# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_(C20H32F2N4)SbCl7
_database_code_depnum_ccdc_archive 'CCDC 2328997'
loop_
_audit_author_name
_audit_author_address
'Yuyin Wang'
;Jining University
China
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_audit_creation_date             2023-12-22
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sb, 2(C10 H16 F N2), Cl'
_chemical_formula_sum            'C20 H32 Cl7 F2 N4 Sb'
_chemical_formula_weight         736.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.7608(12)
_cell_length_b                   28.083(3)
_cell_length_c                   8.4298(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.424(3)
_cell_angle_gamma                90
_cell_volume                     2950.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9493
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0721 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.8330.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       white
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23164
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.374
_diffrn_reflns_theta_min         2.721
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3033
_reflns_number_total             3690
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         3.744
_refine_diff_density_min         -3.471
_refine_diff_density_rms         0.279
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3690
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0930
_refine_ls_restrained_S_all      1.385
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1692P)²+71.5684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2705
_refine_ls_wR_factor_ref         0.2860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 F1-F1_$1
 2 with sigma of 0.02
 F1_$2-F1_$3
 3.5 with sigma of 0.02
 F1-C10
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2 \\sim C4 \\sim C3 \\sim C1 \\sim C8 \\sim C9 \\sim C10 \\sim C5 \\sim C6
\\sim C7 \\sim N2 \\sim N1 \\sim F1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(N2) \\sim Ueq,
Uanis(N1) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: Cl4(0.5)
5.a Ternary CH refined with riding coordinates:
 N2(H2), C10(H10)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C3(H3A,H3B), C1(H1C,H1D)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C6(H6), C7(H7)
5.d Fitted hexagon refined as free rotating group:
 C8(C9,C10,C5,C6,C7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.5000 0.17324(3) 0.7500 0.0291(3) Uani 1 2 d S T P . .
Cl2 Cl 0.71202(17) 0.17897(8) 0.7820(3) 0.0401(5) Uani 1 1 d . . . . .
Cl1 Cl 0.48227(19) 0.10875(8) 0.5384(3) 0.0444(5) Uani 1 1 d . . . . .
Cl3 Cl 0.5195(2) 0.23726(9) 1.0080(4) 0.0527(6) Uani 1 1 d . . . . .
N2 N 0.7082(6) 0.3889(3) 0.6696(11) 0.0426(16) Uani 1 1 d . U . . .
H2 H 0.6450 0.3809 0.5849 0.051 Uiso 1 1 calc R U . . .
N1 N 0.7455(7) 0.2919(3) 0.7822(11) 0.0489(18) Uani 1 1 d . U . . .
H1A H 0.8033 0.2950 0.8622 0.059 Uiso 1 1 calc R U . . .
H1B H 0.7271 0.2612 0.7744 0.059 Uiso 1 1 calc R U . . .
C2 C 0.7992(8) 0.3604(4) 0.6343(12) 0.0443(19) Uani 1 1 d . U . . .
H2A H 0.8629 0.3656 0.7188 0.053 Uiso 1 1 calc R U . . .
H2B H 0.8146 0.3704 0.5316 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6553(8) 0.3208(3) 0.8190(12) 0.0413(18) Uani 1 1 d . U . . .
H4A H 0.6402 0.3107 0.9217 0.050 Uiso 1 1 calc R U . . .
H4B H 0.5912 0.3158 0.7349 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6844(9) 0.3726(4) 0.8277(13) 0.0467(19) Uani 1 1 d . U . . .
H3A H 0.7468 0.3778 0.9146 0.056 Uiso 1 1 calc R U . . .
H3B H 0.6254 0.3911 0.8515 0.056 Uiso 1 1 calc R U . . .
C1 C 0.7704(9) 0.3084(4) 0.6264(14) 0.052(2) Uani 1 1 d . U . . .
H1C H 0.7086 0.3032 0.5386 0.062 Uiso 1 1 calc R U . . .
H1D H 0.8298 0.2900 0.6035 0.062 Uiso 1 1 calc R U . . .
C8 C 0.7463(11) 0.5381(3) 0.6616(17) 0.102(4) Uani 1 1 d G U . . .
H8 H 0.7529 0.5711 0.6639 0.122 Uiso 1 1 calc R U . . .
C9 C 0.6466(9) 0.5172(4) 0.6044(16) 0.114(4) Uani 1 1 d G U . . .
H9 H 0.5865 0.5362 0.5684 0.137 Uiso 1 1 calc R U . . .
C10 C 0.6368(7) 0.4679(4) 0.6011(15) 0.111(4) Uani 1 1 d DG U . . .
H10 H 0.5860 0.4554 0.5061 0.133 Uiso 1 1 calc R U . . .
C5 C 0.7266(8) 0.4395(3) 0.6549(14) 0.072(3) Uani 1 1 d G U . . .
C6 C 0.8263(7) 0.4605(3) 0.7121(14) 0.079(3) Uani 1 1 d G U . . .
H6 H 0.8865 0.4415 0.7481 0.095 Uiso 1 1 calc R U . . .
C7 C 0.8362(8) 0.5098(3) 0.7155(15) 0.092(4) Uani 1 1 d G U . . .
H7 H 0.9029 0.5238 0.7538 0.111 Uiso 1 1 calc R U . . .
F1 F 0.6043(6) 0.4635(5) 0.7429(17) 0.169(5) Uani 1 1 d D U . . .
Cl4 Cl 0.5143(4) 0.37832(19) 0.4369(5) 0.0462(11) Uani 0.5 1 d . . P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sb1 0.0288(4) 0.0299(4) 0.0277(4) 0.000 0.0043(3) 0.000
Cl2 0.0330(10) 0.0419(11) 0.0436(12) 0.0019(8) 0.0046(8) 0.0006(8)
Cl1 0.0441(12) 0.0426(12) 0.0471(12) -0.0117(9) 0.0112(9) -0.0056(9)
Cl3 0.0586(15) 0.0426(12) 0.0590(15) -0.0051(11) 0.0174(12) -0.0079(11)
N2 0.036(3) 0.041(3) 0.051(4) 0.016(3) 0.011(3) -0.003(3)
N1 0.052(4) 0.037(3) 0.054(4) 0.005(3) 0.004(3) -0.003(3)
C2 0.043(4) 0.050(4) 0.044(4) 0.000(3) 0.017(3) -0.006(3)
C4 0.045(4) 0.041(4) 0.040(4) 0.005(3) 0.013(3) -0.011(3)
C3 0.048(4) 0.045(4) 0.053(4) 0.004(3) 0.025(3) -0.007(3)
C1 0.055(4) 0.049(4) 0.056(4) -0.007(4) 0.019(4) -0.003(4)
C8 0.106(6) 0.079(6) 0.118(6) 0.010(5) 0.016(6) -0.004(5)
C9 0.115(7) 0.097(6) 0.129(7) 0.014(6) 0.023(6) 0.004(6)
C10 0.114(6) 0.095(6) 0.120(6) 0.014(6) 0.019(5) 0.007(5)
C5 0.071(5) 0.056(4) 0.089(5) 0.020(4) 0.017(4) 0.001(4)
C6 0.071(5) 0.060(5) 0.098(6) 0.002(5) -0.003(5) -0.010(5)
C7 0.091(6) 0.071(5) 0.105(6) 0.002(5) 0.000(5) -0.015(5)
F1 0.228(10) 0.130(8) 0.128(8) -0.011(7) -0.006(8) 0.069(8)
Cl4 0.039(2) 0.063(3) 0.032(2) -0.0036(18) -0.0032(17) -0.007(2)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl2 2.665(2) 2_656 ?
Sb1 Cl2 2.665(2) . ?
Sb1 Cl1 2.518(2) . ?
Sb1 Cl1 2.518(2) 2_656 ?
Sb1 Cl3 2.791(3) . ?
Sb1 Cl3 2.791(3) 2_656 ?
N2 H2 0.9800 . ?
N2 C2 1.493(12) . ?
N2 C3 1.500(12) . ?
N2 C5 1.451(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C4 1.495(13) . ?
N1 C1 1.491(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.503(15) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.500(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C8 C7 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9800 . ?
C10 C5 1.3900 . ?
C10 F1 1.352(14) . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 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
Cl2 Sb1 Cl2 173.08(10) . 2_656 ?
Cl2 Sb1 Cl3 87.62(8) . 2_656 ?
Cl2 Sb1 Cl3 87.92(8) 2_656 2_656 ?
Cl2 Sb1 Cl3 87.62(8) 2_656 . ?
Cl2 Sb1 Cl3 87.92(8) . . ?
Cl1 Sb1 Cl2 92.85(8) 2_656 2_656 ?
Cl1 Sb1 Cl2 92.85(8) . . ?
Cl1 Sb1 Cl2 92.13(7) . 2_656 ?
Cl1 Sb1 Cl2 92.13(7) 2_656 . ?
Cl1 Sb1 Cl1 88.01(12) 2_656 . ?
Cl1 Sb1 Cl3 174.09(8) . . ?
Cl1 Sb1 Cl3 174.09(8) 2_656 2_656 ?
Cl1 Sb1 Cl3 86.10(9) 2_656 . ?
Cl1 Sb1 Cl3 86.10(8) . 2_656 ?
Cl3 Sb1 Cl3 99.79(12) . 2_656 ?
C2 N2 H2 106.6 . . ?
C2 N2 C3 109.2(7) . . ?
C3 N2 H2 106.6 . . ?
C5 N2 H2 106.6 . . ?
C5 N2 C2 111.2(8) . . ?
C5 N2 C3 116.2(9) . . ?
H1A N1 H1B 108.2 . . ?
C4 N1 H1A 109.8 . . ?
C4 N1 H1B 109.8 . . ?
C1 N1 H1A 109.8 . . ?
C1 N1 H1B 109.8 . . ?
C1 N1 C4 109.4(8) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
N2 C2 C1 109.7(8) . . ?
H2A C2 H2B 108.2 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
N1 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
N1 C4 C3 110.2(8) . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
N2 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C4 C3 N2 110.3(8) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N1 C1 C2 111.1(9) . . ?
N1 C1 H1C 109.4 . . ?
N1 C1 H1D 109.4 . . ?
C2 C1 H1C 109.4 . . ?
C2 C1 H1D 109.4 . . ?
H1C C1 H1D 108.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 114.5 . . ?
C5 C10 C9 120.0 . . ?
C5 C10 H10 114.5 . . ?
F1 C10 C9 96.7(9) . . ?
F1 C10 H10 114.5 . . ?
F1 C10 C5 92.7(8) . . ?
C10 C5 N2 116.9(8) . . ?
C10 C5 C6 120.0 . . ?
C6 C5 N2 122.6(8) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?

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
N2 C2 C1 N1 -59.0(11) . . . . ?
N2 C5 C6 C7 -171.0(11) . . . . ?
N1 C4 C3 N2 59.2(11) . . . . ?
C2 N2 C3 C4 -59.5(11) . . . . ?
C2 N2 C5 C10 147.6(8) . . . . ?
C2 N2 C5 C6 -41.2(12) . . . . ?
C4 N1 C1 C2 58.1(11) . . . . ?
C3 N2 C2 C1 58.8(11) . . . . ?
C3 N2 C5 C10 -86.8(10) . . . . ?
C3 N2 C5 C6 84.5(10) . . . . ?
C1 N1 C4 C3 -57.8(11) . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C8 C9 C10 F1 97.0(7) . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C9 C10 C5 N2 171.5(11) . . . . ?
C9 C10 C5 C6 0.0 . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C5 N2 C2 C1 -171.7(9) . . . . ?
C5 N2 C3 C4 173.8(9) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
F1 C10 C5 N2 72.2(10) . . . . ?
F1 C10 C5 C6 -99.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
