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

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

data_231130_nnno3_incl_autored
_database_code_depnum_ccdc_archive 'CCDC 2425108'
loop_
_audit_author_name
_audit_author_address
'Sotaro Kusumoto'
;Kanagawa University
Japan
;
_audit_update_record             
;
2025-02-19 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_audit_creation_date             2025-02-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'Cl5 H2 In O, H2 O, C12 H12 N2'
_chemical_formula_sum            'C12 H16 Cl5 In N2 O2'
_chemical_formula_weight         512.354
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 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
In -0.70596 1.29261 19.16240 18.55960 4.29480 2.03960 0.54760 6.37760 25.84990
92.80290 4.93909978867
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 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
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   18.6884(5)
_cell_length_b                   13.4365(4)
_cell_length_c                   14.1149(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.665(3)
_cell_angle_gamma                90
_cell_volume                     3527.04(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5718
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.7790
_cell_measurement_theta_min      2.2710
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_description       block
_exptl_crystal_F_000             2016.894
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.9837
_diffrn_reflns_Laue_measured_fraction_max 0.8112
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7689
_diffrn_reflns_point_group_measured_fraction_full 0.9837
_diffrn_reflns_point_group_measured_fraction_max 0.8112
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.87
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.9837
_diffrn_measured_fraction_theta_max 0.8112
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  68.00   0.50    5.00    --  -10.00  45.00  90.00  336
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              24
_reflns_limit_h_min              -24
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3444
_reflns_number_total             3623
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5230
_refine_diff_density_min         -0.5037
_refine_diff_density_rms         0.0795
_refine_ls_d_res_high            0.7451
_refine_ls_d_res_low             10.8912
_refine_ls_goodness_of_fit_ref   1.0446
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0169
_refine_ls_restrained_S_all      1.0446
_refine_ls_shift/su_max          0.0022
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+3.6211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0418
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O2(H2b,H2c)
2.b Rotating group:
 O1(H1b,H1c)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C6(H6), C9(H9), C7(H7), C2(H2a), C11(H11), C3(H3), C10(H10),
 C5(H5), C1(H1a), C12(H12)
;
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_refinement_flags_posn
In1 In 0.291522(6) 1.049509(8) 0.593173(8) 0.00942(5) Uani 1.000000 .
Cl5 Cl 0.26786(2) 0.87759(3) 0.53898(3) 0.01434(9) Uani 1.000000 .
Cl1 Cl 0.40464(2) 0.99341(3) 0.68992(3) 0.01429(9) Uani 1.000000 .
Cl2 Cl 0.36930(2) 1.08800(3) 0.46129(3) 0.01410(9) Uani 1.000000 .
Cl3 Cl 0.17944(2) 1.11326(3) 0.50023(3) 0.01573(9) Uani 1.000000 .
Cl4 Cl 0.22688(2) 1.03488(3) 0.73820(3) 0.01590(9) Uani 1.000000 .
O1 O 0.31332(7) 1.20674(8) 0.63664(9) 0.0140(3) Uani 1.000000 .
H1b H 0.2782(4) 1.2291(4) 0.6645(10) 0.0210(4) Uiso 1.000000 GR
H1c H 0.3139(8) 1.2431(2) 0.58723(9) 0.0210(4) Uiso 1.000000 GR
O2 O 0.21027(8) 1.30526(10) 0.71978(10) 0.0215(3) Uani 1.000000 .
H2b H 0.1865(11) 1.3279(12) 0.6700(9) 0.0322(4) Uiso 1.000000 G
H2c H 0.2278(11) 1.3566(8) 0.7487(12) 0.0322(4) Uiso 1.000000 G
N1 N 0.61162(8) 0.13517(11) 0.62396(11) 0.0164(3) Uani 1.000000 .
H1 H 0.63427(8) 0.07797(11) 0.62134(11) 0.0196(4) Uiso 1.000000 R
N2 N 0.42344(8) 0.77085(11) 0.63099(11) 0.0189(3) Uani 1.000000 .
H2 H 0.40110(8) 0.82833(11) 0.63325(11) 0.0227(4) Uiso 1.000000 R
C4 C 0.54136(9) 0.31340(13) 0.62876(12) 0.0129(3) Uani 1.000000 .
C6 C 0.50223(9) 0.40806(13) 0.62803(13) 0.0155(4) Uani 1.000000 .
H6 H 0.45147(9) 0.40508(13) 0.62843(13) 0.0186(4) Uiso 1.000000 R
C8 C 0.49292(9) 0.59189(13) 0.62620(12) 0.0133(3) Uani 1.000000 .
C9 C 0.53142(10) 0.68151(13) 0.63292(14) 0.0178(4) Uani 1.000000 .
H9 H 0.58240(10) 0.68075(13) 0.63538(14) 0.0214(5) Uiso 1.000000 R
C7 C 0.53228(9) 0.49779(13) 0.62686(13) 0.0145(4) Uani 1.000000 .
H7 H 0.58302(9) 0.50094(13) 0.62641(13) 0.0174(4) Uiso 1.000000 R
C2 C 0.65028(10) 0.21813(13) 0.63924(13) 0.0164(4) Uani 1.000000 .
H2a H 0.70128(10) 0.21458(13) 0.64796(13) 0.0197(4) Uiso 1.000000 R
C11 C 0.41773(10) 0.59674(14) 0.62016(14) 0.0180(4) Uani 1.000000 .
H11 H 0.39004(10) 0.53737(14) 0.61429(14) 0.0216(5) Uiso 1.000000 R
C3 C 0.61658(9) 0.30831(13) 0.64237(13) 0.0160(4) Uani 1.000000 .
H3 H 0.64410(9) 0.36731(13) 0.65373(13) 0.0191(4) Uiso 1.000000 R
C10 C 0.49558(10) 0.77028(14) 0.63596(14) 0.0201(4) Uani 1.000000 .
H10 H 0.52162(10) 0.83107(14) 0.64154(14) 0.0241(5) Uiso 1.000000 R
C5 C 0.50371(10) 0.22408(14) 0.61518(15) 0.0210(4) Uani 1.000000 .
H5 H 0.45263(10) 0.22462(14) 0.60773(15) 0.0252(5) Uiso 1.000000 R
C1 C 0.53981(10) 0.13570(14) 0.61251(15) 0.0214(4) Uani 1.000000 .
H1a H 0.51398(10) 0.07510(14) 0.60257(15) 0.0257(5) Uiso 1.000000 R
C12 C 0.38414(10) 0.68729(14) 0.62274(14) 0.0207(4) Uani 1.000000 .
H12 H 0.33316(10) 0.69080(14) 0.61868(14) 0.0249(5) Uiso 1.000000 R


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
In1 Cl5 2.4597(4) . ?
In1 Cl1 2.5163(4) . ?
In1 Cl2 2.5259(4) . ?
In1 Cl3 2.5099(4) . ?
In1 Cl4 2.4852(4) . ?
In1 O1 2.2262(11) . ?
N1 C2 1.334(2) . ?
N1 C1 1.336(2) . ?
N2 C10 1.343(2) . ?
N2 C12 1.340(2) . ?
C4 C6 1.467(2) . ?
C4 C3 1.401(2) . ?
C4 C5 1.395(2) . ?
C6 C7 1.331(3) . ?
C8 C9 1.401(2) . ?
C8 C7 1.462(2) . ?
C8 C11 1.401(2) . ?
C9 C10 1.371(3) . ?
C2 C3 1.368(2) . ?
C11 C12 1.371(3) . ?
C5 C1 1.368(3) . ?

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
Cl1 In1 Cl5 90.176(14) . . ?
Cl2 In1 Cl5 93.554(14) . . ?
Cl2 In1 Cl1 86.992(14) . . ?
Cl3 In1 Cl5 92.454(14) . . ?
Cl3 In1 Cl1 177.342(14) . . ?
Cl3 In1 Cl2 93.222(14) . . ?
Cl4 In1 Cl5 95.439(14) . . ?
Cl4 In1 Cl1 88.851(15) . . ?
Cl4 In1 Cl2 170.102(15) . . ?
Cl4 In1 Cl3 90.520(15) . . ?
O1 In1 Cl5 177.87(3) . . ?
O1 In1 Cl1 90.78(3) . . ?
O1 In1 Cl2 84.59(3) . . ?
O1 In1 Cl3 86.60(3) . . ?
O1 In1 Cl4 86.48(3) . . ?
C1 N1 C2 122.46(16) . . ?
C12 N2 C10 122.57(16) . . ?
C3 C4 C6 122.41(16) . . ?
C5 C4 C6 120.04(15) . . ?
C5 C4 C3 117.54(16) . . ?
C7 C6 C4 125.10(16) . . ?
C7 C8 C9 119.22(16) . . ?
C11 C8 C9 117.99(16) . . ?
C11 C8 C7 122.78(16) . . ?
C10 C9 C8 120.05(17) . . ?
C8 C7 C6 124.81(17) . . ?
C3 C2 N1 120.09(16) . . ?
C12 C11 C8 119.91(17) . . ?
C2 C3 C4 119.83(17) . . ?
C9 C10 N2 119.63(17) . . ?
C1 C5 C4 120.47(17) . . ?
C5 C1 N1 119.58(17) . . ?
C11 C12 N2 119.82(17) . . ?

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
N1 C2 C3 C4 -0.5(2) . . . . ?
N1 C1 C5 C4 0.7(2) . . . . ?
N2 C10 C9 C8 -1.0(2) . . . . ?
N2 C12 C11 C8 0.0(2) . . . . ?
C4 C6 C7 C8 -179.95(17) . . . . ?
C6 C7 C8 C9 174.76(19) . . . . ?
C6 C7 C8 C11 -4.5(2) . . . . ?


_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
- Detector area scaling
;
####################################################################### 
# 
# 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_231120_nnore_uv_bicl2_autored
_database_code_depnum_ccdc_archive 'CCDC 2425110'
loop_
_audit_author_name
_audit_author_address
'Sotaro Kusumoto'
;Kanagawa University
Japan
;
_audit_update_record             
;
2025-02-19 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_audit_creation_date             2025-02-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'Bi2 Cl10, 2(C12 H12 N2)'
_chemical_formula_sum            'C24 H24 Bi2 Cl10 N4'
_chemical_formula_weight         1140.971
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
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Bi -3.98376 10.58997 33.36890 12.95100 16.58770 6.46920 0.70400 2.92380 8.79370
48.00930 13.5782003403
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 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
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   18.4183(11)
_cell_length_b                   12.9016(8)
_cell_length_c                   13.7365(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.937(5)
_cell_angle_gamma                90
_cell_volume                     3256.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5115
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.7110
_cell_measurement_theta_min      2.2830
_exptl_absorpt_coefficient_mu    11.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.327
_exptl_crystal_description       block
_exptl_crystal_F_000             2107.691
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.9949
_diffrn_reflns_Laue_measured_fraction_max 0.8180
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7483
_diffrn_reflns_point_group_measured_fraction_full 0.9949
_diffrn_reflns_point_group_measured_fraction_max 0.8180
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.93
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.9949
_diffrn_measured_fraction_theta_max 0.8180
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  80.00   0.50    5.00    --  -10.00  45.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3208
_reflns_number_total             3385
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.2708
_refine_diff_density_min         -1.1940
_refine_diff_density_rms         0.1889
_refine_ls_d_res_high            0.7445
_refine_ls_d_res_low             10.5588
_refine_ls_goodness_of_fit_ref   1.0455
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      1.0455
_refine_ls_shift/su_max          0.0086
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+9.4053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0512
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C5(H5), C11(H11), C12(H12), C6(H6), C3(H3), C10(H10), C9(H9),
 C2(H2a), C7(H7), C1(H1a)
;
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_refinement_flags_posn
Bi1 Bi 0.291474(6) -0.100144(9) 0.483781(9) 0.01095(6) Uani 1.000000 .
Cl5 Cl 0.22219(5) -0.10219(7) 0.30448(7) 0.0184(2) Uani 1.000000 .
Cl4 Cl 0.16172(5) -0.18256(7) 0.54927(6) 0.01716(18) Uani 1.000000 .
Cl3 Cl 0.34776(6) -0.08492(7) 0.66901(7) 0.0210(2) Uani 1.000000 .
Cl2 Cl 0.41533(5) -0.04912(7) 0.41455(7) 0.0199(2) Uani 1.000000 .
Cl1 Cl 0.26097(5) 0.09438(6) 0.49061(7) 0.0199(2) Uani 1.000000 .
N1 N 0.63805(17) 0.8260(2) 0.3098(2) 0.0176(7) Uani 1.000000 .
H1 H 0.66300(17) 0.8813(2) 0.2950(2) 0.0211(8) Uiso 1.000000 R
N2 N 0.41107(17) 0.1954(2) 0.3877(2) 0.0167(6) Uani 1.000000 .
H2 H 0.38596(17) 0.1375(2) 0.3902(2) 0.0200(8) Uiso 1.000000 R
C5 C 0.5338(2) 0.7538(3) 0.3710(3) 0.0173(8) Uani 1.000000 .
H5 H 0.4879(2) 0.7627(3) 0.3976(3) 0.0208(9) Uiso 1.000000 R
C11 C 0.4144(2) 0.3772(3) 0.3907(3) 0.0181(8) Uani 1.000000 .
H11 H 0.3900(2) 0.4416(3) 0.3962(3) 0.0217(9) Uiso 1.000000 R
C8 C 0.4894(2) 0.3751(3) 0.3788(3) 0.0156(7) Uani 1.000000 .
C12 C 0.3764(2) 0.2860(3) 0.3943(3) 0.0182(8) Uani 1.000000 .
H12 H 0.3255(2) 0.2872(3) 0.4015(3) 0.0219(9) Uiso 1.000000 R
C6 C 0.5132(2) 0.5651(3) 0.3735(3) 0.0185(8) Uani 1.000000 .
H6 H 0.4648(2) 0.5783(3) 0.3902(3) 0.0222(9) Uiso 1.000000 R
C3 C 0.6265(2) 0.6447(3) 0.3126(3) 0.0185(8) Uani 1.000000 .
H3 H 0.6455(2) 0.5780(3) 0.2996(3) 0.0222(9) Uiso 1.000000 R
C4 C 0.5598(2) 0.6535(3) 0.3533(2) 0.0161(8) Uani 1.000000 .
C10 C 0.4827(2) 0.1899(3) 0.3775(3) 0.0187(8) Uani 1.000000 .
H10 H 0.5057(2) 0.1243(3) 0.3738(3) 0.0225(9) Uiso 1.000000 R
C9 C 0.5227(2) 0.2783(3) 0.3722(3) 0.0184(8) Uani 1.000000 .
H9 H 0.5735(2) 0.2741(3) 0.3640(3) 0.0220(9) Uiso 1.000000 R
C2 C 0.6653(2) 0.7323(3) 0.2909(3) 0.0175(8) Uani 1.000000 .
H2a H 0.7109(2) 0.7262(3) 0.2629(3) 0.0210(9) Uiso 1.000000 R
C7 C 0.5355(2) 0.4671(3) 0.3693(3) 0.0178(8) Uani 1.000000 .
H7 H 0.5854(2) 0.4557(3) 0.3595(3) 0.0214(9) Uiso 1.000000 R
C1 C 0.5747(2) 0.8390(3) 0.3499(3) 0.0199(8) Uani 1.000000 .
H1a H 0.5580(2) 0.9067(3) 0.3638(3) 0.0239(10) Uiso 1.000000 R


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
Bi1 Cl5 2.6952(10) . ?
Bi1 Cl4 2.8189(9) . ?
Bi1 Cl4 2.9769(9) 7_546 ?
Bi1 Cl3 2.6880(10) . ?
Bi1 Cl2 2.6152(9) . ?
Bi1 Cl1 2.5749(8) . ?
N1 C2 1.341(5) . ?
N1 C1 1.334(5) . ?
N2 C12 1.338(5) . ?
N2 C10 1.339(5) . ?
C5 C4 1.407(5) . ?
C5 C1 1.374(5) . ?
C11 C8 1.401(5) . ?
C11 C12 1.372(5) . ?
C8 C9 1.397(5) . ?
C8 C7 1.471(5) . ?
C6 C4 1.465(5) . ?
C6 C7 1.332(5) . ?
C3 C4 1.389(5) . ?
C3 C2 1.381(5) . ?
C10 C9 1.362(5) . ?

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
Cl4 Bi1 Cl5 85.95(3) . . ?
Cl4 Bi1 Cl5 88.58(2) 7_546 . ?
Cl3 Bi1 Cl5 173.42(3) . . ?
Cl3 Bi1 Cl4 96.68(3) . 7_546 ?
Cl3 Bi1 Cl4 90.33(3) . . ?
Cl2 Bi1 Cl5 92.31(3) . . ?
Cl2 Bi1 Cl4 172.21(3) . . ?
Cl2 Bi1 Cl4 84.99(2) . 7_546 ?
Cl2 Bi1 Cl3 92.09(3) . . ?
Cl1 Bi1 Cl5 87.25(3) . . ?
Cl1 Bi1 Cl4 99.45(3) . . ?
Cl1 Bi1 Cl4 171.73(3) . 7_546 ?
Cl1 Bi1 Cl3 88.01(3) . . ?
Cl1 Bi1 Cl2 88.04(3) . . ?
C1 N1 C2 122.9(3) . . ?
C10 N2 C12 122.1(3) . . ?
C1 C5 C4 120.1(3) . . ?
C12 C11 C8 119.7(3) . . ?
C9 C8 C11 117.8(3) . . ?
C7 C8 C11 125.0(3) . . ?
C7 C8 C9 117.2(3) . . ?
C11 C12 N2 120.0(3) . . ?
C7 C6 C4 123.0(4) . . ?
C2 C3 C4 120.4(4) . . ?
C6 C4 C5 118.3(3) . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 C6 123.9(3) . . ?
C9 C10 N2 120.2(4) . . ?
C10 C9 C8 120.2(4) . . ?
C3 C2 N1 119.3(3) . . ?
C6 C7 C8 125.5(4) . . ?
C5 C1 N1 119.6(4) . . ?

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
N1 C2 C3 C4 0.2(4) . . . . ?
N1 C1 C5 C4 2.1(4) . . . . ?
N2 C12 C11 C8 0.8(4) . . . . ?
N2 C10 C9 C8 0.8(4) . . . . ?
C5 C4 C6 C7 -172.6(3) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C11 C8 C9 C10 -0.1(4) . . . . ?
C11 C8 C7 C6 2.0(5) . . . . ?
C8 C7 C6 C4 -173.3(3) . . . . ?
C6 C4 C3 C2 176.4(4) . . . . ?


_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
- Detector area scaling
;
####################################################################### 
# 
# 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_240724_nnincl_uv_autored
_database_code_depnum_ccdc_archive 'CCDC 2425113'
loop_
_audit_author_name
_audit_author_address
'Sotaro Kusumoto'
;Kanagawa University
Japan
;
_audit_update_record             
;
2025-02-19 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_audit_creation_date             2025-02-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'Cl6 In, Cl, 4(H2 O), C24 H24 N4'
_chemical_formula_sum            'C24 H32 Cl7 In N4 O4'
_chemical_formula_weight         803.532
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 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
In -0.70596 1.29261 19.16240 18.55960 4.29480 2.03960 0.54760 6.37760 25.84990
92.80290 4.93909978867
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x,z
3 y,-x+1/2,z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 y-1/2,-x,-z
7 -y,x-1/2,-z
8 x-1/2,y-1/2,-z

_symmetry_Int_Tables_number      85
_cell_length_a                   13.3333(5)
_cell_length_b                   13.3333(5)
_cell_length_c                   8.8676(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1576.45(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2520
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.6920
_cell_measurement_theta_min      2.7820
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       block
_exptl_crystal_F_000             808.934
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0098
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.9819
_diffrn_reflns_Laue_measured_fraction_max 0.8396
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3152
_diffrn_reflns_point_group_measured_fraction_full 0.9819
_diffrn_reflns_point_group_measured_fraction_max 0.8396
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.76
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.9819
_diffrn_measured_fraction_theta_max 0.8396
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  55.00   0.50   10.00    --  -10.00  45.00  90.00  168
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                1645
_reflns_number_total             1701
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'DTREK_VERSION=d*TREK version 9.5W -- May 25 2006'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.3977
_refine_diff_density_min         -0.9334
_refine_diff_density_rms         0.1289
_refine_ls_d_res_high            0.7412
_refine_ls_d_res_low             7.3837
_refine_ls_goodness_of_fit_ref   1.0207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    15
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.0207
_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)+(0.0448P)²+2.0124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0743
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1b,H1c)
2.b Ternary CH refined with riding coordinates:
 C1(H1a)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6), C5(H5), C3(H3), C4(H4)
;
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
In1 In 0.25 0.25 0.62036(3) 0.01648(11) Uani 1.000000 4 S T P
Cl3 Cl 0.31612(4) 0.42947(4) 0.62375(6) 0.02408(14) Uani 1.000000 1 . . .
Cl4 Cl 0.25 0.75 0.5 0.0309(3) Uani 1.000000 4 S T P
Cl1 Cl 0.25 0.25 0.34057(12) 0.0295(2) Uani 1.000000 4 S T P
Cl2 Cl 0.25 0.25 0.90122(11) 0.0239(2) Uani 1.000000 4 S T P
O1 O 0.19148(15) 0.53448(14) 0.3762(2) 0.0371(5) Uani 1.000000 1 . . .
H1b H 0.224(2) 0.5009(18) 0.442(3) 0.0556(7) Uiso 1.000000 1 G . .
H1c H 0.200(3) 0.5953(6) 0.402(3) 0.0556(7) Uiso 1.000000 1 G . .
N1 N 0.04766(14) 0.43698(14) 0.2331(2) 0.0229(4) Uani 1.000000 1 . . .
H1 H 0.09631(14) 0.46508(14) 0.2851(2) 0.0275(5) Uiso 1.000000 1 R . .
C1 C -0.18495(14) 0.29818(14) -0.0178(2) 0.0151(4) Uani 1.000000 1 . . .
H1a H -0.17293(14) 0.30708(14) -0.1283(2) 0.0181(5) Uiso 1.000000 1 R . .
C2 C -0.10397(15) 0.35072(14) 0.0699(2) 0.0158(4) Uani 1.000000 1 . . .
C6 C -0.04610(17) 0.44337(16) 0.2845(3) 0.0236(4) Uani 1.000000 1 . . .
H6 H -0.05931(17) 0.47750(16) 0.3764(3) 0.0283(5) Uiso 1.000000 1 R . .
C5 C -0.12413(15) 0.40058(16) 0.2047(2) 0.0198(4) Uani 1.000000 1 . . .
H5 H -0.19092(15) 0.40509(16) 0.2413(2) 0.0238(5) Uiso 1.000000 1 R . .
C3 C -0.00479(16) 0.34597(16) 0.0197(2) 0.0222(4) Uani 1.000000 1 . . .
H3 H 0.01095(16) 0.31319(16) -0.0724(2) 0.0266(5) Uiso 1.000000 1 R . .
C4 C 0.07006(17) 0.38921(18) 0.1049(3) 0.0253(5) Uani 1.000000 1 . . .
H4 H 0.13783(17) 0.38505(18) 0.0724(3) 0.0303(6) Uiso 1.000000 1 R . .


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
In1 Cl3 2.5504(5) 4 ?
In1 Cl3 2.5504(5) 3 ?
In1 Cl3 2.5504(5) 2 ?
In1 Cl3 2.5504(5) . ?
In1 Cl1 2.4810(11) . ?
In1 Cl2 2.4905(10) . ?
N1 C6 1.333(3) . ?
N1 C4 1.337(3) . ?
C1 C1 1.559(3) 6 ?
C1 C1 1.559(3) 7_565 ?
C1 C2 1.503(3) . ?
C2 C5 1.394(3) . ?
C2 C3 1.397(3) . ?
C6 C5 1.382(3) . ?
C3 C4 1.378(3) . ?

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
Cl3 In1 Cl3 178.65(2) . 4 ?
Cl3 In1 Cl3 89.992(2) 2 . ?
Cl3 In1 Cl3 178.65(2) 3 2 ?
Cl3 In1 Cl3 89.992(2) 3 . ?
Cl3 In1 Cl3 89.992(2) 2 4 ?
Cl3 In1 Cl3 89.992(2) 3 4 ?
Cl1 In1 Cl3 90.676(12) . 4 ?
Cl1 In1 Cl3 90.676(12) . . ?
Cl1 In1 Cl3 90.676(12) . 2 ?
Cl1 In1 Cl3 90.676(12) . 3 ?
Cl2 In1 Cl3 89.324(12) . 4 ?
Cl2 In1 Cl3 89.324(12) . 3 ?
Cl2 In1 Cl3 89.324(12) . 2 ?
Cl2 In1 Cl3 89.324(12) . . ?
Cl2 In1 Cl1 180.0 . . ?
C4 N1 C6 122.05(19) . . ?
C2 C1 C1 116.8(2) . 6 ?
C5 C2 C1 121.80(18) . . ?
C3 C2 C1 119.63(18) . . ?
C3 C2 C5 118.51(18) . . ?
C5 C6 N1 120.3(2) . . ?
C6 C5 C2 119.40(19) . . ?
C4 C3 C2 119.49(19) . . ?
C3 C4 N1 120.2(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
N1 C6 C5 C2 -0.0(3) . . . . ?
N1 C4 C3 C2 -1.3(3) . . . . ?
C1 C1 C1 C1 -22.85(4) . 6 4_455 7_565 ?
C1 C1 C1 C1 22.85(4) . 7_565 4_455 6 ?
C1 C1 C1 C2 147.38(16) 4_455 6 . . ?
C1 C1 C1 C2 -143.14(15) 4_455 7_565 . . ?
C1 C1 C2 C5 -91.8(2) 6 . . . ?
C1 C1 C2 C5 13.1(2) 7_565 . . . ?
C1 C1 C2 C3 85.1(2) 6 . . . ?
C1 C1 C2 C3 -170.0(2) 7_565 . . . ?
C1 C2 C5 C6 176.8(2) . . . . ?
C1 C2 C3 C4 -176.2(2) . . . . ?


_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
- Detector area scaling
;
####################################################################### 
# 
# 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_240527_nnsn_cl_autored
_database_code_depnum_ccdc_archive 'CCDC 2425112'
loop_
_audit_author_name
_audit_author_address
'Sotaro Kusumoto'
;Kanagawa University
Japan
;
_audit_update_record             
;
2025-02-19 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_audit_creation_date             2025-01-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'Cl6 Sn, 2(C6 H6 N)'
_chemical_formula_sum            'C12 H12 Cl6 N2 Sn'
_chemical_formula_weight         515.668
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
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sn -0.62110 1.42230 19.18890 19.10050 4.45850 2.46630 5.83030 0.50310 26.89090
83.95710 4.78210020065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-C 2yc (x+z,y,-x)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z
3 -x,-y,-z
4 x-1/2,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z+1/2
8 x,-y+1/2,z+1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   7.1093(3)
_cell_length_b                   14.9953(5)
_cell_length_c                   32.2219(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.529(3)
_cell_angle_gamma                90
_cell_volume                     3433.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5452
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.7020
_cell_measurement_theta_min      2.2770
_exptl_absorpt_coefficient_mu    2.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       block
_exptl_crystal_F_000             2002.632
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.9891
_diffrn_reflns_Laue_measured_fraction_max 0.8377
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            8098
_diffrn_reflns_point_group_measured_fraction_full 0.9891
_diffrn_reflns_point_group_measured_fraction_max 0.8377
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         2.33
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.9891
_diffrn_measured_fraction_theta_max 0.8377
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  80.00   0.50    5.00    --  -10.00  45.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              -40
_reflns_number_gt                3286
_reflns_number_total             3747
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'DTREK_VERSION=d*TREK version 9.5W -- May 25 2006'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.1131
_refine_diff_density_min         -1.1052
_refine_diff_density_rms         0.2257
_refine_ls_d_res_high            0.7391
_refine_ls_d_res_low             8.7298
_refine_ls_goodness_of_fit_ref   1.0602
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.0602
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0005P)²+40.1562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0679
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: C5(0.5) C4(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N2(H2), C15(H15), C19(H19), C17(H17), C18(H18), C20(H20), C8(H8),
 C2(H2a), C7(H7), C1(H1a)
;
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
Sn1 Sn 0.74061(4) 0.765690(18) 0.374652(8) 0.01397(7) Uani 1.000000 1 . . .
Cl5 Cl 0.71616(16) 0.77873(7) 0.45014(3) 0.0246(2) Uani 1.000000 1 . . .
Cl3 Cl 0.55844(16) 0.62836(7) 0.37591(3) 0.0269(2) Uani 1.000000 1 . . .
Cl6 Cl 0.92061(16) 0.90222(7) 0.37353(3) 0.0265(2) Uani 1.000000 1 . . .
Cl2 Cl 0.76820(17) 0.75270(7) 0.29935(3) 0.0270(2) Uani 1.000000 1 . . .
Cl1 Cl 0.45631(16) 0.85019(8) 0.36487(4) 0.0312(3) Uani 1.000000 1 . . .
Cl4 Cl 1.02389(16) 0.67816(8) 0.38398(3) 0.0290(2) Uani 1.000000 1 . . .
N4 N 0.7061(5) 0.9430(2) 0.25212(12) 0.0269(9) Uani 1.000000 1 . . .
H4 H 0.7039(5) 0.8848(2) 0.25583(12) 0.0323(10) Uiso 1.000000 1 R . .
C16 C 0.7248(6) 1.1240(3) 0.24138(13) 0.0198(9) Uani 1.000000 1 . . .
N2 N 0.75 -0.0271(4) 0.5 0.0462(18) Uani 1.000000 2 S T P
H2 H 0.75 -0.0858(4) 0.5 0.055(2) Uiso 1.000000 2 RS T P
N1 N 0.75 0.5880(4) 0.5 0.0418(19) Uani 1.000000 2 S T P
C15 C 0.7434(6) 1.2197(3) 0.23490(13) 0.0214(9) Uani 1.000000 1 . . .
H15 H 0.7464(6) 1.2405(3) 0.20707(13) 0.0256(11) Uiso 1.000000 1 R . .
C19 C 0.7571(6) 1.0653(3) 0.20861(13) 0.0240(9) Uani 1.000000 1 . . .
H19 H 0.7861(6) 1.0882(3) 0.18205(13) 0.0288(11) Uiso 1.000000 1 R . .
C6 C 0.75 0.4078(4) 0.5 0.0360(19) Uani 1.000000 2 S T P
C3 C 0.75 0.1530(4) 0.5 0.0294(16) Uani 1.000000 2 S T P
C17 C 0.6763(6) 1.0871(3) 0.27971(13) 0.0233(9) Uani 1.000000 1 . . .
H17 H 0.6491(6) 1.1249(3) 0.30244(13) 0.0280(11) Uiso 1.000000 1 R . .
C18 C 0.6683(6) 0.9963(3) 0.28414(14) 0.0261(10) Uani 1.000000 1 . . .
H18 H 0.6359(6) 0.9711(3) 0.31004(14) 0.0314(12) Uiso 1.000000 1 R . .
C20 C 0.7471(6) 0.9750(3) 0.21460(15) 0.0272(10) Uani 1.000000 1 . . .
H20 H 0.7692(6) 0.9353(3) 0.19227(15) 0.0326(12) Uiso 1.000000 1 R . .
C8 C 0.7975(7) 0.5456(4) 0.46595(17) 0.0387(13) Uani 1.000000 1 . . .
H8 H 0.8317(7) 0.5783(4) 0.44207(17) 0.0464(16) Uiso 1.000000 1 R . .
C2 C 0.7330(7) 0.1058(4) 0.46317(16) 0.0397(13) Uani 1.000000 1 . . .
H2a H 0.7217(7) 0.1365(4) 0.43744(16) 0.0477(15) Uiso 1.000000 1 R . .
C7 C 0.7972(7) 0.4553(4) 0.46512(16) 0.0377(13) Uani 1.000000 1 . . .
H7 H 0.8296(7) 0.4247(4) 0.44051(16) 0.0452(15) Uiso 1.000000 1 R . .
C1 C 0.7328(7) 0.0149(4) 0.46413(19) 0.0452(15) Uani 1.000000 1 . . .
H1a H 0.7203(7) -0.0181(4) 0.43904(19) 0.0542(18) Uiso 1.000000 1 R . .
C5 C 0.7452(12) 0.3119(6) 0.5151(3) 0.0191(17) Uani 0.500000 1 . . .
C4 C 0.7580(12) 0.2489(5) 0.4863(2) 0.0183(18) Uani 0.500000 1 . . .
H1 H 0.75 0.635(6) 0.5 0.05(3) Uiso 1.000000 2 S T P
H4a H 0.771(8) 0.284(4) 0.4574(18) 0.047(16) Uiso 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
Sn1 Cl5 2.4510(10) . ?
Sn1 Cl3 2.4335(11) . ?
Sn1 Cl6 2.4151(11) . ?
Sn1 Cl2 2.4472(10) . ?
Sn1 Cl1 2.3992(11) . ?
Sn1 Cl4 2.4159(11) . ?
N4 C18 1.338(6) . ?
N4 C20 1.340(6) . ?
C16 C15 1.457(6) . ?
C16 C19 1.398(6) . ?
C16 C17 1.405(6) . ?
N2 C1 1.319(7) . ?
N2 C1 1.319(7) 2_656 ?
N1 C8 1.320(6) . ?
N1 C8 1.320(6) 2_656 ?
C15 C15 1.333(8) 7_675 ?
C19 C20 1.370(6) . ?
C6 C7 1.380(6) 2_656 ?
C6 C7 1.380(6) . ?
C6 C5 1.519(10) . ?
C6 C5 1.519(10) 2_656 ?
C3 C2 1.384(6) 2_656 ?
C3 C2 1.384(6) . ?
C3 C4 1.507(9) 2_656 ?
C3 C4 1.507(9) . ?
C17 C18 1.371(6) . ?
C8 C7 1.353(8) . ?
C2 C1 1.364(8) . ?
C5 C5 0.974(16) 2_656 ?
C5 C4 1.328(10) . ?
C5 C4 0.945(11) 2_656 ?
C4 C4 0.896(17) 2_656 ?

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
Cl3 Sn1 Cl5 89.95(4) . . ?
Cl6 Sn1 Cl5 89.94(4) . . ?
Cl6 Sn1 Cl3 179.82(4) . . ?
Cl2 Sn1 Cl5 179.47(4) . . ?
Cl2 Sn1 Cl3 90.34(4) . . ?
Cl2 Sn1 Cl6 89.77(4) . . ?
Cl1 Sn1 Cl5 90.37(4) . . ?
Cl1 Sn1 Cl3 90.13(4) . . ?
Cl1 Sn1 Cl6 89.72(4) . . ?
Cl1 Sn1 Cl2 90.07(4) . . ?
Cl4 Sn1 Cl5 90.05(4) . . ?
Cl4 Sn1 Cl3 88.88(4) . . ?
Cl4 Sn1 Cl6 91.27(4) . . ?
Cl4 Sn1 Cl2 89.51(4) . . ?
Cl4 Sn1 Cl1 178.92(4) . . ?
C20 N4 C18 122.3(4) . . ?
C19 C16 C15 119.6(4) . . ?
C17 C16 C15 122.6(4) . . ?
C17 C16 C19 117.7(4) . . ?
C1 N2 C1 123.0(6) 2_656 . ?
C8 N1 C8 122.4(7) 2_656 . ?
C15 C15 C16 124.9(5) 7_675 . ?
C20 C19 C16 120.4(4) . . ?
C7 C6 C7 117.8(6) . 2_656 ?
C5 C6 C7 102.8(4) . 2_656 ?
C5 C6 C7 139.2(5) . . ?
C5 C6 C7 139.2(5) 2_656 2_656 ?
C5 C6 C7 102.8(4) 2_656 . ?
C5 C6 C5 37.4(6) 2_656 . ?
C2 C3 C2 118.5(6) . 2_656 ?
C4 C3 C2 103.9(4) 2_656 2_656 ?
C4 C3 C2 137.5(5) 2_656 . ?
C4 C3 C2 137.5(5) . 2_656 ?
C4 C3 C2 103.9(4) . . ?
C4 C3 C4 34.6(6) . 2_656 ?
C18 C17 C16 119.6(4) . . ?
C17 C18 N4 120.3(4) . . ?
C19 C20 N4 119.7(4) . . ?
C7 C8 N1 119.9(5) . . ?
C1 C2 C3 119.5(5) . 2_656 ?
C8 C7 C6 120.0(5) . 2_656 ?
C2 C1 N2 119.8(5) . 2_656 ?
C5 C5 C6 71.3(3) 2_656 . ?
C4 C5 C6 116.6(6) . . ?
C4 C5 C6 158.8(10) 2_656 . ?
C5 C4 C3 118.0(7) . 2_656 ?
C5 C4 C3 164.9(10) 2_656 2_656 ?
C4 C4 C3 72.7(3) 2_656 2_656 ?
C4 C4 C5 45.3(5) 2_656 . ?
C4 C4 C5 92.3(7) 2_656 2_656 ?
C4 H4a C5 54(3) . 2_656 ?

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
N4 C18 C17 C16 -0.2(5) . . . . ?
N4 C20 C19 C16 0.0(5) . . . . ?
C16 C15 C15 C16 -180.0(6) . . 7_675 7_675 ?
N2 C1 C2 C3 -0.5(5) . . . 2_656 ?
N2 C1 C2 C3 -0.5(5) . 2_656 2_656 . ?
N1 C8 C7 C6 -0.9(5) . . . 2_656 ?
N1 C8 C7 C6 -0.9(5) . 2_656 2_656 . ?
C6 C5 C5 C4 -178.5(16) . . 2_656 2_656 ?
C6 C5 C5 C4 -178.5(16) . 2_656 . . ?
C6 C5 C5 C4 178.5(8) . 2_656 . 2_656 ?
C6 C5 C5 C4 178.5(8) . . 2_656 . ?
C6 C5 C4 C3 -178.9(5) . . . 2_656 ?
C6 C5 C4 C3 14(5) . . 2_656 . ?
C6 C5 C4 C3 14(5) . 2_656 . 2_656 ?
C6 C5 C4 C3 -178.9(5) . 2_656 2_656 . ?
C6 C5 C4 C5 -1.6(13) . 2_656 2_656 . ?
C6 C5 C4 C5 -1.6(13) . . . 2_656 ?
C6 C5 C4 C5 4(2) . . 2_656 2_656 ?
C6 C5 C4 C5 4(2) . 2_656 . . ?
C6 C5 C4 C4 7(2) . 2_656 . 2_656 ?
C6 C5 C4 C4 7(2) . . 2_656 . ?
C6 C5 C4 C4 -177(2) . . . 2_656 ?
C6 C5 C4 C4 -177(2) . 2_656 2_656 . ?
C3 C4 C5 C5 -177(2) . 2_656 2_656 . ?
C3 C4 C5 C5 9(3) . . 2_656 . ?
C3 C4 C5 C5 -177(2) . . . 2_656 ?
C3 C4 C5 C5 9(3) . 2_656 . 2_656 ?
C3 C4 C5 C4 6(3) . . 2_656 2_656 ?
C3 C4 C5 C4 -1.8(14) . . . 2_656 ?
C3 C4 C5 C4 6(3) . 2_656 . . ?
C3 C4 C5 C4 -1.8(14) . 2_656 2_656 . ?
C3 C4 C4 C5 178.3(7) . . 2_656 . ?
C3 C4 C4 C5 -178.3(16) . . 2_656 2_656 ?
C3 C4 C4 C5 -178.3(16) . 2_656 . . ?
C3 C4 C4 C5 178.3(7) . 2_656 . 2_656 ?
C5 C5 C4 C4 3.3(14) . 2_656 . 2_656 ?
C5 C5 C4 C4 -175.4(19) . 2_656 2_656 . ?
C5 C4 C5 C4 175.4(3) . 2_656 2_656 . ?
C5 C4 C5 C4 -3(2) . . 2_656 2_656 ?
C5 C4 C4 C5 -3.36(12) . 2_656 . 2_656 ?
C5 C4 C4 C5 3(2) . . 2_656 2_656 ?


_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
- Detector area scaling
;
####################################################################### 
# 
# 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_231211_sb_nnore_autored
_database_code_depnum_ccdc_archive 'CCDC 2425111'
loop_
_audit_author_name
_audit_author_address
'Sotaro Kusumoto'
;Kanagawa University
Japan
;
_audit_update_record             
;
2025-02-19 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_audit_creation_date             2025-01-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         '8(Cl5 Sb), 8(C12 H12 N2), 2(H2 O0.5)'
_chemical_formula_sum            'C96 H100 Cl40 N16 O Sb8'
_chemical_formula_weight         3886.151
_chemical_absolute_configuration unk
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 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sb -0.60640 1.48759 19.64180 19.04550 5.03710 2.68270 5.30340 0.46070 27.90740
75.28250 4.59089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           ' C 2c 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x,y,-z+1/2
4 -x,-y,z+1/2
5 x+1/2,y+1/2,z
6 x+1/2,-y+1/2,-z
7 -x+1/2,y+1/2,-z+1/2
8 -x+1/2,-y+1/2,z+1/2

_symmetry_Int_Tables_number      20
_cell_length_a                   11.2944(5)
_cell_length_b                   37.3407(14)
_cell_length_c                   15.8762(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6695.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11318
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.8010
_cell_measurement_theta_min      2.1760
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       block
_exptl_crystal_F_000             3771.171
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.8530
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16041
_diffrn_reflns_point_group_measured_fraction_full 0.9540
_diffrn_reflns_point_group_measured_fraction_max 0.7767
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         1.68
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.8530
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  80.00   0.50    5.00    --  -10.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.684
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              45
_reflns_limit_k_min              -44
_reflns_limit_l_max              21
_reflns_limit_l_min              -20
_reflns_number_gt                6568
_reflns_number_total             6716
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4068
_refine_diff_density_min         -0.4084
_refine_diff_density_rms         0.0675
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.606(12)
_refine_ls_d_res_high            0.7406
_refine_ls_d_res_low             12.0947
_refine_ls_goodness_of_fit_ref   1.0347
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    63
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6716
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0204
_refine_ls_restrained_S_all      1.0301
_refine_ls_shift/su_max          0.0039
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+14.7614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0490
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C10-C9 \\sim C10-C8
 with sigma of 0.02
 C3-C7 \\sim C3-C6
 with sigma of 0.02
 C3-C9 \\sim C3-C8
 with sigma of 0.04
 C7-C9 \\sim C6-C8
 with sigma of 0.02
 C10-C7 \\sim C10-C6
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C3) \\sim
Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C22) \\sim Ueq, Uanis(C21a) \\sim Ueq, Uanis(C20a) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C10) = Uanis(C8) = Uanis(C6) = Uanis(C3)
Uanis(C22) = Uanis(C21a) = Uanis(C20a) = Uanis(C18)
4. Others
 Sof(C8)=Sof(H8)=Sof(C6)=Sof(H6)=1-FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C9)=Sof(H9)=FVAR(1)
 Sof(C21a)=Sof(C20a)=Sof(H21a)=Sof(H20a)=1-FVAR(2)
 Sof(C21)=Sof(C20)=Sof(H21)=Sof(H20)=FVAR(2)
 Fixed Sof: H1b(0.25) H1c(0.25) H1b(0.25) H1c(0.25) O1(0.25) H1b(0.5) H1c(0.5)
5.a Free rotating group:
 O1(H1b,H1c)
5.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N1(H1a), N3(H3), C23(H23), C4(H4a), N2(H2a), C13(H13), C24(H24),
 C25(H25), C12(H12), C26(H26), C17(H17), C11(H11), C14(H14), C2(H2), C1(H1),
 C5(H5), C7(H7), C9(H9), C16(H16), C19(H19), C15(H15), C8(H8), C6(H6), C21(H21),
  C20(H20), C21a(H21a), C20a(H20a)
;
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
Sb2 Sb 1.301538(16) 0.783125(5) 0.263989(12) 0.01419(5) Uani 1.000000 1 . . . .
Sb1 Sb 0.308105(16) 0.462563(4) 0.762220(12) 0.01616(5) Uani 1.000000 1 . . . .
Cl7 Cl 1.17998(7) 0.776165(19) 0.40067(4) 0.02084(15) Uani 1.000000 1 . . . .
Cl8 Cl 1.28482(6) 0.709777(18) 0.24439(5) 0.02260(15) Uani 1.000000 1 . . . .
Cl9 Cl 1.43335(7) 0.78633(2) 0.12006(5) 0.02344(16) Uani 1.000000 1 . . . .
Cl10 Cl 1.29073(7) 0.850091(19) 0.26754(5) 0.02590(16) Uani 1.000000 1 . . . .
Cl5 Cl 0.26836(7) 0.537190(18) 0.74449(5) 0.02443(16) Uani 1.000000 1 . . . .
Cl6 Cl 1.12642(7) 0.78471(2) 0.18129(5) 0.02584(17) Uani 1.000000 1 . . . .
Cl3 Cl 0.31322(7) 0.396514(18) 0.77599(5) 0.02397(15) Uani 1.000000 1 . . . .
Cl2 Cl 0.17163(7) 0.46930(2) 0.89356(5) 0.02476(17) Uani 1.000000 1 . . . .
Cl1 Cl 0.13654(8) 0.45539(2) 0.67589(6) 0.02811(18) Uani 1.000000 1 . . . .
Cl4 Cl 0.44159(9) 0.46048(2) 0.62219(6) 0.0358(2) Uani 1.000000 1 . . . .
N4 N -0.5041(3) 0.70195(6) 1.10149(17) 0.0205(6) Uani 1.000000 1 . . . .
H4 H -0.5551(3) 0.71815(6) 1.11898(17) 0.0246(7) Uiso 1.000000 1 R . . .
N1 N 1.0727(3) 0.68216(10) 0.3509(2) 0.0382(8) Uani 1.000000 1 . . . .
H1a H 1.1309(3) 0.69405(10) 0.3269(2) 0.0458(10) Uiso 1.000000 1 R . . .
N3 N 0.0447(2) 0.54657(7) 0.87159(18) 0.0233(6) Uani 1.000000 1 . . . .
H3 H 0.0958(2) 0.53072(7) 0.85247(18) 0.0280(7) Uiso 1.000000 1 R . . .
C22 C 0.8938(3) 0.64580(9) 0.4272(2) 0.0231(5) Uani 1.000000 1 . U . .
C23 C 0.9039(3) 0.68248(10) 0.4362(2) 0.0298(8) Uani 1.000000 1 . . . .
H23 H 0.8486(3) 0.69524(10) 0.4699(2) 0.0358(10) Uiso 1.000000 1 R . . .
C10 C -0.3499(3) 0.65120(9) 1.0453(2) 0.0263(5) Uani 1.000000 1 D U . .
C4 C -0.0172(3) 0.60612(9) 0.8804(2) 0.0303(9) Uani 1.000000 1 . . . .
H4a H -0.0064(3) 0.63053(9) 0.8654(2) 0.0364(10) Uiso 1.000000 1 R . . .
N2 N 0.4576(3) 0.57254(11) 0.6359(2) 0.0427(10) Uani 1.000000 1 . . . .
H2a H 0.4020(3) 0.56020(11) 0.6616(2) 0.0512(12) Uiso 1.000000 1 R . . .
C13 C -0.4141(3) 0.71247(9) 1.0523(2) 0.0240(7) Uani 1.000000 1 . . . .
H13 H -0.4048(3) 0.73698(9) 1.0376(2) 0.0288(8) Uiso 1.000000 1 R . . .
C24 C 0.9934(4) 0.70030(10) 0.3966(3) 0.0368(9) Uani 1.000000 1 . . . .
H24 H 0.9994(4) 0.72559(10) 0.4015(3) 0.0441(11) Uiso 1.000000 1 R . . .
C25 C 1.0672(3) 0.64702(12) 0.3404(2) 0.0357(9) Uani 1.000000 1 . . . .
H25 H 1.1249(3) 0.63502(12) 0.3073(2) 0.0429(11) Uiso 1.000000 1 R . . .
C12 C -0.5197(3) 0.66798(9) 1.1251(2) 0.0242(7) Uani 1.000000 1 . . . .
H12 H -0.5836(3) 0.66178(9) 1.1612(2) 0.0291(9) Uiso 1.000000 1 R . . .
C3 C -0.1112(3) 0.59635(10) 0.9308(2) 0.0263(5) Uani 1.000000 1 D U . .
C26 C 0.9771(3) 0.62807(9) 0.3779(2) 0.0279(8) Uani 1.000000 1 . . . .
H26 H 0.9718(3) 0.60289(9) 0.3702(2) 0.0335(10) Uiso 1.000000 1 R . . .
C17 C 0.5485(3) 0.62711(10) 0.6098(2) 0.0309(8) Uani 1.000000 1 . . . .
H17 H 0.5528(3) 0.65226(10) 0.6184(2) 0.0370(10) Uiso 1.000000 1 R . . .
C11 C -0.4434(3) 0.64212(9) 1.0972(2) 0.0258(7) Uani 1.000000 1 . . . .
H11 H -0.4548(3) 0.61788(9) 1.1134(2) 0.0310(9) Uiso 1.000000 1 R . . .
C14 C -0.3352(3) 0.68706(10) 1.0233(2) 0.0274(8) Uani 1.000000 1 . . . .
H14 H -0.2709(3) 0.69401(10) 0.9883(2) 0.0328(9) Uiso 1.000000 1 R . . .
C21 C 0.8028(4) 0.62223(10) 0.4660(2) 0.0176(8) Uani 0.845(6) 1 . . . 1
C18 C 0.6315(3) 0.61009(9) 0.55847(19) 0.0231(5) Uani 1.000000 1 . U . .
C2 C -0.1255(3) 0.55987(11) 0.9505(2) 0.0313(8) Uani 1.000000 1 . . . .
H2 H -0.1894(3) 0.55217(11) 0.9850(2) 0.0376(10) Uiso 1.000000 1 R . . .
C1 C -0.0449(3) 0.53535(10) 0.9189(2) 0.0289(8) Uani 1.000000 1 . . . .
H1 H -0.0537(3) 0.51058(10) 0.9311(2) 0.0347(9) Uiso 1.000000 1 R . . .
C5 C 0.0600(3) 0.58089(9) 0.8521(2) 0.0275(8) Uani 1.000000 1 . . . .
H5 H 0.1253(3) 0.58784(9) 0.8181(2) 0.0331(9) Uiso 1.000000 1 R . . .
C7 C -0.1900(4) 0.62547(10) 0.9595(2) 0.0191(8) Uani 0.851(6) 1 D . . 1
H7 H -0.1807(4) 0.64850(10) 0.9349(2) 0.0229(10) Uiso 0.851(6) 1 R . . 1
C9 C -0.2729(3) 0.62123(10) 1.0175(2) 0.0180(9) Uani 0.851(6) 1 D . . 1
H9 H -0.2835(3) 0.59826(10) 1.0421(2) 0.0216(11) Uiso 0.851(6) 1 R . . 1
C20 C 0.7216(3) 0.63405(10) 0.5202(2) 0.0190(10) Uani 0.845(6) 1 . . . 1
C16 C 0.4619(3) 0.60779(14) 0.6475(2) 0.0405(10) Uani 1.000000 1 . . . .
H16 H 0.4046(3) 0.61932(14) 0.6819(2) 0.0486(13) Uiso 1.000000 1 R . . .
C19 C 0.6228(3) 0.57373(10) 0.5473(2) 0.0321(8) Uani 1.000000 1 . . . .
H19 H 0.6779(3) 0.56147(10) 0.5125(2) 0.0385(10) Uiso 1.000000 1 R . . .
C15 C 0.5338(4) 0.55525(11) 0.5871(3) 0.0417(11) Uani 1.000000 1 . . . .
H15 H 0.5268(4) 0.53010(11) 0.5796(3) 0.0501(13) Uiso 1.000000 1 R . . .
O1 O -0.2822(11) 0.5 1.0 0.087(4) Uani 0.500000 2 S T P -1
C8 C -0.246(2) 0.6403(6) 0.9886(14) 0.0263(5) Uani 0.149(6) 1 D U . 2
H8 H -0.203(2) 0.6572(6) 0.9556(14) 0.0315(6) Uiso 0.149(6) 1 R . . 2
C6 C -0.2208(19) 0.6058(6) 0.9890(14) 0.0263(5) Uani 0.149(6) 1 D U . 2
H6 H -0.2635(19) 0.5885(6) 1.0207(14) 0.0315(6) Uiso 0.149(6) 1 R . . 2
C21a C 0.783(2) 0.6426(8) 0.4828(13) 0.0231(5) Uani 0.155(6) 1 . U . 2
C20a C 0.740(2) 0.6125(7) 0.4975(13) 0.0231(5) Uani 0.155(6) 1 . U . 2
H21 H 0.8025(4) 0.59755(10) 0.4515(2) 0.0211(10) Uiso 0.845(6) 1 R . . 1
H20 H 0.7214(3) 0.65871(10) 0.5349(2) 0.0228(12) Uiso 0.845(6) 1 R . . 1
H21a H 0.747(2) 0.6634(8) 0.5058(13) 0.0277(6) Uiso 0.155(6) 1 R . . 2
H20a H 0.772(2) 0.5915(7) 0.4724(13) 0.0277(6) Uiso 0.155(6) 1 R . . 2
H1b H -0.308(10) 0.5214(18) 0.989(15) 0.131(5) Uiso 0.500000 1 G . . -1
H1c H -0.346(6) 0.488(3) 1.010(17) 0.131(5) Uiso 0.500000 1 G . . -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
Sb2 Cl7 2.5809(7) . ?
Sb2 Cl8 2.7630(7) . ?
Sb2 Cl9 2.7298(8) . ?
Sb2 Cl10 2.5042(7) . ?
Sb2 Cl6 2.3747(8) . ?
Sb1 Cl5 2.8366(7) . ?
Sb1 Cl3 2.4766(7) . ?
Sb1 Cl2 2.6052(8) . ?
Sb1 Cl1 2.3885(8) . ?
Sb1 Cl4 2.6873(9) . ?
N4 H4 0.8800 . ?
N4 C13 1.340(4) . ?
N4 C12 1.334(4) . ?
N1 H1a 0.8800 . ?
N1 C24 1.337(6) . ?
N1 C25 1.324(5) . ?
N3 H3 0.8800 . ?
N3 C1 1.328(4) . ?
N3 C5 1.330(4) . ?
C22 C23 1.382(5) . ?
C22 C26 1.391(5) . ?
C22 C21 1.487(5) . ?
C22 C21a 1.54(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.364(5) . ?
C10 C11 1.381(5) . ?
C10 C14 1.394(5) . ?
C10 C9 1.485(5) . ?
C10 C8 1.53(2) . ?
C4 H4a 0.9500 . ?
C4 C3 1.379(5) . ?
C4 C5 1.361(5) . ?
N2 H2a 0.8800 . ?
N2 C16 1.330(6) . ?
N2 C15 1.326(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.375(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.368(5) . ?
C3 C2 1.407(5) . ?
C3 C7 1.477(5) . ?
C3 C6 1.58(2) . ?
C26 H26 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.395(5) . ?
C17 C16 1.355(5) . ?
C11 H11 0.9500 . ?
C14 H14 0.9500 . ?
C21 C20 1.332(6) . ?
C21 H21 0.9500 . ?
C18 C20 1.485(5) . ?
C18 C19 1.373(5) . ?
C18 C20a 1.56(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.385(5) . ?
C1 H1 0.9500 . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C7 C9 1.323(6) . ?
C9 H9 0.9500 . ?
C20 H20 0.9500 . ?
C16 H16 0.9500 . ?
C19 H19 0.9500 . ?
C19 C15 1.373(5) . ?
C15 H15 0.9500 . ?
O1 H1b 0.8700 . ?
O1 H1b 0.8700 2_567 ?
O1 H1c 0.8700 . ?
O1 H1c 0.8700 2_567 ?
C8 H8 0.9500 . ?
C8 C6 1.32(3) . ?
C6 H6 0.9500 . ?
C21a C20a 1.25(4) . ?
C21a H21a 0.9500 . ?
C20a H20a 0.9500 . ?

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
Cl8 Sb2 Cl7 87.62(2) . . ?
Cl9 Sb2 Cl7 176.65(2) . . ?
Cl9 Sb2 Cl8 89.22(2) . . ?
Cl10 Sb2 Cl7 93.19(2) . . ?
Cl10 Sb2 Cl8 171.52(3) . . ?
Cl10 Sb2 Cl9 90.10(2) . . ?
Cl6 Sb2 Cl7 91.39(3) . . ?
Cl6 Sb2 Cl8 84.57(3) . . ?
Cl6 Sb2 Cl9 89.44(3) . . ?
Cl6 Sb2 Cl10 86.96(3) . . ?
Cl3 Sb1 Cl5 172.20(3) . . ?
Cl2 Sb1 Cl5 83.74(2) . . ?
Cl2 Sb1 Cl3 92.25(2) . . ?
Cl1 Sb1 Cl5 85.69(3) . . ?
Cl1 Sb1 Cl3 87.59(3) . . ?
Cl1 Sb1 Cl2 89.43(3) . . ?
Cl4 Sb1 Cl5 92.01(2) . . ?
Cl4 Sb1 Cl3 91.78(3) . . ?
Cl4 Sb1 Cl2 175.48(3) . . ?
Cl4 Sb1 Cl1 88.69(3) . . ?
C13 N4 H4 118.58(18) . . ?
C12 N4 H4 118.58(19) . . ?
C12 N4 C13 122.8(3) . . ?
C24 N1 H1a 118.7(2) . . ?
C25 N1 H1a 118.7(2) . . ?
C25 N1 C24 122.6(3) . . ?
C1 N3 H3 118.84(19) . . ?
C5 N3 H3 118.84(19) . . ?
C5 N3 C1 122.3(3) . . ?
C26 C22 C23 118.3(3) . . ?
C21 C22 C23 126.9(3) . . ?
C21 C22 C26 114.8(3) . . ?
C21a C22 C23 94.9(11) . . ?
C21a C22 C26 146.8(11) . . ?
C21a C22 C21 32.0(10) . . ?
H23 C23 C22 120.1(2) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1(2) . . ?
C14 C10 C11 118.5(3) . . ?
C9 C10 C11 116.1(3) . . ?
C9 C10 C14 125.4(3) . . ?
C8 C10 C11 150.4(10) . . ?
C8 C10 C14 90.9(10) . . ?
C8 C10 C9 34.7(9) . . ?
C3 C4 H4a 119.9(2) . . ?
C5 C4 H4a 119.9(2) . . ?
C5 C4 C3 120.1(3) . . ?
C16 N2 H2a 118.7(2) . . ?
C15 N2 H2a 118.7(2) . . ?
C15 N2 C16 122.7(3) . . ?
H13 C13 N4 120.58(18) . . ?
C14 C13 N4 118.8(3) . . ?
C14 C13 H13 120.6(2) . . ?
C23 C24 N1 120.0(3) . . ?
H24 C24 N1 120.0(2) . . ?
H24 C24 C23 120.0(2) . . ?
H25 C25 N1 120.3(2) . . ?
C26 C25 N1 119.4(3) . . ?
C26 C25 H25 120.3(2) . . ?
H12 C12 N4 120.08(19) . . ?
C11 C12 N4 119.8(3) . . ?
C11 C12 H12 120.1(2) . . ?
C2 C3 C4 118.3(3) . . ?
C7 C3 C4 116.6(3) . . ?
C7 C3 C2 125.1(3) . . ?
C6 C3 C4 151.8(10) . . ?
C6 C3 C2 89.8(10) . . ?
C6 C3 C7 35.5(9) . . ?
C25 C26 C22 119.9(3) . . ?
H26 C26 C22 120.0(2) . . ?
H26 C26 C25 120.0(2) . . ?
C18 C17 H17 120.0(2) . . ?
C16 C17 H17 120.0(3) . . ?
C16 C17 C18 120.0(4) . . ?
C12 C11 C10 120.1(3) . . ?
H11 C11 C10 119.97(19) . . ?
H11 C11 C12 120.0(2) . . ?
C13 C14 C10 119.9(3) . . ?
H14 C14 C10 120.0(2) . . ?
H14 C14 C13 120.0(2) . . ?
C20 C21 C22 123.2(3) . . ?
H21 C21 C22 118.4(2) . . ?
H21 C21 C20 118.4(2) . . ?
C20 C18 C17 115.2(3) . . ?
C19 C18 C17 118.5(3) . . ?
C19 C18 C20 126.3(3) . . ?
C20a C18 C17 149.6(11) . . ?
C20a C18 C20 34.5(10) . . ?
C20a C18 C19 91.8(11) . . ?
H2 C2 C3 120.5(2) . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5(2) . . ?
C2 C1 N3 119.8(3) . . ?
H1 C1 N3 120.09(19) . . ?
H1 C1 C2 120.1(2) . . ?
C4 C5 N3 120.5(3) . . ?
H5 C5 N3 119.76(19) . . ?
H5 C5 C4 119.8(2) . . ?
H7 C7 C3 118.2(2) . . ?
C9 C7 C3 123.5(4) . . ?
C9 C7 H7 118.2(2) . . ?
C7 C9 C10 122.1(4) . . ?
H9 C9 C10 118.9(2) . . ?
H9 C9 C7 118.9(2) . . ?
C18 C20 C21 122.4(3) . . ?
H20 C20 C21 118.8(2) . . ?
H20 C20 C18 118.8(2) . . ?
C17 C16 N2 119.4(4) . . ?
H16 C16 N2 120.3(2) . . ?
H16 C16 C17 120.3(3) . . ?
H19 C19 C18 120.3(2) . . ?
C15 C19 C18 119.4(4) . . ?
C15 C19 H19 120.3(3) . . ?
C19 C15 N2 119.9(4) . . ?
H15 C15 N2 120.0(2) . . ?
H15 C15 C19 120.0(3) . . ?
H1b O1 H1b 141(15) . 2_567 ?
H1c O1 H1b 36.6 2_567 . ?
H1c O1 H1b 104.5 2_567 2_567 ?
H1c O1 H1b 36.6 . 2_567 ?
H1c O1 H1b 104.5 . . ?
H1c O1 H1c 69(17) 2_567 . ?
H8 C8 C10 122.5(10) . . ?
C6 C8 C10 115(2) . . ?
C6 C8 H8 122.5(15) . . ?
C8 C6 C3 113(2) . . ?
H6 C6 C3 123.7(9) . . ?
H6 C6 C8 123.7(15) . . ?
C20a C21a C22 120(3) . . ?
H21a C21a C22 120.2(11) . . ?
H21a C21a C20a 120.2(18) . . ?
C21a C20a C18 118(2) . . ?
H20a C20a C18 121.0(10) . . ?
H20a C20a C21a 121.0(18) . . ?

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
N4 C13 C14 C10 -0.0(4) . . . . ?
N4 C12 C11 C10 0.6(4) . . . . ?
N1 C24 C23 C22 -1.6(4) . . . . ?
N1 C25 C26 C22 -0.7(4) . . . . ?
N3 C1 C2 C3 0.7(4) . . . . ?
N3 C5 C4 C3 1.0(4) . . . . ?
C22 C21 C20 C18 -179.9(3) . . . . ?
C22 C21a C20a C18 176.5(12) . . . . ?
C10 C9 C7 C3 179.5(3) . . . . ?
C10 C8 C6 C3 -178.7(13) . . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
C4 C3 C7 C9 -169.8(3) . . . . ?
C4 C3 C6 C8 7.7(14) . . . . ?
N2 C16 C17 C18 0.8(4) . . . . ?
N2 C15 C19 C18 -0.3(4) . . . . ?
C17 C18 C20 C21 -176.2(3) . . . . ?
C17 C18 C19 C15 -0.3(4) . . . . ?
C17 C18 C20a C21a 1.4(13) . . . . ?
C21 C20 C18 C19 3.3(5) . . . . ?
C21 C20 C18 C20a 0.5(13) . . . . ?


_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
- Detector area scaling
;
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
C10 C7 1 5
C10 C9 1 1
C10 C8 1 1
C10 C6 1 5
C3 C7 1 2
C3 C9 1 3
C3 C8 1 3
C3 C6 1 2
C7 C9 1 4
C6 C8 1 4

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 1.5089 0.0238 0.0238
2 0.0200 1.5303 0.0531 0.0531
3 0.0400 2.4446 0.0233 0.0233
4 0.0200 1.3224 0.0002 0.0002
5 0.0400 2.4340 0.0242 0.0242

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C22 0.1000
C10 0.1000
C3 0.1000
C18 0.1000
C8 0.1000
C6 0.1000
C21a 0.1000
C20a 0.1000

