# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_CP1
_database_code_depnum_ccdc_archive 'CCDC 2112418'
loop_
_audit_author_name
_audit_author_address
'Hu feilong'
;guangxi university for nationalities
China
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 Cd Cl2 N2 O4'
_chemical_formula_weight         735.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   37.7469(14)
_cell_length_b                   13.0363(6)
_cell_length_c                   15.4303(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.521(4)
_cell_angle_gamma                90
_cell_volume                     7063.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6500
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      30.11

_exptl_crystal_description       rod
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             2976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.808
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.888
_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      293(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            20602
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.295
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6209
_reflns_number_gt                4607
_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-2017/1 (Sheldrick, 2017)'
_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)+(0.0797P)²+31.3262P] 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         6209
_refine_ls_number_parameters     405
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1792
_refine_ls_wR_factor_gt          0.1600
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.113
_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
C1 C 0.16247(17) 0.3149(6) 0.1396(5) 0.0719(18) Uani 1 1 d . . . . .
C2 C 0.1331(2) 0.3574(7) 0.1712(6) 0.129(3) Uani 1 1 d G U . . .
C3 C 0.1225(3) 0.4592(7) 0.1498(7) 0.191(4) Uani 1 1 d G U . . .
H3 H 0.134066 0.498221 0.117191 0.229 Uiso 1 1 calc R U . . .
C4 C 0.0946(3) 0.5026(7) 0.1770(9) 0.235(5) Uani 1 1 d G U . . .
H4 H 0.087469 0.570653 0.162646 0.283 Uiso 1 1 calc R U . . .
C5 C 0.0772(3) 0.4442(10) 0.2257(9) 0.245(5) Uani 1 1 d G U . . .
C6 C 0.0878(3) 0.3424(9) 0.2472(7) 0.227(5) Uani 1 1 d G U . . .
H6 H 0.076209 0.303394 0.279736 0.272 Uiso 1 1 calc R U . . .
C7 C 0.1157(2) 0.2990(6) 0.2199(6) 0.153(5) Uani 1 1 d G . . . .
H7 H 0.122806 0.230960 0.234282 0.183 Uiso 1 1 calc R U . . .
C8 C 0.25885(15) 0.0704(4) 0.0695(4) 0.0506(13) Uani 1 1 d . . . . .
C9 C 0.27672(16) -0.0310(4) 0.0706(4) 0.0542(13) Uani 1 1 d . . . . .
C10 C 0.3037(2) -0.0442(5) 0.0304(5) 0.0786(19) Uani 1 1 d . . . . .
H10 H 0.311252 0.011610 0.003628 0.094 Uiso 1 1 calc R U . . .
C11 C 0.3198(3) -0.1404(7) 0.0296(6) 0.099(3) Uani 1 1 d . . . . .
H11 H 0.337521 -0.149908 0.001521 0.119 Uiso 1 1 calc R U . . .
C12 C 0.3089(3) -0.2200(6) 0.0709(6) 0.099(3) Uani 1 1 d . . . . .
C13 C 0.2664(2) -0.1146(5) 0.1110(5) 0.080(2) Uani 1 1 d . . . . .
H13 H 0.248374 -0.106945 0.138544 0.096 Uiso 1 1 calc R U . . .
C14 C 0.2951(2) 0.2675(6) 0.2469(5) 0.080(2) Uani 1 1 d . . . . .
H14 H 0.293629 0.196293 0.245689 0.096 Uiso 1 1 calc R U . . .
C15 C 0.3272(2) 0.3142(7) 0.3107(5) 0.090(2) Uani 1 1 d . . . . .
H15 H 0.347009 0.274925 0.350601 0.108 Uiso 1 1 calc R U . . .
C16 C 0.32905(19) 0.4213(6) 0.3139(5) 0.0713(18) Uani 1 1 d . . . . .
C17 C 0.29962(19) 0.4744(6) 0.2563(5) 0.0767(19) Uani 1 1 d . . . . .
H17 H 0.299716 0.545738 0.257965 0.092 Uiso 1 1 calc R U . . .
C18 C 0.26952(19) 0.4230(5) 0.1953(5) 0.0733(18) Uani 1 1 d . . . . .
H18 H 0.249326 0.461424 0.155677 0.088 Uiso 1 1 calc R U . . .
C19 C 0.3622(2) 0.4781(7) 0.3786(5) 0.088(2) Uani 1 1 d . . . . .
H19 H 0.360313 0.549102 0.380607 0.105 Uiso 1 1 calc R U . . .
C20 C 0.3943(2) 0.4346(7) 0.4339(5) 0.083(2) Uani 1 1 d . . . . .
H20 H 0.394980 0.363353 0.432983 0.099 Uiso 1 1 calc R U . . .
C21 C 0.42937(18) 0.4867(7) 0.4974(4) 0.0764(19) Uani 1 1 d . . . . .
C22 C 0.4586(2) 0.4275(7) 0.5543(6) 0.094(2) Uani 1 1 d . . . . .
C23 C 0.4924(2) 0.4786(8) 0.6161(5) 0.097(2) Uani 1 1 d . . . . .
H23 H 0.512496 0.440209 0.656156 0.116 Uiso 1 1 calc R U . . .
C24 C 0.4949(2) 0.5854(7) 0.6160(5) 0.087(2) Uani 1 1 d . . . . .
C25 C 0.4639(2) 0.6430(7) 0.5577(6) 0.093(2) Uani 1 1 d . . . . .
C26 C 0.4331(2) 0.5934(7) 0.4999(5) 0.093(2) Uani 1 1 d . . . . .
H26 H 0.413148 0.632148 0.459478 0.111 Uiso 1 1 calc R U . . .
C27 C 0.4650(3) 0.7606(7) 0.5591(9) 0.136(4) Uani 1 1 d . . . . .
H27A H 0.440026 0.786807 0.523996 0.205 Uiso 1 1 calc R U . . .
H27B H 0.482624 0.784288 0.531895 0.205 Uiso 1 1 calc R U . . .
H27C H 0.472859 0.784318 0.622269 0.205 Uiso 1 1 calc R U . . .
C28 C 0.4570(3) 0.3141(9) 0.5564(8) 0.149(4) Uani 1 1 d . . . . .
H28A H 0.435018 0.293209 0.569226 0.223 Uiso 1 1 calc R U . . .
H28B H 0.479568 0.288297 0.604095 0.223 Uiso 1 1 calc R U . . .
H28C H 0.455294 0.287159 0.497051 0.223 Uiso 1 1 calc R U . . .
C29 C 0.5602(2) 0.5902(7) 0.7297(5) 0.087(2) Uani 1 1 d . . . . .
H29 H 0.560347 0.519765 0.720104 0.105 Uiso 1 1 calc R U . . .
C30 C 0.5301(2) 0.6332(8) 0.6818(5) 0.098(3) Uani 1 1 d . . . . .
H30 H 0.529626 0.704147 0.687710 0.118 Uiso 1 1 calc R U . . .
C31 C 0.59676(17) 0.6316(5) 0.8012(4) 0.0671(16) Uani 1 1 d . . . . .
C32 C 0.6045(2) 0.7327(6) 0.8191(6) 0.088(2) Uani 1 1 d . . . . .
H32 H 0.587193 0.781879 0.784586 0.106 Uiso 1 1 calc R U . . .
C36 C 0.2825(3) -0.2091(6) 0.1106(6) 0.105(3) Uani 1 1 d . . . . .
H36 H 0.275383 -0.265254 0.137524 0.126 Uiso 1 1 calc R U . . .
C33 C 0.6378(2) 0.7625(5) 0.8880(6) 0.090(3) Uani 1 1 d . . . . .
H33 H 0.642186 0.832271 0.899217 0.108 Uiso 1 1 calc R U . . .
C34 C 0.65648(17) 0.6005(5) 0.9206(5) 0.0724(18) Uani 1 1 d . . . . .
H34 H 0.674339 0.552504 0.954961 0.087 Uiso 1 1 calc R U . . .
C35 C 0.62374(19) 0.5656(5) 0.8531(5) 0.083(2) Uani 1 1 d . . . . .
H35 H 0.620049 0.495405 0.842892 0.100 Uiso 1 1 calc R U . . .
Cd1 Cd 0.21582(2) 0.24700(3) 0.07144(3) 0.05059(18) Uani 1 1 d . . . . .
Cl1 Cl 0.32946(11) -0.33926(19) 0.0686(2) 0.1652(14) Uani 1 1 d . . . . .
Cl2 Cl 0.0591(4) 0.4719(12) 0.3255(11) 0.298(6) Uani 0.5 1 d . U P A 1
Cl2' Cl 0.0330(3) 0.5230(11) 0.2110(12) 0.312(7) Uani 0.5 1 d . . P A 2
N1 N 0.26689(14) 0.3202(4) 0.1883(3) 0.0639(13) Uani 1 1 d . . . . .
N2 N 0.66397(13) 0.6975(4) 0.9394(3) 0.0574(12) Uani 1 1 d . . . . .
O1 O 0.17140(15) 0.2238(4) 0.1559(3) 0.0828(13) Uani 1 1 d . . . . .
O2 O 0.17721(14) 0.3733(4) 0.0983(4) 0.0820(13) Uani 1 1 d . . . . .
O3 O 0.23493(12) 0.0799(3) 0.1067(3) 0.0666(11) Uani 1 1 d . . . . .
O4 O 0.26742(14) 0.1441(3) 0.0297(3) 0.0738(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.236(9) . ?
C1 O2 1.247(9) . ?
C1 C2 1.475(8) . ?
C1 Cd1 2.739(6) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 Cl2' 1.900(11) . ?
C5 Cl2 1.936(14) . ?
C6 C7 1.3900 . ?
C8 O3 1.242(7) . ?
C8 O4 1.245(6) . ?
C8 C9 1.481(7) . ?
C9 C13 1.381(8) . ?
C9 C10 1.386(9) . ?
C10 C11 1.395(9) . ?
C11 C12 1.357(12) . ?
C12 C36 1.352(13) . ?
C12 Cl1 1.745(8) . ?
C13 C36 1.376(10) . ?
C14 N1 1.310(9) . ?
C14 C15 1.389(10) . ?
C15 C16 1.397(10) . ?
C16 C17 1.334(10) . ?
C16 C19 1.480(9) . ?
C17 C18 1.357(8) . ?
C18 N1 1.345(8) . ?
C19 C20 1.326(10) . ?
C20 C21 1.491(9) . ?
C21 C22 1.370(11) . ?
C21 C26 1.397(11) . ?
C22 C23 1.444(10) . ?
C22 C28 1.480(13) . ?
C23 C24 1.396(12) . ?
C24 C25 1.402(11) . ?
C24 C30 1.483(10) . ?
C25 C26 1.345(10) . ?
C25 C27 1.534(11) . ?
C29 C30 1.238(10) . ?
C29 C31 1.515(9) . ?
C31 C35 1.349(9) . ?
C31 C32 1.357(9) . ?
C32 C33 1.371(10) . ?
C33 N2 1.322(8) . ?
C34 N2 1.305(7) . ?
C34 C35 1.370(8) . ?
Cd1 O3 2.297(4) . ?
Cd1 N1 2.308(5) . ?
Cd1 O2 2.335(5) . ?
Cd1 N2 2.340(4) 3_444 ?
Cd1 O4 2.361(4) 7 ?
Cd1 O1 2.491(5) . ?
Cd1 O4 2.632(4) . ?

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 C1 O2 123.4(6) . . ?
O1 C1 C2 118.5(7) . . ?
O2 C1 C2 118.1(7) . . ?
O1 C1 Cd1 65.3(4) . . ?
O2 C1 Cd1 58.2(3) . . ?
C2 C1 Cd1 175.9(6) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 117.7(7) . . ?
C7 C2 C1 122.3(7) . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 Cl2' 101.9(9) . . ?
C6 C5 Cl2' 135.0(9) . . ?
C4 C5 Cl2 134.6(8) . . ?
C6 C5 Cl2 98.2(8) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C2 120.0 . . ?
O3 C8 O4 121.1(5) . . ?
O3 C8 C9 119.3(5) . . ?
O4 C8 C9 119.7(5) . . ?
C13 C9 C10 118.7(6) . . ?
C13 C9 C8 120.4(6) . . ?
C10 C9 C8 120.8(5) . . ?
C9 C10 C11 120.5(7) . . ?
C12 C11 C10 118.4(8) . . ?
C36 C12 C11 122.1(7) . . ?
C36 C12 Cl1 120.6(8) . . ?
C11 C12 Cl1 117.2(8) . . ?
C36 C13 C9 120.4(8) . . ?
N1 C14 C15 122.4(7) . . ?
C14 C15 C16 118.9(7) . . ?
C17 C16 C15 118.4(6) . . ?
C17 C16 C19 118.7(7) . . ?
C15 C16 C19 122.9(7) . . ?
C16 C17 C18 119.1(7) . . ?
N1 C18 C17 124.5(7) . . ?
C20 C19 C16 124.5(8) . . ?
C19 C20 C21 127.6(8) . . ?
C22 C21 C26 119.7(7) . . ?
C22 C21 C20 118.5(8) . . ?
C26 C21 C20 121.8(7) . . ?
C21 C22 C23 118.1(8) . . ?
C21 C22 C28 123.1(8) . . ?
C23 C22 C28 118.7(9) . . ?
C24 C23 C22 120.2(8) . . ?
C23 C24 C25 119.6(7) . . ?
C23 C24 C30 117.6(8) . . ?
C25 C24 C30 122.8(8) . . ?
C26 C25 C24 118.9(9) . . ?
C26 C25 C27 120.1(9) . . ?
C24 C25 C27 121.0(8) . . ?
C25 C26 C21 123.4(8) . . ?
C30 C29 C31 131.6(9) . . ?
C29 C30 C24 127.9(10) . . ?
C35 C31 C32 116.1(6) . . ?
C35 C31 C29 119.5(6) . . ?
C32 C31 C29 124.4(7) . . ?
C31 C32 C33 120.0(7) . . ?
C12 C36 C13 119.8(8) . . ?
N2 C33 C32 123.7(6) . . ?
N2 C34 C35 123.6(6) . . ?
C31 C35 C34 120.9(6) . . ?
O3 Cd1 N1 96.14(18) . . ?
O3 Cd1 O2 142.11(17) . . ?
N1 Cd1 O2 88.08(17) . . ?
O3 Cd1 N2 91.98(16) . 3_444 ?
N1 Cd1 N2 170.61(18) . 3_444 ?
O2 Cd1 N2 88.40(17) . 3_444 ?
O3 Cd1 O4 126.17(15) . 7 ?
N1 Cd1 O4 85.31(18) . 7 ?
O2 Cd1 O4 91.68(17) . 7 ?
N2 Cd1 O4 86.09(17) 3_444 7 ?
O3 Cd1 O1 88.50(16) . . ?
N1 Cd1 O1 99.85(17) . . ?
O2 Cd1 O1 53.77(17) . . ?
N2 Cd1 O1 85.04(17) 3_444 . ?
O4 Cd1 O1 144.47(16) 7 . ?
O3 Cd1 O4 51.58(14) . . ?
N1 Cd1 O4 85.47(16) . . ?
O2 Cd1 O4 165.70(16) . . ?
N2 Cd1 O4 95.96(16) 3_444 . ?
O4 Cd1 O4 75.10(15) 7 . ?
O1 Cd1 O4 140.06(15) . . ?
O3 Cd1 C1 115.3(2) . . ?
N1 Cd1 C1 95.01(18) . . ?
O2 Cd1 C1 27.0(2) . . ?
N2 Cd1 C1 85.74(18) 3_444 . ?
O4 Cd1 C1 118.2(2) 7 . ?
O1 Cd1 C1 26.8(2) . . ?
O4 Cd1 C1 166.7(2) . . ?
C14 N1 C18 116.7(6) . . ?
C14 N1 Cd1 123.9(4) . . ?
C18 N1 Cd1 119.4(4) . . ?
C34 N2 C33 115.7(5) . . ?
C34 N2 Cd1 120.3(4) . 3_556 ?
C33 N2 Cd1 123.2(4) . 3_556 ?
C1 O1 Cd1 87.9(4) . . ?
C1 O2 Cd1 94.9(4) . . ?
C8 O3 Cd1 101.7(3) . . ?
C8 O4 Cd1 166.2(4) . 7 ?
C8 O4 Cd1 85.6(3) . . ?
Cd1 O4 Cd1 104.90(15) 7 . ?

_refine_diff_density_max         0.967
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_CP2
_database_code_depnum_ccdc_archive 'CCDC 2112419'
loop_
_audit_author_name
_audit_author_address
'Hu feilong'
;guangxi university for nationalities
China
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H32.50 Cd Cl2 N2.50 O5'
_chemical_formula_weight         787.48

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'

_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                   9.228(6)
_cell_length_b                   12.711(9)
_cell_length_c                   16.916(11)
_cell_angle_alpha                71.172(7)
_cell_angle_beta                 76.036(8)
_cell_angle_gamma                78.145(8)
_cell_volume                     1805(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5892
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.17

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.798
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      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            9595
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.709
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             6215
_reflns_number_gt                5438
_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-2017/1 (Sheldrick, 2017)'
_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)+(0.0470P)²+1.8172P] 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         6215
_refine_ls_number_parameters     474
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5264(5) 0.3904(3) 0.2318(3) 0.0590(11) Uani 1 1 d . . . . .
H1 H 0.540399 0.465469 0.215041 0.071 Uiso 1 1 calc R U . . .
C2 C 0.5891(5) 0.3179(4) 0.2987(2) 0.0578(11) Uani 1 1 d . . . . .
H2 H 0.643526 0.344519 0.326074 0.069 Uiso 1 1 calc R U . . .
C3 C 0.5714(4) 0.2047(3) 0.3256(2) 0.0468(9) Uani 1 1 d . . . . .
C4 C 0.4897(5) 0.1719(3) 0.2810(3) 0.0598(11) Uani 1 1 d . . . . .
H4 H 0.474536 0.097383 0.295844 0.072 Uiso 1 1 calc R U . . .
C5 C 0.4309(5) 0.2504(3) 0.2144(3) 0.0571(10) Uani 1 1 d . . . . .
H5 H 0.377192 0.226188 0.185111 0.068 Uiso 1 1 calc R U . . .
C6 C 0.6322(5) 0.1241(4) 0.3980(2) 0.0574(10) Uani 1 1 d . . . . .
H6 H 0.631008 0.048377 0.405833 0.069 Uiso 1 1 calc R U . . .
C7 C 0.6881(5) 0.1499(3) 0.4526(2) 0.0547(10) Uani 1 1 d . . . . .
H7 H 0.684692 0.226237 0.444599 0.066 Uiso 1 1 calc R U . . .
C8 C 0.7554(5) 0.0745(3) 0.5247(2) 0.0526(10) Uani 1 1 d . . . . .
C9 C 0.7956(5) -0.0394(3) 0.5326(2) 0.0570(10) Uani 1 1 d . . . . .
H9 H 0.778176 -0.066785 0.491481 0.068 Uiso 1 1 calc R U . . .
C10 C 0.8605(5) -0.1143(3) 0.5989(2) 0.0576(10) Uani 1 1 d . . . . .
C11 C 0.8886(5) -0.0722(3) 0.6606(2) 0.0518(9) Uani 1 1 d . . . . .
C12 C 0.8473(5) 0.0424(3) 0.6526(2) 0.0543(10) Uani 1 1 d . . . . .
H12 H 0.864879 0.070002 0.693615 0.065 Uiso 1 1 calc R U . . .
C13 C 0.7813(5) 0.1169(3) 0.5866(2) 0.0539(10) Uani 1 1 d . . . . .
C14 C 0.7380(6) 0.2397(4) 0.5832(3) 0.0690(13) Uani 1 1 d . . . . .
H14A H 0.766864 0.252256 0.629957 0.104 Uiso 1 1 calc R U . . .
H14B H 0.630905 0.259699 0.587010 0.104 Uiso 1 1 calc R U . . .
H14C H 0.788686 0.285012 0.530611 0.104 Uiso 1 1 calc R U . . .
C15 C 0.8996(7) -0.2368(4) 0.6021(3) 0.0781(15) Uani 1 1 d . . . . .
H15A H 0.878722 -0.246966 0.552292 0.117 Uiso 1 1 calc R U . . .
H15B H 0.840261 -0.280719 0.651922 0.117 Uiso 1 1 calc R U . . .
H15C H 1.004714 -0.260573 0.604008 0.117 Uiso 1 1 calc R U . . .
C16 C 0.9566(5) -0.1481(4) 0.7315(2) 0.0568(10) Uani 1 1 d . . . . .
H16 H 0.956822 -0.224117 0.739841 0.068 Uiso 1 1 calc R U . . .
C17 C 1.0174(5) -0.1245(3) 0.7851(2) 0.0554(10) Uani 1 1 d . . . . .
H17 H 1.019298 -0.049225 0.778428 0.067 Uiso 1 1 calc R U . . .
C18 C 1.0826(4) -0.2081(3) 0.8548(2) 0.0460(8) Uani 1 1 d . . . . .
C19 C 1.0739(4) -0.3221(3) 0.8739(2) 0.0492(9) Uani 1 1 d . . . . .
H19 H 1.024597 -0.346518 0.842509 0.059 Uiso 1 1 calc R U . . .
C20 C 1.1375(4) -0.3982(3) 0.9383(2) 0.0474(9) Uani 1 1 d . . . . .
H20 H 1.129438 -0.473510 0.949373 0.057 Uiso 1 1 calc R U . . .
C21 C 1.2179(5) -0.2618(3) 0.9693(3) 0.0609(11) Uani 1 1 d . . . . .
H21 H 1.267240 -0.240159 1.002231 0.073 Uiso 1 1 calc R U . . .
C22 C 1.1564(5) -0.1791(3) 0.9056(3) 0.0643(12) Uani 1 1 d . . . . .
H22 H 1.164460 -0.104270 0.896766 0.077 Uiso 1 1 calc R U . . .
C23 C 0.1015(5) 0.5377(3) 0.2228(2) 0.0516(9) Uani 1 1 d . . . . .
C24 C -0.0134(5) 0.5545(3) 0.2981(3) 0.0538(10) Uani 1 1 d . . . . .
C25 C 0.0193(7) 0.5977(8) 0.3541(5) 0.148(3) Uani 1 1 d . U . . .
H25 H 0.113467 0.620195 0.344078 0.177 Uiso 1 1 calc R U . . .
C26 C -0.0847(8) 0.6088(9) 0.4260(5) 0.156(3) Uani 1 1 d . U . . .
H26 H -0.058615 0.635256 0.465207 0.187 Uiso 1 1 calc R U . . .
C27 C -0.2253(7) 0.5810(7) 0.4393(4) 0.120(2) Uani 1 1 d . U . . .
C28 C -0.2586(5) 0.5365(4) 0.3872(3) 0.0760(14) Uani 1 1 d . . . . .
H28 H -0.353200 0.514382 0.397935 0.091 Uiso 1 1 calc R U . . .
C29 C -0.1532(5) 0.5219(4) 0.3158(3) 0.0671(12) Uani 1 1 d . . . . .
H29 H -0.178135 0.489631 0.279625 0.081 Uiso 1 1 calc R U . . .
C30 C 0.3693(4) 0.3582(3) -0.0262(2) 0.0440(8) Uani 1 1 d . . . . .
C31 C 0.3490(4) 0.2998(3) -0.0869(2) 0.0450(8) Uani 1 1 d . . . . .
C32 C 0.4635(5) 0.2857(4) -0.1538(3) 0.0609(11) Uani 1 1 d . . . . .
H32 H 0.553556 0.313260 -0.162178 0.073 Uiso 1 1 calc R U . . .
C33 C 0.4452(7) 0.2314(4) -0.2080(3) 0.0772(14) Uani 1 1 d . . . . .
H33 H 0.523225 0.220704 -0.252394 0.093 Uiso 1 1 calc R U . . .
C34 C 0.3117(7) 0.1930(4) -0.1965(3) 0.0739(14) Uani 1 1 d . . . . .
C35 C 0.1954(6) 0.2079(4) -0.1321(3) 0.0727(13) Uani 1 1 d . . . . .
H35 H 0.104306 0.182605 -0.125662 0.087 Uiso 1 1 calc R U . . .
C36 C 0.2146(5) 0.2607(4) -0.0767(3) 0.0589(10) Uani 1 1 d . . . . .
H36 H 0.136420 0.270186 -0.032075 0.071 Uiso 1 1 calc R U . . .
Cd1 Cd 0.31717(3) 0.49016(2) 0.09069(2) 0.04086(11) Uani 1 1 d . . . . .
Cl1 Cl 0.2898(3) 0.12272(16) -0.26506(12) 0.1296(7) Uani 1 1 d . . . . .
Cl2 Cl -0.3555(2) 0.5960(2) 0.52992(14) 0.1585(10) Uani 1 1 d . . . . .
N1 N 1.2106(3) -0.3709(2) 0.98653(18) 0.0445(7) Uani 1 1 d . . . . .
N2 N 0.4465(3) 0.3585(3) 0.18979(18) 0.0457(7) Uani 1 1 d . . . . .
O1 O 0.1374(9) 0.8383(7) 0.1824(6) 0.110(3) Uani 0.5 1 d . . P . .
H1C H 0.157073 0.768497 0.187015 0.132 Uiso 0.5 1 d R U P . .
H1D H 0.193163 0.872817 0.137565 0.132 Uiso 0.5 1 d R U P . .
O2 O 0.2117(4) 0.5937(3) 0.1957(2) 0.0686(8) Uani 1 1 d . . . . .
O3 O 0.0884(3) 0.4675(3) 0.18945(18) 0.0627(7) Uani 1 1 d . . . . .
O4 O 0.2733(3) 0.3529(2) 0.04068(17) 0.0550(7) Uani 1 1 d . . . . .
O5 O 0.4769(3) 0.4131(3) -0.0458(2) 0.0655(8) Uani 1 1 d . . . . .
C37 C 0.576(6) 0.939(4) -0.089(3) 0.115(9) Uani 0.5 1 d . U P A -1
H37A H 0.484521 0.906250 -0.074233 0.173 Uiso 0.5 1 calc R U P A -1
H37B H 0.660526 0.881048 -0.084276 0.173 Uiso 0.5 1 calc R U P A -1
H37C H 0.585716 0.986936 -0.146764 0.173 Uiso 0.5 1 calc R U P A -1
C39 C 0.569(10) 1.013(4) -0.026(5) 0.110(10) Uani 0.5 1 d . U P A -1
O7 O 0.672(3) 1.050(3) -0.031(2) 0.135(8) Uani 0.5 1 d . U P A -1
C38 C 0.423(7) 1.045(5) 0.104(3) 0.148(15) Uani 0.5 1 d . U P A -1
H38A H 0.507564 1.013162 0.132149 0.222 Uiso 0.5 1 calc R U P A -1
H38B H 0.332643 1.021153 0.141964 0.222 Uiso 0.5 1 calc R U P A -1
H38C H 0.414322 1.125332 0.087535 0.222 Uiso 0.5 1 calc R U P A -1
N3 N 0.445(8) 1.009(3) 0.032(4) 0.104(8) Uani 0.5 1 d . U P A -1
C40 C 0.300(4) 0.950(3) 0.020(3) 0.123(11) Uani 0.5 1 d . U P A -1
H40A H 0.309564 0.955552 -0.039267 0.184 Uiso 0.5 1 calc R U P A -1
H40B H 0.204262 0.989969 0.038779 0.184 Uiso 0.5 1 calc R U P A -1
H40C H 0.305550 0.872722 0.052614 0.184 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.333(5) . ?
C1 C2 1.374(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.394(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(5) . ?
C3 C6 1.465(5) . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C5 N2 1.329(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.313(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.469(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(6) . ?
C8 C13 1.407(5) . ?
C9 C10 1.386(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.412(6) . ?
C10 C15 1.511(6) . ?
C11 C12 1.397(6) . ?
C11 C16 1.460(5) . ?
C12 C13 1.387(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.516(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.309(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.467(5) . ?
C17 H17 0.9300 . ?
C18 C22 1.390(5) . ?
C18 C19 1.394(5) . ?
C19 C20 1.365(5) . ?
C19 H19 0.9300 . ?
C20 N1 1.336(5) . ?
C20 H20 0.9300 . ?
C21 N1 1.334(5) . ?
C21 C22 1.381(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 O3 1.237(5) . ?
C23 O2 1.270(5) . ?
C23 C24 1.491(6) . ?
C23 Cd1 2.748(4) . ?
C24 C25 1.353(6) . ?
C24 C29 1.371(6) . ?
C25 C26 1.383(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.362(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.311(7) . ?
C27 Cl2 1.742(6) . ?
C28 C29 1.393(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O5 1.248(5) . ?
C30 O4 1.249(5) . ?
C30 C31 1.511(5) . ?
C31 C32 1.380(6) . ?
C31 C36 1.383(6) . ?
C32 C33 1.370(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.365(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.364(7) . ?
C34 Cl1 1.744(5) . ?
C35 C36 1.377(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
Cd1 N1 2.303(3) 1_464 ?
Cd1 O4 2.309(3) . ?
Cd1 O5 2.316(3) 2_665 ?
Cd1 N2 2.317(3) . ?
Cd1 O3 2.360(3) . ?
Cd1 O2 2.446(3) . ?
Cd1 O5 2.772(3) . ?
O1 H1C 0.8501 . ?
O1 H1D 0.8499 . ?
C37 C39 1.62(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 O7 1.12(9) . ?
C39 N3 1.31(3) . ?
C38 N3 1.39(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N3 C40 1.75(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
N2 C1 C2 123.2(4) . . ?
N2 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 116.1(3) . . ?
C4 C3 C6 121.1(4) . . ?
C2 C3 C6 122.7(4) . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N2 C5 C4 123.7(4) . . ?
N2 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C6 C3 125.4(4) . . ?
C7 C6 H6 117.3 . . ?
C3 C6 H6 117.3 . . ?
C6 C7 C8 128.7(4) . . ?
C6 C7 H7 115.6 . . ?
C8 C7 H7 115.6 . . ?
C9 C8 C13 118.9(3) . . ?
C9 C8 C7 120.7(4) . . ?
C13 C8 C7 120.4(4) . . ?
C10 C9 C8 123.2(4) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C9 C10 C11 118.3(4) . . ?
C9 C10 C15 119.2(4) . . ?
C11 C10 C15 122.6(3) . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 C16 121.6(4) . . ?
C10 C11 C16 120.0(4) . . ?
C13 C12 C11 123.2(4) . . ?
C13 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C12 C13 C8 118.1(4) . . ?
C12 C13 C14 119.9(4) . . ?
C8 C13 C14 122.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C11 129.2(4) . . ?
C17 C16 H16 115.4 . . ?
C11 C16 H16 115.4 . . ?
C16 C17 C18 124.8(4) . . ?
C16 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
C22 C18 C19 115.9(3) . . ?
C22 C18 C17 122.4(4) . . ?
C19 C18 C17 121.7(3) . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
N1 C20 C19 124.0(4) . . ?
N1 C20 H20 118.0 . . ?
C19 C20 H20 118.0 . . ?
N1 C21 C22 123.9(4) . . ?
N1 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C21 C22 C18 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C18 C22 H22 120.1 . . ?
O3 C23 O2 121.7(4) . . ?
O3 C23 C24 118.9(4) . . ?
O2 C23 C24 119.4(4) . . ?
O3 C23 Cd1 58.9(2) . . ?
O2 C23 Cd1 62.9(2) . . ?
C24 C23 Cd1 175.8(3) . . ?
C25 C24 C29 117.3(4) . . ?
C25 C24 C23 121.0(4) . . ?
C29 C24 C23 121.7(4) . . ?
C24 C25 C26 121.2(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 Cl2 120.4(5) . . ?
C26 C27 Cl2 119.5(5) . . ?
C27 C28 C29 120.4(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 121.0(4) . . ?
C24 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
O5 C30 O4 122.5(4) . . ?
O5 C30 C31 119.3(4) . . ?
O4 C30 C31 118.1(3) . . ?
C32 C31 C36 118.9(4) . . ?
C32 C31 C30 120.7(4) . . ?
C36 C31 C30 120.4(4) . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 119.6(5) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 121.4(4) . . ?
C33 C34 Cl1 119.3(4) . . ?
C35 C34 Cl1 119.3(4) . . ?
C34 C35 C36 119.1(5) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C31 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
N1 Cd1 O4 91.14(11) 1_464 . ?
N1 Cd1 O5 86.51(11) 1_464 2_665 ?
O4 Cd1 O5 127.80(11) . 2_665 ?
N1 Cd1 N2 174.23(11) 1_464 . ?
O4 Cd1 N2 91.75(11) . . ?
O5 Cd1 N2 87.77(12) 2_665 . ?
N1 Cd1 O3 94.93(12) 1_464 . ?
O4 Cd1 O3 88.65(10) . . ?
O5 Cd1 O3 143.53(11) 2_665 . ?
N2 Cd1 O3 90.14(12) . . ?
N1 Cd1 O2 92.15(12) 1_464 . ?
O4 Cd1 O2 142.82(10) . . ?
O5 Cd1 O2 89.37(11) 2_665 . ?
N2 Cd1 O2 88.56(12) . . ?
O3 Cd1 O2 54.17(10) . . ?
N1 Cd1 C23 94.65(12) 1_464 . ?
O4 Cd1 C23 115.31(12) . . ?
O5 Cd1 C23 116.86(12) 2_665 . ?
N2 Cd1 C23 88.63(12) . . ?
O3 Cd1 C23 26.67(11) . . ?
O2 Cd1 C23 27.52(11) . . ?
N1 Cd1 O5 82.97(11) 1_464 . ?
O4 Cd1 O5 50.04(9) . . ?
O5 Cd1 O5 78.01(11) 2_665 . ?
N2 Cd1 O5 95.08(11) . . ?
O3 Cd1 O5 138.41(9) . . ?
O2 Cd1 O5 166.68(9) . . ?
C23 Cd1 O5 164.87(11) . . ?
C21 N1 C20 116.1(3) . . ?
C21 N1 Cd1 124.2(2) . 1_646 ?
C20 N1 Cd1 119.7(2) . 1_646 ?
C5 N2 C1 116.9(3) . . ?
C5 N2 Cd1 122.0(2) . . ?
C1 N2 Cd1 120.7(3) . . ?
H1C O1 H1D 108.4 . . ?
C23 O2 Cd1 89.6(2) . . ?
C23 O3 Cd1 94.5(3) . . ?
C30 O4 Cd1 104.2(2) . . ?
C30 O5 Cd1 175.8(3) . 2_665 ?
C30 O5 Cd1 82.2(2) . . ?
Cd1 O5 Cd1 101.99(11) 2_665 . ?
C39 C37 H37A 109.5 . . ?
C39 C37 H37B 109.4 . . ?
H37A C37 H37B 109.5 . . ?
C39 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C39 N3 129(5) . . ?
O7 C39 C37 118(8) . . ?
N3 C39 C37 113(4) . . ?
N3 C38 H38A 109.4 . . ?
N3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 N3 C38 124(4) . . ?
C39 N3 C40 118(3) . . ?
C38 N3 C40 118(6) . . ?
N3 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_refine_diff_density_max         0.733
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_CP4
_database_code_depnum_ccdc_archive 'CCDC 2112421'
loop_
_audit_author_name
_audit_author_address
'Hu feilong'
;guangxi university for nationalities
China
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 Cd Cl2 N2 O4'
_chemical_formula_weight         735.90

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'
Cl Cl 0.1484 0.1585 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   36.91(2)
_cell_length_b                   11.996(7)
_cell_length_c                   16.488(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.323(11)
_cell_angle_gamma                90
_cell_volume                     6800(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6628
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.11

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             2976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.840
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      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            17921
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.798
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5975
_reflns_number_gt                5161
_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-2017/1 (Sheldrick, 2017)'
_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)+(0.0401P)²+9.5734P] 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         5975
_refine_ls_number_parameters     408
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.25775(8) 0.0597(2) 1.06816(18) 0.0384(6) Uani 1 1 d . . . . .
C2 C 0.27293(8) -0.0581(2) 1.07997(18) 0.0385(6) Uani 1 1 d . . . . .
C3 C 0.30221(9) -0.0901(3) 1.0506(2) 0.0486(7) Uani 1 1 d . . . . .
H3 H 0.313137 -0.038925 1.023728 0.058 Uiso 1 1 calc R U . . .
C4 C 0.31471(10) -0.1992(3) 1.0619(2) 0.0593(9) Uani 1 1 d . . . . .
C5 C 0.29915(13) -0.2776(3) 1.1014(3) 0.0699(11) Uani 1 1 d . . . . .
H5 H 0.308039 -0.350848 1.108235 0.084 Uiso 1 1 calc R U . . .
C6 C 0.27024(14) -0.2449(3) 1.1302(3) 0.0709(12) Uani 1 1 d . . . . .
H6 H 0.259416 -0.296328 1.157035 0.085 Uiso 1 1 calc R U . . .
C7 C 0.25713(10) -0.1359(3) 1.1196(2) 0.0551(8) Uani 1 1 d . . . . .
H7 H 0.237524 -0.114654 1.139332 0.066 Uiso 1 1 calc R U . . .
C8 C 0.15798(9) 0.3483(3) 1.1218(2) 0.0485(7) Uani 1 1 d . . . . .
C9 C 0.12414(10) 0.3931(3) 1.1442(2) 0.0607(9) Uani 1 1 d . . . . .
C10 C 0.10831(11) 0.3274(4) 1.1922(3) 0.0757(11) Uani 1 1 d . . . . .
H10 H 0.119265 0.258725 1.213787 0.091 Uiso 1 1 calc R U . . .
C11 C 0.07611(14) 0.3654(5) 1.2076(3) 0.0985(15) Uani 1 1 d . . . . .
C12 C 0.05969(18) 0.4676(6) 1.1771(5) 0.134(2) Uani 1 1 d . . . . .
H12 H 0.038562 0.493242 1.189779 0.161 Uiso 1 1 calc R U . . .
C13 C 0.07479(19) 0.5305(5) 1.1283(5) 0.146(3) Uani 1 1 d . . . . .
H13 H 0.063309 0.598335 1.105820 0.175 Uiso 1 1 calc R U . . .
C14 C 0.10751(15) 0.4939(4) 1.1115(4) 0.1042(17) Uani 1 1 d . . . . .
H14 H 0.117836 0.537528 1.078482 0.125 Uiso 1 1 calc R U . . .
C15 C 0.15232(8) 0.0881(3) 0.9287(2) 0.0504(7) Uani 1 1 d . . . . .
H15 H 0.169147 0.036640 0.965826 0.060 Uiso 1 1 calc R U . . .
C16 C 0.11970(9) 0.0492(3) 0.8624(2) 0.0558(8) Uani 1 1 d . . . . .
H16 H 0.115066 -0.027106 0.855603 0.067 Uiso 1 1 calc R U . . .
C17 C 0.09383(8) 0.1232(3) 0.8058(2) 0.0502(8) Uani 1 1 d . . . . .
C18 C 0.10292(10) 0.2352(3) 0.8198(2) 0.0603(9) Uani 1 1 d . . . . .
H18 H 0.086597 0.288247 0.783455 0.072 Uiso 1 1 calc R U . . .
C19 C 0.13600(10) 0.2685(3) 0.8871(2) 0.0581(9) Uani 1 1 d . . . . .
H19 H 0.141377 0.344343 0.894860 0.070 Uiso 1 1 calc R U . . .
C20 C 0.05875(9) 0.0799(3) 0.7363(2) 0.0623(9) Uani 1 1 d . . . . .
H20 H 0.057589 0.002872 0.729183 0.075 Uiso 1 1 calc R U . . .
C21 C 0.02932(9) 0.1352(3) 0.6839(2) 0.0592(9) Uani 1 1 d . . . . .
H21 H 0.030155 0.212389 0.689586 0.071 Uiso 1 1 calc R U . . .
C22 C -0.00564(8) 0.0868(3) 0.6154(2) 0.0539(8) Uani 1 1 d . . . . .
C23 C -0.00877(9) -0.0280(3) 0.6044(2) 0.0569(8) Uani 1 1 d . . . . .
H23 H 0.011191 -0.072509 0.640754 0.068 Uiso 1 1 calc R U . . .
C24 C -0.04040(8) -0.0798(3) 0.5416(2) 0.0522(8) Uani 1 1 d . . . . .
C25 C -0.07034(8) -0.0117(3) 0.4872(2) 0.0502(8) Uani 1 1 d . . . . .
C26 C -0.06697(9) 0.1046(3) 0.4987(2) 0.0565(8) Uani 1 1 d . . . . .
H26 H -0.086817 0.149437 0.462515 0.068 Uiso 1 1 calc R U . . .
C27 C -0.03547(9) 0.1553(3) 0.5615(2) 0.0561(8) Uani 1 1 d . . . . .
C28 C -0.03475(12) 0.2814(3) 0.5697(3) 0.0764(11) Uani 1 1 d . . . . .
H28A H -0.014469 0.311014 0.552507 0.115 Uiso 1 1 calc R U . . .
H28B H -0.029986 0.301575 0.629017 0.115 Uiso 1 1 calc R U . . .
H28C H -0.059353 0.311204 0.532719 0.115 Uiso 1 1 calc R U . . .
C29 C -0.04120(10) -0.2039(3) 0.5341(2) 0.0676(10) Uani 1 1 d . . . . .
H29A H -0.017833 -0.234304 0.576077 0.101 Uiso 1 1 calc R U . . .
H29B H -0.042932 -0.224695 0.476579 0.101 Uiso 1 1 calc R U . . .
H29C H -0.063342 -0.232510 0.544798 0.101 Uiso 1 1 calc R U . . .
C30 C -0.10429(8) -0.0632(3) 0.4198(2) 0.0500(8) Uani 1 1 d . . . . .
H30 H -0.102608 -0.139277 0.410937 0.060 Uiso 1 1 calc R U . . .
C31 C -0.13686(8) -0.0136(3) 0.3704(2) 0.0505(8) Uani 1 1 d . . . . .
H31 H -0.139137 0.062357 0.378789 0.061 Uiso 1 1 calc R U . . .
C32 C -0.16963(8) -0.0688(3) 0.30357(19) 0.0434(7) Uani 1 1 d . . . . .
C33 C -0.17271(9) -0.1834(3) 0.2885(2) 0.0542(8) Uani 1 1 d . . . . .
H33 H -0.152785 -0.230207 0.321891 0.065 Uiso 1 1 calc R U . . .
C34 C -0.20479(9) -0.2277(3) 0.2252(2) 0.0510(8) Uani 1 1 d . . . . .
H34 H -0.206015 -0.304575 0.217262 0.061 Uiso 1 1 calc R U . . .
C35 C -0.23185(8) -0.0551(2) 0.18864(19) 0.0453(7) Uani 1 1 d . . . . .
H35 H -0.252116 -0.010031 0.154197 0.054 Uiso 1 1 calc R U . . .
C36 C -0.20074(8) -0.0050(3) 0.25183(19) 0.0458(7) Uani 1 1 d . . . . .
H36 H -0.200597 0.071732 0.259806 0.055 Uiso 1 1 calc R U . . .
Cd1 Cd 0.21244(2) 0.26077(2) 1.06408(2) 0.03544(8) Uani 1 1 d . U . . .
Cl1 Cl 0.05463(5) 0.27832(19) 1.26327(13) 0.1493(7) Uani 1 1 d . . . . .
Cl2 Cl 0.35077(5) -0.24301(11) 1.02350(11) 0.1121(5) Uani 1 1 d . . . . .
N1 N 0.16078(6) 0.1967(2) 0.94204(16) 0.0448(6) Uani 1 1 d . . . . .
N2 N -0.23448(6) -0.16553(19) 0.17407(15) 0.0410(5) Uani 1 1 d . . . . .
O1 O 0.23116(6) 0.08207(17) 1.09674(15) 0.0521(5) Uani 1 1 d . . . . .
O2 O 0.27161(7) 0.13015(18) 1.03250(15) 0.0617(6) Uani 1 1 d . . . . .
O3 O 0.16952(7) 0.25097(18) 1.14467(18) 0.0596(6) Uani 1 1 d . . . . .
O4 O 0.17190(6) 0.40898(19) 1.07929(16) 0.0592(6) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.241(3) . ?
C1 O1 1.262(3) . ?
C1 C2 1.506(4) . ?
C2 C7 1.384(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.378(5) . ?
C4 C5 1.382(5) . ?
C4 Cl2 1.750(3) . ?
C5 C6 1.374(6) . ?
C6 C7 1.383(4) . ?
C8 O4 1.245(4) . ?
C8 O3 1.252(4) . ?
C8 C9 1.523(4) . ?
C8 Cd1 2.728(3) . ?
C9 C14 1.375(6) . ?
C9 C10 1.387(5) . ?
C10 C11 1.379(6) . ?
C11 C12 1.379(8) . ?
C11 Cl1 1.758(5) . ?
C12 C13 1.362(8) . ?
C13 C14 1.404(6) . ?
C15 N1 1.339(4) . ?
C15 C16 1.381(4) . ?
C16 C17 1.386(5) . ?
C17 C18 1.384(5) . ?
C17 C20 1.477(4) . ?
C18 C19 1.378(5) . ?
C19 N1 1.340(4) . ?
C20 C21 1.298(5) . ?
C21 C22 1.489(4) . ?
C22 C23 1.389(5) . ?
C22 C27 1.402(5) . ?
C23 C24 1.393(4) . ?
C24 C25 1.404(5) . ?
C24 C29 1.494(5) . ?
C25 C26 1.407(5) . ?
C25 C30 1.475(4) . ?
C26 C27 1.385(4) . ?
C27 C28 1.517(5) . ?
C30 C31 1.323(4) . ?
C31 C32 1.465(4) . ?
C32 C36 1.385(4) . ?
C32 C33 1.394(4) . ?
C33 C34 1.370(4) . ?
C34 N2 1.340(4) . ?
C35 N2 1.344(4) . ?
C35 C36 1.376(4) . ?
Cd1 O1 2.257(2) . ?
Cd1 O2 2.297(2) 7_557 ?
Cd1 N2 2.308(2) 3_556 ?
Cd1 N1 2.342(2) . ?
Cd1 O4 2.395(2) . ?
Cd1 O3 2.412(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
O2 C1 O1 122.8(3) . . ?
O2 C1 C2 120.1(3) . . ?
O1 C1 C2 117.0(2) . . ?
C7 C2 C3 119.5(3) . . ?
C7 C2 C1 119.5(3) . . ?
C3 C2 C1 120.9(3) . . ?
C4 C3 C2 118.7(3) . . ?
C3 C4 C5 122.3(3) . . ?
C3 C4 Cl2 119.8(3) . . ?
C5 C4 Cl2 117.8(3) . . ?
C6 C5 C4 118.4(3) . . ?
C5 C6 C7 120.5(3) . . ?
C6 C7 C2 120.6(3) . . ?
O4 C8 O3 123.4(3) . . ?
O4 C8 C9 118.2(3) . . ?
O3 C8 C9 118.4(3) . . ?
O4 C8 Cd1 61.36(16) . . ?
O3 C8 Cd1 62.17(17) . . ?
C9 C8 Cd1 173.5(2) . . ?
C14 C9 C10 120.2(4) . . ?
C14 C9 C8 120.3(3) . . ?
C10 C9 C8 119.4(3) . . ?
C11 C10 C9 119.2(4) . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 Cl1 119.8(4) . . ?
C10 C11 Cl1 118.8(5) . . ?
C13 C12 C11 119.2(5) . . ?
C12 C13 C14 120.7(5) . . ?
C9 C14 C13 119.4(5) . . ?
N1 C15 C16 122.9(3) . . ?
C15 C16 C17 120.3(3) . . ?
C18 C17 C16 116.4(3) . . ?
C18 C17 C20 124.2(3) . . ?
C16 C17 C20 119.5(3) . . ?
C19 C18 C17 120.4(3) . . ?
N1 C19 C18 123.0(3) . . ?
C21 C20 C17 128.5(4) . . ?
C20 C21 C22 126.2(4) . . ?
C23 C22 C27 119.4(3) . . ?
C23 C22 C21 119.6(3) . . ?
C27 C22 C21 121.1(3) . . ?
C22 C23 C24 123.1(3) . . ?
C23 C24 C25 117.9(3) . . ?
C23 C24 C29 119.4(3) . . ?
C25 C24 C29 122.7(3) . . ?
C24 C25 C26 118.7(3) . . ?
C24 C25 C30 119.6(3) . . ?
C26 C25 C30 121.7(3) . . ?
C27 C26 C25 123.1(3) . . ?
C26 C27 C22 117.9(3) . . ?
C26 C27 C28 119.2(3) . . ?
C22 C27 C28 122.9(3) . . ?
C31 C30 C25 127.5(3) . . ?
C30 C31 C32 125.2(3) . . ?
C36 C32 C33 116.0(3) . . ?
C36 C32 C31 119.1(3) . . ?
C33 C32 C31 124.8(3) . . ?
C34 C33 C32 120.7(3) . . ?
N2 C34 C33 123.1(3) . . ?
N2 C35 C36 123.5(3) . . ?
C35 C36 C32 120.1(3) . . ?
O1 Cd1 O2 124.97(8) . 7_557 ?
O1 Cd1 N2 94.45(8) . 3_556 ?
O2 Cd1 N2 88.18(10) 7_557 3_556 ?
O1 Cd1 N1 88.63(9) . . ?
O2 Cd1 N1 85.71(10) 7_557 . ?
N2 Cd1 N1 173.87(9) 3_556 . ?
O1 Cd1 O4 146.00(8) . . ?
O2 Cd1 O4 88.69(9) 7_557 . ?
N2 Cd1 O4 91.00(9) 3_556 . ?
N1 Cd1 O4 89.39(9) . . ?
O1 Cd1 O3 91.59(8) . . ?
O2 Cd1 O3 142.63(8) 7_557 . ?
N2 Cd1 O3 97.21(10) 3_556 . ?
N1 Cd1 O3 87.99(10) . . ?
O4 Cd1 O3 54.42(8) . . ?
O1 Cd1 C8 118.87(9) . . ?
O2 Cd1 C8 115.47(10) 7_557 . ?
N2 Cd1 C8 95.79(10) 3_556 . ?
N1 Cd1 C8 87.33(10) . . ?
O4 Cd1 C8 27.14(8) . . ?
O3 Cd1 C8 27.33(8) . . ?
C15 N1 C19 117.0(3) . . ?
C15 N1 Cd1 121.9(2) . . ?
C19 N1 Cd1 120.8(2) . . ?
C34 N2 C35 116.5(2) . . ?
C34 N2 Cd1 123.18(19) . 3_444 ?
C35 N2 Cd1 120.26(18) . 3_444 ?
C1 O1 Cd1 108.99(18) . . ?
C1 O2 Cd1 165.9(2) . 7_557 ?
C8 O3 Cd1 90.50(19) . . ?
C8 O4 Cd1 91.50(19) . . ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_CP3
_database_code_depnum_ccdc_archive 'CCDC 2112420'
loop_
_audit_author_name
_audit_author_address
'Hu feilong'
;guangxi university for nationalities
China
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 Cd Cl2 N2 O4'
_chemical_formula_weight         735.90

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'
Cl Cl 0.1484 0.1585 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   22.4179(9)
_cell_length_b                   20.6460(5)
_cell_length_c                   15.1267(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.979(4)
_cell_angle_gamma                90
_cell_volume                     6537.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7010
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      29.33

_exptl_crystal_description       block
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             2976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.873
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.918
_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      293(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            21425
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.432
_diffrn_reflns_theta_max         28.762
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7673
_reflns_number_gt                6408
_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-2017/1 (Sheldrick, 2017)'
_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)+(0.0336P)²+2.4513P] 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         7673
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15043(10) 0.34654(10) 1.05706(15) 0.0435(5) Uani 1 1 d . . . . .
C2 C 0.19812(9) 0.31946(10) 1.14743(13) 0.0391(4) Uani 1 1 d . . . . .
C3 C 0.18689(10) 0.32476(12) 1.23095(15) 0.0526(6) Uani 1 1 d . . . . .
H3 H 0.151805 0.348115 1.232497 0.063 Uiso 1 1 calc R U . . .
C4 C 0.22766(11) 0.29543(13) 1.31266(15) 0.0560(6) Uani 1 1 d . . . . .
H4 H 0.220628 0.299703 1.369351 0.067 Uiso 1 1 calc R U . . .
C5 C 0.27832(10) 0.26017(11) 1.30900(15) 0.0478(5) Uani 1 1 d . . . . .
C6 C 0.29116(11) 0.25530(13) 1.22744(16) 0.0599(6) Uani 1 1 d . . . . .
H6 H 0.326495 0.232160 1.226391 0.072 Uiso 1 1 calc R U . . .
C7 C 0.25064(11) 0.28542(12) 1.14649(15) 0.0555(6) Uani 1 1 d . . . . .
H7 H 0.259028 0.282607 1.090689 0.067 Uiso 1 1 calc R U . . .
C8 C -0.09069(9) 0.38848(9) 0.80268(14) 0.0369(4) Uani 1 1 d . . . . .
C9 C -0.15360(9) 0.42246(9) 0.78123(14) 0.0376(4) Uani 1 1 d . . . . .
C10 C -0.16178(10) 0.46593(11) 0.84596(16) 0.0479(5) Uani 1 1 d . . . . .
H10 H -0.129225 0.471454 0.904386 0.057 Uiso 1 1 calc R U . . .
C11 C -0.21739(12) 0.50099(12) 0.8249(2) 0.0652(7) Uani 1 1 d . . . . .
H11 H -0.222292 0.530527 0.868234 0.078 Uiso 1 1 calc R U . . .
C12 C -0.26556(12) 0.49169(13) 0.7389(2) 0.0691(8) Uani 1 1 d . . . . .
C13 C -0.25975(12) 0.44797(15) 0.6746(2) 0.0690(7) Uani 1 1 d . . . . .
H13 H -0.293343 0.441507 0.617520 0.083 Uiso 1 1 calc R U . . .
C14 C -0.20340(11) 0.41334(12) 0.69510(15) 0.0515(5) Uani 1 1 d . . . . .
H14 H -0.198881 0.383989 0.651283 0.062 Uiso 1 1 calc R U . . .
C15 C 0.00982(10) 0.52272(10) 0.87951(17) 0.0476(5) Uani 1 1 d . . . . .
H15 H -0.028484 0.503613 0.876233 0.057 Uiso 1 1 calc R U . . .
C16 C 0.01199(10) 0.58872(9) 0.87543(16) 0.0439(5) Uani 1 1 d . . . . .
H16 H -0.024265 0.613019 0.868957 0.053 Uiso 1 1 calc R U . . .
C17 C 0.06813(10) 0.61958(9) 0.88092(13) 0.0343(4) Uani 1 1 d . . . . .
C18 C 0.11983(10) 0.57922(9) 0.89091(15) 0.0441(5) Uani 1 1 d . . . . .
H18 H 0.158888 0.597068 0.895337 0.053 Uiso 1 1 calc R U . . .
C19 C 0.11357(10) 0.51305(10) 0.89429(15) 0.0441(5) Uani 1 1 d . . . . .
H19 H 0.149099 0.487407 0.901383 0.053 Uiso 1 1 calc R U . . .
C20 C 0.07375(10) 0.69021(9) 0.87802(14) 0.0395(4) Uani 1 1 d . . . . .
H20 H 0.111296 0.706561 0.873815 0.047 Uiso 1 1 calc R U . . .
C21 C 0.03046(11) 0.73291(9) 0.88081(14) 0.0424(5) Uani 1 1 d . . . . .
H21 H -0.007949 0.716430 0.881633 0.051 Uiso 1 1 calc R U . . .
C22 C 0.03698(10) 0.80357(9) 0.88275(14) 0.0405(5) Uani 1 1 d . . . . .
C23 C -0.01632(11) 0.84443(10) 0.86591(15) 0.0439(5) Uani 1 1 d . . . . .
C24 C -0.00641(11) 0.91073(10) 0.86925(16) 0.0478(5) Uani 1 1 d . . . . .
H24 H -0.041620 0.937777 0.857183 0.057 Uiso 1 1 calc R U . . .
C25 C 0.05332(11) 0.93908(10) 0.88968(15) 0.0465(5) Uani 1 1 d . . . . .
C26 C 0.10688(11) 0.89861(10) 0.90789(17) 0.0498(5) Uani 1 1 d . . . . .
C27 C 0.09695(11) 0.83223(10) 0.90365(16) 0.0477(5) Uani 1 1 d . . . . .
H27 H 0.132174 0.805259 0.915368 0.057 Uiso 1 1 calc R U . . .
C28 C 0.17385(13) 0.92410(12) 0.9334(2) 0.0821(9) Uani 1 1 d . . . . .
H28A H 0.202117 0.889034 0.934048 0.123 Uiso 1 1 calc R U . . .
H28B H 0.187226 0.943734 0.995009 0.123 Uiso 1 1 calc R U . . .
H28C H 0.174919 0.955774 0.887581 0.123 Uiso 1 1 calc R U . . .
C29 C -0.08251(12) 0.81832(11) 0.84434(19) 0.0589(6) Uani 1 1 d . . . . .
H29A H -0.111824 0.853650 0.836345 0.088 Uiso 1 1 calc R U . . .
H29B H -0.083205 0.791390 0.895700 0.088 Uiso 1 1 calc R U . . .
H29C H -0.094849 0.793214 0.787176 0.088 Uiso 1 1 calc R U . . .
C30 C 0.06068(12) 1.00992(10) 0.89056(17) 0.0551(6) Uani 1 1 d . . . . .
H30 H 0.099385 1.025359 0.889472 0.066 Uiso 1 1 calc R U . . .
C31 C 0.01869(12) 1.05399(10) 0.89271(17) 0.0533(6) Uani 1 1 d . . . . .
H31 H -0.019244 1.038796 0.896977 0.064 Uiso 1 1 calc R U . . .
C32 C 0.02550(12) 1.12436(9) 0.88910(16) 0.0448(5) Uani 1 1 d . . . . .
C33 C -0.02247(11) 1.16515(10) 0.89311(17) 0.0529(6) Uani 1 1 d . . . . .
H33 H -0.059617 1.147861 0.897510 0.063 Uiso 1 1 calc R U . . .
C34 C -0.01528(10) 1.23137(10) 0.89059(16) 0.0481(5) Uani 1 1 d . . . . .
H34 H -0.048613 1.257529 0.892319 0.058 Uiso 1 1 calc R U . . .
C35 C 0.08310(13) 1.22077(10) 0.8834(2) 0.0628(7) Uani 1 1 d . . . . .
H35 H 0.120207 1.239519 0.881022 0.075 Uiso 1 1 calc R U . . .
C36 C 0.07956(13) 1.15462(11) 0.8843(2) 0.0664(7) Uani 1 1 d . . . . .
H36 H 0.113521 1.129823 0.881704 0.080 Uiso 1 1 calc R U . . .
Cd1 Cd 0.05015(2) 0.37150(2) 0.89307(2) 0.03344(5) Uani 1 1 d . . . . .
Cl1 Cl 0.32655(3) 0.21894(4) 1.40959(4) 0.0742(2) Uani 1 1 d . . . . .
Cl2 Cl -0.33551(4) 0.53708(5) 0.71135(9) 0.1246(4) Uani 1 1 d . . . . .
N1 N 0.03643(8) 1.25981(8) 0.88585(11) 0.0405(4) Uani 1 1 d . . . . .
N2 N 0.05919(8) 0.48387(8) 0.88790(11) 0.0386(4) Uani 1 1 d . . . . .
O1 O -0.07940(9) 0.36102(8) 0.73677(12) 0.0591(4) Uani 1 1 d . . . . .
O2 O -0.05177(7) 0.39066(7) 0.88608(10) 0.0458(3) Uani 1 1 d . . . . .
O3 O 0.09647(7) 0.36159(8) 1.05713(11) 0.0571(4) Uani 1 1 d . . . . .
O4 O 0.16506(8) 0.35021(9) 0.98540(11) 0.0602(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
C1 O4 1.242(3) . ?
C1 O3 1.249(3) . ?
C1 C2 1.509(3) . ?
C1 Cd1 2.735(2) . ?
C2 C7 1.376(3) . ?
C2 C3 1.378(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.367(3) . ?
C5 C6 1.367(3) . ?
C5 Cl1 1.741(2) . ?
C6 C7 1.384(3) . ?
C8 O1 1.249(2) . ?
C8 O2 1.252(2) . ?
C8 C9 1.503(3) . ?
C9 C10 1.388(3) . ?
C9 C14 1.392(3) . ?
C10 C11 1.377(3) . ?
C11 C12 1.375(4) . ?
C12 C13 1.367(4) . ?
C12 Cl2 1.744(3) . ?
C13 C14 1.387(3) . ?
C15 N2 1.336(3) . ?
C15 C16 1.366(3) . ?
C16 C17 1.386(3) . ?
C17 C18 1.391(3) . ?
C17 C20 1.466(2) . ?
C18 C19 1.376(3) . ?
C19 N2 1.332(3) . ?
C20 C21 1.323(3) . ?
C21 C22 1.465(3) . ?
C22 C27 1.398(3) . ?
C22 C23 1.409(3) . ?
C23 C24 1.385(3) . ?
C23 C29 1.501(3) . ?
C24 C25 1.391(3) . ?
C25 C26 1.407(3) . ?
C25 C30 1.471(3) . ?
C26 C27 1.386(3) . ?
C26 C28 1.505(3) . ?
C30 C31 1.318(3) . ?
C31 C32 1.464(3) . ?
C32 C33 1.384(3) . ?
C32 C36 1.388(3) . ?
C33 C34 1.379(3) . ?
C34 N1 1.324(3) . ?
C35 N1 1.331(3) . ?
C35 C36 1.368(3) . ?
Cd1 O2 2.2837(14) . ?
Cd1 O1 2.2927(16) 2_556 ?
Cd1 N1 2.3238(16) 1_545 ?
Cd1 O3 2.3311(15) . ?
Cd1 N2 2.3327(16) . ?
Cd1 O4 2.4906(16) . ?

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 C1 O3 122.95(19) . . ?
O4 C1 C2 119.4(2) . . ?
O3 C1 C2 117.6(2) . . ?
O4 C1 Cd1 65.49(11) . . ?
O3 C1 Cd1 58.15(11) . . ?
C2 C1 Cd1 167.70(15) . . ?
C7 C2 C3 119.20(18) . . ?
C7 C2 C1 120.75(19) . . ?
C3 C2 C1 119.89(19) . . ?
C2 C3 C4 120.3(2) . . ?
C5 C4 C3 119.3(2) . . ?
C4 C5 C6 121.48(19) . . ?
C4 C5 Cl1 119.35(18) . . ?
C6 C5 Cl1 119.15(17) . . ?
C5 C6 C7 118.8(2) . . ?
C2 C7 C6 120.9(2) . . ?
O1 C8 O2 123.6(2) . . ?
O1 C8 C9 118.83(18) . . ?
O2 C8 C9 117.54(18) . . ?
C10 C9 C14 118.9(2) . . ?
C10 C9 C8 120.03(18) . . ?
C14 C9 C8 121.00(19) . . ?
C11 C10 C9 121.0(2) . . ?
C12 C11 C10 119.0(3) . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 Cl2 119.4(2) . . ?
C11 C12 Cl2 119.0(2) . . ?
C12 C13 C14 119.5(2) . . ?
C13 C14 C9 120.0(2) . . ?
N2 C15 C16 124.2(2) . . ?
C15 C16 C17 120.14(19) . . ?
C16 C17 C18 115.75(17) . . ?
C16 C17 C20 122.77(18) . . ?
C18 C17 C20 121.48(18) . . ?
C19 C18 C17 120.44(19) . . ?
N2 C19 C18 123.31(19) . . ?
C21 C20 C17 126.2(2) . . ?
C20 C21 C22 126.5(2) . . ?
C27 C22 C23 118.16(18) . . ?
C27 C22 C21 120.47(19) . . ?
C23 C22 C21 121.36(19) . . ?
C24 C23 C22 118.1(2) . . ?
C24 C23 C29 119.7(2) . . ?
C22 C23 C29 122.17(18) . . ?
C23 C24 C25 123.6(2) . . ?
C24 C25 C26 118.67(19) . . ?
C24 C25 C30 121.1(2) . . ?
C26 C25 C30 120.2(2) . . ?
C27 C26 C25 117.8(2) . . ?
C27 C26 C28 119.1(2) . . ?
C25 C26 C28 123.08(19) . . ?
C26 C27 C22 123.7(2) . . ?
C31 C30 C25 127.4(2) . . ?
C30 C31 C32 126.8(2) . . ?
C33 C32 C36 115.78(19) . . ?
C33 C32 C31 120.6(2) . . ?
C36 C32 C31 123.6(2) . . ?
C34 C33 C32 120.1(2) . . ?
N1 C34 C33 123.7(2) . . ?
N1 C35 C36 123.7(2) . . ?
C35 C36 C32 120.3(2) . . ?
O2 Cd1 O1 124.40(6) . 2_556 ?
O2 Cd1 N1 93.23(6) . 1_545 ?
O1 Cd1 N1 86.55(6) 2_556 1_545 ?
O2 Cd1 O3 96.97(5) . . ?
O1 Cd1 O3 138.48(6) 2_556 . ?
N1 Cd1 O3 87.94(6) 1_545 . ?
O2 Cd1 N2 85.62(5) . . ?
O1 Cd1 N2 90.59(6) 2_556 . ?
N1 Cd1 N2 175.59(6) 1_545 . ?
O3 Cd1 N2 96.43(6) . . ?
O2 Cd1 O4 150.84(5) . . ?
O1 Cd1 O4 84.73(6) 2_556 . ?
N1 Cd1 O4 86.80(6) 1_545 . ?
O3 Cd1 O4 53.87(5) . . ?
N2 Cd1 O4 96.29(6) . . ?
O2 Cd1 C1 123.95(6) . . ?
O1 Cd1 C1 111.40(7) 2_556 . ?
N1 Cd1 C1 84.70(6) 1_545 . ?
O3 Cd1 C1 27.08(6) . . ?
N2 Cd1 C1 99.48(6) . . ?
O4 Cd1 C1 26.98(6) . . ?
C34 N1 C35 116.41(18) . . ?
C34 N1 Cd1 122.76(14) . 1_565 ?
C35 N1 Cd1 120.66(14) . 1_565 ?
C19 N2 C15 116.18(17) . . ?
C19 N2 Cd1 122.38(13) . . ?
C15 N2 Cd1 121.44(13) . . ?
C8 O1 Cd1 147.43(14) . 2_556 ?
C8 O2 Cd1 111.42(13) . . ?
C1 O3 Cd1 94.77(13) . . ?
C1 O4 Cd1 87.53(13) . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2112422'
loop_
_audit_author_name
_audit_author_address
'Hu feilong'
;guangxi university for nationalities
China
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Cd Cl2 N2 O4'
_chemical_formula_weight         731.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           ?
_space_group_name_H-M_alt        'I 2/c'
_space_group_name_Hall           '-I 2yc'

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

_cell_length_a                   17.3731(16)
_cell_length_b                   11.8564(12)
_cell_length_c                   32.707(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.366(8)
_cell_angle_gamma                90
_cell_volume                     6681.5(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6250
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.1

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             2944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.854
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.868
_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      293(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            25625
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.053
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6111
_reflns_number_gt                4259
_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-2017/1 (Sheldrick, 2017)'
_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)+(0.0712P)²+18.5130P] 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         6111
_refine_ls_number_parameters     420
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6719(4) -0.1971(5) 0.97770(19) 0.0613(16) Uani 1 1 d . . . . .
H1 H 0.661190 -0.245183 0.998719 0.074 Uiso 1 1 calc R U . . .
C2 C 0.6952(4) -0.2436(6) 0.9428(2) 0.080(2) Uani 1 1 d . . . . .
H2 H 0.700067 -0.321451 0.940706 0.096 Uiso 1 1 calc R U . . .
C3 C 0.7111(5) -0.1760(6) 0.9114(2) 0.084(2) Uani 1 1 d . . . . .
C4 C 0.7061(4) -0.0635(6) 0.9172(2) 0.0697(18) Uani 1 1 d . . . . .
H4 H 0.718309 -0.013923 0.896979 0.084 Uiso 1 1 calc R U . . .
C5 C 0.6833(4) -0.0224(6) 0.9529(2) 0.0654(17) Uani 1 1 d . . . . .
H5 H 0.681131 0.055414 0.956227 0.079 Uiso 1 1 calc R U . . .
C6 C 0.6972(8) -0.2209(12) 0.8647(4) 0.066(2) Uani 0.5 1 d . U P A 1
C7 C 0.7386(7) -0.1535(13) 0.8329(4) 0.066(2) Uani 0.5 1 d D U P A 1
C6' C 0.7590(7) -0.2352(12) 0.8824(4) 0.066(2) Uani 0.5 1 d . U P A 2
C7' C 0.7796(8) -0.1750(13) 0.8505(4) 0.066(2) Uani 0.5 1 d . U P A 2
C8 C 0.8062(4) -0.2205(7) 0.81355(18) 0.0678(19) Uani 1 1 d . . . . .
C9 C 0.8335(4) -0.1515(7) 0.7847(2) 0.077(2) Uani 1 1 d . . . . .
C10 C 0.8303(6) -0.0260(8) 0.7849(3) 0.105(3) Uani 1 1 d . . . . .
H10A H 0.857019 0.003002 0.763158 0.157 Uiso 1 1 calc R U . . .
H10B H 0.854774 0.001777 0.810919 0.157 Uiso 1 1 calc R U . . .
H10C H 0.777176 -0.001770 0.780640 0.157 Uiso 1 1 calc R U . . .
C11 C 0.6830(4) -0.1650(7) 0.6886(2) 0.078(2) Uani 1 1 d . . . . .
H11 H 0.697695 -0.120527 0.667468 0.093 Uiso 1 1 calc R U . . .
C12 C 0.6519(5) -0.1123(8) 0.7199(3) 0.101(3) Uani 1 1 d . U . . .
C13 C 0.6426(6) 0.0145(8) 0.7183(4) 0.137(4) Uani 1 1 d . . . . .
H13A H 0.658496 0.045659 0.745149 0.206 Uiso 1 1 calc R U . . .
H13B H 0.589193 0.033019 0.709713 0.206 Uiso 1 1 calc R U . . .
H13C H 0.674208 0.045248 0.699009 0.206 Uiso 1 1 calc R U . . .
C14 C 0.6356(8) -0.1799(10) 0.7521(4) 0.152(4) Uani 1 1 d . U . . .
C15 C 0.6376(8) -0.2973(10) 0.7473(4) 0.166(5) Uani 1 1 d . U . . .
H15 H 0.618230 -0.342373 0.766904 0.200 Uiso 1 1 calc R U . . .
C16 C 0.6572(7) -0.1364(14) 0.8046(4) 0.081(3) Uani 0.5 1 d D U P A 1
C17 C 0.6164(8) -0.2051(14) 0.8354(4) 0.076(2) Uani 0.5 1 d . U P A 1
C16' C 0.5724(8) -0.1171(14) 0.7726(4) 0.081(3) Uani 0.5 1 d . U P A 2
C17' C 0.5637(8) -0.1685(14) 0.8090(4) 0.076(2) Uani 0.5 1 d . U P A 2
C18 C 0.5408(6) -0.1387(9) 0.8499(3) 0.112(3) Uani 1 1 d . . . . .
C19 C 0.5024(4) -0.2073(7) 0.8729(2) 0.082(2) Uani 1 1 d . . . . .
H19 H 0.504540 -0.284972 0.869280 0.098 Uiso 1 1 calc R U . . .
C20 C 0.4600(4) -0.1637(7) 0.9016(2) 0.0720(19) Uani 1 1 d . . . . .
H20 H 0.432864 -0.212949 0.916677 0.086 Uiso 1 1 calc R U . . .
C21 C 0.4921(4) 0.0144(7) 0.8856(2) 0.078(2) Uani 1 1 d . . . . .
H21 H 0.489007 0.091965 0.889249 0.094 Uiso 1 1 calc R U . . .
C22 C 0.5343(6) -0.0264(9) 0.8559(3) 0.110(3) Uani 1 1 d . . . . .
H22 H 0.558473 0.023798 0.839820 0.132 Uiso 1 1 calc R U . . .
C23 C 0.2823(4) 0.0998(6) 0.9048(2) 0.0641(17) Uani 1 1 d . . . . .
C24 C 0.2255(5) 0.1437(7) 0.8703(2) 0.082(2) Uani 1 1 d . . . . .
C25 C 0.1593(6) 0.0858(11) 0.8579(3) 0.121(4) Uani 1 1 d . . . . .
H25 H 0.149132 0.018967 0.871049 0.145 Uiso 1 1 calc R U . . .
C26 C 0.1071(6) 0.1256(14) 0.8258(4) 0.157(5) Uani 1 1 d . U . . .
C27 C 0.1237(8) 0.2237(14) 0.8055(4) 0.175(5) Uani 1 1 d . U . . .
H27 H 0.088999 0.251506 0.783859 0.210 Uiso 1 1 calc R U . . .
C28 C 0.1892(9) 0.2770(13) 0.8173(4) 0.195(6) Uani 1 1 d . U . . .
H28 H 0.200933 0.341839 0.803335 0.234 Uiso 1 1 calc R U . . .
C29 C 0.2407(7) 0.2394(9) 0.8498(4) 0.141(4) Uani 1 1 d . . . . .
H29 H 0.286171 0.279363 0.857733 0.169 Uiso 1 1 calc R U . . .
C30 C 0.5560(4) 0.1871(5) 0.99081(19) 0.0558(15) Uani 1 1 d . . . . .
C31 C 0.5527(3) 0.3059(5) 0.97513(19) 0.0544(14) Uani 1 1 d . . . . .
C32 C 0.4889(4) 0.3446(6) 0.9492(2) 0.0638(16) Uani 1 1 d . . . . .
H32 H 0.447718 0.296589 0.940443 0.077 Uiso 1 1 calc R U . . .
C33 C 0.4875(4) 0.4549(7) 0.9368(2) 0.078(2) Uani 1 1 d . . . . .
C34 C 0.5478(5) 0.5269(7) 0.9495(3) 0.094(3) Uani 1 1 d . . . . .
H34 H 0.545969 0.601852 0.941080 0.112 Uiso 1 1 calc R U . . .
C35 C 0.6095(5) 0.4872(6) 0.9744(3) 0.090(3) Uani 1 1 d . . . . .
H35 H 0.650432 0.535654 0.983191 0.108 Uiso 1 1 calc R U . . .
C36 C 0.6135(4) 0.3785(6) 0.9870(2) 0.0706(18) Uani 1 1 d . . . . .
H36 H 0.657332 0.352594 1.003722 0.085 Uiso 1 1 calc R U . . .
Cd1 Cd 0.39289(2) 0.01629(3) 0.96241(2) 0.05031(17) Uani 1 1 d . . . . .
Cl1 Cl 0.40720(16) 0.5065(2) 0.90547(9) 0.1274(10) Uani 1 1 d . . . . .
Cl2 Cl 0.0263(2) 0.0471(6) 0.80927(16) 0.283(3) Uani 1 1 d . . . . .
N1 N 0.4560(3) -0.0526(5) 0.90902(16) 0.0632(14) Uani 1 1 d . . . . .
N2 N 0.6640(3) -0.0877(4) 0.98279(14) 0.0554(12) Uani 1 1 d . . . . .
O1 O 0.3386(3) 0.1592(4) 0.91849(16) 0.0797(13) Uani 1 1 d . . . . .
O2 O 0.2721(3) 0.0012(4) 0.91750(16) 0.0770(13) Uani 1 1 d . . . . .
O3 O 0.5006(3) 0.1241(4) 0.98179(18) 0.0938(16) Uani 1 1 d . . . . .
O4 O 0.6164(3) 0.1582(4) 1.01355(14) 0.0662(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.317(8) . ?
C1 C2 1.374(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.360(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.351(10) . ?
C3 C6' 1.513(13) . ?
C3 C6 1.607(14) . ?
C4 C5 1.368(9) . ?
C4 H4 0.9300 . ?
C5 N2 1.325(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.558(19) . ?
C6 C17 1.606(19) . ?
C7 C16 1.601(15) . ?
C7 C8 1.613(14) . ?
C6' C7' 1.349(19) . ?
C7' C8 1.453(13) . ?
C8 C11 1.374(10) 7_646 ?
C8 C9 1.378(10) . ?
C9 C15 1.360(10) 7_646 ?
C9 C10 1.490(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.369(10) . ?
C11 H11 0.9300 . ?
C12 C14 1.380(14) . ?
C12 C13 1.512(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.402(15) . ?
C14 C16' 1.549(15) . ?
C14 C16 1.787(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.54(2) . ?
C17 C18 1.653(15) . ?
C16' C17' 1.363(19) . ?
C17' C18 1.486(15) . ?
C18 C19 1.342(11) . ?
C18 C22 1.353(12) . ?
C19 C20 1.367(9) . ?
C19 H19 0.9300 . ?
C20 N1 1.342(9) . ?
C20 H20 0.9300 . ?
C21 N1 1.317(9) . ?
C21 C22 1.376(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 O1 1.241(8) . ?
C23 O2 1.260(8) . ?
C23 C24 1.494(10) . ?
C23 Cd1 2.700(7) . ?
C24 C25 1.356(12) . ?
C24 C29 1.361(12) . ?
C25 C26 1.380(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.388(18) . ?
C26 Cl2 1.712(13) . ?
C27 C28 1.316(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.371(13) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O3 1.224(7) . ?
C30 O4 1.254(7) . ?
C30 C31 1.497(9) . ?
C31 C36 1.379(8) . ?
C31 C32 1.385(8) . ?
C32 C33 1.368(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(11) . ?
C33 Cl1 1.734(7) . ?
C34 C35 1.346(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.352(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
Cd1 O4 2.226(4) 5_657 ?
Cd1 O3 2.288(5) . ?
Cd1 N2 2.316(5) 5_657 ?
Cd1 N1 2.326(5) . ?
Cd1 O1 2.340(5) . ?
Cd1 O2 2.409(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
N2 C1 C2 123.1(6) . . ?
N2 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 116.9(6) . . ?
C4 C3 C6' 126.6(8) . . ?
C2 C3 C6' 112.4(8) . . ?
C4 C3 C6 117.2(8) . . ?
C2 C3 C6 120.2(8) . . ?
C3 C4 C5 120.2(7) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N2 C5 C4 123.3(6) . . ?
N2 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C3 116.0(10) . . ?
C7 C6 C17 89.1(10) . . ?
C3 C6 C17 122.8(10) . . ?
C6 C7 C16 90.1(10) . . ?
C6 C7 C8 115.6(11) . . ?
C16 C7 C8 118.0(9) . . ?
C7' C6' C3 117.4(12) . . ?
C6' C7' C8 126.2(13) . . ?
C11 C8 C9 119.4(6) 7_646 . ?
C11 C8 C7' 118.0(9) 7_646 . ?
C9 C8 C7' 121.6(9) . . ?
C11 C8 C7 128.1(8) 7_646 . ?
C9 C8 C7 108.0(8) . . ?
C15 C9 C8 117.1(8) 7_646 . ?
C15 C9 C10 117.7(8) 7_646 . ?
C8 C9 C10 125.0(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C8 123.9(8) . 7_646 ?
C12 C11 H11 118.0 . . ?
C8 C11 H11 118.0 7_646 . ?
C11 C12 C14 116.4(9) . . ?
C11 C12 C13 118.5(9) . . ?
C14 C12 C13 125.0(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 118.8(9) . . ?
C12 C14 C16' 106.1(11) . . ?
C15 C14 C16' 123.7(11) . . ?
C12 C14 C16 121.7(11) . . ?
C15 C14 C16 112.9(12) . . ?
C9 C15 C14 123.1(9) 7_646 . ?
C9 C15 H15 118.5 7_646 . ?
C14 C15 H15 118.5 . . ?
C17 C16 C7 90.1(11) . . ?
C17 C16 C14 114.7(11) . . ?
C7 C16 C14 125.5(10) . . ?
C16 C17 C6 90.7(10) . . ?
C16 C17 C18 112.8(12) . . ?
C6 C17 C18 123.3(10) . . ?
C17' C16' C14 109.2(13) . . ?
C16' C17' C18 138.8(14) . . ?
C19 C18 C22 117.3(7) . . ?
C19 C18 C17' 124.7(10) . . ?
C22 C18 C17' 113.6(10) . . ?
C19 C18 C17 110.1(10) . . ?
C22 C18 C17 126.5(9) . . ?
C18 C19 C20 120.4(8) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
N1 C20 C19 122.7(7) . . ?
N1 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
N1 C21 C22 122.3(8) . . ?
N1 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C18 C22 C21 120.6(8) . . ?
C18 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
O1 C23 O2 123.0(6) . . ?
O1 C23 C24 119.2(7) . . ?
O2 C23 C24 117.7(7) . . ?
O1 C23 Cd1 60.0(3) . . ?
O2 C23 Cd1 63.1(3) . . ?
C24 C23 Cd1 175.2(5) . . ?
C25 C24 C29 118.9(8) . . ?
C25 C24 C23 120.1(8) . . ?
C29 C24 C23 120.9(8) . . ?
C24 C25 C26 120.4(11) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 119.5(12) . . ?
C25 C26 Cl2 119.2(12) . . ?
C27 C26 Cl2 121.2(10) . . ?
C28 C27 C26 119.2(11) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 121.6(13) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C28 120.4(11) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
O3 C30 O4 123.2(6) . . ?
O3 C30 C31 119.8(6) . . ?
O4 C30 C31 117.0(6) . . ?
C36 C31 C32 119.4(6) . . ?
C36 C31 C30 119.7(6) . . ?
C32 C31 C30 120.9(6) . . ?
C33 C32 C31 118.7(6) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 121.4(7) . . ?
C32 C33 Cl1 119.7(6) . . ?
C34 C33 Cl1 118.9(6) . . ?
C35 C34 C33 118.9(7) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 121.6(7) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 120.1(7) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
O4 Cd1 O3 120.98(18) 5_657 . ?
O4 Cd1 N2 90.52(17) 5_657 5_657 ?
O3 Cd1 N2 89.8(2) . 5_657 ?
O4 Cd1 N1 90.06(18) 5_657 . ?
O3 Cd1 N1 87.5(2) . . ?
N2 Cd1 N1 177.16(18) 5_657 . ?
O4 Cd1 O1 147.97(18) 5_657 . ?
O3 Cd1 O1 90.97(19) . . ?
N2 Cd1 O1 91.82(17) 5_657 . ?
N1 Cd1 O1 89.16(18) . . ?
O4 Cd1 O2 92.84(17) 5_657 . ?
O3 Cd1 O2 145.92(18) . . ?
N2 Cd1 O2 94.26(17) 5_657 . ?
N1 Cd1 O2 88.49(18) . . ?
O1 Cd1 O2 55.13(17) . . ?
O4 Cd1 C23 120.7(2) 5_657 . ?
O3 Cd1 C23 118.2(2) . . ?
N2 Cd1 C23 94.00(18) 5_657 . ?
N1 Cd1 C23 88.09(18) . . ?
O1 Cd1 C23 27.32(18) . . ?
O2 Cd1 C23 27.82(18) . . ?
C21 N1 C20 116.6(6) . . ?
C21 N1 Cd1 122.0(5) . . ?
C20 N1 Cd1 121.3(4) . . ?
C1 N2 C5 116.3(5) . . ?
C1 N2 Cd1 121.3(4) . 5_657 ?
C5 N2 Cd1 122.1(4) . 5_657 ?
C23 O1 Cd1 92.7(4) . . ?
C23 O2 Cd1 89.1(4) . . ?
C30 O3 Cd1 176.0(5) . . ?
C30 O4 Cd1 111.8(4) . 5_657 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C2 C3 -0.2(12) . . . . ?
C1 C2 C3 C4 2.9(12) . . . . ?
C1 C2 C3 C6' 161.8(8) . . . . ?
C1 C2 C3 C6 -149.8(8) . . . . ?
C2 C3 C4 C5 -2.3(12) . . . . ?
C6' C3 C4 C5 -157.9(9) . . . . ?
C6 C3 C4 C5 151.2(8) . . . . ?
C3 C4 C5 N2 -0.9(11) . . . . ?
C4 C3 C6 C7 44.6(13) . . . . ?
C2 C3 C6 C7 -162.8(10) . . . . ?
C4 C3 C6 C17 -62.5(15) . . . . ?
C2 C3 C6 C17 90.1(14) . . . . ?
C3 C6 C7 C16 -125.4(11) . . . . ?
C17 C6 C7 C16 1.2(10) . . . . ?
C3 C6 C7 C8 113.2(11) . . . . ?
C17 C6 C7 C8 -120.2(10) . . . . ?
C4 C3 C6' C7' -22.1(17) . . . . ?
C2 C3 C6' C7' -178.6(11) . . . . ?
C3 C6' C7' C8 -162.1(10) . . . . ?
C6' C7' C8 C11 -4.9(17) . . . 7_646 ?
C6' C7' C8 C9 -173.2(11) . . . . ?
C6 C7 C8 C11 21.3(13) . . . 7_646 ?
C16 C7 C8 C11 -83.6(14) . . . 7_646 ?
C6 C7 C8 C9 176.8(9) . . . . ?
C16 C7 C8 C9 72.0(13) . . . . ?
C11 C8 C9 C15 7.1(12) 7_646 . . 7_646 ?
C7' C8 C9 C15 175.2(11) . . . 7_646 ?
C7 C8 C9 C15 -151.0(10) . . . 7_646 ?
C11 C8 C9 C10 -175.9(8) 7_646 . . . ?
C7' C8 C9 C10 -7.8(13) . . . . ?
C7 C8 C9 C10 26.0(11) . . . . ?
C8 C11 C12 C14 4.1(14) 7_646 . . . ?
C8 C11 C12 C13 -179.5(8) 7_646 . . . ?
C11 C12 C14 C15 -11.7(18) . . . . ?
C13 C12 C14 C15 172.1(12) . . . . ?
C11 C12 C14 C16' -156.7(9) . . . . ?
C13 C12 C14 C16' 27.1(16) . . . . ?
C11 C12 C14 C16 137.7(9) . . . . ?
C13 C12 C14 C16 -38.5(17) . . . . ?
C12 C14 C15 C9 11(2) . . . 7_646 ?
C16' C14 C15 C9 149.0(13) . . . 7_646 ?
C16 C14 C15 C9 -141.4(12) . . . 7_646 ?
C6 C7 C16 C17 -1.2(11) . . . . ?
C8 C7 C16 C17 118.1(12) . . . . ?
C6 C7 C16 C14 -122.2(13) . . . . ?
C8 C7 C16 C14 -3(2) . . . . ?
C12 C14 C16 C17 164.4(11) . . . . ?
C15 C14 C16 C17 -44.6(15) . . . . ?
C12 C14 C16 C7 -86.3(17) . . . . ?
C15 C14 C16 C7 64.7(17) . . . . ?
C7 C16 C17 C6 1.2(10) . . . . ?
C14 C16 C17 C6 130.9(11) . . . . ?
C7 C16 C17 C18 128.1(11) . . . . ?
C14 C16 C17 C18 -102.2(13) . . . . ?
C7 C6 C17 C16 -1.2(11) . . . . ?
C3 C6 C17 C16 119.6(12) . . . . ?
C7 C6 C17 C18 -119.3(13) . . . . ?
C3 C6 C17 C18 2(2) . . . . ?
C12 C14 C16' C17' -168.9(12) . . . . ?
C15 C14 C16' C17' 48(2) . . . . ?
C14 C16' C17' C18 151.0(16) . . . . ?
C16' C17' C18 C19 146.3(17) . . . . ?
C16' C17' C18 C22 -10(2) . . . . ?
C16 C17 C18 C19 172.9(10) . . . . ?
C6 C17 C18 C19 -80.1(15) . . . . ?
C16 C17 C18 C22 -35.5(17) . . . . ?
C6 C17 C18 C22 71.4(18) . . . . ?
C22 C18 C19 C20 -1.4(15) . . . . ?
C17' C18 C19 C20 -156.5(10) . . . . ?
C17 C18 C19 C20 153.1(8) . . . . ?
C18 C19 C20 N1 -1.6(12) . . . . ?
C19 C18 C22 C21 2.4(16) . . . . ?
C17' C18 C22 C21 160.3(10) . . . . ?
C17 C18 C22 C21 -147.3(10) . . . . ?
N1 C21 C22 C18 -0.7(15) . . . . ?
O1 C23 C24 C25 -172.9(8) . . . . ?
O2 C23 C24 C25 10.0(11) . . . . ?
O1 C23 C24 C29 10.0(12) . . . . ?
O2 C23 C24 C29 -167.1(9) . . . . ?
C29 C24 C25 C26 -2.2(17) . . . . ?
C23 C24 C25 C26 -179.4(10) . . . . ?
C24 C25 C26 C27 2(2) . . . . ?
C24 C25 C26 Cl2 177.0(9) . . . . ?
C25 C26 C27 C28 0(3) . . . . ?
Cl2 C26 C27 C28 -175.1(14) . . . . ?
C26 C27 C28 C29 -1(3) . . . . ?
C25 C24 C29 C28 0.8(19) . . . . ?
C23 C24 C29 C28 178.0(12) . . . . ?
C27 C28 C29 C24 1(3) . . . . ?
O3 C30 C31 C36 176.7(6) . . . . ?
O4 C30 C31 C36 -2.1(9) . . . . ?
O3 C30 C31 C32 -2.4(9) . . . . ?
O4 C30 C31 C32 178.9(6) . . . . ?
C36 C31 C32 C33 -1.2(10) . . . . ?
C30 C31 C32 C33 177.8(6) . . . . ?
C31 C32 C33 C34 0.0(11) . . . . ?
C31 C32 C33 Cl1 -178.4(5) . . . . ?
C32 C33 C34 C35 0.5(14) . . . . ?
Cl1 C33 C34 C35 178.9(7) . . . . ?
C33 C34 C35 C36 0.2(15) . . . . ?
C34 C35 C36 C31 -1.5(14) . . . . ?
C32 C31 C36 C35 2.0(11) . . . . ?
C30 C31 C36 C35 -177.1(7) . . . . ?
C22 C21 N1 C20 -2.2(11) . . . . ?
C22 C21 N1 Cd1 175.2(7) . . . . ?
C19 C20 N1 C21 3.3(10) . . . . ?
C19 C20 N1 Cd1 -174.1(5) . . . . ?
C2 C1 N2 C5 -2.9(10) . . . . ?
C2 C1 N2 Cd1 170.6(5) . . . 5_657 ?
C4 C5 N2 C1 3.5(10) . . . . ?
C4 C5 N2 Cd1 -170.0(5) . . . 5_657 ?
O2 C23 O1 Cd1 2.4(7) . . . . ?
C24 C23 O1 Cd1 -174.6(6) . . . . ?
O1 C23 O2 Cd1 -2.3(7) . . . . ?
C24 C23 O2 Cd1 174.7(6) . . . . ?
O3 C30 O4 Cd1 -3.0(8) . . . 5_657 ?
C31 C30 O4 Cd1 175.7(4) . . . 5_657 ?

_refine_diff_density_max         1.074
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.082

