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

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

data_text

_audit_block_doi                 10.5517/ccdc.csd.cc27wj6w
_database_code_depnum_ccdc_archive 'CCDC 2082028'
loop_
_audit_author_name
_audit_author_address
'Song Xing'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2022-07-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.05.01 svn.r6f5a8f70 for OlexSys, GUI svn.r6320)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H50 Cd3 N4 O14'
_chemical_formula_sum            'C68 H50 Cd3 N4 O14'
_chemical_formula_weight         1484.32
_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                   12.0541(15)
_cell_length_b                   12.5825(13)
_cell_length_c                   13.7766(16)
_cell_angle_alpha                79.249(5)
_cell_angle_beta                 81.329(6)
_cell_angle_gamma                83.791(6)
_cell_volume                     2022.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36815
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.102
_diffrn_reflns_theta_max         25.102
_diffrn_reflns_theta_min         2.439
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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           0.9
_diffrn_source_power             0.0405
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5420
_reflns_number_total             7161
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+1.1711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0808
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B)
1.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00J(H00J), C00P(H00P), C00R(H00R), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C018(H018), C019(H019)
;
_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 1.15991(2) -0.00188(2) 0.22486(2) 0.03205(8) Uani 1 1 d . . . . .
Cd02 Cd 1.000000 0.000000 0.000000 0.03532(10) Uani 1 2 d S . P . .
O003 O 0.14633(18) 0.06488(18) 1.06085(15) 0.0370(5) Uani 1 1 d . . . . .
O004 O 0.8954(2) 0.0317(2) 0.13692(18) 0.0530(7) Uani 1 1 d . . . . .
O005 O 0.97899(19) -0.03431(19) 0.27180(18) 0.0475(6) Uani 1 1 d . . . . .
O006 O 0.2441(2) 0.86934(18) 0.33173(19) 0.0539(7) Uani 1 1 d . . . . .
O007 O 0.2078(2) 0.80764(19) 0.2040(2) 0.0596(7) Uani 1 1 d . . . . .
O008 O 0.3165(2) 0.0539(2) 1.09935(18) 0.0533(7) Uani 1 1 d . . . . .
N00A N 1.1455(2) 0.1271(2) 0.3200(2) 0.0451(7) Uani 1 1 d . . . . .
C00B C 0.7911(3) 0.0422(2) 0.2925(2) 0.0314(7) Uani 1 1 d . . . . .
C00C C 0.4064(2) 0.2263(2) 0.6206(2) 0.0297(7) Uani 1 1 d . . . . .
C00D C 0.3987(3) 0.3644(2) 0.4722(2) 0.0297(7) Uani 1 1 d . . . . .
C00E C 0.3688(3) 0.1895(2) 0.7277(2) 0.0308(7) Uani 1 1 d . . . . .
C00F C 0.3668(3) 0.3283(2) 0.5731(2) 0.0321(7) Uani 1 1 d . . . . .
H00F H 0.317888 0.372945 0.609941 0.039 Uiso 1 1 calc R U . . .
C00G C 0.6053(3) 0.1327(2) 0.4068(2) 0.0313(7) Uani 1 1 d . . . . .
C00H C 0.4806(3) 0.1615(2) 0.5648(2) 0.0305(7) Uani 1 1 d . . . . .
H00H H 0.507489 0.093378 0.595543 0.037 Uiso 1 1 calc R U . . .
C00I C 0.8971(3) 0.0086(3) 0.2291(3) 0.0360(8) Uani 1 1 d . . . . .
C00J C 0.4731(3) 0.2972(2) 0.4185(2) 0.0323(7) Uani 1 1 d . . . . .
H00J H 0.494693 0.320392 0.350795 0.039 Uiso 1 1 calc R U . . .
C00K C 0.2509(3) 0.0761(2) 1.0358(2) 0.0343(7) Uani 1 1 d . . . . .
C00L C 0.2423(3) 0.7931(3) 0.2863(3) 0.0366(8) Uani 1 1 d . . . . .
C00M C 0.5158(3) 0.1960(2) 0.4639(2) 0.0297(7) Uani 1 1 d . . . . .
C00N C 0.3578(3) 0.4738(2) 0.4236(2) 0.0318(7) Uani 1 1 d . . . . .
C00O C 0.2836(3) 0.6810(2) 0.3329(2) 0.0334(7) Uani 1 1 d . . . . .
C00P C 0.7859(3) 0.0306(2) 0.3949(2) 0.0340(7) Uani 1 1 d . . . . .
H00P H 0.844706 -0.008113 0.426195 0.041 Uiso 1 1 calc R U . . .
N00Q N 1.0757(3) 0.2202(3) 0.4377(3) 0.0611(10) Uani 1 1 d . . . . .
C00R C 0.3462(3) 0.5608(2) 0.4737(2) 0.0350(7) Uani 1 1 d . . . . .
H00R H 0.363068 0.550089 0.538735 0.042 Uiso 1 1 calc R U . . .
C00S C 0.2935(3) 0.1173(3) 0.9294(2) 0.0347(7) Uani 1 1 d . . . . .
C00T C 0.3099(3) 0.6634(2) 0.4283(2) 0.0358(8) Uani 1 1 d . . . . .
H00T H 0.303219 0.721129 0.462878 0.043 Uiso 1 1 calc R U . . .
C00U C 0.6946(3) 0.0758(2) 0.4515(2) 0.0348(8) Uani 1 1 d . . . . .
H00U H 0.693229 0.067966 0.520132 0.042 Uiso 1 1 calc R U . . .
C00V C 0.4417(3) 0.1296(3) 0.7908(2) 0.0383(8) Uani 1 1 d . . . . .
H00V H 0.516231 0.112888 0.765607 0.046 Uiso 1 1 calc R U . . .
C00W C 0.4046(3) 0.0946(3) 0.8903(2) 0.0413(8) Uani 1 1 d . . . . .
H00W H 0.454712 0.055482 0.931579 0.050 Uiso 1 1 calc R U . . .
C00X C 0.2582(3) 0.2141(3) 0.7684(2) 0.0378(8) Uani 1 1 d . . . . .
H00X H 0.208633 0.255950 0.728140 0.045 Uiso 1 1 calc R U . . .
C00Y C 0.2209(3) 0.1777(3) 0.8674(2) 0.0388(8) Uani 1 1 d . . . . .
H00Y H 0.146247 0.193805 0.892736 0.047 Uiso 1 1 calc R U . . .
C00Z C 0.6988(3) 0.0928(3) 0.2490(3) 0.0418(8) Uani 1 1 d . . . . .
H00Z H 0.698787 0.097060 0.180883 0.050 Uiso 1 1 calc R U . . .
C010 C 0.6072(3) 0.1369(3) 0.3046(2) 0.0399(8) Uani 1 1 d . . . . .
H010 H 0.545671 0.170024 0.273756 0.048 Uiso 1 1 calc R U . . .
C011 C 0.3316(3) 0.4924(3) 0.3269(3) 0.0472(9) Uani 1 1 d . . . . .
H011 H 0.339608 0.435437 0.291407 0.057 Uiso 1 1 calc R U . . .
C012 C 0.2939(3) 0.5950(3) 0.2831(3) 0.0501(10) Uani 1 1 d . . . . .
H012 H 0.275067 0.605914 0.218769 0.060 Uiso 1 1 calc R U . . .
C013 C 1.0539(3) 0.1599(3) 0.3752(3) 0.0581(11) Uani 1 1 d . . . . .
H013 H 0.982050 0.142531 0.370608 0.070 Uiso 1 1 calc R U . . .
C014 C 1.2296(3) 0.1685(3) 0.3527(3) 0.0628(12) Uani 1 1 d . . . . .
H014 H 1.305639 0.158477 0.328790 0.075 Uiso 1 1 calc R U . . .
C015 C 1.1872(4) 0.2258(4) 0.4240(4) 0.0779(15) Uani 1 1 d . . . . .
H015 H 1.227620 0.262538 0.457766 0.093 Uiso 1 1 calc R U . . .
C016 C 1.0006(4) 0.3862(4) 0.5077(4) 0.0752(14) Uani 1 1 d . . . . .
C017 C 0.9948(4) 0.2646(4) 0.5148(4) 0.0930(18) Uani 1 1 d . . . . .
H01A H 1.010525 0.227612 0.580170 0.112 Uiso 1 1 calc R U . . .
H01B H 0.919141 0.250744 0.507323 0.112 Uiso 1 1 calc R U . . .
C018 C 1.0012(5) 0.4292(4) 0.5899(4) 0.1018(19) Uani 1 1 d . . . . .
H018 H 1.000257 0.384635 0.651908 0.122 Uiso 1 1 calc R U . . .
C019 C 0.9968(6) 0.4565(5) 0.4188(5) 0.110(2) Uani 1 1 d . . . . .
H019 H 0.992764 0.428191 0.361796 0.132 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 O003 2.283(2) 1_654 ?
Cd01 O005 2.238(2) . ?
Cd01 O006 2.242(2) 1_645 ?
Cd01 O007 2.463(2) 1_645 ?
Cd01 O008 2.428(2) 1_654 ?
Cd01 N00A 2.247(3) . ?
Cd01 C00K 2.715(3) 1_654 ?
Cd01 C00L 2.691(3) 1_645 ?
Cd02 O003 2.344(2) 1_654 ?
Cd02 O003 2.344(2) 2_656 ?
Cd02 O004 2.182(2) 2_755 ?
Cd02 O004 2.182(2) . ?
O003 C00K 1.272(4) . ?
O004 C00I 1.251(4) . ?
O005 C00I 1.247(4) . ?
O006 C00L 1.243(4) . ?
O007 C00L 1.241(4) . ?
O008 C00K 1.241(4) . ?
N00A C013 1.315(4) . ?
N00A C014 1.357(5) . ?
C00B C00I 1.504(4) . ?
C00B C00P 1.383(4) . ?
C00B C00Z 1.381(4) . ?
C00C C00E 1.478(4) . ?
C00C C00F 1.397(4) . ?
C00C C00H 1.387(4) . ?
C00D C00F 1.389(4) . ?
C00D C00J 1.392(4) . ?
C00D C00N 1.481(4) . ?
C00E C00V 1.392(4) . ?
C00E C00X 1.393(4) . ?
C00F H00F 0.9300 . ?
C00G C00M 1.486(4) . ?
C00G C00U 1.386(4) . ?
C00G C010 1.397(4) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.392(4) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.392(4) . ?
C00K C00S 1.492(4) . ?
C00L C00O 1.501(4) . ?
C00N C00R 1.384(4) . ?
C00N C011 1.387(5) . ?
C00O C00T 1.372(4) . ?
C00O C012 1.371(5) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.383(4) . ?
N00Q C013 1.321(5) . ?
N00Q C015 1.336(5) . ?
N00Q C017 1.477(5) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.382(4) . ?
C00S C00W 1.386(4) . ?
C00S C00Y 1.383(4) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00W 1.380(4) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.378(4) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.373(4) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C012 1.379(4) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C015 1.333(6) . ?
C015 H015 0.9300 . ?
C016 C017 1.523(6) . ?
C016 C018 1.344(6) . ?
C016 C019 1.374(8) . ?
C017 H01A 0.9700 . ?
C017 H01B 0.9700 . ?
C018 H018 0.9300 . ?
C018 C019 1.423(7) 2_766 ?
C019 H019 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
O003 Cd01 O007 95.99(8) 1_654 1_645 ?
O003 Cd01 O008 55.00(8) 1_654 1_654 ?
O003 Cd01 C00K 27.80(8) 1_654 1_654 ?
O003 Cd01 C00L 121.89(9) 1_654 1_645 ?
O005 Cd01 O003 97.17(8) . 1_654 ?
O005 Cd01 O006 100.97(10) . 1_645 ?
O005 Cd01 O007 90.45(9) . 1_645 ?
O005 Cd01 O008 152.07(9) . 1_654 ?
O005 Cd01 N00A 91.85(10) . . ?
O005 Cd01 C00K 124.90(10) . 1_654 ?
O005 Cd01 C00L 95.31(9) . 1_645 ?
O006 Cd01 O003 145.16(9) 1_645 1_654 ?
O006 Cd01 O007 54.67(8) 1_645 1_645 ?
O006 Cd01 O008 102.20(9) 1_645 1_654 ?
O006 Cd01 N00A 95.20(10) 1_645 . ?
O006 Cd01 C00K 125.04(10) 1_645 1_654 ?
O006 Cd01 C00L 27.30(9) 1_645 1_645 ?
O007 Cd01 C00K 93.03(9) 1_645 1_654 ?
O007 Cd01 C00L 27.42(9) 1_645 1_645 ?
O008 Cd01 O007 90.35(10) 1_654 1_645 ?
O008 Cd01 C00K 27.21(8) 1_654 1_654 ?
O008 Cd01 C00L 98.14(9) 1_654 1_645 ?
N00A Cd01 O003 113.75(10) . 1_654 ?
N00A Cd01 O007 149.60(10) . 1_645 ?
N00A Cd01 O008 101.33(10) . 1_654 ?
N00A Cd01 C00K 110.17(10) . 1_654 ?
N00A Cd01 C00L 122.28(11) . 1_645 ?
C00L Cd01 C00K 111.60(10) 1_645 1_654 ?
O003 Cd02 O003 180.00(12) 1_654 2_656 ?
O004 Cd02 O003 93.80(9) 2_755 1_654 ?
O004 Cd02 O003 86.20(9) . 1_654 ?
O004 Cd02 O003 86.20(9) 2_755 2_656 ?
O004 Cd02 O003 93.80(9) . 2_656 ?
O004 Cd02 O004 180.0 2_755 . ?
Cd01 O003 Cd02 114.11(9) 1_456 1_456 ?
C00K O003 Cd01 95.35(18) . 1_456 ?
C00K O003 Cd02 138.3(2) . 1_456 ?
C00I O004 Cd02 138.7(2) . . ?
C00I O005 Cd01 126.9(2) . . ?
C00L O006 Cd01 96.9(2) . 1_465 ?
C00L O007 Cd01 86.6(2) . 1_465 ?
C00K O008 Cd01 89.4(2) . 1_456 ?
C013 N00A Cd01 126.3(2) . . ?
C013 N00A C014 103.9(3) . . ?
C014 N00A Cd01 128.1(2) . . ?
C00P C00B C00I 121.2(3) . . ?
C00Z C00B C00I 120.5(3) . . ?
C00Z C00B C00P 118.2(3) . . ?
C00F C00C C00E 120.0(3) . . ?
C00H C00C C00E 121.5(3) . . ?
C00H C00C C00F 118.4(3) . . ?
C00F C00D C00J 118.5(3) . . ?
C00F C00D C00N 120.7(3) . . ?
C00J C00D C00N 120.7(3) . . ?
C00V C00E C00C 121.7(3) . . ?
C00V C00E C00X 117.9(3) . . ?
C00X C00E C00C 120.4(3) . . ?
C00C C00F H00F 119.3 . . ?
C00D C00F C00C 121.5(3) . . ?
C00D C00F H00F 119.3 . . ?
C00U C00G C00M 120.9(3) . . ?
C00U C00G C010 118.0(3) . . ?
C010 C00G C00M 120.8(3) . . ?
C00C C00H H00H 119.2 . . ?
C00C C00H C00M 121.6(3) . . ?
C00M C00H H00H 119.2 . . ?
O004 C00I C00B 115.6(3) . . ?
O005 C00I O004 126.3(3) . . ?
O005 C00I C00B 118.0(3) . . ?
C00D C00J H00J 119.3 . . ?
C00D C00J C00M 121.5(3) . . ?
C00M C00J H00J 119.3 . . ?
O003 C00K Cd01 56.84(15) . 1_456 ?
O003 C00K C00S 119.3(3) . . ?
O008 C00K Cd01 63.42(18) . 1_456 ?
O008 C00K O003 120.2(3) . . ?
O008 C00K C00S 120.5(3) . . ?
C00S C00K Cd01 176.0(2) . 1_456 ?
O006 C00L Cd01 55.81(16) . 1_465 ?
O006 C00L C00O 118.6(3) . . ?
O007 C00L Cd01 66.03(17) . 1_465 ?
O007 C00L O006 121.7(3) . . ?
O007 C00L C00O 119.7(3) . . ?
C00O C00L Cd01 173.2(2) . 1_465 ?
C00H C00M C00G 121.7(3) . . ?
C00H C00M C00J 118.5(3) . . ?
C00J C00M C00G 119.5(3) . . ?
C00R C00N C00D 120.4(3) . . ?
C00R C00N C011 118.2(3) . . ?
C011 C00N C00D 121.4(3) . . ?
C00T C00O C00L 119.4(3) . . ?
C012 C00O C00L 121.8(3) . . ?
C012 C00O C00T 118.8(3) . . ?
C00B C00P H00P 119.5 . . ?
C00U C00P C00B 121.0(3) . . ?
C00U C00P H00P 119.5 . . ?
C013 N00Q C015 106.7(3) . . ?
C013 N00Q C017 127.0(4) . . ?
C015 N00Q C017 126.1(4) . . ?
C00N C00R H00R 119.6 . . ?
C00T C00R C00N 120.7(3) . . ?
C00T C00R H00R 119.6 . . ?
C00W C00S C00K 121.4(3) . . ?
C00Y C00S C00K 119.8(3) . . ?
C00Y C00S C00W 118.8(3) . . ?
C00O C00T C00R 120.7(3) . . ?
C00O C00T H00T 119.7 . . ?
C00R C00T H00T 119.7 . . ?
C00G C00U H00U 119.7 . . ?
C00P C00U C00G 120.6(3) . . ?
C00P C00U H00U 119.7 . . ?
C00E C00V H00V 119.6 . . ?
C00W C00V C00E 120.8(3) . . ?
C00W C00V H00V 119.6 . . ?
C00S C00W H00W 119.7 . . ?
C00V C00W C00S 120.7(3) . . ?
C00V C00W H00W 119.7 . . ?
C00E C00X H00X 119.4 . . ?
C00Y C00X C00E 121.2(3) . . ?
C00Y C00X H00X 119.4 . . ?
C00S C00Y H00Y 119.7 . . ?
C00X C00Y C00S 120.6(3) . . ?
C00X C00Y H00Y 119.7 . . ?
C00B C00Z H00Z 119.4 . . ?
C010 C00Z C00B 121.1(3) . . ?
C010 C00Z H00Z 119.4 . . ?
C00G C010 H010 119.6 . . ?
C00Z C010 C00G 120.7(3) . . ?
C00Z C010 H010 119.6 . . ?
C00N C011 H011 119.8 . . ?
C012 C011 C00N 120.4(3) . . ?
C012 C011 H011 119.8 . . ?
C00O C012 C011 121.1(3) . . ?
C00O C012 H012 119.4 . . ?
C011 C012 H012 119.4 . . ?
N00A C013 N00Q 112.3(3) . . ?
N00A C013 H013 123.8 . . ?
N00Q C013 H013 123.8 . . ?
N00A C014 H014 124.9 . . ?
C015 C014 N00A 110.1(4) . . ?
C015 C014 H014 124.9 . . ?
N00Q C015 H015 126.5 . . ?
C014 C015 N00Q 107.0(4) . . ?
C014 C015 H015 126.5 . . ?
C018 C016 C017 120.8(6) . . ?
C018 C016 C019 117.6(5) . . ?
C019 C016 C017 121.4(4) . . ?
N00Q C017 C016 112.0(4) . . ?
N00Q C017 H01A 109.2 . . ?
N00Q C017 H01B 109.2 . . ?
C016 C017 H01A 109.2 . . ?
C016 C017 H01B 109.2 . . ?
H01A C017 H01B 107.9 . . ?
C016 C018 H018 120.2 . . ?
C016 C018 C019 119.5(6) . 2_766 ?
C019 C018 H018 120.2 2_766 . ?
C016 C019 C018 122.8(5) . 2_766 ?
C016 C019 H019 118.6 . . ?
C018 C019 H019 118.6 2_766 . ?

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 C00K O008 -2.0(3) 1_456 . . . ?
Cd01 O003 C00K C00S 178.6(2) 1_456 . . . ?
Cd01 O005 C00I O004 38.6(5) . . . . ?
Cd01 O005 C00I C00B -137.8(2) . . . . ?
Cd01 O006 C00L O007 4.7(4) 1_465 . . . ?
Cd01 O006 C00L C00O -175.6(2) 1_465 . . . ?
Cd01 O007 C00L O006 -4.2(3) 1_465 . . . ?
Cd01 O007 C00L C00O 176.1(3) 1_465 . . . ?
Cd01 O008 C00K O003 1.9(3) 1_456 . . . ?
Cd01 O008 C00K C00S -178.7(3) 1_456 . . . ?
Cd01 N00A C013 N00Q 167.2(3) . . . . ?
Cd01 N00A C014 C015 -166.6(3) . . . . ?
Cd02 O003 C00K Cd01 -136.2(3) 1_456 . . 1_456 ?
Cd02 O003 C00K O008 -138.2(3) 1_456 . . . ?
Cd02 O003 C00K C00S 42.5(4) 1_456 . . . ?
Cd02 O004 C00I O005 11.2(6) . . . . ?
Cd02 O004 C00I C00B -172.2(2) . . . . ?
O003 C00K C00S C00W -155.9(3) . . . . ?
O003 C00K C00S C00Y 22.8(5) . . . . ?
O006 C00L C00O C00T 7.4(5) . . . . ?
O006 C00L C00O C012 -173.8(3) . . . . ?
O007 C00L C00O C00T -172.9(3) . . . . ?
O007 C00L C00O C012 5.9(5) . . . . ?
O008 C00K C00S C00W 24.7(5) . . . . ?
O008 C00K C00S C00Y -156.5(3) . . . . ?
N00A C014 C015 N00Q 0.5(6) . . . . ?
C00B C00P C00U C00G 0.9(5) . . . . ?
C00B C00Z C010 C00G 0.6(5) . . . . ?
C00C C00E C00V C00W -179.1(3) . . . . ?
C00C C00E C00X C00Y 178.0(3) . . . . ?
C00C C00H C00M C00G 172.7(3) . . . . ?
C00C C00H C00M C00J -1.3(5) . . . . ?
C00D C00J C00M C00G -172.7(3) . . . . ?
C00D C00J C00M C00H 1.4(5) . . . . ?
C00D C00N C00R C00T 178.9(3) . . . . ?
C00D C00N C011 C012 -179.9(3) . . . . ?
C00E C00C C00F C00D -178.7(3) . . . . ?
C00E C00C C00H C00M 179.8(3) . . . . ?
C00E C00V C00W C00S 0.8(5) . . . . ?
C00E C00X C00Y C00S 1.4(5) . . . . ?
C00F C00C C00E C00V -142.2(3) . . . . ?
C00F C00C C00E C00X 37.8(5) . . . . ?
C00F C00C C00H C00M 0.1(5) . . . . ?
C00F C00D C00J C00M -0.4(5) . . . . ?
C00F C00D C00N C00R 37.5(5) . . . . ?
C00F C00D C00N C011 -143.4(3) . . . . ?
C00H C00C C00E C00V 38.1(5) . . . . ?
C00H C00C C00E C00X -141.9(3) . . . . ?
C00H C00C C00F C00D 1.0(5) . . . . ?
C00I C00B C00P C00U 170.4(3) . . . . ?
C00I C00B C00Z C010 -171.1(3) . . . . ?
C00J C00D C00F C00C -0.9(5) . . . . ?
C00J C00D C00N C00R -140.2(3) . . . . ?
C00J C00D C00N C011 39.0(5) . . . . ?
C00K C00S C00W C00V 177.3(3) . . . . ?
C00K C00S C00Y C00X -178.4(3) . . . . ?
C00L C00O C00T C00R 178.9(3) . . . . ?
C00L C00O C012 C011 -179.8(3) . . . . ?
C00M C00G C00U C00P -170.3(3) . . . . ?
C00M C00G C010 C00Z 169.6(3) . . . . ?
C00N C00D C00F C00C -178.6(3) . . . . ?
C00N C00D C00J C00M 177.4(3) . . . . ?
C00N C00R C00T C00O 0.6(5) . . . . ?
C00N C011 C012 C00O 1.4(6) . . . . ?
C00P C00B C00I O004 -173.8(3) . . . . ?
C00P C00B C00I O005 3.0(5) . . . . ?
C00P C00B C00Z C010 4.2(5) . . . . ?
C00R C00N C011 C012 -0.8(5) . . . . ?
C00T C00O C012 C011 -1.0(6) . . . . ?
C00U C00G C00M C00H -34.4(5) . . . . ?
C00U C00G C00M C00J 139.5(3) . . . . ?
C00U C00G C010 C00Z -4.7(5) . . . . ?
C00V C00E C00X C00Y -2.0(5) . . . . ?
C00W C00S C00Y C00X 0.3(5) . . . . ?
C00X C00E C00V C00W 0.9(5) . . . . ?
C00Y C00S C00W C00V -1.4(5) . . . . ?
C00Z C00B C00I O004 1.4(5) . . . . ?
C00Z C00B C00I O005 178.2(3) . . . . ?
C00Z C00B C00P C00U -4.9(5) . . . . ?
C010 C00G C00M C00H 151.5(3) . . . . ?
C010 C00G C00M C00J -34.6(4) . . . . ?
C010 C00G C00U C00P 4.0(5) . . . . ?
C011 C00N C00R C00T -0.2(5) . . . . ?
C012 C00O C00T C00R 0.0(5) . . . . ?
C013 N00A C014 C015 -1.1(5) . . . . ?
C013 N00Q C015 C014 0.3(6) . . . . ?
C013 N00Q C017 C016 -128.6(5) . . . . ?
C014 N00A C013 N00Q 1.3(5) . . . . ?
C015 N00Q C013 N00A -1.0(5) . . . . ?
C015 N00Q C017 C016 57.7(7) . . . . ?
C017 N00Q C013 N00A -175.7(4) . . . . ?
C017 N00Q C015 C014 175.0(4) . . . . ?
C017 C016 C018 C019 -178.1(5) . . . 2_766 ?
C017 C016 C019 C018 178.2(5) . . . 2_766 ?
C018 C016 C017 N00Q -135.0(5) . . . . ?
C018 C016 C019 C018 3.0(10) . . . 2_766 ?
C019 C016 C017 N00Q 49.9(7) . . . . ?
C019 C016 C018 C019 -2.9(10) . . . 2_766 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.870 0.500 0.000 757.6 138.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
