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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1977018'
loop_
_audit_author_name
_audit_author_address
tssysheng
;North China University of Science and Technology
China
;
_audit_update_record             
;
2020-01-12 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Cd Cl2 N4 O4'
_chemical_formula_sum            'C26 H20 Cd Cl2 N4 O4'
_chemical_formula_weight         635.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3043(2)
_cell_length_b                   15.9441(3)
_cell_length_c                   17.4454(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.552(2)
_cell_angle_gamma                90
_cell_volume                     2579.84(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6126
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.32
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38137
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.526
_diffrn_reflns_theta_min         2.342
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5961
_reflns_number_total             7603
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+1.1285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C18(H18a,H18b), C17(H17a,H17b), C19(H19a,H19b)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C11(H11), C4(H4), C25(H25), C8(H8), C22(H22), C12(H12),
 C23(H23), C13(H13), C24(H24), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.13220(2) 0.26673(2) 0.46132(2) 0.02509(5) Uani 1 1 d . . . . .
Cl1 Cl 0.53202(7) 0.36395(4) 0.26062(4) 0.04206(14) Uani 1 1 d . . . . .
Cl2 Cl 0.15142(10) 0.68265(5) 0.28119(6) 0.0777(3) Uani 1 1 d . . . . .
O1 O 0.16475(16) 0.38736(10) 0.40389(10) 0.0385(4) Uani 1 1 d . . . . .
O4 O 0.3298(2) 0.64547(11) 0.09714(9) 0.0466(4) Uani 1 1 d . . . . .
O2 O 0.38194(18) 0.33465(12) 0.40243(11) 0.0497(5) Uani 1 1 d . . . . .
N1 N 0.26179(19) 0.23189(11) 0.57011(10) 0.0271(3) Uani 1 1 d . . . . .
N4 N 0.10096(19) 0.71838(11) 0.51576(11) 0.0314(4) Uani 1 1 d . . . . .
N2 N 0.4133(2) 0.24198(12) 0.67430(12) 0.0376(4) Uani 1 1 d . . . . .
H2 H 0.470265 0.264071 0.709949 0.045 Uiso 1 1 calc R . . . .
N3 N 0.3308(2) 0.70018(13) 0.55590(13) 0.0409(5) Uani 1 1 d . . . . .
H3 H 0.407085 0.677196 0.577629 0.049 Uiso 1 1 calc R . . . .
O3 O 0.4426(3) 0.72219(13) 0.18623(11) 0.0652(7) Uani 1 1 d . . . . .
C2 C 0.3210(2) 0.45544(13) 0.32494(12) 0.0274(4) Uani 1 1 d . . . . .
C26 C 0.1812(2) 0.78730(14) 0.49231(13) 0.0303(4) Uani 1 1 d . . . . .
C10 C 0.2810(2) 0.15190(13) 0.60269(11) 0.0274(4) Uani 1 1 d . . . . .
C3 C 0.4241(2) 0.45105(13) 0.27101(12) 0.0282(4) Uani 1 1 d . . . . .
C21 C 0.3251(2) 0.77634(14) 0.51859(14) 0.0324(5) Uani 1 1 d . . . . .
C5 C 0.3578(2) 0.58869(13) 0.22196(12) 0.0312(4) Uani 1 1 d . . . . .
C11 C 0.2312(2) 0.07377(14) 0.57791(13) 0.0331(5) Uani 1 1 d . . . . .
H11 H 0.169047 0.068000 0.533787 0.040 Uiso 1 1 calc R . . . .
C1 C 0.2900(2) 0.38703(13) 0.38067(12) 0.0286(4) Uani 1 1 d . . . . .
C4 C 0.4416(2) 0.51659(14) 0.22018(12) 0.0315(4) Uani 1 1 d . . . . .
H4 H 0.510214 0.512201 0.184437 0.038 Uiso 1 1 calc R . . . .
C9 C 0.3445(2) 0.28309(14) 0.61438(12) 0.0320(5) Uani 1 1 d . . . . .
C16 C 0.3708(3) 0.37300(14) 0.59800(15) 0.0381(5) Uani 1 1 d . . . . .
H16A H 0.401421 0.377269 0.546271 0.046 Uiso 1 1 calc R . . . .
H16B H 0.450253 0.392162 0.632986 0.046 Uiso 1 1 calc R . . . .
C25 C 0.1399(3) 0.85741(16) 0.44878(14) 0.0403(5) Uani 1 1 d . . . . .
H25 H 0.044533 0.865551 0.430060 0.048 Uiso 1 1 calc R . . . .
C7 C 0.2576(3) 0.59404(14) 0.27649(14) 0.0381(5) Uani 1 1 d . . . . .
C18 C 0.2770(2) 0.51831(14) 0.57240(14) 0.0363(5) Uani 1 1 d . . . . .
H18A H 0.369706 0.536994 0.595583 0.044 Uiso 1 1 calc R . . . .
H18B H 0.285043 0.513073 0.517507 0.044 Uiso 1 1 calc R . . . .
C20 C 0.1968(2) 0.66771(14) 0.55268(14) 0.0356(5) Uani 1 1 d . . . . .
C15 C 0.3762(2) 0.15852(14) 0.66828(12) 0.0332(5) Uani 1 1 d . . . . .
C8 C 0.2384(2) 0.52827(14) 0.32595(13) 0.0359(5) Uani 1 1 d . . . . .
H8 H 0.168430 0.532634 0.360955 0.043 Uiso 1 1 calc R . . . .
C22 C 0.4320(2) 0.83434(16) 0.50524(14) 0.0396(5) Uani 1 1 d . . . . .
H22 H 0.527242 0.826938 0.524476 0.047 Uiso 1 1 calc R . . . .
C12 C 0.2772(3) 0.00471(15) 0.62110(14) 0.0400(5) Uani 1 1 d . . . . .
H12 H 0.244042 -0.048257 0.606013 0.048 Uiso 1 1 calc R . . . .
C6 C 0.3790(3) 0.65771(14) 0.16464(13) 0.0345(5) Uani 1 1 d . . . . .
C23 C 0.3888(3) 0.90308(16) 0.46208(14) 0.0404(5) Uani 1 1 d . . . . .
H23 H 0.456851 0.943110 0.451024 0.049 Uiso 1 1 calc R . . . .
C17 C 0.2444(3) 0.43250(14) 0.60451(15) 0.0408(5) Uani 1 1 d . . . . .
H17A H 0.159097 0.409562 0.576491 0.049 Uiso 1 1 calc R . . . .
H17B H 0.224743 0.437941 0.658066 0.049 Uiso 1 1 calc R . . . .
C13 C 0.3720(3) 0.01246(17) 0.68659(15) 0.0457(6) Uani 1 1 d . . . . .
H13 H 0.400344 -0.035372 0.714323 0.055 Uiso 1 1 calc R . . . .
C24 C 0.2456(3) 0.91439(16) 0.43442(15) 0.0443(6) Uani 1 1 d . . . . .
H24 H 0.220577 0.961857 0.405372 0.053 Uiso 1 1 calc R . . . .
C14 C 0.4244(3) 0.08908(17) 0.71111(14) 0.0432(6) Uani 1 1 d . . . . .
H14 H 0.489163 0.094329 0.754281 0.052 Uiso 1 1 calc R . . . .
C19 C 0.1655(3) 0.58446(16) 0.58576(18) 0.0502(7) Uani 1 1 d . . . . .
H19A H 0.072371 0.565353 0.563507 0.060 Uiso 1 1 calc R . . . .
H19B H 0.158956 0.590693 0.640678 0.060 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2008(15) . ?
Cd1 O4 2.2272(16) 2_545 ?
Cd1 N1 2.2364(17) . ?
Cd1 N4 2.2494(18) 3_566 ?
Cl1 C3 1.732(2) . ?
Cl2 C7 1.729(2) . ?
O1 C1 1.263(2) . ?
O4 C6 1.245(3) . ?
O2 C1 1.234(3) . ?
N1 C10 1.402(3) . ?
N1 C9 1.327(3) . ?
N4 C26 1.407(3) . ?
N4 C20 1.331(3) . ?
N2 C9 1.351(3) . ?
N2 C15 1.377(3) . ?
N3 C21 1.377(3) . ?
N3 C20 1.347(3) . ?
O3 C6 1.231(3) . ?
C2 C3 1.398(3) . ?
C2 C1 1.504(3) . ?
C2 C8 1.393(3) . ?
C26 C21 1.391(3) . ?
C26 C25 1.388(3) . ?
C10 C11 1.386(3) . ?
C10 C15 1.394(3) . ?
C3 C4 1.388(3) . ?
C21 C22 1.391(3) . ?
C5 C4 1.390(3) . ?
C5 C7 1.387(3) . ?
C5 C6 1.510(3) . ?
C11 C12 1.383(3) . ?
C9 C16 1.486(3) . ?
C16 C17 1.522(3) . ?
C25 C24 1.376(3) . ?
C7 C8 1.378(3) . ?
C18 C17 1.518(3) . ?
C18 C19 1.510(3) . ?
C20 C19 1.486(3) . ?
C15 C14 1.390(3) . ?
C22 C23 1.372(3) . ?
C12 C13 1.392(4) . ?
C23 C24 1.393(3) . ?
C13 C14 1.371(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 Cd1 O4 121.17(7) . 2_545 ?
O1 Cd1 N1 121.27(6) . . ?
O1 Cd1 N4 99.10(6) . 3_566 ?
O4 Cd1 N1 94.50(6) 2_545 . ?
O4 Cd1 N4 111.32(7) 2_545 3_566 ?
N1 Cd1 N4 109.76(7) . 3_566 ?
C1 O1 Cd1 107.82(13) . . ?
C6 O4 Cd1 103.72(14) . 2 ?
C10 N1 Cd1 127.80(13) . . ?
C9 N1 Cd1 126.15(14) . . ?
C9 N1 C10 105.91(17) . . ?
C26 N4 Cd1 120.71(13) . 3_566 ?
C20 N4 Cd1 126.64(15) . 3_566 ?
C20 N4 C26 105.30(18) . . ?
C9 N2 C15 108.02(19) . . ?
C20 N3 C21 108.59(18) . . ?
C3 C2 C1 125.17(19) . . ?
C8 C2 C3 117.32(19) . . ?
C8 C2 C1 117.50(18) . . ?
C21 C26 N4 108.97(18) . . ?
C25 C26 N4 131.1(2) . . ?
C25 C26 C21 119.9(2) . . ?
C11 C10 N1 131.48(19) . . ?
C11 C10 C15 119.92(19) . . ?
C15 C10 N1 108.43(18) . . ?
C2 C3 Cl1 123.05(16) . . ?
C4 C3 Cl1 116.01(16) . . ?
C4 C3 C2 120.9(2) . . ?
N3 C21 C26 105.45(19) . . ?
N3 C21 C22 131.6(2) . . ?
C22 C21 C26 122.9(2) . . ?
C4 C5 C6 119.0(2) . . ?
C7 C5 C4 118.34(19) . . ?
C7 C5 C6 122.7(2) . . ?
C12 C11 C10 117.7(2) . . ?
O1 C1 C2 115.69(18) . . ?
O2 C1 O1 122.6(2) . . ?
O2 C1 C2 121.70(19) . . ?
C3 C4 C5 120.9(2) . . ?
N1 C9 N2 111.66(19) . . ?
N1 C9 C16 125.33(19) . . ?
N2 C9 C16 122.8(2) . . ?
C9 C16 C17 116.6(2) . . ?
C24 C25 C26 117.4(2) . . ?
C5 C7 Cl2 120.03(17) . . ?
C8 C7 Cl2 119.29(18) . . ?
C8 C7 C5 120.7(2) . . ?
C19 C18 C17 114.4(2) . . ?
N4 C20 N3 111.7(2) . . ?
N4 C20 C19 125.8(2) . . ?
N3 C20 C19 122.5(2) . . ?
N2 C15 C10 105.96(18) . . ?
N2 C15 C14 131.3(2) . . ?
C14 C15 C10 122.5(2) . . ?
C7 C8 C2 121.8(2) . . ?
C23 C22 C21 116.2(2) . . ?
C11 C12 C13 121.7(2) . . ?
O4 C6 C5 117.0(2) . . ?
O3 C6 O4 123.5(2) . . ?
O3 C6 C5 119.4(2) . . ?
C22 C23 C24 121.6(2) . . ?
C18 C17 C16 110.8(2) . . ?
C14 C13 C12 121.4(2) . . ?
C25 C24 C23 122.0(2) . . ?
C13 C14 C15 116.7(2) . . ?
C20 C19 C18 113.9(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1977022'
loop_
_audit_author_name
_audit_author_address
tssysheng
;North China University of Science and Technology
China
;
_audit_update_record             
;
2020-01-12 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 Cd0.5 Cl N3 O2'
_chemical_formula_sum            'C20 H17 Cd0.50 Cl N3 O2'
_chemical_formula_weight         423.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   13.1061(5)
_cell_length_b                   16.0142(5)
_cell_length_c                   17.5495(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.736(4)
_cell_angle_gamma                90
_cell_volume                     3649.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26620
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.581
_diffrn_reflns_theta_min         2.226
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4530
_reflns_number_total             5301
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5301
_refine_ls_number_restraints     639
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0822P)²+5.0051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1374
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O1, C4, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C14(H14b,H14a), C12(H12a,H12b), C15(H15a,H15b)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C10(H10), C8(H8), C9(H9), C19(H19), C17(H17), C18(H18),
 C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.21729(2) 0.750000 0.03360(10) Uani 1 2 d S TU P . .
Cl1 Cl 0.50750(11) 0.07302(7) 0.33802(7) 0.0799(3) Uani 1 1 d . U . . .
N2 N 0.69848(19) 0.43811(15) 0.73794(16) 0.0412(5) Uani 1 1 d . U . . .
N1 N 0.62419(19) 0.31817(14) 0.76198(14) 0.0378(5) Uani 1 1 d . U . . .
C6 C 0.7015(2) 0.43468(17) 0.81675(18) 0.0396(5) Uani 1 1 d . U . . .
C11 C 0.6554(2) 0.35875(17) 0.83149(16) 0.0368(5) Uani 1 1 d . U . . .
C13 C 0.7272(3) 0.2965(2) 0.5996(2) 0.0491(7) Uani 1 1 d . U . . .
H13A H 0.732978 0.243890 0.627288 0.059 Uiso 1 1 calc R . . . .
H13B H 0.791063 0.326918 0.612849 0.059 Uiso 1 1 calc R . . . .
C5 C 0.6516(2) 0.36741(16) 0.70804(17) 0.0372(5) Uani 1 1 d . U . . .
C14 C 0.7105(3) 0.2793(2) 0.5131(2) 0.0519(8) Uani 1 1 d . U . . .
H14B H 0.642485 0.255355 0.499267 0.062 Uiso 1 1 calc R . . . .
H14A H 0.712440 0.331828 0.485848 0.062 Uiso 1 1 calc R . . . .
C3 C 0.5005(2) 0.05428(19) 0.5625(2) 0.0481(7) Uani 1 1 d . U . . .
C12 C 0.6382(3) 0.3472(2) 0.62406(18) 0.0478(6) Uani 1 1 d . U . . .
H12A H 0.631579 0.398907 0.595022 0.057 Uiso 1 1 calc R . . . .
H12B H 0.574742 0.316026 0.611219 0.057 Uiso 1 1 calc R . . . .
C2 C 0.5035(3) 0.0854(2) 0.4899(2) 0.0538(8) Uani 1 1 d . U . . .
H2 H 0.505482 0.142822 0.482163 0.065 Uiso 1 1 calc R . . . .
C16 C 0.6556(3) 0.5776(2) 0.6806(2) 0.0534(7) Uani 1 1 d . U . . .
C1 C 0.5034(3) 0.0314(2) 0.4280(2) 0.0498(7) Uani 1 1 d . U . . .
C7 C 0.7409(3) 0.4891(2) 0.8752(2) 0.0521(7) Uani 1 1 d . U . . .
H7 H 0.770724 0.539833 0.864706 0.063 Uiso 1 1 calc R . . . .
O1 O 0.5846(2) 0.1365(2) 0.6633(2) 0.0880(9) Uani 1 1 d . U . . .
C4 C 0.5020(3) 0.11394(19) 0.6289(2) 0.0512(7) Uani 1 1 d . U . . .
C10 C 0.6502(3) 0.3348(2) 0.90767(19) 0.0515(7) Uani 1 1 d . U . . .
H10 H 0.620678 0.284306 0.919167 0.062 Uiso 1 1 calc R . . . .
O2 O 0.4212(2) 0.1401(2) 0.6460(2) 0.0925(10) Uani 1 1 d . U . . .
C15 C 0.7348(3) 0.5098(2) 0.6969(2) 0.0543(7) Uani 1 1 d . U . . .
H15A H 0.754638 0.490538 0.648557 0.065 Uiso 1 1 calc R . . . .
H15B H 0.795518 0.532842 0.727264 0.065 Uiso 1 1 calc R . . . .
C8 C 0.7337(3) 0.4642(3) 0.9493(2) 0.0634(9) Uani 1 1 d . U . . .
H8 H 0.758655 0.499133 0.989944 0.076 Uiso 1 1 calc R . . . .
C9 C 0.6904(3) 0.3889(3) 0.9647(2) 0.0637(9) Uani 1 1 d . U . . .
H9 H 0.688159 0.374057 1.015676 0.076 Uiso 1 1 calc R . . . .
C19 C 0.6855(3) 0.6599(2) 0.6843(3) 0.0723(10) Uani 1 1 d . U . . .
H19 H 0.753668 0.673693 0.701271 0.087 Uiso 1 1 calc R . . . .
C17 C 0.5535(3) 0.5624(3) 0.6584(3) 0.0716(10) Uani 1 1 d . U . . .
H17 H 0.528796 0.507898 0.656302 0.086 Uiso 1 1 calc R . . . .
N3 N 0.5162(4) 0.7075(3) 0.6387(4) 0.1036(14) Uani 1 1 d . U . . .
C18 C 0.4880(4) 0.6273(3) 0.6391(4) 0.0941(13) Uani 1 1 d . U . . .
H18 H 0.418684 0.614984 0.625263 0.113 Uiso 1 1 calc R . . . .
C20 C 0.6152(4) 0.7214(3) 0.6630(4) 0.0903(13) Uani 1 1 d . U . . .
H20 H 0.637995 0.776480 0.665773 0.108 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.283(2) 2_656 ?
Cd1 N1 2.283(2) . ?
Cd1 O1 2.382(3) . ?
Cd1 O1 2.382(3) 2_656 ?
Cd1 C4 2.696(3) . ?
Cd1 C4 2.696(3) 2_656 ?
Cd1 O2 2.328(3) . ?
Cd1 O2 2.328(3) 2_656 ?
Cl1 C1 1.721(4) . ?
N2 C6 1.379(4) . ?
N2 C5 1.360(4) . ?
N2 C15 1.468(4) . ?
N1 C11 1.394(4) . ?
N1 C5 1.318(4) . ?
C6 C11 1.397(4) . ?
C6 C7 1.392(4) . ?
C11 C10 1.402(4) . ?
C13 C14 1.530(5) . ?
C13 C12 1.529(4) . ?
C5 C12 1.496(4) . ?
C14 C14 1.514(7) 7_656 ?
C3 C2 1.374(5) . ?
C3 C1 1.385(4) 5_656 ?
C3 C4 1.506(4) . ?
C2 C1 1.388(4) . ?
C16 C15 1.503(5) . ?
C16 C19 1.373(5) . ?
C16 C17 1.364(5) . ?
C7 C8 1.376(6) . ?
O1 C4 1.220(4) . ?
C4 O2 1.213(4) . ?
C10 C9 1.374(5) . ?
C8 C9 1.375(6) . ?
C19 C20 1.367(6) . ?
C17 C18 1.362(6) . ?
N3 C18 1.335(6) . ?
N3 C20 1.329(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N1 89.91(13) 2_656 . ?
N1 Cd1 O1 135.46(12) . 2_656 ?
N1 Cd1 O1 135.46(12) 2_656 . ?
N1 Cd1 O1 93.20(10) 2_656 2_656 ?
N1 Cd1 O1 93.20(10) . . ?
N1 Cd1 C4 115.12(10) 2_656 2_656 ?
N1 Cd1 C4 115.12(10) . . ?
N1 Cd1 C4 116.38(10) 2_656 . ?
N1 Cd1 C4 116.38(10) . 2_656 ?
N1 Cd1 O2 133.14(12) . . ?
N1 Cd1 O2 93.91(10) 2_656 . ?
N1 Cd1 O2 133.14(12) 2_656 2_656 ?
N1 Cd1 O2 93.91(10) . 2_656 ?
O1 Cd1 O1 114.2(2) 2_656 . ?
O1 Cd1 C4 103.01(13) . 2_656 ?
O1 Cd1 C4 26.91(10) 2_656 2_656 ?
O1 Cd1 C4 103.01(13) 2_656 . ?
O1 Cd1 C4 26.91(10) . . ?
C4 Cd1 C4 104.26(16) . 2_656 ?
O2 Cd1 O1 53.56(11) 2_656 2_656 ?
O2 Cd1 O1 53.56(10) . . ?
O2 Cd1 O1 90.98(15) . 2_656 ?
O2 Cd1 O1 90.98(15) 2_656 . ?
O2 Cd1 C4 103.97(14) 2_656 . ?
O2 Cd1 C4 26.68(10) 2_656 2_656 ?
O2 Cd1 C4 103.97(14) . 2_656 ?
O2 Cd1 C4 26.68(10) . . ?
O2 Cd1 O2 115.8(2) . 2_656 ?
C6 N2 C15 123.8(3) . . ?
C5 N2 C6 107.7(2) . . ?
C5 N2 C15 128.4(3) . . ?
C11 N1 Cd1 122.17(18) . . ?
C5 N1 Cd1 128.1(2) . . ?
C5 N1 C11 105.9(2) . . ?
N2 C6 C11 105.4(2) . . ?
N2 C6 C7 132.2(3) . . ?
C7 C6 C11 122.4(3) . . ?
N1 C11 C6 109.1(2) . . ?
N1 C11 C10 131.3(3) . . ?
C6 C11 C10 119.5(3) . . ?
C12 C13 C14 111.2(3) . . ?
N2 C5 C12 123.2(3) . . ?
N1 C5 N2 111.9(3) . . ?
N1 C5 C12 124.8(3) . . ?
C14 C14 C13 113.6(4) 7_656 . ?
C2 C3 C1 118.6(3) . 5_656 ?
C2 C3 C4 119.3(3) . . ?
C1 C3 C4 122.1(3) 5_656 . ?
C5 C12 C13 113.5(3) . . ?
C3 C2 C1 120.2(3) . . ?
C19 C16 C15 119.9(3) . . ?
C17 C16 C15 123.4(3) . . ?
C17 C16 C19 116.6(3) . . ?
C3 C1 Cl1 120.1(3) 5_656 . ?
C3 C1 C2 121.2(3) 5_656 . ?
C2 C1 Cl1 118.7(3) . . ?
C8 C7 C6 116.7(3) . . ?
C4 O1 Cd1 91.1(2) . . ?
C3 C4 Cd1 178.0(3) . . ?
O1 C4 Cd1 62.04(19) . . ?
O1 C4 C3 119.3(3) . . ?
O2 C4 Cd1 59.46(19) . . ?
O2 C4 C3 119.3(3) . . ?
O2 C4 O1 121.4(3) . . ?
C9 C10 C11 117.3(3) . . ?
C4 O2 Cd1 93.9(2) . . ?
N2 C15 C16 113.4(3) . . ?
C9 C8 C7 121.5(3) . . ?
C10 C9 C8 122.6(4) . . ?
C20 C19 C16 120.1(4) . . ?
C18 C17 C16 119.7(4) . . ?
C20 N3 C18 114.7(4) . . ?
N3 C18 C17 124.7(4) . . ?
N3 C20 C19 124.0(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1977019'
loop_
_audit_author_name
_audit_author_address
tssysheng
;North China University of Science and Technology
China
;
_audit_update_record             
;
2020-01-12 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H44 Cd2 Cl4 N8 O8'
_chemical_formula_sum            'C54 H44 Cd2 Cl4 N8 O8'
_chemical_formula_weight         1299.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   14.9929(3)
_cell_length_b                   21.3309(4)
_cell_length_c                   16.5227(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.640(2)
_cell_angle_gamma                90
_cell_volume                     5224.19(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.35
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            77199
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.556
_diffrn_reflns_theta_min         2.206
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10601
_reflns_number_total             15324
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.113
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         15324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C46(H46a,H46b), C44(H44a,H44b), C45(H45a,H45b), C43(H43a,H43b), C16(H16a,
 H16b), C47(H47a,H47b), C17(H17a,H17b), C19(H19a,H19b), C18(H18a,H18b),
 C20(H20a,H20b)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N7(H7), N6(H6), N4(H4), C31(H31), C34(H34), C7(H7a), C3(H3), C50(H50),
  C11(H11), C23(H23), C24(H24), C14(H14), C51(H51), C13(H13), C12(H12),
 C52(H52), C41(H41), C39(H39), C53(H53), C40(H40), C25(H25), C38(H38), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd4 Cd 0.750000 0.27516(2) 1.250000 0.02552(8) Uani 1 2 d S T P . .
Cd1 Cd 0.250000 0.08375(2) 0.250000 0.02475(8) Uani 1 2 d S T P . .
Cd3 Cd 0.250000 0.53385(2) 1.250000 0.02546(8) Uani 1 2 d S T P . .
Cd2 Cd 0.250000 0.17508(2) 0.750000 0.03215(9) Uani 1 2 d S T P . .
Cl4 Cl 0.06637(6) 0.43754(4) 0.93170(5) 0.04142(19) Uani 1 1 d . . . . .
Cl1 Cl 0.34277(7) -0.14992(4) 0.17994(5) 0.0517(2) Uani 1 1 d . . . . .
Cl3 Cl 0.45611(6) 0.32465(5) 0.99182(6) 0.0522(2) Uani 1 1 d . . . . .
Cl2 Cl 0.18862(9) -0.05141(5) -0.16835(5) 0.0624(3) Uani 1 1 d . . . . .
O7 O 0.25819(16) 0.46977(11) 1.14898(12) 0.0351(5) Uani 1 1 d . . . . .
O5 O 0.25926(17) 0.23552(10) 0.85687(14) 0.0398(6) Uani 1 1 d . . . . .
O1 O 0.21710(16) 0.03314(11) 0.12983(13) 0.0383(5) Uani 1 1 d . . . . .
O4 O 0.32937(16) -0.22577(11) -0.12924(13) 0.0400(6) Uani 1 1 d . . . . .
O3 O 0.19258(15) -0.19308(11) -0.17917(14) 0.0396(6) Uani 1 1 d . . . . .
O8 O 0.1789(2) 0.52839(11) 1.05218(14) 0.0516(7) Uani 1 1 d . . . . .
O2 O 0.34089(15) -0.00829(12) 0.19697(14) 0.0430(6) Uani 1 1 d . . . . .
N2 N -0.00935(17) 0.17820(12) 0.20135(15) 0.0324(6) Uani 1 1 d . . . . .
H2 H -0.066752 0.179091 0.201000 0.039 Uiso 1 1 calc R . . . .
N5 N 0.36923(17) 0.59557(12) 1.25596(16) 0.0309(6) Uani 1 1 d . . . . .
N8 N 0.83088(17) 0.34552(12) 1.19142(14) 0.0287(5) Uani 1 1 d . . . . .
N7 N 0.87441(18) 0.41140(12) 1.10165(15) 0.0338(6) Uani 1 1 d . . . . .
H7 H 0.871312 0.436459 1.060553 0.041 Uiso 1 1 calc R . . . .
N1 N 0.13425(17) 0.15296(12) 0.23826(14) 0.0281(5) Uani 1 1 d . . . . .
O6 O 0.35985(18) 0.29257(13) 0.80474(16) 0.0563(8) Uani 1 1 d . . . . .
N3 N 0.13465(19) 0.11413(13) 0.76591(15) 0.0345(6) Uani 1 1 d . . . . .
N6 N 0.48505(18) 0.64932(13) 1.22514(17) 0.0376(6) Uani 1 1 d . . . . .
H6 H 0.531471 0.658678 1.202680 0.045 Uiso 1 1 calc R . . . .
C32 C 0.2405(2) 0.43095(14) 1.01505(17) 0.0283(6) Uani 1 1 d . . . . .
N4 N 0.0110(2) 0.05667(13) 0.74605(18) 0.0426(7) Uani 1 1 d . . . . .
H4 H -0.032475 0.034398 0.721116 0.051 Uiso 1 1 calc R . . . .
C2 C 0.2743(2) -0.05693(14) 0.07225(17) 0.0304(7) Uani 1 1 d . . . . .
C15 C 0.0375(2) 0.20976(15) 0.14787(17) 0.0306(6) Uani 1 1 d . . . . .
C49 C 0.9243(2) 0.35227(14) 1.20901(17) 0.0276(6) Uani 1 1 d . . . . .
C9 C 0.0509(2) 0.14578(15) 0.25411(16) 0.0283(6) Uani 1 1 d . . . . .
C10 C 0.1277(2) 0.19452(14) 0.17171(17) 0.0280(6) Uani 1 1 d . . . . .
C31 C 0.3252(2) 0.40347(15) 1.02631(18) 0.0329(7) Uani 1 1 d . . . . .
H31 H 0.367542 0.415782 1.070453 0.040 Uiso 1 1 calc R . . . .
C29 C 0.2849(2) 0.33678(14) 0.90860(17) 0.0302(6) Uani 1 1 d . . . . .
C28 C 0.3043(2) 0.28443(16) 0.85196(18) 0.0334(7) Uani 1 1 d . . . . .
C34 C 0.1992(2) 0.36293(15) 0.89789(18) 0.0329(7) Uani 1 1 d . . . . .
H34 H 0.155842 0.348664 0.855713 0.040 Uiso 1 1 calc R . . . .
C33 C 0.1774(2) 0.41015(15) 0.94936(17) 0.0297(6) Uani 1 1 d . . . . .
C30 C 0.3481(2) 0.35805(15) 0.97312(18) 0.0324(7) Uani 1 1 d . . . . .
C35 C 0.2223(2) 0.48155(15) 1.07534(17) 0.0297(6) Uani 1 1 d . . . . .
C48 C 0.9522(2) 0.39457(15) 1.15274(18) 0.0308(6) Uani 1 1 d . . . . .
C013 C 0.8041(2) 0.38189(14) 1.12711(18) 0.0288(6) Uani 1 1 d . . . . .
C5 C 0.2685(2) -0.14048(15) -0.06163(18) 0.0300(6) Uani 1 1 d . . . . .
C1 C 0.2783(2) -0.00813(15) 0.13822(18) 0.0310(7) Uani 1 1 d . . . . .
C46 C 0.7084(2) 0.39684(15) 1.09369(19) 0.0337(7) Uani 1 1 d . . . . .
H46A H 0.670273 0.361073 1.100423 0.040 Uiso 1 1 calc R . . . .
H46B H 0.703188 0.406234 1.035724 0.040 Uiso 1 1 calc R . . . .
C22 C 0.1021(2) 0.10796(14) 0.84093(17) 0.0273(6) Uani 1 1 d . . . . .
C42 C 0.3750(2) 0.65195(15) 1.30014(19) 0.0324(7) Uani 1 1 d . . . . .
C36 C 0.4364(2) 0.59656(15) 1.21222(19) 0.0316(6) Uani 1 1 d . . . . .
C7 C 0.3049(2) -0.15871(15) 0.01763(19) 0.0339(7) Uani 1 1 d . . . . .
H7A H 0.328914 -0.198753 0.026424 0.041 Uiso 1 1 calc R . . . .
C8 C 0.3058(2) -0.11805(15) 0.08393(18) 0.0325(7) Uani 1 1 d . . . . .
C3 C 0.2384(2) -0.03891(15) -0.00691(18) 0.0344(7) Uani 1 1 d . . . . .
H3 H 0.216753 0.001707 -0.016206 0.041 Uiso 1 1 calc R . . . .
C4 C 0.2342(2) -0.08008(15) -0.07213(18) 0.0354(7) Uani 1 1 d . . . . .
C6 C 0.2642(2) -0.18965(14) -0.12753(18) 0.0303(7) Uani 1 1 d . . . . .
C37 C 0.4481(2) 0.68631(15) 1.2807(2) 0.0357(7) Uani 1 1 d . . . . .
C50 C 0.9851(2) 0.32501(15) 1.27020(19) 0.0346(7) Uani 1 1 d . . . . .
H50 H 0.966220 0.297589 1.307994 0.042 Uiso 1 1 calc R . . . .
C11 C 0.1942(2) 0.22063(16) 0.1319(2) 0.0383(8) Uani 1 1 d . . . . .
H11 H 0.254994 0.211969 0.148377 0.046 Uiso 1 1 calc R . . . .
C44 C 0.5803(2) 0.47315(16) 1.1169(2) 0.0345(7) Uani 1 1 d . . . . .
H44A H 0.541489 0.437323 1.121373 0.041 Uiso 1 1 calc R . . . .
H44B H 0.569991 0.487530 1.060574 0.041 Uiso 1 1 calc R . . . .
C45 C 0.6780(2) 0.45389(15) 1.1400(2) 0.0360(7) Uani 1 1 d . . . . .
H45A H 0.688729 0.444703 1.198102 0.043 Uiso 1 1 calc R . . . .
H45B H 0.715743 0.489333 1.130733 0.043 Uiso 1 1 calc R . . . .
C43 C 0.5571(2) 0.52553(16) 1.1733(2) 0.0368(7) Uani 1 1 d . . . . .
H43A H 0.570954 0.511472 1.229591 0.044 Uiso 1 1 calc R . . . .
H43B H 0.594915 0.561555 1.166930 0.044 Uiso 1 1 calc R . . . .
C27 C 0.0236(2) 0.07194(15) 0.8283(2) 0.0345(7) Uani 1 1 d . . . . .
C23 C 0.1363(2) 0.12858(15) 0.91857(18) 0.0351(7) Uani 1 1 d . . . . .
H23 H 0.188769 0.152392 0.928477 0.042 Uiso 1 1 calc R . . . .
C24 C 0.0888(3) 0.11213(17) 0.9810(2) 0.0467(9) Uani 1 1 d . . . . .
H24 H 0.110302 0.124984 1.034111 0.056 Uiso 1 1 calc R . . . .
C14 C 0.0094(2) 0.24899(16) 0.08159(19) 0.0414(8) Uani 1 1 d . . . . .
H14 H -0.051351 0.257803 0.064927 0.050 Uiso 1 1 calc R . . . .
C16 C 0.0248(2) 0.10930(16) 0.32380(18) 0.0356(7) Uani 1 1 d . . . . .
H16A H 0.053451 0.068455 0.325298 0.043 Uiso 1 1 calc R . . . .
H16B H -0.039954 0.102757 0.314259 0.043 Uiso 1 1 calc R . . . .
C51 C 1.0750(2) 0.34028(17) 1.2727(2) 0.0432(8) Uani 1 1 d . . . . .
H51 H 1.117875 0.321986 1.312211 0.052 Uiso 1 1 calc R . . . .
C13 C 0.0749(3) 0.27400(17) 0.0421(2) 0.0471(9) Uani 1 1 d . . . . .
H13 H 0.058527 0.300849 -0.002016 0.057 Uiso 1 1 calc R . . . .
C47 C 0.4584(2) 0.54577(17) 1.1566(2) 0.0405(8) Uani 1 1 d . . . . .
H47A H 0.444551 0.560167 1.100396 0.049 Uiso 1 1 calc R . . . .
H47B H 0.420462 0.509740 1.162612 0.049 Uiso 1 1 calc R . . . .
C12 C 0.1659(3) 0.26002(17) 0.0666(2) 0.0457(9) Uani 1 1 d . . . . .
H12 H 0.208752 0.277716 0.038235 0.055 Uiso 1 1 calc R . . . .
C52 C 1.1028(2) 0.38267(18) 1.2171(2) 0.0456(9) Uani 1 1 d . . . . .
H52 H 1.163720 0.392504 1.221025 0.055 Uiso 1 1 calc R . . . .
C41 C 0.3234(3) 0.67552(18) 1.3559(2) 0.0453(9) Uani 1 1 d . . . . .
H41 H 0.275136 0.652984 1.370540 0.054 Uiso 1 1 calc R . . . .
C39 C 0.4197(3) 0.76730(18) 1.3687(2) 0.0533(10) Uani 1 1 d . . . . .
H39 H 0.433177 0.806304 1.392585 0.064 Uiso 1 1 calc R . . . .
C53 C 1.0420(2) 0.41038(17) 1.1564(2) 0.0428(8) Uani 1 1 d . . . . .
H53 H 1.060919 0.438557 1.119535 0.051 Uiso 1 1 calc R . . . .
C40 C 0.3462(3) 0.73358(19) 1.3889(2) 0.0551(11) Uani 1 1 d . . . . .
H40 H 0.311829 0.750873 1.425604 0.066 Uiso 1 1 calc R . . . .
C17 C 0.0508(3) 0.14108(19) 0.4074(2) 0.0485(9) Uani 1 1 d . . . . .
H17A H 0.110705 0.158946 0.410609 0.058 Uiso 1 1 calc R . . . .
H17B H 0.008928 0.174974 0.412714 0.058 Uiso 1 1 calc R . . . .
C25 C 0.0100(3) 0.07704(17) 0.9668(2) 0.0519(10) Uani 1 1 d . . . . .
H25 H -0.020046 0.067486 1.010572 0.062 Uiso 1 1 calc R . . . .
C21 C 0.0773(3) 0.08216(16) 0.71185(19) 0.0398(8) Uani 1 1 d . . . . .
C38 C 0.4724(3) 0.74421(17) 1.3144(2) 0.0472(9) Uani 1 1 d . . . . .
H38 H 0.521617 0.766317 1.301066 0.057 Uiso 1 1 calc R . . . .
C26 C -0.0245(3) 0.05628(16) 0.8908(2) 0.0459(9) Uani 1 1 d . . . . .
H26 H -0.077335 0.032870 0.881186 0.055 Uiso 1 1 calc R . . . .
C19 C 0.0677(3) 0.12148(19) 0.5641(2) 0.0493(9) Uani 1 1 d . . . . .
H19A H 0.118671 0.149932 0.568971 0.059 Uiso 1 1 calc R . . . .
H19B H 0.015475 0.144882 0.575417 0.059 Uiso 1 1 calc R . . . .
C18 C 0.0494(3) 0.09519(19) 0.4767(2) 0.0519(10) Uani 1 1 d . . . . .
H18A H 0.093852 0.062920 0.471879 0.062 Uiso 1 1 calc R . . . .
H18B H -0.009265 0.075024 0.469465 0.062 Uiso 1 1 calc R . . . .
C20 C 0.0872(4) 0.0699(2) 0.6244(2) 0.0666(14) Uani 1 1 d . . . . .
H20A H 0.148627 0.056200 0.623313 0.080 Uiso 1 1 calc R . . . .
H20B H 0.047977 0.035072 0.605481 0.080 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd4 O4 2.407(2) 4_657 ?
Cd4 O4 2.407(2) 3_656 ?
Cd4 O3 2.341(2) 3_656 ?
Cd4 O3 2.341(2) 4_657 ?
Cd4 N8 2.239(2) . ?
Cd4 N8 2.239(2) 2_657 ?
Cd4 C6 2.709(3) 4_657 ?
Cd4 C6 2.709(3) 3_656 ?
Cd1 O1 2.249(2) 2 ?
Cd1 O1 2.249(2) . ?
Cd1 O2 2.615(2) 2 ?
Cd1 O2 2.615(2) . ?
Cd1 N1 2.264(2) . ?
Cd1 N1 2.264(2) 2 ?
Cd3 O7 2.175(2) 2_557 ?
Cd3 O7 2.175(2) . ?
Cd3 N5 2.210(3) 2_557 ?
Cd3 N5 2.210(3) . ?
Cd2 O5 2.174(2) 2_556 ?
Cd2 O5 2.174(2) . ?
Cd2 N3 2.211(3) 2_556 ?
Cd2 N3 2.211(3) . ?
Cl4 C33 1.747(3) . ?
Cl1 C8 1.738(3) . ?
Cl3 C30 1.754(3) . ?
Cl2 C4 1.744(3) . ?
O7 C35 1.279(3) . ?
O5 C28 1.252(4) . ?
O1 C1 1.264(4) . ?
O4 C6 1.248(4) . ?
O3 C6 1.269(4) . ?
O8 C35 1.222(4) . ?
O2 C1 1.245(4) . ?
N2 C15 1.383(4) . ?
N2 C9 1.348(4) . ?
N5 C42 1.403(4) . ?
N5 C36 1.324(4) . ?
N8 C49 1.394(4) . ?
N8 C013 1.328(4) . ?
N7 C48 1.381(4) . ?
N7 C013 1.348(4) . ?
N1 C9 1.324(4) . ?
N1 C10 1.404(3) . ?
O6 C28 1.236(4) . ?
N3 C22 1.405(3) . ?
N3 C21 1.331(4) . ?
N6 C36 1.341(4) . ?
N6 C37 1.387(4) . ?
C32 C31 1.386(4) . ?
C32 C33 1.400(4) . ?
C32 C35 1.521(4) . ?
N4 C27 1.383(4) . ?
N4 C21 1.332(5) . ?
C2 C1 1.502(4) . ?
C2 C8 1.390(4) . ?
C2 C3 1.392(4) . ?
C15 C10 1.390(4) . ?
C15 C14 1.392(4) . ?
C49 C48 1.404(4) . ?
C49 C50 1.384(4) . ?
C9 C16 1.490(4) . ?
C10 C11 1.391(4) . ?
C31 C30 1.386(4) . ?
C29 C28 1.513(4) . ?
C29 C34 1.387(4) . ?
C29 C30 1.392(4) . ?
C34 C33 1.389(4) . ?
C48 C53 1.381(4) . ?
C013 C46 1.492(4) . ?
C5 C7 1.396(4) . ?
C5 C4 1.388(4) . ?
C5 C6 1.506(4) . ?
C46 C45 1.542(4) . ?
C22 C27 1.395(4) . ?
C22 C23 1.380(4) . ?
C42 C37 1.396(4) . ?
C42 C41 1.384(4) . ?
C36 C47 1.490(4) . ?
C7 C8 1.396(4) . ?
C3 C4 1.384(4) . ?
C37 C38 1.381(5) . ?
C50 C51 1.382(5) . ?
C11 C12 1.382(4) . ?
C44 C45 1.514(4) . ?
C44 C43 1.528(4) . ?
C43 C47 1.526(5) . ?
C27 C26 1.385(5) . ?
C23 C24 1.384(4) . ?
C24 C25 1.388(5) . ?
C14 C13 1.367(5) . ?
C16 C17 1.535(4) . ?
C51 C52 1.396(5) . ?
C13 C12 1.396(5) . ?
C52 C53 1.382(5) . ?
C41 C40 1.375(5) . ?
C39 C40 1.397(6) . ?
C39 C38 1.373(5) . ?
C17 C18 1.510(5) . ?
C25 C26 1.359(6) . ?
C21 C20 1.497(5) . ?
C19 C18 1.534(5) . ?
C19 C20 1.484(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
O4 Cd4 O4 128.09(11) 3_656 4_657 ?
O4 Cd4 C6 27.43(8) 4_657 4_657 ?
O4 Cd4 C6 107.35(9) 3_656 4_657 ?
O4 Cd4 C6 27.43(8) 3_656 3_656 ?
O4 Cd4 C6 107.35(9) 4_657 3_656 ?
O3 Cd4 O4 55.34(8) 4_657 4_657 ?
O3 Cd4 O4 55.34(8) 3_656 3_656 ?
O3 Cd4 O4 85.06(8) 4_657 3_656 ?
O3 Cd4 O4 85.06(8) 3_656 4_657 ?
O3 Cd4 O3 83.16(12) 3_656 4_657 ?
O3 Cd4 C6 82.89(9) 3_656 4_657 ?
O3 Cd4 C6 27.91(9) 3_656 3_656 ?
O3 Cd4 C6 82.89(9) 4_657 3_656 ?
O3 Cd4 C6 27.91(9) 4_657 4_657 ?
N8 Cd4 O4 114.79(8) 2_657 3_656 ?
N8 Cd4 O4 99.64(9) 2_657 4_657 ?
N8 Cd4 O4 99.64(9) . 3_656 ?
N8 Cd4 O4 114.79(8) . 4_657 ?
N8 Cd4 O3 168.92(9) . 4_657 ?
N8 Cd4 O3 91.23(9) 2_657 4_657 ?
N8 Cd4 O3 91.23(9) . 3_656 ?
N8 Cd4 O3 168.92(9) 2_657 3_656 ?
N8 Cd4 N8 95.81(13) 2_657 . ?
N8 Cd4 C6 96.62(9) 2_657 4_657 ?
N8 Cd4 C6 141.95(10) 2_657 3_656 ?
N8 Cd4 C6 141.95(10) . 4_657 ?
N8 Cd4 C6 96.62(9) . 3_656 ?
C6 Cd4 C6 95.35(13) 3_656 4_657 ?
O1 Cd1 O1 122.62(12) 2 . ?
O1 Cd1 O2 53.12(7) . . ?
O1 Cd1 O2 53.12(7) 2 2 ?
O1 Cd1 O2 83.06(8) 2 . ?
O1 Cd1 O2 83.06(8) . 2 ?
O1 Cd1 N1 116.89(8) 2 . ?
O1 Cd1 N1 100.00(8) 2 2 ?
O1 Cd1 N1 116.89(8) . 2 ?
O1 Cd1 N1 100.00(8) . . ?
O2 Cd1 O2 82.68(11) . 2 ?
N1 Cd1 O2 94.99(8) . 2 ?
N1 Cd1 O2 153.13(8) 2 2 ?
N1 Cd1 O2 94.98(8) 2 . ?
N1 Cd1 O2 153.13(8) . . ?
N1 Cd1 N1 98.63(13) . 2 ?
O7 Cd3 O7 102.13(12) 2_557 . ?
O7 Cd3 N5 118.60(9) . 2_557 ?
O7 Cd3 N5 105.67(9) 2_557 2_557 ?
O7 Cd3 N5 118.60(9) 2_557 . ?
O7 Cd3 N5 105.67(9) . . ?
N5 Cd3 N5 106.88(14) . 2_557 ?
O5 Cd2 O5 107.25(12) . 2_556 ?
O5 Cd2 N3 119.32(10) . 2_556 ?
O5 Cd2 N3 102.00(9) 2_556 2_556 ?
O5 Cd2 N3 101.99(9) . . ?
O5 Cd2 N3 119.32(10) 2_556 . ?
N3 Cd2 N3 107.95(15) 2_556 . ?
C35 O7 Cd3 122.8(2) . . ?
C28 O5 Cd2 114.26(19) . . ?
C1 O1 Cd1 100.27(18) . . ?
C6 O4 Cd4 89.87(18) . 3_656 ?
C6 O3 Cd4 92.39(18) . 3_656 ?
C1 O2 Cd1 83.64(19) . . ?
C9 N2 C15 107.9(3) . . ?
C42 N5 Cd3 121.4(2) . . ?
C36 N5 Cd3 131.4(2) . . ?
C36 N5 C42 106.1(3) . . ?
C49 N8 Cd4 124.85(19) . . ?
C013 N8 Cd4 128.3(2) . . ?
C013 N8 C49 106.2(2) . . ?
C013 N7 C48 108.4(2) . . ?
C9 N1 Cd1 129.9(2) . . ?
C9 N1 C10 105.7(2) . . ?
C10 N1 Cd1 116.17(18) . . ?
C22 N3 Cd2 122.8(2) . . ?
C21 N3 Cd2 131.3(2) . . ?
C21 N3 C22 105.6(3) . . ?
C36 N6 C37 108.7(3) . . ?
C31 C32 C33 117.9(3) . . ?
C31 C32 C35 117.6(3) . . ?
C33 C32 C35 124.5(3) . . ?
C21 N4 C27 108.7(3) . . ?
C8 C2 C1 125.0(3) . . ?
C8 C2 C3 117.7(3) . . ?
C3 C2 C1 117.3(3) . . ?
N2 C15 C10 105.7(3) . . ?
N2 C15 C14 132.3(3) . . ?
C10 C15 C14 122.0(3) . . ?
N8 C49 C48 108.6(3) . . ?
C50 C49 N8 129.8(3) . . ?
C50 C49 C48 121.6(3) . . ?
N2 C9 C16 122.6(3) . . ?
N1 C9 N2 111.9(3) . . ?
N1 C9 C16 125.4(3) . . ?
C15 C10 N1 108.7(3) . . ?
C15 C10 C11 120.6(3) . . ?
C11 C10 N1 130.8(3) . . ?
C30 C31 C32 121.3(3) . . ?
C34 C29 C28 118.6(3) . . ?
C34 C29 C30 118.5(3) . . ?
C30 C29 C28 122.8(3) . . ?
O5 C28 C29 114.8(3) . . ?
O6 C28 O5 125.4(3) . . ?
O6 C28 C29 119.8(3) . . ?
C29 C34 C33 120.8(3) . . ?
C32 C33 Cl4 122.6(2) . . ?
C34 C33 Cl4 116.5(2) . . ?
C34 C33 C32 120.7(3) . . ?
C31 C30 Cl3 118.9(2) . . ?
C31 C30 C29 120.6(3) . . ?
C29 C30 Cl3 120.5(2) . . ?
O7 C35 C32 113.1(3) . . ?
O8 C35 O7 125.9(3) . . ?
O8 C35 C32 121.0(3) . . ?
N7 C48 C49 105.3(3) . . ?
C53 C48 N7 133.8(3) . . ?
C53 C48 C49 120.9(3) . . ?
N8 C013 N7 111.5(3) . . ?
N8 C013 C46 125.4(3) . . ?
N7 C013 C46 122.5(3) . . ?
C7 C5 C6 116.9(3) . . ?
C4 C5 C7 117.4(3) . . ?
C4 C5 C6 125.5(3) . . ?
O1 C1 C2 117.0(3) . . ?
O2 C1 O1 122.5(3) . . ?
O2 C1 C2 120.5(3) . . ?
C013 C46 C45 109.0(3) . . ?
C27 C22 N3 108.5(3) . . ?
C23 C22 N3 131.3(3) . . ?
C23 C22 C27 120.1(3) . . ?
C37 C42 N5 108.7(3) . . ?
C41 C42 N5 131.4(3) . . ?
C41 C42 C37 120.0(3) . . ?
N5 C36 N6 111.5(3) . . ?
N5 C36 C47 125.6(3) . . ?
N6 C36 C47 122.9(3) . . ?
C8 C7 C5 121.3(3) . . ?
C2 C8 Cl1 123.3(2) . . ?
C2 C8 C7 120.7(3) . . ?
C7 C8 Cl1 115.9(2) . . ?
C4 C3 C2 121.5(3) . . ?
C5 C4 Cl2 121.8(2) . . ?
C3 C4 Cl2 116.9(2) . . ?
C3 C4 C5 121.3(3) . . ?
O4 C6 Cd4 62.69(16) . 3_656 ?
O4 C6 O3 122.4(3) . . ?
O4 C6 C5 119.8(3) . . ?
O3 C6 Cd4 59.70(15) . 3_656 ?
O3 C6 C5 117.8(3) . . ?
C5 C6 Cd4 177.4(2) . 3_656 ?
N6 C37 C42 105.0(3) . . ?
C38 C37 N6 132.0(3) . . ?
C38 C37 C42 123.1(3) . . ?
C51 C50 C49 117.1(3) . . ?
C12 C11 C10 117.1(3) . . ?
C45 C44 C43 110.2(3) . . ?
C44 C45 C46 115.9(3) . . ?
C47 C43 C44 113.6(3) . . ?
N4 C27 C22 105.3(3) . . ?
N4 C27 C26 131.7(3) . . ?
C26 C27 C22 122.9(3) . . ?
C22 C23 C24 116.8(3) . . ?
C23 C24 C25 122.1(3) . . ?
C13 C14 C15 117.1(3) . . ?
C9 C16 C17 113.8(3) . . ?
C50 C51 C52 121.3(3) . . ?
C14 C13 C12 121.3(3) . . ?
C36 C47 C43 113.1(3) . . ?
C11 C12 C13 121.9(3) . . ?
C53 C52 C51 121.7(3) . . ?
C40 C41 C42 117.4(4) . . ?
C38 C39 C40 121.5(4) . . ?
C48 C53 C52 117.4(3) . . ?
C41 C40 C39 121.9(4) . . ?
C18 C17 C16 111.5(3) . . ?
C26 C25 C24 121.8(3) . . ?
N3 C21 N4 111.9(3) . . ?
N3 C21 C20 126.1(4) . . ?
N4 C21 C20 121.8(3) . . ?
C39 C38 C37 116.2(4) . . ?
C25 C26 C27 116.2(3) . . ?
C20 C19 C18 110.5(3) . . ?
C17 C18 C19 117.1(3) . . ?
C19 C20 C21 118.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1977021'
loop_
_audit_author_name
_audit_author_address
tssysheng
;North China University of Science and Technology
China
;
_audit_update_record             
;
2020-01-12 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Cd Cl2 N6 O4'
_chemical_formula_sum            'C38 H36.7 Cd Cl2 N6 O6.85'
_chemical_formula_weight         870.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6284(6)
_cell_length_b                   10.2786(4)
_cell_length_c                   18.7313(9)
_cell_angle_alpha                91.228(4)
_cell_angle_beta                 101.525(4)
_cell_angle_gamma                90.458(4)
_cell_volume                     1815.83(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42308
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.032
_diffrn_reflns_theta_min         2.618
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7527
_reflns_number_total             9988
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.311
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1239P)²+1.9640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C26(H26A,H26B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,
 H24B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C15(H15), C28(H28), C12(H12), C13(H13), C29(H29), C3(H3), C36(H36),
 C14(H14), C20(H20), C33(H33), C34(H34), C35(H35), C31(H31), C17(H17), C30(H30),
  C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.32055(4) 0.62136(3) 0.76181(2) 0.02571(12) Uani 1 1 d . . . . .
Cl2 Cl 0.83785(9) 0.48828(10) 0.51869(5) 0.02026(19) Uani 1 1 d . . . . .
Cl1 Cl 0.70424(12) 0.91450(9) 1.14785(5) 0.0246(2) Uani 1 1 d . . . . .
O2 O 0.4428(5) 0.6701(4) 0.6657(2) 0.0405(9) Uani 1 1 d . . . . .
N1 N 0.1968(4) 0.4656(4) 0.8134(2) 0.0286(8) Uani 1 1 d . . . . .
N2 N 0.0278(5) 0.3275(4) 0.8313(2) 0.0307(8) Uani 1 1 d . . . . .
O1 O 0.2982(5) 0.5004(4) 0.6482(2) 0.0429(9) Uani 1 1 d . . . . .
N5 N -0.2924(5) -0.0395(4) 0.5479(2) 0.0322(8) Uani 1 1 d . . . . .
N4 N -0.2357(6) 0.1190(5) 0.4771(3) 0.0402(10) Uani 1 1 d . . . . .
N3 N -0.4755(4) 0.4898(4) 0.7964(2) 0.0313(8) Uani 1 1 d . . . . .
N6 N 0.1059(5) -0.2752(5) 0.7107(2) 0.0358(9) Uani 1 1 d . . . . .
O3 O 0.3561(9) 0.7655(6) 0.8547(3) 0.0807(19) Uani 1 1 d . . . . .
C11 C -0.2324(5) 0.3375(5) 0.8110(3) 0.0285(9) Uani 1 1 d . . . . .
C8 C 0.6460(5) 0.4937(4) 0.5060(2) 0.0269(9) Uani 1 1 d . . . . .
C37 C -0.3533(5) -0.0753(5) 0.4764(3) 0.0306(10) Uani 1 1 d . . . . .
C6 C 0.4423(5) 0.5370(4) 0.5605(2) 0.0271(9) Uani 1 1 d . . . . .
C27 C -0.1557(6) -0.1691(5) 0.6468(3) 0.0340(10) Uani 1 1 d . . . . .
C32 C -0.3211(6) 0.0229(5) 0.4331(3) 0.0365(11) Uani 1 1 d . . . . .
C7 C 0.5882(5) 0.5301(5) 0.5660(2) 0.0284(9) Uani 1 1 d . . . . .
H7 H 0.648222 0.549899 0.610403 0.034 Uiso 1 1 calc R . . . .
C25 C -0.2246(6) 0.0770(5) 0.5428(3) 0.0361(11) Uani 1 1 d . . . . .
C00L C 0.0986(5) 0.3661(5) 0.8993(3) 0.0294(9) Uani 1 1 d . . . . .
C15 C -0.3615(6) 0.2860(5) 0.8220(3) 0.0333(10) Uani 1 1 d . . . . .
H15 H -0.368242 0.199646 0.834862 0.040 Uiso 1 1 calc R . . . .
C10 C -0.1052(6) 0.2509(5) 0.8176(3) 0.0337(10) Uani 1 1 d . . . . .
H10A H -0.104402 0.191479 0.857180 0.040 Uiso 1 1 calc R . . . .
H10B H -0.111880 0.199578 0.772932 0.040 Uiso 1 1 calc R . . . .
C26 C -0.2976(6) -0.1120(5) 0.6122(3) 0.0364(11) Uani 1 1 d . . . . .
H26A H -0.366837 -0.182100 0.599606 0.044 Uiso 1 1 calc R . . . .
H26B H -0.329199 -0.055178 0.647675 0.044 Uiso 1 1 calc R . . . .
C16 C 0.2044(5) 0.4520(5) 0.8878(3) 0.0293(9) Uani 1 1 d . . . . .
C28 C -0.0523(6) -0.1979(6) 0.6065(3) 0.0373(11) Uani 1 1 d . . . . .
H28 H -0.068729 -0.180482 0.557012 0.045 Uiso 1 1 calc R . . . .
C5 C 0.3888(6) 0.5727(5) 0.6294(3) 0.0310(10) Uani 1 1 d . . . . .
C9 C 0.0895(5) 0.3895(4) 0.7818(2) 0.0252(8) Uani 1 1 d . . . . .
C12 C -0.2291(6) 0.4679(5) 0.7941(3) 0.0342(10) Uani 1 1 d . . . . .
H12 H -0.145426 0.506625 0.787014 0.041 Uiso 1 1 calc R . . . .
C13 C -0.3522(6) 0.5404(5) 0.7878(3) 0.0340(10) Uani 1 1 d . . . . .
H13 H -0.348265 0.628074 0.777028 0.041 Uiso 1 1 calc R . . . .
C21 C 0.0397(6) 0.3643(5) 0.7022(3) 0.0312(9) Uani 1 1 d . . . . .
H21A H 0.071212 0.434892 0.675523 0.037 Uiso 1 1 calc R . . . .
H21B H -0.063158 0.361974 0.690909 0.037 Uiso 1 1 calc R . . . .
C29 C 0.0748(6) -0.2523(6) 0.6398(3) 0.0389(12) Uani 1 1 d . . . . .
H29 H 0.140822 -0.273630 0.611498 0.047 Uiso 1 1 calc R . . . .
C4 C 0.5862(6) 0.9639(5) 1.0630(3) 0.0343(10) Uani 1 1 d . . . . .
C23 C 0.0074(6) 0.1834(6) 0.6039(3) 0.0390(12) Uani 1 1 d . . . . .
H23A H 0.006602 0.248593 0.567154 0.047 Uiso 1 1 calc R . . . .
H23B H 0.052333 0.106329 0.588623 0.047 Uiso 1 1 calc R . . . .
C3 C 0.5664(7) 0.8816(5) 1.0035(3) 0.0407(12) Uani 1 1 d . . . . .
H3 H 0.611867 0.801821 1.006496 0.049 Uiso 1 1 calc R . . . .
C2 C 0.4801(7) 0.9158(5) 0.9395(3) 0.0407(12) Uani 1 1 d . . . . .
C24 C -0.1455(7) 0.1493(6) 0.6088(3) 0.0424(12) Uani 1 1 d . . . . .
H24A H -0.144540 0.096818 0.651261 0.051 Uiso 1 1 calc R . . . .
H24B H -0.195233 0.229012 0.615343 0.051 Uiso 1 1 calc R . . . .
C36 C -0.4338(6) -0.1839(5) 0.4468(3) 0.0395(12) Uani 1 1 d . . . . .
H36 H -0.455889 -0.249249 0.476378 0.047 Uiso 1 1 calc R . . . .
C14 C -0.4787(5) 0.3654(5) 0.8133(3) 0.0327(10) Uani 1 1 d . . . . .
H14 H -0.564276 0.329614 0.819729 0.039 Uiso 1 1 calc R . . . .
C20 C 0.0816(7) 0.3326(6) 0.9695(3) 0.0434(13) Uani 1 1 d . . . . .
H20 H 0.009475 0.276662 0.976688 0.052 Uiso 1 1 calc R . . . .
C33 C -0.3637(7) 0.0165(6) 0.3587(3) 0.0402(12) Uani 1 1 d . . . . .
H33 H -0.339882 0.082690 0.330046 0.048 Uiso 1 1 calc R . . . .
C22 C 0.0956(6) 0.2356(6) 0.6774(3) 0.0405(12) Uani 1 1 d . . . . .
H22A H 0.094236 0.171284 0.714413 0.049 Uiso 1 1 calc R . . . .
H22B H 0.193247 0.247963 0.672552 0.049 Uiso 1 1 calc R . . . .
C34 C -0.4428(6) -0.0906(6) 0.3269(3) 0.0415(12) Uani 1 1 d . . . . .
H34 H -0.471803 -0.097331 0.276520 0.050 Uiso 1 1 calc R . . . .
C35 C -0.4797(7) -0.1913(6) 0.3722(4) 0.0477(14) Uani 1 1 d . . . . .
H35 H -0.535047 -0.261892 0.351037 0.057 Uiso 1 1 calc R . . . .
C31 C -0.1230(7) -0.1940(7) 0.7199(3) 0.0447(14) Uani 1 1 d . . . . .
H31 H -0.188603 -0.176206 0.749032 0.054 Uiso 1 1 calc R . . . .
C17 C 0.3000(7) 0.5065(6) 0.9470(3) 0.0427(13) Uani 1 1 d . . . . .
H17 H 0.371786 0.563224 0.940380 0.051 Uiso 1 1 calc R . . . .
C30 C 0.0084(7) -0.2460(7) 0.7507(3) 0.0451(14) Uani 1 1 d . . . . .
H30 H 0.029177 -0.260860 0.800462 0.054 Uiso 1 1 calc R . . . .
C18 C 0.2834(9) 0.4723(8) 1.0169(3) 0.0585(18) Uani 1 1 d . . . . .
H18 H 0.345183 0.507623 1.057399 0.070 Uiso 1 1 calc R . . . .
C19 C 0.1777(9) 0.3873(8) 1.0271(3) 0.0555(17) Uani 1 1 d . . . . .
H19 H 0.171008 0.366328 1.074341 0.067 Uiso 1 1 calc R . . . .
O4 O 0.5662(10) 0.8135(7) 0.8437(3) 0.096(3) Uani 1 1 d . . . . .
C1 C 0.4716(12) 0.8260(6) 0.8719(4) 0.068(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.398(4) . ?
Cd1 N1 2.327(4) . ?
Cd1 O1 2.413(4) . ?
Cd1 N3 2.383(4) 1_655 ?
Cd1 N6 2.368(4) 1_565 ?
Cd1 O3 2.233(5) . ?
Cd1 C5 2.727(5) . ?
Cl2 C8 1.816(5) . ?
Cl1 C4 1.844(5) . ?
O2 C5 1.248(7) . ?
N1 C16 1.390(6) . ?
N1 C9 1.323(6) . ?
N2 C00L 1.368(6) . ?
N2 C10 1.473(7) . ?
N2 C9 1.363(6) . ?
O1 C5 1.249(7) . ?
N5 C37 1.392(7) . ?
N5 C25 1.374(7) . ?
N5 C26 1.439(7) . ?
N4 C32 1.418(7) . ?
N4 C25 1.297(7) . ?
N3 C13 1.333(7) . ?
N3 C14 1.326(7) . ?
N6 C29 1.329(7) . ?
N6 C30 1.343(7) . ?
O3 C1 1.251(13) . ?
C11 C15 1.401(7) . ?
C11 C10 1.507(7) . ?
C11 C12 1.386(7) . ?
C8 C6 1.389(7) 2_666 ?
C8 C7 1.396(6) . ?
C37 C32 1.380(8) . ?
C37 C36 1.394(7) . ?
C6 C7 1.390(7) . ?
C6 C5 1.521(6) . ?
C27 C26 1.519(8) . ?
C27 C28 1.394(8) . ?
C27 C31 1.372(8) . ?
C32 C33 1.372(8) . ?
C7 H7 0.9300 . ?
C25 C24 1.495(8) . ?
C00L C16 1.395(7) . ?
C00L C20 1.406(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.383(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C16 C17 1.396(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(8) . ?
C9 C21 1.490(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(7) . ?
C13 H13 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.530(8) . ?
C29 H29 0.9300 . ?
C4 C3 1.365(7) . ?
C4 C2 1.393(7) 2_677 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.532(9) . ?
C23 C22 1.549(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.370(8) . ?
C2 C1 1.540(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.378(9) . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.380(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C34 H34 0.9300 . ?
C34 C35 1.439(10) . ?
C35 H35 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.397(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.402(9) . ?
C30 H30 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.380(12) . ?
C19 H19 0.9300 . ?
O4 C1 1.148(13) . ?

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 Cd1 O1 54.44(14) . . ?
O2 Cd1 C5 27.23(15) . . ?
N1 Cd1 O2 146.49(14) . . ?
N1 Cd1 O1 93.46(14) . . ?
N1 Cd1 N3 87.02(15) . 1_655 ?
N1 Cd1 N6 90.66(16) . 1_565 ?
N1 Cd1 C5 119.96(15) . . ?
O1 Cd1 C5 27.25(15) . . ?
N3 Cd1 O2 80.24(15) 1_655 . ?
N3 Cd1 O1 82.87(15) 1_655 . ?
N3 Cd1 C5 79.38(15) 1_655 . ?
N6 Cd1 O2 96.56(16) 1_565 . ?
N6 Cd1 O1 87.55(16) 1_565 . ?
N6 Cd1 N3 169.98(15) 1_565 1_655 ?
N6 Cd1 C5 93.40(15) 1_565 . ?
O3 Cd1 O2 114.9(2) . . ?
O3 Cd1 N1 97.8(2) . . ?
O3 Cd1 O1 168.5(2) . . ?
O3 Cd1 N3 100.0(2) . 1_655 ?
O3 Cd1 N6 90.0(2) . 1_565 ?
O3 Cd1 C5 142.0(2) . . ?
C5 O2 Cd1 91.2(3) . . ?
C16 N1 Cd1 124.9(3) . . ?
C9 N1 Cd1 129.1(3) . . ?
C9 N1 C16 104.9(4) . . ?
C00L N2 C10 123.8(4) . . ?
C9 N2 C00L 107.6(4) . . ?
C9 N2 C10 127.9(4) . . ?
C5 O1 Cd1 90.5(3) . . ?
C37 N5 C26 126.8(5) . . ?
C25 N5 C37 104.8(4) . . ?
C25 N5 C26 128.4(5) . . ?
C25 N4 C32 103.9(5) . . ?
C13 N3 Cd1 116.7(3) . 1_455 ?
C14 N3 Cd1 124.7(3) . 1_455 ?
C14 N3 C13 117.8(4) . . ?
C29 N6 Cd1 120.0(4) . 1_545 ?
C29 N6 C30 118.1(5) . . ?
C30 N6 Cd1 121.8(3) . 1_545 ?
C1 O3 Cd1 120.2(6) . . ?
C15 C11 C10 119.6(4) . . ?
C12 C11 C15 117.3(5) . . ?
C12 C11 C10 123.1(5) . . ?
C6 C8 Cl2 122.2(3) 2_666 . ?
C6 C8 C7 120.2(4) 2_666 . ?
C7 C8 Cl2 117.6(4) . . ?
N5 C37 C36 131.7(5) . . ?
C32 C37 N5 106.7(4) . . ?
C32 C37 C36 121.6(5) . . ?
C8 C6 C7 118.9(4) 2_666 . ?
C8 C6 C5 123.7(4) 2_666 . ?
C7 C6 C5 117.3(4) . . ?
C28 C27 C26 122.1(5) . . ?
C31 C27 C26 121.1(5) . . ?
C31 C27 C28 116.8(5) . . ?
C37 C32 N4 109.6(5) . . ?
C33 C32 N4 128.9(5) . . ?
C33 C32 C37 121.5(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
N5 C25 C24 121.8(5) . . ?
N4 C25 N5 115.1(5) . . ?
N4 C25 C24 123.2(5) . . ?
N2 C00L C16 105.5(4) . . ?
N2 C00L C20 132.1(5) . . ?
C16 C00L C20 122.4(5) . . ?
C11 C15 H15 120.5 . . ?
C14 C15 C11 119.1(5) . . ?
C14 C15 H15 120.5 . . ?
N2 C10 C11 111.4(4) . . ?
N2 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N5 C26 C27 113.2(4) . . ?
N5 C26 H26A 108.9 . . ?
N5 C26 H26B 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.8 . . ?
N1 C16 C00L 109.8(4) . . ?
N1 C16 C17 130.1(5) . . ?
C00L C16 C17 120.1(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28 119.8 . . ?
O2 C5 Cd1 61.5(3) . . ?
O2 C5 O1 123.6(5) . . ?
O2 C5 C6 117.7(5) . . ?
O1 C5 Cd1 62.2(3) . . ?
O1 C5 C6 118.6(5) . . ?
C6 C5 Cd1 173.1(4) . . ?
N1 C9 N2 112.3(4) . . ?
N1 C9 C21 126.9(4) . . ?
N2 C9 C21 120.8(4) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
N3 C13 C12 123.0(5) . . ?
N3 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C9 C21 H21A 109.3 . . ?
C9 C21 H21B 109.3 . . ?
C9 C21 C22 111.7(4) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
N6 C29 C28 122.4(5) . . ?
N6 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C3 C4 Cl1 119.0(4) . . ?
C3 C4 C2 121.4(5) . 2_677 ?
C2 C4 Cl1 119.6(4) 2_677 . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C24 C23 C22 112.4(5) . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C2 C1 122.8(5) 2_677 . ?
C3 C2 C4 118.2(5) . 2_677 ?
C3 C2 C1 118.7(5) . . ?
C25 C24 C23 113.2(5) . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.8 . . ?
C37 C36 H36 121.1 . . ?
C35 C36 C37 117.9(5) . . ?
C35 C36 H36 121.1 . . ?
N3 C14 C15 123.4(5) . . ?
N3 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C00L C20 H20 121.8 . . ?
C19 C20 C00L 116.3(6) . . ?
C19 C20 H20 121.8 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(6) . . ?
C34 C33 H33 120.6 . . ?
C21 C22 C23 112.6(4) . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(5) . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C27 C31 H31 119.9 . . ?
C27 C31 C30 120.2(5) . . ?
C30 C31 H31 119.9 . . ?
C16 C17 H17 121.3 . . ?
C16 C17 C18 117.4(6) . . ?
C18 C17 H17 121.3 . . ?
N6 C30 C31 122.2(5) . . ?
N6 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(6) . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 122.2(6) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
O3 C1 C2 113.0(9) . . ?
O4 C1 O3 125.2(7) . . ?
O4 C1 C2 121.7(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1977020'
loop_
_audit_author_name
_audit_author_address
tssysheng
;North China University of Science and Technology
China
;
_audit_update_record             
;
2020-01-12 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H30 Cd2 Cl4 N6 O8'
_chemical_formula_sum            'C45 H37.50 Cd2 Cl4 N6 O11.75'
_chemical_formula_weight         1216.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.4777(4)
_cell_length_b                   9.4892(2)
_cell_length_c                   26.8332(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.811(2)
_cell_angle_gamma                90
_cell_volume                     4702.54(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      2.15
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2370
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            70559
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.576
_diffrn_reflns_theta_min         2.205
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10061
_reflns_number_total             13816
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         13816
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+2.4822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O5-O6 \\sim O5B-O6B \\sim O7-O8 \\sim O7B-O8B
 with sigma of 0.01
 C42-O6 \\sim C42-O6B
 with sigma of 0.01
 C42-O5 \\sim C42-O5B
 with sigma of 0.01
 C6-O8 \\sim C6-O8B
 with sigma of 0.01
 C6-O7 \\sim C6-O7B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O7 \\sim O8 \\sim O5B \\sim O6B \\sim O7B \\sim O8B: within 3.8A with sigma of
0.02 and sigma for terminal atoms of 0.04
O5 \\sim O6 \\sim O7 \\sim O8 \\sim O5B \\sim O6B: within 3.8A with sigma of
0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(O5B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=1-FVAR(1)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C36(H36A,H36B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C22(H22),
 C23(H23), C24(H24), C25(H25), C32(H32), C33(H33), C34(H34), C35(H35), C38(H38),
  C39(H39), C40(H40), C41(H41), C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.10431(2) 0.93873(2) 0.51591(2) 0.03041(5) Uani 1 1 d . . . . .
Cd2 Cd 0.48178(2) 0.33039(2) 0.32506(2) 0.03233(5) Uani 1 1 d . . . . .
Cl1 Cl 0.06923(5) 0.22701(9) 0.65179(3) 0.0592(2) Uani 1 1 d . . . . .
Cl2 Cl 0.03935(6) 0.86887(9) 0.69518(3) 0.0662(2) Uani 1 1 d . . . . .
Cl3 Cl 0.10910(5) 1.40795(9) 0.42065(4) 0.0683(3) Uani 1 1 d . . . . .
Cl4 Cl 0.35172(5) 0.00255(12) 0.44181(3) 0.0681(2) Uani 1 1 d . . . . .
O1 O 0.05878(13) 0.8560(3) 0.58761(8) 0.0607(6) Uani 1 1 d . . . . .
O2 O 0.12989(12) 0.6934(2) 0.55839(8) 0.0548(6) Uani 1 1 d . . . . .
O3 O 0.11087(12) 1.1738(2) 0.49154(11) 0.0649(7) Uani 1 1 d . . . . .
O4 O 0.00848(11) 1.12528(19) 0.52655(7) 0.0400(4) Uani 1 1 d . . . . .
N1 N 0.14983(12) 0.8528(2) 0.44211(8) 0.0354(5) Uani 1 1 d . . . . .
N2 N 0.36902(12) 0.4239(2) 0.31396(8) 0.0350(5) Uani 1 1 d . . . . .
N3 N 0.27031(11) 0.5572(2) 0.30783(8) 0.0347(5) Uani 1 1 d . . . . .
N4 N 0.55452(12) 0.5170(2) 0.33447(9) 0.0386(5) Uani 1 1 d . . . . .
N5 N 0.59057(13) 0.7368(2) 0.34872(10) 0.0452(6) Uani 1 1 d . . . . .
N6 N 0.77937(14) 1.0121(3) 0.44644(10) 0.0484(6) Uani 1 1 d . . . . .
C1 C 0.08871(16) 0.7393(3) 0.59066(11) 0.0452(7) Uani 1 1 d . . . . .
C2 C 0.07192(15) 0.6453(3) 0.63449(10) 0.0389(6) Uani 1 1 d . . . . .
C3 C 0.04653(16) 0.6916(3) 0.67986(11) 0.0403(6) Uani 1 1 d . . . . .
C4 C 0.02702(16) 0.5958(3) 0.71622(11) 0.0430(7) Uani 1 1 d . . . . .
H4 H 0.009986 0.629024 0.746277 0.052 Uiso 1 1 calc R . . . .
C5 C 0.03241(15) 0.4519(3) 0.70863(10) 0.0383(6) Uani 1 1 d . . . . .
C6 C 0.0099(2) 0.3525(3) 0.74895(11) 0.0486(8) Uani 1 1 d D . . . .
C7 C 0.05989(15) 0.4054(3) 0.66405(10) 0.0392(6) Uani 1 1 d . . . . .
C8 C 0.08027(15) 0.5013(3) 0.62797(10) 0.0411(6) Uani 1 1 d . . . . .
H8 H 0.099998 0.468118 0.598748 0.049 Uiso 1 1 calc R . . . .
C9 C 0.05056(15) 1.2094(3) 0.50642(10) 0.0373(6) Uani 1 1 d . . . . .
C10 C 0.02638(13) 1.3608(2) 0.50183(9) 0.0300(5) Uani 1 1 d . . . . .
C11 C 0.05002(14) 1.4553(3) 0.46651(10) 0.0346(6) Uani 1 1 d . . . . .
C12 C -0.02390(15) 1.4083(3) 0.53478(10) 0.0364(6) Uani 1 1 d . . . . .
H12 H -0.040794 1.346432 0.558663 0.044 Uiso 1 1 calc R . . . .
C13 C 0.11630(15) 0.8824(3) 0.39793(10) 0.0373(6) Uani 1 1 d . . . . .
H13 H 0.077185 0.944136 0.397405 0.045 Uiso 1 1 calc R . . . .
C14 C 0.13761(14) 0.8250(3) 0.35361(10) 0.0359(6) Uani 1 1 d . . . . .
H14 H 0.112792 0.847276 0.323959 0.043 Uiso 1 1 calc R . . . .
C15 C 0.19629(13) 0.7338(3) 0.35339(9) 0.0320(5) Uani 1 1 d . . . . .
C16 C 0.22980(14) 0.7011(3) 0.39881(10) 0.0374(6) Uani 1 1 d . . . . .
H16 H 0.268506 0.638486 0.400506 0.045 Uiso 1 1 calc R . . . .
C17 C 0.20488(14) 0.7629(3) 0.44143(10) 0.0372(6) Uani 1 1 d . . . . .
H17 H 0.228078 0.740314 0.471641 0.045 Uiso 1 1 calc R . . . .
C18 C 0.22187(15) 0.6789(3) 0.30379(10) 0.0411(6) Uani 1 1 d . . . . .
H18A H 0.179856 0.653185 0.283187 0.049 Uiso 1 1 calc R . . . .
H18B H 0.246710 0.754407 0.286951 0.049 Uiso 1 1 calc R . . . .
C19 C 0.34407(14) 0.5533(3) 0.30711(9) 0.0339(5) Uani 1 1 d . . . . .
C20 C 0.24666(15) 0.4200(3) 0.31491(9) 0.0377(6) Uani 1 1 d . . . . .
C21 C 0.30872(15) 0.3376(3) 0.31917(9) 0.0360(6) Uani 1 1 d . . . . .
C22 C 0.30393(17) 0.1939(3) 0.32738(11) 0.0468(7) Uani 1 1 d . . . . .
H22 H 0.345055 0.137748 0.330606 0.056 Uiso 1 1 calc R . . . .
C23 C 0.2356(2) 0.1381(4) 0.33054(13) 0.0598(9) Uani 1 1 d . . . . .
H23 H 0.230794 0.041831 0.335991 0.072 Uiso 1 1 calc R . . . .
C24 C 0.17321(19) 0.2205(4) 0.32588(13) 0.0604(9) Uani 1 1 d . . . . .
H24 H 0.128103 0.178181 0.328490 0.072 Uiso 1 1 calc R . . . .
C25 C 0.17722(17) 0.3630(4) 0.31750(11) 0.0518(8) Uani 1 1 d . . . . .
H25 H 0.135927 0.418502 0.313761 0.062 Uiso 1 1 calc R . . . .
C26 C 0.38985(15) 0.6793(3) 0.29866(11) 0.0418(6) Uani 1 1 d . . . . .
H26A H 0.362912 0.744423 0.277288 0.050 Uiso 1 1 calc R . . . .
H26B H 0.432375 0.650145 0.281042 0.050 Uiso 1 1 calc R . . . .
C27 C 0.41441(16) 0.7567(3) 0.34596(12) 0.0481(7) Uani 1 1 d . . . . .
H27A H 0.372280 0.779374 0.365085 0.058 Uiso 1 1 calc R . . . .
H27B H 0.437197 0.844688 0.336819 0.058 Uiso 1 1 calc R . . . .
C28 C 0.46762(16) 0.6714(3) 0.37876(11) 0.0454(7) Uani 1 1 d . . . . .
H28A H 0.478055 0.723322 0.409282 0.055 Uiso 1 1 calc R . . . .
H28B H 0.444860 0.583237 0.387753 0.055 Uiso 1 1 calc R . . . .
C29 C 0.53716(15) 0.6399(3) 0.35418(10) 0.0370(6) Uani 1 1 d . . . . .
C30 C 0.64674(16) 0.6706(3) 0.32482(12) 0.0465(7) Uani 1 1 d . . . . .
C31 C 0.62442(15) 0.5332(3) 0.31633(11) 0.0438(7) Uani 1 1 d . . . . .
C32 C 0.66973(18) 0.4370(4) 0.29455(14) 0.0618(9) Uani 1 1 d . . . . .
H32 H 0.655435 0.344245 0.288905 0.074 Uiso 1 1 calc R . . . .
C33 C 0.7377(2) 0.4849(5) 0.28141(16) 0.0792(12) Uani 1 1 d . . . . .
H33 H 0.769817 0.422573 0.267003 0.095 Uiso 1 1 calc R . . . .
C34 C 0.7585(2) 0.6231(5) 0.28935(16) 0.0739(11) Uani 1 1 d . . . . .
H34 H 0.803884 0.651959 0.279403 0.089 Uiso 1 1 calc R . . . .
C35 C 0.71450(18) 0.7184(4) 0.31128(14) 0.0641(10) Uani 1 1 d . . . . .
H35 H 0.729081 0.811014 0.316918 0.077 Uiso 1 1 calc R . . . .
C36 C 0.58862(18) 0.8853(3) 0.36264(15) 0.0597(9) Uani 1 1 d . . . . .
H36A H 0.545693 0.902990 0.381573 0.072 Uiso 1 1 calc R . . . .
H36B H 0.585325 0.942384 0.332658 0.072 Uiso 1 1 calc R . . . .
C37 C 0.65474(16) 0.9288(3) 0.39332(13) 0.0499(8) Uani 1 1 d . . . . .
C38 C 0.68525(19) 0.8452(3) 0.42980(14) 0.0601(9) Uani 1 1 d . . . . .
H38 H 0.664359 0.759139 0.437551 0.072 Uiso 1 1 calc R . . . .
C39 C 0.74725(19) 0.8899(4) 0.45498(13) 0.0565(9) Uani 1 1 d . . . . .
H39 H 0.767693 0.831027 0.479304 0.068 Uiso 1 1 calc R . . . .
C40 C 0.68602(19) 1.0577(4) 0.38501(15) 0.0652(10) Uani 1 1 d . . . . .
H40 H 0.666100 1.119111 0.361295 0.078 Uiso 1 1 calc R . . . .
C41 C 0.74762(19) 1.0944(4) 0.41255(15) 0.0682(11) Uani 1 1 d . . . . .
H41 H 0.767980 1.182420 0.406910 0.082 Uiso 1 1 calc R . . . .
C42 C 0.4826(2) 0.1901(4) 0.41497(13) 0.0571(9) Uani 1 1 d D . . . .
C43 C 0.48975(18) 0.0940(3) 0.45973(11) 0.0460(7) Uani 1 1 d . . . . .
C44 C 0.43559(17) 0.0014(3) 0.47320(11) 0.0463(7) Uani 1 1 d . . . . .
C45 C 0.44554(19) -0.0910(3) 0.51261(11) 0.0513(8) Uani 1 1 d . . . . .
H45 H 0.408332 -0.151974 0.520721 0.062 Uiso 1 1 calc R . . . .
O5 O 0.4706(3) 0.1383(4) 0.37496(14) 0.0761(14) Uani 0.736(7) 1 d D U P A 1
O6 O 0.4944(5) 0.3157(4) 0.42100(18) 0.122(2) Uani 0.736(7) 1 d D U P A 1
O7 O 0.05984(19) 0.3167(6) 0.78043(17) 0.0689(14) Uani 0.736(7) 1 d D U P A 1
O8 O -0.0502(2) 0.3067(7) 0.75155(19) 0.0898(19) Uani 0.736(7) 1 d D U P A 1
O5B O 0.5213(9) 0.1719(15) 0.3797(5) 0.098(4) Uani 0.264(7) 1 d D U P A 2
O6B O 0.4376(8) 0.2866(15) 0.4134(6) 0.104(4) Uani 0.264(7) 1 d D U P A 2
O7B O 0.0395(7) 0.2449(10) 0.7599(5) 0.069(3) Uani 0.264(7) 1 d D U P A 2
O8B O -0.0525(5) 0.3801(13) 0.7626(6) 0.073(4) Uani 0.264(7) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.265(2) . ?
Cd1 O2 2.629(2) . ?
Cd1 O3 2.328(2) . ?
Cd1 O4 2.5263(19) . ?
Cd1 O4 2.4207(19) 3_576 ?
Cd1 N1 2.324(2) . ?
Cd1 N6 2.392(2) 3_676 ?
Cd1 C9 2.762(3) . ?
Cd2 N2 2.275(2) . ?
Cd2 N4 2.233(2) . ?
Cd2 C6 2.742(3) 4_665 ?
Cd2 O5 2.275(4) . ?
Cd2 O6 2.581(5) . ?
Cd2 O7 2.361(4) 4_665 ?
Cd2 O8 2.420(5) 4_665 ?
Cd2 O5B 2.208(11) . ?
Cd2 O6B 2.566(11) . ?
Cd2 O7B 2.197(10) 4_665 ?
Cd2 O8B 2.671(12) 4_665 ?
Cl1 C7 1.734(3) . ?
Cl2 C3 1.738(3) . ?
Cl3 C11 1.730(3) . ?
Cl4 C44 1.740(3) . ?
O1 C1 1.240(4) . ?
O2 C1 1.249(4) . ?
O3 C9 1.243(3) . ?
O4 C9 1.249(3) . ?
N1 C13 1.350(3) . ?
N1 C17 1.328(3) . ?
N2 C19 1.323(3) . ?
N2 C21 1.393(3) . ?
N3 C18 1.463(3) . ?
N3 C19 1.364(3) . ?
N3 C20 1.388(3) . ?
N4 C29 1.325(3) . ?
N4 C31 1.403(4) . ?
N5 C29 1.360(3) . ?
N5 C30 1.388(4) . ?
N5 C36 1.459(4) . ?
N6 C39 1.326(4) . ?
N6 C41 1.322(4) . ?
C1 C2 1.516(4) . ?
C2 C3 1.390(4) . ?
C2 C8 1.387(4) . ?
C3 C4 1.389(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(4) . ?
C5 C6 1.504(4) . ?
C5 C7 1.386(4) . ?
C6 O7 1.277(5) . ?
C6 O8 1.197(4) . ?
C6 O7B 1.191(7) . ?
C6 O8B 1.248(7) . ?
C7 C8 1.389(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.508(3) . ?
C10 C11 1.386(3) . ?
C10 C12 1.378(3) . ?
C11 C12 1.382(3) 3_586 ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.377(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(4) . ?
C15 C16 1.385(4) . ?
C15 C18 1.518(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C26 1.486(4) . ?
C20 C21 1.390(4) . ?
C20 C25 1.396(4) . ?
C21 C22 1.385(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(5) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.523(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.530(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.493(4) . ?
C30 C31 1.385(4) . ?
C30 C35 1.391(4) . ?
C31 C32 1.381(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.362(5) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.509(4) . ?
C37 C38 1.367(4) . ?
C37 C40 1.374(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.378(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.382(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.510(4) . ?
C42 O5 1.195(5) . ?
C42 O6 1.222(5) . ?
C42 O5B 1.217(8) . ?
C42 O6B 1.236(8) . ?
C43 C44 1.388(4) . ?
C43 C45 1.388(4) 3_656 ?
C44 C45 1.381(4) . ?
C45 H45 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O2 52.49(8) . . ?
O1 Cd1 O3 126.49(9) . . ?
O1 Cd1 O4 82.31(8) . . ?
O1 Cd1 O4 88.60(8) . 3_576 ?
O1 Cd1 N1 139.18(9) . . ?
O1 Cd1 N6 93.54(9) . 3_676 ?
O1 Cd1 C9 104.97(9) . . ?
O2 Cd1 C9 157.31(8) . . ?
O3 Cd1 O2 163.73(8) . . ?
O3 Cd1 O4 53.38(7) . . ?
O3 Cd1 O4 99.20(8) . 3_576 ?
O3 Cd1 N6 82.96(9) . 3_676 ?
O3 Cd1 C9 26.54(8) . . ?
O4 Cd1 O2 133.53(7) . . ?
O4 Cd1 O2 97.02(6) 3_576 . ?
O4 Cd1 O4 68.47(7) 3_576 . ?
O4 Cd1 C9 26.84(7) . . ?
O4 Cd1 C9 83.59(7) 3_576 . ?
N1 Cd1 O2 89.64(7) . . ?
N1 Cd1 O3 94.20(8) . . ?
N1 Cd1 O4 80.81(7) . 3_576 ?
N1 Cd1 O4 128.04(7) . . ?
N1 Cd1 N6 94.81(9) . 3_676 ?
N1 Cd1 C9 112.74(8) . . ?
N6 Cd1 O2 80.96(8) 3_676 . ?
N6 Cd1 O4 116.05(8) 3_676 . ?
N6 Cd1 O4 175.22(8) 3_676 3_576 ?
N6 Cd1 C9 99.97(9) 3_676 . ?
N2 Cd2 C6 110.09(9) . 4_665 ?
N2 Cd2 O5 106.83(16) . . ?
N2 Cd2 O6 101.8(2) . . ?
N2 Cd2 O7 137.37(11) . 4_665 ?
N2 Cd2 O8 84.49(10) . 4_665 ?
N2 Cd2 O6B 82.4(3) . . ?
N2 Cd2 O8B 90.7(3) . 4_665 ?
N4 Cd2 N2 104.55(8) . . ?
N4 Cd2 C6 117.30(10) . 4_665 ?
N4 Cd2 O5 129.38(13) . . ?
N4 Cd2 O6 83.96(13) . . ?
N4 Cd2 O7 98.68(12) . 4_665 ?
N4 Cd2 O8 130.47(18) . 4_665 ?
N4 Cd2 O5B 106.2(6) . . ?
N4 Cd2 O6B 103.4(5) . . ?
N4 Cd2 O8B 142.5(2) . 4_665 ?
O5 Cd2 C6 87.36(12) . 4_665 ?
O5 Cd2 O6 51.45(12) . . ?
O5 Cd2 O7 83.87(17) . 4_665 ?
O5 Cd2 O8 91.41(19) . 4_665 ?
O5 Cd2 O8B 75.3(4) . 4_665 ?
O6 Cd2 C6 134.04(15) . 4_665 ?
O6 Cd2 O8B 126.7(4) . 4_665 ?
O7 Cd2 C6 27.71(11) 4_665 4_665 ?
O7 Cd2 O6 115.9(2) 4_665 . ?
O7 Cd2 O8 53.56(11) 4_665 4_665 ?
O7 Cd2 O8B 51.4(2) 4_665 4_665 ?
O8 Cd2 C6 25.85(10) 4_665 4_665 ?
O8 Cd2 O6 142.7(2) 4_665 . ?
O8 Cd2 O8B 16.2(3) 4_665 4_665 ?
O5B Cd2 N2 129.4(3) . . ?
O5B Cd2 O6B 52.0(2) . . ?
O5B Cd2 O8B 88.5(5) . 4_665 ?
O6B Cd2 O8B 112.5(6) . 4_665 ?
O7B Cd2 N2 119.2(4) 4_665 . ?
O7B Cd2 N4 92.41(19) 4_665 . ?
O7B Cd2 O5B 98.5(5) 4_665 . ?
O7B Cd2 O6B 149.3(4) 4_665 . ?
O7B Cd2 O8B 50.8(2) 4_665 4_665 ?
C1 O1 Cd1 100.9(2) . . ?
C1 O2 Cd1 83.48(18) . . ?
C9 O3 Cd1 96.61(18) . . ?
Cd1 O4 Cd1 111.53(7) 3_576 . ?
C9 O4 Cd1 119.69(17) . 3_576 ?
C9 O4 Cd1 87.17(16) . . ?
C13 N1 Cd1 120.46(17) . . ?
C17 N1 Cd1 122.35(17) . . ?
C17 N1 C13 116.9(2) . . ?
C19 N2 Cd2 133.92(18) . . ?
C19 N2 C21 106.4(2) . . ?
C21 N2 Cd2 119.34(17) . . ?
C19 N3 C18 129.0(2) . . ?
C19 N3 C20 107.2(2) . . ?
C20 N3 C18 123.8(2) . . ?
C29 N4 Cd2 126.25(19) . . ?
C29 N4 C31 106.2(2) . . ?
C31 N4 Cd2 127.24(18) . . ?
C29 N5 C30 107.4(2) . . ?
C29 N5 C36 127.0(3) . . ?
C30 N5 C36 125.5(3) . . ?
C39 N6 Cd1 119.9(2) . 3_676 ?
C39 N6 C41 116.4(3) . . ?
C41 N6 Cd1 123.2(2) . 3_676 ?
O1 C1 C2 118.4(3) . . ?
O2 C1 O1 123.1(3) . . ?
O2 C1 C2 118.5(3) . . ?
C3 C2 C1 125.2(3) . . ?
C8 C2 C1 117.1(3) . . ?
C8 C2 C3 117.6(2) . . ?
C2 C3 Cl2 122.9(2) . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 Cl2 116.3(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 119.3(3) . . ?
C7 C5 C4 118.1(2) . . ?
C7 C5 C6 122.6(3) . . ?
C5 C6 Cd2 174.8(2) . 4_566 ?
O7 C6 Cd2 59.3(2) . 4_566 ?
O7 C6 C5 115.6(3) . . ?
O8 C6 Cd2 61.9(3) . 4_566 ?
O8 C6 C5 123.2(4) . . ?
O8 C6 O7 121.1(4) . . ?
O7B C6 C5 125.4(6) . . ?
O8B C6 C5 111.0(6) . . ?
O8B C6 O7B 122.0(7) . . ?
C5 C7 Cl1 121.0(2) . . ?
C5 C7 C8 120.5(3) . . ?
C8 C7 Cl1 118.4(2) . . ?
C2 C8 C7 121.6(3) . . ?
C2 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
O3 C9 Cd1 56.85(15) . . ?
O3 C9 O4 122.8(3) . . ?
O3 C9 C10 119.9(3) . . ?
O4 C9 Cd1 65.99(14) . . ?
O4 C9 C10 117.2(2) . . ?
C10 C9 Cd1 176.11(19) . . ?
C11 C10 C9 125.0(2) . . ?
C11 C10 C12 117.4(2) . . ?
C12 C10 C9 117.6(2) . . ?
C10 C11 Cl3 122.54(19) . . ?
C12 C11 Cl3 117.0(2) 3_586 . ?
C12 C11 C10 120.4(2) 3_586 . ?
C10 C12 H12 118.9 . . ?
C11 C12 C10 122.2(2) 3_586 . ?
C11 C12 H12 118.9 3_586 . ?
N1 C13 H13 118.6 . . ?
N1 C13 C14 122.7(2) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C18 118.9(2) . . ?
C16 C15 C14 117.6(2) . . ?
C16 C15 C18 123.5(2) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 118.9(2) . . ?
C17 C16 H16 120.5 . . ?
N1 C17 C16 124.1(2) . . ?
N1 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
N3 C18 C15 114.4(2) . . ?
N3 C18 H18A 108.7 . . ?
N3 C18 H18B 108.7 . . ?
C15 C18 H18A 108.7 . . ?
C15 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N2 C19 N3 111.5(2) . . ?
N2 C19 C26 124.8(2) . . ?
N3 C19 C26 123.7(2) . . ?
N3 C20 C21 106.0(2) . . ?
N3 C20 C25 131.6(3) . . ?
C25 C20 C21 122.4(3) . . ?
N2 C21 C20 108.8(2) . . ?
N2 C21 C22 130.5(3) . . ?
C22 C21 C20 120.7(3) . . ?
C21 C22 H22 121.5 . . ?
C23 C22 C21 116.9(3) . . ?
C23 C22 H22 121.5 . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.4(3) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 121.8 . . ?
C24 C25 C20 116.4(3) . . ?
C24 C25 H25 121.8 . . ?
C19 C26 H26A 108.6 . . ?
C19 C26 H26B 108.6 . . ?
C19 C26 C27 114.6(2) . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C26 C27 C28 113.1(2) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C27 113.4(3) . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
N4 C29 N5 111.5(3) . . ?
N4 C29 C28 125.1(2) . . ?
N5 C29 C28 123.4(2) . . ?
N5 C30 C35 131.7(3) . . ?
C31 C30 N5 106.2(3) . . ?
C31 C30 C35 122.0(3) . . ?
N4 C31 C32 130.7(3) . . ?
C30 C31 N4 108.6(3) . . ?
C30 C31 C32 120.7(3) . . ?
C31 C32 H32 121.4 . . ?
C31 C32 C33 117.1(3) . . ?
C33 C32 H32 121.4 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(4) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.1(4) . . ?
C35 C34 H34 119.0 . . ?
C30 C35 H35 121.6 . . ?
C34 C35 C30 116.8(4) . . ?
C34 C35 H35 121.6 . . ?
N5 C36 H36A 109.2 . . ?
N5 C36 H36B 109.2 . . ?
N5 C36 C37 112.2(3) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C38 C37 C36 122.7(3) . . ?
C38 C37 C40 117.8(3) . . ?
C40 C37 C36 119.5(3) . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
N6 C39 C38 123.6(3) . . ?
N6 C39 H39 118.2 . . ?
C38 C39 H39 118.2 . . ?
C37 C40 H40 120.6 . . ?
C37 C40 C41 118.8(3) . . ?
C41 C40 H40 120.6 . . ?
N6 C41 C40 124.0(3) . . ?
N6 C41 H41 118.0 . . ?
C40 C41 H41 118.0 . . ?
O5 C42 C43 118.4(4) . . ?
O5 C42 O6 123.2(4) . . ?
O6 C42 C43 118.2(4) . . ?
O5B C42 C43 119.6(6) . . ?
O5B C42 O6B 119.3(7) . . ?
O6B C42 C43 121.0(6) . . ?
C44 C43 C42 122.9(3) . . ?
C44 C43 C45 117.6(3) . 3_656 ?
C45 C43 C42 119.4(3) 3_656 . ?
C43 C44 Cl4 120.5(2) . . ?
C45 C44 Cl4 118.0(2) . . ?
C45 C44 C43 121.4(3) . . ?
C43 C45 H45 119.5 3_656 . ?
C44 C45 C43 121.0(3) . 3_656 ?
C44 C45 H45 119.5 . . ?
C42 O5 Cd2 100.5(3) . . ?
C42 O6 Cd2 84.9(3) . . ?
C6 O7 Cd2 93.0(2) . 4_566 ?
C6 O8 Cd2 92.3(3) . 4_566 ?
C42 O5B Cd2 103.3(6) . . ?
C42 O6B Cd2 85.3(5) . . ?
C6 O7B Cd2 104.1(6) . 4_566 ?
C6 O8B Cd2 79.9(5) . 4_566 ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 261 74 ' '
2 0.802 0.200 0.313 9 1 ' '
3 0.500 0.500 0.500 260 74 ' '
4 0.302 0.299 0.813 9 1 ' '
5 0.698 0.700 0.186 9 1 ' '
6 0.198 0.799 0.686 9 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
