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

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

data_shelx_2346036
_database_code_depnum_ccdc_archive 'CCDC 2346036'
loop_
_audit_author_name
_audit_author_address
'Behrouz Notash'
;Shahid Beheshti University
Iran
;
_audit_update_record             
;
2024-07-14 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H16 Cd Cl2 N4 O8, 4[CHCl3]'
_chemical_formula_sum            'C24 H20 Cd1 Cl14 N4 O8'
_chemical_formula_weight         1101.196
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cd -0.78385 1.20749 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06940 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2

_symmetry_Int_Tables_number      13
_cell_length_a                   11.723(2)
_cell_length_b                   11.705(2)
_cell_length_c                   16.755(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.55(2)
_cell_angle_gamma                90
_cell_volume                     2074.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3645
_cell_measurement_theta_min      1.74
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Plate
_exptl_crystal_colour            colorless
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.5565
_exptl_absorpt_correction_T_min  0.5258
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1087.010
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4.00 -5.00 3.00 0.1930
-2.00 -7.00 -1.00 0.2000
-4.00 1.00 -3.00 0.2090
-3.00 6.00 -2.00 0.1970
5.00 5.00 4.00 0.1990
-1.00 0.00 2.00 0.1910
3.00 0.00 -5.00 0.2030


_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.45
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_av_unetI/netI     0.1312
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14851
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9978
_diffrn_reflns_theta_full        24.9993
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2666
_reflns_number_total             3645
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.9931
_refine_diff_density_min         -3.0530
_refine_diff_density_rms         0.2220
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             11.7050
_refine_ls_goodness_of_fit_ref   1.0192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0920
_refine_ls_restrained_S_all      1.0192
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2638
_refine_ls_wR_factor_ref         0.2800
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6)
Uanis(Cl1) = Uanis(O1)
Uanis(Cl1) = Uanis(O4)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.5 -0.16170(7) 0.25 0.0379(4) Uani 1.000000 2 S T P
Cl1 Cl 0.3475(4) -0.1685(3) 0.00461(19) 0.0879(9) Uani 1.000000 1 . . .
O1 O 0.4073(10) -0.1629(8) 0.0953(6) 0.0879(9) Uani 1.000000 1 . . .
O2 O 0.2416(15) -0.2337(17) -0.0166(12) 0.197(8) Uani 1.000000 1 . . .
O3 O 0.381(2) -0.0812(17) -0.0309(13) 0.225(10) Uani 1.000000 1 . . .
O4 O 0.4115(9) -0.2552(8) -0.0186(5) 0.0879(9) Uani 1.000000 1 . . .
N1 N 0.5 0.0354(9) 0.25 0.050(2) Uani 1.000000 2 S T P
N2 N 0.5 0.6390(8) 0.25 0.052(3) Uani 1.000000 2 S T P
N3 N 0.3030(8) -0.1669(6) 0.2525(5) 0.0505(18) Uani 1.000000 1 . . .
C1 C 0.4950(13) 0.0919(9) 0.1816(8) 0.075(3) Uani 1.000000 1 . . .
H1 H 0.4923(13) 0.0509(9) 0.1332(8) 0.090(4) Uiso 1.000000 1 R . .
C2 C 0.4936(13) 0.2104(9) 0.1773(7) 0.072(3) Uani 1.000000 1 . . .
H2 H 0.4883(13) 0.2464(9) 0.1264(7) 0.086(4) Uiso 1.000000 1 R . .
C3 C 0.5 0.2776(13) 0.25 0.079(2) Uani 1.000000 2 S T P
C4 C 0.5 0.4028(13) 0.25 0.079(2) Uani 1.000000 2 S T P
C5 C 0.4500(14) 0.4606(9) 0.2944(9) 0.079(2) Uani 1.000000 1 . . .
H5 H 0.4171(14) 0.4217(9) 0.3282(9) 0.095(2) Uiso 1.000000 1 R . .
C6 C 0.4462(14) 0.5761(9) 0.2913(9) 0.079(2) Uani 1.000000 1 . . .
H6 H 0.4039(14) 0.6140(9) 0.3193(9) 0.095(2) Uiso 1.000000 1 R . .
C7 C 0.1994(10) -0.2004(11) 0.1809(7) 0.069(3) Uani 1.000000 1 . . .
H7 H 0.2081(10) -0.2201(11) 0.1300(7) 0.083(4) Uiso 1.000000 1 R . .
C8 C 0.2833(11) -0.1346(11) 0.3225(7) 0.069(3) Uani 1.000000 1 . . .
H8 H 0.3524(11) -0.1090(11) 0.3727(7) 0.083(4) Uiso 1.000000 1 R . .
C9 C 0.1694(10) -0.1371(10) 0.3245(7) 0.066(3) Uani 1.000000 1 . . .
H9 H 0.1633(10) -0.1183(10) 0.3765(7) 0.079(3) Uiso 1.000000 1 R . .
C10 C 0.0850(11) -0.2068(13) 0.1793(7) 0.076(3) Uani 1.000000 1 . . .
H10 H 0.0184(11) -0.2379(13) 0.1302(7) 0.091(4) Uiso 1.000000 1 R . .
C11 C 0.0637(10) -0.1667(8) 0.2515(7) 0.059(3) Uani 1.000000 1 . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.339(8) 2_655 ?
Cd1 O1 2.339(8) . ?
Cd1 N1 2.308(11) . ?
Cd1 N2 2.332(10) 1_545 ?
Cd1 N3 2.329(7) . ?
Cd1 N3 2.329(7) 2_655 ?
Cl1 O1 1.373(9) . ?
Cl1 O2 1.367(15) . ?
Cl1 O3 1.322(17) . ?
Cl1 O4 1.413(10) . ?
N1 C1 1.303(12) . ?
N1 C1 1.303(12) 2_655 ?
N2 C6 1.339(12) . ?
N2 C6 1.339(12) 2_655 ?
N3 C7 1.346(13) . ?
N3 C8 1.344(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.424(12) . ?
C3 C4 1.47(2) . ?
C4 C5 1.315(13) 2_655 ?
C4 C5 1.315(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.354(15) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C10 1.331(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.351(15) . ?
C9 H9 0.9300 . ?
C9 C11 1.358(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.418(14) . ?
C11 C11 1.471(19) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 179.3(4) 2_655 . ?
N1 Cd1 O1 90.4(2) . 2_655 ?
N1 Cd1 O1 90.4(2) . . ?
N2 Cd1 O1 89.6(2) 1_545 . ?
N2 Cd1 O1 89.6(2) 1_545 2_655 ?
N2 Cd1 N1 180.0 1_545 . ?
N3 Cd1 O1 88.3(3) 2_655 . ?
N3 Cd1 O1 91.7(3) 2_655 2_655 ?
N3 Cd1 O1 91.7(3) . . ?
N3 Cd1 O1 88.3(3) . 2_655 ?
N3 Cd1 N1 91.49(18) . . ?
N3 Cd1 N1 91.49(18) 2_655 . ?
N3 Cd1 N2 88.51(18) . 1_545 ?
N3 Cd1 N2 88.51(18) 2_655 1_545 ?
N3 Cd1 N3 177.0(4) 2_655 . ?
O2 Cl1 O1 106.6(9) . . ?
O3 Cl1 O1 110.7(12) . . ?
O3 Cl1 O2 136.4(15) . . ?
O4 Cl1 O1 105.1(6) . . ?
O4 Cl1 O2 93.3(10) . . ?
O4 Cl1 O3 97.9(10) . . ?
Cl1 O1 Cd1 176.5(7) . . ?
C1 N1 Cd1 120.5(6) . . ?
C1 N1 Cd1 120.5(6) 2_655 . ?
C1 N1 C1 119.0(12) 2_655 . ?
C6 N2 Cd1 123.3(6) 2_655 1_565 ?
C6 N2 Cd1 123.3(6) . 1_565 ?
C6 N2 C6 113.3(12) 2_655 . ?
C7 N3 Cd1 120.8(6) . . ?
C8 N3 Cd1 123.6(7) . . ?
C8 N3 C7 115.5(8) . . ?
H1 C1 N1 118.4(6) . . ?
C2 C1 N1 123.1(9) . . ?
C2 C1 H1 118.4(6) . . ?
H2 C2 C1 119.6(6) . . ?
C3 C2 C1 120.9(9) . . ?
C3 C2 H2 119.6(6) . . ?
C2 C3 C2 112.9(13) 2_655 . ?
C4 C3 C2 123.5(6) . . ?
C4 C3 C2 123.5(6) . 2_655 ?
C5 C4 C3 120.9(7) . . ?
C5 C4 C3 120.9(7) 2_655 . ?
C5 C4 C5 118.2(15) 2_655 . ?
H5 C5 C4 119.8(7) . . ?
C6 C5 C4 120.5(11) . . ?
C6 C5 H5 119.8(7) . . ?
C5 C6 N2 123.7(11) . . ?
H6 C6 N2 118.2(6) . . ?
H6 C6 C5 118.2(7) . . ?
H7 C7 N3 118.4(5) . . ?
C10 C7 N3 123.3(8) . . ?
C10 C7 H7 118.4(6) . . ?
H8 C8 N3 118.0(6) . . ?
C9 C8 N3 124.0(11) . . ?
C9 C8 H8 118.0(6) . . ?
H9 C9 C8 119.6(6) . . ?
C11 C9 C8 120.7(9) . . ?
C11 C9 H9 119.6(6) . . ?
H10 C10 C7 119.6(6) . . ?
C11 C10 C7 120.8(10) . . ?
C11 C10 H10 119.6(6) . . ?
C10 C11 C9 115.1(9) . . ?
C11 C11 C9 123.3(11) 2 . ?
C11 C11 C10 121.4(12) 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 C1 C2 179.4(9) . . . . ?
Cd1 N1 C1 C2 179.4(9) . . 2_655 2_655 ?
Cd1 N2 C6 C5 -177.4(11) 2_665 2_655 . . ?
Cd1 N2 C6 C5 -177.4(11) 1_565 . . . ?
Cd1 N3 C7 C10 178.8(11) . . . . ?
Cd1 N3 C7 C10 178.8(11) 2_655 . . . ?
Cd1 N3 C8 C9 179.9(9) 2_655 . . . ?
Cd1 N3 C8 C9 179.9(9) . . . . ?
N1 C1 C2 C3 1.2(15) . . . . ?
N1 C1 C2 C3 1.2(15) 2_655 . . . ?
N2 C6 C5 C4 -5.4(16) . . . . ?
N2 C6 C5 C4 -5.4(16) 2_655 . . . ?
N3 C7 C10 C11 6.6(16) . . . . ?
N3 C8 C9 C11 -4.2(15) . . . . ?
C1 C2 C3 C2 -0.6(19) . . . 2_655 ?
C1 C2 C3 C4 179.4(9) . . . . ?
C2 C3 C4 C5 -31.2(10) . . . 2_655 ?
C2 C3 C4 C5 148.8(10) . . . . ?
C3 C4 C5 C6 -177.5(11) . . . . ?
C3 C4 C5 C6 -177.5(11) . . 2_655 2_655 ?
C7 C10 C11 C9 -8.5(17) . . . . ?
C7 C10 C11 C11 176.2(11) . . . 2 ?
C8 C9 C11 C10 7.2(15) . . . . ?
C8 C9 C11 C11 -177.5(9) . . . 2 ?
C9 C11 C11 C9 144.5(4) . . 2 2 ?
C9 C11 C11 C10 -40.6(14) . . 2 2 ?
C10 C11 C11 C10 134.3(4) . . 2 2 ?

_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 -0.099 -0.943 -0.679 1136.3 252.9 '8 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_shelx_shelx_2346037
_database_code_depnum_ccdc_archive 'CCDC 2346037'
loop_
_audit_author_name
_audit_author_address
'Behrouz Notash'
;Shahid Beheshti University
Iran
;
_audit_update_record             
;
2024-07-14 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C22 H16 Cd Cl2 N8 O8, 1[CHCl3], 1[CH4O]'
_chemical_formula_sum            'C24 H21 Cd1 Cl5 N8 O9'
_chemical_formula_weight         855.157
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cd -0.78385 1.20749 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06940 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z+1/2
3 -x,-y,-z
4 x-1/2,-y,z-1/2

_symmetry_Int_Tables_number      13
_cell_length_a                   10.351(2)
_cell_length_b                   11.599(2)
_cell_length_c                   13.672(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.57(3)
_cell_angle_gamma                90
_cell_volume                     1639.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2886
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      1.756
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       Plate
_exptl_crystal_F_000             852.394
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.993
_exptl_transmission_factor_min   0.650
_diffrn_reflns_av_R_equivalents  0.1526
_diffrn_reflns_av_unetI/netI     0.1463
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.9972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11309
_diffrn_reflns_point_group_measured_fraction_full 0.9972
_diffrn_reflns_point_group_measured_fraction_max 0.9972
_diffrn_reflns_theta_full        24.9955
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -8
_reflns_number_gt                2016
_reflns_number_total             2884
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.0778
_refine_diff_density_min         -1.5340
_refine_diff_density_rms         0.1780
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             11.5988
_refine_ls_goodness_of_fit_ref   0.9718
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2884
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      0.9646
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1109P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1866
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Cd1(0.5) N4(0.5) N5(0.5) C9(0.5) C10(0.5)
 Fixed U12: Cd1(0) N4(0) N5(0) C9(0) C10(0)
 Fixed U23: Cd1(0) N4(0) N5(0) C9(0) C10(0)
 Fixed X: Cd1(0.25) N4(0.25) N5(0.25) C9(0.25) C10(0.25)
 Fixed Z: Cd1(0.25) N4(0.25) N5(0.25) C9(0.25) C10(0.25)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cd1 Cd 0.25 0.33009(7) 0.25 0.0400(3) Uani 1.000000 2 S T P .
Cl1 Cl -0.0565(2) 0.2972(3) 0.10008(16) 0.0765(8) Uani 1.000000 1 . . . .
O1 O 0.0571(6) 0.3304(6) 0.1525(5) 0.0757(18) Uani 1.000000 1 . . . .
O2 O -0.0175(15) 0.2076(9) 0.0329(7) 0.156(5) Uani 1.000000 1 . . . .
O3 O -0.1495(13) 0.267(2) 0.1623(9) 0.224(9) Uani 1.000000 1 . . . .
O4 O -0.1001(13) 0.3880(11) 0.0410(8) 0.160(5) Uani 1.000000 1 . . . .
N1 N 0.3634(7) 0.3391(6) 0.1041(4) 0.0533(16) Uani 1.000000 1 . . . .
N2 N 0.1783(7) 0.3759(10) -0.1690(5) 0.082(3) Uani 1.000000 1 . . . .
N3 N 0.3792(7) 0.3756(10) -0.2416(5) 0.089(3) Uani 1.000000 1 . . . .
N4 N 0.25 0.5282(8) 0.25 0.043(2) Uani 1.000000 2 S T P .
N5 N 0.25 1.1344(8) 0.25 0.056(2) Uani 1.000000 2 DS TU P .
C1 C 0.3060(8) 0.3549(6) 0.0153(5) 0.0472(19) Uani 1.000000 1 . . . .
H1 H 0.2167(8) 0.3639(6) 0.0102(5) 0.057(2) Uiso 1.000000 1 R . . .
C2 C 0.4901(9) 0.3309(11) 0.1095(6) 0.0853(19) Uani 1.000000 1 . . . .
H2 H 0.5307(9) 0.3206(11) 0.1709(6) 0.102(2) Uiso 1.000000 1 R . . .
C3 C 0.5654(9) 0.3364(11) 0.0310(6) 0.0853(19) Uani 1.000000 1 . . . .
H3 H 0.6549(9) 0.3306(11) 0.0385(6) 0.102(2) Uiso 1.000000 1 R . . .
C4 C 0.5049(9) 0.3510(11) -0.0611(7) 0.0853(19) Uani 1.000000 1 . . . .
H4 H 0.5532(9) 0.3559(11) -0.1167(7) 0.102(2) Uiso 1.000000 1 R . . .
C5 C 0.3741(8) 0.3580(8) -0.0680(5) 0.054(2) Uani 1.000000 1 . . . .
C6 C 0.3061(8) 0.3700(9) -0.1656(5) 0.057(2) Uani 1.000000 1 . . . .
C7 C 0.1730(7) 0.5883(7) 0.1867(5) 0.0455(18) Uani 1.000000 1 . . . .
H7 H 0.1197(7) 0.5477(7) 0.1422(5) 0.055(2) Uiso 1.000000 1 R . . .
C8 C 0.1693(7) 0.7047(7) 0.1847(5) 0.0458(18) Uani 1.000000 1 . . . .
H8 H 0.1136(7) 0.7429(7) 0.1404(5) 0.055(2) Uiso 1.000000 1 R . . .
C9 C 0.25 0.7669(10) 0.25 0.048(3) Uani 1.000000 2 S T P .
C10 C 0.25 0.8941(10) 0.25 0.051(3) Uani 1.000000 2 DS TU P .
C11 C 0.2162(13) 0.9578(8) 0.1662(7) 0.067(4) Uani 0.91(2) 1 D . P 1
C12 C 0.2161(13) 1.0738(8) 0.1696(7) 0.068(4) Uani 0.91(2) 1 D . P 1
C11a C 0.139(6) 0.957(4) 0.220(8) 0.06(2) Uani 0.09(2) 1 D U P 2
C12a C 0.142(5) 1.074(4) 0.229(10) 0.08(2) Uani 0.09(2) 1 D U P 2
H11 H 0.1937(13) 0.9200(8) 0.1079(7) 0.081(5) Uiso 0.91(2) 1 R . P 1
H12 H 0.1912(13) 1.1140(8) 0.1130(7) 0.082(4) Uiso 0.91(2) 1 R . P 1
H11a H 0.065(6) 0.920(4) 0.196(8) 0.07(2) Uiso 0.09(2) 1 R . P 2
H12a H 0.065(5) 1.114(4) 0.220(10) 0.09(3) Uiso 0.09(2) 1 R . P 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.350(6) . y
Cd1 O1 2.350(6) 2 y
Cd1 N1 2.362(6) . y
Cd1 N1 2.362(6) 2 y
Cd1 N4 2.298(9) . y
Cd1 N5 2.270(9) 1_545 y
Cl1 O1 1.404(6) . ?
Cl1 O2 1.457(11) . ?
Cl1 O3 1.359(11) . ?
Cl1 O4 1.391(10) . ?
N1 C1 1.340(8) . ?
N1 C2 1.314(12) . ?
N2 N3 1.335(9) 2_554 ?
N2 C6 1.323(11) . ?
N3 C6 1.315(11) . ?
N4 C7 1.344(8) . ?
N4 C7 1.344(8) 2 ?
N5 C12 1.338(10) 2 ?
N5 C12 1.338(10) . ?
N5 C12a 1.34(4) . ?
N5 C12a 1.34(4) 2 ?
C1 H1 0.9300 . ?
C1 C5 1.366(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.356(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.355(13) . ?
C5 C6 1.487(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.351(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(9) . ?
C9 C10 1.476(16) . ?
C10 C11 1.394(10) . ?
C10 C11 1.394(10) 2 ?
C10 C11a 1.41(4) . ?
C10 C11a 1.41(4) 2 ?
C11 C12 1.347(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C11a C12a 1.36(4) . ?
C11a H11a 0.9300 . ?
C12a H12a 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 179.8(4) 2 . y
N1 Cd1 O1 92.1(2) . 2 y
N1 Cd1 O1 87.9(2) . . y
N1 Cd1 O1 87.9(2) 2 2 y
N1 Cd1 O1 92.1(2) 2 . y
N1 Cd1 N1 174.9(3) 2 . y
N4 Cd1 O1 89.90(18) . . y
N4 Cd1 O1 89.90(18) . 2 y
N4 Cd1 N1 87.46(17) . . y
N4 Cd1 N1 87.46(17) . 2 y
N5 Cd1 O1 90.10(18) 1_545 . y
N5 Cd1 O1 90.10(18) 1_545 2 y
N5 Cd1 N1 92.54(17) 1_545 . y
N5 Cd1 N1 92.54(17) 1_545 2 y
N5 Cd1 N4 180.0 1_545 . y
O2 Cl1 O1 105.5(6) . . ?
O3 Cl1 O1 110.6(6) . . ?
O3 Cl1 O2 115.8(11) . . ?
O4 Cl1 O1 109.3(6) . . ?
O4 Cl1 O2 105.4(7) . . ?
O4 Cl1 O3 109.8(11) . . ?
Cl1 O1 Cd1 163.8(5) . . ?
C1 N1 Cd1 123.7(5) . . ?
C2 N1 Cd1 118.8(5) . . ?
C2 N1 C1 117.5(7) . . ?
C6 N2 N3 115.9(7) . 2_554 ?
C6 N3 N2 118.3(7) . 2_554 ?
C7 N4 Cd1 121.2(5) . . ?
C7 N4 Cd1 121.2(5) 2 . ?
C7 N4 C7 117.6(9) 2 . ?
C12 N5 Cd1 121.7(5) . 1_565 ?
C12 N5 Cd1 121.7(5) 2 1_565 ?
C12 N5 C12 116.6(10) 2 . ?
C12a N5 Cd1 122(2) . 1_565 ?
C12a N5 Cd1 122(2) 2 1_565 ?
C12a N5 C12 95(5) . 2 ?
C12a N5 C12 50(6) . . ?
C12a N5 C12 95(5) 2 . ?
C12a N5 C12 50(6) 2 2 ?
C12a N5 C12a 117(5) 2 . ?
H1 C1 N1 118.8(5) . . ?
C5 C1 N1 122.3(7) . . ?
C5 C1 H1 118.8(4) . . ?
H2 C2 N1 118.0(5) . . ?
C3 C2 N1 124.1(8) . . ?
C3 C2 H2 118.0(5) . . ?
H3 C3 C2 121.0(5) . . ?
C4 C3 C2 118.1(9) . . ?
C4 C3 H3 121.0(6) . . ?
H4 C4 C3 120.7(6) . . ?
C5 C4 C3 118.6(9) . . ?
C5 C4 H4 120.7(5) . . ?
C4 C5 C1 119.4(7) . . ?
C6 C5 C1 120.6(7) . . ?
C6 C5 C4 120.0(8) . . ?
N3 C6 N2 125.4(7) . . ?
C5 C6 N2 118.0(7) . . ?
C5 C6 N3 116.6(7) . . ?
H7 C7 N4 118.5(5) . . ?
C8 C7 N4 123.1(7) . . ?
C8 C7 H7 118.5(4) . . ?
H8 C8 C7 120.4(4) . . ?
C9 C8 C7 119.2(7) . . ?
C9 C8 H8 120.4(5) . . ?
C8 C9 C8 117.7(10) 2 . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 C8 121.1(5) . 2 ?
C11 C10 C9 122.0(5) . . ?
C11 C10 C9 122.0(5) 2 . ?
C11 C10 C11 116.1(11) 2 . ?
C11a C10 C9 121(2) 2 . ?
C11a C10 C9 121(2) . . ?
C11a C10 C11 47(5) 2 2 ?
C11a C10 C11 47(5) . . ?
C11a C10 C11 98(4) . 2 ?
C11a C10 C11 98(4) 2 . ?
C11a C10 C11a 118(4) 2 . ?
C12 C11 C10 120.1(8) . . ?
H11 C11 C10 120.0(5) . . ?
H11 C11 C12 120.0(5) . . ?
C11 C12 N5 123.6(8) . . ?
H12 C12 N5 118.2(5) . . ?
H12 C12 C11 118.2(5) . . ?
C12a C11a C10 118(4) . . ?
H11a C11a C10 121(2) . . ?
H11a C11a C12a 121(3) . . ?
C11a C12a N5 124(5) . . ?
H12a C12a N5 118(2) . . ?
H12a C12a C11a 118(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 Cl1 O2 -55.2(17) . . . . ?
Cd1 O1 Cl1 O2 -55.2(17) 2 . . . ?
Cd1 O1 Cl1 O3 71(2) . . . . ?
Cd1 O1 Cl1 O3 71(2) 2 . . . ?
Cd1 O1 Cl1 O4 -168.2(17) . . . . ?
Cd1 O1 Cl1 O4 -168.2(17) 2 . . . ?
Cd1 N1 C1 C5 -179.0(6) . . . . ?
Cd1 N1 C1 C5 -179.0(6) 2 . . . ?
Cd1 N1 C2 C3 -179.1(9) 2 . . . ?
Cd1 N1 C2 C3 -179.1(9) . . . . ?
Cd1 N4 C7 C8 179.5(6) . . . . ?
Cd1 N4 C7 C8 179.5(6) . . 2 2 ?
Cd1 N5 C12 C11 179.2(9) 1_565 . . . ?
Cd1 N5 C12 C11 179.2(9) 2_565 2 . . ?
Cd1 N5 C12a C11a 175(9) 1_565 . . . ?
Cd1 N5 C12a C11a 175(9) 2_565 2 . . ?
N1 C1 C5 C4 -3.5(10) . . . . ?
N1 C1 C5 C6 177.0(8) . . . . ?
N1 C2 C3 C4 -0.4(15) . . . . ?
N2 N3 C6 N2 -7.0(17) 2_554 . . . ?
N2 N3 C6 C5 174.0(10) 2_554 . . . ?
N2 C6 N3 N2 -7.0(16) . . . 2_554 ?
N2 C6 C5 C1 -0.9(11) . . . . ?
N2 C6 C5 C4 179.6(11) . . . . ?
N3 C6 C5 C1 178.1(9) . . . . ?
N3 C6 C5 C4 -1.4(12) . . . . ?
N4 C7 C8 C9 1.0(8) . . . . ?
N4 C7 C8 C9 1.0(8) 2 . . . ?
N5 C12 C11 C10 1.5(14) . . . . ?
N5 C12 C11 C10 1.5(14) 2 . . . ?
N5 C12a C11a C10 10(15) . . . . ?
N5 C12a C11a C10 10(15) 2 . . . ?
C1 C5 C4 C3 2.4(11) . . . . ?
C2 C3 C4 C5 -0.6(14) . . . . ?
C3 C4 C5 C6 -178.1(10) . . . . ?
C7 C8 C9 C8 -0.5(12) . . . 2 ?
C7 C8 C9 C10 179.5(5) . . . . ?
C8 C9 C10 C11 -27.1(8) . . . . ?
C8 C9 C10 C11 152.9(8) . . . 2 ?
C8 C9 C10 C11a 29(6) . . . . ?
C8 C9 C10 C11a -151(6) . . . 2 ?
C9 C10 C11 C12 179.3(9) . . . . ?
C9 C10 C11 C12 179.3(9) . . 2 2 ?
C9 C10 C11a C12a 175(9) . . . . ?
C9 C10 C11a C12a 175(9) . . 2 2 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 152 electrons were 
found in a volume of 395Å³ in 1 void per unit cell. 
This is consistent with the presence of 1[CHCl3], 1[CH4O] per Formula Unit 
which account for 152 electrons per unit cell.
;
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 -0.816 0.000 -0.865 394.8 152.2 '2 CHCl3,2 methanol'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
N5 C11 1 4
N5 C12 1 1
N5 C11a 1 4
N5 C12a 1 1
C10 C11 1 2
C10 C12 1 5
C10 C11a 1 2
C10 C12a 1 5
C11 C12 1 3
C11a C12a 1 3

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3377 0.0008 0.0008
2 0.0200 1.4013 0.0073 0.0073
3 0.0200 1.3539 0.0073 0.0073
4 0.0400 2.3749 0.0091 0.0091
5 0.0400 2.3753 0.0006 0.0006

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
N5 C11a 0.004000 -0.001354 0.000745 -0.000409
N5 C11a 0.001000 -0.001354 0.000745 -0.000409
N5 C12a 0.001000 -0.000369 -0.000292 -0.000037
N5 C12a 0.004000 -0.000369 -0.000292 -0.000037
C10 C11a 0.001000 0.000075 -0.000300 -0.000026
C10 C11a 0.004000 0.000075 -0.000300 -0.000026
C10 C12a 0.004000 0.000712 -0.001934 0.000607
C10 C12a 0.001000 0.000712 -0.001934 0.000607
C11a C12a 0.004000 0.000168 0.000420 -0.000264
C11a C12a 0.001000 0.000168 0.000420 -0.000264

_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_shelx_2346038
_database_code_depnum_ccdc_archive 'CCDC 2346038'
loop_
_audit_author_name
_audit_author_address
'Behrouz Notash'
;Shahid Beheshti University
Iran
;
_audit_update_record             
;
2024-07-14 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-02
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.05.30 svn.r93eb12d9 for OlexSys, GUI svn.r6697)
;

_vrf_PLAT430_shelx_2346038       
;
PROBLEM:  Short Inter D...A Contact  O2..N8       .       2.87 Ang.  
           -1+x,y,-1+z  =      1_454 Check   
RESPONSE: This alert is mainly due to anion-pi interaction between perchlorate 
anion and tetrazine ring.
;
_chemical_formula_moiety         
'C24.60 H21.20 Cd N12 O2, C12 H8 N6, 2(Cl O4), 1.4(C H4 O)'
_chemical_formula_sum            'C38 H34.80 Cd Cl2 N18 O11.40'
_chemical_formula_weight         1109.331
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cd -0.78385 1.20749 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06940 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.1632(18)
_cell_length_b                   9.795(2)
_cell_length_c                   13.509(3)
_cell_angle_alpha                105.06(3)
_cell_angle_beta                 109.51(3)
_cell_angle_gamma                90.79(3)
_cell_volume                     1096.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3837
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.666
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       plate
_exptl_crystal_F_000             561.890
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.991
_exptl_transmission_factor_min   0.774
_diffrn_reflns_av_R_equivalents  0.1790
_diffrn_reflns_av_unetI/netI     0.1662
_diffrn_reflns_Laue_measured_fraction_full 0.9953
_diffrn_reflns_Laue_measured_fraction_max 0.9953
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12281
_diffrn_reflns_point_group_measured_fraction_full 0.9953
_diffrn_reflns_point_group_measured_fraction_max 0.9953
_diffrn_reflns_theta_full        24.9998
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.9953
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3025
_reflns_number_total             3837
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.5164
_refine_diff_density_min         -1.8834
_refine_diff_density_rms         0.1652
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             12.2219
_refine_ls_goodness_of_fit_ref   0.9668
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     386
_refine_ls_number_reflns         3837
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      0.9528
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0895P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1626
_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, All O(H) groups, All O(H,H,H) groups
2. Restrained distances
 O6-C19 \\sim O6a-C19a
 with sigma of 0.02
 C19-H19d \\sim C19a-H19a
 with sigma of 0.02
 C19-H19e \\sim C19a-H19b
 with sigma of 0.02
 C19-H19f \\sim C19a-H19c
 with sigma of 0.02
 O6-H19d \\sim O6a-H19a
 with sigma of 0.04
 O6-H19e \\sim O6a-H19b
 with sigma of 0.04
 O6-H19f \\sim O6a-H19c
 with sigma of 0.04
 H19d-H19e \\sim H19a-H19b
 with sigma of 0.04
 H19d-H19f \\sim H19a-H19c
 with sigma of 0.04
 H19e-H19f \\sim H19b-H19c
 with sigma of 0.04
 Cd1-H6aa \\sim Cd1-H6ab
 with sigma of 0.02
 Cl1-O2 \\sim Cl1a-O2a
 with sigma of 0.02
 Cl1-O3 \\sim Cl1a-O3a
 with sigma of 0.02
 Cl1-O4 \\sim Cl1a-O4a
 with sigma of 0.02
 Cl1-O5 \\sim Cl1a-O5a
 with sigma of 0.02
 O2-O3 \\sim O2a-O3a
 with sigma of 0.04
 O2-O4 \\sim O2a-O4a
 with sigma of 0.04
 O2-O5 \\sim O2a-O5a
 with sigma of 0.04
 O3-O4 \\sim O3a-O4a
 with sigma of 0.04
 O3-O5 \\sim O3a-O5a
 with sigma of 0.04
 O4-O5 \\sim O4a-O5a
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 Cl1, O2, O3, O4, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3a, Cl1a, O2a, O4a, O5a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Cl1a)=Sof(O2a)=Sof(O3a)=Sof(O4a)=Sof(O5a)=1-FVAR(1)
 Sof(Cl1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=FVAR(1)
 Fixed Sof: C20(0.3) O6(0.7) H6(0.7) H19e(0.7) C19(0.7) H19d(0.7) H19f(0.7)
 O1(0.7) C19a(0.3) H19a(0.3) H19b(0.3) H19c(0.3) H6aa(0.7) H6ab(0.7) H6a(0.3)
5.a Riding coordinates:
 O6a(H6a)
5.b Free rotating group:
 O6a(H6aa,H6ab)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16)
5.d Idealised Me refined as rotating group:
 C19(H19d,H19e,H19f), C19a(H19a,H19b,H19c)
5.e Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cd1 Cd 0.5 0.5 0.5 0.0297(2) Uani 1.000000 2 DS T P .
Cl1 Cl -0.0170(18) 0.8411(19) 0.2204(13) 0.060(3) Uani 0.507(17) 1 D U P 1
O2 O -0.065(2) 0.7977(19) 0.1075(12) 0.091(5) Uani 0.507(17) 1 D U P 1
O3 O 0.1178(13) 0.7799(12) 0.2745(13) 0.076(4) Uani 0.507(17) 1 D U P 1
O4 O 0.031(2) 0.9901(15) 0.2512(16) 0.084(4) Uani 0.507(17) 1 D U P 1
O5 O -0.1292(19) 0.812(3) 0.2629(16) 0.126(6) Uani 0.507(17) 1 D U P 1
O6 O 0.3574(11) 0.3563(9) 0.7556(7) 0.074(2) Uani 0.700000 1 D . P 1
N1 N 0.4700(5) 0.7456(5) 0.5362(4) 0.0374(11) Uani 1.000000 1 . . . .
N2 N 0.0254(6) 0.8668(5) 0.5095(5) 0.0417(12) Uani 1.000000 1 . . . .
N3 N -0.1179(6) 0.9025(5) 0.4855(5) 0.0420(12) Uani 1.000000 1 . . . .
N4 N 0.2419(5) 0.4522(5) 0.3735(4) 0.0364(11) Uani 1.000000 1 . . . .
N5 N -0.1202(6) 0.4605(7) 0.0260(5) 0.0494(14) Uani 1.000000 1 . . . .
N6 N -0.1492(6) 0.4893(6) -0.0677(4) 0.0493(14) Uani 1.000000 1 . . . .
N7 N 0.4507(7) 0.7966(6) 0.8006(5) 0.0556(15) Uani 1.000000 1 . . . .
N8 N 0.9306(7) 0.8809(6) 0.9183(5) 0.0553(15) Uani 1.000000 1 . . . .
N9 N 1.0832(7) 0.8999(6) 0.9633(5) 0.0565(16) Uani 1.000000 1 . . . .
C1 C 0.3258(6) 0.7878(6) 0.5146(5) 0.0369(13) Uani 1.000000 1 . . . .
H1 H 0.2409(6) 0.7196(6) 0.4733(5) 0.0443(16) Uiso 1.000000 1 R . . .
C2 C 0.5903(7) 0.8447(6) 0.5972(5) 0.0395(14) Uani 1.000000 1 . . . .
H2 H 0.6906(7) 0.8177(6) 0.6136(5) 0.0474(17) Uiso 1.000000 1 R . . .
C3 C 0.5717(7) 0.9847(7) 0.6367(5) 0.0429(15) Uani 1.000000 1 . . . .
H3 H 0.6585(7) 1.0506(7) 0.6787(5) 0.0515(18) Uiso 1.000000 1 R . . .
C4 C 0.4255(7) 1.0273(6) 0.6142(5) 0.0406(14) Uani 1.000000 1 . . . .
H4 H 0.4116(7) 1.1218(6) 0.6410(5) 0.0488(17) Uiso 1.000000 1 R . . .
C5 C 0.2978(7) 0.9265(6) 0.5503(5) 0.0356(13) Uani 1.000000 1 . . . .
C6 C 0.1378(7) 0.9663(6) 0.5235(5) 0.0345(13) Uani 1.000000 1 . . . .
C7 C 0.2067(6) 0.4733(6) 0.2757(5) 0.0368(13) Uani 1.000000 1 . . . .
H7 H 0.2862(6) 0.5091(6) 0.2579(5) 0.0441(16) Uiso 1.000000 1 R . . .
C8 C 0.1249(7) 0.4026(7) 0.3984(6) 0.0436(15) Uani 1.000000 1 . . . .
H8 H 0.1474(7) 0.3877(7) 0.4670(6) 0.0523(18) Uiso 1.000000 1 R . . .
C9 C -0.0246(7) 0.3731(8) 0.3276(5) 0.0478(16) Uani 1.000000 1 . . . .
H9 H -0.1021(7) 0.3393(8) 0.3482(5) 0.0574(19) Uiso 1.000000 1 R . . .
C10 C -0.0610(7) 0.3934(7) 0.2259(6) 0.0465(16) Uani 1.000000 1 . . . .
H10 H -0.1628(7) 0.3731(7) 0.1765(6) 0.0558(19) Uiso 1.000000 1 R . . .
C11 C 0.0578(6) 0.4449(6) 0.1982(5) 0.0365(13) Uani 1.000000 1 . . . .
C12 C 0.0265(6) 0.4729(7) 0.0917(5) 0.0400(14) Uani 1.000000 1 . . . .
C13 C 0.6058(9) 0.8241(7) 0.8491(6) 0.0519(17) Uani 1.000000 1 . . . .
H13 H 0.6658(9) 0.7487(7) 0.8431(6) 0.062(2) Uiso 1.000000 1 R . . .
C14 C 0.3678(9) 0.9056(8) 0.8123(6) 0.0532(17) Uani 1.000000 1 . . . .
H14 H 0.2599(9) 0.8886(8) 0.7802(6) 0.064(2) Uiso 1.000000 1 R . . .
C15 C 0.4334(9) 1.0417(8) 0.8693(6) 0.0580(19) Uani 1.000000 1 . . . .
H15 H 0.3704(9) 1.1149(8) 0.8753(6) 0.070(2) Uiso 1.000000 1 R . . .
C16 C 0.5907(9) 1.0701(7) 0.9172(6) 0.0513(17) Uani 1.000000 1 . . . .
H16 H 0.6364(9) 1.1626(7) 0.9556(6) 0.062(2) Uiso 1.000000 1 R . . .
C17 C 0.6815(8) 0.9596(7) 0.9080(5) 0.0454(15) Uani 1.000000 1 . . . .
C18 C 0.8517(8) 0.9826(7) 0.9575(5) 0.0463(16) Uani 1.000000 1 . . . .
C19 C 0.4372(15) 0.4228(14) 0.8684(12) 0.079(4) Uani 0.700000 1 D . P 1
H19d H 0.443(10) 0.5242(14) 0.8817(18) 0.118(6) Uiso 0.700000 1 DGR . P 1
H19e H 0.382(6) 0.394(8) 0.9104(13) 0.118(6) Uiso 0.700000 1 DGR . P 1
H19f H 0.541(4) 0.395(8) 0.890(2) 0.118(6) Uiso 0.700000 1 DGR . P 1
H6 H 0.273(8) 0.316(15) 0.7471(15) 0.111(3) Uiso 0.700000 1 GR . P 1
O6a O 0.4032(5) 0.5241(5) 0.6426(4) 0.0439(10) Uani 1.000000 1 D . . .
C19a C 0.387(4) 0.426(3) 0.699(2) 0.068(8) Uani 0.300000 1 D . P 2
H19a H 0.39(2) 0.476(3) 0.772(6) 0.09(10) Uiso 0.300000 1 DGR . P 2
H19b H 0.288(10) 0.369(14) 0.661(9) 0.06(8) Uiso 0.300000 1 DGR . P 2
H19c H 0.469(14) 0.365(14) 0.703(14) 0.2(3) Uiso 0.300000 1 DGR . P 2
H6aa H 0.362(13) 0.457(4) 0.657(6) 0.0659(15) Uiso 0.700000 1 DG . P 1
H6ab H 0.427(11) 0.592(5) 0.701(4) 0.0659(15) Uiso 0.700000 1 DG . P 1
H6a H 0.4227(5) 0.6043(5) 0.6852(4) 0.0659(15) Uiso 0.300000 1 R . P 2
Cl1a Cl -0.010(2) 0.8263(17) 0.2140(14) 0.058(3) Uani 0.493(17) 1 D U P 2
O2a O -0.131(2) 0.785(2) 0.1110(12) 0.086(5) Uani 0.493(17) 1 D U P 2
O3a O 0.1314(15) 0.7890(15) 0.2012(16) 0.091(5) Uani 0.493(17) 1 D U P 2
O4a O -0.017(2) 0.9680(14) 0.2715(13) 0.072(4) Uani 0.493(17) 1 D U P 2
O5a O -0.051(2) 0.7415(16) 0.2724(14) 0.101(5) Uani 0.493(17) 1 D U P 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.366(5) 2_666 y
Cd1 N1 2.366(5) . y
Cd1 N4 2.363(5) . y
Cd1 N4 2.363(5) 2_666 y
Cd1 O6a 2.337(4) 2_666 y
Cd1 O6a 2.337(4) . y
Cl1 O2 1.38(2) . ?
Cl1 O3 1.436(18) . ?
Cl1 O4 1.43(2) . ?
Cl1 O5 1.39(2) . ?
O6 C19 1.418(15) . ?
O6 H6 0.8200 . ?
N1 C1 1.350(7) . ?
N1 C2 1.336(8) . ?
N2 N3 1.319(7) . ?
N2 C6 1.339(7) . ?
N3 C6 1.331(8) 2_576 ?
N4 C7 1.324(8) . ?
N4 C8 1.345(8) . ?
N5 N6 1.311(8) . ?
N5 C12 1.323(8) . ?
N6 C12 1.341(8) 2_565 ?
N7 C13 1.340(9) . ?
N7 C14 1.325(9) . ?
N8 N9 1.313(8) . ?
N8 C18 1.341(9) . ?
N9 C18 1.320(8) 2_777 ?
C1 H1 0.9300 . ?
C1 C5 1.377(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(9) . ?
C5 C6 1.473(8) . ?
C7 H7 0.9300 . ?
C7 C11 1.385(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.358(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(9) . ?
C11 C12 1.470(9) . ?
C13 H13 0.9300 . ?
C13 C17 1.390(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.358(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(9) . ?
C17 C18 1.465(10) . ?
C19 H19d 0.9600 . ?
C19 H19e 0.9600 . ?
C19 H19f 0.9600 . ?
O6a C19a 1.41(2) . ?
O6a H6aa 0.8500 . ?
O6a H6ab 0.8500 . ?
O6a H6a 0.8200 . ?
C19a H19a 0.9600 . ?
C19a H19b 0.9600 . ?
C19a H19c 0.9600 . ?
Cl1a O2a 1.41(2) . ?
Cl1a O3a 1.404(19) . ?
Cl1a O4a 1.417(19) . ?
Cl1a O5a 1.41(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N1 180.0 2_666 . y
N4 Cd1 N1 91.24(16) . 2_666 y
N4 Cd1 N1 91.24(16) 2_666 . y
N4 Cd1 N1 88.76(16) . . y
N4 Cd1 N1 88.76(16) 2_666 2_666 y
N4 Cd1 N4 180.0 2_666 . y
O6a Cd1 N1 99.08(16) 2_666 . y
O6a Cd1 N1 80.92(16) 2_666 2_666 y
O6a Cd1 N1 99.08(16) . 2_666 y
O6a Cd1 N1 80.92(16) . . y
O6a Cd1 N4 90.53(16) 2_666 . y
O6a Cd1 N4 90.53(16) . 2_666 y
O6a Cd1 N4 89.47(16) . . y
O6a Cd1 N4 89.47(16) 2_666 2_666 y
O6a Cd1 O6a 180.0 2_666 . y
O3 Cl1 O2 114.4(15) . . ?
O4 Cl1 O2 105.5(16) . . ?
O4 Cl1 O3 105.4(13) . . ?
O5 Cl1 O2 114.6(16) . . ?
O5 Cl1 O3 105.3(15) . . ?
O5 Cl1 O4 111.5(16) . . ?
H6 O6 C19 109.5 . . ?
C1 N1 Cd1 119.6(4) . . ?
C2 N1 Cd1 121.7(4) . . ?
C2 N1 C1 117.3(5) . . ?
C6 N2 N3 117.0(5) . . ?
C6 N3 N2 117.1(5) 2_576 . ?
C7 N4 Cd1 121.5(4) . . ?
C8 N4 Cd1 121.1(4) . . ?
C8 N4 C7 117.4(5) . . ?
C12 N5 N6 118.5(5) . . ?
C12 N6 N5 117.2(5) 2_565 . ?
C14 N7 C13 117.1(6) . . ?
C18 N8 N9 117.2(5) . . ?
C18 N9 N8 118.2(6) 2_777 . ?
H1 C1 N1 118.3(3) . . ?
C5 C1 N1 123.5(5) . . ?
C5 C1 H1 118.3(3) . . ?
H2 C2 N1 118.7(3) . . ?
C3 C2 N1 122.6(6) . . ?
C3 C2 H2 118.7(4) . . ?
H3 C3 C2 120.0(4) . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.0(4) . . ?
H4 C4 C3 120.6(4) . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6(3) . . ?
C4 C5 C1 117.9(5) . . ?
C6 C5 C1 121.0(5) . . ?
C6 C5 C4 121.1(5) . . ?
N3 C6 N2 126.0(5) 2_576 . ?
C5 C6 N2 117.0(5) . . ?
C5 C6 N3 117.1(5) . 2_576 ?
H7 C7 N4 118.2(3) . . ?
C11 C7 N4 123.6(5) . . ?
C11 C7 H7 118.2(4) . . ?
H8 C8 N4 118.6(3) . . ?
C9 C8 N4 122.8(6) . . ?
C9 C8 H8 118.6(4) . . ?
H9 C9 C8 120.1(4) . . ?
C10 C9 C8 119.9(6) . . ?
C10 C9 H9 120.1(4) . . ?
H10 C10 C9 120.8(4) . . ?
C11 C10 C9 118.4(6) . . ?
C11 C10 H10 120.8(4) . . ?
C10 C11 C7 117.9(6) . . ?
C12 C11 C7 120.7(5) . . ?
C12 C11 C10 121.4(5) . . ?
N6 C12 N5 124.2(6) 2_565 . ?
C11 C12 N5 118.2(5) . . ?
C11 C12 N6 117.6(5) . 2_565 ?
H13 C13 N7 118.3(4) . . ?
C17 C13 N7 123.4(7) . . ?
C17 C13 H13 118.3(4) . . ?
H14 C14 N7 118.5(4) . . ?
C15 C14 N7 123.1(7) . . ?
C15 C14 H14 118.5(5) . . ?
H15 C15 C14 120.0(5) . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.0(4) . . ?
H16 C16 C15 120.5(4) . . ?
C17 C16 C15 118.9(7) . . ?
C17 C16 H16 120.5(4) . . ?
C16 C17 C13 117.6(7) . . ?
C18 C17 C13 120.6(6) . . ?
C18 C17 C16 121.8(6) . . ?
N9 C18 N8 124.5(6) 2_777 . ?
C17 C18 N8 116.9(6) . . ?
C17 C18 N9 118.6(6) . 2_777 ?
H19d C19 O6 109.5 . . ?
H19e C19 O6 109.5 . . ?
H19e C19 H19d 109.5 . . ?
H19f C19 O6 109.5 . . ?
H19f C19 H19d 109.5 . . ?
H19f C19 H19e 109.5 . . ?
C19a O6a Cd1 130.0(12) . . ?
H6aa O6a Cd1 125.6 . . ?
H6aa O6a C19a 21(8) . . ?
H6ab O6a Cd1 127.1 . . ?
H6ab O6a C19a 91(4) . . ?
H6ab O6a H6aa 104.5 . . ?
H6a O6a Cd1 113.7 . . ?
H6a O6a C19a 108.6(12) . . ?
H6a O6a H6aa 120(3) . . ?
H6a O6a H6ab 18(5) . . ?
H19a C19a O6a 109.5 . . ?
H19b C19a O6a 109.5 . . ?
H19b C19a H19a 109.5 . . ?
H19c C19a O6a 109.5 . . ?
H19c C19a H19a 109.5 . . ?
H19c C19a H19b 109.5 . . ?
O3a Cl1a O2a 109.4(15) . . ?
O4a Cl1a O2a 110.8(16) . . ?
O4a Cl1a O3a 118.6(15) . . ?
O5a Cl1a O2a 103.2(15) . . ?
O5a Cl1a O3a 108.7(15) . . ?
O5a Cl1a O4a 104.8(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 C1 C5 168.1(4) . . . . ?
Cd1 N1 C1 C5 168.1(4) 2_666 . . . ?
Cd1 N1 C2 C3 -167.2(5) . . . . ?
Cd1 N1 C2 C3 -167.2(5) 2_666 . . . ?
Cd1 N4 C7 C11 179.0(4) . . . . ?
Cd1 N4 C7 C11 179.0(4) 2_666 . . . ?
Cd1 N4 C8 C9 -179.6(5) 2_666 . . . ?
Cd1 N4 C8 C9 -179.6(5) . . . . ?
N1 C1 C5 C4 -1.4(7) . . . . ?
N1 C1 C5 C6 179.7(6) . . . . ?
N1 C2 C3 C4 0.2(8) . . . . ?
N2 N3 C6 N2 -0.6(6) . . 2_576 2_576 ?
N2 N3 C6 C5 -180.0(5) . . 2_576 2_576 ?
N2 C6 N3 N2 0.6(6) . . 2_576 2_576 ?
N2 C6 C5 C1 29.4(6) . . . . ?
N2 C6 C5 C4 -149.5(6) . . . . ?
N3 C6 C5 C1 -150.1(6) 2_576 . . . ?
N3 C6 C5 C4 31.1(7) 2_576 . . . ?
N4 C7 C11 C10 0.9(7) . . . . ?
N4 C7 C11 C12 179.1(6) . . . . ?
N4 C8 C9 C10 0.3(8) . . . . ?
N5 N6 C12 N5 -1.3(6) . . 2_565 2_565 ?
N5 N6 C12 C11 178.1(6) . . 2_565 2_565 ?
N5 C12 N6 N5 1.3(6) . . 2_565 2_565 ?
N5 C12 C11 C7 -171.9(6) . . . . ?
N5 C12 C11 C10 6.2(7) . . . . ?
N6 C12 C11 C7 7.5(7) 2_565 . . . ?
N6 C12 C11 C10 -174.4(6) 2_565 . . . ?
N7 C13 C17 C16 0.7(9) . . . . ?
N7 C13 C17 C18 -178.9(7) . . . . ?
N7 C14 C15 C16 -0.0(9) . . . . ?
N8 N9 C18 N8 0.8(7) . . 2_777 2_777 ?
N8 N9 C18 C17 -179.1(6) . . 2_777 2_777 ?
N8 C18 N9 N8 -0.8(7) . . 2_777 2_777 ?
N8 C18 C17 C13 18.9(8) . . . . ?
N8 C18 C17 C16 -160.7(6) . . . . ?
N9 C18 C17 C13 -161.0(7) 2_777 . . . ?
N9 C18 C17 C16 19.4(8) 2_777 . . . ?
C1 C5 C4 C3 1.1(7) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 C6 -180.0(6) . . . . ?
C7 C11 C10 C9 -0.2(7) . . . . ?
C8 C9 C10 C11 -0.4(8) . . . . ?
C9 C10 C11 C12 -178.3(6) . . . . ?
C13 C17 C16 C15 0.3(8) . . . . ?
C14 C15 C16 C17 -0.6(9) . . . . ?
C15 C16 C17 C18 179.9(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Cd1 H6aa 1 11
Cd1 H6ab 1 11
Cl1 O2 1 12
Cl1 O3 1 13
Cl1 O4 1 14
Cl1 O5 1 15
O2 O3 1 16
O2 O4 1 17
O2 O5 1 18
O3 O4 1 19
O3 O5 1 20
O4 O5 1 21
O6 C19 1 1
O6 H19d 1 5
O6 H19e 1 6
O6 H19f 1 7
C19 H19d 1 2
C19 H19e 1 3
C19 H19f 1 4
H19d H19e 1 8
H19d H19f 1 9
H19e H19f 1 10
O6a C19a 1 1
O6a H19a 1 5
O6a H19b 1 6
O6a H19c 1 7
C19a H19a 1 2
C19a H19b 1 3
C19a H19c 1 4
H19a H19b 1 8
H19a H19c 1 9
H19b H19c 1 10
Cl1a O2a 1 12
Cl1a O3a 1 13
Cl1a O4a 1 14
Cl1a O5a 1 15
O2a O3a 1 16
O2a O4a 1 17
O2a O5a 1 18
O3a O4a 1 19
O3a O5a 1 20
O4a O5a 1 21

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.4130 0.0046 0.0046
2 0.0200 0.9600 0.0000 0.0000
3 0.0200 0.9600 0.0000 0.0000
4 0.0200 0.9600 0.0000 0.0000
5 0.0400 1.9551 0.0041 0.0041
6 0.0400 1.9551 0.0041 0.0041
7 0.0400 1.9551 0.0041 0.0041
8 0.0400 1.5677 0.0000 0.0000
9 0.0400 1.5677 0.0000 0.0000
10 0.0400 1.5677 0.0000 0.0000
11 0.0200 2.9227 0.0073 0.0073
12 0.0200 1.3977 0.0155 0.0155
13 0.0200 1.4198 0.0160 0.0160
14 0.0200 1.4230 0.0057 0.0057
15 0.0200 1.4011 0.0080 0.0080
16 0.0400 2.3340 0.0346 0.0346
17 0.0400 2.2837 0.0467 0.0467
18 0.0400 2.2737 0.0612 0.0612
19 0.0400 2.3521 0.0737 0.0737
20 0.0400 2.2672 0.0188 0.0188
21 0.0400 2.2863 0.0468 0.0468

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
Cl1 O2 0.004000 0.000026 -0.006033 -0.008523
Cl1 O3 0.004000 0.002537 -0.008068 -0.012470
Cl1 O4 0.004000 -0.009062 0.002793 -0.008229
Cl1 O5 0.004000 0.002997 0.002755 -0.012653
O2 O3 0.004000 0.026276 0.024438 0.001577
O2 O4 0.004000 -0.021910 0.013078 -0.004475
O2 O5 0.004000 -0.006608 -0.055184 -0.014020
O3 O4 0.004000 -0.008777 -0.014631 -0.018890
O3 O5 0.004000 0.018449 0.025702 -0.008039
O4 O5 0.004000 -0.041547 0.033729 -0.036860
Cl1a O2a 0.004000 -0.000788 0.001423 -0.017604
Cl1a O3a 0.004000 -0.001899 -0.001758 0.000860
Cl1a O4a 0.004000 -0.008700 0.000837 -0.002522
Cl1a O5a 0.004000 0.003618 -0.000607 -0.012390
O2a O3a 0.004000 0.006699 0.022570 0.000730
O2a O4a 0.004000 -0.030503 0.002168 0.005266
O2a O5a 0.004000 0.011596 -0.048750 -0.014133
O3a O4a 0.004000 0.008348 0.024748 0.003293
O3a O5a 0.004000 0.039404 0.031825 -0.003281
O4a O5a 0.004000 -0.000664 0.011355 -0.021052

