C6 C7 1.370(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.350(3) . ?
C8 N1 1.374(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.353(3) . ?
C9 H9 0.9300 . ?
C10 N2 1.321(3) . ?
C10 N1 1.344(3) . ?
C10 C11 1.454(3) . ?
C11 N4 1.327(3) . ?
C11 N3 1.353(3) . ?
C12 C13 1.307(3) . ?
C12 N4 1.389(3) . ?
C12 H12 0.9300 . ?
C13 N3 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(3) . ?
C14 C19 1.384(3) . ?
C14 N3 1.418(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(4) . ?
C17 C20 1.525(2) . ?
C18 C19 1.398(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O3 1.063(3) . ?
C20 O4 1.2859(10) . ?
N2 Zn1 2.0291(18) 6_455 ?
N4 Zn1 1.9983(17) 15 ?
O1 Zn1 1.9031(15) . ?
O3 Zn1 1.8885(16) 10_566 ?

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 123.7(2) . . ?
O2 C1 C2 120.1(2) . . ?
O1 C1 C2 116.2(2) . . ?
C7 C2 C3 119.7(2) . . ?
C7 C2 C1 121.1(2) . . ?
C3 C2 C1 119.2(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 N1 120.3(2) . . ?
C6 C5 N1 119.4(2) . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C9 C8 N1 105.3(2) . . ?
C9 C8 H8 127.3 . . ?
N1 C8 H8 127.3 . . ?
C8 C9 N2 109.9(2) . . ?
C8 C9 H9 125.1 . . ?
N2 C9 H9 125.1 . . ?
N2 C10 N1 109.40(18) . . ?
N2 C10 C11 128.0(2) . . ?
N1 C10 C11 122.5(2) . . ?
N4 C11 N3 109.22(18) . . ?
N4 C11 C10 125.25(19) . . ?
N3 C11 C10 125.26(19) . . ?
C13 C12 N4 109.89(19) . . ?
C13 C12 H12 125.1 . . ?
N4 C12 H12 125.1 . . ?
C12 C13 N3 107.0(2) . . ?
C12 C13 H13 126.5 . . ?
N3 C13 H13 126.5 . . ?
C15 C14 C19 120.1(2) . . ?
C15 C14 N3 119.2(2) . . ?
C19 C14 N3 120.2(2) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.1(2) . . ?
C16 C17 C20 113.6(3) . . ?
C18 C17 C20 126.8(2) . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 119.0(3) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
O3 C20 O4 121.8(2) . . ?
O3 C20 C17 116.3(2) . . ?
O4 C20 C17 121.9(3) . . ?
C10 N1 C8 108.22(19) . . ?
C10 N1 C5 127.23(19) . . ?
C8 N1 C5 124.55(19) . . ?
C10 N2 C9 107.14(19) . . ?
C10 N2 Zn1 131.90(15) . 6_455 ?
C9 N2 Zn1 120.33(15) . 6_455 ?
C11 N3 C13 107.49(18) . . ?
C11 N3 C14 127.60(18) . . ?
C13 N3 C14 124.78(18) . . ?
C11 N4 C12 106.40(18) . . ?
C11 N4 Zn1 131.71(14) . 15 ?
C12 N4 Zn1 121.85(14) . 15 ?
C1 O1 Zn1 113.36(15) . . ?
C20 O3 Zn1 136.72(19) . 10_566 ?
O3 Zn1 O1 117.82(8) 10_566 . ?
O3 Zn1 N4 106.07(8) 10_566 14_455 ?
O1 Zn1 N4 117.40(6) . 14_455 ?
O3 Zn1 N2 107.80(7) 10_566 8_554 ?
O1 Zn1 N2 101.11(7) . 8_554 ?
N4 Zn1 N2 105.50(7) 14_455 8_554 ?

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
O2 C1 C2 C7 16.5(4) . . . . ?
O1 C1 C2 C7 -161.8(2) . . . . ?
O2 C1 C2 C3 -164.8(2) . . . . ?
O1 C1 C2 C3 16.9(3) . . . . ?
C7 C2 C3 C4 -0.6(4) . . . . ?
C1 C2 C3 C4 -179.3(2) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C3 C4 C5 N1 179.4(2) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
N1 C5 C6 C7 -180.0(2) . . . . ?
C5 C6 C7 C2 0.3(4) . . . . ?
C3 C2 C7 C6 0.1(4) . . . . ?
C1 C2 C7 C6 178.7(2) . . . . ?
N1 C8 C9 N2 2.2(3) . . . . ?
N2 C10 C11 N4 -71.5(3) . . . . ?
N1 C10 C11 N4 106.4(3) . . . . ?
N2 C10 C11 N3 115.1(3) . . . . ?
N1 C10 C11 N3 -66.9(3) . . . . ?
N4 C12 C13 N3 1.8(3) . . . . ?
C19 C14 C15 C16 -0.9(4) . . . . ?
N3 C14 C15 C16 -173.0(2) . . . . ?
C14 C15 C16 C17 1.5(4) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C15 C16 C17 C20 171.1(2) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C20 C17 C18 C19 -170.7(2) . . . . ?
C15 C14 C19 C18 0.1(4) . . . . ?
N3 C14 C19 C18 172.1(2) . . . . ?
C17 C18 C19 C14 0.1(4) . . . . ?
C16 C17 C20 O3 -167.6(3) . . . . ?
C18 C17 C20 O3 4.0(4) . . . . ?
C16 C17 C20 O4 13.2(4) . . . . ?
C18 C17 C20 O4 -175.2(3) . . . . ?
N2 C10 N1 C8 0.0(3) . . . . ?
C11 C10 N1 C8 -178.2(2) . . . . ?
N2 C10 N1 C5 179.7(2) . . . . ?
C11 C10 N1 C5 1.4(3) . . . . ?
C9 C8 N1 C10 -1.3(3) . . . . ?
C9 C8 N1 C5 179.0(2) . . . . ?
C4 C5 N1 C10 -55.3(3) . . . . ?
C6 C5 N1 C10 124.5(3) . . . . ?
C4 C5 N1 C8 124.3(3) . . . . ?
C6 C5 N1 C8 -55.8(3) . . . . ?
N1 C10 N2 C9 1.3(3) . . . . ?
C11 C10 N2 C9 179.5(2) . . . . ?
N1 C10 N2 Zn1 171.96(14) . . . 6_455 ?
C11 C10 N2 Zn1 -9.9(3) . . . 6_455 ?
C8 C9 N2 C10 -2.2(3) . . . . ?
C8 C9 N2 Zn1 -174.15(16) . . . 6_455 ?
N4 C11 N3 C13 -0.4(3) . . . . ?
C10 C11 N3 C13 173.8(2) . . . . ?
N4 C11 N3 C14 175.5(2) . . . . ?
C10 C11 N3 C14 -10.3(4) . . . . ?
C12 C13 N3 C11 -0.9(3) . . . . ?
C12 C13 N3 C14 -177.0(2) . . . . ?
C15 C14 N3 C11 -56.9(3) . . . . ?
C19 C14 N3 C11 131.0(3) . . . . ?
C15 C14 N3 C13 118.3(3) . . . . ?
C19 C14 N3 C13 -53.8(3) . . . . ?
N3 C11 N4 C12 1.5(2) . . . . ?
C10 C11 N4 C12 -172.7(2) . . . . ?
N3 C11 N4 Zn1 -176.14(15) . . . 15 ?
C10 C11 N4 Zn1 9.6(3) . . . 15 ?
C13 C12 N4 C11 -2.1(3) . . . . ?
C13 C12 N4 Zn1 175.81(15) . . . 15 ?
O2 C1 O1 Zn1 -8.7(3) . . . . ?
C2 C1 O1 Zn1 169.56(16) . . . . ?
O4 C20 O3 Zn1 -7.9(5) . . . 10_566 ?
C17 C20 O3 Zn1 172.87(16) . . . 10_566 ?

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_sx
_database_code_depnum_ccdc_archive 'CCDC 1997709'
loop_
_audit_author_name
_audit_author_address
'Wang Jun'
;Yancheng teacher university
China
;
_audit_update_record             
;
2020-04-18 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H43 Cd4 Cl2 N13 O13'
_chemical_formula_sum            'C63 H43 Cd4 Cl2 N13 O13'
_chemical_formula_weight         1710.65

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/6'
'y, -x+y, z+5/6'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'

_cell_length_a                   16.2489(13)
_cell_length_b                   16.2489(13)
_cell_length_c                   45.5303(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10411(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3762
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      25.54

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             5052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.355
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            131929
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0062
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         2.844
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_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             12230
_reflns_number_gt                12080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_max     0.999
_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.
 
 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       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_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)+(0.09P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12230
_refine_ls_number_parameters     853
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_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 -0.1558(5) 0.2500(5) 0.29228(16) 0.0418(18) Uani 1 1 d . . . . .
C2 C -0.1168(5) 0.2189(6) 0.31723(18) 0.0432(17) Uani 1 1 d . . . . .
C3 C -0.0658(5) 0.2803(5) 0.34008(17) 0.0390(16) Uani 1 1 d . . . . .
H3 H -0.061950 0.339239 0.341200 0.047 Uiso 1 1 calc R U . . .
C4 C -0.0207(5) 0.2557(5) 0.36112(17) 0.0401(16) Uani 1 1 d . . . . .
H4 H 0.008751 0.295782 0.377012 0.048 Uiso 1 1 calc R U . . .
C5 C -0.0194(5) 0.1731(5) 0.35864(17) 0.0434(18) Uani 1 1 d . . . . .
C6 C -0.0679(6) 0.1081(5) 0.33543(17) 0.0447(19) Uani 1 1 d . . . . .
H6 H -0.066378 0.051785 0.334116 0.054 Uiso 1 1 calc R U . . .
C7 C -0.1157(6) 0.1284(5) 0.31544(16) 0.0425(17) Uani 1 1 d . . . . .
H7 H -0.148266 0.085513 0.300415 0.051 Uiso 1 1 calc R U . . .
C8 C 0.1337(6) 0.2237(5) 0.38369(17) 0.0463(19) Uani 1 1 d . . . . .
H8 H 0.166836 0.286241 0.377117 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1656(5) 0.1816(6) 0.40188(17) 0.0435(13) Uani 1 1 d . . . . .
H9 H 0.226654 0.211134 0.409690 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0217(5) 0.0740(6) 0.39217(17) 0.0435(13) Uani 1 1 d . . . . .
C11 C -0.0703(5) -0.0126(5) 0.39051(15) 0.0351(15) Uani 1 1 d . . . . .
C12 C -0.1777(6) -0.1556(5) 0.37963(16) 0.0400(16) Uani 1 1 d . . . . .
H12 H -0.207451 -0.217223 0.372289 0.048 Uiso 1 1 calc R U . . .
C13 C -0.2230(5) -0.1135(6) 0.39544(17) 0.0409(16) Uani 1 1 d . . . . .
H13 H -0.287253 -0.142411 0.400143 0.049 Uiso 1 1 calc R U . . .
C14 C -0.1673(5) 0.0353(6) 0.42079(15) 0.0447(19) Uani 1 1 d . . . . .
C15 C -0.1042(5) 0.0842(5) 0.44438(16) 0.0356(15) Uani 1 1 d . . . . .
H15 H -0.047697 0.083571 0.446749 0.043 Uiso 1 1 calc R U . . .
C16 C -0.1314(5) 0.1342(5) 0.46427(15) 0.0401(17) Uani 1 1 d . . . . .
H16 H -0.089666 0.169362 0.479251 0.048 Uiso 1 1 calc R U . . .
C17 C -0.2144(5) 0.1329(5) 0.46236(17) 0.0445(19) Uani 1 1 d . . . . .
C18 C -0.2774(5) 0.0858(6) 0.43882(17) 0.0445(17) Uani 1 1 d . . . . .
H18 H -0.334977 0.084706 0.437097 0.053 Uiso 1 1 calc R U . . .
C19 C -0.2482(6) 0.0398(6) 0.41770(17) 0.052(2) Uani 1 1 d . . . . .
H19 H -0.286146 0.012060 0.401266 0.062 Uiso 1 1 calc R U . . .
C20 C -0.2517(5) 0.1722(5) 0.48593(17) 0.0435(19) Uani 1 1 d . . . . .
C21 C 0.1239(5) 0.1615(6) 0.50289(19) 0.0448(18) Uani 1 1 d . . . . .
C22 C 0.1444(5) 0.2581(6) 0.49412(17) 0.0450(18) Uani 1 1 d . . . . .
C23 C 0.1348(5) 0.2784(6) 0.46689(19) 0.050(2) Uani 1 1 d . . . . .
H23 H 0.103591 0.228616 0.453656 0.060 Uiso 1 1 calc R U . . .
C24 C 0.1680(5) 0.3676(5) 0.45721(17) 0.0390(16) Uani 1 1 d . . . . .
H24 H 0.160860 0.379784 0.437692 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2152(5) 0.4442(5) 0.47822(18) 0.0386(16) Uani 1 1 d . . . . .
C26 C 0.2246(6) 0.4261(6) 0.50599(18) 0.0447(18) Uani 1 1 d . . . . .
H26 H 0.255521 0.475595 0.519357 0.054 Uiso 1 1 calc R U . . .
C27 C 0.1876(5) 0.3318(6) 0.51499(19) 0.0477(19) Uani 1 1 d . . . . .
H27 H 0.191510 0.317861 0.534570 0.057 Uiso 1 1 calc R U . . .
C28 C 0.2526(5) 0.6137(5) 0.47995(18) 0.0384(16) Uani 1 1 d . . . . .
H28 H 0.218654 0.611925 0.496630 0.046 Uiso 1 1 calc R U . . .
C29 C 0.3095(5) 0.6938(5) 0.46122(16) 0.0387(16) Uani 1 1 d . . . . .
H29 H 0.316786 0.754003 0.463336 0.046 Uiso 1 1 calc R U . . .
C30 C 0.3208(5) 0.5758(5) 0.44444(16) 0.0379(16) Uani 1 1 d . . . . .
C31 C 0.3457(5) 0.5161(5) 0.42524(16) 0.0361(15) Uani 1 1 d . . . . .
C32 C 0.3540(5) 0.4358(5) 0.38920(16) 0.0354(15) Uani 1 1 d . . . . .
H32 H 0.347412 0.409829 0.370560 0.042 Uiso 1 1 calc R U . . .
C33 C 0.3969(5) 0.4209(5) 0.41186(17) 0.0367(15) Uani 1 1 d . . . . .
H33 H 0.426323 0.384328 0.411966 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4315(5) 0.4750(6) 0.46305(16) 0.0396(16) Uani 1 1 d . . . . .
C35 C 0.4071(5) 0.3925(5) 0.47855(18) 0.0427(17) Uani 1 1 d . . . . .
H35 H 0.359810 0.333845 0.471656 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4549(6) 0.3990(5) 0.50469(17) 0.0426(17) Uani 1 1 d . . . . .
H36 H 0.437895 0.344071 0.515401 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5284(5) 0.4871(5) 0.51530(17) 0.0414(17) Uani 1 1 d . . . . .
C38 C 0.5499(5) 0.5684(5) 0.50016(17) 0.0362(15) Uani 1 1 d . . . . .
H38 H 0.595900 0.626622 0.507687 0.043 Uiso 1 1 calc R U . . .
C39 C 0.5042(5) 0.5666(5) 0.47334(15) 0.0376(16) Uani 1 1 d . . . . .
H39 H 0.520510 0.621962 0.462943 0.045 Uiso 1 1 calc R U . . .
C40 C 0.5826(5) 0.4830(5) 0.54066(15) 0.0344(15) Uani 1 1 d . . . . .
C41 C 0.1283(7) -0.0334(6) 0.6032(2) 0.057(3) Uani 1 1 d . . . . .
C42 C 0.1530(5) -0.1080(6) 0.6117(2) 0.0448(17) Uani 1 1 d . . . . .
C43 C 0.2015(7) -0.1409(6) 0.5942(2) 0.053(2) Uani 1 1 d . . . . .
H43 H 0.211811 -0.123746 0.574527 0.064 Uiso 1 1 calc R U . . .
C44 C 0.2337(5) -0.1970(5) 0.60515(15) 0.0373(16) Uani 1 1 d . . . . .
H44 H 0.264828 -0.218137 0.592746 0.045 Uiso 1 1 calc R U . . .
C45 C 0.2208(5) -0.2246(5) 0.63547(15) 0.0338(14) Uani 1 1 d . . . . .
C46 C 0.1647(5) -0.2017(5) 0.65321(16) 0.0378(15) Uani 1 1 d . . . . .
H46 H 0.147224 -0.225901 0.672119 0.045 Uiso 1 1 calc R U . . .
C47 C 0.1359(5) -0.1400(5) 0.64098(19) 0.0436(17) Uani 1 1 d . . . . .
H47 H 0.103711 -0.119295 0.653050 0.052 Uiso 1 1 calc R U . . .
C48 C 0.2481(5) -0.3613(5) 0.63609(16) 0.0359(15) Uani 1 1 d . . . . .
H48 H 0.211363 -0.394699 0.619984 0.043 Uiso 1 1 calc R U . . .
C49 C 0.3005(6) -0.3859(6) 0.65340(18) 0.0459(18) Uani 1 1 d . . . . .
H49 H 0.309153 -0.437860 0.650727 0.055 Uiso 1 1 calc R U . . .
C50 C 0.3154(5) -0.2538(5) 0.67120(16) 0.0343(15) Uani 1 1 d . . . . .
C51 C 0.3404(5) -0.1705(5) 0.68848(18) 0.0425(18) Uani 1 1 d . . . . .
C52 C 0.3480(5) -0.0825(5) 0.72623(16) 0.0367(15) Uani 1 1 d . . . . .
H52 H 0.342611 -0.063106 0.745002 0.044 Uiso 1 1 calc R U . . .
C53 C 0.3943(5) -0.0225(5) 0.70192(16) 0.0428(18) Uani 1 1 d . . . . .
H53 H 0.424958 0.043508 0.702069 0.051 Uiso 1 1 calc R U . . .
C54 C 0.4288(5) -0.0420(5) 0.65220(18) 0.0415(17) Uani 1 1 d . . . . .
C55 C 0.4983(5) -0.0568(5) 0.64015(17) 0.0371(16) Uani 1 1 d . . . . .
H55 H 0.515414 -0.096152 0.649994 0.044 Uiso 1 1 calc R U . . .
C56 C 0.5449(6) -0.0143(6) 0.61331(18) 0.0435(17) Uani 1 1 d . . . . .
H56 H 0.589867 -0.027952 0.605746 0.052 Uiso 1 1 calc R U . . .
C57 C 0.5238(5) 0.0479(5) 0.59810(17) 0.0368(15) Uani 1 1 d . . . . .
C58 C 0.4508(5) 0.0608(5) 0.61133(17) 0.0390(16) Uani 1 1 d . . . . .
H58 H 0.435426 0.103084 0.602599 0.047 Uiso 1 1 calc R U . . .
C59 C 0.4019(5) 0.0130(5) 0.63660(16) 0.0398(16) Uani 1 1 d . . . . .
H59 H 0.350466 0.018435 0.642981 0.048 Uiso 1 1 calc R U . . .
C60 C 0.5799(5) 0.1048(6) 0.57245(18) 0.0428(18) Uani 1 1 d . . . . .
C61 C 0.1733(6) -0.1136(6) 0.49141(19) 0.0486(19) Uani 1 1 d . . . . .
H61 H 0.139770 -0.158893 0.505777 0.058 Uiso 1 1 calc R U . . .
C62 C 0.2331(7) -0.1284(7) 0.4391(2) 0.067(3) Uani 1 1 d . . . . .
H62A H 0.168652 -0.146892 0.434228 0.100 Uiso 1 1 calc R U . . .
H62B H 0.245998 -0.177595 0.433203 0.100 Uiso 1 1 calc R U . . .
H62C H 0.275542 -0.070548 0.429000 0.100 Uiso 1 1 calc R U . . .
C63 C 0.3350(6) -0.0954(7) 0.4860(2) 0.061(2) Uani 1 1 d . . . . .
H63A H 0.379763 -0.088235 0.471026 0.092 Uiso 1 1 calc R U . . .
H63B H 0.322712 -0.147978 0.498421 0.092 Uiso 1 1 calc R U . . .
H63C H 0.360680 -0.038329 0.497496 0.092 Uiso 1 1 calc R U . . .
Cd1 Cd 0.12938(4) 0.01950(4) 0.44585(2) 0.04561(16) Uani 1 1 d . . . . .
Cd2 Cd 0.15619(4) 0.01396(4) 0.53025(2) 0.04621(16) Uani 1 1 d . . . . .
Cd3 Cd 0.69959(3) 0.47317(3) 0.58035(2) 0.03495(14) Uani 1 1 d . . . . .
Cd4 Cd 0.46710(3) -0.30282(3) 0.70101(2) 0.03540(14) Uani 1 1 d . . . . .
Cl1 Cl 0.28757(18) 0.15223(17) 0.45847(6) 0.0638(6) Uani 1 1 d . . . . .
Cl2 Cl 0.3322(2) 0.0914(2) 0.52165(7) 0.0790(8) Uani 1 1 d . . . . .
N1 N 0.0403(4) 0.1548(4) 0.37644(14) 0.0383(14) Uani 1 1 d . . . . .
N2 N 0.1004(4) 0.0936(5) 0.40744(14) 0.0392(13) Uani 1 1 d . . . . .
N3 N -0.0849(5) -0.0912(4) 0.37712(13) 0.0413(15) Uani 1 1 d . . . . .
N4 N -0.1535(4) -0.0213(4) 0.40253(15) 0.0391(14) Uani 1 1 d . . . . .
N5 N 0.2598(4) 0.5418(4) 0.46768(13) 0.0342(13) Uani 1 1 d . . . . .
N6 N 0.3502(5) 0.6685(4) 0.44034(14) 0.0466(17) Uani 1 1 d . . . . .
N7 N 0.3201(4) 0.4969(4) 0.39775(12) 0.0354(13) Uani 1 1 d . . . . .
N8 N 0.3887(4) 0.4709(4) 0.43517(14) 0.0404(14) Uani 1 1 d . . . . .
N9 N 0.2600(4) -0.2778(4) 0.64701(14) 0.0421(15) Uani 1 1 d . . . . .
N10 N 0.3384(4) -0.3199(4) 0.67556(14) 0.0387(13) Uani 1 1 d . . . . .
N11 N 0.3121(4) -0.1753(4) 0.71687(14) 0.0392(14) Uani 1 1 d . . . . .
N12 N 0.3867(4) -0.0767(4) 0.67860(13) 0.0367(13) Uani 1 1 d . . . . .
N13 N 0.2478(5) -0.1127(5) 0.47244(17) 0.0553(18) Uani 1 1 d . . . . .
O1 O -0.2039(5) 0.1922(5) 0.27326(14) 0.0653(19) Uani 1 1 d . . . . .
O2 O -0.1401(4) 0.3314(3) 0.29163(11) 0.0390(11) Uani 1 1 d . . . . .
O3 O -0.3329(4) 0.1482(4) 0.48845(12) 0.0419(12) Uani 1 1 d . . . . .
O4 O -0.1861(4) 0.2225(4) 0.50572(11) 0.0400(11) Uani 1 1 d . . . . .
O5 O 0.0818(4) 0.0933(4) 0.48327(14) 0.0555(15) Uani 1 1 d . . . . .
O6 O 0.1637(4) 0.1507(4) 0.52646(13) 0.0480(13) Uani 1 1 d . . . . .
O7 O 0.5591(3) 0.4076(3) 0.55438(12) 0.0406(11) Uani 1 1 d . . . . .
O8 O 0.6582(3) 0.5614(3) 0.54706(11) 0.0363(11) Uani 1 1 d . . . . .
O9 O 0.1816(4) 0.0192(4) 0.57930(14) 0.0514(14) Uani 1 1 d . . . . .
O10 O 0.0732(5) -0.0239(4) 0.61711(14) 0.0548(15) Uani 1 1 d . . . . .
O11 O 0.5617(4) 0.1631(3) 0.56192(12) 0.0409(12) Uani 1 1 d . . . . .
O12 O 0.6478(3) 0.0947(3) 0.56544(12) 0.0388(11) Uani 1 1 d . . . . .
O13 O 0.1618(4) -0.0441(4) 0.48531(13) 0.0471(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
C1 O2 1.215(10) . ?
C1 O1 1.228(9) . ?
C1 C2 1.506(12) . ?
C1 Cd3 2.679(8) 5_564 ?
C2 C3 1.392(11) . ?
C2 C7 1.482(12) . ?
C3 C4 1.380(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(11) . ?
C4 H4 0.9300 . ?
C5 N1 1.406(10) . ?
C5 C6 1.421(11) . ?
C6 C7 1.340(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.332(13) . ?
C8 N1 1.403(9) . ?
C8 H8 0.9300 . ?
C9 N2 1.310(10) . ?
C9 H9 0.9300 . ?
C10 N2 1.346(10) . ?
C10 N1 1.390(10) . ?
C10 C11 1.455(10) . ?
C11 N3 1.326(10) . ?
C11 N4 1.399(9) . ?
C12 N3 1.343(10) . ?
C12 C13 1.424(12) . ?
C12 H12 0.9300 . ?
C13 N4 1.390(10) . ?
C13 H13 0.9300 . ?
C14 N4 1.339(11) . ?
C14 C19 1.361(13) . ?
C14 C15 1.421(10) . ?
C15 C16 1.427(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.340(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.414(11) . ?
C17 C20 1.522(12) . ?
C18 C19 1.436(13) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O3 1.179(10) . ?
C20 O4 1.321(9) . ?
C20 Cd4 2.686(8) 3_564 ?
C21 O5 1.318(11) . ?
C21 O6 1.309(11) . ?
C21 C22 1.488(12) . ?
C22 C23 1.312(13) . ?
C22 C27 1.410(12) . ?
C23 C24 1.344(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.448(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.324(12) . ?
C25 N5 1.457(9) . ?
C26 C27 1.398(11) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N5 1.353(10) . ?
C28 C29 1.439(11) . ?
C28 H28 0.9300 . ?
C29 N6 1.335(10) . ?
C29 H29 0.9300 . ?
C30 N6 1.346(10) . ?
C30 N5 1.364(10) . ?
C30 C31 1.504(11) . ?
C31 N7 1.307(10) . ?
C31 N8 1.321(11) . ?
C32 C33 1.334(10) . ?
C32 N7 1.409(10) . ?
C32 H32 0.9300 . ?
C33 N8 1.384(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(12) . ?
C34 N8 1.433(10) . ?
C34 C39 1.439(10) . ?
C35 C36 1.395(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.415(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.371(10) . ?
C37 C40 1.473(10) . ?
C38 C39 1.422(10) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 O7 1.253(8) . ?
C40 O8 1.285(9) . ?
C40 Cd3 2.685(7) . ?
C41 O10 1.169(14) . ?
C41 O9 1.388(13) . ?
C41 C42 1.504(12) . ?
C42 C43 1.400(14) . ?
C42 C47 1.409(12) . ?
C43 C44 1.353(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.434(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.401(11) . ?
C45 N9 1.406(10) . ?
C46 C47 1.416(11) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.360(11) . ?
C48 N9 1.365(10) . ?
C48 H48 0.9300 . ?
C49 N10 1.374(10) . ?
C49 H49 0.9300 . ?
C50 N10 1.318(10) . ?
C50 N9 1.350(10) . ?
C50 C51 1.437(11) . ?
C51 N11 1.361(10) . ?
C51 N12 1.394(10) . ?
C52 N11 1.384(9) . ?
C52 C53 1.417(11) . ?
C52 H52 0.9300 . ?
C53 N12 1.345(10) . ?
C53 H53 0.9300 . ?
C54 N12 1.358(10) . ?
C54 C55 1.380(11) . ?
C54 C59 1.373(12) . ?
C55 C56 1.421(10) . ?
C55 H55 0.9300 . ?
C56 C57 1.402(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.435(11) . ?
C57 C60 1.486(12) . ?
C58 C59 1.393(11) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 O11 1.223(10) . ?
C60 O12 1.235(10) . ?
C60 Cd4 2.628(9) 3_664 ?
C61 O13 1.265(10) . ?
C61 N13 1.481(11) . ?
C61 H61 0.9300 . ?
C62 N13 1.539(11) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 N13 1.438(13) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
Cd1 O10 2.263(6) 3_554 ?
Cd1 O13 2.262(6) . ?
Cd1 N2 2.301(6) . ?
Cd1 O5 2.422(7) . ?
Cd1 Cl1 2.459(2) . ?
Cd2 O6 2.170(6) . ?
Cd2 N3 2.232(7) 2 ?
Cd2 O9 2.265(6) . ?
Cd2 O13 2.274(6) . ?
Cd2 Cl2 2.513(3) . ?
Cd3 N6 2.230(6) 2_655 ?
Cd3 N11 2.264(6) 3_664 ?
Cd3 O7 2.305(5) . ?
Cd3 O1 2.302(7) 4_665 ?
Cd3 O2 2.375(5) 4_665 ?
Cd3 O8 2.402(5) . ?
Cd4 N7 2.284(6) 4_655 ?
Cd4 N10 2.282(7) . ?
Cd4 O11 2.283(5) 2_545 ?
Cd4 O4 2.354(6) 2_655 ?
Cd4 O12 2.392(5) 2_545 ?
Cd4 O3 2.392(5) 2_655 ?

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 121.5(8) . . ?
O2 C1 C2 119.2(6) . . ?
O1 C1 C2 119.3(8) . . ?
O2 C1 Cd3 62.5(4) . 5_564 ?
O1 C1 Cd3 59.0(4) . 5_564 ?
C2 C1 Cd3 178.3(6) . 5_564 ?
C3 C2 C7 117.0(7) . . ?
C3 C2 C1 121.6(7) . . ?
C7 C2 C1 120.5(7) . . ?
C4 C3 C2 121.6(7) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 120.1(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 121.0(7) . . ?
C4 C5 C6 121.3(7) . . ?
N1 C5 C6 117.1(7) . . ?
C7 C6 C5 119.8(8) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 120.2(7) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C9 C8 N1 106.2(7) . . ?
C9 C8 H8 126.9 . . ?
N1 C8 H8 126.9 . . ?
N2 C9 C8 111.8(7) . . ?
N2 C9 H9 124.1 . . ?
C8 C9 H9 124.1 . . ?
N2 C10 N1 108.1(6) . . ?
N2 C10 C11 130.6(8) . . ?
N1 C10 C11 121.2(7) . . ?
N3 C11 N4 112.5(6) . . ?
N3 C11 C10 123.9(7) . . ?
N4 C11 C10 123.5(7) . . ?
N3 C12 C13 108.5(6) . . ?
N3 C12 H12 125.7 . . ?
C13 C12 H12 125.7 . . ?
N4 C13 C12 107.3(6) . . ?
N4 C13 H13 126.3 . . ?
C12 C13 H13 126.3 . . ?
N4 C14 C19 118.1(7) . . ?
N4 C14 C15 122.1(8) . . ?
C19 C14 C15 119.6(7) . . ?
C14 C15 C16 117.1(7) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
C17 C16 C15 123.1(6) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C18 120.6(7) . . ?
C16 C17 C20 123.8(7) . . ?
C18 C17 C20 115.4(7) . . ?
C17 C18 C19 116.8(7) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
C14 C19 C18 122.6(7) . . ?
C14 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
O3 C20 O4 124.1(7) . . ?
O3 C20 C17 123.0(6) . . ?
O4 C20 C17 111.9(7) . . ?
O3 C20 Cd4 62.9(4) . 3_564 ?
O4 C20 Cd4 61.2(4) . 3_564 ?
C17 C20 Cd4 169.6(6) . 3_564 ?
O5 C21 O6 121.8(8) . . ?
O5 C21 C22 117.0(7) . . ?
O6 C21 C22 119.7(7) . . ?
C23 C22 C27 119.6(8) . . ?
C23 C22 C21 121.8(8) . . ?
C27 C22 C21 118.0(7) . . ?
C22 C23 C24 123.2(8) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C25 117.7(7) . . ?
C23 C24 H24 121.2 . . ?
C25 C24 H24 121.2 . . ?
C26 C25 C24 120.7(7) . . ?
C26 C25 N5 120.4(7) . . ?
C24 C25 N5 118.6(7) . . ?
C25 C26 C27 119.2(8) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C22 119.5(8) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
N5 C28 C29 104.0(6) . . ?
N5 C28 H28 128.0 . . ?
C29 C28 H28 128.0 . . ?
N6 C29 C28 109.7(7) . . ?
N6 C29 H29 125.2 . . ?
C28 C29 H29 125.2 . . ?
N6 C30 N5 109.9(7) . . ?
N6 C30 C31 125.5(7) . . ?
N5 C30 C31 124.4(6) . . ?
N7 C31 N8 112.8(7) . . ?
N7 C31 C30 123.7(7) . . ?
N8 C31 C30 123.2(7) . . ?
C33 C32 N7 109.8(6) . . ?
C33 C32 H32 125.1 . . ?
N7 C32 H32 125.1 . . ?
C32 C33 N8 105.9(6) . . ?
C32 C33 H33 127.1 . . ?
N8 C33 H33 127.1 . . ?
C35 C34 N8 120.6(7) . . ?
C35 C34 C39 121.6(7) . . ?
N8 C34 C39 117.7(7) . . ?
C34 C35 C36 118.8(7) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C37 121.7(7) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 118.8(7) . . ?
C38 C37 C40 124.6(7) . . ?
C36 C37 C40 116.3(6) . . ?
C37 C38 C39 122.3(7) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C34 116.8(7) . . ?
C38 C39 H39 121.6 . . ?
C34 C39 H39 121.6 . . ?
O7 C40 O8 121.9(7) . . ?
O7 C40 C37 122.5(7) . . ?
O8 C40 C37 115.4(6) . . ?
O7 C40 Cd3 59.0(4) . . ?
O8 C40 Cd3 63.4(4) . . ?
C37 C40 Cd3 170.7(5) . . ?
O10 C41 O9 128.8(8) . . ?
O10 C41 C42 119.9(9) . . ?
O9 C41 C42 111.2(10) . . ?
C43 C42 C47 116.1(8) . . ?
C43 C42 C41 126.2(9) . . ?
C47 C42 C41 117.3(8) . . ?
C44 C43 C42 122.1(8) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C43 C44 C45 121.2(8) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C46 C45 N9 120.2(6) . . ?
C46 C45 C44 119.0(7) . . ?
N9 C45 C44 120.8(7) . . ?
C45 C46 C47 116.8(7) . . ?
C45 C46 H46 121.6 . . ?
C47 C46 H46 121.6 . . ?
C42 C47 C46 124.1(8) . . ?
C42 C47 H47 117.9 . . ?
C46 C47 H47 117.9 . . ?
C49 C48 N9 106.4(7) . . ?
C49 C48 H48 126.8 . . ?
N9 C48 H48 126.8 . . ?
C48 C49 N10 107.4(8) . . ?
C48 C49 H49 126.3 . . ?
N10 C49 H49 126.3 . . ?
N10 C50 N9 107.9(7) . . ?
N10 C50 C51 128.5(7) . . ?
N9 C50 C51 123.6(7) . . ?
N11 C51 N12 110.6(7) . . ?
N11 C51 C50 122.5(6) . . ?
N12 C51 C50 126.6(7) . . ?
N11 C52 C53 107.4(6) . . ?
N11 C52 H52 126.3 . . ?
C53 C52 H52 126.3 . . ?
N12 C53 C52 108.8(6) . . ?
N12 C53 H53 125.6 . . ?
C52 C53 H53 125.6 . . ?
N12 C54 C55 124.4(7) . . ?
N12 C54 C59 118.0(7) . . ?
C55 C54 C59 117.5(7) . . ?
C54 C55 C56 122.7(7) . . ?
C54 C55 H55 118.7 . . ?
C56 C55 H55 118.7 . . ?
C57 C56 C55 120.8(8) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 114.5(7) . . ?
C56 C57 C60 122.8(7) . . ?
C58 C57 C60 122.3(7) . . ?
C59 C58 C57 123.2(7) . . ?
C59 C58 H58 118.4 . . ?
C57 C58 H58 118.4 . . ?
C54 C59 C58 120.7(8) . . ?
C54 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
O11 C60 O12 125.5(8) . . ?
O11 C60 C57 118.6(7) . . ?
O12 C60 C57 115.6(8) . . ?
O11 C60 Cd4 60.3(4) . 3_664 ?
O12 C60 Cd4 65.3(4) . 3_664 ?
C57 C60 Cd4 169.3(5) . 3_664 ?
O13 C61 N13 110.4(7) . . ?
O13 C61 H61 124.8 . . ?
N13 C61 H61 124.8 . . ?
N13 C62 H62A 109.5 . . ?
N13 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N13 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N13 C63 H63A 109.5 . . ?
N13 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N13 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O10 Cd1 O13 87.4(2) 3_554 . ?
O10 Cd1 N2 94.6(2) 3_554 . ?
O13 Cd1 N2 176.2(2) . . ?
O10 Cd1 O5 81.9(2) 3_554 . ?
O13 Cd1 O5 82.6(2) . . ?
N2 Cd1 O5 94.4(2) . . ?
O10 Cd1 Cl1 160.62(19) 3_554 . ?
O13 Cd1 Cl1 80.51(15) . . ?
N2 Cd1 Cl1 96.69(17) . . ?
O5 Cd1 Cl1 81.59(15) . . ?
O6 Cd2 N3 104.0(2) . 2 ?
O6 Cd2 O9 97.1(2) . . ?
N3 Cd2 O9 82.4(2) 2 . ?
O6 Cd2 O13 111.1(2) . . ?
N3 Cd2 O13 101.9(2) 2 . ?
O9 Cd2 O13 149.2(2) . . ?
O6 Cd2 Cl2 90.42(17) . . ?
N3 Cd2 Cl2 164.27(17) 2 . ?
O9 Cd2 Cl2 89.68(16) . . ?
O13 Cd2 Cl2 78.24(16) . . ?
N6 Cd3 N11 106.2(3) 2_655 3_664 ?
N6 Cd3 O7 102.1(2) 2_655 . ?
N11 Cd3 O7 111.2(2) 3_664 . ?
N6 Cd3 O1 104.0(3) 2_655 4_665 ?
N11 Cd3 O1 83.7(2) 3_664 4_665 ?
O7 Cd3 O1 144.7(2) . 4_665 ?
N6 Cd3 O2 85.2(2) 2_655 4_665 ?
N11 Cd3 O2 137.9(2) 3_664 4_665 ?
O7 Cd3 O2 105.39(19) . 4_665 ?
O1 Cd3 O2 54.2(2) 4_665 4_665 ?
N6 Cd3 O8 158.2(2) 2_655 . ?
N11 Cd3 O8 85.9(2) 3_664 . ?
O7 Cd3 O8 56.22(16) . . ?
O1 Cd3 O8 95.1(2) 4_665 . ?
O2 Cd3 O8 97.95(17) 4_665 . ?
N6 Cd3 C1 95.4(2) 2_655 4_665 ?
N11 Cd3 C1 110.9(2) 3_664 4_665 ?
O7 Cd3 C1 127.1(2) . 4_665 ?
O1 Cd3 C1 27.2(2) 4_665 4_665 ?
O2 Cd3 C1 27.0(2) 4_665 4_665 ?
O8 Cd3 C1 97.0(2) . 4_665 ?
N6 Cd3 C40 129.9(3) 2_655 . ?
N11 Cd3 C40 97.9(2) 3_664 . ?
O7 Cd3 C40 27.77(19) . . ?
O1 Cd3 C40 122.1(3) 4_665 . ?
O2 Cd3 C40 105.24(19) 4_665 . ?
O8 Cd3 C40 28.57(19) . . ?
C1 Cd3 C40 116.1(2) 4_665 . ?
N7 Cd4 N10 102.8(2) 4_655 . ?
N7 Cd4 O11 108.6(2) 4_655 2_545 ?
N10 Cd4 O11 100.8(2) . 2_545 ?
N7 Cd4 O4 83.0(2) 4_655 2_655 ?
N10 Cd4 O4 100.5(2) . 2_655 ?
O11 Cd4 O4 152.80(18) 2_545 2_655 ?
N7 Cd4 O12 90.89(19) 4_655 2_545 ?
N10 Cd4 O12 155.9(2) . 2_545 ?
O11 Cd4 O12 55.64(19) 2_545 2_545 ?
O4 Cd4 O12 100.86(18) 2_655 2_545 ?
N7 Cd4 O3 138.4(2) 4_655 2_655 ?
N10 Cd4 O3 85.7(2) . 2_655 ?
O11 Cd4 O3 109.57(19) 2_545 2_655 ?
O4 Cd4 O3 55.50(17) 2_655 2_655 ?
O12 Cd4 O3 97.15(18) 2_545 2_655 ?
N7 Cd4 C60 99.9(2) 4_655 2_545 ?
N10 Cd4 C60 128.4(2) . 2_545 ?
O11 Cd4 C60 27.7(2) 2_545 2_545 ?
O4 Cd4 C60 128.0(2) 2_655 2_545 ?
O12 Cd4 C60 28.0(2) 2_545 2_545 ?
O3 Cd4 C60 106.2(2) 2_655 2_545 ?
N7 Cd4 C20 112.4(2) 4_655 2_655 ?
N10 Cd4 C20 92.5(2) . 2_655 ?
O11 Cd4 C20 132.65(19) 2_545 2_655 ?
O4 Cd4 C20 29.5(2) 2_655 2_655 ?
O12 Cd4 C20 100.6(2) 2_545 2_655 ?
O3 Cd4 C20 26.0(2) 2_655 2_655 ?
C60 Cd4 C20 120.1(2) 2_545 2_655 ?
C10 N1 C5 130.6(6) . . ?
C10 N1 C8 105.6(6) . . ?
C5 N1 C8 123.5(6) . . ?
C9 N2 C10 108.2(7) . . ?
C9 N2 Cd1 116.9(5) . . ?
C10 N2 Cd1 133.4(5) . . ?
C11 N3 C12 107.6(7) . . ?
C11 N3 Cd2 132.0(5) . 3_554 ?
C12 N3 Cd2 118.1(5) . 3_554 ?
C14 N4 C13 124.0(6) . . ?
C14 N4 C11 131.1(6) . . ?
C13 N4 C11 104.0(6) . . ?
C28 N5 C30 109.2(6) . . ?
C28 N5 C25 126.5(6) . . ?
C30 N5 C25 124.2(6) . . ?
C29 N6 C30 107.0(6) . . ?
C29 N6 Cd3 122.9(5) . 3_564 ?
C30 N6 Cd3 127.8(6) . 3_564 ?
C31 N7 C32 104.1(6) . . ?
C31 N7 Cd4 132.9(6) . 5_664 ?
C32 N7 Cd4 122.7(4) . 5_664 ?
C31 N8 C33 107.3(6) . . ?
C31 N8 C34 131.0(7) . . ?
C33 N8 C34 121.3(7) . . ?
C50 N9 C48 109.1(7) . . ?
C50 N9 C45 124.6(6) . . ?
C48 N9 C45 126.3(6) . . ?
C50 N10 C49 109.1(7) . . ?
C50 N10 Cd4 126.4(5) . . ?
C49 N10 Cd4 119.6(5) . . ?
C51 N11 C52 106.5(6) . . ?
C51 N11 Cd3 131.7(5) . 2_545 ?
C52 N11 Cd3 121.8(5) . 2_545 ?
C53 N12 C54 124.3(6) . . ?
C53 N12 C51 106.5(6) . . ?
C54 N12 C51 128.6(6) . . ?
C63 N13 C61 118.2(7) . . ?
C63 N13 C62 120.7(8) . . ?
C61 N13 C62 121.1(8) . . ?
C1 O1 Cd3 93.7(5) . 5_564 ?
C1 O2 Cd3 90.5(4) . 5_564 ?
C20 O3 Cd4 91.0(4) . 3_564 ?
C20 O4 Cd4 89.3(5) . 3_564 ?
C21 O5 Cd1 137.2(5) . . ?
C21 O6 Cd2 115.1(5) . . ?
C40 O7 Cd3 93.2(4) . . ?
C40 O8 Cd3 88.0(4) . . ?
C41 O9 Cd2 134.8(4) . . ?
C41 O10 Cd1 107.3(6) . 2 ?
C60 O11 Cd4 92.0(5) . 3_664 ?
C60 O12 Cd4 86.7(5) . 3_664 ?
C61 O13 Cd2 103.1(5) . . ?
C61 O13 Cd1 139.0(5) . . ?
Cd2 O13 Cd1 117.3(2) . . ?

_refine_diff_density_max         1.723
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.075



