# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2284089'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

# was louis39b

_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H16 F40 Sb4, C H2 Cl2'
_chemical_formula_sum            'C53 H18 Cl2 F40 Sb4'
_chemical_formula_weight         1972.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         C53H18Cl2F40Sb4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.5356(6)
_cell_length_b                   14.1129(5)
_cell_length_c                   17.7477(6)
_cell_angle_alpha                79.806(3)
_cell_angle_beta                 77.865(3)
_cell_angle_gamma                69.445(4)
_cell_volume                     3083.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21336
_cell_measurement_temperature    99.98(12)
_cell_measurement_theta_max      31.5940
_cell_measurement_theta_min      1.8040
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1868
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -2 0 0.0706
5 2 0 0.0706
1 0 -5 0.0402
0 5 3 0.0429
-1 -5 5 0.0155
-3 0 -5 0.0545
3 0 5 0.0545
-2 -2 5 0.0451

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
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
-4.9796 -1.9706 -0.0639 -0.2405 -0.0674 -0.0936
4.9796 1.9706 0.0639 0.2405 0.0674 0.0936
1.0246 -0.0037 -4.9512 0.0046 0.0732 0.2081
-0.0100 4.9798 2.9622 0.0737 -0.2717 -0.0261
-1.0322 -4.9764 4.9682 -0.0546 0.1746 -0.2999
-2.9567 0.0135 -5.0078 -0.1718 -0.0601 0.1626
2.9567 -0.0135 5.0078 0.1718 0.0601 -0.1626
-2.0229 -1.9841 4.9438 -0.0687 -0.0074 -0.2562

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68786
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.081
_diffrn_reflns_theta_min         1.551
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  87.00   1.00   36.30    --   26.50-130.00 171.71   78
  2  ω    -42.00  48.00   1.00   36.30    --   26.50 -57.00 -90.00   90
  3  ω      5.00  95.00   1.00   36.30    --   26.50  57.00-120.00   90
  4  ω     39.00 102.00   1.00   36.30    --   26.50 178.00 -30.00   63
  5  ω    -18.00  99.00   1.00   36.30    --   26.50  19.00 120.00  117
  6  ω      1.00  99.00   1.00   36.30    --   26.50  38.00-180.00   98
  7  ω      9.00  88.00   1.00   36.30    --   26.50-132.00 -12.38   79
  8  ω     -4.00  42.00   1.00   36.30    --   26.50  77.00 -30.00   46
  9  ω     -4.00  42.00   1.00   36.30    --   26.50  77.00  90.00   46
 10  ω     -4.00  42.00   1.00   36.30    --   26.50  77.00  30.00   46
 11  ω    -42.00  48.00   1.00   36.30    --   26.50 -57.00   0.00   90
 12  ω     -4.00  42.00   1.00   36.30    --   26.50  77.00-180.00   46
 13  ω    -46.00  42.00   1.00   36.30    --   26.50   0.00  30.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0442332000
_diffrn_orient_matrix_UB_12      0.0100027000
_diffrn_orient_matrix_UB_13      0.0082259000
_diffrn_orient_matrix_UB_21      0.0333606000
_diffrn_orient_matrix_UB_22      -0.0498340000
_diffrn_orient_matrix_UB_23      -0.0078392000
_diffrn_orient_matrix_UB_31      0.0120678000
_diffrn_orient_matrix_UB_32      0.0182957000
_diffrn_orient_matrix_UB_33      -0.0395411000
_diffrn_oxdiff_digest_frames     
;
01dd7afc8f9235ca4776c9016ae5ca09b900027c33f
;
_diffrn_oxdiff_digest_hkl        
;
0168a5920578e03a514a5763f5e5f22b592c0d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13324
_reflns_number_total             18108
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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         2.078
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         18108
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.055
_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)+(0.0538P)²+15.2446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1428
_refine_special_details          
"Disorder of one C2F5 group over two sites in ratio 60:40. Bondlength and angles were restrained using a well defined fragment. The ADP's were restrained with SIMU. The solvent CH2Cl2 is also disordered in ratio 81:19. Bondlength were restrained with SADI, ADP's of the carbon with EADP."
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1A-C53A \\sim Cl1B-C53B \\sim Cl2A-C53A \\sim Cl2B-C53B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F36A \\sim F37A \\sim F38A \\sim F39A \\sim F40A \\sim C51A \\sim C52A: within
2A with sigma of 0.0001 and sigma for terminal atoms of 0.0002
F36B \\sim F37B \\sim F38B \\sim F39B \\sim F40B \\sim C51B \\sim C52B: within
2A with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(F38A) = Uanis(F38B)
Uanis(F40B) = Uanis(F40A)
Uanis(F39B) = Uanis(F39A)
Uanis(F36A) = Uanis(F36B)
Uanis(F37A) = Uanis(F37B)
Uanis(C53A) = Uanis(C53B)
Uanis(Cl1B) = Uanis(Cl2B)
4. Others
 Sof(C51B)=Sof(F36B)=Sof(F37B)=Sof(F38B)=Sof(F39B)=Sof(F40B)=Sof(C52B)=1-FVAR(1)
 Sof(C51A)=Sof(F36A)=Sof(F37A)=Sof(F38A)=Sof(F39A)=Sof(F40A)=Sof(C52A)=FVAR(1)
 Sof(Cl1B)=Sof(Cl2B)=Sof(C53B)=Sof(H53C)=Sof(H53D)=1-FVAR(2)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C53A)=Sof(H53A)=Sof(H53B)=FVAR(2)
5.a Free rotating group:
 C51A(F36A,F37A,F38A,F39A,F40A,C52A), C51B(F36B,F37B,F38B,F39B,F40B,C52B)
5.b Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C29(H29), C36(H36)
5.c Secondary CH2 refined with riding coordinates:
 C53A(H53A,H53B), C53B(H53C,H53D)
5.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C32(H32), C33(H33),
 C34(H34), C38(H38), C39(H39), C40(H40)
;
_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 0.50983(3) 0.31199(3) 0.82285(2) 0.02624(8) Uani 1 1 d . . . . .
Sb2 Sb 0.06874(3) 0.53872(3) 0.80966(2) 0.02686(8) Uani 1 1 d . . . . .
Sb3 Sb 0.51092(3) 0.01196(3) 0.82699(2) 0.02663(8) Uani 1 1 d . . . . .
Sb4 Sb 0.06328(3) 0.14168(4) 0.81460(2) 0.03889(11) Uani 1 1 d . . . . .
F1 F 0.6607(3) 0.4343(3) 0.7994(2) 0.0430(8) Uani 1 1 d . . . . .
F2 F 0.7394(3) 0.2840(3) 0.7618(2) 0.0457(9) Uani 1 1 d . . . . .
F3 F 0.8021(3) 0.3127(3) 0.8906(2) 0.0448(9) Uani 1 1 d . . . . .
F4 F 0.7260(3) 0.1980(3) 0.9094(2) 0.0425(8) Uani 1 1 d . . . . .
F5 F 0.6412(3) 0.3426(3) 0.9506(2) 0.0454(9) Uani 1 1 d . . . . .
F6 F 0.4526(3) 0.5440(3) 0.8012(2) 0.0446(9) Uani 1 1 d . . . . .
F7 F 0.3257(3) 0.4887(3) 0.7920(2) 0.0452(9) Uani 1 1 d . . . . .
F8 F 0.4282(4) 0.4841(3) 0.9560(2) 0.0608(12) Uani 1 1 d . . . . .
F9 F 0.3044(4) 0.4278(3) 0.9459(2) 0.0626(12) Uani 1 1 d . . . . .
F10 F 0.2830(3) 0.5865(3) 0.9182(2) 0.0568(11) Uani 1 1 d . . . . .
F11 F -0.0039(4) 0.7430(3) 0.8545(2) 0.0503(10) Uani 1 1 d . . . . .
F12 F -0.0798(3) 0.7492(3) 0.7566(2) 0.0437(8) Uani 1 1 d . . . . .
F13 F 0.0616(4) 0.8536(3) 0.7307(3) 0.0597(11) Uani 1 1 d . . . . .
F14 F 0.1025(3) 0.7334(3) 0.6591(2) 0.0489(9) Uani 1 1 d . . . . .
F15 F 0.1875(3) 0.7125(4) 0.7534(3) 0.0613(12) Uani 1 1 d . . . . .
F16 F -0.0770(3) 0.4324(3) 0.7940(2) 0.0482(9) Uani 1 1 d . . . . .
F17 F -0.1406(3) 0.5905(3) 0.7492(2) 0.0457(9) Uani 1 1 d . . . . .
F18 F -0.1252(3) 0.4833(3) 0.9395(2) 0.0523(10) Uani 1 1 d . . . . .
F19 F -0.2617(3) 0.5436(3) 0.8813(3) 0.0528(10) Uani 1 1 d . . . . .
F20 F -0.1810(3) 0.6420(3) 0.8978(2) 0.0461(9) Uani 1 1 d . . . . .
F21 F 0.6832(3) 0.0972(2) 0.77844(19) 0.0356(7) Uani 1 1 d . . . . .
F22 F 0.7404(3) -0.0560(3) 0.74332(18) 0.0342(7) Uani 1 1 d . . . . .
F23 F 0.8370(3) -0.0256(3) 0.8558(2) 0.0482(9) Uani 1 1 d . . . . .
F24 F 0.7571(3) -0.1375(3) 0.8902(2) 0.0420(8) Uani 1 1 d . . . . .
F25 F 0.6842(3) 0.0109(3) 0.9309(2) 0.0434(8) Uani 1 1 d . . . . .
F26 F 0.6404(3) -0.2084(2) 0.80255(19) 0.0357(7) Uani 1 1 d . . . . .
F27 F 0.4738(3) -0.1688(3) 0.78987(19) 0.0367(7) Uani 1 1 d . . . . .
F28 F 0.5781(4) -0.1946(4) 0.9585(2) 0.0607(12) Uani 1 1 d . . . . .
F29 F 0.4154(3) -0.1569(3) 0.9450(2) 0.0478(9) Uani 1 1 d . . . . .
F30 F 0.5279(4) -0.3020(3) 0.9167(2) 0.0595(12) Uani 1 1 d . . . . .
F31 F 0.2807(3) -0.0119(3) 0.8354(4) 0.093(2) Uani 1 1 d . . . . .
F32 F 0.2014(5) -0.0574(4) 0.7623(3) 0.0780(16) Uani 1 1 d . . . . .
F33 F 0.1424(6) -0.0479(4) 0.9599(3) 0.094(2) Uani 1 1 d . . . . .
F34 F 0.2193(5) -0.1768(4) 0.8977(4) 0.0888(18) Uani 1 1 d . . . . .
F35 F 0.0582(4) -0.0897(4) 0.8890(3) 0.0734(14) Uani 1 1 d . . . . .
C1 C 0.5386(4) 0.3596(3) 0.5532(3) 0.0221(9) Uani 1 1 d . . . . .
C2 C 0.4600(4) 0.3592(3) 0.5135(3) 0.0212(9) Uani 1 1 d . . . . .
C3 C 0.3538(4) 0.3451(3) 0.5531(3) 0.0204(9) Uani 1 1 d . . . . .
H3 H 0.339816 0.361193 0.607828 0.024 Uiso 1 1 calc R . . . .
C4 C 0.2673(4) 0.4230(3) 0.5104(3) 0.0202(9) Uani 1 1 d . . . . .
C5 C 0.1710(4) 0.4867(4) 0.5479(3) 0.0223(9) Uani 1 1 d . . . . .
C6 C 0.0959(4) 0.5552(4) 0.5040(3) 0.0297(11) Uani 1 1 d . . . . .
H6 H 0.030476 0.597710 0.529390 0.036 Uiso 1 1 calc R . . . .
C7 C 0.1159(4) 0.5615(4) 0.4245(3) 0.0322(12) Uani 1 1 d . . . . .
H7 H 0.064016 0.607810 0.395221 0.039 Uiso 1 1 calc R . . . .
C8 C 0.2114(4) 0.5007(4) 0.3870(3) 0.0248(10) Uani 1 1 d . . . . .
H8 H 0.225587 0.505913 0.331902 0.030 Uiso 1 1 calc R . . . .
C9 C 0.2864(4) 0.4320(3) 0.4300(3) 0.0215(9) Uani 1 1 d . . . . .
C10 C 0.3929(4) 0.3655(4) 0.3921(3) 0.0227(9) Uani 1 1 d . . . . .
H10 H 0.405890 0.394439 0.336709 0.027 Uiso 1 1 calc R . . . .
C11 C 0.4787(4) 0.3700(3) 0.4321(3) 0.0210(9) Uani 1 1 d . . . . .
C12 C 0.5729(4) 0.3818(4) 0.3922(3) 0.0246(10) Uani 1 1 d . . . . .
H12 H 0.585117 0.389010 0.337139 0.030 Uiso 1 1 calc R . . . .
C13 C 0.6506(4) 0.3835(4) 0.4316(3) 0.0279(10) Uani 1 1 d . . . . .
H13 H 0.715202 0.392527 0.403577 0.033 Uiso 1 1 calc R . . . .
C14 C 0.6335(4) 0.3718(4) 0.5118(3) 0.0255(10) Uani 1 1 d . . . . .
H14 H 0.686921 0.372202 0.538769 0.031 Uiso 1 1 calc R . . . .
C15 C 0.5250(4) 0.3470(4) 0.6356(3) 0.0237(9) Uani 1 1 d . . . . .
C16 C 0.5211(4) 0.3374(4) 0.7050(3) 0.0286(10) Uani 1 1 d . . . . .
C17 C 0.6651(5) 0.3368(4) 0.8180(3) 0.0322(11) Uani 1 1 d . . . . .
C18 C 0.7099(5) 0.2969(5) 0.8931(3) 0.0339(12) Uani 1 1 d . . . . .
C19 C 0.4065(5) 0.4732(4) 0.8326(3) 0.0318(11) Uani 1 1 d . . . . .
C20 C 0.3545(5) 0.4943(5) 0.9141(4) 0.0435(15) Uani 1 1 d . . . . .
C21 C 0.1474(4) 0.4896(4) 0.6304(3) 0.0245(10) Uani 1 1 d . . . . .
C22 C 0.1181(4) 0.5067(4) 0.6963(3) 0.0310(11) Uani 1 1 d . . . . .
C23 C -0.0916(5) 0.5293(4) 0.8063(3) 0.0314(11) Uani 1 1 d . . . . .
C24 C -0.1674(5) 0.5502(5) 0.8823(4) 0.0367(13) Uani 1 1 d . . . . .
C25 C 0.0140(5) 0.7083(4) 0.7840(3) 0.0350(12) Uani 1 1 d . . . . .
C26 C 0.0920(5) 0.7533(5) 0.7305(4) 0.0406(14) Uani 1 1 d . . . . .
C27 C 0.5378(4) 0.0897(3) 0.5586(3) 0.0221(9) Uani 1 1 d . . . . .
C28 C 0.4617(4) 0.1628(3) 0.5173(3) 0.0206(9) Uani 1 1 d . . . . .
C29 C 0.3540(4) 0.2306(3) 0.5549(3) 0.0217(9) Uani 1 1 d . . . . .
H29 H 0.339757 0.201974 0.610210 0.026 Uiso 1 1 calc R . . . .
C30 C 0.2705(4) 0.2249(3) 0.5130(3) 0.0213(9) Uani 1 1 d . . . . .
C31 C 0.1773(4) 0.2055(4) 0.5512(3) 0.0264(10) Uani 1 1 d . . . . .
C32 C 0.1061(4) 0.1963(4) 0.5071(3) 0.0280(10) Uani 1 1 d . . . . .
H32 H 0.042361 0.183272 0.532776 0.034 Uiso 1 1 calc R . . . .
C33 C 0.1283(4) 0.2060(4) 0.4275(3) 0.0281(10) Uani 1 1 d . . . . .
H33 H 0.080269 0.199164 0.398386 0.034 Uiso 1 1 calc R . . . .
C34 C 0.2210(4) 0.2259(4) 0.3897(3) 0.0265(10) Uani 1 1 d . . . . .
H34 H 0.235653 0.233672 0.334619 0.032 Uiso 1 1 calc R . . . .
C35 C 0.2923(4) 0.2345(3) 0.4320(3) 0.0228(9) Uani 1 1 d . . . . .
C36 C 0.3965(4) 0.2506(3) 0.3938(3) 0.0213(9) Uani 1 1 d . . . . .
H36 H 0.411702 0.234428 0.339029 0.026 Uiso 1 1 calc R . . . .
C37 C 0.4834(4) 0.1750(4) 0.4363(3) 0.0228(9) Uani 1 1 d . . . . .
C38 C 0.5807(4) 0.1197(4) 0.3972(3) 0.0246(9) Uani 1 1 d . . . . .
H38 H 0.595025 0.129099 0.342175 0.029 Uiso 1 1 calc R . . . .
C39 C 0.6576(4) 0.0506(4) 0.4385(3) 0.0271(10) Uani 1 1 d . . . . .
H39 H 0.725448 0.014191 0.411812 0.033 Uiso 1 1 calc R . . . .
C40 C 0.6354(4) 0.0348(4) 0.5182(3) 0.0246(10) Uani 1 1 d . . . . .
H40 H 0.687426 -0.014320 0.546018 0.029 Uiso 1 1 calc R . . . .
C41 C 0.5184(4) 0.0666(4) 0.6410(3) 0.0250(10) Uani 1 1 d . . . . .
C42 C 0.5098(4) 0.0403(4) 0.7098(3) 0.0290(11) Uani 1 1 d . . . . .
C43 C 0.6834(4) -0.0009(4) 0.8019(3) 0.0295(11) Uani 1 1 d . . . . .
C44 C 0.7436(4) -0.0391(4) 0.8707(3) 0.0331(12) Uani 1 1 d . . . . .
C45 C 0.5395(4) -0.1554(4) 0.8320(3) 0.0297(11) Uani 1 1 d . . . . .
C46 C 0.5148(5) -0.2041(5) 0.9138(3) 0.0384(13) Uani 1 1 d . . . . .
C47 C 0.1527(4) 0.1902(4) 0.6340(3) 0.0274(10) Uani 1 1 d . . . . .
C48 C 0.1292(5) 0.1726(5) 0.7018(3) 0.0389(13) Uani 1 1 d . . . . .
C49 C 0.1849(6) -0.0131(5) 0.8265(5) 0.0482(16) Uani 1 1 d . . . . .
C50 C 0.1520(7) -0.0840(6) 0.8944(5) 0.061(2) Uani 1 1 d . . . . .
C51A C 0.1552(5) 0.2145(4) 0.8591(2) 0.0811(6) Uani 0.598(6) 1 d . U P A 1
F36A F 0.2620(5) 0.1699(5) 0.8515(4) 0.0810(6) Uani 0.598(6) 1 d G U P A 1
F37A F 0.1350(6) 0.3079(5) 0.8184(3) 0.0811(6) Uani 0.598(6) 1 d G U P A 1
F38A F 0.1623(6) 0.2831(4) 0.9692(3) 0.0810(6) Uani 0.598(6) 1 d G U P A 1
F39A F 0.1219(7) 0.1452(4) 0.9899(3) 0.0811(6) Uani 0.598(6) 1 d G U P A 1
F40A F 0.0079(5) 0.2868(5) 0.9517(4) 0.0812(6) Uani 0.598(6) 1 d G U P A 1
C52A C 0.1113(5) 0.2327(3) 0.9448(2) 0.0811(6) Uani 0.598(6) 1 d G U P A 1
C51B C 0.1682(7) 0.2228(6) 0.8458(4) 0.0811(6) Uani 0.402(6) 1 d . U P A 2
F36B F 0.2702(8) 0.1839(7) 0.8111(5) 0.0810(6) Uani 0.402(6) 1 d G U P A 2
F37B F 0.1323(9) 0.3228(7) 0.8194(4) 0.0811(6) Uani 0.402(6) 1 d G U P A 2
F38B F 0.2336(9) 0.2620(7) 0.9457(5) 0.0810(6) Uani 0.402(6) 1 d G U P A 2
F39B F 0.1962(10) 0.1225(5) 0.9664(5) 0.0811(6) Uani 0.402(6) 1 d G U P A 2
F40B F 0.0691(9) 0.2664(7) 0.9674(5) 0.0812(6) Uani 0.402(6) 1 d G U P A 2
C52B C 0.1674(8) 0.2182(5) 0.9334(4) 0.0811(6) Uani 0.402(6) 1 d G U P A 2
Cl1A Cl 0.8610(2) 0.1314(3) 0.50311(18) 0.0650(9) Uani 0.810(7) 1 d D . P B 1
Cl2A Cl 0.9183(2) 0.0800(3) 0.65734(15) 0.0767(12) Uani 0.810(7) 1 d D . P B 1
Cl1B Cl 0.8981(19) 0.076(2) 0.4921(12) 0.110(6) Uani 0.190(7) 1 d D . P B 2
Cl2B Cl 0.8552(16) 0.1710(18) 0.6324(11) 0.110(6) Uani 0.190(7) 1 d D . P B 2
C53A C 0.8139(8) 0.1215(14) 0.6022(5) 0.088(5) Uani 0.810(7) 1 d D . P B 1
H53A H 0.773378 0.072865 0.614709 0.106 Uiso 0.810(7) 1 calc R . P B 1
H53B H 0.764330 0.188678 0.616407 0.106 Uiso 0.810(7) 1 calc R . P B 1
C53B C 0.853(4) 0.067(3) 0.5922(15) 0.088(5) Uani 0.190(7) 1 d D . P B 2
H53C H 0.898501 0.003174 0.617464 0.106 Uiso 0.190(7) 1 calc R . P B 2
H53D H 0.778775 0.064811 0.602267 0.106 Uiso 0.190(7) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C16 2.041(5) . ?
Sb1 C17 2.232(6) . ?
Sb1 C19 2.229(6) . ?
Sb2 C22 2.060(6) . ?
Sb2 C23 2.234(6) . ?
Sb2 C25 2.235(6) . ?
Sb3 C42 2.050(5) . ?
Sb3 C43 2.230(5) . ?
Sb3 C45 2.244(6) . ?
Sb4 C48 2.051(6) . ?
Sb4 C49 2.232(7) . ?
Sb4 C51A 2.198(5) . ?
Sb4 C51B 2.309(8) . ?
F1 C17 1.339(7) . ?
F2 C17 1.370(7) . ?
F3 C18 1.333(7) . ?
F4 C18 1.323(7) . ?
F5 C18 1.317(7) . ?
F6 C19 1.339(7) . ?
F7 C19 1.367(6) . ?
F8 C20 1.320(8) . ?
F9 C20 1.325(8) . ?
F10 C20 1.324(7) . ?
F11 C25 1.367(7) . ?
F12 C25 1.351(7) . ?
F13 C26 1.328(7) . ?
F14 C26 1.314(8) . ?
F15 C26 1.336(7) . ?
F16 C23 1.362(7) . ?
F17 C23 1.336(6) . ?
F18 C24 1.331(7) . ?
F19 C24 1.316(7) . ?
F20 C24 1.314(7) . ?
F21 C43 1.373(6) . ?
F22 C43 1.345(6) . ?
F23 C44 1.309(7) . ?
F24 C44 1.327(7) . ?
F25 C44 1.339(7) . ?
F26 C45 1.348(6) . ?
F27 C45 1.355(6) . ?
F28 C46 1.336(8) . ?
F29 C46 1.323(7) . ?
F30 C46 1.322(7) . ?
F31 C49 1.345(8) . ?
F32 C49 1.337(9) . ?
F33 C50 1.314(10) . ?
F34 C50 1.306(9) . ?
F35 C50 1.324(10) . ?
C1 C2 1.397(7) . ?
C1 C14 1.390(7) . ?
C1 C15 1.422(7) . ?
C2 C3 1.526(6) . ?
C2 C11 1.403(6) . ?
C3 H3 1.0000 . ?
C3 C4 1.527(6) . ?
C3 C29 1.609(7) . ?
C4 C5 1.404(6) . ?
C4 C9 1.386(6) . ?
C5 C6 1.397(7) . ?
C5 C21 1.436(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(6) . ?
C9 C10 1.509(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.506(7) . ?
C10 C36 1.600(7) . ?
C11 C12 1.373(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.206(7) . ?
C17 C18 1.515(8) . ?
C19 C20 1.501(8) . ?
C21 C22 1.193(7) . ?
C23 C24 1.518(8) . ?
C25 C26 1.503(9) . ?
C27 C28 1.403(6) . ?
C27 C40 1.392(7) . ?
C27 C41 1.429(7) . ?
C28 C29 1.524(6) . ?
C28 C37 1.398(7) . ?
C29 H29 1.0000 . ?
C29 C30 1.508(7) . ?
C30 C31 1.394(7) . ?
C30 C35 1.398(7) . ?
C31 C32 1.414(7) . ?
C31 C47 1.432(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(7) . ?
C35 C36 1.507(7) . ?
C36 H36 1.0000 . ?
C36 C37 1.515(6) . ?
C37 C38 1.382(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.205(7) . ?
C43 C44 1.524(7) . ?
C45 C46 1.514(7) . ?
C47 C48 1.184(8) . ?
C49 C50 1.522(11) . ?
C51A F36A 1.3465 . ?
C51A F37A 1.3517 . ?
C51A C52A 1.5431 . ?
F38A C52A 1.3231 . ?
F39A C52A 1.3281 . ?
F40A C52A 1.3297 . ?
C51B F36B 1.3475 . ?
C51B F37B 1.3511 . ?
C51B C52B 1.5432 . ?
F38B C52B 1.3227 . ?
F39B C52B 1.3279 . ?
F40B C52B 1.3299 . ?
Cl1A C53A 1.738(10) . ?
Cl2A C53A 1.760(9) . ?
Cl1B C53B 1.751(17) . ?
Cl2B C53B 1.752(17) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Sb1 C17 91.9(2) . . ?
C16 Sb1 C19 90.3(2) . . ?
C19 Sb1 C17 96.6(2) . . ?
C22 Sb2 C23 89.9(2) . . ?
C22 Sb2 C25 96.9(2) . . ?
C23 Sb2 C25 93.1(2) . . ?
C42 Sb3 C43 87.9(2) . . ?
C42 Sb3 C45 94.5(2) . . ?
C43 Sb3 C45 95.4(2) . . ?
C48 Sb4 C49 92.5(3) . . ?
C48 Sb4 C51A 92.4(2) . . ?
C48 Sb4 C51B 85.4(3) . . ?
C49 Sb4 C51B 94.3(3) . . ?
C51A Sb4 C49 93.8(2) . . ?
C2 C1 C15 121.8(4) . . ?
C14 C1 C2 119.7(4) . . ?
C14 C1 C15 118.5(4) . . ?
C1 C2 C3 124.0(4) . . ?
C1 C2 C11 119.3(4) . . ?
C11 C2 C3 116.7(4) . . ?
C2 C3 H3 108.4 . . ?
C2 C3 C4 106.9(4) . . ?
C2 C3 C29 112.6(4) . . ?
C4 C3 H3 108.4 . . ?
C4 C3 C29 112.1(4) . . ?
C29 C3 H3 108.4 . . ?
C5 C4 C3 123.7(4) . . ?
C9 C4 C3 117.6(4) . . ?
C9 C4 C5 118.7(4) . . ?
C4 C5 C21 123.1(4) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 C21 117.1(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(5) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C8 121.1(4) . . ?
C4 C9 C10 116.9(4) . . ?
C8 C9 C10 122.0(4) . . ?
C9 C10 H10 108.2 . . ?
C9 C10 C36 112.6(4) . . ?
C11 C10 C9 108.2(4) . . ?
C11 C10 H10 108.2 . . ?
C11 C10 C36 111.3(4) . . ?
C36 C10 H10 108.2 . . ?
C2 C11 C10 117.2(4) . . ?
C12 C11 C2 120.1(4) . . ?
C12 C11 C10 122.7(4) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.1 . . ?
C1 C14 H14 119.8 . . ?
C13 C14 C1 120.5(5) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C1 174.9(5) . . ?
C15 C16 Sb1 175.4(5) . . ?
F1 C17 Sb1 113.8(4) . . ?
F1 C17 F2 106.2(4) . . ?
F1 C17 C18 108.6(5) . . ?
F2 C17 Sb1 109.2(4) . . ?
F2 C17 C18 106.2(5) . . ?
C18 C17 Sb1 112.4(4) . . ?
F3 C18 C17 112.5(5) . . ?
F4 C18 F3 108.2(5) . . ?
F4 C18 C17 110.5(5) . . ?
F5 C18 F3 107.9(5) . . ?
F5 C18 F4 107.8(5) . . ?
F5 C18 C17 109.8(5) . . ?
F6 C19 Sb1 115.9(4) . . ?
F6 C19 F7 106.3(4) . . ?
F6 C19 C20 108.3(5) . . ?
F7 C19 Sb1 105.4(4) . . ?
F7 C19 C20 106.5(5) . . ?
C20 C19 Sb1 113.7(4) . . ?
F8 C20 F9 108.0(6) . . ?
F8 C20 F10 108.7(6) . . ?
F8 C20 C19 109.6(5) . . ?
F9 C20 C19 109.9(5) . . ?
F10 C20 F9 107.3(6) . . ?
F10 C20 C19 113.2(5) . . ?
C22 C21 C5 170.2(5) . . ?
C21 C22 Sb2 178.8(5) . . ?
F16 C23 Sb2 107.5(4) . . ?
F16 C23 C24 107.5(5) . . ?
F17 C23 Sb2 114.6(4) . . ?
F17 C23 F16 106.3(5) . . ?
F17 C23 C24 108.0(5) . . ?
C24 C23 Sb2 112.4(4) . . ?
F18 C24 C23 109.5(5) . . ?
F19 C24 F18 108.0(5) . . ?
F19 C24 C23 113.0(5) . . ?
F20 C24 F18 108.2(5) . . ?
F20 C24 F19 108.4(5) . . ?
F20 C24 C23 109.6(5) . . ?
F11 C25 Sb2 104.6(4) . . ?
F11 C25 C26 107.6(5) . . ?
F12 C25 Sb2 114.9(4) . . ?
F12 C25 F11 106.0(5) . . ?
F12 C25 C26 106.8(5) . . ?
C26 C25 Sb2 116.3(4) . . ?
F13 C26 F15 108.2(6) . . ?
F13 C26 C25 111.8(5) . . ?
F14 C26 F13 108.6(5) . . ?
F14 C26 F15 108.2(6) . . ?
F14 C26 C25 110.7(5) . . ?
F15 C26 C25 109.2(5) . . ?
C28 C27 C41 122.6(4) . . ?
C40 C27 C28 119.3(4) . . ?
C40 C27 C41 118.1(4) . . ?
C27 C28 C29 124.3(4) . . ?
C37 C28 C27 119.1(4) . . ?
C37 C28 C29 116.6(4) . . ?
C3 C29 H29 108.4 . . ?
C28 C29 C3 111.5(4) . . ?
C28 C29 H29 108.4 . . ?
C30 C29 C3 113.0(4) . . ?
C30 C29 C28 106.9(4) . . ?
C30 C29 H29 108.4 . . ?
C31 C30 C29 123.2(4) . . ?
C31 C30 C35 119.6(4) . . ?
C35 C30 C29 117.1(4) . . ?
C30 C31 C32 119.3(5) . . ?
C30 C31 C47 122.4(5) . . ?
C32 C31 C47 118.2(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.9(5) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C36 117.4(4) . . ?
C34 C35 C30 120.3(5) . . ?
C34 C35 C36 122.3(4) . . ?
C10 C36 H36 108.2 . . ?
C35 C36 C10 112.5(4) . . ?
C35 C36 H36 108.2 . . ?
C35 C36 C37 107.4(4) . . ?
C37 C36 C10 112.2(4) . . ?
C37 C36 H36 108.2 . . ?
C28 C37 C36 117.5(4) . . ?
C38 C37 C28 120.6(4) . . ?
C38 C37 C36 121.9(4) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(5) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C27 C40 H40 119.5 . . ?
C39 C40 C27 121.0(4) . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C27 174.5(5) . . ?
C41 C42 Sb3 169.7(5) . . ?
F21 C43 Sb3 104.4(3) . . ?
F21 C43 C44 106.4(4) . . ?
F22 C43 Sb3 114.3(4) . . ?
F22 C43 F21 106.8(4) . . ?
F22 C43 C44 108.1(4) . . ?
C44 C43 Sb3 116.0(4) . . ?
F23 C44 F24 109.2(5) . . ?
F23 C44 F25 109.1(5) . . ?
F23 C44 C43 112.6(5) . . ?
F24 C44 F25 108.2(5) . . ?
F24 C44 C43 109.1(5) . . ?
F25 C44 C43 108.6(4) . . ?
F26 C45 Sb3 113.5(4) . . ?
F26 C45 F27 107.2(4) . . ?
F26 C45 C46 107.6(4) . . ?
F27 C45 Sb3 108.8(3) . . ?
F27 C45 C46 106.9(5) . . ?
C46 C45 Sb3 112.5(4) . . ?
F28 C46 C45 110.1(5) . . ?
F29 C46 F28 106.5(5) . . ?
F29 C46 C45 110.4(5) . . ?
F30 C46 F28 108.2(5) . . ?
F30 C46 F29 108.6(5) . . ?
F30 C46 C45 112.8(5) . . ?
C48 C47 C31 175.4(6) . . ?
C47 C48 Sb4 169.6(5) . . ?
F31 C49 Sb4 113.5(4) . . ?
F31 C49 C50 106.3(6) . . ?
F32 C49 Sb4 109.5(5) . . ?
F32 C49 F31 106.4(6) . . ?
F32 C49 C50 107.0(6) . . ?
C50 C49 Sb4 113.7(5) . . ?
F33 C50 F35 108.3(8) . . ?
F33 C50 C49 109.7(7) . . ?
F34 C50 F33 108.3(7) . . ?
F34 C50 F35 107.2(7) . . ?
F34 C50 C49 113.6(8) . . ?
F35 C50 C49 109.6(6) . . ?
F36A C51A Sb4 117.8(3) . . ?
F36A C51A F37A 108.0 . . ?
F36A C51A C52A 108.5 . . ?
F37A C51A Sb4 104.4(3) . . ?
F37A C51A C52A 105.9 . . ?
C52A C51A Sb4 111.3(3) . . ?
F38A C52A C51A 110.8 . . ?
F38A C52A F39A 108.6 . . ?
F38A C52A F40A 108.9 . . ?
F39A C52A C51A 111.1 . . ?
F39A C52A F40A 108.1 . . ?
F40A C52A C51A 109.3 . . ?
F36B C51B Sb4 110.1(4) . . ?
F36B C51B F37B 108.0 . . ?
F36B C51B C52B 108.5 . . ?
F37B C51B Sb4 109.1(4) . . ?
F37B C51B C52B 106.0 . . ?
C52B C51B Sb4 115.0(4) . . ?
F38B C52B C51B 110.8 . . ?
F38B C52B F39B 108.5 . . ?
F38B C52B F40B 108.9 . . ?
F39B C52B C51B 111.1 . . ?
F39B C52B F40B 108.2 . . ?
F40B C52B C51B 109.3 . . ?
Cl1A C53A Cl2A 112.0(6) . . ?
Cl1A C53A H53A 109.2 . . ?
Cl1A C53A H53B 109.2 . . ?
Cl2A C53A H53A 109.2 . . ?
Cl2A C53A H53B 109.2 . . ?
H53A C53A H53B 107.9 . . ?
Cl1B C53B Cl2B 111.1(19) . . ?
Cl1B C53B H53C 109.4 . . ?
Cl1B C53B H53D 109.4 . . ?
Cl2B C53B H53C 109.4 . . ?
Cl2B C53B H53D 109.4 . . ?
H53C C53B H53D 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C17 C18 F3 -179.3(4) . . . . ?
Sb1 C17 C18 F4 59.7(5) . . . . ?
Sb1 C17 C18 F5 -59.1(5) . . . . ?
Sb1 C19 C20 F8 66.6(6) . . . . ?
Sb1 C19 C20 F9 -52.0(6) . . . . ?
Sb1 C19 C20 F10 -171.9(5) . . . . ?
Sb2 C23 C24 F18 -58.8(6) . . . . ?
Sb2 C23 C24 F19 -179.2(4) . . . . ?
Sb2 C23 C24 F20 59.8(6) . . . . ?
Sb2 C25 C26 F13 -167.7(4) . . . . ?
Sb2 C25 C26 F14 71.1(6) . . . . ?
Sb2 C25 C26 F15 -48.0(6) . . . . ?
Sb3 C43 C44 F23 -167.2(4) . . . . ?
Sb3 C43 C44 F24 71.5(5) . . . . ?
Sb3 C43 C44 F25 -46.3(6) . . . . ?
Sb3 C45 C46 F28 -61.3(5) . . . . ?
Sb3 C45 C46 F29 56.0(6) . . . . ?
Sb3 C45 C46 F30 177.7(4) . . . . ?
Sb4 C49 C50 F33 -63.7(8) . . . . ?
Sb4 C49 C50 F34 174.9(5) . . . . ?
Sb4 C49 C50 F35 55.0(8) . . . . ?
Sb4 C51A C52A F38A -175.5(3) . . . . ?
Sb4 C51A C52A F39A 63.7(3) . . . . ?
Sb4 C51A C52A F40A -55.5(3) . . . . ?
Sb4 C51B C52B F38B 176.9(5) . . . . ?
Sb4 C51B C52B F39B 56.2(5) . . . . ?
Sb4 C51B C52B F40B -63.1(5) . . . . ?
F1 C17 C18 F3 -52.5(6) . . . . ?
F1 C17 C18 F4 -173.5(5) . . . . ?
F1 C17 C18 F5 67.7(6) . . . . ?
F2 C17 C18 F3 61.4(6) . . . . ?
F2 C17 C18 F4 -59.7(6) . . . . ?
F2 C17 C18 F5 -178.4(5) . . . . ?
F6 C19 C20 F8 -63.9(6) . . . . ?
F6 C19 C20 F9 177.6(5) . . . . ?
F6 C19 C20 F10 57.7(7) . . . . ?
F7 C19 C20 F8 -177.8(5) . . . . ?
F7 C19 C20 F9 63.6(6) . . . . ?
F7 C19 C20 F10 -56.3(7) . . . . ?
F11 C25 C26 F13 -50.9(7) . . . . ?
F11 C25 C26 F14 -172.1(5) . . . . ?
F11 C25 C26 F15 68.8(6) . . . . ?
F12 C25 C26 F13 62.6(7) . . . . ?
F12 C25 C26 F14 -58.7(6) . . . . ?
F12 C25 C26 F15 -177.7(5) . . . . ?
F16 C23 C24 F18 59.4(6) . . . . ?
F16 C23 C24 F19 -61.1(6) . . . . ?
F16 C23 C24 F20 177.9(5) . . . . ?
F17 C23 C24 F18 173.8(5) . . . . ?
F17 C23 C24 F19 53.3(6) . . . . ?
F17 C23 C24 F20 -67.7(6) . . . . ?
F21 C43 C44 F23 -51.5(6) . . . . ?
F21 C43 C44 F24 -172.9(4) . . . . ?
F21 C43 C44 F25 69.4(6) . . . . ?
F22 C43 C44 F23 62.9(6) . . . . ?
F22 C43 C44 F24 -58.4(6) . . . . ?
F22 C43 C44 F25 -176.2(4) . . . . ?
F26 C45 C46 F28 64.5(6) . . . . ?
F26 C45 C46 F29 -178.2(5) . . . . ?
F26 C45 C46 F30 -56.5(7) . . . . ?
F27 C45 C46 F28 179.3(5) . . . . ?
F27 C45 C46 F29 -63.4(6) . . . . ?
F27 C45 C46 F30 58.4(6) . . . . ?
F31 C49 C50 F33 61.9(9) . . . . ?
F31 C49 C50 F34 -59.5(8) . . . . ?
F31 C49 C50 F35 -179.4(7) . . . . ?
F32 C49 C50 F33 175.3(7) . . . . ?
F32 C49 C50 F34 53.9(9) . . . . ?
F32 C49 C50 F35 -66.0(8) . . . . ?
C1 C2 C3 C4 136.6(4) . . . . ?
C1 C2 C3 C29 -100.0(5) . . . . ?
C1 C2 C11 C10 177.9(4) . . . . ?
C1 C2 C11 C12 -0.7(7) . . . . ?
C2 C1 C14 C13 -0.1(7) . . . . ?
C2 C3 C4 C5 -132.4(5) . . . . ?
C2 C3 C4 C9 46.5(5) . . . . ?
C2 C3 C29 C28 0.9(5) . . . . ?
C2 C3 C29 C30 -119.6(4) . . . . ?
C2 C11 C12 C13 -0.1(7) . . . . ?
C3 C2 C11 C10 -0.6(6) . . . . ?
C3 C2 C11 C12 -179.2(4) . . . . ?
C3 C4 C5 C6 -179.4(5) . . . . ?
C3 C4 C5 C21 4.4(7) . . . . ?
C3 C4 C9 C8 179.6(4) . . . . ?
C3 C4 C9 C10 -1.6(6) . . . . ?
C3 C29 C30 C31 -106.5(5) . . . . ?
C3 C29 C30 C35 76.9(5) . . . . ?
C4 C3 C29 C28 121.4(4) . . . . ?
C4 C3 C29 C30 1.0(5) . . . . ?
C4 C5 C6 C7 -0.7(8) . . . . ?
C4 C9 C10 C11 -45.0(6) . . . . ?
C4 C9 C10 C36 78.4(5) . . . . ?
C5 C4 C9 C8 -1.4(7) . . . . ?
C5 C4 C9 C10 177.3(4) . . . . ?
C5 C6 C7 C8 -0.7(9) . . . . ?
C6 C7 C8 C9 1.0(8) . . . . ?
C7 C8 C9 C4 0.1(8) . . . . ?
C7 C8 C9 C10 -178.6(5) . . . . ?
C8 C9 C10 C11 133.8(5) . . . . ?
C8 C9 C10 C36 -102.9(5) . . . . ?
C9 C4 C5 C6 1.7(7) . . . . ?
C9 C4 C5 C21 -174.5(5) . . . . ?
C9 C10 C11 C2 46.2(5) . . . . ?
C9 C10 C11 C12 -135.2(5) . . . . ?
C9 C10 C36 C35 0.7(5) . . . . ?
C9 C10 C36 C37 -120.6(4) . . . . ?
C10 C11 C12 C13 -178.7(4) . . . . ?
C10 C36 C37 C28 80.1(5) . . . . ?
C10 C36 C37 C38 -99.9(5) . . . . ?
C11 C2 C3 C4 -45.0(5) . . . . ?
C11 C2 C3 C29 78.5(5) . . . . ?
C11 C10 C36 C35 122.4(4) . . . . ?
C11 C10 C36 C37 1.1(5) . . . . ?
C11 C12 C13 C14 0.8(8) . . . . ?
C12 C13 C14 C1 -0.7(8) . . . . ?
C14 C1 C2 C3 179.2(4) . . . . ?
C14 C1 C2 C11 0.8(7) . . . . ?
C15 C1 C2 C3 -0.4(7) . . . . ?
C15 C1 C2 C11 -178.8(4) . . . . ?
C15 C1 C14 C13 179.5(5) . . . . ?
C21 C5 C6 C7 175.8(5) . . . . ?
C27 C28 C29 C3 104.4(5) . . . . ?
C27 C28 C29 C30 -131.6(5) . . . . ?
C27 C28 C37 C36 176.7(4) . . . . ?
C27 C28 C37 C38 -3.3(7) . . . . ?
C28 C27 C40 C39 -0.6(7) . . . . ?
C28 C29 C30 C31 130.4(5) . . . . ?
C28 C29 C30 C35 -46.1(5) . . . . ?
C28 C37 C38 C39 0.7(7) . . . . ?
C29 C3 C4 C5 103.8(5) . . . . ?
C29 C3 C4 C9 -77.3(5) . . . . ?
C29 C28 C37 C36 -2.6(6) . . . . ?
C29 C28 C37 C38 177.3(4) . . . . ?
C29 C30 C31 C32 -176.7(4) . . . . ?
C29 C30 C31 C47 0.6(7) . . . . ?
C29 C30 C35 C34 177.4(4) . . . . ?
C29 C30 C35 C36 -0.5(6) . . . . ?
C30 C31 C32 C33 0.2(8) . . . . ?
C30 C35 C36 C10 -78.0(5) . . . . ?
C30 C35 C36 C37 45.9(5) . . . . ?
C31 C30 C35 C34 0.7(7) . . . . ?
C31 C30 C35 C36 -177.2(4) . . . . ?
C31 C32 C33 C34 -0.5(8) . . . . ?
C32 C33 C34 C35 1.0(8) . . . . ?
C33 C34 C35 C30 -1.1(7) . . . . ?
C33 C34 C35 C36 176.8(4) . . . . ?
C34 C35 C36 C10 104.1(5) . . . . ?
C34 C35 C36 C37 -132.0(5) . . . . ?
C35 C30 C31 C32 -0.3(7) . . . . ?
C35 C30 C31 C47 177.0(5) . . . . ?
C35 C36 C37 C28 -44.0(6) . . . . ?
C35 C36 C37 C38 136.0(5) . . . . ?
C36 C10 C11 C2 -78.0(5) . . . . ?
C36 C10 C11 C12 100.6(5) . . . . ?
C36 C37 C38 C39 -179.4(5) . . . . ?
C37 C28 C29 C3 -76.3(5) . . . . ?
C37 C28 C29 C30 47.7(5) . . . . ?
C37 C38 C39 C40 2.1(8) . . . . ?
C38 C39 C40 C27 -2.1(8) . . . . ?
C40 C27 C28 C29 -177.4(4) . . . . ?
C40 C27 C28 C37 3.3(7) . . . . ?
C41 C27 C28 C29 4.5(7) . . . . ?
C41 C27 C28 C37 -174.8(5) . . . . ?
C41 C27 C40 C39 177.6(5) . . . . ?
C47 C31 C32 C33 -177.3(5) . . . . ?
F36A C51A C52A F38A 53.2 . . . . ?
F36A C51A C52A F39A -67.6 . . . . ?
F36A C51A C52A F40A 173.2 . . . . ?
F37A C51A C52A F38A -62.5 . . . . ?
F37A C51A C52A F39A 176.6 . . . . ?
F37A C51A C52A F40A 57.4 . . . . ?
F36B C51B C52B F38B 53.2 . . . . ?
F36B C51B C52B F39B -67.6 . . . . ?
F36B C51B C52B F40B 173.2 . . . . ?
F37B C51B C52B F38B -62.6 . . . . ?
F37B C51B C52B F39B 176.7 . . . . ?
F37B C51B C52B F40B 57.4 . . . . ?

_olex2_date_sample_data_collection 2022-03-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.516
_oxdiff_exptl_absorpt_empirical_full_min 0.778
####################################################################### 
# 
# 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_2xTMACl
_database_code_depnum_ccdc_archive 'CCDC 2284090'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

# was louis58

_audit_creation_date             2023-02-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H16 F40 Sb4, Cl, C4 H12 N, 2(C6 H6)'
_chemical_formula_sum            'C68 H40 Cl F40 N Sb4'
_chemical_formula_weight         2153.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         C68H42ClF40NSb4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   15.7731(2)
_cell_length_b                   21.2235(4)
_cell_length_c                   22.9543(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.695(2)
_cell_angle_gamma                90
_cell_volume                     7496.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42568
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      30.7900
_cell_measurement_theta_min      1.9720
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.581
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0612
1 0 1 0.0254
-1 0 1 0.0541
1 0 -1 0.0636
-1 -1 0 0.0903
0 -1 -1 0.1389
2 1 -1 0.0879
1 1 0 0.1229
0 -2 1 0.1209
0 2 -1 0.2064
2 -2 -1 0.0905
-1 2 2 0.1865

_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
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
-0.9991 0.0008 -0.9985 -0.0588 -0.0006 0.0172
0.9991 -0.0008 0.9985 0.0588 0.0006 -0.0172
-0.9990 0.0003 0.9991 -0.0275 0.0308 -0.0279
0.9990 -0.0003 -0.9991 0.0275 -0.0308 0.0279
-0.9991 -0.9989 -0.0003 -0.0371 0.0400 0.0162
-0.0000 -0.9992 -0.9994 -0.0096 0.0091 0.0440
1.9981 0.9986 -0.9988 0.0645 -0.0708 0.0117
0.9991 0.9989 0.0003 0.0371 -0.0400 -0.0162
0.0001 -1.9991 0.9975 0.0278 0.0654 0.0205
-0.0001 1.9991 -0.9975 -0.0278 -0.0654 -0.0205
1.9982 -1.9996 -1.0007 0.0827 0.0037 0.0763
-0.9991 1.9989 1.9992 -0.0239 -0.0031 -0.0934

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            117638
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.635
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1901
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -17.00   1.00  115.00    --  -18.43 -77.00  60.00   25
  2  ω     68.00  94.00   1.00  115.00    --   18.50 178.00   0.00   26
  3  ω    -33.00  88.00   1.00  115.00    --   18.50   0.00   0.00  121
  4  ω    -16.00  44.00   1.00  115.00    --   18.50 -38.00 120.00   60
  5  ω     21.00  68.00   1.00   75.00    --   26.04 -99.00 -60.00   47
  6  ω     -4.00  36.00   1.00   75.00    --   26.04  77.00 -30.00   40
  7  ω      5.00  95.00   1.00   75.00    --   26.04  57.00 150.00   90
  8  ω    -12.00  96.00   1.00   75.00    --   26.04  19.00   0.00  108
  9  ω    -43.00  43.00   1.00   75.00    --   26.04 -57.00   0.00   86
 10  ω     -3.00  42.00   1.00   75.00    --   26.04  77.00  30.00   45
 11  ω     -7.00  68.00   1.00   75.00    --   26.04 -99.00 120.00   75
 12  ω      5.00  92.00   1.00   75.00    --   26.04  57.00-120.00   87
 13  ω    -41.00  37.00   1.00   75.00    --   26.04 -57.00 -90.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0431901000
_diffrn_orient_matrix_UB_12      -0.0060788000
_diffrn_orient_matrix_UB_13      0.0157047000
_diffrn_orient_matrix_UB_21      -0.0151647000
_diffrn_orient_matrix_UB_22      -0.0248586000
_diffrn_orient_matrix_UB_23      0.0157116000
_diffrn_orient_matrix_UB_31      0.0053365000
_diffrn_orient_matrix_UB_32      -0.0215186000
_diffrn_orient_matrix_UB_33      -0.0225612000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12520
_reflns_number_total             14779
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.439
_refine_diff_density_min         -2.387
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1167
_refine_ls_number_reflns         14779
_refine_ls_number_restraints     704
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0885
_refine_ls_restrained_S_all      1.049
_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)+(0.1386P)²+83.9715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2426
_refine_ls_wR_factor_ref         0.2530
_refine_special_details          
;
Disorder of four C2F5 groups over two sites
 in different ratios.
These groups were treated as rigid groups with the geometry of
a well defined fragment, their ADP's were restrained with RIGU and SIMU.
;
_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
 Sb3-C45B \\sim Sb3-C45A
 with sigma of 0.02
 Sb4-C49B \\sim Sb4-C49A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F36A \\sim F37A \\sim F38A \\sim F39A \\sim F40A \\sim C51A \\sim C52A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F31A \\sim F32A \\sim F33A \\sim F34A \\sim F35A \\sim C49A \\sim C50A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F26A \\sim F27A \\sim F28A \\sim F29A \\sim F30A \\sim C45A \\sim C46A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F21A \\sim F22A \\sim F23A \\sim F24A \\sim F25A \\sim C43A \\sim C44A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F21B \\sim F22B \\sim F23B \\sim F24B \\sim F25B \\sim C43B \\sim C44B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F26B \\sim F27B \\sim F28B \\sim F29B \\sim F30B \\sim C45B \\sim C46B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F36B \\sim F37B \\sim F38B \\sim F39B \\sim F40B \\sim C51B \\sim C52B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F31B \\sim F32B \\sim F33B \\sim F34B \\sim F35B \\sim C49B \\sim C50B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C50A \\sim F35B \\sim C50B \\sim C49A \\sim C49B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C51B \\sim C51A \\sim C52A \\sim C52B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 F36A, F37A, F38A, F39A, F40A, C51A, C52A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F26A, F27A, F28A, F29A, F30A, C45A, C46A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F31A, F32A, F33A, F34A, F35A, C49A, C50A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F21A, F22A, F23A, F24A, F25A, C43A, C44A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F21B, F22B, F23B, F24B, F25B, C43B, C44B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F26B, F27B, F28B, F29B, F30B, C45B, C46B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F36B, F37B, F38B, F39B, F40B, C51B, C52B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F31B, F32B, F33B, F34B, F35B, C49B, C50B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C51B)=Sof(F36B)=Sof(F37B)=Sof(F38B)=Sof(F39B)=Sof(F40B)=Sof(C52B)=1-FVAR(1)
 Sof(C51A)=Sof(F36A)=Sof(F37A)=Sof(F38A)=Sof(F39A)=Sof(F40A)=Sof(C52A)=FVAR(1)
 Sof(C49B)=Sof(F31B)=Sof(F32B)=Sof(F33B)=Sof(F34B)=Sof(F35B)=Sof(C50B)=1-FVAR(2)
 Sof(C49A)=Sof(F31A)=Sof(F32A)=Sof(F33A)=Sof(F34A)=Sof(F35A)=Sof(C50A)=FVAR(2)
 Sof(C45B)=Sof(F26B)=Sof(F27B)=Sof(F28B)=Sof(F29B)=Sof(F30B)=Sof(C46B)=1-FVAR(3)
 Sof(C45A)=Sof(F26A)=Sof(F27A)=Sof(F28A)=Sof(F29A)=Sof(F30A)=Sof(C46A)=FVAR(3)
 Sof(C43B)=Sof(F21B)=Sof(F22B)=Sof(F23B)=Sof(F24B)=Sof(F25B)=Sof(C44B)=1-FVAR(4)
 Sof(C43A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(F25A)=Sof(C44A)=FVAR(4)
6.a Free rotating group:
 C43A(F21A,F22A,F23A,F24A,F25A,C44A), C45A(F26A,F27A,F28A,F29A,F30A,C46A),
 C49A(F31A,F32A,F33A,F34A,F35A,C50A), C51A(F36A,F37A,F38A,F39A,F40A,C52A),
 C43B(F21B,F22B,F23B,F24B,F25B,C44B), C45B(F26B,F27B,F28B,F29B,F30B,C46B),
 C49B(F31B,F32B,F33B,F34B,F35B,C50B), C51B(F36B,F37B,F38B,F39B,F40B,C52B)
6.b Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C29(H29), C36(H36)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C32(H32), C33(H33),
 C34(H34), C38(H38), C39(H39), C40(H40), C57(H57), C58(H58), C59(H59), C60(H60),
  C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
6.d Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C)
;
_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 0.18396(4) 0.41468(3) 0.79819(3) 0.03899(18) Uani 1 1 d . . . . .
Sb2 Sb 0.21713(4) 0.47272(3) 0.56424(3) 0.0455(2) Uani 1 1 d . . . . .
Sb3 Sb 0.13803(4) 0.58490(3) 0.86396(3) 0.04092(19) Uani 1 1 d D . . . .
Sb4 Sb 0.14963(4) 0.66960(3) 0.70384(3) 0.0504(2) Uani 1 1 d D . . . .
F1 F 0.1130(4) 0.2793(3) 0.8075(3) 0.0642(17) Uani 1 1 d . . . . .
F2 F 0.2591(4) 0.2792(3) 0.8230(4) 0.070(2) Uani 1 1 d . . . . .
F3 F 0.1245(6) 0.3334(4) 0.9111(4) 0.086(2) Uani 1 1 d . . . . .
F4 F 0.2691(5) 0.3375(4) 0.9256(3) 0.078(2) Uani 1 1 d . . . . .
F5 F 0.1968(6) 0.2463(4) 0.9158(4) 0.090(3) Uani 1 1 d . . . . .
F6 F 0.1759(5) 0.3081(3) 0.7085(4) 0.0695(19) Uani 1 1 d . . . . .
F7 F 0.2142(4) 0.3958(3) 0.6758(3) 0.0549(15) Uani 1 1 d . . . . .
F8 F 0.0126(4) 0.3571(4) 0.7038(4) 0.0726(19) Uani 1 1 d . . . . .
F9 F 0.0532(5) 0.3500(4) 0.6188(4) 0.083(2) Uani 1 1 d . . . . .
F10 F 0.0481(4) 0.4392(3) 0.6610(3) 0.0651(17) Uani 1 1 d . . . . .
F11 F 0.2266(5) 0.3808(4) 0.4674(3) 0.0698(19) Uani 1 1 d . . . . .
F12 F 0.3575(4) 0.4027(3) 0.5174(3) 0.0617(16) Uani 1 1 d . . . . .
F13 F 0.3289(5) 0.3395(3) 0.6147(3) 0.073(2) Uani 1 1 d . . . . .
F14 F 0.1982(7) 0.3135(4) 0.5625(5) 0.095(3) Uani 1 1 d . . . . .
F15 F 0.3128(6) 0.2824(4) 0.5337(4) 0.087(2) Uani 1 1 d . . . . .
F16 F 0.2482(5) 0.5950(3) 0.5074(3) 0.0699(19) Uani 1 1 d . . . . .
F17 F 0.2962(5) 0.5166(4) 0.4615(3) 0.0724(19) Uani 1 1 d . . . . .
F18 F 0.0828(6) 0.5590(6) 0.4614(4) 0.111(3) Uani 1 1 d . . . . .
F19 F 0.1299(9) 0.4824(5) 0.4154(4) 0.132(5) Uani 1 1 d . . . . .
F20 F 0.1543(7) 0.5772(5) 0.3955(4) 0.097(3) Uani 1 1 d . . . . .
C1 C 0.4867(5) 0.4274(3) 0.8362(3) 0.0260(15) Uani 1 1 d . . . . .
C2 C 0.5284(5) 0.4781(3) 0.8143(3) 0.0252(14) Uani 1 1 d . . . . .
C3 C 0.4783(5) 0.5255(3) 0.7697(3) 0.0221(14) Uani 1 1 d . . . . .
H3 H 0.421546 0.506289 0.749529 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5328(5) 0.5364(4) 0.7231(3) 0.0278(15) Uani 1 1 d . . . . .
C5 C 0.4982(5) 0.5341(4) 0.6613(4) 0.0327(17) Uani 1 1 d . . . . .
C6 C 0.5544(7) 0.5445(5) 0.6219(4) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.531704 0.543107 0.579989 0.053 Uiso 1 1 calc R U . . .
C7 C 0.6398(6) 0.5565(5) 0.6430(4) 0.047(2) Uani 1 1 d . . . . .
H7 H 0.676140 0.564459 0.615835 0.057 Uiso 1 1 calc R U . . .
C8 C 0.6754(6) 0.5572(5) 0.7049(4) 0.042(2) Uani 1 1 d . . . . .
H8 H 0.735694 0.564674 0.719718 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6209(5) 0.5467(4) 0.7436(4) 0.0304(16) Uani 1 1 d . . . . .
C10 C 0.6561(5) 0.5438(4) 0.8103(4) 0.0307(16) Uani 1 1 d . . . . .
H10 H 0.720427 0.537807 0.817897 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6167(5) 0.4867(4) 0.8337(3) 0.0273(15) Uani 1 1 d . . . . .
C12 C 0.6663(5) 0.4442(4) 0.8736(3) 0.0322(17) Uani 1 1 d . . . . .
H12 H 0.727318 0.450076 0.886349 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6262(6) 0.3934(4) 0.8948(4) 0.0330(17) Uani 1 1 d . . . . .
H13 H 0.659974 0.364265 0.921674 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5372(5) 0.3851(4) 0.8768(3) 0.0298(16) Uani 1 1 d . . . . .
H14 H 0.510106 0.350615 0.891873 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3945(5) 0.4201(4) 0.8196(4) 0.0306(16) Uani 1 1 d . . . . .
C16 C 0.3162(6) 0.4147(4) 0.8080(4) 0.0375(19) Uani 1 1 d . . . . .
C17 C 0.1913(8) 0.3127(6) 0.8330(6) 0.066(3) Uani 1 1 d . . . . .
C18 C 0.1955(10) 0.3048(7) 0.8974(7) 0.077(4) Uani 1 1 d . . . . .
C19 C 0.1597(6) 0.3718(5) 0.7072(5) 0.045(2) Uani 1 1 d . . . . .
C20 C 0.0672(7) 0.3798(6) 0.6719(5) 0.057(3) Uani 1 1 d . . . . .
C21 C 0.4087(6) 0.5172(4) 0.6364(3) 0.0353(18) Uani 1 1 d . . . . .
C22 C 0.3375(6) 0.5020(5) 0.6112(4) 0.042(2) Uani 1 1 d . . . . .
C23 C 0.2757(7) 0.3915(5) 0.5237(5) 0.049(2) Uani 1 1 d . . . . .
C24 C 0.2782(8) 0.3320(6) 0.5592(5) 0.058(3) Uani 1 1 d . . . . .
C25 C 0.2308(8) 0.5351(6) 0.4877(5) 0.054(3) Uani 1 1 d . . . . .
C26 C 0.1445(11) 0.5389(7) 0.4394(6) 0.075(4) Uani 1 1 d . . . . .
C27 C 0.4425(5) 0.5776(4) 0.9104(3) 0.0274(15) Uani 1 1 d . . . . .
C28 C 0.4948(5) 0.5867(3) 0.8690(3) 0.0232(14) Uani 1 1 d . . . . .
C29 C 0.4594(5) 0.5899(3) 0.8026(3) 0.0232(14) Uani 1 1 d . . . . .
H29 H 0.395139 0.596506 0.794913 0.028 Uiso 1 1 calc R U . . .
C30 C 0.5004(5) 0.6464(3) 0.7787(3) 0.0258(15) Uani 1 1 d . . . . .
C31 C 0.4510(5) 0.6895(4) 0.7380(4) 0.0295(16) Uani 1 1 d . . . . .
C32 C 0.4923(6) 0.7409(4) 0.7192(4) 0.0402(19) Uani 1 1 d . . . . .
H32 H 0.459623 0.770152 0.691882 0.048 Uiso 1 1 calc R U . . .
C33 C 0.5815(6) 0.7503(4) 0.7401(5) 0.044(2) Uani 1 1 d . . . . .
H33 H 0.609109 0.785439 0.726627 0.053 Uiso 1 1 calc R U . . .
C34 C 0.6298(5) 0.7082(4) 0.7806(4) 0.0375(18) Uani 1 1 d . . . . .
H34 H 0.690340 0.714670 0.795049 0.045 Uiso 1 1 calc R U . . .
C35 C 0.5889(5) 0.6563(4) 0.7999(4) 0.0287(15) Uani 1 1 d . . . . .
C36 C 0.6368(5) 0.6076(4) 0.8434(3) 0.0276(15) Uani 1 1 d . . . . .
H36 H 0.693765 0.626066 0.864052 0.033 Uiso 1 1 calc R U . . .
C37 C 0.5845(5) 0.5950(4) 0.8899(3) 0.0267(15) Uani 1 1 d . . . . .
C38 C 0.6220(5) 0.5901(4) 0.9499(4) 0.0310(16) Uani 1 1 d . . . . .
H38 H 0.682955 0.595302 0.963408 0.037 Uiso 1 1 calc R U . . .
C39 C 0.5701(6) 0.5775(4) 0.9910(4) 0.0331(17) Uani 1 1 d . . . . .
H39 H 0.596214 0.572997 1.032168 0.040 Uiso 1 1 calc R U . . .
C40 C 0.4814(5) 0.5715(4) 0.9718(4) 0.0310(16) Uani 1 1 d . . . . .
H40 H 0.446435 0.563427 0.999744 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3497(5) 0.5755(4) 0.8928(3) 0.0294(16) Uani 1 1 d . . . . .
C42 C 0.2718(6) 0.5766(5) 0.8814(4) 0.040(2) Uani 1 1 d . . . . .
C47 C 0.3592(6) 0.6813(4) 0.7184(4) 0.0342(18) Uani 1 1 d . . . . .
C48 C 0.2810(6) 0.6752(4) 0.7054(4) 0.040(2) Uani 1 1 d . . . . .
C43A C 0.1661(4) 0.6878(3) 0.8933(4) 0.079(4) Uani 0.696(14) 1 d G U P A 1
F21A F 0.2109(5) 0.6924(4) 0.9503(4) 0.110(6) Uani 0.696(14) 1 d G U P A 1
F22A F 0.2166(5) 0.7107(4) 0.8577(5) 0.093(5) Uani 0.696(14) 1 d G U P A 1
F23A F 0.0298(5) 0.7117(4) 0.9156(5) 0.091(4) Uani 0.696(14) 1 d G U P A 1
F24A F 0.0470(5) 0.7333(4) 0.8273(4) 0.089(4) Uani 0.696(14) 1 d G U P A 1
F25A F 0.1106(5) 0.7898(3) 0.9024(6) 0.120(6) Uani 0.696(14) 1 d G U P A 1
C44A C 0.0865(4) 0.7319(3) 0.8848(4) 0.089(4) Uani 0.696(14) 1 d G U P A 1
C45A C 0.1344(3) 0.5599(3) 0.9583(2) 0.062(3) Uani 0.762(13) 1 d DG U P A 1
F26A F 0.0597(4) 0.5824(3) 0.9700(3) 0.073(3) Uani 0.762(13) 1 d G U P A 1
F27A F 0.2011(4) 0.5833(3) 0.9997(4) 0.086(4) Uani 0.762(13) 1 d G U P A 1
F28A F 0.2002(4) 0.4603(3) 0.9531(4) 0.067(3) Uani 0.762(13) 1 d G U P A 1
F29A F 0.1297(5) 0.4736(4) 1.0224(3) 0.097(4) Uani 0.762(13) 1 d G U P A 1
F30A F 0.0605(4) 0.4648(3) 0.9307(4) 0.074(3) Uani 0.762(13) 1 d G U P A 1
C46A C 0.1315(3) 0.4878(3) 0.9667(2) 0.069(3) Uani 0.762(13) 1 d G U P A 1
C49A C 0.1372(8) 0.7802(5) 0.6937(5) 0.087(3) Uani 0.564(16) 1 d DG U P B 1
F31A F 0.0642(9) 0.8022(8) 0.7079(7) 0.112(7) Uani 0.564(16) 1 d G U P B 1
F32A F 0.2052(10) 0.7960(8) 0.7382(6) 0.123(7) Uani 0.564(16) 1 d G U P B 1
F33A F 0.0897(10) 0.8006(8) 0.5901(5) 0.120(6) Uani 0.564(16) 1 d G U P B 1
F34A F 0.1495(10) 0.8771(4) 0.6458(8) 0.126(7) Uani 0.564(16) 1 d G U P B 1
F35A F 0.2275(9) 0.7994(6) 0.6269(8) 0.086(5) Uani 0.564(16) 1 d G U P B 1
C50A C 0.1510(7) 0.8155(4) 0.6377(5) 0.092(3) Uani 0.564(16) 1 d G U P B 1
C51A C 0.1119(4) 0.6508(3) 0.6063(4) 0.061(3) Uani 0.620(14) 1 d G U P B 1
F36A F 0.1273(6) 0.5892(3) 0.5974(5) 0.062(3) Uani 0.620(14) 1 d G U P B 1
F37A F 0.1565(5) 0.6852(4) 0.5738(6) 0.067(4) Uani 0.620(14) 1 d G U P B 1
F38A F -0.0312(5) 0.6219(6) 0.6079(5) 0.098(5) Uani 0.620(14) 1 d G U P B 1
F39A F -0.0062(6) 0.6494(5) 0.5227(3) 0.082(4) Uani 0.620(14) 1 d G U P B 1
F40A F -0.0095(6) 0.7194(5) 0.5900(5) 0.095(5) Uani 0.620(14) 1 d G U P B 1
C52A C 0.0139(4) 0.6608(4) 0.5808(3) 0.067(3) Uani 0.620(14) 1 d G U P B 1
C43B C 0.1308(11) 0.6589(8) 0.9262(9) 0.093(8) Uani 0.304(14) 1 d G U P A 2
F21B F 0.1975(13) 0.6610(10) 0.9745(10) 0.092(9) Uani 0.304(14) 1 d G U P A 2
F22B F 0.0562(12) 0.6563(12) 0.9457(11) 0.102(9) Uani 0.304(14) 1 d G U P A 2
F23B F 0.1206(16) 0.7698(8) 0.9270(12) 0.108(10) Uani 0.304(14) 1 d G U P A 2
F24B F 0.2104(15) 0.7284(11) 0.8794(12) 0.092(9) Uani 0.304(14) 1 d G U P A 2
F25B F 0.0727(17) 0.7235(13) 0.8428(9) 0.111(10) Uani 0.304(14) 1 d G U P A 2
C44B C 0.1333(12) 0.7219(8) 0.8931(9) 0.098(7) Uani 0.304(14) 1 d G U P A 2
C45B C 0.1696(12) 0.5130(8) 0.9464(7) 0.069(7) Uani 0.238(13) 1 d DG U P A 2
F26B F 0.2142(14) 0.5441(10) 0.9949(10) 0.066(8) Uani 0.238(13) 1 d G U P A 2
F27B F 0.2207(14) 0.4664(11) 0.9337(10) 0.060(8) Uani 0.238(13) 1 d G U P A 2
F28B F 0.0393(14) 0.4538(14) 0.9198(12) 0.078(9) Uani 0.238(13) 1 d G U P A 2
F29B F 0.1163(16) 0.4418(11) 1.0089(11) 0.087(10) Uani 0.238(13) 1 d G U P A 2
F30B F 0.0446(14) 0.5280(12) 0.9844(13) 0.092(9) Uani 0.238(13) 1 d G U P A 2
C46B C 0.0907(11) 0.4831(9) 0.9654(9) 0.076(7) Uani 0.238(13) 1 d G U P A 2
C49B C 0.1387(7) 0.7771(4) 0.7016(6) 0.080(4) Uani 0.436(16) 1 d DG U P B 2
F31B F 0.1732(11) 0.7947(7) 0.7584(6) 0.081(5) Uani 0.436(16) 1 d G U P B 2
F32B F 0.0530(7) 0.7900(7) 0.6899(8) 0.058(4) Uani 0.436(16) 1 d G U P B 2
F33B F 0.1626(9) 0.8793(4) 0.6680(8) 0.077(5) Uani 0.436(16) 1 d G U P B 2
F34B F 0.2676(8) 0.8124(7) 0.6773(10) 0.102(6) Uani 0.436(16) 1 d G U P B 2
F35B F 0.1559(14) 0.8038(8) 0.6046(6) 0.117(6) Uani 0.436(16) 1 d G U P B 2
C50B C 0.1819(8) 0.8194(4) 0.6617(6) 0.084(4) Uani 0.436(16) 1 d G U P B 2
C51B C 0.1184(8) 0.6473(7) 0.6047(8) 0.071(3) Uani 0.380(14) 1 d G U P B 2
F36B F 0.1287(13) 0.6979(8) 0.5715(12) 0.095(7) Uani 0.380(14) 1 d G U P B 2
F37B F 0.1691(9) 0.6004(9) 0.5916(10) 0.078(6) Uani 0.380(14) 1 d G U P B 2
F38B F 0.0038(12) 0.6142(11) 0.5262(6) 0.106(7) Uani 0.380(14) 1 d G U P B 2
F39B F 0.0151(12) 0.5699(9) 0.6121(8) 0.105(7) Uani 0.380(14) 1 d G U P B 2
F40B F -0.0318(9) 0.6651(11) 0.5983(9) 0.099(7) Uani 0.380(14) 1 d G U P B 2
C52B C 0.0239(8) 0.6238(8) 0.5846(6) 0.078(4) Uani 0.380(14) 1 d G U P B 2
Cl1 Cl 0.19447(17) 0.53577(12) 0.72814(12) 0.0499(6) Uani 1 1 d . . . . .
N1 N 0.3968(6) 0.8470(4) 0.8521(4) 0.056(2) Uani 1 1 d . . . . .
C53 C 0.3958(10) 0.7782(6) 0.8451(6) 0.070(3) Uani 1 1 d . . . . .
H53A H 0.451646 0.764132 0.837629 0.104 Uiso 1 1 calc R U . . .
H53B H 0.348909 0.766131 0.811430 0.104 Uiso 1 1 calc R U . . .
H53C H 0.386300 0.758388 0.881738 0.104 Uiso 1 1 calc R U . . .
C54 C 0.3071(13) 0.8610(9) 0.8643(11) 0.120(7) Uani 1 1 d . . . . .
H54A H 0.263170 0.835586 0.837626 0.179 Uiso 1 1 calc R U . . .
H54B H 0.293647 0.905815 0.857292 0.179 Uiso 1 1 calc R U . . .
H54C H 0.307077 0.850579 0.905918 0.179 Uiso 1 1 calc R U . . .
C55 C 0.4086(17) 0.8761(8) 0.7990(7) 0.118(8) Uani 1 1 d . . . . .
H55A H 0.469176 0.871153 0.795788 0.177 Uiso 1 1 calc R U . . .
H55B H 0.394593 0.921004 0.799902 0.177 Uiso 1 1 calc R U . . .
H55C H 0.370184 0.856217 0.764521 0.177 Uiso 1 1 calc R U . . .
C56 C 0.4565(11) 0.8692(6) 0.9060(6) 0.080(4) Uani 1 1 d . . . . .
H56A H 0.448277 0.844276 0.940274 0.121 Uiso 1 1 calc R U . . .
H56B H 0.444804 0.913659 0.912550 0.121 Uiso 1 1 calc R U . . .
H56C H 0.516444 0.864465 0.901333 0.121 Uiso 1 1 calc R U . . .
C57 C -0.0953(6) 0.5315(6) 0.8328(5) 0.056(3) Uani 1 1 d . . . . .
H57 H -0.098556 0.502182 0.863422 0.067 Uiso 1 1 calc R U . . .
C58 C -0.0768(6) 0.5111(5) 0.7808(6) 0.055(3) Uani 1 1 d . . . . .
H58 H -0.068142 0.467323 0.775514 0.066 Uiso 1 1 calc R U . . .
C59 C -0.0705(7) 0.5521(7) 0.7362(6) 0.065(3) Uani 1 1 d . . . . .
H59 H -0.056384 0.537637 0.700273 0.078 Uiso 1 1 calc R U . . .
C60 C -0.0855(7) 0.6170(7) 0.7450(6) 0.067(3) Uani 1 1 d . . . . .
H60 H -0.081629 0.646747 0.714698 0.081 Uiso 1 1 calc R U . . .
C61 C -0.1053(7) 0.6364(6) 0.7960(6) 0.061(3) Uani 1 1 d . . . . .
H61 H -0.116745 0.679712 0.801149 0.074 Uiso 1 1 calc R U . . .
C62 C -0.1091(7) 0.5941(6) 0.8411(6) 0.061(3) Uani 1 1 d . . . . .
H62 H -0.121257 0.608439 0.877606 0.073 Uiso 1 1 calc R U . . .
C63 C 0.4979(11) 0.6932(6) 0.5812(6) 0.076(4) Uani 1 1 d . . . . .
H63 H 0.529828 0.666615 0.611519 0.091 Uiso 1 1 calc R U . . .
C64 C 0.4094(10) 0.6943(6) 0.5707(5) 0.067(3) Uani 1 1 d . . . . .
H64 H 0.380011 0.667297 0.592757 0.081 Uiso 1 1 calc R U . . .
C65 C 0.3634(8) 0.7334(5) 0.5293(4) 0.048(2) Uani 1 1 d . . . . .
H65 H 0.301819 0.734425 0.522788 0.058 Uiso 1 1 calc R U . . .
C66 C 0.4060(8) 0.7727(4) 0.4958(5) 0.051(2) Uani 1 1 d . . . . .
H66 H 0.373659 0.800950 0.467215 0.061 Uiso 1 1 calc R U . . .
C67 C 0.4944(8) 0.7700(5) 0.5046(6) 0.059(3) Uani 1 1 d . . . . .
H67 H 0.523635 0.795315 0.481008 0.070 Uiso 1 1 calc R U . . .
C68 C 0.5415(8) 0.7304(6) 0.5478(6) 0.068(4) Uani 1 1 d . . . . .
H68 H 0.603071 0.728888 0.554512 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C16 2.048(9) . ?
Sb1 C17 2.302(13) . ?
Sb1 C19 2.234(10) . ?
Sb2 C22 2.062(9) . ?
Sb2 C23 2.252(10) . ?
Sb2 C25 2.248(11) . ?
Sb3 C42 2.067(9) . ?
Sb3 C43A 2.299(6) . ?
Sb3 C45A 2.242(5) . ?
Sb3 C43B 2.142(16) . ?
Sb3 C45B 2.396(13) . ?
Sb4 C48 2.069(9) . ?
Sb4 C49A 2.362(10) . ?
Sb4 C51A 2.223(8) . ?
Sb4 C49B 2.287(8) . ?
Sb4 C51B 2.270(17) . ?
F1 C17 1.432(15) . ?
F2 C17 1.345(14) . ?
F3 C18 1.371(17) . ?
F4 C18 1.384(17) . ?
F5 C18 1.310(16) . ?
F6 C19 1.375(12) . ?
F7 C19 1.340(11) . ?
F8 C20 1.338(13) . ?
F9 C20 1.347(13) . ?
F10 C20 1.307(15) . ?
F11 C23 1.372(12) . ?
F12 C23 1.351(12) . ?
F13 C24 1.357(14) . ?
F14 C24 1.339(15) . ?
F15 C24 1.374(13) . ?
F16 C25 1.356(13) . ?
F17 C25 1.360(14) . ?
F18 C26 1.265(18) . ?
F19 C26 1.318(17) . ?
F20 C26 1.330(16) . ?
C1 C2 1.410(11) . ?
C1 C14 1.408(11) . ?
C1 C15 1.429(11) . ?
C2 C3 1.525(10) . ?
C2 C11 1.379(11) . ?
C3 H3 1.0000 . ?
C3 C4 1.530(10) . ?
C3 C29 1.620(9) . ?
C4 C5 1.404(11) . ?
C4 C9 1.383(11) . ?
C5 C6 1.417(12) . ?
C5 C21 1.446(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.352(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.408(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(11) . ?
C9 C10 1.510(11) . ?
C10 H10 1.0000 . ?
C10 C11 1.515(11) . ?
C10 C36 1.613(11) . ?
C11 C12 1.395(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.210(13) . ?
C17 C18 1.47(2) . ?
C19 C20 1.515(15) . ?
C21 C22 1.190(13) . ?
C23 C24 1.498(16) . ?
C25 C26 1.558(18) . ?
C27 C28 1.402(11) . ?
C27 C40 1.413(11) . ?
C27 C41 1.431(11) . ?
C28 C29 1.506(10) . ?
C28 C37 1.401(10) . ?
C29 H29 1.0000 . ?
C29 C30 1.521(10) . ?
C30 C31 1.413(11) . ?
C30 C35 1.389(11) . ?
C31 C32 1.387(12) . ?
C31 C47 1.429(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(11) . ?
C35 C36 1.519(11) . ?
C36 H36 1.0000 . ?
C36 C37 1.509(10) . ?
C37 C38 1.377(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.404(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.199(12) . ?
C47 C48 1.211(13) . ?
C43A F21A 1.3481 . ?
C43A F22A 1.3515 . ?
C43A C44A 1.5429 . ?
F23A C44A 1.3285 . ?
F24A C44A 1.3297 . ?
F25A C44A 1.3230 . ?
C45A F26A 1.3516 . ?
C45A F27A 1.3470 . ?
C45A C46A 1.5437 . ?
F28A C46A 1.3278 . ?
F29A C46A 1.3216 . ?
F30A C46A 1.3298 . ?
C49A F31A 1.3479 . ?
C49A F32A 1.3504 . ?
C49A C50A 1.5440 . ?
F33A C50A 1.3278 . ?
F34A C50A 1.3221 . ?
F35A C50A 1.3292 . ?
C51A F36A 1.3520 . ?
C51A F37A 1.3477 . ?
C51A C52A 1.5432 . ?
F38A C52A 1.3298 . ?
F39A C52A 1.3231 . ?
F40A C52A 1.3275 . ?
C43B F21B 1.3509 . ?
C43B F22B 1.3477 . ?
C43B C44B 1.5426 . ?
F23B C44B 1.3226 . ?
F24B C44B 1.3305 . ?
F25B C44B 1.3278 . ?
C45B F26B 1.3513 . ?
C45B F27B 1.3478 . ?
C45B C46B 1.5432 . ?
F28B C46B 1.3283 . ?
F29B C46B 1.3234 . ?
F30B C46B 1.3297 . ?
C49B F31B 1.3512 . ?
C49B F32B 1.3476 . ?
C49B C50B 1.5432 . ?
F33B C50B 1.3225 . ?
F34B C50B 1.3296 . ?
F35B C50B 1.3281 . ?
C51B F36B 1.3472 . ?
C51B F37B 1.3510 . ?
C51B C52B 1.5436 . ?
F38B C52B 1.3230 . ?
F39B C52B 1.3298 . ?
F40B C52B 1.3273 . ?
N1 C53 1.469(15) . ?
N1 C54 1.53(2) . ?
N1 C55 1.414(17) . ?
N1 C56 1.458(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.359(17) . ?
C57 C62 1.366(18) . ?
C58 H58 0.9500 . ?
C58 C59 1.366(18) . ?
C59 H59 0.9500 . ?
C59 C60 1.42(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.340(19) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(19) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.36(2) . ?
C63 C68 1.38(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.349(17) . ?
C65 H65 0.9500 . ?
C65 C66 1.402(15) . ?
C66 H66 0.9500 . ?
C66 C67 1.366(17) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(19) . ?
C68 H68 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
C16 Sb1 C17 89.4(4) . . ?
C16 Sb1 C19 93.7(3) . . ?
C19 Sb1 C17 85.8(5) . . ?
C22 Sb2 C23 91.8(4) . . ?
C22 Sb2 C25 89.7(4) . . ?
C25 Sb2 C23 90.5(4) . . ?
C42 Sb3 C43A 84.4(3) . . ?
C42 Sb3 C45A 92.0(3) . . ?
C42 Sb3 C43B 97.8(5) . . ?
C42 Sb3 C45B 76.5(5) . . ?
C45A Sb3 C43A 89.2(3) . . ?
C43B Sb3 C45B 88.4(7) . . ?
C48 Sb4 C49A 90.3(4) . . ?
C48 Sb4 C51A 94.2(3) . . ?
C48 Sb4 C49B 90.8(4) . . ?
C48 Sb4 C51B 91.5(4) . . ?
C51A Sb4 C49A 94.7(3) . . ?
C51B Sb4 C49B 100.8(5) . . ?
C2 C1 C15 121.0(7) . . ?
C14 C1 C2 118.9(7) . . ?
C14 C1 C15 120.1(7) . . ?
C1 C2 C3 122.0(7) . . ?
C11 C2 C1 120.1(7) . . ?
C11 C2 C3 117.9(7) . . ?
C2 C3 H3 108.7 . . ?
C2 C3 C4 106.4(6) . . ?
C2 C3 C29 111.4(5) . . ?
C4 C3 H3 108.7 . . ?
C4 C3 C29 112.7(6) . . ?
C29 C3 H3 108.7 . . ?
C5 C4 C3 123.2(7) . . ?
C9 C4 C3 117.5(6) . . ?
C9 C4 C5 119.2(7) . . ?
C4 C5 C6 118.7(8) . . ?
C4 C5 C21 122.5(7) . . ?
C6 C5 C21 118.6(7) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(8) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(8) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.7(9) . . ?
C9 C8 H8 120.7 . . ?
C4 C9 C8 121.7(8) . . ?
C4 C9 C10 117.2(7) . . ?
C8 C9 C10 121.1(8) . . ?
C9 C10 H10 108.4 . . ?
C9 C10 C11 107.7(7) . . ?
C9 C10 C36 112.2(6) . . ?
C11 C10 H10 108.4 . . ?
C11 C10 C36 111.7(6) . . ?
C36 C10 H10 108.4 . . ?
C2 C11 C10 117.0(7) . . ?
C2 C11 C12 120.6(7) . . ?
C12 C11 C10 122.4(7) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(8) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(7) . . ?
C14 C13 H13 119.9 . . ?
C1 C14 H14 119.8 . . ?
C13 C14 C1 120.3(7) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C1 177.2(9) . . ?
C15 C16 Sb1 171.7(8) . . ?
F1 C17 Sb1 110.5(7) . . ?
F1 C17 C18 101.5(10) . . ?
F2 C17 Sb1 114.7(7) . . ?
F2 C17 F1 108.3(11) . . ?
F2 C17 C18 104.4(11) . . ?
C18 C17 Sb1 116.3(10) . . ?
F3 C18 F4 108.3(12) . . ?
F3 C18 C17 108.7(12) . . ?
F4 C18 C17 105.1(11) . . ?
F5 C18 F3 107.6(11) . . ?
F5 C18 F4 111.8(12) . . ?
F5 C18 C17 115.1(13) . . ?
F6 C19 Sb1 112.8(7) . . ?
F6 C19 C20 106.0(8) . . ?
F7 C19 Sb1 110.5(6) . . ?
F7 C19 F6 104.3(8) . . ?
F7 C19 C20 109.1(9) . . ?
C20 C19 Sb1 113.7(7) . . ?
F8 C20 F9 109.3(9) . . ?
F8 C20 C19 109.1(10) . . ?
F9 C20 C19 112.2(10) . . ?
F10 C20 F8 107.7(10) . . ?
F10 C20 F9 107.1(10) . . ?
F10 C20 C19 111.4(8) . . ?
C22 C21 C5 174.0(9) . . ?
C21 C22 Sb2 176.8(8) . . ?
F11 C23 Sb2 108.5(7) . . ?
F11 C23 C24 108.4(9) . . ?
F12 C23 Sb2 113.5(7) . . ?
F12 C23 F11 106.4(8) . . ?
F12 C23 C24 107.2(9) . . ?
C24 C23 Sb2 112.6(7) . . ?
F13 C24 F15 106.4(10) . . ?
F13 C24 C23 110.6(10) . . ?
F14 C24 F13 110.4(10) . . ?
F14 C24 F15 105.5(10) . . ?
F14 C24 C23 111.5(10) . . ?
F15 C24 C23 112.3(9) . . ?
F16 C25 Sb2 109.8(7) . . ?
F16 C25 F17 107.4(10) . . ?
F16 C25 C26 105.7(10) . . ?
F17 C25 Sb2 112.8(7) . . ?
F17 C25 C26 109.2(10) . . ?
C26 C25 Sb2 111.6(9) . . ?
F18 C26 F19 113.3(16) . . ?
F18 C26 F20 108.9(13) . . ?
F18 C26 C25 111.2(11) . . ?
F19 C26 F20 106.1(12) . . ?
F19 C26 C25 107.2(12) . . ?
F20 C26 C25 110.0(13) . . ?
C28 C27 C40 119.8(7) . . ?
C28 C27 C41 122.0(7) . . ?
C40 C27 C41 118.2(7) . . ?
C27 C28 C29 123.4(7) . . ?
C37 C28 C27 119.1(7) . . ?
C37 C28 C29 117.6(6) . . ?
C3 C29 H29 108.7 . . ?
C28 C29 C3 111.6(6) . . ?
C28 C29 H29 108.7 . . ?
C28 C29 C30 107.9(6) . . ?
C30 C29 C3 111.2(6) . . ?
C30 C29 H29 108.7 . . ?
C31 C30 C29 122.2(7) . . ?
C35 C30 C29 117.8(7) . . ?
C35 C30 C31 119.9(7) . . ?
C30 C31 C47 120.1(7) . . ?
C32 C31 C30 119.1(8) . . ?
C32 C31 C47 120.7(8) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(8) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(8) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(8) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C34 120.4(7) . . ?
C30 C35 C36 116.3(6) . . ?
C34 C35 C36 123.2(7) . . ?
C10 C36 H36 108.0 . . ?
C35 C36 C10 112.3(6) . . ?
C35 C36 H36 108.0 . . ?
C37 C36 C10 112.0(6) . . ?
C37 C36 C35 108.4(6) . . ?
C37 C36 H36 108.0 . . ?
C28 C37 C36 116.6(7) . . ?
C38 C37 C28 120.8(7) . . ?
C38 C37 C36 122.6(7) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(7) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(7) . . ?
C40 C39 H39 119.9 . . ?
C27 C40 H40 120.0 . . ?
C39 C40 C27 119.9(7) . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C27 175.3(8) . . ?
C41 C42 Sb3 176.0(8) . . ?
C48 C47 C31 176.0(10) . . ?
C47 C48 Sb4 166.7(9) . . ?
F21A C43A Sb3 112.3(4) . . ?
F21A C43A F22A 107.9 . . ?
F21A C43A C44A 108.5 . . ?
F22A C43A Sb3 105.5(4) . . ?
F22A C43A C44A 106.0 . . ?
C44A C43A Sb3 116.1(3) . . ?
F23A C44A C43A 111.1 . . ?
F23A C44A F24A 108.2 . . ?
F24A C44A C43A 109.3 . . ?
F25A C44A C43A 110.7 . . ?
F25A C44A F23A 108.5 . . ?
F25A C44A F24A 108.9 . . ?
F26A C45A Sb3 108.5(3) . . ?
F26A C45A C46A 105.9 . . ?
F27A C45A Sb3 114.4(3) . . ?
F27A C45A F26A 108.0 . . ?
F27A C45A C46A 108.5 . . ?
C46A C45A Sb3 111.2(3) . . ?
F28A C46A C45A 111.1 . . ?
F28A C46A F30A 108.2 . . ?
F29A C46A C45A 110.7 . . ?
F29A C46A F28A 108.6 . . ?
F29A C46A F30A 108.9 . . ?
F30A C46A C45A 109.3 . . ?
F31A C49A Sb4 112.1(5) . . ?
F31A C49A F32A 108.0 . . ?
F31A C49A C50A 108.5 . . ?
F32A C49A Sb4 97.9(7) . . ?
F32A C49A C50A 106.0 . . ?
C50A C49A Sb4 122.7(5) . . ?
F33A C50A C49A 111.1 . . ?
F33A C50A F35A 108.2 . . ?
F34A C50A C49A 110.7 . . ?
F34A C50A F33A 108.6 . . ?
F34A C50A F35A 108.9 . . ?
F35A C50A C49A 109.2 . . ?
F36A C51A Sb4 108.0(4) . . ?
F36A C51A C52A 105.9 . . ?
F37A C51A Sb4 113.7(4) . . ?
F37A C51A F36A 108.0 . . ?
F37A C51A C52A 108.5 . . ?
C52A C51A Sb4 112.4(4) . . ?
F38A C52A C51A 109.3 . . ?
F39A C52A C51A 110.8 . . ?
F39A C52A F38A 108.9 . . ?
F39A C52A F40A 108.6 . . ?
F40A C52A C51A 111.1 . . ?
F40A C52A F38A 108.1 . . ?
F21B C43B Sb3 115.1(10) . . ?
F21B C43B C44B 106.0 . . ?
F22B C43B Sb3 111.7(9) . . ?
F22B C43B F21B 107.9 . . ?
F22B C43B C44B 108.5 . . ?
C44B C43B Sb3 107.2(9) . . ?
F23B C44B C43B 110.8 . . ?
F23B C44B F24B 108.9 . . ?
F23B C44B F25B 108.6 . . ?
F24B C44B C43B 109.3 . . ?
F25B C44B C43B 111.1 . . ?
F25B C44B F24B 108.1 . . ?
F26B C45B Sb3 108.6(11) . . ?
F26B C45B C46B 105.9 . . ?
F27B C45B Sb3 109.1(10) . . ?
F27B C45B F26B 108.0 . . ?
F27B C45B C46B 108.5 . . ?
C46B C45B Sb3 116.4(9) . . ?
F28B C46B C45B 111.1 . . ?
F28B C46B F30B 108.1 . . ?
F29B C46B C45B 110.8 . . ?
F29B C46B F28B 108.6 . . ?
F29B C46B F30B 108.9 . . ?
F30B C46B C45B 109.3 . . ?
F31B C49B Sb4 104.0(7) . . ?
F31B C49B C50B 106.0 . . ?
F32B C49B Sb4 106.0(6) . . ?
F32B C49B F31B 107.9 . . ?
F32B C49B C50B 108.5 . . ?
C50B C49B Sb4 123.6(5) . . ?
F33B C50B C49B 110.8 . . ?
F33B C50B F34B 108.9 . . ?
F33B C50B F35B 108.6 . . ?
F34B C50B C49B 109.3 . . ?
F35B C50B C49B 111.1 . . ?
F35B C50B F34B 108.1 . . ?
F36B C51B Sb4 112.0(9) . . ?
F36B C51B F37B 108.0 . . ?
F36B C51B C52B 108.5 . . ?
F37B C51B Sb4 111.6(8) . . ?
F37B C51B C52B 105.9 . . ?
C52B C51B Sb4 110.5(7) . . ?
F38B C52B C51B 110.7 . . ?
F38B C52B F39B 108.9 . . ?
F38B C52B F40B 108.6 . . ?
F39B C52B C51B 109.3 . . ?
F40B C52B C51B 111.1 . . ?
F40B C52B F39B 108.2 . . ?
C53 N1 C54 103.0(11) . . ?
C55 N1 C53 109.9(11) . . ?
C55 N1 C54 112.1(15) . . ?
C55 N1 C56 114.1(12) . . ?
C56 N1 C53 113.7(10) . . ?
C56 N1 C54 103.4(13) . . ?
N1 C53 H53A 109.5 . . ?
N1 C53 H53B 109.5 . . ?
N1 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N1 C54 H54A 109.5 . . ?
N1 C54 H54B 109.5 . . ?
N1 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C55 H55A 109.5 . . ?
N1 C55 H55B 109.5 . . ?
N1 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N1 C56 H56A 109.5 . . ?
N1 C56 H56B 109.5 . . ?
N1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57 119.8 . . ?
C58 C57 C62 120.4(11) . . ?
C62 C57 H57 119.8 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.3(11) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 H59 121.0 . . ?
C58 C59 C60 118.0(12) . . ?
C60 C59 H59 121.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(12) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.9(12) . . ?
C62 C61 H61 119.6 . . ?
C57 C62 C61 119.4(12) . . ?
C57 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C64 C63 H63 119.8 . . ?
C64 C63 C68 120.4(12) . . ?
C68 C63 H63 119.8 . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.4(12) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.3(12) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 120.3 . . ?
C67 C66 C65 119.4(10) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0(12) . . ?
C68 C67 H67 120.0 . . ?
C63 C68 C67 119.3(12) . . ?
C63 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?

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 C17 C18 F3 57.2(14) . . . . ?
Sb1 C17 C18 F4 -58.6(13) . . . . ?
Sb1 C17 C18 F5 177.9(9) . . . . ?
Sb1 C19 C20 F8 -54.9(11) . . . . ?
Sb1 C19 C20 F9 -176.1(8) . . . . ?
Sb1 C19 C20 F10 63.8(11) . . . . ?
Sb2 C23 C24 F13 -62.3(10) . . . . ?
Sb2 C23 C24 F14 61.0(11) . . . . ?
Sb2 C23 C24 F15 179.1(8) . . . . ?
Sb2 C25 C26 F18 57.9(14) . . . . ?
Sb2 C25 C26 F19 -66.4(14) . . . . ?
Sb2 C25 C26 F20 178.7(9) . . . . ?
Sb3 C43A C44A F23A 60.1(5) . . . . ?
Sb3 C43A C44A F24A -59.3(5) . . . . ?
Sb3 C43A C44A F25A -179.2(5) . . . . ?
Sb3 C45A C46A F28A 59.0(4) . . . . ?
Sb3 C45A C46A F29A 179.7(4) . . . . ?
Sb3 C45A C46A F30A -60.3(4) . . . . ?
Sb3 C43B C44B F23B 173.9(11) . . . . ?
Sb3 C43B C44B F24B -66.0(11) . . . . ?
Sb3 C43B C44B F25B 53.2(11) . . . . ?
Sb3 C45B C46B F28B 55.9(13) . . . . ?
Sb3 C45B C46B F29B 176.6(13) . . . . ?
Sb3 C45B C46B F30B -63.4(13) . . . . ?
Sb4 C49A C50A F33A 65.9(8) . . . . ?
Sb4 C49A C50A F34A -173.3(8) . . . . ?
Sb4 C49A C50A F35A -53.4(8) . . . . ?
Sb4 C51A C52A F38A -60.2(5) . . . . ?
Sb4 C51A C52A F39A 179.8(5) . . . . ?
Sb4 C51A C52A F40A 59.0(5) . . . . ?
Sb4 C49B C50B F33B 178.0(9) . . . . ?
Sb4 C49B C50B F34B -62.0(9) . . . . ?
Sb4 C49B C50B F35B 57.2(9) . . . . ?
Sb4 C51B C52B F38B 176.4(9) . . . . ?
Sb4 C51B C52B F39B -63.7(9) . . . . ?
Sb4 C51B C52B F40B 55.6(9) . . . . ?
F1 C17 C18 F3 -62.8(13) . . . . ?
F1 C17 C18 F4 -178.5(10) . . . . ?
F1 C17 C18 F5 58.0(15) . . . . ?
F2 C17 C18 F3 -175.3(10) . . . . ?
F2 C17 C18 F4 68.9(13) . . . . ?
F2 C17 C18 F5 -54.6(16) . . . . ?
F6 C19 C20 F8 69.6(11) . . . . ?
F6 C19 C20 F9 -51.6(12) . . . . ?
F6 C19 C20 F10 -171.7(9) . . . . ?
F7 C19 C20 F8 -178.6(8) . . . . ?
F7 C19 C20 F9 60.2(12) . . . . ?
F7 C19 C20 F10 -59.9(11) . . . . ?
F11 C23 C24 F13 177.7(8) . . . . ?
F11 C23 C24 F14 -59.1(12) . . . . ?
F11 C23 C24 F15 59.0(13) . . . . ?
F12 C23 C24 F13 63.2(11) . . . . ?
F12 C23 C24 F14 -173.5(9) . . . . ?
F12 C23 C24 F15 -55.4(13) . . . . ?
F16 C25 C26 F18 -61.4(15) . . . . ?
F16 C25 C26 F19 174.3(12) . . . . ?
F16 C25 C26 F20 59.4(14) . . . . ?
F17 C25 C26 F18 -176.7(12) . . . . ?
F17 C25 C26 F19 59.0(15) . . . . ?
F17 C25 C26 F20 -55.9(15) . . . . ?
C1 C2 C3 C4 -136.9(7) . . . . ?
C1 C2 C3 C29 100.0(8) . . . . ?
C1 C2 C11 C10 -177.3(6) . . . . ?
C1 C2 C11 C12 2.2(11) . . . . ?
C2 C1 C14 C13 0.1(11) . . . . ?
C2 C3 C4 C5 131.2(8) . . . . ?
C2 C3 C4 C9 -46.3(9) . . . . ?
C2 C3 C29 C28 -0.8(8) . . . . ?
C2 C3 C29 C30 119.8(7) . . . . ?
C2 C11 C12 C13 -1.0(11) . . . . ?
C3 C2 C11 C10 1.7(10) . . . . ?
C3 C2 C11 C12 -178.8(7) . . . . ?
C3 C4 C5 C6 -179.5(8) . . . . ?
C3 C4 C5 C21 -4.0(12) . . . . ?
C3 C4 C9 C8 -179.9(8) . . . . ?
C3 C4 C9 C10 2.2(10) . . . . ?
C3 C29 C30 C31 103.0(8) . . . . ?
C3 C29 C30 C35 -79.5(8) . . . . ?
C4 C3 C29 C28 -120.3(6) . . . . ?
C4 C3 C29 C30 0.3(8) . . . . ?
C4 C5 C6 C7 0.0(14) . . . . ?
C4 C9 C10 C11 44.5(9) . . . . ?
C4 C9 C10 C36 -78.8(9) . . . . ?
C5 C4 C9 C8 2.5(12) . . . . ?
C5 C4 C9 C10 -175.4(7) . . . . ?
C5 C6 C7 C8 1.7(16) . . . . ?
C6 C7 C8 C9 -1.4(15) . . . . ?
C7 C8 C9 C4 -0.8(14) . . . . ?
C7 C8 C9 C10 177.1(8) . . . . ?
C8 C9 C10 C11 -133.4(8) . . . . ?
C8 C9 C10 C36 103.3(9) . . . . ?
C9 C4 C5 C6 -2.1(12) . . . . ?
C9 C4 C5 C21 173.4(8) . . . . ?
C9 C10 C11 C2 -46.7(9) . . . . ?
C9 C10 C11 C12 133.8(7) . . . . ?
C9 C10 C36 C35 -0.9(9) . . . . ?
C9 C10 C36 C37 121.3(7) . . . . ?
C10 C11 C12 C13 178.4(7) . . . . ?
C10 C36 C37 C28 -79.4(8) . . . . ?
C10 C36 C37 C38 99.0(8) . . . . ?
C11 C2 C3 C4 44.2(8) . . . . ?
C11 C2 C3 C29 -79.0(8) . . . . ?
C11 C10 C36 C35 -122.0(7) . . . . ?
C11 C10 C36 C37 0.2(9) . . . . ?
C11 C12 C13 C14 -0.6(12) . . . . ?
C12 C13 C14 C1 1.0(11) . . . . ?
C14 C1 C2 C3 179.3(6) . . . . ?
C14 C1 C2 C11 -1.7(10) . . . . ?
C15 C1 C2 C3 -3.1(10) . . . . ?
C15 C1 C2 C11 175.9(7) . . . . ?
C15 C1 C14 C13 -177.5(7) . . . . ?
C21 C5 C6 C7 -175.7(9) . . . . ?
C27 C28 C29 C3 -104.3(8) . . . . ?
C27 C28 C29 C30 133.3(7) . . . . ?
C27 C28 C37 C36 -177.3(7) . . . . ?
C27 C28 C37 C38 4.3(11) . . . . ?
C28 C27 C40 C39 2.9(11) . . . . ?
C28 C29 C30 C31 -134.3(7) . . . . ?
C28 C29 C30 C35 43.3(9) . . . . ?
C28 C37 C38 C39 -0.8(12) . . . . ?
C29 C3 C4 C5 -106.4(8) . . . . ?
C29 C3 C4 C9 76.1(8) . . . . ?
C29 C28 C37 C36 1.1(10) . . . . ?
C29 C28 C37 C38 -177.3(7) . . . . ?
C29 C30 C31 C32 178.3(7) . . . . ?
C29 C30 C31 C47 0.8(11) . . . . ?
C29 C30 C35 C34 -178.6(7) . . . . ?
C29 C30 C35 C36 2.4(10) . . . . ?
C30 C31 C32 C33 0.0(13) . . . . ?
C30 C35 C36 C10 77.4(8) . . . . ?
C30 C35 C36 C37 -46.9(9) . . . . ?
C31 C30 C35 C34 -1.0(12) . . . . ?
C31 C30 C35 C36 -180.0(7) . . . . ?
C31 C32 C33 C34 -0.6(15) . . . . ?
C32 C33 C34 C35 0.5(14) . . . . ?
C33 C34 C35 C30 0.4(13) . . . . ?
C33 C34 C35 C36 179.2(8) . . . . ?
C34 C35 C36 C10 -101.6(9) . . . . ?
C34 C35 C36 C37 134.2(8) . . . . ?
C35 C30 C31 C32 0.8(11) . . . . ?
C35 C30 C31 C47 -176.7(7) . . . . ?
C35 C36 C37 C28 45.0(9) . . . . ?
C35 C36 C37 C38 -136.6(8) . . . . ?
C36 C10 C11 C2 77.0(8) . . . . ?
C36 C10 C11 C12 -102.5(8) . . . . ?
C36 C37 C38 C39 -179.1(7) . . . . ?
C37 C28 C29 C3 77.3(8) . . . . ?
C37 C28 C29 C30 -45.1(8) . . . . ?
C37 C38 C39 C40 -1.7(12) . . . . ?
C38 C39 C40 C27 0.6(12) . . . . ?
C40 C27 C28 C29 176.4(7) . . . . ?
C40 C27 C28 C37 -5.3(11) . . . . ?
C41 C27 C28 C29 -5.1(11) . . . . ?
C41 C27 C28 C37 173.2(7) . . . . ?
C41 C27 C40 C39 -175.7(7) . . . . ?
C47 C31 C32 C33 177.5(8) . . . . ?
F21A C43A C44A F23A -67.5 . . . . ?
F21A C43A C44A F24A 173.1 . . . . ?
F21A C43A C44A F25A 53.2 . . . . ?
F22A C43A C44A F23A 176.8 . . . . ?
F22A C43A C44A F24A 57.5 . . . . ?
F22A C43A C44A F25A -62.5 . . . . ?
F26A C45A C46A F28A 176.7 . . . . ?
F26A C45A C46A F29A -62.6 . . . . ?
F26A C45A C46A F30A 57.4 . . . . ?
F27A C45A C46A F28A -67.6 . . . . ?
F27A C45A C46A F29A 53.1 . . . . ?
F27A C45A C46A F30A 173.1 . . . . ?
F31A C49A C50A F33A -67.5 . . . . ?
F31A C49A C50A F34A 53.2 . . . . ?
F31A C49A C50A F35A 173.2 . . . . ?
F32A C49A C50A F33A 176.7 . . . . ?
F32A C49A C50A F34A -62.6 . . . . ?
F32A C49A C50A F35A 57.4 . . . . ?
F36A C51A C52A F38A 57.5 . . . . ?
F36A C51A C52A F39A -62.5 . . . . ?
F36A C51A C52A F40A 176.7 . . . . ?
F37A C51A C52A F38A 173.2 . . . . ?
F37A C51A C52A F39A 53.2 . . . . ?
F37A C51A C52A F40A -67.6 . . . . ?
F21B C43B C44B F23B -62.6 . . . . ?
F21B C43B C44B F24B 57.5 . . . . ?
F21B C43B C44B F25B 176.7 . . . . ?
F22B C43B C44B F23B 53.1 . . . . ?
F22B C43B C44B F24B 173.2 . . . . ?
F22B C43B C44B F25B -67.6 . . . . ?
F26B C45B C46B F28B 176.7 . . . . ?
F26B C45B C46B F29B -62.6 . . . . ?
F26B C45B C46B F30B 57.5 . . . . ?
F27B C45B C46B F28B -67.6 . . . . ?
F27B C45B C46B F29B 53.1 . . . . ?
F27B C45B C46B F30B 173.2 . . . . ?
F31B C49B C50B F33B -62.5 . . . . ?
F31B C49B C50B F34B 57.4 . . . . ?
F31B C49B C50B F35B 176.7 . . . . ?
F32B C49B C50B F33B 53.2 . . . . ?
F32B C49B C50B F34B 173.2 . . . . ?
F32B C49B C50B F35B -67.6 . . . . ?
F36B C51B C52B F38B 53.2 . . . . ?
F36B C51B C52B F39B 173.1 . . . . ?
F36B C51B C52B F40B -67.5 . . . . ?
F37B C51B C52B F38B -62.6 . . . . ?
F37B C51B C52B F39B 57.4 . . . . ?
F37B C51B C52B F40B 176.7 . . . . ?
C57 C58 C59 C60 -1.3(15) . . . . ?
C58 C57 C62 C61 0.8(15) . . . . ?
C58 C59 C60 C61 0.0(16) . . . . ?
C59 C60 C61 C62 1.6(16) . . . . ?
C60 C61 C62 C57 -2.1(16) . . . . ?
C62 C57 C58 C59 0.9(15) . . . . ?
C63 C64 C65 C66 1.1(17) . . . . ?
C64 C63 C68 C67 1.5(18) . . . . ?
C64 C65 C66 C67 1.4(15) . . . . ?
C65 C66 C67 C68 -2.4(15) . . . . ?
C66 C67 C68 C63 1.0(16) . . . . ?
C68 C63 C64 C65 -2.5(19) . . . . ?

_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 3.012
_oxdiff_exptl_absorpt_empirical_full_min 0.555
_vrf_PLAT971_louis58             
;
PROBLEM: Check Calcd Resid. Dens. 0.89Ang From Sb2 5.64 eA-3
RESPONSE: The largest residuals are located in the plane 
defined by the four Sb atoms. Attemps to improve the residuals by different 
absorption corrections failed. A disorder could not be refined resonably.
The large residuals are probably caused by low quality of the crystal 
in combination with an imperfect model for thermal motion, 
but unfortunally the resolution is to low
to model an anharmonic displacement.
;
####################################################################### 
# 
# 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_TBAI
_database_code_depnum_ccdc_archive 'CCDC 2284092'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;


# was louis41_b

_audit_creation_date             2022-02-25
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C52 H16 F40 Sb4, C16 H36 N, C6 H6'
_chemical_formula_sum            'C74 H55 F40 I N Sb4'
_chemical_formula_weight         2332.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C74H58F40 I N Sb4'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.1683(2)
_cell_length_b                   15.0933(2)
_cell_length_c                   22.5113(3)
_cell_angle_alpha                72.1222(14)
_cell_angle_beta                 78.1365(13)
_cell_angle_gamma                83.5967(13)
_cell_volume                     4161.54(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    91842
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      30.0310
_cell_measurement_theta_min      2.6690
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2246
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0372
0 0 1 0.0429
0 -1 -1 0.1099
0 1 1 0.1216
-1 20 2 0.1173
1 0 0 0.0286
-1 0 0 0.0373
18 4 -1 0.0177
-9 0 -28 0.0345
-11 -2 21 0.0374

_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.066
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
0.0001 -0.0001 -1.0001 0.0189 -0.0125 -0.0249
-0.0001 0.0001 1.0001 -0.0189 0.0125 0.0249
-0.0002 -1.0001 -1.0001 -0.0265 -0.0314 -0.0303
0.0002 1.0001 1.0001 0.0265 0.0314 0.0303
-1.4329 20.3500 1.5837 0.8723 0.4748 0.1168
1.0000 -0.0004 0.0001 0.0145 -0.0485 0.0219
-1.0000 0.0004 -0.0001 -0.0145 0.0485 -0.0219
17.8499 3.5207 -1.1735 0.4414 -0.8130 0.3798
-8.9967 0.0016 -28.0032 0.3979 0.0857 -0.8942
-10.9761 -2.0077 20.9853 -0.6468 0.7564 0.2720

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            276351
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.266
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 106.00   1.00   32.00    --   35.84  38.00 -30.00   92
  2  ω    -33.00  54.00   1.00   32.00    --   35.84 -57.00-180.00   87
  3  ω     39.00 110.00   1.00   32.00    --   35.84 178.00-180.00   71
  4  ω      2.00  31.00   1.00   32.00    --   35.84  87.00   7.49   29
  5  ω     14.00 106.00   1.00   32.00    --   35.84  38.00-120.00   92
  6  ω    -15.00  76.00   1.00   32.00    --   35.84 -99.00-180.00   91
  7  ω     39.00 110.00   1.00   32.00    --   35.84 178.00   0.00   71
  8  ω     37.00 111.00   1.00   32.00    --   35.84-178.00 120.00   74
  9  ω      9.00  36.00   1.00   32.00    --   35.84  73.00 -23.51   27
 10  ω     14.00 106.00   1.00   32.00    --   35.84  38.00  60.00   92
 11  ω      8.00  36.00   1.00   32.00    --   35.84  75.00-106.45   28
 12  ω     11.00 104.00   1.00   32.00    --   35.84  70.00 -96.05   93
 13  ω      9.00  36.00   1.00   32.00    --   35.84  74.00  93.74   27
 14  ω      9.00  36.00   1.00   32.00    --   35.84  73.00-151.86   27
 15  ω    -15.00  76.00   1.00   32.00    --   35.84 -99.00   0.00   91
 16  ω     14.00 106.00   1.00   32.00    --   35.84  38.00 150.00   92
 17  ω      2.00  31.00   1.00   32.00    --   35.84  86.00 149.73   29
 18  ω      0.00  29.00   1.00   32.00    --   35.84  90.00-179.00   29
 19  ω    -33.00  54.00   1.00   32.00    --   35.84 -56.00-104.00   87
 20  ω    -15.00  76.00   1.00   32.00    --   35.84 -99.00 120.00   91
 21  ω     17.00 104.00   1.00   32.00    --   35.84  57.00-180.00   87
 22  ω    -15.00  76.00   1.00   32.00    --   35.84 -99.00-120.00   91
 23  ω     10.00  36.00   1.00   32.00    --   35.84  72.00 140.47   26
 24  ω     10.00  36.00   1.00   32.00    --   35.84  72.00 -73.08   26
 25  ω      8.00  36.00   1.00   32.00    --   35.84  75.00 122.82   28
 26  ω     17.00 104.00   1.00   32.00    --   35.84  57.00  60.00   87
 27  ω     17.00 104.00   1.00   32.00    --   35.84  57.00 -60.00   87
 28  ω     -2.00 108.00   1.00   32.00    --   35.84  19.00-150.00  110
 29  ω     17.00 104.00   1.00   32.00    --   35.84  57.00 150.00   87
 30  ω    -35.00 107.00   1.00   32.00    --   35.84   0.00-180.00  142
 31  ω    -35.00 107.00   1.00   32.00    --   35.84   0.00-150.00  142
 32  ω      9.00  36.00   1.00   32.00    --   35.84  74.00  55.40   27
 33  ω    -35.00 107.00   1.00   32.00    --   35.84   0.00 -90.00  142
 34  ω    -35.00 107.00   1.00   32.00    --   35.84   0.00 -60.00  142
 35  ω    -35.00  53.00   1.00   32.00    --   35.84   0.00 -30.00   88
 36  ω    -35.00 107.00   1.00   32.00    --   35.84   0.00-120.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0145421000
_diffrn_orient_matrix_UB_12      0.0453588000
_diffrn_orient_matrix_UB_13      -0.0188768000
_diffrn_orient_matrix_UB_21      -0.0484580000
_diffrn_orient_matrix_UB_22      0.0189452000
_diffrn_orient_matrix_UB_23      0.0125098000
_diffrn_orient_matrix_UB_31      0.0218623000
_diffrn_orient_matrix_UB_32      0.0053410000
_diffrn_orient_matrix_UB_33      0.0249091000
_diffrn_oxdiff_digest_frames     
;
01d50d8f145b6bb2be64b299d865873ba0027749970
;
_diffrn_oxdiff_digest_hkl        
;
01d846cc3b7d201b9daab8cede9fd0b286ce10
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20916
_reflns_number_total             24364
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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         2.017
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         24364
_refine_ls_number_restraints     2083
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+7.0085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          
;
Disorder of one Sb(C2F5)2 unit with ratio 93:7
and two C2F5 groups with ratio 1:1.
Chemically equivalent bonds of the disordered
parts were restrained to be same. 
Disordered atoms lying very close to eachother
were constrained to have the same thermal 
parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45B-C46B \\sim C45-C46 \\sim C48B-C47B \\sim C48-C47 \\sim C50B-C49B \\sim
C50-C49 \\sim C52B-C51B ~
 C52-C51
 with sigma of 0.02
 F24-C46 \\sim F21B-C45B \\sim F22B-C45B \\sim F23-C46 \\sim F27-C47 \\sim
F27B-C47B \\sim F26-C47 ~
 F26B-C47B \\sim F31-C49 \\sim F31B-C49B \\sim F32B-C49B \\sim F32-C49 \\sim
F37-C51 \\sim F36-C51 ~
 F37B-C51B \\sim F36B-C51B \\sim F24B-C46B \\sim F21-C45 \\sim F23B-C46B \\sim
F22-C45
 with sigma of 0.02
 F29B-C48B \\sim F30-C48 \\sim F30B-C48B \\sim F28-C48 \\sim F28B-C48B \\sim
F29-C48 \\sim F24-C46 ~
 F25-C46 \\sim F23-C46 \\sim F23B-C46B \\sim F24B-C46B \\sim F25B-C46B \\sim
F34-C50 \\sim F34B-C50B ~
 F33-C50 \\sim F33B-C50B \\sim F35-C50 \\sim F35B-C50B \\sim F38B-C52B \\sim
F39B-C52B \\sim F40B-C52B
 \\sim F39-C52 \\sim F40-C52 \\sim F38-C52
 with sigma of 0.02
 F34B-F33B \\sim F33B-F35B
 with sigma of 0.02
 F40B-C51B \\sim C51B-F38B \\sim F40B-C51B \\sim C51B-F39B
 with sigma of 0.02
 C50B-F31B \\sim C50B-F32B
 with sigma of 0.02
 Sb4B-C51B \\sim Sb4-C51 \\sim Sb4-C49 \\sim Sb4B-C49B
 with sigma of 0.02
 F37B-F36B \\sim F37-F36
 with sigma of 0.02
 F39B-F38B \\sim F38B-F40B
 with sigma of 0.02
 C51-F38 \\sim C51-F39 \\sim C51-F40 \\sim C51B-F40B \\sim C51B-F38B \\sim
C51B-F39B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Sb4 \\sim Sb4B \\sim F21 \\sim F21B \\sim F22 \\sim F22B \\sim F23 \\sim F23B
\\sim F24 \\sim F24B \\sim F25 \\sim F25B \\sim F26 \\sim F26B \\sim F27 \\sim
F27B \\sim F28 \\sim F28B \\sim F29 \\sim F29B \\sim F30 \\sim F30B \\sim F31
\\sim F32 \\sim F33 \\sim F34 \\sim F35 \\sim F36 \\sim F37 \\sim F38 \\sim F39
\\sim F40 \\sim F37B \\sim F36B \\sim F38B \\sim F39B \\sim F40B \\sim F31B
\\sim F32B \\sim F35B \\sim F34B \\sim F33B \\sim C45 \\sim C45B \\sim C46
\\sim C46B \\sim C47 \\sim C47B \\sim C48 \\sim C48B \\sim C49 \\sim C49B \\sim
C50 \\sim C50B \\sim C51 \\sim C51B \\sim C52 \\sim C52B: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(F33B) = Uanis(F33)
Uanis(F35) = Uanis(F35B)
Uanis(F32) = Uanis(F32B)
Uanis(C49B) = Uanis(C49)
Uanis(F34) = Uanis(F34B)
Uanis(C50B) = Uanis(C50)
Uanis(F31) = Uanis(F31B)
Uanis(Sb4B) = Uanis(Sb4)
4. Rigid body (RIGU) restrains
 Sb4, Sb4B, F21, F21B, F22, F22B, F23, F23B, F24, F24B, F25, F25B, F26, F26B,
 F27, F27B, F28, F28B, F29, F29B, F30, F30B, F31, F32, F33, F34, F35, F36, F37,
 F38, F39, F40, F37B, F36B, F38B, F39B, F40B, F31B, F32B, F35B, F34B, F33B, C45,
  C45B, C46, C46B, C47, C47B, C48, C48B, C49, C49B, C50, C50B, C51, C51B, C52,
 C52B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Sb4B)=Sof(F37B)=Sof(F36B)=Sof(F38B)=Sof(F39B)=Sof(F40B)=Sof(F31B)=
 Sof(F32B)=Sof(F35B)=Sof(F34B)=Sof(F33B)=Sof(C49B)=Sof(C50B)=Sof(C51B)=
 Sof(C52B)=1-FVAR(1)
 Sof(Sb4)=Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=Sof(F36)=Sof(F37)=
 Sof(F38)=Sof(F39)=Sof(F40)=Sof(C49)=Sof(C50)=Sof(C51)=Sof(C52)=FVAR(1)
 Fixed Sof: F21(0.5) F21B(0.5) F22(0.5) F22B(0.5) F23(0.5) F23B(0.5) F24(0.5)
 F24B(0.5) F25(0.5) F25B(0.5) F26(0.5) F26B(0.5) F27(0.5) F27B(0.5) F28(0.5)
 F28B(0.5) F29(0.5) F29B(0.5) F30(0.5) F30B(0.5) C45(0.5) C45B(0.5) C46(0.5)
 C46B(0.5) C47(0.5) C47B(0.5) C48(0.5) C48B(0.5)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C17(H17), C24(H24)
6.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C57(H57A,H57B), C58(H58A,
 H58B), C59(H59A,H59B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
 C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C20(H20), C21(H21),
 C22(H22), C26(H26), C27(H27), C28(H28), C69(H69), C70(H70), C71(H71), C72(H72),
  C73(H73), C74(H74)
6.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C68(H68A,H68B,
 H68C)
;
_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
I1 I 0.36205(2) 0.13662(2) 0.70768(2) 0.03274(5) Uani 1 1 d . . . . .
Sb1 Sb 0.41579(2) 0.25664(2) 0.80724(2) 0.02458(4) Uani 1 1 d . . . . .
Sb2 Sb 0.34228(2) 0.33415(2) 0.58160(2) 0.02255(4) Uani 1 1 d . . . . .
Sb3 Sb 0.34959(2) -0.09399(2) 0.81324(2) 0.03236(5) Uani 1 1 d . . . . .
Sb4 Sb 0.28940(3) -0.03869(2) 0.62831(2) 0.02573(7) Uani 0.9287(11) 1 d D U P A
1
Sb4B Sb 0.2557(3) -0.0215(2) 0.61282(18) 0.02573(7) Uani 0.0713(11) 1 d D U P A
2
F1 F 0.33400(17) 0.35941(15) 0.90987(10) 0.0467(5) Uani 1 1 d . . . . .
F2 F 0.4973(2) 0.38177(19) 0.86548(11) 0.0643(7) Uani 1 1 d . . . . .
F3 F 0.39036(19) 0.17802(17) 0.96770(9) 0.0539(6) Uani 1 1 d . . . . .
F4 F 0.55020(18) 0.2063(2) 0.92568(11) 0.0733(9) Uani 1 1 d . . . . .
F5 F 0.4650(2) 0.2796(2) 0.99013(10) 0.0630(7) Uani 1 1 d . . . . .
F6 F 0.31724(12) 0.39804(12) 0.70843(7) 0.0298(3) Uani 1 1 d . . . . .
F7 F 0.34257(13) 0.46131(12) 0.77932(8) 0.0320(4) Uani 1 1 d . . . . .
F8 F 0.53085(15) 0.39266(15) 0.66652(9) 0.0445(5) Uani 1 1 d . . . . .
F9 F 0.45426(16) 0.52894(15) 0.65949(11) 0.0548(6) Uani 1 1 d . . . . .
F10 F 0.54635(14) 0.46688(15) 0.73225(11) 0.0454(5) Uani 1 1 d . . . . .
F11 F 0.36528(16) 0.46797(15) 0.44869(9) 0.0480(5) Uani 1 1 d . . . . .
F12 F 0.20097(14) 0.46607(15) 0.49319(9) 0.0430(5) Uani 1 1 d . . . . .
F13 F 0.2883(2) 0.62786(15) 0.47402(14) 0.0707(8) Uani 1 1 d . . . . .
F14 F 0.4050(2) 0.55638(16) 0.52880(15) 0.0708(8) Uani 1 1 d . . . . .
F15 F 0.2444(2) 0.55412(16) 0.57365(12) 0.0641(7) Uani 1 1 d . . . . .
F16 F 0.2873(2) 0.29193(17) 0.46808(10) 0.0582(6) Uani 1 1 d . . . . .
F17 F 0.28894(18) 0.16843(14) 0.54920(9) 0.0469(5) Uani 1 1 d . . . . .
F18 F 0.4457(3) 0.1748(2) 0.44450(14) 0.0917(12) Uani 1 1 d . . . . .
F19 F 0.4999(2) 0.2951(2) 0.45753(15) 0.0866(11) Uani 1 1 d . . . . .
F20 F 0.4951(2) 0.1627(3) 0.53213(18) 0.0923(10) Uani 1 1 d . . . . .
F21 F 0.3608(14) 0.0348(8) 0.8937(12) 0.043(2) Uani 0.5 1 d D U P B 1
F21B F 0.5340(4) -0.1345(4) 0.8722(3) 0.0518(14) Uani 0.5 1 d D U P C 2
F22 F 0.3867(10) -0.1081(6) 0.9496(4) 0.048(2) Uani 0.5 1 d D U P B 1
F22B F 0.5320(9) 0.0089(9) 0.8114(4) 0.048(2) Uani 0.5 1 d D U P C 2
F23 F 0.5512(10) 0.0233(9) 0.8204(5) 0.051(2) Uani 0.5 1 d D U P B 1
F23B F 0.3774(11) -0.0869(6) 0.9588(5) 0.048(2) Uani 0.5 1 d D U P C 2
F24 F 0.5723(4) -0.1190(5) 0.8739(5) 0.076(2) Uani 0.5 1 d D U P B 1
F24B F 0.3709(13) 0.0532(8) 0.8969(11) 0.042(3) Uani 0.5 1 d D U P C 2
F25 F 0.5582(5) -0.0118(8) 0.9186(5) 0.077(3) Uani 0.5 1 d D U P B 1
F25B F 0.5167(5) -0.0037(7) 0.9321(4) 0.0630(19) Uani 0.5 1 d D U P C 2
F26 F 0.2989(6) -0.2582(5) 0.9417(3) 0.065(2) Uani 0.5 1 d D U P D 1
F26B F 0.3468(4) -0.2475(5) 0.9393(3) 0.0420(12) Uani 0.5 1 d D U P E 2
F27 F 0.2535(7) -0.2769(7) 0.8590(4) 0.062(2) Uani 0.5 1 d D U P D 1
F27B F 0.2419(7) -0.2659(7) 0.8819(3) 0.0406(14) Uani 0.5 1 d D U P E 2
F28 F 0.4082(14) -0.3991(10) 0.9007(7) 0.0430(19) Uani 0.5 1 d D U P D 1
F28B F 0.3920(16) -0.3988(12) 0.8946(10) 0.070(5) Uani 0.5 1 d D U P E 2
F29 F 0.4988(5) -0.2919(5) 0.8948(4) 0.071(2) Uani 0.5 1 d D U P D 1
F29B F 0.4002(8) -0.3139(7) 0.8012(4) 0.102(3) Uani 0.5 1 d D U P E 2
F30 F 0.4585(6) -0.3018(5) 0.8102(3) 0.0603(18) Uani 0.5 1 d D U P D 1
F30B F 0.5110(5) -0.2943(5) 0.8542(5) 0.099(3) Uani 0.5 1 d D U P E 2
F31 F 0.2015(3) -0.1792(2) 0.74253(15) 0.0566(8) Uani 0.9287(11) 1 d D U P A 1
F32 F 0.1333(2) -0.1928(2) 0.66477(17) 0.0555(8) Uani 0.9287(11) 1 d D U P A 1
F33 F 0.3014(3) -0.2834(2) 0.6253(2) 0.0927(12) Uani 0.9287(11) 1 d D U P A 1
F34 F 0.2648(3) -0.33817(18) 0.72703(18) 0.0811(10) Uani 0.9287(11) 1 d D U P A
1
F35 F 0.3907(2) -0.2471(2) 0.68093(19) 0.0821(12) Uani 0.9287(11) 1 d D U P A 1
F36 F 0.3379(2) 0.00819(19) 0.48931(10) 0.0561(6) Uani 0.9287(11) 1 d D U P A 1
F37 F 0.2764(2) -0.13087(19) 0.53036(14) 0.0612(7) Uani 0.9287(11) 1 d D U P A
1
F38 F 0.0808(2) -0.0510(3) 0.54984(14) 0.0674(8) Uani 0.9287(11) 1 d D U P A 1
F39 F 0.1419(2) 0.0855(2) 0.51074(13) 0.0616(8) Uani 0.9287(11) 1 d D U P A 1
F40 F 0.1635(3) -0.0068(3) 0.45289(14) 0.0861(11) Uani 0.9287(11) 1 d D U P A 1
F37B F 0.275(4) -0.079(4) 0.493(2) 0.103(12) Uani 0.0713(11) 1 d D U P A 2
F36B F 0.127(3) -0.109(3) 0.560(2) 0.083(9) Uani 0.0713(11) 1 d D U P A 2
F38B F 0.085(3) 0.001(4) 0.4611(19) 0.105(11) Uani 0.0713(11) 1 d D U P A 2
F39B F 0.095(5) 0.090(4) 0.525(3) 0.132(15) Uani 0.0713(11) 1 d D U P A 2
F40B F 0.213(4) 0.097(3) 0.457(2) 0.126(12) Uani 0.0713(11) 1 d D U P A 2
F31B F 0.179(5) -0.153(3) 0.739(2) 0.0566(8) Uani 0.0713(11) 1 d D U P A 2
F32B F 0.109(3) -0.177(3) 0.679(3) 0.0555(8) Uani 0.0713(11) 1 d D U P A 2
F35B F 0.361(3) -0.248(4) 0.705(2) 0.0821(12) Uani 0.0713(11) 1 d D U P A 2
F34B F 0.245(4) -0.332(2) 0.686(2) 0.0811(10) Uani 0.0713(11) 1 d D U P A 2
F33B F 0.339(4) -0.254(4) 0.628(3) 0.0927(12) Uani 0.0713(11) 1 d D U P A 2
C1 C 0.05571(18) 0.25360(16) 0.87940(11) 0.0185(4) Uani 1 1 d . . . . .
C2 C -0.01761(18) 0.24347(15) 0.84469(10) 0.0165(4) Uani 1 1 d . . . . .
C3 C 0.01269(18) 0.22111(15) 0.78181(10) 0.0168(4) Uani 1 1 d . . . . .
H3 H 0.087737 0.233477 0.764744 0.020 Uiso 1 1 calc R . . . .
C4 C -0.05189(18) 0.28707(15) 0.73626(11) 0.0167(4) Uani 1 1 d . . . . .
C5 C -0.01136(19) 0.33269(16) 0.67243(11) 0.0187(4) Uani 1 1 d . . . . .
C6 C -0.0785(2) 0.38997(17) 0.63313(12) 0.0235(5) Uani 1 1 d . . . . .
H6 H -0.051481 0.420615 0.589986 0.028 Uiso 1 1 calc R . . . .
C7 C -0.1825(2) 0.40198(17) 0.65645(12) 0.0245(5) Uani 1 1 d . . . . .
H7 H -0.226959 0.440268 0.629437 0.029 Uiso 1 1 calc R . . . .
C8 C -0.22251(19) 0.35764(17) 0.72008(12) 0.0220(5) Uani 1 1 d . . . . .
H8 H -0.294209 0.366307 0.736358 0.026 Uiso 1 1 calc R . . . .
C9 C -0.15774(18) 0.30101(15) 0.75953(11) 0.0179(4) Uani 1 1 d . . . . .
C10 C -0.19880(18) 0.24799(16) 0.82750(11) 0.0192(4) Uani 1 1 d . . . . .
H10 H -0.267425 0.277905 0.841592 0.023 Uiso 1 1 calc R . . . .
C11 C -0.12337(18) 0.25608(16) 0.86791(11) 0.0184(4) Uani 1 1 d . . . . .
C12 C -0.1565(2) 0.27717(18) 0.92499(11) 0.0224(5) Uani 1 1 d . . . . .
H12 H -0.228645 0.284817 0.940506 0.027 Uiso 1 1 calc R . . . .
C13 C -0.0841(2) 0.28715(19) 0.95958(12) 0.0253(5) Uani 1 1 d . . . . .
H13 H -0.106781 0.301581 0.998579 0.030 Uiso 1 1 calc R . . . .
C14 C 0.0208(2) 0.27593(18) 0.93683(11) 0.0231(5) Uani 1 1 d . . . . .
H14 H 0.070006 0.283375 0.960209 0.028 Uiso 1 1 calc R . . . .
C15 C 0.0111(2) -0.00767(17) 0.89662(12) 0.0255(5) Uani 1 1 d . . . . .
C16 C -0.0481(2) 0.05869(16) 0.85734(11) 0.0207(4) Uani 1 1 d . . . . .
C17 C -0.00408(19) 0.11276(16) 0.78960(11) 0.0194(4) Uani 1 1 d . . . . .
H17 H 0.064505 0.082314 0.776058 0.023 Uiso 1 1 calc R . . . .
C18 C -0.0787(2) 0.10531(16) 0.74855(11) 0.0208(4) Uani 1 1 d . . . . .
C19 C -0.0464(2) 0.08282(18) 0.69131(12) 0.0257(5) Uani 1 1 d . . . . .
C20 C -0.1193(3) 0.0847(2) 0.65362(14) 0.0327(6) Uani 1 1 d . . . . .
H20 H -0.097230 0.070508 0.614510 0.039 Uiso 1 1 calc R . . . .
C21 C -0.2228(3) 0.1070(2) 0.67263(14) 0.0341(6) Uani 1 1 d . . . . .
H21 H -0.271274 0.110476 0.645920 0.041 Uiso 1 1 calc R . . . .
C22 C -0.2565(2) 0.12456(19) 0.73141(13) 0.0284(5) Uani 1 1 d . . . . .
H22 H -0.328155 0.137705 0.745302 0.034 Uiso 1 1 calc R . . . .
C23 C -0.1847(2) 0.12268(16) 0.76935(12) 0.0221(5) Uani 1 1 d . . . . .
C24 C -0.21545(19) 0.14145(17) 0.83331(11) 0.0213(4) Uani 1 1 d . . . . .
H24 H -0.290870 0.129745 0.849264 0.026 Uiso 1 1 calc R . . . .
C25 C -0.1539(2) 0.07304(17) 0.87916(11) 0.0226(5) Uani 1 1 d . . . . .
C26 C -0.2001(2) 0.02348(19) 0.94002(12) 0.0291(6) Uani 1 1 d . . . . .
H26 H -0.272257 0.033419 0.954480 0.035 Uiso 1 1 calc R . . . .
C27 C -0.1405(3) -0.0407(2) 0.97976(13) 0.0347(6) Uani 1 1 d . . . . .
H27 H -0.171723 -0.073558 1.021635 0.042 Uiso 1 1 calc R . . . .
C28 C -0.0361(2) -0.0565(2) 0.95822(13) 0.0323(6) Uani 1 1 d . . . . .
H28 H 0.004118 -0.100855 0.985277 0.039 Uiso 1 1 calc R . . . .
C29 C 0.16524(19) 0.24622(17) 0.85665(11) 0.0203(4) Uani 1 1 d . . . . .
C30 C 0.2576(2) 0.24549(18) 0.83850(12) 0.0239(5) Uani 1 1 d . . . . .
C31 C 0.0969(2) 0.32349(17) 0.64597(11) 0.0215(5) Uani 1 1 d . . . . .
C32 C 0.1862(2) 0.32020(19) 0.62089(12) 0.0256(5) Uani 1 1 d . . . . .
C33 C 0.1182(2) -0.03070(18) 0.87415(12) 0.0282(6) Uani 1 1 d . . . . .
C34 C 0.2064(3) -0.0545(2) 0.85645(14) 0.0352(7) Uani 1 1 d . . . . .
C35 C 0.0595(2) 0.05353(19) 0.67182(12) 0.0280(5) Uani 1 1 d . . . . .
C36 C 0.1451(3) 0.0226(2) 0.65478(14) 0.0329(6) Uani 1 1 d . . . . .
C37 C 0.4234(2) 0.3170(2) 0.88720(14) 0.0348(6) Uani 1 1 d . . . . .
C38 C 0.4575(3) 0.2445(3) 0.94389(15) 0.0433(8) Uani 1 1 d . . . . .
C39 C 0.38583(19) 0.40199(19) 0.74504(12) 0.0253(5) Uani 1 1 d . . . . .
C40 C 0.4814(2) 0.4487(2) 0.69949(15) 0.0362(7) Uani 1 1 d . . . . .
C41 C 0.2991(2) 0.4627(2) 0.50491(13) 0.0322(6) Uani 1 1 d . . . . .
C42 C 0.3090(3) 0.5517(2) 0.51975(19) 0.0464(8) Uani 1 1 d . . . . .
C43 C 0.3384(3) 0.2478(2) 0.51666(14) 0.0360(7) Uani 1 1 d . . . . .
C44 C 0.4466(4) 0.2193(3) 0.4871(2) 0.0596(12) Uani 1 1 d . . . . .
C45 C 0.4075(4) -0.0486(4) 0.8901(3) 0.0270(10) Uani 0.5 1 d D U P B 1
C45B C 0.4703(5) -0.0568(4) 0.8546(3) 0.0374(13) Uani 0.5 1 d D U P C 2
C46 C 0.5232(5) -0.0380(4) 0.8770(3) 0.0430(15) Uani 0.5 1 d D U P B 1
C46B C 0.4350(6) -0.0239(5) 0.9117(3) 0.0440(14) Uani 0.5 1 d D U P C 2
C47 C 0.3290(10) -0.2445(14) 0.8791(6) 0.035(3) Uani 0.5 1 d D U P D 1
C47B C 0.3392(10) -0.2402(14) 0.8793(6) 0.030(2) Uani 0.5 1 d D U P E 2
C48 C 0.4237(8) -0.3100(10) 0.8707(4) 0.0319(16) Uani 0.5 1 d D U P D 1
C48B C 0.4147(9) -0.3136(11) 0.8580(6) 0.058(3) Uani 0.5 1 d D U P E 2
C49 C 0.2229(3) -0.1789(2) 0.6809(2) 0.0396(8) Uani 0.9287(11) 1 d D U P A 1
C49B C 0.206(3) -0.1600(17) 0.6793(16) 0.0396(8) Uani 0.0713(11) 1 d D U P A 2
C50 C 0.2958(3) -0.2641(3) 0.6787(3) 0.0577(11) Uani 0.9287(11) 1 d D U P A 1
C50B C 0.275(3) -0.247(3) 0.681(3) 0.0577(11) Uani 0.0713(11) 1 d D U P A 2
C51 C 0.2612(3) -0.0416(2) 0.53407(16) 0.0391(7) Uani 0.9287(11) 1 d D U P A 1
C51B C 0.200(3) -0.048(2) 0.5329(13) 0.077(8) Uani 0.0713(11) 1 d D U P A 2
C52 C 0.1615(4) -0.0031(3) 0.51197(19) 0.0534(10) Uani 0.9287(11) 1 d D U P A 1
C52B C 0.144(3) 0.033(3) 0.4918(15) 0.093(9) Uani 0.0713(11) 1 d D U P A 2
N1 N 0.85905(17) 0.64193(15) 0.72103(11) 0.0251(4) Uani 1 1 d . . . . .
C53 C 0.8754(2) 0.6341(2) 0.65346(14) 0.0315(6) Uani 1 1 d . . . . .
H53A H 0.898214 0.568938 0.654662 0.038 Uiso 1 1 calc R . . . .
H53B H 0.807612 0.647289 0.639077 0.038 Uiso 1 1 calc R . . . .
C54 C 0.9534(3) 0.6980(2) 0.60475(15) 0.0376(7) Uani 1 1 d . . . . .
H54A H 1.017737 0.694011 0.621899 0.045 Uiso 1 1 calc R . . . .
H54B H 0.924527 0.763222 0.596241 0.045 Uiso 1 1 calc R . . . .
C55 C 0.9791(3) 0.6717(3) 0.54311(17) 0.0462(8) Uani 1 1 d . . . . .
H55A H 1.013241 0.608405 0.551167 0.055 Uiso 1 1 calc R . . . .
H55B H 0.913832 0.670227 0.528186 0.055 Uiso 1 1 calc R . . . .
C56 C 1.0496(4) 0.7393(3) 0.49180(18) 0.0540(10) Uani 1 1 d . . . . .
H56A H 1.063091 0.720271 0.452870 0.081 Uiso 1 1 calc GR . . . .
H56B H 1.115451 0.739227 0.505690 0.081 Uiso 1 1 calc GR . . . .
H56C H 1.016090 0.802062 0.483544 0.081 Uiso 1 1 calc GR . . . .
C57 C 0.8280(2) 0.74147(18) 0.72169(14) 0.0274(5) Uani 1 1 d . . . . .
H57A H 0.886208 0.781262 0.696959 0.033 Uiso 1 1 calc R . . . .
H57B H 0.817487 0.743868 0.766007 0.033 Uiso 1 1 calc R . . . .
C58 C 0.7304(2) 0.7823(2) 0.69503(15) 0.0337(6) Uani 1 1 d . . . . .
H58A H 0.743523 0.789574 0.648919 0.040 Uiso 1 1 calc R . . . .
H58B H 0.673601 0.739133 0.715614 0.040 Uiso 1 1 calc R . . . .
C59 C 0.6976(3) 0.8763(2) 0.70618(18) 0.0401(7) Uani 1 1 d . . . . .
H59A H 0.682586 0.868223 0.752417 0.048 Uiso 1 1 calc R . . . .
H59B H 0.755891 0.918248 0.687131 0.048 Uiso 1 1 calc R . . . .
C60 C 0.6026(3) 0.9214(2) 0.67822(17) 0.0422(8) Uani 1 1 d . . . . .
H60A H 0.619944 0.937516 0.631824 0.063 Uiso 1 1 calc GR . . . .
H60B H 0.579942 0.978127 0.690882 0.063 Uiso 1 1 calc GR . . . .
H60C H 0.546582 0.877874 0.693856 0.063 Uiso 1 1 calc GR . . . .
C61 C 0.7740(2) 0.57700(19) 0.76116(14) 0.0279(5) Uani 1 1 d . . . . .
H61A H 0.709953 0.597095 0.742977 0.034 Uiso 1 1 calc R . . . .
H61B H 0.795223 0.513364 0.757953 0.034 Uiso 1 1 calc R . . . .
C62 C 0.7486(2) 0.5726(2) 0.83098(14) 0.0307(6) Uani 1 1 d . . . . .
H62A H 0.722122 0.634761 0.835303 0.037 Uiso 1 1 calc R . . . .
H62B H 0.812447 0.554897 0.849653 0.037 Uiso 1 1 calc R . . . .
C63 C 0.6671(2) 0.5014(2) 0.86640(15) 0.0327(6) Uani 1 1 d . . . . .
H63A H 0.602264 0.521376 0.849001 0.039 Uiso 1 1 calc R . . . .
H63B H 0.692082 0.440436 0.859323 0.039 Uiso 1 1 calc R . . . .
C64 C 0.6437(3) 0.4898(3) 0.93682(17) 0.0448(8) Uani 1 1 d . . . . .
H64A H 0.619624 0.550097 0.944075 0.067 Uiso 1 1 calc GR . . . .
H64B H 0.706832 0.466855 0.954689 0.067 Uiso 1 1 calc GR . . . .
H64C H 0.589513 0.445031 0.957415 0.067 Uiso 1 1 calc GR . . . .
C65 C 0.9584(2) 0.61368(18) 0.74825(15) 0.0286(5) Uani 1 1 d . . . . .
H65A H 1.014639 0.652450 0.719212 0.034 Uiso 1 1 calc R . . . .
H65B H 0.947752 0.627404 0.789436 0.034 Uiso 1 1 calc R . . . .
C66 C 0.9937(2) 0.5118(2) 0.75832(19) 0.0405(7) Uani 1 1 d . . . . .
H66A H 0.995996 0.495234 0.718765 0.049 Uiso 1 1 calc R . . . .
H66B H 0.942829 0.472555 0.792128 0.049 Uiso 1 1 calc R . . . .
C67 C 1.1010(2) 0.4918(2) 0.77701(17) 0.0393(7) Uani 1 1 d . . . . .
H67A H 1.123148 0.425873 0.780241 0.047 Uiso 1 1 calc R . . . .
H67B H 1.151301 0.531214 0.742898 0.047 Uiso 1 1 calc R . . . .
C68 C 1.1051(3) 0.5095(3) 0.83903(18) 0.0488(9) Uani 1 1 d . . . . .
H68A H 1.096419 0.576595 0.833826 0.073 Uiso 1 1 calc GR . . . .
H68B H 1.172293 0.485702 0.851488 0.073 Uiso 1 1 calc GR . . . .
H68C H 1.049116 0.477518 0.871976 0.073 Uiso 1 1 calc GR . . . .
C69 C 0.1632(3) 0.1501(3) 0.1504(2) 0.0542(10) Uani 1 1 d . . . . .
H69 H 0.198911 0.094823 0.171520 0.065 Uiso 1 1 calc R . . . .
C70 C 0.0580(3) 0.1642(3) 0.16967(18) 0.0462(8) Uani 1 1 d . . . . .
H70 H 0.020716 0.118739 0.203983 0.055 Uiso 1 1 calc R . . . .
C71 C 0.0071(3) 0.2445(3) 0.13896(18) 0.0454(8) Uani 1 1 d . . . . .
H71 H -0.065522 0.254025 0.152133 0.055 Uiso 1 1 calc R . . . .
C72 C 0.0602(3) 0.3115(3) 0.08926(18) 0.0481(8) Uani 1 1 d . . . . .
H72 H 0.024325 0.366875 0.068563 0.058 Uiso 1 1 calc R . . . .
C73 C 0.1661(3) 0.2976(3) 0.06964(18) 0.0564(11) Uani 1 1 d . . . . .
H73 H 0.203272 0.343375 0.035489 0.068 Uiso 1 1 calc R . . . .
C74 C 0.2169(3) 0.2168(4) 0.1002(2) 0.0604(12) Uani 1 1 d . . . . .
H74 H 0.289306 0.206730 0.086643 0.073 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C30 2.066(3) . ?
Sb1 C37 2.276(3) . ?
Sb1 C39 2.253(3) . ?
Sb2 C32 2.070(3) . ?
Sb2 C41 2.274(3) . ?
Sb2 C43 2.248(3) . ?
Sb3 C34 2.051(3) . ?
Sb3 C45 2.331(7) . ?
Sb3 C45B 2.200(7) . ?
Sb3 C47 2.311(19) . ?
Sb3 C47B 2.25(2) . ?
Sb4 C36 2.074(3) . ?
Sb4 C49 2.257(3) . ?
Sb4 C51 2.242(3) . ?
Sb4B C36 1.749(5) . ?
Sb4B C49B 2.239(17) . ?
Sb4B C51B 2.229(16) . ?
F1 C37 1.357(4) . ?
F2 C37 1.366(4) . ?
F3 C38 1.323(4) . ?
F4 C38 1.332(4) . ?
F5 C38 1.328(4) . ?
F6 C39 1.359(3) . ?
F7 C39 1.361(3) . ?
F8 C40 1.324(4) . ?
F9 C40 1.331(3) . ?
F10 C40 1.337(4) . ?
F11 C41 1.367(3) . ?
F12 C41 1.364(3) . ?
F13 C42 1.332(4) . ?
F14 C42 1.334(4) . ?
F15 C42 1.339(5) . ?
F16 C43 1.359(4) . ?
F17 C43 1.354(3) . ?
F18 C44 1.331(5) . ?
F19 C44 1.328(5) . ?
F20 C44 1.333(6) . ?
F21 C45 1.356(10) . ?
F21B C45B 1.366(7) . ?
F22 C45 1.357(9) . ?
F22B C45B 1.362(9) . ?
F23 C46 1.332(9) . ?
F23B C46B 1.348(10) . ?
F24 C46 1.332(8) . ?
F24B C46B 1.354(11) . ?
F25 C46 1.302(9) . ?
F25B C46B 1.350(9) . ?
F26 C47 1.341(11) . ?
F26B C47B 1.343(10) . ?
F27 C47 1.362(11) . ?
F27B C47B 1.364(11) . ?
F28 C48 1.323(10) . ?
F28B C48B 1.324(11) . ?
F29 C48 1.312(9) . ?
F29B C48B 1.332(11) . ?
F30 C48 1.318(9) . ?
F30B C48B 1.313(11) . ?
F31 C49 1.357(4) . ?
F32 C49 1.359(4) . ?
F33 C50 1.310(6) . ?
F34 C50 1.331(5) . ?
F35 C50 1.316(5) . ?
F36 C51 1.373(4) . ?
F37 C51 1.366(4) . ?
F38 C52 1.342(5) . ?
F39 C52 1.326(5) . ?
F40 C52 1.343(4) . ?
F37B C51B 1.342(14) . ?
F36B C51B 1.330(14) . ?
F38B C52B 1.349(14) . ?
F39B C52B 1.344(15) . ?
F40B C52B 1.345(15) . ?
F31B C49B 1.342(15) . ?
F32B C49B 1.341(15) . ?
F35B C50B 1.353(15) . ?
F34B C50B 1.350(15) . ?
F33B C50B 1.339(15) . ?
C1 C2 1.408(3) . ?
C1 C14 1.409(3) . ?
C1 C29 1.432(3) . ?
C2 C3 1.519(3) . ?
C2 C11 1.397(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.520(3) . ?
C3 C17 1.626(3) . ?
C4 C5 1.408(3) . ?
C4 C9 1.401(3) . ?
C5 C6 1.412(3) . ?
C5 C31 1.437(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 C10 1.510(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.515(3) . ?
C10 C24 1.609(3) . ?
C11 C12 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(3) . ?
C15 C28 1.405(4) . ?
C15 C33 1.439(4) . ?
C16 C17 1.518(3) . ?
C16 C25 1.395(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.515(4) . ?
C18 C19 1.403(3) . ?
C18 C23 1.400(4) . ?
C19 C20 1.398(4) . ?
C19 C35 1.436(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(4) . ?
C23 C24 1.517(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.514(3) . ?
C25 C26 1.392(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.200(4) . ?
C31 C32 1.198(4) . ?
C33 C34 1.200(4) . ?
C35 C36 1.205(4) . ?
C37 C38 1.516(4) . ?
C39 C40 1.534(4) . ?
C41 C42 1.506(5) . ?
C43 C44 1.520(5) . ?
C45 C46 1.508(7) . ?
C45B C46B 1.485(9) . ?
C47 C48 1.520(11) . ?
C47B C48B 1.527(11) . ?
C49 C50 1.524(5) . ?
C49B C50B 1.508(16) . ?
C51 C52 1.493(6) . ?
C51B C52B 1.508(16) . ?
N1 C53 1.531(4) . ?
N1 C57 1.516(3) . ?
N1 C61 1.522(3) . ?
N1 C65 1.522(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.515(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.521(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.511(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.518(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.516(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.515(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.520(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.525(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.510(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.517(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.529(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.512(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C70 1.378(6) . ?
C69 C74 1.388(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.375(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.380(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.386(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.378(7) . ?
C74 H74 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
C30 Sb1 C37 89.52(11) . . ?
C30 Sb1 C39 89.33(10) . . ?
C39 Sb1 C37 89.22(11) . . ?
C32 Sb2 C41 89.19(10) . . ?
C32 Sb2 C43 93.24(11) . . ?
C43 Sb2 C41 88.82(12) . . ?
C34 Sb3 C45 83.24(16) . . ?
C34 Sb3 C45B 109.05(18) . . ?
C34 Sb3 C47 89.7(4) . . ?
C34 Sb3 C47B 91.8(4) . . ?
C45B Sb3 C47B 94.5(3) . . ?
C47 Sb3 C45 91.8(3) . . ?
C36 Sb4 C49 88.18(12) . . ?
C36 Sb4 C51 95.62(13) . . ?
C51 Sb4 C49 93.93(14) . . ?
C36 Sb4B C49B 84.4(11) . . ?
C36 Sb4B C51B 104.4(10) . . ?
C51B Sb4B C49B 92.4(14) . . ?
C2 C1 C14 119.3(2) . . ?
C2 C1 C29 122.0(2) . . ?
C14 C1 C29 118.7(2) . . ?
C1 C2 C3 123.0(2) . . ?
C11 C2 C1 119.2(2) . . ?
C11 C2 C3 117.7(2) . . ?
C2 C3 H3 108.7 . . ?
C2 C3 C4 107.38(18) . . ?
C2 C3 C17 111.93(18) . . ?
C4 C3 H3 108.7 . . ?
C4 C3 C17 111.50(18) . . ?
C17 C3 H3 108.7 . . ?
C5 C4 C3 123.5(2) . . ?
C9 C4 C3 117.4(2) . . ?
C9 C4 C5 119.1(2) . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 C31 122.0(2) . . ?
C6 C5 C31 118.7(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C10 117.4(2) . . ?
C8 C9 C4 120.7(2) . . ?
C8 C9 C10 121.9(2) . . ?
C9 C10 H10 108.6 . . ?
C9 C10 C11 107.99(19) . . ?
C9 C10 C24 110.51(19) . . ?
C11 C10 H10 108.6 . . ?
C11 C10 C24 112.54(19) . . ?
C24 C10 H10 108.6 . . ?
C2 C11 C10 117.1(2) . . ?
C12 C11 C2 120.7(2) . . ?
C12 C11 C10 122.2(2) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.2 . . ?
C1 C14 H14 119.6 . . ?
C13 C14 C1 120.9(2) . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C28 119.5(3) . . ?
C16 C15 C33 121.4(2) . . ?
C28 C15 C33 119.0(2) . . ?
C15 C16 C17 122.9(2) . . ?
C25 C16 C15 119.5(2) . . ?
C25 C16 C17 117.4(2) . . ?
C3 C17 H17 108.6 . . ?
C16 C17 C3 112.79(18) . . ?
C16 C17 H17 108.6 . . ?
C18 C17 C3 111.07(18) . . ?
C18 C17 C16 106.9(2) . . ?
C18 C17 H17 108.6 . . ?
C19 C18 C17 123.2(2) . . ?
C23 C18 C17 117.5(2) . . ?
C23 C18 C19 119.3(2) . . ?
C18 C19 C35 121.3(2) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 C35 119.0(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C24 117.0(2) . . ?
C22 C23 C18 120.4(2) . . ?
C22 C23 C24 122.7(2) . . ?
C10 C24 H24 108.3 . . ?
C23 C24 C10 111.33(19) . . ?
C23 C24 H24 108.3 . . ?
C25 C24 C10 112.2(2) . . ?
C25 C24 C23 108.4(2) . . ?
C25 C24 H24 108.3 . . ?
C16 C25 C24 117.3(2) . . ?
C26 C25 C16 120.5(2) . . ?
C26 C25 C24 122.2(2) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C15 C28 H28 119.7 . . ?
C27 C28 C15 120.5(3) . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C1 175.6(3) . . ?
C29 C30 Sb1 174.8(2) . . ?
C32 C31 C5 176.1(3) . . ?
C31 C32 Sb2 170.6(2) . . ?
C34 C33 C15 176.7(3) . . ?
C33 C34 Sb3 171.0(3) . . ?
C36 C35 C19 174.5(3) . . ?
C35 C36 Sb4 176.5(3) . . ?
C35 C36 Sb4B 165.0(3) . . ?
F1 C37 Sb1 115.78(18) . . ?
F1 C37 F2 107.3(3) . . ?
F1 C37 C38 106.5(3) . . ?
F2 C37 Sb1 108.2(2) . . ?
F2 C37 C38 105.9(3) . . ?
C38 C37 Sb1 112.6(2) . . ?
F3 C38 F4 108.5(3) . . ?
F3 C38 F5 107.8(3) . . ?
F3 C38 C37 110.0(3) . . ?
F4 C38 C37 109.5(3) . . ?
F5 C38 F4 107.9(3) . . ?
F5 C38 C37 113.1(3) . . ?
F6 C39 Sb1 108.24(17) . . ?
F6 C39 F7 107.3(2) . . ?
F6 C39 C40 106.6(2) . . ?
F7 C39 Sb1 112.34(16) . . ?
F7 C39 C40 106.5(2) . . ?
C40 C39 Sb1 115.52(17) . . ?
F8 C40 F9 109.0(3) . . ?
F8 C40 F10 108.7(2) . . ?
F8 C40 C39 110.0(3) . . ?
F9 C40 F10 107.9(3) . . ?
F9 C40 C39 111.1(2) . . ?
F10 C40 C39 110.0(3) . . ?
F11 C41 Sb2 110.1(2) . . ?
F11 C41 C42 105.8(3) . . ?
F12 C41 Sb2 115.02(18) . . ?
F12 C41 F11 106.6(2) . . ?
F12 C41 C42 106.4(3) . . ?
C42 C41 Sb2 112.3(2) . . ?
F13 C42 F14 107.8(3) . . ?
F13 C42 F15 108.2(3) . . ?
F13 C42 C41 113.1(3) . . ?
F14 C42 F15 106.9(3) . . ?
F14 C42 C41 110.4(3) . . ?
F15 C42 C41 110.1(3) . . ?
F16 C43 Sb2 113.4(2) . . ?
F16 C43 C44 106.9(3) . . ?
F17 C43 Sb2 110.33(18) . . ?
F17 C43 F16 106.5(3) . . ?
F17 C43 C44 107.1(3) . . ?
C44 C43 Sb2 112.3(2) . . ?
F18 C44 F20 107.7(4) . . ?
F18 C44 C43 112.9(4) . . ?
F19 C44 F18 107.4(3) . . ?
F19 C44 F20 109.8(4) . . ?
F19 C44 C43 109.1(3) . . ?
F20 C44 C43 109.8(3) . . ?
F21 C45 Sb3 109.8(9) . . ?
F21 C45 F22 106.1(11) . . ?
F21 C45 C46 107.2(9) . . ?
F22 C45 Sb3 114.5(6) . . ?
F22 C45 C46 105.0(7) . . ?
C46 C45 Sb3 113.6(4) . . ?
F21B C45B Sb3 107.6(5) . . ?
F21B C45B C46B 106.5(5) . . ?
F22B C45B Sb3 111.9(5) . . ?
F22B C45B F21B 105.9(8) . . ?
F22B C45B C46B 107.1(8) . . ?
C46B C45B Sb3 117.1(4) . . ?
F23 C46 C45 109.8(7) . . ?
F24 C46 F23 106.5(9) . . ?
F24 C46 C45 109.2(5) . . ?
F25 C46 F23 107.9(8) . . ?
F25 C46 F24 107.7(7) . . ?
F25 C46 C45 115.4(6) . . ?
F23B C46B F24B 105.4(11) . . ?
F23B C46B F25B 110.3(10) . . ?
F23B C46B C45B 111.6(7) . . ?
F24B C46B C45B 108.9(10) . . ?
F25B C46B F24B 109.6(10) . . ?
F25B C46B C45B 110.9(6) . . ?
F26 C47 Sb3 118.9(11) . . ?
F26 C47 F27 106.9(11) . . ?
F26 C47 C48 106.6(11) . . ?
F27 C47 Sb3 104.5(10) . . ?
F27 C47 C48 105.1(11) . . ?
C48 C47 Sb3 113.7(9) . . ?
F26B C47B Sb3 114.3(11) . . ?
F26B C47B F27B 106.2(10) . . ?
F26B C47B C48B 107.8(11) . . ?
F27B C47B Sb3 105.6(10) . . ?
F27B C47B C48B 106.2(12) . . ?
C48B C47B Sb3 116.0(9) . . ?
F28 C48 C47 114.6(12) . . ?
F29 C48 F28 103.6(13) . . ?
F29 C48 F30 108.3(8) . . ?
F29 C48 C47 110.9(9) . . ?
F30 C48 F28 108.2(11) . . ?
F30 C48 C47 110.8(9) . . ?
F28B C48B F29B 103.6(14) . . ?
F28B C48B C47B 111.3(14) . . ?
F29B C48B C47B 108.5(10) . . ?
F30B C48B F28B 113.3(15) . . ?
F30B C48B F29B 109.5(11) . . ?
F30B C48B C47B 110.3(11) . . ?
F31 C49 Sb4 104.0(2) . . ?
F31 C49 F32 107.9(3) . . ?
F31 C49 C50 105.8(3) . . ?
F32 C49 Sb4 114.8(3) . . ?
F32 C49 C50 107.2(3) . . ?
C50 C49 Sb4 116.4(3) . . ?
F31B C49B Sb4B 110(3) . . ?
F31B C49B C50B 109(2) . . ?
F32B C49B Sb4B 113(3) . . ?
F32B C49B F31B 91(5) . . ?
F32B C49B C50B 109(2) . . ?
C50B C49B Sb4B 121(3) . . ?
F33 C50 F34 109.3(4) . . ?
F33 C50 F35 106.5(4) . . ?
F33 C50 C49 110.6(4) . . ?
F34 C50 C49 111.3(4) . . ?
F35 C50 F34 108.9(4) . . ?
F35 C50 C49 110.1(4) . . ?
F35B C50B C49B 112(3) . . ?
F34B C50B F35B 115(5) . . ?
F34B C50B C49B 127(3) . . ?
F33B C50B F35B 87(3) . . ?
F33B C50B F34B 86(3) . . ?
F33B C50B C49B 119(4) . . ?
F36 C51 Sb4 106.1(2) . . ?
F36 C51 C52 105.8(3) . . ?
F37 C51 Sb4 109.3(3) . . ?
F37 C51 F36 106.2(3) . . ?
F37 C51 C52 107.1(3) . . ?
C52 C51 Sb4 121.3(2) . . ?
F37B C51B Sb4B 114(3) . . ?
F37B C51B C52B 106(3) . . ?
F36B C51B Sb4B 106(2) . . ?
F36B C51B F37B 110.8(19) . . ?
F36B C51B C52B 103(3) . . ?
C52B C51B Sb4B 116.8(18) . . ?
F38 C52 F40 107.4(3) . . ?
F38 C52 C51 111.3(4) . . ?
F39 C52 F38 107.6(4) . . ?
F39 C52 F40 106.8(4) . . ?
F39 C52 C51 112.0(3) . . ?
F40 C52 C51 111.4(4) . . ?
F38B C52B C51B 110.0(16) . . ?
F39B C52B F38B 116(3) . . ?
F39B C52B F40B 92(5) . . ?
F39B C52B C51B 110.6(17) . . ?
F40B C52B F38B 118(3) . . ?
F40B C52B C51B 108.5(16) . . ?
C57 N1 C53 110.7(2) . . ?
C57 N1 C61 110.6(2) . . ?
C57 N1 C65 107.5(2) . . ?
C61 N1 C53 107.3(2) . . ?
C65 N1 C53 111.0(2) . . ?
C65 N1 C61 109.8(2) . . ?
N1 C53 H53A 108.4 . . ?
N1 C53 H53B 108.4 . . ?
H53A C53 H53B 107.4 . . ?
C54 C53 N1 115.7(2) . . ?
C54 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C53 C54 C55 111.2(3) . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C54 C55 H55A 109.1 . . ?
C54 C55 H55B 109.1 . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 C54 112.3(3) . . ?
C56 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C57 H57A 108.5 . . ?
N1 C57 H57B 108.5 . . ?
N1 C57 C58 115.0(2) . . ?
H57A C57 H57B 107.5 . . ?
C58 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C59 C58 C57 110.8(3) . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C58 C59 H59A 109.0 . . ?
C58 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 C58 112.7(3) . . ?
C60 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C61 H61A 108.5 . . ?
N1 C61 H61B 108.4 . . ?
H61A C61 H61B 107.5 . . ?
C62 C61 N1 115.3(2) . . ?
C62 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
C61 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
C61 C62 C63 110.0(2) . . ?
H62A C62 H62B 108.2 . . ?
C63 C62 H62A 109.7 . . ?
C63 C62 H62B 109.7 . . ?
C62 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 C62 112.3(3) . . ?
C64 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N1 C65 H65A 108.6 . . ?
N1 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C66 C65 N1 114.4(2) . . ?
C66 C65 H65A 108.6 . . ?
C66 C65 H65B 108.6 . . ?
C65 C66 H66A 109.4 . . ?
C65 C66 H66B 109.4 . . ?
C65 C66 C67 111.3(3) . . ?
H66A C66 H66B 108.0 . . ?
C67 C66 H66A 109.4 . . ?
C67 C66 H66B 109.4 . . ?
C66 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 C66 113.9(3) . . ?
C68 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 H69 120.1 . . ?
C70 C69 C74 119.7(4) . . ?
C74 C69 H69 120.1 . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.7(4) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 119.6 . . ?
C70 C71 C72 120.9(4) . . ?
C72 C71 H71 119.6 . . ?
C71 C72 H72 120.1 . . ?
C71 C72 C73 119.7(4) . . ?
C73 C72 H72 120.1 . . ?
C72 C73 H73 120.3 . . ?
C74 C73 C72 119.4(4) . . ?
C74 C73 H73 120.3 . . ?
C69 C74 H74 119.7 . . ?
C73 C74 C69 120.6(4) . . ?
C73 C74 H74 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C37 C38 F3 -61.3(3) . . . . ?
Sb1 C37 C38 F4 57.9(3) . . . . ?
Sb1 C37 C38 F5 178.2(2) . . . . ?
Sb1 C39 C40 F8 51.4(3) . . . . ?
Sb1 C39 C40 F9 172.2(2) . . . . ?
Sb1 C39 C40 F10 -68.4(3) . . . . ?
Sb2 C41 C42 F13 177.3(3) . . . . ?
Sb2 C41 C42 F14 56.4(3) . . . . ?
Sb2 C41 C42 F15 -61.5(3) . . . . ?
Sb2 C43 C44 F18 -174.8(3) . . . . ?
Sb2 C43 C44 F19 -55.3(4) . . . . ?
Sb2 C43 C44 F20 65.1(4) . . . . ?
Sb3 C45 C46 F23 57.2(9) . . . . ?
Sb3 C45 C46 F24 -59.3(7) . . . . ?
Sb3 C45 C46 F25 179.3(7) . . . . ?
Sb3 C45B C46B F23B 56.6(9) . . . . ?
Sb3 C45B C46B F24B -59.3(10) . . . . ?
Sb3 C45B C46B F25B 179.9(6) . . . . ?
Sb3 C47 C48 F28 -170.2(11) . . . . ?
Sb3 C47 C48 F29 72.9(10) . . . . ?
Sb3 C47 C48 F30 -47.5(11) . . . . ?
Sb3 C47B C48B F28B -170.3(13) . . . . ?
Sb3 C47B C48B F29B -57.0(12) . . . . ?
Sb3 C47B C48B F30B 63.0(11) . . . . ?
Sb4 C49 C50 F33 -80.4(4) . . . . ?
Sb4 C49 C50 F34 157.9(3) . . . . ?
Sb4 C49 C50 F35 37.0(5) . . . . ?
Sb4 C51 C52 F38 -63.8(4) . . . . ?
Sb4 C51 C52 F39 56.7(5) . . . . ?
Sb4 C51 C52 F40 176.3(3) . . . . ?
Sb4B C49B C50B F35B 70(5) . . . . ?
Sb4B C49B C50B F34B -139(5) . . . . ?
Sb4B C49B C50B F33B -30(4) . . . . ?
Sb4B C51B C52B F38B -159(3) . . . . ?
Sb4B C51B C52B F39B -29(4) . . . . ?
Sb4B C51B C52B F40B 70(3) . . . . ?
F1 C37 C38 F3 66.7(4) . . . . ?
F1 C37 C38 F4 -174.2(3) . . . . ?
F1 C37 C38 F5 -53.9(3) . . . . ?
F2 C37 C38 F3 -179.3(3) . . . . ?
F2 C37 C38 F4 -60.2(4) . . . . ?
F2 C37 C38 F5 60.2(4) . . . . ?
F6 C39 C40 F8 -68.9(3) . . . . ?
F6 C39 C40 F9 52.0(3) . . . . ?
F6 C39 C40 F10 171.4(2) . . . . ?
F7 C39 C40 F8 176.9(2) . . . . ?
F7 C39 C40 F9 -62.3(3) . . . . ?
F7 C39 C40 F10 57.1(3) . . . . ?
F11 C41 C42 F13 57.1(4) . . . . ?
F11 C41 C42 F14 -63.8(4) . . . . ?
F11 C41 C42 F15 178.3(3) . . . . ?
F12 C41 C42 F13 -56.0(4) . . . . ?
F12 C41 C42 F14 -176.9(3) . . . . ?
F12 C41 C42 F15 65.2(3) . . . . ?
F16 C43 C44 F18 -49.9(4) . . . . ?
F16 C43 C44 F19 69.6(4) . . . . ?
F16 C43 C44 F20 -170.0(3) . . . . ?
F17 C43 C44 F18 64.0(5) . . . . ?
F17 C43 C44 F19 -176.6(3) . . . . ?
F17 C43 C44 F20 -56.2(4) . . . . ?
F21 C45 C46 F23 -64.3(14) . . . . ?
F21 C45 C46 F24 179.2(12) . . . . ?
F21 C45 C46 F25 57.8(13) . . . . ?
F21B C45B C46B F23B -63.9(10) . . . . ?
F21B C45B C46B F24B -179.8(9) . . . . ?
F21B C45B C46B F25B 59.5(8) . . . . ?
F22 C45 C46 F23 -176.9(9) . . . . ?
F22 C45 C46 F24 66.7(9) . . . . ?
F22 C45 C46 F25 -54.8(9) . . . . ?
F22B C45B C46B F23B -176.8(10) . . . . ?
F22B C45B C46B F24B 67.3(11) . . . . ?
F22B C45B C46B F25B -53.5(9) . . . . ?
F26 C47 C48 F28 56.8(16) . . . . ?
F26 C47 C48 F29 -60.1(14) . . . . ?
F26 C47 C48 F30 179.6(11) . . . . ?
F26B C47B C48B F28B 60.2(18) . . . . ?
F26B C47B C48B F29B 173.5(11) . . . . ?
F26B C47B C48B F30B -66.5(15) . . . . ?
F27 C47 C48 F28 -56.5(15) . . . . ?
F27 C47 C48 F29 -173.3(10) . . . . ?
F27 C47 C48 F30 66.3(13) . . . . ?
F27B C47B C48B F28B -53.3(16) . . . . ?
F27B C47B C48B F29B 60.0(14) . . . . ?
F27B C47B C48B F30B 180.0(11) . . . . ?
F31 C49 C50 F33 164.6(4) . . . . ?
F31 C49 C50 F34 42.9(5) . . . . ?
F31 C49 C50 F35 -78.0(5) . . . . ?
F32 C49 C50 F33 49.6(5) . . . . ?
F32 C49 C50 F34 -72.1(5) . . . . ?
F32 C49 C50 F35 167.1(4) . . . . ?
F36 C51 C52 F38 175.6(3) . . . . ?
F36 C51 C52 F39 -63.9(4) . . . . ?
F36 C51 C52 F40 55.6(4) . . . . ?
F37 C51 C52 F38 62.6(4) . . . . ?
F37 C51 C52 F39 -176.9(3) . . . . ?
F37 C51 C52 F40 -57.4(5) . . . . ?
F37B C51B C52B F38B 73(3) . . . . ?
F37B C51B C52B F39B -157(4) . . . . ?
F37B C51B C52B F40B -58(4) . . . . ?
F36B C51B C52B F38B -43(3) . . . . ?
F36B C51B C52B F39B 87(4) . . . . ?
F36B C51B C52B F40B -174(3) . . . . ?
F31B C49B C50B F35B -58(6) . . . . ?
F31B C49B C50B F34B 93(6) . . . . ?
F31B C49B C50B F33B -158(4) . . . . ?
F32B C49B C50B F35B -156(5) . . . . ?
F32B C49B C50B F34B -5(7) . . . . ?
F32B C49B C50B F33B 104(4) . . . . ?
C1 C2 C3 C4 -133.5(2) . . . . ?
C1 C2 C3 C17 103.8(2) . . . . ?
C1 C2 C11 C10 177.7(2) . . . . ?
C1 C2 C11 C12 -0.8(3) . . . . ?
C2 C1 C14 C13 0.6(4) . . . . ?
C2 C3 C4 C5 137.2(2) . . . . ?
C2 C3 C4 C9 -44.1(3) . . . . ?
C2 C3 C17 C16 1.2(3) . . . . ?
C2 C3 C17 C18 121.2(2) . . . . ?
C2 C11 C12 C13 0.8(4) . . . . ?
C3 C2 C11 C10 -1.1(3) . . . . ?
C3 C2 C11 C12 -179.7(2) . . . . ?
C3 C4 C5 C6 177.6(2) . . . . ?
C3 C4 C5 C31 -3.0(3) . . . . ?
C3 C4 C9 C8 -177.7(2) . . . . ?
C3 C4 C9 C10 -1.0(3) . . . . ?
C3 C17 C18 C19 103.6(3) . . . . ?
C3 C17 C18 C23 -75.9(3) . . . . ?
C4 C3 C17 C16 -119.1(2) . . . . ?
C4 C3 C17 C18 0.9(3) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C4 C9 C10 C11 45.6(3) . . . . ?
C4 C9 C10 C24 -77.9(3) . . . . ?
C5 C4 C9 C8 1.1(3) . . . . ?
C5 C4 C9 C10 177.8(2) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C7 C8 C9 C4 -0.3(4) . . . . ?
C7 C8 C9 C10 -176.8(2) . . . . ?
C8 C9 C10 C11 -137.8(2) . . . . ?
C8 C9 C10 C24 98.7(3) . . . . ?
C9 C4 C5 C6 -1.1(3) . . . . ?
C9 C4 C5 C31 178.3(2) . . . . ?
C9 C10 C11 C2 -44.5(3) . . . . ?
C9 C10 C11 C12 134.1(2) . . . . ?
C9 C10 C24 C23 0.5(3) . . . . ?
C9 C10 C24 C25 122.2(2) . . . . ?
C10 C11 C12 C13 -177.7(2) . . . . ?
C10 C24 C25 C16 -78.7(3) . . . . ?
C10 C24 C25 C26 103.4(3) . . . . ?
C11 C2 C3 C4 45.3(3) . . . . ?
C11 C2 C3 C17 -77.4(2) . . . . ?
C11 C10 C24 C23 -120.3(2) . . . . ?
C11 C10 C24 C25 1.4(3) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C1 -0.6(4) . . . . ?
C14 C1 C2 C3 178.9(2) . . . . ?
C14 C1 C2 C11 0.2(3) . . . . ?
C15 C16 C17 C3 -107.0(3) . . . . ?
C15 C16 C17 C18 130.6(3) . . . . ?
C15 C16 C25 C24 -176.5(2) . . . . ?
C15 C16 C25 C26 1.5(4) . . . . ?
C16 C15 C28 C27 1.1(4) . . . . ?
C16 C17 C18 C19 -132.9(2) . . . . ?
C16 C17 C18 C23 47.6(3) . . . . ?
C16 C25 C26 C27 0.3(4) . . . . ?
C17 C3 C4 C5 -99.9(2) . . . . ?
C17 C3 C4 C9 78.9(2) . . . . ?
C17 C16 C25 C24 -0.1(3) . . . . ?
C17 C16 C25 C26 177.8(2) . . . . ?
C17 C18 C19 C20 -174.8(2) . . . . ?
C17 C18 C19 C35 8.1(4) . . . . ?
C17 C18 C23 C22 174.7(2) . . . . ?
C17 C18 C23 C24 -3.7(3) . . . . ?
C18 C19 C20 C21 -1.1(4) . . . . ?
C18 C23 C24 C10 81.3(3) . . . . ?
C18 C23 C24 C25 -42.6(3) . . . . ?
C19 C18 C23 C22 -4.8(4) . . . . ?
C19 C18 C23 C24 176.8(2) . . . . ?
C19 C20 C21 C22 -2.4(4) . . . . ?
C20 C21 C22 C23 2.3(4) . . . . ?
C21 C22 C23 C18 1.4(4) . . . . ?
C21 C22 C23 C24 179.7(2) . . . . ?
C22 C23 C24 C10 -97.0(3) . . . . ?
C22 C23 C24 C25 139.0(2) . . . . ?
C23 C18 C19 C20 4.7(4) . . . . ?
C23 C18 C19 C35 -172.4(2) . . . . ?
C23 C24 C25 C16 44.6(3) . . . . ?
C23 C24 C25 C26 -133.2(3) . . . . ?
C24 C10 C11 C2 77.8(3) . . . . ?
C24 C10 C11 C12 -103.6(3) . . . . ?
C24 C25 C26 C27 178.1(3) . . . . ?
C25 C16 C17 C3 76.8(3) . . . . ?
C25 C16 C17 C18 -45.6(3) . . . . ?
C25 C26 C27 C28 -1.4(5) . . . . ?
C26 C27 C28 C15 0.7(5) . . . . ?
C28 C15 C16 C17 -178.3(2) . . . . ?
C28 C15 C16 C25 -2.2(4) . . . . ?
C29 C1 C2 C3 2.0(3) . . . . ?
C29 C1 C2 C11 -176.8(2) . . . . ?
C29 C1 C14 C13 177.6(2) . . . . ?
C31 C5 C6 C7 -179.1(2) . . . . ?
C33 C15 C16 C17 -1.7(4) . . . . ?
C33 C15 C16 C25 174.4(3) . . . . ?
C33 C15 C28 C27 -175.6(3) . . . . ?
C35 C19 C20 C21 176.1(3) . . . . ?
C49B Sb4B C36 C35 -100.4(15) . . . . ?
C51B Sb4B C36 C35 -9.4(15) . . . . ?
N1 C53 C54 C55 168.9(3) . . . . ?
N1 C57 C58 C59 172.0(3) . . . . ?
N1 C61 C62 C63 -176.8(2) . . . . ?
N1 C65 C66 C67 172.2(3) . . . . ?
C53 N1 C57 C58 57.8(3) . . . . ?
C53 N1 C61 C62 178.2(2) . . . . ?
C53 N1 C65 C66 -65.7(3) . . . . ?
C53 C54 C55 C56 175.1(3) . . . . ?
C57 N1 C53 C54 55.9(3) . . . . ?
C57 N1 C61 C62 -61.0(3) . . . . ?
C57 N1 C65 C66 173.1(3) . . . . ?
C57 C58 C59 C60 177.9(3) . . . . ?
C61 N1 C53 C54 176.7(3) . . . . ?
C61 N1 C57 C58 -61.0(3) . . . . ?
C61 N1 C65 C66 52.7(3) . . . . ?
C61 C62 C63 C64 176.5(3) . . . . ?
C65 N1 C53 C54 -63.4(3) . . . . ?
C65 N1 C57 C58 179.1(2) . . . . ?
C65 N1 C61 C62 57.5(3) . . . . ?
C65 C66 C67 C68 62.3(4) . . . . ?
C69 C70 C71 C72 -0.3(5) . . . . ?
C70 C69 C74 C73 0.6(6) . . . . ?
C70 C71 C72 C73 0.4(5) . . . . ?
C71 C72 C73 C74 0.1(6) . . . . ?
C72 C73 C74 C69 -0.6(6) . . . . ?
C74 C69 C70 C71 -0.2(5) . . . . ?

_olex2_date_sample_data_collection 2022-02-11
_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 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.785

# start Validation Reply Form
_vrf_PLAT910_louis41_b           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: A beam catcher was used, therefore, that can be expected.
;
# end Validation Reply Form

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

data_2xTBABr
_database_code_depnum_ccdc_archive 'CCDC 2284091'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

# was louis54

_audit_creation_date             2023-01-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H16 F40 Sb4, Br, C16 H36 N, C6 H6'
_chemical_formula_sum            'C74 H58 Br F40 N Sb4'
_chemical_formula_weight         2288.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9954(5)
_cell_length_b                   19.9387(5)
_cell_length_c                   26.1599(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.584(2)
_cell_angle_gamma                90
_cell_volume                     8109.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54520
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      34.1090
_cell_measurement_theta_min      2.6440
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.584
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4432
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0660
7 27 -2 0.1109
1 0 -1 0.0466
9 -4 -36 0.0450
1 0 0 0.0749
1 -1 -1 0.1256
1 -1 1 0.1305
-1 0 1 0.0685
0 -1 -1 0.1125
0 1 1 0.1114
0 -1 0 0.1665
1 1 -1 0.1017
-1 -1 1 0.1116
0 0 1 0.0660

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            314023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.452
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  11.00   1.00   18.00    --  -28.13 -99.00 101.12   26
  2  ω    -94.00 -37.00   1.00   18.00    --  -28.13 144.00  93.04   57
  3  ω    -87.00 -30.00   1.00   18.00    --  -28.13 132.00 -38.25   57
  4  ω    -15.00  12.00   1.00   18.00    --  -28.13-101.00   1.77   27
  5  ω    -61.00  49.00   1.00   18.00    --  -28.13  19.00-120.00  110
  6  ω      3.00  97.00   1.00   18.00    --   28.13  57.00   0.00   94
  7  ω    -43.00  49.00   1.00   18.00    --   28.13 -38.00 -30.00   92
  8  ω      0.00  97.00   1.00   18.00    --   28.13  67.00-124.15   97
  9  ω      6.00  82.00   1.00   18.00    --   28.13-125.00 -39.28   76
 10  ω    -40.00  53.00   1.00   18.00    --   28.13 -57.00  90.00   93
 11  ω      7.00  99.00   1.00   18.00    --   28.13  38.00  90.00   92
 12  ω      7.00  99.00   1.00   18.00    --   28.13  38.00 150.00   92
 13  ω    -14.00  13.00   1.00   18.00    --  -28.13-103.00  59.20   27
 14  ω    -58.00  21.00   1.00   18.00    --  -28.13  77.00 -90.00   79
 15  ω    -16.00  10.00   1.00   18.00    --  -28.13 -98.00-133.25   26
 16  ω    -53.00  40.00   1.00   18.00    --  -28.13  57.00 120.00   93
 17  ω    -15.00  11.00   1.00   18.00    --  -28.13 -99.00 -58.58   26
 18  ω    -94.00 -37.00   1.00   18.00    --  -28.13 144.00  45.11   57
 19  ω   -113.00 -58.00   1.00   18.00    --  -28.13 178.00-180.00   55
 20  ω      7.00  99.00   1.00   18.00    --   28.13  38.00 -90.00   92
 21  ω     39.00 112.00   1.00   18.00    --   28.13 178.00   0.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17906
_reflns_number_total             23701
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.802
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         23701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+42.7570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1455
_refine_special_details          
;
Hydrogen atoms were taken into account using a 
riding model. Some adp's of -CF3 groups indicate 
disordering, but this could not be modelled reasonably.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C17(H17), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C57(H57A,H57B), C58(H58A,
 H58B), C59(H59A,H59B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
 C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C20(H20), C21(H21),
 C22(H22), C26(H26), C27(H27), C28(H28), C69(H69), C70(H70), C71(H71), C72(H72),
  C73(H73), C74(H74)
2.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C68(H68A,H68B,
 H68C)
;
_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 0.46306(2) 0.67658(2) 0.58479(2) 0.02368(7) Uani 1 1 d . . . . .
Sb2 Sb 0.53702(2) 0.94279(2) 0.61106(2) 0.02382(7) Uani 1 1 d . . . . .
Sb3 Sb 0.19887(2) 0.66333(2) 0.53221(2) 0.02791(8) Uani 1 1 d . . . . .
Sb4 Sb 0.28347(2) 0.96094(2) 0.55510(2) 0.02467(7) Uani 1 1 d . . . . .
F1 F 0.6107(2) 0.58368(17) 0.57622(13) 0.0405(7) Uani 1 1 d . . . . .
F2 F 0.4880(2) 0.53279(17) 0.56650(14) 0.0439(8) Uani 1 1 d . . . . .
F3 F 0.5037(2) 0.53031(17) 0.67099(15) 0.0455(8) Uani 1 1 d . . . . .
F4 F 0.6217(2) 0.58663(17) 0.68450(13) 0.0423(8) Uani 1 1 d . . . . .
F5 F 0.6141(2) 0.48928(17) 0.64848(14) 0.0453(8) Uani 1 1 d . . . . .
F6 F 0.65145(18) 0.70034(15) 0.63509(12) 0.0318(6) Uani 1 1 d . . . . .
F7 F 0.57728(19) 0.79175(14) 0.63127(12) 0.0311(6) Uani 1 1 d . . . . .
F8 F 0.6958(2) 0.78614(19) 0.56993(14) 0.0447(8) Uani 1 1 d . . . . .
F9 F 0.5651(3) 0.8001(2) 0.52701(15) 0.0564(10) Uani 1 1 d . . . . .
F10 F 0.6266(3) 0.7050(2) 0.52636(14) 0.0555(10) Uani 1 1 d . . . . .
F11 F 0.71436(19) 0.88988(17) 0.64443(13) 0.0384(7) Uani 1 1 d . . . . .
F12 F 0.7145(2) 0.99917(17) 0.64959(15) 0.0441(8) Uani 1 1 d . . . . .
F13 F 0.6565(2) 0.9882(2) 0.74092(13) 0.0505(9) Uani 1 1 d . . . . .
F14 F 0.7765(2) 0.9389(2) 0.74159(15) 0.0551(10) Uani 1 1 d . . . . .
F15 F 0.6611(2) 0.8802(2) 0.73394(14) 0.0497(9) Uani 1 1 d . . . . .
F16 F 0.4436(2) 1.07020(16) 0.61916(12) 0.0355(7) Uani 1 1 d . . . . .
F17 F 0.5753(2) 1.08110(16) 0.66350(12) 0.0383(7) Uani 1 1 d . . . . .
F18 F 0.6259(2) 1.0801(2) 0.56882(16) 0.0535(10) Uani 1 1 d . . . . .
F19 F 0.4928(2) 1.07407(18) 0.52825(13) 0.0448(8) Uani 1 1 d . . . . .
F20 F 0.5381(3) 1.15882(17) 0.57746(16) 0.0550(10) Uani 1 1 d . . . . .
F21 F 0.0432(2) 0.5962(2) 0.55970(15) 0.0543(10) Uani 1 1 d . . . . .
F22 F 0.0445(2) 0.5880(2) 0.47663(15) 0.0521(9) Uani 1 1 d . . . . .
F23 F -0.0845(2) 0.6633(2) 0.49490(16) 0.0544(10) Uani 1 1 d . . . . .
F24 F 0.0085(2) 0.7212(2) 0.46504(13) 0.0481(9) Uani 1 1 d . . . . .
F25 F 0.0044(2) 0.7276(2) 0.54710(15) 0.0535(9) Uani 1 1 d . . . . .
F26 F 0.3191(2) 0.56066(18) 0.59096(12) 0.0406(7) Uani 1 1 d . . . . .
F27 F 0.1889(3) 0.5240(2) 0.5799(2) 0.0682(13) Uani 1 1 d . . . . .
F28 F 0.3141(4) 0.5402(3) 0.48932(19) 0.097(2) Uani 1 1 d . . . . .
F29 F 0.1842(4) 0.5063(3) 0.4748(3) 0.117(3) Uani 1 1 d . . . . .
F30 F 0.2824(4) 0.4522(3) 0.5288(3) 0.107(2) Uani 1 1 d . . . . .
F31 F 0.0613(2) 0.92355(19) 0.53835(14) 0.0451(8) Uani 1 1 d . . . . .
F32 F 0.1353(3) 0.8316(2) 0.53964(19) 0.0656(13) Uani 1 1 d . . . . .
F33 F 0.2045(3) 0.8820(2) 0.46167(15) 0.0607(11) Uani 1 1 d . . . . .
F34 F 0.0425(2) 0.8634(2) 0.46839(15) 0.0558(10) Uani 1 1 d . . . . .
F35 F 0.1351(3) 0.9728(2) 0.46262(14) 0.0601(11) Uani 1 1 d . . . . .
F36 F 0.2451(2) 1.08770(16) 0.60390(13) 0.0432(8) Uani 1 1 d . . . . .
F37 F 0.1284(2) 1.05786(15) 0.54796(13) 0.0363(7) Uani 1 1 d . . . . .
F38 F 0.2086(3) 1.0945(3) 0.46826(16) 0.0716(13) Uani 1 1 d . . . . .
F39 F 0.3168(3) 1.1261(2) 0.5274(2) 0.0740(15) Uani 1 1 d . . . . .
F40 F 0.1939(3) 1.1717(2) 0.5207(2) 0.0725(14) Uani 1 1 d . . . . .
C1 C 0.4302(3) 0.6857(2) 0.75831(17) 0.0195(8) Uani 1 1 d . . . . .
C2 C 0.3962(2) 0.7416(2) 0.77834(16) 0.0187(8) Uani 1 1 d . . . . .
C3 C 0.3682(3) 0.8045(2) 0.74673(16) 0.0182(7) Uani 1 1 d . . . . .
H3 H 0.395318 0.805154 0.715983 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4001(3) 0.8644(2) 0.78133(16) 0.0180(7) Uani 1 1 d . . . . .
C5 C 0.4409(3) 0.9196(2) 0.76505(17) 0.0213(8) Uani 1 1 d . . . . .
C6 C 0.4672(3) 0.9735(2) 0.79987(19) 0.0263(9) Uani 1 1 d . . . . .
H6 H 0.494158 1.011430 0.788721 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4541(3) 0.9715(2) 0.84985(19) 0.0274(9) Uani 1 1 d . . . . .
H7 H 0.472032 1.008083 0.873134 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4149(3) 0.9165(2) 0.86640(17) 0.0241(9) Uani 1 1 d . . . . .
H8 H 0.406166 0.915366 0.901077 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3883(3) 0.8632(2) 0.83266(16) 0.0200(8) Uani 1 1 d . . . . .
C10 C 0.3462(3) 0.8016(2) 0.84926(16) 0.0187(8) Uani 1 1 d . . . . .
H10 H 0.359488 0.800171 0.888552 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3851(2) 0.7400(2) 0.82991(17) 0.0188(8) Uani 1 1 d . . . . .
C12 C 0.4086(3) 0.6840(2) 0.86125(17) 0.0215(8) Uani 1 1 d . . . . .
H12 H 0.401678 0.683674 0.896334 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4424(3) 0.6282(2) 0.84140(19) 0.0254(9) Uani 1 1 d . . . . .
H13 H 0.458087 0.589575 0.862796 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4530(3) 0.6289(2) 0.79103(18) 0.0243(9) Uani 1 1 d . . . . .
H14 H 0.476048 0.590523 0.777763 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1948(3) 0.6899(2) 0.70902(17) 0.0212(8) Uani 1 1 d . . . . .
C16 C 0.2218(3) 0.7454(2) 0.74206(17) 0.0206(8) Uani 1 1 d . . . . .
C17 C 0.2639(3) 0.8065(2) 0.72502(16) 0.0187(8) Uani 1 1 d . . . . .
H17 H 0.250065 0.807967 0.685714 0.022 Uiso 1 1 calc R U . . .
C18 C 0.2277(3) 0.8683(2) 0.74484(17) 0.0206(8) Uani 1 1 d . . . . .
C19 C 0.2108(3) 0.9284(2) 0.71560(17) 0.0206(8) Uani 1 1 d . . . . .
C20 C 0.1816(3) 0.9849(2) 0.73767(18) 0.0239(9) Uani 1 1 d . . . . .
H20 H 0.170575 1.025190 0.717909 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1686(3) 0.9826(2) 0.78812(19) 0.0266(9) Uani 1 1 d . . . . .
H21 H 0.148122 1.021186 0.802693 0.032 Uiso 1 1 calc R U . . .
C22 C 0.1856(3) 0.9238(2) 0.81755(18) 0.0250(9) Uani 1 1 d . . . . .
H22 H 0.177068 0.922313 0.852261 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2152(3) 0.8671(2) 0.79607(16) 0.0199(8) Uani 1 1 d . . . . .
C24 C 0.2433(3) 0.8040(2) 0.82749(16) 0.0202(8) Uani 1 1 d . . . . .
H24 H 0.216291 0.803664 0.858305 0.024 Uiso 1 1 calc R U . . .
C25 C 0.2110(3) 0.7438(2) 0.79368(16) 0.0205(8) Uani 1 1 d . . . . .
C26 C 0.1760(3) 0.6881(2) 0.81236(19) 0.0249(9) Uani 1 1 d . . . . .
H26 H 0.169123 0.687692 0.847452 0.030 Uiso 1 1 calc R U . . .
C27 C 0.1508(3) 0.6324(2) 0.77998(18) 0.0259(9) Uani 1 1 d . . . . .
H27 H 0.127314 0.594118 0.793094 0.031 Uiso 1 1 calc R U . . .
C28 C 0.1600(3) 0.6334(2) 0.72903(19) 0.0255(9) Uani 1 1 d . . . . .
H28 H 0.142785 0.595521 0.707038 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4425(3) 0.6848(2) 0.70571(18) 0.0219(8) Uani 1 1 d . . . . .
C30 C 0.4541(3) 0.6827(2) 0.66219(19) 0.0239(9) Uani 1 1 d . . . . .
C31 C 0.4596(3) 0.9238(2) 0.71416(18) 0.0225(8) Uani 1 1 d . . . . .
C32 C 0.4816(3) 0.9313(2) 0.67377(19) 0.0271(9) Uani 1 1 d . . . . .
C33 C 0.2019(3) 0.6881(2) 0.65559(18) 0.0244(9) Uani 1 1 d . . . . .
C34 C 0.2027(3) 0.6817(3) 0.6103(2) 0.0312(10) Uani 1 1 d . . . . .
C35 C 0.2268(3) 0.9326(2) 0.66398(17) 0.0216(8) Uani 1 1 d . . . . .
C36 C 0.2404(3) 0.9379(2) 0.62115(17) 0.0237(9) Uani 1 1 d . . . . .
C37 C 0.5402(3) 0.5779(2) 0.5977(2) 0.0284(10) Uani 1 1 d . . . . .
C38 C 0.5705(4) 0.5467(3) 0.6510(2) 0.0345(11) Uani 1 1 d . . . . .
C39 C 0.6192(4) 0.7572(3) 0.5557(2) 0.0345(11) Uani 1 1 d . . . . .
C40 C 0.5856(3) 0.7353(2) 0.60331(18) 0.0267(9) Uani 1 1 d . . . . .
C41 C 0.6730(3) 0.9428(2) 0.6605(2) 0.0290(10) Uani 1 1 d . . . . .
C42 C 0.6907(4) 0.9374(3) 0.7203(2) 0.0413(13) Uani 1 1 d . . . . .
C43 C 0.5258(3) 1.0547(2) 0.6185(2) 0.0271(9) Uani 1 1 d . . . . .
C44 C 0.5461(4) 1.0932(3) 0.5730(2) 0.0372(12) Uani 1 1 d . . . . .
C45 C 0.0611(3) 0.6303(3) 0.5187(2) 0.0356(11) Uani 1 1 d . . . . .
C46 C -0.0031(4) 0.6865(3) 0.5064(2) 0.0398(13) Uani 1 1 d . . . . .
C47 C 0.2413(4) 0.5567(3) 0.5556(2) 0.0409(13) Uani 1 1 d . . . . .
C48 C 0.2566(6) 0.5129(4) 0.5109(4) 0.073(3) Uani 1 1 d . . . . .
C49 C 0.1739(4) 0.9194(3) 0.4950(2) 0.0417(13) Uani 1 1 d . . . . .
C50 C 0.1033(4) 0.8847(3) 0.5106(3) 0.0480(15) Uani 1 1 d . . . . .
C51 C 0.2147(3) 1.0604(3) 0.5545(2) 0.0316(10) Uani 1 1 d . . . . .
C52 C 0.2324(4) 1.1149(3) 0.5174(3) 0.0463(14) Uani 1 1 d . . . . .
Br1 Br 0.36478(4) 0.81412(3) 0.56870(2) 0.03657(12) Uani 1 1 d . . . . .
N1 N -0.0955(3) 0.7620(2) 0.73108(18) 0.0303(9) Uani 1 1 d . . . . .
C53 C -0.0915(3) 0.8247(3) 0.6991(2) 0.0312(10) Uani 1 1 d . . . . .
H53A H -0.108924 0.863410 0.717927 0.037 Uiso 1 1 calc R U . . .
H53B H -0.134193 0.820379 0.665075 0.037 Uiso 1 1 calc R U . . .
C54 C -0.0038(3) 0.8401(3) 0.6880(2) 0.0380(12) Uani 1 1 d . . . . .
H54A H 0.036563 0.855479 0.720606 0.046 Uiso 1 1 calc R U . . .
H54B H 0.020237 0.798984 0.675663 0.046 Uiso 1 1 calc R U . . .
C55 C -0.0144(4) 0.8945(4) 0.6460(2) 0.061(2) Uani 1 1 d . . . . .
H55A H 0.042314 0.903434 0.638301 0.073 Uiso 1 1 calc R U . . .
H55B H -0.053141 0.877617 0.613273 0.073 Uiso 1 1 calc R U . . .
C56 C -0.0501(5) 0.9594(4) 0.6613(4) 0.074(3) Uani 1 1 d . . . . .
H56A H -0.045485 0.994293 0.635783 0.112 Uiso 1 1 calc R U . . .
H56B H -0.017473 0.972916 0.696372 0.112 Uiso 1 1 calc R U . . .
H56C H -0.110702 0.953166 0.661876 0.112 Uiso 1 1 calc R U . . .
C57 C -0.0304(3) 0.7649(3) 0.7837(2) 0.0355(12) Uani 1 1 d . . . . .
H57A H 0.027882 0.766315 0.776930 0.043 Uiso 1 1 calc R U . . .
H57B H -0.034867 0.722752 0.802905 0.043 Uiso 1 1 calc R U . . .
C58 C -0.0388(3) 0.8233(3) 0.8195(2) 0.0342(11) Uani 1 1 d . . . . .
H58A H -0.098194 0.825493 0.824456 0.041 Uiso 1 1 calc R U . . .
H58B H -0.026357 0.865968 0.803343 0.041 Uiso 1 1 calc R U . . .
C59 C 0.0249(3) 0.8137(3) 0.8729(2) 0.0371(12) Uani 1 1 d . . . . .
H59A H 0.007451 0.774002 0.890571 0.045 Uiso 1 1 calc R U . . .
H59B H 0.082785 0.804719 0.866946 0.045 Uiso 1 1 calc R U . . .
C60 C 0.0298(4) 0.8737(3) 0.9085(2) 0.0451(14) Uani 1 1 d . . . . .
H60A H 0.045507 0.913520 0.890793 0.068 Uiso 1 1 calc R U . . .
H60B H 0.073411 0.865798 0.941107 0.068 Uiso 1 1 calc R U . . .
H60C H -0.026223 0.880912 0.916646 0.068 Uiso 1 1 calc R U . . .
C61 C -0.1866(3) 0.7578(2) 0.7389(2) 0.0284(10) Uani 1 1 d . . . . .
H61A H -0.197472 0.798249 0.758373 0.034 Uiso 1 1 calc R U . . .
H61B H -0.227138 0.759002 0.703952 0.034 Uiso 1 1 calc R U . . .
C62 C -0.2066(3) 0.6967(3) 0.7680(3) 0.0380(12) Uani 1 1 d . . . . .
H62A H -0.163920 0.692877 0.802090 0.046 Uiso 1 1 calc R U . . .
H62B H -0.202173 0.655989 0.747158 0.046 Uiso 1 1 calc R U . . .
C63 C -0.2969(3) 0.7012(3) 0.7778(2) 0.0306(10) Uani 1 1 d . . . . .
H63A H -0.301683 0.742198 0.798280 0.037 Uiso 1 1 calc R U . . .
H63B H -0.339760 0.704313 0.743734 0.037 Uiso 1 1 calc R U . . .
C64 C -0.3159(4) 0.6398(3) 0.8078(2) 0.0372(12) Uani 1 1 d . . . . .
H64A H -0.312331 0.599377 0.787117 0.056 Uiso 1 1 calc R U . . .
H64B H -0.373774 0.643613 0.813959 0.056 Uiso 1 1 calc R U . . .
H64C H -0.273644 0.636990 0.841579 0.056 Uiso 1 1 calc R U . . .
C65 C -0.0745(3) 0.6999(3) 0.7026(2) 0.0371(12) Uani 1 1 d . . . . .
H65A H -0.085777 0.659737 0.722272 0.045 Uiso 1 1 calc R U . . .
H65B H -0.012278 0.700346 0.703529 0.045 Uiso 1 1 calc R U . . .
C66 C -0.1248(4) 0.6928(3) 0.6451(2) 0.0416(13) Uani 1 1 d . . . . .
H66A H -0.186591 0.701689 0.642477 0.050 Uiso 1 1 calc R U . . .
H66B H -0.103663 0.726128 0.623077 0.050 Uiso 1 1 calc R U . . .
C67 C -0.1138(4) 0.6223(3) 0.6251(3) 0.0482(15) Uani 1 1 d . . . . .
H67A H -0.129538 0.622720 0.586163 0.058 Uiso 1 1 calc R U . . .
H67B H -0.052398 0.609449 0.636375 0.058 Uiso 1 1 calc R U . . .
C68 C -0.1661(5) 0.5714(4) 0.6440(3) 0.0572(18) Uani 1 1 d . . . . .
H68A H -0.158509 0.527892 0.628276 0.086 Uiso 1 1 calc R U . . .
H68B H -0.226836 0.584403 0.633891 0.086 Uiso 1 1 calc R U . . .
H68C H -0.147739 0.568112 0.682374 0.086 Uiso 1 1 calc R U . . .
C69 C 0.1713(6) 0.6335(4) 0.3695(4) 0.067(2) Uani 1 1 d . . . . .
H69 H 0.143653 0.594331 0.352864 0.080 Uiso 1 1 calc R U . . .
C70 C 0.1226(4) 0.6879(3) 0.3763(3) 0.0444(14) Uani 1 1 d . . . . .
H70 H 0.061796 0.686758 0.364233 0.053 Uiso 1 1 calc R U . . .
C71 C 0.1629(3) 0.7442(3) 0.4009(2) 0.0336(11) Uani 1 1 d . . . . .
H71 H 0.129330 0.781695 0.406265 0.040 Uiso 1 1 calc R U . . .
C72 C 0.2513(4) 0.7470(3) 0.4179(2) 0.0351(11) Uani 1 1 d . . . . .
H72 H 0.278729 0.786425 0.434163 0.042 Uiso 1 1 calc R U . . .
C73 C 0.2991(4) 0.6920(4) 0.4109(3) 0.0480(15) Uani 1 1 d . . . . .
H73 H 0.359942 0.693026 0.423046 0.058 Uiso 1 1 calc R U . . .
C74 C 0.2593(6) 0.6347(4) 0.3862(4) 0.068(2) Uani 1 1 d . . . . .
H74 H 0.292495 0.596959 0.381027 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C30 2.067(5) . ?
Sb1 C37 2.304(5) . ?
Sb1 C40 2.237(5) . ?
Sb2 C32 2.052(5) . ?
Sb2 C41 2.255(5) . ?
Sb2 C43 2.251(5) . ?
Sb3 C34 2.061(5) . ?
Sb3 C45 2.248(5) . ?
Sb3 C47 2.271(6) . ?
Sb4 C36 2.057(5) . ?
Sb4 C49 2.223(6) . ?
Sb4 C51 2.267(5) . ?
F1 C37 1.379(6) . ?
F2 C37 1.361(6) . ?
F3 C38 1.337(7) . ?
F4 C38 1.317(7) . ?
F5 C38 1.350(6) . ?
F6 C40 1.369(5) . ?
F7 C40 1.366(5) . ?
F8 C39 1.326(6) . ?
F9 C39 1.319(7) . ?
F10 C39 1.314(7) . ?
F11 C41 1.363(6) . ?
F12 C41 1.368(6) . ?
F13 C42 1.324(7) . ?
F14 C42 1.356(7) . ?
F15 C42 1.314(8) . ?
F16 C43 1.355(6) . ?
F17 C43 1.360(6) . ?
F18 C44 1.332(7) . ?
F19 C44 1.333(7) . ?
F20 C44 1.322(6) . ?
F21 C45 1.356(6) . ?
F22 C45 1.362(7) . ?
F23 C46 1.349(7) . ?
F24 C46 1.334(6) . ?
F25 C46 1.325(7) . ?
F26 C47 1.368(6) . ?
F27 C47 1.335(7) . ?
F28 C48 1.305(12) . ?
F29 C48 1.318(9) . ?
F30 C48 1.328(10) . ?
F31 C50 1.344(8) . ?
F32 C50 1.333(8) . ?
F33 C49 1.324(6) . ?
F34 C50 1.356(7) . ?
F35 C49 1.410(8) . ?
F36 C51 1.380(6) . ?
F37 C51 1.351(6) . ?
F38 C52 1.317(8) . ?
F39 C52 1.331(8) . ?
F40 C52 1.301(8) . ?
C1 C2 1.396(6) . ?
C1 C14 1.414(6) . ?
C1 C29 1.435(6) . ?
C2 C3 1.511(6) . ?
C2 C11 1.402(6) . ?
C3 H3 1.0000 . ?
C3 C4 1.514(6) . ?
C3 C17 1.631(6) . ?
C4 C5 1.396(6) . ?
C4 C9 1.400(6) . ?
C5 C6 1.407(6) . ?
C5 C31 1.433(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(6) . ?
C9 C10 1.513(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.515(6) . ?
C10 C24 1.612(6) . ?
C11 C12 1.385(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.368(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(6) . ?
C15 C28 1.411(6) . ?
C15 C33 1.429(6) . ?
C16 C17 1.509(6) . ?
C16 C25 1.402(6) . ?
C17 H17 1.0000 . ?
C17 C18 1.504(6) . ?
C18 C19 1.414(6) . ?
C18 C23 1.401(6) . ?
C19 C20 1.395(6) . ?
C19 C35 1.435(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(6) . ?
C23 C24 1.512(6) . ?
C24 H24 1.0000 . ?
C24 C25 1.509(6) . ?
C25 C26 1.383(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.197(7) . ?
C31 C32 1.199(7) . ?
C33 C34 1.195(7) . ?
C35 C36 1.195(6) . ?
C37 C38 1.500(8) . ?
C39 C40 1.532(7) . ?
C41 C42 1.528(8) . ?
C43 C44 1.514(7) . ?
C45 C46 1.503(8) . ?
C47 C48 1.525(10) . ?
C49 C50 1.462(9) . ?
C51 C52 1.528(8) . ?
N1 C53 1.513(6) . ?
N1 C57 1.520(7) . ?
N1 C61 1.521(6) . ?
N1 C65 1.523(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.530(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.525(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.507(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.520(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.534(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.507(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.510(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.528(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.522(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.538(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.524(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.473(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C70 1.371(11) . ?
C69 C74 1.373(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.376(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.381(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.374(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.390(11) . ?
C74 H74 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
C30 Sb1 C37 93.69(18) . . ?
C30 Sb1 C40 90.91(17) . . ?
C40 Sb1 C37 90.20(17) . . ?
C32 Sb2 C41 94.66(19) . . ?
C32 Sb2 C43 89.05(19) . . ?
C43 Sb2 C41 92.07(18) . . ?
C34 Sb3 C45 90.4(2) . . ?
C34 Sb3 C47 87.8(2) . . ?
C45 Sb3 C47 89.3(2) . . ?
C36 Sb4 C49 98.5(2) . . ?
C36 Sb4 C51 86.76(18) . . ?
C49 Sb4 C51 91.2(2) . . ?
C2 C1 C14 118.7(4) . . ?
C2 C1 C29 121.5(4) . . ?
C14 C1 C29 119.8(4) . . ?
C1 C2 C3 123.3(4) . . ?
C1 C2 C11 119.5(4) . . ?
C11 C2 C3 117.2(4) . . ?
C2 C3 H3 108.8 . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 C17 111.0(3) . . ?
C4 C3 H3 108.8 . . ?
C4 C3 C17 111.3(3) . . ?
C17 C3 H3 108.8 . . ?
C5 C4 C3 123.8(4) . . ?
C5 C4 C9 119.0(4) . . ?
C9 C4 C3 117.2(4) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 C31 122.9(4) . . ?
C6 C5 C31 117.5(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(4) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C10 117.4(4) . . ?
C8 C9 C4 120.5(4) . . ?
C8 C9 C10 122.2(4) . . ?
C9 C10 H10 108.4 . . ?
C9 C10 C11 108.5(3) . . ?
C9 C10 C24 111.1(3) . . ?
C11 C10 H10 108.4 . . ?
C11 C10 C24 111.8(3) . . ?
C24 C10 H10 108.4 . . ?
C2 C11 C10 117.2(4) . . ?
C12 C11 C2 120.7(4) . . ?
C12 C11 C10 122.1(4) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C1 C14 H14 119.4 . . ?
C13 C14 C1 121.3(4) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C28 119.4(4) . . ?
C16 C15 C33 122.5(4) . . ?
C28 C15 C33 118.1(4) . . ?
C15 C16 C17 123.2(4) . . ?
C25 C16 C15 119.0(4) . . ?
C25 C16 C17 117.9(4) . . ?
C3 C17 H17 108.7 . . ?
C16 C17 C3 111.6(3) . . ?
C16 C17 H17 108.7 . . ?
C18 C17 C3 110.2(3) . . ?
C18 C17 C16 108.9(4) . . ?
C18 C17 H17 108.7 . . ?
C19 C18 C17 123.2(4) . . ?
C23 C18 C17 118.0(4) . . ?
C23 C18 C19 118.7(4) . . ?
C18 C19 C35 120.3(4) . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 C35 119.6(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C24 116.3(4) . . ?
C22 C23 C18 120.7(4) . . ?
C22 C23 C24 122.8(4) . . ?
C10 C24 H24 108.3 . . ?
C23 C24 C10 111.5(3) . . ?
C23 C24 H24 108.3 . . ?
C25 C24 C10 111.3(3) . . ?
C25 C24 C23 109.0(3) . . ?
C25 C24 H24 108.3 . . ?
C16 C25 C24 116.4(4) . . ?
C26 C25 C16 120.7(4) . . ?
C26 C25 C24 122.9(4) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C15 C28 H28 119.6 . . ?
C27 C28 C15 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C1 178.3(5) . . ?
C29 C30 Sb1 175.0(4) . . ?
C32 C31 C5 173.7(5) . . ?
C31 C32 Sb2 171.8(4) . . ?
C34 C33 C15 173.9(5) . . ?
C33 C34 Sb3 175.4(4) . . ?
C36 C35 C19 178.2(5) . . ?
C35 C36 Sb4 167.9(4) . . ?
F1 C37 Sb1 109.3(3) . . ?
F1 C37 C38 107.2(4) . . ?
F2 C37 Sb1 104.2(3) . . ?
F2 C37 F1 104.8(4) . . ?
F2 C37 C38 107.6(4) . . ?
C38 C37 Sb1 122.4(3) . . ?
F3 C38 F5 106.4(4) . . ?
F3 C38 C37 110.5(5) . . ?
F4 C38 F3 108.5(4) . . ?
F4 C38 F5 107.3(4) . . ?
F4 C38 C37 112.5(5) . . ?
F5 C38 C37 111.4(4) . . ?
F8 C39 C40 111.8(4) . . ?
F9 C39 F8 108.5(5) . . ?
F9 C39 C40 109.8(5) . . ?
F10 C39 F8 107.7(5) . . ?
F10 C39 F9 108.6(5) . . ?
F10 C39 C40 110.3(4) . . ?
F6 C40 Sb1 112.0(3) . . ?
F6 C40 C39 105.8(4) . . ?
F7 C40 Sb1 110.9(3) . . ?
F7 C40 F6 104.6(4) . . ?
F7 C40 C39 107.4(4) . . ?
C39 C40 Sb1 115.5(3) . . ?
F11 C41 Sb2 107.2(3) . . ?
F11 C41 F12 106.1(4) . . ?
F11 C41 C42 105.9(4) . . ?
F12 C41 Sb2 109.3(3) . . ?
F12 C41 C42 106.8(4) . . ?
C42 C41 Sb2 120.6(4) . . ?
F13 C42 F14 106.9(5) . . ?
F13 C42 C41 111.6(5) . . ?
F14 C42 C41 110.1(5) . . ?
F15 C42 F13 110.1(5) . . ?
F15 C42 F14 107.6(5) . . ?
F15 C42 C41 110.3(5) . . ?
F16 C43 Sb2 108.9(3) . . ?
F16 C43 F17 105.7(4) . . ?
F16 C43 C44 106.4(4) . . ?
F17 C43 Sb2 114.6(3) . . ?
F17 C43 C44 107.2(4) . . ?
C44 C43 Sb2 113.5(3) . . ?
F18 C44 F19 107.4(5) . . ?
F18 C44 C43 110.6(4) . . ?
F19 C44 C43 109.5(5) . . ?
F20 C44 F18 108.4(5) . . ?
F20 C44 F19 107.8(5) . . ?
F20 C44 C43 112.9(5) . . ?
F21 C45 Sb3 113.8(3) . . ?
F21 C45 F22 107.0(5) . . ?
F21 C45 C46 106.4(5) . . ?
F22 C45 Sb3 107.9(4) . . ?
F22 C45 C46 107.2(4) . . ?
C46 C45 Sb3 114.2(4) . . ?
F23 C46 C45 111.5(5) . . ?
F24 C46 F23 107.9(4) . . ?
F24 C46 C45 110.0(5) . . ?
F25 C46 F23 107.0(5) . . ?
F25 C46 F24 109.1(5) . . ?
F25 C46 C45 111.2(5) . . ?
F26 C47 Sb3 107.2(4) . . ?
F26 C47 C48 105.4(5) . . ?
F27 C47 Sb3 113.9(4) . . ?
F27 C47 F26 106.2(5) . . ?
F27 C47 C48 108.5(7) . . ?
C48 C47 Sb3 114.9(5) . . ?
F28 C48 F29 108.7(9) . . ?
F28 C48 F30 109.9(8) . . ?
F28 C48 C47 110.4(7) . . ?
F29 C48 F30 108.0(8) . . ?
F29 C48 C47 109.5(7) . . ?
F30 C48 C47 110.2(8) . . ?
F33 C49 Sb4 108.9(4) . . ?
F33 C49 F35 102.1(5) . . ?
F33 C49 C50 110.3(5) . . ?
F35 C49 Sb4 107.8(4) . . ?
F35 C49 C50 105.4(5) . . ?
C50 C49 Sb4 120.7(4) . . ?
F31 C50 F34 105.5(5) . . ?
F31 C50 C49 113.3(5) . . ?
F32 C50 F31 108.8(6) . . ?
F32 C50 F34 108.8(5) . . ?
F32 C50 C49 108.4(6) . . ?
F34 C50 C49 111.9(6) . . ?
F36 C51 Sb4 105.9(3) . . ?
F36 C51 C52 103.7(5) . . ?
F37 C51 Sb4 116.6(3) . . ?
F37 C51 F36 105.0(4) . . ?
F37 C51 C52 106.4(4) . . ?
C52 C51 Sb4 117.7(4) . . ?
F38 C52 F39 106.8(6) . . ?
F38 C52 C51 110.3(5) . . ?
F39 C52 C51 109.0(5) . . ?
F40 C52 F38 107.5(6) . . ?
F40 C52 F39 108.4(6) . . ?
F40 C52 C51 114.5(5) . . ?
C53 N1 C57 111.2(4) . . ?
C53 N1 C61 106.6(4) . . ?
C53 N1 C65 111.1(4) . . ?
C57 N1 C61 110.7(4) . . ?
C57 N1 C65 106.9(4) . . ?
C61 N1 C65 110.4(4) . . ?
N1 C53 H53A 108.4 . . ?
N1 C53 H53B 108.4 . . ?
N1 C53 C54 115.4(4) . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
C53 C54 H54A 109.9 . . ?
C53 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
C55 C54 C53 109.1(5) . . ?
C55 C54 H54A 109.9 . . ?
C55 C54 H54B 109.9 . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 C54 113.8(6) . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C57 H57A 108.2 . . ?
N1 C57 H57B 108.2 . . ?
N1 C57 C58 116.5(4) . . ?
H57A C57 H57B 107.3 . . ?
C58 C57 H57A 108.2 . . ?
C58 C57 H57B 108.2 . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
C57 C58 C59 109.2(4) . . ?
H58A C58 H58B 108.3 . . ?
C59 C58 H58A 109.8 . . ?
C59 C58 H58B 109.8 . . ?
C58 C59 H59A 109.0 . . ?
C58 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 C58 112.9(5) . . ?
C60 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C61 H61A 108.3 . . ?
N1 C61 H61B 108.3 . . ?
H61A C61 H61B 107.4 . . ?
C62 C61 N1 115.8(4) . . ?
C62 C61 H61A 108.3 . . ?
C62 C61 H61B 108.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 C63 110.9(4) . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C62 C63 H63A 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C64 C63 C62 110.4(4) . . ?
C64 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N1 C65 H65A 108.4 . . ?
N1 C65 H65B 108.4 . . ?
N1 C65 C66 115.4(4) . . ?
H65A C65 H65B 107.5 . . ?
C66 C65 H65A 108.4 . . ?
C66 C65 H65B 108.4 . . ?
C65 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C67 C66 C65 110.1(5) . . ?
C67 C66 H66A 109.6 . . ?
C67 C66 H66B 109.6 . . ?
C66 C67 H67A 108.9 . . ?
C66 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 C66 113.5(6) . . ?
C68 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 H69 119.5 . . ?
C70 C69 C74 121.0(7) . . ?
C74 C69 H69 119.5 . . ?
C69 C70 H70 120.4 . . ?
C69 C70 C71 119.3(6) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 119.5 . . ?
C70 C71 C72 121.0(6) . . ?
C72 C71 H71 119.5 . . ?
C71 C72 H72 120.5 . . ?
C73 C72 C71 119.0(6) . . ?
C73 C72 H72 120.5 . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.6(6) . . ?
C74 C73 H73 119.7 . . ?
C69 C74 C73 119.2(7) . . ?
C69 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C37 C38 F3 61.9(5) . . . . ?
Sb1 C37 C38 F4 -59.5(6) . . . . ?
Sb1 C37 C38 F5 180.0(3) . . . . ?
Sb2 C41 C42 F13 -60.9(6) . . . . ?
Sb2 C41 C42 F14 -179.5(4) . . . . ?
Sb2 C41 C42 F15 61.8(5) . . . . ?
Sb2 C43 C44 F18 -59.2(5) . . . . ?
Sb2 C43 C44 F19 58.9(5) . . . . ?
Sb2 C43 C44 F20 179.1(4) . . . . ?
Sb3 C45 C46 F23 175.4(3) . . . . ?
Sb3 C45 C46 F24 55.8(6) . . . . ?
Sb3 C45 C46 F25 -65.2(5) . . . . ?
Sb3 C47 C48 F28 57.4(7) . . . . ?
Sb3 C47 C48 F29 -62.4(10) . . . . ?
Sb3 C47 C48 F30 178.9(6) . . . . ?
Sb4 C49 C50 F31 60.5(7) . . . . ?
Sb4 C49 C50 F32 -60.4(7) . . . . ?
Sb4 C49 C50 F34 179.6(4) . . . . ?
Sb4 C51 C52 F38 61.5(6) . . . . ?
Sb4 C51 C52 F39 -55.5(7) . . . . ?
Sb4 C51 C52 F40 -177.1(5) . . . . ?
F1 C37 C38 F3 -170.7(4) . . . . ?
F1 C37 C38 F4 67.9(5) . . . . ?
F1 C37 C38 F5 -52.7(6) . . . . ?
F2 C37 C38 F3 -58.5(5) . . . . ?
F2 C37 C38 F4 -179.9(4) . . . . ?
F2 C37 C38 F5 59.6(6) . . . . ?
F8 C39 C40 Sb1 -174.1(3) . . . . ?
F8 C39 C40 F6 -49.6(6) . . . . ?
F8 C39 C40 F7 61.7(5) . . . . ?
F9 C39 C40 Sb1 65.4(5) . . . . ?
F9 C39 C40 F6 -170.1(4) . . . . ?
F9 C39 C40 F7 -58.8(5) . . . . ?
F10 C39 C40 Sb1 -54.2(5) . . . . ?
F10 C39 C40 F6 70.2(5) . . . . ?
F10 C39 C40 F7 -178.4(4) . . . . ?
F11 C41 C42 F13 177.3(5) . . . . ?
F11 C41 C42 F14 58.7(6) . . . . ?
F11 C41 C42 F15 -59.9(5) . . . . ?
F12 C41 C42 F13 64.4(6) . . . . ?
F12 C41 C42 F14 -54.1(6) . . . . ?
F12 C41 C42 F15 -172.8(4) . . . . ?
F16 C43 C44 F18 -179.0(4) . . . . ?
F16 C43 C44 F19 -60.8(5) . . . . ?
F16 C43 C44 F20 59.3(6) . . . . ?
F17 C43 C44 F18 68.3(5) . . . . ?
F17 C43 C44 F19 -173.5(4) . . . . ?
F17 C43 C44 F20 -53.4(6) . . . . ?
F21 C45 C46 F23 -58.2(6) . . . . ?
F21 C45 C46 F24 -177.8(5) . . . . ?
F21 C45 C46 F25 61.2(6) . . . . ?
F22 C45 C46 F23 56.0(6) . . . . ?
F22 C45 C46 F24 -63.7(6) . . . . ?
F22 C45 C46 F25 175.3(5) . . . . ?
F26 C47 C48 F28 -60.4(7) . . . . ?
F26 C47 C48 F29 179.9(8) . . . . ?
F26 C47 C48 F30 61.2(9) . . . . ?
F27 C47 C48 F28 -173.9(6) . . . . ?
F27 C47 C48 F29 66.4(9) . . . . ?
F27 C47 C48 F30 -52.3(9) . . . . ?
F33 C49 C50 F31 -171.1(5) . . . . ?
F33 C49 C50 F32 68.0(7) . . . . ?
F33 C49 C50 F34 -52.0(7) . . . . ?
F35 C49 C50 F31 -61.6(6) . . . . ?
F35 C49 C50 F32 177.4(5) . . . . ?
F35 C49 C50 F34 57.5(6) . . . . ?
F36 C51 C52 F38 178.1(5) . . . . ?
F36 C51 C52 F39 61.1(6) . . . . ?
F36 C51 C52 F40 -60.5(7) . . . . ?
F37 C51 C52 F38 -71.4(6) . . . . ?
F37 C51 C52 F39 171.6(5) . . . . ?
F37 C51 C52 F40 50.0(7) . . . . ?
C1 C2 C3 C4 -136.5(4) . . . . ?
C1 C2 C3 C17 101.0(4) . . . . ?
C1 C2 C11 C10 -178.8(4) . . . . ?
C1 C2 C11 C12 0.8(6) . . . . ?
C2 C1 C14 C13 -0.2(6) . . . . ?
C2 C3 C4 C5 133.9(4) . . . . ?
C2 C3 C4 C9 -45.4(5) . . . . ?
C2 C3 C17 C16 0.2(5) . . . . ?
C2 C3 C17 C18 121.3(4) . . . . ?
C2 C11 C12 C13 -1.0(6) . . . . ?
C3 C2 C11 C10 -0.1(5) . . . . ?
C3 C2 C11 C12 179.6(4) . . . . ?
C3 C4 C5 C6 179.0(4) . . . . ?
C3 C4 C5 C31 -2.4(6) . . . . ?
C3 C4 C9 C8 -179.2(4) . . . . ?
C3 C4 C9 C10 1.1(5) . . . . ?
C3 C17 C18 C19 95.1(5) . . . . ?
C3 C17 C18 C23 -80.8(5) . . . . ?
C4 C3 C17 C16 -120.4(4) . . . . ?
C4 C3 C17 C18 0.7(5) . . . . ?
C4 C5 C6 C7 1.0(7) . . . . ?
C4 C9 C10 C11 43.6(5) . . . . ?
C4 C9 C10 C24 -79.7(5) . . . . ?
C5 C4 C9 C8 1.5(6) . . . . ?
C5 C4 C9 C10 -178.2(4) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
C6 C7 C8 C9 -0.2(7) . . . . ?
C7 C8 C9 C4 -0.5(7) . . . . ?
C7 C8 C9 C10 179.1(4) . . . . ?
C8 C9 C10 C11 -136.1(4) . . . . ?
C8 C9 C10 C24 100.6(5) . . . . ?
C9 C4 C5 C6 -1.7(6) . . . . ?
C9 C4 C5 C31 176.8(4) . . . . ?
C9 C10 C11 C2 -44.2(5) . . . . ?
C9 C10 C11 C12 136.2(4) . . . . ?
C9 C10 C24 C23 0.0(5) . . . . ?
C9 C10 C24 C25 122.1(4) . . . . ?
C10 C11 C12 C13 178.7(4) . . . . ?
C10 C24 C25 C16 -78.4(4) . . . . ?
C10 C24 C25 C26 98.7(5) . . . . ?
C11 C2 C3 C4 44.8(5) . . . . ?
C11 C2 C3 C17 -77.6(4) . . . . ?
C11 C10 C24 C23 -121.3(4) . . . . ?
C11 C10 C24 C25 0.7(5) . . . . ?
C11 C12 C13 C14 0.5(7) . . . . ?
C12 C13 C14 C1 0.1(7) . . . . ?
C14 C1 C2 C3 -178.9(4) . . . . ?
C14 C1 C2 C11 -0.3(6) . . . . ?
C15 C16 C17 C3 -100.0(4) . . . . ?
C15 C16 C17 C18 138.1(4) . . . . ?
C15 C16 C25 C24 178.5(4) . . . . ?
C15 C16 C25 C26 1.3(6) . . . . ?
C16 C15 C28 C27 1.2(7) . . . . ?
C16 C17 C18 C19 -142.2(4) . . . . ?
C16 C17 C18 C23 41.9(5) . . . . ?
C16 C25 C26 C27 -0.1(6) . . . . ?
C17 C3 C4 C5 -103.9(4) . . . . ?
C17 C3 C4 C9 76.8(4) . . . . ?
C17 C16 C25 C24 -0.2(5) . . . . ?
C17 C16 C25 C26 -177.4(4) . . . . ?
C17 C18 C19 C20 -176.5(4) . . . . ?
C17 C18 C19 C35 1.1(6) . . . . ?
C17 C18 C23 C22 176.9(4) . . . . ?
C17 C18 C23 C24 2.5(6) . . . . ?
C18 C19 C20 C21 -0.2(7) . . . . ?
C18 C23 C24 C10 77.0(5) . . . . ?
C18 C23 C24 C25 -46.3(5) . . . . ?
C19 C18 C23 C22 0.9(6) . . . . ?
C19 C18 C23 C24 -173.6(4) . . . . ?
C19 C20 C21 C22 0.7(7) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 C22 C23 C18 -0.4(7) . . . . ?
C21 C22 C23 C24 173.7(4) . . . . ?
C22 C23 C24 C10 -97.3(5) . . . . ?
C22 C23 C24 C25 139.4(4) . . . . ?
C23 C18 C19 C20 -0.6(6) . . . . ?
C23 C18 C19 C35 177.0(4) . . . . ?
C23 C24 C25 C16 45.0(5) . . . . ?
C23 C24 C25 C26 -137.9(4) . . . . ?
C24 C10 C11 C2 78.7(4) . . . . ?
C24 C10 C11 C12 -100.9(4) . . . . ?
C24 C25 C26 C27 -177.0(4) . . . . ?
C25 C16 C17 C3 78.7(5) . . . . ?
C25 C16 C17 C18 -43.2(5) . . . . ?
C25 C26 C27 C28 -0.6(7) . . . . ?
C26 C27 C28 C15 0.0(7) . . . . ?
C28 C15 C16 C17 176.8(4) . . . . ?
C28 C15 C16 C25 -1.9(6) . . . . ?
C29 C1 C2 C3 1.1(6) . . . . ?
C29 C1 C2 C11 179.7(4) . . . . ?
C29 C1 C14 C13 179.8(4) . . . . ?
C31 C5 C6 C7 -177.6(4) . . . . ?
C33 C15 C16 C17 -2.7(6) . . . . ?
C33 C15 C16 C25 178.7(4) . . . . ?
C33 C15 C28 C27 -179.3(4) . . . . ?
C35 C19 C20 C21 -177.7(4) . . . . ?
N1 C53 C54 C55 167.5(5) . . . . ?
N1 C57 C58 C59 173.6(4) . . . . ?
N1 C61 C62 C63 174.9(5) . . . . ?
N1 C65 C66 C67 -167.2(5) . . . . ?
C53 N1 C57 C58 58.7(6) . . . . ?
C53 N1 C61 C62 177.3(5) . . . . ?
C53 N1 C65 C66 -50.3(6) . . . . ?
C53 C54 C55 C56 59.9(7) . . . . ?
C57 N1 C53 C54 57.4(6) . . . . ?
C57 N1 C61 C62 -61.7(6) . . . . ?
C57 N1 C65 C66 -171.7(5) . . . . ?
C57 C58 C59 C60 172.2(5) . . . . ?
C61 N1 C53 C54 178.1(5) . . . . ?
C61 N1 C57 C58 -59.5(6) . . . . ?
C61 N1 C65 C66 67.8(6) . . . . ?
C61 C62 C63 C64 -179.2(5) . . . . ?
C65 N1 C53 C54 -61.5(6) . . . . ?
C65 N1 C57 C58 -179.9(4) . . . . ?
C65 N1 C61 C62 56.5(6) . . . . ?
C65 C66 C67 C68 76.9(7) . . . . ?
C69 C70 C71 C72 1.1(9) . . . . ?
C70 C69 C74 C73 0.6(13) . . . . ?
C70 C71 C72 C73 -1.3(8) . . . . ?
C71 C72 C73 C74 1.2(9) . . . . ?
C72 C73 C74 C69 -0.8(12) . . . . ?
C74 C69 C70 C71 -0.7(12) . . . . ?

_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
;
_vrf_PLAT910_louis54             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: That can be expected using a beam stop.
;
_vrf_PLAT971_louis54             
;
PROBLEM: Check Calcd Resid. Dens.  0.86Ang From Sb3             3.49 eA-3  
RESPONSE: Crystal was of low quality with large mosaicity.
 Different absorption corrections
 were checked, but better residuals could not be obtained
;
_vrf_PLAT973_louis54             
;
PROBLEM: Check Calcd Positive Resid. Density on       Sb3       2.11 eA-3  
RESPONSE: Crystal was of low quality with large mosaicity.
 Different absorption corrections
 were checked, but better residuals could not be obtained.
;
