# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_r-18-sbcl
_database_code_depnum_ccdc_archive 'CCDC 2303422'
loop_
_audit_author_name
_audit_author_address
'Xiao Han'
;Nankai University
China
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-11-07
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        R-Sb
_chemical_formula_moiety         'Cl6 Sb, 2(C12 H23 O6), C3 H14 N2'
_chemical_formula_sum            'C27 H60 Cl6 N2 O12 Sb'
_chemical_formula_weight         939.22
_chemical_absolute_configuration rmad
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.11990(10)
_cell_length_b                   10.11990(10)
_cell_length_c                   38.9943(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3993.50(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12600
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5270
_cell_measurement_theta_min      4.4750
_shelx_estimated_absorpt_T_max   0.275
_shelx_estimated_absorpt_T_min   0.248
_exptl_absorpt_coefficient_mu    9.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            23730
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.149
_diffrn_reflns_theta_min         4.514
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.651
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                3972
_reflns_number_total             4107
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.199
_refine_diff_density_min         -2.515
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details 
;
 Flack x determined using 1498 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1189P)²+15.9353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.1875
_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,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C2(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C9(H9A,H9B), C13(H13A,H13B), C14(H14A,H14B), C10(H10A,H10B),
 C12(H12A,H12B), C11(H11A,H11B), C8(H8A,H8B), C7(H7A,H7B), C6(H6A,H6B), C5(H5A,
 H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4)
3.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_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 0.22450(5) 0.77550(5) 0.750000 0.0380(3) Uani 1 2 d S T P . .
Cl1 Cl 0.1836(2) 0.7664(2) 0.68422(5) 0.0381(5) Uani 1 1 d . . . . .
Cl2 Cl -0.0177(3) 0.7687(3) 0.75716(6) 0.0524(7) Uani 1 1 d . . . . .
Cl3 Cl 0.2661(4) 0.5241(4) 0.74801(10) 0.0770(10) Uani 1 1 d . . . . .
O6 O 0.8907(6) 0.2278(7) 0.70437(15) 0.0306(12) Uani 1 1 d . . . . .
O1 O 0.8656(6) 0.4820(6) 0.67899(15) 0.0283(12) Uani 1 1 d . . . . .
O5 O 0.6856(7) 0.0479(6) 0.68544(15) 0.0317(13) Uani 1 1 d . . . . .
O4 O 0.4368(6) 0.1538(7) 0.67121(16) 0.0336(14) Uani 1 1 d . . . . .
O3 O 0.4244(8) 0.4040(7) 0.6438(2) 0.0484(18) Uani 1 1 d . . . . .
O2 O 0.6142(7) 0.5911(7) 0.6683(2) 0.0442(17) Uani 1 1 d . . . . .
N1 N 0.6236(7) 0.3340(7) 0.70234(17) 0.0245(13) Uani 1 1 d . . . . .
H1A H 0.566349 0.285055 0.689593 0.029 Uiso 1 1 calc R U . . .
H1B H 0.707062 0.302396 0.699515 0.029 Uiso 1 1 calc R U . . .
H1C H 0.620294 0.419789 0.695391 0.029 Uiso 1 1 calc R U . . .
C1 C 0.5861(8) 0.3255(8) 0.73911(19) 0.0235(15) Uani 1 1 d . . . . .
H1 H 0.598820 0.232118 0.746808 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8428(10) 0.6218(9) 0.6791(2) 0.0347(19) Uani 1 1 d . . . . .
H3A H 0.922679 0.668822 0.671018 0.042 Uiso 1 1 calc R U . . .
H3B H 0.822624 0.652054 0.702674 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4642(10) 0.0149(10) 0.6684(2) 0.036(2) Uani 1 1 d . . . . .
H9A H 0.495425 -0.006226 0.644969 0.043 Uiso 1 1 calc R U . . .
H9B H 0.383033 -0.036831 0.672944 0.043 Uiso 1 1 calc R U . . .
C13 C 1.0032(9) 0.3027(11) 0.6940(2) 0.037(2) Uani 1 1 d . . . . .
H13A H 1.022848 0.284753 0.669571 0.045 Uiso 1 1 calc R U . . .
H13B H 1.080925 0.276099 0.707760 0.045 Uiso 1 1 calc R U . . .
C14 C 0.9773(8) 0.4477(9) 0.6989(2) 0.0300(18) Uani 1 1 d . . . . .
H14A H 0.960506 0.466946 0.723366 0.036 Uiso 1 1 calc R U . . .
H14B H 1.055036 0.499706 0.691391 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7291(10) 0.6508(9) 0.6559(2) 0.0323(17) Uani 1 1 d . . . . .
H4 H 0.734207 0.702656 0.635674 0.039 Uiso 1 1 calc R U . . .
C10 C 0.5676(11) -0.0189(9) 0.6939(2) 0.036(2) Uani 1 1 d . . . . .
H10A H 0.538193 0.007491 0.717121 0.043 Uiso 1 1 calc R U . . .
H10B H 0.583088 -0.115444 0.693895 0.043 Uiso 1 1 calc R U . . .
C12 C 0.9093(10) 0.0877(10) 0.6982(2) 0.037(2) Uani 1 1 d . . . . .
H12A H 0.985835 0.055340 0.711550 0.045 Uiso 1 1 calc R U . . .
H12B H 0.927641 0.072581 0.673554 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7888(12) 0.0146(9) 0.7084(2) 0.039(2) Uani 1 1 d . . . . .
H11A H 0.805697 -0.081733 0.707540 0.047 Uiso 1 1 calc R U . . .
H11B H 0.763550 0.038409 0.732100 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3316(9) 0.1926(12) 0.6488(3) 0.043(3) Uani 1 1 d . . . . .
H8A H 0.250772 0.141855 0.654374 0.051 Uiso 1 1 calc R U . . .
H8B H 0.356108 0.173629 0.624752 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3062(10) 0.3343(14) 0.6530(3) 0.053(3) Uani 1 1 d . . . . .
H7A H 0.232279 0.361965 0.637963 0.064 Uiso 1 1 calc R U . . .
H7B H 0.281912 0.353913 0.677036 0.064 Uiso 1 1 calc R U . . .
C6 C 0.3938(15) 0.5396(12) 0.6503(5) 0.072(4) Uani 1 1 d . . . . .
H6A H 0.318472 0.568057 0.635875 0.086 Uiso 1 1 calc R U . . .
H6B H 0.369711 0.552180 0.674670 0.086 Uiso 1 1 calc R U . . .
C5 C 0.5076(14) 0.6140(13) 0.6422(4) 0.065(4) Uani 1 1 d . . . . .
H5A H 0.484844 0.709092 0.641593 0.078 Uiso 1 1 calc R U . . .
H5B H 0.540209 0.588363 0.619211 0.078 Uiso 1 1 calc R U . . .
C2 C 0.4407(19) 0.3567(19) 0.7406(4) 0.035(4) Uani 0.5 1 d . . P . .
H2A H 0.413264 0.366145 0.764537 0.053 Uiso 1 1 calc R U . . .
H2B H 0.390678 0.284802 0.729834 0.053 Uiso 1 1 calc R U . . .
H2C H 0.423562 0.439363 0.728259 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl1 2.600(2) 8_666 ?
Sb1 Cl1 2.600(2) . ?
Sb1 Cl2 2.468(4) 8_666 ?
Sb1 Cl2 2.468(4) . ?
Sb1 Cl3 2.580(4) 8_666 ?
Sb1 Cl3 2.580(4) . ?
O6 C13 1.426(11) . ?
O6 C12 1.450(11) . ?
O1 C3 1.433(11) . ?
O1 C14 1.414(10) . ?
O5 C10 1.411(12) . ?
O5 C11 1.416(11) . ?
O4 C9 1.437(12) . ?
O4 C8 1.431(12) . ?
O3 C7 1.434(15) . ?
O3 C6 1.429(14) . ?
O2 C4 1.396(12) . ?
O2 C5 1.499(16) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C1 1.485(10) . ?
C1 C1 1.523(15) 8_666 ?
C1 H1 1.0000 . ?
C1 C2 1.51(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.492(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.483(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.502(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C4 H4 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.480(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.465(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.41(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Sb1 Cl1 169.94(11) . 8_666 ?
Cl2 Sb1 Cl1 87.27(7) . . ?
Cl2 Sb1 Cl1 85.87(7) 8_666 . ?
Cl2 Sb1 Cl1 85.86(7) . 8_666 ?
Cl2 Sb1 Cl1 87.27(7) 8_666 8_666 ?
Cl2 Sb1 Cl2 93.89(12) . 8_666 ?
Cl2 Sb1 Cl3 166.29(11) . 8_666 ?
Cl2 Sb1 Cl3 97.93(11) . . ?
Cl2 Sb1 Cl3 97.93(11) 8_666 8_666 ?
Cl2 Sb1 Cl3 166.29(11) 8_666 . ?
Cl3 Sb1 Cl1 87.79(11) 8_666 8_666 ?
Cl3 Sb1 Cl1 100.43(10) . 8_666 ?
Cl3 Sb1 Cl1 100.43(10) 8_666 . ?
Cl3 Sb1 Cl1 87.79(11) . . ?
Cl3 Sb1 Cl3 71.29(19) 8_666 . ?
C13 O6 C12 111.7(7) . . ?
C14 O1 C3 111.7(7) . . ?
C10 O5 C11 111.3(7) . . ?
C8 O4 C9 111.4(7) . . ?
C6 O3 C7 104.4(10) . . ?
C4 O2 C5 107.4(8) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
N1 C1 C1 110.8(8) . 8_666 ?
N1 C1 H1 108.2 . . ?
N1 C1 C2 105.9(9) . . ?
C1 C1 H1 108.2 8_666 . ?
C2 C1 C1 115.4(8) . 8_666 ?
C2 C1 H1 108.2 . . ?
O1 C3 H3A 110.0 . . ?
O1 C3 H3B 110.0 . . ?
O1 C3 C4 108.5(7) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
O4 C9 H9A 110.1 . . ?
O4 C9 H9B 110.1 . . ?
O4 C9 C10 108.1(7) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
O6 C13 H13A 109.6 . . ?
O6 C13 H13B 109.6 . . ?
O6 C13 C14 110.1(7) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
O1 C14 C13 108.1(7) . . ?
O1 C14 H14A 110.1 . . ?
O1 C14 H14B 110.1 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
O2 C4 C3 110.4(7) . . ?
O2 C4 H4 124.8 . . ?
C3 C4 H4 124.8 . . ?
O5 C10 C9 109.3(7) . . ?
O5 C10 H10A 109.8 . . ?
O5 C10 H10B 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
O6 C12 H12A 109.7 . . ?
O6 C12 H12B 109.7 . . ?
O6 C12 C11 109.7(7) . . ?
H12A C12 H12B 108.2 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
O5 C11 C12 108.6(7) . . ?
O5 C11 H11A 110.0 . . ?
O5 C11 H11B 110.0 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
O4 C8 H8A 109.8 . . ?
O4 C8 H8B 109.8 . . ?
O4 C8 C7 109.4(8) . . ?
H8A C8 H8B 108.2 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
O3 C7 C8 107.9(9) . . ?
O3 C7 H7A 110.1 . . ?
O3 C7 H7B 110.1 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O3 C6 H6A 110.3 . . ?
O3 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
C5 C6 O3 107.2(13) . . ?
C5 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
C6 C5 O2 110.7(11) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 C13 C14 O1 -59.1(9) . . . . ?
O6 C12 C11 O5 68.2(9) . . . . ?
O1 C3 C4 O2 63.1(10) . . . . ?
O4 C9 C10 O5 -64.3(9) . . . . ?
O4 C8 C7 O3 61.0(11) . . . . ?
O3 C6 C5 O2 -71.1(15) . . . . ?
C3 O1 C14 C13 -173.5(7) . . . . ?
C9 O4 C8 C7 179.2(8) . . . . ?
C13 O6 C12 C11 -178.3(7) . . . . ?
C14 O1 C3 C4 176.5(7) . . . . ?
C4 O2 C5 C6 171.0(11) . . . . ?
C10 O5 C11 C12 -179.9(7) . . . . ?
C12 O6 C13 C14 176.7(7) . . . . ?
C11 O5 C10 C9 -177.7(7) . . . . ?
C8 O4 C9 C10 -176.3(7) . . . . ?
C7 O3 C6 C5 179.2(11) . . . . ?
C6 O3 C7 C8 -177.0(10) . . . . ?
C5 O2 C4 C3 -174.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rac-Sb
_database_code_depnum_ccdc_archive 'CCDC 2303424'
loop_
_audit_author_name
_audit_author_address
'Xiao Han'
;Nankai University
China
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-11-07
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        rac-Sb
_chemical_formula_moiety         'Cl6 Sb, 0.5(C6 H24 N4), 2(C12 H24 O6)'
_chemical_formula_sum            'C27 H60 Cl6 N2 O12 Sb'
_chemical_formula_weight         939.22
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.3335(2)
_cell_length_b                   14.7221(4)
_cell_length_c                   13.4584(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.826(2)
_cell_angle_gamma                90
_cell_volume                     2028.37(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12798
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.5940
_cell_measurement_theta_min      3.8090
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28768
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.546
_diffrn_reflns_theta_min         3.623
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  32.00   0.50    1.09    --   -1.10  29.00-109.00   50
  2  ω    -40.00  -7.00   0.50    1.09    --    1.10 -29.00  89.00   66
  3  ω     65.00  90.00   0.50    1.09    --    1.10  29.00-109.00   50
  4  ω     23.00  49.00   0.50    1.09    --    1.10  29.00-109.00   52
  5  ω    -57.00 -32.00   0.50    1.09    --   -1.10 -29.00  89.00   50
  6  ω    -34.00  18.00   0.50    1.09    --   -1.10 -82.00-180.00  104
  7  ω    -39.00  31.00   0.50    1.09    --   -1.10 -82.00 120.00  140
  8  ω    -39.00   7.00   0.50    1.09    --   -1.10 -82.00  30.00   92
  9  ω    -39.00   4.00   0.50    1.09    --    1.10 -82.00 -90.00   86
 10  ω     14.00  40.00   0.50    1.09    --    1.10  77.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0180187000
_diffrn_orient_matrix_UB_12      -0.0180999000
_diffrn_orient_matrix_UB_13      -0.0449769000
_diffrn_orient_matrix_UB_21      0.0668658000
_diffrn_orient_matrix_UB_22      0.0031150000
_diffrn_orient_matrix_UB_23      0.0204244000
_diffrn_orient_matrix_UB_31      -0.0026359000
_diffrn_orient_matrix_UB_32      -0.0445309000
_diffrn_orient_matrix_UB_33      0.0197529000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4835
_reflns_number_total             5617
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.451
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5617
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.1023
_refine_ls_restrained_S_all      1.057
_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)+(0.1472P)²+10.8438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2833
_refine_ls_wR_factor_ref         0.2917
_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,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C5 \\sim C2 \\sim C4 \\sim C6 \\sim C1 \\sim C7 \\sim C9 \\sim C8 \\sim C3
\\sim C15 \\sim C11 \\sim C10 \\sim C13 \\sim C12 \\sim C14: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) H2A(0.5) H2B(0.5) H2C(0.5) H2(0.5)
 H1D(0.5) H1E(0.5) H1F(0.5) H3A(0.5) H3B(0.5)
4.a Ternary CH refined with riding coordinates:
 C2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B),
 C3(H3A,H3B), C15(H15A,H15B), C11(H11A,H11B), C10(H10A,H10B), C13(H13A,H13B),
 C12(H12A,H12B), C14(H14A,H14B)
4.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), C1(H1D,H1E,H1F)
;
_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 -0.03776(5) 0.250000 0.26536(4) 0.0494(2) Uani 1 2 d S T P . .
Cl4 Cl 0.2147(2) 0.250000 0.32391(17) 0.0539(5) Uani 1 2 d S T P . .
Cl2 Cl -0.2898(2) 0.250000 0.2190(3) 0.0754(8) Uani 1 2 d S T P . .
Cl1 Cl -0.0533(3) 0.3736(3) 0.3887(3) 0.1186(12) Uani 1 1 d . . . . .
Cl3 Cl -0.0188(4) 0.1430(3) 0.1316(3) 0.1144(11) Uani 1 1 d . . . . .
N1 N 0.3837(6) 0.250000 0.8425(5) 0.0374(13) Uani 1 2 d S T P . .
H1A H 0.373650 0.216947 0.896248 0.045 Uiso 0.5 1 calc R U P A -1
H1B H 0.335863 0.226314 0.788709 0.045 Uiso 0.5 1 calc R U P A -1
H1C H 0.357876 0.306739 0.851356 0.045 Uiso 0.5 1 calc R U P A -1
O1 O 0.3375(7) 0.250000 1.0474(5) 0.0585(17) Uani 1 2 d S T P . .
O2 O 0.3574(5) 0.4180(4) 0.9514(5) 0.0694(14) Uani 1 1 d . . . . .
N2 N 0.6787(9) 0.250000 0.7073(8) 0.066(2) Uani 1 2 d S T P . .
H2A H 0.733505 0.267482 0.760687 0.079 Uiso 0.5 1 calc R U P B -1
H2B H 0.684248 0.288239 0.656835 0.079 Uiso 0.5 1 calc R U P B -1
H2C H 0.699702 0.194278 0.689418 0.079 Uiso 0.5 1 calc R U P B -1
O3 O 0.2596(8) 0.4132(7) 0.7477(5) 0.100(3) Uani 1 1 d . . . . .
O4 O 0.2458(11) 0.250000 0.6410(8) 0.099(3) Uani 1 2 d S T P . .
O8 O 0.5896(14) 0.250000 0.4913(11) 0.127(5) Uani 1 2 d S T P . .
C5 C 0.3196(9) 0.4109(6) 1.0466(7) 0.0715(18) Uani 1 1 d . U . . .
H5A H 0.225273 0.405791 1.040649 0.086 Uiso 1 1 calc R U . . .
H5B H 0.345564 0.465350 1.084841 0.086 Uiso 1 1 calc R U . . .
O7 O 0.6317(10) 0.4129(7) 0.5813(7) 0.123(3) Uani 1 1 d . . . . .
C2 C 0.5243(11) 0.250000 0.8275(9) 0.104(5) Uani 1 2 d S TU P . .
H2 H 0.524278 0.316567 0.827493 0.125 Uiso 0.5 1 calc R U P . .
C4 C 0.3813(9) 0.3296(7) 1.1005(6) 0.0716(19) Uani 1 1 d . U . . .
H4A H 0.475654 0.333923 1.105509 0.086 Uiso 1 1 calc R U . . .
H4B H 0.357994 0.327173 1.167894 0.086 Uiso 1 1 calc R U . . .
O6 O 0.7953(11) 0.4167(7) 0.7731(9) 0.134(4) Uani 1 1 d . . . . .
O5 O 0.9221(11) 0.250000 0.837(2) 0.208(12) Uani 1 2 d S T P . .
C6 C 0.2994(11) 0.4945(7) 0.8990(7) 0.081(2) Uani 1 1 d . U . . .
H6A H 0.336258 0.549645 0.930625 0.097 Uiso 1 1 calc R U . . .
H6B H 0.206270 0.494637 0.902495 0.097 Uiso 1 1 calc R U . . .
C1 C 0.6167(14) 0.250000 0.9191(12) 0.130(6) Uani 1 2 d S TU P . .
H1D H 0.627861 0.189107 0.944352 0.195 Uiso 0.5 1 calc R U P C -1
H1E H 0.584164 0.287776 0.968308 0.195 Uiso 0.5 1 calc R U P C -1
H1F H 0.699267 0.273117 0.905206 0.195 Uiso 0.5 1 calc R U P C -1
C7 C 0.3218(12) 0.4929(9) 0.7931(8) 0.092(2) Uani 1 1 d . U . . .
H7A H 0.285146 0.546869 0.758759 0.111 Uiso 1 1 calc R U . . .
H7B H 0.414691 0.491276 0.788767 0.111 Uiso 1 1 calc R U . . .
C9 C 0.1815(12) 0.3323(9) 0.6034(8) 0.101(3) Uani 1 1 d . U . . .
H9A H 0.092529 0.332407 0.618817 0.121 Uiso 1 1 calc R U . . .
H9B H 0.178109 0.334409 0.531026 0.121 Uiso 1 1 calc R U . . .
C8 C 0.2507(13) 0.4134(9) 0.6480(8) 0.100(3) Uani 1 1 d . U . . .
H8A H 0.337798 0.415223 0.628791 0.120 Uiso 1 1 calc R U . . .
H8B H 0.204583 0.467497 0.621899 0.120 Uiso 1 1 calc R U . . .
C3 C 0.5438(13) 0.250000 0.7322(11) 0.121(5) Uani 1 2 d S TU P . .
H3A H 0.499983 0.302953 0.700606 0.145 Uiso 0.5 1 calc R U P . .
H3B H 0.499983 0.197047 0.700605 0.145 Uiso 0.5 1 calc R U P . .
C15 C 0.9790(17) 0.3340(11) 0.8588(12) 0.129(4) Uani 1 1 d . U . . .
H15A H 1.071835 0.328090 0.855530 0.155 Uiso 1 1 calc R U . . .
H15B H 0.969313 0.348477 0.927666 0.155 Uiso 1 1 calc R U . . .
C11 C 0.6158(16) 0.3993(12) 0.4768(12) 0.128(3) Uani 1 1 d . U . . .
H11A H 0.584032 0.454986 0.443466 0.154 Uiso 1 1 calc R U . . .
H11B H 0.699999 0.385403 0.456259 0.154 Uiso 1 1 calc R U . . .
C10 C 0.5299(16) 0.3299(12) 0.4469(11) 0.123(3) Uani 1 1 d . U . . .
H10A H 0.516228 0.324723 0.374381 0.148 Uiso 1 1 calc R U . . .
H10B H 0.446356 0.340590 0.470067 0.148 Uiso 1 1 calc R U . . .
C13 C 0.7578(17) 0.4892(12) 0.7077(11) 0.128(3) Uani 1 1 d . U . . .
H13A H 0.677847 0.514053 0.726859 0.153 Uiso 1 1 calc R U . . .
H13B H 0.824107 0.535829 0.721250 0.153 Uiso 1 1 calc R U . . .
C12 C 0.7371(16) 0.4772(12) 0.6069(11) 0.127(3) Uani 1 1 d . U . . .
H12A H 0.816110 0.454501 0.584034 0.152 Uiso 1 1 calc R U . . .
H12B H 0.714871 0.534763 0.573995 0.152 Uiso 1 1 calc R U . . .
C14 C 0.9284(17) 0.4160(13) 0.7931(13) 0.135(3) Uani 1 1 d . U . . .
H14A H 0.957812 0.471786 0.827357 0.161 Uiso 1 1 calc R U . . .
H14B H 0.964931 0.413827 0.730440 0.161 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl4 2.620(2) . ?
Sb1 Cl2 2.595(2) . ?
Sb1 Cl1 2.483(4) . ?
Sb1 Cl1 2.483(4) 4_565 ?
Sb1 Cl3 2.420(3) . ?
Sb1 Cl3 2.420(3) 4_565 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C2 1.493(13) . ?
O1 C4 1.415(9) 4_565 ?
O1 C4 1.415(9) . ?
O2 C5 1.393(11) . ?
O2 C6 1.418(11) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C3 1.477(15) . ?
O3 C7 1.433(15) . ?
O3 C8 1.332(13) . ?
O4 C9 1.440(12) . ?
O4 C9 1.440(12) 4_565 ?
O8 C10 1.422(17) . ?
O8 C10 1.422(17) 4_565 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.497(13) . ?
O7 C11 1.408(17) . ?
O7 C12 1.449(18) . ?
C2 H2 0.9800 . ?
C2 H2 0.9800 4_565 ?
C2 C1 1.453(19) . ?
C2 C3 1.326(17) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O6 C13 1.404(18) . ?
O6 C14 1.365(19) . ?
O5 C15 1.384(15) 4_565 ?
O5 C15 1.384(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.476(14) . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.477(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.55(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.38(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.355(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

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 Cl4 176.45(10) . . ?
Cl1 Sb1 Cl4 87.22(7) . . ?
Cl1 Sb1 Cl4 87.22(7) 4_565 . ?
Cl1 Sb1 Cl2 90.37(9) . . ?
Cl1 Sb1 Cl2 90.37(9) 4_565 . ?
Cl1 Sb1 Cl1 94.25(18) 4_565 . ?
Cl3 Sb1 Cl4 92.62(9) . . ?
Cl3 Sb1 Cl4 92.62(9) 4_565 . ?
Cl3 Sb1 Cl2 90.08(11) . . ?
Cl3 Sb1 Cl2 90.08(11) 4_565 . ?
Cl3 Sb1 Cl1 173.48(13) . . ?
Cl3 Sb1 Cl1 92.25(15) 4_565 . ?
Cl3 Sb1 Cl1 173.48(13) 4_565 4_565 ?
Cl3 Sb1 Cl1 92.25(15) . 4_565 ?
Cl3 Sb1 Cl3 81.2(2) . 4_565 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
C4 O1 C4 111.9(9) . 4_565 ?
C5 O2 C6 111.3(7) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C3 N2 H2A 109.5 . . ?
C3 N2 H2B 109.5 . . ?
C3 N2 H2C 109.5 . . ?
C8 O3 C7 113.2(10) . . ?
C9 O4 C9 114.5(13) . 4_565 ?
C10 O8 C10 111.7(15) 4_565 . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
O2 C5 C4 110.5(7) . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C11 O7 C12 108.2(12) . . ?
N1 C2 H2 90.0 . . ?
N1 C2 H2 90.000(6) . 4_565 ?
H2 C2 H2 180.0 . 4_565 ?
C1 C2 N1 115.1(10) . . ?
C1 C2 H2 89.997(4) . 4_565 ?
C1 C2 H2 90.0 . . ?
C3 C2 N1 114.2(11) . . ?
C3 C2 H2 90.0 . . ?
C3 C2 H2 90.003(3) . 4_565 ?
C3 C2 C1 130.7(12) . . ?
O1 C4 C5 109.4(6) . . ?
O1 C4 H4A 109.8 . . ?
O1 C4 H4B 109.8 . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C14 O6 C13 108.3(13) . . ?
C15 O5 C15 126.7(18) 4_565 . ?
O2 C6 H6A 109.5 . . ?
O2 C6 H6B 109.5 . . ?
O2 C6 C7 110.9(8) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
O3 C7 C6 107.8(10) . . ?
O3 C7 H7A 110.2 . . ?
O3 C7 H7B 110.2 . . ?
C6 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O4 C9 H9A 109.4 . . ?
O4 C9 H9B 109.4 . . ?
O4 C9 C8 111.2(9) . . ?
H9A C9 H9B 108.0 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
O3 C8 C9 111.8(11) . . ?
O3 C8 H8A 109.3 . . ?
O3 C8 H8B 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N2 C3 H3A 107.5 . . ?
N2 C3 H3B 107.5 . . ?
C2 C3 N2 119.5(13) . . ?
C2 C3 H3A 107.5 . . ?
C2 C3 H3B 107.5 . . ?
H3A C3 H3B 107.0 . . ?
O5 C15 H15A 107.7 . . ?
O5 C15 H15B 107.7 . . ?
O5 C15 C14 118.4(14) . . ?
H15A C15 H15B 107.1 . . ?
C14 C15 H15A 107.7 . . ?
C14 C15 H15B 107.7 . . ?
O7 C11 H11A 109.1 . . ?
O7 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C10 C11 O7 112.4(14) . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
O8 C10 H10A 110.7 . . ?
O8 C10 H10B 110.7 . . ?
C11 C10 O8 105.4(13) . . ?
C11 C10 H10A 110.7 . . ?
C11 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
O6 C13 H13A 107.0 . . ?
O6 C13 H13B 107.0 . . ?
H13A C13 H13B 106.7 . . ?
C12 C13 O6 121.4(16) . . ?
C12 C13 H13A 107.0 . . ?
C12 C13 H13B 107.0 . . ?
O7 C12 H12A 109.8 . . ?
O7 C12 H12B 109.8 . . ?
C13 C12 O7 109.5(14) . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
O6 C14 C15 111.9(15) . . ?
O6 C14 H14A 109.2 . . ?
O6 C14 H14B 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?

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 N2 180.000(4) . . . . ?
O2 C5 C4 O1 -62.4(10) . . . . ?
O2 C6 C7 O3 62.4(11) . . . . ?
O4 C9 C8 O3 -58.3(14) . . . . ?
C5 O2 C6 C7 -170.4(9) . . . . ?
O7 C11 C10 O8 -64.2(19) . . . . ?
C4 O1 C4 C5 -173.5(5) 4_565 . . . ?
O6 C13 C12 O7 61(2) . . . . ?
O5 C15 C14 O6 43(2) . . . . ?
C6 O2 C5 C4 179.8(8) . . . . ?
C1 C2 C3 N2 0.000(7) . . . . ?
C7 O3 C8 C9 -177.7(9) . . . . ?
C9 O4 C9 C8 178.0(8) 4_565 . . . ?
C8 O3 C7 C6 167.5(9) . . . . ?
C15 O5 C15 C14 155(2) 4_565 . . . ?
C11 O7 C12 C13 -177.9(16) . . . . ?
C10 O8 C10 C11 -164.7(11) 4_565 . . . ?
C13 O6 C14 C15 -175.9(13) . . . . ?
C12 O7 C11 C10 171.6(15) . . . . ?
C14 O6 C13 C12 93.5(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.223
_oxdiff_exptl_absorpt_empirical_full_min 0.835

# start Validation Reply Form
_vrf_PLAT910_rac-Sb              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: These low angle reflections are blocked by the beamstop,
and the completion of collected reflections are enough.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_s-eran-sbcl
_database_code_depnum_ccdc_archive 'CCDC 2303425'
loop_
_audit_author_name
_audit_author_address
'Xiao Han'
;Nankai University
China
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-04-23
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'S-er an-SbCl'
_chemical_formula_moiety         'Cl4 Sb, 3(Cl), 2(C3 H12 N2)'
_chemical_formula_sum            'C6 H24 Cl7 N4 Sb'
_chemical_formula_weight         522.19
_chemical_absolute_configuration rmad
_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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.16220(10)
_cell_length_b                   10.5718(2)
_cell_length_c                   19.3536(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1874.61(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14861
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.7080
_cell_measurement_theta_min      3.8050
_shelx_estimated_absorpt_T_max   0.639
_shelx_estimated_absorpt_T_min   0.439
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18707
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.566
_diffrn_reflns_theta_min         3.618
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00 -18.00   0.50    0.50    --   -1.10 -12.00-113.00   50
  2  ω    -19.00  32.00   0.50    0.50    --   -1.10 -82.00-180.00  102
  3  ω    -22.00  31.00   0.50    0.50    --   -1.10 -77.00  90.00  106
  4  ω    -30.00  48.00   0.50    0.50    --    1.10  77.00-180.00  156
  5  ω     50.00  75.00   0.50    0.50    --    1.10  38.00 -90.00   50
  6  ω      0.00  27.00   0.50    0.50    --    1.10  38.00 -90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0108510000
_diffrn_orient_matrix_UB_12      0.0339329000
_diffrn_orient_matrix_UB_13      -0.0312064000
_diffrn_orient_matrix_UB_21      -0.0056963000
_diffrn_orient_matrix_UB_22      -0.0571526000
_diffrn_orient_matrix_UB_23      -0.0190131000
_diffrn_orient_matrix_UB_31      -0.0764346000
_diffrn_orient_matrix_UB_32      0.0090127000
_diffrn_orient_matrix_UB_33      -0.0029623000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.693
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.818
_reflns_number_gt                4923
_reflns_number_total             4998
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1989 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         4998
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0135
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0103P)²+0.2463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0288
_refine_ls_wR_factor_ref         0.0289
_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,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00E(H00u), C00F(H00g)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00s,H00t), C00I(H00k,H00l)
2.c Idealised Me refined as rotating group:
 N009(H00a,H00b,H00c), N00A(H00m,H00n,H00o), N00B(H00p,H00q,H00r), N00C(H00d,
 H00e,H00f), C00G(H00v,H00w,H00x), C00H(H00h,H00i,H00j)
;
_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
Sb01 Sb 0.82347(2) 0.78790(2) 0.73416(2) 0.00777(3) Uani 1 1 d . . . . .
Cl02 Cl 0.63950(5) 0.94694(5) 0.71326(3) 0.01192(10) Uani 1 1 d . . . . .
Cl03 Cl 0.85937(5) 0.76638(5) 0.59710(3) 0.01534(10) Uani 1 1 d . . . . .
Cl04 Cl 0.63105(5) 0.63083(4) 0.72083(3) 0.01187(10) Uani 1 1 d . . . . .
Cl05 Cl 0.98458(5) 0.53448(4) 0.76116(3) 0.01286(9) Uani 1 1 d . . . . .
Cl06 Cl 0.77230(5) 0.78912(6) 0.86224(3) 0.01518(9) Uani 1 1 d . . . . .
Cl07 Cl 1.10144(5) -0.00381(5) 0.49398(3) 0.01307(10) Uani 1 1 d . . . . .
Cl08 Cl 0.54948(5) 0.03292(5) 0.52513(3) 0.01407(10) Uani 1 1 d . . . . .
N009 N 0.29243(19) -0.02088(17) 0.62721(10) 0.0151(4) Uani 1 1 d . . . . .
H00A H 0.229428 -0.006341 0.591740 0.018 Uiso 1 1 calc R U . . .
H00B H 0.384937 -0.002265 0.613438 0.018 Uiso 1 1 calc R U . . .
H00C H 0.267906 0.028763 0.663824 0.018 Uiso 1 1 calc R U . . .
N00A N 0.85609(18) 0.44238(16) 0.61042(9) 0.0116(3) Uani 1 1 d . . . . .
H00M H 0.780028 0.472968 0.585215 0.014 Uiso 1 1 calc R U . . .
H00N H 0.938979 0.445038 0.584549 0.014 Uiso 1 1 calc R U . . .
H00O H 0.868073 0.490510 0.648984 0.014 Uiso 1 1 calc R U . . .
N00B N 0.85200(18) 0.08818(16) 0.58998(10) 0.0111(3) Uani 1 1 d . . . . .
H00P H 0.909143 0.040300 0.561786 0.013 Uiso 1 1 calc R U . . .
H00Q H 0.757444 0.062876 0.585993 0.013 Uiso 1 1 calc R U . . .
H00R H 0.881815 0.078590 0.634524 0.013 Uiso 1 1 calc R U . . .
N00C N 0.48256(19) -0.24428(16) 0.57404(10) 0.0130(4) Uani 1 1 d . . . . .
H00D H 0.504586 -0.305943 0.542935 0.016 Uiso 1 1 calc R U . . .
H00E H 0.534180 -0.257230 0.613584 0.016 Uiso 1 1 calc R U . . .
H00F H 0.506114 -0.167441 0.556021 0.016 Uiso 1 1 calc R U . . .
C00D C 0.8645(2) 0.22389(19) 0.56971(10) 0.0109(4) Uani 1 1 d . . . . .
H00S H 0.797903 0.241753 0.530616 0.013 Uiso 1 1 calc R U . . .
H00T H 0.965483 0.242185 0.554567 0.013 Uiso 1 1 calc R U . . .
C00E C 0.8251(2) 0.30808(17) 0.63104(10) 0.0105(4) Uani 1 1 d . . . . .
H00U H 0.889916 0.285498 0.670726 0.013 Uiso 1 1 calc R U . . .
C00F C 0.3212(2) -0.24798(18) 0.58995(11) 0.0109(4) Uani 1 1 d . . . . .
H00G H 0.265173 -0.223948 0.547601 0.013 Uiso 1 1 calc R U . . .
C00G C 0.6673(2) 0.2959(2) 0.65431(11) 0.0150(4) Uani 1 1 d . . . . .
H00V H 0.645721 0.361211 0.688748 0.022 Uiso 1 1 calc R U . . .
H00W H 0.651888 0.212112 0.674758 0.022 Uiso 1 1 calc R U . . .
H00X H 0.602472 0.306389 0.614441 0.022 Uiso 1 1 calc R U . . .
C00H C 0.2797(2) -0.3815(2) 0.61113(13) 0.0172(5) Uani 1 1 d . . . . .
H00H H 0.307118 -0.440642 0.574376 0.026 Uiso 1 1 calc R U . . .
H00I H 0.174181 -0.385922 0.618912 0.026 Uiso 1 1 calc R U . . .
H00J H 0.331164 -0.404007 0.653795 0.026 Uiso 1 1 calc R U . . .
C00I C 0.2843(2) -0.1565(2) 0.64790(12) 0.0145(4) Uani 1 1 d . . . . .
H00K H 0.184374 -0.174892 0.664597 0.017 Uiso 1 1 calc R U . . .
H00L H 0.352363 -0.171111 0.686817 0.017 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb01 Cl02 2.4149(5) . ?
Sb01 Cl03 2.6827(5) . ?
Sb01 Cl04 2.4355(5) . ?
Sb01 Cl06 2.5226(5) . ?
N009 H00A 0.9100 . ?
N009 H00B 0.9100 . ?
N009 H00C 0.9100 . ?
N009 C00I 1.491(3) . ?
N00A H00M 0.9100 . ?
N00A H00N 0.9100 . ?
N00A H00O 0.9100 . ?
N00A C00E 1.502(2) . ?
N00B H00P 0.9100 . ?
N00B H00Q 0.9100 . ?
N00B H00R 0.9100 . ?
N00B C00D 1.492(3) . ?
N00C H00D 0.9100 . ?
N00C H00E 0.9100 . ?
N00C H00F 0.9100 . ?
N00C C00F 1.510(3) . ?
C00D H00S 0.9900 . ?
C00D H00T 0.9900 . ?
C00D C00E 1.527(3) . ?
C00E H00U 1.0000 . ?
C00E C00G 1.520(3) . ?
C00F H00G 1.0000 . ?
C00F C00H 1.518(3) . ?
C00F C00I 1.519(3) . ?
C00G H00V 0.9800 . ?
C00G H00W 0.9800 . ?
C00G H00X 0.9800 . ?
C00H H00H 0.9800 . ?
C00H H00I 0.9800 . ?
C00H H00J 0.9800 . ?
C00I H00K 0.9900 . ?
C00I H00L 0.9900 . ?

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
Cl02 Sb01 Cl03 88.798(17) . . ?
Cl02 Sb01 Cl04 87.232(15) . . ?
Cl02 Sb01 Cl06 91.794(18) . . ?
Cl04 Sb01 Cl03 85.767(16) . . ?
Cl04 Sb01 Cl06 88.458(17) . . ?
Cl06 Sb01 Cl03 174.160(17) . . ?
H00A N009 H00B 109.5 . . ?
H00A N009 H00C 109.5 . . ?
H00B N009 H00C 109.5 . . ?
C00I N009 H00A 109.5 . . ?
C00I N009 H00B 109.5 . . ?
C00I N009 H00C 109.5 . . ?
H00M N00A H00N 109.5 . . ?
H00M N00A H00O 109.5 . . ?
H00N N00A H00O 109.5 . . ?
C00E N00A H00M 109.5 . . ?
C00E N00A H00N 109.5 . . ?
C00E N00A H00O 109.5 . . ?
H00P N00B H00Q 109.5 . . ?
H00P N00B H00R 109.5 . . ?
H00Q N00B H00R 109.5 . . ?
C00D N00B H00P 109.5 . . ?
C00D N00B H00Q 109.5 . . ?
C00D N00B H00R 109.5 . . ?
H00D N00C H00E 109.5 . . ?
H00D N00C H00F 109.5 . . ?
H00E N00C H00F 109.5 . . ?
C00F N00C H00D 109.5 . . ?
C00F N00C H00E 109.5 . . ?
C00F N00C H00F 109.5 . . ?
N00B C00D H00S 109.7 . . ?
N00B C00D H00T 109.7 . . ?
N00B C00D C00E 109.77(16) . . ?
H00S C00D H00T 108.2 . . ?
C00E C00D H00S 109.7 . . ?
C00E C00D H00T 109.7 . . ?
N00A C00E C00D 107.44(16) . . ?
N00A C00E H00U 108.5 . . ?
N00A C00E C00G 109.83(16) . . ?
C00D C00E H00U 108.5 . . ?
C00G C00E C00D 113.94(17) . . ?
C00G C00E H00U 108.5 . . ?
N00C C00F H00G 109.2 . . ?
N00C C00F C00H 108.92(16) . . ?
N00C C00F C00I 110.62(17) . . ?
C00H C00F H00G 109.2 . . ?
C00H C00F C00I 109.66(17) . . ?
C00I C00F H00G 109.2 . . ?
C00E C00G H00V 109.5 . . ?
C00E C00G H00W 109.5 . . ?
C00E C00G H00X 109.5 . . ?
H00V C00G H00W 109.5 . . ?
H00V C00G H00X 109.5 . . ?
H00W C00G H00X 109.5 . . ?
C00F C00H H00H 109.5 . . ?
C00F C00H H00I 109.5 . . ?
C00F C00H H00J 109.5 . . ?
H00H C00H H00I 109.5 . . ?
H00H C00H H00J 109.5 . . ?
H00I C00H H00J 109.5 . . ?
N009 C00I C00F 113.75(18) . . ?
N009 C00I H00K 108.8 . . ?
N009 C00I H00L 108.8 . . ?
C00F C00I H00K 108.8 . . ?
C00F C00I H00L 108.8 . . ?
H00K C00I H00L 107.7 . . ?

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
N00B C00D C00E N00A 173.55(15) . . . . ?
N00B C00D C00E C00G -64.5(2) . . . . ?
N00C C00F C00I N009 71.6(2) . . . . ?
C00H C00F C00I N009 -168.26(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.880
####################################################################### 
# 
# 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_s-sb
_database_code_depnum_ccdc_archive 'CCDC 2303423'
loop_
_audit_author_name
_audit_author_address
'Xiao Han'
;Nankai University
China
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-11-07
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sb, C3 H12 N2, 2(C12 H24 O6)'
_chemical_formula_sum            'C27 H60 Cl6 N2 O12 Sb'
_chemical_formula_weight         939.22
_chemical_absolute_configuration rmad
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.11536(4)
_cell_length_b                   10.11536(4)
_cell_length_c                   38.9841(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3988.87(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18456
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9350
_cell_measurement_theta_min      3.8580
_shelx_estimated_absorpt_T_max   0.275
_shelx_estimated_absorpt_T_min   0.248
_exptl_absorpt_coefficient_mu    9.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            26882
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.096
_diffrn_reflns_theta_min         5.542
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.657
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                4019
_reflns_number_total             4115
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         1.217
_refine_diff_density_min         -2.317
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 
;
 Flack x determined using 1533 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4115
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.066
_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)+(0.1004P)²+22.1723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1770
_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,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sb1-Cl1
 2.55 with sigma of 0.02
 Sb1-Cl1 \\sim Sb1-Cl2 \\sim Sb1-Cl3
 with sigma of 0.02
 Sb1-Cl3 \\sim Sb1-Cl1 \\sim Sb1-Cl2
 with sigma of 0.02
 C2-H2b \\sim C2-H2a
 with sigma of 0.02
3. Rigid bond restraints
 N1, C14, C13, C14, C14, C15
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N1 \\sim C14 \\sim C13 \\sim C14 \\sim C14 \\sim C15: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(C15) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(N2)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl3) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2)
\\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C14) = Uanis(C13) = Uanis(N1) = Uanis(C15) = Uanis(N2)
5. Rigid body (RIGU) restrains
 Cl1, Cl2, Cl3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl2, Cl3, Cl3, Cl1, Cl2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C15(0.5) H15a(0.5) H15b(0.5) H15c(0.5) N2(0.5) H2c(0.5) H2d(0.5)
 H2e(0.5) C13(0.5) H13a(0.5) H13b(0.5) C14(0.5) H14(0.5) N1(0.5) H1c(0.5)
 H1d(0.5) H1e(0.5)
 Fixed Y: C14(0.32886)
7.a Riding coordinates:
 C15(H15a,H15b,H15c), N2(H2c,H2d,H2e), C13(H13a,H13b), N1(H1c,H1d,H1e)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C3(H3a,H3b), C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b), C8(H8a,H8b),
 C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b), C12(H12a,H12b)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb -0.22472(5) 0.77528(5) 0.500000 0.0325(3) Uani 1 2 d DS TU P . .
Cl2 Cl -0.2341(2) 0.8166(2) 0.56577(5) 0.0324(5) Uani 1 1 d D U . . .
Cl1 Cl 0.0178(3) 0.7688(2) 0.50719(5) 0.0450(7) Uani 1 1 d D U . . .
Cl3 Cl -0.2665(4) 0.5242(4) 0.49792(10) 0.0665(9) Uani 1 1 d D U . . .
C15 C 0.5632(15) 0.3573(15) 0.4905(4) 0.0175(14) Uani 0.5 1 d . U P A -1
H15A H 0.576939 0.447193 0.481844 0.026 Uiso 0.5 1 d R U P A -1
H15B H 0.593279 0.352083 0.514374 0.026 Uiso 0.5 1 d R U P A -1
H15C H 0.613679 0.294703 0.476464 0.026 Uiso 0.5 1 d R U P A -1
N2 N 0.332(4) 0.374(4) 0.5492(11) 0.0175(14) Uani 0.5 1 d . U P A -1
H2C H 0.293811 0.293387 0.552231 0.021 Uiso 0.5 1 d R U P A -1
H2D H 0.290401 0.434937 0.562401 0.021 Uiso 0.5 1 d R U P A -1
H2E H 0.418981 0.369387 0.555281 0.021 Uiso 0.5 1 d R U P A -1
C13 C 0.3228(16) 0.413(5) 0.5122(12) 0.0175(14) Uani 0.5 1 d . U P A -1
H13A H 0.230485 0.410206 0.503771 0.021 Uiso 0.5 1 d R U P A -1
H13B H 0.357585 0.503996 0.510071 0.021 Uiso 0.5 1 d R U P A -1
C14 C 0.415(5) 0.328861 0.4906(12) 0.0175(14) Uani 0.5 1 d . U P A -1
H14 H 0.38(2) 0.27(2) 0.492(5) 0.021 Uiso 0.5 1 d . U P B -1
N1 N 0.380(4) 0.336(4) 0.4538(11) 0.0175(14) Uani 0.5 1 d . U P A -1
H1C H 0.436887 0.284519 0.441573 0.021 Uiso 0.5 1 d R U P A -1
H1D H 0.386607 0.421329 0.446343 0.021 Uiso 0.5 1 d R U P A -1
H1E H 0.296027 0.306899 0.450714 0.021 Uiso 0.5 1 d R U P A -1
O1 O 0.2278(6) 0.1098(5) 0.54562(15) 0.0243(12) Uani 1 1 d . U . . .
O2 O 0.4823(6) 0.1343(6) 0.57093(15) 0.0229(12) Uani 1 1 d . U . . .
O3 O 0.5907(7) 0.3859(7) 0.5820(2) 0.0400(17) Uani 1 1 d . U . . .
O4 O 0.4043(7) 0.5757(7) 0.6062(2) 0.0424(17) Uani 1 1 d . U . . .
O5 O 0.1536(7) 0.5641(6) 0.57882(16) 0.0282(13) Uani 1 1 d . U . . .
O6 O 0.0472(6) 0.3145(6) 0.56447(14) 0.0252(12) Uani 1 1 d . U . . .
C1 C 0.3010(10) -0.0028(9) 0.5559(2) 0.0302(19) Uani 1 1 d . U . . .
H1A H 0.273886 -0.080208 0.542057 0.036 Uiso 1 1 calc R U . . .
H1B H 0.282522 -0.022624 0.580321 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4469(10) 0.0225(8) 0.5511(2) 0.0248(17) Uani 1 1 d D U . . .
C3 C 0.6218(9) 0.1569(10) 0.5708(3) 0.0301(19) Uani 1 1 d . U . . .
H3A H 0.652297 0.177191 0.547294 0.036 Uiso 1 1 calc R U . . .
H3B H 0.668809 0.076893 0.578932 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6508(8) 0.2707(10) 0.5941(2) 0.0263(16) Uani 1 1 d . U . . .
C5 C 0.6148(13) 0.4918(13) 0.6080(4) 0.053(3) Uani 1 1 d . U . . .
H5A H 0.590371 0.458892 0.631013 0.064 Uiso 1 1 calc R U . . .
H5B H 0.709911 0.514739 0.608250 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5398(13) 0.6055(14) 0.6002(5) 0.064(4) Uani 1 1 d . U . . .
H6A H 0.553078 0.631038 0.575948 0.077 Uiso 1 1 calc R U . . .
H6B H 0.567945 0.680183 0.614934 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3334(13) 0.6941(10) 0.5970(3) 0.047(3) Uani 1 1 d . U . . .
H7A H 0.353362 0.718616 0.572996 0.057 Uiso 1 1 calc R U . . .
H7B H 0.360650 0.768093 0.612085 0.057 Uiso 1 1 calc R U . . .
C8 C 0.1918(12) 0.6690(9) 0.6010(3) 0.038(2) Uani 1 1 d . U . . .
H8A H 0.172084 0.644990 0.625042 0.045 Uiso 1 1 calc R U . . .
H8B H 0.141193 0.749778 0.595208 0.045 Uiso 1 1 calc R U . . .
C9 C 0.0140(10) 0.5365(9) 0.5814(2) 0.0299(18) Uani 1 1 d . U . . .
H9A H -0.037625 0.617600 0.576647 0.036 Uiso 1 1 calc R U . . .
H9B H -0.007700 0.506106 0.604918 0.036 Uiso 1 1 calc R U . . .
C10 C -0.0197(9) 0.4323(11) 0.5562(2) 0.0295(19) Uani 1 1 d . U . . .
H10A H -0.116323 0.416556 0.556326 0.035 Uiso 1 1 calc R U . . .
H10B H 0.005930 0.461505 0.532868 0.035 Uiso 1 1 calc R U . . .
C11 C 0.0143(9) 0.2110(12) 0.5415(2) 0.034(2) Uani 1 1 d . U . . .
H11A H 0.037999 0.236317 0.517799 0.041 Uiso 1 1 calc R U . . .
H11B H -0.081979 0.193625 0.542385 0.041 Uiso 1 1 calc R U . . .
C12 C 0.0876(9) 0.0921(10) 0.5517(2) 0.0328(19) Uani 1 1 d . U . . .
H12A H 0.072271 0.074026 0.576362 0.039 Uiso 1 1 calc R U . . .
H12B H 0.055165 0.015276 0.538432 0.039 Uiso 1 1 calc R U . . .
H2A H 0.503(10) -0.028(10) 0.558(3) 0.03(3) Uiso 1 1 d D . . . .
H2B H 0.461(10) 0.041(10) 0.531(2) 0.02(3) Uiso 1 1 d D . . . .
H4A H 0.741(11) 0.280(11) 0.599(3) 0.03(3) Uiso 1 1 d . . . . .
H4B H 0.621(10) 0.245(10) 0.618(3) 0.02(2) Uiso 1 1 d . . . . .


_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 2.600(2) 7_466 ?
Sb1 Cl2 2.599(2) . ?
Sb1 Cl1 2.470(3) . ?
Sb1 Cl1 2.470(3) 7_466 ?
Sb1 Cl3 2.576(4) 7_466 ?
Sb1 Cl3 2.576(4) . ?
C15 H15A 0.9798 . ?
C15 H15B 0.9804 . ?
C15 H15C 0.9803 . ?
C15 C14 1.53(5) . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9101 . ?
N2 H2E 0.9100 . ?
N2 C13 1.50(4) . ?
C13 H13A 0.9899 . ?
C13 H13B 0.9899 . ?
C13 C14 1.515(16) . ?
C14 H14 0.7(2) . ?
C14 N1 1.48(4) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9101 . ?
N1 H1E 0.9099 . ?
O1 C1 1.416(11) . ?
O1 C12 1.450(11) . ?
O2 C2 1.415(10) . ?
O2 C3 1.430(11) . ?
O3 C4 1.397(12) . ?
O3 C5 1.494(14) . ?
O4 C6 1.423(14) . ?
O4 C7 1.441(15) . ?
O5 C8 1.421(12) . ?
O5 C9 1.443(12) . ?
O6 C10 1.408(11) . ?
O6 C11 1.416(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.510(14) . ?
C2 H2A 0.81(8) . ?
C2 H2B 0.81(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.495(13) . ?
C4 H4A 0.94(11) . ?
C4 H4B 1.01(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.41(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.463(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.483(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.467(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

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 169.94(11) . 7_466 ?
Cl1 Sb1 Cl2 87.21(7) 7_466 . ?
Cl1 Sb1 Cl2 85.91(7) 7_466 7_466 ?
Cl1 Sb1 Cl2 87.22(7) . 7_466 ?
Cl1 Sb1 Cl2 85.91(7) . . ?
Cl1 Sb1 Cl1 93.74(12) 7_466 . ?
Cl1 Sb1 Cl3 98.08(10) 7_466 7_466 ?
Cl1 Sb1 Cl3 98.08(10) . . ?
Cl1 Sb1 Cl3 166.25(10) 7_466 . ?
Cl1 Sb1 Cl3 166.25(10) . 7_466 ?
Cl3 Sb1 Cl2 100.57(10) 7_466 7_466 ?
Cl3 Sb1 Cl2 100.57(10) . . ?
Cl3 Sb1 Cl2 87.67(10) . 7_466 ?
Cl3 Sb1 Cl2 87.66(10) 7_466 . ?
Cl3 Sb1 Cl3 71.18(18) 7_466 . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 106.9 . . ?
C14 C15 H15C 113.0 . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C13 N2 H2C 109.6 . . ?
C13 N2 H2D 109.7 . . ?
C13 N2 H2E 109.1 . . ?
N2 C13 H13A 111.8 . . ?
N2 C13 H13B 107.6 . . ?
N2 C13 C14 110(2) . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13A 112.4 . . ?
C14 C13 H13B 104.9 . . ?
C15 C14 H14 131(10) . . ?
C13 C14 C15 120(2) . . ?
C13 C14 H14 98(10) . . ?
N1 C14 C15 103(3) . . ?
N1 C14 C13 111(2) . . ?
N1 C14 H14 89(10) . . ?
C14 N1 H1C 109.2 . . ?
C14 N1 H1D 109.8 . . ?
C14 N1 H1E 109.4 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C1 O1 C12 111.4(7) . . ?
C2 O2 C3 112.1(7) . . ?
C4 O3 C5 107.3(8) . . ?
C6 O4 C7 105.2(10) . . ?
C8 O5 C9 111.6(7) . . ?
C10 O6 C11 111.5(7) . . ?
O1 C1 H1A 109.7 . . ?
O1 C1 H1B 109.7 . . ?
O1 C1 C2 109.8(7) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
O2 C2 C1 108.4(7) . . ?
O2 C2 H2A 98(8) . . ?
O2 C2 H2B 107(8) . . ?
C1 C2 H2A 122(9) . . ?
C1 C2 H2B 109(8) . . ?
H2A C2 H2B 110(10) . . ?
O2 C3 H3A 110.0 . . ?
O2 C3 H3B 110.0 . . ?
O2 C3 C4 108.4(7) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
O3 C4 C3 110.5(7) . . ?
O3 C4 H4A 114(7) . . ?
O3 C4 H4B 113(6) . . ?
C3 C4 H4A 113(7) . . ?
C3 C4 H4B 107(6) . . ?
H4A C4 H4B 97(9) . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 O3 110.6(10) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
O4 C6 H6A 110.1 . . ?
O4 C6 H6B 110.1 . . ?
C5 C6 O4 108.1(12) . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
O4 C7 H7A 110.0 . . ?
O4 C7 H7B 110.0 . . ?
O4 C7 C8 108.4(8) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
O5 C8 C7 109.4(8) . . ?
O5 C8 H8A 109.8 . . ?
O5 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
O5 C9 H9A 110.0 . . ?
O5 C9 H9B 110.0 . . ?
O5 C9 C10 108.4(7) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
O6 C10 C9 109.8(7) . . ?
O6 C10 H10A 109.7 . . ?
O6 C10 H10B 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O6 C11 H11A 110.0 . . ?
O6 C11 H11B 110.0 . . ?
O6 C11 C12 108.4(7) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
O1 C12 C11 110.4(7) . . ?
O1 C12 H12A 109.6 . . ?
O1 C12 H12B 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?

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 C13 C14 C15 -77(4) . . . . ?
N2 C13 C14 N1 163.2(9) . . . . ?
O1 C1 C2 O2 58.7(9) . . . . ?
O2 C3 C4 O3 -62.8(10) . . . . ?
O3 C5 C6 O4 69.9(15) . . . . ?
O4 C7 C8 O5 -60.6(11) . . . . ?
O5 C9 C10 O6 63.6(9) . . . . ?
O6 C11 C12 O1 -68.3(9) . . . . ?
C1 O1 C12 C11 178.8(7) . . . . ?
C2 O2 C3 C4 -176.3(7) . . . . ?
C3 O2 C2 C1 173.7(7) . . . . ?
C4 O3 C5 C6 -170.7(10) . . . . ?
C5 O3 C4 C3 175.4(8) . . . . ?
C6 O4 C7 C8 177.3(10) . . . . ?
C7 O4 C6 C5 -178.5(11) . . . . ?
C8 O5 C9 C10 176.5(7) . . . . ?
C9 O5 C8 C7 -179.3(8) . . . . ?
C10 O6 C11 C12 179.9(7) . . . . ?
C11 O6 C10 C9 178.1(7) . . . . ?
C12 O1 C1 C2 -176.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
