# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_a170612a
_database_code_depnum_ccdc_archive 'CCDC 2053677'
loop_
_audit_author_name
_audit_author_address
'En-Cui Yang'
;Tianjin Normal University
China
;
_audit_update_record             
;
2021-01-04 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2017-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23 Cd2 N9 O8'
_chemical_formula_sum            'C31 H24 Cd2 N9 O8'
_chemical_formula_weight         875.39
_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'
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                   7.6589(3)
_cell_length_b                   8.3363(3)
_cell_length_c                   22.8520(13)
_cell_angle_alpha                96.080(4)
_cell_angle_beta                 94.163(4)
_cell_angle_gamma                97.240(3)
_cell_volume                     1433.77(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4676
_cell_measurement_temperature    146.55(16)
_cell_measurement_theta_max      29.4000
_cell_measurement_theta_min      4.0390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10479
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.366
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      146.55(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  84.00   1.00    1.22    --   10.93  38.00 -90.00   96
  2  ω      2.00  52.00   1.00    1.22    --   10.93 -99.00   0.00   50
  3  ω      3.00  29.00   1.00    1.22    --  -11.01 -99.00  30.00   26
  4  ω    -16.00  30.00   1.00    1.22    --  -11.01 -99.00   0.00   46
  5  ω    -68.00  29.00   1.00    1.22    --   10.93 -19.00  90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0075201000
_diffrn_orient_matrix_UB_12      0.0147353000
_diffrn_orient_matrix_UB_13      0.0312829000
_diffrn_orient_matrix_UB_21      -0.0487333000
_diffrn_orient_matrix_UB_22      0.0665624000
_diffrn_orient_matrix_UB_23      -0.0016161000
_diffrn_orient_matrix_UB_31      -0.0796898000
_diffrn_orient_matrix_UB_32      -0.0530059000
_diffrn_orient_matrix_UB_33      0.0007305000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4206
_reflns_number_total             5026
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         0.642
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         5026
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0323
_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)+(0.0247P)²+0.1915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0690
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O16-H16
 0.85 with sigma of 0.01
 O17-H17A = O17-H17B
 0.85 with sigma of 0.01
 H17A-H17B
 1.37 with sigma of 0.01
 C30-H16
 1.882999 with sigma of 0.02
 Cd1-H16
 2.871438 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15),
 C16(H16A), C18(H18), C19(H19), C20(H20), C23(H23), C25(H25), C27(H27)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.44711(4) 0.70665(3) 0.23219(2) 0.01492(9) Uani 1 1 d D . . . .
Cd2 Cd -0.28830(3) 1.42385(3) -0.02807(2) 0.01239(9) Uani 1 1 d . . . . .
O10 O 0.2726(3) 0.6721(3) 0.12671(12) 0.0160(6) Uani 1 1 d . . . . .
O11 O 0.3027(3) 0.8946(3) 0.19047(12) 0.0198(6) Uani 1 1 d . . . . .
O12 O 0.1842(3) 1.3436(3) 0.05931(12) 0.0149(6) Uani 1 1 d . . . . .
O13 O -0.1036(4) 1.3535(3) 0.03895(12) 0.0201(6) Uani 1 1 d . . . . .
O14 O -0.5117(3) 0.8160(3) 0.03103(13) 0.0226(7) Uani 1 1 d . . . . .
O15 O -0.3934(3) 0.5962(3) 0.04823(11) 0.0149(6) Uani 1 1 d . . . . .
O16 O 0.1868(4) 0.5629(3) 0.25314(14) 0.0280(8) Uani 1 1 d D . . . .
H16 H 0.116(3) 0.610(3) 0.2746(15) 0.042 Uiso 1 1 d DR . . . .
O17 O 0.6978(4) 0.8188(3) 0.19767(13) 0.0190(6) Uani 1 1 d D . . . .
H17A H 0.788(3) 0.824(4) 0.2217(13) 0.013(11) Uiso 1 1 d D . . . .
H17B H 0.684(5) 0.913(2) 0.1902(18) 0.043(15) Uiso 1 1 d D . . . .
N1 N 0.9922(4) 0.2513(4) 0.67550(15) 0.0180(8) Uani 1 1 d . . . . .
N2 N 1.0665(4) 0.1385(4) 0.70366(15) 0.0209(8) Uani 1 1 d . . . . .
N3 N 1.0993(4) 0.0209(4) 0.66421(16) 0.0219(8) Uani 1 1 d . . . . .
N4 N 1.0469(5) 0.0522(4) 0.61003(15) 0.0217(8) Uani 1 1 d . . . . .
N5 N 0.5744(4) 0.6103(3) 0.31789(14) 0.0127(7) Uani 1 1 d . . . . .
N6 N 0.4343(4) 0.8884(4) 0.32196(14) 0.0149(7) Uani 1 1 d . . . . .
N7 N 0.4263(4) 1.0897(4) 0.42667(16) 0.0232(8) Uani 1 1 d . . . . .
N8 N 0.5466(4) 0.4514(4) 0.20818(14) 0.0148(7) Uani 1 1 d . . . . .
N9 N 0.6476(4) 0.1450(4) 0.18489(15) 0.0189(8) Uani 1 1 d . . . . .
C1 C 0.9802(5) 0.1941(4) 0.61826(18) 0.0166(9) Uani 1 1 d . . . . .
C2 C 0.9088(5) 0.2726(4) 0.56877(17) 0.0156(9) Uani 1 1 d . . . . .
C3 C 0.8128(5) 0.4028(4) 0.57674(18) 0.0175(9) Uani 1 1 d . . . . .
H3 H 0.7935 0.4447 0.6147 0.021 Uiso 1 1 calc R . . . .
C4 C 0.7452(5) 0.4713(5) 0.52850(18) 0.0181(9) Uani 1 1 d . . . . .
H4 H 0.6801 0.5576 0.5347 0.022 Uiso 1 1 calc R . . . .
C5 C 0.7734(5) 0.4129(4) 0.47107(17) 0.0154(9) Uani 1 1 d . . . . .
C6 C 0.8720(5) 0.2832(4) 0.46357(19) 0.0194(9) Uani 1 1 d . . . . .
H6 H 0.8933 0.2423 0.4257 0.023 Uiso 1 1 calc R . . . .
C7 C 0.9382(5) 0.2148(5) 0.51136(18) 0.0199(9) Uani 1 1 d . . . . .
H7 H 1.0035 0.1286 0.5052 0.024 Uiso 1 1 calc R . . . .
C8 C 0.7035(5) 0.4819(4) 0.41826(17) 0.0153(9) Uani 1 1 d . . . . .
C9 C 0.6472(5) 0.6355(4) 0.42229(17) 0.0155(9) Uani 1 1 d . . . . .
H9 H 0.6533 0.6980 0.4588 0.019 Uiso 1 1 calc R . . . .
C10 C 0.5819(5) 0.6946(4) 0.37141(17) 0.0145(9) Uani 1 1 d . . . . .
C11 C 0.6279(5) 0.4618(4) 0.31311(18) 0.0155(9) Uani 1 1 d . . . . .
C12 C 0.6916(5) 0.3961(5) 0.36228(17) 0.0161(9) Uani 1 1 d . . . . .
H12 H 0.7268 0.2930 0.3577 0.019 Uiso 1 1 calc R . . . .
C13 C 0.5077(5) 0.8527(4) 0.37288(17) 0.0139(9) Uani 1 1 d . . . . .
C14 C 0.5057(5) 0.9570(5) 0.42431(19) 0.0217(10) Uani 1 1 d . . . . .
H14 H 0.5630 0.9325 0.4589 0.026 Uiso 1 1 calc R . . . .
C15 C 0.3488(5) 1.1189(5) 0.37553(19) 0.0204(10) Uani 1 1 d . . . . .
H15 H 0.2877 1.2084 0.3752 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3550(5) 1.0226(4) 0.32323(18) 0.0181(9) Uani 1 1 d . . . . .
H16A H 0.3036 1.0511 0.2884 0.022 Uiso 1 1 calc R . . . .
C17 C 0.6125(5) 0.3755(4) 0.25219(17) 0.0132(9) Uani 1 1 d . . . . .
C18 C 0.6615(5) 0.2221(4) 0.23928(18) 0.0164(9) Uani 1 1 d . . . . .
H18 H 0.7062 0.1707 0.2702 0.020 Uiso 1 1 calc R . . . .
C19 C 0.5830(5) 0.2227(5) 0.14186(18) 0.0176(9) Uani 1 1 d . . . . .
H19 H 0.5705 0.1725 0.1032 0.021 Uiso 1 1 calc R . . . .
C20 C 0.5344(5) 0.3758(5) 0.15340(18) 0.0203(9) Uani 1 1 d . . . . .
H20 H 0.4922 0.4275 0.1222 0.024 Uiso 1 1 calc R . . . .
C21 C 0.2323(5) 0.8117(4) 0.14388(17) 0.0128(9) Uani 1 1 d . . . . .
C22 C 0.0932(5) 0.8796(4) 0.10866(17) 0.0122(8) Uani 1 1 d . . . . .
C23 C 0.1176(5) 1.0419(4) 0.09816(16) 0.0119(8) Uani 1 1 d . . . . .
H23 H 0.2239 1.1066 0.1114 0.014 Uiso 1 1 calc R . . . .
C24 C -0.0136(5) 1.1080(4) 0.06838(17) 0.0107(8) Uani 1 1 d . . . . .
C25 C -0.1770(5) 1.0135(4) 0.05011(16) 0.0104(8) Uani 1 1 d . . . . .
H25 H -0.2669 1.0583 0.0308 0.013 Uiso 1 1 calc R . . . .
C26 C -0.2029(5) 0.8507(4) 0.06136(16) 0.0105(8) Uani 1 1 d . . . . .
C27 C -0.0675(5) 0.7836(4) 0.08895(16) 0.0115(8) Uani 1 1 d . . . . .
H27 H -0.0834 0.6739 0.0944 0.014 Uiso 1 1 calc R . . . .
C28 C 0.0229(5) 1.2826(4) 0.05380(16) 0.0118(8) Uani 1 1 d . . . . .
C29 C -0.3802(5) 0.7498(4) 0.04509(16) 0.0123(8) Uani 1 1 d . . . . .
C30 C 0.0821(6) 0.4343(5) 0.2159(2) 0.0365(12) Uani 1 1 d D . . . .
H30A H 0.1213 0.4304 0.1764 0.044 Uiso 1 1 calc R . . . .
H30B H -0.0403 0.4538 0.2135 0.044 Uiso 1 1 calc R . . . .
C31 C 0.0965(7) 0.2701(6) 0.2399(3) 0.0516(15) Uani 1 1 d . . . . .
H31A H 0.0243 0.1845 0.2144 0.077 Uiso 1 1 calc GR . . . .
H31B H 0.0568 0.2738 0.2789 0.077 Uiso 1 1 calc GR . . . .
H31C H 0.2173 0.2498 0.2415 0.077 Uiso 1 1 calc GR . . . .


_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 O10 2.639(3) . ?
Cd1 O11 2.278(3) . ?
Cd1 O16 2.302(2) . ?
Cd1 O17 2.260(3) . ?
Cd1 N5 2.384(3) . ?
Cd1 N6 2.433(3) . ?
Cd1 N8 2.373(3) . ?
Cd2 O10 2.327(3) 2_575 ?
Cd2 O12 2.212(2) 2_585 ?
Cd2 O13 2.185(3) . ?
Cd2 O14 2.352(2) 2_475 ?
Cd2 O15 2.429(3) 2_475 ?
Cd2 O15 2.391(2) 1_565 ?
Cd2 C29 2.739(3) 2_475 ?
O10 Cd2 2.328(3) 2_575 ?
O10 C21 1.271(4) . ?
O11 C21 1.253(4) . ?
O12 Cd2 2.212(2) 2_585 ?
O12 C28 1.267(4) . ?
O13 C28 1.242(5) . ?
O14 Cd2 2.352(2) 2_475 ?
O14 C29 1.247(5) . ?
O15 Cd2 2.391(2) 1_545 ?
O15 Cd2 2.429(3) 2_475 ?
O15 C29 1.282(4) . ?
O16 H16 0.860(9) . ?
O16 C30 1.417(5) . ?
O17 H17A 0.845(10) . ?
O17 H17B 0.841(10) . ?
N1 N2 1.354(5) . ?
N1 C1 1.337(5) . ?
N2 N3 1.321(4) . ?
N3 N4 1.336(5) . ?
N4 C1 1.348(5) . ?
N5 C10 1.338(5) . ?
N5 C11 1.349(5) . ?
N6 C13 1.333(5) . ?
N6 C16 1.338(5) . ?
N7 C14 1.326(5) . ?
N7 C15 1.332(6) . ?
N8 C17 1.344(5) . ?
N8 C20 1.332(5) . ?
N9 C18 1.328(5) . ?
N9 C19 1.333(5) . ?
C1 C2 1.471(6) . ?
C2 C3 1.389(5) . ?
C2 C7 1.393(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(5) . ?
C5 C6 1.398(5) . ?
C5 C8 1.484(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.398(5) . ?
C8 C12 1.389(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(6) . ?
C10 C13 1.498(5) . ?
C11 C12 1.385(6) . ?
C11 C17 1.487(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.375(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.493(6) . ?
C22 C23 1.391(5) . ?
C22 C27 1.397(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(5) . ?
C24 C25 1.403(5) . ?
C24 C28 1.523(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.400(5) . ?
C26 C27 1.383(5) . ?
C26 C29 1.504(5) . ?
C27 H27 0.9300 . ?
C29 Cd2 2.739(3) 2_475 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.541(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Cd1 O10 52.81(8) . . ?
O11 Cd1 O16 92.21(10) . . ?
O11 Cd1 N5 149.72(10) . . ?
O11 Cd1 N6 82.47(10) . . ?
O11 Cd1 N8 141.27(10) . . ?
O16 Cd1 O10 80.65(10) . . ?
O16 Cd1 N5 85.41(11) . . ?
O16 Cd1 N6 87.83(10) . . ?
O16 Cd1 N8 87.07(10) . . ?
O17 Cd1 O10 92.23(9) . . ?
O17 Cd1 O11 88.43(10) . . ?
O17 Cd1 O16 170.47(10) . . ?
O17 Cd1 N5 98.78(11) . . ?
O17 Cd1 N6 101.67(10) . . ?
O17 Cd1 N8 86.49(10) . . ?
N5 Cd1 O10 154.44(9) . . ?
N5 Cd1 N6 67.29(11) . . ?
N6 Cd1 O10 132.85(10) . . ?
N8 Cd1 O10 89.03(10) . . ?
N8 Cd1 N5 68.86(11) . . ?
N8 Cd1 N6 136.12(11) . . ?
O10 Cd2 O14 82.54(9) 2_575 2_475 ?
O10 Cd2 O15 88.35(9) 2_575 2_475 ?
O10 Cd2 O15 152.49(10) 2_575 1_565 ?
O10 Cd2 C29 83.65(9) 2_575 2_475 ?
O12 Cd2 O10 81.70(9) 2_585 2_575 ?
O12 Cd2 O14 154.31(10) 2_585 2_475 ?
O12 Cd2 O15 83.93(8) 2_585 1_565 ?
O12 Cd2 O15 104.49(9) 2_585 2_475 ?
O12 Cd2 C29 130.40(11) 2_585 2_475 ?
O13 Cd2 O10 118.86(10) . 2_575 ?
O13 Cd2 O12 111.39(9) . 2_585 ?
O13 Cd2 O14 93.99(10) . 2_475 ?
O13 Cd2 O15 88.24(10) . 1_565 ?
O13 Cd2 O15 137.11(9) . 2_475 ?
O13 Cd2 C29 117.19(10) . 2_475 ?
O14 Cd2 O15 54.84(9) 2_475 2_475 ?
O14 Cd2 O15 101.42(8) 2_475 1_565 ?
O14 Cd2 C29 26.99(10) 2_475 2_475 ?
O15 Cd2 O15 72.72(10) 1_565 2_475 ?
O15 Cd2 C29 88.04(10) 1_565 2_475 ?
O15 Cd2 C29 27.89(10) 2_475 2_475 ?
Cd2 O10 Cd1 142.94(11) 2_575 . ?
C21 O10 Cd1 83.3(2) . . ?
C21 O10 Cd2 123.8(2) . 2_575 ?
C21 O11 Cd1 100.5(2) . . ?
C28 O12 Cd2 124.7(2) . 2_585 ?
C28 O13 Cd2 151.6(3) . . ?
C29 O14 Cd2 94.1(2) . 2_475 ?
Cd2 O15 Cd2 107.28(10) 1_545 2_475 ?
C29 O15 Cd2 89.6(2) . 2_475 ?
C29 O15 Cd2 119.3(2) . 1_545 ?
Cd1 O16 H16 119.9(15) . . ?
C30 O16 Cd1 126.4(2) . . ?
C30 O16 H16 107.0(15) . . ?
Cd1 O17 H17A 113(2) . . ?
Cd1 O17 H17B 108(3) . . ?
H17A O17 H17B 109.1(17) . . ?
C1 N1 N2 104.8(3) . . ?
N3 N2 N1 109.2(3) . . ?
N2 N3 N4 109.7(3) . . ?
N3 N4 C1 105.0(3) . . ?
C10 N5 Cd1 121.6(2) . . ?
C10 N5 C11 119.0(3) . . ?
C11 N5 Cd1 119.2(3) . . ?
C13 N6 Cd1 119.0(2) . . ?
C13 N6 C16 117.7(3) . . ?
C16 N6 Cd1 123.3(3) . . ?
C14 N7 C15 115.3(3) . . ?
C17 N8 Cd1 118.6(2) . . ?
C20 N8 Cd1 123.4(3) . . ?
C20 N8 C17 117.9(3) . . ?
C18 N9 C19 116.6(3) . . ?
N1 C1 N4 111.3(4) . . ?
N1 C1 C2 126.4(4) . . ?
N4 C1 C2 122.3(4) . . ?
C3 C2 C1 122.8(4) . . ?
C3 C2 C7 118.3(4) . . ?
C7 C2 C1 119.0(4) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.7(4) . . ?
C4 C5 C8 123.0(4) . . ?
C6 C5 C8 119.3(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C5 121.9(3) . . ?
C12 C8 C5 121.2(3) . . ?
C12 C8 C9 116.9(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
N5 C10 C9 122.1(3) . . ?
N5 C10 C13 115.2(4) . . ?
C9 C10 C13 122.7(3) . . ?
N5 C11 C12 121.3(4) . . ?
N5 C11 C17 115.5(4) . . ?
C12 C11 C17 123.2(3) . . ?
C8 C12 H12 119.5 . . ?
C11 C12 C8 120.9(4) . . ?
C11 C12 H12 119.5 . . ?
N6 C13 C10 116.8(3) . . ?
N6 C13 C14 119.9(4) . . ?
C14 C13 C10 123.3(4) . . ?
N7 C14 C13 123.4(4) . . ?
N7 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N7 C15 H15 118.5 . . ?
N7 C15 C16 123.0(4) . . ?
C16 C15 H15 118.5 . . ?
N6 C16 C15 120.7(4) . . ?
N6 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
N8 C17 C11 117.6(3) . . ?
N8 C17 C18 119.3(4) . . ?
C18 C17 C11 123.1(4) . . ?
N9 C18 C17 123.1(4) . . ?
N9 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
N9 C19 H19 119.3 . . ?
N9 C19 C20 121.5(4) . . ?
C20 C19 H19 119.3 . . ?
N8 C20 C19 121.5(4) . . ?
N8 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
O10 C21 C22 119.6(3) . . ?
O11 C21 O10 122.4(4) . . ?
O11 C21 C22 118.0(3) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 C27 119.2(4) . . ?
C27 C22 C21 120.4(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 C28 119.3(3) . . ?
C25 C24 C28 120.5(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C29 120.0(4) . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 C29 119.8(3) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
O12 C28 C24 115.3(3) . . ?
O13 C28 O12 125.7(3) . . ?
O13 C28 C24 119.0(3) . . ?
O14 C29 Cd2 58.93(18) . 2_475 ?
O14 C29 O15 121.2(3) . . ?
O14 C29 C26 120.2(3) . . ?
O15 C29 Cd2 62.47(18) . 2_475 ?
O15 C29 C26 118.5(3) . . ?
C26 C29 Cd2 173.6(2) . 2_475 ?
O16 C30 H30A 109.5 . . ?
O16 C30 H30B 109.5 . . ?
O16 C30 C31 110.5(4) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O10 C21 O11 9.3(3) . . . . ?
Cd1 O10 C21 C22 -169.1(3) . . . . ?
Cd1 O11 C21 O10 -10.9(3) . . . . ?
Cd1 O11 C21 C22 167.6(2) . . . . ?
Cd1 O16 C30 C31 108.1(4) . . . . ?
Cd1 N5 C10 C9 176.4(3) . . . . ?
Cd1 N5 C10 C13 -0.9(4) . . . . ?
Cd1 N5 C11 C12 -175.6(3) . . . . ?
Cd1 N5 C11 C17 4.0(4) . . . . ?
Cd1 N6 C13 C10 -4.3(4) . . . . ?
Cd1 N6 C13 C14 178.4(2) . . . . ?
Cd1 N6 C16 C15 178.6(2) . . . . ?
Cd1 N8 C17 C11 -3.4(4) . . . . ?
Cd1 N8 C17 C18 176.2(2) . . . . ?
Cd1 N8 C20 C19 -175.6(3) . . . . ?
Cd2 O10 C21 O11 -143.4(3) 2_575 . . . ?
Cd2 O10 C21 C22 38.2(4) 2_575 . . . ?
Cd2 O12 C28 O13 -12.1(5) 2_585 . . . ?
Cd2 O12 C28 C24 169.3(2) 2_585 . . . ?
Cd2 O13 C28 O12 89.7(6) . . . . ?
Cd2 O13 C28 C24 -91.7(5) . . . . ?
Cd2 O14 C29 O15 4.7(4) 2_475 . . . ?
Cd2 O14 C29 C26 -172.6(3) 2_475 . . . ?
Cd2 O15 C29 Cd2 109.7(2) 1_545 . . 2_475 ?
Cd2 O15 C29 O14 -4.6(4) 2_475 . . . ?
Cd2 O15 C29 O14 105.1(3) 1_545 . . . ?
Cd2 O15 C29 C26 172.8(3) 2_475 . . . ?
Cd2 O15 C29 C26 -77.5(4) 1_545 . . . ?
O10 C21 C22 C23 -137.0(3) . . . . ?
O10 C21 C22 C27 47.0(5) . . . . ?
O11 C21 C22 C23 44.6(5) . . . . ?
O11 C21 C22 C27 -131.5(3) . . . . ?
N1 N2 N3 N4 -0.5(4) . . . . ?
N1 C1 C2 C3 -12.9(6) . . . . ?
N1 C1 C2 C7 167.0(3) . . . . ?
N2 N1 C1 N4 -1.1(4) . . . . ?
N2 N1 C1 C2 -179.7(3) . . . . ?
N2 N3 N4 C1 -0.1(4) . . . . ?
N3 N4 C1 N1 0.8(4) . . . . ?
N3 N4 C1 C2 179.4(3) . . . . ?
N4 C1 C2 C3 168.6(3) . . . . ?
N4 C1 C2 C7 -11.4(5) . . . . ?
N5 C10 C13 N6 3.4(4) . . . . ?
N5 C10 C13 C14 -179.4(3) . . . . ?
N5 C11 C12 C8 -0.5(5) . . . . ?
N5 C11 C17 N8 -0.4(5) . . . . ?
N5 C11 C17 C18 180.0(3) . . . . ?
N6 C13 C14 N7 3.3(5) . . . . ?
N7 C15 C16 N6 3.1(5) . . . . ?
N8 C17 C18 N9 0.3(5) . . . . ?
N9 C19 C20 N8 -1.3(5) . . . . ?
C1 N1 N2 N3 1.0(4) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C1 C2 C7 C6 179.2(3) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C2 C7 C6 -0.9(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C3 C4 C5 C8 179.9(3) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C4 C5 C8 C9 17.8(5) . . . . ?
C4 C5 C8 C12 -162.3(3) . . . . ?
C5 C6 C7 C2 0.1(6) . . . . ?
C5 C8 C9 C10 -179.7(3) . . . . ?
C5 C8 C12 C11 -179.3(3) . . . . ?
C6 C5 C8 C9 -162.3(3) . . . . ?
C6 C5 C8 C12 17.6(5) . . . . ?
C7 C2 C3 C4 1.2(5) . . . . ?
C8 C5 C6 C7 -179.5(3) . . . . ?
C8 C9 C10 N5 -1.5(5) . . . . ?
C8 C9 C10 C13 175.6(3) . . . . ?
C9 C8 C12 C11 0.5(5) . . . . ?
C9 C10 C13 N6 -173.9(3) . . . . ?
C9 C10 C13 C14 3.3(5) . . . . ?
C10 N5 C11 C12 -0.6(5) . . . . ?
C10 N5 C11 C17 179.0(3) . . . . ?
C10 C13 C14 N7 -173.8(3) . . . . ?
C11 N5 C10 C9 1.5(5) . . . . ?
C11 N5 C10 C13 -175.8(3) . . . . ?
C11 C17 C18 N9 180.0(3) . . . . ?
C12 C8 C9 C10 0.4(5) . . . . ?
C12 C11 C17 N8 179.2(3) . . . . ?
C12 C11 C17 C18 -0.4(5) . . . . ?
C13 N6 C16 C15 -0.5(5) . . . . ?
C14 N7 C15 C16 -2.3(5) . . . . ?
C15 N7 C14 C13 -0.8(5) . . . . ?
C16 N6 C13 C10 174.9(3) . . . . ?
C16 N6 C13 C14 -2.4(5) . . . . ?
C17 N8 C20 C19 1.7(5) . . . . ?
C17 C11 C12 C8 179.9(3) . . . . ?
C18 N9 C19 C20 0.4(5) . . . . ?
C19 N9 C18 C17 0.1(5) . . . . ?
C20 N8 C17 C11 179.2(3) . . . . ?
C20 N8 C17 C18 -1.2(5) . . . . ?
C21 C22 C23 C24 -176.6(3) . . . . ?
C21 C22 C27 C26 173.7(3) . . . . ?
C22 C23 C24 C25 2.4(5) . . . . ?
C22 C23 C24 C28 -175.6(3) . . . . ?
C23 C22 C27 C26 -2.4(5) . . . . ?
C23 C24 C25 C26 -1.5(5) . . . . ?
C23 C24 C28 O12 14.3(5) . . . . ?
C23 C24 C28 O13 -164.4(3) . . . . ?
C24 C25 C26 C27 -1.4(5) . . . . ?
C24 C25 C26 C29 176.7(3) . . . . ?
C25 C24 C28 O12 -163.7(3) . . . . ?
C25 C24 C28 O13 17.6(5) . . . . ?
C25 C26 C27 C22 3.4(5) . . . . ?
C25 C26 C29 O14 -12.2(5) . . . . ?
C25 C26 C29 O15 170.4(3) . . . . ?
C27 C22 C23 C24 -0.5(5) . . . . ?
C27 C26 C29 O14 166.0(3) . . . . ?
C27 C26 C29 O15 -11.4(5) . . . . ?
C28 C24 C25 C26 176.5(3) . . . . ?
C29 C26 C27 C22 -174.7(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2017-06-12
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.876

####################################################################### 
# 
# 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_n190114b
_database_code_depnum_ccdc_archive 'CCDC 2053679'
loop_
_audit_author_name
_audit_author_address
'En-Cui Yang'
;Tianjin Normal University
China
;
_audit_update_record             
;
2021-01-04 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24.50 H19 Cd N9 O5.50'
_chemical_formula_weight         639.89

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

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

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

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

_cell_length_a                   28.303(4)
_cell_length_b                   11.5779(17)
_cell_length_c                   18.807(3)
_cell_angle_alpha                90
_cell_angle_beta                 128.062(2)
_cell_angle_gamma                90
_cell_volume                     4852.2(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4668
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.30

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_F_000             2568
_exptl_transmission_factor_min   0.816
_exptl_transmission_factor_max   0.846
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.961
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15611
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.828
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5036
_reflns_number_gt                4097
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0325P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5036
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.10033(2) 0.83833(2) 0.10478(2) 0.02746(7) Uani 1 1 d . . . . .
O1 O 0.05125(8) 0.82955(15) 0.17702(13) 0.0392(4) Uani 1 1 d . . . . .
O2 O 0.05796(7) 0.99519(15) 0.12631(12) 0.0383(4) Uani 1 1 d . . . . .
O3 O -0.00182(7) 0.80859(15) -0.02455(12) 0.0390(4) Uani 1 1 d . . . . .
H3A H -0.0178 0.8731 -0.0496 0.059 Uiso 1 1 d R U . . .
H3B H -0.0249 0.7745 -0.0168 0.059 Uiso 1 1 d R U . . .
O4 O 0.02026(10) 1.36127(18) 0.21540(16) 0.0602(6) Uani 1 1 d . . . . .
H4 H 0.0225 1.4306 0.2260 0.090 Uiso 0.5 1 d R U P . .
O5 O 0.10988(16) 0.6819(2) 0.3312(2) 0.1130(12) Uani 1 1 d . . . . .
H5A H 0.1377 0.7064 0.3840 0.170 Uiso 1 1 d R U . . .
H5B H 0.1005 0.7368 0.2946 0.170 Uiso 1 1 d R U . . .
O6 O 1.0135(3) 0.5830(4) 0.2351(4) 0.0922(18) Uani 0.5 1 d . . P . .
H6A H 0.9832 0.5552 0.1855 0.138 Uiso 0.5 1 d R U P . .
H6B H 1.0000 0.6357 0.2500 0.138 Uiso 1 2 d R U P . .
N1 N 0.09589(8) 0.63285(17) 0.08867(13) 0.0287(5) Uani 1 1 d . . . . .
N2 N 0.12135(7) 0.78009(17) 0.00630(13) 0.0254(4) Uani 1 1 d . . . . .
N3 N 0.13295(8) 0.99982(17) 0.06052(13) 0.0296(5) Uani 1 1 d . . . . .
N4 N 0.23129(9) 0.53032(19) -0.34964(15) 0.0394(5) Uani 1 1 d . . . . .
N5 N 0.26741(9) 0.5369(2) -0.37449(15) 0.0401(5) Uani 1 1 d . . . . .
N6 N 0.31548(9) 0.5947(2) -0.31448(15) 0.0391(5) Uani 1 1 d . . . . .
N7 N 0.31238(8) 0.63035(19) -0.24902(14) 0.0332(5) Uani 1 1 d . . . . .
N8 N 0.06705(9) 0.40365(18) 0.03555(15) 0.0385(5) Uani 1 1 d . . . . .
N9 N 0.16161(12) 1.17777(19) -0.00534(19) 0.0504(6) Uani 1 1 d . . . . .
C1 C 0.07778(10) 0.5626(2) 0.12356(18) 0.0364(6) Uani 1 1 d . . . . .
H1 H 0.0741 0.5911 0.1662 0.044 Uiso 1 1 calc R U . . .
C2 C 0.06434(11) 0.4481(2) 0.09777(19) 0.0389(6) Uani 1 1 d . . . . .
H2 H 0.0530 0.4009 0.1250 0.047 Uiso 1 1 calc R U . . .
C3 C 0.08477(10) 0.4745(2) 0.00031(18) 0.0369(6) Uani 1 1 d . . . . .
H3 H 0.0866 0.4463 -0.0443 0.044 Uiso 1 1 calc R U . . .
C4 C 0.10065(9) 0.5887(2) 0.02747(16) 0.0264(5) Uani 1 1 d . . . . .
C5 C 0.12246(9) 0.66714(19) -0.00923(16) 0.0260(5) Uani 1 1 d . . . . .
C6 C 0.14401(10) 0.6281(2) -0.05432(16) 0.0294(5) Uani 1 1 d . . . . .
H6 H 0.1454 0.5493 -0.0625 0.035 Uiso 1 1 calc R U . . .
C7 C 0.16361(9) 0.7065(2) -0.08733(16) 0.0268(5) Uani 1 1 d . . . . .
C8 C 0.16006(10) 0.8233(2) -0.07279(17) 0.0287(5) Uani 1 1 d . . . . .
H8 H 0.1711 0.8792 -0.0956 0.034 Uiso 1 1 calc R U . . .
C9 C 0.14019(9) 0.85636(19) -0.02467(16) 0.0256(5) Uani 1 1 d . . . . .
C10 C 0.14195(9) 0.9790(2) -0.00028(16) 0.0276(5) Uani 1 1 d . . . . .
C11 C 0.15474(13) 1.0698(2) -0.0342(2) 0.0464(7) Uani 1 1 d . . . . .
H11 H 0.1586 1.0544 -0.0789 0.056 Uiso 1 1 calc R U . . .
C12 C 0.15617(12) 1.1956(2) 0.0588(2) 0.0427(7) Uani 1 1 d . . . . .
H12 H 0.1632 1.2692 0.0833 0.051 Uiso 1 1 calc R U . . .
C13 C 0.14039(10) 1.1079(2) 0.09040(18) 0.0361(6) Uani 1 1 d . . . . .
H13 H 0.1349 1.1244 0.1332 0.043 Uiso 1 1 calc R U . . .
C14 C 0.18845(10) 0.6718(2) -0.13453(16) 0.0274(5) Uani 1 1 d . . . . .
C15 C 0.18641(10) 0.5593(2) -0.16133(18) 0.0361(6) Uani 1 1 d . . . . .
H15 H 0.1690 0.5021 -0.1496 0.043 Uiso 1 1 calc R U . . .
C16 C 0.20994(10) 0.5304(2) -0.20548(18) 0.0363(6) Uani 1 1 d . . . . .
H16 H 0.2079 0.4544 -0.2232 0.044 Uiso 1 1 calc R U . . .
C17 C 0.23655(9) 0.6137(2) -0.22358(16) 0.0281(5) Uani 1 1 d . . . . .
C18 C 0.24015(10) 0.7257(2) -0.19470(17) 0.0340(6) Uani 1 1 d . . . . .
H18 H 0.2585 0.7826 -0.2051 0.041 Uiso 1 1 calc R U . . .
C19 C 0.21677(11) 0.7539(2) -0.15054(19) 0.0374(6) Uani 1 1 d . . . . .
H19 H 0.2200 0.8294 -0.1311 0.045 Uiso 1 1 calc R U . . .
C20 C 0.26001(9) 0.5888(2) -0.27310(16) 0.0285(5) Uani 1 1 d . . . . .
C21 C 0.04501(10) 0.9367(2) 0.16900(17) 0.0315(6) Uani 1 1 d . . . . .
C22 C 0.0000 0.9403(3) 0.2500 0.0307(8) Uani 1 2 d S T P . .
H22 H 0.0000 0.8600 0.2500 0.037 Uiso 1 2 calc R U P . .
C23 C 0.02164(9) 1.0002(2) 0.21110(16) 0.0288(5) Uani 1 1 d . . . . .
C24 C 0.02196(10) 1.1203(2) 0.21236(16) 0.0306(6) Uani 1 1 d . . . . .
H24 H 0.0371 1.1606 0.1876 0.037 Uiso 1 1 calc R U . . .
C25 C 0.0000 1.1805(3) 0.2500 0.0288(8) Uani 1 2 d S T P . .
C26 C 0.0000 1.3090(3) 0.2500 0.0452(10) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N7 2.309(2) 7_565 ?
Cd1 O2 2.3451(17) . ?
Cd1 N2 2.3656(19) . ?
Cd1 N1 2.392(2) . ?
Cd1 O3 2.3923(17) . ?
Cd1 N3 2.447(2) . ?
Cd1 O1 2.4726(18) . ?
O1 C21 1.249(3) . ?
O2 C21 1.265(3) . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8499 . ?
O4 C26 1.256(3) . ?
O4 H4 0.8200 . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8500 . ?
O6 O6 1.196(9) 2_755 ?
O6 H6A 0.8505 . ?
O6 H6B 0.8533 . ?
N1 C1 1.330(3) . ?
N1 C4 1.340(3) . ?
N2 C9 1.337(3) . ?
N2 C5 1.345(3) . ?
N3 C13 1.334(3) . ?
N3 C10 1.337(3) . ?
N4 C20 1.322(3) . ?
N4 N5 1.363(3) . ?
N5 N6 1.296(3) . ?
N6 N7 1.351(3) . ?
N7 C20 1.344(3) . ?
N7 Cd1 2.309(2) 7_565 ?
N8 C2 1.323(3) . ?
N8 C3 1.332(3) . ?
N9 C12 1.323(4) . ?
N9 C11 1.328(3) . ?
C1 C2 1.381(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.485(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.393(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(3) . ?
C7 C14 1.488(3) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.484(3) . ?
C10 C11 1.389(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.385(3) . ?
C14 C19 1.391(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(3) . ?
C17 C20 1.467(3) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C23 1.501(3) . ?
C22 C23 1.394(3) . ?
C22 C23 1.394(3) 2 ?
C22 H22 0.9300 . ?
C23 C24 1.391(3) . ?
C24 C25 1.384(3) . ?
C24 H24 0.9300 . ?
C25 C24 1.384(3) 2 ?
C25 C26 1.489(5) . ?
C26 O4 1.256(3) 2 ?

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
N7 Cd1 O2 88.06(7) 7_565 . ?
N7 Cd1 N2 111.18(7) 7_565 . ?
O2 Cd1 N2 139.30(6) . . ?
N7 Cd1 N1 103.87(7) 7_565 . ?
O2 Cd1 N1 143.09(6) . . ?
N2 Cd1 N1 68.67(7) . . ?
N7 Cd1 O3 164.64(7) 7_565 . ?
O2 Cd1 O3 82.00(6) . . ?
N2 Cd1 O3 83.84(6) . . ?
N1 Cd1 O3 77.98(6) . . ?
N7 Cd1 N3 85.69(7) 7_565 . ?
O2 Cd1 N3 78.90(6) . . ?
N2 Cd1 N3 67.78(6) . . ?
N1 Cd1 N3 135.91(7) . . ?
O3 Cd1 N3 103.72(6) . . ?
N7 Cd1 O1 85.27(7) 7_565 . ?
O2 Cd1 O1 54.30(6) . . ?
N2 Cd1 O1 156.36(6) . . ?
N1 Cd1 O1 91.44(6) . . ?
O3 Cd1 O1 79.42(6) . . ?
N3 Cd1 O1 132.53(6) . . ?
C21 O1 Cd1 88.75(14) . . ?
C21 O2 Cd1 94.24(15) . . ?
Cd1 O3 H3A 109.5 . . ?
Cd1 O3 H3B 117.9 . . ?
H3A O3 H3B 107.4 . . ?
C26 O4 H4 109.7 . . ?
H5A O5 H5B 107.4 . . ?
O6 O6 H6A 90.5 2_755 . ?
O6 O6 H6B 45.6 2_755 . ?
H6A O6 H6B 106.1 . . ?
C1 N1 C4 117.6(2) . . ?
C1 N1 Cd1 123.51(17) . . ?
C4 N1 Cd1 117.56(15) . . ?
C9 N2 C5 118.6(2) . . ?
C9 N2 Cd1 120.88(15) . . ?
C5 N2 Cd1 119.88(15) . . ?
C13 N3 C10 117.7(2) . . ?
C13 N3 Cd1 124.60(17) . . ?
C10 N3 Cd1 117.63(16) . . ?
C20 N4 N5 104.89(19) . . ?
N6 N5 N4 109.7(2) . . ?
N5 N6 N7 109.16(19) . . ?
C20 N7 N6 105.1(2) . . ?
C20 N7 Cd1 127.66(17) . 7_565 ?
N6 N7 Cd1 119.66(14) . 7_565 ?
C2 N8 C3 116.4(2) . . ?
C12 N9 C11 116.7(3) . . ?
N1 C1 C2 121.3(2) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
N8 C2 C1 122.0(2) . . ?
N8 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
N8 C3 C4 122.6(2) . . ?
N8 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
N1 C4 C3 119.9(2) . . ?
N1 C4 C5 117.2(2) . . ?
C3 C4 C5 123.0(2) . . ?
N2 C5 C6 121.8(2) . . ?
N2 C5 C4 114.9(2) . . ?
C6 C5 C4 123.3(2) . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 116.6(2) . . ?
C6 C7 C14 123.7(2) . . ?
C8 C7 C14 119.7(2) . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
N2 C9 C8 122.4(2) . . ?
N2 C9 C10 116.4(2) . . ?
C8 C9 C10 121.2(2) . . ?
N3 C10 C11 119.8(2) . . ?
N3 C10 C9 116.7(2) . . ?
C11 C10 C9 123.4(2) . . ?
N9 C11 C10 122.6(3) . . ?
N9 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
N9 C12 C13 121.8(3) . . ?
N9 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
N3 C13 C12 121.1(3) . . ?
N3 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C19 117.7(2) . . ?
C15 C14 C7 122.8(2) . . ?
C19 C14 C7 119.5(2) . . ?
C14 C15 C16 121.1(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.3(2) . . ?
C18 C17 C20 118.7(2) . . ?
C16 C17 C20 123.0(2) . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 121.5(2) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
N4 C20 N7 111.1(2) . . ?
N4 C20 C17 125.2(2) . . ?
N7 C20 C17 123.5(2) . . ?
O1 C21 O2 122.3(2) . . ?
O1 C21 C23 119.9(2) . . ?
O2 C21 C23 117.8(2) . . ?
C23 C22 C23 120.4(3) . 2 ?
C23 C22 H22 119.8 . . ?
C23 C22 H22 119.8 2 . ?
C24 C23 C22 119.2(2) . . ?
C24 C23 C21 119.9(2) . . ?
C22 C23 C21 120.8(2) . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C24 119.6(3) 2 . ?
C24 C25 C26 120.23(16) 2 . ?
C24 C25 C26 120.22(16) . . ?
O4 C26 O4 122.4(4) 2 . ?
O4 C26 C25 118.78(19) 2 . ?
O4 C26 C25 118.78(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 N4 N5 N6 1.1(3) . . . . ?
N4 N5 N6 N7 -1.3(3) . . . . ?
N5 N6 N7 C20 0.9(3) . . . . ?
N5 N6 N7 Cd1 152.86(17) . . . 7_565 ?
C4 N1 C1 C2 0.0(3) . . . . ?
Cd1 N1 C1 C2 166.71(18) . . . . ?
C3 N8 C2 C1 1.5(4) . . . . ?
N1 C1 C2 N8 -2.0(4) . . . . ?
C2 N8 C3 C4 1.0(4) . . . . ?
C1 N1 C4 C3 2.3(3) . . . . ?
Cd1 N1 C4 C3 -165.17(17) . . . . ?
C1 N1 C4 C5 -178.42(19) . . . . ?
Cd1 N1 C4 C5 14.1(2) . . . . ?
N8 C3 C4 N1 -2.9(4) . . . . ?
N8 C3 C4 C5 177.8(2) . . . . ?
C9 N2 C5 C6 1.7(3) . . . . ?
Cd1 N2 C5 C6 -169.31(17) . . . . ?
C9 N2 C5 C4 -179.92(19) . . . . ?
Cd1 N2 C5 C4 9.1(2) . . . . ?
N1 C4 C5 N2 -15.3(3) . . . . ?
C3 C4 C5 N2 163.9(2) . . . . ?
N1 C4 C5 C6 163.1(2) . . . . ?
C3 C4 C5 C6 -17.7(3) . . . . ?
N2 C5 C6 C7 -1.9(3) . . . . ?
C4 C5 C6 C7 179.8(2) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C5 C6 C7 C14 178.7(2) . . . . ?
C6 C7 C8 C9 2.5(3) . . . . ?
C14 C7 C8 C9 -176.4(2) . . . . ?
C5 N2 C9 C8 0.7(3) . . . . ?
Cd1 N2 C9 C8 171.63(17) . . . . ?
C5 N2 C9 C10 -175.95(19) . . . . ?
Cd1 N2 C9 C10 -5.1(3) . . . . ?
C7 C8 C9 N2 -2.9(3) . . . . ?
C7 C8 C9 C10 173.6(2) . . . . ?
C13 N3 C10 C11 -4.0(3) . . . . ?
Cd1 N3 C10 C11 173.71(18) . . . . ?
C13 N3 C10 C9 173.28(19) . . . . ?
Cd1 N3 C10 C9 -9.0(2) . . . . ?
N2 C9 C10 N3 9.3(3) . . . . ?
C8 C9 C10 N3 -167.4(2) . . . . ?
N2 C9 C10 C11 -173.5(2) . . . . ?
C8 C9 C10 C11 9.8(4) . . . . ?
C12 N9 C11 C10 0.5(4) . . . . ?
N3 C10 C11 N9 3.6(4) . . . . ?
C9 C10 C11 N9 -173.6(2) . . . . ?
C11 N9 C12 C13 -4.0(4) . . . . ?
C10 N3 C13 C12 0.7(3) . . . . ?
Cd1 N3 C13 C12 -176.83(18) . . . . ?
N9 C12 C13 N3 3.5(4) . . . . ?
C6 C7 C14 C15 9.5(4) . . . . ?
C8 C7 C14 C15 -171.6(2) . . . . ?
C6 C7 C14 C19 -168.4(2) . . . . ?
C8 C7 C14 C19 10.4(3) . . . . ?
C19 C14 C15 C16 -2.2(4) . . . . ?
C7 C14 C15 C16 179.8(2) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C16 C17 C18 1.4(4) . . . . ?
C15 C16 C17 C20 -177.6(2) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C20 C17 C18 C19 177.8(2) . . . . ?
C17 C18 C19 C14 -0.7(4) . . . . ?
C15 C14 C19 C18 2.4(4) . . . . ?
C7 C14 C19 C18 -179.6(2) . . . . ?
N5 N4 C20 N7 -0.5(3) . . . . ?
N5 N4 C20 C17 175.0(2) . . . . ?
N6 N7 C20 N4 -0.2(3) . . . . ?
Cd1 N7 C20 N4 -149.13(18) 7_565 . . . ?
N6 N7 C20 C17 -175.8(2) . . . . ?
Cd1 N7 C20 C17 35.3(3) 7_565 . . . ?
C18 C17 C20 N4 -131.6(3) . . . . ?
C16 C17 C20 N4 47.3(4) . . . . ?
C18 C17 C20 N7 43.3(3) . . . . ?
C16 C17 C20 N7 -137.7(3) . . . . ?
Cd1 O1 C21 O2 6.6(2) . . . . ?
Cd1 O1 C21 C23 -173.19(19) . . . . ?
Cd1 O2 C21 O1 -7.0(2) . . . . ?
Cd1 O2 C21 C23 172.82(17) . . . . ?
C23 C22 C23 C24 0.65(15) 2 . . . ?
C23 C22 C23 C21 -180.0(2) 2 . . . ?
O1 C21 C23 C24 171.7(2) . . . . ?
O2 C21 C23 C24 -8.1(3) . . . . ?
O1 C21 C23 C22 -7.7(3) . . . . ?
O2 C21 C23 C22 172.52(18) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C21 C23 C24 C25 179.30(18) . . . . ?
C23 C24 C25 C24 0.67(16) . . . 2 ?
C23 C24 C25 C26 -179.33(16) . . . . ?
C24 C25 C26 O4 -0.05(16) 2 . . 2 ?
C24 C25 C26 O4 179.95(16) . . . 2 ?
C24 C25 C26 O4 179.95(16) 2 . . . ?
C24 C25 C26 O4 -0.05(16) . . . . ?

_refine_diff_density_max         0.532
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_N190428D
_database_code_depnum_ccdc_archive 'CCDC 2053678'
loop_
_audit_author_name
_audit_author_address
'En-Cui Yang'
;Tianjin Normal University
China
;
_audit_update_record             
;
2021-01-04 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H38.50 Cd2 Cl0.50 N18 O11'
_chemical_formula_weight         1298.00

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

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

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

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

_cell_length_a                   12.7084(18)
_cell_length_b                   14.097(2)
_cell_length_c                   14.426(2)
_cell_angle_alpha                82.747(3)
_cell_angle_beta                 83.256(3)
_cell_angle_gamma                75.061(2)
_cell_volume                     2467.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9578
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.56

_exptl_crystal_description       block
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             1302
_exptl_transmission_factor_min   0.815
_exptl_transmission_factor_max   0.844
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.972
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16008
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.665
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10153
_reflns_number_gt                8507
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+4.4049P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10153
_refine_ls_number_parameters     727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.52292(2) 0.59403(2) 0.08274(2) 0.03559(9) Uani 1 1 d . . . . .
Cd2 Cd 0.73262(2) -0.10257(2) 0.39818(2) 0.03554(9) Uani 1 1 d . . . . .
Cl1 Cl 0.0000 0.0000 0.0000 0.0436(3) Uani 1 2 d S . P . .
O1 O 0.5865(2) 0.43386(19) 0.1557(2) 0.0433(7) Uani 1 1 d . . . . .
O2 O 0.4350(2) 0.46089(18) 0.08541(18) 0.0376(6) Uani 1 1 d . . . . .
O3 O 0.7063(2) 0.0967(2) 0.3402(2) 0.0499(8) Uani 1 1 d . . . . .
O4 O 0.5848(2) 0.00701(19) 0.3592(2) 0.0459(7) Uani 1 1 d . . . . .
O5 O 0.1966(2) 0.1516(2) 0.3141(2) 0.0495(7) Uani 1 1 d . . . . .
O6 O 0.1591(2) 0.2882(2) 0.2156(2) 0.0497(7) Uani 1 1 d . . . . .
H6 H 0.1032 0.2708 0.2120 0.075 Uiso 1 1 d R U . . .
O7 O 0.7173(2) -0.0187(2) 0.5383(2) 0.0472(7) Uani 1 1 d . . . . .
H7A H 0.7544 0.0242 0.5262 0.071 Uiso 1 1 d R U . . .
H7B H 0.7413 -0.0560 0.5860 0.071 Uiso 1 1 d R U . . .
O8 O 0.0538(3) 0.0752(3) 0.1097(3) 0.0748(11) Uani 1 1 d . . . . .
H8A H 0.0669 0.0845 0.0508 0.112 Uiso 1 1 d R U . . .
H8B H -0.0034 0.1186 0.1254 0.112 Uiso 1 1 d R U . . .
O9 O 0.3416(4) 0.5607(4) 0.6525(4) 0.1046(16) Uani 1 1 d . . . . .
H9A H 0.3820 0.5964 0.6236 0.157 Uiso 1 1 d R U . . .
H9B H 0.2955 0.5579 0.6156 0.157 Uiso 1 1 d R U . . .
O10 O 0.9755(4) 0.2576(5) 0.1942(3) 0.1096(18) Uani 1 1 d . . . . .
H10A H 0.9349 0.2239 0.2262 0.164 Uiso 1 1 d R U . . .
H10B H 0.9277 0.3274 0.1837 0.164 Uiso 1 1 d R U . . .
O11 O 0.8077(3) 0.2536(4) 0.3291(3) 0.0891(14) Uani 1 1 d . . . . .
H11A H 0.7750 0.2076 0.3333 0.134 Uiso 1 1 d R U . . .
H11B H 0.7630 0.3027 0.3522 0.134 Uiso 1 1 d R U . . .
N1 N 0.3543(3) 0.6949(2) 0.0270(2) 0.0355(7) Uani 1 1 d . . . . .
N2 N 0.1664(4) 0.8244(5) -0.0268(5) 0.124(3) Uani 1 1 d . . . . .
N3 N 0.5484(2) 0.7423(2) 0.0067(2) 0.0284(6) Uani 1 1 d . . . . .
N4 N 0.7089(3) 0.5999(2) 0.0794(2) 0.0389(7) Uani 1 1 d . . . . .
N5 N 0.9274(3) 0.6049(3) 0.0471(3) 0.0565(10) Uani 1 1 d . . . . .
N6 N 0.7012(3) 1.3166(3) -0.3329(3) 0.0559(10) Uani 1 1 d . . . . .
H6B H 0.7516 1.2754 -0.3628 0.084 Uiso 0.5 1 d R U P . .
N7 N 0.6778(3) 1.4157(3) -0.3456(3) 0.0535(10) Uani 1 1 d . . . . .
N8 N 0.5973(3) 1.4525(3) -0.2852(3) 0.0537(10) Uani 1 1 d . . . . .
N9 N 0.5641(3) 1.3777(2) -0.2322(2) 0.0447(8) Uani 1 1 d . . . . .
N10 N 0.6111(2) -0.2036(2) 0.4611(2) 0.0323(6) Uani 1 1 d . . . . .
N11 N 0.4816(3) -0.3331(3) 0.5239(3) 0.0504(9) Uani 1 1 d . . . . .
N12 N 0.8235(2) -0.2450(2) 0.4876(2) 0.0306(6) Uani 1 1 d . . . . .
N13 N 0.9195(3) -0.1079(2) 0.3999(2) 0.0412(8) Uani 1 1 d . . . . .
N14 N 1.1263(3) -0.0964(3) 0.4337(3) 0.0525(10) Uani 1 1 d . . . . .
N15 N 1.2197(3) -0.8535(3) 0.7567(2) 0.0452(8) Uani 1 1 d . . . . .
N16 N 1.2322(3) -0.9313(3) 0.8228(3) 0.0562(10) Uani 1 1 d . . . . .
N17 N 1.1542(4) -0.9124(3) 0.8890(3) 0.0767(15) Uani 1 1 d . . . . .
N18 N 1.0872(4) -0.8223(3) 0.8697(3) 0.0739(15) Uani 1 1 d . . . . .
C1 C 0.2596(3) 0.6711(3) 0.0404(3) 0.0475(10) Uani 1 1 d . . . . .
H1 H 0.2566 0.6087 0.0687 0.057 Uiso 1 1 calc R U . . .
C2 C 0.1655(4) 0.7363(5) 0.0138(4) 0.0746(18) Uani 1 1 d . . . . .
H2 H 0.0998 0.7175 0.0248 0.090 Uiso 1 1 calc R U . . .
C3 C 0.2617(4) 0.8476(4) -0.0414(5) 0.092(2) Uani 1 1 d . . . . .
H3 H 0.2643 0.9094 -0.0716 0.110 Uiso 1 1 calc R U . . .
C4 C 0.3570(3) 0.7845(3) -0.0141(3) 0.0377(8) Uani 1 1 d . . . . .
C5 C 0.4639(3) 0.8098(2) -0.0284(2) 0.0307(7) Uani 1 1 d . . . . .
C6 C 0.4775(3) 0.8974(3) -0.0780(3) 0.0335(8) Uani 1 1 d . . . . .
H6A H 0.4183 0.9420 -0.1040 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5790(3) 0.9185(3) -0.0887(2) 0.0331(8) Uani 1 1 d . . . . .
C8 C 0.6653(3) 0.8486(3) -0.0499(3) 0.0342(8) Uani 1 1 d . . . . .
H8 H 0.7343 0.8609 -0.0544 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6477(3) 0.7603(3) -0.0045(2) 0.0305(7) Uani 1 1 d . . . . .
C10 C 0.7374(3) 0.6789(3) 0.0318(3) 0.0330(8) Uani 1 1 d . . . . .
C11 C 0.8474(3) 0.6792(3) 0.0169(3) 0.0470(10) Uani 1 1 d . . . . .
H11 H 0.8659 0.7345 -0.0160 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8963(4) 0.5282(4) 0.0957(3) 0.0516(11) Uani 1 1 d . . . . .
H12 H 0.9492 0.4752 0.1201 0.062 Uiso 1 1 calc R U . . .
C13 C 0.7883(3) 0.5253(3) 0.1107(3) 0.0481(10) Uani 1 1 d . . . . .
H13 H 0.7702 0.4697 0.1435 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5948(3) 1.0133(3) -0.1403(3) 0.0359(8) Uani 1 1 d . . . . .
C15 C 0.6972(4) 1.0314(3) -0.1612(4) 0.0580(13) Uani 1 1 d . . . . .
H15 H 0.7588 0.9815 -0.1470 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7101(4) 1.1220(3) -0.2028(4) 0.0589(13) Uani 1 1 d . . . . .
H16 H 0.7797 1.1331 -0.2151 0.071 Uiso 1 1 calc R U . . .
C17 C 0.6193(4) 1.1966(3) -0.2263(3) 0.0404(9) Uani 1 1 d . . . . .
C18 C 0.5176(4) 1.1774(3) -0.2098(3) 0.0435(9) Uani 1 1 d . . . . .
H18 H 0.4564 1.2261 -0.2269 0.052 Uiso 1 1 calc R U . . .
C19 C 0.5049(4) 1.0869(3) -0.1681(3) 0.0411(9) Uani 1 1 d . . . . .
H19 H 0.4356 1.0750 -0.1585 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6290(4) 1.2968(3) -0.2637(3) 0.0411(9) Uani 1 1 d . . . . .
C21 C 0.5056(3) -0.1804(3) 0.4483(3) 0.0389(9) Uani 1 1 d . . . . .
H21 H 0.4743 -0.1194 0.4175 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4416(3) -0.2450(3) 0.4798(3) 0.0441(10) Uani 1 1 d . . . . .
H22 H 0.3677 -0.2263 0.4699 0.053 Uiso 1 1 calc R U . . .
C23 C 0.5882(3) -0.3556(3) 0.5369(3) 0.0443(10) Uani 1 1 d . . . . .
H23 H 0.6195 -0.4170 0.5669 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6534(3) -0.2908(3) 0.5074(2) 0.0311(7) Uani 1 1 d . . . . .
C25 C 0.7708(3) -0.3126(2) 0.5251(2) 0.0291(7) Uani 1 1 d . . . . .
C26 C 0.8220(3) -0.3980(3) 0.5771(2) 0.0323(8) Uani 1 1 d . . . . .
H26 H 0.7834 -0.4448 0.6012 0.039 Uiso 1 1 calc R U . . .
C27 C 0.9317(3) -0.4139(3) 0.5934(3) 0.0338(8) Uani 1 1 d . . . . .
C28 C 0.9849(3) -0.3414(3) 0.5548(3) 0.0398(9) Uani 1 1 d . . . . .
H28 H 1.0577 -0.3486 0.5645 0.048 Uiso 1 1 calc R U . . .
C29 C 0.9293(3) -0.2581(3) 0.5017(3) 0.0338(8) Uani 1 1 d . . . . .
C30 C 0.9801(3) -0.1777(3) 0.4570(3) 0.0354(8) Uani 1 1 d . . . . .
C31 C 1.0836(3) -0.1710(3) 0.4729(3) 0.0477(10) Uani 1 1 d . . . . .
H31 H 1.1249 -0.2203 0.5124 0.057 Uiso 1 1 calc R U . . .
C32 C 1.0657(4) -0.0294(3) 0.3758(3) 0.0516(11) Uani 1 1 d . . . . .
H32 H 1.0934 0.0225 0.3459 0.062 Uiso 1 1 calc R U . . .
C33 C 0.9636(3) -0.0344(3) 0.3588(3) 0.0501(11) Uani 1 1 d . . . . .
H33 H 0.9238 0.0143 0.3178 0.060 Uiso 1 1 calc R U . . .
C34 C 0.9862(3) -0.5066(3) 0.6484(3) 0.0390(9) Uani 1 1 d . . . . .
C35 C 1.0985(3) -0.5398(3) 0.6477(3) 0.0376(8) Uani 1 1 d . . . . .
H35 H 1.1426 -0.5003 0.6164 0.045 Uiso 1 1 calc R U . . .
C36 C 1.1464(3) -0.6306(3) 0.6927(3) 0.0397(9) Uani 1 1 d . . . . .
H36 H 1.2222 -0.6515 0.6911 0.048 Uiso 1 1 calc R U . . .
C37 C 1.0825(3) -0.6911(3) 0.7403(3) 0.0404(9) Uani 1 1 d . . . . .
C38 C 0.9708(4) -0.6557(4) 0.7461(4) 0.0618(14) Uani 1 1 d . . . . .
H38 H 0.9269 -0.6936 0.7806 0.074 Uiso 1 1 calc R U . . .
C39 C 0.9225(4) -0.5649(4) 0.7017(4) 0.0628(15) Uani 1 1 d . . . . .
H39 H 0.8468 -0.5422 0.7072 0.075 Uiso 1 1 calc R U . . .
C40 C 1.1301(3) -0.7887(3) 0.7884(3) 0.0418(9) Uani 1 1 d . . . . .
C41 C 0.4998(3) 0.4123(2) 0.1440(3) 0.0330(8) Uani 1 1 d . . . . .
C42 C 0.4710(3) 0.3252(2) 0.2022(2) 0.0286(7) Uani 1 1 d . . . . .
C43 C 0.5513(3) 0.2536(2) 0.2458(2) 0.0290(7) Uani 1 1 d . . . . .
H43 H 0.6222 0.2614 0.2420 0.035 Uiso 1 1 calc R U . . .
C44 C 0.5259(3) 0.1699(2) 0.2954(2) 0.0280(7) Uani 1 1 d . . . . .
C45 C 0.4190(3) 0.1604(2) 0.3030(2) 0.0290(7) Uani 1 1 d . . . . .
H45 H 0.4017 0.1046 0.3361 0.035 Uiso 1 1 calc R U . . .
C46 C 0.3374(3) 0.2341(3) 0.2611(2) 0.0283(7) Uani 1 1 d . . . . .
C47 C 0.3647(3) 0.3160(2) 0.2104(2) 0.0290(7) Uani 1 1 d . . . . .
H47 H 0.3111 0.3650 0.1816 0.035 Uiso 1 1 calc R U . . .
C48 C 0.6136(3) 0.0861(3) 0.3348(3) 0.0333(8) Uani 1 1 d . . . . .
C49 C 0.2249(3) 0.2199(3) 0.2674(3) 0.0346(8) 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 N3 2.316(3) . ?
Cd1 N9 2.336(4) 2_675 ?
Cd1 O1 2.349(3) . ?
Cd1 N4 2.380(3) . ?
Cd1 N1 2.410(3) . ?
Cd1 O2 2.414(3) . ?
Cd1 O2 2.593(3) 2_665 ?
Cd2 O4 2.183(3) . ?
Cd2 N12 2.352(3) . ?
Cd2 N13 2.360(3) . ?
Cd2 N15 2.362(4) 2_746 ?
Cd2 N10 2.391(3) . ?
Cd2 O7 2.432(3) . ?
O1 C41 1.251(5) . ?
O2 C41 1.260(4) . ?
O2 Cd1 2.593(3) 2_665 ?
O3 C48 1.237(5) . ?
O4 C48 1.258(4) . ?
O5 C49 1.210(5) . ?
O6 C49 1.317(4) . ?
O6 H6 0.8190 . ?
O7 H7A 0.8485 . ?
O7 H7B 0.8480 . ?
O8 H8A 0.8476 . ?
O8 H8B 0.8490 . ?
O9 H9A 0.8486 . ?
O9 H9B 0.8477 . ?
O10 H10A 0.8487 . ?
O10 H10B 1.0180 . ?
O11 H11A 0.8488 . ?
O11 H11B 0.8502 . ?
N1 C1 1.317(5) . ?
N1 C4 1.334(5) . ?
N2 C2 1.308(7) . ?
N2 C3 1.321(7) . ?
N3 C9 1.337(4) . ?
N3 C5 1.340(4) . ?
N4 C13 1.330(5) . ?
N4 C10 1.341(5) . ?
N5 C11 1.327(6) . ?
N5 C12 1.334(6) . ?
N6 C20 1.328(5) . ?
N6 N7 1.345(5) . ?
N6 H6B 0.8600 . ?
N7 N8 1.306(6) . ?
N8 N9 1.351(4) . ?
N9 C20 1.321(5) . ?
N9 Cd1 2.336(4) 2_675 ?
N10 C21 1.325(5) . ?
N10 C24 1.336(4) . ?
N11 C22 1.325(5) . ?
N11 C23 1.339(5) . ?
N12 C25 1.328(4) . ?
N12 C29 1.345(5) . ?
N13 C30 1.340(5) . ?
N13 C33 1.344(5) . ?
N14 C32 1.326(6) . ?
N14 C31 1.338(5) . ?
N15 C40 1.337(5) . ?
N15 N16 1.348(5) . ?
N15 Cd2 2.362(4) 2_746 ?
N16 N17 1.293(6) . ?
N17 N18 1.352(5) . ?
N18 C40 1.319(6) . ?
C1 C2 1.368(7) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.372(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.476(5) . ?
C5 C6 1.387(5) . ?
C6 C7 1.385(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.390(5) . ?
C7 C14 1.494(5) . ?
C8 C9 1.390(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.485(5) . ?
C10 C11 1.390(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.382(6) . ?
C14 C19 1.390(6) . ?
C15 C16 1.382(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(6) . ?
C17 C20 1.478(5) . ?
C18 C19 1.380(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C22 1.374(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.490(5) . ?
C25 C26 1.386(5) . ?
C26 C27 1.397(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.391(5) . ?
C27 C34 1.490(5) . ?
C28 C29 1.391(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.488(5) . ?
C30 C31 1.390(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.369(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.381(5) . ?
C34 C39 1.399(6) . ?
C35 C36 1.384(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.392(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.375(6) . ?
C37 C40 1.472(5) . ?
C38 C39 1.381(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C41 C42 1.499(4) . ?
C42 C47 1.380(5) . ?
C42 C43 1.384(5) . ?
C43 C44 1.392(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.389(5) . ?
C44 C48 1.503(4) . ?
C45 C46 1.398(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.386(5) . ?
C46 C49 1.486(5) . ?
C47 H47 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
N3 Cd1 N9 108.48(11) . 2_675 ?
N3 Cd1 O1 152.81(10) . . ?
N9 Cd1 O1 82.56(11) 2_675 . ?
N3 Cd1 N4 69.37(10) . . ?
N9 Cd1 N4 109.34(13) 2_675 . ?
O1 Cd1 N4 83.59(10) . . ?
N3 Cd1 N1 69.45(10) . . ?
N9 Cd1 N1 85.06(12) 2_675 . ?
O1 Cd1 N1 137.41(10) . . ?
N4 Cd1 N1 138.80(10) . . ?
N3 Cd1 O2 146.69(9) . . ?
N9 Cd1 O2 88.01(11) 2_675 . ?
O1 Cd1 O2 55.14(9) . . ?
N4 Cd1 O2 133.24(10) . . ?
N1 Cd1 O2 83.91(9) . . ?
N3 Cd1 O2 82.88(9) . 2_665 ?
N9 Cd1 O2 161.18(11) 2_675 2_665 ?
O1 Cd1 O2 93.98(9) . 2_665 ?
N4 Cd1 O2 88.52(10) . 2_665 ?
N1 Cd1 O2 85.11(10) . 2_665 ?
O2 Cd1 O2 75.02(9) . 2_665 ?
O4 Cd2 N12 151.99(10) . . ?
O4 Cd2 N13 136.92(11) . . ?
N12 Cd2 N13 68.65(10) . . ?
O4 Cd2 N15 92.63(11) . 2_746 ?
N12 Cd2 N15 102.31(11) . 2_746 ?
N13 Cd2 N15 85.49(13) . 2_746 ?
O4 Cd2 N10 85.09(10) . . ?
N12 Cd2 N10 68.65(10) . . ?
N13 Cd2 N10 137.29(10) . . ?
N15 Cd2 N10 102.86(12) 2_746 . ?
O4 Cd2 O7 86.94(11) . . ?
N12 Cd2 O7 86.11(10) . . ?
N13 Cd2 O7 82.26(11) . . ?
N15 Cd2 O7 161.47(11) 2_746 . ?
N10 Cd2 O7 95.57(10) . . ?
C41 O1 Cd1 91.0(2) . . ?
C41 O2 Cd1 87.8(2) . . ?
C41 O2 Cd1 115.3(2) . 2_665 ?
Cd1 O2 Cd1 104.98(9) . 2_665 ?
C48 O4 Cd2 105.7(2) . . ?
C49 O6 H6 109.4 . . ?
Cd2 O7 H7A 107.7 . . ?
Cd2 O7 H7B 114.5 . . ?
H7A O7 H7B 107.3 . . ?
H8A O8 H8B 107.4 . . ?
H9A O9 H9B 107.5 . . ?
H10A O10 H10B 105.9 . . ?
H11A O11 H11B 107.3 . . ?
C1 N1 C4 118.4(3) . . ?
C1 N1 Cd1 125.1(3) . . ?
C4 N1 Cd1 116.3(2) . . ?
C2 N2 C3 117.3(4) . . ?
C9 N3 C5 119.6(3) . . ?
C9 N3 Cd1 120.5(2) . . ?
C5 N3 Cd1 120.0(2) . . ?
C13 N4 C10 117.8(3) . . ?
C13 N4 Cd1 124.4(3) . . ?
C10 N4 Cd1 117.3(2) . . ?
C11 N5 C12 115.8(4) . . ?
C20 N6 N7 104.3(4) . . ?
C20 N6 H6B 127.9 . . ?
N7 N6 H6B 127.9 . . ?
N8 N7 N6 109.8(3) . . ?
N7 N8 N9 108.9(3) . . ?
C20 N9 N8 104.7(3) . . ?
C20 N9 Cd1 130.4(3) . 2_675 ?
N8 N9 Cd1 118.4(3) . 2_675 ?
C21 N10 C24 118.2(3) . . ?
C21 N10 Cd2 123.8(2) . . ?
C24 N10 Cd2 117.9(2) . . ?
C22 N11 C23 116.2(4) . . ?
C25 N12 C29 119.5(3) . . ?
C25 N12 Cd2 120.4(2) . . ?
C29 N12 Cd2 120.1(2) . . ?
C30 N13 C33 117.5(3) . . ?
C30 N13 Cd2 118.9(2) . . ?
C33 N13 Cd2 122.6(3) . . ?
C32 N14 C31 116.4(4) . . ?
C40 N15 N16 104.7(3) . . ?
C40 N15 Cd2 127.4(3) . 2_746 ?
N16 N15 Cd2 113.9(3) . 2_746 ?
N17 N16 N15 108.7(3) . . ?
N16 N17 N18 110.6(4) . . ?
C40 N18 N17 104.1(4) . . ?
N1 C1 C2 121.5(4) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
N2 C2 C1 121.2(4) . . ?
N2 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
N2 C3 C4 122.9(4) . . ?
N2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
N1 C4 C3 118.8(4) . . ?
N1 C4 C5 117.5(3) . . ?
C3 C4 C5 123.6(4) . . ?
N3 C5 C6 121.4(3) . . ?
N3 C5 C4 116.5(3) . . ?
C6 C5 C4 122.1(3) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 117.8(3) . . ?
C6 C7 C14 120.8(3) . . ?
C8 C7 C14 121.4(3) . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
N3 C9 C8 121.6(3) . . ?
N3 C9 C10 115.7(3) . . ?
C8 C9 C10 122.7(3) . . ?
N4 C10 C11 119.2(4) . . ?
N4 C10 C9 116.9(3) . . ?
C11 C10 C9 123.9(3) . . ?
N5 C11 C10 123.6(4) . . ?
N5 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N5 C12 C13 121.9(4) . . ?
N5 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
N4 C13 C12 121.7(4) . . ?
N4 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C19 118.0(3) . . ?
C15 C14 C7 121.9(4) . . ?
C19 C14 C7 120.1(3) . . ?
C14 C15 C16 121.3(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 C20 119.6(4) . . ?
C16 C17 C20 121.6(4) . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
N9 C20 N6 112.3(3) . . ?
N9 C20 C17 123.0(4) . . ?
N6 C20 C17 124.7(4) . . ?
N10 C21 C22 121.2(4) . . ?
N10 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
N11 C22 C21 122.2(4) . . ?
N11 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
N11 C23 C24 122.5(4) . . ?
N11 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
N10 C24 C23 119.8(3) . . ?
N10 C24 C25 117.0(3) . . ?
C23 C24 C25 123.3(3) . . ?
N12 C25 C26 122.0(3) . . ?
N12 C25 C24 115.8(3) . . ?
C26 C25 C24 122.2(3) . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 117.1(3) . . ?
C28 C27 C34 123.5(3) . . ?
C26 C27 C34 119.4(3) . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
N12 C29 C28 121.3(3) . . ?
N12 C29 C30 115.0(3) . . ?
C28 C29 C30 123.7(3) . . ?
N13 C30 C31 119.7(3) . . ?
N13 C30 C29 116.4(3) . . ?
C31 C30 C29 123.9(3) . . ?
N14 C31 C30 122.6(4) . . ?
N14 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
N14 C32 C33 122.1(4) . . ?
N14 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
N13 C33 C32 121.6(4) . . ?
N13 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C39 117.7(3) . . ?
C35 C34 C27 122.7(3) . . ?
C39 C34 C27 119.5(4) . . ?
C34 C35 C36 121.1(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C37 120.8(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 118.2(3) . . ?
C38 C37 C40 119.2(4) . . ?
C36 C37 C40 122.6(4) . . ?
C37 C38 C39 121.2(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C34 120.8(4) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
N18 C40 N15 111.9(3) . . ?
N18 C40 C37 122.7(4) . . ?
N15 C40 C37 125.4(4) . . ?
O1 C41 O2 122.9(3) . . ?
O1 C41 C42 118.9(3) . . ?
O2 C41 C42 118.3(3) . . ?
C47 C42 C43 120.5(3) . . ?
C47 C42 C41 119.6(3) . . ?
C43 C42 C41 119.9(3) . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 C48 119.3(3) . . ?
C43 C44 C48 121.1(3) . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 119.3(3) . . ?
C47 C46 C49 121.6(3) . . ?
C45 C46 C49 119.1(3) . . ?
C42 C47 C46 120.3(3) . . ?
C42 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
O3 C48 O4 124.5(3) . . ?
O3 C48 C44 120.8(3) . . ?
O4 C48 C44 114.7(3) . . ?
O5 C49 O6 123.2(3) . . ?
O5 C49 C46 123.6(3) . . ?
O6 C49 C46 113.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 N6 N7 N8 1.4(5) . . . . ?
N6 N7 N8 N9 -1.2(5) . . . . ?
N7 N8 N9 C20 0.5(5) . . . . ?
N7 N8 N9 Cd1 155.2(3) . . . 2_675 ?
C40 N15 N16 N17 0.0(6) . . . . ?
Cd2 N15 N16 N17 -143.5(4) 2_746 . . . ?
N15 N16 N17 N18 0.2(7) . . . . ?
N16 N17 N18 C40 -0.3(7) . . . . ?
C4 N1 C1 C2 -0.4(7) . . . . ?
Cd1 N1 C1 C2 174.0(4) . . . . ?
C3 N2 C2 C1 0.3(12) . . . . ?
N1 C1 C2 N2 0.6(10) . . . . ?
C2 N2 C3 C4 -1.5(13) . . . . ?
C1 N1 C4 C3 -0.7(7) . . . . ?
Cd1 N1 C4 C3 -175.6(5) . . . . ?
C1 N1 C4 C5 179.9(4) . . . . ?
Cd1 N1 C4 C5 5.0(5) . . . . ?
N2 C3 C4 N1 1.7(11) . . . . ?
N2 C3 C4 C5 -178.9(7) . . . . ?
C9 N3 C5 C6 1.3(5) . . . . ?
Cd1 N3 C5 C6 -177.1(3) . . . . ?
C9 N3 C5 C4 179.4(3) . . . . ?
Cd1 N3 C5 C4 1.1(4) . . . . ?
N1 C4 C5 N3 -4.1(5) . . . . ?
C3 C4 C5 N3 176.4(5) . . . . ?
N1 C4 C5 C6 174.0(4) . . . . ?
C3 C4 C5 C6 -5.4(7) . . . . ?
N3 C5 C6 C7 -2.7(6) . . . . ?
C4 C5 C6 C7 179.3(3) . . . . ?
C5 C6 C7 C8 1.2(5) . . . . ?
C5 C6 C7 C14 -178.9(3) . . . . ?
C6 C7 C8 C9 1.6(5) . . . . ?
C14 C7 C8 C9 -178.3(3) . . . . ?
C5 N3 C9 C8 1.6(5) . . . . ?
Cd1 N3 C9 C8 180.0(3) . . . . ?
C5 N3 C9 C10 -176.5(3) . . . . ?
Cd1 N3 C9 C10 1.8(4) . . . . ?
C7 C8 C9 N3 -3.1(6) . . . . ?
C7 C8 C9 C10 174.9(3) . . . . ?
C13 N4 C10 C11 0.3(6) . . . . ?
Cd1 N4 C10 C11 -171.2(3) . . . . ?
C13 N4 C10 C9 178.5(4) . . . . ?
Cd1 N4 C10 C9 7.1(4) . . . . ?
N3 C9 C10 N4 -6.0(5) . . . . ?
C8 C9 C10 N4 175.9(4) . . . . ?
N3 C9 C10 C11 172.2(4) . . . . ?
C8 C9 C10 C11 -5.9(6) . . . . ?
C12 N5 C11 C10 -1.4(7) . . . . ?
N4 C10 C11 N5 0.2(7) . . . . ?
C9 C10 C11 N5 -177.9(4) . . . . ?
C11 N5 C12 C13 2.1(7) . . . . ?
C10 N4 C13 C12 0.4(7) . . . . ?
Cd1 N4 C13 C12 171.2(3) . . . . ?
N5 C12 C13 N4 -1.7(8) . . . . ?
C6 C7 C14 C15 -172.5(4) . . . . ?
C8 C7 C14 C15 7.4(6) . . . . ?
C6 C7 C14 C19 8.1(6) . . . . ?
C8 C7 C14 C19 -172.0(4) . . . . ?
C19 C14 C15 C16 4.2(7) . . . . ?
C7 C14 C15 C16 -175.1(5) . . . . ?
C14 C15 C16 C17 -1.3(8) . . . . ?
C15 C16 C17 C18 -1.8(7) . . . . ?
C15 C16 C17 C20 174.9(5) . . . . ?
C16 C17 C18 C19 1.9(7) . . . . ?
C20 C17 C18 C19 -174.9(4) . . . . ?
C17 C18 C19 C14 1.1(6) . . . . ?
C15 C14 C19 C18 -4.1(6) . . . . ?
C7 C14 C19 C18 175.3(4) . . . . ?
N8 N9 C20 N6 0.4(5) . . . . ?
Cd1 N9 C20 N6 -150.0(3) 2_675 . . . ?
N8 N9 C20 C17 -178.5(4) . . . . ?
Cd1 N9 C20 C17 31.1(6) 2_675 . . . ?
N7 N6 C20 N9 -1.1(5) . . . . ?
N7 N6 C20 C17 177.8(4) . . . . ?
C18 C17 C20 N9 43.7(6) . . . . ?
C16 C17 C20 N9 -132.9(5) . . . . ?
C18 C17 C20 N6 -135.0(5) . . . . ?
C16 C17 C20 N6 48.3(7) . . . . ?
C24 N10 C21 C22 -1.5(6) . . . . ?
Cd2 N10 C21 C22 174.7(3) . . . . ?
C23 N11 C22 C21 0.6(7) . . . . ?
N10 C21 C22 N11 -0.3(7) . . . . ?
C22 N11 C23 C24 0.7(7) . . . . ?
C21 N10 C24 C23 2.8(6) . . . . ?
Cd2 N10 C24 C23 -173.7(3) . . . . ?
C21 N10 C24 C25 -176.9(3) . . . . ?
Cd2 N10 C24 C25 6.6(4) . . . . ?
N11 C23 C24 N10 -2.5(7) . . . . ?
N11 C23 C24 C25 177.2(4) . . . . ?
C29 N12 C25 C26 -1.3(6) . . . . ?
Cd2 N12 C25 C26 179.1(3) . . . . ?
C29 N12 C25 C24 178.8(3) . . . . ?
Cd2 N12 C25 C24 -0.8(4) . . . . ?
N10 C24 C25 N12 -3.9(5) . . . . ?
C23 C24 C25 N12 176.4(4) . . . . ?
N10 C24 C25 C26 176.2(3) . . . . ?
C23 C24 C25 C26 -3.5(6) . . . . ?
N12 C25 C26 C27 1.5(6) . . . . ?
C24 C25 C26 C27 -178.6(3) . . . . ?
C25 C26 C27 C28 -0.5(6) . . . . ?
C25 C26 C27 C34 -179.2(3) . . . . ?
C26 C27 C28 C29 -0.7(6) . . . . ?
C34 C27 C28 C29 178.0(4) . . . . ?
C25 N12 C29 C28 0.0(6) . . . . ?
Cd2 N12 C29 C28 179.6(3) . . . . ?
C25 N12 C29 C30 -179.7(3) . . . . ?
Cd2 N12 C29 C30 -0.1(4) . . . . ?
C27 C28 C29 N12 1.0(6) . . . . ?
C27 C28 C29 C30 -179.3(4) . . . . ?
C33 N13 C30 C31 1.1(6) . . . . ?
Cd2 N13 C30 C31 -167.5(3) . . . . ?
C33 N13 C30 C29 179.9(4) . . . . ?
Cd2 N13 C30 C29 11.3(5) . . . . ?
N12 C29 C30 N13 -7.3(5) . . . . ?
C28 C29 C30 N13 173.0(4) . . . . ?
N12 C29 C30 C31 171.5(4) . . . . ?
C28 C29 C30 C31 -8.3(7) . . . . ?
C32 N14 C31 C30 -1.9(7) . . . . ?
N13 C30 C31 N14 0.5(7) . . . . ?
C29 C30 C31 N14 -178.2(4) . . . . ?
C31 N14 C32 C33 1.8(8) . . . . ?
C30 N13 C33 C32 -1.3(7) . . . . ?
Cd2 N13 C33 C32 166.9(4) . . . . ?
N14 C32 C33 N13 -0.2(8) . . . . ?
C28 C27 C34 C35 -15.7(7) . . . . ?
C26 C27 C34 C35 163.0(4) . . . . ?
C28 C27 C34 C39 166.0(5) . . . . ?
C26 C27 C34 C39 -15.3(6) . . . . ?
C39 C34 C35 C36 4.4(7) . . . . ?
C27 C34 C35 C36 -174.0(4) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C35 C36 C37 C38 -3.8(7) . . . . ?
C35 C36 C37 C40 179.5(4) . . . . ?
C36 C37 C38 C39 3.5(8) . . . . ?
C40 C37 C38 C39 -179.6(5) . . . . ?
C37 C38 C39 C34 0.7(9) . . . . ?
C35 C34 C39 C38 -4.7(8) . . . . ?
C27 C34 C39 C38 173.7(5) . . . . ?
N17 N18 C40 N15 0.3(6) . . . . ?
N17 N18 C40 C37 -180.0(5) . . . . ?
N16 N15 C40 N18 -0.2(6) . . . . ?
Cd2 N15 C40 N18 136.6(4) 2_746 . . . ?
N16 N15 C40 C37 -179.9(4) . . . . ?
Cd2 N15 C40 C37 -43.1(6) 2_746 . . . ?
C38 C37 C40 N18 -35.5(7) . . . . ?
C36 C37 C40 N18 141.2(5) . . . . ?
C38 C37 C40 N15 144.3(5) . . . . ?
C36 C37 C40 N15 -39.0(7) . . . . ?
Cd1 O1 C41 O2 18.5(4) . . . . ?
Cd1 O1 C41 C42 -161.3(3) . . . . ?
Cd1 O2 C41 O1 -18.0(4) . . . . ?
Cd1 O2 C41 O1 87.6(4) 2_665 . . . ?
Cd1 O2 C41 C42 161.8(3) . . . . ?
Cd1 O2 C41 C42 -92.6(3) 2_665 . . . ?
O1 C41 C42 C47 161.8(3) . . . . ?
O2 C41 C42 C47 -18.0(5) . . . . ?
O1 C41 C42 C43 -19.4(5) . . . . ?
O2 C41 C42 C43 160.7(3) . . . . ?
C47 C42 C43 C44 2.4(5) . . . . ?
C41 C42 C43 C44 -176.3(3) . . . . ?
C42 C43 C44 C45 -1.9(5) . . . . ?
C42 C43 C44 C48 173.5(3) . . . . ?
C43 C44 C45 C46 0.0(5) . . . . ?
C48 C44 C45 C46 -175.4(3) . . . . ?
C44 C45 C46 C47 1.3(5) . . . . ?
C44 C45 C46 C49 177.6(3) . . . . ?
C43 C42 C47 C46 -1.0(5) . . . . ?
C41 C42 C47 C46 177.7(3) . . . . ?
C45 C46 C47 C42 -0.8(5) . . . . ?
C49 C46 C47 C42 -177.1(3) . . . . ?
Cd2 O4 C48 O3 -4.9(5) . . . . ?
Cd2 O4 C48 C44 174.0(2) . . . . ?
C45 C44 C48 O3 -170.5(4) . . . . ?
C43 C44 C48 O3 14.1(6) . . . . ?
C45 C44 C48 O4 10.5(5) . . . . ?
C43 C44 C48 O4 -164.9(3) . . . . ?
C47 C46 C49 O5 -176.8(4) . . . . ?
C45 C46 C49 O5 6.9(6) . . . . ?
C47 C46 C49 O6 4.3(5) . . . . ?
C45 C46 C49 O6 -172.0(3) . . . . ?

_refine_diff_density_max         0.975
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.094



