# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_exp_1136_186_cl2c_sbf3tmeda_tol
_database_code_depnum_ccdc_archive 'CCDC 1523951'
_audit_update_record             
;
2016-12-21 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H35 Cl2 N2, C7 H8, F4 Sb'
_chemical_formula_sum            'C34 H43 Cl2 F4 N2 Sb'
_chemical_formula_weight         748.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H46 Cl2 N2 Sb F3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.07389(10)
_cell_length_b                   19.2629(2)
_cell_length_c                   17.40893(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.0196(9)
_cell_angle_gamma                90
_cell_volume                     3569.38(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15289
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0140
_cell_measurement_theta_min      3.4840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.890
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.3591
_exptl_crystal_size_mid          0.2369
_exptl_crystal_size_min          0.1042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.499
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3213
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -74.00   39.00   1.0000   20.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.9263   77.0000  120.0000 113

#__ type_ start__ end____ width___ exp.time_
  2 omega -114.00  -10.00   1.0000   20.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.9263  -57.0000   90.0000 104

#__ type_ start__ end____ width___ exp.time_
  3 omega -114.00  -10.00   1.0000   20.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.9263  -57.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
  4 omega   79.00  178.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5101   45.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00   98.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5101  -45.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega   32.00   98.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5101  -45.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega   79.00  178.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5101   45.0000   60.0000 99

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00   98.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5101  -45.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  9 omega   28.00  140.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5101  -77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
 10 omega   32.00   98.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5101  -45.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
 11 omega -114.00  -10.00   1.0000   20.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.9263  -57.0000  -30.0000 104

#__ type_ start__ end____ width___ exp.time_
 12 omega -114.00  -10.00   1.0000   20.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.9263  -57.0000 -120.0000 104

#__ type_ start__ end____ width___ exp.time_
 13 omega  -70.00   34.00   1.0000   20.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.9263   57.0000  -60.0000 104

#__ type_ start__ end____ width___ exp.time_
 14 omega   79.00  106.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      106.5101   45.0000  -90.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1052392000
_diffrn_orient_matrix_UB_12      -0.0179584000
_diffrn_orient_matrix_UB_13      -0.0389048000
_diffrn_orient_matrix_UB_21      0.0830582000
_diffrn_orient_matrix_UB_22      -0.0255168000
_diffrn_orient_matrix_UB_23      0.0813066000
_diffrn_orient_matrix_UB_31      -0.0544830000
_diffrn_orient_matrix_UB_32      -0.0736698000
_diffrn_orient_matrix_UB_33      -0.0186659000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5761
_reflns_number_total             6306
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.902
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0948P)²+8.4846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1590
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C30) = Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C35) =
Uanis(C36)
3.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.04075(9) 0.75671(6) 0.30087(6) 0.0336(2) Uani 1 1 d . . . . .
N1 N 0.3987(3) 0.74432(17) 0.3926(2) 0.0248(7) Uani 1 1 d . . . . .
Cl2 Cl 0.31331(10) 0.76275(7) 0.23378(6) 0.0388(3) Uani 1 1 d . . . . .
C2 C 0.3578(4) 0.7384(2) 0.4572(2) 0.0237(8) Uani 1 1 d . . . . .
H2 H 0.4077 0.7322 0.5093 0.028 Uiso 1 1 calc R . . . .
N3 N 0.2323(3) 0.74284(16) 0.43439(19) 0.0212(6) Uani 1 1 d . . . . .
C4 C 0.1933(4) 0.75133(19) 0.3528(2) 0.0234(8) Uani 1 1 d . . . . .
C5 C 0.2967(4) 0.7526(2) 0.3265(2) 0.0253(8) Uani 1 1 d . . . . .
C6 C 0.5297(4) 0.7405(3) 0.3919(2) 0.0313(9) Uani 1 1 d . . . . .
C7 C 0.6024(4) 0.8005(3) 0.4100(3) 0.0402(11) Uani 1 1 d . . . . .
C8 C 0.7282(5) 0.7938(4) 0.4097(3) 0.0556(16) Uani 1 1 d . . . . .
H8 H 0.7810 0.8321 0.4217 0.067 Uiso 1 1 calc R . . . .
C9 C 0.7750(5) 0.7317(4) 0.3923(3) 0.0611(18) Uani 1 1 d . . . . .
H9 H 0.8592 0.7285 0.3932 0.073 Uiso 1 1 calc R . . . .
C10 C 0.6993(5) 0.6742(4) 0.3733(3) 0.0549(15) Uani 1 1 d . . . . .
H10 H 0.7329 0.6329 0.3605 0.066 Uiso 1 1 calc R . . . .
C11 C 0.5729(4) 0.6764(3) 0.3728(3) 0.0390(10) Uani 1 1 d . . . . .
C12 C 0.4895(5) 0.6129(3) 0.3556(3) 0.0471(12) Uani 1 1 d . . . . .
H12 H 0.4028 0.6290 0.3339 0.056 Uiso 1 1 calc R . . . .
C13 C 0.4960(7) 0.5727(3) 0.4331(4) 0.0631(16) Uani 1 1 d . . . . .
H13A H 0.5810 0.5582 0.4572 0.095 Uiso 1 1 calc GR . . . .
H13B H 0.4426 0.5326 0.4209 0.095 Uiso 1 1 calc GR . . . .
H13C H 0.4686 0.6022 0.4694 0.095 Uiso 1 1 calc GR . . . .
C14 C 0.5192(8) 0.5639(4) 0.2936(4) 0.076(2) Uani 1 1 d . . . . .
H14A H 0.5241 0.5902 0.2477 0.113 Uiso 1 1 calc GR . . . .
H14B H 0.4540 0.5297 0.2778 0.113 Uiso 1 1 calc GR . . . .
H14C H 0.5981 0.5412 0.3166 0.113 Uiso 1 1 calc GR . . . .
C15 C 0.5499(5) 0.8699(3) 0.4262(4) 0.0545(14) Uani 1 1 d . . . . .
H15 H 0.4649 0.8622 0.4313 0.065 Uiso 1 1 calc R . . . .
C16 C 0.6289(9) 0.9022(4) 0.5041(4) 0.089(3) Uani 1 1 d . . . . .
H16A H 0.6378 0.8696 0.5469 0.134 Uiso 1 1 calc GR . . . .
H16B H 0.5881 0.9434 0.5155 0.134 Uiso 1 1 calc GR . . . .
H16C H 0.7104 0.9140 0.4987 0.134 Uiso 1 1 calc GR . . . .
C17 C 0.5410(7) 0.9208(4) 0.3579(4) 0.0754(19) Uani 1 1 d . . . . .
H17A H 0.6225 0.9264 0.3494 0.113 Uiso 1 1 calc GR . . . .
H17B H 0.5116 0.9648 0.3712 0.113 Uiso 1 1 calc GR . . . .
H17C H 0.4834 0.9031 0.3101 0.113 Uiso 1 1 calc GR . . . .
C18 C 0.1506(3) 0.7429(2) 0.4873(2) 0.0225(8) Uani 1 1 d . . . . .
C19 C 0.1085(4) 0.6799(2) 0.5083(2) 0.0268(8) Uani 1 1 d . . . . .
C20 C 0.0279(4) 0.6826(3) 0.5572(3) 0.0340(9) Uani 1 1 d . . . . .
H20 H -0.0021 0.6414 0.5729 0.041 Uiso 1 1 calc R . . . .
C21 C -0.0083(4) 0.7450(3) 0.5827(3) 0.0356(10) Uani 1 1 d . . . . .
H21 H -0.0633 0.7456 0.6145 0.043 Uiso 1 1 calc R . . . .
C22 C 0.0371(4) 0.8064(3) 0.5609(3) 0.0349(9) Uani 1 1 d . . . . .
H22 H 0.0123 0.8481 0.5789 0.042 Uiso 1 1 calc R . . . .
C23 C 0.1185(4) 0.8079(2) 0.5130(3) 0.0292(8) Uani 1 1 d . . . . .
C24 C 0.1733(5) 0.8747(2) 0.4922(3) 0.0433(11) Uani 1 1 d . . . . .
H24 H 0.2063 0.8650 0.4466 0.052 Uiso 1 1 calc R . . . .
C25 C 0.0760(9) 0.9308(3) 0.4667(6) 0.089(3) Uani 1 1 d . . . . .
H25A H 0.0429 0.9425 0.5106 0.133 Uiso 1 1 calc GR . . . .
H25B H 0.0092 0.9145 0.4226 0.133 Uiso 1 1 calc GR . . . .
H25C H 0.1137 0.9711 0.4507 0.133 Uiso 1 1 calc GR . . . .
C26 C 0.2857(9) 0.8961(4) 0.5625(5) 0.100(3) Uani 1 1 d . . . . .
H26A H 0.3322 0.9323 0.5455 0.150 Uiso 1 1 calc GR . . . .
H26B H 0.3394 0.8567 0.5800 0.150 Uiso 1 1 calc GR . . . .
H26C H 0.2556 0.9127 0.6059 0.150 Uiso 1 1 calc GR . . . .
C27 C 0.1445(5) 0.6105(2) 0.4797(3) 0.0394(10) Uani 1 1 d . . . . .
H27 H 0.1973 0.6196 0.4439 0.047 Uiso 1 1 calc R . . . .
C28 C 0.0279(6) 0.5710(3) 0.4322(3) 0.0502(13) Uani 1 1 d . . . . .
H28A H 0.0530 0.5275 0.4144 0.075 Uiso 1 1 calc GR . . . .
H28B H -0.0158 0.5980 0.3867 0.075 Uiso 1 1 calc GR . . . .
H28C H -0.0265 0.5626 0.4656 0.075 Uiso 1 1 calc GR . . . .
C29 C 0.2218(6) 0.5678(3) 0.5505(4) 0.0590(15) Uani 1 1 d . . . . .
H29A H 0.1727 0.5592 0.5871 0.088 Uiso 1 1 calc GR . . . .
H29B H 0.2963 0.5930 0.5773 0.088 Uiso 1 1 calc GR . . . .
H29C H 0.2449 0.5244 0.5314 0.088 Uiso 1 1 calc GR . . . .
C30 C 1.1824(10) 0.4720(6) 0.2694(5) 0.1058(12) Uani 1 1 d . . . . .
H30A H 1.1927 0.4243 0.2860 0.159 Uiso 1 1 calc GR . . . .
H30B H 1.2278 0.5012 0.3124 0.159 Uiso 1 1 calc GR . . . .
H30C H 1.2142 0.4785 0.2239 0.159 Uiso 1 1 calc GR . . . .
C31 C 1.0477(11) 0.4903(6) 0.2478(5) 0.1058(12) Uani 1 1 d . . . . .
C32 C 0.9505(11) 0.4469(6) 0.2519(5) 0.1058(12) Uani 1 1 d . . . . .
H32 H 0.9667 0.4011 0.2686 0.127 Uiso 1 1 calc R . . . .
C33 C 0.8243(11) 0.4730(6) 0.2302(5) 0.1058(12) Uani 1 1 d . . . . .
H33 H 0.7581 0.4440 0.2320 0.127 Uiso 1 1 calc R . . . .
C34 C 0.8022(11) 0.5379(6) 0.2079(5) 0.1058(12) Uani 1 1 d . . . . .
H34 H 0.7205 0.5550 0.1937 0.127 Uiso 1 1 calc R . . . .
C35 C 0.9015(11) 0.5804(6) 0.2057(5) 0.1058(12) Uani 1 1 d . . . . .
H35 H 0.8851 0.6265 0.1902 0.127 Uiso 1 1 calc R . . . .
C36 C 1.0199(11) 0.5581(6) 0.2248(5) 0.1058(12) Uani 1 1 d . . . . .
H36 H 1.0841 0.5885 0.2227 0.127 Uiso 1 1 calc R . . . .
Sb1 Sb 0.37151(3) 0.28474(2) 0.31853(2) 0.04331(15) Uani 1 1 d . . . . .
F1 F 0.5560(4) 0.2991(3) 0.3802(2) 0.0883(15) Uani 1 1 d . . . . .
F2 F 0.4173(7) 0.1914(3) 0.3449(4) 0.127(2) Uani 1 1 d . . . . .
F3 F 0.3526(5) 0.3085(4) 0.4212(3) 0.1092(19) Uani 1 1 d . . . . .
F4 F 0.1965(4) 0.2553(4) 0.2973(3) 0.124(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C4 1.684(4) . ?
N1 C2 1.329(5) . ?
N1 C5 1.381(5) . ?
N1 C6 1.456(5) . ?
Cl2 C5 1.685(4) . ?
C2 H2 0.9300 . ?
C2 N3 1.338(5) . ?
N3 C4 1.376(5) . ?
N3 C18 1.458(5) . ?
C4 C5 1.346(6) . ?
C6 C7 1.394(7) . ?
C6 C11 1.398(7) . ?
C7 C8 1.401(7) . ?
C7 C15 1.515(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(7) . ?
C11 C12 1.511(8) . ?
C12 H12 0.9800 . ?
C12 C13 1.540(8) . ?
C12 C14 1.536(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.528(8) . ?
C15 C17 1.523(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.384(6) . ?
C18 C23 1.409(6) . ?
C19 C20 1.394(6) . ?
C19 C27 1.517(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(6) . ?
C23 C24 1.509(6) . ?
C24 H24 0.9800 . ?
C24 C25 1.504(8) . ?
C24 C26 1.542(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.531(7) . ?
C27 C29 1.532(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C31 1.477(14) . ?
C31 C32 1.380(16) . ?
C31 C36 1.376(15) . ?
C32 H32 0.9300 . ?
C32 C33 1.435(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.311(14) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.331(14) . ?
C36 H36 0.9300 . ?
Sb1 F1 2.047(4) . ?
Sb1 F2 1.890(6) . ?
Sb1 F3 1.911(4) . ?
Sb1 F4 1.954(4) . ?

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
C2 N1 C5 108.9(3) . . ?
C2 N1 C6 125.1(3) . . ?
C5 N1 C6 125.9(3) . . ?
N1 C2 H2 125.9 . . ?
N1 C2 N3 108.1(3) . . ?
N3 C2 H2 125.9 . . ?
C2 N3 C4 108.6(3) . . ?
C2 N3 C18 125.9(3) . . ?
C4 N3 C18 125.4(3) . . ?
N3 C4 Cl1 123.0(3) . . ?
C5 C4 Cl1 129.7(3) . . ?
C5 C4 N3 107.4(3) . . ?
N1 C5 Cl2 122.1(3) . . ?
C4 C5 N1 106.9(3) . . ?
C4 C5 Cl2 131.0(3) . . ?
C7 C6 N1 118.1(4) . . ?
C7 C6 C11 124.9(4) . . ?
C11 C6 N1 117.0(4) . . ?
C6 C7 C8 115.8(5) . . ?
C6 C7 C15 123.1(4) . . ?
C8 C7 C15 121.1(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(6) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(6) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C10 115.6(5) . . ?
C6 C11 C12 122.1(4) . . ?
C10 C11 C12 122.2(5) . . ?
C11 C12 H12 107.5 . . ?
C11 C12 C13 110.8(5) . . ?
C11 C12 C14 113.5(5) . . ?
C13 C12 H12 107.5 . . ?
C14 C12 H12 107.5 . . ?
C14 C12 C13 109.8(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 108.1 . . ?
C7 C15 C16 111.7(6) . . ?
C7 C15 C17 111.5(5) . . ?
C16 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C17 C15 C16 109.2(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 118.6(3) . . ?
C19 C18 C23 124.2(4) . . ?
C23 C18 N3 117.1(3) . . ?
C18 C19 C20 116.6(4) . . ?
C18 C19 C27 123.2(4) . . ?
C20 C19 C27 120.2(4) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(4) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 121.9(4) . . ?
C23 C22 H22 119.0 . . ?
C18 C23 C24 121.9(4) . . ?
C22 C23 C18 115.9(4) . . ?
C22 C23 C24 122.2(4) . . ?
C23 C24 H24 107.2 . . ?
C23 C24 C26 109.2(5) . . ?
C25 C24 C23 112.3(5) . . ?
C25 C24 H24 107.2 . . ?
C25 C24 C26 113.5(6) . . ?
C26 C24 H24 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 107.9 . . ?
C19 C27 C28 111.0(4) . . ?
C19 C27 C29 110.4(4) . . ?
C28 C27 H27 107.9 . . ?
C28 C27 C29 111.6(4) . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
C32 C31 C30 126.1(12) . . ?
C36 C31 C30 115.5(11) . . ?
C36 C31 C32 118.4(12) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(12) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(12) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(12) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 118.7 . . ?
C36 C35 C34 122.6(12) . . ?
C36 C35 H35 118.7 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.3(12) . . ?
C35 C36 H36 119.9 . . ?
F2 Sb1 F1 80.7(3) . . ?
F2 Sb1 F3 95.3(3) . . ?
F2 Sb1 F4 87.4(3) . . ?
F3 Sb1 F1 80.10(19) . . ?
F3 Sb1 F4 83.6(2) . . ?
F4 Sb1 F1 158.8(2) . . ?

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
Cl1 C4 C5 N1 -178.2(3) . . . . ?
Cl1 C4 C5 Cl2 2.6(6) . . . . ?
N1 C2 N3 C4 0.4(4) . . . . ?
N1 C2 N3 C18 -176.2(3) . . . . ?
N1 C6 C7 C8 179.1(4) . . . . ?
N1 C6 C7 C15 -3.1(7) . . . . ?
N1 C6 C11 C10 -179.5(4) . . . . ?
N1 C6 C11 C12 -1.6(6) . . . . ?
C2 N1 C5 Cl2 179.2(3) . . . . ?
C2 N1 C5 C4 -0.1(4) . . . . ?
C2 N1 C6 C7 -83.6(5) . . . . ?
C2 N1 C6 C11 96.6(5) . . . . ?
C2 N3 C4 Cl1 178.2(3) . . . . ?
C2 N3 C4 C5 -0.5(4) . . . . ?
C2 N3 C18 C19 -88.5(5) . . . . ?
C2 N3 C18 C23 92.2(5) . . . . ?
N3 C4 C5 N1 0.4(4) . . . . ?
N3 C4 C5 Cl2 -178.8(3) . . . . ?
N3 C18 C19 C20 -178.3(3) . . . . ?
N3 C18 C19 C27 0.7(6) . . . . ?
N3 C18 C23 C22 177.8(4) . . . . ?
N3 C18 C23 C24 -4.5(6) . . . . ?
C4 N3 C18 C19 95.3(5) . . . . ?
C4 N3 C18 C23 -83.9(5) . . . . ?
C5 N1 C2 N3 -0.2(4) . . . . ?
C5 N1 C6 C7 98.5(5) . . . . ?
C5 N1 C6 C11 -81.4(5) . . . . ?
C6 N1 C2 N3 -178.5(4) . . . . ?
C6 N1 C5 Cl2 -2.6(6) . . . . ?
C6 N1 C5 C4 178.1(4) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C6 C7 C15 C16 129.0(5) . . . . ?
C6 C7 C15 C17 -108.5(6) . . . . ?
C6 C11 C12 C13 -88.9(5) . . . . ?
C6 C11 C12 C14 147.1(5) . . . . ?
C7 C6 C11 C10 0.7(7) . . . . ?
C7 C6 C11 C12 178.6(4) . . . . ?
C7 C8 C9 C10 0.9(8) . . . . ?
C8 C7 C15 C16 -53.2(7) . . . . ?
C8 C7 C15 C17 69.2(7) . . . . ?
C8 C9 C10 C11 -1.4(8) . . . . ?
C9 C10 C11 C6 0.6(7) . . . . ?
C9 C10 C11 C12 -177.3(5) . . . . ?
C10 C11 C12 C13 88.9(6) . . . . ?
C10 C11 C12 C14 -35.1(7) . . . . ?
C11 C6 C7 C8 -1.1(7) . . . . ?
C11 C6 C7 C15 176.7(5) . . . . ?
C15 C7 C8 C9 -177.6(5) . . . . ?
C18 N3 C4 Cl1 -5.1(5) . . . . ?
C18 N3 C4 C5 176.2(3) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C18 C19 C27 C28 -120.2(4) . . . . ?
C18 C19 C27 C29 115.6(5) . . . . ?
C18 C23 C24 C25 136.3(5) . . . . ?
C18 C23 C24 C26 -97.0(6) . . . . ?
C19 C18 C23 C22 -1.4(6) . . . . ?
C19 C18 C23 C24 176.3(4) . . . . ?
C19 C20 C21 C22 -1.1(7) . . . . ?
C20 C19 C27 C28 58.8(6) . . . . ?
C20 C19 C27 C29 -65.5(5) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C21 C22 C23 C18 0.7(6) . . . . ?
C21 C22 C23 C24 -177.0(4) . . . . ?
C22 C23 C24 C25 -46.2(7) . . . . ?
C22 C23 C24 C26 80.6(7) . . . . ?
C23 C18 C19 C20 0.9(6) . . . . ?
C23 C18 C19 C27 179.9(4) . . . . ?
C27 C19 C20 C21 -178.7(4) . . . . ?
C30 C31 C32 C33 178.7(8) . . . . ?
C30 C31 C36 C35 -178.6(8) . . . . ?
C31 C32 C33 C34 -1.1(14) . . . . ?
C32 C31 C36 C35 -1.3(14) . . . . ?
C32 C33 C34 C35 -0.1(13) . . . . ?
C33 C34 C35 C36 0.5(14) . . . . ?
C34 C35 C36 C31 0.2(14) . . . . ?
C36 C31 C32 C33 1.7(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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 -12 -2 0.1275 0.0000 -12.0000 -2.0000 0.2933 0.1436 0.9214
-1 12 2 0.0911 -1.0000 12.0000 2.0000 -0.3985 -0.2266 -0.8669
-7 3 2 0.1721 -7.0000 3.0000 2.0000 -0.8684 -0.4953 0.1230
7 0 -2 0.1685 7.0000 -0.0000 -2.0000 0.8145 0.4188 -0.3440
-1 -2 11 0.0613 -1.0000 -2.0000 11.0000 -0.4973 0.8623 -0.0035
-1 -5 -9 0.0781 -1.0000 -5.0000 -9.0000 0.3347 -0.6872 0.5908
2 10 -7 0.0827 2.0000 10.0000 -7.0000 0.3032 -0.6582 -0.7150
-4 -10 -1 0.1362 -4.0000 -10.0000 -1.0000 -0.2025 -0.1584 0.9733
1 1 10 0.0740 1.0000 1.0000 10.0000 -0.3018 0.8706 -0.3148
-3 4 10 0.0877 -3.0000 4.0000 10.0000 -0.7766 0.4618 -0.3179
-4 0 11 0.1027 -4.0000 0.0000 11.0000 -0.8489 0.5621 0.0126
3 4 -10 0.0581 3.0000 4.0000 -10.0000 0.6329 -0.6660 -0.2715
0 -8 -8 0.0904 0.0000 -8.0000 -8.0000 0.4549 -0.4463 0.7387
-4 -10 6 0.1253 -4.0000 -10.0000 6.0000 -0.4748 0.4108 0.8426
0 9 -7 0.0879 -0.0000 9.0000 -7.0000 0.1107 -0.7988 -0.5324
-2 2 -10 0.0911 -2.0000 2.0000 -10.0000 0.1427 -1.0302 0.1483
1 4 -11 0.0272 1.0000 4.0000 -11.0000 0.4614 -0.9134 -0.1438

_olex2_date_sample_data_collection 2016-09-26
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_chsbf4-_1
_database_code_depnum_ccdc_archive 'CCDC 1523950'
_audit_update_record             
;
2016-12-21 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H37 N2, 0.5(F8 Sb2), 0.5(C4 H6 N2)'
_chemical_formula_sum            'C29 H40 F4 N3 Sb'
_chemical_formula_weight         628.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H37 N2 Sb F4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   21.3988(4)
_cell_length_b                   13.5732(3)
_cell_length_c                   10.4153(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3025.13(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22189
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.2590
_cell_measurement_theta_min      3.8340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.622
_exptl_absorpt_correction_T_max  0.147
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 4 0 0.2091
12 -4 0 0.3870
7 1 -6 0.3798
11 -2 -4 0.3460
-2 -3 6 0.3870
-6 -7 -3 0.2380
2 3 -6 0.3421
6 7 -3 0.2788
6 7 3 0.3673
-11 -4 -2 0.2219
10 5 -3 0.3170
5 -6 -4 0.2818
5 -8 -2 0.3260
-3 8 -1 0.2737
-13 -1 -2 0.2123
-13 -2 0 0.2602

_exptl_crystal_size_max          0.751
_exptl_crystal_size_mid          0.605
_exptl_crystal_size_min          0.596
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12.0432 4.0090 0.0020 -0.2725 -0.9402 0.0243
12.0432 -4.0090 -0.0020 0.2725 0.9402 -0.0243
7.0094 1.0283 -6.0435 0.0781 0.4116 0.9449
11.0291 -1.9884 -4.0300 0.1544 0.8127 0.5944
-1.9914 -3.0335 6.0427 0.0105 0.0054 -0.9686
-6.0287 -7.0269 -3.0194 -0.9737 0.2687 0.0569
1.9914 3.0335 -6.0427 -0.0105 -0.0054 0.9686
6.0132 7.0454 -3.0227 0.6438 -0.1533 0.7663
6.0287 7.0269 3.0194 0.9737 -0.2687 -0.0569
-11.0443 -4.0202 -2.0117 -0.9327 -0.2432 -0.0158
10.0276 5.0394 -3.0233 0.6848 0.2105 0.7310
5.0080 -6.0110 -4.0286 -0.4302 0.7966 0.3620
5.0133 -8.0262 -2.0144 -0.4697 0.9096 0.0061
-3.0139 8.0370 -1.0070 0.3999 -0.7456 0.4286
-13.0516 -1.0082 -2.0115 -0.8037 -0.5765 0.0833
-13.0464 -2.0189 0.0026 -0.7685 -0.5393 -0.2318

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            40036
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.070
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_min         4.132
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_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   -118.00 -72.00   1.00    9.43    --  -39.93 -77.00 -90.00   46
  2  ω   -105.00 -16.00   1.00    9.43    --  -39.93 -38.00 -90.00   89
  3  ω    -71.00  -6.00   1.00    9.43    --  -39.93 -77.00-150.00   65
  4  ω   -118.00  -6.00   1.00    9.43    --  -39.93 -77.00 150.00  112
  5  ω    -59.00  -7.00   1.00    9.43    --  -39.93 -77.00   0.00   52
  6  ω   -105.00  -7.00   1.00    9.43    --  -39.93 -77.00  90.00   98
  7  ω   -106.00 -18.00   1.00    9.43    --  -39.93 -38.00   0.00   88
  8  ω    -96.00  -4.00   1.00    9.43    --  -39.93 125.00-180.00   92
  9  ω    -63.00  -6.00   1.00    9.43    --  -39.93 -77.00 -90.00   57
 10  ω    -33.00  70.00   1.00    9.43    --   39.93 -57.00   0.00  103
 11  ω     68.00 117.00   1.00    9.43    --   39.93 167.00  58.00   49
 12  ω    -18.00  37.00   1.00    9.43    --   39.93 -77.00 150.00   55
 13  ω     73.00  98.00   1.00   37.73    --  106.51  77.00  90.00   25
 14  ω     76.00 103.00   1.00   37.73    --  106.51  61.00  90.00   27
 15  ω     52.00  93.00   1.00   37.73    --  106.51-111.00   0.00   41
 16  ω     23.00 107.00   1.00   37.73    --  106.51 -94.00 -90.00   84
 17  ω     73.00 136.00   1.00   37.73    --  106.51  77.00-180.00   63
 18  ω     76.00 113.00   1.00   37.73    --  106.51  61.00-180.00   37
 19  ω     73.00 100.00   1.00   37.73    --  106.51  77.00-150.00   27
 20  ω     32.00 107.00   1.00   37.73    --  106.51 -94.00  90.00   75
 21  ω     73.00 178.00   1.00   37.73    --  106.51  77.00-120.00  105
 22  ω     76.00 139.00   1.00   37.73    --  106.51  61.00 -30.00   63
 23  ω     76.00 109.00   1.00   37.73    --  106.51  61.00 -60.00   33
 24  ω     73.00 178.00   1.00   37.73    --  106.51  77.00 -30.00  105
 25  ω     73.00  98.00   1.00   37.73    --  106.51  77.00 -90.00   25
 26  ω    114.00 178.00   1.00   37.73    --  106.51  77.00 -90.00   64
 27  ω     73.00 142.00   1.00   37.73    --  106.51  77.00  30.00   69
 28  ω     73.00 178.00   1.00   37.73    --  106.51  77.00  60.00  105
 29  ω     76.00 113.00   1.00   37.73    --  106.51  61.00-120.00   37
 30  ω     77.00 116.00   1.00   37.73    --  106.51  61.00  30.00   39
 31  ω    119.00 178.00   1.00   37.73    --  106.51  77.00   0.00   59
 32  ω     73.00  98.00   1.00   37.73    --  106.51  77.00 150.00   25
 33  ω     73.00  99.00   1.00   37.73    --  106.51  77.00   0.00   26
 34  ω     76.00 162.00   1.00   37.73    --  106.51  61.00-150.00   86
 35  ω     76.00 102.00   1.00   37.73    --  106.51  61.00  60.00   26
 36  ω     76.00 103.00   1.00   37.73    --  106.51  61.00 -90.00   27
 37  ω     76.00 103.00   1.00   37.73    --  106.51  61.00   0.00   27
 38  ω     76.00 110.00   1.00   37.73    --  106.51  61.00 120.00   34
 39  ω     73.00 127.00   1.00   37.73    --  106.51  77.00 -60.00   54
 40  ω    117.00 177.00   1.00   37.73    --  106.51  77.00  90.00   60
 41  ω     28.00 115.00   1.00   37.73    --  106.51-111.00  60.00   87
 42  ω     73.00 104.00   1.00   37.73    --  106.51  77.00 120.00   31
 43  ω     22.00 105.00   1.00   37.73    --  106.51 -94.00-180.00   83
 44  ω     73.00 177.00   1.00   37.73    --  106.51  76.00 135.86  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0474028000
_diffrn_orient_matrix_UB_12      0.0743934000
_diffrn_orient_matrix_UB_13      0.0547107000
_diffrn_orient_matrix_UB_21      0.0529901000
_diffrn_orient_matrix_UB_22      -0.0753399000
_diffrn_orient_matrix_UB_23      -0.0194616000
_diffrn_orient_matrix_UB_31      0.0114648000
_diffrn_orient_matrix_UB_32      0.0405727000
_diffrn_orient_matrix_UB_33      -0.1361458000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2752
_reflns_number_total             2830
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.213
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+16.7990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Sb1(0.5) F1(0.5) N4(0.5) C21(0.5) H20B(0.5) H20C(0.5)
 Fixed X: H20A(0.46026) H20B(0.39766) H20C(0.39766)
 Fixed Y: H20A(0.25) H20B(0.30775) H20C(0.19225)
 Fixed Z: H20A(0.622231) H20B(0.64347) H20C(0.64347)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C17(H17)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C)
;
_atom_sites_solution_hydrogens   mixed
_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
N1 N 0.3535(3) 0.2500 0.2501(6) 0.0331(13) Uani 1 2 d S T P . .
C2 C 0.3069(3) 0.2500 0.3350(7) 0.0314(16) Uani 1 2 d S T P . .
H2 H 0.3112 0.2500 0.4238 0.038 Uiso 1 2 calc RS T P . .
N3 N 0.2533(3) 0.2500 0.2714(6) 0.0330(13) Uani 1 2 d S T P . .
C4 C 0.2654(3) 0.2500 0.1408(7) 0.0367(17) Uani 1 2 d S T P . .
H4 H 0.2360 0.2500 0.0750 0.044 Uiso 1 2 calc RS T P . .
C5 C 0.3288(3) 0.2500 0.1276(7) 0.0382(18) Uani 1 2 d S T P . .
H5 H 0.3511 0.2500 0.0509 0.046 Uiso 1 2 calc RS T P . .
C6 C 0.4191(3) 0.2500 0.2872(7) 0.0349(17) Uani 1 2 d S T P . .
C7 C 0.4479(2) 0.1594(4) 0.3074(5) 0.0362(12) Uani 1 1 d . . . . .
C8 C 0.5093(2) 0.1617(5) 0.3544(5) 0.0413(13) Uani 1 1 d . . . . .
H8 H 0.5303 0.1029 0.3692 0.050 Uiso 1 1 calc R . . . .
C9 C 0.5388(3) 0.2500 0.3790(8) 0.044(2) Uani 1 2 d S T P . .
H9 H 0.5791 0.2500 0.4125 0.053 Uiso 1 2 calc RS T P . .
C10 C 0.4156(3) 0.0617(5) 0.2839(6) 0.0442(14) Uani 1 1 d . . . . .
H10 H 0.3776 0.0755 0.2344 0.053 Uiso 1 1 calc R . . . .
C11 C 0.3953(4) 0.0173(6) 0.4101(8) 0.078(2) Uani 1 1 d . . . . .
H11A H 0.3723 0.0653 0.4585 0.117 Uiso 1 1 calc GR . . . .
H11B H 0.4315 -0.0027 0.4580 0.117 Uiso 1 1 calc GR . . . .
H11C H 0.3693 -0.0390 0.3941 0.117 Uiso 1 1 calc GR . . . .
C12 C 0.4546(3) -0.0089(6) 0.2057(10) 0.084(3) Uani 1 1 d . . . . .
H12A H 0.4913 -0.0267 0.2534 0.126 Uiso 1 1 calc GR . . . .
H12B H 0.4667 0.0221 0.1267 0.126 Uiso 1 1 calc GR . . . .
H12C H 0.4306 -0.0670 0.1874 0.126 Uiso 1 1 calc GR . . . .
C13 C 0.1924(3) 0.2500 0.3329(7) 0.0317(16) Uani 1 2 d S T P . .
C14 C 0.1653(2) 0.3410(4) 0.3622(5) 0.0356(12) Uani 1 1 d . . . . .
C15 C 0.1072(2) 0.3380(4) 0.4212(6) 0.0402(13) Uani 1 1 d . . . . .
H15 H 0.0873 0.3968 0.4421 0.048 Uiso 1 1 calc R . . . .
C16 C 0.0784(4) 0.2500 0.4495(9) 0.049(2) Uani 1 2 d S T P . .
H16 H 0.0392 0.2500 0.4880 0.059 Uiso 1 2 calc RS T P . .
C17 C 0.1967(3) 0.4388(5) 0.3333(6) 0.0430(14) Uani 1 1 d . . . . .
H17 H 0.2383 0.4239 0.2991 0.052 Uiso 1 1 calc R . . . .
C18 C 0.1618(4) 0.4941(6) 0.2306(8) 0.076(2) Uani 1 1 d . . . . .
H18A H 0.1205 0.5096 0.2607 0.114 Uiso 1 1 calc GR . . . .
H18B H 0.1589 0.4540 0.1548 0.114 Uiso 1 1 calc GR . . . .
H18C H 0.1837 0.5539 0.2107 0.114 Uiso 1 1 calc GR . . . .
C19 C 0.2058(4) 0.4994(6) 0.4528(7) 0.078(3) Uani 1 1 d . . . . .
H19A H 0.2236 0.4591 0.5190 0.117 Uiso 1 1 calc GR . . . .
H19B H 0.1662 0.5245 0.4811 0.117 Uiso 1 1 calc GR . . . .
H19C H 0.2334 0.5534 0.4345 0.117 Uiso 1 1 calc GR . . . .
Sb1 Sb 0.29062(3) 0.7395(7) 0.24241(7) 0.0463(12) Uani 0.5 1 d . . . A -1
F1 F 0.3031(4) 0.6222(6) 0.2302(8) 0.066(2) Uani 0.5 1 d . . . A -1
F2 F 0.3334(2) 0.7500 0.4134(5) 0.0581(14) Uani 1 2 d S T P . .
F3 F 0.2171(2) 0.7500 0.3463(5) 0.0504(13) Uani 1 2 d S T P . .
F4 F 0.2261(3) 0.7500 0.1020(5) 0.078(2) Uani 1 2 d S T P . .
N4 N 0.4384(5) 0.2958(13) 0.9052(13) 0.090(6) Uani 0.5 1 d . . . B -1
C21 C 0.4312(6) 0.2748(10) 0.7980(15) 0.060(5) Uani 0.5 1 d . . . B -1
C20 C 0.4216(5) 0.2500 0.6698(13) 0.072(3) Uani 1 2 d S T P . .
H20A H 0.4603 0.2500 0.6222 0.108 Uiso 1 2 d RS T P . .
H20B H 0.3977 0.3077 0.6435 0.108 Uiso 0.5 1 d R . . . .
H20C H 0.3977 0.1923 0.6435 0.108 Uiso 0.5 1 d 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
N1 C2 1.333(9) . ?
N1 C5 1.382(10) . ?
N1 C6 1.455(9) . ?
C2 H2 0.9300 . ?
C2 N3 1.324(9) . ?
N3 C4 1.384(10) . ?
N3 C13 1.453(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.365(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(6) 7_565 ?
C6 C7 1.391(6) . ?
C7 C8 1.403(7) . ?
C7 C10 1.514(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(7) . ?
C9 C8 1.379(7) 7_565 ?
C9 H9 0.9300 . ?
C10 H10 0.9800 . ?
C10 C11 1.510(9) . ?
C10 C12 1.510(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.398(6) . ?
C13 C14 1.398(6) 7_565 ?
C14 C15 1.387(7) . ?
C14 C17 1.517(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(7) . ?
C16 C15 1.376(7) 7_565 ?
C16 H16 0.9300 . ?
C17 H17 0.9800 . ?
C17 C18 1.505(9) . ?
C17 C19 1.505(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Sb1 F1 1.619(12) . ?
Sb1 F2 2.008(5) . ?
Sb1 F3 1.914(5) . ?
Sb1 F4 2.016(5) . ?
N4 C21 1.163(18) . ?
C21 C20 1.392(19) . ?
C20 H20A 0.965(12) . ?
C20 H20B 0.975(7) . ?
C20 H20C 0.975(7) . ?

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
C2 N1 C5 109.0(6) . . ?
C2 N1 C6 123.1(6) . . ?
C5 N1 C6 127.9(6) . . ?
N1 C2 H2 125.7 . . ?
N3 C2 N1 108.5(7) . . ?
N3 C2 H2 125.7 . . ?
C2 N3 C4 109.2(6) . . ?
C2 N3 C13 123.8(6) . . ?
C4 N3 C13 127.0(6) . . ?
N3 C4 H4 126.7 . . ?
C5 C4 N3 106.6(7) . . ?
C5 C4 H4 126.7 . . ?
N1 C5 H5 126.6 . . ?
C4 C5 N1 106.7(7) . . ?
C4 C5 H5 126.6 . . ?
C7 C6 N1 117.8(3) . . ?
C7 C6 N1 117.8(3) 7_565 . ?
C7 C6 C7 124.3(7) . 7_565 ?
C6 C7 C8 116.5(5) . . ?
C6 C7 C10 123.2(5) . . ?
C8 C7 C10 120.2(5) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C8 120.6(7) 7_565 . ?
C8 C9 H9 119.7 . . ?
C8 C9 H9 119.7 7_565 . ?
C7 C10 H10 107.2 . . ?
C11 C10 C7 109.9(5) . . ?
C11 C10 H10 107.2 . . ?
C12 C10 C7 113.0(5) . . ?
C12 C10 H10 107.2 . . ?
C12 C10 C11 112.0(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N3 117.9(3) . . ?
C14 C13 N3 117.9(3) 7_565 . ?
C14 C13 C14 124.2(7) . 7_565 ?
C13 C14 C17 123.1(5) . . ?
C15 C14 C13 116.2(5) . . ?
C15 C14 C17 120.7(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(6) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C15 120.5(7) . 7_565 ?
C15 C16 H16 119.8 . . ?
C15 C16 H16 119.8 7_565 . ?
C14 C17 H17 107.2 . . ?
C18 C17 C14 110.9(5) . . ?
C18 C17 H17 107.2 . . ?
C19 C17 C14 111.8(5) . . ?
C19 C17 H17 107.2 . . ?
C19 C17 C18 112.3(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F1 Sb1 F2 93.7(4) . . ?
F1 Sb1 F3 104.6(4) . . ?
F1 Sb1 F4 97.2(4) . . ?
F2 Sb1 F4 162.0(3) . . ?
F3 Sb1 F2 82.4(2) . . ?
F3 Sb1 F4 80.9(2) . . ?
N4 C21 C20 179.0(14) . . ?
C21 C20 H20A 111.4(10) . . ?
C21 C20 H20B 98.8(9) . . ?
C21 C20 H20C 122.8(12) . . ?
H20A C20 H20B 107.8(9) . . ?
H20A C20 H20C 107.8(9) . . ?
H20B C20 H20C 107.0(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 N3 C4 0.000(1) . . . . ?
N1 C2 N3 C13 180.000(1) . . . . ?
N1 C6 C7 C8 -174.3(6) . . . . ?
N1 C6 C7 C10 4.3(9) . . . . ?
C2 N1 C5 C4 0.000(0) . . . . ?
C2 N1 C6 C7 88.2(6) . . . . ?
C2 N1 C6 C7 -88.2(6) . . . 7_565 ?
C2 N3 C4 C5 0.000(0) . . . . ?
C2 N3 C13 C14 -89.1(6) . . . 7_565 ?
C2 N3 C13 C14 89.1(6) . . . . ?
N3 C4 C5 N1 0.000(1) . . . . ?
N3 C13 C14 C15 -179.8(5) . . . . ?
N3 C13 C14 C17 -0.3(9) . . . . ?
C4 N3 C13 C14 -90.9(6) . . . . ?
C4 N3 C13 C14 90.9(6) . . . 7_565 ?
C5 N1 C2 N3 0.000(1) . . . . ?
C5 N1 C6 C7 91.8(6) . . . 7_565 ?
C5 N1 C6 C7 -91.8(6) . . . . ?
C6 N1 C2 N3 180.000(0) . . . . ?
C6 N1 C5 C4 180.000(0) . . . . ?
C6 C7 C8 C9 0.1(9) . . . . ?
C6 C7 C10 C11 -102.6(7) . . . . ?
C6 C7 C10 C12 131.5(7) . . . . ?
C7 C6 C7 C8 1.8(11) 7_565 . . . ?
C7 C6 C7 C10 -179.6(5) 7_565 . . . ?
C7 C8 C9 C8 -1.8(12) . . . 7_565 ?
C8 C7 C10 C11 75.9(7) . . . . ?
C8 C7 C10 C12 -50.0(8) . . . . ?
C10 C7 C8 C9 -178.5(6) . . . . ?
C13 N3 C4 C5 180.000(0) . . . . ?
C13 C14 C15 C16 0.3(9) . . . . ?
C13 C14 C17 C18 112.2(7) . . . . ?
C13 C14 C17 C19 -121.6(7) . . . . ?
C14 C13 C14 C15 -1.7(11) 7_565 . . . ?
C14 C13 C14 C17 177.9(5) 7_565 . . . ?
C14 C15 C16 C15 0.9(13) . . . 7_565 ?
C15 C14 C17 C18 -68.3(8) . . . . ?
C15 C14 C17 C19 57.9(8) . . . . ?
C17 C14 C15 C16 -179.2(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-08-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   1788
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 28.148
_oxdiff_exptl_absorpt_empirical_full_min 0.316
####################################################################### 
# 
# 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_exp_1365_214_sbf3_iprc_dme
_database_code_depnum_ccdc_archive 'CCDC 1454013'
_audit_update_record             
;
2016-12-21 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 F2 N4 Sb, F4 Sb, C6 H6'
_chemical_formula_sum            'C60 H78 F6 N4 Sb2'
_chemical_formula_weight         1212.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H36 N2 Sb F3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.59920(10)
_cell_length_b                   15.5739(2)
_cell_length_c                   19.6928(2)
_cell_angle_alpha                112.6600(10)
_cell_angle_beta                 95.7540(10)
_cell_angle_gamma                90.0990(10)
_cell_volume                     2981.78(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    48070
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1100
_cell_measurement_theta_min      4.5850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.655
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 0 -11 0.1248
5 0 -9 0.1069
-2 7 4 0.1980
4 -7 7 0.1780
0 10 -3 0.1913
7 -1 2 0.1123
-4 -7 0 0.1516
-4 -1 11 0.1091
-7 0 4 0.0475
0 8 -11 0.1465
0 10 -8 0.1473
3 -9 4 0.1795
7 0 -4 0.1044
-1 -10 6 0.1786
2 1 10 0.1618
-1 0 -11 0.1290
2 9 -9 0.1578
-3 -8 10 0.1571

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.153
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
2.9939 -0.0080 -10.5073 -0.1735 0.6288 0.6957
4.9974 -0.0037 -8.5119 0.1807 0.6433 0.7062
-1.9916 7.0068 4.4935 0.1720 -0.9721 -0.0434
4.0033 -6.9924 7.0024 0.6781 0.5594 -0.4246
0.0070 10.0032 -2.5162 0.1365 -0.8380 0.5466
7.0073 -0.9910 1.9856 0.9519 0.3706 0.2465
-4.0106 -7.0089 -0.4795 -0.7125 0.4789 -0.4918
-3.9953 -0.9931 11.0113 0.0480 -0.6085 -0.8186
-7.0031 -0.0032 4.0163 -0.6654 -0.5454 -0.5908
-0.0020 7.9930 -11.0133 -0.3606 -0.2657 0.8906
0.0024 9.9973 -8.0165 -0.1506 -0.5907 0.8237
2.9979 -8.9978 4.0078 0.3432 0.8321 -0.4133
7.0035 0.0037 -3.5163 0.6915 0.5229 0.5656
-1.0054 -10.0011 5.5187 -0.1047 0.6509 -0.7534
2.0117 1.0139 10.4942 0.8246 -0.4628 -0.3756
-1.0107 -0.0133 -11.4982 -0.7252 0.4649 0.5236
2.0029 8.9983 -8.5195 0.0463 -0.3687 0.9180
-3.0016 -7.9972 10.0202 -0.0662 0.1540 -1.0071

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            71296
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         4.196
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3213
_diffrn_detector_type            Atlas
_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     76.00 173.00   1.00   11.89    --  106.51  61.00 -90.00   97
  2  ω     96.00 156.00   1.00   11.89    --  106.51  45.00-120.00   60
  3  ω     79.00 175.00   1.00   11.89    --  106.51  61.00-180.00   96
  4  ω     67.00  94.00   1.00   11.89    --  106.51 -45.00  60.00   27
  5  ω     41.00  98.00   1.00   11.89    --  106.51 -45.00 150.00   57
  6  ω     32.00  89.00   1.00   11.89    --  106.51 -45.00  30.00   57
  7  ω   -113.00 -10.00   1.00    2.97    --  -39.93 -57.00  90.00  103
  8  ω   -114.00 -13.00   1.00    2.97    --  -39.93 -57.00-150.00  101
  9  ω    -24.00   5.00   1.00    2.97    --  -40.18  77.00 150.00   29
 10  ω    -30.00   1.00   1.00    2.97    --  -40.18  37.00 120.00   31
 11  ω    -79.00 -28.00   1.00    2.97    --  -40.18 -37.00-120.00   51
 12  ω    -67.00  28.00   1.00    2.97    --  -40.18  57.00   0.00   95
 13  ω     27.00  53.00   1.00    2.97    --   40.18-125.00  60.00   26
 14  ω     73.00  99.00   1.00   11.89    --  106.51  77.00-120.00   26
 15  ω    146.00 172.00   1.00   11.89    --  106.51  45.00 -30.00   26
 16  ω     51.00  86.00   1.00   11.89    --  106.51 -30.00-150.00   35
 17  ω    153.00 178.00   1.00   11.89    --  106.51  61.00 -60.00   25
 18  ω     78.00 104.00   1.00   11.89    --  106.51  61.00 -60.00   26
 19  ω     86.00 124.00   1.00   11.89    --  106.51  45.00 -30.00   38
 20  ω     41.00 108.00   1.00   11.89    --  106.51 -94.00  60.00   67
 21  ω     81.00 107.00   1.00   11.89    --  106.51  45.00-120.00   26
 22  ω    133.00 177.00   1.00   11.89    --  106.51  77.00-120.00   44
 23  ω     61.00 112.00   1.00   11.89    --  106.51-111.00-180.00   51
 24  ω     76.00 101.00   1.00   11.89    --  106.51  61.00-120.00   25
 25  ω     92.00 118.00   1.00   11.89    --  106.51  30.00  60.00   26
 26  ω    136.00 172.00   1.00   11.89    --  106.51  30.00  60.00   36
 27  ω     65.00  93.00   1.00   11.89    --  106.51 -45.00-180.00   28
 28  ω    129.00 156.00   1.00   11.89    --  106.51  45.00 120.00   27
 29  ω     28.00  86.00   1.00   11.89    --  106.51-111.00  30.00   58
 30  ω     -5.00  20.00   1.00    2.97    --   36.00  97.00 116.30   25
 31  ω   -109.00 -15.00   1.00    2.97    --  -40.18 -37.00 -30.00   94
 32  ω     24.00  95.00   1.00    2.97    --   40.18-125.00-120.00   71
 33  ω     60.00  97.00   1.00    2.97    --   40.18-125.00  30.00   37
 34  ω      6.00  31.00   1.00    2.97    --   44.00  90.00-137.52   25
 35  ω     13.00  38.00   1.00    2.97    --   48.00  83.00  11.29   25
 36  ω     17.00  42.00   1.00    2.97    --   52.00  82.00-108.73   25
 37  ω     18.00  43.00   1.00    2.97    --   52.00  80.00 -47.52   25
 38  ω     17.00  42.00   1.00    2.97    --   52.00  82.00  62.55   25
 39  ω     17.00  42.00   1.00    2.97    --   52.00  81.00 131.42   25
 40  ω     31.00  57.00   1.00    2.97    --   64.00  76.00 -38.67   26
 41  ω    116.00 142.00   1.00    2.97    --   64.00  76.00 -38.67   26
 42  ω     35.00  61.00   1.00    2.97    --   68.00  76.00  83.28   26
 43  ω     35.00  61.00   1.00    2.97    --   68.00  76.00 162.42   26
 44  ω    115.00 146.00   1.00    2.97    --   68.00  77.00-142.89   31
 45  ω     34.00  59.00   1.00    2.97    --   68.00  77.00-142.89   25
 46  ω     35.00  61.00   1.00    2.97    --   68.00  75.00  -9.83   26
 47  ω     82.00 149.00   1.00    2.97    --   72.00  77.00  38.46   67
 48  ω     38.00  66.00   1.00    2.97    --   72.00  77.00  38.46   28
 49  ω     38.00  64.00   1.00    2.97    --   72.00  77.00  11.72   26
 50  ω     38.00  73.00   1.00    2.97    --   72.00  77.00 180.00   35
 51  ω    113.00 139.00   1.00    2.97    --   72.00  76.00-106.15   26
 52  ω    125.00 150.00   1.00    2.97    --   72.00  77.00 -75.77   25
 53  ω     38.00  64.00   1.00    2.97    --   72.00  77.00 -75.77   26
 54  ω     39.00  64.00   1.00    2.97    --   72.00  76.00-106.15   25
 55  ω     38.00  63.00   1.00    2.97    --   72.00  77.00  89.47   25
 56  ω     38.00  67.00   1.00    2.97    --   72.00  77.00 132.47   29
 57  ω     50.00  76.00   1.00   11.89    --   80.00  67.00 -56.65   26
 58  ω     64.00  89.00   1.00   11.89    --   96.00  68.00 -45.55   25
 59  ω     73.00 106.00   1.00   11.89    --  106.51  77.00 120.00   33
 60  ω     76.00 102.00   1.00   11.89    --  106.51  61.00-150.00   26
 61  ω     73.00 118.00   1.00   11.89    --  106.51  77.00  60.00   45
 62  ω     53.00 114.00   1.00   11.89    --  106.51-111.00 -30.00   61
 63  ω    144.00 178.00   1.00   11.89    --  106.51  77.00  90.00   34
 64  ω     73.00 132.00   1.00   11.89    --  106.51  77.00  90.00   59
 65  ω     73.00 137.00   1.00   11.89    --  106.51  77.00 -30.00   64
 66  ω     56.00 107.00   1.00   11.89    --  106.51 -94.00-150.00   51
 67  ω    127.00 153.00   1.00   11.89    --  106.51  61.00 120.00   26
 68  ω     77.00 108.00   1.00   11.89    --  106.51  61.00 120.00   31
 69  ω     76.00 110.00   1.00   11.89    --  106.51  61.00  60.00   34
 70  ω     73.00  99.00   1.00   11.89    --  106.51  77.00-180.00   26
 71  ω    125.00 151.00   1.00   11.89    --  106.51  72.00  24.00   26
 72  ω     74.00 109.00   1.00   11.89    --  106.51  72.00  24.00   35
 73  ω     73.00  99.00   1.00   11.89    --  106.51  77.00 -60.00   26
 74  ω    124.00 172.00   1.00   11.89    --  106.51  77.00 -60.00   48
 75  ω     73.00  99.00   1.00   11.89    --  106.51  77.00 -90.00   26
 76  ω     73.00 161.00   1.00   11.89    --  106.51  77.00 150.00   88
 77  ω    123.00 151.00   1.00   11.89    --  106.51  77.00   0.00   28
 78  ω     73.00 112.00   1.00   11.89    --  106.51  77.00   0.00   39
 79  ω     48.00  76.00   1.00   11.89    --   80.00  74.00-121.72   28
 80  ω   -119.00  -7.00   1.00    2.97    --  -40.18 -77.00  60.00  112
 81  ω     17.00  45.00   1.00    2.97    --   52.00  82.00 -36.55   28
 82  ω     17.00  46.00   1.00    2.97    --   52.00  81.00 163.62   29
 83  ω     18.00  46.00   1.00    2.97    --   52.00  80.00-152.77   28
 84  ω     22.00  49.00   1.00    2.97    --   56.00  78.00-131.52   27
 85  ω     22.00  49.00   1.00    2.97    --   56.00  78.00  29.38   27
 86  ω     34.00 147.00   1.00    2.97    --   68.00  77.00 108.17  113
 87  ω     35.00 120.00   1.00    2.97    --   68.00  76.00 -31.96   85
 88  ω     13.00  40.00   1.00    2.97    --   48.00  83.00  96.99   27
 89  ω     27.00 138.00   1.00    2.97    --   60.00  75.00  72.29  111
 90  ω     31.00 142.00   1.00    2.97    --   64.00  76.00-103.87  111
 91  ω     31.00 142.00   1.00    2.97    --   64.00  76.00 -63.15  111
 92  ω     31.00 116.00   1.00    2.97    --   64.00  76.00 137.51   85
 93  ω     40.00 147.00   1.00    2.97    --   72.00  68.00-122.57  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1248561000
_diffrn_orient_matrix_UB_12      0.0266511000
_diffrn_orient_matrix_UB_13      0.0520644000
_diffrn_orient_matrix_UB_21      0.0521686000
_diffrn_orient_matrix_UB_22      -0.0951037000
_diffrn_orient_matrix_UB_23      -0.0449090000
_diffrn_orient_matrix_UB_31      0.0554047000
_diffrn_orient_matrix_UB_32      0.0419142000
_diffrn_orient_matrix_UB_33      -0.0504594000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10174
_reflns_number_total             10675
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         2.379
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         10675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.047
_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)+(0.0607P)²+7.2924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Sb2A) = Uanis(Sb2B)
Uanis(F4A) = Uanis(F4B) = Uanis(F5)
3. Others
 Sof(Sb2B)=Sof(F4B)=1-FVAR(1)
 Sof(Sb2A)=Sof(F4A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C38(H38), C41(H41), C50(H50), C53(H53)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C29(H29), C31(H31), C34(H34), C35(H35), C36(H36), C46(H46), C47(H47), C48(H48),
  C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C)
;
_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 0.70531(2) 0.73506(2) 0.65361(2) 0.01455(7) Uani 1 1 d . . . . .
F1 F 0.51371(17) 0.73526(13) 0.65234(11) 0.0229(4) Uani 1 1 d . . . . .
N1 N 0.7161(3) 0.66370(19) 0.84808(14) 0.0192(6) Uani 1 1 d . . . . .
F2 F 0.87825(19) 0.78727(16) 0.70713(12) 0.0320(5) Uani 1 1 d . . . . .
C2 C 0.6785(3) 0.8849(2) 0.68528(17) 0.0162(6) Uani 1 1 d . . . . .
N3 N 0.6469(3) 0.60501(18) 0.73198(14) 0.0177(5) Uani 1 1 d . . . . .
C3 C 0.6629(4) 1.0173(2) 0.6658(2) 0.0268(8) Uani 1 1 d . . . . .
H3 H 0.6529 1.0580 0.6415 0.032 Uiso 1 1 calc R . . . .
N4 N 0.6597(3) 0.92054(19) 0.63299(15) 0.0177(5) Uani 1 1 d . . . . .
C4 C 0.6831(4) 1.0407(2) 0.7392(2) 0.0296(8) Uani 1 1 d . . . . .
H4 H 0.6896 1.1007 0.7755 0.036 Uiso 1 1 calc R . . . .
N5 N 0.6926(3) 0.95840(19) 0.75050(15) 0.0208(6) Uani 1 1 d . . . . .
C5 C 0.7020(3) 0.9550(2) 0.82328(18) 0.0213(7) Uani 1 1 d . . . . .
C6 C 0.8203(4) 0.9748(3) 0.86556(19) 0.0286(8) Uani 1 1 d . . . . .
C7 C 0.8238(4) 0.9756(3) 0.9369(2) 0.0354(9) Uani 1 1 d . . . . .
H7 H 0.9006 0.9885 0.9670 0.042 Uiso 1 1 calc R . . . .
C8 C 0.7155(4) 0.9575(3) 0.9636(2) 0.0336(9) Uani 1 1 d . . . . .
H8 H 0.7203 0.9583 1.0112 0.040 Uiso 1 1 calc R . . . .
C9 C 0.6003(4) 0.9384(3) 0.92020(19) 0.0271(8) Uani 1 1 d . . . . .
H9 H 0.5282 0.9268 0.9392 0.033 Uiso 1 1 calc R . . . .
C10 C 0.5902(3) 0.9361(2) 0.84852(18) 0.0219(7) Uani 1 1 d . . . . .
C11 C 0.4627(3) 0.9165(3) 0.8014(2) 0.0280(8) Uani 1 1 d . . . . .
H11 H 0.4792 0.8907 0.7494 0.034 Uiso 1 1 calc R . . . .
C12 C 0.3954(4) 1.0072(3) 0.8152(3) 0.0457(11) Uani 1 1 d . . . . .
H12A H 0.3744 1.0327 0.8653 0.069 Uiso 1 1 calc GR . . . .
H12B H 0.3191 0.9951 0.7817 0.069 Uiso 1 1 calc GR . . . .
H12C H 0.4503 1.0508 0.8074 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.3785(4) 0.8456(3) 0.8134(3) 0.0383(10) Uani 1 1 d . . . . .
H13A H 0.4250 0.7910 0.8081 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.3052 0.8291 0.7773 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.3520 0.8720 0.8622 0.057 Uiso 1 1 calc GR . . . .
C14 C 0.9416(4) 0.9954(3) 0.8383(2) 0.0392(10) Uani 1 1 d . . . . .
H14 H 0.9224 0.9867 0.7863 0.047 Uiso 1 1 calc R . . . .
C15 C 0.9880(5) 1.0958(4) 0.8820(3) 0.0593(14) Uani 1 1 d . . . . .
H15A H 0.9240 1.1367 0.8762 0.089 Uiso 1 1 calc GR . . . .
H15B H 1.0643 1.1080 0.8641 0.089 Uiso 1 1 calc GR . . . .
H15C H 1.0052 1.1063 0.9335 0.089 Uiso 1 1 calc GR . . . .
C16 C 1.0465(4) 0.9303(4) 0.8431(3) 0.0504(12) Uani 1 1 d . . . . .
H16A H 1.0664 0.9375 0.8937 0.076 Uiso 1 1 calc GR . . . .
H16B H 1.1208 0.9455 0.8251 0.076 Uiso 1 1 calc GR . . . .
H16C H 1.0182 0.8671 0.8136 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.6264(3) 0.8662(2) 0.55433(17) 0.0180(6) Uani 1 1 d . . . . .
C18 C 0.4981(3) 0.8586(2) 0.52696(19) 0.0215(7) Uani 1 1 d . . . . .
C19 C 0.4676(4) 0.8081(3) 0.4513(2) 0.0281(8) Uani 1 1 d . . . . .
H19 H 0.3832 0.8012 0.4311 0.034 Uiso 1 1 calc R . . . .
C20 C 0.5605(4) 0.7681(3) 0.4057(2) 0.0307(8) Uani 1 1 d . . . . .
H20 H 0.5383 0.7352 0.3552 0.037 Uiso 1 1 calc R . . . .
C21 C 0.6859(4) 0.7769(3) 0.4348(2) 0.0266(8) Uani 1 1 d . . . . .
H21 H 0.7473 0.7493 0.4035 0.032 Uiso 1 1 calc R . . . .
C22 C 0.7228(3) 0.8259(2) 0.50981(19) 0.0209(7) Uani 1 1 d . . . . .
C23 C 0.8623(3) 0.8366(3) 0.5403(2) 0.0245(7) Uani 1 1 d . . . . .
H23 H 0.8668 0.8541 0.5939 0.029 Uiso 1 1 calc R . . . .
C24 C 0.9312(4) 0.7461(3) 0.5076(3) 0.0387(10) Uani 1 1 d . . . . .
H24A H 0.8831 0.6960 0.5112 0.058 Uiso 1 1 calc GR . . . .
H24B H 1.0137 0.7525 0.5346 0.058 Uiso 1 1 calc GR . . . .
H24C H 0.9402 0.7330 0.4566 0.058 Uiso 1 1 calc GR . . . .
C25 C 0.9287(4) 0.9152(3) 0.5266(3) 0.0439(11) Uani 1 1 d . . . . .
H25A H 0.9197 0.9020 0.4745 0.066 Uiso 1 1 calc GR . . . .
H25B H 1.0171 0.9196 0.5444 0.066 Uiso 1 1 calc GR . . . .
H25C H 0.8907 0.9730 0.5523 0.066 Uiso 1 1 calc GR . . . .
C26 C 0.3942(3) 0.9038(3) 0.5754(2) 0.0259(7) Uani 1 1 d . . . . .
H26 H 0.4338 0.9356 0.6264 0.031 Uiso 1 1 calc R . . . .
C27 C 0.3309(4) 0.9773(3) 0.5508(3) 0.0448(11) Uani 1 1 d . . . . .
H27A H 0.3945 1.0210 0.5504 0.067 Uiso 1 1 calc GR . . . .
H27B H 0.2713 1.0095 0.5846 0.067 Uiso 1 1 calc GR . . . .
H27C H 0.2872 0.9472 0.5019 0.067 Uiso 1 1 calc GR . . . .
C28 C 0.2959(4) 0.8316(3) 0.5748(3) 0.0358(9) Uani 1 1 d . . . . .
H28A H 0.2531 0.8014 0.5258 0.054 Uiso 1 1 calc GR . . . .
H28B H 0.2353 0.8619 0.6085 0.054 Uiso 1 1 calc GR . . . .
H28C H 0.3377 0.7860 0.5898 0.054 Uiso 1 1 calc GR . . . .
C29 C 0.6620(3) 0.5881(2) 0.79356(18) 0.0208(7) Uani 1 1 d . . . . .
H29 H 0.6387 0.5328 0.7977 0.025 Uiso 1 1 calc R . . . .
C30 C 0.6942(3) 0.6954(2) 0.74686(17) 0.0160(6) Uani 1 1 d . . . . .
C31 C 0.7377(3) 0.7308(2) 0.81975(17) 0.0182(6) Uani 1 1 d . . . . .
H31 H 0.7755 0.7899 0.8462 0.022 Uiso 1 1 calc R . . . .
C32 C 0.7524(3) 0.6718(2) 0.92347(18) 0.0235(7) Uani 1 1 d . . . . .
C33 C 0.6583(4) 0.6917(3) 0.9721(2) 0.0293(8) Uani 1 1 d . . . . .
C34 C 0.6972(4) 0.6996(3) 1.0441(2) 0.0400(10) Uani 1 1 d . . . . .
H34 H 0.6380 0.7124 1.0781 0.048 Uiso 1 1 calc R . . . .
C35 C 0.8212(5) 0.6888(4) 1.0656(2) 0.0467(12) Uani 1 1 d . . . . .
H35 H 0.8450 0.6950 1.1141 0.056 Uiso 1 1 calc R . . . .
C36 C 0.9113(4) 0.6690(4) 1.0162(2) 0.0439(11) Uani 1 1 d . . . . .
H36 H 0.9949 0.6617 1.0318 0.053 Uiso 1 1 calc R . . . .
C37 C 0.8786(4) 0.6597(3) 0.9436(2) 0.0316(8) Uani 1 1 d . . . . .
C38 C 0.9793(4) 0.6366(4) 0.8900(2) 0.0401(10) Uani 1 1 d . . . . .
H38 H 0.9368 0.6257 0.8407 0.048 Uiso 1 1 calc R . . . .
C39 C 1.0749(5) 0.7176(4) 0.9111(3) 0.0605(14) Uani 1 1 d . . . . .
H39A H 1.1195 0.7286 0.9588 0.091 Uiso 1 1 calc GR . . . .
H39B H 1.0315 0.7724 0.9130 0.091 Uiso 1 1 calc GR . . . .
H39C H 1.1343 0.7032 0.8750 0.091 Uiso 1 1 calc GR . . . .
C40 C 1.0453(5) 0.5478(4) 0.8859(3) 0.0594(14) Uani 1 1 d . . . . .
H40A H 1.0892 0.5572 0.9335 0.089 Uiso 1 1 calc GR . . . .
H40B H 1.1049 0.5329 0.8499 0.089 Uiso 1 1 calc GR . . . .
H40C H 0.9831 0.4973 0.8719 0.089 Uiso 1 1 calc GR . . . .
C41 C 0.5199(4) 0.7002(3) 0.9478(2) 0.0386(10) Uani 1 1 d . . . . .
H41 H 0.5160 0.7089 0.9010 0.046 Uiso 1 1 calc R . . . .
C42 C 0.4606(4) 0.7840(3) 1.0037(3) 0.0442(11) Uani 1 1 d . . . . .
H42A H 0.4552 0.7741 1.0485 0.066 Uiso 1 1 calc GR . . . .
H42B H 0.3770 0.7911 0.9832 0.066 Uiso 1 1 calc GR . . . .
H42C H 0.5123 0.8392 1.0142 0.066 Uiso 1 1 calc GR . . . .
C43 C 0.4436(5) 0.6108(4) 0.9338(3) 0.0600(15) Uani 1 1 d . . . . .
H43A H 0.4803 0.5591 0.8977 0.090 Uiso 1 1 calc GR . . . .
H43B H 0.3575 0.6158 0.9159 0.090 Uiso 1 1 calc GR . . . .
H43C H 0.4450 0.6011 0.9792 0.090 Uiso 1 1 calc GR . . . .
C44 C 0.6019(3) 0.5353(2) 0.65974(17) 0.0195(7) Uani 1 1 d . . . . .
C45 C 0.6944(4) 0.4893(2) 0.61386(18) 0.0230(7) Uani 1 1 d . . . . .
C46 C 0.6504(4) 0.4222(3) 0.5451(2) 0.0296(8) Uani 1 1 d . . . . .
H46 H 0.7084 0.3903 0.5128 0.036 Uiso 1 1 calc R . . . .
C47 C 0.5229(4) 0.4020(3) 0.5238(2) 0.0352(9) Uani 1 1 d . . . . .
H47 H 0.4958 0.3562 0.4776 0.042 Uiso 1 1 calc R . . . .
C48 C 0.4342(4) 0.4488(3) 0.5702(2) 0.0329(9) Uani 1 1 d . . . . .
H48 H 0.3482 0.4342 0.5547 0.040 Uiso 1 1 calc R . . . .
C49 C 0.4716(4) 0.5176(2) 0.63982(19) 0.0244(7) Uani 1 1 d . . . . .
C50 C 0.3737(4) 0.5667(3) 0.6914(2) 0.0309(8) Uani 1 1 d . . . . .
H50 H 0.4178 0.6175 0.7341 0.037 Uiso 1 1 calc R . . . .
C51 C 0.3135(5) 0.4992(4) 0.7195(3) 0.0506(12) Uani 1 1 d . . . . .
H51A H 0.2690 0.4490 0.6786 0.076 Uiso 1 1 calc GR . . . .
H51B H 0.2551 0.5315 0.7541 0.076 Uiso 1 1 calc GR . . . .
H51C H 0.3787 0.4748 0.7437 0.076 Uiso 1 1 calc GR . . . .
C52 C 0.2726(4) 0.6088(3) 0.6545(3) 0.0409(10) Uani 1 1 d . . . . .
H52A H 0.3122 0.6526 0.6389 0.061 Uiso 1 1 calc GR . . . .
H52B H 0.2137 0.6402 0.6891 0.061 Uiso 1 1 calc GR . . . .
H52C H 0.2281 0.5603 0.6122 0.061 Uiso 1 1 calc GR . . . .
C53 C 0.8355(4) 0.5063(3) 0.6380(2) 0.0322(9) Uani 1 1 d . . . . .
H53 H 0.8483 0.5674 0.6790 0.039 Uiso 1 1 calc R . . . .
C54 C 0.9117(4) 0.5080(4) 0.5766(3) 0.0450(11) Uani 1 1 d . . . . .
H54A H 0.9042 0.4479 0.5367 0.068 Uiso 1 1 calc GR . . . .
H54B H 0.9993 0.5233 0.5958 0.068 Uiso 1 1 calc GR . . . .
H54C H 0.8794 0.5540 0.5588 0.068 Uiso 1 1 calc GR . . . .
C55 C 0.8842(6) 0.4331(4) 0.6671(3) 0.0614(15) Uani 1 1 d . . . . .
H55A H 0.9739 0.4436 0.6816 0.092 Uiso 1 1 calc GR . . . .
H55B H 0.8677 0.3721 0.6288 0.092 Uiso 1 1 calc GR . . . .
H55C H 0.8416 0.4376 0.7090 0.092 Uiso 1 1 calc GR . . . .
Sb2A Sb 0.30828(10) 0.66741(2) 0.16608(2) 0.03404(16) Uani 0.847(3) 1 d . . P A
1
Sb2B Sb 0.3568(4) 0.66762(17) 0.15979(16) 0.03404(16) Uani 0.153(3) 1 d . . P A
2
F3 F 0.2471(4) 0.7645(3) 0.1339(2) 0.0880(12) Uani 1 1 d . . . . .
F4A F 0.4652(5) 0.7204(4) 0.1606(3) 0.1005(10) Uani 0.847(3) 1 d . . P A 1
F5 F 0.4264(4) 0.5989(3) 0.2152(3) 0.1005(10) Uani 1 1 d . . . . .
F6 F 0.3033(4) 0.7568(2) 0.26433(17) 0.0702(9) Uani 1 1 d . . . . .
C56 C 0.8710(5) 0.6969(4) 0.2608(3) 0.0489(12) Uani 1 1 d . . . . .
H56 H 0.8757 0.6346 0.2540 0.059 Uiso 1 1 calc R . . . .
C57 C 0.7550(5) 0.7330(4) 0.2524(2) 0.0463(11) Uani 1 1 d . . . . .
H57 H 0.6814 0.6951 0.2395 0.056 Uiso 1 1 calc R . . . .
C58 C 0.7483(5) 0.8245(4) 0.2631(3) 0.0561(14) Uani 1 1 d . . . . .
H58 H 0.6697 0.8491 0.2579 0.067 Uiso 1 1 calc R . . . .
C59 C 0.8561(7) 0.8807(4) 0.2815(3) 0.0639(15) Uani 1 1 d . . . . .
H59 H 0.8508 0.9432 0.2887 0.077 Uiso 1 1 calc R . . . .
C60 C 0.9733(6) 0.8440(5) 0.2893(3) 0.0663(15) Uani 1 1 d . . . . .
H60 H 1.0472 0.8815 0.3016 0.080 Uiso 1 1 calc R . . . .
C61 C 0.9790(5) 0.7517(4) 0.2788(3) 0.0557(13) Uani 1 1 d . . . . .
H61 H 1.0572 0.7265 0.2840 0.067 Uiso 1 1 calc R . . . .
F4B F 0.220(3) 0.584(2) 0.1905(18) 0.1005(10) Uani 0.153(3) 1 d . . P A 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 F1 2.0285(19) . ?
Sb1 F2 2.020(2) . ?
Sb1 C2 2.197(3) . ?
Sb1 C30 2.165(3) . ?
N1 C29 1.330(4) . ?
N1 C31 1.390(4) . ?
N1 C32 1.452(4) . ?
C2 N4 1.345(4) . ?
C2 N5 1.346(4) . ?
N3 C29 1.332(4) . ?
N3 C30 1.403(4) . ?
N3 C44 1.450(4) . ?
C3 H3 0.9300 . ?
C3 N4 1.391(4) . ?
C3 C4 1.341(5) . ?
N4 C17 1.456(4) . ?
C4 H4 0.9300 . ?
C4 N5 1.386(5) . ?
N5 C5 1.448(4) . ?
C5 C6 1.397(5) . ?
C5 C10 1.402(5) . ?
C6 C7 1.398(5) . ?
C6 C14 1.521(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(5) . ?
C10 C11 1.520(5) . ?
C11 H11 0.9800 . ?
C11 C12 1.524(6) . ?
C11 C13 1.520(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.518(6) . ?
C14 C16 1.526(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.399(5) . ?
C17 C22 1.402(5) . ?
C18 C19 1.393(5) . ?
C18 C26 1.521(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(5) . ?
C22 C23 1.522(5) . ?
C23 H23 0.9800 . ?
C23 C24 1.528(5) . ?
C23 C25 1.533(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.536(5) . ?
C26 C28 1.528(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9300 . ?
C30 C31 1.354(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.404(5) . ?
C32 C37 1.391(5) . ?
C33 C34 1.394(5) . ?
C33 C41 1.519(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.371(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(5) . ?
C37 C38 1.522(5) . ?
C38 H38 0.9800 . ?
C38 C39 1.517(8) . ?
C38 C40 1.530(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41 0.9800 . ?
C41 C42 1.531(6) . ?
C41 C43 1.525(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.405(5) . ?
C44 C49 1.394(5) . ?
C45 C46 1.388(5) . ?
C45 C53 1.514(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.372(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.383(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.394(5) . ?
C49 C50 1.519(5) . ?
C50 H50 0.9800 . ?
C50 C51 1.529(6) . ?
C50 C52 1.523(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53 0.9800 . ?
C53 C54 1.527(6) . ?
C53 C55 1.531(6) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
Sb2A F3 1.942(4) . ?
Sb2A F4A 1.886(6) . ?
Sb2A F5 2.050(4) . ?
Sb2A F6 1.905(3) . ?
Sb2B F3 2.091(5) . ?
Sb2B F5 1.904(5) . ?
Sb2B F6 2.127(5) . ?
Sb2B F4B 2.22(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.375(7) . ?
C56 C61 1.358(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.361(8) . ?
C58 H58 0.9300 . ?
C58 C59 1.368(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.388(9) . ?
C60 H60 0.9300 . ?
C60 C61 1.374(9) . ?
C61 H61 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sb1 C2 80.65(10) . . ?
F1 Sb1 C30 82.74(10) . . ?
F2 Sb1 F1 149.16(9) . . ?
F2 Sb1 C2 79.62(10) . . ?
F2 Sb1 C30 82.51(10) . . ?
C30 Sb1 C2 111.01(12) . . ?
C29 N1 C31 108.6(3) . . ?
C29 N1 C32 125.0(3) . . ?
C31 N1 C32 126.2(3) . . ?
N4 C2 Sb1 120.2(2) . . ?
N4 C2 N5 105.9(3) . . ?
N5 C2 Sb1 133.3(2) . . ?
C29 N3 C30 109.7(3) . . ?
C29 N3 C44 123.7(3) . . ?
C30 N3 C44 126.2(3) . . ?
N4 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C4 C3 N4 106.9(3) . . ?
C2 N4 C3 110.1(3) . . ?
C2 N4 C17 125.0(3) . . ?
C3 N4 C17 124.6(3) . . ?
C3 C4 H4 126.5 . . ?
C3 C4 N5 106.9(3) . . ?
N5 C4 H4 126.5 . . ?
C2 N5 C4 110.3(3) . . ?
C2 N5 C5 126.3(3) . . ?
C4 N5 C5 123.1(3) . . ?
C6 C5 N5 118.3(3) . . ?
C6 C5 C10 123.8(3) . . ?
C10 C5 N5 117.8(3) . . ?
C5 C6 C7 116.4(3) . . ?
C5 C6 C14 123.9(3) . . ?
C7 C6 C14 119.7(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(3) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C11 122.3(3) . . ?
C9 C10 C5 116.8(3) . . ?
C9 C10 C11 120.8(3) . . ?
C10 C11 H11 107.5 . . ?
C10 C11 C12 110.0(3) . . ?
C10 C11 C13 113.1(3) . . ?
C12 C11 H11 107.5 . . ?
C13 C11 H11 107.5 . . ?
C13 C11 C12 110.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14 108.1 . . ?
C6 C14 C16 112.3(4) . . ?
C15 C14 C6 110.3(4) . . ?
C15 C14 H14 108.2 . . ?
C15 C14 C16 109.7(4) . . ?
C16 C14 H14 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N4 117.4(3) . . ?
C18 C17 C22 123.4(3) . . ?
C22 C17 N4 119.2(3) . . ?
C17 C18 C26 123.1(3) . . ?
C19 C18 C17 116.9(3) . . ?
C19 C18 C26 120.0(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(3) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 C23 122.6(3) . . ?
C21 C22 C17 116.7(3) . . ?
C21 C22 C23 120.6(3) . . ?
C22 C23 H23 107.9 . . ?
C22 C23 C24 112.2(3) . . ?
C22 C23 C25 110.3(3) . . ?
C24 C23 H23 107.9 . . ?
C24 C23 C25 110.3(3) . . ?
C25 C23 H23 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26 108.0 . . ?
C18 C26 C27 110.2(3) . . ?
C18 C26 C28 111.7(3) . . ?
C27 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C28 C26 C27 110.9(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 N3 108.2(3) . . ?
N1 C29 H29 125.9 . . ?
N3 C29 H29 125.9 . . ?
N3 C30 Sb1 117.6(2) . . ?
C31 C30 Sb1 136.4(2) . . ?
C31 C30 N3 105.3(3) . . ?
N1 C31 H31 125.9 . . ?
C30 C31 N1 108.1(3) . . ?
C30 C31 H31 125.9 . . ?
C33 C32 N1 118.2(3) . . ?
C37 C32 N1 118.1(3) . . ?
C37 C32 C33 123.6(3) . . ?
C32 C33 C41 122.6(3) . . ?
C34 C33 C32 116.5(4) . . ?
C34 C33 C41 120.9(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(4) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(4) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.9(4) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C38 123.1(3) . . ?
C36 C37 C32 117.1(4) . . ?
C36 C37 C38 119.8(4) . . ?
C37 C38 H38 107.9 . . ?
C37 C38 C40 111.2(4) . . ?
C39 C38 C37 110.8(4) . . ?
C39 C38 H38 107.9 . . ?
C39 C38 C40 110.9(4) . . ?
C40 C38 H38 107.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C41 H41 107.8 . . ?
C33 C41 C42 112.5(4) . . ?
C33 C41 C43 110.4(4) . . ?
C42 C41 H41 107.8 . . ?
C43 C41 H41 107.8 . . ?
C43 C41 C42 110.3(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 N3 116.9(3) . . ?
C49 C44 N3 119.1(3) . . ?
C49 C44 C45 123.9(3) . . ?
C44 C45 C53 123.1(3) . . ?
C46 C45 C44 116.5(3) . . ?
C46 C45 C53 120.3(3) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(4) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.8(3) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.0(4) . . ?
C49 C48 H48 119.5 . . ?
C44 C49 C48 116.5(3) . . ?
C44 C49 C50 122.8(3) . . ?
C48 C49 C50 120.6(3) . . ?
C49 C50 H50 107.9 . . ?
C49 C50 C51 109.9(3) . . ?
C49 C50 C52 112.1(3) . . ?
C51 C50 H50 107.9 . . ?
C52 C50 H50 107.9 . . ?
C52 C50 C51 110.9(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C53 H53 107.7 . . ?
C45 C53 C54 113.0(3) . . ?
C45 C53 C55 109.8(4) . . ?
C54 C53 H53 107.7 . . ?
C54 C53 C55 110.7(4) . . ?
C55 C53 H53 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
F3 Sb2A F5 159.46(19) . . ?
F4A Sb2A F3 80.6(2) . . ?
F4A Sb2A F5 81.1(2) . . ?
F4A Sb2A F6 90.5(2) . . ?
F6 Sb2A F3 86.14(15) . . ?
F6 Sb2A F5 84.76(18) . . ?
F3 Sb2B F6 77.05(19) . . ?
F3 Sb2B F4B 104.9(8) . . ?
F5 Sb2B F3 159.0(3) . . ?
F5 Sb2B F6 82.7(2) . . ?
F5 Sb2B F4B 63.4(7) . . ?
F6 Sb2B F4B 74.0(9) . . ?
C57 C56 H56 119.8 . . ?
C61 C56 H56 119.8 . . ?
C61 C56 C57 120.5(5) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.7(5) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(5) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.2 . . ?
C58 C59 C60 119.6(5) . . ?
C60 C59 H59 120.2 . . ?
C59 C60 H60 120.3 . . ?
C61 C60 C59 119.3(6) . . ?
C61 C60 H60 120.3 . . ?
C56 C61 C60 120.3(5) . . ?
C56 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C2 N4 C3 -171.8(2) . . . . ?
Sb1 C2 N4 C17 14.7(4) . . . . ?
Sb1 C2 N5 C4 170.4(3) . . . . ?
Sb1 C2 N5 C5 -16.1(5) . . . . ?
Sb1 C30 C31 N1 -170.0(2) . . . . ?
N1 C32 C33 C34 -179.5(4) . . . . ?
N1 C32 C33 C41 3.1(6) . . . . ?
N1 C32 C37 C36 179.2(4) . . . . ?
N1 C32 C37 C38 -1.3(6) . . . . ?
C2 N4 C17 C18 97.7(4) . . . . ?
C2 N4 C17 C22 -83.5(4) . . . . ?
C2 N5 C5 C6 106.8(4) . . . . ?
C2 N5 C5 C10 -76.1(4) . . . . ?
N3 C30 C31 N1 -0.5(3) . . . . ?
N3 C44 C45 C46 179.5(3) . . . . ?
N3 C44 C45 C53 2.8(5) . . . . ?
N3 C44 C49 C48 -178.9(3) . . . . ?
N3 C44 C49 C50 -1.5(5) . . . . ?
C3 N4 C17 C18 -74.9(4) . . . . ?
C3 N4 C17 C22 103.9(4) . . . . ?
C3 C4 N5 C2 0.0(4) . . . . ?
C3 C4 N5 C5 -173.7(3) . . . . ?
N4 C2 N5 C4 -0.3(4) . . . . ?
N4 C2 N5 C5 173.2(3) . . . . ?
N4 C3 C4 N5 0.2(4) . . . . ?
N4 C17 C18 C19 178.7(3) . . . . ?
N4 C17 C18 C26 -0.3(5) . . . . ?
N4 C17 C22 C21 -178.4(3) . . . . ?
N4 C17 C22 C23 -0.1(5) . . . . ?
C4 C3 N4 C2 -0.4(4) . . . . ?
C4 C3 N4 C17 173.1(3) . . . . ?
C4 N5 C5 C6 -80.6(4) . . . . ?
C4 N5 C5 C10 96.5(4) . . . . ?
N5 C2 N4 C3 0.4(4) . . . . ?
N5 C2 N4 C17 -173.1(3) . . . . ?
N5 C5 C6 C7 176.7(3) . . . . ?
N5 C5 C6 C14 -3.0(5) . . . . ?
N5 C5 C10 C9 -176.4(3) . . . . ?
N5 C5 C10 C11 1.9(5) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
C5 C6 C14 C15 113.2(5) . . . . ?
C5 C6 C14 C16 -124.1(4) . . . . ?
C5 C10 C11 C12 -90.2(4) . . . . ?
C5 C10 C11 C13 145.2(3) . . . . ?
C6 C5 C10 C9 0.5(5) . . . . ?
C6 C5 C10 C11 178.8(3) . . . . ?
C6 C7 C8 C9 -0.1(7) . . . . ?
C7 C6 C14 C15 -66.5(6) . . . . ?
C7 C6 C14 C16 56.1(5) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C9 C10 C5 -0.6(5) . . . . ?
C8 C9 C10 C11 -179.0(4) . . . . ?
C9 C10 C11 C12 88.1(4) . . . . ?
C9 C10 C11 C13 -36.5(5) . . . . ?
C10 C5 C6 C7 -0.2(5) . . . . ?
C10 C5 C6 C14 -180.0(4) . . . . ?
C14 C6 C7 C8 179.8(4) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C17 C18 C26 C27 116.4(4) . . . . ?
C17 C18 C26 C28 -119.9(4) . . . . ?
C17 C22 C23 C24 139.0(3) . . . . ?
C17 C22 C23 C25 -97.5(4) . . . . ?
C18 C17 C22 C21 0.4(5) . . . . ?
C18 C17 C22 C23 178.6(3) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C19 C18 C26 C27 -62.5(5) . . . . ?
C19 C18 C26 C28 61.2(4) . . . . ?
C19 C20 C21 C22 -0.3(6) . . . . ?
C20 C21 C22 C17 -0.2(5) . . . . ?
C20 C21 C22 C23 -178.5(3) . . . . ?
C21 C22 C23 C24 -42.8(5) . . . . ?
C21 C22 C23 C25 80.7(4) . . . . ?
C22 C17 C18 C19 -0.1(5) . . . . ?
C22 C17 C18 C26 -179.0(3) . . . . ?
C26 C18 C19 C20 178.5(3) . . . . ?
C29 N1 C31 C30 0.8(4) . . . . ?
C29 N1 C32 C33 -81.7(4) . . . . ?
C29 N1 C32 C37 98.6(4) . . . . ?
C29 N3 C30 Sb1 171.9(2) . . . . ?
C29 N3 C30 C31 0.0(4) . . . . ?
C29 N3 C44 C45 -95.8(4) . . . . ?
C29 N3 C44 C49 84.0(4) . . . . ?
C30 N3 C29 N1 0.5(4) . . . . ?
C30 N3 C44 C45 76.5(4) . . . . ?
C30 N3 C44 C49 -103.7(4) . . . . ?
C31 N1 C29 N3 -0.8(4) . . . . ?
C31 N1 C32 C33 102.0(4) . . . . ?
C31 N1 C32 C37 -77.8(5) . . . . ?
C32 N1 C29 N3 -177.7(3) . . . . ?
C32 N1 C31 C30 177.6(3) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C32 C33 C41 C42 -135.9(4) . . . . ?
C32 C33 C41 C43 100.3(5) . . . . ?
C32 C37 C38 C39 111.8(5) . . . . ?
C32 C37 C38 C40 -124.3(5) . . . . ?
C33 C32 C37 C36 -0.5(6) . . . . ?
C33 C32 C37 C38 179.0(4) . . . . ?
C33 C34 C35 C36 -0.6(8) . . . . ?
C34 C33 C41 C42 46.8(6) . . . . ?
C34 C33 C41 C43 -76.9(5) . . . . ?
C34 C35 C36 C37 0.2(8) . . . . ?
C35 C36 C37 C32 0.3(7) . . . . ?
C35 C36 C37 C38 -179.2(5) . . . . ?
C36 C37 C38 C39 -68.7(6) . . . . ?
C36 C37 C38 C40 55.2(6) . . . . ?
C37 C32 C33 C34 0.2(6) . . . . ?
C37 C32 C33 C41 -177.1(4) . . . . ?
C41 C33 C34 C35 177.8(5) . . . . ?
C44 N3 C29 N1 173.9(3) . . . . ?
C44 N3 C30 Sb1 -1.3(4) . . . . ?
C44 N3 C30 C31 -173.2(3) . . . . ?
C44 C45 C46 C47 -0.5(5) . . . . ?
C44 C45 C53 C54 -140.4(4) . . . . ?
C44 C45 C53 C55 95.6(4) . . . . ?
C44 C49 C50 C51 -107.6(4) . . . . ?
C44 C49 C50 C52 128.6(4) . . . . ?
C45 C44 C49 C48 0.9(5) . . . . ?
C45 C44 C49 C50 178.3(3) . . . . ?
C45 C46 C47 C48 0.7(6) . . . . ?
C46 C45 C53 C54 43.0(5) . . . . ?
C46 C45 C53 C55 -81.0(4) . . . . ?
C46 C47 C48 C49 -0.1(6) . . . . ?
C47 C48 C49 C44 -0.6(6) . . . . ?
C47 C48 C49 C50 -178.1(4) . . . . ?
C48 C49 C50 C51 69.8(5) . . . . ?
C48 C49 C50 C52 -54.1(5) . . . . ?
C49 C44 C45 C46 -0.3(5) . . . . ?
C49 C44 C45 C53 -177.0(3) . . . . ?
C53 C45 C46 C47 176.3(4) . . . . ?
C56 C57 C58 C59 0.6(7) . . . . ?
C57 C56 C61 C60 0.4(8) . . . . ?
C57 C58 C59 C60 -0.1(8) . . . . ?
C58 C59 C60 C61 -0.3(9) . . . . ?
C59 C60 C61 C56 0.1(9) . . . . ?
C61 C56 C57 C58 -0.8(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-08-25
_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 4.171
_oxdiff_exptl_absorpt_empirical_full_min 0.474
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_exp_1121_sbf3_tmeda
_database_code_depnum_ccdc_archive 'CCDC 1454012'
_audit_update_record             
;
2016-12-21 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H16 F3 N2 Sb'
_chemical_formula_sum            'C6 H16 F3 N2 Sb'
_chemical_formula_weight         294.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C6 H16 N2 Sb F3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   5.99660(10)
_cell_length_b                   27.9637(3)
_cell_length_c                   6.41870(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.0310(10)
_cell_angle_gamma                90
_cell_volume                     1034.48(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28438
_cell_measurement_temperature    149.98(11)
_cell_measurement_theta_max      72.9890
_cell_measurement_theta_min      4.7310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.224
_exptl_absorpt_correction_T_max  0.128
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 3 -3 0.1511
1 -17 -1 0.1179
-1 -11 -3 0.1448
-2 13 -2 0.1404
4 2 -2 0.1820
2 16 0 0.1553
-2 -16 0 0.1553
-4 -2 2 0.1820
1 15 -2 0.1458
-3 10 2 0.1610
-4 2 0 0.1693
-1 17 1 0.1264
3 10 -3 0.1642
-3 -10 3 0.1642
1 -3 3 0.1268
0 -17 1 0.1318
-1 13 3 0.1519
2 -12 -3 0.1645
3 -10 -2 0.1610

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.244
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0011 3.0009 -3.0027 -0.8371 -0.2489 0.0961
0.9987 -17.0201 -0.9948 0.3799 -0.8872 0.2100
-1.0017 -11.0089 -2.9990 -0.4717 -0.8210 0.4634
-2.0001 13.0162 -2.0061 -1.0343 0.3523 0.0697
3.9983 1.9733 -1.9970 0.1040 -0.4062 -0.9658
2.0002 15.9996 -0.0022 -0.1338 0.5509 -0.8611
-2.0002 -15.9996 0.0022 0.1338 -0.5509 0.8611
-3.9983 -1.9733 1.9970 -0.1040 0.4062 0.9658
0.9994 15.0000 -2.0036 -0.6609 0.2795 -0.6448
-2.9980 10.0293 1.9949 -0.2753 0.8451 0.4303
-3.9991 2.0248 -0.0046 -0.6196 0.2877 0.8303
-0.9987 17.0201 0.9948 -0.3799 0.8872 -0.2100
2.9983 9.9825 -3.0005 -0.4523 -0.1688 -0.9703
-2.9983 -9.9825 3.0005 0.4523 0.1688 0.9703
1.0011 -3.0009 3.0027 0.8371 0.2489 -0.0961
0.0005 -16.9982 1.0011 0.6483 -0.5538 0.4608
-0.9993 13.0012 2.9996 0.1368 1.0054 -0.0736
1.9993 -11.9999 -2.9999 -0.0214 -1.0159 -0.1736
2.9980 -10.0293 -1.9949 0.2753 -0.8451 -0.4303

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            43143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.228
_diffrn_reflns_theta_min         6.331
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3213
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -10.00   1.00    1.50    --  -39.93 -57.00-180.00  104
  2  ω    -70.00  34.00   1.00    1.50    --  -39.93  57.00 -30.00  104
  3  ω   -114.00 -10.00   1.00    1.50    --  -39.93 -57.00 -30.00  104
  4  ω    -74.00  39.00   1.00    1.50    --  -39.93  77.00 120.00  113
  5  ω    -34.00  70.00   1.00    1.50    --   39.93 -57.00 -60.00  104
  6  ω    -39.00  74.00   1.00    1.50    --   39.93 -77.00-180.00  113
  7  ω     14.00  49.00   1.00    1.50    --   48.00  78.00 -38.85   35
  8  ω     14.00  46.00   1.00    1.50    --   48.00  80.00  54.99   32
  9  ω     14.00  46.00   1.00    1.50    --   48.00  80.00   8.08   32
 10  ω     14.00  46.00   1.00    1.50    --   48.00  80.00 150.03   32
 11  ω     18.00  46.00   1.00    1.50    --   52.00  80.00-109.21   28
 12  ω     18.00  46.00   1.00    1.50    --   52.00  80.00-159.01   28
 13  ω     22.00  49.00   1.00    1.50    --   56.00  78.00 -29.89   27
 14  ω     22.00  49.00   1.00    1.50    --   56.00  78.00  87.25   27
 15  ω     26.00 139.00   1.00    1.50    --   60.00  77.00-118.21  113
 16  ω     26.00 139.00   1.00    1.50    --   60.00  77.00  23.34  113
 17  ω     31.00 142.00   1.00    1.50    --   64.00  75.00 -34.65  111
 18  ω     34.00 147.00   1.00    1.50    --   68.00  77.00 151.06  113
 19  ω     39.00 150.00   1.00    1.50    --   72.00  76.00 119.89  111
 20  ω     38.00 151.00   1.00    1.50    --   72.00  77.00-178.16  113
 21  ω     39.00 150.00   1.00    1.50    --   72.00  76.00-105.25  111
 22  ω     39.00 149.00   1.00    1.50    --   72.00  73.00  66.91  110
 23  ω     45.00 151.00   1.00    6.50    --   76.00  64.00 -24.25  106
 24  ω     73.00 178.00   1.00    6.50    --  106.51  77.00 -30.00  105
 25  ω     27.00 141.00   1.00    6.50    --  106.51 -79.00-108.28  114
 26  ω     73.00 178.00   1.00    6.50    --  106.51  77.00 120.00  105
 27  ω     28.00 140.00   1.00    6.50    --  106.51 -77.00-180.00  112
 28  ω     73.00 178.00   1.00    6.50    --  106.51  77.00-150.00  105
 29  ω     73.00 178.00   1.00    6.50    --  106.51  77.00 150.00  105
 30  ω     73.00 178.00   1.00    6.50    --  106.51  77.00-120.00  105
 31  ω     73.00 178.00   1.00    6.50    --  106.51  77.00 -60.00  105
 32  ω     76.00 178.00   1.00    6.50    --  106.51  61.00  30.00  102
 33  ω     73.00 178.00   1.00    6.50    --  106.51  77.00 -90.00  105
 34  ω     76.00 178.00   1.00    6.50    --  106.51  61.00  90.00  102
 35  ω     73.00 178.00   1.00    6.50    --  106.51  77.00 -90.00  105
 36  ω     79.00 178.00   1.00    6.50    --  106.51  45.00  30.00   99
 37  ω     73.00 178.00   1.00    6.50    --  106.51  77.00  90.00  105
 38  ω     73.00 178.00   1.00    6.50    --  106.51  77.00-180.00  105
 39  ω     27.00 140.00   1.00    6.50    --  106.51 -78.00 -10.79  113
 40  ω     76.00 178.00   1.00    6.50    --  106.51  61.00  60.00  102
 41  ω     27.00 141.00   1.00    6.50    --  106.51 -79.00  76.71  114
 42  ω    -39.00  74.00   1.00    1.50    --   39.93 -77.00-120.00  113
 43  ω      6.00 119.00   1.00    1.50    --   39.93  77.00-120.00  113
 44  ω    -39.00  74.00   1.00    1.50    --   39.93 -77.00 -90.00  113
 45  ω      6.00 119.00   1.00    1.50    --   39.93  77.00 -30.00  113
 46  ω      6.00 119.00   1.00    1.50    --   39.93  77.00-150.00  113
 47  ω      6.00 119.00   1.00    1.50    --   39.93  77.00   0.00  113
 48  ω      6.00 119.00   1.00    1.50    --   39.93  77.00  90.00  113
 49  ω      6.00 119.00   1.00    1.50    --   39.93  77.00 -90.00  113
 50  ω      6.00 119.00   1.00    1.50    --   39.93  77.00 -60.00  113
 51  ω      6.00 119.00   1.00    1.50    --   39.93  77.00 120.00  113
 52  ω     10.00 114.00   1.00    1.50    --   39.93  57.00   0.00  104
 53  ω      6.00 119.00   1.00    1.50    --   39.93  77.00  60.00  113
 54  ω      6.00 119.00   1.00    1.50    --   39.93  77.00  30.00  113
 55  ω      6.00 119.00   1.00    1.50    --   39.93  77.00-180.00  113
 56  ω     10.00 114.00   1.00    1.50    --   39.93  57.00-180.00  104
 57  ω      6.00 119.00   1.00    1.50    --   39.93  77.00 150.00  113
 58  ω    -39.00  74.00   1.00    1.50    --   39.93 -77.00-180.00  113
 59  ω    -39.00  74.00   1.00    1.50    --   39.93 -77.00-150.00  113
 60  ω     26.00 139.00   1.00    1.50    --   60.00  77.00 -11.39  113
 61  ω     30.00 143.00   1.00    1.50    --   64.00  77.00-110.90  113
 62  ω     35.00 146.00   1.00    1.50    --   68.00  76.00-109.76  111
 63  ω     79.00 178.00   1.00    6.50    --  106.51  45.00 -60.00   99
 64  ω     73.00 178.00   1.00    6.50    --  106.51  77.00   0.00  105
 65  ω     76.00 178.00   1.00    6.50    --  106.51  61.00   0.00  102
 66  ω     76.00 178.00   1.00    6.50    --  106.51  61.00 -60.00  102
 67  ω     76.00 178.00   1.00    6.50    --  106.51  61.00 -90.00  102
 68  ω     76.00 178.00   1.00    6.50    --  106.51  61.00-150.00  102
 69  ω     79.00 178.00   1.00    6.50    --  106.51  45.00  60.00   99
 70  ω     76.00 178.00   1.00    6.50    --  106.51  61.00 -30.00  102
 71  ω     76.00 178.00   1.00    6.50    --  106.51  61.00-180.00  102
 72  ω     76.00 178.00   1.00    6.50    --  106.51  61.00-120.00  102
 73  ω     28.00 140.00   1.00    6.50    --  106.51 -77.00   0.00  112
 74  ω     76.00 178.00   1.00    6.50    --  106.51  61.00 150.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1415268000
_diffrn_orient_matrix_UB_12      -0.0260306000
_diffrn_orient_matrix_UB_13      0.2055657000
_diffrn_orient_matrix_UB_21      -0.0514119000
_diffrn_orient_matrix_UB_22      0.0408769000
_diffrn_orient_matrix_UB_23      0.1408803000
_diffrn_orient_matrix_UB_31      -0.2208985000
_diffrn_orient_matrix_UB_32      -0.0262042000
_diffrn_orient_matrix_UB_33      0.0154569000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2049
_reflns_number_total             2071
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00182(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2071
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+1.9690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_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 0.46160(3) 0.38824(2) 0.58128(3) 0.01875(11) Uani 1 1 d . . . . .
F1 F 0.7006(4) 0.43797(9) 0.6794(4) 0.0459(6) Uani 1 1 d . . . . .
N1 N 0.2526(4) 0.42099(9) 0.2205(4) 0.0187(5) Uani 1 1 d . . . . .
C1 C 0.3946(6) 0.45243(13) 0.1239(6) 0.0288(7) Uani 1 1 d . . . . .
H1A H 0.4537 0.4785 0.2208 0.043 Uiso 1 1 calc GR . . . .
H1B H 0.3009 0.4647 -0.0116 0.043 Uiso 1 1 calc GR . . . .
H1C H 0.5218 0.4345 0.0998 0.043 Uiso 1 1 calc GR . . . .
F2 F 0.6548(3) 0.37124(7) 0.3986(3) 0.0259(4) Uani 1 1 d . . . . .
N2 N 0.2457(4) 0.32040(9) 0.3756(4) 0.0185(5) Uani 1 1 d . . . . .
C2 C 0.0543(6) 0.44847(12) 0.2522(6) 0.0284(7) Uani 1 1 d . . . . .
H2A H -0.0260 0.4296 0.3336 0.043 Uiso 1 1 calc GR . . . .
H2B H -0.0499 0.4563 0.1136 0.043 Uiso 1 1 calc GR . . . .
H2C H 0.1098 0.4774 0.3299 0.043 Uiso 1 1 calc GR . . . .
F3 F 0.6422(4) 0.33861(9) 0.7746(4) 0.0409(6) Uani 1 1 d . . . . .
C3 C 0.1728(6) 0.37933(12) 0.0751(5) 0.0211(6) Uani 1 1 d . . . . .
H3A H 0.3028 0.3665 0.0305 0.025 Uiso 1 1 calc R . . . .
H3B H 0.0564 0.3899 -0.0539 0.025 Uiso 1 1 calc R . . . .
C4 C 0.0716(5) 0.34030(11) 0.1847(5) 0.0201(6) Uani 1 1 d . . . . .
H4A H -0.0576 0.3532 0.2303 0.024 Uiso 1 1 calc R . . . .
H4B H 0.0127 0.3148 0.0816 0.024 Uiso 1 1 calc R . . . .
C5 C 0.1272(6) 0.29711(14) 0.5222(6) 0.0317(8) Uani 1 1 d . . . . .
H5A H 0.2408 0.2848 0.6468 0.048 Uiso 1 1 calc GR . . . .
H5B H 0.0326 0.2714 0.4473 0.048 Uiso 1 1 calc GR . . . .
H5C H 0.0313 0.3201 0.5678 0.048 Uiso 1 1 calc GR . . . .
C6 C 0.3969(6) 0.28548(12) 0.3104(6) 0.0294(7) Uani 1 1 d . . . . .
H6A H 0.4519 0.2987 0.1955 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.3111 0.2567 0.2608 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.5267 0.2782 0.4322 0.044 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F1 1.971(2) . ?
Sb1 N1 2.484(3) . ?
Sb1 F2 1.9220(19) . ?
Sb1 N2 2.465(3) . ?
Sb1 F3 1.974(2) . ?
N1 C1 1.474(4) . ?
N1 C2 1.477(4) . ?
N1 C3 1.487(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N2 C4 1.481(4) . ?
N2 C5 1.478(4) . ?
N2 C6 1.470(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.513(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sb1 N1 99.96(10) . . ?
F1 Sb1 N2 160.42(10) . . ?
F1 Sb1 F3 94.06(11) . . ?
F2 Sb1 F1 82.06(10) . . ?
F2 Sb1 N1 75.89(8) . . ?
F2 Sb1 N2 78.39(9) . . ?
F2 Sb1 F3 83.74(10) . . ?
N2 Sb1 N1 74.28(9) . . ?
F3 Sb1 N1 153.28(10) . . ?
F3 Sb1 N2 84.92(9) . . ?
C1 N1 Sb1 114.2(2) . . ?
C1 N1 C2 109.2(3) . . ?
C1 N1 C3 109.1(3) . . ?
C2 N1 Sb1 106.4(2) . . ?
C2 N1 C3 111.2(3) . . ?
C3 N1 Sb1 106.76(18) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 N2 Sb1 107.44(18) . . ?
C5 N2 Sb1 105.8(2) . . ?
C5 N2 C4 109.8(2) . . ?
C6 N2 Sb1 112.93(19) . . ?
C6 N2 C4 111.3(3) . . ?
C6 N2 C5 109.4(3) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 C4 112.0(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
N2 C4 C3 112.0(3) . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 N1 C3 C4 43.6(3) . . . . ?
Sb1 N2 C4 C3 44.0(3) . . . . ?
N1 C3 C4 N2 -62.6(3) . . . . ?
C1 N1 C3 C4 167.5(3) . . . . ?
C2 N1 C3 C4 -72.1(3) . . . . ?
C5 N2 C4 C3 158.6(3) . . . . ?
C6 N2 C4 C3 -80.2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7

_ins_header                      
;
TITL exp_1121_SbF3_TMEDA in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   5.996585  27.963659   6.418737  90.0000 106.0314  90.0000
ZERR    4.00   0.000084   0.000277   0.000072   0.0000   0.0013   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H N F Sb
UNIT 24.00 64.00 8.00 12.00 4.00
TREF
HKLF 4
END
;
_olex2_date_sample_data_collection 2016-08-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.174
_oxdiff_exptl_absorpt_empirical_full_min 0.467
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
