#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:30:51 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708018
loop_
_publ_author_name
'Tidwell, John R.'
'Dutton, Jason L.'
'Martin, Caleb D.'
_publ_section_title
;
 Antimony diiminopyridine complexes
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              11716
_journal_page_last               11719
_journal_paper_doi               10.1039/D1DT02085D
_journal_volume                  50
_journal_year                    2021
_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
_chemical_name_systematic        2CH3
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-06-22 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.4215(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5725(7)
_cell_length_b                   15.1574(7)
_cell_length_c                   16.5994(7)
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.40
_cell_volume                     4241.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            228261
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.558
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   PSIabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_recrystallization_method 'Vapor Diffusion benzene/toluene'
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10096
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0440P)²+4.7769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9154
_reflns_number_total             10096
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02085d1.cif
_cod_data_source_block           2CH3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_atom_sites_solution_primary' value 'DIRECT METHODS' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7708018--7708020.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708018
_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. 
;
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.924
_shelxl_version_number           2013-3
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'
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 . . .
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'
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_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_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) . . . . ?
