# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_kl-48_azapy
_database_code_depnum_ccdc_archive 'CCDC 2377923'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Potapov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2024-12-02 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H29 Cd2 N3 O9'
_chemical_formula_sum            'C42 H29 Cd2 N3 O9'
_chemical_formula_weight         944.48
_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                   9.5832(8)
_cell_length_b                   12.5689(10)
_cell_length_c                   16.4854(13)
_cell_angle_alpha                68.806(3)
_cell_angle_beta                 87.073(3)
_cell_angle_gamma                80.317(3)
_cell_volume                     1824.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4062
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0833 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.8459.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             940
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.017
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.151
_diffrn_reflns_theta_min         1.761
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5679
_reflns_number_total             8048
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00044(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8048
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      0.986
_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)+(0.0264P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00I(H00I), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00W(H00W), C00Z(H00Z), C010(H010), C012(H012), C013(H013), C014(H014),
 C015(H015), C017(H017), C019(H019), C01A(H01A), C01B(H01B), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I)
2.b Idealised Me refined as rotating group:
 C01J(H01C,H01J,H01K), C01K(H01L,H01M,H01N)
;
_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
Cd01 Cd 1.48662(3) 1.51179(3) 0.12719(2) 0.01396(9) Uani 1 1 d . . . . .
Cd02 Cd 0.48860(3) 0.31211(3) 0.75902(2) 0.01539(10) Uani 1 1 d . . . . .
O003 O 0.6191(3) 1.3082(2) -0.12628(18) 0.0182(7) Uani 1 1 d . . . . .
O004 O 1.3360(3) 1.4700(2) 0.05464(19) 0.0197(7) Uani 1 1 d . . . . .
O005 O 1.3511(3) 0.5008(2) 0.76462(18) 0.0206(7) Uani 1 1 d . . . . .
O006 O 0.5963(3) 0.4367(3) 0.65712(19) 0.0238(8) Uani 1 1 d . . . . .
O007 O 1.3798(3) 1.3690(3) -0.03279(19) 0.0236(8) Uani 1 1 d . . . . .
O008 O 0.6506(3) 0.5249(3) 0.74629(18) 0.0204(7) Uani 1 1 d . . . . .
O009 O 0.2566(3) 0.2986(3) 0.76339(19) 0.0202(7) Uani 1 1 d . . . . .
O00A O 0.5341(4) 1.1489(3) -0.10540(19) 0.0296(9) Uani 1 1 d . . . . .
O00B O 1.3800(3) 0.6593(3) 0.78669(19) 0.0247(8) Uani 1 1 d . . . . .
N00C N 0.5336(4) 0.1838(3) 0.6863(2) 0.0156(8) Uani 1 1 d . . . . .
N00D N 0.5021(4) -0.0262(3) 0.5411(2) 0.0234(9) Uani 1 1 d . . . . .
C00E C 0.5329(5) 0.1651(4) 0.5472(3) 0.0206(11) Uani 1 1 d . . . . .
H00E H 0.5377 0.1993 0.4856 0.025 Uiso 1 1 calc R U . . .
C00F C 1.1167(4) 0.8104(4) 0.4998(3) 0.0134(10) Uani 1 1 d . . . . .
C00G C 0.7270(5) 1.2205(4) 0.0471(3) 0.0178(10) Uani 1 1 d . . . . .
H00G H 0.7078 1.3023 0.0204 0.021 Uiso 1 1 calc R U . . .
C00H C 0.9137(4) 0.8473(3) 0.3967(3) 0.0135(9) Uani 1 1 d . . . . .
C00I C 1.2272(4) 0.8006(4) 0.6316(3) 0.0166(10) Uani 1 1 d . . . . .
H00I H 1.2548 0.8384 0.6673 0.020 Uiso 1 1 calc R U . . .
C00J C 1.2561(5) 0.6812(4) 0.6579(3) 0.0173(10) Uani 1 1 d . . . . .
N1 N 0.0470(4) 0.3374(4) 0.8256(3) 0.0307(11) Uani 1 1 d . . . . .
C00L C 0.6469(5) 0.5138(4) 0.6741(3) 0.0169(10) Uani 1 1 d . . . . .
C00M C 0.5175(5) 0.0502(4) 0.5870(3) 0.0183(10) Uani 1 1 d . . . . .
C00N C 0.6780(5) 1.1522(4) 0.0079(3) 0.0157(10) Uani 1 1 d . . . . .
C00O C 0.6034(5) 1.2049(4) -0.0787(3) 0.0158(10) Uani 1 1 d . . . . .
C00P C 1.1575(4) 0.8651(4) 0.5524(3) 0.0169(10) Uani 1 1 d . . . . .
H00P H 1.1377 0.9470 0.5344 0.020 Uiso 1 1 calc R U . . .
C00Q C 0.8036(5) 1.1705(4) 0.1246(3) 0.0169(10) Uani 1 1 d . . . . .
H00Q H 0.8368 1.2180 0.1505 0.020 Uiso 1 1 calc R U . . .
C00R C 0.8526(5) 0.9047(3) 0.3136(3) 0.0149(10) Uani 1 1 d . . . . .
H00R H 0.7689 0.8827 0.3005 0.018 Uiso 1 1 calc R U . . .
C00S C 0.9100(5) 0.9929(3) 0.2493(3) 0.0139(10) Uani 1 1 d . . . . .
C00T C 0.8319(5) 1.0495(4) 0.1648(3) 0.0163(10) Uani 1 1 d . . . . .
C00U C 1.2541(5) 1.2883(4) 0.0955(3) 0.0163(10) Uani 1 1 d . . . . .
C00V C 0.8397(4) 0.7614(3) 0.4652(3) 0.0144(10) Uani 1 1 d . . . . .
C00W C 0.5226(5) 0.0719(4) 0.7239(3) 0.0191(10) Uani 1 1 d . . . . .
H00W H 0.5190 0.0395 0.7856 0.023 Uiso 1 1 calc R U . . .
C00X C 1.3293(5) 1.3824(4) 0.0354(3) 0.0170(10) Uani 1 1 d . . . . .
C00Y C 1.0396(5) 0.8772(3) 0.4157(3) 0.0146(10) Uani 1 1 d . . . . .
C00Z C 1.0962(5) 0.9656(4) 0.3517(3) 0.0160(10) Uani 1 1 d . . . . .
H00Z H 1.1810 0.9865 0.3645 0.019 Uiso 1 1 calc R U . . .
C010 C 1.2424(5) 1.1908(4) 0.0769(3) 0.0221(11) Uani 1 1 d . . . . .
H010 H 1.2860 1.1814 0.0263 0.027 Uiso 1 1 calc R U . . .
C011 C 1.1070(5) 1.1173(4) 0.2065(3) 0.0169(10) Uani 1 1 d . . . . .
C012 C 0.8059(4) 0.7773(4) 0.5436(3) 0.0163(10) Uani 1 1 d . . . . .
H012 H 0.8271 0.8439 0.5519 0.020 Uiso 1 1 calc R U . . .
C013 C 0.7010(5) 1.0334(4) 0.0501(3) 0.0236(11) Uani 1 1 d . . . . .
H013 H 0.6633 0.9859 0.0260 0.028 Uiso 1 1 calc R U . . .
C014 C 0.7375(5) 0.5862(4) 0.5194(3) 0.0186(10) Uani 1 1 d . . . . .
H014 H 0.7135 0.5206 0.5109 0.022 Uiso 1 1 calc R U . . .
C015 C 0.7776(5) 0.9835(4) 0.1263(3) 0.0236(11) Uani 1 1 d . . . . .
H015 H 0.7939 0.9016 0.1534 0.028 Uiso 1 1 calc R U . . .
C016 C 1.3328(5) 0.6105(4) 0.7424(3) 0.0194(11) Uani 1 1 d . . . . .
C017 C 0.8011(5) 0.6665(4) 0.4529(3) 0.0178(10) Uani 1 1 d . . . . .
H017 H 0.8184 0.6565 0.3986 0.021 Uiso 1 1 calc R U . . .
C018 C 1.0334(5) 1.0250(4) 0.2692(3) 0.0151(10) Uani 1 1 d . . . . .
C019 C 1.1681(5) 1.1071(4) 0.1310(3) 0.0215(11) Uani 1 1 d . . . . .
H019 H 1.1590 1.0421 0.1164 0.026 Uiso 1 1 calc R U . . .
C01A C 0.7427(5) 0.6988(4) 0.6089(3) 0.0174(10) Uani 1 1 d . . . . .
H01A H 0.7218 0.7111 0.6621 0.021 Uiso 1 1 calc R U . . .
C01B C 1.1924(5) 1.2992(4) 0.1709(3) 0.0209(11) Uani 1 1 d . . . . .
H01B H 1.1997 1.3651 0.1849 0.025 Uiso 1 1 calc R U . . .
C01C C 0.7087(5) 0.6019(4) 0.5988(3) 0.0162(10) Uani 1 1 d . . . . .
C01D C 1.1204(5) 1.2140(4) 0.2259(3) 0.0202(11) Uani 1 1 d . . . . .
H01D H 1.0796 1.2219 0.2775 0.024 Uiso 1 1 calc R U . . .
C01E C 0.5161(5) 0.0013(4) 0.6774(3) 0.0201(11) Uani 1 1 d . . . . .
H01E H 0.5108 -0.0784 0.7061 0.024 Uiso 1 1 calc R U . . .
C01F C 1.2160(5) 0.6266(4) 0.6053(3) 0.0204(11) Uani 1 1 d . . . . .
H01F H 1.2360 0.5447 0.6233 0.024 Uiso 1 1 calc R U . . .
C01G C 1.1472(5) 0.6903(4) 0.5273(3) 0.0189(10) Uani 1 1 d . . . . .
H01G H 1.1203 0.6520 0.4919 0.023 Uiso 1 1 calc R U . . .
C01H C 0.5409(5) 0.2280(4) 0.5990(3) 0.0215(11) Uani 1 1 d . . . . .
H01H H 0.5521 0.3068 0.5719 0.026 Uiso 1 1 calc R U . . .
C01I C 0.1848(5) 0.3269(4) 0.8207(3) 0.0238(11) Uani 1 1 d . . . . .
H01I H 0.2341 0.3417 0.8631 0.029 Uiso 1 1 calc R U . . .
C01J C -0.0275(6) 0.3684(5) 0.8959(4) 0.0519(17) Uani 1 1 d . . . . .
H01C H -0.0624 0.3005 0.9376 0.078 Uiso 1 1 calc R U . . .
H01J H -0.1075 0.4303 0.8715 0.078 Uiso 1 1 calc R U . . .
H01K H 0.0377 0.3950 0.9255 0.078 Uiso 1 1 calc R U . . .
C01K C -0.0378(6) 0.3189(6) 0.7629(4) 0.066(2) Uani 1 1 d . . . . .
H01L H -0.0680 0.3928 0.7158 0.098 Uiso 1 1 calc R U . . .
H01M H -0.1212 0.2867 0.7917 0.098 Uiso 1 1 calc R U . . .
H01N H 0.0187 0.2648 0.7389 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 Cd02 3.4204(5) 2_776 ?
Cd01 O003 2.313(3) 2_785 ?
Cd01 O004 2.162(3) . ?
Cd01 O005 2.371(3) 2_876 ?
Cd01 O007 2.250(3) 2_885 ?
Cd01 O008 2.350(3) 2_776 ?
Cd01 O00B 2.308(3) 2_876 ?
Cd01 C016 2.660(4) 2_876 ?
Cd02 Cd01 3.4204(5) 2_776 ?
Cd02 O003 2.301(3) 1_546 ?
Cd02 O005 2.542(3) 1_455 ?
Cd02 O006 2.192(3) . ?
Cd02 O009 2.254(3) . ?
Cd02 O00A 2.424(3) 1_546 ?
Cd02 N00C 2.309(4) . ?
Cd02 C00O 2.716(4) 1_546 ?
O003 Cd01 2.313(3) 2_785 ?
O003 Cd02 2.301(3) 1_564 ?
O003 C00O 1.282(5) . ?
O004 C00X 1.264(5) . ?
O005 Cd01 2.371(3) 2_876 ?
O005 Cd02 2.542(3) 1_655 ?
O005 C016 1.276(5) . ?
O006 C00L 1.273(5) . ?
O007 Cd01 2.250(3) 2_885 ?
O007 C00X 1.257(5) . ?
O008 Cd01 2.350(3) 2_776 ?
O008 C00L 1.251(5) . ?
O009 C01I 1.260(5) . ?
O00A Cd02 2.424(3) 1_564 ?
O00A C00O 1.241(5) . ?
O00B Cd01 2.308(3) 2_876 ?
O00B C016 1.251(5) . ?
N00C C00W 1.337(5) . ?
N00C C01H 1.346(5) . ?
N00D N00D 1.274(7) 2_656 ?
N00D C00M 1.450(6) . ?
C00E H00E 0.9500 . ?
C00E C00M 1.383(6) . ?
C00E C01H 1.370(6) . ?
C00F C00P 1.391(6) . ?
C00F C00Y 1.493(5) . ?
C00F C01G 1.393(6) . ?
C00G H00G 0.9500 . ?
C00G C00N 1.394(6) . ?
C00G C00Q 1.388(6) . ?
C00H C00R 1.401(5) . ?
C00H C00V 1.496(5) . ?
C00H C00Y 1.404(6) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.385(6) . ?
C00I C00P 1.396(5) . ?
C00J C016 1.504(6) . ?
C00J C01F 1.386(6) . ?
N1 C01I 1.306(6) . ?
N1 C01J 1.468(6) . ?
N1 C01K 1.450(7) . ?
C00L C01C 1.507(6) . ?
C00M C01E 1.392(6) . ?
C00N C00O 1.499(5) . ?
C00N C013 1.385(6) . ?
C00O Cd02 2.716(4) 1_564 ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00T 1.406(6) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.396(5) . ?
C00S C00T 1.489(6) . ?
C00S C018 1.403(6) . ?
C00T C015 1.386(6) . ?
C00U C00X 1.505(6) . ?
C00U C010 1.389(6) . ?
C00U C01B 1.391(6) . ?
C00V C012 1.393(6) . ?
C00V C017 1.390(6) . ?
C00W H00W 0.9500 . ?
C00W C01E 1.376(6) . ?
C00Y C00Z 1.391(6) . ?
C00Z H00Z 0.9500 . ?
C00Z C018 1.403(5) . ?
C010 H010 0.9500 . ?
C010 C019 1.385(6) . ?
C011 C018 1.498(6) . ?
C011 C019 1.387(6) . ?
C011 C01D 1.390(6) . ?
C012 H012 0.9500 . ?
C012 C01A 1.366(6) . ?
C013 H013 0.9500 . ?
C013 C015 1.371(6) . ?
C014 H014 0.9500 . ?
C014 C017 1.389(6) . ?
C014 C01C 1.400(6) . ?
C015 H015 0.9500 . ?
C016 Cd01 2.660(4) 2_876 ?
C017 H017 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01C 1.380(6) . ?
C01B H01B 0.9500 . ?
C01B C01D 1.388(6) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C01G 1.376(6) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01J H01C 0.9800 . ?
C01J H01J 0.9800 . ?
C01J H01K 0.9800 . ?
C01K H01L 0.9800 . ?
C01K H01M 0.9800 . ?
C01K H01N 0.9800 . ?

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
O003 Cd01 Cd02 42.03(7) 2_785 2_776 ?
O003 Cd01 O005 89.74(10) 2_785 2_876 ?
O003 Cd01 O008 74.67(10) 2_785 2_776 ?
O003 Cd01 C016 115.91(13) 2_785 2_876 ?
O004 Cd01 Cd02 141.31(8) . 2_776 ?
O004 Cd01 O003 102.45(11) . 2_785 ?
O004 Cd01 O005 162.57(10) . 2_876 ?
O004 Cd01 O007 108.78(11) . 2_885 ?
O004 Cd01 O008 94.47(11) . 2_776 ?
O004 Cd01 O00B 107.82(11) . 2_876 ?
O004 Cd01 C016 134.76(13) . 2_876 ?
O005 Cd01 Cd02 47.98(7) 2_876 2_776 ?
O005 Cd01 C016 28.64(12) 2_876 2_876 ?
O007 Cd01 Cd02 81.68(8) 2_885 2_776 ?
O007 Cd01 O003 77.27(11) 2_885 2_785 ?
O007 Cd01 O005 85.86(11) 2_885 2_876 ?
O007 Cd01 O008 146.75(11) 2_885 2_776 ?
O007 Cd01 O00B 112.26(12) 2_885 2_876 ?
O007 Cd01 C016 102.52(13) 2_885 2_876 ?
O008 Cd01 Cd02 65.55(8) 2_776 2_776 ?
O008 Cd01 O005 76.61(11) 2_776 2_876 ?
O008 Cd01 C016 74.72(12) 2_776 2_876 ?
O00B Cd01 Cd02 101.59(8) 2_876 2_776 ?
O00B Cd01 O003 142.41(10) 2_876 2_785 ?
O00B Cd01 O005 56.45(11) 2_876 2_876 ?
O00B Cd01 O008 81.18(11) 2_876 2_776 ?
O00B Cd01 C016 28.04(12) 2_876 2_876 ?
C016 Cd01 Cd02 74.09(11) 2_876 2_776 ?
O003 Cd02 Cd01 42.29(7) 1_546 2_776 ?
O003 Cd02 O005 85.90(10) 1_546 1_455 ?
O003 Cd02 O00A 55.26(10) 1_546 1_546 ?
O003 Cd02 N00C 125.77(11) 1_546 . ?
O003 Cd02 C00O 28.07(12) 1_546 1_546 ?
O005 Cd02 Cd01 43.86(7) 1_455 2_776 ?
O005 Cd02 C00O 103.29(11) 1_455 1_546 ?
O006 Cd02 Cd01 83.86(8) . 2_776 ?
O006 Cd02 O003 96.24(12) . 1_546 ?
O006 Cd02 O005 79.76(10) . 1_455 ?
O006 Cd02 O009 126.79(11) . . ?
O006 Cd02 O00A 141.62(12) . 1_546 ?
O006 Cd02 N00C 90.35(12) . . ?
O006 Cd02 C00O 120.63(13) . 1_546 ?
O009 Cd02 Cd01 104.06(8) . 2_776 ?
O009 Cd02 O003 125.09(10) . 1_546 ?
O009 Cd02 O005 72.46(10) . 1_455 ?
O009 Cd02 O00A 91.57(11) . 1_546 ?
O009 Cd02 N00C 90.14(12) . . ?
O009 Cd02 C00O 109.58(12) . 1_546 ?
O00A Cd02 Cd01 87.91(8) 1_546 2_776 ?
O00A Cd02 O005 118.13(10) 1_546 1_455 ?
O00A Cd02 C00O 27.19(11) 1_546 1_546 ?
N00C Cd02 Cd01 165.41(9) . 2_776 ?
N00C Cd02 O005 147.87(11) . 1_455 ?
N00C Cd02 O00A 88.38(12) . 1_546 ?
N00C Cd02 C00O 108.00(13) . 1_546 ?
C00O Cd02 Cd01 64.38(10) 1_546 2_776 ?
Cd02 O003 Cd01 95.68(10) 1_564 2_785 ?
C00O O003 Cd01 133.1(3) . 2_785 ?
C00O O003 Cd02 94.3(3) . 1_564 ?
C00X O004 Cd01 133.7(3) . . ?
Cd01 O005 Cd02 88.16(9) 2_876 1_655 ?
C016 O005 Cd01 88.3(3) . 2_876 ?
C016 O005 Cd02 151.4(3) . 1_655 ?
C00L O006 Cd02 119.8(3) . . ?
C00X O007 Cd01 123.9(3) . 2_885 ?
C00L O008 Cd01 137.6(3) . 2_776 ?
C01I O009 Cd02 116.5(3) . . ?
C00O O00A Cd02 89.6(2) . 1_564 ?
C016 O00B Cd01 91.8(3) . 2_876 ?
C00W N00C Cd02 122.9(3) . . ?
C00W N00C C01H 117.9(4) . . ?
C01H N00C Cd02 117.7(3) . . ?
N00D N00D C00M 111.9(5) 2_656 . ?
C00M C00E H00E 120.9 . . ?
C01H C00E H00E 120.9 . . ?
C01H C00E C00M 118.1(4) . . ?
C00P C00F C00Y 121.6(4) . . ?
C00P C00F C01G 118.8(4) . . ?
C01G C00F C00Y 119.6(4) . . ?
C00N C00G H00G 119.6 . . ?
C00Q C00G H00G 119.6 . . ?
C00Q C00G C00N 120.9(4) . . ?
C00R C00H C00V 119.9(4) . . ?
C00R C00H C00Y 119.0(4) . . ?
C00Y C00H C00V 121.0(4) . . ?
C00J C00I H00I 120.1 . . ?
C00J C00I C00P 119.8(4) . . ?
C00P C00I H00I 120.1 . . ?
C00I C00J C016 120.4(4) . . ?
C00I C00J C01F 119.8(4) . . ?
C01F C00J C016 119.8(4) . . ?
C01I N1 C01J 120.4(5) . . ?
C01I N1 C01K 122.0(4) . . ?
C01K N1 C01J 117.6(4) . . ?
O006 C00L C01C 116.5(4) . . ?
O008 C00L O006 127.3(4) . . ?
O008 C00L C01C 116.3(4) . . ?
C00E C00M N00D 124.6(4) . . ?
C00E C00M C01E 119.6(4) . . ?
C01E C00M N00D 115.8(4) . . ?
C00G C00N C00O 121.4(4) . . ?
C013 C00N C00G 118.6(4) . . ?
C013 C00N C00O 120.1(4) . . ?
O003 C00O Cd02 57.7(2) . 1_564 ?
O003 C00O C00N 117.7(4) . . ?
O00A C00O Cd02 63.2(2) . 1_564 ?
O00A C00O O003 120.9(4) . . ?
O00A C00O C00N 121.4(4) . . ?
C00N C00O Cd02 174.6(3) . 1_564 ?
C00F C00P C00I 120.5(4) . . ?
C00F C00P H00P 119.8 . . ?
C00I C00P H00P 119.8 . . ?
C00G C00Q H00Q 120.0 . . ?
C00G C00Q C00T 119.9(4) . . ?
C00T C00Q H00Q 120.0 . . ?
C00H C00R H00R 118.7 . . ?
C00S C00R C00H 122.6(4) . . ?
C00S C00R H00R 118.7 . . ?
C00R C00S C00T 117.3(4) . . ?
C00R C00S C018 118.3(4) . . ?
C018 C00S C00T 124.4(4) . . ?
C00Q C00T C00S 121.4(4) . . ?
C015 C00T C00Q 118.2(4) . . ?
C015 C00T C00S 120.3(4) . . ?
C010 C00U C00X 121.6(4) . . ?
C010 C00U C01B 118.7(4) . . ?
C01B C00U C00X 119.7(4) . . ?
C012 C00V C00H 119.3(4) . . ?
C017 C00V C00H 122.2(4) . . ?
C017 C00V C012 118.5(4) . . ?
N00C C00W H00W 118.5 . . ?
N00C C00W C01E 123.0(4) . . ?
C01E C00W H00W 118.5 . . ?
O004 C00X C00U 119.3(4) . . ?
O007 C00X O004 123.9(4) . . ?
O007 C00X C00U 116.8(4) . . ?
C00H C00Y C00F 120.9(4) . . ?
C00Z C00Y C00F 120.6(4) . . ?
C00Z C00Y C00H 118.4(4) . . ?
C00Y C00Z H00Z 118.6 . . ?
C00Y C00Z C018 122.7(4) . . ?
C018 C00Z H00Z 118.6 . . ?
C00U C010 H010 119.5 . . ?
C019 C010 C00U 120.9(4) . . ?
C019 C010 H010 119.5 . . ?
C019 C011 C018 122.0(4) . . ?
C019 C011 C01D 118.5(4) . . ?
C01D C011 C018 119.4(4) . . ?
C00V C012 H012 119.5 . . ?
C01A C012 C00V 121.1(4) . . ?
C01A C012 H012 119.5 . . ?
C00N C013 H013 119.6 . . ?
C015 C013 C00N 120.7(4) . . ?
C015 C013 H013 119.6 . . ?
C017 C014 H014 119.9 . . ?
C017 C014 C01C 120.1(4) . . ?
C01C C014 H014 119.9 . . ?
C00T C015 H015 119.2 . . ?
C013 C015 C00T 121.6(4) . . ?
C013 C015 H015 119.2 . . ?
O005 C016 Cd01 63.0(2) . 2_876 ?
O005 C016 C00J 117.4(4) . . ?
O00B C016 Cd01 60.2(2) . 2_876 ?
O00B C016 O005 122.4(4) . . ?
O00B C016 C00J 120.2(4) . . ?
C00J C016 Cd01 168.8(3) . 2_876 ?
C00V C017 H017 119.8 . . ?
C014 C017 C00V 120.4(4) . . ?
C014 C017 H017 119.8 . . ?
C00S C018 C00Z 119.0(4) . . ?
C00S C018 C011 124.1(4) . . ?
C00Z C018 C011 116.9(4) . . ?
C010 C019 C011 120.6(4) . . ?
C010 C019 H019 119.7 . . ?
C011 C019 H019 119.7 . . ?
C012 C01A H01A 119.5 . . ?
C012 C01A C01C 121.0(4) . . ?
C01C C01A H01A 119.5 . . ?
C00U C01B H01B 119.9 . . ?
C01D C01B C00U 120.2(4) . . ?
C01D C01B H01B 119.9 . . ?
C014 C01C C00L 121.8(4) . . ?
C01A C01C C00L 119.4(4) . . ?
C01A C01C C014 118.8(4) . . ?
C011 C01D H01D 119.5 . . ?
C01B C01D C011 121.1(4) . . ?
C01B C01D H01D 119.5 . . ?
C00M C01E H01E 121.0 . . ?
C00W C01E C00M 118.1(4) . . ?
C00W C01E H01E 121.0 . . ?
C00J C01F H01F 119.8 . . ?
C01G C01F C00J 120.3(4) . . ?
C01G C01F H01F 119.8 . . ?
C00F C01G H01G 119.6 . . ?
C01F C01G C00F 120.8(4) . . ?
C01F C01G H01G 119.6 . . ?
N00C C01H C00E 123.3(4) . . ?
N00C C01H H01H 118.4 . . ?
C00E C01H H01H 118.4 . . ?
O009 C01I N1 124.2(5) . . ?
O009 C01I H01I 117.9 . . ?
N1 C01I H01I 117.9 . . ?
N1 C01J H01C 109.5 . . ?
N1 C01J H01J 109.5 . . ?
N1 C01J H01K 109.5 . . ?
H01C C01J H01J 109.5 . . ?
H01C C01J H01K 109.5 . . ?
H01J C01J H01K 109.5 . . ?
N1 C01K H01L 109.5 . . ?
N1 C01K H01M 109.5 . . ?
N1 C01K H01N 109.5 . . ?
H01L C01K H01M 109.5 . . ?
H01L C01K H01N 109.5 . . ?
H01M C01K H01N 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
Cd01 O003 C00O Cd02 101.9(3) 2_785 . . 1_564 ?
Cd01 O003 C00O O00A 101.9(5) 2_785 . . . ?
Cd01 O003 C00O C00N -81.3(5) 2_785 . . . ?
Cd01 O004 C00X O007 -90.9(5) . . . . ?
Cd01 O004 C00X C00U 90.6(5) . . . . ?
Cd01 O005 C016 O00B -10.3(4) 2_876 . . . ?
Cd01 O005 C016 C00J 167.5(4) 2_876 . . . ?
Cd01 O007 C00X O004 7.1(6) 2_885 . . . ?
Cd01 O007 C00X C00U -174.4(3) 2_885 . . . ?
Cd01 O008 C00L O006 -31.3(7) 2_776 . . . ?
Cd01 O008 C00L C01C 148.5(3) 2_776 . . . ?
Cd01 O00B C016 O005 10.6(5) 2_876 . . . ?
Cd01 O00B C016 C00J -167.1(4) 2_876 . . . ?
Cd02 O003 C00O O00A 0.1(4) 1_564 . . . ?
Cd02 O003 C00O C00N 176.8(3) 1_564 . . . ?
Cd02 O005 C016 Cd01 -83.1(6) 1_655 . . 2_876 ?
Cd02 O005 C016 O00B -93.4(7) 1_655 . . . ?
Cd02 O005 C016 C00J 84.4(7) 1_655 . . . ?
Cd02 O006 C00L O008 4.5(6) . . . . ?
Cd02 O006 C00L C01C -175.2(3) . . . . ?
Cd02 O009 C01I N1 171.5(4) . . . . ?
Cd02 O00A C00O O003 -0.1(4) 1_564 . . . ?
Cd02 O00A C00O C00N -176.7(4) 1_564 . . . ?
Cd02 N00C C00W C01E 164.2(3) . . . . ?
Cd02 N00C C01H C00E -163.8(4) . . . . ?
O006 C00L C01C C014 -13.5(6) . . . . ?
O006 C00L C01C C01A 168.8(4) . . . . ?
O008 C00L C01C C014 166.8(4) . . . . ?
O008 C00L C01C C01A -11.0(6) . . . . ?
N00C C00W C01E C00M -1.7(7) . . . . ?
N00D N00D C00M C00E -2.9(7) 2_656 . . . ?
N00D N00D C00M C01E 177.0(5) 2_656 . . . ?
N00D C00M C01E C00W -176.5(4) . . . . ?
C00E C00M C01E C00W 3.4(7) . . . . ?
C00F C00Y C00Z C018 175.1(4) . . . . ?
C00G C00N C00O O003 18.6(6) . . . . ?
C00G C00N C00O O00A -164.7(4) . . . . ?
C00G C00N C013 C015 -3.8(7) . . . . ?
C00G C00Q C00T C00S -178.1(4) . . . . ?
C00G C00Q C00T C015 -2.0(6) . . . . ?
C00H C00R C00S C00T -177.9(4) . . . . ?
C00H C00R C00S C018 -0.2(6) . . . . ?
C00H C00V C012 C01A -177.8(4) . . . . ?
C00H C00V C017 C014 177.5(4) . . . . ?
C00H C00Y C00Z C018 -0.6(6) . . . . ?
C00I C00J C016 Cd01 -93.8(18) . . . 2_876 ?
C00I C00J C016 O005 177.2(4) . . . . ?
C00I C00J C016 O00B -5.0(7) . . . . ?
C00I C00J C01F C01G -0.2(7) . . . . ?
C00J C00I C00P C00F 0.0(6) . . . . ?
C00J C01F C01G C00F 0.0(7) . . . . ?
C00M C00E C01H N00C -0.4(7) . . . . ?
C00N C00G C00Q C00T -0.3(7) . . . . ?
C00N C013 C015 C00T 1.4(7) . . . . ?
C00O C00N C013 C015 175.4(4) . . . . ?
C00P C00F C00Y C00H -128.9(5) . . . . ?
C00P C00F C00Y C00Z 55.6(6) . . . . ?
C00P C00F C01G C01F 0.3(7) . . . . ?
C00P C00I C00J C016 179.2(4) . . . . ?
C00P C00I C00J C01F 0.2(7) . . . . ?
C00Q C00G C00N C00O -175.9(4) . . . . ?
C00Q C00G C00N C013 3.2(7) . . . . ?
C00Q C00T C015 C013 1.5(7) . . . . ?
C00R C00H C00V C012 -122.7(5) . . . . ?
C00R C00H C00V C017 56.2(6) . . . . ?
C00R C00H C00Y C00F -173.6(4) . . . . ?
C00R C00H C00Y C00Z 2.0(6) . . . . ?
C00R C00S C00T C00Q 132.5(4) . . . . ?
C00R C00S C00T C015 -43.5(6) . . . . ?
C00R C00S C018 C00Z 1.7(6) . . . . ?
C00R C00S C018 C011 179.5(4) . . . . ?
C00S C00T C015 C013 177.7(4) . . . . ?
C00T C00S C018 C00Z 179.3(4) . . . . ?
C00T C00S C018 C011 -2.9(7) . . . . ?
C00U C010 C019 C011 -1.8(7) . . . . ?
C00U C01B C01D C011 -0.7(7) . . . . ?
C00V C00H C00R C00S 174.3(4) . . . . ?
C00V C00H C00Y C00F 10.4(6) . . . . ?
C00V C00H C00Y C00Z -173.9(4) . . . . ?
C00V C012 C01A C01C -0.8(7) . . . . ?
C00W N00C C01H C00E 2.2(6) . . . . ?
C00X C00U C010 C019 -177.5(4) . . . . ?
C00X C00U C01B C01D 178.7(4) . . . . ?
C00Y C00F C00P C00I 178.8(4) . . . . ?
C00Y C00F C01G C01F -178.9(4) . . . . ?
C00Y C00H C00R C00S -1.7(6) . . . . ?
C00Y C00H C00V C012 53.2(6) . . . . ?
C00Y C00H C00V C017 -127.9(5) . . . . ?
C00Y C00Z C018 C00S -1.3(6) . . . . ?
C00Y C00Z C018 C011 -179.3(4) . . . . ?
C010 C00U C00X O004 179.3(4) . . . . ?
C010 C00U C00X O007 0.7(6) . . . . ?
C010 C00U C01B C01D -0.3(7) . . . . ?
C012 C00V C017 C014 -3.6(6) . . . . ?
C012 C01A C01C C00L 176.5(4) . . . . ?
C012 C01A C01C C014 -1.3(7) . . . . ?
C013 C00N C00O O003 -160.6(4) . . . . ?
C013 C00N C00O O00A 16.1(7) . . . . ?
C016 C00J C01F C01G -179.2(4) . . . . ?
C017 C00V C012 C01A 3.3(6) . . . . ?
C017 C014 C01C C00L -176.8(4) . . . . ?
C017 C014 C01C C01A 1.0(6) . . . . ?
C018 C00S C00T C00Q -45.1(6) . . . . ?
C018 C00S C00T C015 138.9(5) . . . . ?
C018 C011 C019 C010 -176.3(4) . . . . ?
C018 C011 C01D C01B 177.6(4) . . . . ?
C019 C011 C018 C00S -64.3(6) . . . . ?
C019 C011 C018 C00Z 113.6(5) . . . . ?
C019 C011 C01D C01B 0.4(7) . . . . ?
C01B C00U C00X O004 0.3(6) . . . . ?
C01B C00U C00X O007 -178.3(4) . . . . ?
C01B C00U C010 C019 1.5(7) . . . . ?
C01C C014 C017 C00V 1.5(7) . . . . ?
C01D C011 C018 C00S 118.6(5) . . . . ?
C01D C011 C018 C00Z -63.5(5) . . . . ?
C01D C011 C019 C010 0.8(7) . . . . ?
C01F C00J C016 Cd01 85.2(19) . . . 2_876 ?
C01F C00J C016 O005 -3.8(6) . . . . ?
C01F C00J C016 O00B 174.0(4) . . . . ?
C01G C00F C00P C00I -0.2(6) . . . . ?
C01G C00F C00Y C00H 50.2(6) . . . . ?
C01G C00F C00Y C00Z -125.3(5) . . . . ?
C01H N00C C00W C01E -1.1(7) . . . . ?
C01H C00E C00M N00D 177.5(4) . . . . ?
C01H C00E C00M C01E -2.4(7) . . . . ?
C01J N1 C01I O009 178.7(5) . . . . ?
C01K N1 C01I O009 -1.2(8) . . . . ?

_olex2_submission_original_sample_id KL-48_azapy
_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_kl-48_dpe
_database_code_depnum_ccdc_archive 'CCDC 2377924'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Potapov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2024-08-16 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-08-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H30 Cd2 N2 O9'
_chemical_formula_sum            'C43 H30 Cd2 N2 O9'
_chemical_formula_weight         943.49
_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                   9.5713(7)
_cell_length_b                   12.6619(8)
_cell_length_c                   16.6423(9)
_cell_angle_alpha                68.088(2)
_cell_angle_beta                 86.824(2)
_cell_angle_gamma                80.224(2)
_cell_volume                     1844.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4816
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.8706.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19071
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.150
_diffrn_reflns_theta_min         1.764
_diffrn_ambient_temperature      150.00
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a/
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5831
_reflns_number_total             8127
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.884
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.027
_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)+(0.0268P)²+1.0270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00G(H00G), C00J(H00J), C00N(H00N), C00O(H00O),
 C00T(H00T), C00X(H00X), C00Z(H00Z), C010(H010), C013(H013), C014(H014),
 C015(H015), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I)
2.b Idealised Me refined as rotating group:
 C01J(H01H,H01J,H01K), C01K(H01L,H01M,H01N)
;
_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
Cd01 Cd -0.48797(4) -0.50935(3) 0.87261(2) 0.01557(9) Uani 1 1 d . . . . .
Cd02 Cd 0.51380(4) 0.68560(3) 0.23777(2) 0.01700(10) Uani 1 1 d . . . . .
O003 O 0.3848(3) -0.3102(2) 1.12390(18) 0.0206(8) Uani 1 1 d . . . . .
O004 O -0.3374(3) -0.4698(3) 0.94545(19) 0.0218(8) Uani 1 1 d . . . . .
O005 O 0.4030(4) 0.5622(3) 0.33929(19) 0.0265(8) Uani 1 1 d . . . . .
O006 O -0.3511(3) 0.4981(3) 0.23484(19) 0.0214(7) Uani 1 1 d . . . . .
O007 O -0.3797(4) 0.3388(3) 0.21616(19) 0.0266(8) Uani 1 1 d . . . . .
O008 O -0.3747(4) -0.3737(3) 1.0344(2) 0.0274(8) Uani 1 1 d . . . . .
O009 O 0.3491(4) 0.4743(3) 0.25206(19) 0.0245(8) Uani 1 1 d . . . . .
O00A O 0.7451(3) 0.6993(3) 0.2353(2) 0.0249(8) Uani 1 1 d . . . . .
O00B O 0.4707(4) -0.1521(3) 1.1016(2) 0.0331(9) Uani 1 1 d . . . . .
N00C N 0.4665(4) 0.8126(3) 0.3075(2) 0.0188(9) Uani 1 1 d . . . . .
C00D C 0.2771(5) -0.2211(4) 0.9506(3) 0.0196(11) Uani 1 1 d . . . . .
H00D H 0.2971 -0.3028 0.9771 0.023 Uiso 1 1 calc R U . . .
C00E C -0.2247(5) 0.1991(4) 0.3704(3) 0.0193(10) Uani 1 1 d . . . . .
H00E H -0.2495 0.1614 0.3348 0.023 Uiso 1 1 calc R U . . .
N1 N 0.9575(5) 0.6650(4) 0.1742(3) 0.0347(11) Uani 1 1 d . . . . .
C00G C -0.2206(5) 0.3727(4) 0.3952(3) 0.0213(11) Uani 1 1 d . . . . .
H00G H -0.2434 0.4542 0.3772 0.026 Uiso 1 1 calc R U . . .
C00H C 0.3529(5) 0.4852(4) 0.3242(3) 0.0182(10) Uani 1 1 d . . . . .
C00I C 0.0864(5) 0.1524(4) 0.6036(3) 0.0149(10) Uani 1 1 d . . . . .
C00J C 0.1474(5) 0.0957(4) 0.6852(3) 0.0170(10) Uani 1 1 d . . . . .
H00J H 0.2307 0.1184 0.6977 0.020 Uiso 1 1 calc R U . . .
C00K C 0.3256(5) -0.1536(4) 0.9896(3) 0.0181(10) Uani 1 1 d . . . . .
C00L C -0.2568(5) 0.3180(4) 0.3437(3) 0.0193(11) Uani 1 1 d . . . . .
C00M C 0.0913(5) 0.0061(4) 0.7504(3) 0.0163(10) Uani 1 1 d . . . . .
C00N C 0.2004(5) -0.1704(4) 0.8740(3) 0.0173(10) Uani 1 1 d . . . . .
H00N H 0.1680 -0.2175 0.8484 0.021 Uiso 1 1 calc R U . . .
C00O C 0.3002(5) -0.0343(4) 0.9481(3) 0.0248(12) Uani 1 1 d . . . . .
H00O H 0.3362 0.0131 0.9720 0.030 Uiso 1 1 calc R U . . .
C00P C -0.1178(5) 0.1887(4) 0.5022(3) 0.0149(10) Uani 1 1 d . . . . .
C00Q C 0.2898(5) 0.3984(4) 0.4000(3) 0.0171(10) Uani 1 1 d . . . . .
C00R C -0.1046(5) -0.1187(4) 0.7938(3) 0.0167(10) Uani 1 1 d . . . . .
C00S C -0.0318(5) -0.0258(4) 0.7310(3) 0.0176(10) Uani 1 1 d . . . . .
C00T C -0.0958(5) 0.0337(4) 0.6492(3) 0.0166(10) Uani 1 1 d . . . . .
H00T H -0.1800 0.0121 0.6368 0.020 Uiso 1 1 calc R U . . .
C00U C 0.1594(5) 0.2383(4) 0.5342(3) 0.0164(10) Uani 1 1 d . . . . .
C00V C -0.3275(5) -0.3846(4) 0.9661(3) 0.0197(11) Uani 1 1 d . . . . .
C00W C 0.1704(5) -0.0510(4) 0.8342(3) 0.0162(10) Uani 1 1 d . . . . .
C00X C -0.2380(5) -0.1954(4) 0.9245(3) 0.0225(11) Uani 1 1 d . . . . .
H00X H -0.2799 -0.1878 0.9756 0.027 Uiso 1 1 calc R U . . .
C00Y C 0.4004(5) -0.2077(4) 1.0754(3) 0.0173(10) Uani 1 1 d . . . . .
C00Z C -0.1506(5) 0.3085(4) 0.4738(3) 0.0230(11) Uani 1 1 d . . . . .
H00Z H -0.1248 0.3470 0.5086 0.028 Uiso 1 1 calc R U . . .
C010 C -0.1563(5) 0.1348(4) 0.4494(3) 0.0189(10) Uani 1 1 d . . . . .
H010 H -0.1356 0.0532 0.4676 0.023 Uiso 1 1 calc R U . . .
C011 C -0.0400(5) 0.1232(4) 0.5856(3) 0.0166(10) Uani 1 1 d . . . . .
C012 C -0.2505(5) -0.2915(4) 0.9055(3) 0.0193(10) Uani 1 1 d . . . . .
C013 C -0.1650(5) -0.1101(4) 0.8697(3) 0.0231(11) Uani 1 1 d . . . . .
H013 H -0.1562 -0.0457 0.8841 0.028 Uiso 1 1 calc R U . . .
C014 C 0.1991(5) 0.3333(4) 0.5445(3) 0.0209(11) Uani 1 1 d . . . . .
H014 H 0.1822 0.3437 0.5981 0.025 Uiso 1 1 calc R U . . .
C015 C -0.1900(5) -0.2995(4) 0.8296(3) 0.0229(11) Uani 1 1 d . . . . .
H015 H -0.1979 -0.3642 0.8152 0.027 Uiso 1 1 calc R U . . .
C016 C -0.3329(5) 0.3880(4) 0.2594(3) 0.0218(11) Uani 1 1 d . . . . .
C017 C 0.2630(5) 0.4129(4) 0.4779(3) 0.0202(11) Uani 1 1 d . . . . .
H017 H 0.2884 0.4777 0.4858 0.024 Uiso 1 1 calc R U . . .
C018 C 0.4754(5) 0.9251(4) 0.2694(3) 0.0230(11) Uani 1 1 d . . . . .
H018 H 0.4778 0.9584 0.2080 0.028 Uiso 1 1 calc R U . . .
C019 C 0.8192(6) 0.6720(4) 0.1800(3) 0.0268(12) Uani 1 1 d . . . . .
H019 H 0.7717 0.6548 0.1388 0.032 Uiso 1 1 calc R U . . .
C01A C 0.1899(5) 0.2232(4) 0.4564(3) 0.0187(10) Uani 1 1 d . . . . .
H01A H 0.1669 0.1574 0.4488 0.022 Uiso 1 1 calc R U . . .
C01B C 0.2225(5) 0.0148(4) 0.8722(3) 0.0256(12) Uani 1 1 d . . . . .
H01B H 0.2042 0.0965 0.8451 0.031 Uiso 1 1 calc R U . . .
C01C C 0.4811(5) 0.9941(4) 0.3158(3) 0.0228(11) Uani 1 1 d . . . . .
H01C H 0.4854 1.0738 0.2863 0.027 Uiso 1 1 calc R U . . .
C01D C 0.4664(5) 0.8313(4) 0.4452(3) 0.0262(12) Uani 1 1 d . . . . .
H01D H 0.4622 0.7958 0.5065 0.031 Uiso 1 1 calc R U . . .
C01E C -0.1189(5) -0.2146(4) 0.7751(3) 0.0238(11) Uani 1 1 d . . . . .
H01E H -0.0786 -0.2216 0.7236 0.029 Uiso 1 1 calc R U . . .
C01F C 0.2532(5) 0.3024(4) 0.3897(3) 0.0194(11) Uani 1 1 d . . . . .
H01F H 0.2719 0.2912 0.3366 0.023 Uiso 1 1 calc R U . . .
C01G C 0.4959(5) 1.0194(5) 0.4565(3) 0.0286(12) Uani 1 1 d . . . . .
H01G H 0.5002 1.0987 0.4251 0.034 Uiso 1 1 calc R U . . .
C01H C 0.4807(5) 0.9473(4) 0.4065(3) 0.0221(11) Uani 1 1 d . . . . .
C01I C 0.4587(5) 0.7688(4) 0.3942(3) 0.0265(12) Uani 1 1 d . . . . .
H01I H 0.4471 0.6902 0.4217 0.032 Uiso 1 1 calc R U . . .
C01J C 1.0355(7) 0.6342(6) 0.1058(4) 0.0590(19) Uani 1 1 d . . . . .
H01H H 0.9717 0.6085 0.0753 0.088 Uiso 1 1 calc R U . . .
H01J H 1.1145 0.5718 0.1315 0.088 Uiso 1 1 calc R U . . .
H01K H 1.0723 0.7016 0.0648 0.088 Uiso 1 1 calc R U . . .
C01K C 1.0410(7) 0.6873(7) 0.2350(5) 0.077(3) Uani 1 1 d . . . . .
H01L H 0.9853 0.7462 0.2539 0.116 Uiso 1 1 calc R U . . .
H01M H 1.1275 0.7147 0.2066 0.116 Uiso 1 1 calc R U . . .
H01N H 1.0665 0.6160 0.2854 0.116 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 Cd02 3.4224(5) 2_556 ?
Cd01 O003 2.311(3) 2_547 ?
Cd01 O004 2.166(3) . ?
Cd01 O006 2.374(3) 2_456 ?
Cd01 O007 2.312(3) 2_456 ?
Cd01 O008 2.245(3) 2_447 ?
Cd01 O009 2.340(3) 2_556 ?
Cd01 C016 2.670(5) 2_456 ?
Cd02 Cd01 3.4224(5) 2_556 ?
Cd02 O003 2.298(3) 1_564 ?
Cd02 O005 2.194(3) . ?
Cd02 O006 2.519(3) 1_655 ?
Cd02 O00A 2.247(3) . ?
Cd02 O00B 2.422(3) 1_564 ?
Cd02 N00C 2.286(3) . ?
Cd02 C00Y 2.721(4) 1_564 ?
O003 Cd01 2.311(3) 2_547 ?
O003 Cd02 2.298(3) 1_546 ?
O003 C00Y 1.276(5) . ?
O004 C00V 1.266(5) . ?
O005 C00H 1.265(5) . ?
O006 Cd01 2.374(3) 2_456 ?
O006 Cd02 2.519(3) 1_455 ?
O006 C016 1.282(5) . ?
O007 Cd01 2.313(3) 2_456 ?
O007 C016 1.253(5) . ?
O008 Cd01 2.245(3) 2_447 ?
O008 C00V 1.246(5) . ?
O009 Cd01 2.340(3) 2_556 ?
O009 C00H 1.261(5) . ?
O00A C019 1.246(5) . ?
O00B Cd02 2.422(3) 1_546 ?
O00B C00Y 1.249(5) . ?
N00C C018 1.342(6) . ?
N00C C01I 1.341(6) . ?
C00D H00D 0.9500 . ?
C00D C00K 1.395(6) . ?
C00D C00N 1.382(6) . ?
C00E H00E 0.9500 . ?
C00E C00L 1.384(6) . ?
C00E C010 1.391(6) . ?
N1 C019 1.312(6) . ?
N1 C01J 1.464(6) . ?
N1 C01K 1.458(7) . ?
C00G H00G 0.9500 . ?
C00G C00L 1.376(6) . ?
C00G C00Z 1.392(6) . ?
C00H C00Q 1.507(6) . ?
C00I C00J 1.385(6) . ?
C00I C00U 1.495(6) . ?
C00I C011 1.403(6) . ?
C00J H00J 0.9500 . ?
C00J C00M 1.406(6) . ?
C00K C00O 1.390(6) . ?
C00K C00Y 1.497(6) . ?
C00L C016 1.501(6) . ?
C00M C00S 1.398(6) . ?
C00M C00W 1.490(6) . ?
C00N H00N 0.9500 . ?
C00N C00W 1.391(6) . ?
C00O H00O 0.9500 . ?
C00O C01B 1.377(6) . ?
C00P C00Z 1.394(6) . ?
C00P C010 1.394(6) . ?
C00P C011 1.489(6) . ?
C00Q C017 1.380(6) . ?
C00Q C01F 1.391(6) . ?
C00R C00S 1.498(6) . ?
C00R C013 1.392(6) . ?
C00R C01E 1.390(6) . ?
C00S C00T 1.402(6) . ?
C00T H00T 0.9500 . ?
C00T C011 1.391(6) . ?
C00U C014 1.393(6) . ?
C00U C01A 1.386(6) . ?
C00V C012 1.509(6) . ?
C00W C01B 1.383(6) . ?
C00X H00X 0.9500 . ?
C00X C012 1.392(6) . ?
C00X C013 1.391(6) . ?
C00Y Cd02 2.721(4) 1_546 ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C012 C015 1.392(6) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C017 1.385(6) . ?
C015 H015 0.9500 . ?
C015 C01E 1.376(6) . ?
C016 Cd01 2.670(5) 2_456 ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C01C 1.373(6) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01F 1.380(6) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01H 1.400(6) . ?
C01D H01D 0.9500 . ?
C01D C01H 1.394(6) . ?
C01D C01I 1.372(6) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01G C01G 1.348(9) 2_676 ?
C01G H01G 0.9500 . ?
C01G C01H 1.474(6) . ?
C01I H01I 0.9500 . ?
C01J H01H 0.9800 . ?
C01J H01J 0.9800 . ?
C01J H01K 0.9800 . ?
C01K H01L 0.9800 . ?
C01K H01M 0.9800 . ?
C01K H01N 0.9800 . ?

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
O003 Cd01 Cd02 41.91(7) 2_547 2_556 ?
O003 Cd01 O006 88.99(11) 2_547 2_456 ?
O003 Cd01 O007 141.74(10) 2_547 2_456 ?
O003 Cd01 O009 74.91(11) 2_547 2_556 ?
O003 Cd01 C016 115.22(12) 2_547 2_456 ?
O004 Cd01 Cd02 141.31(8) . 2_556 ?
O004 Cd01 O003 102.44(11) . 2_547 ?
O004 Cd01 O006 163.56(11) . 2_456 ?
O004 Cd01 O007 108.81(11) . 2_456 ?
O004 Cd01 O008 108.95(12) . 2_447 ?
O004 Cd01 O009 94.74(12) . 2_556 ?
O004 Cd01 C016 135.71(13) . 2_456 ?
O006 Cd01 Cd02 47.38(7) 2_456 2_556 ?
O006 Cd01 C016 28.68(12) 2_456 2_456 ?
O007 Cd01 Cd02 100.96(8) 2_456 2_556 ?
O007 Cd01 O006 56.42(11) 2_456 2_456 ?
O007 Cd01 O009 80.95(11) 2_456 2_556 ?
O007 Cd01 C016 27.98(12) 2_456 2_456 ?
O008 Cd01 Cd02 81.15(8) 2_447 2_556 ?
O008 Cd01 O003 77.04(11) 2_447 2_547 ?
O008 Cd01 O006 84.93(11) 2_447 2_456 ?
O008 Cd01 O007 111.70(13) 2_447 2_456 ?
O008 Cd01 O009 146.50(11) 2_447 2_556 ?
O008 Cd01 C016 101.74(14) 2_447 2_456 ?
O009 Cd01 Cd02 65.76(8) 2_556 2_556 ?
O009 Cd01 O006 76.67(11) 2_556 2_456 ?
O009 Cd01 C016 74.59(13) 2_556 2_456 ?
C016 Cd01 Cd02 73.50(10) 2_456 2_556 ?
O003 Cd02 Cd01 42.19(7) 1_564 2_556 ?
O003 Cd02 O006 85.80(10) 1_564 1_655 ?
O003 Cd02 O00B 55.19(11) 1_564 1_564 ?
O003 Cd02 C00Y 27.85(11) 1_564 1_564 ?
O005 Cd02 Cd01 83.42(8) . 2_556 ?
O005 Cd02 O003 95.96(12) . 1_564 ?
O005 Cd02 O006 79.64(11) . 1_655 ?
O005 Cd02 O00A 126.95(12) . . ?
O005 Cd02 O00B 141.36(13) . 1_564 ?
O005 Cd02 N00C 90.15(12) . . ?
O005 Cd02 C00Y 120.11(14) . 1_564 ?
O006 Cd02 Cd01 43.90(7) 1_655 2_556 ?
O006 Cd02 C00Y 103.21(11) 1_655 1_564 ?
O00A Cd02 Cd01 105.21(8) . 2_556 ?
O00A Cd02 O003 125.76(11) . 1_564 ?
O00A Cd02 O006 73.34(11) . 1_655 ?
O00A Cd02 O00B 91.67(12) . 1_564 ?
O00A Cd02 N00C 89.83(12) . . ?
O00A Cd02 C00Y 110.17(13) . 1_564 ?
O00B Cd02 Cd01 87.93(7) 1_564 2_556 ?
O00B Cd02 O006 118.10(11) 1_564 1_655 ?
O00B Cd02 C00Y 27.34(11) 1_564 1_564 ?
N00C Cd02 Cd01 164.62(10) . 2_556 ?
N00C Cd02 O003 125.39(12) . 1_564 ?
N00C Cd02 O006 148.24(12) . 1_655 ?
N00C Cd02 O00B 88.44(12) . 1_564 ?
N00C Cd02 C00Y 107.89(13) . 1_564 ?
C00Y Cd02 Cd01 64.27(9) 1_564 2_556 ?
Cd02 O003 Cd01 95.91(11) 1_546 2_547 ?
C00Y O003 Cd01 133.6(3) . 2_547 ?
C00Y O003 Cd02 94.8(3) . 1_546 ?
C00V O004 Cd01 135.3(3) . . ?
C00H O005 Cd02 120.6(3) . . ?
Cd01 O006 Cd02 88.72(10) 2_456 1_455 ?
C016 O006 Cd01 88.6(3) . 2_456 ?
C016 O006 Cd02 151.3(3) . 1_455 ?
C016 O007 Cd01 92.1(3) . 2_456 ?
C00V O008 Cd01 123.9(3) . 2_447 ?
C00H O009 Cd01 137.4(3) . 2_556 ?
C019 O00A Cd02 116.9(3) . . ?
C00Y O00B Cd02 89.8(3) . 1_546 ?
C018 N00C Cd02 123.4(3) . . ?
C01I N00C Cd02 117.6(3) . . ?
C01I N00C C018 117.5(4) . . ?
C00K C00D H00D 119.6 . . ?
C00N C00D H00D 119.6 . . ?
C00N C00D C00K 120.7(4) . . ?
C00L C00E H00E 119.9 . . ?
C00L C00E C010 120.1(4) . . ?
C010 C00E H00E 119.9 . . ?
C019 N1 C01J 121.3(5) . . ?
C019 N1 C01K 122.0(5) . . ?
C01K N1 C01J 116.7(5) . . ?
C00L C00G H00G 120.0 . . ?
C00L C00G C00Z 119.9(4) . . ?
C00Z C00G H00G 120.0 . . ?
O005 C00H C00Q 116.6(4) . . ?
O009 C00H O005 126.7(4) . . ?
O009 C00H C00Q 116.7(4) . . ?
C00J C00I C00U 120.3(4) . . ?
C00J C00I C011 119.1(4) . . ?
C011 C00I C00U 120.5(4) . . ?
C00I C00J H00J 118.6 . . ?
C00I C00J C00M 122.8(4) . . ?
C00M C00J H00J 118.6 . . ?
C00D C00K C00Y 121.0(4) . . ?
C00O C00K C00D 118.8(4) . . ?
C00O C00K C00Y 120.2(4) . . ?
C00E C00L C016 120.6(4) . . ?
C00G C00L C00E 119.9(4) . . ?
C00G C00L C016 119.5(4) . . ?
C00J C00M C00W 117.5(4) . . ?
C00S C00M C00J 117.8(4) . . ?
C00S C00M C00W 124.7(4) . . ?
C00D C00N H00N 119.7 . . ?
C00D C00N C00W 120.5(4) . . ?
C00W C00N H00N 119.7 . . ?
C00K C00O H00O 120.2 . . ?
C01B C00O C00K 119.7(4) . . ?
C01B C00O H00O 120.2 . . ?
C00Z C00P C010 118.1(4) . . ?
C00Z C00P C011 119.6(4) . . ?
C010 C00P C011 122.3(4) . . ?
C017 C00Q C00H 122.3(4) . . ?
C017 C00Q C01F 119.1(4) . . ?
C01F C00Q C00H 118.6(4) . . ?
C013 C00R C00S 121.9(4) . . ?
C01E C00R C00S 119.8(4) . . ?
C01E C00R C013 118.2(4) . . ?
C00M C00S C00R 124.0(4) . . ?
C00M C00S C00T 119.4(4) . . ?
C00T C00S C00R 116.6(4) . . ?
C00S C00T H00T 118.9 . . ?
C011 C00T C00S 122.2(4) . . ?
C011 C00T H00T 118.9 . . ?
C014 C00U C00I 122.5(4) . . ?
C01A C00U C00I 119.3(4) . . ?
C01A C00U C014 118.2(4) . . ?
O004 C00V C012 118.2(4) . . ?
O008 C00V O004 124.3(4) . . ?
O008 C00V C012 117.5(4) . . ?
C00N C00W C00M 121.7(4) . . ?
C01B C00W C00M 120.0(4) . . ?
C01B C00W C00N 118.1(4) . . ?
C012 C00X H00X 119.6 . . ?
C013 C00X H00X 119.6 . . ?
C013 C00X C012 120.9(4) . . ?
O003 C00Y Cd02 57.3(2) . 1_546 ?
O003 C00Y C00K 118.7(4) . . ?
O00B C00Y Cd02 62.9(2) . 1_546 ?
O00B C00Y O003 120.2(4) . . ?
O00B C00Y C00K 121.1(4) . . ?
C00K C00Y Cd02 174.6(3) . 1_546 ?
C00G C00Z C00P 121.1(4) . . ?
C00G C00Z H00Z 119.4 . . ?
C00P C00Z H00Z 119.4 . . ?
C00E C010 C00P 120.8(4) . . ?
C00E C010 H010 119.6 . . ?
C00P C010 H010 119.6 . . ?
C00I C011 C00P 121.4(4) . . ?
C00T C011 C00I 118.6(4) . . ?
C00T C011 C00P 119.9(4) . . ?
C00X C012 C00V 120.6(4) . . ?
C015 C012 C00V 121.1(4) . . ?
C015 C012 C00X 118.4(4) . . ?
C00R C013 H013 119.8 . . ?
C00X C013 C00R 120.5(4) . . ?
C00X C013 H013 119.8 . . ?
C00U C014 H014 119.5 . . ?
C017 C014 C00U 121.0(4) . . ?
C017 C014 H014 119.5 . . ?
C012 C015 H015 119.7 . . ?
C01E C015 C012 120.6(4) . . ?
C01E C015 H015 119.7 . . ?
O006 C016 Cd01 62.7(2) . 2_456 ?
O006 C016 C00L 118.0(4) . . ?
O007 C016 Cd01 60.0(2) . 2_456 ?
O007 C016 O006 121.9(4) . . ?
O007 C016 C00L 120.1(4) . . ?
C00L C016 Cd01 169.3(3) . 2_456 ?
C00Q C017 C014 120.3(4) . . ?
C00Q C017 H017 119.9 . . ?
C014 C017 H017 119.9 . . ?
N00C C018 H018 118.7 . . ?
N00C C018 C01C 122.5(5) . . ?
C01C C018 H018 118.7 . . ?
O00A C019 N1 125.1(5) . . ?
O00A C019 H019 117.4 . . ?
N1 C019 H019 117.4 . . ?
C00U C01A H01A 119.5 . . ?
C01F C01A C00U 121.0(4) . . ?
C01F C01A H01A 119.5 . . ?
C00O C01B C00W 122.1(4) . . ?
C00O C01B H01B 119.0 . . ?
C00W C01B H01B 119.0 . . ?
C018 C01C H01C 119.9 . . ?
C018 C01C C01H 120.2(4) . . ?
C01H C01C H01C 119.9 . . ?
C01H C01D H01D 120.3 . . ?
C01I C01D H01D 120.3 . . ?
C01I C01D C01H 119.4(5) . . ?
C00R C01E H01E 119.2 . . ?
C015 C01E C00R 121.6(4) . . ?
C015 C01E H01E 119.2 . . ?
C00Q C01F H01F 119.8 . . ?
C01A C01F C00Q 120.4(4) . . ?
C01A C01F H01F 119.8 . . ?
C01G C01G H01G 117.7 2_676 . ?
C01G C01G C01H 124.5(6) 2_676 . ?
C01H C01G H01G 117.7 . . ?
C01C C01H C01G 120.3(4) . . ?
C01D C01H C01C 116.7(4) . . ?
C01D C01H C01G 123.0(5) . . ?
N00C C01I C01D 123.5(5) . . ?
N00C C01I H01I 118.2 . . ?
C01D C01I H01I 118.2 . . ?
N1 C01J H01H 109.5 . . ?
N1 C01J H01J 109.5 . . ?
N1 C01J H01K 109.5 . . ?
H01H C01J H01J 109.5 . . ?
H01H C01J H01K 109.5 . . ?
H01J C01J H01K 109.5 . . ?
N1 C01K H01L 109.5 . . ?
N1 C01K H01M 109.5 . . ?
N1 C01K H01N 109.5 . . ?
H01L C01K H01M 109.5 . . ?
H01L C01K H01N 109.5 . . ?
H01M C01K H01N 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
Cd01 O003 C00Y Cd02 -102.9(3) 2_547 . . 1_546 ?
Cd01 O003 C00Y O00B -102.5(5) 2_547 . . . ?
Cd01 O003 C00Y C00K 81.3(5) 2_547 . . . ?
Cd01 O004 C00V O008 91.7(5) . . . . ?
Cd01 O004 C00V C012 -90.0(5) . . . . ?
Cd01 O006 C016 O007 10.3(5) 2_456 . . . ?
Cd01 O006 C016 C00L -167.9(4) 2_456 . . . ?
Cd01 O007 C016 O006 -10.6(5) 2_456 . . . ?
Cd01 O007 C016 C00L 167.6(4) 2_456 . . . ?
Cd01 O008 C00V O004 -8.4(7) 2_447 . . . ?
Cd01 O008 C00V C012 173.3(3) 2_447 . . . ?
Cd01 O009 C00H O005 32.6(7) 2_556 . . . ?
Cd01 O009 C00H C00Q -148.1(3) 2_556 . . . ?
Cd02 O003 C00Y O00B 0.4(5) 1_546 . . . ?
Cd02 O003 C00Y C00K -175.8(3) 1_546 . . . ?
Cd02 O005 C00H O009 -5.8(6) . . . . ?
Cd02 O005 C00H C00Q 174.9(3) . . . . ?
Cd02 O006 C016 Cd01 84.8(6) 1_455 . . 2_456 ?
Cd02 O006 C016 O007 95.1(7) 1_455 . . . ?
Cd02 O006 C016 C00L -83.1(7) 1_455 . . . ?
Cd02 O00A C019 N1 -173.7(4) . . . . ?
Cd02 O00B C00Y O003 -0.4(4) 1_546 . . . ?
Cd02 O00B C00Y C00K 175.8(4) 1_546 . . . ?
Cd02 N00C C018 C01C -163.6(4) . . . . ?
Cd02 N00C C01I C01D 163.1(4) . . . . ?
O004 C00V C012 C00X 179.2(4) . . . . ?
O004 C00V C012 C015 -0.9(7) . . . . ?
O005 C00H C00Q C017 11.8(7) . . . . ?
O005 C00H C00Q C01F -170.3(4) . . . . ?
O008 C00V C012 C00X -2.3(7) . . . . ?
O008 C00V C012 C015 177.5(4) . . . . ?
O009 C00H C00Q C017 -167.5(4) . . . . ?
O009 C00H C00Q C01F 10.3(6) . . . . ?
N00C C018 C01C C01H 1.3(7) . . . . ?
C00D C00K C00O C01B 3.1(7) . . . . ?
C00D C00K C00Y O003 -19.7(7) . . . . ?
C00D C00K C00Y O00B 164.0(5) . . . . ?
C00D C00N C00W C00M 178.4(4) . . . . ?
C00D C00N C00W C01B 1.6(7) . . . . ?
C00E C00L C016 Cd01 94.0(18) . . . 2_456 ?
C00E C00L C016 O006 -175.1(4) . . . . ?
C00E C00L C016 O007 6.6(7) . . . . ?
C00G C00L C016 Cd01 -85.1(19) . . . 2_456 ?
C00G C00L C016 O006 5.8(7) . . . . ?
C00G C00L C016 O007 -172.5(5) . . . . ?
C00H C00Q C017 C014 177.2(4) . . . . ?
C00H C00Q C01F C01A -177.4(4) . . . . ?
C00I C00J C00M C00S -0.3(7) . . . . ?
C00I C00J C00M C00W 177.5(4) . . . . ?
C00I C00U C014 C017 -178.1(4) . . . . ?
C00I C00U C01A C01F 178.0(4) . . . . ?
C00J C00I C00U C014 -56.0(6) . . . . ?
C00J C00I C00U C01A 123.7(5) . . . . ?
C00J C00I C011 C00P 174.0(4) . . . . ?
C00J C00I C011 C00T -3.4(6) . . . . ?
C00J C00M C00S C00R -179.4(4) . . . . ?
C00J C00M C00S C00T -1.4(6) . . . . ?
C00J C00M C00W C00N -132.4(5) . . . . ?
C00J C00M C00W C01B 44.3(6) . . . . ?
C00K C00D C00N C00W 0.2(7) . . . . ?
C00K C00O C01B C00W -1.3(8) . . . . ?
C00L C00E C010 C00P -0.7(7) . . . . ?
C00L C00G C00Z C00P -0.9(7) . . . . ?
C00M C00S C00T C011 0.7(7) . . . . ?
C00M C00W C01B C00O -177.9(5) . . . . ?
C00N C00D C00K C00O -2.5(7) . . . . ?
C00N C00D C00K C00Y 175.9(4) . . . . ?
C00N C00W C01B C00O -1.1(8) . . . . ?
C00O C00K C00Y O003 158.7(4) . . . . ?
C00O C00K C00Y O00B -17.5(7) . . . . ?
C00R C00S C00T C011 178.8(4) . . . . ?
C00S C00M C00W C00N 45.3(7) . . . . ?
C00S C00M C00W C01B -138.0(5) . . . . ?
C00S C00R C013 C00X 176.8(4) . . . . ?
C00S C00R C01E C015 -177.4(4) . . . . ?
C00S C00T C011 C00I 1.7(6) . . . . ?
C00S C00T C011 C00P -175.7(4) . . . . ?
C00U C00I C00J C00M -173.4(4) . . . . ?
C00U C00I C011 C00P -9.8(6) . . . . ?
C00U C00I C011 C00T 172.8(4) . . . . ?
C00U C014 C017 C00Q -0.7(7) . . . . ?
C00U C01A C01F C00Q 1.0(7) . . . . ?
C00V C012 C015 C01E -179.4(4) . . . . ?
C00W C00M C00S C00R 2.9(7) . . . . ?
C00W C00M C00S C00T -179.1(4) . . . . ?
C00X C012 C015 C01E 0.5(7) . . . . ?
C00Y C00K C00O C01B -175.4(5) . . . . ?
C00Z C00G C00L C00E 0.6(7) . . . . ?
C00Z C00G C00L C016 179.7(4) . . . . ?
C00Z C00P C010 C00E 0.4(7) . . . . ?
C00Z C00P C011 C00I -51.5(6) . . . . ?
C00Z C00P C011 C00T 125.9(5) . . . . ?
C010 C00E C00L C00G 0.2(7) . . . . ?
C010 C00E C00L C016 -178.9(4) . . . . ?
C010 C00P C00Z C00G 0.4(7) . . . . ?
C010 C00P C011 C00I 126.8(5) . . . . ?
C010 C00P C011 C00T -55.9(6) . . . . ?
C011 C00I C00J C00M 2.8(7) . . . . ?
C011 C00I C00U C014 127.9(5) . . . . ?
C011 C00I C00U C01A -52.4(6) . . . . ?
C011 C00P C00Z C00G 178.7(4) . . . . ?
C011 C00P C010 C00E -177.9(4) . . . . ?
C012 C00X C013 C00R 1.0(7) . . . . ?
C012 C015 C01E C00R 0.1(8) . . . . ?
C013 C00R C00S C00M 63.9(6) . . . . ?
C013 C00R C00S C00T -114.1(5) . . . . ?
C013 C00R C01E C015 -0.2(7) . . . . ?
C013 C00X C012 C00V 178.9(4) . . . . ?
C013 C00X C012 C015 -1.0(7) . . . . ?
C014 C00U C01A C01F -2.3(7) . . . . ?
C017 C00Q C01F C01A 0.5(7) . . . . ?
C018 N00C C01I C01D -3.4(7) . . . . ?
C018 C01C C01H C01D -3.4(7) . . . . ?
C018 C01C C01H C01G 176.1(5) . . . . ?
C01A C00U C014 C017 2.2(7) . . . . ?
C01E C00R C00S C00M -119.0(5) . . . . ?
C01E C00R C00S C00T 63.0(6) . . . . ?
C01E C00R C013 C00X -0.4(7) . . . . ?
C01F C00Q C017 C014 -0.6(7) . . . . ?
C01G C01G C01H C01C -176.4(6) 2_676 . . . ?
C01G C01G C01H C01D 3.1(10) 2_676 . . . ?
C01H C01D C01I N00C 1.2(8) . . . . ?
C01I N00C C018 C01C 2.1(7) . . . . ?
C01I C01D C01H C01C 2.2(7) . . . . ?
C01I C01D C01H C01G -177.3(5) . . . . ?
C01J N1 C019 O00A -178.8(5) . . . . ?
C01K N1 C019 O00A 1.2(8) . . . . ?

_olex2_submission_original_sample_id KL-48_dpe
_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_KL-53
_database_code_depnum_ccdc_archive 'CCDC 2377925'
loop_
_audit_author_name
_audit_author_address
'Andrei S. Potapov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H50 Cd2 N6 O11'
_chemical_formula_weight         1255.86

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

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

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

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

_cell_length_a                   8.8208(4)
_cell_length_b                   9.4521(6)
_cell_length_c                   33.3336(17)
_cell_angle_alpha                82.639(2)
_cell_angle_beta                 89.466(2)
_cell_angle_gamma                71.506(2)
_cell_volume                     2612.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5169
_cell_measurement_theta_min      2.2921
_cell_measurement_theta_max      25.8814

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.885
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            26391
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.849
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10674
_reflns_number_gt                7703
_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       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00041(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10674
_refine_ls_number_parameters     762
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5295(5) -0.6050(5) 0.27594(12) 0.0244(9) Uani 1 1 d . . . . .
H1 H 0.457602 -0.527972 0.288924 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5456(5) -0.7529(5) 0.29001(13) 0.0307(11) Uani 1 1 d . . . . .
H2 H 0.487734 -0.777493 0.312560 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6473(5) -0.8640(5) 0.27061(13) 0.0333(11) Uani 1 1 d . . . . .
H3 H 0.658098 -0.966636 0.279115 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7336(5) -0.8254(5) 0.23869(12) 0.0286(10) Uani 1 1 d . . . . .
H4 H 0.805523 -0.901028 0.225288 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7136(5) -0.6745(5) 0.22649(11) 0.0199(9) Uani 1 1 d . . . . .
C6 C 0.2748(5) 1.1384(5) 0.21682(11) 0.0257(10) Uani 1 1 d . . . . .
H6 H 0.328966 1.059369 0.201801 0.031 Uiso 1 1 calc R U . . .
C7 C 0.2868(5) 1.2788(5) 0.20516(12) 0.0269(10) Uani 1 1 d . . . . .
H7 H 0.349461 1.295888 0.182860 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2068(5) 1.3938(5) 0.22624(12) 0.0275(10) Uani 1 1 d . . . . .
H8 H 0.212277 1.492299 0.218457 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1177(5) 1.3657(5) 0.25908(12) 0.0250(9) Uani 1 1 d . . . . .
H9 H 0.061491 1.443754 0.274184 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1133(4) 1.2191(4) 0.26921(11) 0.0186(8) Uani 1 1 d . . . . .
C11 C 0.8065(5) -0.6242(5) 0.19343(11) 0.0216(9) Uani 1 1 d . . . . .
C12 C 0.8767(5) -0.4277(5) 0.15820(12) 0.0329(11) Uani 1 1 d . . . . .
H12 H 0.869538 -0.324418 0.154701 0.039 Uiso 1 1 calc R U . . .
C13 C 0.9724(5) -0.5213(6) 0.13278(13) 0.0354(11) Uani 1 1 d . . . . .
H13 H 1.028006 -0.482835 0.111832 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9848(5) -0.6710(5) 0.13856(13) 0.0338(11) Uani 1 1 d . . . . .
H14 H 1.048972 -0.737553 0.121421 0.041 Uiso 1 1 calc R U . . .
C15 C 0.9038(5) -0.7243(5) 0.16939(12) 0.0279(10) Uani 1 1 d . . . . .
H15 H 0.914159 -0.828282 0.174170 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6219(5) -0.0834(4) 0.16872(11) 0.0192(9) Uani 1 1 d . . . . .
C17 C 0.5991(4) 0.0363(4) 0.13326(10) 0.0180(8) Uani 1 1 d . . . . .
C18 C 0.7280(5) 0.0783(4) 0.11785(11) 0.0208(9) Uani 1 1 d . . . . .
H18 H 0.831845 0.030929 0.129934 0.025 Uiso 1 1 calc R U . . .
C19 C 0.7048(5) 0.1898(5) 0.08470(11) 0.0231(9) Uani 1 1 d . . . . .
H19 H 0.793880 0.214660 0.073435 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5534(5) 0.2644(4) 0.06814(11) 0.0205(9) Uani 1 1 d . . . . .
C21 C 0.4237(5) 0.2219(5) 0.08352(11) 0.0228(9) Uani 1 1 d . . . . .
H21 H 0.319043 0.272447 0.072265 0.027 Uiso 1 1 calc R U . . .
C22 C 0.4484(5) 0.1063(5) 0.11508(11) 0.0218(9) Uani 1 1 d . . . . .
H22 H 0.361025 0.074314 0.124485 0.026 Uiso 1 1 calc R U . . .
C23 C 0.5842(5) -0.2348(4) 0.30088(11) 0.0175(8) Uani 1 1 d . . . . .
C24 C 0.5683(4) -0.1820(4) 0.34159(11) 0.0171(8) Uani 1 1 d . . . . .
C25 C 0.4314(5) -0.0714(5) 0.35093(11) 0.0224(9) Uani 1 1 d . . . . .
H25 H 0.346647 -0.029378 0.331210 0.027 Uiso 1 1 calc R U . . .
C26 C 0.4159(5) -0.0212(5) 0.38835(11) 0.0211(9) Uani 1 1 d . . . . .
H26 H 0.320335 0.054091 0.393982 0.025 Uiso 1 1 calc R U . . .
C27 C 0.5380(5) -0.0791(4) 0.41801(11) 0.0187(9) Uani 1 1 d . . . . .
C28 C 0.6769(5) -0.1895(5) 0.40814(11) 0.0220(9) Uani 1 1 d . . . . .
H28 H 0.762760 -0.230512 0.427597 0.026 Uiso 1 1 calc R U . . .
C29 C 0.6916(4) -0.2400(5) 0.37071(11) 0.0208(9) Uani 1 1 d . . . . .
H29 H 0.786855 -0.315108 0.364853 0.025 Uiso 1 1 calc R U . . .
C30 C 0.2129(5) 0.7942(5) 0.18516(11) 0.0199(9) Uani 1 1 d . . . . .
C31 C 0.2610(4) 0.7187(4) 0.14787(10) 0.0166(8) Uani 1 1 d . . . . .
C32 C 0.1745(5) 0.7778(5) 0.11135(11) 0.0248(9) Uani 1 1 d . . . . .
H32 H 0.080389 0.862398 0.110383 0.030 Uiso 1 1 calc R U . . .
C33 C 0.2256(5) 0.7133(5) 0.07645(11) 0.0243(9) Uani 1 1 d . . . . .
H33 H 0.162846 0.752191 0.052118 0.029 Uiso 1 1 calc R U . . .
C34 C 0.3658(5) 0.5938(5) 0.07610(11) 0.0201(9) Uani 1 1 d . . . . .
C35 C 0.4508(5) 0.5353(4) 0.11296(11) 0.0210(9) Uani 1 1 d . . . . .
H35 H 0.547393 0.453370 0.113846 0.025 Uiso 1 1 calc R U . . .
C36 C 0.3961(5) 0.5949(4) 0.14807(11) 0.0206(9) Uani 1 1 d . . . . .
H36 H 0.452797 0.549659 0.172952 0.025 Uiso 1 1 calc R U . . .
C37 C 0.1753(5) 0.6038(4) 0.33789(11) 0.0201(9) Uani 1 1 d . . . . .
C38 C 0.2475(5) 0.4810(4) 0.37259(11) 0.0193(9) Uani 1 1 d . . . . .
C39 C 0.4110(5) 0.4233(5) 0.38067(11) 0.0244(10) Uani 1 1 d . . . . .
H39 H 0.481109 0.465134 0.365170 0.029 Uiso 1 1 calc R U . . .
C40 C 0.4726(5) 0.3048(5) 0.41130(11) 0.0218(9) Uani 1 1 d . . . . .
H40 H 0.585026 0.264888 0.416221 0.026 Uiso 1 1 calc R U . . .
C41 C 0.3718(4) 0.2434(4) 0.43500(10) 0.0181(8) Uani 1 1 d . . . . .
C42 C 0.2077(5) 0.3052(4) 0.42786(11) 0.0223(9) Uani 1 1 d . . . . .
H42 H 0.137298 0.267520 0.444453 0.027 Uiso 1 1 calc R U . . .
C43 C 0.1455(5) 0.4221(5) 0.39653(11) 0.0224(9) Uani 1 1 d . . . . .
H43 H 0.033130 0.461830 0.391459 0.027 Uiso 1 1 calc R U . . .
C44 C 0.0242(4) 1.1787(5) 0.30496(11) 0.0193(9) Uani 1 1 d . . . . .
C45 C -0.0648(5) 1.2846(5) 0.32874(12) 0.0277(10) Uani 1 1 d . . . . .
H45 H -0.074988 1.388026 0.322018 0.033 Uiso 1 1 calc R U . . .
C46 C -0.1377(5) 1.2372(5) 0.36214(13) 0.0346(11) Uani 1 1 d . . . . .
H46 H -0.195151 1.306987 0.379400 0.041 Uiso 1 1 calc R U . . .
C47 C -0.1265(5) 1.0881(5) 0.37023(13) 0.0328(11) Uani 1 1 d . . . . .
H47 H -0.177681 1.053811 0.392878 0.039 Uiso 1 1 calc R U . . .
C48 C -0.0406(5) 0.9891(5) 0.34525(12) 0.0272(10) Uani 1 1 d . . . . .
H48 H -0.035268 0.886457 0.350776 0.033 Uiso 1 1 calc R U . . .
C49 C 0.5247(5) 0.3900(5) 0.03441(11) 0.0213(9) Uani 1 1 d . . . . .
C50 C 0.4313(5) 0.5384(5) 0.03761(11) 0.0216(9) Uani 1 1 d . . . . .
C51 C 0.5922(5) 0.3560(5) -0.00257(11) 0.0254(10) Uani 1 1 d . . . . .
H51 H 0.657960 0.255651 -0.004195 0.030 Uiso 1 1 calc R U . . .
C52 C 0.5190(4) -0.0321(4) 0.45942(10) 0.0175(8) Uani 1 1 d . . . . .
C53 C 0.4198(4) 0.1434(5) 0.50730(11) 0.0199(9) Uani 1 1 d . . . . .
H53 H 0.363908 0.243033 0.512350 0.024 Uiso 1 1 calc R U . . .
C54 C 0.4374(4) 0.1143(4) 0.46723(11) 0.0186(9) Uani 1 1 d . . . . .
C55 C -0.1673(8) 1.1558(9) 0.49561(19) 0.0714(18) Uani 1 1 d . U . . .
H55 H -0.158724 1.060059 0.510066 0.086 Uiso 1 1 calc R U . . .
C56 C -0.2054(13) 1.2463(11) 0.5598(2) 0.152(4) Uani 1 1 d . U . . .
H56A H -0.309111 1.308452 0.568390 0.227 Uiso 1 1 calc R U . . .
H56B H -0.119714 1.274788 0.571600 0.227 Uiso 1 1 calc R U . . .
H56C H -0.190909 1.139987 0.569074 0.227 Uiso 1 1 calc R U . . .
C57 C -0.2183(15) 1.4119(11) 0.4939(4) 0.193(5) Uani 1 1 d . U . . .
H57A H -0.136807 1.451855 0.503128 0.289 Uiso 1 1 calc R U . . .
H57B H -0.324908 1.481295 0.497875 0.289 Uiso 1 1 calc R U . . .
H57C H -0.205595 1.400993 0.465107 0.289 Uiso 1 1 calc R U . . .
Cd1 Cd 0.59315(3) -0.31901(3) 0.22597(2) 0.01784(9) Uani 1 1 d . . . . .
Cd2 Cd 0.18325(3) 0.86227(3) 0.26831(2) 0.01683(9) Uani 1 1 d . . . . .
N1 N 0.6111(4) -0.5652(4) 0.24474(9) 0.0199(7) Uani 1 1 d . . . . .
N2 N 0.1902(4) 1.1075(4) 0.24836(9) 0.0184(7) Uani 1 1 d . . . . .
N3 N 0.7934(4) -0.4776(4) 0.18775(10) 0.0249(8) Uani 1 1 d . . . . .
N4 N 0.0365(4) 1.0315(4) 0.31321(9) 0.0212(7) Uani 1 1 d . . . . .
N5 N -0.2004(8) 1.2691(7) 0.51652(18) 0.0844(17) Uani 1 1 d . U . . .
O1 O 0.2665(3) 0.6702(3) 0.32020(7) 0.0226(6) Uani 1 1 d . . . . .
O2 O 0.4699(3) -0.1697(3) 0.27463(7) 0.0200(6) Uani 1 1 d . . . . .
O3 O 0.5152(3) -0.1470(3) 0.17254(8) 0.0251(7) Uani 1 1 d . . . . .
O4 O 0.7053(3) -0.3346(3) 0.29230(7) 0.0253(7) Uani 1 1 d . . . . .
O5 O 0.2941(3) 0.7260(3) 0.21814(7) 0.0184(6) Uani 1 1 d . . . . .
O6 O -0.0496(4) 0.8127(4) 0.25897(10) 0.0397(10) Uani 1 1 d . . . . .
H1B H -0.063(6) 0.751(6) 0.2734(16) 0.060 Uiso 1 1 d . U . . .
H1A H -0.097(6) 0.823(6) 0.2393(16) 0.060 Uiso 1 1 d . U . . .
O7 O 0.7409(3) -0.1176(3) 0.19217(8) 0.0290(7) Uani 1 1 d . . . . .
O8 O 0.1020(3) 0.9135(3) 0.18344(8) 0.0258(7) Uani 1 1 d . . . . .
O9 O 0.0306(3) 0.6302(3) 0.32905(8) 0.0286(7) Uani 1 1 d . . . . .
O10 O -0.1469(6) 1.1611(7) 0.46006(14) 0.1032(18) Uani 1 1 d . U . . .
N101 N -0.2021(8) 0.7882(8) 0.01552(19) 0.0867(17) Uani 1 1 d D U . . .
C103 C -0.2689(19) 0.756(2) 0.0529(4) 0.088(5) Uani 0.5 1 d D U P A 1
H10D H -0.266538 0.650905 0.056617 0.133 Uiso 0.5 1 calc R U P A 1
H10E H -0.379810 0.822197 0.053170 0.133 Uiso 0.5 1 calc R U P A 1
H10F H -0.206690 0.773061 0.074994 0.133 Uiso 0.5 1 calc R U P A 1
C102 C -0.227(3) 0.9398(14) -0.0002(6) 0.132(7) Uani 0.5 1 d D U P A 1
H10A H -0.194950 0.945888 -0.028391 0.198 Uiso 0.5 1 calc R U P A 1
H10B H -0.162795 0.981540 0.015816 0.198 Uiso 0.5 1 calc R U P A 1
H10C H -0.340447 0.997472 0.001209 0.198 Uiso 0.5 1 calc R U P A 1
O101 O -0.0406(14) 0.6760(14) -0.0349(4) 0.088(4) Uani 0.5 1 d D U P A 1
C101 C -0.1103(18) 0.6763(18) -0.0051(5) 0.079(4) Uani 0.5 1 d D U P A 1
H101 H -0.101999 0.578204 0.007600 0.095 Uiso 0.5 1 calc R U P A 1
C203 C -0.331(2) 0.834(3) 0.0417(6) 0.152(8) Uani 0.5 1 d D U P A 2
H20A H -0.416516 0.919502 0.027525 0.228 Uiso 0.5 1 calc R U P A 2
H20B H -0.294076 0.864842 0.065765 0.228 Uiso 0.5 1 calc R U P A 2
H20C H -0.372709 0.750544 0.049800 0.228 Uiso 0.5 1 calc R U P A 2
O201 O -0.0476(18) 0.789(2) -0.0322(5) 0.164(7) Uani 0.5 1 d D U P A 2
C201 C -0.137(2) 0.868(2) -0.0128(5) 0.116(5) Uani 0.5 1 d D U P A 2
H201 H -0.162614 0.973893 -0.016124 0.139 Uiso 0.5 1 calc R U P A 2
C202 C -0.164(2) 0.6290(14) 0.0214(6) 0.136(7) Uani 0.5 1 d D U P A 2
H20D H -0.217859 0.597873 0.000258 0.205 Uiso 0.5 1 calc R U P A 2
H20E H -0.199083 0.596976 0.048004 0.205 Uiso 0.5 1 calc R U P A 2
H20F H -0.047804 0.582389 0.020047 0.205 Uiso 0.5 1 calc R 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
C1 N1 1.341(5) . ?
C1 C2 1.379(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.347(5) . ?
C5 C11 1.486(5) . ?
C6 N2 1.338(5) . ?
C6 C7 1.370(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.334(5) . ?
C10 C44 1.497(5) . ?
C11 N3 1.341(5) . ?
C11 C15 1.393(6) . ?
C12 N3 1.349(5) . ?
C12 C13 1.385(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 O7 1.246(4) . ?
C16 O3 1.265(4) . ?
C16 C17 1.495(5) . ?
C17 C22 1.388(5) . ?
C17 C18 1.392(5) . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(5) . ?
C20 C49 1.487(5) . ?
C21 C22 1.381(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 O4 1.240(5) . ?
C23 O2 1.283(4) . ?
C23 C24 1.495(5) . ?
C23 Cd1 2.709(4) . ?
C24 C25 1.387(5) . ?
C24 C29 1.389(5) . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(5) . ?
C27 C52 1.495(5) . ?
C28 C29 1.382(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 O8 1.232(5) . ?
C30 O5 1.295(4) . ?
C30 C31 1.503(5) . ?
C31 C36 1.379(5) . ?
C31 C32 1.396(5) . ?
C32 C33 1.388(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(5) . ?
C34 C50 1.490(5) . ?
C35 C36 1.381(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O9 1.251(5) . ?
C37 O1 1.267(4) . ?
C37 C38 1.514(5) . ?
C38 C39 1.385(5) . ?
C38 C43 1.396(5) . ?
C39 C40 1.387(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(5) . ?
C41 C54 1.485(5) . ?
C42 C43 1.394(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 N4 1.353(5) . ?
C44 C45 1.393(5) . ?
C45 C46 1.377(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.373(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(6) . ?
C47 H47 0.9500 . ?
C48 N4 1.347(5) . ?
C48 H48 0.9500 . ?
C49 C51 1.394(5) . ?
C49 C50 1.401(5) . ?
C50 C51 1.407(5) 2_665 ?
C51 H51 0.9500 . ?
C52 C54 1.400(5) . ?
C52 C53 1.407(5) 2_656 ?
C53 C54 1.395(5) . ?
C53 H53 0.9500 . ?
C55 O10 1.194(6) . ?
C55 N5 1.306(8) . ?
C55 H55 0.9500 . ?
C56 N5 1.434(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N5 1.422(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
Cd1 O3 2.205(3) . ?
Cd1 N1 2.286(3) . ?
Cd1 O2 2.320(3) . ?
Cd1 O4 2.399(2) . ?
Cd1 N3 2.400(3) . ?
Cd1 O5 2.546(2) 1_545 ?
Cd2 O5 2.266(2) . ?
Cd2 O6 2.280(3) . ?
Cd2 O1 2.280(2) . ?
Cd2 N2 2.348(3) . ?
Cd2 N4 2.395(3) . ?
Cd2 O2 2.457(2) 1_565 ?
O6 H1B 0.74(5) . ?
O6 H1A 0.76(5) . ?
N101 C201 1.364(13) . ?
N101 C101 1.371(13) . ?
N101 C102 1.409(9) . ?
N101 C103 1.414(9) . ?
N101 C203 1.419(10) . ?
N101 C202 1.421(10) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
O101 C101 1.162(13) . ?
C101 H101 0.9500 . ?
C203 H20A 0.9800 . ?
C203 H20B 0.9800 . ?
C203 H20C 0.9800 . ?
O201 C201 1.154(13) . ?
C201 H201 0.9500 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?

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 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 C11 116.2(3) . . ?
C4 C5 C11 122.2(4) . . ?
N2 C6 C7 123.1(4) . . ?
N2 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C8 C7 C6 118.8(4) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 117.9(4) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 122.3(4) . . ?
N2 C10 C44 116.6(3) . . ?
C9 C10 C44 121.2(4) . . ?
N3 C11 C15 121.2(4) . . ?
N3 C11 C5 117.1(4) . . ?
C15 C11 C5 121.7(4) . . ?
N3 C12 C13 122.5(4) . . ?
N3 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C14 C13 C12 118.4(4) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C11 119.3(4) . . ?
C14 C15 H15 120.3 . . ?
C11 C15 H15 120.3 . . ?
O7 C16 O3 123.5(4) . . ?
O7 C16 C17 120.8(3) . . ?
O3 C16 C17 115.7(3) . . ?
C22 C17 C18 119.2(3) . . ?
C22 C17 C16 120.1(3) . . ?
C18 C17 C16 120.7(3) . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 C49 121.3(3) . . ?
C21 C20 C49 119.2(4) . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 120.9(4) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
O4 C23 O2 121.0(3) . . ?
O4 C23 C24 121.4(3) . . ?
O2 C23 C24 117.5(3) . . ?
O4 C23 Cd1 62.30(19) . . ?
O2 C23 Cd1 58.80(18) . . ?
C24 C23 Cd1 176.3(3) . . ?
C25 C24 C29 118.3(3) . . ?
C25 C24 C23 120.8(3) . . ?
C29 C24 C23 120.9(3) . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 121.1(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 117.3(3) . . ?
C26 C27 C52 121.6(3) . . ?
C28 C27 C52 121.0(3) . . ?
C29 C28 C27 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C24 120.7(4) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
O8 C30 O5 123.6(4) . . ?
O8 C30 C31 120.4(3) . . ?
O5 C30 C31 116.0(4) . . ?
C36 C31 C32 118.1(3) . . ?
C36 C31 C30 121.3(3) . . ?
C32 C31 C30 120.5(4) . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 121.8(4) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 117.3(3) . . ?
C33 C34 C50 121.5(3) . . ?
C35 C34 C50 121.0(4) . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C31 C36 C35 121.6(4) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
O9 C37 O1 125.7(3) . . ?
O9 C37 C38 116.9(3) . . ?
O1 C37 C38 117.4(3) . . ?
C39 C38 C43 119.2(3) . . ?
C39 C38 C37 122.2(3) . . ?
C43 C38 C37 118.5(3) . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 120.9(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 118.7(3) . . ?
C42 C41 C54 120.2(3) . . ?
C40 C41 C54 121.1(3) . . ?
C41 C42 C43 120.5(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C38 120.3(4) . . ?
C42 C43 H43 119.9 . . ?
C38 C43 H43 119.9 . . ?
N4 C44 C45 121.6(4) . . ?
N4 C44 C10 115.8(3) . . ?
C45 C44 C10 122.6(4) . . ?
C46 C45 C44 119.0(4) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C47 C46 C45 119.3(4) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C48 C47 C46 119.3(4) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
N4 C48 C47 122.7(4) . . ?
N4 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
C51 C49 C50 118.8(3) . . ?
C51 C49 C20 117.6(4) . . ?
C50 C49 C20 123.6(3) . . ?
C49 C50 C51 117.4(3) . 2_665 ?
C49 C50 C34 124.5(3) . . ?
C51 C50 C34 118.0(4) 2_665 . ?
C49 C51 C50 123.8(4) . 2_665 ?
C49 C51 H51 118.1 . . ?
C50 C51 H51 118.1 2_665 . ?
C54 C52 C53 117.9(3) . 2_656 ?
C54 C52 C27 124.0(3) . . ?
C53 C52 C27 118.0(4) 2_656 . ?
C54 C53 C52 123.1(4) . 2_656 ?
C54 C53 H53 118.5 . . ?
C52 C53 H53 118.5 2_656 . ?
C53 C54 C52 119.0(3) . . ?
C53 C54 C41 117.4(4) . . ?
C52 C54 C41 123.6(3) . . ?
O10 C55 N5 126.2(8) . . ?
O10 C55 H55 116.9 . . ?
N5 C55 H55 116.9 . . ?
N5 C56 H56A 109.5 . . ?
N5 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N5 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N5 C57 H57A 109.5 . . ?
N5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O3 Cd1 N1 138.29(11) . . ?
O3 Cd1 O2 97.77(10) . . ?
N1 Cd1 O2 111.48(10) . . ?
O3 Cd1 O4 136.74(10) . . ?
N1 Cd1 O4 84.96(10) . . ?
O2 Cd1 O4 55.43(9) . . ?
O3 Cd1 N3 90.97(11) . . ?
N1 Cd1 N3 70.18(11) . . ?
O2 Cd1 N3 162.04(10) . . ?
O4 Cd1 N3 107.99(10) . . ?
O3 Cd1 O5 75.44(9) . 1_545 ?
N1 Cd1 O5 85.12(10) . 1_545 ?
O2 Cd1 O5 73.06(8) . 1_545 ?
O4 Cd1 O5 118.62(8) . 1_545 ?
N3 Cd1 O5 124.55(10) . 1_545 ?
O3 Cd1 C23 120.03(11) . . ?
N1 Cd1 C23 98.19(11) . . ?
O2 Cd1 C23 28.22(10) . . ?
O4 Cd1 C23 27.23(10) . . ?
N3 Cd1 C23 135.01(12) . . ?
O5 Cd1 C23 96.11(10) 1_545 . ?
O5 Cd2 O6 90.10(12) . . ?
O5 Cd2 O1 96.58(9) . . ?
O6 Cd2 O1 92.07(10) . . ?
O5 Cd2 N2 106.54(10) . . ?
O6 Cd2 N2 118.64(12) . . ?
O1 Cd2 N2 140.70(10) . . ?
O5 Cd2 N4 170.93(10) . . ?
O6 Cd2 N4 85.64(13) . . ?
O1 Cd2 N4 91.58(10) . . ?
N2 Cd2 N4 68.86(11) . . ?
O5 Cd2 O2 75.71(9) . 1_565 ?
O6 Cd2 O2 161.40(12) . 1_565 ?
O1 Cd2 O2 77.96(9) . 1_565 ?
N2 Cd2 O2 77.58(10) . 1_565 ?
N4 Cd2 O2 110.03(10) . 1_565 ?
C1 N1 C5 118.5(3) . . ?
C1 N1 Cd1 121.0(3) . . ?
C5 N1 Cd1 120.2(2) . . ?
C10 N2 C6 118.3(3) . . ?
C10 N2 Cd2 120.3(2) . . ?
C6 N2 Cd2 121.3(3) . . ?
C11 N3 C12 118.9(4) . . ?
C11 N3 Cd1 115.8(3) . . ?
C12 N3 Cd1 124.8(3) . . ?
C48 N4 C44 118.1(3) . . ?
C48 N4 Cd2 123.4(3) . . ?
C44 N4 Cd2 118.4(2) . . ?
C55 N5 C57 115.7(7) . . ?
C55 N5 C56 121.1(7) . . ?
C57 N5 C56 123.0(7) . . ?
C37 O1 Cd2 123.7(2) . . ?
C23 O2 Cd1 93.0(2) . . ?
C23 O2 Cd2 136.9(2) . 1_545 ?
Cd1 O2 Cd2 106.15(10) . 1_545 ?
C16 O3 Cd1 105.2(2) . . ?
C23 O4 Cd1 90.5(2) . . ?
C30 O5 Cd2 106.7(2) . . ?
C30 O5 Cd1 122.3(2) . 1_565 ?
Cd2 O5 Cd1 104.96(9) . 1_565 ?
Cd2 O6 H1B 116(4) . . ?
Cd2 O6 H1A 128(4) . . ?
H1B O6 H1A 110(6) . . ?
C101 N101 C102 119.4(12) . . ?
C101 N101 C103 121.9(12) . . ?
C102 N101 C103 118.6(13) . . ?
C201 N101 C203 132.0(15) . . ?
C201 N101 C202 125.1(14) . . ?
C203 N101 C202 102.5(15) . . ?
N101 C103 H10D 109.4 . . ?
N101 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
N101 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
N101 C102 H10A 109.5 . . ?
N101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
N101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
O101 C101 N101 133.7(16) . . ?
O101 C101 H101 113.2 . . ?
N101 C101 H101 113.2 . . ?
N101 C203 H20A 109.5 . . ?
N101 C203 H20B 109.5 . . ?
H20A C203 H20B 109.5 . . ?
N101 C203 H20C 109.5 . . ?
H20A C203 H20C 109.5 . . ?
H20B C203 H20C 109.5 . . ?
O201 C201 N101 111.5(17) . . ?
O201 C201 H201 124.2 . . ?
N101 C201 H201 124.2 . . ?
N101 C202 H20D 109.5 . . ?
N101 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
N101 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.109


_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

