# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1967954'
loop_
_audit_author_name
_audit_author_address
'Omar Coughlin'
;Nottingham Trent University
United Kingdom
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
sophie.benjamin@ntu.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 Sb, B C24 F20'
_chemical_formula_sum            'C44 H30 B F20 Sb'
_chemical_formula_weight         1071.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         SbC44F20H30B1
_chemical_oxdiff_usercomment     'Orange block'
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'
B B 0.0013 0.0007 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4426(4)
_cell_length_b                   12.7883(4)
_cell_length_c                   15.2203(5)
_cell_angle_alpha                108.476(3)
_cell_angle_beta                 104.868(3)
_cell_angle_gamma                103.354(3)
_cell_volume                     2087.32(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14563
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.5540
_cell_measurement_theta_min      3.5880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            reddish
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 -13 5 0.0852
-14 13 -5 0.0852
3 -18 5 0.0651
-3 18 -5 0.0651
-10 -9 18 0.0988
10 9 -18 0.0988
2 8 12 0.0626
-2 -8 -12 0.0626
-4 15 -16 0.0685
4 -15 16 0.0685

_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.125
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
13.9949 -12.9290 5.0873 0.2290 0.9754 -0.0083
-13.9949 12.9290 -5.0873 -0.2290 -0.9754 0.0083
3.0450 -18.0163 5.1165 0.1763 0.6311 0.7648
-3.0450 18.0163 -5.1165 -0.1763 -0.6311 -0.7648
-10.0071 -8.9604 18.0220 -0.7441 0.2097 0.6295
10.0071 8.9604 -18.0220 0.7441 -0.2097 -0.6295
1.9150 8.1357 11.9219 -0.6517 0.1934 -0.7422
-1.9150 -8.1357 -11.9219 0.6517 -0.1934 0.7422
-3.9869 14.9144 -16.0745 0.3476 -0.8678 -0.3603
3.9869 -14.9144 16.0745 -0.3476 0.8678 0.3603

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43455
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.797
_diffrn_reflns_theta_min         3.276
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  87.00   1.00   10.00    --   19.89  57.00  60.00   84
  2  ω     -7.00  87.00   1.00   10.00    --   19.89  77.00 150.00   94
  3  ω    -25.00  59.00   1.00   10.00    --   19.89 -99.00 -90.00   84
  4  ω    -25.00  59.00   1.00   10.00    --   19.89 -99.00  30.00   84
  5  ω     -7.00  87.00   1.00   10.00    --   19.89  77.00  90.00   94
  6  ω    -47.00  37.00   1.00   10.00    --   19.89 -57.00 150.00   84
  7  ω    -25.00  59.00   1.00   10.00    --   19.89 -99.00 -60.00   84
  8  ω      3.00  87.00   1.00   10.00    --   19.89  57.00 -30.00   84
  9  ω     35.00  92.00   1.00   10.00    --   19.89 178.00-150.00   57
 10  ω    -25.00   0.00   1.00   10.00    --   19.89 -99.00 120.00   25
 11  ω      1.00  89.00   1.00   10.00    --   19.89  37.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0138822000
_diffrn_orient_matrix_UB_12      -0.0197665000
_diffrn_orient_matrix_UB_13      -0.0434073000
_diffrn_orient_matrix_UB_21      0.0413563000
_diffrn_orient_matrix_UB_22      -0.0212094000
_diffrn_orient_matrix_UB_23      0.0240520000
_diffrn_orient_matrix_UB_31      -0.0450813000
_diffrn_orient_matrix_UB_32      -0.0550294000
_diffrn_orient_matrix_UB_33      -0.0174649000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8896
_reflns_number_total             11878
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         11878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.039
_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)+(0.0326P)²+0.8341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C7(H7A,H7B,
 H7C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.73652(2) 0.88937(2) 0.30919(2) 0.02826(6) Uani 1 1 d . . . . .
F15 F 0.39706(13) 0.56709(13) 0.37954(11) 0.0286(3) Uani 1 1 d . . . . .
F5 F 0.12302(14) 0.38743(13) 0.05117(11) 0.0299(4) Uani 1 1 d . . . . .
F11 F 0.05581(13) 0.31669(14) 0.38865(12) 0.0319(4) Uani 1 1 d . . . . .
F10 F 0.14843(13) 0.18216(13) 0.26476(12) 0.0298(4) Uani 1 1 d . . . . .
F20 F 0.02218(13) 0.16867(13) 0.06969(11) 0.0311(4) Uani 1 1 d . . . . .
F6 F 0.35950(13) 0.45011(13) 0.16008(12) 0.0310(4) Uani 1 1 d . . . . .
F1 F 0.22016(14) 0.66645(13) 0.37837(11) 0.0307(4) Uani 1 1 d . . . . .
F19 F -0.21077(14) 0.07758(14) -0.01018(12) 0.0375(4) Uani 1 1 d . . . . .
F9 F 0.28084(15) 0.04979(14) 0.22547(13) 0.0376(4) Uani 1 1 d . . . . .
F16 F -0.00911(14) 0.48569(14) 0.31740(13) 0.0356(4) Uani 1 1 d . . . . .
F2 F 0.22161(16) 0.83160(13) 0.30949(13) 0.0382(4) Uani 1 1 d . . . . .
F7 F 0.48201(14) 0.31155(14) 0.11364(13) 0.0343(4) Uani 1 1 d . . . . .
F4 F 0.13224(16) 0.55883(14) -0.01417(12) 0.0391(4) Uani 1 1 d . . . . .
F14 F 0.50292(14) 0.63229(14) 0.57422(12) 0.0355(4) Uani 1 1 d . . . . .
F8 F 0.45068(15) 0.11240(14) 0.14929(13) 0.0380(4) Uani 1 1 d . . . . .
F12 F 0.17023(15) 0.37015(16) 0.57837(12) 0.0434(4) Uani 1 1 d . . . . .
F13 F 0.39433(15) 0.52822(17) 0.67475(12) 0.0443(5) Uani 1 1 d . . . . .
F18 F -0.34896(14) 0.18673(16) 0.06832(15) 0.0459(5) Uani 1 1 d . . . . .
F3 F 0.18050(18) 0.78344(15) 0.11424(14) 0.0471(5) Uani 1 1 d . . . . .
F17 F -0.24441(15) 0.38919(16) 0.23626(15) 0.0484(5) Uani 1 1 d . . . . .
C39 C 0.2184(2) 0.4424(2) 0.37286(19) 0.0221(5) Uani 1 1 d . . . . .
C44 C 0.3343(2) 0.5204(2) 0.42705(19) 0.0233(5) Uani 1 1 d . . . . .
C28 C 0.1986(2) 0.6327(2) 0.27982(19) 0.0242(5) Uani 1 1 d . . . . .
C32 C 0.1518(2) 0.4982(2) 0.11975(19) 0.0233(5) Uani 1 1 d . . . . .
C21 C 0.2433(2) 0.3225(2) 0.21290(19) 0.0217(5) Uani 1 1 d . . . . .
C1 C 0.8147(2) 1.0741(2) 0.4823(2) 0.0291(6) Uani 1 1 d . . . . .
C40 C 0.1675(2) 0.3961(2) 0.4299(2) 0.0255(6) Uani 1 1 d . . . . .
C38 C -0.0380(2) 0.2284(2) 0.1156(2) 0.0244(5) Uani 1 1 d . . . . .
C26 C 0.2315(2) 0.2189(2) 0.22769(19) 0.0237(5) Uani 1 1 d . . . . .
C29 C 0.2005(2) 0.7215(2) 0.2460(2) 0.0266(6) Uani 1 1 d . . . . .
C37 C -0.1609(2) 0.1787(2) 0.0711(2) 0.0288(6) Uani 1 1 d . . . . .
C27 C 0.1766(2) 0.5165(2) 0.21915(19) 0.0210(5) Uani 1 1 d . . . . .
C43 C 0.3925(2) 0.5533(2) 0.5268(2) 0.0270(6) Uani 1 1 d . . . . .
C23 C 0.3990(2) 0.2797(2) 0.1512(2) 0.0255(6) Uani 1 1 d . . . . .
C22 C 0.3318(2) 0.3496(2) 0.17527(19) 0.0237(5) Uani 1 1 d . . . . .
C14 C 0.6054(3) 0.7555(2) 0.1360(2) 0.0311(6) Uani 1 1 d . . . . .
C13 C 0.6740(2) 0.8605(2) 0.1338(2) 0.0284(6) Uani 1 1 d . . . . .
C30 C 0.1784(2) 0.6977(2) 0.1476(2) 0.0290(6) Uani 1 1 d . . . . .
C25 C 0.2977(2) 0.1479(2) 0.2070(2) 0.0277(6) Uani 1 1 d . . . . .
C31 C 0.1542(2) 0.5840(2) 0.0831(2) 0.0265(6) Uani 1 1 d . . . . .
C33 C 0.0206(2) 0.3321(2) 0.20051(19) 0.0225(5) Uani 1 1 d . . . . .
C36 C -0.2297(2) 0.2335(3) 0.1116(2) 0.0315(6) Uani 1 1 d . . . . .
C42 C 0.3376(2) 0.5022(3) 0.5783(2) 0.0301(6) Uani 1 1 d . . . . .
C34 C -0.0555(2) 0.3825(2) 0.2365(2) 0.0268(6) Uani 1 1 d . . . . .
C24 C 0.3830(2) 0.1793(2) 0.1688(2) 0.0276(6) Uani 1 1 d . . . . .
C12 C 0.7925(3) 0.8600(3) 0.1519(2) 0.0313(6) Uani 1 1 d . . . . .
C11 C 0.7975(3) 0.7566(3) 0.1658(2) 0.0331(7) Uani 1 1 d . . . . .
C18 C 0.6269(3) 0.9477(3) 0.1054(2) 0.0393(7) Uani 1 1 d . . . . .
H18A H 0.553214 0.944528 0.118244 0.059 Uiso 1 1 calc GR . . . .
H18B H 0.611491 0.928858 0.034713 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.685255 1.026684 0.144621 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.6830(3) 0.6920(2) 0.1561(2) 0.0357(7) Uani 1 1 d . . . . .
C41 C 0.2242(2) 0.4229(2) 0.5289(2) 0.0300(6) Uani 1 1 d . . . . .
C35 C -0.1770(2) 0.3357(2) 0.1955(2) 0.0315(6) Uani 1 1 d . . . . .
C5 C 0.7197(3) 1.0790(3) 0.4115(2) 0.0402(7) Uani 1 1 d . . . . .
C19 C 0.4733(3) 0.7124(3) 0.1089(3) 0.0474(8) Uani 1 1 d . . . . .
H19A H 0.452474 0.664830 0.145344 0.071 Uiso 1 1 calc GR . . . .
H19B H 0.435272 0.664783 0.037459 0.071 Uiso 1 1 calc GR . . . .
H19C H 0.446068 0.779694 0.126261 0.071 Uiso 1 1 calc GR . . . .
B1 B 0.1652(3) 0.4038(3) 0.2517(2) 0.0224(6) Uani 1 1 d . . . . .
C2 C 0.7732(4) 0.9788(3) 0.5053(2) 0.0457(9) Uani 1 1 d . . . . .
C4 C 0.6181(3) 0.9867(4) 0.3896(3) 0.0667(13) Uani 1 1 d . . . . .
C17 C 0.8929(3) 0.9510(3) 0.1494(3) 0.0519(9) Uani 1 1 d . . . . .
H17A H 0.889098 1.029242 0.180750 0.078 Uiso 1 1 calc GR . . . .
H17B H 0.885763 0.935103 0.080451 0.078 Uiso 1 1 calc GR . . . .
H17C H 0.968618 0.947650 0.185526 0.078 Uiso 1 1 calc GR . . . .
C16 C 0.9048(3) 0.7207(3) 0.1862(2) 0.0503(9) Uani 1 1 d . . . . .
H16A H 0.913188 0.679464 0.123300 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.896158 0.668557 0.221123 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.975269 0.790539 0.227318 0.076 Uiso 1 1 calc GR . . . .
C6 C 0.9367(3) 1.1633(3) 0.5271(3) 0.0612(11) Uani 1 1 d . . . . .
H6A H 0.993528 1.129940 0.554773 0.092 Uiso 1 1 calc GR . . . .
H6B H 0.939211 1.232893 0.579917 0.092 Uiso 1 1 calc GR . . . .
H6C H 0.957004 1.185344 0.475810 0.092 Uiso 1 1 calc GR . . . .
C3 C 0.6505(4) 0.9233(3) 0.4484(4) 0.0743(16) Uani 1 1 d . . . . .
C10 C 0.7251(5) 1.1773(4) 0.3757(3) 0.0907(18) Uani 1 1 d . . . . .
H10A H 0.793509 1.191785 0.354967 0.136 Uiso 1 1 calc GR . . . .
H10B H 0.732767 1.248669 0.429584 0.136 Uiso 1 1 calc GR . . . .
H10C H 0.652535 1.154957 0.319353 0.136 Uiso 1 1 calc GR . . . .
C20 C 0.6478(4) 0.5732(3) 0.1598(3) 0.0664(12) Uani 1 1 d . . . . .
H20A H 0.711480 0.569702 0.211049 0.100 Uiso 1 1 calc GR . . . .
H20B H 0.633464 0.512687 0.095245 0.100 Uiso 1 1 calc GR . . . .
H20C H 0.575485 0.559901 0.175446 0.100 Uiso 1 1 calc GR . . . .
C7 C 0.8449(6) 0.9442(4) 0.5800(3) 0.108(2) Uani 1 1 d . . . . .
H7A H 0.929324 0.982771 0.595735 0.162 Uiso 1 1 calc GR . . . .
H7B H 0.825834 0.858921 0.552299 0.162 Uiso 1 1 calc GR . . . .
H7C H 0.826318 0.968273 0.640543 0.162 Uiso 1 1 calc GR . . . .
C9 C 0.4923(4) 0.9672(6) 0.3278(4) 0.162(4) Uani 1 1 d . . . . .
H9A H 0.493532 0.993903 0.274232 0.243 Uiso 1 1 calc GR . . . .
H9B H 0.456829 1.011674 0.369926 0.243 Uiso 1 1 calc GR . . . .
H9C H 0.445548 0.883542 0.299241 0.243 Uiso 1 1 calc GR . . . .
C8 C 0.5691(7) 0.8182(4) 0.4522(6) 0.195(5) Uani 1 1 d . . . . .
H8A H 0.529061 0.756297 0.385184 0.292 Uiso 1 1 calc GR . . . .
H8B H 0.510083 0.841091 0.478442 0.292 Uiso 1 1 calc GR . . . .
H8C H 0.615402 0.789183 0.495315 0.292 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 C1 2.674(3) . ?
Sb1 C14 2.487(3) . ?
Sb1 C13 2.458(3) . ?
Sb1 C12 2.601(3) . ?
Sb1 C15 2.635(3) . ?
Sb1 C5 2.522(3) . ?
Sb1 C4 2.454(3) . ?
Sb1 C3 2.573(3) . ?
F15 C44 1.355(3) . ?
F5 C32 1.364(3) . ?
F11 C40 1.361(3) . ?
F10 C26 1.360(3) . ?
F20 C38 1.352(3) . ?
F6 C22 1.359(3) . ?
F1 C28 1.356(3) . ?
F19 C37 1.345(3) . ?
F9 C25 1.352(3) . ?
F16 C34 1.358(3) . ?
F2 C29 1.350(3) . ?
F7 C23 1.348(3) . ?
F4 C31 1.349(3) . ?
F14 C43 1.348(3) . ?
F8 C24 1.353(3) . ?
F12 C41 1.358(3) . ?
F13 C42 1.346(3) . ?
F18 C36 1.353(3) . ?
F3 C30 1.344(3) . ?
F17 C35 1.348(3) . ?
C39 C44 1.399(3) . ?
C39 C40 1.393(4) . ?
C39 B1 1.652(4) . ?
C44 C43 1.377(4) . ?
C28 C29 1.386(4) . ?
C28 C27 1.395(3) . ?
C32 C27 1.393(3) . ?
C32 C31 1.378(3) . ?
C21 C26 1.394(3) . ?
C21 C22 1.390(3) . ?
C21 B1 1.658(4) . ?
C1 C5 1.410(4) . ?
C1 C2 1.396(4) . ?
C1 C6 1.498(4) . ?
C40 C41 1.379(4) . ?
C38 C37 1.395(4) . ?
C38 C33 1.394(4) . ?
C26 C25 1.379(4) . ?
C29 C30 1.369(4) . ?
C37 C36 1.372(4) . ?
C27 B1 1.654(4) . ?
C43 C42 1.380(4) . ?
C23 C22 1.389(3) . ?
C23 C24 1.373(4) . ?
C14 C13 1.430(4) . ?
C14 C15 1.432(4) . ?
C14 C19 1.506(4) . ?
C13 C12 1.431(4) . ?
C13 C18 1.501(4) . ?
C30 C31 1.382(4) . ?
C25 C24 1.377(4) . ?
C33 C34 1.393(4) . ?
C33 B1 1.658(4) . ?
C36 C35 1.373(4) . ?
C42 C41 1.377(4) . ?
C34 C35 1.376(4) . ?
C12 C11 1.416(4) . ?
C12 C17 1.515(4) . ?
C11 C15 1.416(4) . ?
C11 C16 1.501(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 C20 1.504(4) . ?
C5 C4 1.395(5) . ?
C5 C10 1.515(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C2 C3 1.420(6) . ?
C2 C7 1.505(5) . ?
C4 C3 1.430(6) . ?
C4 C9 1.521(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 C8 1.511(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
C14 Sb1 C1 157.42(9) . . ?
C14 Sb1 C12 53.93(9) . . ?
C14 Sb1 C15 32.32(9) . . ?
C14 Sb1 C5 126.20(10) . . ?
C14 Sb1 C3 119.68(12) . . ?
C13 Sb1 C1 135.11(9) . . ?
C13 Sb1 C14 33.61(9) . . ?
C13 Sb1 C12 32.71(9) . . ?
C13 Sb1 C15 53.74(9) . . ?
C13 Sb1 C5 109.51(10) . . ?
C13 Sb1 C3 137.88(15) . . ?
C12 Sb1 C1 131.21(9) . . ?
C12 Sb1 C15 51.92(9) . . ?
C15 Sb1 C1 169.91(9) . . ?
C5 Sb1 C1 31.31(9) . . ?
C5 Sb1 C12 123.03(10) . . ?
C5 Sb1 C15 158.49(10) . . ?
C5 Sb1 C3 53.09(12) . . ?
C4 Sb1 C1 52.54(11) . . ?
C4 Sb1 C14 107.63(12) . . ?
C4 Sb1 C13 109.87(13) . . ?
C4 Sb1 C12 138.57(14) . . ?
C4 Sb1 C15 133.52(11) . . ?
C4 Sb1 C5 32.54(12) . . ?
C4 Sb1 C3 32.94(15) . . ?
C3 Sb1 C1 51.31(10) . . ?
C3 Sb1 C12 170.45(15) . . ?
C3 Sb1 C15 127.65(10) . . ?
C44 C39 B1 118.9(2) . . ?
C40 C39 C44 112.7(2) . . ?
C40 C39 B1 127.9(2) . . ?
F15 C44 C39 119.0(2) . . ?
F15 C44 C43 116.0(2) . . ?
C43 C44 C39 125.0(2) . . ?
F1 C28 C29 114.9(2) . . ?
F1 C28 C27 121.2(2) . . ?
C29 C28 C27 123.9(2) . . ?
F5 C32 C27 119.1(2) . . ?
F5 C32 C31 115.6(2) . . ?
C31 C32 C27 125.3(2) . . ?
C26 C21 B1 118.7(2) . . ?
C22 C21 C26 112.8(2) . . ?
C22 C21 B1 128.1(2) . . ?
C5 C1 Sb1 68.39(16) . . ?
C5 C1 C6 123.5(3) . . ?
C2 C1 Sb1 76.27(17) . . ?
C2 C1 C5 108.6(3) . . ?
C2 C1 C6 127.8(3) . . ?
C6 C1 Sb1 123.7(2) . . ?
F11 C40 C39 120.7(2) . . ?
F11 C40 C41 115.1(2) . . ?
C41 C40 C39 124.2(2) . . ?
F20 C38 C37 114.9(2) . . ?
F20 C38 C33 121.4(2) . . ?
C33 C38 C37 123.7(2) . . ?
F10 C26 C21 119.1(2) . . ?
F10 C26 C25 115.8(2) . . ?
C25 C26 C21 125.1(2) . . ?
F2 C29 C28 120.3(2) . . ?
F2 C29 C30 119.5(2) . . ?
C30 C29 C28 120.2(2) . . ?
F19 C37 C38 120.1(3) . . ?
F19 C37 C36 120.6(2) . . ?
C36 C37 C38 119.3(3) . . ?
C28 C27 B1 127.2(2) . . ?
C32 C27 C28 112.7(2) . . ?
C32 C27 B1 119.8(2) . . ?
F14 C43 C44 121.2(2) . . ?
F14 C43 C42 119.6(2) . . ?
C44 C43 C42 119.2(2) . . ?
F7 C23 C22 120.4(2) . . ?
F7 C23 C24 119.9(2) . . ?
C24 C23 C22 119.6(2) . . ?
F6 C22 C21 121.1(2) . . ?
F6 C22 C23 114.7(2) . . ?
C23 C22 C21 124.2(2) . . ?
C13 C14 Sb1 72.10(16) . . ?
C13 C14 C15 107.4(2) . . ?
C13 C14 C19 125.9(3) . . ?
C15 C14 Sb1 79.54(17) . . ?
C15 C14 C19 126.2(3) . . ?
C19 C14 Sb1 120.2(2) . . ?
C14 C13 Sb1 74.29(16) . . ?
C14 C13 C12 107.6(2) . . ?
C14 C13 C18 126.0(3) . . ?
C12 C13 Sb1 79.13(16) . . ?
C12 C13 C18 126.0(3) . . ?
C18 C13 Sb1 118.42(19) . . ?
F3 C30 C29 120.6(2) . . ?
F3 C30 C31 120.6(3) . . ?
C29 C30 C31 118.8(2) . . ?
F9 C25 C26 120.8(2) . . ?
F9 C25 C24 120.3(2) . . ?
C24 C25 C26 119.0(2) . . ?
F4 C31 C32 121.3(2) . . ?
F4 C31 C30 119.7(2) . . ?
C32 C31 C30 119.0(2) . . ?
C38 C33 B1 126.8(2) . . ?
C34 C33 C38 113.4(2) . . ?
C34 C33 B1 119.4(2) . . ?
F18 C36 C37 119.7(3) . . ?
F18 C36 C35 120.6(3) . . ?
C37 C36 C35 119.7(2) . . ?
F13 C42 C43 120.6(2) . . ?
F13 C42 C41 120.7(2) . . ?
C41 C42 C43 118.7(2) . . ?
F16 C34 C33 119.1(2) . . ?
F16 C34 C35 116.2(2) . . ?
C35 C34 C33 124.7(3) . . ?
F8 C24 C23 120.4(2) . . ?
F8 C24 C25 120.3(2) . . ?
C23 C24 C25 119.2(2) . . ?
C13 C12 Sb1 68.15(15) . . ?
C13 C12 C17 125.3(3) . . ?
C11 C12 Sb1 78.64(16) . . ?
C11 C12 C13 108.4(2) . . ?
C11 C12 C17 126.1(3) . . ?
C17 C12 Sb1 122.1(2) . . ?
C12 C11 C16 126.2(3) . . ?
C15 C11 C12 108.1(3) . . ?
C15 C11 C16 125.8(3) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C15 Sb1 68.14(15) . . ?
C14 C15 C20 126.0(3) . . ?
C11 C15 Sb1 77.39(16) . . ?
C11 C15 C14 108.5(2) . . ?
C11 C15 C20 125.4(3) . . ?
C20 C15 Sb1 123.3(2) . . ?
F12 C41 C40 120.7(2) . . ?
F12 C41 C42 119.2(2) . . ?
C42 C41 C40 120.1(2) . . ?
F17 C35 C36 119.8(3) . . ?
F17 C35 C34 120.9(3) . . ?
C36 C35 C34 119.2(3) . . ?
C1 C5 Sb1 80.30(17) . . ?
C1 C5 C10 124.9(3) . . ?
C4 C5 Sb1 71.08(19) . . ?
C4 C5 C1 108.6(3) . . ?
C4 C5 C10 126.1(4) . . ?
C10 C5 Sb1 120.7(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C39 B1 C21 102.0(2) . . ?
C39 B1 C27 113.6(2) . . ?
C39 B1 C33 113.5(2) . . ?
C21 B1 C33 112.9(2) . . ?
C27 B1 C21 113.8(2) . . ?
C27 B1 C33 101.6(2) . . ?
C1 C2 C3 107.7(3) . . ?
C1 C2 C7 126.0(4) . . ?
C3 C2 C7 126.3(4) . . ?
C5 C4 Sb1 76.39(19) . . ?
C5 C4 C3 107.4(3) . . ?
C5 C4 C9 126.7(5) . . ?
C3 C4 Sb1 78.1(2) . . ?
C3 C4 C9 125.3(5) . . ?
C9 C4 Sb1 119.0(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C3 Sb1 79.65(18) . . ?
C2 C3 C4 107.7(3) . . ?
C2 C3 C8 125.7(6) . . ?
C4 C3 Sb1 68.9(2) . . ?
C4 C3 C8 126.6(6) . . ?
C8 C3 Sb1 118.4(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_olex2_date_sample_data_collection 2019-04-04
_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 6.394
_oxdiff_exptl_absorpt_empirical_full_min 0.887
####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1967957'
loop_
_audit_author_name
_audit_author_address
'Omar Coughlin'
;Nottingham Trent University
United Kingdom
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
sophie.benjamin@ntu.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H15 F2 Sb'
_chemical_formula_sum            'C10 H15 F2 Sb'
_chemical_formula_weight         294.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H15SbF2
_chemical_oxdiff_usercomment     'light yellow block'
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'
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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.2120(2)
_cell_length_b                   13.0608(4)
_cell_length_c                   8.1901(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1092.37(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4169
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.6510
_cell_measurement_theta_min      3.9810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.507
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -6 -11 0.0909
1 6 11 0.0909
12 -10 0 0.0581
-12 10 0 0.0581
8 14 -4 0.0688
-8 -14 4 0.0688
1 9 -10 0.0440
-1 -9 10 0.0440

_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.088
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0141 -6.0201 -11.0033 0.1108 0.4380 -0.9043
1.0141 6.0201 11.0033 -0.1108 -0.4380 0.9043
12.0018 -10.0089 -0.0167 0.1902 0.9171 0.3345
-12.0018 10.0089 0.0167 -0.1902 -0.9171 -0.3345
7.9764 14.0303 -4.0083 -0.9668 0.2671 -0.0358
-7.9764 -14.0303 4.0083 0.9668 -0.2671 0.0358
0.9738 9.0107 -10.0025 -0.6588 0.1758 -0.7274
-0.9738 -9.0107 10.0025 0.6588 -0.1758 0.7274

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7856
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.765
_diffrn_reflns_theta_min         3.550
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  93.00   1.00   13.11    --   20.05-178.00   0.00   61
  2  ω      3.00  87.00   1.00   13.11    --   20.05  57.00-150.00   84
  3  ω     -7.00  88.00   1.00   13.11    --   20.05  77.00  90.00   95
  4  ω    -47.00  27.00   1.00   13.11    --   20.05 -57.00  90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0251203000
_diffrn_orient_matrix_UB_12      -0.0491569000
_diffrn_orient_matrix_UB_13      0.0191381000
_diffrn_orient_matrix_UB_21      0.0573126000
_diffrn_orient_matrix_UB_22      -0.0228539000
_diffrn_orient_matrix_UB_23      -0.0325823000
_diffrn_orient_matrix_UB_31      0.0301418000
_diffrn_orient_matrix_UB_32      0.0025915000
_diffrn_orient_matrix_UB_33      0.0779907000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1342
_reflns_number_total             1620
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.041
_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)+(0.0114P)²+0.8061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0431
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H6a(0.5) H6b(0.5) H6c(0.5)
3.a Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.19949(2) 0.250000 0.12585(2) 0.01944(6) Uani 1 2 d S T P . .
F1 F 0.18975(12) 0.14732(11) -0.04453(18) 0.0375(3) Uani 1 1 d . . . . .
C2 C 0.40602(18) 0.33899(15) 0.2460(2) 0.0177(4) Uani 1 1 d . . . . .
C3 C 0.4199(2) 0.250000 0.1404(3) 0.0178(6) Uani 1 2 d S T P . .
C1 C 0.37717(18) 0.30478(15) 0.4031(2) 0.0181(4) Uani 1 1 d . . . . .
C4 C 0.3526(2) 0.37019(18) 0.5501(3) 0.0278(5) Uani 1 1 d . . . . .
H4A H 0.277385 0.343243 0.610683 0.042 Uiso 1 1 calc GR . . . .
H4B H 0.334215 0.440525 0.515329 0.042 Uiso 1 1 calc GR . . . .
H4C H 0.430220 0.369615 0.620515 0.042 Uiso 1 1 calc GR . . . .
C5 C 0.4266(2) 0.44783(16) 0.1920(3) 0.0288(5) Uani 1 1 d . . . . .
H5A H 0.386665 0.457918 0.084440 0.043 Uiso 1 1 calc GR . . . .
H5B H 0.520658 0.462140 0.185543 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.385890 0.494379 0.270984 0.043 Uiso 1 1 calc GR . . . .
C6 C 0.4870(3) 0.250000 -0.0247(4) 0.0265(7) Uani 1 2 d S T P . .
H6A H 0.579433 0.231639 -0.011011 0.040 Uiso 0.5 1 calc GR . . A -1
H6B H 0.480685 0.318346 -0.073472 0.040 Uiso 0.5 1 calc GR . . A -1
H6C H 0.444411 0.200015 -0.096415 0.040 Uiso 0.5 1 calc GR . . A -1


_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 F1 1.9379(14) 7_565 ?
Sb1 F1 1.9379(14) . ?
Sb1 C2 2.6015(19) 7_565 ?
Sb1 C2 2.6015(19) . ?
Sb1 C3 2.254(3) . ?
C2 C3 1.456(3) . ?
C2 C1 1.394(3) . ?
C2 C5 1.503(3) . ?
C3 C6 1.517(4) . ?
C1 C1 1.431(4) 7_565 ?
C1 C4 1.497(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
F1 Sb1 F1 87.58(9) 7_565 . ?
F1 Sb1 C2 128.55(6) . . ?
F1 Sb1 C2 128.55(6) 7_565 7_565 ?
F1 Sb1 C2 90.28(6) . 7_565 ?
F1 Sb1 C2 90.28(6) 7_565 . ?
F1 Sb1 C3 95.12(6) . . ?
F1 Sb1 C3 95.12(6) 7_565 . ?
C2 Sb1 C2 53.07(8) 7_565 . ?
C3 Sb1 C2 33.94(6) . 7_565 ?
C3 Sb1 C2 33.94(6) . . ?
C3 C2 Sb1 59.81(12) . . ?
C3 C2 C5 124.52(19) . . ?
C1 C2 Sb1 91.99(12) . . ?
C1 C2 C3 108.25(18) . . ?
C1 C2 C5 127.16(18) . . ?
C5 C2 Sb1 115.12(13) . . ?
C2 C3 Sb1 86.24(13) 7_565 . ?
C2 C3 Sb1 86.24(13) . . ?
C2 C3 C2 106.0(2) 7_565 . ?
C2 C3 C6 125.02(13) . . ?
C2 C3 C6 125.02(13) 7_565 . ?
C6 C3 Sb1 113.87(18) . . ?
C2 C1 C1 108.70(11) . 7_565 ?
C2 C1 C4 126.50(18) . . ?
C1 C1 C4 124.79(12) 7_565 . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_olex2_date_sample_data_collection 2019-03-28
_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 1.056
_oxdiff_exptl_absorpt_empirical_full_min 0.882
####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1967956'
loop_
_audit_author_name
_audit_author_address
'Omar Coughlin'
;Nottingham Trent University
United Kingdom
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
sophie.benjamin@ntu.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H15 Cl Sb, B C24 F20'
_chemical_formula_sum            'C34 H15 B Cl F20 Sb'
_chemical_formula_weight         971.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H15 B Cl F20 Sb1'
_chemical_oxdiff_usercomment     'Yellow Block'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5921(7)
_cell_length_b                   12.6396(8)
_cell_length_c                   12.8627(8)
_cell_angle_alpha                90.679(5)
_cell_angle_beta                 96.606(5)
_cell_angle_gamma                104.469(5)
_cell_volume                     1654.89(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3642
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      24.2300
_cell_measurement_theta_min      3.4570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -6 -11 0.1658
8 6 11 0.1658
10 -9 -13 0.0807
-10 9 13 0.0807
1 -15 11 0.1016
-1 15 -11 0.1016
-14 8 6 0.0825
14 -8 -6 0.0825

_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.161
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.9655 -5.9895 -11.0168 0.2536 0.9422 0.2230
7.9655 5.9895 11.0168 -0.2536 -0.9422 -0.2230
10.0130 -8.9419 -12.9772 0.1386 0.4542 -0.8810
-10.0130 8.9419 12.9772 -0.1386 -0.4542 0.8810
0.9767 -15.0175 10.9676 -1.0059 0.2410 0.0156
-0.9767 15.0175 -10.9676 1.0059 -0.2410 -0.0156
-13.9927 7.9499 5.9735 0.1231 -0.0192 0.9821
13.9927 -7.9499 -5.9735 -0.1231 0.0192 -0.9821

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.1266
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17501
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         3.332
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  91.00   1.00    2.50    --   20.05  19.00  60.00   85
  2  ω     22.00  87.00   1.00    2.50    --   20.05  57.00 150.00   65
  3  ω     -6.00  46.00   1.00    2.50    --   20.05  77.00   0.00   52
  4  ω      7.00  82.00   1.00    2.50    --   20.05  57.00 -60.00   75
  5  ω    -19.00  59.00   1.00    2.50    --   20.05 -99.00-120.00   78
  6  ω    -82.00   5.00   1.00    2.50    --  -19.97 -77.00  60.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0046169000
_diffrn_orient_matrix_UB_12      0.0374399000
_diffrn_orient_matrix_UB_13      -0.0400381000
_diffrn_orient_matrix_UB_21      -0.0380437000
_diffrn_orient_matrix_UB_22      -0.0435865000
_diffrn_orient_matrix_UB_23      -0.0343179000
_diffrn_orient_matrix_UB_31      -0.0581927000
_diffrn_orient_matrix_UB_32      0.0079573000
_diffrn_orient_matrix_UB_33      0.0175037000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5535
_reflns_number_total             8897
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.011
_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)+(0.0225P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.96627(3) 0.59592(3) 0.36794(3) 0.03440(11) Uani 1 1 d . . . . .
Cl1 Cl 0.92607(14) 0.58737(11) 0.55998(11) 0.0442(4) Uani 1 1 d . . . . .
F16 F 0.2802(2) 0.2369(2) 0.02043(19) 0.0276(6) Uani 1 1 d . . . . .
F15 F 0.0917(2) 0.0452(2) 0.3008(2) 0.0291(6) Uani 1 1 d . . . . .
F5 F 0.3444(3) 0.0222(2) 0.3958(2) 0.0363(7) Uani 1 1 d . . . . .
F19 F 0.7471(2) 0.4809(2) 0.2067(2) 0.0379(7) Uani 1 1 d . . . . .
F6 F 0.5446(2) 0.1168(2) 0.2720(2) 0.0307(6) Uani 1 1 d . . . . .
F11 F 0.2113(2) 0.3913(2) 0.1509(2) 0.0304(7) Uani 1 1 d . . . . .
F1 F 0.3511(2) 0.3964(2) 0.3650(2) 0.0344(7) Uani 1 1 d . . . . .
F20 F 0.5854(2) 0.3563(2) 0.3235(2) 0.0297(6) Uani 1 1 d . . . . .
F14 F -0.1513(2) 0.0665(2) 0.2999(2) 0.0373(7) Uani 1 1 d . . . . .
F18 F 0.6895(3) 0.4761(2) -0.0042(2) 0.0408(8) Uani 1 1 d . . . . .
F10 F 0.1194(2) 0.0382(2) 0.0818(2) 0.0370(7) Uani 1 1 d . . . . .
F13 F -0.2162(2) 0.2499(2) 0.2251(2) 0.0420(8) Uani 1 1 d . . . . .
F12 F -0.0299(3) 0.4098(2) 0.1522(2) 0.0403(8) Uani 1 1 d . . . . .
F17 F 0.4517(3) 0.3535(2) -0.0956(2) 0.0374(7) Uani 1 1 d . . . . .
F7 F 0.5967(3) -0.0474(2) 0.1657(2) 0.0497(9) Uani 1 1 d . . . . .
F9 F 0.1750(3) -0.1206(2) -0.0227(2) 0.0528(9) Uani 1 1 d . . . . .
F4 F 0.3829(3) 0.0497(3) 0.6001(2) 0.0589(9) Uani 1 1 d . . . . .
F2 F 0.3837(3) 0.4207(3) 0.5736(3) 0.0595(10) Uani 1 1 d . . . . .
F8 F 0.4112(3) -0.1694(2) 0.0185(3) 0.0626(10) Uani 1 1 d . . . . .
F3 F 0.4031(3) 0.2488(3) 0.6941(3) 0.0693(11) Uani 1 1 d . . . . .
C28 C 0.1259(4) 0.3056(4) 0.1878(3) 0.0218(10) Uani 1 1 d . . . . .
C30 C 0.3970(4) 0.2968(3) 0.0713(4) 0.0200(10) Uani 1 1 d . . . . .
C29 C 0.4215(4) 0.2909(3) 0.1794(4) 0.0199(10) Uani 1 1 d . . . . .
C33 C 0.6301(4) 0.4179(3) 0.1599(4) 0.0272(11) Uani 1 1 d . . . . .
C17 C 0.3288(4) 0.0845(3) 0.1856(3) 0.0201(9) Uani 1 1 d . . . . .
C11 C 0.3498(4) 0.2087(4) 0.3674(3) 0.0214(10) Uani 1 1 d . . . . .
C34 C 0.5435(4) 0.3543(3) 0.2204(4) 0.0224(10) Uani 1 1 d . . . . .
C32 C 0.6021(4) 0.4168(4) 0.0543(4) 0.0271(11) Uani 1 1 d . . . . .
C27 C 0.0001(4) 0.3173(4) 0.1865(4) 0.0239(10) Uani 1 1 d . . . . .
C23 C 0.1647(4) 0.2153(3) 0.2243(3) 0.0208(10) Uani 1 1 d . . . . .
C26 C -0.0938(4) 0.2379(4) 0.2241(4) 0.0261(11) Uani 1 1 d . . . . .
C16 C 0.3578(4) 0.1247(4) 0.4347(4) 0.0279(11) Uani 1 1 d . . . . .
C3 C 1.0448(5) 0.7886(4) 0.3724(4) 0.0274(11) Uani 1 1 d . . . . .
C24 C 0.0651(4) 0.1371(3) 0.2612(4) 0.0231(10) Uani 1 1 d . . . . .
C2 C 1.1523(4) 0.7375(3) 0.3891(4) 0.0265(11) Uani 1 1 d . . . . .
C4 C 0.9922(5) 0.7701(3) 0.2642(4) 0.0300(12) Uani 1 1 d . . . . .
C25 C -0.0622(4) 0.1457(4) 0.2617(4) 0.0274(11) Uani 1 1 d . . . . .
C12 C 0.3588(4) 0.3081(4) 0.4206(4) 0.0288(11) Uani 1 1 d . . . . .
C18 C 0.4487(4) 0.0563(4) 0.2012(4) 0.0257(11) Uani 1 1 d . . . . .
C19 C 0.4772(5) -0.0272(4) 0.1476(4) 0.0317(12) Uani 1 1 d . . . . .
C22 C 0.2401(4) 0.0200(4) 0.1090(4) 0.0274(11) Uani 1 1 d . . . . .
C31 C 0.4833(4) 0.3557(4) 0.0087(4) 0.0239(10) Uani 1 1 d . . . . .
C15 C 0.3752(5) 0.1356(5) 0.5420(4) 0.0391(13) Uani 1 1 d . . . . .
C5 C 1.0634(5) 0.7087(4) 0.2145(4) 0.0350(13) Uani 1 1 d . . . . .
C7 C 1.2499(5) 0.7519(4) 0.4853(4) 0.0429(14) Uani 1 1 d . . . . .
H7A H 1.204238 0.750223 0.547599 0.064 Uiso 1 1 calc GR . . . .
H7B H 1.314657 0.822393 0.484520 0.064 Uiso 1 1 calc GR . . . .
H7C H 1.294545 0.692711 0.486800 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.3772(5) 0.3229(4) 0.5281(4) 0.0374(13) Uani 1 1 d . . . . .
B01D B 0.3164(5) 0.2004(4) 0.2389(4) 0.0182(10) Uani 1 1 d . . . . .
C8 C 1.0097(5) 0.8590(4) 0.4516(4) 0.0392(13) Uani 1 1 d . . . . .
H8A H 0.927907 0.877701 0.424930 0.059 Uiso 1 1 calc GR . . . .
H8B H 1.080312 0.926181 0.465858 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.997796 0.819745 0.516441 0.059 Uiso 1 1 calc GR . . . .
C1 C 1.1649(5) 0.6897(4) 0.2892(5) 0.0367(13) Uani 1 1 d . . . . .
C21 C 0.2655(5) -0.0635(4) 0.0528(4) 0.0353(13) Uani 1 1 d . . . . .
C14 C 0.3843(5) 0.2355(5) 0.5885(4) 0.0457(15) Uani 1 1 d . . . . .
C9 C 0.8816(5) 0.8118(4) 0.2099(4) 0.0508(16) Uani 1 1 d . . . . .
H9A H 0.814521 0.750558 0.173825 0.076 Uiso 1 1 calc GR . . . .
H9B H 0.915729 0.865054 0.158669 0.076 Uiso 1 1 calc GR . . . .
H9C H 0.842737 0.847017 0.261706 0.076 Uiso 1 1 calc GR . . . .
C20 C 0.3856(6) -0.0875(4) 0.0734(4) 0.0389(14) Uani 1 1 d . . . . .
C10 C 1.0360(7) 0.6701(4) 0.1005(4) 0.0618(19) Uani 1 1 d . . . . .
H10A H 1.104443 0.635517 0.083117 0.093 Uiso 1 1 calc GR . . . .
H10B H 1.035534 0.732737 0.056440 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.950234 0.617025 0.088202 0.093 Uiso 1 1 calc GR . . . .
C6 C 1.2694(5) 0.6349(4) 0.2687(5) 0.0577(18) Uani 1 1 d . . . . .
H6A H 1.296539 0.600336 0.332314 0.087 Uiso 1 1 calc GR . . . .
H6B H 1.345078 0.689311 0.248418 0.087 Uiso 1 1 calc GR . . . .
H6C H 1.235260 0.579157 0.211975 0.087 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 2.5535(14) . ?
Sb1 C3 2.367(4) . ?
Sb1 C2 2.294(4) . ?
Sb1 C4 2.560(5) . ?
Sb1 C5 2.606(5) . ?
Sb1 C1 2.476(5) . ?
F16 C30 1.366(5) . ?
F15 C24 1.354(5) . ?
F5 C16 1.351(5) . ?
F19 C33 1.362(5) . ?
F6 C18 1.351(5) . ?
F11 C28 1.356(5) . ?
F1 C12 1.347(5) . ?
F20 C34 1.348(5) . ?
F14 C25 1.334(5) . ?
F18 C32 1.346(5) . ?
F10 C22 1.364(5) . ?
F13 C26 1.344(5) . ?
F12 C27 1.353(5) . ?
F17 C31 1.343(5) . ?
F7 C19 1.348(5) . ?
F9 C21 1.344(5) . ?
F4 C15 1.338(6) . ?
F2 C13 1.345(5) . ?
F8 C20 1.345(5) . ?
F3 C14 1.353(6) . ?
C28 C27 1.375(6) . ?
C28 C23 1.377(6) . ?
C30 C29 1.392(6) . ?
C30 C31 1.371(6) . ?
C29 C34 1.380(6) . ?
C29 B01D 1.647(6) . ?
C33 C34 1.380(6) . ?
C33 C32 1.356(7) . ?
C17 C18 1.396(6) . ?
C17 C22 1.380(6) . ?
C17 B01D 1.651(6) . ?
C11 C16 1.390(6) . ?
C11 C12 1.400(6) . ?
C11 B01D 1.647(6) . ?
C32 C31 1.363(6) . ?
C27 C26 1.362(6) . ?
C23 C24 1.386(6) . ?
C23 B01D 1.653(6) . ?
C26 C25 1.369(6) . ?
C16 C15 1.372(7) . ?
C3 C2 1.441(6) . ?
C3 C4 1.432(6) . ?
C3 C8 1.484(6) . ?
C24 C25 1.381(6) . ?
C2 C7 1.496(6) . ?
C2 C1 1.447(7) . ?
C4 C5 1.404(7) . ?
C4 C9 1.506(6) . ?
C12 C13 1.377(7) . ?
C18 C19 1.367(6) . ?
C19 C20 1.355(7) . ?
C22 C21 1.369(6) . ?
C15 C14 1.368(7) . ?
C5 C1 1.426(7) . ?
C5 C10 1.511(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C13 C14 1.370(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 C6 1.490(6) . ?
C21 C20 1.378(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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 C4 123.62(11) . . ?
Cl1 Sb1 C5 149.32(11) . . ?
C3 Sb1 Cl1 94.75(12) . . ?
C3 Sb1 C4 33.50(14) . . ?
C3 Sb1 C5 55.05(15) . . ?
C3 Sb1 C1 57.30(16) . . ?
C2 Sb1 Cl1 97.02(13) . . ?
C2 Sb1 C3 35.97(15) . . ?
C2 Sb1 C4 56.68(16) . . ?
C2 Sb1 C5 56.11(16) . . ?
C2 Sb1 C1 35.06(16) . . ?
C4 Sb1 C5 31.52(15) . . ?
C1 Sb1 Cl1 129.56(13) . . ?
C1 Sb1 C4 54.27(16) . . ?
C1 Sb1 C5 32.46(16) . . ?
Sb1 Cl1 Sb1 102.53(4) . 2_766 ?
F11 C28 C27 114.7(4) . . ?
F11 C28 C23 121.7(4) . . ?
C27 C28 C23 123.6(4) . . ?
F16 C30 C29 118.9(4) . . ?
F16 C30 C31 115.7(4) . . ?
C31 C30 C29 125.4(4) . . ?
C30 C29 B01D 118.4(4) . . ?
C34 C29 C30 112.8(4) . . ?
C34 C29 B01D 128.2(4) . . ?
F19 C33 C34 119.5(5) . . ?
C32 C33 F19 119.4(4) . . ?
C32 C33 C34 121.1(4) . . ?
C18 C17 B01D 119.2(4) . . ?
C22 C17 C18 113.3(4) . . ?
C22 C17 B01D 126.3(4) . . ?
C16 C11 C12 112.8(4) . . ?
C16 C11 B01D 128.0(4) . . ?
C12 C11 B01D 118.8(4) . . ?
F20 C34 C29 121.1(4) . . ?
F20 C34 C33 115.9(4) . . ?
C33 C34 C29 123.1(5) . . ?
F18 C32 C33 120.5(4) . . ?
F18 C32 C31 120.7(5) . . ?
C33 C32 C31 118.8(4) . . ?
F12 C27 C28 120.3(4) . . ?
F12 C27 C26 119.4(4) . . ?
C26 C27 C28 120.3(4) . . ?
C28 C23 C24 113.6(4) . . ?
C28 C23 B01D 126.3(4) . . ?
C24 C23 B01D 119.7(4) . . ?
F13 C26 C27 120.5(4) . . ?
F13 C26 C25 120.1(4) . . ?
C27 C26 C25 119.3(4) . . ?
F5 C16 C11 120.2(4) . . ?
F5 C16 C15 114.7(5) . . ?
C15 C16 C11 125.0(5) . . ?
C2 C3 Sb1 69.3(2) . . ?
C2 C3 C8 124.5(4) . . ?
C4 C3 Sb1 80.7(3) . . ?
C4 C3 C2 107.5(4) . . ?
C4 C3 C8 127.5(4) . . ?
C8 C3 Sb1 121.5(3) . . ?
F15 C24 C23 119.2(4) . . ?
F15 C24 C25 116.2(4) . . ?
C25 C24 C23 124.6(4) . . ?
C3 C2 Sb1 74.8(3) . . ?
C3 C2 C7 125.8(4) . . ?
C3 C2 C1 107.2(4) . . ?
C7 C2 Sb1 121.8(3) . . ?
C1 C2 Sb1 79.4(3) . . ?
C1 C2 C7 125.9(4) . . ?
C3 C4 Sb1 65.8(2) . . ?
C3 C4 C9 126.4(5) . . ?
C5 C4 Sb1 76.1(3) . . ?
C5 C4 C3 109.0(4) . . ?
C5 C4 C9 124.6(5) . . ?
C9 C4 Sb1 125.7(3) . . ?
F14 C25 C26 121.1(4) . . ?
F14 C25 C24 120.3(4) . . ?
C26 C25 C24 118.5(4) . . ?
F1 C12 C11 119.2(4) . . ?
F1 C12 C13 116.7(4) . . ?
C13 C12 C11 124.1(5) . . ?
F6 C18 C17 118.3(4) . . ?
F6 C18 C19 117.4(4) . . ?
C19 C18 C17 124.3(5) . . ?
F7 C19 C18 120.6(5) . . ?
F7 C19 C20 119.9(4) . . ?
C20 C19 C18 119.5(4) . . ?
F10 C22 C17 121.0(4) . . ?
F10 C22 C21 114.8(4) . . ?
C21 C22 C17 124.2(4) . . ?
F17 C31 C30 120.8(4) . . ?
F17 C31 C32 120.4(4) . . ?
C32 C31 C30 118.8(5) . . ?
F4 C15 C16 120.5(5) . . ?
F4 C15 C14 120.7(5) . . ?
C14 C15 C16 118.8(5) . . ?
C4 C5 Sb1 72.4(3) . . ?
C4 C5 C1 108.6(4) . . ?
C4 C5 C10 125.1(5) . . ?
C1 C5 Sb1 68.7(3) . . ?
C1 C5 C10 126.3(5) . . ?
C10 C5 Sb1 124.8(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F2 C13 C12 120.7(5) . . ?
F2 C13 C14 120.2(5) . . ?
C14 C13 C12 119.2(5) . . ?
C29 B01D C17 101.4(3) . . ?
C29 B01D C23 114.7(4) . . ?
C17 B01D C23 113.3(4) . . ?
C11 B01D C29 113.5(4) . . ?
C11 B01D C17 113.5(4) . . ?
C11 B01D C23 101.1(3) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C1 Sb1 65.6(3) . . ?
C2 C1 C6 125.4(5) . . ?
C5 C1 Sb1 78.8(3) . . ?
C5 C1 C2 107.8(4) . . ?
C5 C1 C6 126.8(5) . . ?
C6 C1 Sb1 122.8(3) . . ?
F9 C21 C22 120.5(5) . . ?
F9 C21 C20 120.1(4) . . ?
C22 C21 C20 119.4(5) . . ?
F3 C14 C15 120.0(6) . . ?
F3 C14 C13 119.9(5) . . ?
C15 C14 C13 120.0(5) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F8 C20 C19 120.8(5) . . ?
F8 C20 C21 119.7(5) . . ?
C19 C20 C21 119.4(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_olex2_date_sample_data_collection 2019-02-04
_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 1.089
_oxdiff_exptl_absorpt_empirical_full_min 0.887
####################################################################### 
# 
# 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_Compound1a
_database_code_depnum_ccdc_archive 'CCDC 1967955'
loop_
_audit_author_name
_audit_author_address
'Omar Coughlin'
;Nottingham Trent University
United Kingdom
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
sophie.benjamin@ntu.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 Sb, C F3 O3 S'
_chemical_formula_sum            'C21 H30 F3 O3 S Sb'
_chemical_formula_weight         541.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21Sb1F3S1O3H30
_chemical_oxdiff_usercomment     'Orange/yellow block'
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'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.1165(3)
_cell_length_b                   15.8699(3)
_cell_length_c                   16.6561(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4524.42(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9139
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      30.0230
_cell_measurement_theta_min      3.7260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-15 11 15 0.1082
19 7 13 0.1069
-19 -7 -13 0.1069
0 18 -14 0.0738
15 -11 -15 0.1082
0 -18 14 0.0738

_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.148
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-15.0194 11.0133 14.9935 0.2448 0.9876 -0.0393
18.9833 7.0146 13.0040 0.9839 -0.2213 0.0848
-18.9833 -7.0146 -13.0040 -0.9839 0.2213 -0.0848
-0.0004 18.0045 -14.0054 0.0010 -0.0250 -1.0014
15.0194 -11.0133 -14.9935 -0.2448 -0.9876 0.0393
0.0004 -18.0045 14.0054 -0.0010 0.0250 1.0014

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45019
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.926
_diffrn_reflns_theta_min         3.413
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  37.00   1.00   20.00    --   20.05 -57.00-120.00   84
  2  φ    244.00 358.00   1.00   20.00 -14.89  20.05   0.00    --   114
  3  ω    -37.00 -12.00   1.00   20.00    --  -19.89  57.00  90.00   25
  4  ω      3.00  87.00   1.00   20.00    --   20.05  57.00  60.00   84
  5  ω     -9.00  91.00   1.00   20.00    --   20.05  19.00   0.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0257604000
_diffrn_orient_matrix_UB_12      0.0208937000
_diffrn_orient_matrix_UB_13      0.0267846000
_diffrn_orient_matrix_UB_21      -0.0324330000
_diffrn_orient_matrix_UB_22      0.0156419000
_diffrn_orient_matrix_UB_23      0.0218922000
_diffrn_orient_matrix_UB_31      0.0008388000
_diffrn_orient_matrix_UB_32      -0.0362748000
_diffrn_orient_matrix_UB_33      0.0248674000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                8678
_reflns_number_total             12853
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Flack x determined using 2920 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         12853
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.018
_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)+(0.0150P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0807
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(4)
 0.50(4)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3.a Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C16(H16A,H16B,H16C), C8(H8A,H8B,
 H8C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C20(H20A,H20B,H20C), C39(H39A,
 H39B,H39C), C36(H36A,H36B,H36C), C29(H29A,H29B,H29C), C9(H9A,H9B,H9C), C6(H6A,
 H6B,H6C), C26(H26A,H26B,H26C), C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C19(H19A,
 H19B,H19C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C30(H30A,H30B,H30C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.75628(4) 0.00461(2) 0.56012(2) 0.01844(17) Uani 1 1 d . . . . .
Sb2 Sb 0.50866(4) 0.49835(2) 0.19125(2) 0.01967(18) Uani 1 1 d . . . . .
S2 S 0.79544(12) 0.54552(12) 0.3356(2) 0.0344(5) Uani 1 1 d . . . . .
S1 S 0.94582(11) 0.03260(12) 0.91276(19) 0.0291(4) Uani 1 1 d . . . . .
C14 C 0.7125(4) -0.1547(4) 0.5250(5) 0.0181(18) Uani 1 1 d . . . . .
O6 O 0.7763(5) 0.5025(3) 0.2614(6) 0.049(2) Uani 1 1 d . . . . .
C35 C 0.5070(5) 0.6212(6) 0.1023(7) 0.021(2) Uani 1 1 d . . . . .
F6 F 0.6520(4) 0.5078(3) 0.3792(5) 0.0512(19) Uani 1 1 d . . . . .
C28 C 0.4791(5) 0.3982(5) 0.0078(6) 0.031(2) Uani 1 1 d . . . . .
H28A H 0.433443 0.435457 0.005746 0.047 Uiso 1 1 calc GR . . . .
H28B H 0.466225 0.344249 -0.017589 0.047 Uiso 1 1 calc GR . . . .
H28C H 0.522742 0.424513 -0.020741 0.047 Uiso 1 1 calc GR . . . .
C25 C 0.5752(5) 0.3452(4) 0.2036(5) 0.0227(19) Uani 1 1 d . . . . .
C13 C 0.7940(4) -0.1551(4) 0.5189(5) 0.0182(17) Uani 1 1 d . . . . .
F4 F 0.7387(3) 0.4172(3) 0.4160(4) 0.0486(13) Uani 1 1 d . . . . .
C15 C 0.6924(5) -0.1309(5) 0.6041(6) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.8241(5) 0.1258(4) 0.6286(6) 0.022(2) Uani 1 1 d . . . . .
C38 C 0.4024(4) 0.6737(4) 0.2950(5) 0.032(2) Uani 1 1 d . . . . .
H38A H 0.348775 0.676923 0.274624 0.048 Uiso 1 1 calc GR . . . .
H38B H 0.416822 0.727744 0.319313 0.048 Uiso 1 1 calc GR . . . .
H38C H 0.405860 0.629057 0.335537 0.048 Uiso 1 1 calc GR . . . .
F2 F 1.0896(4) -0.0132(3) 0.8797(5) 0.0463(18) Uani 1 1 d . . . . .
C22 C 0.4505(5) 0.3549(4) 0.1549(6) 0.0183(19) Uani 1 1 d . . . . .
C16 C 0.7701(5) -0.1093(5) 0.7375(6) 0.035(2) Uani 1 1 d . . . . .
H16A H 0.817628 -0.077931 0.750807 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.772698 -0.165657 0.761441 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.724446 -0.079336 0.758563 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.7632(5) -0.1171(6) 0.6491(8) 0.024(2) Uani 1 1 d . . . . .
C8 C 0.8917(5) 0.1781(5) 0.4998(5) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.912938 0.232828 0.516071 0.057 Uiso 1 1 calc GR . . . .
H8B H 0.877679 0.179815 0.442809 0.057 Uiso 1 1 calc GR . . . .
H8C H 0.931177 0.134239 0.508561 0.057 Uiso 1 1 calc GR . . . .
O3 O 0.8727(4) 0.0121(3) 0.8746(5) 0.0384(16) Uani 1 1 d . . . . .
C32 C 0.5393(5) 0.6612(4) 0.2305(5) 0.0222(19) Uani 1 1 d . . . . .
C27 C 0.3637(4) 0.3464(4) 0.1449(6) 0.031(2) Uani 1 1 d . . . . .
H27A H 0.340642 0.326491 0.195303 0.046 Uiso 1 1 calc GR . . . .
H27B H 0.352550 0.305853 0.102056 0.046 Uiso 1 1 calc GR . . . .
H27C H 0.341336 0.401289 0.130867 0.046 Uiso 1 1 calc GR . . . .
C31 C 0.5703(5) 0.6393(4) 0.1551(6) 0.021(2) Uani 1 1 d . . . . .
F5 F 0.7292(4) 0.5358(4) 0.4771(4) 0.0603(17) Uani 1 1 d . . . . .
F1 F 1.0028(3) -0.1053(3) 0.8470(3) 0.0456(13) Uani 1 1 d . . . . .
F3 F 1.0183(4) 0.0055(3) 0.7753(4) 0.060(2) Uani 1 1 d . . . . .
C37 C 0.5863(5) 0.6907(4) 0.3016(5) 0.0331(19) Uani 1 1 d . . . . .
H37A H 0.640144 0.670336 0.296562 0.050 Uiso 1 1 calc GR . . . .
H37B H 0.563159 0.668615 0.351060 0.050 Uiso 1 1 calc GR . . . .
H37C H 0.586276 0.752458 0.303254 0.050 Uiso 1 1 calc GR . . . .
C21 C 0.4954(5) 0.3302(4) 0.2221(6) 0.024(2) Uani 1 1 d . . . . .
C1 C 0.7461(5) 0.1207(5) 0.6572(8) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.6947(5) 0.1498(5) 0.5942(6) 0.021(2) Uani 1 1 d . . . . .
O4 O 0.8694(4) 0.5233(3) 0.3722(6) 0.064(2) Uani 1 1 d . . . . .
C20 C 0.6107(5) -0.1257(5) 0.6377(6) 0.035(2) Uani 1 1 d . . . . .
H20A H 0.612848 -0.104803 0.693064 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.586844 -0.181828 0.637103 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.579425 -0.087149 0.604922 0.053 Uiso 1 1 calc GR . . . .
C34 C 0.4368(5) 0.6287(4) 0.1480(6) 0.022(2) Uani 1 1 d . . . . .
C39 C 0.3547(5) 0.6196(5) 0.1159(6) 0.037(2) Uani 1 1 d . . . . .
H39A H 0.353662 0.575585 0.074596 0.055 Uiso 1 1 calc GR . . . .
H39B H 0.337672 0.673159 0.092439 0.055 Uiso 1 1 calc GR . . . .
H39C H 0.319372 0.603997 0.159784 0.055 Uiso 1 1 calc GR . . . .
C36 C 0.6558(5) 0.6433(4) 0.1316(6) 0.039(2) Uani 1 1 d . . . . .
H36A H 0.687811 0.619758 0.174915 0.058 Uiso 1 1 calc GR . . . .
H36B H 0.670837 0.702055 0.122200 0.058 Uiso 1 1 calc GR . . . .
H36C H 0.664106 0.610566 0.082387 0.058 Uiso 1 1 calc GR . . . .
C33 C 0.4574(4) 0.6542(4) 0.2267(5) 0.0210(18) Uani 1 1 d . . . . .
C29 C 0.6541(4) 0.3981(5) 0.0790(5) 0.040(2) Uani 1 1 d . . . . .
H29A H 0.640463 0.427391 0.029121 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.681509 0.345576 0.066211 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.688047 0.434190 0.111574 0.060 Uiso 1 1 calc GR . . . .
C9 C 0.7137(5) 0.2077(4) 0.4488(5) 0.035(2) Uani 1 1 d . . . . .
H9A H 0.701683 0.160970 0.412332 0.052 Uiso 1 1 calc GR . . . .
H9B H 0.753958 0.243560 0.424715 0.052 Uiso 1 1 calc GR . . . .
H9C H 0.666323 0.241005 0.458112 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.7195(5) 0.1042(5) 0.7415(6) 0.034(2) Uani 1 1 d . . . . .
H6A H 0.671007 0.071343 0.740383 0.051 Uiso 1 1 calc GR . . . .
H6B H 0.710175 0.157882 0.768889 0.051 Uiso 1 1 calc GR . . . .
H6C H 0.759874 0.072480 0.770221 0.051 Uiso 1 1 calc GR . . . .
C41 C 1.0162(6) -0.0227(6) 0.8508(7) 0.031(2) Uani 1 1 d . . . . .
C26 C 0.4671(5) 0.2938(4) 0.2994(5) 0.037(2) Uani 1 1 d . . . . .
H26A H 0.476202 0.232785 0.299555 0.055 Uiso 1 1 calc GR . . . .
H26B H 0.411072 0.304888 0.305233 0.055 Uiso 1 1 calc GR . . . .
H26C H 0.495455 0.319664 0.344139 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.8270(5) -0.1311(5) 0.5942(6) 0.023(2) Uani 1 1 d . . . . .
C42 C 0.7242(7) 0.4996(4) 0.4054(8) 0.035(3) Uani 1 1 d . . . . .
C7 C 0.8968(4) 0.1090(4) 0.6754(5) 0.036(2) Uani 1 1 d . . . . .
H7A H 0.884032 0.075636 0.723081 0.054 Uiso 1 1 calc GR . . . .
H7B H 0.920341 0.162598 0.691873 0.054 Uiso 1 1 calc GR . . . .
H7C H 0.933924 0.077759 0.641848 0.054 Uiso 1 1 calc GR . . . .
O2 O 0.9698(3) 0.1188(3) 0.9066(4) 0.0407(15) Uani 1 1 d . . . . .
C4 C 0.7431(5) 0.1729(4) 0.5279(6) 0.0211(18) Uani 1 1 d . . . . .
O1 O 0.9569(5) -0.0055(3) 0.9897(6) 0.0394(19) Uani 1 1 d . . . . .
C17 C 0.9114(4) -0.1294(4) 0.6151(5) 0.032(2) Uani 1 1 d . . . . .
H17A H 0.940932 -0.103727 0.570982 0.048 Uiso 1 1 calc GR . . . .
H17B H 0.929959 -0.187140 0.623784 0.048 Uiso 1 1 calc GR . . . .
H17C H 0.919033 -0.096382 0.664128 0.048 Uiso 1 1 calc GR . . . .
C19 C 0.6576(5) -0.1807(4) 0.4595(5) 0.031(2) Uani 1 1 d . . . . .
H19A H 0.669918 -0.149519 0.410361 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.603742 -0.168395 0.475809 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.663078 -0.241292 0.449554 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.6072(4) 0.1569(5) 0.6021(5) 0.030(2) Uani 1 1 d . . . . .
H10A H 0.584703 0.173090 0.550211 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.594399 0.199801 0.642323 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.585631 0.102485 0.618805 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.5017(5) 0.3834(6) 0.0941(7) 0.020(2) Uani 1 1 d . . . . .
C18 C 0.8391(5) -0.1798(5) 0.4451(5) 0.037(2) Uani 1 1 d . . . . .
H18A H 0.824585 -0.237182 0.429183 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.895217 -0.177719 0.456626 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.826910 -0.140714 0.401299 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.6443(5) 0.3275(4) 0.2567(6) 0.045(3) Uani 1 1 d . . . . .
H30A H 0.626271 0.317510 0.311689 0.068 Uiso 1 1 calc GR . . . .
H30B H 0.679721 0.375990 0.255923 0.068 Uiso 1 1 calc GR . . . .
H30C H 0.671863 0.277495 0.236971 0.068 Uiso 1 1 calc GR . . . .
C3 C 0.8204(4) 0.1586(4) 0.5489(6) 0.024(2) Uani 1 1 d . . . . .
O5 O 0.7762(3) 0.6336(3) 0.3376(4) 0.0405(15) Uani 1 1 d . . . . .
C40 C 0.5113(6) 0.6145(6) 0.0115(6) 0.044(3) Uani 1 1 d . . . . .
H40A H 0.557963 0.582504 -0.003724 0.066 Uiso 1 1 calc GR . . . .
H40B H 0.514081 0.671140 -0.011846 0.066 Uiso 1 1 calc GR . . . .
H40C H 0.464630 0.585627 -0.008565 0.066 Uiso 1 1 calc GR . . . .
C24 C 0.5803(5) 0.3782(5) 0.1254(6) 0.028(2) Uani 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 C15 2.521(8) . ?
Sb1 C2 2.520(8) . ?
Sb1 C11 2.437(11) . ?
Sb1 C1 2.458(10) . ?
Sb1 C5 2.597(7) . ?
Sb1 C12 2.535(8) . ?
Sb2 C35 2.449(10) . ?
Sb2 C22 2.557(8) . ?
Sb2 C31 2.546(7) . ?
Sb2 C34 2.513(8) . ?
Sb2 C23 2.442(10) . ?
Sb2 C24 2.518(8) . ?
S2 O6 1.449(9) . ?
S2 O4 1.449(7) . ?
S2 C42 1.837(12) . ?
S2 O5 1.436(4) . ?
S1 O3 1.441(7) . ?
S1 C41 1.812(11) . ?
S1 O2 1.432(5) . ?
S1 O1 1.430(9) . ?
C14 C13 1.400(10) . ?
C14 C15 1.413(12) . ?
C14 C19 1.498(10) . ?
C35 C31 1.423(12) . ?
C35 C34 1.428(12) . ?
C35 C40 1.519(14) . ?
F6 C42 1.316(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C23 1.506(14) . ?
C25 C21 1.421(10) . ?
C25 C30 1.503(10) . ?
C25 C24 1.406(11) . ?
C13 C12 1.428(10) . ?
C13 C18 1.504(9) . ?
F4 C42 1.343(8) . ?
C15 C11 1.441(14) . ?
C15 C20 1.509(11) . ?
C2 C1 1.421(11) . ?
C2 C7 1.492(10) . ?
C2 C3 1.427(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C33 1.508(10) . ?
F2 C41 1.354(11) . ?
C22 C27 1.500(11) . ?
C22 C21 1.413(12) . ?
C22 C23 1.414(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C11 1.482(14) . ?
C11 C12 1.441(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C3 1.502(10) . ?
C32 C31 1.408(11) . ?
C32 C37 1.507(10) . ?
C32 C33 1.407(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C36 1.517(10) . ?
F5 C42 1.328(13) . ?
F1 C41 1.333(9) . ?
F3 C41 1.336(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C21 C26 1.492(12) . ?
C1 C5 1.445(14) . ?
C1 C6 1.498(14) . ?
C5 C4 1.428(12) . ?
C5 C10 1.508(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C34 C39 1.511(11) . ?
C34 C33 1.417(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C24 1.514(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C4 1.515(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C12 C17 1.486(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C4 C3 1.387(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C23 C24 1.446(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C15 Sb1 C5 121.2(3) . . ?
C15 Sb1 C12 54.4(3) . . ?
C2 Sb1 C15 136.0(3) . . ?
C2 Sb1 C5 53.9(3) . . ?
C2 Sb1 C12 109.1(3) . . ?
C11 Sb1 C15 33.8(3) . . ?
C11 Sb1 C2 107.9(3) . . ?
C11 Sb1 C1 101.4(5) . . ?
C11 Sb1 C5 126.2(4) . . ?
C11 Sb1 C12 33.6(3) . . ?
C1 Sb1 C15 114.7(4) . . ?
C1 Sb1 C2 33.1(3) . . ?
C1 Sb1 C5 33.1(3) . . ?
C1 Sb1 C12 121.6(4) . . ?
C12 Sb1 C5 154.0(3) . . ?
C35 Sb2 C22 124.1(3) . . ?
C35 Sb2 C31 33.0(3) . . ?
C35 Sb2 C34 33.4(3) . . ?
C35 Sb2 C24 110.2(3) . . ?
C31 Sb2 C22 152.6(3) . . ?
C34 Sb2 C22 118.3(3) . . ?
C34 Sb2 C31 53.9(3) . . ?
C34 Sb2 C24 137.5(3) . . ?
C23 Sb2 C35 101.2(5) . . ?
C23 Sb2 C22 32.8(3) . . ?
C23 Sb2 C31 121.3(3) . . ?
C23 Sb2 C34 113.7(3) . . ?
C23 Sb2 C24 33.8(3) . . ?
C24 Sb2 C22 54.0(3) . . ?
C24 Sb2 C31 111.1(3) . . ?
O6 S2 O4 116.3(5) . . ?
O6 S2 C42 101.7(5) . . ?
O4 S2 C42 102.5(5) . . ?
O5 S2 O6 115.3(4) . . ?
O5 S2 O4 115.3(4) . . ?
O5 S2 C42 102.6(4) . . ?
O3 S1 C41 102.5(4) . . ?
O2 S1 O3 115.6(3) . . ?
O2 S1 C41 103.4(4) . . ?
O1 S1 O3 114.5(5) . . ?
O1 S1 C41 102.6(5) . . ?
O1 S1 O2 115.5(4) . . ?
C13 C14 C15 108.1(7) . . ?
C13 C14 C19 124.9(7) . . ?
C15 C14 C19 126.9(8) . . ?
C31 C35 Sb2 77.2(5) . . ?
C31 C35 C34 107.2(9) . . ?
C31 C35 C40 126.3(9) . . ?
C34 C35 Sb2 75.8(5) . . ?
C34 C35 C40 125.3(9) . . ?
C40 C35 Sb2 123.1(8) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
C21 C25 C30 126.7(8) . . ?
C24 C25 C21 108.9(7) . . ?
C24 C25 C30 124.4(8) . . ?
C14 C13 C12 109.2(7) . . ?
C14 C13 C18 124.9(7) . . ?
C12 C13 C18 125.8(7) . . ?
C14 C15 Sb1 81.5(5) . . ?
C14 C15 C11 108.7(8) . . ?
C14 C15 C20 125.9(8) . . ?
C11 C15 Sb1 69.9(5) . . ?
C11 C15 C20 125.3(9) . . ?
C20 C15 Sb1 117.6(5) . . ?
C1 C2 Sb1 71.0(5) . . ?
C1 C2 C7 126.8(9) . . ?
C1 C2 C3 106.9(8) . . ?
C7 C2 Sb1 118.9(5) . . ?
C3 C2 Sb1 80.6(5) . . ?
C3 C2 C7 126.0(8) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
C27 C22 Sb2 119.5(5) . . ?
C21 C22 Sb2 81.3(5) . . ?
C21 C22 C27 126.9(8) . . ?
C21 C22 C23 108.6(8) . . ?
C23 C22 Sb2 69.2(5) . . ?
C23 C22 C27 124.3(8) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
C15 C11 Sb1 76.3(6) . . ?
C15 C11 C16 126.6(9) . . ?
C15 C11 C12 106.5(10) . . ?
C16 C11 Sb1 122.9(7) . . ?
C12 C11 Sb1 76.9(6) . . ?
C12 C11 C16 125.6(9) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
C31 C32 C37 125.2(8) . . ?
C31 C32 C33 108.5(7) . . ?
C33 C32 C37 126.3(8) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C35 C31 Sb2 69.7(5) . . ?
C35 C31 C36 125.7(8) . . ?
C32 C31 Sb2 81.3(5) . . ?
C32 C31 C35 108.3(8) . . ?
C32 C31 C36 125.8(8) . . ?
C36 C31 Sb2 119.8(5) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C21 C26 124.3(8) . . ?
C22 C21 C25 107.7(8) . . ?
C22 C21 C26 127.9(8) . . ?
C2 C1 Sb1 75.8(6) . . ?
C2 C1 C5 108.1(9) . . ?
C2 C1 C6 127.6(9) . . ?
C5 C1 Sb1 78.8(6) . . ?
C5 C1 C6 123.5(8) . . ?
C6 C1 Sb1 120.4(7) . . ?
C1 C5 Sb1 68.2(5) . . ?
C1 C5 C10 124.4(8) . . ?
C4 C5 Sb1 79.8(4) . . ?
C4 C5 C1 106.9(8) . . ?
C4 C5 C10 128.6(8) . . ?
C10 C5 Sb1 119.2(5) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C35 C34 Sb2 70.8(5) . . ?
C35 C34 C39 125.9(9) . . ?
C39 C34 Sb2 118.5(5) . . ?
C33 C34 Sb2 81.3(5) . . ?
C33 C34 C35 107.9(8) . . ?
C33 C34 C39 125.9(8) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C33 C38 124.9(7) . . ?
C32 C33 C34 108.1(7) . . ?
C34 C33 C38 127.0(8) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F2 C41 S1 111.2(8) . . ?
F1 C41 S1 112.9(7) . . ?
F1 C41 F2 106.6(8) . . ?
F1 C41 F3 106.8(9) . . ?
F3 C41 S1 113.1(7) . . ?
F3 C41 F2 105.8(9) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C12 Sb1 80.8(5) . . ?
C13 C12 C11 107.4(7) . . ?
C13 C12 C17 126.5(8) . . ?
C11 C12 Sb1 69.4(5) . . ?
C11 C12 C17 125.9(9) . . ?
C17 C12 Sb1 120.1(5) . . ?
F6 C42 S2 111.9(9) . . ?
F6 C42 F4 108.2(7) . . ?
F6 C42 F5 108.5(10) . . ?
F4 C42 S2 110.3(7) . . ?
F5 C42 S2 110.8(7) . . ?
F5 C42 F4 106.9(10) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C4 C9 125.0(8) . . ?
C3 C4 C5 108.4(8) . . ?
C3 C4 C9 126.6(8) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C28 C23 Sb2 121.9(7) . . ?
C22 C23 Sb2 78.1(5) . . ?
C22 C23 C28 125.0(8) . . ?
C22 C23 C24 107.5(9) . . ?
C24 C23 Sb2 75.9(5) . . ?
C24 C23 C28 126.4(9) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C3 C8 123.0(8) . . ?
C4 C3 C2 109.7(7) . . ?
C4 C3 C8 127.2(8) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C25 C24 Sb2 81.3(5) . . ?
C25 C24 C29 127.0(8) . . ?
C25 C24 C23 107.3(8) . . ?
C29 C24 Sb2 118.1(5) . . ?
C23 C24 Sb2 70.2(5) . . ?
C23 C24 C29 125.4(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
Sb1 C15 C11 C16 121.0(11) . . . . ?
Sb1 C15 C11 C12 -71.6(6) . . . . ?
Sb1 C2 C1 C5 -72.9(6) . . . . ?
Sb1 C2 C1 C6 117.7(10) . . . . ?
Sb1 C2 C3 C8 -116.9(7) . . . . ?
Sb1 C2 C3 C4 66.3(6) . . . . ?
Sb1 C11 C12 C13 -72.8(6) . . . . ?
Sb1 C11 C12 C17 113.0(8) . . . . ?
Sb1 C1 C5 C4 -71.3(6) . . . . ?
Sb1 C1 C5 C10 111.3(7) . . . . ?
Sb1 C5 C4 C9 117.2(7) . . . . ?
Sb1 C5 C4 C3 -63.1(5) . . . . ?
Sb2 C35 C31 C32 -73.1(6) . . . . ?
Sb2 C35 C31 C36 112.8(8) . . . . ?
Sb2 C35 C34 C39 -111.9(7) . . . . ?
Sb2 C35 C34 C33 73.7(6) . . . . ?
Sb2 C22 C21 C25 -63.1(5) . . . . ?
Sb2 C22 C21 C26 117.5(8) . . . . ?
Sb2 C22 C23 C28 -120.7(10) . . . . ?
Sb2 C22 C23 C24 70.9(6) . . . . ?
Sb2 C34 C33 C38 -116.3(7) . . . . ?
Sb2 C34 C33 C32 65.6(5) . . . . ?
Sb2 C23 C24 C25 73.8(6) . . . . ?
Sb2 C23 C24 C29 -111.0(8) . . . . ?
C14 C13 C12 Sb1 -63.8(5) . . . . ?
C14 C13 C12 C11 1.2(9) . . . . ?
C14 C13 C12 C17 175.3(7) . . . . ?
C14 C15 C11 Sb1 73.1(6) . . . . ?
C14 C15 C11 C16 -165.9(9) . . . . ?
C14 C15 C11 C12 1.5(10) . . . . ?
O6 S2 C42 F6 -54.7(7) . . . . ?
O6 S2 C42 F4 65.9(9) . . . . ?
O6 S2 C42 F5 -175.9(7) . . . . ?
C35 C34 C33 C38 177.2(7) . . . . ?
C35 C34 C33 C32 -0.9(9) . . . . ?
C28 C23 C24 Sb2 119.4(10) . . . . ?
C28 C23 C24 C25 -166.8(9) . . . . ?
C28 C23 C24 C29 8.4(15) . . . . ?
C13 C14 C15 Sb1 64.5(5) . . . . ?
C13 C14 C15 C11 -0.8(9) . . . . ?
C13 C14 C15 C20 -177.4(7) . . . . ?
C15 C14 C13 C12 -0.2(8) . . . . ?
C15 C14 C13 C18 177.9(7) . . . . ?
C15 C11 C12 Sb1 71.2(7) . . . . ?
C15 C11 C12 C13 -1.6(10) . . . . ?
C15 C11 C12 C17 -175.8(7) . . . . ?
C2 C1 C5 Sb1 70.9(6) . . . . ?
C2 C1 C5 C4 -0.4(10) . . . . ?
C2 C1 C5 C10 -177.8(7) . . . . ?
C22 C23 C24 Sb2 -72.4(6) . . . . ?
C22 C23 C24 C25 1.3(10) . . . . ?
C22 C23 C24 C29 176.6(7) . . . . ?
C16 C11 C12 Sb1 -121.2(10) . . . . ?
C16 C11 C12 C13 165.9(9) . . . . ?
C16 C11 C12 C17 -8.2(15) . . . . ?
O3 S1 C41 F2 -177.7(7) . . . . ?
O3 S1 C41 F1 -58.0(8) . . . . ?
O3 S1 C41 F3 63.4(8) . . . . ?
C27 C22 C21 C25 176.4(7) . . . . ?
C27 C22 C21 C26 -3.0(13) . . . . ?
C27 C22 C23 Sb2 112.2(7) . . . . ?
C27 C22 C23 C28 -8.5(14) . . . . ?
C27 C22 C23 C24 -176.9(7) . . . . ?
C31 C35 C34 Sb2 -71.5(6) . . . . ?
C31 C35 C34 C39 176.6(7) . . . . ?
C31 C35 C34 C33 2.1(10) . . . . ?
C31 C32 C33 C38 -178.9(7) . . . . ?
C31 C32 C33 C34 -0.7(8) . . . . ?
C37 C32 C31 Sb2 119.4(7) . . . . ?
C37 C32 C31 C35 -175.4(7) . . . . ?
C37 C32 C31 C36 -1.3(12) . . . . ?
C37 C32 C33 C38 -1.4(11) . . . . ?
C37 C32 C33 C34 176.8(7) . . . . ?
C21 C25 C24 Sb2 65.5(5) . . . . ?
C21 C25 C24 C29 -175.6(7) . . . . ?
C21 C25 C24 C23 -0.5(9) . . . . ?
C21 C22 C23 Sb2 -72.6(6) . . . . ?
C21 C22 C23 C28 166.7(8) . . . . ?
C21 C22 C23 C24 -1.7(10) . . . . ?
C1 C2 C3 C8 176.3(7) . . . . ?
C1 C2 C3 C4 -0.4(9) . . . . ?
C1 C5 C4 C9 -179.5(7) . . . . ?
C1 C5 C4 C3 0.2(9) . . . . ?
C5 C4 C3 C2 0.1(9) . . . . ?
C5 C4 C3 C8 -176.4(7) . . . . ?
O4 S2 C42 F6 -175.3(6) . . . . ?
O4 S2 C42 F4 -54.7(9) . . . . ?
O4 S2 C42 F5 63.4(8) . . . . ?
C20 C15 C11 Sb1 -110.3(8) . . . . ?
C20 C15 C11 C16 10.7(15) . . . . ?
C20 C15 C11 C12 178.1(7) . . . . ?
C34 C35 C31 Sb2 70.5(6) . . . . ?
C34 C35 C31 C32 -2.6(10) . . . . ?
C34 C35 C31 C36 -176.7(7) . . . . ?
C39 C34 C33 C38 2.8(12) . . . . ?
C39 C34 C33 C32 -175.4(7) . . . . ?
C33 C32 C31 Sb2 -63.2(5) . . . . ?
C33 C32 C31 C35 2.0(9) . . . . ?
C33 C32 C31 C36 176.2(7) . . . . ?
C9 C4 C3 C2 179.8(7) . . . . ?
C9 C4 C3 C8 3.3(12) . . . . ?
C6 C1 C5 Sb1 -119.2(9) . . . . ?
C6 C1 C5 C4 169.5(8) . . . . ?
C6 C1 C5 C10 -7.9(14) . . . . ?
C7 C2 C1 Sb1 -112.5(8) . . . . ?
C7 C2 C1 C5 174.6(7) . . . . ?
C7 C2 C1 C6 5.2(15) . . . . ?
C7 C2 C3 C8 2.1(12) . . . . ?
C7 C2 C3 C4 -174.6(7) . . . . ?
O2 S1 C41 F2 61.7(7) . . . . ?
O2 S1 C41 F1 -178.5(6) . . . . ?
O2 S1 C41 F3 -57.1(8) . . . . ?
O1 S1 C41 F2 -58.7(7) . . . . ?
O1 S1 C41 F1 61.0(8) . . . . ?
O1 S1 C41 F3 -177.5(8) . . . . ?
C19 C14 C13 C12 -176.7(7) . . . . ?
C19 C14 C13 C18 1.4(11) . . . . ?
C19 C14 C15 Sb1 -119.1(7) . . . . ?
C19 C14 C15 C11 175.6(7) . . . . ?
C19 C14 C15 C20 -1.0(12) . . . . ?
C10 C5 C4 C9 -2.2(12) . . . . ?
C10 C5 C4 C3 177.4(8) . . . . ?
C23 C22 C21 C25 1.4(9) . . . . ?
C23 C22 C21 C26 -178.1(7) . . . . ?
C18 C13 C12 Sb1 118.1(7) . . . . ?
C18 C13 C12 C11 -176.9(7) . . . . ?
C18 C13 C12 C17 -2.8(12) . . . . ?
C30 C25 C21 C22 -179.3(7) . . . . ?
C30 C25 C21 C26 0.2(12) . . . . ?
C30 C25 C24 Sb2 -115.7(7) . . . . ?
C30 C25 C24 C29 3.1(13) . . . . ?
C30 C25 C24 C23 178.3(7) . . . . ?
C3 C2 C1 Sb1 73.4(6) . . . . ?
C3 C2 C1 C5 0.5(10) . . . . ?
C3 C2 C1 C6 -168.9(9) . . . . ?
O5 S2 C42 F6 64.9(7) . . . . ?
O5 S2 C42 F4 -174.6(7) . . . . ?
O5 S2 C42 F5 -56.4(8) . . . . ?
C40 C35 C31 Sb2 -121.9(11) . . . . ?
C40 C35 C31 C32 165.1(9) . . . . ?
C40 C35 C31 C36 -9.1(16) . . . . ?
C40 C35 C34 Sb2 120.7(11) . . . . ?
C40 C35 C34 C39 8.8(16) . . . . ?
C40 C35 C34 C33 -165.7(9) . . . . ?
C24 C25 C21 C22 -0.5(9) . . . . ?
C24 C25 C21 C26 178.9(7) . . . . ?

_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 1.135
_oxdiff_exptl_absorpt_empirical_full_min 0.887
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(4)
2 0.50(4)

####################################################################### 
# 
# 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_Compound2_4
_database_code_depnum_ccdc_archive 'CCDC 1967958'
loop_
_audit_author_name
_audit_author_address
'Omar Coughlin'
;Nottingham Trent University
United Kingdom
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
sophie.benjamin@ntu.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H15 Cl0.4 F0.6 Sb, B C24 F20'
_chemical_formula_sum            'C34 H15 B Cl0.40 F20.60 Sb'
_chemical_formula_weight         961.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         SbC34B1F21H15
_chemical_oxdiff_usercomment     'light yellow block'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6582(3)
_cell_length_b                   12.6174(4)
_cell_length_c                   12.8229(3)
_cell_angle_alpha                90.784(2)
_cell_angle_beta                 95.717(2)
_cell_angle_gamma                105.278(3)
_cell_volume                     1653.76(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9248
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      25.9110
_cell_measurement_theta_min      3.4660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             934
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 -9 -8 0.0510
-13 9 8 0.0510
-9 -5 -11 0.0568
9 5 11 0.0568
10 -10 10 0.0662
-10 10 -10 0.0662
-12 -7 3 0.0496
12 7 -3 0.0496

_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.099
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12.9245 -9.2712 -7.8907 0.1817 0.7239 -0.6401
-12.9245 9.2712 7.8907 -0.1817 -0.7239 0.6401
-9.1134 -4.9459 -10.8582 0.1487 0.5356 0.8559
9.1134 4.9459 10.8582 -0.1487 -0.5356 -0.8559
9.9270 -10.0086 10.1291 -0.6426 0.1592 -0.7323
-9.9270 10.0086 -10.1291 0.6426 -0.1592 0.7323
-12.1294 -6.7241 3.1827 -0.5464 0.1465 0.8435
12.1294 6.7241 -3.1827 0.5464 -0.1465 -0.8435

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42866
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.823
_diffrn_reflns_theta_min         3.196
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00   7.00   1.00   15.00    --  -19.81 -77.00 -90.00   94
  2  ω    -87.00   7.00   1.00   15.00    --  -19.81 -77.00  30.00   94
  3  ω      3.00  87.00   1.00   15.00    --   19.89  57.00 -90.00   84
  4  ω    -10.00  91.00   1.00   15.00    --   19.89  19.00 -60.00  101
  5  ω    -49.00  39.00   1.00   15.00    --   19.89 -37.00 -90.00   88
  6  ω      1.00  89.00   1.00   15.00    --   19.89  37.00-150.00   88
  7  ω    -23.00  60.00   1.00   15.00    --   19.89-101.00 165.00   83
  8  ω    -60.00   1.00   1.00   15.00    --  -19.81 101.00 -90.00   61
  9  ω    -87.00  -3.00   1.00   15.00    --  -19.81 -57.00  60.00   84
 10  ω    -25.00  59.00   1.00   15.00    --   19.89 -99.00  60.00   84
 11  ω      1.00  89.00   1.00   15.00    --   19.89  37.00  30.00   88
 12  ω     32.00  92.00   1.00   15.00    --   19.89-178.00 120.00   60
 13  ω     32.00  92.00   1.00   15.00    --   19.89-178.00 -60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0141794000
_diffrn_orient_matrix_UB_12      0.0358419000
_diffrn_orient_matrix_UB_13      -0.0419196000
_diffrn_orient_matrix_UB_21      0.0041536000
_diffrn_orient_matrix_UB_22      -0.0446473000
_diffrn_orient_matrix_UB_23      -0.0324744000
_diffrn_orient_matrix_UB_31      -0.0677947000
_diffrn_orient_matrix_UB_32      -0.0111308000
_diffrn_orient_matrix_UB_33      -0.0168508000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6412
_reflns_number_total             9520
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         9520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      1.158
_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)+(0.0421P)²+1.9654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1464
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl1(0.4) F1(0.6)
3.a Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C),
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.03131(4) 0.41645(3) 0.63015(3) 0.04522(14) Uani 1 1 d . . . . .
F2 F 0.7207(2) 0.7640(2) 0.97893(18) 0.0281(6) Uani 1 1 d . . . . .
F12 F 0.9134(2) 0.9607(2) 0.6977(2) 0.0320(6) Uani 1 1 d . . . . .
F6 F 0.4192(2) 0.6459(2) 0.6758(2) 0.0328(6) Uani 1 1 d . . . . .
F3 F 0.5473(3) 0.6457(2) 1.09568(19) 0.0362(6) Uani 1 1 d . . . . .
F17 F 0.4610(2) 0.8857(2) 0.7315(2) 0.0341(6) Uani 1 1 d . . . . .
F11 F 0.6590(3) 0.9833(2) 0.6057(2) 0.0398(7) Uani 1 1 d . . . . .
F5 F 0.2559(2) 0.5201(2) 0.7930(2) 0.0424(7) Uani 1 1 d . . . . .
F21 F 0.8845(3) 0.9662(2) 0.9171(2) 0.0389(7) Uani 1 1 d . . . . .
F15 F 1.0306(3) 0.5945(2) 0.8417(2) 0.0448(8) Uani 1 1 d . . . . .
F16 F 0.7906(2) 0.6119(2) 0.8458(2) 0.0347(6) Uani 1 1 d . . . . .
F4 F 0.3097(3) 0.5226(2) 1.0043(2) 0.0431(7) Uani 1 1 d . . . . .
F13 F 1.1555(3) 0.9414(3) 0.6961(2) 0.0439(7) Uani 1 1 d . . . . .
F14 F 1.2174(3) 0.7564(3) 0.7679(2) 0.0486(8) Uani 1 1 d . . . . .
F7 F 0.6557(3) 0.6090(2) 0.6311(2) 0.0434(7) Uani 1 1 d . . . . .
F20 F 0.8312(4) 1.1251(3) 1.0235(2) 0.0595(9) Uani 1 1 d . . . . .
F10 F 0.6128(3) 0.9560(3) 0.4014(2) 0.0683(11) Uani 1 1 d . . . . .
F18 F 0.4100(3) 1.0493(3) 0.8403(3) 0.0567(9) Uani 1 1 d . . . . .
F19 F 0.5971(4) 1.1726(3) 0.9866(3) 0.0702(11) Uani 1 1 d . . . . .
F8 F 0.6197(4) 0.5851(3) 0.4221(3) 0.0755(12) Uani 1 1 d . . . . .
F9 F 0.5932(3) 0.7570(4) 0.3039(2) 0.0828(13) Uani 1 1 d . . . . .
C11 C 0.5825(4) 0.7115(3) 0.8204(3) 0.0200(9) Uani 1 1 d . . . . .
C24 C 0.8760(4) 0.6978(4) 0.8089(3) 0.0254(9) Uani 1 1 d . . . . .
C25 C 1.0015(5) 0.6870(4) 0.8074(3) 0.0302(11) Uani 1 1 d . . . . .
C29 C 0.6754(4) 0.9181(3) 0.8159(3) 0.0216(9) Uani 1 1 d . . . . .
C28 C 0.9393(4) 0.8685(4) 0.7361(3) 0.0249(9) Uani 1 1 d . . . . .
C16 C 0.6056(4) 0.7053(3) 0.9293(3) 0.0204(9) Uani 1 1 d . . . . .
C12 C 0.4606(4) 0.6474(4) 0.7794(3) 0.0232(9) Uani 1 1 d . . . . .
C13 C 0.3721(4) 0.5833(3) 0.8393(4) 0.0265(10) Uani 1 1 d . . . . .
C14 C 0.3988(4) 0.5827(4) 0.9455(4) 0.0286(10) Uani 1 1 d . . . . .
C23 C 0.8385(4) 0.7888(3) 0.7734(3) 0.0210(9) Uani 1 1 d . . . . .
C26 C 1.0965(4) 0.7685(4) 0.7699(4) 0.0303(10) Uani 1 1 d . . . . .
C15 C 0.5175(4) 0.6444(4) 0.9911(3) 0.0263(10) Uani 1 1 d . . . . .
C18 C 0.6453(4) 0.8806(4) 0.5662(3) 0.0323(11) Uani 1 1 d . . . . .
C30 C 0.7656(4) 0.9836(4) 0.8920(3) 0.0274(10) Uani 1 1 d . . . . .
C27 C 1.0646(4) 0.8606(4) 0.7338(3) 0.0281(10) Uani 1 1 d . . . . .
C17 C 0.6548(4) 0.7958(4) 0.6310(3) 0.0254(10) Uani 1 1 d . . . . .
C19 C 0.6241(5) 0.8685(6) 0.4575(4) 0.0465(15) Uani 1 1 d . . . . .
C34 C 0.5566(4) 0.9457(4) 0.8013(3) 0.0289(10) Uani 1 1 d . . . . .
C1 C -0.0431(5) 0.2208(4) 0.6268(4) 0.0351(11) Uani 1 1 d . . . . .
C2 C -0.1503(5) 0.2693(4) 0.6102(4) 0.0372(12) Uani 1 1 d . . . . .
C5 C 0.0098(5) 0.2410(4) 0.7348(4) 0.0409(13) Uani 1 1 d . . . . .
C22 C 0.6455(4) 0.6979(4) 0.5770(4) 0.0338(11) Uani 1 1 d . . . . .
C33 C 0.5278(5) 1.0291(4) 0.8557(4) 0.0394(13) Uani 1 1 d . . . . .
C31 C 0.7402(5) 1.0678(4) 0.9488(4) 0.0386(12) Uani 1 1 d . . . . .
C7 C -0.2457(5) 0.2522(5) 0.5131(4) 0.0485(14) Uani 1 1 d . . . . .
H7A H -0.290854 0.310658 0.510628 0.073 Uiso 1 1 calc GR . . . .
H7B H -0.309948 0.180692 0.514410 0.073 Uiso 1 1 calc GR . . . .
H7C H -0.198655 0.254201 0.451014 0.073 Uiso 1 1 calc GR . . . .
C3 C -0.1649(6) 0.3176(4) 0.7101(4) 0.0445(13) Uani 1 1 d . . . . .
B1 B 0.6878(5) 0.8039(4) 0.7601(4) 0.0218(10) Uani 1 1 d . . . . .
C4 C -0.0645(6) 0.3006(4) 0.7847(4) 0.0458(14) Uani 1 1 d . . . . .
C32 C 0.6222(6) 1.0916(4) 0.9302(4) 0.0460(14) Uani 1 1 d . . . . .
C21 C 0.6264(5) 0.6825(5) 0.4691(4) 0.0489(15) Uani 1 1 d . . . . .
C6 C -0.0019(5) 0.1530(5) 0.5468(4) 0.0467(14) Uani 1 1 d . . . . .
H6A H 0.018070 0.195917 0.484569 0.070 Uiso 1 1 calc GR . . . .
H6B H -0.072961 0.086636 0.527107 0.070 Uiso 1 1 calc GR . . . .
H6C H 0.076065 0.132060 0.576394 0.070 Uiso 1 1 calc GR . . . .
C20 C 0.6138(5) 0.7697(6) 0.4099(4) 0.0568(18) Uani 1 1 d . . . . .
C10 C 0.1194(6) 0.2027(6) 0.7884(5) 0.0647(19) Uani 1 1 d . . . . .
H10A H 0.162928 0.172427 0.735953 0.097 Uiso 1 1 calc GR . . . .
H10B H 0.085009 0.145624 0.836993 0.097 Uiso 1 1 calc GR . . . .
H10C H 0.182489 0.264742 0.827397 0.097 Uiso 1 1 calc GR . . . .
C9 C -0.0392(7) 0.3393(6) 0.8980(4) 0.073(2) Uani 1 1 d . . . . .
H9A H 0.051278 0.384298 0.912738 0.110 Uiso 1 1 calc GR . . . .
H9B H -0.053262 0.275607 0.942459 0.110 Uiso 1 1 calc GR . . . .
H9C H -0.099185 0.383332 0.912605 0.110 Uiso 1 1 calc GR . . . .
C8 C -0.2737(6) 0.3668(5) 0.7304(6) 0.0676(19) Uani 1 1 d . . . . .
H8A H -0.245142 0.419847 0.790168 0.101 Uiso 1 1 calc GR . . . .
H8B H -0.349690 0.308536 0.746141 0.101 Uiso 1 1 calc GR . . . .
H8C H -0.297654 0.404355 0.668096 0.101 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.0814(11) 0.4154(9) 0.4400(8) 0.0305(13) Uani 0.4 1 d . . P A 2
F1 F 0.0661(16) 0.4313(13) 0.4553(11) 0.046(3) Uani 0.6 1 d . . P A 1


_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 C1 2.384(5) . ?
Sb01 C2 2.292(5) . ?
Sb01 C5 2.574(5) . ?
Sb01 C3 2.463(6) . ?
Sb01 C4 2.608(5) . ?
Sb01 Cl1 2.548(8) . ?
Sb01 Cl1 2.816(10) 2_566 ?
Sb01 F1 2.312(13) . ?
F2 C16 1.346(4) . ?
F12 C28 1.353(5) . ?
F6 C12 1.355(5) . ?
F3 C15 1.346(5) . ?
F17 C34 1.343(5) . ?
F11 C18 1.350(6) . ?
F5 C13 1.357(5) . ?
F21 C30 1.351(5) . ?
F15 C25 1.352(5) . ?
F16 C24 1.344(5) . ?
F4 C14 1.350(5) . ?
F13 C27 1.340(5) . ?
F14 C26 1.340(5) . ?
F7 C22 1.351(6) . ?
F20 C31 1.345(6) . ?
F10 C19 1.351(6) . ?
F18 C33 1.342(6) . ?
F19 C32 1.343(5) . ?
F8 C21 1.342(6) . ?
F9 C20 1.355(6) . ?
C11 C16 1.400(6) . ?
C11 C12 1.385(6) . ?
C11 B1 1.652(6) . ?
C24 C25 1.382(6) . ?
C24 C23 1.380(6) . ?
C25 C26 1.370(7) . ?
C29 C30 1.390(6) . ?
C29 C34 1.395(6) . ?
C29 B1 1.642(6) . ?
C28 C23 1.393(6) . ?
C28 C27 1.368(6) . ?
C16 C15 1.372(6) . ?
C12 C13 1.376(6) . ?
C13 C14 1.364(6) . ?
C14 C15 1.368(6) . ?
C23 B1 1.660(6) . ?
C26 C27 1.368(7) . ?
C18 C17 1.382(6) . ?
C18 C19 1.389(7) . ?
C30 C31 1.379(6) . ?
C17 C22 1.384(6) . ?
C17 B1 1.654(6) . ?
C19 C20 1.354(9) . ?
C34 C33 1.372(7) . ?
C1 C2 1.431(7) . ?
C1 C5 1.435(6) . ?
C1 C6 1.496(7) . ?
C2 C7 1.502(6) . ?
C2 C3 1.450(7) . ?
C5 C4 1.415(8) . ?
C5 C10 1.489(7) . ?
C22 C21 1.382(7) . ?
C33 C32 1.384(8) . ?
C31 C32 1.367(8) . ?
C3 C4 1.425(8) . ?
C3 C8 1.495(8) . ?
C4 C9 1.502(7) . ?
C21 C20 1.373(9) . ?

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
C1 Sb01 C5 33.37(15) . . ?
C1 Sb01 C3 57.24(18) . . ?
C1 Sb01 C4 54.83(16) . . ?
C1 Sb01 Cl1 134.3(3) . 2_566 ?
C1 Sb01 Cl1 92.0(3) . . ?
C2 Sb01 C1 35.57(17) . . ?
C2 Sb01 C5 56.59(16) . . ?
C2 Sb01 C3 35.29(17) . . ?
C2 Sb01 C4 56.02(16) . . ?
C2 Sb01 Cl1 99.9(3) . 2_566 ?
C2 Sb01 Cl1 96.4(3) . . ?
C2 Sb01 F1 97.5(5) . . ?
C5 Sb01 C4 31.68(17) . . ?
C5 Sb01 Cl1 147.7(2) . 2_566 ?
C3 Sb01 C5 54.57(18) . . ?
C3 Sb01 C4 32.47(18) . . ?
C3 Sb01 Cl1 93.2(3) . 2_566 ?
C3 Sb01 Cl1 130.0(3) . . ?
C4 Sb01 Cl1 118.3(2) . 2_566 ?
Cl1 Sb01 C5 119.7(3) . . ?
Cl1 Sb01 C4 146.7(3) . . ?
Cl1 Sb01 Cl1 81.6(2) . 2_566 ?
F1 Sb01 C1 96.6(4) . . ?
F1 Sb01 C5 125.5(4) . . ?
F1 Sb01 C3 129.6(5) . . ?
F1 Sb01 C4 150.6(4) . . ?
F1 Sb01 Cl1 75.3(4) . 2_566 ?
C16 C11 B1 118.6(4) . . ?
C12 C11 C16 113.0(4) . . ?
C12 C11 B1 127.7(4) . . ?
F16 C24 C25 115.3(4) . . ?
F16 C24 C23 121.6(4) . . ?
C23 C24 C25 123.1(4) . . ?
F15 C25 C24 119.9(4) . . ?
F15 C25 C26 119.5(4) . . ?
C26 C25 C24 120.6(4) . . ?
C30 C29 C34 114.0(4) . . ?
C30 C29 B1 126.0(4) . . ?
C34 C29 B1 119.1(4) . . ?
F12 C28 C23 118.8(4) . . ?
F12 C28 C27 116.3(4) . . ?
C27 C28 C23 124.9(4) . . ?
F2 C16 C11 118.9(4) . . ?
F2 C16 C15 116.5(4) . . ?
C15 C16 C11 124.6(4) . . ?
F6 C12 C11 121.3(4) . . ?
F6 C12 C13 115.2(4) . . ?
C13 C12 C11 123.4(4) . . ?
F5 C13 C12 120.0(4) . . ?
F5 C13 C14 119.0(4) . . ?
C14 C13 C12 121.0(4) . . ?
F4 C14 C13 120.7(4) . . ?
F4 C14 C15 120.8(4) . . ?
C13 C14 C15 118.5(4) . . ?
C24 C23 C28 113.6(4) . . ?
C24 C23 B1 126.7(4) . . ?
C28 C23 B1 119.4(4) . . ?
F14 C26 C25 119.9(4) . . ?
F14 C26 C27 121.4(4) . . ?
C27 C26 C25 118.7(4) . . ?
F3 C15 C16 120.4(4) . . ?
F3 C15 C14 120.2(4) . . ?
C14 C15 C16 119.4(4) . . ?
F11 C18 C17 121.3(4) . . ?
F11 C18 C19 115.1(5) . . ?
C17 C18 C19 123.6(5) . . ?
F21 C30 C29 121.3(4) . . ?
F21 C30 C31 115.4(4) . . ?
C31 C30 C29 123.3(4) . . ?
F13 C27 C28 120.8(4) . . ?
F13 C27 C26 120.0(4) . . ?
C26 C27 C28 119.2(4) . . ?
C18 C17 C22 113.4(4) . . ?
C18 C17 B1 127.0(4) . . ?
C22 C17 B1 119.3(4) . . ?
F10 C19 C18 119.0(6) . . ?
F10 C19 C20 121.3(5) . . ?
C20 C19 C18 119.7(5) . . ?
F17 C34 C29 118.9(4) . . ?
F17 C34 C33 116.5(4) . . ?
C33 C34 C29 124.5(5) . . ?
C2 C1 Sb01 68.7(3) . . ?
C2 C1 C5 108.1(4) . . ?
C2 C1 C6 125.3(4) . . ?
C5 C1 Sb01 80.6(3) . . ?
C5 C1 C6 126.5(5) . . ?
C6 C1 Sb01 120.3(4) . . ?
C1 C2 Sb01 75.7(3) . . ?
C1 C2 C7 125.3(4) . . ?
C1 C2 C3 107.4(4) . . ?
C7 C2 Sb01 121.1(4) . . ?
C3 C2 Sb01 78.8(3) . . ?
C3 C2 C7 126.2(5) . . ?
C1 C5 Sb01 66.0(3) . . ?
C1 C5 C10 127.0(5) . . ?
C4 C5 Sb01 75.5(3) . . ?
C4 C5 C1 108.0(4) . . ?
C4 C5 C10 124.9(5) . . ?
C10 C5 Sb01 126.3(4) . . ?
F7 C22 C17 119.3(4) . . ?
F7 C22 C21 115.7(5) . . ?
C21 C22 C17 124.9(5) . . ?
F18 C33 C34 121.6(5) . . ?
F18 C33 C32 119.7(5) . . ?
C34 C33 C32 118.7(5) . . ?
F20 C31 C30 119.6(5) . . ?
F20 C31 C32 120.3(5) . . ?
C32 C31 C30 120.1(5) . . ?
C2 C3 Sb01 65.9(3) . . ?
C2 C3 C8 125.0(5) . . ?
C4 C3 Sb01 79.4(3) . . ?
C4 C3 C2 107.5(5) . . ?
C4 C3 C8 127.3(5) . . ?
C8 C3 Sb01 123.8(4) . . ?
C11 B1 C23 113.9(3) . . ?
C11 B1 C17 113.5(3) . . ?
C29 B1 C11 100.8(3) . . ?
C29 B1 C23 113.7(3) . . ?
C29 B1 C17 114.3(3) . . ?
C17 B1 C23 101.3(3) . . ?
C5 C4 Sb01 72.9(3) . . ?
C5 C4 C3 109.0(4) . . ?
C5 C4 C9 124.7(6) . . ?
C3 C4 Sb01 68.2(3) . . ?
C3 C4 C9 126.3(6) . . ?
C9 C4 Sb01 124.8(4) . . ?
F19 C32 C33 120.5(5) . . ?
F19 C32 C31 119.9(5) . . ?
C31 C32 C33 119.5(4) . . ?
F8 C21 C22 121.6(6) . . ?
F8 C21 C20 120.1(5) . . ?
C20 C21 C22 118.3(5) . . ?
F9 C20 C21 119.9(6) . . ?
C19 C20 F9 120.2(6) . . ?
C19 C20 C21 119.9(5) . . ?
Sb01 Cl1 Sb01 98.4(2) . 2_566 ?

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
Sb01 C1 C2 C7 118.2(5) . . . . ?
Sb01 C1 C2 C3 -73.1(4) . . . . ?
Sb01 C1 C5 C4 64.3(4) . . . . ?
Sb01 C1 C5 C10 -118.4(6) . . . . ?
Sb01 C2 C3 C4 -69.4(4) . . . . ?
Sb01 C2 C3 C8 115.5(6) . . . . ?
Sb01 C5 C4 C3 58.8(4) . . . . ?
Sb01 C5 C4 C9 -120.8(5) . . . . ?
Sb01 C3 C4 C5 -61.7(4) . . . . ?
Sb01 C3 C4 C9 117.9(6) . . . . ?
F2 C16 C15 F3 0.4(6) . . . . ?
F2 C16 C15 C14 -179.8(4) . . . . ?
F12 C28 C23 C24 179.0(3) . . . . ?
F12 C28 C23 B1 5.4(5) . . . . ?
F12 C28 C27 F13 0.6(6) . . . . ?
F12 C28 C27 C26 -179.0(4) . . . . ?
F6 C12 C13 F5 3.5(6) . . . . ?
F6 C12 C13 C14 -176.1(4) . . . . ?
F17 C34 C33 F18 0.3(6) . . . . ?
F17 C34 C33 C32 178.6(4) . . . . ?
F11 C18 C17 C22 -176.6(4) . . . . ?
F11 C18 C17 B1 -2.2(7) . . . . ?
F11 C18 C19 F10 -3.1(6) . . . . ?
F11 C18 C19 C20 177.6(4) . . . . ?
F5 C13 C14 F4 -1.9(6) . . . . ?
F5 C13 C14 C15 178.3(4) . . . . ?
F21 C30 C31 F20 -0.5(6) . . . . ?
F21 C30 C31 C32 -179.4(4) . . . . ?
F15 C25 C26 F14 -0.3(6) . . . . ?
F15 C25 C26 C27 178.8(4) . . . . ?
F16 C24 C25 F15 0.0(6) . . . . ?
F16 C24 C25 C26 179.0(4) . . . . ?
F16 C24 C23 C28 -178.7(4) . . . . ?
F16 C24 C23 B1 -5.7(6) . . . . ?
F4 C14 C15 F3 0.3(6) . . . . ?
F4 C14 C15 C16 -179.5(4) . . . . ?
F14 C26 C27 F13 -0.5(6) . . . . ?
F14 C26 C27 C28 179.0(4) . . . . ?
F7 C22 C21 F8 -0.5(7) . . . . ?
F7 C22 C21 C20 179.3(5) . . . . ?
F20 C31 C32 F19 0.2(7) . . . . ?
F20 C31 C32 C33 -177.6(5) . . . . ?
F10 C19 C20 F9 0.7(8) . . . . ?
F10 C19 C20 C21 179.6(5) . . . . ?
F18 C33 C32 F19 -0.4(7) . . . . ?
F18 C33 C32 C31 177.3(5) . . . . ?
F8 C21 C20 F9 0.7(8) . . . . ?
F8 C21 C20 C19 -178.2(5) . . . . ?
C11 C16 C15 F3 -178.3(4) . . . . ?
C11 C16 C15 C14 1.5(6) . . . . ?
C11 C12 C13 F5 -178.0(4) . . . . ?
C11 C12 C13 C14 2.4(7) . . . . ?
C24 C25 C26 F14 -179.3(4) . . . . ?
C24 C25 C26 C27 -0.1(7) . . . . ?
C24 C23 B1 C11 14.4(6) . . . . ?
C24 C23 B1 C29 129.1(4) . . . . ?
C24 C23 B1 C17 -107.8(4) . . . . ?
C25 C24 C23 C28 0.0(6) . . . . ?
C25 C24 C23 B1 173.0(4) . . . . ?
C25 C26 C27 F13 -179.7(4) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C29 C30 C31 F20 177.8(4) . . . . ?
C29 C30 C31 C32 -1.1(7) . . . . ?
C29 C34 C33 F18 -177.9(4) . . . . ?
C29 C34 C33 C32 0.4(7) . . . . ?
C28 C23 B1 C11 -173.0(4) . . . . ?
C28 C23 B1 C29 -58.3(5) . . . . ?
C28 C23 B1 C17 64.8(5) . . . . ?
C16 C11 C12 F6 177.7(3) . . . . ?
C16 C11 C12 C13 -0.6(6) . . . . ?
C16 C11 B1 C29 -61.8(4) . . . . ?
C16 C11 B1 C23 60.3(5) . . . . ?
C16 C11 B1 C17 175.5(3) . . . . ?
C12 C11 C16 F2 -179.9(3) . . . . ?
C12 C11 C16 C15 -1.3(6) . . . . ?
C12 C11 B1 C29 107.9(4) . . . . ?
C12 C11 B1 C23 -130.0(4) . . . . ?
C12 C11 B1 C17 -14.8(6) . . . . ?
C12 C13 C14 F4 177.7(4) . . . . ?
C12 C13 C14 C15 -2.1(6) . . . . ?
C13 C14 C15 F3 -179.9(4) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C23 C24 C25 F15 -178.8(4) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C23 C28 C27 F13 179.9(4) . . . . ?
C23 C28 C27 C26 0.3(7) . . . . ?
C18 C17 C22 F7 178.8(4) . . . . ?
C18 C17 C22 C21 -1.0(7) . . . . ?
C18 C17 B1 C11 129.1(4) . . . . ?
C18 C17 B1 C29 14.2(6) . . . . ?
C18 C17 B1 C23 -108.4(5) . . . . ?
C18 C19 C20 F9 -179.9(4) . . . . ?
C18 C19 C20 C21 -1.0(8) . . . . ?
C30 C29 C34 F17 -178.2(4) . . . . ?
C30 C29 C34 C33 -0.1(6) . . . . ?
C30 C29 B1 C11 104.4(4) . . . . ?
C30 C29 B1 C23 -17.9(6) . . . . ?
C30 C29 B1 C17 -133.5(4) . . . . ?
C30 C31 C32 F19 179.1(4) . . . . ?
C30 C31 C32 C33 1.3(8) . . . . ?
C27 C28 C23 C24 -0.2(6) . . . . ?
C27 C28 C23 B1 -173.8(4) . . . . ?
C17 C18 C19 F10 178.3(4) . . . . ?
C17 C18 C19 C20 -1.1(7) . . . . ?
C17 C22 C21 F8 179.3(5) . . . . ?
C17 C22 C21 C20 -0.9(8) . . . . ?
C19 C18 C17 C22 2.0(6) . . . . ?
C19 C18 C17 B1 176.4(4) . . . . ?
C34 C29 C30 F21 178.6(4) . . . . ?
C34 C29 C30 C31 0.4(6) . . . . ?
C34 C29 B1 C11 -64.1(4) . . . . ?
C34 C29 B1 C23 173.6(4) . . . . ?
C34 C29 B1 C17 58.0(5) . . . . ?
C34 C33 C32 F19 -178.7(4) . . . . ?
C34 C33 C32 C31 -1.0(7) . . . . ?
C1 C2 C3 Sb01 71.0(4) . . . . ?
C1 C2 C3 C4 1.6(6) . . . . ?
C1 C2 C3 C8 -173.5(5) . . . . ?
C1 C5 C4 Sb01 -58.2(4) . . . . ?
C1 C5 C4 C3 0.6(6) . . . . ?
C1 C5 C4 C9 -179.1(5) . . . . ?
C2 C1 C5 Sb01 -63.8(3) . . . . ?
C2 C1 C5 C4 0.4(6) . . . . ?
C2 C1 C5 C10 177.8(5) . . . . ?
C2 C3 C4 Sb01 60.4(4) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C2 C3 C4 C9 178.3(5) . . . . ?
C5 C1 C2 Sb01 71.9(4) . . . . ?
C5 C1 C2 C7 -169.9(5) . . . . ?
C5 C1 C2 C3 -1.2(6) . . . . ?
C22 C17 B1 C11 -56.8(5) . . . . ?
C22 C17 B1 C29 -171.7(4) . . . . ?
C22 C17 B1 C23 65.7(5) . . . . ?
C22 C21 C20 F9 -179.1(5) . . . . ?
C22 C21 C20 C19 2.0(8) . . . . ?
C7 C2 C3 Sb01 -120.5(6) . . . . ?
C7 C2 C3 C4 170.1(5) . . . . ?
C7 C2 C3 C8 -5.0(9) . . . . ?
B1 C11 C16 F2 -8.8(5) . . . . ?
B1 C11 C16 C15 169.9(4) . . . . ?
B1 C11 C12 F6 7.6(6) . . . . ?
B1 C11 C12 C13 -170.8(4) . . . . ?
B1 C29 C30 F21 9.6(7) . . . . ?
B1 C29 C30 C31 -168.6(4) . . . . ?
B1 C29 C34 F17 -8.4(6) . . . . ?
B1 C29 C34 C33 169.7(4) . . . . ?
B1 C17 C22 F7 3.9(6) . . . . ?
B1 C17 C22 C21 -175.9(4) . . . . ?
C6 C1 C2 Sb01 -112.9(5) . . . . ?
C6 C1 C2 C7 5.4(9) . . . . ?
C6 C1 C2 C3 174.0(5) . . . . ?
C6 C1 C5 Sb01 121.0(5) . . . . ?
C6 C1 C5 C4 -174.8(5) . . . . ?
C6 C1 C5 C10 2.6(9) . . . . ?
C10 C5 C4 Sb01 124.3(6) . . . . ?
C10 C5 C4 C3 -176.9(5) . . . . ?
C10 C5 C4 C9 3.5(9) . . . . ?
C8 C3 C4 Sb01 -124.6(6) . . . . ?
C8 C3 C4 C5 173.6(6) . . . . ?
C8 C3 C4 C9 -6.7(10) . . . . ?

_olex2_date_sample_data_collection 2019-03-28
_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 1.036
_oxdiff_exptl_absorpt_empirical_full_min 0.962
####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1967959'
loop_
_audit_author_name
_audit_author_address
'Omar Coughlin'
;Nottingham Trent University
United Kingdom
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_audit_creation_date             2019-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
sophie.benjamin@ntu.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H39 F N2 Sb, B C24 F20, 0.5(C6 H4 F2)'
_chemical_formula_sum            'C58 H41 B F22 N2 Sb'
_chemical_formula_weight         1316.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         Sb1C51H21B1F21N2
_chemical_oxdiff_usercomment     'Light yellow block'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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      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                   18.2924(2)
_cell_length_b                   17.8036(2)
_cell_length_c                   17.4223(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.5290(10)
_cell_angle_gamma                90
_cell_volume                     5202.19(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18180
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.6200
_cell_measurement_theta_min      3.8510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.312
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -11 0 0.0803
3 11 0 0.0803
-11 3 8 0.0788
11 -3 -8 0.0788
9 -6 -7 0.0887
-9 6 7 0.0887
-6 -10 2 0.0775
6 10 -2 0.0775
7 -6 3 0.0503
-7 6 -3 0.0503
-8 -6 -3 0.0510
8 6 3 0.0510

_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.101
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.2211 -11.0965 0.4183 0.0027 0.0110 -0.9999
3.2211 11.0965 -0.4183 -0.0027 -0.0110 0.9999
-10.5496 3.0639 7.8872 0.2328 0.9710 0.0534
10.5496 -3.0639 -7.8872 -0.2328 -0.9710 -0.0534
9.3971 -5.5504 -7.4916 -0.2235 -0.9319 -0.2858
-9.3971 5.5504 7.4916 0.2235 0.9319 0.2858
-5.5966 -10.1998 2.2303 0.0562 0.2347 -0.9704
5.5966 10.1998 -2.2303 -0.0562 -0.2347 0.9704
7.2965 -6.4908 2.9625 -0.9035 -0.2679 -0.3345
-7.2965 6.4908 -2.9625 0.9035 0.2679 0.3345
-7.9925 -5.5240 -2.8146 0.7201 0.1336 -0.6809
7.9925 5.5240 2.8146 -0.7201 -0.1336 0.6809

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.991
_diffrn_reflns_theta_min         3.621
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -17.00   1.00    5.00    --  -33.50 -57.00  90.00   84
  2  ω    -31.00  53.00   1.00    5.00    --   36.58 -57.00 120.00   84
  3  ω     18.00  90.00   1.00    5.00    --   36.58-125.00  90.00   72
  4  ω     20.00 104.00   1.00    5.00    --   36.58  57.00 -90.00   84
  5  ω    -31.00  53.00   1.00    5.00    --   36.58 -57.00 150.00   84
  6  ω     70.00 178.00   1.00   20.00    --  108.00  15.00 -60.00  108
  7  ω     38.00 129.00   1.00   20.00    --  108.00 -30.00  90.00   91
  8  ω     90.00 175.00   1.00   20.00    --  108.00  61.00 -90.00   85
  9  ω     41.00 126.00   1.00   20.00    --  108.00 -61.00-120.00   85
 10  ω     39.00 109.00   1.00   20.00    --  108.00 -94.00   0.00   70
 11  ω     40.00 125.00   1.00   20.00    --  108.00 -45.00 -30.00   85
 12  ω     37.00 146.00   1.00   20.00    --  108.00 -15.00 -90.00  109
 13  ω     41.00 126.00   1.00   20.00    --  108.00 -61.00   0.00   85
 14  ω     17.00 106.00   1.00    5.00    --   36.58  37.00-150.00   89
 15  ω    -31.00  53.00   1.00    5.00    --   36.58 -57.00-120.00   84
 16  ω    -31.00  53.00   1.00    5.00    --   36.58 -57.00 -30.00   84
 17  ω     10.00 104.00   1.00    5.00    --   36.58  77.00   0.00   94
 18  ω     39.00 109.00   1.00   20.00    --  108.00 -94.00-180.00   70
 19  ω     87.00 124.00   1.00   20.00    --  108.00  30.00  30.00   37
 20  ω     87.00 178.00   1.00   20.00    --  108.00  30.00  90.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0753475000
_diffrn_orient_matrix_UB_12      0.0186664000
_diffrn_orient_matrix_UB_13      -0.0785107000
_diffrn_orient_matrix_UB_21      -0.0463164000
_diffrn_orient_matrix_UB_22      0.0145419000
_diffrn_orient_matrix_UB_23      0.0555164000
_diffrn_orient_matrix_UB_31      0.0249543000
_diffrn_orient_matrix_UB_32      0.0831644000
_diffrn_orient_matrix_UB_33      0.0078377000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9230
_reflns_number_total             10089
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.240
_refine_diff_density_min         -2.636
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         10089
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.094
_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)+(0.1362P)²+35.0888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2431
_refine_ls_wR_factor_ref         0.2467
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-F2 \\sim C32-F3
 with sigma of 0.02
 C33-C34 \\sim C35-C34 \\sim C33-C32 \\sim C36-C35 \\sim C37-C36 \\sim C32-C37
 with sigma of 0.02
 C33-F3 \\sim C37-F3 \\sim C32-F2 \\sim C34-F2
 with sigma of 0.04
 C36-C34 \\sim C37-C35 \\sim C32-C36 \\sim C33-C37 \\sim C32-C34 \\sim C33-C35
 with sigma of 0.04
3. Restrained planarity
 C33, C32, C37, C36, C35, C34, F2, F3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C33 \\sim C32 \\sim C37 \\sim C36 \\sim C35 \\sim C34 \\sim F2 \\sim F3: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C33, C32, C37, C36, C35, C34, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C33(0.5) C32(0.5) C37(0.5) H37(0.5) C36(0.5) H36(0.5) C35(0.5)
 H35(0.5) C34(0.5) H34(0.5) F2(0.5) F3(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C31(H31), C15(H15), C22(H22), C24(H24), C13(H13), C37(H37),
 C36(H36), C35(H35), C34(H34)
7.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C26(H26A,H26B,
 H26C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C18(H18A,H18B,
 H18C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_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 0.32788(3) -0.10474(3) 0.85501(3) 0.03323(18) Uani 1 1 d . . . . .
F4 F 0.0686(2) 0.2368(2) 0.6903(2) 0.0266(7) Uani 1 1 d . . . . .
F8 F 0.1981(2) 0.4517(2) 0.6425(2) 0.0253(7) Uani 1 1 d . . . . .
F23 F 0.3235(2) 0.1757(2) 0.8030(2) 0.0264(7) Uani 1 1 d . . . . .
F9 F 0.1538(2) 0.4677(2) 0.7836(2) 0.0319(8) Uani 1 1 d . . . . .
F19 F 0.1263(2) 0.3256(2) 0.8407(2) 0.0284(8) Uani 1 1 d . . . . .
F13 F 0.3905(2) 0.3233(2) 0.8732(2) 0.0273(8) Uani 1 1 d . . . . .
F7 F 0.0733(2) 0.4746(2) 0.4979(2) 0.0311(8) Uani 1 1 d . . . . .
F18 F 0.1944(2) 0.1932(2) 0.6452(2) 0.0295(8) Uani 1 1 d . . . . .
F14 F 0.3677(2) 0.4031(2) 0.7272(2) 0.0295(8) Uani 1 1 d . . . . .
F5 F -0.0547(2) 0.2635(2) 0.5497(2) 0.0322(8) Uani 1 1 d . . . . .
F22 F 0.3114(3) 0.0777(2) 0.9100(3) 0.0358(9) Uani 1 1 d . . . . .
F6 F -0.0538(2) 0.3787(3) 0.4479(2) 0.0370(9) Uani 1 1 d . . . . .
F17 F 0.2611(3) 0.1496(2) 0.5427(3) 0.0434(11) Uani 1 1 d . . . . .
F20 F 0.1163(2) 0.2256(3) 0.9498(3) 0.0368(9) Uani 1 1 d . . . . .
F12 F 0.4598(3) 0.4185(3) 0.9995(3) 0.0426(10) Uani 1 1 d . . . . .
F15 F 0.4333(3) 0.3563(3) 0.6251(3) 0.0481(12) Uani 1 1 d . . . . .
F21 F 0.2084(3) 0.0999(2) 0.9860(3) 0.0384(10) Uani 1 1 d . . . . .
F10 F 0.2223(3) 0.5589(2) 0.9120(3) 0.0457(11) Uani 1 1 d . . . . .
F16 F 0.3820(3) 0.2310(3) 0.5306(3) 0.0478(12) Uani 1 1 d . . . . .
F11 F 0.3758(3) 0.5374(3) 1.0215(3) 0.0523(12) Uani 1 1 d . . . . .
N2 N 0.2874(3) -0.2236(3) 0.6888(3) 0.0259(11) Uani 1 1 d . . . . .
F1 F 0.4197(3) -0.0980(4) 0.8259(3) 0.0607(16) Uani 1 1 d . . . . .
N1 N 0.1954(3) -0.1464(3) 0.6839(3) 0.0256(11) Uani 1 1 d . . . . .
C42 C 0.0728(4) 0.4177(4) 0.5477(4) 0.0235(12) Uani 1 1 d . . . . .
C43 C 0.1356(4) 0.4044(3) 0.6222(4) 0.0207(12) Uani 1 1 d . . . . .
C38 C 0.1413(3) 0.3441(3) 0.6762(4) 0.0200(11) Uani 1 1 d . . . . .
C39 C 0.0736(4) 0.2988(3) 0.6473(4) 0.0210(11) Uani 1 1 d . . . . .
C60 C 0.2653(4) 0.1387(3) 0.8928(4) 0.0249(12) Uani 1 1 d . . . . .
C56 C 0.2236(3) 0.2556(3) 0.8135(3) 0.0198(11) Uani 1 1 d . . . . .
C61 C 0.2696(4) 0.1917(3) 0.8359(3) 0.0222(12) Uani 1 1 d . . . . .
C50 C 0.2787(4) 0.2994(3) 0.6944(3) 0.0206(11) Uani 1 1 d . . . . .
C45 C 0.2301(4) 0.4521(4) 0.8342(4) 0.0256(12) Uani 1 1 d . . . . .
C44 C 0.2694(3) 0.3910(3) 0.8197(4) 0.0195(11) Uani 1 1 d . . . . .
C55 C 0.2549(4) 0.2362(4) 0.6434(4) 0.0254(13) Uani 1 1 d . . . . .
C20 C 0.1498(4) -0.0915(4) 0.7069(4) 0.0252(12) Uani 1 1 d . . . . .
C49 C 0.3474(4) 0.3831(4) 0.8789(4) 0.0228(12) Uani 1 1 d . . . . .
C57 C 0.1730(4) 0.2639(4) 0.8556(4) 0.0227(12) Uani 1 1 d . . . . .
C46 C 0.2648(5) 0.5015(4) 0.9014(4) 0.0326(15) Uani 1 1 d . . . . .
C11 C 0.3569(4) -0.2719(4) 0.7166(4) 0.0267(13) Uani 1 1 d . . . . .
C40 C 0.0079(4) 0.3106(4) 0.5733(4) 0.0242(12) Uani 1 1 d . . . . .
C58 C 0.1668(4) 0.2137(4) 0.9120(4) 0.0255(13) Uani 1 1 d . . . . .
C51 C 0.3387(4) 0.3394(4) 0.6845(4) 0.0251(12) Uani 1 1 d . . . . .
C54 C 0.2881(4) 0.2126(4) 0.5894(4) 0.0303(14) Uani 1 1 d . . . . .
C41 C 0.0070(4) 0.3693(4) 0.5219(4) 0.0260(13) Uani 1 1 d . . . . .
C25 C 0.1674(4) -0.0153(4) 0.7046(4) 0.0271(13) Uani 1 1 d . . . . .
C16 C 0.4246(4) -0.2482(4) 0.7063(4) 0.0281(13) Uani 1 1 d . . . . .
C59 C 0.2135(4) 0.1500(4) 0.9311(4) 0.0275(13) Uani 1 1 d . . . . .
C30 C 0.1707(5) -0.1799(4) 0.6064(5) 0.0368(16) Uani 1 1 d . . . . .
H30 H 0.122277 -0.170764 0.559435 0.044 Uiso 1 1 calc R . . . .
C48 C 0.3845(4) 0.4301(4) 0.9455(4) 0.0305(14) Uani 1 1 d . . . . .
C23 C 0.0657(4) 0.0127(4) 0.7569(4) 0.0329(15) Uani 1 1 d . . . . .
C47 C 0.3421(5) 0.4906(4) 0.9567(4) 0.0352(16) Uani 1 1 d . . . . .
C29 C 0.2668(4) -0.1726(3) 0.7342(4) 0.0237(12) Uani 1 1 d . . . . .
C53 C 0.3483(5) 0.2527(4) 0.5831(4) 0.0361(17) Uani 1 1 d . . . . .
C31 C 0.2283(5) -0.2280(4) 0.6102(5) 0.0366(15) Uani 1 1 d . . . . .
H31 H 0.228105 -0.259586 0.566206 0.044 Uiso 1 1 calc R . . . .
C15 C 0.4893(4) -0.2980(4) 0.7306(5) 0.0348(15) Uani 1 1 d . . . . .
H15 H 0.536150 -0.283608 0.723371 0.042 Uiso 1 1 calc R . . . .
C22 C 0.0486(4) -0.0637(4) 0.7558(5) 0.0363(16) Uani 1 1 d . . . . .
H22 H 0.008053 -0.079615 0.773229 0.044 Uiso 1 1 calc R . . . .
C52 C 0.3745(4) 0.3167(4) 0.6306(4) 0.0329(15) Uani 1 1 d . . . . .
C12 C 0.3500(5) -0.3430(4) 0.7458(5) 0.0353(15) Uani 1 1 d . . . . .
C21 C 0.0889(4) -0.1170(4) 0.7300(5) 0.0332(15) Uani 1 1 d . . . . .
C19 C 0.4283(4) -0.1732(4) 0.6678(5) 0.0347(15) Uani 1 1 d . . . . .
H19A H 0.384060 -0.169247 0.612740 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.479014 -0.168729 0.661585 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.424109 -0.132877 0.704158 0.052 Uiso 1 1 calc GR . . . .
C28 C 0.2288(4) 0.0107(4) 0.6744(5) 0.0356(15) Uani 1 1 d . . . . .
H28A H 0.282092 0.002250 0.718173 0.053 Uiso 1 1 calc GR . . . .
H28B H 0.221425 0.064398 0.661227 0.053 Uiso 1 1 calc GR . . . .
H28C H 0.223239 -0.017453 0.624062 0.053 Uiso 1 1 calc GR . . . .
C24 C 0.1239(4) 0.0360(4) 0.7299(4) 0.0312(14) Uani 1 1 d . . . . .
H24 H 0.134284 0.088126 0.728663 0.037 Uiso 1 1 calc R . . . .
C14 C 0.4867(5) -0.3668(4) 0.7643(5) 0.0380(16) Uani 1 1 d . . . . .
B1 B 0.2283(4) 0.3237(4) 0.7511(4) 0.0185(12) Uani 1 1 d . . . . .
C4 C 0.2835(5) -0.1274(4) 0.9976(5) 0.0376(16) Uani 1 1 d . . . . .
C13 C 0.4173(5) -0.3893(4) 0.7720(5) 0.0405(18) Uani 1 1 d . . . . .
H13 H 0.415479 -0.437126 0.795393 0.049 Uiso 1 1 calc R . . . .
C1 C 0.3743(5) -0.1892(5) 0.9581(5) 0.0418(18) Uani 1 1 d . . . . .
C27 C 0.0191(5) 0.0692(5) 0.7830(6) 0.0434(18) Uani 1 1 d . . . . .
H27A H -0.037537 0.065548 0.745813 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.038476 0.119860 0.779356 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.025877 0.059146 0.840717 0.065 Uiso 1 1 calc GR . . . .
C3 C 0.3600(5) -0.0896(5) 1.0347(5) 0.0400(17) Uani 1 1 d . . . . .
C2 C 0.4146(5) -0.1274(5) 1.0134(5) 0.0440(18) Uani 1 1 d . . . . .
C26 C 0.0654(5) -0.1991(5) 0.7230(7) 0.050(2) Uani 1 1 d . . . . .
H26A H 0.021352 -0.208148 0.668755 0.075 Uiso 1 1 calc GR . . . .
H26B H 0.048403 -0.212047 0.768090 0.075 Uiso 1 1 calc GR . . . .
H26C H 0.111146 -0.230254 0.727731 0.075 Uiso 1 1 calc GR . . . .
C5 C 0.2934(5) -0.1890(5) 0.9549(5) 0.0418(18) Uani 1 1 d . . . . .
C9 C 0.2099(6) -0.0975(5) 1.0000(6) 0.049(2) Uani 1 1 d . . . . .
H9A H 0.215353 -0.094717 1.058245 0.074 Uiso 1 1 calc GR . . . .
H9B H 0.165219 -0.130606 0.968215 0.074 Uiso 1 1 calc GR . . . .
H9C H 0.199780 -0.047140 0.975239 0.074 Uiso 1 1 calc GR . . . .
C17 C 0.2736(6) -0.3713(5) 0.7488(6) 0.049(2) Uani 1 1 d . . . . .
H17A H 0.278615 -0.371782 0.806913 0.073 Uiso 1 1 calc GR . . . .
H17B H 0.262985 -0.422376 0.725944 0.073 Uiso 1 1 calc GR . . . .
H17C H 0.229539 -0.338259 0.715406 0.073 Uiso 1 1 calc GR . . . .
C8 C 0.3734(6) -0.0197(5) 1.0857(5) 0.0446(18) Uani 1 1 d . . . . .
H8A H 0.345587 0.022284 1.049466 0.067 Uiso 1 1 calc GR . . . .
H8B H 0.430643 -0.008904 1.111904 0.067 Uiso 1 1 calc GR . . . .
H8C H 0.352811 -0.026655 1.129228 0.067 Uiso 1 1 calc GR . . . .
C18 C 0.5570(6) -0.4204(5) 0.7905(6) 0.053(2) Uani 1 1 d . . . . .
H18A H 0.541131 -0.466545 0.757261 0.080 Uiso 1 1 calc GR . . . .
H18B H 0.574227 -0.432624 0.850005 0.080 Uiso 1 1 calc GR . . . .
H18C H 0.601126 -0.396658 0.781180 0.080 Uiso 1 1 calc GR . . . .
C10 C 0.2321(7) -0.2496(5) 0.9115(6) 0.054(2) Uani 1 1 d . . . . .
H10A H 0.179248 -0.232719 0.906203 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.246320 -0.295846 0.944678 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.231125 -0.259153 0.855741 0.081 Uiso 1 1 calc GR . . . .
C6 C 0.4188(6) -0.2584(6) 0.9465(6) 0.056(2) Uani 1 1 d . . . . .
H6A H 0.380131 -0.295797 0.912316 0.084 Uiso 1 1 calc GR . . . .
H6B H 0.451063 -0.280129 1.001364 0.084 Uiso 1 1 calc GR . . . .
H6C H 0.453525 -0.243640 0.918483 0.084 Uiso 1 1 calc GR . . . .
C7 C 0.5020(5) -0.1117(7) 1.0423(6) 0.059(3) Uani 1 1 d . . . . .
H7A H 0.522083 -0.134662 1.003330 0.089 Uiso 1 1 calc GR . . . .
H7B H 0.530482 -0.132757 1.098329 0.089 Uiso 1 1 calc GR . . . .
H7C H 0.510731 -0.057255 1.043972 0.089 Uiso 1 1 calc GR . . . .
C33 C 0.0365(9) -0.0296(9) 0.4659(11) 0.054(4) Uani 0.5 1 d D U P A -1
C32 C -0.0141(9) -0.0525(10) 0.5022(9) 0.054(4) Uani 0.5 1 d D U P A -1
C37 C -0.0433(12) -0.0021(9) 0.5429(11) 0.057(5) Uani 0.5 1 d D U P A -1
H37 H -0.078901 -0.018092 0.567109 0.068 Uiso 0.5 1 calc R . P A -1
C36 C -0.0201(13) 0.0719(10) 0.5478(12) 0.068(5) Uani 0.5 1 d D U P A -1
H36 H -0.039731 0.107303 0.575743 0.082 Uiso 0.5 1 calc R . P A -1
C35 C 0.0311(17) 0.0946(12) 0.5126(17) 0.074(6) Uani 0.5 1 d D U P A -1
H35 H 0.048155 0.145472 0.517872 0.088 Uiso 0.5 1 calc R . P A -1
C34 C 0.0580(11) 0.0444(9) 0.4697(13) 0.066(4) Uani 0.5 1 d D U P A -1
H34 H 0.091252 0.060991 0.442876 0.079 Uiso 0.5 1 calc R . P A -1
F2 F 0.0619(9) -0.0809(8) 0.4281(9) 0.082(4) Uani 0.5 1 d D U P A -1
F3 F -0.0335(12) -0.1240(8) 0.4978(12) 0.082(5) Uani 0.5 1 d D U P A -1


_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 F1 1.942(5) . ?
Sb1 C29 2.294(6) . ?
Sb1 C1 2.234(7) . ?
Sb1 C2 2.607(8) . ?
Sb1 C5 2.560(7) . ?
F4 C39 1.358(7) . ?
F8 C43 1.348(7) . ?
F23 C61 1.354(7) . ?
F9 C45 1.349(8) . ?
F19 C57 1.351(7) . ?
F13 C49 1.353(7) . ?
F7 C42 1.337(7) . ?
F18 C55 1.356(8) . ?
F14 C51 1.345(8) . ?
F5 C40 1.344(7) . ?
F22 C60 1.333(8) . ?
F6 C41 1.335(7) . ?
F17 C54 1.359(8) . ?
F20 C58 1.348(7) . ?
F12 C48 1.338(8) . ?
F15 C52 1.322(8) . ?
F21 C59 1.338(7) . ?
F10 C46 1.340(8) . ?
F16 C53 1.348(7) . ?
F11 C47 1.339(8) . ?
N2 C11 1.449(8) . ?
N2 C29 1.352(8) . ?
N2 C31 1.367(9) . ?
N1 C20 1.441(8) . ?
N1 C30 1.377(9) . ?
N1 C29 1.333(8) . ?
C42 C43 1.368(9) . ?
C42 C41 1.400(9) . ?
C43 C38 1.404(8) . ?
C38 C39 1.391(8) . ?
C38 B1 1.646(8) . ?
C39 C40 1.383(9) . ?
C60 C61 1.394(8) . ?
C60 C59 1.375(9) . ?
C56 C61 1.375(9) . ?
C56 C57 1.399(8) . ?
C56 B1 1.654(8) . ?
C50 C55 1.392(9) . ?
C50 C51 1.376(9) . ?
C50 B1 1.656(8) . ?
C45 C44 1.381(9) . ?
C45 C46 1.398(9) . ?
C44 C49 1.395(9) . ?
C44 B1 1.648(8) . ?
C55 C54 1.375(9) . ?
C20 C25 1.399(9) . ?
C20 C21 1.403(9) . ?
C49 C48 1.370(9) . ?
C57 C58 1.367(9) . ?
C46 C47 1.371(11) . ?
C11 C16 1.387(9) . ?
C11 C12 1.389(10) . ?
C40 C41 1.373(9) . ?
C58 C59 1.377(10) . ?
C51 C52 1.401(9) . ?
C54 C53 1.352(11) . ?
C25 C28 1.491(9) . ?
C25 C24 1.394(10) . ?
C16 C15 1.402(10) . ?
C16 C19 1.508(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.338(11) . ?
C48 C47 1.387(11) . ?
C23 C22 1.394(11) . ?
C23 C24 1.388(10) . ?
C23 C27 1.501(10) . ?
C53 C52 1.376(11) . ?
C31 H31 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.367(11) . ?
C22 H22 0.9500 . ?
C22 C21 1.382(11) . ?
C12 C13 1.399(11) . ?
C12 C17 1.505(11) . ?
C21 C26 1.516(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24 H24 0.9500 . ?
C14 C13 1.388(12) . ?
C14 C18 1.518(10) . ?
C4 C3 1.451(12) . ?
C4 C5 1.376(11) . ?
C4 C9 1.465(12) . ?
C13 H13 0.9500 . ?
C1 C2 1.455(13) . ?
C1 C5 1.458(12) . ?
C1 C6 1.533(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C3 C2 1.374(11) . ?
C3 C8 1.490(12) . ?
C2 C7 1.499(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C5 C10 1.522(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C33 C32 1.375(15) . ?
C33 C34 1.369(16) . ?
C33 F2 1.314(19) . ?
C32 C37 1.377(14) . ?
C32 F3 1.315(18) . ?
C37 H37 0.9500 . ?
C37 C36 1.375(16) . ?
C36 H36 0.9500 . ?
C36 C35 1.370(17) . ?
C35 H35 0.9500 . ?
C35 C34 1.377(16) . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sb1 C29 87.0(2) . . ?
F1 Sb1 C1 99.3(3) . . ?
F1 Sb1 C2 93.5(2) . . ?
F1 Sb1 C5 133.4(3) . . ?
C29 Sb1 C2 139.2(3) . . ?
C29 Sb1 C5 98.8(3) . . ?
C1 Sb1 C29 105.8(3) . . ?
C1 Sb1 C2 33.9(3) . . ?
C1 Sb1 C5 34.6(3) . . ?
C5 Sb1 C2 53.2(3) . . ?
C29 N2 C11 128.0(5) . . ?
C29 N2 C31 109.3(6) . . ?
C31 N2 C11 122.6(6) . . ?
C30 N1 C20 124.5(6) . . ?
C29 N1 C20 125.3(5) . . ?
C29 N1 C30 110.1(6) . . ?
F7 C42 C43 121.7(6) . . ?
F7 C42 C41 119.1(5) . . ?
C43 C42 C41 119.2(6) . . ?
F8 C43 C42 116.3(5) . . ?
F8 C43 C38 118.3(5) . . ?
C42 C43 C38 125.3(6) . . ?
C43 C38 B1 119.3(5) . . ?
C39 C38 C43 112.6(5) . . ?
C39 C38 B1 126.7(5) . . ?
F4 C39 C38 121.2(5) . . ?
F4 C39 C40 114.3(5) . . ?
C40 C39 C38 124.4(6) . . ?
F22 C60 C61 120.1(6) . . ?
F22 C60 C59 120.5(6) . . ?
C59 C60 C61 119.5(6) . . ?
C61 C56 C57 113.4(5) . . ?
C61 C56 B1 127.3(5) . . ?
C57 C56 B1 119.0(5) . . ?
F23 C61 C60 114.6(5) . . ?
F23 C61 C56 121.4(5) . . ?
C56 C61 C60 124.0(6) . . ?
C55 C50 B1 119.0(5) . . ?
C51 C50 C55 113.6(5) . . ?
C51 C50 B1 127.1(5) . . ?
F9 C45 C44 121.4(5) . . ?
F9 C45 C46 115.0(6) . . ?
C44 C45 C46 123.6(6) . . ?
C45 C44 C49 113.5(6) . . ?
C45 C44 B1 125.8(5) . . ?
C49 C44 B1 119.9(5) . . ?
F18 C55 C50 119.5(5) . . ?
F18 C55 C54 115.6(6) . . ?
C54 C55 C50 125.0(6) . . ?
C25 C20 N1 119.0(6) . . ?
C25 C20 C21 122.6(6) . . ?
C21 C20 N1 118.4(6) . . ?
F13 C49 C44 118.7(5) . . ?
F13 C49 C48 115.9(6) . . ?
C48 C49 C44 125.4(6) . . ?
F19 C57 C56 119.1(5) . . ?
F19 C57 C58 116.2(5) . . ?
C58 C57 C56 124.7(6) . . ?
F10 C46 C45 120.0(7) . . ?
F10 C46 C47 120.2(6) . . ?
C47 C46 C45 119.7(6) . . ?
C16 C11 N2 119.1(6) . . ?
C16 C11 C12 122.7(6) . . ?
C12 C11 N2 117.9(6) . . ?
F5 C40 C39 120.5(6) . . ?
F5 C40 C41 119.3(6) . . ?
C41 C40 C39 120.2(6) . . ?
F20 C58 C57 121.2(6) . . ?
F20 C58 C59 119.3(6) . . ?
C57 C58 C59 119.4(6) . . ?
F14 C51 C50 121.6(5) . . ?
F14 C51 C52 115.3(6) . . ?
C50 C51 C52 123.0(6) . . ?
F17 C54 C55 120.5(7) . . ?
C53 C54 F17 120.1(6) . . ?
C53 C54 C55 119.4(7) . . ?
F6 C41 C42 120.8(6) . . ?
F6 C41 C40 120.9(6) . . ?
C40 C41 C42 118.3(6) . . ?
C20 C25 C28 121.7(6) . . ?
C24 C25 C20 117.3(6) . . ?
C24 C25 C28 120.9(6) . . ?
C11 C16 C15 117.3(6) . . ?
C11 C16 C19 121.8(6) . . ?
C15 C16 C19 120.8(6) . . ?
F21 C59 C60 120.4(6) . . ?
F21 C59 C58 120.6(6) . . ?
C60 C59 C58 119.0(6) . . ?
N1 C30 H30 126.7 . . ?
C31 C30 N1 106.6(6) . . ?
C31 C30 H30 126.7 . . ?
F12 C48 C49 121.6(6) . . ?
F12 C48 C47 119.8(6) . . ?
C49 C48 C47 118.5(6) . . ?
C22 C23 C27 120.5(7) . . ?
C24 C23 C22 119.0(6) . . ?
C24 C23 C27 120.5(7) . . ?
F11 C47 C46 120.2(7) . . ?
F11 C47 C48 120.5(7) . . ?
C46 C47 C48 119.3(6) . . ?
N2 C29 Sb1 137.9(4) . . ?
N1 C29 Sb1 114.1(4) . . ?
N1 C29 N2 106.2(5) . . ?
F16 C53 C54 120.7(7) . . ?
F16 C53 C52 120.1(7) . . ?
C54 C53 C52 119.2(6) . . ?
N2 C31 H31 126.1 . . ?
C30 C31 N2 107.8(6) . . ?
C30 C31 H31 126.1 . . ?
C16 C15 H15 119.1 . . ?
C14 C15 C16 121.8(7) . . ?
C14 C15 H15 119.1 . . ?
C23 C22 H22 119.0 . . ?
C21 C22 C23 121.9(7) . . ?
C21 C22 H22 119.0 . . ?
F15 C52 C51 120.4(7) . . ?
F15 C52 C53 119.8(6) . . ?
C53 C52 C51 119.8(6) . . ?
C11 C12 C13 117.4(7) . . ?
C11 C12 C17 122.6(7) . . ?
C13 C12 C17 120.0(7) . . ?
C20 C21 C26 121.4(7) . . ?
C22 C21 C20 117.4(7) . . ?
C22 C21 C26 121.1(7) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C24 H24 119.2 . . ?
C23 C24 C25 121.7(6) . . ?
C23 C24 H24 119.2 . . ?
C15 C14 C13 119.4(7) . . ?
C15 C14 C18 121.5(8) . . ?
C13 C14 C18 119.1(8) . . ?
C38 B1 C56 113.3(5) . . ?
C38 B1 C50 100.2(4) . . ?
C38 B1 C44 115.6(5) . . ?
C56 B1 C50 112.9(5) . . ?
C44 B1 C56 100.6(4) . . ?
C44 B1 C50 114.9(5) . . ?
C3 C4 C9 123.5(7) . . ?
C5 C4 C3 107.5(7) . . ?
C5 C4 C9 128.7(8) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(7) . . ?
C14 C13 H13 119.4 . . ?
C2 C1 Sb1 87.3(5) . . ?
C2 C1 C5 105.1(7) . . ?
C2 C1 C6 122.6(8) . . ?
C5 C1 Sb1 85.0(5) . . ?
C5 C1 C6 125.5(8) . . ?
C6 C1 Sb1 119.1(5) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C3 C8 123.6(7) . . ?
C2 C3 C4 109.1(8) . . ?
C2 C3 C8 127.3(9) . . ?
C1 C2 Sb1 58.9(4) . . ?
C1 C2 C7 123.7(8) . . ?
C3 C2 Sb1 90.5(5) . . ?
C3 C2 C1 108.6(8) . . ?
C3 C2 C7 127.7(9) . . ?
C7 C2 Sb1 116.3(5) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C5 Sb1 91.2(5) . . ?
C4 C5 C1 109.4(8) . . ?
C4 C5 C10 127.1(8) . . ?
C1 C5 Sb1 60.4(4) . . ?
C1 C5 C10 123.5(7) . . ?
C10 C5 Sb1 114.2(5) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C34 C33 C32 119.7(12) . . ?
F2 C33 C32 117.5(13) . . ?
F2 C33 C34 122.8(14) . . ?
C33 C32 C37 120.9(12) . . ?
F3 C32 C33 118.4(13) . . ?
F3 C32 C37 120.7(14) . . ?
C32 C37 H37 120.6 . . ?
C36 C37 C32 118.9(14) . . ?
C36 C37 H37 120.6 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.3(15) . . ?
C35 C36 H36 119.9 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.5(16) . . ?
C34 C35 H35 119.7 . . ?
C33 C34 C35 119.6(15) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?

_olex2_date_sample_data_collection 2019-10-03
_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 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.607
