# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2CH3
_database_code_depnum_ccdc_archive 'CCDC 2091549'
loop_
_audit_author_name
_audit_author_address
'John R. Tidwell'
;Baylor University
United States of America
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        2CH3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H43 Cl2 N3 Sb, C F3 O3 S, C6 H6'
_chemical_formula_sum            'C40 H49 Cl2 F3 N3 O3 S Sb'
_chemical_formula_weight         901.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   17.5725(7)
_cell_length_b                   15.1574(7)
_cell_length_c                   16.5994(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.4215(15)
_cell_angle_gamma                90
_cell_volume                     4241.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9250
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.30

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.878
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   PSIabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            228261
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.558
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10096
_reflns_number_gt                9154
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+4.7769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'DIRECT METHODS'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10096
_refine_ls_number_parameters     453
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C35 C 0.1245(5) 0.1402(6) 0.0873(8) 0.154(2) Uani 0.475(4) 1 d G . P A 1
H35 H 0.0694 0.1534 0.0718 0.185 Uiso 0.475(4) 1 calc R U P A 1
C38 C 0.1627(7) 0.1137(6) 0.1689(7) 0.154(2) Uani 0.475(4) 1 d G . P A 1
H38 H 0.1338 0.1088 0.2092 0.185 Uiso 0.475(4) 1 calc R U P A 1
C39 C 0.2433(7) 0.0945(6) 0.1916(5) 0.154(2) Uani 0.475(4) 1 d G . P A 1
H39 H 0.2695 0.0763 0.2474 0.185 Uiso 0.475(4) 1 calc R U P A 1
C36 C 0.2857(5) 0.1017(6) 0.1328(8) 0.154(2) Uani 0.475(4) 1 d G . P A 1
H36 H 0.3408 0.0885 0.1483 0.185 Uiso 0.475(4) 1 calc R U P A 1
C37 C 0.2474(7) 0.1282(6) 0.0512(7) 0.154(2) Uani 0.475(4) 1 d G . P A 1
H37 H 0.2764 0.1331 0.0110 0.185 Uiso 0.475(4) 1 calc R U P A 1
C40 C 0.1668(7) 0.1475(6) 0.0285(6) 0.154(2) Uani 0.475(4) 1 d G . P A 1
H40 H 0.1407 0.1656 -0.0273 0.185 Uiso 0.475(4) 1 calc R U P A 1
C35A C 0.0644(5) 0.0730(5) -0.0212(5) 0.154(2) Uani 0.525(4) 1 d G . P A 2
H35A H 0.0362 0.0533 -0.0758 0.185 Uiso 0.525(4) 1 calc R U P A 2
C36A C 0.1341(6) 0.1209(5) -0.0093(6) 0.154(2) Uani 0.525(4) 1 d G . P A 2
H36A H 0.1536 0.1340 -0.0559 0.185 Uiso 0.525(4) 1 calc R U P A 2
C37A C 0.1754(5) 0.1496(5) 0.0706(7) 0.154(2) Uani 0.525(4) 1 d G . P A 2
H37A H 0.2230 0.1824 0.0787 0.185 Uiso 0.525(4) 1 calc R U P A 2
C38A C 0.1469(6) 0.1304(6) 0.1387(5) 0.154(2) Uani 0.525(4) 1 d G . P A 2
H38A H 0.1751 0.1501 0.1933 0.185 Uiso 0.525(4) 1 calc R U P A 2
C39A C 0.0771(6) 0.0825(5) 0.1268(5) 0.154(2) Uani 0.525(4) 1 d G . P A 2
H39A H 0.0577 0.0694 0.1734 0.185 Uiso 0.525(4) 1 calc R U P A 2
C40A C 0.0359(5) 0.0538(4) 0.0469(6) 0.154(2) Uani 0.525(4) 1 d G . P A 2
H40A H -0.0118 0.0211 0.0388 0.185 Uiso 0.525(4) 1 calc R U P A 2
Sb1 Sb 0.30650(2) 0.62939(2) 0.15622(2) 0.02451(5) Uani 1 1 d . . . . .
Cl1 Cl 0.38064(3) 0.61903(4) 0.05846(4) 0.03636(13) Uani 1 1 d . . . . .
Cl2 Cl 0.43851(4) 0.65270(5) 0.26482(4) 0.05057(17) Uani 1 1 d . . . . .
S1 S 0.08058(4) 0.62291(4) 0.21035(4) 0.03953(14) Uani 1 1 d . . . . .
O1 O 0.15234(12) 0.65163(16) 0.19395(15) 0.0580(6) Uani 1 1 d . . . . .
O2 O 0.08590(18) 0.6143(2) 0.29691(16) 0.0793(8) Uani 1 1 d . . . . .
O3 O 0.04162(14) 0.55285(16) 0.15657(18) 0.0751(8) Uani 1 1 d . . . . .
C34 C 0.0152(2) 0.7162(2) 0.1760(2) 0.0584(8) Uani 1 1 d . . . . .
F1 F 0.00339(16) 0.73151(16) 0.09539(14) 0.0858(7) Uani 1 1 d . . . . .
F2 F 0.04220(16) 0.78788(15) 0.22000(17) 0.0961(8) Uani 1 1 d . . . . .
F3 F -0.05681(13) 0.7013(2) 0.18411(19) 0.1018(9) Uani 1 1 d . . . . .
N1 N 0.19794(10) 0.65039(12) 0.03904(10) 0.0240(3) Uani 1 1 d . . . . .
N2 N 0.29004(10) 0.77736(12) 0.12549(11) 0.0258(3) Uani 1 1 d . . . . .
N3 N 0.25004(10) 0.48977(12) 0.08450(11) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.15119(11) 0.58277(14) 0.00339(12) 0.0253(4) Uani 1 1 d . . . . .
C2 C 0.07924(12) 0.59764(16) -0.05754(13) 0.0304(4) Uani 1 1 d . . . . .
H2 H 0.0461 0.5496 -0.0823 0.036 Uiso 1 1 calc R U . . .
C3 C 0.05719(13) 0.68335(17) -0.08109(14) 0.0338(5) Uani 1 1 d . . . . .
H3 H 0.0092 0.6947 -0.1236 0.041 Uiso 1 1 calc R U . . .
C4 C 0.10501(13) 0.75288(16) -0.04285(13) 0.0307(4) Uani 1 1 d . . . . .
H4 H 0.0902 0.8122 -0.0581 0.037 Uiso 1 1 calc R U . . .
C5 C 0.17534(12) 0.73350(14) 0.01854(12) 0.0254(4) Uani 1 1 d . . . . .
C6 C 0.22840(12) 0.80297(14) 0.06768(13) 0.0276(4) Uani 1 1 d . . . . .
C7 C 0.18051(12) 0.49303(15) 0.03298(13) 0.0283(4) Uani 1 1 d . . . . .
C8 C 0.20516(15) 0.89688(17) 0.04912(17) 0.0407(5) Uani 1 1 d . . . . .
H8A H 0.2462 0.9353 0.0841 0.061 Uiso 1 1 calc R U . . .
H8B H 0.1546 0.9080 0.0614 0.061 Uiso 1 1 calc R U . . .
H8C H 0.1993 0.9091 -0.0103 0.061 Uiso 1 1 calc R U . . .
C9 C 0.12791(16) 0.41585(18) 0.0028(2) 0.0482(7) Uani 1 1 d . . . . .
H9A H 0.1559 0.3615 0.0260 0.072 Uiso 1 1 calc R U . . .
H9B H 0.1133 0.4136 -0.0587 0.072 Uiso 1 1 calc R U . . .
H9C H 0.0799 0.4216 0.0213 0.072 Uiso 1 1 calc R U . . .
C10 C 0.34329(13) 0.84048(15) 0.17906(13) 0.0289(4) Uani 1 1 d . . . . .
C11 C 0.33251(15) 0.85847(17) 0.25783(15) 0.0379(5) Uani 1 1 d . . . . .
C12 C 0.38657(17) 0.9156(2) 0.31024(17) 0.0480(7) Uani 1 1 d . . . . .
H12 H 0.3816 0.9283 0.3646 0.058 Uiso 1 1 calc R U . . .
C13 C 0.44688(17) 0.9539(2) 0.28493(18) 0.0501(7) Uani 1 1 d . . . . .
H13 H 0.4829 0.9929 0.3217 0.060 Uiso 1 1 calc R U . . .
C14 C 0.45544(15) 0.93612(19) 0.20648(17) 0.0426(6) Uani 1 1 d . . . . .
H14 H 0.4970 0.9637 0.1896 0.051 Uiso 1 1 calc R U . . .
C15 C 0.40432(14) 0.87838(15) 0.15153(15) 0.0326(5) Uani 1 1 d . . . . .
C16 C 0.26385(17) 0.8207(2) 0.28571(17) 0.0494(7) Uani 1 1 d . . . . .
H16 H 0.2291 0.7874 0.2371 0.059 Uiso 1 1 calc R U . . .
C17 C 0.41537(15) 0.86106(18) 0.06531(16) 0.0396(5) Uani 1 1 d . . . . .
H17 H 0.3749 0.8166 0.0360 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2915(2) 0.7560(3) 0.3587(2) 0.0682(10) Uani 1 1 d . . . . .
H18A H 0.3226 0.7088 0.3429 0.102 Uiso 1 1 calc R U . . .
H18B H 0.2453 0.7305 0.3719 0.102 Uiso 1 1 calc R U . . .
H18C H 0.3244 0.7872 0.4080 0.102 Uiso 1 1 calc R U . . .
C19 C 0.2139(2) 0.8944(3) 0.3074(3) 0.0773(12) Uani 1 1 d . . . . .
H19A H 0.2457 0.9269 0.3565 0.116 Uiso 1 1 calc R U . . .
H19B H 0.1674 0.8688 0.3202 0.116 Uiso 1 1 calc R U . . .
H19C H 0.1965 0.9347 0.2596 0.116 Uiso 1 1 calc R U . . .
C20 C 0.40185(19) 0.9455(2) 0.01249(19) 0.0579(8) Uani 1 1 d . . . . .
H20A H 0.3474 0.9662 0.0044 0.087 Uiso 1 1 calc R U . . .
H20B H 0.4104 0.9333 -0.0423 0.087 Uiso 1 1 calc R U . . .
H20C H 0.4391 0.9911 0.0416 0.087 Uiso 1 1 calc R U . . .
C21 C 0.49713(17) 0.8240(2) 0.07112(19) 0.0507(7) Uani 1 1 d . . . . .
H21A H 0.5377 0.8675 0.0978 0.076 Uiso 1 1 calc R U . . .
H21B H 0.5009 0.8108 0.0146 0.076 Uiso 1 1 calc R U . . .
H21C H 0.5055 0.7698 0.1047 0.076 Uiso 1 1 calc R U . . .
C22 C 0.28834(12) 0.40950(15) 0.12049(14) 0.0300(4) Uani 1 1 d . . . . .
C23 C 0.33810(16) 0.36553(17) 0.08061(17) 0.0385(5) Uani 1 1 d . . . . .
C24 C 0.38244(19) 0.2950(2) 0.1230(2) 0.0548(8) Uani 1 1 d . . . . .
H24 H 0.4167 0.2640 0.0978 0.066 Uiso 1 1 calc R U . . .
C25 C 0.3775(2) 0.2694(2) 0.2011(2) 0.0623(9) Uani 1 1 d . . . . .
H25 H 0.4092 0.2219 0.2295 0.075 Uiso 1 1 calc R U . . .
C26 C 0.32708(17) 0.3121(2) 0.23800(18) 0.0487(7) Uani 1 1 d . . . . .
H26 H 0.3234 0.2926 0.2912 0.058 Uiso 1 1 calc R U . . .
C27 C 0.28135(14) 0.38316(16) 0.19911(15) 0.0344(5) Uani 1 1 d . . . . .
C28 C 0.34206(17) 0.39089(19) -0.00661(16) 0.0439(6) Uani 1 1 d . . . . .
H28 H 0.3138 0.4484 -0.0220 0.053 Uiso 1 1 calc R U . . .
C29 C 0.22519(14) 0.42780(17) 0.24085(15) 0.0365(5) Uani 1 1 d . . . . .
H29 H 0.1994 0.4780 0.2042 0.044 Uiso 1 1 calc R U . . .
C30 C 0.4277(2) 0.4026(2) -0.0101(2) 0.0574(8) Uani 1 1 d . . . . .
H30A H 0.4528 0.4510 0.0271 0.086 Uiso 1 1 calc R U . . .
H30B H 0.4278 0.4163 -0.0678 0.086 Uiso 1 1 calc R U . . .
H30C H 0.4574 0.3479 0.0080 0.086 Uiso 1 1 calc R U . . .
C31 C 0.2992(2) 0.3214(3) -0.0705(2) 0.0705(10) Uani 1 1 d . . . . .
H31A H 0.3260 0.2644 -0.0567 0.106 Uiso 1 1 calc R U . . .
H31B H 0.2999 0.3394 -0.1270 0.106 Uiso 1 1 calc R U . . .
H31C H 0.2441 0.3160 -0.0687 0.106 Uiso 1 1 calc R U . . .
C32 C 0.15969(19) 0.3642(2) 0.2477(2) 0.0551(8) Uani 1 1 d . . . . .
H32A H 0.1330 0.3403 0.1920 0.083 Uiso 1 1 calc R U . . .
H32B H 0.1211 0.3958 0.2696 0.083 Uiso 1 1 calc R U . . .
H32C H 0.1830 0.3158 0.2858 0.083 Uiso 1 1 calc R U . . .
C33 C 0.2686(2) 0.4656(2) 0.32672(17) 0.0540(7) Uani 1 1 d . . . . .
H33A H 0.2924 0.4174 0.3649 0.081 Uiso 1 1 calc R U . . .
H33B H 0.2309 0.4978 0.3495 0.081 Uiso 1 1 calc R U . . .
H33C H 0.3104 0.5059 0.3210 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C35 C38 1.3900 . ?
C35 C40 1.3900 . ?
C35 H35 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C36 1.3900 . ?
C39 H39 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C40 1.3900 . ?
C37 H37 0.9500 . ?
C40 H40 0.9500 . ?
C35A C36A 1.3900 . ?
C35A C40A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
Sb1 N2 2.3002(18) . ?
Sb1 N1 2.3294(17) . ?
Sb1 Cl1 2.3560(6) . ?
Sb1 N3 2.4925(18) . ?
Sb1 Cl2 2.5281(6) . ?
S1 O2 1.419(2) . ?
S1 O1 1.431(2) . ?
S1 O3 1.431(2) . ?
S1 C34 1.808(4) . ?
C34 F1 1.316(4) . ?
C34 F2 1.320(4) . ?
C34 F3 1.329(4) . ?
N1 C5 1.336(3) . ?
N1 C1 1.342(3) . ?
N2 C6 1.287(3) . ?
N2 C10 1.453(3) . ?
N3 C7 1.279(3) . ?
N3 C22 1.436(3) . ?
C1 C2 1.396(3) . ?
C1 C7 1.488(3) . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.488(3) . ?
C6 C8 1.489(3) . ?
C7 C9 1.487(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.400(3) . ?
C10 C15 1.402(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.521(3) . ?
C12 C13 1.375(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 C17 1.520(3) . ?
C16 C19 1.524(5) . ?
C16 C18 1.527(5) . ?
C16 H16 1.0000 . ?
C17 C21 1.520(4) . ?
C17 C20 1.532(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.403(3) . ?
C22 C23 1.405(3) . ?
C23 C24 1.391(4) . ?
C23 C28 1.519(4) . ?
C24 C25 1.378(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C29 1.516(3) . ?
C28 C31 1.533(5) . ?
C28 C30 1.533(4) . ?
C28 H28 1.0000 . ?
C29 C33 1.526(4) . ?
C29 C32 1.530(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C38 C35 C40 120.0 . . ?
C38 C35 H35 120.0 . . ?
C40 C35 H35 120.0 . . ?
C39 C38 C35 120.0 . . ?
C39 C38 H38 120.0 . . ?
C35 C38 H38 120.0 . . ?
C38 C39 C36 120.0 . . ?
C38 C39 H39 120.0 . . ?
C36 C39 H39 120.0 . . ?
C37 C36 C39 120.0 . . ?
C37 C36 H36 120.0 . . ?
C39 C36 H36 120.0 . . ?
C36 C37 C40 120.0 . . ?
C36 C37 H37 120.0 . . ?
C40 C37 H37 120.0 . . ?
C37 C40 C35 120.0 . . ?
C37 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C36A C35A C40A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C40A C35A H35A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A C35A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C35A C40A H40A 120.0 . . ?
N2 Sb1 N1 70.10(6) . . ?
N2 Sb1 Cl1 88.37(4) . . ?
N1 Sb1 Cl1 85.16(4) . . ?
N2 Sb1 N3 135.55(6) . . ?
N1 Sb1 N3 66.15(6) . . ?
Cl1 Sb1 N3 80.64(4) . . ?
N2 Sb1 Cl2 93.12(5) . . ?
N1 Sb1 Cl2 161.10(5) . . ?
Cl1 Sb1 Cl2 85.74(2) . . ?
N3 Sb1 Cl2 128.34(4) . . ?
O2 S1 O1 114.29(17) . . ?
O2 S1 O3 116.49(19) . . ?
O1 S1 O3 113.51(16) . . ?
O2 S1 C34 104.19(16) . . ?
O1 S1 C34 102.57(16) . . ?
O3 S1 C34 103.55(15) . . ?
F1 C34 F2 110.2(3) . . ?
F1 C34 F3 104.5(3) . . ?
F2 C34 F3 106.7(3) . . ?
F1 C34 S1 111.2(2) . . ?
F2 C34 S1 111.9(2) . . ?
F3 C34 S1 112.0(3) . . ?
C5 N1 C1 120.48(17) . . ?
C5 N1 Sb1 117.12(13) . . ?
C1 N1 Sb1 121.24(14) . . ?
C6 N2 C10 121.22(19) . . ?
C6 N2 Sb1 119.07(14) . . ?
C10 N2 Sb1 119.17(13) . . ?
C7 N3 C22 123.89(19) . . ?
C7 N3 Sb1 117.56(15) . . ?
C22 N3 Sb1 116.36(13) . . ?
N1 C1 C2 120.8(2) . . ?
N1 C1 C7 116.17(17) . . ?
C2 C1 C7 123.01(19) . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.2(2) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 121.57(19) . . ?
N1 C5 C6 115.64(17) . . ?
C4 C5 C6 122.7(2) . . ?
N2 C6 C5 117.40(19) . . ?
N2 C6 C8 124.5(2) . . ?
C5 C6 C8 118.06(19) . . ?
N3 C7 C9 125.5(2) . . ?
N3 C7 C1 115.60(19) . . ?
C9 C7 C1 118.93(19) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 122.9(2) . . ?
C11 C10 N2 117.79(19) . . ?
C15 C10 N2 119.32(19) . . ?
C12 C11 C10 117.1(2) . . ?
C12 C11 C16 120.2(2) . . ?
C10 C11 C16 122.6(2) . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 117.1(2) . . ?
C14 C15 C17 119.6(2) . . ?
C10 C15 C17 123.3(2) . . ?
C11 C16 C19 110.9(3) . . ?
C11 C16 C18 112.4(3) . . ?
C19 C16 C18 111.0(3) . . ?
C11 C16 H16 107.5 . . ?
C19 C16 H16 107.5 . . ?
C18 C16 H16 107.5 . . ?
C21 C17 C15 112.0(2) . . ?
C21 C17 C20 109.6(2) . . ?
C15 C17 C20 110.7(2) . . ?
C21 C17 H17 108.1 . . ?
C15 C17 H17 108.1 . . ?
C20 C17 H17 108.1 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 122.2(2) . . ?
C27 C22 N3 118.3(2) . . ?
C23 C22 N3 119.1(2) . . ?
C24 C23 C22 117.4(2) . . ?
C24 C23 C28 120.5(2) . . ?
C22 C23 C28 122.1(2) . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 121.3(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 117.5(2) . . ?
C26 C27 C29 120.0(2) . . ?
C22 C27 C29 122.5(2) . . ?
C23 C28 C31 109.8(3) . . ?
C23 C28 C30 112.1(2) . . ?
C31 C28 C30 110.4(3) . . ?
C23 C28 H28 108.1 . . ?
C31 C28 H28 108.1 . . ?
C30 C28 H28 108.1 . . ?
C27 C29 C33 112.1(2) . . ?
C27 C29 C32 110.7(2) . . ?
C33 C29 C32 110.8(2) . . ?
C27 C29 H29 107.7 . . ?
C33 C29 H29 107.7 . . ?
C32 C29 H29 107.7 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
C40 C35 C38 C39 0.0 . . . . ?
C35 C38 C39 C36 0.0 . . . . ?
C38 C39 C36 C37 0.0 . . . . ?
C39 C36 C37 C40 0.0 . . . . ?
C36 C37 C40 C35 0.0 . . . . ?
C38 C35 C40 C37 0.0 . . . . ?
C40A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C35A 0.0 . . . . ?
C36A C35A C40A C39A 0.0 . . . . ?
O2 S1 C34 F1 -178.9(3) . . . . ?
O1 S1 C34 F1 61.7(3) . . . . ?
O3 S1 C34 F1 -56.6(3) . . . . ?
O2 S1 C34 F2 57.3(3) . . . . ?
O1 S1 C34 F2 -62.1(3) . . . . ?
O3 S1 C34 F2 179.6(3) . . . . ?
O2 S1 C34 F3 -62.3(3) . . . . ?
O1 S1 C34 F3 178.3(2) . . . . ?
O3 S1 C34 F3 59.9(3) . . . . ?
C5 N1 C1 C2 1.9(3) . . . . ?
Sb1 N1 C1 C2 169.25(15) . . . . ?
C5 N1 C1 C7 -177.76(18) . . . . ?
Sb1 N1 C1 C7 -10.4(2) . . . . ?
N1 C1 C2 C3 0.5(3) . . . . ?
C7 C1 C2 C3 -179.8(2) . . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C1 N1 C5 C4 -3.1(3) . . . . ?
Sb1 N1 C5 C4 -170.96(15) . . . . ?
C1 N1 C5 C6 174.61(17) . . . . ?
Sb1 N1 C5 C6 6.8(2) . . . . ?
C3 C4 C5 N1 1.8(3) . . . . ?
C3 C4 C5 C6 -175.8(2) . . . . ?
C10 N2 C6 C5 -177.26(17) . . . . ?
Sb1 N2 C6 C5 -5.8(2) . . . . ?
C10 N2 C6 C8 0.2(3) . . . . ?
Sb1 N2 C6 C8 171.74(18) . . . . ?
N1 C5 C6 N2 -0.8(3) . . . . ?
C4 C5 C6 N2 176.90(19) . . . . ?
N1 C5 C6 C8 -178.46(19) . . . . ?
C4 C5 C6 C8 -0.8(3) . . . . ?
C22 N3 C7 C9 0.8(4) . . . . ?
Sb1 N3 C7 C9 -161.8(2) . . . . ?
C22 N3 C7 C1 179.55(18) . . . . ?
Sb1 N3 C7 C1 17.0(2) . . . . ?
N1 C1 C7 N3 -5.2(3) . . . . ?
C2 C1 C7 N3 175.1(2) . . . . ?
N1 C1 C7 C9 173.6(2) . . . . ?
C2 C1 C7 C9 -6.0(3) . . . . ?
C6 N2 C10 C11 96.7(3) . . . . ?
Sb1 N2 C10 C11 -74.8(2) . . . . ?
C6 N2 C10 C15 -85.4(3) . . . . ?
Sb1 N2 C10 C15 103.2(2) . . . . ?
C15 C10 C11 C12 -1.1(4) . . . . ?
N2 C10 C11 C12 176.7(2) . . . . ?
C15 C10 C11 C16 176.9(3) . . . . ?
N2 C10 C11 C16 -5.2(4) . . . . ?
C10 C11 C12 C13 1.3(5) . . . . ?
C16 C11 C12 C13 -176.8(3) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C13 C14 C15 C10 1.0(4) . . . . ?
C13 C14 C15 C17 179.5(3) . . . . ?
C11 C10 C15 C14 0.0(4) . . . . ?
N2 C10 C15 C14 -177.8(2) . . . . ?
C11 C10 C15 C17 -178.5(2) . . . . ?
N2 C10 C15 C17 3.7(4) . . . . ?
C12 C11 C16 C19 56.6(4) . . . . ?
C10 C11 C16 C19 -121.4(3) . . . . ?
C12 C11 C16 C18 -68.3(4) . . . . ?
C10 C11 C16 C18 113.7(3) . . . . ?
C14 C15 C17 C21 58.8(3) . . . . ?
C10 C15 C17 C21 -122.7(3) . . . . ?
C14 C15 C17 C20 -63.8(3) . . . . ?
C10 C15 C17 C20 114.6(3) . . . . ?
C7 N3 C22 C27 -93.9(3) . . . . ?
Sb1 N3 C22 C27 68.8(2) . . . . ?
C7 N3 C22 C23 92.8(3) . . . . ?
Sb1 N3 C22 C23 -104.4(2) . . . . ?
C27 C22 C23 C24 -1.5(4) . . . . ?
N3 C22 C23 C24 171.5(2) . . . . ?
C27 C22 C23 C28 176.5(2) . . . . ?
N3 C22 C23 C28 -10.6(4) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C28 C23 C24 C25 -177.9(3) . . . . ?
C23 C24 C25 C26 1.4(6) . . . . ?
C24 C25 C26 C27 -1.6(6) . . . . ?
C25 C26 C27 C22 0.3(4) . . . . ?
C25 C26 C27 C29 178.9(3) . . . . ?
C23 C22 C27 C26 1.3(4) . . . . ?
N3 C22 C27 C26 -171.7(2) . . . . ?
C23 C22 C27 C29 -177.3(2) . . . . ?
N3 C22 C27 C29 9.7(3) . . . . ?
C24 C23 C28 C31 71.7(4) . . . . ?
C22 C23 C28 C31 -106.1(3) . . . . ?
C24 C23 C28 C30 -51.4(4) . . . . ?
C22 C23 C28 C30 130.7(3) . . . . ?
C26 C27 C29 C33 60.0(3) . . . . ?
C22 C27 C29 C33 -121.5(3) . . . . ?
C26 C27 C29 C32 -64.3(3) . . . . ?
C22 C27 C29 C32 114.2(3) . . . . ?

_refine_diff_density_max         1.151
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-3


_exptl_crystal_recrystallization_method 'Vapor Diffusion benzene/toluene'
_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_2Ph
_database_code_depnum_ccdc_archive 'CCDC 2091550'
loop_
_audit_author_name
_audit_author_address
'John R. Tidwell'
;Baylor University
United States of America
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        2Ph
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H47 Cl2 N3 Sb, C F3 O3 S'
_chemical_formula_sum            'C44 H47 Cl2 F3 N3 O3 S Sb'
_chemical_formula_weight         947.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.4978(2)
_cell_length_b                   17.5189(4)
_cell_length_c                   26.3589(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4385.88(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9375
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.355
_exptl_crystal_size_min          0.302
_exptl_absorpt_coefficient_mu    0.853
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_process_details   SADabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137505
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.450
_diffrn_reflns_theta_max         32.025
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             15183
_reflns_number_gt                14599
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.996

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+3.8943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'DIRECT METHODS'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 6303 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.004(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15183
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT430_CDM466JT            
;
PROBLEM: Short Inter D...A Contact  N1       ..O3A      .       2.77 Ang.  
RESPONSE: Approximately twenty-five percent of the time, one disordered triflate is pointing toward the pyridine nitrogen; however, the pyridine nitrogen is bound to antimony therefor no hydrogen bond can exist on nitrogen.
;
# end Validation Reply Form

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
C44A C 0.625(3) 0.299(2) 0.8764(14) 0.0272(13) Uani 0.252(5) 1 d . . P A 2
F1A F 0.541(8) 0.3516(18) 0.870(2) 0.061(2) Uani 0.252(5) 1 d . . P A 2
F2A F 0.633(2) 0.2791(11) 0.8177(7) 0.0431(11) Uani 0.252(5) 1 d . . P A 2
F3A F 0.5355(14) 0.2416(10) 0.8902(6) 0.0430(10) Uani 0.252(5) 1 d . . P A 2
S1A S 0.7741(7) 0.3137(4) 0.8985(3) 0.0307(4) Uani 0.252(5) 1 d . . P A 2
O1A O 0.723(3) 0.3144(16) 0.9500(11) 0.0301(11) Uani 0.252(5) 1 d . . P A 2
O2A O 0.8592(19) 0.2510(11) 0.8844(7) 0.0539(14) Uani 0.252(5) 1 d . . P A 2
O3A O 0.808(2) 0.3827(17) 0.8773(6) 0.072(2) Uani 0.252(5) 1 d . . P A 2
C44 C 0.5967(8) 0.2917(5) 0.8709(4) 0.0272(13) Uani 0.748(5) 1 d . . P A 1
F1 F 0.556(2) 0.3675(4) 0.8669(6) 0.061(2) Uani 0.748(5) 1 d . . P A 1
F2 F 0.5976(6) 0.2595(3) 0.82780(19) 0.0431(11) Uani 0.748(5) 1 d . . P A 1
F3 F 0.5014(4) 0.2602(3) 0.9026(2) 0.0430(10) Uani 0.748(5) 1 d . . P A 1
S1 S 0.77272(18) 0.28654(15) 0.90299(7) 0.0307(4) Uani 0.748(5) 1 d . . P A 1
O1 O 0.7559(7) 0.3247(4) 0.9515(3) 0.0301(11) Uani 0.748(5) 1 d . . P A 1
O2 O 0.7946(6) 0.2049(3) 0.9067(2) 0.0539(14) Uani 0.748(5) 1 d . . P A 1
O3 O 0.8629(7) 0.3242(6) 0.8674(2) 0.072(2) Uani 0.748(5) 1 d . . P A 1
C1 C 1.1268(3) 0.39092(18) 0.89351(12) 0.0184(5) Uani 1 1 d . . . . .
C2 C 1.1942(4) 0.3250(2) 0.91000(12) 0.0215(6) Uani 1 1 d . . . . .
H2 H 1.2490 0.2955 0.8871 0.026 Uiso 1 1 calc R U . . .
C3 C 1.1803(4) 0.3028(2) 0.96062(14) 0.0244(7) Uani 1 1 d . . . . .
H3 H 1.2278 0.2587 0.9728 0.029 Uiso 1 1 calc R U . . .
C4 C 1.0964(4) 0.3457(2) 0.99291(12) 0.0233(7) Uani 1 1 d . . . . .
H4 H 1.0835 0.3308 1.0272 0.028 Uiso 1 1 calc R U . . .
C5 C 1.0315(4) 0.41094(19) 0.97414(12) 0.0183(5) Uani 1 1 d . . . . .
C6 C 0.9320(4) 0.45755(19) 1.00451(11) 0.0203(5) Uani 1 1 d . . . . .
C7 C 1.1348(4) 0.41835(19) 0.84034(12) 0.0183(5) Uani 1 1 d . . . . .
C8 C 0.9040(4) 0.4334(2) 1.05766(12) 0.0220(7) Uani 1 1 d . . . . .
C9 C 1.0082(5) 0.4423(2) 1.09407(15) 0.0321(8) Uani 1 1 d . . . . .
H9 H 1.0964 0.4642 1.0853 0.039 Uiso 1 1 calc R U . . .
C10 C 0.9821(7) 0.4189(3) 1.14369(16) 0.0426(11) Uani 1 1 d . . . . .
H10 H 1.0526 0.4254 1.1689 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8554(6) 0.3867(3) 1.15638(16) 0.0384(10) Uani 1 1 d . . . . .
H11 H 0.8378 0.3715 1.1904 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7530(5) 0.3762(2) 1.11956(17) 0.0349(9) Uani 1 1 d . . . . .
H12 H 0.6666 0.3523 1.1283 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7758(5) 0.4004(2) 1.07009(15) 0.0278(7) Uani 1 1 d . . . . .
H13 H 0.7045 0.3945 1.0451 0.033 Uiso 1 1 calc R U . . .
C14 C 1.1915(4) 0.3656(2) 0.80115(13) 0.0238(6) Uani 1 1 d . . . . .
C15 C 1.3100(5) 0.3862(3) 0.77312(16) 0.0353(9) Uani 1 1 d . . . . .
H15 H 1.3565 0.4332 0.7796 0.042 Uiso 1 1 calc R U . . .
C16 C 1.3599(7) 0.3371(4) 0.73544(19) 0.0524(15) Uani 1 1 d . . . . .
H16 H 1.4418 0.3501 0.7167 0.063 Uiso 1 1 calc R U . . .
C17 C 1.2899(8) 0.2695(4) 0.72543(19) 0.0551(17) Uani 1 1 d . . . . .
H17 H 1.3225 0.2368 0.6992 0.066 Uiso 1 1 calc R U . . .
C18 C 1.1730(7) 0.2493(3) 0.7534(2) 0.0488(13) Uani 1 1 d . . . . .
H18 H 1.1256 0.2028 0.7462 0.059 Uiso 1 1 calc R U . . .
C19 C 1.1239(6) 0.2961(2) 0.79193(17) 0.0347(9) Uani 1 1 d . . . . .
H19 H 1.0452 0.2811 0.8118 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7697(4) 0.5617(2) 1.01139(13) 0.0237(6) Uani 1 1 d . . . . .
C21 C 0.6265(5) 0.5497(2) 1.00285(15) 0.0294(7) Uani 1 1 d . . . . .
C22 C 0.5308(6) 0.5945(3) 1.0305(2) 0.0436(11) Uani 1 1 d . . . . .
H22 H 0.4327 0.5876 1.0253 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5763(7) 0.6480(3) 1.0649(2) 0.0482(12) Uani 1 1 d . . . . .
H23 H 0.5100 0.6766 1.0841 0.058 Uiso 1 1 calc R U . . .
C24 C 0.7177(7) 0.6600(3) 1.07147(19) 0.0454(12) Uani 1 1 d . . . . .
H24 H 0.7476 0.6982 1.0946 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8197(5) 0.6179(2) 1.04529(15) 0.0317(8) Uani 1 1 d . . . . .
C26 C 0.5720(5) 0.4929(3) 0.96479(17) 0.0349(8) Uani 1 1 d . . . . .
H26 H 0.6518 0.4589 0.9546 0.042 Uiso 1 1 calc R U . . .
C27 C 0.9737(6) 0.6376(3) 1.05237(18) 0.0380(10) Uani 1 1 d . . . . .
H27 H 1.0320 0.5982 1.0348 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5191(6) 0.5344(4) 0.9172(2) 0.0509(12) Uani 1 1 d . . . . .
H28A H 0.4416 0.5686 0.9264 0.076 Uiso 1 1 calc R U . . .
H28B H 0.4858 0.4969 0.8924 0.076 Uiso 1 1 calc R U . . .
H28C H 0.5961 0.5642 0.9024 0.076 Uiso 1 1 calc R U . . .
C29 C 0.4529(5) 0.4423(4) 0.9859(3) 0.0527(14) Uani 1 1 d . . . . .
H29A H 0.4792 0.4235 1.0197 0.079 Uiso 1 1 calc R U . . .
H29B H 0.4377 0.3988 0.9632 0.079 Uiso 1 1 calc R U . . .
H29C H 0.3660 0.4722 0.9884 0.079 Uiso 1 1 calc R U . . .
C30 C 1.0147(8) 0.6391(4) 1.1087(2) 0.0575(16) Uani 1 1 d . . . . .
H30A H 0.9730 0.6841 1.1250 0.086 Uiso 1 1 calc R U . . .
H30B H 1.1175 0.6414 1.1118 0.086 Uiso 1 1 calc R U . . .
H30C H 0.9799 0.5928 1.1254 0.086 Uiso 1 1 calc R U . . .
C31 C 1.0052(8) 0.7154(3) 1.0288(2) 0.0563(15) Uani 1 1 d . . . . .
H31A H 0.9601 0.7188 0.9955 0.084 Uiso 1 1 calc R U . . .
H31B H 1.1072 0.7216 1.0250 0.084 Uiso 1 1 calc R U . . .
H31C H 0.9685 0.7558 1.0509 0.084 Uiso 1 1 calc R U . . .
C32 C 1.0886(4) 0.51792(19) 0.78109(13) 0.0224(6) Uani 1 1 d . . . . .
C33 C 1.1843(4) 0.5768(2) 0.77009(16) 0.0287(8) Uani 1 1 d . . . . .
C34 C 1.1795(5) 0.6090(3) 0.7215(2) 0.0422(11) Uani 1 1 d . . . . .
H34 H 1.2428 0.6491 0.7132 0.051 Uiso 1 1 calc R U . . .
C35 C 1.0857(6) 0.5840(4) 0.68564(19) 0.0515(14) Uani 1 1 d . . . . .
H35 H 1.0868 0.6055 0.6525 0.062 Uiso 1 1 calc R U . . .
C36 C 0.9892(5) 0.5275(4) 0.69768(18) 0.0460(13) Uani 1 1 d . . . . .
H36 H 0.9233 0.5114 0.6728 0.055 Uiso 1 1 calc R U . . .
C37 C 0.9870(5) 0.4936(3) 0.74580(15) 0.0292(8) Uani 1 1 d . . . . .
C38 C 1.2917(5) 0.6057(2) 0.80789(18) 0.0345(9) Uani 1 1 d . . . . .
H38 H 1.2874 0.5726 0.8388 0.041 Uiso 1 1 calc R U . . .
C39 C 0.8730(5) 0.4370(3) 0.75895(17) 0.0362(9) Uani 1 1 d . . . . .
H39 H 0.9021 0.4099 0.7907 0.043 Uiso 1 1 calc R U . . .
C40 C 1.2628(11) 0.6870(3) 0.8236(3) 0.075(3) Uani 1 1 d . . . . .
H40A H 1.2669 0.7202 0.7937 0.113 Uiso 1 1 calc R U . . .
H40B H 1.3337 0.7034 0.8483 0.113 Uiso 1 1 calc R U . . .
H40C H 1.1690 0.6903 0.8389 0.113 Uiso 1 1 calc R U . . .
C41 C 1.4413(6) 0.6016(4) 0.7861(2) 0.0481(12) Uani 1 1 d . . . . .
H41A H 1.4604 0.5496 0.7742 0.072 Uiso 1 1 calc R U . . .
H41B H 1.5093 0.6154 0.8125 0.072 Uiso 1 1 calc R U . . .
H41C H 1.4498 0.6373 0.7577 0.072 Uiso 1 1 calc R U . . .
C42 C 0.7346(5) 0.4792(4) 0.7700(2) 0.0480(13) Uani 1 1 d . . . . .
H42A H 0.7491 0.5152 0.7980 0.072 Uiso 1 1 calc R U . . .
H42B H 0.6618 0.4423 0.7795 0.072 Uiso 1 1 calc R U . . .
H42C H 0.7048 0.5072 0.7397 0.072 Uiso 1 1 calc R U . . .
C43 C 0.8502(10) 0.3769(5) 0.7180(3) 0.070(2) Uani 1 1 d . . . . .
H43A H 0.7987 0.3996 0.6895 0.105 Uiso 1 1 calc R U . . .
H43B H 0.7955 0.3344 0.7320 0.105 Uiso 1 1 calc R U . . .
H43C H 0.9415 0.3580 0.7061 0.105 Uiso 1 1 calc R U . . .
Cl1 Cl 0.81809(18) 0.67070(7) 0.90077(8) 0.0605(4) Uani 1 1 d . . . . .
Cl2 Cl 1.13161(12) 0.59883(6) 0.93025(4) 0.0340(2) Uani 1 1 d . . . . .
N1 N 1.0495(3) 0.43292(16) 0.92579(10) 0.0181(5) Uani 1 1 d . . . . .
N2 N 0.8713(3) 0.51563(16) 0.98338(11) 0.0193(5) Uani 1 1 d . . . . .
N3 N 1.0906(3) 0.48657(16) 0.83173(10) 0.0201(5) Uani 1 1 d . . . . .
Sb1 Sb 0.92578(3) 0.53910(2) 0.89939(2) 0.02339(6) 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
C44A F1A 1.24(7) . ?
C44A F3A 1.36(4) . ?
C44A S1A 1.56(3) . ?
C44A F2A 1.59(4) . ?
S1A O3A 1.37(2) . ?
S1A O2A 1.413(16) . ?
S1A O1A 1.44(3) . ?
C44 F2 1.269(10) . ?
C44 F3 1.349(11) . ?
C44 F1 1.387(14) . ?
C44 S1 1.875(7) . ?
S1 O3 1.431(5) . ?
S1 O2 1.449(6) . ?
S1 O1 1.452(8) . ?
C1 N1 1.343(4) . ?
C1 C2 1.390(4) . ?
C1 C7 1.484(4) . ?
C2 C3 1.396(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.342(4) . ?
C5 C6 1.483(5) . ?
C6 N2 1.295(4) . ?
C6 C8 1.487(4) . ?
C7 N3 1.287(4) . ?
C7 C14 1.486(5) . ?
C8 C9 1.387(5) . ?
C8 C13 1.388(6) . ?
C9 C10 1.393(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.394(6) . ?
C14 C19 1.398(6) . ?
C15 C16 1.396(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.394(6) . ?
C20 C25 1.412(5) . ?
C20 N2 1.459(5) . ?
C21 C22 1.404(6) . ?
C21 C26 1.506(6) . ?
C22 C23 1.375(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(7) . ?
C24 H24 0.9500 . ?
C25 C27 1.515(7) . ?
C26 C28 1.535(7) . ?
C26 C29 1.542(8) . ?
C26 H26 1.0000 . ?
C27 C31 1.527(8) . ?
C27 C30 1.537(7) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.406(5) . ?
C32 C37 1.407(6) . ?
C32 N3 1.444(4) . ?
C33 C34 1.400(6) . ?
C33 C38 1.513(7) . ?
C34 C35 1.370(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.401(6) . ?
C36 H36 0.9500 . ?
C37 C39 1.509(7) . ?
C38 C40 1.509(7) . ?
C38 C41 1.534(7) . ?
C38 H38 1.0000 . ?
C39 C43 1.523(8) . ?
C39 C42 1.537(8) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
Cl1 Sb1 2.5224(12) . ?
Cl2 Sb1 2.3619(11) . ?
N1 Sb1 2.308(3) . ?
N2 Sb1 2.310(3) . ?
N3 Sb1 2.545(3) . ?

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
F1A C44A F3A 101(4) . . ?
F1A C44A S1A 121(3) . . ?
F3A C44A S1A 126(3) . . ?
F1A C44A F2A 93(3) . . ?
F3A C44A F2A 97.6(19) . . ?
S1A C44A F2A 111(2) . . ?
O3A S1A O2A 116.4(15) . . ?
O3A S1A O1A 117.1(15) . . ?
O2A S1A O1A 116.5(16) . . ?
O3A S1A C44A 102.1(17) . . ?
O2A S1A C44A 107.0(17) . . ?
O1A S1A C44A 92.7(18) . . ?
F2 C44 F3 112.2(5) . . ?
F2 C44 F1 111.0(10) . . ?
F3 C44 F1 104.6(11) . . ?
F2 C44 S1 112.1(7) . . ?
F3 C44 S1 107.5(6) . . ?
F1 C44 S1 109.2(9) . . ?
O3 S1 O2 114.5(5) . . ?
O3 S1 O1 115.5(4) . . ?
O2 S1 O1 114.2(4) . . ?
O3 S1 C44 102.5(4) . . ?
O2 S1 C44 101.9(4) . . ?
O1 S1 C44 106.1(4) . . ?
N1 C1 C2 120.6(3) . . ?
N1 C1 C7 116.7(3) . . ?
C2 C1 C7 122.7(3) . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.2(3) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 122.9(3) . . ?
N2 C6 C5 118.9(3) . . ?
N2 C6 C8 123.3(3) . . ?
C5 C6 C8 117.7(3) . . ?
N3 C7 C1 116.8(3) . . ?
N3 C7 C14 124.9(3) . . ?
C1 C7 C14 118.3(3) . . ?
C9 C8 C13 120.6(3) . . ?
C9 C8 C6 119.5(3) . . ?
C13 C8 C6 119.8(3) . . ?
C8 C9 C10 119.3(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.0(4) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C19 120.2(4) . . ?
C15 C14 C7 120.1(4) . . ?
C19 C14 C7 119.7(4) . . ?
C14 C15 C16 119.5(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 119.2(5) . . ?
C18 C19 H19 120.4 . . ?
C14 C19 H19 120.4 . . ?
C21 C20 C25 122.4(4) . . ?
C21 C20 N2 118.7(3) . . ?
C25 C20 N2 118.9(4) . . ?
C20 C21 C22 117.6(4) . . ?
C20 C21 C26 122.9(4) . . ?
C22 C21 C26 119.5(4) . . ?
C23 C22 C21 121.3(5) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 122.4(5) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C20 116.5(5) . . ?
C24 C25 C27 119.2(4) . . ?
C20 C25 C27 124.2(4) . . ?
C21 C26 C28 110.1(4) . . ?
C21 C26 C29 113.1(4) . . ?
C28 C26 C29 109.1(5) . . ?
C21 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
C29 C26 H26 108.1 . . ?
C25 C27 C31 110.1(5) . . ?
C25 C27 C30 111.6(5) . . ?
C31 C27 C30 109.1(4) . . ?
C25 C27 H27 108.7 . . ?
C31 C27 H27 108.7 . . ?
C30 C27 H27 108.7 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 122.0(3) . . ?
C33 C32 N3 117.5(3) . . ?
C37 C32 N3 120.4(3) . . ?
C34 C33 C32 117.6(4) . . ?
C34 C33 C38 119.4(4) . . ?
C32 C33 C38 123.0(3) . . ?
C35 C34 C33 121.6(5) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 121.4(5) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C32 117.4(4) . . ?
C36 C37 C39 119.9(4) . . ?
C32 C37 C39 122.6(3) . . ?
C40 C38 C33 111.9(6) . . ?
C40 C38 C41 108.3(5) . . ?
C33 C38 C41 111.3(4) . . ?
C40 C38 H38 108.4 . . ?
C33 C38 H38 108.4 . . ?
C41 C38 H38 108.4 . . ?
C37 C39 C43 113.2(5) . . ?
C37 C39 C42 109.9(4) . . ?
C43 C39 C42 110.2(5) . . ?
C37 C39 H39 107.8 . . ?
C43 C39 H39 107.8 . . ?
C42 C39 H39 107.8 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C5 N1 C1 120.9(3) . . ?
C5 N1 Sb1 116.9(2) . . ?
C1 N1 Sb1 121.9(2) . . ?
C6 N2 C20 120.8(3) . . ?
C6 N2 Sb1 116.9(2) . . ?
C20 N2 Sb1 122.3(2) . . ?
C7 N3 C32 121.4(3) . . ?
C7 N3 Sb1 114.4(2) . . ?
C32 N3 Sb1 120.1(2) . . ?
N1 Sb1 N2 71.43(10) . . ?
N1 Sb1 Cl2 80.32(8) . . ?
N2 Sb1 Cl2 86.23(8) . . ?
N1 Sb1 Cl1 159.86(8) . . ?
N2 Sb1 Cl1 93.33(9) . . ?
Cl2 Sb1 Cl1 85.74(5) . . ?
N1 Sb1 N3 66.84(9) . . ?
N2 Sb1 N3 138.14(10) . . ?
Cl2 Sb1 N3 83.82(8) . . ?
Cl1 Sb1 N3 126.15(8) . . ?

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
F1A C44A S1A O3A -36(5) . . . . ?
F3A C44A S1A O3A -172(3) . . . . ?
F2A C44A S1A O3A 71(2) . . . . ?
F1A C44A S1A O2A -159(4) . . . . ?
F3A C44A S1A O2A 66(4) . . . . ?
F2A C44A S1A O2A -51(3) . . . . ?
F1A C44A S1A O1A 82(5) . . . . ?
F3A C44A S1A O1A -53(3) . . . . ?
F2A C44A S1A O1A -170(2) . . . . ?
F2 C44 S1 O3 58.9(8) . . . . ?
F3 C44 S1 O3 -177.5(6) . . . . ?
F1 C44 S1 O3 -64.5(11) . . . . ?
F2 C44 S1 O2 -59.8(7) . . . . ?
F3 C44 S1 O2 63.8(7) . . . . ?
F1 C44 S1 O2 176.8(10) . . . . ?
F2 C44 S1 O1 -179.6(6) . . . . ?
F3 C44 S1 O1 -55.9(7) . . . . ?
F1 C44 S1 O1 57.0(11) . . . . ?
N1 C1 C2 C3 0.2(5) . . . . ?
C7 C1 C2 C3 -179.4(3) . . . . ?
C1 C2 C3 C4 1.8(6) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C3 C4 C5 N1 -0.4(5) . . . . ?
C3 C4 C5 C6 175.6(3) . . . . ?
N1 C5 C6 N2 -0.8(5) . . . . ?
C4 C5 C6 N2 -177.0(3) . . . . ?
N1 C5 C6 C8 177.5(3) . . . . ?
C4 C5 C6 C8 1.3(5) . . . . ?
N1 C1 C7 N3 12.9(5) . . . . ?
C2 C1 C7 N3 -167.5(3) . . . . ?
N1 C1 C7 C14 -166.7(3) . . . . ?
C2 C1 C7 C14 12.9(5) . . . . ?
N2 C6 C8 C9 -110.6(4) . . . . ?
C5 C6 C8 C9 71.2(4) . . . . ?
N2 C6 C8 C13 71.1(5) . . . . ?
C5 C6 C8 C13 -107.1(4) . . . . ?
C13 C8 C9 C10 -1.0(6) . . . . ?
C6 C8 C9 C10 -179.3(4) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
C10 C11 C12 C13 -2.1(7) . . . . ?
C9 C8 C13 C12 -0.2(6) . . . . ?
C6 C8 C13 C12 178.2(3) . . . . ?
C11 C12 C13 C8 1.7(6) . . . . ?
N3 C7 C14 C15 59.9(5) . . . . ?
C1 C7 C14 C15 -120.6(4) . . . . ?
N3 C7 C14 C19 -119.0(4) . . . . ?
C1 C7 C14 C19 60.5(5) . . . . ?
C19 C14 C15 C16 0.6(6) . . . . ?
C7 C14 C15 C16 -178.2(4) . . . . ?
C14 C15 C16 C17 1.4(7) . . . . ?
C15 C16 C17 C18 -1.7(8) . . . . ?
C16 C17 C18 C19 -0.1(8) . . . . ?
C17 C18 C19 C14 2.1(7) . . . . ?
C15 C14 C19 C18 -2.4(6) . . . . ?
C7 C14 C19 C18 176.5(4) . . . . ?
C25 C20 C21 C22 -1.8(6) . . . . ?
N2 C20 C21 C22 179.6(4) . . . . ?
C25 C20 C21 C26 176.7(4) . . . . ?
N2 C20 C21 C26 -1.9(6) . . . . ?
C20 C21 C22 C23 -0.2(7) . . . . ?
C26 C21 C22 C23 -178.8(5) . . . . ?
C21 C22 C23 C24 2.0(8) . . . . ?
C22 C23 C24 C25 -1.9(8) . . . . ?
C23 C24 C25 C20 -0.1(7) . . . . ?
C23 C24 C25 C27 176.5(5) . . . . ?
C21 C20 C25 C24 1.9(6) . . . . ?
N2 C20 C25 C24 -179.5(4) . . . . ?
C21 C20 C25 C27 -174.4(4) . . . . ?
N2 C20 C25 C27 4.2(6) . . . . ?
C20 C21 C26 C28 -104.2(5) . . . . ?
C22 C21 C26 C28 74.3(6) . . . . ?
C20 C21 C26 C29 133.4(4) . . . . ?
C22 C21 C26 C29 -48.1(6) . . . . ?
C24 C25 C27 C31 -68.4(6) . . . . ?
C20 C25 C27 C31 107.9(5) . . . . ?
C24 C25 C27 C30 52.9(6) . . . . ?
C20 C25 C27 C30 -130.8(5) . . . . ?
C37 C32 C33 C34 -2.7(6) . . . . ?
N3 C32 C33 C34 -178.0(4) . . . . ?
C37 C32 C33 C38 178.1(4) . . . . ?
N3 C32 C33 C38 2.8(6) . . . . ?
C32 C33 C34 C35 -0.3(7) . . . . ?
C38 C33 C34 C35 178.9(5) . . . . ?
C33 C34 C35 C36 2.3(9) . . . . ?
C34 C35 C36 C37 -1.4(9) . . . . ?
C35 C36 C37 C32 -1.5(8) . . . . ?
C35 C36 C37 C39 175.0(5) . . . . ?
C33 C32 C37 C36 3.5(6) . . . . ?
N3 C32 C37 C36 178.7(4) . . . . ?
C33 C32 C37 C39 -172.8(4) . . . . ?
N3 C32 C37 C39 2.4(6) . . . . ?
C34 C33 C38 C40 66.9(6) . . . . ?
C32 C33 C38 C40 -114.0(5) . . . . ?
C34 C33 C38 C41 -54.5(6) . . . . ?
C32 C33 C38 C41 124.7(4) . . . . ?
C36 C37 C39 C43 47.1(7) . . . . ?
C32 C37 C39 C43 -136.7(5) . . . . ?
C36 C37 C39 C42 -76.6(6) . . . . ?
C32 C37 C39 C42 99.6(5) . . . . ?
C4 C5 N1 C1 2.4(5) . . . . ?
C6 C5 N1 C1 -173.8(3) . . . . ?
C4 C5 N1 Sb1 177.0(3) . . . . ?
C6 C5 N1 Sb1 0.8(4) . . . . ?
C2 C1 N1 C5 -2.3(5) . . . . ?
C7 C1 N1 C5 177.3(3) . . . . ?
C2 C1 N1 Sb1 -176.6(3) . . . . ?
C7 C1 N1 Sb1 3.0(4) . . . . ?
C5 C6 N2 C20 178.2(3) . . . . ?
C8 C6 N2 C20 0.1(5) . . . . ?
C5 C6 N2 Sb1 0.4(4) . . . . ?
C8 C6 N2 Sb1 -177.8(3) . . . . ?
C21 C20 N2 C6 -100.7(4) . . . . ?
C25 C20 N2 C6 80.7(4) . . . . ?
C21 C20 N2 Sb1 77.0(4) . . . . ?
C25 C20 N2 Sb1 -101.6(3) . . . . ?
C1 C7 N3 C32 -177.6(3) . . . . ?
C14 C7 N3 C32 1.9(5) . . . . ?
C1 C7 N3 Sb1 -20.3(4) . . . . ?
C14 C7 N3 Sb1 159.2(3) . . . . ?
C33 C32 N3 C7 -110.6(4) . . . . ?
C37 C32 N3 C7 73.9(5) . . . . ?
C33 C32 N3 Sb1 93.4(4) . . . . ?
C37 C32 N3 Sb1 -82.1(4) . . . . ?

_refine_diff_density_max         1.341
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.091

_shelxl_version_number           2013-3


_exptl_crystal_recrystallization_method 'Vapor Diffusion DCM/toluene'
_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_2H
_database_code_depnum_ccdc_archive 'CCDC 2091551'
loop_
_audit_author_name
_audit_author_address
'John R. Tidwell'
;Baylor University
United States of America
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        2H
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C31 H38 Cl2 N3 Sb, C31 H39 Cl2 N3 Sb, 2(C F3 O3 S), C8 H10'
_chemical_formula_sum            'C72 H87 Cl4 F6 N6 O6 S2 Sb2'
_chemical_formula_weight         1695.89

# start Validation Reply Form
_vrf_PLAT990_CDM468_JT           
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note  
RESPONSE: Severly disordered solvent did not affect main structure and would not solve by traditional methods. 
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.2985(8)
_cell_length_b                   28.7063(12)
_cell_length_c                   16.5024(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9615.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             3460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.563
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.336
_exptl_absorpt_coefficient_mu    0.770
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_process_details   SADabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            128896
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.353
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22915
_reflns_number_gt                19911
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0703P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'DIRECT METHODS'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.484(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         22915
_refine_ls_number_parameters     902
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version =  30118)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.007 -0.004 1345 299 ' '
2 0.750 -0.014 -0.029 1346 299 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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
C1 C 0.0778(3) 0.09216(19) 0.9610(3) 0.0311(11) Uani 1 1 d . . . . .
C2 C 0.0846(3) 0.0522(2) 1.0081(3) 0.0352(12) Uani 1 1 d . . . . .
H2 H 0.1032 0.0538 1.0608 0.042 Uiso 1 1 calc R U . . .
C3 C 0.0639(3) 0.0107(2) 0.9763(4) 0.0402(14) Uani 1 1 d . . . . .
H3 H 0.0677 -0.0170 1.0076 0.048 Uiso 1 1 calc R U . . .
C4 C 0.0375(3) 0.0087(2) 0.8993(4) 0.0370(13) Uani 1 1 d . . . . .
H4 H 0.0226 -0.0201 0.8775 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0332(3) 0.04893(18) 0.8547(3) 0.0287(11) Uani 1 1 d . . . . .
C6 C 0.0073(2) 0.05217(19) 0.7716(3) 0.0302(11) Uani 1 1 d . . . . .
H6 H -0.0075 0.0250 0.7443 0.036 Uiso 1 1 calc R U . . .
C7 C 0.0990(3) 0.13853(19) 0.9881(3) 0.0334(12) Uani 1 1 d . . . . .
H7 H 0.1191 0.1424 1.0397 0.040 Uiso 1 1 calc R U . . .
C8 C -0.0172(3) 0.09647(19) 0.6525(3) 0.0303(12) Uani 1 1 d . . . . .
C9 C 0.0284(3) 0.09078(17) 0.5913(3) 0.0311(11) Uani 1 1 d . . . . .
C10 C 0.0083(3) 0.1006(2) 0.5117(4) 0.0398(14) Uani 1 1 d . . . . .
H10 H 0.0386 0.0971 0.4682 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0540(3) 0.1151(2) 0.4967(4) 0.0444(16) Uani 1 1 d . . . . .
H11 H -0.0661 0.1239 0.4432 0.053 Uiso 1 1 calc R U . . .
C12 C -0.0998(3) 0.1173(2) 0.5574(4) 0.0458(15) Uani 1 1 d . . . . .
H12 H -0.1441 0.1248 0.5443 0.055 Uiso 1 1 calc R U . . .
C13 C -0.0827(3) 0.1086(2) 0.6399(4) 0.0389(13) Uani 1 1 d . . . . .
C14 C 0.0984(3) 0.0707(2) 0.6067(4) 0.0392(13) Uani 1 1 d . . . . .
H14 H 0.1080 0.0744 0.6658 0.047 Uiso 1 1 calc R U . . .
C15 C -0.1347(3) 0.1073(2) 0.7050(4) 0.0522(17) Uani 1 1 d . . . . .
H15 H -0.1120 0.1030 0.7582 0.063 Uiso 1 1 calc R U . . .
C16 C -0.1814(3) 0.0662(3) 0.6928(5) 0.0606(19) Uani 1 1 d . . . . .
H16A H -0.2133 0.0738 0.6502 0.091 Uiso 1 1 calc R U . . .
H16B H -0.2049 0.0599 0.7436 0.091 Uiso 1 1 calc R U . . .
H16C H -0.1561 0.0387 0.6769 0.091 Uiso 1 1 calc R U . . .
C17 C -0.1745(4) 0.1530(3) 0.7095(6) 0.064(2) Uani 1 1 d . . . . .
H17A H -0.1468 0.1777 0.7324 0.096 Uiso 1 1 calc R U . . .
H17B H -0.2132 0.1484 0.7441 0.096 Uiso 1 1 calc R U . . .
H17C H -0.1888 0.1620 0.6549 0.096 Uiso 1 1 calc R U . . .
C18 C 0.1516(3) 0.0966(3) 0.5608(5) 0.062(2) Uani 1 1 d . . . . .
H18A H 0.1946 0.0831 0.5736 0.093 Uiso 1 1 calc R U . . .
H18B H 0.1511 0.1295 0.5766 0.093 Uiso 1 1 calc R U . . .
H18C H 0.1434 0.0940 0.5025 0.093 Uiso 1 1 calc R U . . .
C19 C 0.0983(4) 0.0181(2) 0.5879(5) 0.0561(17) Uani 1 1 d . . . . .
H19A H 0.0897 0.0133 0.5301 0.084 Uiso 1 1 calc R U . . .
H19B H 0.0637 0.0028 0.6198 0.084 Uiso 1 1 calc R U . . .
H19C H 0.1412 0.0048 0.6020 0.084 Uiso 1 1 calc R U . . .
C20 C 0.1174(3) 0.21843(19) 0.9630(3) 0.0398(14) Uani 1 1 d . . . . .
C21 C 0.0730(4) 0.2553(2) 0.9800(3) 0.0430(15) Uani 1 1 d . . . . .
C22 C 0.1019(5) 0.2988(2) 1.0001(4) 0.067(3) Uani 1 1 d . . . . .
H22 H 0.0744 0.3242 1.0145 0.080 Uiso 1 1 calc R U . . .
C23 C 0.1710(5) 0.3049(3) 0.9991(5) 0.075(3) Uani 1 1 d . . . . .
H23 H 0.1888 0.3349 1.0094 0.090 Uiso 1 1 calc R U . . .
C24 C 0.2135(4) 0.2681(3) 0.9835(4) 0.0591(19) Uani 1 1 d . . . . .
H24 H 0.2599 0.2723 0.9850 0.071 Uiso 1 1 calc R U . . .
C25 C 0.1852(3) 0.2232(2) 0.9648(4) 0.0469(15) Uani 1 1 d . . . . .
C26 C 0.2359(4) 0.1849(3) 0.9482(5) 0.0599(19) Uani 1 1 d . . . . .
H26 H 0.2110 0.1569 0.9291 0.072 Uiso 1 1 calc R U . . .
C27 C 0.0013(4) 0.2463(2) 0.9841(4) 0.0496(17) Uani 1 1 d . . . . .
C28 C -0.0377(4) 0.2931(3) 0.9693(6) 0.076(3) Uani 1 1 d . . . . .
H28A H -0.0323 0.3136 1.0163 0.114 Uiso 1 1 calc R U . . .
H28B H -0.0845 0.2861 0.9616 0.114 Uiso 1 1 calc R U . . .
H28C H -0.0205 0.3086 0.9208 0.114 Uiso 1 1 calc R U . . .
C29 C -0.0170(4) 0.2225(3) 1.0631(5) 0.073(2) Uani 1 1 d . . . . .
H29A H 0.0054 0.1924 1.0666 0.110 Uiso 1 1 calc R U . . .
H29B H -0.0648 0.2177 1.0649 0.110 Uiso 1 1 calc R U . . .
H29C H -0.0036 0.2422 1.1087 0.110 Uiso 1 1 calc R U . . .
C30 C 0.2716(5) 0.1711(4) 1.0246(6) 0.090(3) Uani 1 1 d . . . . .
H30A H 0.3055 0.1480 1.0117 0.136 Uiso 1 1 calc R U . . .
H30B H 0.2401 0.1577 1.0632 0.136 Uiso 1 1 calc R U . . .
H30C H 0.2923 0.1987 1.0487 0.136 Uiso 1 1 calc R U . . .
C31 C 0.2831(4) 0.2004(4) 0.8765(7) 0.101(4) Uani 1 1 d . . . . .
H31A H 0.2577 0.2025 0.8261 0.151 Uiso 1 1 calc R U . . .
H31B H 0.3184 0.1774 0.8701 0.151 Uiso 1 1 calc R U . . .
H31C H 0.3023 0.2309 0.8890 0.151 Uiso 1 1 calc R U . . .
C32 C 0.4471(4) 0.9755(2) -0.1153(4) 0.060(2) Uani 1 1 d . . . . .
H32 H 0.4438 1.0012 -0.1514 0.072 Uiso 1 1 calc R U . . .
C33 C 0.4698(4) 0.9826(2) -0.0368(4) 0.0473(16) Uani 1 1 d . . . . .
H33 H 0.4855 1.0122 -0.0200 0.057 Uiso 1 1 calc R U . . .
C34 C 0.4689(3) 0.94451(18) 0.0169(3) 0.0324(11) Uani 1 1 d . . . . .
C35 C 0.4917(3) 0.94728(18) 0.1003(3) 0.0309(11) Uani 1 1 d . . . . .
H35 H 0.5096 0.9754 0.1214 0.037 Uiso 1 1 calc R U . . .
C36 C 0.4111(3) 0.84778(17) -0.1060(3) 0.0297(11) Uani 1 1 d . . . . .
H36 H 0.3995 0.8399 -0.1600 0.036 Uiso 1 1 calc R U . . .
C37 C 0.5151(3) 0.91040(17) 0.2257(3) 0.0290(11) Uani 1 1 d . . . . .
C38 C 0.4709(3) 0.90842(19) 0.2917(3) 0.0339(12) Uani 1 1 d . . . . .
C39 C 0.4980(4) 0.9049(2) 0.3682(4) 0.0419(15) Uani 1 1 d . . . . .
H39 H 0.4697 0.9033 0.4139 0.050 Uiso 1 1 calc R U . . .
C40 C 0.5651(4) 0.9036(2) 0.3795(4) 0.0526(19) Uani 1 1 d . . . . .
H40 H 0.5825 0.9003 0.4326 0.063 Uiso 1 1 calc R U . . .
C41 C 0.6075(3) 0.9071(2) 0.3142(4) 0.0494(15) Uani 1 1 d . . . . .
H41 H 0.6537 0.9074 0.3231 0.059 Uiso 1 1 calc R U . . .
C42 C 0.5835(3) 0.9102(2) 0.2362(4) 0.0394(14) Uani 1 1 d . . . . .
C43 C 0.3987(3) 0.76856(19) -0.0720(3) 0.0313(12) Uani 1 1 d . . . . .
C44 C 0.3392(3) 0.74751(19) -0.0510(3) 0.0379(13) Uani 1 1 d . . . . .
C45 C 0.3301(4) 0.7015(2) -0.0704(4) 0.0507(17) Uani 1 1 d . . . . .
H45 H 0.2907 0.6862 -0.0545 0.061 Uiso 1 1 calc R U . . .
C46 C 0.3782(4) 0.6769(2) -0.1134(4) 0.0541(17) Uani 1 1 d . . . . .
H46 H 0.3699 0.6458 -0.1298 0.065 Uiso 1 1 calc R U . . .
C47 C 0.4491(3) 0.7442(2) -0.1132(3) 0.0387(13) Uani 1 1 d . . . . .
C48 C 0.5146(3) 0.7655(2) -0.1358(4) 0.0422(14) Uani 1 1 d . . . . .
H48 H 0.5168 0.7974 -0.1120 0.051 Uiso 1 1 calc R U . . .
C49 C 0.5197(4) 0.7698(3) -0.2289(4) 0.0541(17) Uani 1 1 d . . . . .
H49A H 0.5227 0.7387 -0.2530 0.081 Uiso 1 1 calc R U . . .
H49B H 0.5592 0.7878 -0.2430 0.081 Uiso 1 1 calc R U . . .
H49C H 0.4806 0.7858 -0.2499 0.081 Uiso 1 1 calc R U . . .
C50 C 0.3980(3) 0.9146(2) 0.2789(3) 0.0426(14) Uani 1 1 d . . . . .
H50 H 0.3864 0.8991 0.2265 0.051 Uiso 1 1 calc R U . . .
C51 C 0.4368(3) 0.6972(2) -0.1319(4) 0.0464(15) Uani 1 1 d . . . . .
H51 H 0.4700 0.6793 -0.1580 0.056 Uiso 1 1 calc R U . . .
C52 C 0.5750(4) 0.7369(3) -0.1042(4) 0.0553(17) Uani 1 1 d . . . . .
H52A H 0.5713 0.7329 -0.0454 0.083 Uiso 1 1 calc R U . . .
H52B H 0.6158 0.7537 -0.1168 0.083 Uiso 1 1 calc R U . . .
H52C H 0.5758 0.7063 -0.1305 0.083 Uiso 1 1 calc R U . . .
C53 C 0.2839(3) 0.7756(2) -0.0108(4) 0.0459(15) Uani 1 1 d . . . . .
H53 H 0.3054 0.7970 0.0291 0.055 Uiso 1 1 calc R U . . .
C54 C 0.2489(3) 0.8054(3) -0.0701(5) 0.0584(19) Uani 1 1 d . . . . .
H54A H 0.2774 0.8314 -0.0861 0.088 Uiso 1 1 calc R U . . .
H54B H 0.2085 0.8176 -0.0454 0.088 Uiso 1 1 calc R U . . .
H54C H 0.2375 0.7869 -0.1180 0.088 Uiso 1 1 calc R U . . .
C55 C 0.3810(4) 0.9652(3) 0.2710(5) 0.066(2) Uani 1 1 d . . . . .
H55A H 0.3925 0.9815 0.3212 0.099 Uiso 1 1 calc R U . . .
H55B H 0.3337 0.9685 0.2607 0.099 Uiso 1 1 calc R U . . .
H55C H 0.4058 0.9788 0.2257 0.099 Uiso 1 1 calc R U . . .
C56 C 0.3570(4) 0.8911(3) 0.3461(4) 0.0579(18) Uani 1 1 d . . . . .
H56A H 0.3681 0.8579 0.3488 0.087 Uiso 1 1 calc R U . . .
H56B H 0.3100 0.8947 0.3340 0.087 Uiso 1 1 calc R U . . .
H56C H 0.3669 0.9059 0.3983 0.087 Uiso 1 1 calc R U . . .
C57 C 0.6334(3) 0.9150(3) 0.1667(4) 0.0509(17) Uani 1 1 d . . . . .
H57 H 0.6082 0.9149 0.1146 0.061 Uiso 1 1 calc R U . . .
C58 C 0.6683(4) 0.9626(3) 0.1742(5) 0.077(3) Uani 1 1 d . . . . .
H58A H 0.7041 0.9644 0.1345 0.115 Uiso 1 1 calc R U . . .
H58B H 0.6864 0.9660 0.2289 0.115 Uiso 1 1 calc R U . . .
H58C H 0.6366 0.9877 0.1639 0.115 Uiso 1 1 calc R U . . .
C70 C 0.4295(4) 0.9319(2) -0.1410(3) 0.0474(16) Uani 1 1 d . . . . .
H70 H 0.4177 0.9265 -0.1959 0.057 Uiso 1 1 calc R U . . .
C71 C 0.4293(3) 0.89578(18) -0.0853(3) 0.0303(11) Uani 1 1 d . . . . .
C72 C 0.6012(3) 0.2421(2) 0.7185(4) 0.0467(16) Uani 1 1 d . . . . .
C73 C 0.5441(3) 0.2250(2) 0.7529(4) 0.0465(16) Uani 1 1 d . . . . .
H73 H 0.5462 0.2053 0.7990 0.056 Uiso 1 1 calc R U . . .
C74 C 0.4822(4) 0.2371(3) 0.7190(5) 0.058(2) Uani 1 1 d . . . . .
C75 C 0.4841(4) 0.2650(3) 0.6501(5) 0.0536(19) Uani 1 1 d . . . . .
H75 H 0.4435 0.2738 0.6256 0.064 Uiso 1 1 calc R U . . .
C76 C 0.5399(4) 0.2800(3) 0.6167(5) 0.0538(18) Uani 1 1 d . . . . .
H76 H 0.5384 0.2983 0.5688 0.065 Uiso 1 1 calc R U . . .
C77 C 0.6675(4) 0.2284(3) 0.7531(5) 0.076(2) Uani 1 1 d . . . . .
H77A H 0.6617 0.2170 0.8087 0.114 Uiso 1 1 calc R U . . .
H77B H 0.6967 0.2556 0.7534 0.114 Uiso 1 1 calc R U . . .
H77C H 0.6869 0.2038 0.7197 0.114 Uiso 1 1 calc R U . . .
C78 C 0.5964(4) 0.2699(2) 0.6490(4) 0.0554(19) Uani 1 1 d . . . . .
H78 H 0.6355 0.2816 0.6248 0.066 Uiso 1 1 calc R U . . .
C79 C 0.4192(5) 0.2231(3) 0.7577(7) 0.090(3) Uani 1 1 d . . . . .
H79A H 0.4150 0.2386 0.8104 0.135 Uiso 1 1 calc R U . . .
H79B H 0.4188 0.1892 0.7655 0.135 Uiso 1 1 calc R U . . .
H79C H 0.3823 0.2321 0.7229 0.135 Uiso 1 1 calc R U . . .
C80 C 0.4615(5) 0.3991(3) 0.1926(6) 0.079(3) Uani 1 1 d . . . . .
C81 C 0.5666(7) 0.9048(4) 0.6655(9) 0.115(5) Uani 1 1 d . . . . .
C102 C 0.2346(4) 0.7462(3) 0.0363(4) 0.063(2) Uani 1 1 d . . . . .
H10A H 0.2088 0.7272 -0.0015 0.094 Uiso 1 1 calc R U . . .
H10B H 0.2049 0.7666 0.0668 0.094 Uiso 1 1 calc R U . . .
H10C H 0.2582 0.7258 0.0740 0.094 Uiso 1 1 calc R U . . .
C103 C 0.6801(4) 0.8741(3) 0.1656(5) 0.074(2) Uani 1 1 d . . . . .
H10D H 0.7134 0.8781 0.2080 0.110 Uiso 1 1 calc R U . . .
H10E H 0.7018 0.8723 0.1126 0.110 Uiso 1 1 calc R U . . .
H10F H 0.6555 0.8453 0.1754 0.110 Uiso 1 1 calc R U . . .
Cl1 Cl -0.06839(8) 0.14593(7) 0.89301(12) 0.0558(4) Uani 1 1 d . . . . .
Cl2 Cl 0.15373(7) 0.13682(5) 0.77441(8) 0.0386(3) Uani 1 1 d . . . . .
Cl3 Cl 0.33202(6) 0.88022(5) 0.08923(9) 0.0395(3) Uani 1 1 d . . . . .
Cl4 Cl 0.56103(7) 0.83640(5) 0.02661(10) 0.0431(4) Uani 1 1 d . . . . .
F1 F 0.6031(4) 0.9370(3) 0.6347(8) 0.201(5) Uani 1 1 d . . . . .
F2 F 0.5863(5) 0.8631(3) 0.6381(5) 0.149(3) Uani 1 1 d . . . . .
F3 F 0.5767(6) 0.9027(4) 0.7450(6) 0.187(5) Uani 1 1 d . . . . .
F4 F 0.4164(3) 0.4288(2) 0.2259(4) 0.117(2) Uani 1 1 d . . . . .
F5 F 0.4535(3) 0.3990(2) 0.1142(4) 0.104(2) Uani 1 1 d . . . . .
F6 F 0.4483(3) 0.35621(19) 0.2213(5) 0.115(2) Uani 1 1 d . . . . .
N1 N 0.0538(2) 0.09031(15) 0.8861(3) 0.0262(9) Uani 1 1 d . . . . .
N2 N 0.0049(2) 0.09101(15) 0.7372(3) 0.0276(9) Uani 1 1 d . . . . .
N3 N 0.0901(2) 0.17368(15) 0.9417(3) 0.0293(9) Uani 1 1 d . . . . .
N4 N 0.4490(2) 0.90222(16) -0.0088(3) 0.0267(9) Uani 1 1 d . . . . .
N5 N 0.4871(2) 0.91087(15) 0.1446(2) 0.0240(8) Uani 1 1 d . . . . .
N6 N 0.41088(19) 0.81721(15) -0.0514(2) 0.0256(9) Uani 1 1 d . . . . .
O1 O 0.4466(4) 0.87761(19) 0.6832(4) 0.090(2) Uani 1 1 d . . . . .
O2 O 0.4696(3) 0.95936(17) 0.6829(3) 0.0720(17) Uani 1 1 d . . . . .
O3 O 0.4787(5) 0.9154(3) 0.5600(4) 0.113(3) Uani 1 1 d . . . . .
O4 O 0.5412(4) 0.4162(2) 0.3107(4) 0.087(2) Uani 1 1 d . . . . .
O5 O 0.5845(3) 0.38359(17) 0.1846(3) 0.0736(17) Uani 1 1 d . . . . .
O6 O 0.5477(3) 0.46414(15) 0.1895(3) 0.0603(15) Uani 1 1 d . . . . .
S1 S 0.48016(15) 0.91515(7) 0.64500(10) 0.0717(7) Uani 1 1 d . . . . .
S2 S 0.54367(12) 0.41721(6) 0.22288(11) 0.0640(6) Uani 1 1 d . . . . .
Sb1 Sb 0.03864(2) 0.15515(2) 0.81659(2) 0.02942(9) Uani 1 1 d . . . . .
Sb2 Sb 0.44644(2) 0.84395(2) 0.07784(2) 0.02377(8) 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
C1 N1 1.328(7) . ?
C1 C2 1.392(8) . ?
C1 C7 1.469(7) . ?
C2 C3 1.369(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.362(7) . ?
C5 C6 1.471(7) . ?
C6 N2 1.253(7) . ?
C6 H6 0.9500 . ?
C7 N3 1.280(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(9) . ?
C8 C13 1.391(8) . ?
C8 N2 1.475(7) . ?
C9 C10 1.404(8) . ?
C9 C14 1.554(8) . ?
C10 C11 1.355(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.367(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.426(8) . ?
C12 H12 0.9500 . ?
C13 C15 1.506(9) . ?
C14 C18 1.514(9) . ?
C14 C19 1.541(9) . ?
C14 H14 1.0000 . ?
C15 C16 1.526(10) . ?
C15 C17 1.542(9) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.383(9) . ?
C20 C21 1.418(9) . ?
C20 N3 1.443(7) . ?
C21 C22 1.420(10) . ?
C21 C27 1.478(10) . ?
C22 C23 1.413(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.443(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.529(10) . ?
C26 C30 1.508(13) . ?
C26 C31 1.586(12) . ?
C26 H26 1.0000 . ?
C27 C29 1.517(10) . ?
C27 C28 1.580(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C70 1.369(9) . ?
C32 C33 1.389(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.407(8) . ?
C33 H33 0.9500 . ?
C34 N4 1.348(7) . ?
C34 C35 1.455(8) . ?
C35 N5 1.278(7) . ?
C35 H35 0.9500 . ?
C36 N6 1.258(6) . ?
C36 C71 1.467(7) . ?
C36 H36 0.9500 . ?
C37 C42 1.400(9) . ?
C37 C38 1.411(8) . ?
C37 N5 1.454(6) . ?
C38 C39 1.381(8) . ?
C38 C50 1.506(9) . ?
C39 C40 1.375(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(9) . ?
C41 H41 0.9500 . ?
C42 C57 1.534(9) . ?
C43 C44 1.394(8) . ?
C43 C47 1.413(8) . ?
C43 N6 1.459(7) . ?
C44 C45 1.370(8) . ?
C44 C53 1.532(8) . ?
C45 C46 1.398(10) . ?
C45 H45 0.9500 . ?
C46 C51 1.357(10) . ?
C46 H46 0.9500 . ?
C47 C51 1.408(9) . ?
C47 C48 1.510(9) . ?
C48 C49 1.546(8) . ?
C48 C52 1.564(9) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C55 1.499(9) . ?
C50 C56 1.541(9) . ?
C50 H50 1.0000 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.481(10) . ?
C53 C102 1.525(9) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C103 1.511(10) . ?
C57 C58 1.545(10) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C70 C71 1.385(8) . ?
C70 H70 0.9500 . ?
C71 N4 1.338(7) . ?
C72 C73 1.381(9) . ?
C72 C78 1.401(10) . ?
C72 C77 1.513(11) . ?
C73 C74 1.418(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.392(11) . ?
C74 C79 1.485(12) . ?
C75 C76 1.332(11) . ?
C75 H75 0.9500 . ?
C76 C78 1.297(11) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 F5 1.303(11) . ?
C80 F6 1.346(10) . ?
C80 F4 1.368(10) . ?
C80 S2 1.817(11) . ?
C81 F1 1.290(15) . ?
C81 F3 1.330(17) . ?
C81 F2 1.341(12) . ?
C81 S1 1.811(14) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
Cl1 Sb1 2.5260(18) . ?
Cl2 Sb1 2.4938(14) . ?
Cl3 Sb2 2.5521(13) . ?
Cl4 Sb2 2.4844(14) . ?
N1 Sb1 2.209(5) . ?
N2 Sb1 2.362(4) . ?
N3 Sb1 2.374(4) . ?
N4 Sb2 2.201(4) . ?
N5 Sb2 2.363(4) . ?
N6 Sb2 2.379(4) . ?
O1 S1 1.422(6) . ?
O2 S1 1.431(5) . ?
O3 S1 1.404(6) . ?
O4 S2 1.450(6) . ?
O5 S2 1.421(5) . ?
O6 S2 1.458(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.5(5) . . ?
N1 C1 C7 115.3(5) . . ?
C2 C1 C7 123.1(5) . . ?
C3 C2 C1 118.2(5) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.5(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 120.7(5) . . ?
N1 C5 C6 114.2(5) . . ?
C4 C5 C6 125.1(5) . . ?
N2 C6 C5 119.6(5) . . ?
N2 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N3 C7 C1 119.4(5) . . ?
N3 C7 H7 120.3 . . ?
C1 C7 H7 120.3 . . ?
C9 C8 C13 124.1(5) . . ?
C9 C8 N2 118.5(5) . . ?
C13 C8 N2 117.4(5) . . ?
C8 C9 C10 117.9(6) . . ?
C8 C9 C14 122.5(5) . . ?
C10 C9 C14 119.5(5) . . ?
C11 C10 C9 120.2(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.0(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 121.7(6) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C8 C13 C12 114.8(6) . . ?
C8 C13 C15 123.8(5) . . ?
C12 C13 C15 121.0(5) . . ?
C18 C14 C19 112.5(6) . . ?
C18 C14 C9 112.9(5) . . ?
C19 C14 C9 109.2(5) . . ?
C18 C14 H14 107.4 . . ?
C19 C14 H14 107.4 . . ?
C9 C14 H14 107.4 . . ?
C13 C15 C16 111.2(6) . . ?
C13 C15 C17 112.4(6) . . ?
C16 C15 C17 109.8(6) . . ?
C13 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 123.7(6) . . ?
C25 C20 N3 118.4(5) . . ?
C21 C20 N3 117.9(6) . . ?
C20 C21 C22 116.1(7) . . ?
C20 C21 C27 120.3(5) . . ?
C22 C21 C27 123.3(7) . . ?
C23 C22 C21 121.1(7) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 121.6(7) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 118.2(7) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C20 C25 C24 119.2(6) . . ?
C20 C25 C26 126.4(6) . . ?
C24 C25 C26 114.3(6) . . ?
C30 C26 C25 111.2(6) . . ?
C30 C26 C31 114.0(7) . . ?
C25 C26 C31 109.8(7) . . ?
C30 C26 H26 107.1 . . ?
C25 C26 H26 107.1 . . ?
C31 C26 H26 107.1 . . ?
C21 C27 C29 111.1(6) . . ?
C21 C27 C28 109.7(6) . . ?
C29 C27 C28 113.0(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C70 C32 C33 120.5(6) . . ?
C70 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 118.0(6) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
N4 C34 C33 120.3(5) . . ?
N4 C34 C35 116.3(5) . . ?
C33 C34 C35 123.3(5) . . ?
N5 C35 C34 118.2(5) . . ?
N5 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
N6 C36 C71 119.3(5) . . ?
N6 C36 H36 120.3 . . ?
C71 C36 H36 120.3 . . ?
C42 C37 C38 122.3(5) . . ?
C42 C37 N5 120.1(5) . . ?
C38 C37 N5 117.5(5) . . ?
C39 C38 C37 117.1(6) . . ?
C39 C38 C50 121.9(5) . . ?
C37 C38 C50 120.8(5) . . ?
C40 C39 C38 121.4(6) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 120.6(6) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 120.9(6) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C37 117.7(6) . . ?
C41 C42 C57 118.1(6) . . ?
C37 C42 C57 124.2(5) . . ?
C44 C43 C47 122.2(5) . . ?
C44 C43 N6 120.3(5) . . ?
C47 C43 N6 117.6(5) . . ?
C45 C44 C43 118.4(6) . . ?
C45 C44 C53 120.7(6) . . ?
C43 C44 C53 120.9(5) . . ?
C44 C45 C46 120.8(6) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C51 C46 C45 120.7(6) . . ?
C51 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C51 C47 C43 116.9(6) . . ?
C51 C47 C48 119.3(5) . . ?
C43 C47 C48 123.8(5) . . ?
C47 C48 C49 109.8(6) . . ?
C47 C48 C52 113.4(6) . . ?
C49 C48 C52 108.8(6) . . ?
C47 C48 H48 108.3 . . ?
C49 C48 H48 108.3 . . ?
C52 C48 H48 108.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 C38 110.6(5) . . ?
C55 C50 C56 111.2(6) . . ?
C38 C50 C56 112.2(5) . . ?
C55 C50 H50 107.5 . . ?
C38 C50 H50 107.5 . . ?
C56 C50 H50 107.5 . . ?
C46 C51 C47 121.1(6) . . ?
C46 C51 H51 119.5 . . ?
C47 C51 H51 119.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C102 109.9(6) . . ?
C54 C53 C44 111.7(5) . . ?
C102 C53 C44 114.2(5) . . ?
C54 C53 H53 106.9 . . ?
C102 C53 H53 106.9 . . ?
C44 C53 H53 106.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C103 C57 C42 110.7(6) . . ?
C103 C57 C58 113.6(6) . . ?
C42 C57 C58 108.8(6) . . ?
C103 C57 H57 107.8 . . ?
C42 C57 H57 107.8 . . ?
C58 C57 H57 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C32 C70 C71 118.7(6) . . ?
C32 C70 H70 120.7 . . ?
C71 C70 H70 120.7 . . ?
N4 C71 C70 121.5(5) . . ?
N4 C71 C36 115.1(5) . . ?
C70 C71 C36 123.4(5) . . ?
C73 C72 C78 118.7(7) . . ?
C73 C72 C77 119.9(7) . . ?
C78 C72 C77 121.3(7) . . ?
C72 C73 C74 119.7(7) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C75 C74 C73 116.0(7) . . ?
C75 C74 C79 122.1(9) . . ?
C73 C74 C79 121.8(8) . . ?
C76 C75 C74 123.2(7) . . ?
C76 C75 H75 118.4 . . ?
C74 C75 H75 118.4 . . ?
C78 C76 C75 120.7(8) . . ?
C78 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 C72 121.7(8) . . ?
C76 C78 H78 119.2 . . ?
C72 C78 H78 119.2 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
F5 C80 F6 108.8(9) . . ?
F5 C80 F4 108.5(8) . . ?
F6 C80 F4 107.2(7) . . ?
F5 C80 S2 112.8(6) . . ?
F6 C80 S2 110.4(7) . . ?
F4 C80 S2 109.0(8) . . ?
F1 C81 F3 109.5(12) . . ?
F1 C81 F2 109.6(11) . . ?
F3 C81 F2 104.3(13) . . ?
F1 C81 S1 111.5(12) . . ?
F3 C81 S1 110.0(10) . . ?
F2 C81 S1 111.9(9) . . ?
C53 C102 H10A 109.5 . . ?
C53 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C53 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C57 C103 H10D 109.5 . . ?
C57 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C57 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C1 N1 C5 120.1(5) . . ?
C1 N1 Sb1 120.0(4) . . ?
C5 N1 Sb1 119.6(4) . . ?
C6 N2 C8 122.4(5) . . ?
C6 N2 Sb1 115.5(4) . . ?
C8 N2 Sb1 122.1(3) . . ?
C7 N3 C20 120.1(5) . . ?
C7 N3 Sb1 113.9(4) . . ?
C20 N3 Sb1 125.5(3) . . ?
C71 N4 C34 120.7(5) . . ?
C71 N4 Sb2 120.1(4) . . ?
C34 N4 Sb2 119.2(4) . . ?
C35 N5 C37 120.3(4) . . ?
C35 N5 Sb2 115.1(3) . . ?
C37 N5 Sb2 123.9(3) . . ?
C36 N6 C43 120.1(4) . . ?
C36 N6 Sb2 114.6(3) . . ?
C43 N6 Sb2 124.7(3) . . ?
O3 S1 O1 115.9(4) . . ?
O3 S1 O2 115.5(4) . . ?
O1 S1 O2 114.0(4) . . ?
O3 S1 C81 102.0(6) . . ?
O1 S1 C81 104.8(6) . . ?
O2 S1 C81 102.1(5) . . ?
O5 S2 O4 116.8(3) . . ?
O5 S2 O6 115.3(3) . . ?
O4 S2 O6 113.4(3) . . ?
O5 S2 C80 102.7(4) . . ?
O4 S2 C80 103.7(5) . . ?
O6 S2 C80 102.3(4) . . ?
N1 Sb1 N2 70.84(16) . . ?
N1 Sb1 N3 71.06(16) . . ?
N2 Sb1 N3 141.71(15) . . ?
N1 Sb1 Cl2 80.58(11) . . ?
N2 Sb1 Cl2 87.26(11) . . ?
N3 Sb1 Cl2 82.96(11) . . ?
N1 Sb1 Cl1 76.84(12) . . ?
N2 Sb1 Cl1 86.90(11) . . ?
N3 Sb1 Cl1 88.18(11) . . ?
Cl2 Sb1 Cl1 157.36(6) . . ?
N4 Sb2 N5 71.14(16) . . ?
N4 Sb2 N6 70.74(16) . . ?
N5 Sb2 N6 141.83(15) . . ?
N4 Sb2 Cl4 79.81(12) . . ?
N5 Sb2 Cl4 84.41(11) . . ?
N6 Sb2 Cl4 87.18(10) . . ?
N4 Sb2 Cl3 76.08(12) . . ?
N5 Sb2 Cl3 87.25(10) . . ?
N6 Sb2 Cl3 85.50(10) . . ?
Cl4 Sb2 Cl3 155.88(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
N1 C1 C2 C3 -2.2(9) . . . . ?
C7 C1 C2 C3 -179.2(5) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
C3 C4 C5 N1 -0.8(8) . . . . ?
C3 C4 C5 C6 179.0(5) . . . . ?
N1 C5 C6 N2 -1.2(7) . . . . ?
C4 C5 C6 N2 179.0(5) . . . . ?
N1 C1 C7 N3 3.8(8) . . . . ?
C2 C1 C7 N3 -179.1(5) . . . . ?
C13 C8 C9 C10 4.0(8) . . . . ?
N2 C8 C9 C10 -173.7(5) . . . . ?
C13 C8 C9 C14 -171.5(5) . . . . ?
N2 C8 C9 C14 10.7(8) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
C14 C9 C10 C11 175.5(5) . . . . ?
C9 C10 C11 C12 -4.6(9) . . . . ?
C10 C11 C12 C13 5.8(10) . . . . ?
C9 C8 C13 C12 -2.9(8) . . . . ?
N2 C8 C13 C12 174.9(5) . . . . ?
C9 C8 C13 C15 169.8(6) . . . . ?
N2 C8 C13 C15 -12.4(9) . . . . ?
C11 C12 C13 C8 -2.0(9) . . . . ?
C11 C12 C13 C15 -175.0(6) . . . . ?
C8 C9 C14 C18 -138.0(6) . . . . ?
C10 C9 C14 C18 46.5(7) . . . . ?
C8 C9 C14 C19 96.2(6) . . . . ?
C10 C9 C14 C19 -79.3(7) . . . . ?
C8 C13 C15 C16 -106.4(7) . . . . ?
C12 C13 C15 C16 65.9(8) . . . . ?
C8 C13 C15 C17 130.1(7) . . . . ?
C12 C13 C15 C17 -57.6(8) . . . . ?
C25 C20 C21 C22 -0.4(9) . . . . ?
N3 C20 C21 C22 -179.6(5) . . . . ?
C25 C20 C21 C27 -174.4(5) . . . . ?
N3 C20 C21 C27 6.4(8) . . . . ?
C20 C21 C22 C23 2.9(9) . . . . ?
C27 C21 C22 C23 176.8(6) . . . . ?
C21 C22 C23 C24 -4.1(11) . . . . ?
C22 C23 C24 C25 2.5(11) . . . . ?
C21 C20 C25 C24 -1.1(9) . . . . ?
N3 C20 C25 C24 178.0(5) . . . . ?
C21 C20 C25 C26 179.2(6) . . . . ?
N3 C20 C25 C26 -1.6(9) . . . . ?
C23 C24 C25 C20 0.1(10) . . . . ?
C23 C24 C25 C26 179.8(7) . . . . ?
C20 C25 C26 C30 -109.9(8) . . . . ?
C24 C25 C26 C30 70.4(8) . . . . ?
C20 C25 C26 C31 122.9(7) . . . . ?
C24 C25 C26 C31 -56.7(8) . . . . ?
C20 C21 C27 C29 76.4(7) . . . . ?
C22 C21 C27 C29 -97.2(7) . . . . ?
C20 C21 C27 C28 -157.9(6) . . . . ?
C22 C21 C27 C28 28.5(8) . . . . ?
C70 C32 C33 C34 -5.2(12) . . . . ?
C32 C33 C34 N4 2.7(10) . . . . ?
C32 C33 C34 C35 179.5(6) . . . . ?
N4 C34 C35 N5 -4.9(8) . . . . ?
C33 C34 C35 N5 178.2(6) . . . . ?
C42 C37 C38 C39 -1.8(8) . . . . ?
N5 C37 C38 C39 175.8(5) . . . . ?
C42 C37 C38 C50 172.5(5) . . . . ?
N5 C37 C38 C50 -9.9(8) . . . . ?
C37 C38 C39 C40 0.3(9) . . . . ?
C50 C38 C39 C40 -173.9(6) . . . . ?
C38 C39 C40 C41 1.7(10) . . . . ?
C39 C40 C41 C42 -2.4(10) . . . . ?
C40 C41 C42 C37 1.0(9) . . . . ?
C40 C41 C42 C57 178.8(6) . . . . ?
C38 C37 C42 C41 1.2(8) . . . . ?
N5 C37 C42 C41 -176.4(5) . . . . ?
C38 C37 C42 C57 -176.5(6) . . . . ?
N5 C37 C42 C57 5.9(8) . . . . ?
C47 C43 C44 C45 0.8(9) . . . . ?
N6 C43 C44 C45 -179.0(5) . . . . ?
C47 C43 C44 C53 -176.4(6) . . . . ?
N6 C43 C44 C53 3.8(8) . . . . ?
C43 C44 C45 C46 -2.8(10) . . . . ?
C53 C44 C45 C46 174.4(6) . . . . ?
C44 C45 C46 C51 4.6(11) . . . . ?
C44 C43 C47 C51 -0.4(9) . . . . ?
N6 C43 C47 C51 179.4(5) . . . . ?
C44 C43 C47 C48 -179.0(5) . . . . ?
N6 C43 C47 C48 0.8(8) . . . . ?
C51 C47 C48 C49 69.0(7) . . . . ?
C43 C47 C48 C49 -112.5(7) . . . . ?
C51 C47 C48 C52 -52.8(8) . . . . ?
C43 C47 C48 C52 125.7(6) . . . . ?
C39 C38 C50 C55 94.1(7) . . . . ?
C37 C38 C50 C55 -79.9(7) . . . . ?
C39 C38 C50 C56 -30.8(8) . . . . ?
C37 C38 C50 C56 155.2(5) . . . . ?
C45 C46 C51 C47 -4.2(11) . . . . ?
C43 C47 C51 C46 2.1(10) . . . . ?
C48 C47 C51 C46 -179.3(6) . . . . ?
C45 C44 C53 C54 -100.7(7) . . . . ?
C43 C44 C53 C54 76.4(7) . . . . ?
C45 C44 C53 C102 24.8(9) . . . . ?
C43 C44 C53 C102 -158.1(6) . . . . ?
C41 C42 C57 C103 58.9(8) . . . . ?
C37 C42 C57 C103 -123.5(7) . . . . ?
C41 C42 C57 C58 -66.6(8) . . . . ?
C37 C42 C57 C58 111.0(7) . . . . ?
C33 C32 C70 C71 5.5(12) . . . . ?
C32 C70 C71 N4 -3.4(10) . . . . ?
C32 C70 C71 C36 179.7(6) . . . . ?
N6 C36 C71 N4 4.4(8) . . . . ?
N6 C36 C71 C70 -178.5(6) . . . . ?
C78 C72 C73 C74 -2.1(9) . . . . ?
C77 C72 C73 C74 -178.5(6) . . . . ?
C72 C73 C74 C75 1.9(9) . . . . ?
C72 C73 C74 C79 -174.6(7) . . . . ?
C73 C74 C75 C76 -0.1(10) . . . . ?
C79 C74 C75 C76 176.4(8) . . . . ?
C74 C75 C76 C78 -1.6(11) . . . . ?
C75 C76 C78 C72 1.5(11) . . . . ?
C73 C72 C78 C76 0.4(9) . . . . ?
C77 C72 C78 C76 176.8(7) . . . . ?
C2 C1 N1 C5 2.3(8) . . . . ?
C7 C1 N1 C5 179.5(5) . . . . ?
C2 C1 N1 Sb1 176.5(4) . . . . ?
C7 C1 N1 Sb1 -6.3(6) . . . . ?
C4 C5 N1 C1 -0.7(8) . . . . ?
C6 C5 N1 C1 179.4(5) . . . . ?
C4 C5 N1 Sb1 -175.0(4) . . . . ?
C6 C5 N1 Sb1 5.2(6) . . . . ?
C5 C6 N2 C8 176.7(5) . . . . ?
C5 C6 N2 Sb1 -3.0(6) . . . . ?
C9 C8 N2 C6 -85.8(6) . . . . ?
C13 C8 N2 C6 96.3(6) . . . . ?
C9 C8 N2 Sb1 93.9(5) . . . . ?
C13 C8 N2 Sb1 -84.0(5) . . . . ?
C1 C7 N3 C20 -172.8(5) . . . . ?
C1 C7 N3 Sb1 0.3(6) . . . . ?
C25 C20 N3 C7 65.7(7) . . . . ?
C21 C20 N3 C7 -115.1(6) . . . . ?
C25 C20 N3 Sb1 -106.5(5) . . . . ?
C21 C20 N3 Sb1 72.8(6) . . . . ?
C70 C71 N4 C34 1.0(9) . . . . ?
C36 C71 N4 C34 178.1(5) . . . . ?
C70 C71 N4 Sb2 179.1(5) . . . . ?
C36 C71 N4 Sb2 -3.8(6) . . . . ?
C33 C34 N4 C71 -0.7(8) . . . . ?
C35 C34 N4 C71 -177.6(5) . . . . ?
C33 C34 N4 Sb2 -178.8(5) . . . . ?
C35 C34 N4 Sb2 4.2(6) . . . . ?
C34 C35 N5 C37 174.0(5) . . . . ?
C34 C35 N5 Sb2 3.1(6) . . . . ?
C42 C37 N5 C35 -70.3(7) . . . . ?
C38 C37 N5 C35 112.0(6) . . . . ?
C42 C37 N5 Sb2 99.7(5) . . . . ?
C38 C37 N5 Sb2 -78.0(5) . . . . ?
C71 C36 N6 C43 -174.5(5) . . . . ?
C71 C36 N6 Sb2 -2.8(6) . . . . ?
C44 C43 N6 C36 -107.9(6) . . . . ?
C47 C43 N6 C36 72.3(7) . . . . ?
C44 C43 N6 Sb2 81.3(6) . . . . ?
C47 C43 N6 Sb2 -98.5(5) . . . . ?
F1 C81 S1 O3 59.5(10) . . . . ?
F3 C81 S1 O3 -178.9(9) . . . . ?
F2 C81 S1 O3 -63.5(11) . . . . ?
F1 C81 S1 O1 -179.2(8) . . . . ?
F3 C81 S1 O1 -57.7(10) . . . . ?
F2 C81 S1 O1 57.7(12) . . . . ?
F1 C81 S1 O2 -60.1(10) . . . . ?
F3 C81 S1 O2 61.4(10) . . . . ?
F2 C81 S1 O2 176.8(10) . . . . ?
F5 C80 S2 O5 -59.6(7) . . . . ?
F6 C80 S2 O5 62.4(7) . . . . ?
F4 C80 S2 O5 179.8(6) . . . . ?
F5 C80 S2 O4 178.3(6) . . . . ?
F6 C80 S2 O4 -59.7(7) . . . . ?
F4 C80 S2 O4 57.7(6) . . . . ?
F5 C80 S2 O6 60.2(7) . . . . ?
F6 C80 S2 O6 -177.8(6) . . . . ?
F4 C80 S2 O6 -60.4(6) . . . . ?

_refine_diff_density_max         2.067
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.083

_shelxl_version_number           2013-3


