# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_a
_database_code_depnum_ccdc_archive 'CCDC 2162429'
loop_
_audit_author_name
_audit_author_address
'Yunfan Yan'
;fjirsm
China
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
#=====================================================================   

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        'not measured'
_chemical_name_common            '[Cu3(N3)4(bmttz)2]n'
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H12 Cu3 N34'
_chemical_formula_sum            'C8 H12 Cu3 N34 O0'
_chemical_formula_weight         775.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   14.1192(4)
_cell_length_b                   13.1679(3)
_cell_length_c                   15.5670(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.425(3)
_cell_angle_gamma                90
_cell_volume                     2876.04(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10715
_cell_measurement_theta_min      1.6060
_cell_measurement_theta_max      29.2870

_exptl_crystal_description       columnar
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             1540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    2.268
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.64381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku (Mo) X-ray Source'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18062
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.847
_diffrn_reflns_theta_max         29.471
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.784
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6277
_reflns_number_gt                5076
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0776P)²+4.1442P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6277
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.44380(3) 0.89549(3) 0.45320(3) 0.01634(13) Uani 1 1 d . . . . .
Cu3 Cu 0.02007(3) 0.47656(3) 0.81118(3) 0.01620(13) Uani 1 1 d . . . . .
Cu1 Cu 0.52552(3) 0.95382(3) 0.09012(3) 0.01686(14) Uani 1 1 d . . . . .
N102 N 0.4755(2) 0.8350(2) 0.15065(19) 0.0186(7) Uani 1 1 d . . . . .
N111 N 0.5048(2) 0.8066(2) 0.54604(18) 0.0165(6) Uani 1 1 d . . . . .
N101 N 0.5057(2) 0.8128(2) 0.23417(19) 0.0194(7) Uani 1 1 d . . . . .
N31 N 0.5646(2) 0.9699(2) 0.43268(19) 0.0161(6) Uani 1 1 d . . . . .
N202 N 0.3177(2) 0.8356(2) 0.47046(19) 0.0180(7) Uani 1 1 d . . . . .
N207 N 0.1550(2) 0.5619(2) 0.65711(19) 0.0165(6) Uani 1 1 d . . . . .
N201 N 0.3078(2) 0.7531(2) 0.52040(19) 0.0180(7) Uani 1 1 d . . . . .
N211 N 0.1560(2) 0.4643(2) 0.7859(2) 0.0177(7) Uani 1 1 d . . . . .
N105 N 0.4670(3) 0.6654(2) 0.32043(19) 0.0204(7) Uani 1 1 d . . . . .
N108 N 0.5550(2) 0.6682(2) 0.60843(18) 0.0169(7) Uani 1 1 d . . . . .
N106 N 0.4914(2) 0.7161(2) 0.39143(19) 0.0177(7) Uani 1 1 d . . . . .
N206 N 0.2096(2) 0.6286(2) 0.62276(19) 0.0184(7) Uani 1 1 d . . . . .
N21 N 0.3946(2) 0.9707(2) 0.34691(19) 0.0179(7) Uani 1 1 d . . . . .
N205 N 0.1607(2) 0.6728(2) 0.55880(19) 0.0213(7) Uani 1 1 d . . . . .
N110 N 0.5177(2) 0.8204(2) 0.63237(19) 0.0180(7) Uani 1 1 d . . . . .
N22 N 0.3372(2) 0.9291(2) 0.2931(2) 0.0194(7) Uani 1 1 d . . . . .
N11 N 0.5767(3) 1.0523(2) 0.0089(2) 0.0212(7) Uani 1 1 d . . . . .
N107 N 0.5157(2) 0.6549(2) 0.45683(18) 0.0178(7) Uani 1 1 d . . . . .
N41 N -0.0279(3) 0.4434(2) 0.69010(19) 0.0208(7) Uani 1 1 d . . . . .
N103 N 0.4138(3) 0.7694(2) 0.1149(2) 0.0236(7) Uani 1 1 d . . . . .
N109 N 0.5478(2) 0.7382(2) 0.67150(19) 0.0189(7) Uani 1 1 d . . . . .
N208 N 0.2948(2) 0.4928(2) 0.7444(2) 0.0225(7) Uani 1 1 d . . . . .
N210 N 0.2253(3) 0.4197(3) 0.8422(2) 0.0240(7) Uani 1 1 d . . . . .
N32 N 0.6400(3) 0.9207(3) 0.4445(2) 0.0233(7) Uani 1 1 d . . . . .
N104 N 0.4025(3) 0.7018(2) 0.1770(2) 0.0232(7) Uani 1 1 d . . . . .
N12 N 0.6598(3) 1.0754(3) 0.0098(2) 0.0253(8) Uani 1 1 d . . . . .
N42 N -0.1059(3) 0.4044(2) 0.6751(2) 0.0229(7) Uani 1 1 d . . . . .
N204 N 0.1712(3) 0.8176(3) 0.4705(2) 0.0260(8) Uani 1 1 d . . . . .
N203 N 0.2363(3) 0.8758(3) 0.4401(2) 0.0253(8) Uani 1 1 d . . . . .
N23 N 0.2838(3) 0.8911(3) 0.2430(2) 0.0289(8) Uani 1 1 d . . . . .
N209 N 0.3076(3) 0.4354(3) 0.8176(2) 0.0284(8) Uani 1 1 d . . . . .
C12 C 0.4592(3) 0.7286(3) 0.2501(2) 0.0187(8) Uani 1 1 d . . . . .
C13 C 0.5265(3) 0.7098(3) 0.5312(2) 0.0171(7) Uani 1 1 d . . . . .
N43 N -0.1785(3) 0.3660(3) 0.6581(2) 0.0388(10) Uani 1 1 d . . . . .
N13 N 0.7381(3) 1.0974(3) 0.0131(3) 0.0412(10) Uani 1 1 d . . . . .
C22 C 0.2151(3) 0.7437(3) 0.5200(2) 0.0200(8) Uani 1 1 d . . . . .
C23 C 0.2007(3) 0.5099(3) 0.7258(2) 0.0176(8) Uani 1 1 d . . . . .
N33 N 0.7102(3) 0.8772(3) 0.4566(3) 0.0363(9) Uani 1 1 d . . . . .
C14 C 0.5875(3) 0.5640(3) 0.6264(2) 0.0211(8) Uani 1 1 d . . . . .
H14A H 0.6492 0.5539 0.6044 0.032 Uiso 1 1 calc R U . . .
H14B H 0.5409 0.5163 0.5979 0.032 Uiso 1 1 calc R U . . .
H14C H 0.5943 0.5521 0.6889 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3756(3) 0.5198(3) 0.6990(3) 0.0336(10) Uani 1 1 d . . . . .
H24A H 0.3918 0.5914 0.7097 0.050 Uiso 1 1 calc R U . . .
H24B H 0.3592 0.5090 0.6368 0.050 Uiso 1 1 calc R U . . .
H24C H 0.4304 0.4772 0.7198 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3329(4) 0.6200(4) 0.1644(3) 0.0455(15) Uani 1 1 d . . . . .
H11A H 0.2808 0.6329 0.1995 0.068 Uiso 1 1 calc R U . . .
H11B H 0.3637 0.5554 0.1818 0.068 Uiso 1 1 calc R U . . .
H11C H 0.3075 0.6166 0.1032 0.068 Uiso 1 1 calc R U . . .
C21 C 0.0692(4) 0.8339(5) 0.4471(4) 0.0547(17) Uani 1 1 d . . . . .
H21A H 0.0521 0.9024 0.4645 0.082 Uiso 1 1 calc R U . . .
H21B H 0.0331 0.7837 0.4766 0.082 Uiso 1 1 calc R U . . .
H21C H 0.0541 0.8266 0.3844 0.082 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
Cu2 N111 1.981(3) . ?
Cu2 N21 1.986(3) . ?
Cu2 N202 1.993(3) . ?
Cu2 N31 2.023(3) . ?
Cu3 N41 1.979(3) . ?
Cu3 N211 2.008(3) . ?
Cu3 N21 2.037(3) 4_576 ?
Cu3 N31 2.050(3) 4_576 ?
Cu3 N110 2.322(3) 2_546 ?
Cu1 N11 1.992(3) 3_675 ?
Cu1 N102 1.997(3) . ?
Cu1 N11 2.001(3) . ?
Cu1 N207 2.011(3) 4_675 ?
Cu1 N41 2.255(3) 4_675 ?
N102 N103 1.305(5) . ?
N102 N101 1.354(4) . ?
N111 C13 1.336(5) . ?
N111 N110 1.348(4) . ?
N101 C12 1.326(5) . ?
N31 N32 1.243(5) . ?
N31 Cu3 2.050(3) 4_675 ?
N202 N203 1.305(5) . ?
N202 N201 1.352(4) . ?
N207 N206 1.321(4) . ?
N207 C23 1.369(5) . ?
N207 Cu1 2.011(3) 4_576 ?
N201 C22 1.315(5) . ?
N211 C23 1.330(5) . ?
N211 N210 1.371(5) . ?
N105 N106 1.304(4) . ?
N105 C12 1.370(5) . ?
N108 C13 1.342(5) . ?
N108 N109 1.359(4) . ?
N108 C14 1.463(5) . ?
N106 N107 1.313(4) . ?
N206 N205 1.285(4) . ?
N21 N22 1.228(4) . ?
N21 Cu3 2.037(3) 4_675 ?
N205 C22 1.388(5) . ?
N110 N109 1.290(4) . ?
N110 Cu3 2.322(3) 2_556 ?
N22 N23 1.138(5) . ?
N11 N12 1.211(5) . ?
N11 Cu1 1.992(3) 3_675 ?
N107 C13 1.359(5) . ?
N41 N42 1.214(5) . ?
N41 Cu1 2.255(3) 4_576 ?
N103 N104 1.337(4) . ?
N208 C23 1.347(5) . ?
N208 N209 1.362(5) . ?
N208 C24 1.452(6) . ?
N210 N209 1.280(5) . ?
N32 N33 1.142(5) . ?
N104 C12 1.363(5) . ?
N104 C11 1.457(5) . ?
N12 N13 1.139(5) . ?
N42 N43 1.146(5) . ?
N204 N203 1.325(5) . ?
N204 C22 1.349(5) . ?
N204 C21 1.461(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
N111 Cu2 N21 170.31(13) . . ?
N111 Cu2 N202 89.43(13) . . ?
N21 Cu2 N202 94.32(13) . . ?
N111 Cu2 N31 95.52(13) . . ?
N21 Cu2 N31 81.31(13) . . ?
N202 Cu2 N31 174.06(12) . . ?
N41 Cu3 N211 91.63(14) . . ?
N41 Cu3 N21 96.89(13) . 4_576 ?
N211 Cu3 N21 163.77(12) . 4_576 ?
N41 Cu3 N31 172.51(13) . 4_576 ?
N211 Cu3 N31 90.41(13) . 4_576 ?
N21 Cu3 N31 79.47(13) 4_576 4_576 ?
N41 Cu3 N110 95.54(12) . 2_546 ?
N211 Cu3 N110 105.53(12) . 2_546 ?
N21 Cu3 N110 87.43(12) 4_576 2_546 ?
N31 Cu3 N110 90.85(11) 4_576 2_546 ?
N11 Cu1 N102 93.99(13) 3_675 . ?
N11 Cu1 N11 79.55(15) 3_675 . ?
N102 Cu1 N11 167.92(13) . . ?
N11 Cu1 N207 159.20(14) 3_675 4_675 ?
N102 Cu1 N207 91.36(13) . 4_675 ?
N11 Cu1 N207 91.32(13) . 4_675 ?
N11 Cu1 N41 106.81(13) 3_675 4_675 ?
N102 Cu1 N41 88.93(12) . 4_675 ?
N11 Cu1 N41 102.66(13) . 4_675 ?
N207 Cu1 N41 93.35(12) 4_675 4_675 ?
N103 N102 N101 113.0(3) . . ?
N103 N102 Cu1 124.9(2) . . ?
N101 N102 Cu1 122.1(2) . . ?
C13 N111 N110 107.1(3) . . ?
C13 N111 Cu2 121.8(2) . . ?
N110 N111 Cu2 130.3(2) . . ?
C12 N101 N102 104.5(3) . . ?
N32 N31 Cu2 116.6(2) . . ?
N32 N31 Cu3 119.0(2) . 4_675 ?
Cu2 N31 Cu3 97.79(13) . 4_675 ?
N203 N202 N201 113.0(3) . . ?
N203 N202 Cu2 123.7(2) . . ?
N201 N202 Cu2 123.1(3) . . ?
N206 N207 C23 113.7(3) . . ?
N206 N207 Cu1 113.4(2) . 4_576 ?
C23 N207 Cu1 132.5(3) . 4_576 ?
C22 N201 N202 103.9(3) . . ?
C23 N211 N210 106.4(3) . . ?
C23 N211 Cu3 129.9(3) . . ?
N210 N211 Cu3 122.6(2) . . ?
N106 N105 C12 110.9(3) . . ?
C13 N108 N109 109.3(3) . . ?
C13 N108 C14 127.6(3) . . ?
N109 N108 C14 123.0(3) . . ?
N105 N106 N107 111.4(3) . . ?
N205 N206 N207 109.1(3) . . ?
N22 N21 Cu2 119.2(2) . . ?
N22 N21 Cu3 119.6(3) . 4_675 ?
Cu2 N21 Cu3 99.43(15) . 4_675 ?
N206 N205 C22 111.5(3) . . ?
N109 N110 N111 111.0(3) . . ?
N109 N110 Cu3 129.9(2) . 2_556 ?
N111 N110 Cu3 119.1(2) . 2_556 ?
N23 N22 N21 179.5(4) . . ?
N12 N11 Cu1 129.5(3) . 3_675 ?
N12 N11 Cu1 124.9(3) . . ?
Cu1 N11 Cu1 100.45(15) 3_675 . ?
N106 N107 C13 109.2(3) . . ?
N42 N41 Cu3 118.9(3) . . ?
N42 N41 Cu1 119.2(3) . 4_576 ?
Cu3 N41 Cu1 114.82(15) . 4_576 ?
N102 N103 N104 105.1(3) . . ?
N110 N109 N108 106.0(3) . . ?
C23 N208 N209 108.0(3) . . ?
C23 N208 C24 131.6(4) . . ?
N209 N208 C24 120.4(3) . . ?
N209 N210 N211 110.3(3) . . ?
N33 N32 N31 178.5(4) . . ?
N103 N104 C12 109.0(3) . . ?
N103 N104 C11 121.9(3) . . ?
C12 N104 C11 128.9(3) . . ?
N13 N12 N11 178.1(4) . . ?
N43 N42 N41 177.3(4) . . ?
N203 N204 C22 109.2(3) . . ?
N203 N204 C21 122.0(3) . . ?
C22 N204 C21 128.7(4) . . ?
N202 N203 N204 104.7(3) . . ?
N210 N209 N208 107.5(3) . . ?
N101 C12 N104 108.5(3) . . ?
N101 C12 N105 131.3(3) . . ?
N104 C12 N105 119.8(3) . . ?
N111 C13 N108 106.6(3) . . ?
N111 C13 N107 130.4(3) . . ?
N108 C13 N107 122.6(3) . . ?
N201 C22 N204 109.1(3) . . ?
N201 C22 N205 131.3(4) . . ?
N204 C22 N205 119.5(4) . . ?
N211 C23 N208 107.9(3) . . ?
N211 C23 N207 123.7(4) . . ?
N208 C23 N207 128.3(3) . . ?
N108 C14 H14A 109.5 . . ?
N108 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N108 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N208 C24 H24A 109.5 . . ?
N208 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N208 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N104 C11 H11A 109.5 . . ?
N104 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N104 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N204 C21 H21A 109.5 . . ?
N204 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N204 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
N103 N102 N101 C12 -0.2(4) . . . . ?
Cu1 N102 N101 C12 -178.2(2) . . . . ?
N203 N202 N201 C22 -0.2(4) . . . . ?
Cu2 N202 N201 C22 175.2(2) . . . . ?
C12 N105 N106 N107 -168.6(3) . . . . ?
C23 N207 N206 N205 179.6(3) . . . . ?
Cu1 N207 N206 N205 5.9(4) 4_576 . . . ?
N207 N206 N205 C22 -179.8(3) . . . . ?
C13 N111 N110 N109 1.3(4) . . . . ?
Cu2 N111 N110 N109 170.4(3) . . . . ?
C13 N111 N110 Cu3 -176.6(2) . . . 2_556 ?
Cu2 N111 N110 Cu3 -7.5(4) . . . 2_556 ?
N105 N106 N107 C13 -170.9(3) . . . . ?
N101 N102 N103 N104 0.3(4) . . . . ?
Cu1 N102 N103 N104 178.3(3) . . . . ?
N111 N110 N109 N108 0.0(4) . . . . ?
Cu3 N110 N109 N108 177.6(3) 2_556 . . . ?
C13 N108 N109 N110 -1.3(4) . . . . ?
C14 N108 N109 N110 179.8(3) . . . . ?
C23 N211 N210 N209 -1.0(4) . . . . ?
Cu3 N211 N210 N209 -170.0(3) . . . . ?
N102 N103 N104 C12 -0.3(4) . . . . ?
N102 N103 N104 C11 175.1(4) . . . . ?
N201 N202 N203 N204 -0.4(4) . . . . ?
Cu2 N202 N203 N204 -175.8(2) . . . . ?
C22 N204 N203 N202 0.9(4) . . . . ?
C21 N204 N203 N202 -176.5(4) . . . . ?
N211 N210 N209 N208 1.0(4) . . . . ?
C23 N208 N209 N210 -0.6(4) . . . . ?
C24 N208 N209 N210 -177.6(4) . . . . ?
N102 N101 C12 N104 0.0(4) . . . . ?
N102 N101 C12 N105 172.9(4) . . . . ?
N103 N104 C12 N101 0.2(5) . . . . ?
C11 N104 C12 N101 -174.8(5) . . . . ?
N103 N104 C12 N105 -173.7(4) . . . . ?
C11 N104 C12 N105 11.3(7) . . . . ?
N106 N105 C12 N101 32.2(6) . . . . ?
N106 N105 C12 N104 -155.5(4) . . . . ?
N110 N111 C13 N108 -2.0(4) . . . . ?
Cu2 N111 C13 N108 -172.3(2) . . . . ?
N110 N111 C13 N107 171.9(4) . . . . ?
Cu2 N111 C13 N107 1.7(6) . . . . ?
N109 N108 C13 N111 2.1(4) . . . . ?
C14 N108 C13 N111 -179.0(4) . . . . ?
N109 N108 C13 N107 -172.5(4) . . . . ?
C14 N108 C13 N107 6.4(6) . . . . ?
N106 N107 C13 N111 9.6(6) . . . . ?
N106 N107 C13 N108 -177.2(4) . . . . ?
N202 N201 C22 N204 0.7(4) . . . . ?
N202 N201 C22 N205 179.2(4) . . . . ?
N203 N204 C22 N201 -1.0(4) . . . . ?
C21 N204 C22 N201 176.1(5) . . . . ?
N203 N204 C22 N205 -179.7(3) . . . . ?
C21 N204 C22 N205 -2.6(7) . . . . ?
N206 N205 C22 N201 21.5(6) . . . . ?
N206 N205 C22 N204 -160.1(3) . . . . ?
N210 N211 C23 N208 0.6(4) . . . . ?
Cu3 N211 C23 N208 168.5(3) . . . . ?
N210 N211 C23 N207 179.0(3) . . . . ?
Cu3 N211 C23 N207 -13.1(5) . . . . ?
N209 N208 C23 N211 0.0(4) . . . . ?
C24 N208 C23 N211 176.5(4) . . . . ?
N209 N208 C23 N207 -178.4(4) . . . . ?
C24 N208 C23 N207 -1.9(7) . . . . ?
N206 N207 C23 N211 158.2(3) . . . . ?
Cu1 N207 C23 N211 -29.7(5) 4_576 . . . ?
N206 N207 C23 N208 -23.7(5) . . . . ?
Cu1 N207 C23 N208 148.4(3) 4_576 . . . ?

_refine_diff_density_max         1.959
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.135

_shelxl_version_number           2013-2

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

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2162430'
loop_
_audit_author_name
_audit_author_address
'Yunfan Yan'
;fjirsm
China
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
#=====================================================================  
_audit_creation_date             2022-01-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[Cd7(N3)10(bmttz)4]n'
_chemical_name_systematic        
;
 'not measured'
;
_chemical_formula_moiety         'C16 H24 Cd7 N74'
_chemical_formula_sum            'C16 H24 Cd7 N74'
_chemical_formula_weight         2039.89
_chemical_absolute_configuration ad
_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'

_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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   18.8663(4)
_cell_length_b                   28.4894(7)
_cell_length_c                   11.0875(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5959.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10507
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.1570
_cell_measurement_theta_min      1.7850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flaky
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13590
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.225
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  26.00   0.50    0.84    --   10.52  90.00  68.00   52
  2  ω     29.00  65.00   0.50    0.84    --   10.52  47.00 -43.00   72
  3  ω     -9.00  30.00   0.50    0.84    --  -11.30 -99.00 150.00   78
  4  ω    -74.00  20.00   0.50    0.84    --   10.52 -19.00 120.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0135026000
_diffrn_orient_matrix_UB_12      -0.0222151000
_diffrn_orient_matrix_UB_13      -0.0175464000
_diffrn_orient_matrix_UB_21      -0.0316065000
_diffrn_orient_matrix_UB_22      -0.0045110000
_diffrn_orient_matrix_UB_23      -0.0325786000
_diffrn_orient_matrix_UB_31      0.0152124000
_diffrn_orient_matrix_UB_32      0.0103038000
_diffrn_orient_matrix_UB_33      -0.0521938000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.686
_reflns_number_gt                5933
_reflns_number_total             6255
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.585
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details 
;
 Flack x determined using 2398 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6255
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.058
_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)+(0.0487P)²+28.9611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C22 \\sim C12 \\sim C23 \\sim C13 \\sim C24 \\sim C21 \\sim C11 \\sim C14:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
Uanis(N82) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C14(H14A,H14B,
 H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd4 Cd 1.000000 0.500000 0.25716(7) 0.00911(17) Uani 1 2 d S T P . .
Cd3 Cd 0.74686(3) 0.45446(2) -0.01516(6) 0.01124(13) Uani 1 1 d . . . . .
Cd1 Cd 0.44322(3) 0.39776(2) 0.50537(5) 0.01091(14) Uani 1 1 d . . . . .
Cd2 Cd 0.61287(3) 0.43906(2) 0.27076(5) 0.01164(14) Uani 1 1 d . . . . .
N204 N 0.6052(4) 0.3626(2) 0.7839(7) 0.0128(14) Uani 1 1 d . . . . .
N82 N 0.8601(4) 0.5178(3) 0.1213(6) 0.0097(15) Uani 1 1 d . U . . .
N52 N 0.6674(4) 0.5386(3) 0.3633(6) 0.0122(15) Uani 1 1 d . . . . .
N42 N 0.500000 0.500000 0.1471(9) 0.016(2) Uani 1 2 d S T P . .
N208 N 0.6281(4) 0.5853(3) 1.0079(7) 0.0141(15) Uani 1 1 d . . . . .
N205 N 0.6464(4) 0.4372(2) 0.8551(6) 0.0114(15) Uani 1 1 d . . . . .
N206 N 0.6151(4) 0.4781(3) 0.8637(6) 0.0102(14) Uani 1 1 d . . . . .
N72 N 0.8365(4) 0.3580(3) -0.0652(6) 0.0154(16) Uani 1 1 d . . . . .
N110 N 0.5416(4) 0.3716(3) 0.2504(6) 0.0147(15) Uani 1 1 d . . . . .
N101 N 0.3625(4) 0.3651(3) 0.6439(7) 0.0165(16) Uani 1 1 d . . . . .
N210 N 0.5270(4) 0.6000(3) 0.9332(7) 0.0168(16) Uani 1 1 d . . . . .
N203 N 0.5596(4) 0.3472(3) 0.6981(7) 0.0145(15) Uani 1 1 d . . . . .
N102 N 0.3330(4) 0.3789(3) 0.7511(7) 0.0204(17) Uani 1 1 d . . . . .
N71 N 0.8277(4) 0.3999(3) -0.0753(7) 0.0152(16) Uani 1 1 d . . . . .
N211 N 0.5452(4) 0.5559(3) 0.8969(7) 0.0132(15) Uani 1 1 d . . . . .
N51 N 0.6851(4) 0.4991(3) 0.3462(7) 0.0142(16) Uani 1 1 d . . . . .
N81 N 0.8023(4) 0.5030(3) 0.1260(6) 0.0138(15) Uani 1 1 d . . . . .
N201 N 0.5646(4) 0.4237(3) 0.6916(6) 0.0124(15) Uani 1 1 d . . . . .
N111 N 0.4933(4) 0.3599(3) 0.3356(6) 0.0136(15) Uani 1 1 d . . . . .
N31 N 0.5178(4) 0.4602(3) 0.4108(7) 0.0149(16) Uani 1 1 d . . . . .
N32 N 0.500000 0.500000 0.4107(9) 0.013(2) Uani 1 2 d S T P . .
N202 N 0.5359(4) 0.3844(3) 0.6449(7) 0.0140(15) Uani 1 1 d . . . . .
N41 N 0.5614(4) 0.4912(3) 0.1457(7) 0.0209(18) Uani 1 1 d . . . . .
C22 C 0.6072(4) 0.4097(3) 0.7789(7) 0.0087(15) Uani 1 1 d . U . . .
N62 N 0.7182(4) 0.3756(3) 0.1515(7) 0.0162(16) Uani 1 1 d . . . . .
N207 N 0.6497(4) 0.5078(3) 0.9311(6) 0.0105(14) Uani 1 1 d . . . . .
N61 N 0.6918(4) 0.4134(3) 0.1305(7) 0.0143(16) Uani 1 1 d . . . . .
N103 N 0.2918(4) 0.3462(3) 0.7929(7) 0.0218(18) Uani 1 1 d . . . . .
N104 N 0.2937(5) 0.3105(3) 0.7113(8) 0.0234(18) Uani 1 1 d . . . . .
N209 N 0.5759(4) 0.6175(3) 1.0012(8) 0.0206(16) Uani 1 1 d . . . . .
N83 N 0.9192(4) 0.5330(3) 0.1205(6) 0.0124(15) Uani 1 1 d . . . . .
N109 N 0.5461(5) 0.3399(3) 0.1681(8) 0.0237(19) Uani 1 1 d . . . . .
N53 N 0.6516(4) 0.5774(3) 0.3773(7) 0.0171(16) Uani 1 1 d . . . . .
N106 N 0.3980(4) 0.3142(3) 0.4582(7) 0.0196(17) Uani 1 1 d . . . . .
N73 N 0.8470(6) 0.3183(3) -0.0581(8) 0.031(2) Uani 1 1 d . . . . .
C12 C 0.3369(5) 0.3225(3) 0.6217(9) 0.0172(19) Uani 1 1 d . U . . .
N105 N 0.3519(5) 0.2933(3) 0.5233(8) 0.026(2) Uani 1 1 d . . . . .
C23 C 0.6087(4) 0.5483(3) 0.9426(8) 0.0111(17) Uani 1 1 d . U . . .
C13 C 0.4669(6) 0.3189(3) 0.3040(9) 0.021(2) Uani 1 1 d . U . . .
C24 C 0.6936(5) 0.5944(3) 1.0751(9) 0.0184(19) Uani 1 1 d . U . . .
H24A H 0.728705 0.608638 1.021219 0.028 Uiso 1 1 calc R U . . .
H24B H 0.712239 0.564738 1.106801 0.028 Uiso 1 1 calc R U . . .
H24C H 0.683623 0.615804 1.142089 0.028 Uiso 1 1 calc R U . . .
N63 N 0.7434(6) 0.3400(3) 0.1726(9) 0.031(2) Uani 1 1 d . . . . .
N108 N 0.4984(5) 0.3063(3) 0.1995(9) 0.033(2) Uani 1 1 d . . . . .
N107 N 0.4165(5) 0.2914(3) 0.3586(8) 0.026(2) Uani 1 1 d . . . . .
C21 C 0.6356(5) 0.3309(3) 0.8736(8) 0.019(2) Uani 1 1 d . U . . .
H21A H 0.618608 0.339599 0.954070 0.029 Uiso 1 1 calc R U . . .
H21B H 0.687443 0.333113 0.871389 0.029 Uiso 1 1 calc R U . . .
H21C H 0.621205 0.298565 0.855600 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2559(7) 0.2664(3) 0.7337(13) 0.042(3) Uani 1 1 d . U . . .
H11A H 0.286845 0.244812 0.778114 0.063 Uiso 1 1 calc R U . . .
H11B H 0.242464 0.252136 0.656557 0.063 Uiso 1 1 calc R U . . .
H11C H 0.213235 0.272698 0.781329 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4814(8) 0.2675(5) 0.1134(13) 0.050(4) Uani 1 1 d . U . . .
H14A H 0.443342 0.277540 0.059000 0.075 Uiso 1 1 calc R U . . .
H14B H 0.465928 0.239758 0.158657 0.075 Uiso 1 1 calc R U . . .
H14C H 0.523663 0.259695 0.066151 0.075 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
Cd4 N206 2.550(7) 8_644 ?
Cd4 N206 2.550(7) 7_554 ?
Cd4 N211 2.380(8) 7_554 ?
Cd4 N211 2.380(8) 8_644 ?
Cd4 N201 2.596(7) 8_644 ?
Cd4 N201 2.596(7) 7_554 ?
Cd4 N83 2.347(7) . ?
Cd4 N83 2.347(7) 2_765 ?
Cd3 N205 2.430(7) 1_554 ?
Cd3 N71 2.278(8) . ?
Cd3 N51 2.372(8) 8_644 ?
Cd3 N81 2.336(8) . ?
Cd3 N207 2.454(7) 1_554 ?
Cd3 N61 2.248(7) . ?
Cd1 N101 2.355(8) . ?
Cd1 N111 2.367(7) . ?
Cd1 N31 2.498(8) . ?
Cd1 N202 2.366(8) . ?
Cd1 N83 2.392(7) 7_455 ?
Cd1 N53 2.391(8) 2_665 ?
Cd1 N106 2.581(8) . ?
Cd2 N110 2.356(7) . ?
Cd2 N71 2.327(8) 8_645 ?
Cd2 N51 2.341(8) . ?
Cd2 N31 2.448(8) . ?
Cd2 N41 2.252(8) . ?
Cd2 N61 2.274(7) . ?
N204 N203 1.356(10) . ?
N204 C22 1.344(10) . ?
N204 C21 1.463(11) . ?
N82 N81 1.169(10) . ?
N82 N83 1.197(11) . ?
N52 N51 1.190(11) . ?
N52 N53 1.154(11) . ?
N42 N41 1.186(8) 2_665 ?
N42 N41 1.186(8) . ?
N208 N209 1.347(10) . ?
N208 C23 1.331(11) . ?
N208 C24 1.465(11) . ?
N205 N206 1.308(10) . ?
N205 C22 1.369(11) . ?
N206 N207 1.304(10) . ?
N72 N71 1.210(11) . ?
N72 N73 1.151(11) . ?
N110 N111 1.354(10) . ?
N110 N109 1.286(11) . ?
N101 N102 1.371(11) . ?
N101 C12 1.328(12) . ?
N210 N211 1.363(10) . ?
N210 N209 1.291(11) . ?
N203 N202 1.294(11) . ?
N102 N103 1.297(11) . ?
N211 C23 1.318(11) . ?
N201 N202 1.347(10) . ?
N201 C22 1.320(11) . ?
N111 C13 1.317(12) . ?
N31 N32 1.183(8) . ?
N62 N61 1.210(11) . ?
N62 N63 1.143(11) . ?
N207 C23 1.394(11) . ?
N103 N104 1.361(11) . ?
N104 C12 1.329(12) . ?
N104 C11 1.467(12) . ?
N109 N108 1.359(12) . ?
N106 N105 1.277(11) . ?
N106 N107 1.330(11) . ?
C12 N105 1.402(12) . ?
C13 N108 1.351(12) . ?
C13 N107 1.374(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N108 C14 1.496(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N206 Cd4 N206 124.8(3) 7_554 8_644 ?
N206 Cd4 N201 61.6(2) 8_644 8_644 ?
N206 Cd4 N201 137.3(2) 7_554 8_644 ?
N206 Cd4 N201 61.6(2) 7_554 7_554 ?
N206 Cd4 N201 137.3(2) 8_644 7_554 ?
N211 Cd4 N206 80.8(2) 7_554 8_644 ?
N211 Cd4 N206 80.8(2) 8_644 7_554 ?
N211 Cd4 N206 63.7(2) 7_554 7_554 ?
N211 Cd4 N206 63.7(2) 8_644 8_644 ?
N211 Cd4 N211 98.7(4) 8_644 7_554 ?
N211 Cd4 N201 125.0(2) 7_554 7_554 ?
N211 Cd4 N201 77.9(2) 7_554 8_644 ?
N211 Cd4 N201 125.0(2) 8_644 8_644 ?
N211 Cd4 N201 77.9(2) 8_644 7_554 ?
N201 Cd4 N201 147.5(3) 8_644 7_554 ?
N83 Cd4 N206 81.0(2) 2_765 7_554 ?
N83 Cd4 N206 81.0(2) . 8_644 ?
N83 Cd4 N206 139.0(2) . 7_554 ?
N83 Cd4 N206 139.0(2) 2_765 8_644 ?
N83 Cd4 N211 157.2(3) . 7_554 ?
N83 Cd4 N211 85.4(3) . 8_644 ?
N83 Cd4 N211 85.4(3) 2_765 7_554 ?
N83 Cd4 N211 157.2(3) 2_765 8_644 ?
N83 Cd4 N201 77.8(2) . 7_554 ?
N83 Cd4 N201 77.8(2) 2_765 8_644 ?
N83 Cd4 N201 81.4(2) . 8_644 ?
N83 Cd4 N201 81.4(2) 2_765 7_554 ?
N83 Cd4 N83 99.6(4) . 2_765 ?
N205 Cd3 N207 53.0(2) 1_554 1_554 ?
N71 Cd3 N205 102.2(3) . 1_554 ?
N71 Cd3 N51 79.3(3) . 8_644 ?
N71 Cd3 N81 107.5(3) . . ?
N71 Cd3 N207 148.4(3) . 1_554 ?
N51 Cd3 N205 98.5(3) 8_644 1_554 ?
N51 Cd3 N207 85.1(2) 8_644 1_554 ?
N81 Cd3 N205 150.0(3) . 1_554 ?
N81 Cd3 N51 82.8(2) . 8_644 ?
N81 Cd3 N207 97.5(3) . 1_554 ?
N61 Cd3 N205 87.7(3) . 1_554 ?
N61 Cd3 N71 99.5(3) . . ?
N61 Cd3 N51 173.8(3) . 8_644 ?
N61 Cd3 N81 91.9(3) . . ?
N61 Cd3 N207 98.7(3) . 1_554 ?
N101 Cd1 N111 126.6(3) . . ?
N101 Cd1 N31 156.8(3) . . ?
N101 Cd1 N202 89.3(3) . . ?
N101 Cd1 N83 81.7(3) . 7_455 ?
N101 Cd1 N53 91.2(3) . 2_665 ?
N101 Cd1 N106 63.5(3) . . ?
N111 Cd1 N31 76.4(3) . . ?
N111 Cd1 N83 151.1(3) . 7_455 ?
N111 Cd1 N53 87.8(3) . 2_665 ?
N111 Cd1 N106 63.3(3) . . ?
N31 Cd1 N106 139.2(3) . . ?
N202 Cd1 N111 98.7(3) . . ?
N202 Cd1 N31 88.5(3) . . ?
N202 Cd1 N83 85.6(3) . 7_455 ?
N202 Cd1 N53 171.5(3) . 2_665 ?
N202 Cd1 N106 103.2(3) . . ?
N83 Cd1 N31 75.2(3) 7_455 . ?
N83 Cd1 N106 143.6(3) 7_455 . ?
N53 Cd1 N31 87.8(3) 2_665 . ?
N53 Cd1 N83 86.0(3) 2_665 7_455 ?
N53 Cd1 N106 84.6(3) 2_665 . ?
N110 Cd2 N31 81.0(2) . . ?
N71 Cd2 N110 87.4(3) 8_645 . ?
N71 Cd2 N51 78.9(3) 8_645 . ?
N71 Cd2 N31 90.3(3) 8_645 . ?
N51 Cd2 N110 164.2(3) . . ?
N51 Cd2 N31 91.1(3) . . ?
N41 Cd2 N110 103.5(3) . . ?
N41 Cd2 N71 167.3(3) . 8_645 ?
N41 Cd2 N51 89.4(3) . . ?
N41 Cd2 N31 85.0(3) . . ?
N41 Cd2 N61 94.2(3) . . ?
N61 Cd2 N110 92.6(3) . . ?
N61 Cd2 N71 91.8(3) . 8_645 ?
N61 Cd2 N51 95.6(3) . . ?
N61 Cd2 N31 173.2(3) . . ?
N203 N204 C21 121.7(7) . . ?
C22 N204 N203 108.3(7) . . ?
C22 N204 C21 129.4(7) . . ?
N81 N82 N83 177.8(8) . . ?
N53 N52 N51 178.0(9) . . ?
N41 N42 N41 178.6(12) 2_665 . ?
N209 N208 C24 121.6(7) . . ?
C23 N208 N209 108.0(7) . . ?
C23 N208 C24 130.4(8) . . ?
N206 N205 Cd3 97.4(5) . 1_556 ?
N206 N205 C22 108.2(7) . . ?
C22 N205 Cd3 154.4(6) . 1_556 ?
N205 N206 Cd4 124.6(5) . 7_455 ?
N207 N206 Cd4 122.2(5) . 7_455 ?
N207 N206 N205 113.2(7) . . ?
N73 N72 N71 177.6(10) . . ?
N111 N110 Cd2 121.2(5) . . ?
N109 N110 Cd2 127.1(6) . . ?
N109 N110 N111 111.5(7) . . ?
N102 N101 Cd1 135.6(6) . . ?
C12 N101 Cd1 118.4(6) . . ?
C12 N101 N102 106.0(7) . . ?
N209 N210 N211 110.4(7) . . ?
N202 N203 N204 105.8(7) . . ?
N103 N102 N101 110.3(7) . . ?
Cd3 N71 Cd2 102.1(3) . 8_644 ?
N72 N71 Cd3 137.6(6) . . ?
N72 N71 Cd2 118.3(6) . 8_644 ?
N210 N211 Cd4 135.9(6) . 7_455 ?
C23 N211 Cd4 117.8(6) . 7_455 ?
C23 N211 N210 105.5(7) . . ?
Cd2 N51 Cd3 98.9(3) . 8_645 ?
N52 N51 Cd3 123.8(6) . 8_645 ?
N52 N51 Cd2 125.8(6) . . ?
N82 N81 Cd3 126.9(6) . . ?
N202 N201 Cd4 127.9(5) . 7_455 ?
C22 N201 Cd4 109.4(5) . 7_455 ?
C22 N201 N202 106.0(7) . . ?
N110 N111 Cd1 135.4(6) . . ?
C13 N111 Cd1 117.7(6) . . ?
C13 N111 N110 106.7(7) . . ?
Cd2 N31 Cd1 120.2(3) . . ?
N32 N31 Cd1 121.6(5) . . ?
N32 N31 Cd2 116.3(6) . . ?
N31 N32 N31 179.9(12) . 2_665 ?
N203 N202 Cd1 133.3(6) . . ?
N203 N202 N201 111.6(7) . . ?
N201 N202 Cd1 114.5(5) . . ?
N42 N41 Cd2 123.6(6) . . ?
N204 C22 N205 124.2(7) . . ?
N201 C22 N204 108.3(7) . . ?
N201 C22 N205 127.5(7) . . ?
N63 N62 N61 179.2(11) . . ?
N206 N207 Cd3 96.4(5) . 1_556 ?
N206 N207 C23 108.1(7) . . ?
C23 N207 Cd3 154.7(6) . 1_556 ?
Cd3 N61 Cd2 128.8(3) . . ?
N62 N61 Cd3 114.3(6) . . ?
N62 N61 Cd2 115.1(6) . . ?
N102 N103 N104 106.4(7) . . ?
N103 N104 C11 121.0(8) . . ?
C12 N104 N103 108.8(8) . . ?
C12 N104 C11 130.1(9) . . ?
N210 N209 N208 107.0(7) . . ?
Cd4 N83 Cd1 123.5(3) . 7_554 ?
N82 N83 Cd4 117.0(6) . . ?
N82 N83 Cd1 118.7(6) . 7_554 ?
N110 N109 N108 105.6(8) . . ?
N52 N53 Cd1 123.8(6) . 2_665 ?
N105 N106 Cd1 122.8(6) . . ?
N105 N106 N107 114.7(8) . . ?
N107 N106 Cd1 122.2(6) . . ?
N101 C12 N104 108.6(8) . . ?
N101 C12 N105 127.8(8) . . ?
N104 C12 N105 123.6(9) . . ?
N106 N105 C12 107.4(8) . . ?
N208 C23 N207 123.6(8) . . ?
N211 C23 N208 109.2(8) . . ?
N211 C23 N207 127.2(8) . . ?
N111 C13 N108 107.3(8) . . ?
N111 C13 N107 130.7(9) . . ?
N108 C13 N107 122.1(8) . . ?
N208 C24 H24A 109.5 . . ?
N208 C24 H24B 109.5 . . ?
N208 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N109 N108 C14 120.0(9) . . ?
C13 N108 N109 108.9(8) . . ?
C13 N108 C14 130.5(10) . . ?
N106 N107 C13 105.5(7) . . ?
N204 C21 H21A 109.5 . . ?
N204 C21 H21B 109.5 . . ?
N204 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N104 C11 H11A 109.5 . . ?
N104 C11 H11B 109.5 . . ?
N104 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N108 C14 H14A 109.5 . . ?
N108 C14 H14B 109.5 . . ?
N108 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
Cd4 N206 N207 Cd3 -179.6(4) 7_455 . . 1_556 ?
Cd4 N206 N207 C23 6.7(9) 7_455 . . . ?
Cd4 N211 C23 N208 173.3(6) 7_455 . . . ?
Cd4 N211 C23 N207 -9.2(12) 7_455 . . . ?
Cd4 N201 N202 Cd1 39.6(8) 7_455 . . . ?
Cd4 N201 N202 N203 -132.5(6) 7_455 . . . ?
Cd4 N201 C22 N204 142.2(6) 7_455 . . . ?
Cd4 N201 C22 N205 -36.5(10) 7_455 . . . ?
Cd3 N205 N206 Cd4 179.5(4) 1_556 . . 7_455 ?
Cd3 N205 N206 N207 1.0(7) 1_556 . . . ?
Cd3 N205 C22 N204 30.6(18) 1_556 . . . ?
Cd3 N205 C22 N201 -151.0(10) 1_556 . . . ?
Cd3 N207 C23 N208 13.4(19) 1_556 . . . ?
Cd3 N207 C23 N211 -163.7(9) 1_556 . . . ?
Cd1 N101 N102 N103 -178.3(6) . . . . ?
Cd1 N101 C12 N104 178.9(6) . . . . ?
Cd1 N101 C12 N105 -0.2(13) . . . . ?
Cd1 N111 C13 N108 174.1(7) . . . . ?
Cd1 N111 C13 N107 -5.0(15) . . . . ?
Cd1 N106 N105 C12 -3.6(11) . . . . ?
Cd1 N106 N107 C13 6.8(11) . . . . ?
Cd2 N110 N111 Cd1 11.8(10) . . . . ?
Cd2 N110 N111 C13 -174.5(6) . . . . ?
Cd2 N110 N109 N108 175.0(6) . . . . ?
N204 N203 N202 Cd1 -169.5(6) . . . . ?
N204 N203 N202 N201 0.6(9) . . . . ?
N205 N206 N207 Cd3 -1.0(7) . . . 1_556 ?
N205 N206 N207 C23 -174.7(7) . . . . ?
N206 N205 C22 N204 -152.6(8) . . . . ?
N206 N205 C22 N201 25.8(11) . . . . ?
N206 N207 C23 N208 178.6(8) . . . . ?
N206 N207 C23 N211 1.5(12) . . . . ?
N110 N111 C13 N108 -0.9(11) . . . . ?
N110 N111 C13 N107 180.0(11) . . . . ?
N110 N109 N108 C13 -1.2(12) . . . . ?
N110 N109 N108 C14 170.6(11) . . . . ?
N101 N102 N103 N104 -0.7(10) . . . . ?
N101 C12 N105 N106 2.6(14) . . . . ?
N210 N211 C23 N208 2.1(10) . . . . ?
N210 N211 C23 N207 179.5(8) . . . . ?
N203 N204 C22 N205 178.1(7) . . . . ?
N203 N204 C22 N201 -0.6(9) . . . . ?
N102 N101 C12 N104 -0.1(10) . . . . ?
N102 N101 C12 N105 -179.2(9) . . . . ?
N102 N103 N104 C12 0.6(11) . . . . ?
N102 N103 N104 C11 176.5(10) . . . . ?
N211 N210 N209 N208 1.6(10) . . . . ?
N111 N110 N109 N108 0.7(10) . . . . ?
N111 C13 N108 N109 1.4(12) . . . . ?
N111 C13 N108 C14 -169.3(12) . . . . ?
N111 C13 N107 N106 -1.4(16) . . . . ?
N202 N201 C22 N204 1.0(9) . . . . ?
N202 N201 C22 N205 -177.7(8) . . . . ?
C22 N204 N203 N202 0.0(9) . . . . ?
C22 N205 N206 Cd4 0.9(9) . . . 7_455 ?
C22 N205 N206 N207 -177.6(7) . . . . ?
C22 N201 N202 Cd1 171.1(5) . . . . ?
C22 N201 N202 N203 -1.0(9) . . . . ?
N103 N104 C12 N101 -0.3(11) . . . . ?
N103 N104 C12 N105 178.8(9) . . . . ?
N104 C12 N105 N106 -176.4(10) . . . . ?
N209 N208 C23 N211 -1.2(10) . . . . ?
N209 N208 C23 N207 -178.8(8) . . . . ?
N209 N210 N211 Cd4 -171.2(7) . . . 7_455 ?
N209 N210 N211 C23 -2.3(10) . . . . ?
N109 N110 N111 Cd1 -173.5(7) . . . . ?
N109 N110 N111 C13 0.1(10) . . . . ?
C12 N101 N102 N103 0.5(10) . . . . ?
N105 N106 N107 C13 -178.5(9) . . . . ?
C23 N208 N209 N210 -0.3(10) . . . . ?
C24 N208 N209 N210 177.8(8) . . . . ?
C24 N208 C23 N211 -179.1(9) . . . . ?
C24 N208 C23 N207 3.3(15) . . . . ?
N108 C13 N107 N106 179.6(10) . . . . ?
N107 N106 N105 C12 -178.2(9) . . . . ?
N107 C13 N108 N109 -179.4(10) . . . . ?
N107 C13 N108 C14 10(2) . . . . ?
C21 N204 N203 N202 171.7(8) . . . . ?
C21 N204 C22 N205 7.2(14) . . . . ?
C21 N204 C22 N201 -171.5(8) . . . . ?
C11 N104 C12 N101 -175.7(11) . . . . ?
C11 N104 C12 N105 3.4(18) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.187
_oxdiff_exptl_absorpt_empirical_full_min 0.878
