#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:30:51 +0200 (lun 06 de sep de 2021) $
#$Revision: 268814 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/80/7708019.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_7708019
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         '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
_chemical_name_systematic        2Ph
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4978(2)
_cell_length_b                   17.5189(4)
_cell_length_c                   26.3589(8)
_cell_measurement_reflns_used    9375
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.64
_cell_volume                     4385.88(19)
_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 0.993
_diffrn_measured_fraction_theta_max 0.996
_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  0.0681
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            137505
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.025
_diffrn_reflns_theta_min         2.450
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_recrystallization_method 'Vapor Diffusion DCM/toluene'
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.355
_exptl_crystal_size_min          0.302
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.091
_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)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         15183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0406
_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)+(0.0466P)²+3.8943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                14599
_reflns_number_total             15183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02085d1.cif
_cod_data_source_block           2Ph
_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_database_code               7708019
_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   0.744
_shelx_estimated_absorpt_t_max   0.783
_shelxl_version_number           2013-3
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'
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 . . . . .
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'
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_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_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) . . . . ?
