# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_a1_a
_database_code_depnum_ccdc_archive 'CCDC 2165631'
loop_
_audit_author_name
_audit_author_address
'Srinu Tothadi'
;Indian Institute of Science Education and Research
India
;
_audit_update_record             
;
2022-08-01 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H26 Cl N2 Sb'
_chemical_formula_sum            'C16 H26 Cl N2 Sb'
_chemical_formula_weight         403.59
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.428(3)
_cell_length_b                   11.5247(12)
_cell_length_c                   16.1500(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.154(3)
_cell_angle_gamma                90
_cell_volume                     5237.6(10)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9200
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1390 before and 0.0872 after correction. The Ratio of minimum to maximum transmission is 0.8281. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            192266
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8282
_reflns_number_total             9198
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00045(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         9198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0058P)²+13.8269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0526
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C36(H36A,H36B), C21(H21A,H21B), C20(H20A,H20B), C4(H4A,H4B),
 C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29), C14(H14), C28(H28), C13(H13), C12(H12), C46(H46),
 C11(H11), C27(H27), C47(H47), C45(H45), C44(H44)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C40(H40A,H40B,H40C), C32(H32A,H32B,H32C),
 C25(H25A,H25B,H25C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C),
  C34(H34A,H34B,H34C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C1(H1A,H1B,
 H1C), C3(H3A,H3B,H3C), C41(H41A,H41B,H41C), C23(H23A,H23B,H23C), C39(H39A,H39B,
 H39C), C2(H2A,H2B,H2C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.79644(2) 0.87515(2) 0.41808(2) 0.00935(6) Uani 1 1 d . . . . .
Sb2 Sb 0.79379(2) 0.37535(2) 0.47646(2) 0.01014(6) Uani 1 1 d . . . . .
Sb3 Sb 0.50430(2) 0.35495(2) 0.23651(2) 0.01404(6) Uani 1 1 d . . . . .
Cl2 Cl 0.78696(3) 0.59538(7) 0.49336(5) 0.01636(16) Uani 1 1 d . . . . .
Cl1 Cl 0.78542(3) 1.09446(7) 0.39617(5) 0.01720(17) Uani 1 1 d . . . . .
Cl3 Cl 0.54432(3) 0.22404(8) 0.14782(6) 0.0292(2) Uani 1 1 d . . . . .
N3 N 0.80071(9) 0.3484(2) 0.59932(15) 0.0112(5) Uani 1 1 d . . . . .
N1 N 0.86676(8) 0.8587(2) 0.43409(15) 0.0092(5) Uani 1 1 d . . . . .
N2 N 0.80487(8) 0.8499(2) 0.29904(15) 0.0100(5) Uani 1 1 d . . . . .
N5 N 0.55509(9) 0.4772(2) 0.25173(16) 0.0125(5) Uani 1 1 d . . . . .
N4 N 0.86415(8) 0.3581(2) 0.49723(15) 0.0101(5) Uani 1 1 d . . . . .
N6 N 0.47475(9) 0.4693(2) 0.15061(16) 0.0133(6) Uani 1 1 d . . . . .
C30 C 0.93040(11) 0.3532(3) 0.61517(19) 0.0118(6) Uani 1 1 d . . . . .
H30 H 0.953728 0.353123 0.578466 0.014 Uiso 1 1 calc R . . . .
C31 C 0.88256(10) 0.3549(2) 0.58262(18) 0.0095(6) Uani 1 1 d . . . . .
C29 C 0.94438(11) 0.3515(3) 0.70091(19) 0.0132(6) Uani 1 1 d . . . . .
H29 H 0.977219 0.350058 0.722676 0.016 Uiso 1 1 calc R . . . .
C14 C 0.93439(10) 0.8517(2) 0.35199(19) 0.0109(6) Uani 1 1 d . . . . .
H14 H 0.957317 0.851783 0.400885 0.013 Uiso 1 1 calc R . . . .
C8 C 0.72052(11) 0.6853(3) 0.2728(2) 0.0168(7) Uani 1 1 d . . . . .
H8A H 0.698971 0.738013 0.296645 0.025 Uiso 1 1 calc GR . . . .
H8B H 0.746878 0.663897 0.315936 0.025 Uiso 1 1 calc GR . . . .
H8C H 0.703176 0.615255 0.251961 0.025 Uiso 1 1 calc GR . . . .
C9 C 0.69931(11) 0.7783(3) 0.1324(2) 0.0178(7) Uani 1 1 d . . . . .
H9A H 0.681910 0.708162 0.111975 0.027 Uiso 1 1 calc GR . . . .
H9B H 0.712223 0.815835 0.085994 0.027 Uiso 1 1 calc GR . . . .
H9C H 0.677716 0.831896 0.155306 0.027 Uiso 1 1 calc GR . . . .
C5 C 0.76513(10) 0.8601(3) 0.23037(18) 0.0102(6) Uani 1 1 d . . . . .
H5A H 0.777181 0.896527 0.181991 0.012 Uiso 1 1 calc R . . . .
H5B H 0.741183 0.913288 0.248411 0.012 Uiso 1 1 calc R . . . .
C28 C 0.91069(11) 0.3519(3) 0.75508(19) 0.0143(7) Uani 1 1 d . . . . .
H28 H 0.920579 0.353075 0.813781 0.017 Uiso 1 1 calc R . . . .
C22 C 0.73581(11) 0.2426(3) 0.66396(19) 0.0134(7) Uani 1 1 d . . . . .
C13 C 0.94890(11) 0.8487(3) 0.27363(19) 0.0138(7) Uani 1 1 d . . . . .
H13 H 0.981849 0.845804 0.269192 0.017 Uiso 1 1 calc R . . . .
C6 C 0.74003(10) 0.7456(3) 0.20071(19) 0.0117(6) Uani 1 1 d . . . . .
C26 C 0.84792(10) 0.3508(2) 0.63788(18) 0.0098(6) Uani 1 1 d . . . . .
C12 C 0.91594(11) 0.8499(3) 0.20173(19) 0.0129(6) Uani 1 1 d . . . . .
H12 H 0.926404 0.850703 0.148415 0.016 Uiso 1 1 calc R . . . .
C10 C 0.85235(10) 0.8511(2) 0.28548(18) 0.0086(6) Uani 1 1 d . . . . .
C36 C 0.60094(11) 0.4550(3) 0.3032(2) 0.0140(7) Uani 1 1 d . . . . .
H36A H 0.626197 0.491178 0.275548 0.017 Uiso 1 1 calc R . . . .
H36B H 0.606631 0.370230 0.304592 0.017 Uiso 1 1 calc R . . . .
C40 C 0.34340(11) 0.4490(3) 0.0602(2) 0.0226(8) Uani 1 1 d . . . . .
H40A H 0.340797 0.364920 0.067167 0.034 Uiso 1 1 calc GR . . . .
H40B H 0.348795 0.466221 0.002836 0.034 Uiso 1 1 calc GR . . . .
H40C H 0.313915 0.486383 0.071060 0.034 Uiso 1 1 calc GR . . . .
C46 C 0.57138(11) 0.7321(3) 0.11586(19) 0.0140(7) Uani 1 1 d . . . . .
H46 H 0.593816 0.791213 0.109000 0.017 Uiso 1 1 calc R . . . .
C21 C 0.76013(10) 0.3569(3) 0.64649(18) 0.0110(6) Uani 1 1 d . . . . .
H21A H 0.736015 0.408458 0.615189 0.013 Uiso 1 1 calc R . . . .
H21B H 0.771241 0.394820 0.700755 0.013 Uiso 1 1 calc R . . . .
C11 C 0.86783(11) 0.8499(2) 0.20732(18) 0.0107(6) Uani 1 1 d . . . . .
H11 H 0.845314 0.849000 0.157875 0.013 Uiso 1 1 calc R . . . .
C15 C 0.88600(10) 0.8547(2) 0.35892(18) 0.0090(6) Uani 1 1 d . . . . .
C20 C 0.89474(11) 0.3514(3) 0.43192(18) 0.0112(6) Uani 1 1 d . . . . .
H20A H 0.877972 0.305491 0.384960 0.013 Uiso 1 1 calc R . . . .
H20B H 0.923741 0.307833 0.454560 0.013 Uiso 1 1 calc R . . . .
C27 C 0.86281(11) 0.3506(3) 0.72425(18) 0.0125(6) Uani 1 1 d . . . . .
H27 H 0.839939 0.349444 0.761796 0.015 Uiso 1 1 calc R . . . .
C4 C 0.89655(10) 0.8528(3) 0.51561(18) 0.0105(6) Uani 1 1 d . . . . .
H4A H 0.925828 0.809668 0.508598 0.013 Uiso 1 1 calc R . . . .
H4B H 0.879405 0.806715 0.553548 0.013 Uiso 1 1 calc R . . . .
C35 C 0.60602(11) 0.4994(3) 0.3940(2) 0.0142(7) Uani 1 1 d . . . . .
C38 C 0.38491(11) 0.4951(3) 0.1215(2) 0.0147(7) Uani 1 1 d . . . . .
C32 C 0.65588(12) 0.4647(3) 0.4358(2) 0.0246(8) Uani 1 1 d . . . . .
H32A H 0.659456 0.380316 0.432939 0.037 Uiso 1 1 calc GR . . . .
H32B H 0.660265 0.489384 0.494456 0.037 Uiso 1 1 calc GR . . . .
H32C H 0.679762 0.502378 0.406700 0.037 Uiso 1 1 calc GR . . . .
C47 C 0.58155(11) 0.6510(3) 0.17986(19) 0.0143(7) Uani 1 1 d . . . . .
H47 H 0.610810 0.655121 0.216353 0.017 Uiso 1 1 calc R . . . .
C25 C 0.76996(12) 0.1627(3) 0.7178(2) 0.0184(7) Uani 1 1 d . . . . .
H25A H 0.797011 0.144741 0.688486 0.028 Uiso 1 1 calc GR . . . .
H25B H 0.753532 0.090624 0.728509 0.028 Uiso 1 1 calc GR . . . .
H25C H 0.781378 0.200990 0.770990 0.028 Uiso 1 1 calc GR . . . .
C7 C 0.77414(11) 0.6646(3) 0.1648(2) 0.0154(7) Uani 1 1 d . . . . .
H7A H 0.800920 0.646388 0.208073 0.023 Uiso 1 1 calc GR . . . .
H7B H 0.785957 0.702309 0.117464 0.023 Uiso 1 1 calc GR . . . .
H7C H 0.757539 0.592779 0.145842 0.023 Uiso 1 1 calc GR . . . .
C42 C 0.54900(11) 0.5639(3) 0.19054(19) 0.0118(6) Uani 1 1 d . . . . .
C16 C 0.95108(12) 0.4384(3) 0.3473(2) 0.0183(7) Uani 1 1 d . . . . .
H16A H 0.977391 0.404163 0.385273 0.027 Uiso 1 1 calc GR . . . .
H16B H 0.962012 0.509326 0.322533 0.027 Uiso 1 1 calc GR . . . .
H16C H 0.939960 0.382872 0.302890 0.027 Uiso 1 1 calc GR . . . .
C45 C 0.52898(11) 0.7275(3) 0.0623(2) 0.0144(7) Uani 1 1 d . . . . .
H45 H 0.522203 0.783758 0.019260 0.017 Uiso 1 1 calc R . . . .
C24 C 0.69423(12) 0.2734(3) 0.7101(2) 0.0233(8) Uani 1 1 d . . . . .
H24A H 0.706124 0.314066 0.762164 0.035 Uiso 1 1 calc GR . . . .
H24B H 0.677901 0.202188 0.723073 0.035 Uiso 1 1 calc GR . . . .
H24C H 0.671971 0.323658 0.674702 0.035 Uiso 1 1 calc GR . . . .
C34 C 0.60083(12) 0.6307(3) 0.3965(2) 0.0190(7) Uani 1 1 d . . . . .
H34A H 0.626032 0.667065 0.369937 0.029 Uiso 1 1 calc GR . . . .
H34B H 0.603344 0.656481 0.454823 0.029 Uiso 1 1 calc GR . . . .
H34C H 0.569774 0.653208 0.366490 0.029 Uiso 1 1 calc GR . . . .
C17 C 0.92726(12) 0.5557(3) 0.4645(2) 0.0163(7) Uani 1 1 d . . . . .
H17A H 0.901419 0.572392 0.496914 0.024 Uiso 1 1 calc GR . . . .
H17B H 0.936819 0.627404 0.438867 0.024 Uiso 1 1 calc GR . . . .
H17C H 0.954448 0.523691 0.501562 0.024 Uiso 1 1 calc GR . . . .
C19 C 0.86948(11) 0.5203(3) 0.3365(2) 0.0163(7) Uani 1 1 d . . . . .
H19A H 0.859159 0.465086 0.291387 0.025 Uiso 1 1 calc GR . . . .
H19B H 0.880172 0.592168 0.312590 0.025 Uiso 1 1 calc GR . . . .
H19C H 0.842870 0.537355 0.367032 0.025 Uiso 1 1 calc GR . . . .
C1 C 0.95084(11) 0.9415(3) 0.63092(19) 0.0174(7) Uani 1 1 d . . . . .
H1A H 0.939020 0.886128 0.669154 0.026 Uiso 1 1 calc GR . . . .
H1B H 0.960921 1.012917 0.661324 0.026 Uiso 1 1 calc GR . . . .
H1C H 0.977925 0.907554 0.608226 0.026 Uiso 1 1 calc GR . . . .
C43 C 0.50532(10) 0.5594(3) 0.13513(19) 0.0119(6) Uani 1 1 d . . . . .
C3 C 0.92911(12) 1.0565(3) 0.49986(19) 0.0164(7) Uani 1 1 d . . . . .
H3A H 0.956740 1.024358 0.477836 0.025 Uiso 1 1 calc GR . . . .
H3B H 0.938192 1.128763 0.529984 0.025 Uiso 1 1 calc GR . . . .
H3C H 0.903783 1.072508 0.453474 0.025 Uiso 1 1 calc GR . . . .
C41 C 0.37954(12) 0.4563(3) 0.2103(2) 0.0212(8) Uani 1 1 d . . . . .
H41A H 0.348089 0.478833 0.222986 0.032 Uiso 1 1 calc GR . . . .
H41B H 0.404124 0.493422 0.250306 0.032 Uiso 1 1 calc GR . . . .
H41C H 0.382964 0.371807 0.214558 0.032 Uiso 1 1 calc GR . . . .
C01H C 0.91139(11) 0.9694(3) 0.55943(19) 0.0118(6) Uani 1 1 d . . . . .
C23 C 0.71693(12) 0.1809(3) 0.5824(2) 0.0207(8) Uani 1 1 d . . . . .
H23A H 0.695159 0.232543 0.547190 0.031 Uiso 1 1 calc GR . . . .
H23B H 0.699953 0.110399 0.594777 0.031 Uiso 1 1 calc GR . . . .
H23C H 0.743537 0.160111 0.552804 0.031 Uiso 1 1 calc GR . . . .
C39 C 0.38478(11) 0.6280(3) 0.1184(2) 0.0181(7) Uani 1 1 d . . . . .
H39A H 0.386757 0.653737 0.061147 0.027 Uiso 1 1 calc GR . . . .
H39B H 0.412138 0.657949 0.156108 0.027 Uiso 1 1 calc GR . . . .
H39C H 0.355374 0.657354 0.135910 0.027 Uiso 1 1 calc GR . . . .
C44 C 0.49642(10) 0.6410(3) 0.07131(19) 0.0136(6) Uani 1 1 d . . . . .
H44 H 0.467637 0.637171 0.033518 0.016 Uiso 1 1 calc R . . . .
C37 C 0.43059(10) 0.4449(3) 0.09509(19) 0.0122(6) Uani 1 1 d . . . . .
H37A H 0.426912 0.359615 0.090107 0.015 Uiso 1 1 calc R . . . .
H37B H 0.433758 0.475217 0.038801 0.015 Uiso 1 1 calc R . . . .
C2 C 0.86939(12) 1.0228(3) 0.5956(2) 0.0179(7) Uani 1 1 d . . . . .
H2A H 0.843456 1.038501 0.550194 0.027 Uiso 1 1 calc GR . . . .
H2B H 0.879419 1.095518 0.624264 0.027 Uiso 1 1 calc GR . . . .
H2C H 0.858393 0.968577 0.635483 0.027 Uiso 1 1 calc GR . . . .
C18 C 0.91031(11) 0.4678(3) 0.39623(18) 0.0120(6) Uani 1 1 d . . . . .
C33 C 0.56853(12) 0.4441(3) 0.4403(2) 0.0226(8) Uani 1 1 d . . . . .
H33A H 0.536952 0.471835 0.416205 0.034 Uiso 1 1 calc GR . . . .
H33B H 0.574727 0.465340 0.499565 0.034 Uiso 1 1 calc GR . . . .
H33C H 0.569837 0.359480 0.434783 0.034 Uiso 1 1 calc GR . . . .


_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 2.5651(8) . ?
Sb1 N1 1.988(2) . ?
Sb1 N2 1.992(2) . ?
Sb2 Cl2 2.5608(8) . ?
Sb2 N3 1.990(2) . ?
Sb2 N4 1.990(2) . ?
Sb3 Cl3 2.4666(9) . ?
Sb3 N5 2.007(2) . ?
Sb3 N6 2.009(3) . ?
N3 C26 1.397(4) . ?
N3 C21 1.473(4) . ?
N1 C15 1.401(4) . ?
N1 C4 1.462(4) . ?
N2 C5 1.471(4) . ?
N2 C10 1.398(4) . ?
N5 C36 1.466(4) . ?
N5 C42 1.399(4) . ?
N4 C31 1.404(4) . ?
N4 C20 1.461(4) . ?
N6 C43 1.399(4) . ?
N6 C37 1.463(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(4) . ?
C30 C29 1.385(4) . ?
C31 C26 1.420(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(4) . ?
C14 C15 1.396(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C6 1.525(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C6 1.529(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.544(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.381(4) . ?
C22 C21 1.532(4) . ?
C22 C25 1.519(4) . ?
C22 C24 1.526(4) . ?
C22 C23 1.526(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(4) . ?
C6 C7 1.518(4) . ?
C26 C27 1.399(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(4) . ?
C10 C11 1.395(4) . ?
C10 C15 1.415(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.539(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C38 1.525(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(4) . ?
C46 C45 1.381(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C11 H11 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C18 1.549(4) . ?
C27 H27 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C01H 1.549(4) . ?
C35 C32 1.534(4) . ?
C35 C34 1.522(4) . ?
C35 C33 1.526(4) . ?
C38 C41 1.530(5) . ?
C38 C39 1.533(4) . ?
C38 C37 1.537(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C42 1.393(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C42 C43 1.425(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C18 1.530(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.382(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.524(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.525(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C01H 1.526(4) . ?
C43 C44 1.392(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C01H 1.525(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C01H C2 1.531(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C44 H44 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
N1 Sb1 Cl1 102.27(7) . . ?
N1 Sb1 N2 81.68(10) . . ?
N2 Sb1 Cl1 92.28(7) . . ?
N3 Sb2 Cl2 92.67(7) . . ?
N3 Sb2 N4 82.04(10) . . ?
N4 Sb2 Cl2 99.82(7) . . ?
N5 Sb3 Cl3 96.74(8) . . ?
N5 Sb3 N6 81.21(10) . . ?
N6 Sb3 Cl3 100.51(8) . . ?
C26 N3 Sb2 113.20(18) . . ?
C26 N3 C21 122.8(2) . . ?
C21 N3 Sb2 122.09(19) . . ?
C15 N1 Sb1 113.54(18) . . ?
C15 N1 C4 122.1(2) . . ?
C4 N1 Sb1 124.37(18) . . ?
C5 N2 Sb1 122.09(18) . . ?
C10 N2 Sb1 113.63(18) . . ?
C10 N2 C5 122.4(2) . . ?
C36 N5 Sb3 120.90(19) . . ?
C42 N5 Sb3 113.59(19) . . ?
C42 N5 C36 122.4(2) . . ?
C31 N4 Sb2 113.19(18) . . ?
C31 N4 C20 122.0(2) . . ?
C20 N4 Sb2 124.78(19) . . ?
C43 N6 Sb3 113.61(19) . . ?
C43 N6 C37 122.3(3) . . ?
C37 N6 Sb3 122.34(19) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(3) . . ?
N4 C31 C26 115.0(3) . . ?
C30 C31 N4 125.5(3) . . ?
C30 C31 C26 119.4(3) . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.3(3) . . ?
C28 C29 H29 119.8 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
N2 C5 H5A 108.3 . . ?
N2 C5 H5B 108.3 . . ?
N2 C5 C6 115.9(2) . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C25 C22 C21 111.0(3) . . ?
C25 C22 C24 109.8(3) . . ?
C25 C22 C23 109.2(3) . . ?
C24 C22 C21 106.9(3) . . ?
C24 C22 C23 109.1(3) . . ?
C23 C22 C21 110.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C6 C9 110.1(3) . . ?
C8 C6 C5 110.8(2) . . ?
C9 C6 C5 106.4(2) . . ?
C7 C6 C8 109.4(3) . . ?
C7 C6 C9 109.6(3) . . ?
C7 C6 C5 110.6(2) . . ?
N3 C26 C31 115.4(3) . . ?
N3 C26 C27 125.4(3) . . ?
C27 C26 C31 119.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
N2 C10 C15 115.0(2) . . ?
C11 C10 N2 125.3(3) . . ?
C11 C10 C15 119.8(3) . . ?
N5 C36 H36A 108.3 . . ?
N5 C36 H36B 108.3 . . ?
N5 C36 C35 116.0(3) . . ?
H36A C36 H36B 107.4 . . ?
C35 C36 H36A 108.3 . . ?
C35 C36 H36B 108.3 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.6(3) . . ?
N3 C21 C22 116.4(2) . . ?
N3 C21 H21A 108.2 . . ?
N3 C21 H21B 108.2 . . ?
C22 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N1 C15 C10 115.3(2) . . ?
C14 C15 N1 125.5(3) . . ?
C14 C15 C10 119.3(3) . . ?
N4 C20 H20A 108.1 . . ?
N4 C20 H20B 108.1 . . ?
N4 C20 C18 117.0(2) . . ?
H20A C20 H20B 107.3 . . ?
C18 C20 H20A 108.1 . . ?
C18 C20 H20B 108.1 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
N1 C4 H4A 108.0 . . ?
N1 C4 H4B 108.0 . . ?
N1 C4 C01H 117.1(2) . . ?
H4A C4 H4B 107.3 . . ?
C01H C4 H4A 108.0 . . ?
C01H C4 H4B 108.0 . . ?
C32 C35 C36 106.8(3) . . ?
C34 C35 C36 111.1(3) . . ?
C34 C35 C32 109.5(3) . . ?
C34 C35 C33 109.0(3) . . ?
C33 C35 C36 110.5(3) . . ?
C33 C35 C32 110.0(3) . . ?
C40 C38 C41 109.7(3) . . ?
C40 C38 C39 109.2(3) . . ?
C40 C38 C37 107.2(3) . . ?
C41 C38 C39 108.8(3) . . ?
C41 C38 C37 110.6(3) . . ?
C39 C38 C37 111.4(3) . . ?
C35 C32 H32A 109.5 . . ?
C35 C32 H32B 109.5 . . ?
C35 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C46 C47 H47 119.9 . . ?
C42 C47 C46 120.3(3) . . ?
C42 C47 H47 119.9 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C42 C43 115.3(3) . . ?
C47 C42 N5 125.8(3) . . ?
C47 C42 C43 118.9(3) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C16 H16A 109.5 . . ?
C18 C16 H16B 109.5 . . ?
C18 C16 H16C 109.5 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C01H C1 H1A 109.5 . . ?
C01H C1 H1B 109.5 . . ?
C01H C1 H1C 109.5 . . ?
N6 C43 C42 115.0(3) . . ?
C44 C43 N6 125.5(3) . . ?
C44 C43 C42 119.4(3) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C01H C3 H3A 109.5 . . ?
C01H C3 H3B 109.5 . . ?
C01H C3 H3C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C1 C01H C4 106.6(2) . . ?
C1 C01H C2 109.0(3) . . ?
C3 C01H C4 112.1(2) . . ?
C3 C01H C1 110.1(3) . . ?
C3 C01H C2 108.8(3) . . ?
C2 C01H C4 110.2(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C44 C43 120.8(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
N6 C37 C38 116.3(3) . . ?
N6 C37 H37A 108.2 . . ?
N6 C37 H37B 108.2 . . ?
C38 C37 H37A 108.2 . . ?
C38 C37 H37B 108.2 . . ?
H37A C37 H37B 107.4 . . ?
C01H C2 H2A 109.5 . . ?
C01H C2 H2B 109.5 . . ?
C01H C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C16 C18 C20 106.1(2) . . ?
C17 C18 C20 112.6(2) . . ?
C17 C18 C16 109.6(3) . . ?
C17 C18 C19 109.2(3) . . ?
C19 C18 C20 110.3(2) . . ?
C19 C18 C16 109.0(3) . . ?
C35 C33 H33A 109.5 . . ?
C35 C33 H33B 109.5 . . ?
C35 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_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_a1_b
_database_code_depnum_ccdc_archive 'CCDC 2151271'
loop_
_audit_author_name
_audit_author_address
'Srinu Tothadi'
;Indian Institute of Science Education and Research
India
;
_audit_update_record             
;
2022-08-01 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H26 F3 N2 O3 S Sb'
_chemical_formula_sum            'C17 H26 F3 N2 O3 S Sb'
_chemical_formula_weight         517.21
_chemical_absolute_configuration ?
_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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8486(6)
_cell_length_b                   11.4722(9)
_cell_length_c                   9.9293(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.050(3)
_cell_angle_gamma                90
_cell_volume                     1004.04(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9285
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      28.35
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1332 before and 0.0749 after correction. The Ratio of minimum to maximum transmission is 0.8463. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            31749
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.719
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3409
_reflns_number_total             3527
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1581 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0150
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+0.0476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0325
_refine_ls_wR_factor_ref         0.0331
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C3(H3)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.48492(2) 0.49936(2) 0.47971(2) 0.01651(7) Uani 1 1 d . . . . .
S1 S 0.74136(9) 0.71877(7) 0.65853(9) 0.0213(2) Uani 1 1 d . . . . .
F3 F 0.6438(3) 0.6802(2) 0.8954(2) 0.0444(6) Uani 1 1 d . . . . .
F2 F 0.7639(3) 0.53702(17) 0.8154(2) 0.0409(6) Uani 1 1 d . . . . .
O3 O 0.5999(3) 0.6695(2) 0.6003(3) 0.0296(7) Uani 1 1 d . . . . .
F1 F 0.8860(2) 0.6865(2) 0.8965(2) 0.0395(6) Uani 1 1 d . . . . .
O2 O 0.7286(3) 0.8418(2) 0.6834(3) 0.0311(6) Uani 1 1 d . . . . .
N1 N 0.4814(3) 0.4046(2) 0.6476(3) 0.0153(6) Uani 1 1 d . . . . .
N2 N 0.6665(3) 0.4010(2) 0.4569(3) 0.0151(6) Uani 1 1 d . . . . .
C9 C 0.7310(4) 0.2557(4) 0.2109(4) 0.0258(10) Uani 1 1 d . . . . .
H9A H 0.650620 0.230023 0.265978 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.827910 0.221559 0.246534 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.707046 0.230364 0.117213 0.039 Uiso 1 1 calc GR . . . .
C4 C 0.8283(4) 0.1582(3) 0.6715(3) 0.0208(7) Uani 1 1 d . . . . .
H4 H 0.906533 0.101276 0.673617 0.025 Uiso 1 1 calc R . . . .
C5 C 0.7348(4) 0.1626(3) 0.7756(4) 0.0214(8) Uani 1 1 d . . . . .
H5 H 0.750385 0.110385 0.849785 0.026 Uiso 1 1 calc R . . . .
C11 C 0.5952(4) 0.4426(3) 0.1532(4) 0.0249(8) Uani 1 1 d . . . . .
H11A H 0.582735 0.425132 0.056261 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.599034 0.527196 0.166450 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.509398 0.410315 0.196951 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.6181(3) 0.2433(3) 0.7714(3) 0.0186(7) Uani 1 1 d . . . . .
H6 H 0.553689 0.246192 0.842965 0.022 Uiso 1 1 calc R . . . .
O1 O 0.8726(3) 0.6806(3) 0.5978(3) 0.0396(7) Uani 1 1 d . . . . .
C14 C 0.2301(4) 0.3924(3) 0.7558(3) 0.0187(7) Uani 1 1 d . . . . .
C13 C 0.2291(4) 0.2594(4) 0.7504(4) 0.0254(10) Uani 1 1 d . . . . .
H13A H 0.286387 0.228379 0.831442 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.275952 0.233287 0.669817 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.124194 0.231300 0.746362 0.038 Uiso 1 1 calc GR . . . .
C1 C 0.5942(4) 0.3205(3) 0.6627(4) 0.0162(8) Uani 1 1 d . . . . .
C15 C 0.1669(4) 0.4337(3) 0.8868(4) 0.0299(9) Uani 1 1 d . . . . .
H15A H 0.064528 0.402233 0.891432 0.045 Uiso 1 1 calc GR . . . .
H15B H 0.162807 0.519108 0.887706 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.232923 0.406296 0.964716 0.045 Uiso 1 1 calc GR . . . .
C7 C 0.7787(3) 0.4300(3) 0.3614(3) 0.0171(7) Uani 1 1 d . . . . .
H7A H 0.877598 0.396405 0.396257 0.021 Uiso 1 1 calc R . . . .
H7B H 0.790767 0.515739 0.360041 0.021 Uiso 1 1 calc R . . . .
C8 C 0.7426(4) 0.3881(3) 0.2156(3) 0.0184(7) Uani 1 1 d . . . . .
C2 C 0.6937(4) 0.3178(3) 0.5578(3) 0.0148(7) Uani 1 1 d . . . . .
C17 C 0.7602(4) 0.6527(3) 0.8257(4) 0.0260(8) Uani 1 1 d . . . . .
C3 C 0.8100(3) 0.2353(3) 0.5641(3) 0.0185(8) Uani 1 1 d . . . . .
H3 H 0.876833 0.232033 0.494325 0.022 Uiso 1 1 calc R . . . .
C10 C 0.8745(4) 0.4284(3) 0.1365(4) 0.0273(8) Uani 1 1 d . . . . .
H10A H 0.970046 0.397368 0.179586 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.878617 0.513731 0.136164 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.859093 0.399756 0.043336 0.041 Uiso 1 1 calc GR . . . .
C16 C 0.1333(4) 0.4423(3) 0.6340(3) 0.0240(8) Uani 1 1 d . . . . .
H16A H 0.170077 0.412214 0.550424 0.036 Uiso 1 1 calc GR . . . .
H16B H 0.140562 0.527510 0.634970 0.036 Uiso 1 1 calc GR . . . .
H16C H 0.027302 0.419012 0.638479 0.036 Uiso 1 1 calc GR . . . .
C12 C 0.3925(3) 0.4388(3) 0.7600(3) 0.0179(7) Uani 1 1 d . . . . .
H12A H 0.388338 0.524998 0.762792 0.022 Uiso 1 1 calc R . . . .
H12B H 0.448002 0.412486 0.845526 0.022 Uiso 1 1 calc R . . . .


_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 O3 2.463(3) . ?
Sb1 N1 1.993(3) . ?
Sb1 N2 1.992(3) . ?
S1 O3 1.447(3) . ?
S1 O2 1.439(3) . ?
S1 O1 1.424(3) . ?
S1 C17 1.819(4) . ?
F3 C17 1.329(4) . ?
F2 C17 1.332(4) . ?
F1 C17 1.321(4) . ?
N1 C1 1.386(4) . ?
N1 C12 1.474(4) . ?
N2 C7 1.470(4) . ?
N2 C2 1.390(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.522(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C4 C3 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C8 1.527(4) . ?
C6 H6 0.9500 . ?
C6 C1 1.398(5) . ?
C14 C13 1.526(6) . ?
C14 C15 1.535(5) . ?
C14 C16 1.530(5) . ?
C14 C12 1.530(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C1 C2 1.422(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.532(5) . ?
C8 C10 1.534(5) . ?
C2 C3 1.395(5) . ?
C3 H3 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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
N1 Sb1 O3 93.54(10) . . ?
N2 Sb1 O3 101.61(10) . . ?
N2 Sb1 N1 81.84(11) . . ?
O3 S1 C17 102.04(16) . . ?
O2 S1 O3 111.93(18) . . ?
O2 S1 C17 104.72(18) . . ?
O1 S1 O3 114.84(18) . . ?
O1 S1 O2 116.96(17) . . ?
O1 S1 C17 104.24(16) . . ?
S1 O3 Sb1 144.07(18) . . ?
C1 N1 Sb1 114.0(2) . . ?
C1 N1 C12 122.0(3) . . ?
C12 N1 Sb1 122.5(2) . . ?
C7 N2 Sb1 122.9(2) . . ?
C2 N2 Sb1 113.4(2) . . ?
C2 N2 C7 122.4(3) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 121.1(3) . . ?
C3 C4 H4 119.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C1 120.6(3) . . ?
C1 C6 H6 119.7 . . ?
C13 C14 C15 109.7(3) . . ?
C13 C14 C16 110.1(3) . . ?
C13 C14 C12 110.6(3) . . ?
C16 C14 C15 109.5(3) . . ?
C12 C14 C15 106.3(3) . . ?
C12 C14 C16 110.5(3) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C1 C6 125.7(3) . . ?
N1 C1 C2 115.0(3) . . ?
C6 C1 C2 119.3(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C7 H7A 108.2 . . ?
N2 C7 H7B 108.2 . . ?
N2 C7 C8 116.2(3) . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C9 C8 C11 110.1(3) . . ?
C9 C8 C7 110.5(3) . . ?
C9 C8 C10 109.7(3) . . ?
C11 C8 C7 110.7(3) . . ?
C11 C8 C10 109.3(3) . . ?
C7 C8 C10 106.5(3) . . ?
N2 C2 C1 115.7(3) . . ?
N2 C2 C3 125.3(3) . . ?
C3 C2 C1 119.0(3) . . ?
F3 C17 S1 111.3(2) . . ?
F3 C17 F2 107.6(3) . . ?
F2 C17 S1 110.2(2) . . ?
F1 C17 S1 111.6(2) . . ?
F1 C17 F3 108.0(3) . . ?
F1 C17 F2 107.9(3) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C12 C14 116.7(3) . . ?
N1 C12 H12A 108.1 . . ?
N1 C12 H12B 108.1 . . ?
C14 C12 H12A 108.1 . . ?
C14 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?

_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_mo_ns_sb_sbf6_2nd_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2193921'
loop_
_audit_author_name
_audit_author_address
'Srinu Tothadi'
;Indian Institute of Science Education and Research
India
;
_audit_update_record             
;
2022-08-01 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H26 N2 Sb, F6 Sb'
_chemical_formula_sum            'C16 H26 F6 N2 Sb2'
_chemical_formula_weight         603.89
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2599(14)
_cell_length_b                   11.4547(15)
_cell_length_c                   16.001(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.702(3)
_cell_angle_gamma                90
_cell_volume                     2061.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.630
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1198 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.7014. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            75452
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3425
_reflns_number_total             3619
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00324(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0144
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0132P)²+2.1223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0355
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C4(H4), C3(H3)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C9(H9A,H9B,
 H9C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.74259(2) 0.45040(2) 0.45390(2) 0.02141(6) Uani 1 1 d . . . . .
Sb2 Sb 0.95382(2) 0.76485(2) 0.34594(2) 0.02314(6) Uani 1 1 d . . . . .
F4 F 1.04378(11) 0.73165(12) 0.25350(8) 0.0343(3) Uani 1 1 d . . . . .
F2 F 1.07240(12) 0.69695(12) 0.41651(8) 0.0368(3) Uani 1 1 d . . . . .
F5 F 0.83558(11) 0.82893(12) 0.27259(8) 0.0338(3) Uani 1 1 d . . . . .
F6 F 0.87835(13) 0.61992(13) 0.33579(11) 0.0510(4) Uani 1 1 d . . . . .
N1 N 0.67699(13) 0.52167(14) 0.55532(10) 0.0171(3) Uani 1 1 d . . . . .
N2 N 0.62994(14) 0.32350(14) 0.48194(10) 0.0177(3) Uani 1 1 d . . . . .
F3 F 1.02609(14) 0.91054(12) 0.35632(9) 0.0457(4) Uani 1 1 d . . . . .
F1 F 0.86189(15) 0.79766(17) 0.43731(9) 0.0605(5) Uani 1 1 d . . . . .
C1 C 0.59022(16) 0.45511(16) 0.59102(12) 0.0163(4) Uani 1 1 d . . . . .
C6 C 0.56531(16) 0.34659(16) 0.55127(11) 0.0164(4) Uani 1 1 d . . . . .
C8 C 0.69633(18) 0.11949(18) 0.43854(13) 0.0230(4) Uani 1 1 d . . . . .
C7 C 0.60764(18) 0.22085(17) 0.42751(12) 0.0213(4) Uani 1 1 d . . . . .
H7A H 0.607257 0.247126 0.368554 0.026 Uiso 1 1 calc R . . . .
H7B H 0.527162 0.190719 0.437596 0.026 Uiso 1 1 calc R . . . .
C13 C 0.82166(17) 0.64076(18) 0.64982(13) 0.0229(4) Uani 1 1 d . . . . .
C5 C 0.47747(17) 0.27374(17) 0.58242(12) 0.0197(4) Uani 1 1 d . . . . .
H5 H 0.460546 0.200646 0.556453 0.024 Uiso 1 1 calc R . . . .
C2 C 0.52622(17) 0.48852(18) 0.66012(12) 0.0197(4) Uani 1 1 d . . . . .
H2 H 0.542440 0.561080 0.687042 0.024 Uiso 1 1 calc R . . . .
C12 C 0.71270(17) 0.63809(16) 0.58771(12) 0.0195(4) Uani 1 1 d . . . . .
H12A H 0.644333 0.672627 0.615565 0.023 Uiso 1 1 calc R . . . .
H12B H 0.729612 0.688660 0.539528 0.023 Uiso 1 1 calc R . . . .
C4 C 0.41594(17) 0.30787(18) 0.65037(12) 0.0216(4) Uani 1 1 d . . . . .
H4 H 0.356899 0.257995 0.671395 0.026 Uiso 1 1 calc R . . . .
C3 C 0.43964(17) 0.41573(19) 0.68887(12) 0.0228(4) Uani 1 1 d . . . . .
H3 H 0.395611 0.438946 0.735275 0.027 Uiso 1 1 calc R . . . .
C10 C 0.81980(19) 0.1568(2) 0.41333(15) 0.0307(5) Uani 1 1 d . . . . .
H10A H 0.814493 0.188694 0.356454 0.046 Uiso 1 1 calc GR . . . .
H10B H 0.872961 0.088969 0.415114 0.046 Uiso 1 1 calc GR . . . .
H10C H 0.851205 0.216521 0.452224 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.93356(18) 0.6051(2) 0.60634(14) 0.0298(5) Uani 1 1 d . . . . .
H16A H 0.926382 0.523606 0.588075 0.045 Uiso 1 1 calc GR . . . .
H16B H 1.002780 0.613269 0.645373 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.943499 0.655359 0.557624 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.8058(2) 0.5617(2) 0.72527(14) 0.0372(6) Uani 1 1 d . . . . .
H14A H 0.735972 0.586984 0.754855 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.876616 0.566427 0.763102 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.794470 0.480943 0.706304 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.7028(2) 0.0745(2) 0.52824(15) 0.0350(5) Uani 1 1 d . . . . .
H9A H 0.726637 0.138234 0.566307 0.052 Uiso 1 1 calc GR . . . .
H9B H 0.761270 0.011282 0.533532 0.052 Uiso 1 1 calc GR . . . .
H9C H 0.624582 0.045123 0.542580 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.6504(2) 0.0241(2) 0.37841(17) 0.0378(6) Uani 1 1 d . . . . .
H11A H 0.569350 0.002344 0.391923 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.702240 -0.044502 0.383979 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.650244 0.053222 0.320830 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.8336(2) 0.7685(2) 0.67703(19) 0.0448(7) Uani 1 1 d . . . . .
H15A H 0.844966 0.817608 0.627890 0.067 Uiso 1 1 calc GR . . . .
H15B H 0.902237 0.776883 0.716579 0.067 Uiso 1 1 calc GR . . . .
H15C H 0.761323 0.792823 0.704055 0.067 Uiso 1 1 calc GR . . . .


_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 N1 1.9897(16) . ?
Sb1 N2 1.9942(16) . ?
Sb2 F4 1.8708(13) . ?
Sb2 F2 1.8763(13) . ?
Sb2 F5 1.8819(12) . ?
Sb2 F6 1.8685(14) . ?
Sb2 F3 1.8607(14) . ?
Sb2 F1 1.8689(14) . ?
N1 C1 1.384(2) . ?
N1 C12 1.479(2) . ?
N2 C6 1.381(2) . ?
N2 C7 1.478(2) . ?
C1 C6 1.418(3) . ?
C1 C2 1.401(3) . ?
C6 C5 1.403(3) . ?
C8 C7 1.536(3) . ?
C8 C10 1.527(3) . ?
C8 C9 1.523(3) . ?
C8 C11 1.530(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C13 C12 1.542(3) . ?
C13 C16 1.524(3) . ?
C13 C14 1.527(3) . ?
C13 C15 1.531(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.373(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C3 1.401(3) . ?
C3 H3 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
N1 Sb1 N2 81.43(6) . . ?
F4 Sb2 F2 89.72(6) . . ?
F4 Sb2 F5 88.83(6) . . ?
F2 Sb2 F5 178.09(6) . . ?
F6 Sb2 F4 90.67(7) . . ?
F6 Sb2 F2 89.53(6) . . ?
F6 Sb2 F5 89.24(6) . . ?
F6 Sb2 F1 88.87(8) . . ?
F3 Sb2 F4 90.11(7) . . ?
F3 Sb2 F2 91.28(6) . . ?
F3 Sb2 F5 89.97(6) . . ?
F3 Sb2 F6 178.88(7) . . ?
F3 Sb2 F1 90.34(8) . . ?
F1 Sb2 F4 179.15(7) . . ?
F1 Sb2 F2 90.99(7) . . ?
F1 Sb2 F5 90.45(6) . . ?
C1 N1 Sb1 114.02(12) . . ?
C1 N1 C12 122.52(16) . . ?
C12 N1 Sb1 123.39(12) . . ?
C6 N2 Sb1 113.96(12) . . ?
C6 N2 C7 123.00(16) . . ?
C7 N2 Sb1 122.66(12) . . ?
N1 C1 C6 115.24(17) . . ?
N1 C1 C2 125.07(17) . . ?
C2 C1 C6 119.67(17) . . ?
N2 C6 C1 115.32(16) . . ?
N2 C6 C5 125.34(18) . . ?
C5 C6 C1 119.31(17) . . ?
C10 C8 C7 110.70(17) . . ?
C10 C8 C11 108.58(18) . . ?
C9 C8 C7 111.45(17) . . ?
C9 C8 C10 109.87(18) . . ?
C9 C8 C11 110.52(19) . . ?
C11 C8 C7 105.62(17) . . ?
N2 C7 C8 116.24(16) . . ?
N2 C7 H7A 108.2 . . ?
N2 C7 H7B 108.2 . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C16 C13 C12 110.51(17) . . ?
C16 C13 C14 109.41(18) . . ?
C16 C13 C15 108.83(19) . . ?
C14 C13 C12 112.24(17) . . ?
C14 C13 C15 110.7(2) . . ?
C15 C13 C12 105.01(17) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.15(18) . . ?
C4 C5 H5 119.9 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.76(19) . . ?
C3 C2 H2 120.1 . . ?
N1 C12 C13 116.00(16) . . ?
N1 C12 H12A 108.3 . . ?
N1 C12 H12B 108.3 . . ?
C13 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.43(18) . . ?
C3 C4 H4 119.8 . . ?
C2 C3 C4 120.66(18) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
