# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2090189'
loop_
_audit_author_name
_audit_author_address
'Ya-Xuan Chen'
;Bohai University
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H26 Cd N6 O10'
_chemical_formula_weight         839.05

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.0139(6)
_cell_length_b                   8.3640(4)
_cell_length_c                   15.6352(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.2590(10)
_cell_angle_gamma                90
_cell_volume                     1641.87(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4111
_cell_measurement_theta_min      1.817
_cell_measurement_theta_max      28.326

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   0.897
_exptl_transmission_factor_max   0.923
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.740
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            11689
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.817
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4081
_reflns_number_gt                3278
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+0.8356P] 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         4081
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 1.000000 0.500000 0.02307(7) Uani 1 2 d S . P . .
O1 O 0.42716(14) 1.0530(2) 0.61514(10) 0.0357(4) Uani 1 1 d . . . . .
N1 N 0.55519(14) 0.7538(2) 0.55554(12) 0.0261(4) Uani 1 1 d . . . . .
C1 C 0.65542(18) 0.7084(3) 0.56305(17) 0.0372(6) Uani 1 1 d . . . . .
H1A H 0.698474 0.773508 0.538881 0.045 Uiso 1 1 calc R U . . .
O2 O 0.55985(13) 0.9653(2) 0.72700(11) 0.0327(4) Uani 1 1 d . . . . .
N2 N 0.77536(13) 0.2596(2) 0.66835(12) 0.0254(4) Uani 1 1 d . . . . .
H2B H 0.837766 0.287968 0.698892 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2623(2) 0.9878(3) 0.87064(18) 0.0406(6) Uani 1 1 d . . . . .
H2A H 0.218911 0.979150 0.909127 0.049 Uiso 1 1 calc R U . . .
O3 O 0.57917(14) 1.1409(3) 0.93835(11) 0.0488(5) Uani 1 1 d . . . . .
C3 C 0.53277(18) 0.5167(3) 0.63373(18) 0.0335(5) Uani 1 1 d . . . . .
H3A H 0.487940 0.453294 0.656935 0.040 Uiso 1 1 calc R U . . .
O4 O 0.53480(15) 1.2756(2) 0.81614(12) 0.0447(4) Uani 1 1 d . . . . .
C4 C 0.69803(18) 0.5695(3) 0.60499(18) 0.0377(6) Uani 1 1 d . . . . .
H4A H 0.768206 0.542303 0.608043 0.045 Uiso 1 1 calc R U . . .
O5 O 0.67890(11) 0.1109(2) 0.55595(11) 0.0372(4) Uani 1 1 d . . . . .
N5 N 0.51892(15) 1.1709(2) 0.86588(12) 0.0299(4) Uani 1 1 d . . . . .
C5 C 0.23146(19) 0.9193(3) 0.78787(17) 0.0394(6) Uani 1 1 d . . . . .
H5A H 0.166820 0.865353 0.770452 0.047 Uiso 1 1 calc R U . . .
C6 C 0.49553(18) 0.6573(3) 0.59044(16) 0.0348(5) Uani 1 1 d . . . . .
H6A H 0.425163 0.686181 0.585355 0.042 Uiso 1 1 calc R U . . .
C7 C 0.35750(19) 1.0692(3) 0.89657(15) 0.0336(5) Uani 1 1 d . . . . .
H7A H 0.379157 1.116250 0.952337 0.040 Uiso 1 1 calc R U . . .
C8 C 0.29590(18) 0.9299(3) 0.73008(15) 0.0337(5) Uani 1 1 d . . . . .
H8A H 0.274041 0.882203 0.674520 0.040 Uiso 1 1 calc R U . . .
C9 C 1.03079(16) -0.1675(3) 0.37442(14) 0.0277(4) Uani 1 1 d . . . . .
C10 C 0.46752(17) 1.0107(2) 0.69389(13) 0.0242(4) Uani 1 1 d . . . . .
C11 C 0.63720(17) 0.4704(2) 0.64248(14) 0.0245(4) Uani 1 1 d . . . . .
C12 C 0.68219(17) 0.3206(3) 0.69246(14) 0.0279(4) Uani 1 1 d . . . . .
H12A H 0.701223 0.343222 0.755529 0.033 Uiso 1 1 calc R U . . .
H12B H 0.627537 0.238662 0.680942 0.033 Uiso 1 1 calc R U . . .
C13 C 0.85769(16) 0.0195(2) 0.50290(14) 0.0227(4) Uani 1 1 d . . . . .
H13A H 0.790719 -0.015153 0.470822 0.027 Uiso 1 1 calc R U . . .
C14 C 0.94908(16) -0.0263(2) 0.47517(13) 0.0221(4) Uani 1 1 d . . . . .
C15 C 0.94219(16) -0.1246(3) 0.40015(14) 0.0284(5) Uani 1 1 d . . . . .
H15A H 0.875804 -0.160790 0.367651 0.034 Uiso 1 1 calc R U . . .
C16 C 0.86673(15) 0.1140(2) 0.57624(13) 0.0218(4) Uani 1 1 d . . . . .
C17 C 0.76609(15) 0.1607(2) 0.59985(13) 0.0229(4) Uani 1 1 d . . . . .
C18 C 0.39238(17) 1.0106(2) 0.75387(13) 0.0242(4) Uani 1 1 d . . . . .
C19 C 0.41982(16) 1.0794(3) 0.83793(13) 0.0250(4) 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
Cd1 N1 2.2765(17) . ?
Cd1 N1 2.2766(17) 3_676 ?
Cd1 O1 2.2879(15) . ?
Cd1 O1 2.2880(15) 3_676 ?
Cd1 O5 2.4443(15) 3_666 ?
Cd1 O5 2.4443(15) 1_565 ?
O1 C10 1.256(3) . ?
N1 C6 1.332(3) . ?
N1 C1 1.334(3) . ?
C1 C4 1.377(3) . ?
O2 C10 1.236(3) . ?
N2 C17 1.334(3) . ?
N2 C12 1.454(3) . ?
C2 C5 1.375(4) . ?
C2 C7 1.378(4) . ?
O3 N5 1.222(2) . ?
C3 C6 1.379(3) . ?
C3 C11 1.385(3) . ?
O4 N5 1.224(2) . ?
C4 C11 1.379(3) . ?
O5 C17 1.234(2) . ?
N5 C19 1.464(3) . ?
C5 C8 1.388(3) . ?
C7 C19 1.377(3) . ?
C8 C18 1.387(3) . ?
C9 C15 1.365(3) . ?
C9 C16 1.426(3) 3_756 ?
C10 C18 1.523(3) . ?
C11 C12 1.511(3) . ?
C13 C16 1.372(3) . ?
C13 C14 1.421(3) . ?
C14 C15 1.416(3) . ?
C14 C14 1.418(4) 3_756 ?
C16 C17 1.503(3) . ?
C18 C19 1.392(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N1 180.0 . 3_676 ?
N1 Cd1 O1 91.70(6) . . ?
N1 Cd1 O1 88.30(6) 3_676 . ?
N1 Cd1 O1 88.30(6) . 3_676 ?
N1 Cd1 O1 91.70(6) 3_676 3_676 ?
O1 Cd1 O1 180.0 . 3_676 ?
N1 Cd1 O5 88.18(6) . 3_666 ?
N1 Cd1 O5 91.82(6) 3_676 3_666 ?
O1 Cd1 O5 78.60(6) . 3_666 ?
O1 Cd1 O5 101.40(6) 3_676 3_666 ?
N1 Cd1 O5 91.82(6) . 1_565 ?
N1 Cd1 O5 88.18(6) 3_676 1_565 ?
O1 Cd1 O5 101.40(6) . 1_565 ?
O1 Cd1 O5 78.60(6) 3_676 1_565 ?
O5 Cd1 O5 180.0 3_666 1_565 ?
C10 O1 Cd1 124.32(14) . . ?
C6 N1 C1 116.96(19) . . ?
C6 N1 Cd1 123.01(14) . . ?
C1 N1 Cd1 119.61(15) . . ?
N1 C1 C4 123.0(2) . . ?
C17 N2 C12 121.38(18) . . ?
C5 C2 C7 120.0(2) . . ?
C6 C3 C11 119.7(2) . . ?
C1 C4 C11 120.3(2) . . ?
C17 O5 Cd1 167.73(15) . 1_545 ?
O3 N5 O4 124.2(2) . . ?
O3 N5 C19 117.97(19) . . ?
O4 N5 C19 117.85(18) . . ?
C2 C5 C8 120.6(2) . . ?
N1 C6 C3 123.4(2) . . ?
C19 C7 C2 118.4(2) . . ?
C18 C8 C5 121.1(2) . . ?
C15 C9 C16 120.01(19) . 3_756 ?
O2 C10 O1 127.4(2) . . ?
O2 C10 C18 116.94(18) . . ?
O1 C10 C18 115.67(19) . . ?
C4 C11 C3 116.6(2) . . ?
C4 C11 C12 122.0(2) . . ?
C3 C11 C12 121.31(19) . . ?
N2 C12 C11 113.14(17) . . ?
C16 C13 C14 121.03(18) . . ?
C15 C14 C14 118.7(2) . 3_756 ?
C15 C14 C13 122.24(18) . . ?
C14 C14 C13 119.1(2) 3_756 . ?
C9 C15 C14 121.50(19) . . ?
C13 C16 C9 119.70(18) . 3_756 ?
C13 C16 C17 117.80(18) . . ?
C9 C16 C17 122.47(18) 3_756 . ?
O5 C17 N2 122.12(19) . . ?
O5 C17 C16 120.60(18) . . ?
N2 C17 C16 117.26(18) . . ?
C8 C18 C19 116.30(19) . . ?
C8 C18 C10 121.17(19) . . ?
C19 C18 C10 122.32(19) . . ?
C7 C19 C18 123.6(2) . . ?
C7 C19 N5 117.40(19) . . ?
C18 C19 N5 118.99(18) . . ?

_refine_diff_density_max         0.808
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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 2090191'
loop_
_audit_author_name
_audit_author_address
'Ya xuan Chen'
;Bohai University
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H25 Cd N5 O9'
_chemical_formula_weight         735.97

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4456(6)
_cell_length_b                   10.0938(8)
_cell_length_c                   20.1002(15)
_cell_angle_alpha                80.984(2)
_cell_angle_beta                 81.683(2)
_cell_angle_gamma                87.500(2)
_cell_volume                     1475.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1451
_cell_measurement_theta_min      1.036
_cell_measurement_theta_max      27.774

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   0.889
_exptl_transmission_factor_max   0.916
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.807
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            10652
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.036
_diffrn_reflns_theta_max         27.774
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6942
_reflns_number_gt                4763
_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-2014/7 (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)+(0.0434P)²] 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         6942
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.05649(5) -0.76388(4) 0.01016(2) 0.02695(11) Uani 1 1 d . . . . .
O1 O -0.2610(4) -1.1218(3) 0.05445(17) 0.0384(8) Uani 1 1 d . . . . .
N1 N 0.1415(5) -0.8419(4) 0.11585(18) 0.0284(9) Uani 1 1 d . . . . .
C1 C 0.1957(7) -0.9662(5) 0.1370(2) 0.0377(12) Uani 1 1 d . . . . .
H1A H 0.2101 -1.0271 0.1063 0.045 Uiso 1 1 calc R U . . .
O1W O 0.2493(5) -0.5946(3) 0.0002(2) 0.0575(11) Uani 1 1 d . . . . .
H1WA H 0.2529 -0.5144 -0.0206 0.069 Uiso 1 1 d R U . . .
H1WB H 0.2898 -0.5951 0.0376 0.069 Uiso 1 1 d R U . . .
O2 O -0.1727(4) -0.9132(3) 0.01253(15) 0.0349(8) Uani 1 1 d . . . . .
N2 N 0.0704(5) -0.9839(4) 0.36855(17) 0.0284(9) Uani 1 1 d . . . . .
H2B H 0.0228 -1.0620 0.3769 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2317(7) -1.0095(5) 0.2024(2) 0.0403(13) Uani 1 1 d . . . . .
H2A H 0.2708 -1.0975 0.2148 0.048 Uiso 1 1 calc R U . . .
O3 O -0.1889(4) -0.6522(3) 0.06589(15) 0.0299(7) Uani 1 1 d . . . . .
C3 C 0.2097(6) -0.9221(5) 0.2492(2) 0.0260(10) Uani 1 1 d . . . . .
O4 O -0.4776(5) -0.7007(4) 0.06505(19) 0.0515(10) Uani 1 1 d . . . . .
N4 N -0.0434(5) -0.6632(4) -0.09207(18) 0.0323(9) Uani 1 1 d . . . . .
C4 C 0.1574(7) -0.7914(5) 0.2265(2) 0.0356(12) Uani 1 1 d . . . . .
H4A H 0.1447 -0.7280 0.2558 0.043 Uiso 1 1 calc R U . . .
O5 O -0.4187(6) -0.5920(4) 0.1905(2) 0.0652(12) Uani 1 1 d . . . . .
N5 N -0.0386(5) -0.5225(4) -0.34701(18) 0.0312(9) Uani 1 1 d . . . . .
H5B H 0.0010 -0.4421 -0.3576 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1245(7) -0.7558(5) 0.1606(2) 0.0360(12) Uani 1 1 d . . . . .
H5A H 0.0887 -0.6676 0.1465 0.043 Uiso 1 1 calc R U . . .
O6 O -0.3952(9) -0.6720(5) 0.2916(2) 0.107(2) Uani 1 1 d . . . . .
C6 C 0.2397(6) -0.9646(5) 0.3226(2) 0.0314(11) Uani 1 1 d . . . . .
H6A H 0.3108 -1.0476 0.3262 0.038 Uiso 1 1 calc R U . . .
H6B H 0.3088 -0.8966 0.3363 0.038 Uiso 1 1 calc R U . . .
C7 C -0.0141(6) -0.8844(5) 0.3984(2) 0.0275(10) Uani 1 1 d . . . . .
C8 C -0.1909(6) -0.9185(4) 0.4438(2) 0.0271(10) Uani 1 1 d . . . . .
N9 N -0.3869(6) -0.6848(5) 0.2323(2) 0.0425(11) Uani 1 1 d . . . . .
C9 C -0.2954(6) -1.0228(5) 0.4376(2) 0.0282(10) Uani 1 1 d . . . . .
H9A H -0.2515 -1.0813 0.4073 0.034 Uiso 1 1 calc R U . . .
C10 C -0.4692(6) -1.0438(4) 0.4765(2) 0.0245(10) Uani 1 1 d . . . . .
C11 C -0.2547(6) -0.8309(5) 0.4910(2) 0.0307(11) Uani 1 1 d . . . . .
H11A H -0.1849 -0.7591 0.4949 0.037 Uiso 1 1 calc R U . . .
C12 C -0.4189(6) -0.8520(5) 0.5309(2) 0.0304(11) Uani 1 1 d . . . . .
H12A H -0.4573 -0.7967 0.5634 0.036 Uiso 1 1 calc R U . . .
O13 O 0.0459(4) -0.7703(3) 0.38914(16) 0.0395(8) Uani 1 1 d . . . . .
O15 O -0.0132(5) -0.7347(4) -0.36885(18) 0.0514(10) Uani 1 1 d . . . . .
C20 C 0.0775(6) -0.6129(5) -0.1441(2) 0.0330(11) Uani 1 1 d . . . . .
H20A H 0.1955 -0.6022 -0.1361 0.040 Uiso 1 1 calc R U . . .
C21 C 0.0375(6) -0.5757(5) -0.2094(2) 0.0314(11) Uani 1 1 d . . . . .
H21A H 0.1276 -0.5422 -0.2443 0.038 Uiso 1 1 calc R U . . .
C22 C -0.1372(6) -0.5883(4) -0.2226(2) 0.0276(10) Uani 1 1 d . . . . .
C23 C -0.2653(6) -0.6370(5) -0.1681(2) 0.0340(11) Uani 1 1 d . . . . .
H23A H -0.3854 -0.6448 -0.1744 0.041 Uiso 1 1 calc R U . . .
C24 C -0.1912(6) -0.5507(5) -0.2928(2) 0.0331(11) Uani 1 1 d . . . . .
H24A H -0.2596 -0.6233 -0.3024 0.040 Uiso 1 1 calc R U . . .
H24B H -0.2708 -0.4720 -0.2930 0.040 Uiso 1 1 calc R U . . .
C25 C 0.0412(6) -0.6189(5) -0.3806(2) 0.0290(10) Uani 1 1 d . . . . .
C26 C 0.2000(6) -0.5791(4) -0.4328(2) 0.0279(10) Uani 1 1 d . . . . .
C27 C 0.2138(6) -0.6267(5) -0.4960(2) 0.0325(11) Uani 1 1 d . . . . .
H27A H 0.1222 -0.6787 -0.5046 0.039 Uiso 1 1 calc R U . . .
C28 C 0.3604(6) -0.5968(5) -0.5443(2) 0.0325(11) Uani 1 1 d . . . . .
H28A H 0.3651 -0.6256 -0.5862 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5051(6) -0.5231(5) -0.5319(2) 0.0268(10) Uani 1 1 d . . . . .
C30 C 0.3370(6) -0.5058(5) -0.4196(2) 0.0292(10) Uani 1 1 d . . . . .
H30A H 0.3270 -0.4743 -0.3781 0.035 Uiso 1 1 calc R U . . .
C36 C -0.2140(7) -0.6735(5) -0.1046(2) 0.0374(12) Uani 1 1 d . . . . .
H36A H -0.3015 -0.7069 -0.0688 0.045 Uiso 1 1 calc R U . . .
C47 C -0.2371(6) -1.0027(5) 0.0599(2) 0.0304(11) Uani 1 1 d . . . . .
C48 C -0.2813(6) -0.9655(4) 0.1312(2) 0.0264(10) Uani 1 1 d . . . . .
C49 C -0.2685(7) -1.0704(5) 0.1849(3) 0.0413(13) Uani 1 1 d . . . . .
H49A H -0.2464 -1.1574 0.1755 0.050 Uiso 1 1 calc R U . . .
C50 C -0.2878(7) -1.0478(5) 0.2514(2) 0.0453(14) Uani 1 1 d . . . . .
H50A H -0.2771 -1.1185 0.2865 0.054 Uiso 1 1 calc R U . . .
C51 C -0.3228(6) -0.9205(5) 0.2653(2) 0.0353(12) Uani 1 1 d . . . . .
H51A H -0.3340 -0.9031 0.3098 0.042 Uiso 1 1 calc R U . . .
C52 C -0.3413(6) -0.8180(4) 0.2126(2) 0.0264(10) Uani 1 1 d . . . . .
C53 C -0.3188(5) -0.8354(4) 0.1444(2) 0.0222(9) Uani 1 1 d . . . . .
C54 C -0.3323(6) -0.7186(5) 0.0862(2) 0.0289(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
Cd1 O1W 2.246(4) . ?
Cd1 O1 2.254(3) 2_535 ?
Cd1 N1 2.314(4) . ?
Cd1 O2 2.316(3) . ?
Cd1 O3 2.343(3) . ?
Cd1 N4 2.352(4) . ?
O1 C47 1.247(5) . ?
O1 Cd1 2.254(3) 2_535 ?
N1 C1 1.325(6) . ?
N1 C5 1.335(6) . ?
C1 C2 1.379(6) . ?
C1 H1A 0.9300 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8502 . ?
O2 C47 1.261(5) . ?
N2 C7 1.338(5) . ?
N2 C6 1.452(5) . ?
N2 H2B 0.8600 . ?
C2 C3 1.376(6) . ?
C2 H2A 0.9300 . ?
O3 C54 1.268(5) . ?
C3 C4 1.385(6) . ?
C3 C6 1.517(6) . ?
O4 C54 1.215(5) . ?
N4 C20 1.328(6) . ?
N4 C36 1.341(6) . ?
C4 C5 1.371(6) . ?
C4 H4A 0.9300 . ?
O5 N9 1.197(5) . ?
N5 C25 1.340(5) . ?
N5 C24 1.460(5) . ?
N5 H5B 0.8600 . ?
C5 H5A 0.9300 . ?
O6 N9 1.210(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O13 1.231(5) . ?
C7 C8 1.510(6) . ?
C8 C9 1.368(6) . ?
C8 C11 1.415(6) . ?
N9 C52 1.473(6) . ?
C9 C10 1.418(6) . ?
C9 H9A 0.9300 . ?
C10 C10 1.408(8) 2_436 ?
C10 C12 1.409(6) 2_436 ?
C11 C12 1.367(6) . ?
C11 H11A 0.9300 . ?
C12 C10 1.409(6) 2_436 ?
C12 H12A 0.9300 . ?
O15 C25 1.230(5) . ?
C20 C21 1.379(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.380(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.387(6) . ?
C22 C24 1.509(6) . ?
C23 C36 1.374(6) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.487(6) . ?
C26 C30 1.365(6) . ?
C26 C27 1.416(6) . ?
C27 C28 1.362(6) . ?
C27 H27A 0.9300 . ?
C28 C29 1.407(6) . ?
C28 H28A 0.9300 . ?
C29 C29 1.423(8) 2_644 ?
C29 C30 1.424(6) 2_644 ?
C30 C29 1.424(6) 2_644 ?
C30 H30A 0.9300 . ?
C36 H36A 0.9300 . ?
C47 C48 1.523(6) . ?
C48 C53 1.389(6) . ?
C48 C49 1.400(6) . ?
C49 C50 1.377(7) . ?
C49 H49A 0.9300 . ?
C50 C51 1.364(7) . ?
C50 H50A 0.9300 . ?
C51 C52 1.377(6) . ?
C51 H51A 0.9300 . ?
C52 C53 1.395(6) . ?
C53 C54 1.535(6) . ?

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
O1W Cd1 O1 91.25(13) . 2_535 ?
O1W Cd1 N1 88.34(13) . . ?
O1 Cd1 N1 99.33(13) 2_535 . ?
O1W Cd1 O2 170.92(12) . . ?
O1 Cd1 O2 93.36(11) 2_535 . ?
N1 Cd1 O2 98.62(12) . . ?
O1W Cd1 O3 94.77(13) . . ?
O1 Cd1 O3 170.80(12) 2_535 . ?
N1 Cd1 O3 87.81(11) . . ?
O2 Cd1 O3 79.76(11) . . ?
O1W Cd1 N4 88.89(13) . . ?
O1 Cd1 N4 86.54(13) 2_535 . ?
N1 Cd1 N4 173.56(13) . . ?
O2 Cd1 N4 83.58(13) . . ?
O3 Cd1 N4 86.63(12) . . ?
C47 O1 Cd1 121.4(3) . 2_535 ?
C1 N1 C5 117.3(4) . . ?
C1 N1 Cd1 125.8(3) . . ?
C5 N1 Cd1 116.9(3) . . ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
Cd1 O1W H1WA 134.3 . . ?
Cd1 O1W H1WB 109.7 . . ?
H1WA O1W H1WB 107.7 . . ?
C47 O2 Cd1 129.4(3) . . ?
C7 N2 C6 122.2(4) . . ?
C7 N2 H2B 118.9 . . ?
C6 N2 H2B 118.9 . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C54 O3 Cd1 116.5(3) . . ?
C2 C3 C4 116.9(4) . . ?
C2 C3 C6 122.5(4) . . ?
C4 C3 C6 120.6(4) . . ?
C20 N4 C36 117.0(4) . . ?
C20 N4 Cd1 119.4(3) . . ?
C36 N4 Cd1 122.7(3) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C25 N5 C24 121.6(4) . . ?
C25 N5 H5B 119.2 . . ?
C24 N5 H5B 119.2 . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
N2 C6 C3 112.4(4) . . ?
N2 C6 H6A 109.1 . . ?
C3 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C3 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
O13 C7 N2 122.6(4) . . ?
O13 C7 C8 121.0(4) . . ?
N2 C7 C8 116.4(4) . . ?
C9 C8 C11 119.7(4) . . ?
C9 C8 C7 122.9(4) . . ?
C11 C8 C7 117.2(4) . . ?
O5 N9 O6 121.0(5) . . ?
O5 N9 C52 120.2(4) . . ?
O6 N9 C52 118.8(5) . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C10 C10 C12 119.6(5) 2_436 2_436 ?
C10 C10 C9 118.3(5) 2_436 . ?
C12 C10 C9 122.1(4) 2_436 . ?
C12 C11 C8 120.0(4) . . ?
C12 C11 H11A 120.0 . . ?
C8 C11 H11A 120.0 . . ?
C11 C12 C10 120.9(4) . 2_436 ?
C11 C12 H12A 119.6 . . ?
C10 C12 H12A 119.6 2_436 . ?
N4 C20 C21 123.5(4) . . ?
N4 C20 H20A 118.2 . . ?
C21 C20 H20A 118.2 . . ?
C20 C21 C22 119.5(4) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C21 C22 C23 117.2(4) . . ?
C21 C22 C24 122.7(4) . . ?
C23 C22 C24 120.2(4) . . ?
C36 C23 C22 119.7(4) . . ?
C36 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
N5 C24 C22 114.3(4) . . ?
N5 C24 H24A 108.7 . . ?
C22 C24 H24A 108.7 . . ?
N5 C24 H24B 108.7 . . ?
C22 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
O15 C25 N5 121.9(4) . . ?
O15 C25 C26 121.5(4) . . ?
N5 C25 C26 116.6(4) . . ?
C30 C26 C27 119.7(4) . . ?
C30 C26 C25 121.7(4) . . ?
C27 C26 C25 118.5(4) . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C29 121.3(4) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C28 C29 C29 118.9(5) . 2_644 ?
C28 C29 C30 122.7(4) . 2_644 ?
C29 C29 C30 118.5(5) 2_644 2_644 ?
C26 C30 C29 121.2(4) . 2_644 ?
C26 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 2_644 . ?
N4 C36 C23 123.0(4) . . ?
N4 C36 H36A 118.5 . . ?
C23 C36 H36A 118.5 . . ?
O1 C47 O2 125.7(4) . . ?
O1 C47 C48 116.4(4) . . ?
O2 C47 C48 117.8(4) . . ?
C53 C48 C49 120.0(4) . . ?
C53 C48 C47 124.0(4) . . ?
C49 C48 C47 115.8(4) . . ?
C50 C49 C48 121.6(5) . . ?
C50 C49 H49A 119.2 . . ?
C48 C49 H49A 119.2 . . ?
C51 C50 C49 119.1(5) . . ?
C51 C50 H50A 120.4 . . ?
C49 C50 H50A 120.4 . . ?
C50 C51 C52 119.3(4) . . ?
C50 C51 H51A 120.4 . . ?
C52 C51 H51A 120.4 . . ?
C51 C52 C53 123.6(4) . . ?
C51 C52 N9 115.7(4) . . ?
C53 C52 N9 120.7(4) . . ?
C48 C53 C52 116.3(4) . . ?
C48 C53 C54 120.9(4) . . ?
C52 C53 C54 122.8(4) . . ?
O4 C54 O3 127.6(4) . . ?
O4 C54 C53 116.8(4) . . ?
O3 C54 C53 115.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.0(7) . . . . ?
Cd1 N1 C1 C2 -175.0(4) . . . . ?
N1 C1 C2 C3 0.7(8) . . . . ?
C1 C2 C3 C4 -2.2(7) . . . . ?
C1 C2 C3 C6 177.5(4) . . . . ?
C2 C3 C4 C5 2.1(7) . . . . ?
C6 C3 C4 C5 -177.7(4) . . . . ?
C1 N1 C5 C4 -1.1(7) . . . . ?
Cd1 N1 C5 C4 175.2(4) . . . . ?
C3 C4 C5 N1 -0.4(8) . . . . ?
C7 N2 C6 C3 -90.0(5) . . . . ?
C2 C3 C6 N2 -103.1(5) . . . . ?
C4 C3 C6 N2 76.7(6) . . . . ?
C6 N2 C7 O13 -0.3(7) . . . . ?
C6 N2 C7 C8 178.9(4) . . . . ?
O13 C7 C8 C9 155.9(4) . . . . ?
N2 C7 C8 C9 -23.3(6) . . . . ?
O13 C7 C8 C11 -19.3(6) . . . . ?
N2 C7 C8 C11 161.6(4) . . . . ?
C11 C8 C9 C10 1.5(7) . . . . ?
C7 C8 C9 C10 -173.5(4) . . . . ?
C8 C9 C10 C10 -1.7(7) . . . 2_436 ?
C8 C9 C10 C12 177.8(4) . . . 2_436 ?
C9 C8 C11 C12 0.9(7) . . . . ?
C7 C8 C11 C12 176.3(4) . . . . ?
C8 C11 C12 C10 -3.2(7) . . . 2_436 ?
C36 N4 C20 C21 -2.1(7) . . . . ?
Cd1 N4 C20 C21 167.1(4) . . . . ?
N4 C20 C21 C22 1.0(7) . . . . ?
C20 C21 C22 C23 1.0(7) . . . . ?
C20 C21 C22 C24 -179.6(4) . . . . ?
C21 C22 C23 C36 -1.8(7) . . . . ?
C24 C22 C23 C36 178.7(4) . . . . ?
C25 N5 C24 C22 91.0(5) . . . . ?
C21 C22 C24 N5 10.2(6) . . . . ?
C23 C22 C24 N5 -170.3(4) . . . . ?
C24 N5 C25 O15 2.1(7) . . . . ?
C24 N5 C25 C26 -177.6(4) . . . . ?
O15 C25 C26 C30 -132.3(5) . . . . ?
N5 C25 C26 C30 47.4(6) . . . . ?
O15 C25 C26 C27 43.3(6) . . . . ?
N5 C25 C26 C27 -137.0(4) . . . . ?
C30 C26 C27 C28 -1.8(7) . . . . ?
C25 C26 C27 C28 -177.5(4) . . . . ?
C26 C27 C28 C29 2.7(7) . . . . ?
C27 C28 C29 C29 -1.4(8) . . . 2_644 ?
C27 C28 C29 C30 177.8(4) . . . 2_644 ?
C27 C26 C30 C29 -0.4(7) . . . 2_644 ?
C25 C26 C30 C29 175.2(4) . . . 2_644 ?
C20 N4 C36 C23 1.2(7) . . . . ?
Cd1 N4 C36 C23 -167.6(4) . . . . ?
C22 C23 C36 N4 0.8(8) . . . . ?
Cd1 O1 C47 O2 39.9(6) 2_535 . . . ?
Cd1 O1 C47 C48 -136.8(3) 2_535 . . . ?
Cd1 O2 C47 O1 -130.8(4) . . . . ?
Cd1 O2 C47 C48 45.9(5) . . . . ?
O1 C47 C48 C53 -158.7(4) . . . . ?
O2 C47 C48 C53 24.3(6) . . . . ?
O1 C47 C48 C49 26.2(6) . . . . ?
O2 C47 C48 C49 -150.8(4) . . . . ?
C53 C48 C49 C50 -1.6(7) . . . . ?
C47 C48 C49 C50 173.7(5) . . . . ?
C48 C49 C50 C51 0.9(8) . . . . ?
C49 C50 C51 C52 1.2(8) . . . . ?
C50 C51 C52 C53 -2.8(7) . . . . ?
C50 C51 C52 N9 177.4(5) . . . . ?
O5 N9 C52 C51 -174.5(5) . . . . ?
O6 N9 C52 C51 4.0(7) . . . . ?
O5 N9 C52 C53 5.7(7) . . . . ?
O6 N9 C52 C53 -175.8(5) . . . . ?
C49 C48 C53 C52 0.1(6) . . . . ?
C47 C48 C53 C52 -174.7(4) . . . . ?
C49 C48 C53 C54 179.6(4) . . . . ?
C47 C48 C53 C54 4.7(6) . . . . ?
C51 C52 C53 C48 2.1(6) . . . . ?
N9 C52 C53 C48 -178.1(4) . . . . ?
C51 C52 C53 C54 -177.4(4) . . . . ?
N9 C52 C53 C54 2.4(6) . . . . ?
Cd1 O3 C54 O4 -111.9(5) . . . . ?
Cd1 O3 C54 C53 67.9(4) . . . . ?
C48 C53 C54 O4 84.1(5) . . . . ?
C52 C53 C54 O4 -96.5(5) . . . . ?
C48 C53 C54 O3 -95.8(5) . . . . ?
C52 C53 C54 O3 83.6(5) . . . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.142

####################################################################### 
# 
# 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 2090192'
loop_
_audit_author_name
_audit_author_address
'Ya xuan Chen'
;Bohai University
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 Cd N2 O6'
_chemical_formula_weight         506.77

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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.604(5)
_cell_length_b                   10.136(5)
_cell_length_c                   11.831(5)
_cell_angle_alpha                90.865(5)
_cell_angle_beta                 101.993(5)
_cell_angle_gamma                101.402(5)
_cell_volume                     987.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2402
_cell_measurement_theta_min      2.053
_cell_measurement_theta_max      28.239

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   0.847
_exptl_transmission_factor_max   0.884
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.148
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_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            7286
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.053
_diffrn_reflns_theta_max         28.239
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4844
_reflns_number_gt                4050
_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-2014/7 (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)+(0.0644P)²+0.6357P] 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         4844
_refine_ls_number_parameters     271
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      7.866
_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
Cd1 Cd 0.15192(3) 0.39790(3) 0.20008(2) 0.02945(10) Uani 1 1 d . . . . .
O1 O 0.3466(5) 0.2749(3) 0.2529(3) 0.0526(9) Uani 1 1 d . . . . .
O1W O 0.0931(4) 0.3197(4) 0.0120(3) 0.0527(9) Uani 1 1 d . . . . .
H1WA H 0.0589 0.2356 -0.0045 0.063 Uiso 1 1 d R U . . .
H1WB H 0.0772 0.3598 -0.0506 0.063 Uiso 1 1 d DR U . . .
N1 N 0.1624(4) 0.4254(3) 0.3978(3) 0.0329(7) Uani 1 1 d . . . . .
C1 C 0.2657(6) 0.1568(4) 0.2360(4) 0.0439(11) Uani 1 1 d . . . . .
N2 N 0.3365(4) 0.5359(3) 0.8327(3) 0.0322(7) Uani 1 1 d . . . . .
H2A H 0.4383 0.5401 0.8596 0.039 Uiso 1 1 calc R U . . .
C2 C 0.3527(5) 0.0429(4) 0.2650(4) 0.0349(9) Uani 1 1 d . . . . .
O2 O 0.1181(5) 0.1320(4) 0.1952(5) 0.0789(14) Uani 1 1 d . . . . .
O3 O 0.1417(4) -0.3687(3) 0.1659(3) 0.0443(7) Uani 1 1 d . . . . .
C3 C 0.2810(5) -0.0889(4) 0.2236(3) 0.0336(8) Uani 1 1 d . . . . .
H3A H 0.1761 -0.1084 0.1784 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3659(5) -0.1913(3) 0.2497(3) 0.0289(8) Uani 1 1 d . . . . .
O4 O 0.3823(4) -0.4202(3) 0.2183(3) 0.0390(7) Uani 1 1 d . . . . .
O5 O 0.1245(3) 0.6344(3) 0.8156(3) 0.0455(8) Uani 1 1 d . . . . .
C5 C 0.2931(5) -0.3348(4) 0.2062(3) 0.0310(8) Uani 1 1 d . . . . .
C6 C 0.5215(5) -0.1613(4) 0.3201(4) 0.0347(9) Uani 1 1 d . . . . .
H6A H 0.5774 -0.2305 0.3382 0.042 Uiso 1 1 calc R U . . .
C7 C 0.5949(6) -0.0312(4) 0.3640(4) 0.0403(10) Uani 1 1 d . . . . .
C8 C 0.7606(7) 0.0001(5) 0.4410(6) 0.0642(15) Uani 1 1 d . . . . .
H8A H 0.7906 0.0949 0.4624 0.096 Uiso 1 1 calc R U . . .
H8B H 0.7602 -0.0496 0.5094 0.096 Uiso 1 1 calc R U . . .
H8C H 0.8373 -0.0248 0.4006 0.096 Uiso 1 1 calc R U . . .
C9 C 0.5075(6) 0.0700(4) 0.3337(4) 0.0385(9) Uani 1 1 d . . . . .
H9A H 0.5549 0.1585 0.3607 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2880(5) 0.5077(4) 0.4673(4) 0.0385(9) Uani 1 1 d . . . . .
H10A H 0.3607 0.5658 0.4334 0.046 Uiso 1 1 calc R U . . .
C11 C 0.0610(5) 0.3443(4) 0.4489(4) 0.0382(9) Uani 1 1 d . . . . .
H11A H -0.0281 0.2872 0.4025 0.046 Uiso 1 1 calc R U . . .
C12 C 0.0802(5) 0.3400(4) 0.5669(4) 0.0373(9) Uani 1 1 d . . . . .
H12A H 0.0058 0.2805 0.5984 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2106(5) 0.4243(4) 0.6387(3) 0.0276(7) Uani 1 1 d . . . . .
C14 C 0.3153(5) 0.5109(4) 0.5864(3) 0.0350(9) Uani 1 1 d . . . . .
H14A H 0.4035 0.5709 0.6310 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2388(5) 0.4153(4) 0.7650(3) 0.0344(8) Uani 1 1 d . . . . .
H15A H 0.1344 0.3949 0.7869 0.041 Uiso 1 1 calc DR U . . .
H15B H 0.2920 0.3404 0.7855 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2707(5) 0.6396(4) 0.8533(3) 0.0286(7) Uani 1 1 d . . . . .
C17 C 0.3791(5) 0.7622(4) 0.9186(3) 0.0294(8) Uani 1 1 d . . . . .
C18 C 0.3227(5) 0.8791(4) 0.9109(3) 0.0313(8) Uani 1 1 d . . . . .
H18A H 0.2187 0.8788 0.8685 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4218(5) 1.0018(4) 0.9671(3) 0.0300(8) Uani 1 1 d . . . . .
C20 C 0.3675(5) 1.1245(4) 0.9587(4) 0.0363(9) Uani 1 1 d . . . . .
H20A H 0.2653 1.1266 0.9144 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4629(5) 1.2398(4) 1.0148(3) 0.0346(8) Uani 1 1 d . . . . .
H21A H 0.4252 1.3198 1.0097 0.041 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
Cd1 O1W 2.270(3) . ?
Cd1 O1 2.272(3) . ?
Cd1 O5 2.303(3) 2_566 ?
Cd1 N1 2.332(3) . ?
Cd1 O4 2.396(3) 1_565 ?
Cd1 O3 2.422(3) 1_565 ?
Cd1 C5 2.734(4) 1_565 ?
O1 C1 1.250(6) . ?
N1 C11 1.325(5) . ?
N1 C10 1.339(5) . ?
C1 O2 1.235(6) . ?
C1 C2 1.502(5) . ?
N2 C16 1.331(5) . ?
N2 C15 1.458(5) . ?
C2 C9 1.382(6) . ?
C2 C3 1.391(6) . ?
O3 C5 1.265(5) . ?
O3 Cd1 2.422(3) 1_545 ?
C3 C4 1.386(5) . ?
C4 C6 1.395(6) . ?
C4 C5 1.502(5) . ?
O4 C5 1.257(5) . ?
O4 Cd1 2.396(3) 1_545 ?
O5 C16 1.234(5) . ?
O5 Cd1 2.303(3) 2_566 ?
C5 Cd1 2.734(4) 1_545 ?
C6 C7 1.386(6) . ?
C7 C9 1.396(6) . ?
C7 C8 1.495(7) . ?
C10 C14 1.378(6) . ?
C11 C12 1.373(6) . ?
C12 C13 1.384(6) . ?
C13 C14 1.379(5) . ?
C13 C15 1.471(5) . ?
C16 C17 1.492(5) . ?
C17 C18 1.363(5) . ?
C17 C21 1.426(5) 2_677 ?
C18 C19 1.427(5) . ?
C19 C20 1.410(5) . ?
C19 C19 1.416(7) 2_677 ?
C20 C21 1.360(6) . ?
C21 C17 1.426(5) 2_677 ?

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
O1W Cd1 O1 93.41(12) . . ?
O1W Cd1 O5 86.30(12) . 2_566 ?
O1 Cd1 O5 136.49(12) . 2_566 ?
O1W Cd1 N1 164.54(13) . . ?
O1 Cd1 N1 85.56(12) . . ?
O5 Cd1 N1 83.91(12) 2_566 . ?
O1W Cd1 O4 105.42(12) . 1_565 ?
O1 Cd1 O4 82.74(12) . 1_565 ?
O5 Cd1 O4 139.14(10) 2_566 1_565 ?
N1 Cd1 O4 89.78(11) . 1_565 ?
O1W Cd1 O3 97.50(12) . 1_565 ?
O1 Cd1 O3 137.11(12) . 1_565 ?
O5 Cd1 O3 85.71(11) 2_566 1_565 ?
N1 Cd1 O3 93.67(12) . 1_565 ?
O4 Cd1 O3 54.37(10) 1_565 1_565 ?
O1W Cd1 C5 106.88(13) . 1_565 ?
O1 Cd1 C5 109.79(13) . 1_565 ?
O5 Cd1 C5 111.86(11) 2_566 1_565 ?
N1 Cd1 C5 87.90(12) . 1_565 ?
O4 Cd1 C5 27.36(10) 1_565 1_565 ?
O3 Cd1 C5 27.56(11) 1_565 1_565 ?
C1 O1 Cd1 102.1(3) . . ?
C11 N1 C10 116.6(3) . . ?
C11 N1 Cd1 121.4(3) . . ?
C10 N1 Cd1 121.0(3) . . ?
O2 C1 O1 121.8(4) . . ?
O2 C1 C2 119.8(4) . . ?
O1 C1 C2 118.4(5) . . ?
C16 N2 C15 121.1(3) . . ?
C9 C2 C3 119.4(3) . . ?
C9 C2 C1 119.2(4) . . ?
C3 C2 C1 121.4(4) . . ?
C5 O3 Cd1 90.1(2) . 1_545 ?
C4 C3 C2 120.0(4) . . ?
C3 C4 C6 119.4(3) . . ?
C3 C4 C5 121.6(4) . . ?
C6 C4 C5 119.0(3) . . ?
C5 O4 Cd1 91.5(2) . 1_545 ?
C16 O5 Cd1 162.6(3) . 2_566 ?
O4 C5 O3 121.5(4) . . ?
O4 C5 C4 119.0(4) . . ?
O3 C5 C4 119.3(3) . . ?
O4 C5 Cd1 61.1(2) . 1_545 ?
O3 C5 Cd1 62.3(2) . 1_545 ?
C4 C5 Cd1 161.4(3) . 1_545 ?
C7 C6 C4 121.8(4) . . ?
C6 C7 C9 117.3(4) . . ?
C6 C7 C8 121.6(4) . . ?
C9 C7 C8 121.1(4) . . ?
C2 C9 C7 122.1(4) . . ?
N1 C10 C14 123.6(4) . . ?
N1 C11 C12 123.6(4) . . ?
C11 C12 C13 119.8(4) . . ?
C14 C13 C12 117.2(4) . . ?
C14 C13 C15 122.2(3) . . ?
C12 C13 C15 120.5(4) . . ?
C10 C14 C13 119.3(4) . . ?
N2 C15 C13 115.3(3) . . ?
O5 C16 N2 120.0(4) . . ?
O5 C16 C17 121.7(3) . . ?
N2 C16 C17 118.2(3) . . ?
C18 C17 C21 120.4(4) . 2_677 ?
C18 C17 C16 117.3(3) . . ?
C21 C17 C16 122.3(3) 2_677 . ?
C17 C18 C19 120.7(4) . . ?
C20 C19 C19 119.9(5) . 2_677 ?
C20 C19 C18 121.8(4) . . ?
C19 C19 C18 118.3(4) 2_677 . ?
C21 C20 C19 120.8(4) . . ?
C20 C21 C17 120.0(4) . 2_677 ?

_refine_diff_density_max         2.036
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2090194'
loop_
_audit_author_name
_audit_author_address
'Ya xuan Chen'
;Bohai University
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Cd3 N4 O16'
_chemical_formula_weight         1220.01

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'

_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                   6.8068(3)
_cell_length_b                   22.8205(11)
_cell_length_c                   14.2425(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.9860(10)
_cell_angle_gamma                90
_cell_volume                     2209.35(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.509
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15962
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.687
_diffrn_reflns_theta_max         28.088
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5364
_reflns_number_gt                3875
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+1.1579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5364
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
Cd1 Cd 0.55955(4) 0.93313(2) 0.55000(2) 0.03049(10) Uani 1 1 d . . . . .
N1 N 0.4411(5) 0.83610(15) 0.5396(3) 0.0369(9) Uani 1 1 d . . . . .
O1 O 1.0195(6) 0.58494(17) 0.8345(3) 0.0661(11) Uani 1 1 d . . . . .
C1 C 0.7233(9) 0.6407(2) 0.8144(4) 0.0606(15) Uani 1 1 d . . . . .
H1A H 0.610403 0.647382 0.851867 0.073 Uiso 1 1 calc R U . . .
H1B H 0.675586 0.623258 0.755424 0.073 Uiso 1 1 calc R U . . .
O1W O 0.4390(6) 0.96349(18) 0.6992(3) 0.0450(9) Uani 1 1 d . . . . .
H1WA H 0.464(9) 0.946(3) 0.743(4) 0.07(2) Uiso 1 1 d . . . . .
H1WB H 0.330(7) 0.956(2) 0.684(3) 0.028(13) Uiso 1 1 d . . . . .
O2W O 1.3354(6) 0.56965(18) 0.7262(3) 0.0668(11) Uani 1 1 d . . . . .
H2WA H 1.416483 0.541333 0.726176 0.080 Uiso 1 1 d R U . . .
H2WB H 1.327662 0.584113 0.671117 0.080 Uiso 1 1 d R U . . .
Cd2 Cd 0.000000 1.000000 0.500000 0.03673(13) Uani 1 2 d S . P . .
N2 N 0.3900(5) 0.61273(14) 0.5291(2) 0.0320(8) Uani 1 1 d . . . . .
O2 O 0.8067(5) 0.57628(16) 0.9414(3) 0.0531(9) Uani 1 1 d . . . . .
C2 C 1.0743(9) 0.7585(2) 0.7308(4) 0.0581(16) Uani 1 1 d . . . . .
H2A H 1.191596 0.760504 0.700246 0.070 Uiso 1 1 calc R U . . .
C3 C 0.9868(10) 0.7039(2) 0.7456(4) 0.0615(17) Uani 1 1 d . . . . .
H3A H 1.044218 0.670220 0.722690 0.074 Uiso 1 1 calc R U . . .
O3 O 0.7921(5) 0.89541(15) 0.6506(3) 0.0514(9) Uani 1 1 d . . . . .
O4 O 1.0636(5) 0.94816(14) 0.6386(2) 0.0448(8) Uani 1 1 d . . . . .
C4 C 0.7339(7) 0.7495(2) 0.8236(4) 0.0474(13) Uani 1 1 d . . . . .
H4A H 0.619039 0.747449 0.856013 0.057 Uiso 1 1 calc R U . . .
C5 C 1.0776(7) 0.8681(2) 0.7434(4) 0.0480(12) Uani 1 1 d . . . . .
H5A H 1.209694 0.861967 0.722913 0.058 Uiso 1 1 calc R U . . .
H5B H 1.088924 0.889429 0.802371 0.058 Uiso 1 1 calc R U . . .
O5 O 0.3120(4) 0.97428(12) 0.46332(19) 0.0308(6) Uani 1 1 d . . . . .
O6 O 0.4734(4) 0.60612(15) 0.3778(2) 0.0419(8) Uani 1 1 d . . . . .
C6 C 0.2689(7) 0.8224(2) 0.4958(4) 0.0466(12) Uani 1 1 d . . . . .
H6A H 0.190047 0.852716 0.471672 0.056 Uiso 1 1 calc R U . . .
C7 C 0.8169(7) 0.6995(2) 0.7938(3) 0.0430(11) Uani 1 1 d . . . . .
C8 C 0.8150(7) 0.8033(2) 0.8071(3) 0.0428(11) Uani 1 1 d . . . . .
H8A H 0.751859 0.836698 0.827531 0.051 Uiso 1 1 calc R U . . .
C9 C 1.1083(7) 0.4871(2) 0.3844(3) 0.0419(12) Uani 1 1 d . . . . .
H9A H 1.080082 0.495044 0.321045 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5507(7) 0.7915(2) 0.5714(3) 0.0431(12) Uani 1 1 d . . . . .
H10A H 0.672225 0.799774 0.601375 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2017(7) 0.76545(19) 0.4846(3) 0.0408(11) Uani 1 1 d . . . . .
H11A H 0.079439 0.758330 0.454568 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8587(8) 0.59775(19) 0.8654(3) 0.0393(11) Uani 1 1 d . . . . .
C13 C 0.9873(6) 0.80939(19) 0.7612(3) 0.0344(10) Uani 1 1 d . . . . .
C14 C 0.9667(7) 0.90611(18) 0.6712(3) 0.0332(10) Uani 1 1 d . . . . .
C15 C 0.8013(6) 0.53757(19) 0.4270(3) 0.0337(10) Uani 1 1 d . . . . .
H15A H 0.771002 0.546028 0.364027 0.040 Uiso 1 1 calc R U . . .
C16 C 1.2742(7) 0.4577(2) 0.4112(3) 0.0431(12) Uani 1 1 d . . . . .
H16A H 1.352(8) 0.445(2) 0.368(4) 0.062(17) Uiso 1 1 d . . . . .
C17 C 0.4941(7) 0.73352(19) 0.5625(3) 0.0397(11) Uani 1 1 d . . . . .
H17A H 0.576363 0.704039 0.586693 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2408(6) 0.65710(18) 0.5080(3) 0.0340(10) Uani 1 1 d . . . . .
H18A H 0.134183 0.651735 0.549733 0.041 Uiso 1 1 calc R U . . .
H18B H 0.187685 0.651307 0.444113 0.041 Uiso 1 1 calc R U . . .
C19 C 0.9772(6) 0.50602(19) 0.4523(3) 0.0306(9) Uani 1 1 d . . . . .
C20 C 0.6776(6) 0.55546(18) 0.4927(3) 0.0311(9) Uani 1 1 d . . . . .
C21 C 0.3159(6) 0.71930(18) 0.5177(3) 0.0292(9) Uani 1 1 d . . . . .
C22 C 0.5045(6) 0.59260(18) 0.4609(3) 0.0313(9) 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
Cd1 O5 2.242(3) . ?
Cd1 O3 2.250(3) . ?
Cd1 O5 2.298(3) 3_676 ?
Cd1 O2 2.354(3) 4_575 ?
Cd1 N1 2.359(4) . ?
Cd1 O1W 2.418(4) . ?
Cd1 Cd1 3.4466(6) 3_676 ?
Cd1 Cd2 3.4708(3) 1_655 ?
N1 C10 1.327(6) . ?
N1 C6 1.335(6) . ?
O1 C12 1.236(6) . ?
C1 C12 1.506(7) . ?
C1 C7 1.520(7) . ?
Cd2 O5 2.290(3) . ?
Cd2 O5 2.290(3) 3_576 ?
Cd2 O2 2.312(4) 4_475 ?
Cd2 O2 2.312(4) 2_656 ?
Cd2 O4 2.323(3) 3_676 ?
Cd2 O4 2.323(3) 1_455 ?
N2 C22 1.357(5) . ?
N2 C18 1.454(5) . ?
O2 C12 1.255(5) . ?
C2 C13 1.384(7) . ?
C2 C3 1.401(8) . ?
C3 C7 1.379(7) . ?
O3 C14 1.234(5) . ?
O4 C14 1.266(5) . ?
C4 C7 1.353(7) . ?
C4 C8 1.370(7) . ?
C5 C13 1.502(6) . ?
C5 C14 1.516(6) . ?
O6 C22 1.230(5) . ?
C6 C11 1.385(6) . ?
C8 C13 1.378(6) . ?
C9 C16 1.352(6) . ?
C9 C19 1.417(6) . ?
C10 C17 1.383(6) . ?
C11 C21 1.378(6) . ?
C15 C20 1.354(6) . ?
C15 C19 1.427(6) . ?
C16 C20 1.423(6) 3_766 ?
C17 C21 1.379(6) . ?
C18 C21 1.513(6) . ?
C19 C19 1.405(8) 3_766 ?
C20 C22 1.502(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 O3 173.87(12) . . ?
O5 Cd1 O5 81.24(11) . 3_676 ?
O3 Cd1 O5 98.41(11) . 3_676 ?
O5 Cd1 O2 102.62(12) . 4_575 ?
O3 Cd1 O2 83.13(13) . 4_575 ?
O5 Cd1 O2 75.03(11) 3_676 4_575 ?
O5 Cd1 N1 96.54(12) . . ?
O3 Cd1 N1 84.71(12) . . ?
O5 Cd1 N1 171.20(12) 3_676 . ?
O2 Cd1 N1 97.29(13) 4_575 . ?
O5 Cd1 O1W 94.82(13) . . ?
O3 Cd1 O1W 79.04(14) . . ?
O5 Cd1 O1W 87.54(11) 3_676 . ?
O2 Cd1 O1W 152.92(13) 4_575 . ?
N1 Cd1 O1W 101.16(13) . . ?
O5 Cd1 Cd1 41.22(7) . 3_676 ?
O3 Cd1 Cd1 138.11(9) . 3_676 ?
O5 Cd1 Cd1 40.01(7) 3_676 3_676 ?
O2 Cd1 Cd1 88.28(9) 4_575 3_676 ?
N1 Cd1 Cd1 137.14(9) . 3_676 ?
O1W Cd1 Cd1 91.50(10) . 3_676 ?
O5 Cd1 Cd2 109.59(7) . 1_655 ?
O3 Cd1 Cd2 73.28(8) . 1_655 ?
O5 Cd1 Cd2 40.76(7) 3_676 1_655 ?
O2 Cd1 Cd2 41.47(9) 4_575 1_655 ?
N1 Cd1 Cd2 134.11(9) . 1_655 ?
O1W Cd1 Cd2 112.99(10) . 1_655 ?
Cd1 Cd1 Cd2 73.324(10) 3_676 1_655 ?
C10 N1 C6 116.4(4) . . ?
C10 N1 Cd1 120.9(3) . . ?
C6 N1 Cd1 122.5(3) . . ?
C12 C1 C7 114.5(4) . . ?
O5 Cd2 O5 180.0 . 3_576 ?
O5 Cd2 O2 103.99(11) . 4_475 ?
O5 Cd2 O2 76.01(11) 3_576 4_475 ?
O5 Cd2 O2 76.01(11) . 2_656 ?
O5 Cd2 O2 103.99(11) 3_576 2_656 ?
O2 Cd2 O2 180.0 4_475 2_656 ?
O5 Cd2 O4 94.04(11) . 3_676 ?
O5 Cd2 O4 85.96(11) 3_576 3_676 ?
O2 Cd2 O4 89.95(12) 4_475 3_676 ?
O2 Cd2 O4 90.05(12) 2_656 3_676 ?
O5 Cd2 O4 85.96(11) . 1_455 ?
O5 Cd2 O4 94.04(11) 3_576 1_455 ?
O2 Cd2 O4 90.05(12) 4_475 1_455 ?
O2 Cd2 O4 89.95(12) 2_656 1_455 ?
O4 Cd2 O4 180.00(9) 3_676 1_455 ?
O5 Cd2 Cd1 139.06(7) . 1_455 ?
O5 Cd2 Cd1 40.94(7) 3_576 1_455 ?
O2 Cd2 Cd1 42.41(8) 4_475 1_455 ?
O2 Cd2 Cd1 137.59(8) 2_656 1_455 ?
O4 Cd2 Cd1 105.88(8) 3_676 1_455 ?
O4 Cd2 Cd1 74.12(8) 1_455 1_455 ?
O5 Cd2 Cd1 40.94(7) . 3_676 ?
O5 Cd2 Cd1 139.06(7) 3_576 3_676 ?
O2 Cd2 Cd1 137.59(8) 4_475 3_676 ?
O2 Cd2 Cd1 42.41(8) 2_656 3_676 ?
O4 Cd2 Cd1 74.12(8) 3_676 3_676 ?
O4 Cd2 Cd1 105.88(8) 1_455 3_676 ?
Cd1 Cd2 Cd1 180.0 1_455 3_676 ?
C22 N2 C18 120.5(4) . . ?
C12 O2 Cd2 115.1(3) . 2_646 ?
C12 O2 Cd1 147.7(3) . 4_576 ?
Cd2 O2 Cd1 96.12(13) 2_646 4_576 ?
C13 C2 C3 120.4(5) . . ?
C7 C3 C2 121.0(5) . . ?
C14 O3 Cd1 135.5(3) . . ?
C14 O4 Cd2 128.3(3) . 1_655 ?
C7 C4 C8 121.6(5) . . ?
C13 C5 C14 115.6(4) . . ?
Cd1 O5 Cd2 131.37(13) . . ?
Cd1 O5 Cd1 98.76(10) . 3_676 ?
Cd2 O5 Cd1 98.30(10) . 3_676 ?
N1 C6 C11 123.4(4) . . ?
C4 C7 C3 117.9(5) . . ?
C4 C7 C1 119.9(5) . . ?
C3 C7 C1 122.2(5) . . ?
C4 C8 C13 122.2(5) . . ?
C16 C9 C19 120.3(4) . . ?
N1 C10 C17 123.6(4) . . ?
C21 C11 C6 120.1(4) . . ?
O1 C12 O2 120.6(5) . . ?
O1 C12 C1 120.9(4) . . ?
O2 C12 C1 118.5(5) . . ?
C8 C13 C2 116.9(4) . . ?
C8 C13 C5 122.4(4) . . ?
C2 C13 C5 120.7(4) . . ?
O3 C14 O4 125.2(4) . . ?
O3 C14 C5 119.2(4) . . ?
O4 C14 C5 115.6(4) . . ?
C20 C15 C19 121.4(4) . . ?
C9 C16 C20 121.7(4) . 3_766 ?
C21 C17 C10 120.1(4) . . ?
N2 C18 C21 113.9(4) . . ?
C19 C19 C9 119.0(5) 3_766 . ?
C19 C19 C15 118.9(5) 3_766 . ?
C9 C19 C15 122.1(4) . . ?
C15 C20 C16 118.7(4) . 3_766 ?
C15 C20 C22 117.9(4) . . ?
C16 C20 C22 123.2(4) 3_766 . ?
C11 C21 C17 116.5(4) . . ?
C11 C21 C18 120.3(4) . . ?
C17 C21 C18 123.2(4) . . ?
O6 C22 N2 121.8(4) . . ?
O6 C22 C20 121.6(4) . . ?
N2 C22 C20 116.5(4) . . ?

_refine_diff_density_max         1.149
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2090195'
loop_
_audit_author_name
_audit_author_address
'Ya xuan Chen'
;Bohai University
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H26 N4 O6 Zn'
_chemical_formula_weight         639.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.033(5)
_cell_length_b                   9.906(5)
_cell_length_c                   19.233(5)
_cell_angle_alpha                98.940(5)
_cell_angle_beta                 96.928(5)
_cell_angle_gamma                115.762(5)
_cell_volume                     1496.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2034
_cell_measurement_theta_min      1.096
_cell_measurement_theta_max      28.315

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   0.880
_exptl_transmission_factor_max   0.910
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.873
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_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            10935
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.096
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7402
_reflns_number_gt                4639
_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-2014/7 (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)+(0.1359P)²+0.5044P] 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         7402
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2410
_refine_ls_wR_factor_gt          0.2074
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.09602(6) 0.13421(6) 0.11847(3) 0.0324(2) Uani 1 1 d . . . . .
O1 O -0.1388(4) -0.0091(4) 0.0724(2) 0.0383(8) Uani 1 1 d . . . . .
N1 N 0.2180(5) 0.0026(5) 0.1323(2) 0.0366(10) Uani 1 1 d . . . . .
C1 C 0.1301(7) -0.1503(6) 0.1205(3) 0.0479(15) Uani 1 1 d . . . . .
H1A H 0.0237 -0.1998 0.0906 0.057 Uiso 1 1 calc R U . . .
N2 N 0.5885(5) -0.1765(5) 0.2698(2) 0.0385(10) Uani 1 1 d . . . . .
H2B H 0.6652 -0.1621 0.2451 0.046 Uiso 1 1 calc R U . . .
O2 O -0.1741(5) -0.1047(5) 0.1691(2) 0.0539(11) Uani 1 1 d . . . . .
C2 C 0.1925(7) -0.2377(6) 0.1514(3) 0.0465(14) Uani 1 1 d . . . . .
H2A H 0.1263 -0.3437 0.1434 0.056 Uiso 1 1 calc R U . . .
O3 O -0.6173(5) -0.6387(4) 0.1310(2) 0.0519(10) Uani 1 1 d . . . . .
N3 N 1.6845(5) 0.3469(5) 0.5424(2) 0.0446(11) Uani 1 1 d . . . . .
H3A H 1.6115 0.2889 0.5636 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3538(6) -0.1673(5) 0.1942(3) 0.0313(10) Uani 1 1 d . . . . .
O4 O -0.8581(4) -0.7151(4) 0.0566(2) 0.0480(10) Uani 1 1 d . . . . .
N4 N 1.8905(5) 0.7467(5) 0.7795(2) 0.0344(9) Uani 1 1 d . . . . .
C4 C 0.4472(6) -0.0112(6) 0.2003(3) 0.0357(11) Uani 1 1 d . . . . .
H4A H 0.5587 0.0401 0.2252 0.043 Uiso 1 1 calc R U . . .
O5 O 0.5279(5) -0.1412(5) 0.3798(2) 0.0519(10) Uani 1 1 d . . . . .
C5 C 0.3759(6) 0.0683(6) 0.1696(3) 0.0370(11) Uani 1 1 d . . . . .
H5A H 0.4412 0.1738 0.1752 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4130(6) -0.2598(6) 0.2334(3) 0.0373(11) Uani 1 1 d . . . . .
H6A H 0.3450 -0.2934 0.2687 0.045 Uiso 1 1 calc R U . . .
H6B H 0.3956 -0.3512 0.1993 0.045 Uiso 1 1 calc R U . . .
O6 O 1.7326(5) 0.4131(6) 0.4375(2) 0.0702(14) Uani 1 1 d . . . . .
C7 C 0.6333(6) -0.1205(6) 0.3426(3) 0.0365(11) Uani 1 1 d . . . . .
C8 C 0.8166(6) -0.0254(6) 0.3747(3) 0.0351(11) Uani 1 1 d . . . . .
C9 C 0.9391(6) -0.0372(6) 0.3430(3) 0.0370(11) Uani 1 1 d . . . . .
H9A H 0.9088 -0.1063 0.2989 0.044 Uiso 1 1 calc R U . . .
C10 C 1.1106(6) 0.0533(6) 0.3759(3) 0.0351(11) Uani 1 1 d . . . . .
C11 C 1.2405(7) 0.0428(7) 0.3434(3) 0.0452(13) Uani 1 1 d . . . . .
H11A H 1.2118 -0.0278 0.2999 0.054 Uiso 1 1 calc R U . . .
C12 C 1.4058(7) 0.1344(7) 0.3751(3) 0.0452(13) Uani 1 1 d . . . . .
H12A H 1.4887 0.1269 0.3528 0.054 Uiso 1 1 calc R U . . .
C13 C 1.4515(6) 0.2407(6) 0.4418(3) 0.0366(11) Uani 1 1 d . . . . .
C14 C 1.3303(7) 0.2525(6) 0.4750(3) 0.0394(12) Uani 1 1 d . . . . .
H14A H 1.3618 0.3212 0.5194 0.047 Uiso 1 1 calc R U . . .
C15 C 1.1576(6) 0.1611(6) 0.4424(3) 0.0368(11) Uani 1 1 d . . . . .
C16 C 1.0253(7) 0.1717(7) 0.4737(3) 0.0459(13) Uani 1 1 d . . . . .
H16A H 1.0527 0.2420 0.5172 0.055 Uiso 1 1 calc R U . . .
C17 C 0.8639(7) 0.0829(6) 0.4416(3) 0.0433(13) Uani 1 1 d . . . . .
H17A H 0.7810 0.0919 0.4632 0.052 Uiso 1 1 calc R U . . .
C18 C 1.6358(7) 0.3412(6) 0.4740(3) 0.0431(13) Uani 1 1 d . . . . .
C19 C 1.8540(6) 0.4453(7) 0.5836(3) 0.0521(16) Uani 1 1 d . . . . .
H19A H 1.9206 0.5054 0.5532 0.062 Uiso 1 1 calc R U . . .
H19B H 1.9031 0.3812 0.5974 0.062 Uiso 1 1 calc R U . . .
C20 C 1.8644(6) 0.5530(6) 0.6499(3) 0.0357(11) Uani 1 1 d . . . . .
C21 C 2.0175(6) 0.6466(7) 0.6977(3) 0.0463(14) Uani 1 1 d . . . . .
H21A H 2.1153 0.6460 0.6876 0.056 Uiso 1 1 calc R U . . .
C22 C 2.0241(6) 0.7406(6) 0.7603(3) 0.0441(13) Uani 1 1 d . . . . .
H22A H 2.1285 0.8034 0.7908 0.053 Uiso 1 1 calc R U . . .
C23 C 1.7439(6) 0.6595(6) 0.7324(3) 0.0388(12) Uani 1 1 d . . . . .
H23A H 1.6482 0.6634 0.7435 0.047 Uiso 1 1 calc R U . . .
C24 C 1.7273(6) 0.5636(6) 0.6680(3) 0.0381(12) Uani 1 1 d . . . . .
H24A H 1.6226 0.5063 0.6370 0.046 Uiso 1 1 calc R U . . .
C25 C -0.3982(5) -0.2251(5) 0.0672(3) 0.0292(10) Uani 1 1 d . . . . .
C26 C -0.4684(6) -0.3622(5) 0.0890(3) 0.0316(10) Uani 1 1 d . . . . .
H26A H -0.4067 -0.3795 0.1258 0.038 Uiso 1 1 calc R U . . .
C27 C -0.6319(6) -0.4747(5) 0.0559(3) 0.0323(11) Uani 1 1 d . . . . .
C28 C -0.7046(7) -0.6184(6) 0.0826(3) 0.0388(12) Uani 1 1 d . . . . .
C29 C -0.7214(6) -0.4460(6) 0.0016(3) 0.0366(11) Uani 1 1 d . . . . .
H29A H -0.8315 -0.5194 -0.0195 0.044 Uiso 1 1 calc R U . . .
C30 C -0.6518(6) -0.3113(6) -0.0223(3) 0.0385(12) Uani 1 1 d . . . . .
C31 C -0.7517(8) -0.2854(8) -0.0824(4) 0.0658(19) Uani 1 1 d . . . . .
H31A H -0.6848 -0.1869 -0.0920 0.099 Uiso 1 1 calc R U . . .
H31B H -0.7828 -0.3650 -0.1249 0.099 Uiso 1 1 calc R U . . .
H31C H -0.8513 -0.2877 -0.0686 0.099 Uiso 1 1 calc R U . . .
C32 C -0.4874(6) -0.2026(5) 0.0115(3) 0.0362(11) Uani 1 1 d . . . . .
H32A H -0.4371 -0.1122 -0.0042 0.043 Uiso 1 1 calc R U . . .
C33 C -0.2248(6) -0.1041(5) 0.1063(3) 0.0321(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
Zn1 O1 1.959(3) . ?
Zn1 O4 1.988(4) 1_665 ?
Zn1 N1 2.066(4) . ?
Zn1 N4 2.087(4) 2_766 ?
Zn1 C28 2.591(5) 1_665 ?
O1 C33 1.261(6) . ?
N1 C5 1.332(6) . ?
N1 C1 1.334(6) . ?
C1 C2 1.387(7) . ?
N2 C7 1.364(7) . ?
N2 C6 1.448(6) . ?
O2 C33 1.242(6) . ?
C2 C3 1.392(6) . ?
O3 C28 1.244(7) . ?
N3 C18 1.320(7) . ?
N3 C19 1.447(6) . ?
C3 C4 1.380(7) . ?
C3 C6 1.496(7) . ?
O4 C28 1.272(6) . ?
O4 Zn1 1.988(4) 1_445 ?
N4 C22 1.327(7) . ?
N4 C23 1.339(6) . ?
N4 Zn1 2.087(4) 2_766 ?
C4 C5 1.370(7) . ?
O5 C7 1.225(6) . ?
O6 C18 1.236(7) . ?
C7 C8 1.492(7) . ?
C8 C9 1.366(7) . ?
C8 C17 1.424(7) . ?
C9 C10 1.408(7) . ?
C10 C15 1.418(7) . ?
C10 C11 1.429(7) . ?
C11 C12 1.362(7) . ?
C12 C13 1.414(7) . ?
C13 C14 1.371(7) . ?
C13 C18 1.505(7) . ?
C14 C15 1.416(7) . ?
C15 C16 1.437(7) . ?
C16 C17 1.334(7) . ?
C19 C20 1.494(7) . ?
C20 C24 1.368(7) . ?
C20 C21 1.390(7) . ?
C21 C22 1.379(8) . ?
C23 C24 1.387(7) . ?
C25 C32 1.367(7) . ?
C25 C26 1.384(6) . ?
C25 C33 1.503(6) . ?
C26 C27 1.397(6) . ?
C27 C29 1.383(7) . ?
C27 C28 1.489(7) . ?
C28 Zn1 2.591(5) 1_445 ?
C29 C30 1.386(7) . ?
C30 C32 1.395(6) . ?
C30 C31 1.502(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 99.30(15) . 1_665 ?
O1 Zn1 N1 106.92(16) . . ?
O4 Zn1 N1 126.52(17) 1_665 . ?
O1 Zn1 N4 110.01(16) . 2_766 ?
O4 Zn1 N4 105.87(16) 1_665 2_766 ?
N1 Zn1 N4 107.46(16) . 2_766 ?
O1 Zn1 C28 127.87(17) . 1_665 ?
O4 Zn1 C28 28.58(16) 1_665 1_665 ?
N1 Zn1 C28 109.13(18) . 1_665 ?
N4 Zn1 C28 93.55(16) 2_766 1_665 ?
C33 O1 Zn1 117.9(3) . . ?
C5 N1 C1 117.4(4) . . ?
C5 N1 Zn1 120.3(3) . . ?
C1 N1 Zn1 120.2(3) . . ?
N1 C1 C2 122.1(5) . . ?
C7 N2 C6 120.8(4) . . ?
C1 C2 C3 120.2(5) . . ?
C18 N3 C19 123.6(5) . . ?
C4 C3 C2 116.4(5) . . ?
C4 C3 C6 123.8(4) . . ?
C2 C3 C6 119.6(4) . . ?
C28 O4 Zn1 103.1(3) . 1_445 ?
C22 N4 C23 116.0(4) . . ?
C22 N4 Zn1 121.8(3) . 2_766 ?
C23 N4 Zn1 121.9(3) . 2_766 ?
C5 C4 C3 120.0(4) . . ?
N1 C5 C4 123.5(5) . . ?
N2 C6 C3 113.7(4) . . ?
O5 C7 N2 121.7(5) . . ?
O5 C7 C8 121.2(5) . . ?
N2 C7 C8 117.1(4) . . ?
C9 C8 C17 119.1(5) . . ?
C9 C8 C7 123.2(5) . . ?
C17 C8 C7 117.7(5) . . ?
C8 C9 C10 121.3(5) . . ?
C9 C10 C15 119.6(5) . . ?
C9 C10 C11 122.0(5) . . ?
C15 C10 C11 118.3(5) . . ?
C12 C11 C10 121.1(5) . . ?
C11 C12 C13 120.1(5) . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 C18 121.5(5) . . ?
C12 C13 C18 118.1(5) . . ?
C13 C14 C15 120.6(5) . . ?
C14 C15 C10 119.3(5) . . ?
C14 C15 C16 123.1(5) . . ?
C10 C15 C16 117.5(5) . . ?
C17 C16 C15 121.4(5) . . ?
C16 C17 C8 121.1(5) . . ?
O6 C18 N3 123.4(5) . . ?
O6 C18 C13 120.7(5) . . ?
N3 C18 C13 115.9(5) . . ?
N3 C19 C20 113.9(4) . . ?
C24 C20 C21 116.4(5) . . ?
C24 C20 C19 123.1(4) . . ?
C21 C20 C19 120.5(5) . . ?
C22 C21 C20 119.9(5) . . ?
N4 C22 C21 124.0(4) . . ?
N4 C23 C24 123.4(5) . . ?
C20 C24 C23 120.3(4) . . ?
C32 C25 C26 119.7(4) . . ?
C32 C25 C33 121.8(4) . . ?
C26 C25 C33 118.5(4) . . ?
C25 C26 C27 120.0(4) . . ?
C29 C27 C26 118.9(4) . . ?
C29 C27 C28 122.8(4) . . ?
C26 C27 C28 118.3(5) . . ?
O3 C28 O4 121.8(5) . . ?
O3 C28 C27 119.9(5) . . ?
O4 C28 C27 118.3(5) . . ?
O3 C28 Zn1 73.6(3) . 1_445 ?
O4 C28 Zn1 48.4(3) . 1_445 ?
C27 C28 Zn1 165.0(4) . 1_445 ?
C27 C29 C30 121.9(4) . . ?
C29 C30 C32 117.4(5) . . ?
C29 C30 C31 120.5(5) . . ?
C32 C30 C31 122.1(5) . . ?
C25 C32 C30 122.0(4) . . ?
O2 C33 O1 124.1(4) . . ?
O2 C33 C25 118.4(4) . . ?
O1 C33 C25 117.5(4) . . ?

_refine_diff_density_max         1.997
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_20201105_wcy01_0m
_database_code_depnum_ccdc_archive 'CCDC 2090193'
loop_
_audit_author_name
_audit_author_address
'Ya xuan Chen'
;Bohai University
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2021-05-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H20 Cd2 Cl8 N4 O10'
_chemical_formula_sum            'C40 H20 Cd2 Cl8 N4 O10'
_chemical_formula_weight         1225.00
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.8119(5)
_cell_length_b                   12.3498(12)
_cell_length_c                   34.966(4)
_cell_angle_alpha                90.387(2)
_cell_angle_beta                 93.527(2)
_cell_angle_gamma                93.290(2)
_cell_volume                     2070.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1494
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            12008
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.080
_diffrn_reflns_theta_max         25.080
_diffrn_reflns_theta_min         0.583
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4951
_reflns_number_total             7310
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²+1.7053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C4(H4A), C14(H14), C18(H18), C24(H24), C34(H34), C40(H40),
 C23(H23), C7(H7), C15(H15), C31(H31), C33(H33), C37(H37), C19(H19), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cd2 Cd -0.26035(13) 0.18031(5) 0.69504(2) 0.02255(19) Uani 1 1 d . . . . .
Cd1 Cd -0.41377(13) 0.27300(5) 0.80965(2) 0.02370(19) Uani 1 1 d . . . . .
Cl8 Cl 1.0453(5) 0.58471(19) 0.74959(7) 0.0389(6) Uani 1 1 d . . . . .
Cl5 Cl 0.2022(6) 0.4785(2) 0.61076(7) 0.0413(6) Uani 1 1 d . . . . .
Cl6 Cl 0.5844(6) 0.6929(2) 0.61198(7) 0.0458(7) Uani 1 1 d . . . . .
Cl7 Cl 1.0272(6) 0.73762(19) 0.68022(8) 0.0457(7) Uani 1 1 d . . . . .
Cl1 Cl 0.5763(6) -0.1441(2) 0.73633(8) 0.0448(7) Uani 1 1 d . . . . .
Cl4 Cl 0.1275(6) 0.0169(2) 0.88814(7) 0.0475(7) Uani 1 1 d . . . . .
Cl3 Cl 0.4385(7) -0.1975(2) 0.88587(8) 0.0548(8) Uani 1 1 d . . . . .
Cl2 Cl 0.6673(7) -0.2728(2) 0.80955(9) 0.0647(9) Uani 1 1 d . . . . .
O9 O 0.5993(13) 0.2952(4) 0.74422(16) 0.0273(14) Uani 1 1 d . . . . .
O2 O 0.1425(12) 0.2206(5) 0.81373(17) 0.0270(14) Uani 1 1 d . . . . .
O7 O 0.3823(12) 0.2587(5) 0.66084(17) 0.0271(14) Uani 1 1 d . . . . .
O1 O -0.2349(12) 0.1151(5) 0.82032(18) 0.0307(15) Uani 1 1 d . . . . .
O8 O 0.5860(14) 0.4399(5) 0.78030(17) 0.0343(16) Uani 1 1 d . . . . .
O4 O -0.0260(14) 0.0968(5) 0.74133(18) 0.0404(17) Uani 1 1 d . . . . .
O3 O 0.5684(13) 0.6903(5) 0.9887(2) 0.0421(18) Uani 1 1 d . . . . .
O6 O 0.0310(13) 0.3299(5) 0.68987(19) 0.0343(16) Uani 1 1 d . . . . .
O10 O 0.6101(14) -0.1757(5) 0.5168(2) 0.050(2) Uani 1 1 d . . . . .
O5 O 0.3743(14) 0.0658(5) 0.7154(2) 0.0412(17) Uani 1 1 d . . . . .
N3 N -0.1555(15) 0.0956(6) 0.6397(2) 0.0274(17) Uani 1 1 d . . . . .
N2 N 0.1348(16) 0.6418(5) 0.9664(2) 0.0311(19) Uani 1 1 d . . . . .
H2 H -0.034247 0.659351 0.961641 0.037 Uiso 1 1 calc R U . . .
N4 N 0.1856(15) -0.1389(6) 0.5347(2) 0.0306(19) Uani 1 1 d . . . . .
H4 H 0.016458 -0.162295 0.537544 0.037 Uiso 1 1 calc R U . . .
C1 C -0.0550(17) -0.4762(7) 0.5161(2) 0.0231(19) Uani 1 1 d . . . . .
C4 C 0.0424(17) -0.3701(7) 0.5277(2) 0.025(2) Uani 1 1 d . . . . .
H4A H -0.030575 -0.337358 0.548607 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4403(18) 0.4407(7) 0.6806(2) 0.0239(19) Uani 1 1 d . . . . .
N1 N -0.2718(18) 0.3640(6) 0.8654(2) 0.036(2) Uani 1 1 d . . . . .
C8 C 0.6157(17) 0.4680(6) 0.7131(2) 0.0211(19) Uani 1 1 d . . . . .
C10 C 0.2809(17) -0.0066(6) 0.7771(2) 0.0212(19) Uani 1 1 d . . . . .
C12 C 0.1098(19) 0.0145(7) 0.5782(3) 0.028(2) Uani 1 1 d . . . . .
C14 C -0.3624(19) 1.1245(7) 0.9736(3) 0.028(2) Uani 1 1 d . . . . .
H14 H -0.508769 1.156108 0.960108 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2119(18) 0.0582(6) 0.7414(3) 0.0225(19) Uani 1 1 d . . . . .
C18 C -0.2784(18) 1.0267(6) 0.9619(2) 0.024(2) Uani 1 1 d . . . . .
H18 H -0.361107 0.994195 0.939642 0.029 Uiso 1 1 calc R U . . .
C20 C 0.2475(17) -0.3146(7) 0.5078(2) 0.0237(19) Uani 1 1 d . . . . .
C22 C 0.2284(18) 0.8216(6) 0.9937(2) 0.0235(19) Uani 1 1 d . . . . .
C24 C 0.2612(19) -0.4657(7) 0.4640(2) 0.026(2) Uani 1 1 d . . . . .
H24 H 0.333809 -0.496858 0.442758 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3609(19) -0.2036(7) 0.5204(3) 0.031(2) Uani 1 1 d . . . . .
C28 C 0.0242(19) 0.4766(7) 0.9253(3) 0.030(2) Uani 1 1 d . . . . .
C30 C 0.0191(19) 0.1276(7) 0.8146(2) 0.025(2) Uani 1 1 d . . . . .
C32 C -0.0663(17) 0.9740(7) 0.9833(2) 0.0224(19) Uani 1 1 d . . . . .
C34 C 0.3544(19) -0.3631(7) 0.4760(3) 0.030(2) Uani 1 1 d . . . . .
H34 H 0.490636 -0.325347 0.462851 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4334(18) 0.5104(7) 0.6496(2) 0.0226(19) Uani 1 1 d . . . . .
C38 C 0.1825(17) 0.0272(7) 0.8120(2) 0.0236(19) Uani 1 1 d . . . . .
C40 C 0.0222(19) 0.8708(7) 0.9725(2) 0.026(2) Uani 1 1 d . . . . .
H40 H -0.061166 0.835894 0.950703 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3220(19) 0.7141(7) 0.9822(2) 0.026(2) Uani 1 1 d . . . . .
C21 C 0.6024(18) 0.3982(7) 0.7486(3) 0.027(2) Uani 1 1 d . . . . .
C11 C 0.2385(18) -0.0297(7) 0.8453(2) 0.025(2) Uani 1 1 d . . . . .
C23 C -0.004(2) 0.3661(7) 0.9253(3) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.075368 0.326851 0.945403 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3824(19) -0.1224(7) 0.8446(3) 0.029(2) Uani 1 1 d . . . . .
C25 C 0.6025(19) 0.6054(7) 0.6503(3) 0.029(2) Uani 1 1 d . . . . .
C13 C 0.4380(18) -0.0990(7) 0.7770(3) 0.027(2) Uani 1 1 d . . . . .
C27 C 0.2644(19) 0.3327(7) 0.6766(3) 0.027(2) Uani 1 1 d . . . . .
C7 C -0.125(2) 0.1544(8) 0.6084(3) 0.038(3) Uani 1 1 d . . . . .
H7 H -0.199806 0.222086 0.606930 0.045 Uiso 1 1 calc R U . . .
C29 C 0.212(2) 0.5337(7) 0.9569(3) 0.041(3) Uani 1 1 d . . . . .
H29A H 0.208206 0.489919 0.979756 0.049 Uiso 1 1 calc R U . . .
H29B H 0.401515 0.538178 0.948937 0.049 Uiso 1 1 calc R U . . .
C15 C 0.017(2) 0.1179(8) 0.5776(3) 0.045(3) Uani 1 1 d . . . . .
H15 H 0.048601 0.162917 0.556867 0.054 Uiso 1 1 calc R U . . .
C31 C 0.065(2) -0.0485(7) 0.6100(3) 0.045(3) Uani 1 1 d . . . . .
H31 H 0.123867 -0.118896 0.611428 0.054 Uiso 1 1 calc R U . . .
C2 C 0.275(2) -0.0271(7) 0.5457(3) 0.041(3) Uani 1 1 d . . . . .
H2A H 0.250621 0.019341 0.523635 0.049 Uiso 1 1 calc R U . . .
H2B H 0.471853 -0.023636 0.553790 0.049 Uiso 1 1 calc R U . . .
C33 C -0.152(2) 0.3141(7) 0.8950(3) 0.043(3) Uani 1 1 d . . . . .
H33 H -0.169129 0.238758 0.895222 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7945(18) 0.5597(7) 0.7127(3) 0.025(2) Uani 1 1 d . . . . .
C35 C 0.7930(18) 0.6278(7) 0.6813(3) 0.029(2) Uani 1 1 d . . . . .
C9 C 0.486(2) -0.1575(7) 0.8106(3) 0.032(2) Uani 1 1 d . . . . .
C37 C -0.104(3) 0.5317(8) 0.8958(3) 0.048(3) Uani 1 1 d . . . . .
H37 H -0.095082 0.607072 0.895491 0.057 Uiso 1 1 calc R U . . .
C19 C -0.071(3) -0.0030(8) 0.6402(3) 0.048(3) Uani 1 1 d . . . . .
H19 H -0.101690 -0.045269 0.661639 0.058 Uiso 1 1 calc R U . . .
C39 C -0.245(2) 0.4722(8) 0.8667(3) 0.046(3) Uani 1 1 d . . . . .
H39 H -0.328164 0.509836 0.846444 0.056 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
Cd2 O9 2.376(6) 1_455 ?
Cd2 O7 2.297(6) 1_455 ?
Cd2 O4 2.211(6) . ?
Cd2 O6 2.269(6) . ?
Cd2 O5 2.341(7) 1_455 ?
Cd2 N3 2.290(7) . ?
Cd1 O9 2.311(6) 1_455 ?
Cd1 O2 2.209(6) 1_455 ?
Cd1 O1 2.201(6) . ?
Cd1 O8 2.309(6) 1_455 ?
Cd1 N1 2.292(7) . ?
Cl8 C17 1.726(9) . ?
Cl5 C36 1.730(9) . ?
Cl6 C25 1.729(9) . ?
Cl7 C35 1.715(9) . ?
Cl1 C13 1.710(9) . ?
Cl4 C11 1.726(9) . ?
Cl3 C3 1.737(9) . ?
Cl2 C9 1.713(9) . ?
O9 C21 1.279(10) . ?
O2 C30 1.263(10) . ?
O7 C27 1.246(10) . ?
O1 C30 1.252(10) . ?
O8 C21 1.227(10) . ?
O4 C16 1.265(10) . ?
O3 C5 1.245(11) . ?
O6 C27 1.240(10) . ?
O10 C26 1.243(11) . ?
O5 C16 1.233(10) . ?
N3 C7 1.330(11) . ?
N3 C19 1.307(11) . ?
N2 H2 0.8600 . ?
N2 C5 1.325(11) . ?
N2 C29 1.447(10) . ?
N4 H4 0.8600 . ?
N4 C26 1.313(11) . ?
N4 C2 1.463(11) . ?
C1 C1 1.413(16) 2_546 ?
C1 C4 1.414(12) . ?
C1 C24 1.412(12) 2_546 ?
C4 H4A 0.9300 . ?
C4 C20 1.392(12) . ?
C6 C8 1.401(12) . ?
C6 C36 1.388(12) . ?
C6 C27 1.539(12) . ?
N1 C33 1.325(12) . ?
N1 C39 1.336(12) . ?
C8 C21 1.520(12) . ?
C8 C17 1.383(12) . ?
C10 C16 1.517(12) . ?
C10 C38 1.405(11) . ?
C10 C13 1.405(11) . ?
C12 C15 1.376(12) . ?
C12 C31 1.383(13) . ?
C12 C2 1.529(12) . ?
C14 H14 0.9300 . ?
C14 C18 1.364(11) . ?
C14 C22 1.419(12) 2_577 ?
C18 H18 0.9300 . ?
C18 C32 1.418(12) . ?
C20 C26 1.499(12) . ?
C20 C34 1.398(12) . ?
C22 C40 1.374(12) . ?
C22 C5 1.487(11) . ?
C24 H24 0.9300 . ?
C24 C34 1.374(12) . ?
C28 C23 1.363(12) . ?
C28 C29 1.524(13) . ?
C28 C37 1.375(13) . ?
C30 C38 1.511(11) . ?
C32 C32 1.428(16) 2_577 ?
C32 C40 1.423(11) . ?
C34 H34 0.9300 . ?
C36 C25 1.389(12) . ?
C38 C11 1.385(12) . ?
C40 H40 0.9300 . ?
C11 C3 1.373(11) . ?
C23 H23 0.9300 . ?
C23 C33 1.376(13) . ?
C3 C9 1.394(12) . ?
C25 C35 1.391(13) . ?
C13 C9 1.395(13) . ?
C7 H7 0.9300 . ?
C7 C15 1.395(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C15 H15 0.9300 . ?
C31 H31 0.9300 . ?
C31 C19 1.406(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C33 H33 0.9300 . ?
C17 C35 1.385(12) . ?
C37 H37 0.9300 . ?
C37 C39 1.373(14) . ?
C19 H19 0.9300 . ?
C39 H39 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
O7 Cd2 O9 81.7(2) 1_455 1_455 ?
O7 Cd2 O5 82.6(2) 1_455 1_455 ?
O4 Cd2 O9 86.0(2) . 1_455 ?
O4 Cd2 O7 161.0(2) . 1_455 ?
O4 Cd2 O6 99.2(3) . . ?
O4 Cd2 O5 81.5(3) . 1_455 ?
O4 Cd2 N3 104.9(3) . . ?
O6 Cd2 O9 77.7(2) . 1_455 ?
O6 Cd2 O7 92.2(2) . 1_455 ?
O6 Cd2 O5 160.2(2) . 1_455 ?
O6 Cd2 N3 97.2(2) . . ?
O5 Cd2 O9 82.6(2) 1_455 1_455 ?
N3 Cd2 O9 168.7(2) . 1_455 ?
N3 Cd2 O7 88.5(2) . 1_455 ?
N3 Cd2 O5 101.8(3) . 1_455 ?
O2 Cd1 O9 100.3(2) 1_455 1_455 ?
O2 Cd1 O8 105.5(2) 1_455 1_455 ?
O2 Cd1 N1 107.1(3) 1_455 . ?
O1 Cd1 O9 104.2(2) . 1_455 ?
O1 Cd1 O2 98.1(2) . 1_455 ?
O1 Cd1 O8 151.6(2) . 1_455 ?
O1 Cd1 N1 100.9(3) . . ?
O8 Cd1 O9 56.5(2) 1_455 1_455 ?
N1 Cd1 O9 139.5(2) . 1_455 ?
N1 Cd1 O8 87.2(3) . 1_455 ?
Cd1 O9 Cd2 131.9(2) 1_655 1_655 ?
C21 O9 Cd2 133.6(5) . 1_655 ?
C21 O9 Cd1 90.2(5) . 1_655 ?
C30 O2 Cd1 131.9(5) . 1_655 ?
C27 O7 Cd2 117.9(6) . 1_655 ?
C30 O1 Cd1 106.5(5) . . ?
C21 O8 Cd1 91.6(5) . 1_655 ?
C16 O4 Cd2 129.4(6) . . ?
C27 O6 Cd2 126.1(5) . . ?
C16 O5 Cd2 140.3(6) . 1_655 ?
C7 N3 Cd2 119.0(6) . . ?
C19 N3 Cd2 120.9(6) . . ?
C19 N3 C7 118.6(8) . . ?
C5 N2 H2 119.6 . . ?
C5 N2 C29 120.7(8) . . ?
C29 N2 H2 119.6 . . ?
C26 N4 H4 119.7 . . ?
C26 N4 C2 120.7(8) . . ?
C2 N4 H4 119.7 . . ?
C1 C1 C4 119.2(9) 2_546 . ?
C24 C1 C1 119.8(10) 2_546 2_546 ?
C24 C1 C4 121.0(7) 2_546 . ?
C1 C4 H4A 120.0 . . ?
C20 C4 C1 120.0(8) . . ?
C20 C4 H4A 120.0 . . ?
C8 C6 C27 122.6(8) . . ?
C36 C6 C8 119.5(8) . . ?
C36 C6 C27 117.8(8) . . ?
C33 N1 Cd1 121.7(6) . . ?
C33 N1 C39 115.6(8) . . ?
C39 N1 Cd1 121.0(7) . . ?
C6 C8 C21 119.7(7) . . ?
C17 C8 C6 119.4(8) . . ?
C17 C8 C21 120.9(8) . . ?
C38 C10 C16 118.5(7) . . ?
C13 C10 C16 123.3(7) . . ?
C13 C10 C38 118.2(8) . . ?
C15 C12 C31 118.4(8) . . ?
C15 C12 C2 120.8(8) . . ?
C31 C12 C2 120.6(8) . . ?
C18 C14 H14 119.7 . . ?
C18 C14 C22 120.5(8) . 2_577 ?
C22 C14 H14 119.7 2_577 . ?
O4 C16 C10 112.7(7) . . ?
O5 C16 O4 126.3(9) . . ?
O5 C16 C10 120.9(8) . . ?
C14 C18 H18 119.6 . . ?
C14 C18 C32 120.8(8) . . ?
C32 C18 H18 119.6 . . ?
C4 C20 C26 121.0(8) . . ?
C4 C20 C34 120.1(8) . . ?
C34 C20 C26 119.0(8) . . ?
C14 C22 C5 119.0(8) 2_577 . ?
C40 C22 C14 119.8(8) . 2_577 ?
C40 C22 C5 121.1(8) . . ?
C1 C24 H24 120.0 2_546 . ?
C34 C24 C1 119.9(8) . 2_546 ?
C34 C24 H24 120.0 . . ?
O10 C26 N4 122.7(8) . . ?
O10 C26 C20 120.2(8) . . ?
N4 C26 C20 117.1(8) . . ?
C23 C28 C29 118.4(9) . . ?
C23 C28 C37 119.0(9) . . ?
C37 C28 C29 122.5(9) . . ?
O2 C30 C38 120.2(8) . . ?
O1 C30 O2 121.8(7) . . ?
O1 C30 C38 117.8(8) . . ?
C18 C32 C32 119.4(9) . 2_577 ?
C18 C32 C40 122.4(8) . . ?
C40 C32 C32 118.2(10) . 2_577 ?
C20 C34 H34 119.5 . . ?
C24 C34 C20 121.0(8) . . ?
C24 C34 H34 119.5 . . ?
C6 C36 Cl5 118.7(6) . . ?
C6 C36 C25 120.6(8) . . ?
C25 C36 Cl5 120.8(7) . . ?
C10 C38 C30 121.3(7) . . ?
C11 C38 C10 120.7(8) . . ?
C11 C38 C30 118.0(8) . . ?
C22 C40 C32 121.2(8) . . ?
C22 C40 H40 119.4 . . ?
C32 C40 H40 119.4 . . ?
O3 C5 N2 120.3(8) . . ?
O3 C5 C22 121.1(8) . . ?
N2 C5 C22 118.6(8) . . ?
O9 C21 Cd1 60.8(4) . 1_655 ?
O9 C21 C8 117.9(7) . . ?
O8 C21 Cd1 60.8(5) . 1_655 ?
O8 C21 O9 121.5(8) . . ?
O8 C21 C8 120.5(8) . . ?
C8 C21 Cd1 178.6(6) . 1_655 ?
C38 C11 Cl4 119.7(7) . . ?
C3 C11 Cl4 119.8(7) . . ?
C3 C11 C38 120.5(8) . . ?
C28 C23 H23 120.8 . . ?
C28 C23 C33 118.4(9) . . ?
C33 C23 H23 120.8 . . ?
C11 C3 Cl3 120.6(7) . . ?
C11 C3 C9 120.3(8) . . ?
C9 C3 Cl3 119.0(7) . . ?
C36 C25 Cl6 119.9(8) . . ?
C36 C25 C35 119.8(8) . . ?
C35 C25 Cl6 120.3(7) . . ?
C10 C13 Cl1 121.8(7) . . ?
C9 C13 Cl1 117.6(6) . . ?
C9 C13 C10 120.6(8) . . ?
O7 C27 C6 114.1(8) . . ?
O6 C27 O7 128.9(8) . . ?
O6 C27 C6 116.9(8) . . ?
N3 C7 H7 118.9 . . ?
N3 C7 C15 122.1(8) . . ?
C15 C7 H7 118.9 . . ?
N2 C29 C28 114.6(7) . . ?
N2 C29 H29A 108.6 . . ?
N2 C29 H29B 108.6 . . ?
C28 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C12 C15 C7 119.2(9) . . ?
C12 C15 H15 120.4 . . ?
C7 C15 H15 120.4 . . ?
C12 C31 H31 120.9 . . ?
C12 C31 C19 118.1(8) . . ?
C19 C31 H31 120.9 . . ?
N4 C2 C12 111.8(7) . . ?
N4 C2 H2A 109.2 . . ?
N4 C2 H2B 109.2 . . ?
C12 C2 H2A 109.2 . . ?
C12 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C33 C23 124.6(9) . . ?
N1 C33 H33 117.7 . . ?
C23 C33 H33 117.7 . . ?
C8 C17 Cl8 120.1(7) . . ?
C8 C17 C35 121.0(9) . . ?
C35 C17 Cl8 118.6(7) . . ?
C25 C35 Cl7 120.0(7) . . ?
C17 C35 Cl7 120.5(8) . . ?
C17 C35 C25 119.4(8) . . ?
C3 C9 Cl2 120.5(7) . . ?
C3 C9 C13 119.6(8) . . ?
C13 C9 Cl2 119.9(7) . . ?
C28 C37 H37 120.9 . . ?
C39 C37 C28 118.1(9) . . ?
C39 C37 H37 120.9 . . ?
N3 C19 C31 123.3(9) . . ?
N3 C19 H19 118.4 . . ?
C31 C19 H19 118.4 . . ?
N1 C39 C37 124.3(10) . . ?
N1 C39 H39 117.8 . . ?
C37 C39 H39 117.8 . . ?

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
Cd2 O9 C21 Cd1 -157.8(7) 1_655 . . 1_655 ?
Cd2 O9 C21 O8 -161.0(6) 1_655 . . . ?
Cd2 O9 C21 C8 21.4(12) 1_655 . . . ?
Cd2 O7 C27 O6 -105.7(10) 1_655 . . . ?
Cd2 O7 C27 C6 73.0(8) 1_655 . . . ?
Cd2 O4 C16 O5 5.1(13) . . . . ?
Cd2 O4 C16 C10 -172.0(5) . . . . ?
Cd2 O6 C27 O7 6.0(14) . . . . ?
Cd2 O6 C27 C6 -172.6(5) . . . . ?
Cd2 O5 C16 O4 89.7(13) 1_655 . . . ?
Cd2 O5 C16 C10 -93.4(10) 1_655 . . . ?
Cd2 N3 C7 C15 160.4(9) . . . . ?
Cd2 N3 C19 C31 -162.6(9) . . . . ?
Cd1 O9 C21 O8 -3.2(9) 1_655 . . . ?
Cd1 O9 C21 C8 179.2(7) 1_655 . . . ?
Cd1 O2 C30 O1 173.7(6) 1_655 . . . ?
Cd1 O2 C30 C38 -0.9(12) 1_655 . . . ?
Cd1 O1 C30 O2 17.4(10) . . . . ?
Cd1 O1 C30 C38 -167.9(6) . . . . ?
Cd1 O8 C21 O9 3.2(9) 1_655 . . . ?
Cd1 O8 C21 C8 -179.2(7) 1_655 . . . ?
Cd1 N1 C33 C23 163.8(9) . . . . ?
Cd1 N1 C39 C37 -164.5(9) . . . . ?
Cl8 C17 C35 Cl7 -2.5(10) . . . . ?
Cl8 C17 C35 C25 176.4(6) . . . . ?
Cl5 C36 C25 Cl6 -0.4(10) . . . . ?
Cl5 C36 C25 C35 -178.0(6) . . . . ?
Cl6 C25 C35 Cl7 -4.4(10) . . . . ?
Cl6 C25 C35 C17 176.7(6) . . . . ?
Cl1 C13 C9 Cl2 -2.4(11) . . . . ?
Cl1 C13 C9 C3 178.7(7) . . . . ?
Cl4 C11 C3 Cl3 3.4(11) . . . . ?
Cl4 C11 C3 C9 -176.5(7) . . . . ?
Cl3 C3 C9 Cl2 -0.2(12) . . . . ?
Cl3 C3 C9 C13 178.8(7) . . . . ?
O2 C30 C38 C10 -75.0(11) . . . . ?
O2 C30 C38 C11 103.5(10) . . . . ?
O1 C30 C38 C10 110.1(9) . . . . ?
O1 C30 C38 C11 -71.3(11) . . . . ?
N3 C7 C15 C12 5.1(17) . . . . ?
C1 C1 C4 C20 -1.1(15) 2_546 . . . ?
C1 C4 C20 C26 -177.9(8) . . . . ?
C1 C4 C20 C34 1.0(13) . . . . ?
C1 C24 C34 C20 -0.2(14) 2_546 . . . ?
C4 C20 C26 O10 145.4(9) . . . . ?
C4 C20 C26 N4 -35.5(13) . . . . ?
C4 C20 C34 C24 -0.3(14) . . . . ?
C6 C8 C21 O9 46.2(11) . . . . ?
C6 C8 C21 O8 -131.4(9) . . . . ?
C6 C8 C17 Cl8 -171.0(6) . . . . ?
C6 C8 C17 C35 3.2(12) . . . . ?
C6 C36 C25 Cl6 -178.3(6) . . . . ?
C6 C36 C25 C35 4.0(12) . . . . ?
C8 C6 C36 Cl5 -176.7(6) . . . . ?
C8 C6 C36 C25 1.3(12) . . . . ?
C8 C6 C27 O7 -91.8(10) . . . . ?
C8 C6 C27 O6 87.1(11) . . . . ?
C8 C17 C35 Cl7 -176.8(6) . . . . ?
C8 C17 C35 C25 2.1(12) . . . . ?
C10 C38 C11 Cl4 177.3(7) . . . . ?
C10 C38 C11 C3 -2.4(13) . . . . ?
C10 C13 C9 Cl2 177.6(7) . . . . ?
C10 C13 C9 C3 -1.4(14) . . . . ?
C12 C31 C19 N3 -0.3(18) . . . . ?
C14 C18 C32 C32 -2.0(15) . . . 2_577 ?
C14 C18 C32 C40 178.4(8) . . . . ?
C14 C22 C40 C32 -1.8(13) 2_577 . . . ?
C14 C22 C5 O3 -30.2(13) 2_577 . . . ?
C14 C22 C5 N2 147.0(9) 2_577 . . . ?
C16 C10 C38 C30 -1.9(12) . . . . ?
C16 C10 C38 C11 179.6(8) . . . . ?
C16 C10 C13 Cl1 2.3(12) . . . . ?
C16 C10 C13 C9 -177.7(8) . . . . ?
C18 C32 C40 C22 179.9(8) . . . . ?
C22 C14 C18 C32 3.5(14) 2_577 . . . ?
C24 C1 C4 C20 179.5(8) 2_546 . . . ?
C26 N4 C2 C12 -151.2(9) . . . . ?
C26 C20 C34 C24 178.5(8) . . . . ?
C28 C23 C33 N1 -0.3(18) . . . . ?
C28 C37 C39 N1 1.4(19) . . . . ?
C30 C38 C11 Cl4 -1.3(11) . . . . ?
C30 C38 C11 C3 179.0(8) . . . . ?
C32 C32 C40 C22 0.3(15) 2_577 . . . ?
C34 C20 C26 O10 -33.5(13) . . . . ?
C34 C20 C26 N4 145.6(9) . . . . ?
C36 C6 C8 C21 173.7(7) . . . . ?
C36 C6 C8 C17 -4.9(12) . . . . ?
C36 C6 C27 O7 84.8(10) . . . . ?
C36 C6 C27 O6 -96.4(10) . . . . ?
C36 C25 C35 Cl7 173.2(6) . . . . ?
C36 C25 C35 C17 -5.7(12) . . . . ?
C38 C10 C16 O4 -34.4(11) . . . . ?
C38 C10 C16 O5 148.3(8) . . . . ?
C38 C10 C13 Cl1 -177.9(6) . . . . ?
C38 C10 C13 C9 2.1(13) . . . . ?
C38 C11 C3 Cl3 -176.9(7) . . . . ?
C38 C11 C3 C9 3.2(14) . . . . ?
C40 C22 C5 O3 147.6(9) . . . . ?
C40 C22 C5 N2 -35.2(13) . . . . ?
C5 N2 C29 C28 -156.0(9) . . . . ?
C5 C22 C40 C32 -179.6(8) . . . . ?
C21 C8 C17 Cl8 10.4(11) . . . . ?
C21 C8 C17 C35 -175.3(7) . . . . ?
C11 C3 C9 Cl2 179.7(7) . . . . ?
C11 C3 C9 C13 -1.4(14) . . . . ?
C23 C28 C29 N2 -152.0(9) . . . . ?
C23 C28 C37 C39 -2.7(16) . . . . ?
C13 C10 C16 O4 145.4(8) . . . . ?
C13 C10 C16 O5 -31.9(13) . . . . ?
C13 C10 C38 C30 178.3(8) . . . . ?
C13 C10 C38 C11 -0.2(12) . . . . ?
C27 C6 C8 C21 -9.8(12) . . . . ?
C27 C6 C8 C17 171.6(7) . . . . ?
C27 C6 C36 Cl5 6.6(10) . . . . ?
C27 C6 C36 C25 -175.4(8) . . . . ?
C7 N3 C19 C31 3.4(17) . . . . ?
C29 N2 C5 O3 1.0(14) . . . . ?
C29 N2 C5 C22 -176.2(8) . . . . ?
C29 C28 C23 C33 -174.1(10) . . . . ?
C29 C28 C37 C39 173.4(10) . . . . ?
C15 C12 C31 C19 -0.4(16) . . . . ?
C15 C12 C2 N4 -137.8(10) . . . . ?
C31 C12 C15 C7 -1.8(16) . . . . ?
C31 C12 C2 N4 46.4(14) . . . . ?
C2 N4 C26 O10 2.5(15) . . . . ?
C2 N4 C26 C20 -176.6(8) . . . . ?
C2 C12 C15 C7 -177.8(10) . . . . ?
C2 C12 C31 C19 175.5(10) . . . . ?
C33 N1 C39 C37 0.5(17) . . . . ?
C17 C8 C21 O9 -135.2(8) . . . . ?
C17 C8 C21 O8 47.1(12) . . . . ?
C37 C28 C23 C33 2.2(16) . . . . ?
C37 C28 C29 N2 31.9(14) . . . . ?
C19 N3 C7 C15 -5.8(16) . . . . ?
C39 N1 C33 C23 -1.0(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2090205'
loop_
_audit_author_name
_audit_author_address
'Ya xuan Chen'
;Bohai University
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H26 Cd N4 O8'
_chemical_formula_weight         706.97

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   21.4405(15)
_cell_length_b                   10.1496(6)
_cell_length_c                   27.7840(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.755(2)
_cell_angle_gamma                90.00
_cell_volume                     5725.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2499
_cell_measurement_theta_min      1.548
_cell_measurement_theta_max      25.103

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2864
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8863
_exptl_absorpt_correction_T_max  0.9147
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16206
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         25.10
_reflns_number_total             5090
_reflns_number_gt                3706
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0342P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5090
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.376054(12) 0.10257(2) 0.245066(9) 0.02833(9) Uani 1 1 d . . .
N1 N 0.27231(14) 0.1050(3) 0.18488(10) 0.0312(7) Uani 1 1 d . . .
O1 O 0.45342(12) -0.0485(2) 0.29147(10) 0.0392(7) Uani 1 1 d . . .
C1 C 0.23475(19) 0.0005(4) 0.18347(14) 0.0409(10) Uani 1 1 d . . .
H1A H 0.2521 -0.0676 0.2062 0.049 Uiso 1 1 calc R . .
O1W O 0.43494(14) 0.1006(4) 0.18748(11) 0.0392(7) Uani 1 1 d . . .
H1WA H 0.467(2) 0.165(4) 0.1902(14) 0.058(14) Uiso 1 1 d . . .
H1WB H 0.458(2) 0.048(4) 0.1944(15) 0.040(15) Uiso 1 1 d . . .
N2 N 0.04659(16) -0.0501(3) 0.07072(12) 0.0473(9) Uani 1 1 d . . .
H2A H 0.0201 -0.0759 0.0864 0.057 Uiso 1 1 calc R . .
O2 O 0.36926(14) -0.1519(2) 0.23854(10) 0.0513(8) Uani 1 1 d . . .
C2 C 0.17171(19) -0.0132(4) 0.15042(14) 0.0405(10) Uani 1 1 d . . .
H2B H 0.1477 -0.0892 0.1510 0.049 Uiso 1 1 calc R . .
N3 N 0.32040(15) 0.0880(3) 0.30614(10) 0.0337(7) Uani 1 1 d . . .
O3 O 0.37426(14) -0.6544(2) 0.23946(10) 0.0522(8) Uani 1 1 d . . .
C3 C 0.14455(18) 0.0861(4) 0.11657(13) 0.0348(9) Uani 1 1 d . . .
O4 O 0.45382(13) -0.7513(2) 0.29883(10) 0.0466(7) Uani 1 1 d . . .
N4 N 0.26699(16) 0.3203(3) 0.44663(10) 0.0359(7) Uani 1 1 d . . .
H4A H 0.3040 0.3612 0.4574 0.043 Uiso 1 1 calc R . .
C4 C 0.1829(2) 0.1964(4) 0.11817(14) 0.0447(10) Uani 1 1 d . . .
H4B H 0.1664 0.2667 0.0963 0.054 Uiso 1 1 calc R . .
O5 O 0.60801(13) -0.4008(2) 0.38842(10) 0.0539(8) Uani 1 1 d . . .
H5A H 0.6210 -0.3255 0.3967 0.081 Uiso 1 1 calc R . .
C5 C 0.2459(2) 0.2017(4) 0.15256(14) 0.0427(10) Uani 1 1 d . . .
H5B H 0.2711 0.2766 0.1531 0.051 Uiso 1 1 calc R . .
O6 O 0.15646(13) 0.3441(2) 0.41905(10) 0.0458(7) Uani 1 1 d . . .
C6 C 0.0745(2) 0.0813(4) 0.08032(16) 0.0507(11) Uani 1 1 d . . .
H6A H 0.0469 0.1350 0.0941 0.061 Uiso 1 1 calc R . .
H6B H 0.0737 0.1202 0.0482 0.061 Uiso 1 1 calc R . .
O7 O 0.09813(14) -0.0959(3) 0.01469(10) 0.0532(7) Uani 1 1 d . . .
C7 C 0.06096(19) -0.1321(4) 0.03806(14) 0.0415(10) Uani 1 1 d . . .
C8 C 0.03217(18) -0.2681(4) 0.03115(14) 0.0401(10) Uani 1 1 d . . .
C9 C 0.03668(18) -0.3391(4) -0.00897(14) 0.0421(10) Uani 1 1 d . . .
H9A H 0.0553 -0.3003 -0.0314 0.050 Uiso 1 1 calc R . .
C10 C 0.01374(19) -0.4708(4) -0.01761(13) 0.0391(10) Uani 1 1 d . . .
C11 C 0.0176(2) -0.5465(4) -0.05918(15) 0.0479(11) Uani 1 1 d . . .
H11A H 0.0354 -0.5090 -0.0824 0.057 Uiso 1 1 calc R . .
C12 C -0.0043(2) -0.6726(5) -0.06599(15) 0.0494(11) Uani 1 1 d . . .
H12A H -0.0010 -0.7207 -0.0936 0.059 Uiso 1 1 calc R . .
C13 C 0.35402(19) 0.0399(4) 0.35116(14) 0.0420(10) Uani 1 1 d . . .
H13A H 0.3907 -0.0121 0.3539 0.050 Uiso 1 1 calc R . .
C14 C 0.33702(19) 0.0636(4) 0.39463(13) 0.0368(10) Uani 1 1 d . . .
H14A H 0.3620 0.0271 0.4255 0.044 Uiso 1 1 calc R . .
C15 C 0.28346(18) 0.1407(3) 0.39197(12) 0.0295(8) Uani 1 1 d . . .
C16 C 0.24590(18) 0.1837(4) 0.34434(13) 0.0367(9) Uani 1 1 d . . .
H16A H 0.2074 0.2310 0.3402 0.044 Uiso 1 1 calc R . .
C17 C 0.26581(19) 0.1561(4) 0.30322(13) 0.0367(9) Uani 1 1 d . . .
H17A H 0.2399 0.1864 0.2715 0.044 Uiso 1 1 calc R . .
C18 C 0.26845(19) 0.1783(3) 0.43933(12) 0.0346(9) Uani 1 1 d . . .
H18A H 0.2261 0.1416 0.4378 0.041 Uiso 1 1 calc R . .
H18B H 0.3015 0.1399 0.4685 0.041 Uiso 1 1 calc R . .
C19 C 0.21240(19) 0.3905(4) 0.43771(12) 0.0325(8) Uani 1 1 d . . .
C20 C 0.22040(18) 0.5323(3) 0.45441(12) 0.0301(9) Uani 1 1 d . . .
C21 C 0.27284(18) 0.5750(3) 0.49444(12) 0.0306(9) Uani 1 1 d . . .
H21A H 0.3070 0.5170 0.5099 0.037 Uiso 1 1 calc R . .
C22 C 0.27563(17) 0.7055(3) 0.51253(12) 0.0279(8) Uani 1 1 d . . .
C23 C 0.32764(18) 0.7509(4) 0.55512(13) 0.0376(10) Uani 1 1 d . . .
H23A H 0.3608 0.6929 0.5726 0.045 Uiso 1 1 calc R . .
C24 C 0.32970(18) 0.8784(4) 0.57081(13) 0.0391(10) Uani 1 1 d . . .
H24A H 0.3646 0.9068 0.5985 0.047 Uiso 1 1 calc R . .
C25 C 0.42330(19) -0.1533(3) 0.27243(14) 0.0323(9) Uani 1 1 d . . .
C26 C 0.45661(17) -0.2816(3) 0.29317(12) 0.0263(8) Uani 1 1 d . . .
C27 C 0.42704(16) -0.4012(3) 0.27488(12) 0.0283(8) Uani 1 1 d . . .
H27A H 0.3864 -0.4028 0.2494 0.034 Uiso 1 1 calc R . .
C28 C 0.45796(17) -0.5182(3) 0.29450(12) 0.0276(8) Uani 1 1 d . . .
C29 C 0.42620(19) -0.6489(3) 0.27568(14) 0.0324(9) Uani 1 1 d . . .
C30 C 0.51895(17) -0.5160(3) 0.33238(12) 0.0316(9) Uani 1 1 d . . .
H30A H 0.5400 -0.5946 0.3453 0.038 Uiso 1 1 calc R . .
C31 C 0.54832(17) -0.3965(4) 0.35093(12) 0.0330(8) Uani 1 1 d . . .
C32 C 0.51704(17) -0.2800(3) 0.33166(12) 0.0286(8) Uani 1 1 d . . .
H32A H 0.5365 -0.2000 0.3445 0.034 Uiso 1 1 calc R . .


_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
Cd1 N1 2.314(3) . ?
Cd1 O1 2.322(2) . ?
Cd1 O1W 2.335(3) . ?
Cd1 O4 2.369(2) 1_565 ?
Cd1 N3 2.372(3) . ?
Cd1 O3 2.471(3) 1_565 ?
Cd1 O2 2.590(3) . ?
N1 C1 1.324(4) . ?
N1 C5 1.328(4) . ?
O1 C25 1.269(4) . ?
C1 C2 1.375(5) . ?
N2 C7 1.338(5) . ?
N2 C6 1.452(5) . ?
O2 C25 1.236(4) . ?
C2 C3 1.374(5) . ?
N3 C13 1.320(4) . ?
N3 C17 1.339(4) . ?
O3 C29 1.239(4) . ?
O3 Cd1 2.471(3) 1_545 ?
C3 C4 1.382(5) . ?
C3 C6 1.516(5) . ?
O4 C29 1.264(4) . ?
O4 Cd1 2.369(2) 1_545 ?
N4 C19 1.324(4) . ?
N4 C18 1.457(4) . ?
C4 C5 1.383(5) . ?
O5 C31 1.367(4) . ?
O6 C19 1.237(4) . ?
O7 C7 1.235(5) . ?
C7 C8 1.499(5) . ?
C8 C9 1.356(5) . ?
C8 C12 1.425(5) 5_545 ?
C9 C10 1.418(5) . ?
C10 C11 1.411(5) . ?
C10 C10 1.424(7) 5_545 ?
C11 C12 1.355(6) . ?
C12 C8 1.424(5) 5_545 ?
C13 C14 1.390(5) . ?
C14 C15 1.372(5) . ?
C15 C16 1.380(4) . ?
C15 C18 1.501(5) . ?
C16 C17 1.371(5) . ?
C19 C20 1.504(5) . ?
C20 C21 1.373(4) . ?
C20 C24 1.409(5) 7_566 ?
C21 C22 1.411(5) . ?
C22 C23 1.417(4) . ?
C22 C22 1.420(7) 7_566 ?
C23 C24 1.361(5) . ?
C24 C20 1.409(5) 7_566 ?
C25 C26 1.507(5) . ?
C26 C27 1.388(4) . ?
C26 C32 1.390(4) . ?
C27 C28 1.383(4) . ?
C28 C30 1.390(4) . ?
C28 C29 1.506(5) . ?
C30 C31 1.388(5) . ?
C31 C32 1.379(5) . ?

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 Cd1 O1 139.26(9) . . ?
N1 Cd1 O1W 96.36(10) . . ?
O1 Cd1 O1W 85.86(10) . . ?
N1 Cd1 O4 140.12(9) . 1_565 ?
O1 Cd1 O4 80.27(8) . 1_565 ?
O1W Cd1 O4 90.65(10) . 1_565 ?
N1 Cd1 N3 85.97(10) . . ?
O1 Cd1 N3 89.74(10) . . ?
O1W Cd1 N3 175.34(11) . . ?
O4 Cd1 N3 90.11(10) 1_565 . ?
N1 Cd1 O3 87.24(9) . 1_565 ?
O1 Cd1 O3 133.48(9) . 1_565 ?
O1W Cd1 O3 88.06(11) . 1_565 ?
O4 Cd1 O3 53.71(8) 1_565 1_565 ?
N3 Cd1 O3 96.10(10) . 1_565 ?
N1 Cd1 O2 86.60(9) . . ?
O1 Cd1 O2 52.72(8) . . ?
O1W Cd1 O2 88.53(11) . . ?
O4 Cd1 O2 132.93(8) 1_565 . ?
N3 Cd1 O2 87.59(10) . . ?
O3 Cd1 O2 172.59(8) 1_565 . ?
C1 N1 C5 116.7(3) . . ?
C1 N1 Cd1 116.6(2) . . ?
C5 N1 Cd1 126.7(2) . . ?
C25 O1 Cd1 98.4(2) . . ?
N1 C1 C2 124.0(4) . . ?
C7 N2 C6 121.7(4) . . ?
C25 O2 Cd1 86.6(2) . . ?
C3 C2 C1 119.5(4) . . ?
C13 N3 C17 116.7(3) . . ?
C13 N3 Cd1 117.0(2) . . ?
C17 N3 Cd1 123.7(2) . . ?
C29 O3 Cd1 90.1(2) . 1_545 ?
C2 C3 C4 117.1(3) . . ?
C2 C3 C6 122.9(4) . . ?
C4 C3 C6 119.9(3) . . ?
C29 O4 Cd1 94.2(2) . 1_545 ?
C19 N4 C18 124.3(3) . . ?
C3 C4 C5 119.5(4) . . ?
N1 C5 C4 123.2(4) . . ?
N2 C6 C3 114.4(3) . . ?
O7 C7 N2 120.0(4) . . ?
O7 C7 C8 121.0(4) . . ?
N2 C7 C8 119.0(4) . . ?
C9 C8 C12 119.4(4) . 5_545 ?
C9 C8 C7 117.3(4) . . ?
C12 C8 C7 123.2(4) 5_545 . ?
C8 C9 C10 121.8(4) . . ?
C11 C10 C9 122.9(4) . . ?
C11 C10 C10 118.8(5) . 5_545 ?
C9 C10 C10 118.3(4) . 5_545 ?
C12 C11 C10 121.3(4) . . ?
C11 C12 C8 120.4(4) . 5_545 ?
N3 C13 C14 122.9(4) . . ?
C15 C14 C13 120.0(3) . . ?
C14 C15 C16 116.9(3) . . ?
C14 C15 C18 120.6(3) . . ?
C16 C15 C18 122.5(3) . . ?
C17 C16 C15 119.5(3) . . ?
N3 C17 C16 123.7(3) . . ?
N4 C18 C15 113.2(3) . . ?
O6 C19 N4 123.6(3) . . ?
O6 C19 C20 119.5(3) . . ?
N4 C19 C20 116.8(3) . . ?
C21 C20 C24 119.6(3) . 7_566 ?
C21 C20 C19 122.3(3) . . ?
C24 C20 C19 118.0(3) 7_566 . ?
C20 C21 C22 121.0(3) . . ?
C21 C22 C23 122.3(3) . . ?
C21 C22 C22 119.0(4) . 7_566 ?
C23 C22 C22 118.7(4) . 7_566 ?
C24 C23 C22 120.8(3) . . ?
C23 C24 C20 120.8(3) . 7_566 ?
O2 C25 O1 122.3(3) . . ?
O2 C25 C26 120.9(3) . . ?
O1 C25 C26 116.7(3) . . ?
C27 C26 C32 119.6(3) . . ?
C27 C26 C25 120.7(3) . . ?
C32 C26 C25 119.6(3) . . ?
C28 C27 C26 120.1(3) . . ?
C27 C28 C30 120.0(3) . . ?
C27 C28 C29 120.9(3) . . ?
C30 C28 C29 119.1(3) . . ?
O3 C29 O4 121.9(3) . . ?
O3 C29 C28 120.6(3) . . ?
O4 C29 C28 117.5(3) . . ?
C31 C30 C28 119.9(3) . . ?
O5 C31 C32 122.9(3) . . ?
O5 C31 C30 117.2(3) . . ?
C32 C31 C30 119.9(3) . . ?
C31 C32 C26 120.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2090196'
loop_
_audit_author_name
_audit_author_address
'Ya xuan Chen'
;Bohai University
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3.62 H3.12 N0.50 O Zn0.12'
_chemical_formula_weight         77.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6090(7)
_cell_length_b                   9.6249(8)
_cell_length_c                   17.9177(14)
_cell_angle_alpha                97.561(2)
_cell_angle_beta                 94.156(2)
_cell_angle_gamma                116.185(2)
_cell_volume                     1306.43(18)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9583
_cell_measurement_theta_min      2.318
_cell_measurement_theta_max      28.209

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             642
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.898
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.002
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            9579
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         28.209
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6379
_reflns_number_gt                4659
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+0.2718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6379
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
Zn1 Zn 1.20248(4) 0.86017(3) 0.90407(2) 0.02128(9) Uani 1 1 d . . . . .
N1 N -0.2804(3) -0.8609(2) 0.20153(12) 0.0261(5) Uani 1 1 d . . . . .
O1 O 1.6891(3) 1.2318(2) 0.94012(11) 0.0441(5) Uani 1 1 d . . . . .
O1W O -0.0603(5) -0.6383(4) 0.6977(2) 0.0936(12) Uani 1 1 d . . . . .
H1WA H -0.163(8) -0.680(6) 0.667(3) 0.14(2) Uiso 1 1 d . . . . .
H1WB H -0.102(7) -0.704(6) 0.729(3) 0.12(2) Uiso 1 1 d . . . . .
C1 C -0.4922(4) -0.9583(3) 0.28417(17) 0.0406(7) Uani 1 1 d . . . . .
H1A H -0.597567 -1.037945 0.292111 0.049 Uiso 1 1 calc R U . . .
O2 O 1.7171(3) 1.2857(2) 1.06667(10) 0.0346(5) Uani 1 1 d . . . . .
N2 N 0.9377(3) 0.7417(2) 0.88522(12) 0.0250(5) Uani 1 1 d . . . . .
O2W O 1.9009(4) 1.2171(4) 0.83127(18) 0.0781(10) Uani 1 1 d . . . . .
H2WB H 1.980(8) 1.187(6) 0.849(3) 0.14(2) Uiso 1 1 d . . . . .
H2WA H 1.843(6) 1.223(5) 0.865(3) 0.092(17) Uiso 1 1 d . . . . .
C2 C -0.4295(4) -0.9721(3) 0.21704(16) 0.0373(7) Uani 1 1 d . . . . .
H2A H -0.493295 -1.062787 0.180600 0.045 Uiso 1 1 calc R U . . .
O3 O 1.1834(2) 1.1404(2) 0.87179(11) 0.0338(5) Uani 1 1 d . . . . .
N3 N 0.3234(3) 0.3451(2) 0.75030(12) 0.0318(5) Uani 1 1 d . . . . .
H3A H 0.297413 0.271470 0.776723 0.038 Uiso 1 1 calc R U . . .
C3 C -0.0875(4) -0.3359(3) 0.52804(15) 0.0311(6) Uani 1 1 d . . . . .
H3B H -0.069100 -0.368758 0.479785 0.037 Uiso 1 1 calc R U . . .
O4 O 1.3096(2) 1.07087(19) 0.96210(10) 0.0301(4) Uani 1 1 d . . . . .
N4 N -0.3793(3) -0.6496(3) 0.45706(12) 0.0326(5) Uani 1 1 d . . . . .
H4A H -0.373325 -0.573798 0.434808 0.039 Uiso 1 1 calc R U . . .
C4 C 0.0697(3) 0.0322(3) 0.67179(15) 0.0311(6) Uani 1 1 d . . . . .
H4B H 0.045793 0.065188 0.718802 0.037 Uiso 1 1 calc R U . . .
O5 O -0.3170(3) -0.7155(2) 0.56745(11) 0.0450(5) Uani 1 1 d . . . . .
C5 C 0.1414(4) -0.0635(3) 0.53035(15) 0.0338(6) Uani 1 1 d . . . . .
H5A H 0.165911 -0.093918 0.483004 0.041 Uiso 1 1 calc R U . . .
O6 O 0.3553(3) 0.4098(2) 0.63447(11) 0.0405(5) Uani 1 1 d . . . . .
C6 C -0.2390(4) -0.3938(3) 0.63611(15) 0.0335(6) Uani 1 1 d . . . . .
H6A H -0.318454 -0.467444 0.660813 0.040 Uiso 1 1 calc R U . . .
C7 C -0.1536(4) -0.2394(3) 0.67020(16) 0.0358(7) Uani 1 1 d . . . . .
H7A H -0.179618 -0.207766 0.716952 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6846(3) 0.5049(3) 0.82731(15) 0.0277(6) Uani 1 1 d . . . . .
H8A H 0.635491 0.397474 0.808221 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3944(3) 0.5072(3) 0.78865(15) 0.0307(6) Uani 1 1 d . . . . .
H9A H 0.323947 0.512174 0.827798 0.037 Uiso 1 1 calc R U . . .
H9B H 0.382475 0.569065 0.752092 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2327(4) 0.0887(3) 0.56695(16) 0.0337(6) Uani 1 1 d . . . . .
H10A H 0.319668 0.160907 0.544439 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8373(3) 0.8166(3) 0.88522(15) 0.0282(6) Uani 1 1 d . . . . .
H11A H 0.888731 0.923683 0.905331 0.034 Uiso 1 1 calc R U . . .
C12 C -0.3053(4) -0.6141(3) 0.53001(15) 0.0305(6) Uani 1 1 d . . . . .
C13 C 0.8576(3) 0.5863(3) 0.85783(15) 0.0299(6) Uani 1 1 d . . . . .
H13A H 0.923090 0.531260 0.859699 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5830(3) 0.5829(3) 0.82492(13) 0.0239(5) Uani 1 1 d . . . . .
C15 C -0.3993(4) -0.8259(3) 0.34047(14) 0.0281(6) Uani 1 1 d . . . . .
C16 C -0.4686(4) -0.8085(3) 0.41382(15) 0.0338(6) Uani 1 1 d . . . . .
H16A H -0.592346 -0.838572 0.402714 0.041 Uiso 1 1 calc R U . . .
H16B H -0.456010 -0.879763 0.444520 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0096(3) -0.1757(3) 0.56365(14) 0.0278(6) Uani 1 1 d . . . . .
C18 C -0.2448(4) -0.7134(3) 0.32466(15) 0.0307(6) Uani 1 1 d . . . . .
H18A H -0.176873 -0.623025 0.360754 0.037 Uiso 1 1 calc R U . . .
C19 C -0.2076(4) -0.4423(3) 0.56374(15) 0.0301(6) Uani 1 1 d . . . . .
C20 C 0.1977(3) 0.1385(3) 0.63832(15) 0.0285(6) Uani 1 1 d . . . . .
C21 C -0.1902(4) -0.7339(3) 0.25570(15) 0.0297(6) Uani 1 1 d . . . . .
H21A H -0.085399 -0.655562 0.246352 0.036 Uiso 1 1 calc R U . . .
C22 C 1.6660(3) 1.2938(3) 0.99969(15) 0.0242(5) Uani 1 1 d . . . . .
C23 C 0.6629(3) 0.7415(3) 0.85685(15) 0.0281(6) Uani 1 1 d . . . . .
H23A H 0.597738 0.797158 0.859000 0.034 Uiso 1 1 calc R U . . .
C24 C -0.0258(3) -0.1265(3) 0.63541(14) 0.0274(6) Uani 1 1 d . . . . .
C25 C 1.2893(3) 1.1732(3) 0.92963(14) 0.0219(5) Uani 1 1 d . . . . .
C26 C 0.2975(3) 0.3080(3) 0.67378(15) 0.0295(6) Uani 1 1 d . . . . .
C27 C 1.6707(3) 1.5541(3) 1.03219(14) 0.0209(5) Uani 1 1 d . . . . .
H27A H 1.792(4) 1.594(3) 1.0568(15) 0.029(7) Uiso 1 1 d . . . . .
C28 C 1.4023(3) 1.3416(3) 0.96594(13) 0.0196(5) Uani 1 1 d . . . . .
C29 C 1.5759(3) 1.3972(3) 0.99893(13) 0.0187(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
Zn1 O4 1.9235(16) . ?
Zn1 O2 1.9305(17) 2_877 ?
Zn1 N2 2.026(2) . ?
Zn1 N1 2.053(2) 2_656 ?
N1 C21 1.334(3) . ?
N1 C2 1.337(3) . ?
O1 C22 1.226(3) . ?
C1 C2 1.368(4) . ?
C1 C15 1.387(4) . ?
O2 C22 1.272(3) . ?
N2 C13 1.342(3) . ?
N2 C11 1.347(3) . ?
O3 C25 1.236(3) . ?
N3 C26 1.347(3) . ?
N3 C9 1.448(3) . ?
C3 C19 1.364(4) . ?
C3 C17 1.417(4) . ?
O4 C25 1.276(3) . ?
N4 C12 1.342(3) . ?
N4 C16 1.448(3) . ?
C4 C20 1.372(4) . ?
C4 C24 1.409(3) . ?
O5 C12 1.228(3) . ?
C5 C10 1.360(4) . ?
C5 C17 1.413(4) . ?
O6 C26 1.227(3) . ?
C6 C7 1.361(4) . ?
C6 C19 1.406(4) . ?
C7 C24 1.415(4) . ?
C8 C13 1.368(4) . ?
C8 C14 1.383(4) . ?
C9 C14 1.506(3) . ?
C10 C20 1.406(4) . ?
C11 C23 1.368(4) . ?
C12 C19 1.498(4) . ?
C14 C23 1.385(3) . ?
C15 C18 1.374(4) . ?
C15 C16 1.501(4) . ?
C17 C24 1.412(4) . ?
C18 C21 1.374(4) . ?
C20 C26 1.489(4) . ?
C22 C29 1.509(3) . ?
C25 C28 1.496(3) . ?
C27 C29 1.381(3) . ?
C27 C28 1.397(3) 2_887 ?
C28 C29 1.398(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O2 118.07(8) . 2_877 ?
O4 Zn1 N2 117.87(8) . . ?
O2 Zn1 N2 106.33(8) 2_877 . ?
O4 Zn1 N1 110.11(8) . 2_656 ?
O2 Zn1 N1 95.86(8) 2_877 2_656 ?
N2 Zn1 N1 105.81(8) . 2_656 ?
C21 N1 C2 117.0(2) . . ?
C21 N1 Zn1 118.53(17) . 2_656 ?
C2 N1 Zn1 123.88(18) . 2_656 ?
C2 C1 C15 120.3(3) . . ?
C22 O2 Zn1 127.33(16) . 2_877 ?
C13 N2 C11 116.9(2) . . ?
C13 N2 Zn1 119.83(17) . . ?
C11 N2 Zn1 122.07(17) . . ?
N1 C2 C1 122.9(3) . . ?
C26 N3 C9 120.8(2) . . ?
C19 C3 C17 120.7(2) . . ?
C25 O4 Zn1 115.57(16) . . ?
C12 N4 C16 123.5(2) . . ?
C20 C4 C24 120.4(2) . . ?
C10 C5 C17 120.5(3) . . ?
C7 C6 C19 120.3(3) . . ?
C6 C7 C24 120.9(3) . . ?
C13 C8 C14 119.8(2) . . ?
N3 C9 C14 115.9(2) . . ?
C5 C10 C20 121.0(3) . . ?
N2 C11 C23 122.7(2) . . ?
O5 C12 N4 122.5(2) . . ?
O5 C12 C19 121.5(2) . . ?
N4 C12 C19 115.9(2) . . ?
N2 C13 C8 123.3(2) . . ?
C8 C14 C23 117.1(2) . . ?
C8 C14 C9 124.2(2) . . ?
C23 C14 C9 118.7(2) . . ?
C18 C15 C1 116.5(2) . . ?
C18 C15 C16 122.8(2) . . ?
C1 C15 C16 120.7(2) . . ?
N4 C16 C15 112.8(2) . . ?
C3 C17 C5 122.5(2) . . ?
C3 C17 C24 118.8(2) . . ?
C5 C17 C24 118.7(2) . . ?
C21 C18 C15 120.2(2) . . ?
C3 C19 C6 120.3(2) . . ?
C3 C19 C12 122.4(2) . . ?
C6 C19 C12 117.3(2) . . ?
C4 C20 C10 119.7(2) . . ?
C4 C20 C26 122.0(2) . . ?
C10 C20 C26 118.2(2) . . ?
N1 C21 C18 123.1(3) . . ?
O1 C22 O2 126.4(2) . . ?
O1 C22 C29 120.8(2) . . ?
O2 C22 C29 112.8(2) . . ?
C11 C23 C14 120.1(2) . . ?
C4 C24 C17 119.6(2) . . ?
C4 C24 C7 121.4(2) . . ?
C17 C24 C7 118.9(2) . . ?
O3 C25 O4 124.0(2) . . ?
O3 C25 C28 119.9(2) . . ?
O4 C25 C28 116.1(2) . . ?
O6 C26 N3 121.4(2) . . ?
O6 C26 C20 120.9(2) . . ?
N3 C26 C20 117.6(2) . . ?
C29 C27 C28 121.9(2) . 2_887 ?
C29 C28 C27 119.2(2) . 2_887 ?
C29 C28 C25 122.5(2) . . ?
C27 C28 C25 118.3(2) 2_887 . ?
C27 C29 C28 118.9(2) . . ?
C27 C29 C22 118.0(2) . . ?
C28 C29 C22 123.1(2) . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.074

