#------------------------------------------------------------------------------
#$Date: 2022-09-06 12:51:50 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/73/1567329.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_1567329
loop_
_publ_author_name
'Font, Pau'
'Valdés, Hugo'
'Guisado-Barrios, Gregorio'
'Ribas, Xavi'
_publ_section_title
;
 Hemilabile MIC^N ligands allow oxidant-free Au(i)/Au(iii)
 arylation-lactonization of γ-alkenoic acids
;
_journal_issue                   32
_journal_name_full               'Chemical Science'
_journal_page_first              9351
_journal_page_last               9360
_journal_paper_doi               10.1039/D2SC01966C
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety
'0.89 (C38 H45 N4 O), 0.11 (C31 H38 N4 I), Sb F6'
_chemical_formula_sum            'C37.26 H44.26 F6 I0.11 N4 O0.89 Sb'
_chemical_formula_weight         811.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-03-31 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.35(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.29(4)
_cell_length_b                   16.44(5)
_cell_length_c                   19.22(6)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      22.8427
_cell_measurement_theta_min      3.0019
_cell_volume                     3807(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'PHOTON II'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            69569
_diffrn_reflns_theta_full        23.61
_diffrn_reflns_theta_max         23.61
_diffrn_reflns_theta_min         2.70
_diffrn_source_type              'Ceramic x-ray tube'
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1654
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0156P)²+22.5764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                4525
_reflns_number_total             5671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01966c2.cif
_cod_data_source_block           PFL3P79colorless_B
_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.

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

 Adding full bibliography for 1567327--1567338.cif.
;
_cod_original_cell_volume        3807.(19)
_cod_database_code               1567329
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I2 0.2942(5) 0.6334(5) 0.2035(3) 0.063(3) Uani d . P . 0.107(3) A 1
O O12 0.3413(5) 0.6246(5) 0.0206(3) 0.071(2) Uani d . P . 0.893(3) A 2
N N3 0.2944(4) 0.6983(3) 0.4134(2) 0.0283(11) Uani d . . . 1.0 . .
N N4 0.3806(4) 0.6478(3) 0.4256(3) 0.0316(12) Uani d . . . 1.0 . .
N N5 0.3914(4) 0.6242(3) 0.3617(3) 0.0301(12) Uani d . . . 1.0 . .
N N15 0.1351(5) 0.8228(4) 0.3482(3) 0.0431(14) Uani d . . . 1.0 . .
C C1 0.3148(5) 0.6572(4) 0.3084(3) 0.0286(14) Uani d . . . 1.0 . .
C C2 0.2507(5) 0.7064(4) 0.3429(3) 0.0285(14) Uani d . . . 1.0 . .
C C6 0.3189(5) 0.6441(3) 0.23285(19) 0.026(2) Uani d . P G 0.893(3) A 2
C C7 0.3431(5) 0.7111(2) 0.1944(2) 0.0373(18) Uani d . P G 0.893(3) A 2
H H7 0.355036 0.762792 0.216639 0.045 Uiso calc U P R 0.893(3) A 2
C C8 0.3499(4) 0.7023(3) 0.1235(2) 0.048(2) Uani d . P G 0.893(3) A 2
H H8 0.36642 0.74808 0.097197 0.057 Uiso calc U P R 0.893(3) A 2
C C9 0.3324(4) 0.6267(3) 0.09095(19) 0.046(2) Uani d . P G 0.893(3) A 2
C C10 0.3082(4) 0.5597(3) 0.1294(3) 0.052(2) Uani d . P G 0.893(3) A 2
H H10 0.296308 0.50799 0.107158 0.062 Uiso calc U P R 0.893(3) A 2
C C11 0.3015(5) 0.5685(3) 0.2003(3) 0.045(2) Uani d . P G 0.893(3) A 2
H H11 0.284923 0.5227 0.226601 0.054 Uiso calc U P R 0.893(3) A 2
C C13 0.3220(11) 0.5521(8) -0.0193(7) 0.113(5) Uani d . P . 0.893(3) A 2
H H13A 0.32565 0.563333 -0.06888 0.169 Uiso calc U P R 0.893(3) A 2
H H13B 0.248337 0.53085 -0.016877 0.169 Uiso calc U P R 0.893(3) A 2
H H13C 0.378573 0.511774 0.000118 0.169 Uiso calc U P R 0.893(3) A 2
C C14 0.1458(5) 0.7517(4) 0.3171(3) 0.0322(15) Uani d . . . 1.0 . .
C C16 0.0355(6) 0.8598(5) 0.3306(4) 0.0498(19) Uani d . . . 1.0 . .
H H16 0.025485 0.910671 0.351963 0.06 Uiso calc U . R 1.0 . .
C C17 -0.0511(6) 0.8277(5) 0.2836(4) 0.0490(19) Uani d . . . 1.0 . .
H H17 -0.12069 0.854865 0.274239 0.059 Uiso calc U . R 1.0 . .
C C18 -0.0377(6) 0.7565(5) 0.2502(4) 0.054(2) Uani d . . . 1.0 . .
H H18 -0.096994 0.734191 0.216338 0.064 Uiso calc U . R 1.0 . .
C C19 0.0648(5) 0.7168(4) 0.2665(3) 0.0379(16) Uani d . . . 1.0 . .
H H19 0.077921 0.667653 0.243427 0.045 Uiso calc U . R 1.0 . .
C C20 0.2640(5) 0.7371(4) 0.4750(3) 0.0325(15) Uani d . . . 1.0 . .
C C21 0.3341(5) 0.7989(4) 0.5076(3) 0.0395(16) Uani d . . . 1.0 . .
C C22 0.3052(7) 0.8350(6) 0.5664(4) 0.067(3) Uani d . . . 1.0 . .
H H22 0.350068 0.87729 0.590589 0.08 Uiso calc U . R 1.0 . .
C C23 0.2118(7) 0.8102(7) 0.5902(4) 0.083(3) Uani d . . . 1.0 . .
H H23 0.193404 0.835612 0.630718 0.1 Uiso calc U . R 1.0 . .
C C24 0.1454(7) 0.7500(7) 0.5566(4) 0.075(3) Uani d . . . 1.0 . .
H H24 0.081422 0.734573 0.574231 0.09 Uiso calc U . R 1.0 . .
C C25 0.1685(5) 0.7104(5) 0.4972(3) 0.0418(18) Uani d . . . 1.0 . .
C C26 0.4353(6) 0.8293(4) 0.4807(4) 0.0472(18) Uani d . . . 1.0 . .
H H26 0.449161 0.790733 0.443181 0.057 Uiso calc U . R 1.0 . .
C C27 0.4130(9) 0.9132(6) 0.4466(5) 0.090(3) Uani d . . . 1.0 . .
H H27A 0.479065 0.931925 0.429824 0.135 Uiso calc U . R 1.0 . .
H H27B 0.395288 0.951777 0.481614 0.135 Uiso calc U . R 1.0 . .
H H27C 0.350246 0.909807 0.406335 0.135 Uiso calc U . R 1.0 . .
C C28 0.5386(6) 0.8304(5) 0.5391(4) 0.061(2) Uani d . . . 1.0 . .
H H28A 0.6031 0.845233 0.518816 0.091 Uiso calc U . R 1.0 . .
H H28B 0.550208 0.776356 0.560754 0.091 Uiso calc U . R 1.0 . .
H H28C 0.529167 0.870346 0.575257 0.091 Uiso calc U . R 1.0 . .
C C29 0.0971(5) 0.6425(5) 0.4601(4) 0.0453(18) Uani d . . . 1.0 . .
H H29 0.108989 0.64014 0.410107 0.054 Uiso calc U . R 1.0 . .
C C30 0.1305(6) 0.5607(5) 0.4940(4) 0.056(2) Uani d . . . 1.0 . .
H H30A 0.085163 0.517826 0.467158 0.084 Uiso calc U . R 1.0 . .
H H30B 0.118863 0.560846 0.543033 0.084 Uiso calc U . R 1.0 . .
H H30C 0.209004 0.550501 0.493874 0.084 Uiso calc U . R 1.0 . .
C C31 -0.0268(6) 0.6575(5) 0.4570(5) 0.068(3) Uani d . . . 1.0 . .
H H31A -0.046945 0.711551 0.437128 0.102 Uiso calc U . R 1.0 . .
H H31B -0.042489 0.654364 0.505002 0.102 Uiso calc U . R 1.0 . .
H H31C -0.070312 0.616109 0.426957 0.102 Uiso calc U . R 1.0 . .
C C32 0.4800(5) 0.5671(4) 0.3563(3) 0.0348(15) Uani d . . . 1.0 . .
C C33 0.4620(6) 0.4851(4) 0.3701(3) 0.0402(17) Uani d . . . 1.0 . .
C C34 0.5516(6) 0.4333(4) 0.3693(4) 0.0450(18) Uani d . . . 1.0 . .
H H34 0.544245 0.376951 0.378265 0.054 Uiso calc U . R 1.0 . .
C C35 0.6501(6) 0.4622(5) 0.3559(4) 0.0485(19) Uani d . . . 1.0 . .
H H35 0.709825 0.425522 0.355626 0.058 Uiso calc U . R 1.0 . .
C C36 0.6638(6) 0.5441(5) 0.3427(3) 0.0469(19) Uani d . . . 1.0 . .
H H36 0.732752 0.562428 0.333209 0.056 Uiso calc U . R 1.0 . .
C C37 0.5790(5) 0.5999(4) 0.3431(3) 0.0360(16) Uani d . . . 1.0 . .
C C38 0.3530(5) 0.4533(4) 0.3845(3) 0.0376(16) Uani d . . . 1.0 . .
H H38 0.297633 0.498497 0.375385 0.045 Uiso calc U . R 1.0 . .
C C39 0.3085(6) 0.3827(5) 0.3355(4) 0.056(2) Uani d . . . 1.0 . .
H H39A 0.303057 0.399346 0.286002 0.084 Uiso calc U . R 1.0 . .
H H39B 0.234883 0.367114 0.343341 0.084 Uiso calc U . R 1.0 . .
H H39C 0.359028 0.336157 0.345764 0.084 Uiso calc U . R 1.0 . .
C C40 0.3653(6) 0.4278(5) 0.4618(4) 0.0516(19) Uani d . . . 1.0 . .
H H40A 0.294005 0.407339 0.470125 0.077 Uiso calc U . R 1.0 . .
H H40B 0.388311 0.474743 0.492612 0.077 Uiso calc U . R 1.0 . .
H H40C 0.421382 0.384833 0.472539 0.077 Uiso calc U . R 1.0 . .
C C41 0.5950(5) 0.6896(5) 0.3304(4) 0.0446(18) Uani d . . . 1.0 . .
H H41 0.521176 0.716852 0.325685 0.054 Uiso calc U . R 1.0 . .
C C42 0.6363(7) 0.7027(6) 0.2605(4) 0.069(3) Uani d . . . 1.0 . .
H H42A 0.584648 0.677005 0.221362 0.104 Uiso calc U . R 1.0 . .
H H42B 0.710086 0.678393 0.264483 0.104 Uiso calc U . R 1.0 . .
H H42C 0.640529 0.761148 0.251292 0.104 Uiso calc U . R 1.0 . .
C C43 0.6733(6) 0.7285(5) 0.3916(5) 0.061(2) Uani d . . . 1.0 . .
H H43A 0.746945 0.703785 0.39649 0.091 Uiso calc U . R 1.0 . .
H H43B 0.645322 0.720188 0.435439 0.091 Uiso calc U . R 1.0 . .
H H43C 0.67847 0.786967 0.382715 0.091 Uiso calc U . R 1.0 . .
Sb Sb1S -0.03265(5) 0.46760(4) 0.25616(3) 0.0564(2) Uani d . . . 1.0 . .
F F2S 0.1056(4) 0.5141(3) 0.2921(3) 0.0760(15) Uani d . . . 1.0 . .
F F3S -0.0974(5) 0.5546(4) 0.2925(5) 0.162(4) Uani d . . . 1.0 . .
F F4S -0.1707(5) 0.4222(4) 0.2231(5) 0.163(4) Uani d . . . 1.0 . .
F F5S 0.0333(4) 0.3806(3) 0.2199(3) 0.0736(14) Uani d . . . 1.0 . .
F F6S -0.0177(9) 0.4080(5) 0.3395(3) 0.182(5) Uani d . . . 1.0 . .
F F7S -0.0371(7) 0.5256(4) 0.1750(3) 0.124(3) Uani d . . . 1.0 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 O12 C13 . . 121.0(8) ?
N4 N3 C2 . . 112.4(5) ?
N4 N3 C20 . . 117.0(5) ?
C2 N3 C20 . . 130.6(5) ?
N5 N4 N3 . . 104.0(4) ?
N4 N5 C1 . . 113.8(5) ?
N4 N5 C32 . . 118.0(5) ?
C1 N5 C32 . . 128.3(5) ?
C14 N15 C16 . . 116.6(6) ?
N5 C1 C2 . . 104.3(5) ?
N5 C1 C6 . . 122.0(5) ?
C2 C1 C6 . . 133.4(5) ?
N5 C1 I2 . . 127.4(5) ?
C2 C1 I2 . . 128.2(5) ?
N3 C2 C1 . . 105.6(5) ?
N3 C2 C14 . . 121.8(5) ?
C1 C2 C14 . . 132.1(6) ?
C7 C6 C11 . . 120.0 ?
C7 C6 C1 . . 117.4(4) ?
C11 C6 C1 . . 122.6(4) ?
C8 C7 C6 . . 120.0 ?
C8 C7 H7 . . 120.0 ?
C6 C7 H7 . . 120.0 ?
C7 C8 C9 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C9 C8 H8 . . 120.0 ?
O12 C9 C8 . . 115.3(5) ?
O12 C9 C10 . . 124.7(5) ?
C8 C9 C10 . . 120.0 ?
C11 C10 C9 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C10 C11 C6 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C6 C11 H11 . . 120.0 ?
O12 C13 H13A . . 109.5 ?
O12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
O12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N15 C14 C19 . . 124.3(6) ?
N15 C14 C2 . . 116.5(6) ?
C19 C14 C2 . . 119.1(6) ?
N15 C16 C17 . . 123.0(7) ?
N15 C16 H16 . . 118.5 ?
C17 C16 H16 . . 118.5 ?
C16 C17 C18 . . 119.7(7) ?
C16 C17 H17 . . 120.1 ?
C18 C17 H17 . . 120.1 ?
C17 C18 C19 . . 118.9(7) ?
C17 C18 H18 . . 120.6 ?
C19 C18 H18 . . 120.6 ?
C14 C19 C18 . . 117.3(7) ?
C14 C19 H19 . . 121.4 ?
C18 C19 H19 . . 121.4 ?
C25 C20 C21 . . 124.9(6) ?
C25 C20 N3 . . 118.4(6) ?
C21 C20 N3 . . 116.7(5) ?
C22 C21 C20 . . 116.3(6) ?
C22 C21 C26 . . 119.7(7) ?
C20 C21 C26 . . 124.0(6) ?
C23 C22 C21 . . 120.6(8) ?
C23 C22 H22 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
C24 C23 C22 . . 121.2(7) ?
C24 C23 H23 . . 119.4 ?
C22 C23 H23 . . 119.4 ?
C23 C24 C25 . . 121.9(7) ?
C23 C24 H24 . . 119.0 ?
C25 C24 H24 . . 119.0 ?
C24 C25 C20 . . 115.0(7) ?
C24 C25 C29 . . 122.7(6) ?
C20 C25 C29 . . 122.3(6) ?
C28 C26 C21 . . 111.9(6) ?
C28 C26 C27 . . 111.0(7) ?
C21 C26 C27 . . 110.6(7) ?
C28 C26 H26 . . 107.7 ?
C21 C26 H26 . . 107.7 ?
C27 C26 H26 . . 107.7 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
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 ?
C25 C29 C30 . . 111.7(6) ?
C25 C29 C31 . . 112.3(7) ?
C30 C29 C31 . . 110.0(6) ?
C25 C29 H29 . . 107.5 ?
C30 C29 H29 . . 107.5 ?
C31 C29 H29 . . 107.5 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 C31 H31A . . 109.5 ?
C29 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C29 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C37 C32 C33 . . 125.5(6) ?
C37 C32 N5 . . 116.9(6) ?
C33 C32 N5 . . 117.3(6) ?
C34 C33 C32 . . 115.6(7) ?
C34 C33 C38 . . 121.4(7) ?
C32 C33 C38 . . 123.1(6) ?
C35 C34 C33 . . 121.3(7) ?
C35 C34 H34 . . 119.4 ?
C33 C34 H34 . . 119.4 ?
C34 C35 C36 . . 120.9(7) ?
C34 C35 H35 . . 119.5 ?
C36 C35 H35 . . 119.5 ?
C35 C36 C37 . . 121.5(7) ?
C35 C36 H36 . . 119.3 ?
C37 C36 H36 . . 119.3 ?
C36 C37 C32 . . 115.2(7) ?
C36 C37 C41 . . 121.4(6) ?
C32 C37 C41 . . 123.4(6) ?
C33 C38 C40 . . 110.6(5) ?
C33 C38 C39 . . 111.9(6) ?
C40 C38 C39 . . 110.3(6) ?
C33 C38 H38 . . 108.0 ?
C40 C38 H38 . . 108.0 ?
C39 C38 H38 . . 108.0 ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
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 ?
C43 C41 C37 . . 111.7(6) ?
C43 C41 C42 . . 110.5(7) ?
C37 C41 C42 . . 110.7(6) ?
C43 C41 H41 . . 107.9 ?
C37 C41 H41 . . 107.9 ?
C42 C41 H41 . . 107.9 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
F7S Sb1S F3S . . 88.6(4) ?
F7S Sb1S F5S . . 91.4(3) ?
F3S Sb1S F5S . . 179.6(3) ?
F7S Sb1S F4S . . 92.6(4) ?
F3S Sb1S F4S . . 90.5(3) ?
F5S Sb1S F4S . . 90.0(3) ?
F7S Sb1S F6S . . 176.1(4) ?
F3S Sb1S F6S . . 93.4(5) ?
F5S Sb1S F6S . . 86.6(4) ?
F4S Sb1S F6S . . 90.7(4) ?
F7S Sb1S F2S . . 88.5(3) ?
F3S Sb1S F2S . . 88.3(3) ?
F5S Sb1S F2S . . 91.3(3) ?
F4S Sb1S F2S . . 178.3(3) ?
F6S Sb1S F2S . . 88.2(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I2 C1 . 2.020(10) ?
O12 C9 . 1.379(8) ?
O12 C13 . 1.412(13) ?
N3 N4 . 1.329(7) ?
N3 C2 . 1.363(8) ?
N3 C20 . 1.457(8) ?
N4 N5 . 1.320(7) ?
N5 C1 . 1.359(8) ?
N5 C32 . 1.457(8) ?
N15 C14 . 1.331(9) ?
N15 C16 . 1.350(9) ?
C1 C2 . 1.386(9) ?
C1 C6 . 1.478(8) ?
C2 C14 . 1.487(9) ?
C6 C7 . 1.39 ?
C6 C11 . 1.39 ?
C7 C8 . 1.39 ?
C7 H7 . 0.95 ?
C8 C9 . 1.39 ?
C8 H8 . 0.95 ?
C9 C10 . 1.39 ?
C10 C11 . 1.39 ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 C19 . 1.373(9) ?
C16 C17 . 1.359(11) ?
C16 H16 . 0.95 ?
C17 C18 . 1.361(11) ?
C17 H17 . 0.95 ?
C18 C19 . 1.399(10) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C25 . 1.396(9) ?
C20 C21 . 1.399(9) ?
C21 C22 . 1.383(10) ?
C21 C26 . 1.521(10) ?
C22 C23 . 1.377(11) ?
C22 H22 . 0.95 ?
C23 C24 . 1.363(12) ?
C23 H23 . 0.95 ?
C24 C25 . 1.391(11) ?
C24 H24 . 0.95 ?
C25 C29 . 1.510(10) ?
C26 C28 . 1.520(10) ?
C26 C27 . 1.530(12) ?
C26 H26 . 1.0 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C30 . 1.516(11) ?
C29 C31 . 1.533(10) ?
C29 H29 . 1.0 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 C37 . 1.399(10) ?
C32 C33 . 1.401(10) ?
C33 C34 . 1.394(10) ?
C33 C38 . 1.513(10) ?
C34 C35 . 1.372(11) ?
C34 H34 . 0.95 ?
C35 C36 . 1.387(11) ?
C35 H35 . 0.95 ?
C36 C37 . 1.391(9) ?
C36 H36 . 0.95 ?
C37 C41 . 1.513(11) ?
C38 C40 . 1.524(10) ?
C38 C39 . 1.527(10) ?
C38 H38 . 1.0 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 C43 . 1.509(11) ?
C41 C42 . 1.541(10) ?
C41 H41 . 1.0 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
Sb1S F7S . 1.820(7) ?
Sb1S F3S . 1.841(6) ?
Sb1S F5S . 1.847(6) ?
Sb1S F4S . 1.848(7) ?
Sb1S F6S . 1.856(8) ?
Sb1S F2S . 1.867(6) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 N3 N4 N5 . . . . 0.3(6) ?
C20 N3 N4 N5 . . . . -177.9(5) ?
N3 N4 N5 C1 . . . . -0.4(6) ?
N3 N4 N5 C32 . . . . -179.7(5) ?
N4 N5 C1 C2 . . . . 0.4(7) ?
C32 N5 C1 C2 . . . . 179.5(6) ?
N4 N5 C1 C6 . . . . 174.5(5) ?
C32 N5 C1 C6 . . . . -6.3(9) ?
N4 N5 C1 I2 . . . . -176.0(5) ?
C32 N5 C1 I2 . . . . 3.1(10) ?
N4 N3 C2 C1 . . . . -0.1(7) ?
C20 N3 C2 C1 . . . . 177.8(6) ?
N4 N3 C2 C14 . . . . 172.5(5) ?
C20 N3 C2 C14 . . . . -9.5(9) ?
N5 C1 C2 N3 . . . . -0.1(6) ?
C6 C1 C2 N3 . . . . -173.3(6) ?
I2 C1 C2 N3 . . . . 176.2(5) ?
N5 C1 C2 C14 . . . . -171.7(6) ?
C6 C1 C2 C14 . . . . 15.1(11) ?
I2 C1 C2 C14 . . . . 4.7(11) ?
N5 C1 C6 C7 . . . . -112.1(6) ?
C2 C1 C6 C7 . . . . 60.1(8) ?
N5 C1 C6 C11 . . . . 66.8(7) ?
C2 C1 C6 C11 . . . . -121.0(7) ?
C11 C6 C7 C8 . . . . 0 ?
C1 C6 C7 C8 . . . . 179.0(5) ?
C6 C7 C8 C9 . . . . 0 ?
C13 O12 C9 C8 . . . . -177.9(7) ?
C13 O12 C9 C10 . . . . 2.2(10) ?
C7 C8 C9 O12 . . . . -179.9(5) ?
C7 C8 C9 C10 . . . . 0 ?
O12 C9 C10 C11 . . . . 179.8(6) ?
C8 C9 C10 C11 . . . . 0 ?
C9 C10 C11 C6 . . . . 0 ?
C7 C6 C11 C10 . . . . 0 ?
C1 C6 C11 C10 . . . . -178.9(6) ?
C16 N15 C14 C19 . . . . 3.4(9) ?
C16 N15 C14 C2 . . . . -172.9(6) ?
N3 C2 C14 N15 . . . . 44.6(8) ?
C1 C2 C14 N15 . . . . -145.0(7) ?
N3 C2 C14 C19 . . . . -132.0(6) ?
C1 C2 C14 C19 . . . . 38.5(10) ?
C14 N15 C16 C17 . . . . 0.0(10) ?
N15 C16 C17 C18 . . . . -2.5(11) ?
C16 C17 C18 C19 . . . . 1.7(11) ?
N15 C14 C19 C18 . . . . -4.2(10) ?
C2 C14 C19 C18 . . . . 172.1(6) ?
C17 C18 C19 C14 . . . . 1.5(10) ?
N4 N3 C20 C25 . . . . -106.4(7) ?
C2 N3 C20 C25 . . . . 75.7(9) ?
N4 N3 C20 C21 . . . . 73.3(8) ?
C2 N3 C20 C21 . . . . -104.5(8) ?
C25 C20 C21 C22 . . . . 0.3(11) ?
N3 C20 C21 C22 . . . . -179.5(6) ?
C25 C20 C21 C26 . . . . -177.5(7) ?
N3 C20 C21 C26 . . . . 2.7(10) ?
C20 C21 C22 C23 . . . . -0.1(13) ?
C26 C21 C22 C23 . . . . 177.9(8) ?
C21 C22 C23 C24 . . . . -0.2(16) ?
C22 C23 C24 C25 . . . . 0.3(16) ?
C23 C24 C25 C20 . . . . -0.1(13) ?
C23 C24 C25 C29 . . . . 178.9(9) ?
C21 C20 C25 C24 . . . . -0.2(11) ?
N3 C20 C25 C24 . . . . 179.6(7) ?
C21 C20 C25 C29 . . . . -179.2(6) ?
N3 C20 C25 C29 . . . . 0.5(10) ?
C22 C21 C26 C28 . . . . 53.4(10) ?
C20 C21 C26 C28 . . . . -128.9(7) ?
C22 C21 C26 C27 . . . . -71.0(10) ?
C20 C21 C26 C27 . . . . 106.8(9) ?
C24 C25 C29 C30 . . . . -85.9(10) ?
C20 C25 C29 C30 . . . . 93.0(8) ?
C24 C25 C29 C31 . . . . 38.2(10) ?
C20 C25 C29 C31 . . . . -142.8(7) ?
N4 N5 C32 C37 . . . . -96.8(7) ?
C1 N5 C32 C37 . . . . 84.1(8) ?
N4 N5 C32 C33 . . . . 78.3(7) ?
C1 N5 C32 C33 . . . . -100.8(7) ?
C37 C32 C33 C34 . . . . -1.0(10) ?
N5 C32 C33 C34 . . . . -175.6(5) ?
C37 C32 C33 C38 . . . . 179.5(6) ?
N5 C32 C33 C38 . . . . 4.9(9) ?
C32 C33 C34 C35 . . . . 0.1(9) ?
C38 C33 C34 C35 . . . . 179.6(6) ?
C33 C34 C35 C36 . . . . 0.1(10) ?
C34 C35 C36 C37 . . . . 0.5(10) ?
C35 C36 C37 C32 . . . . -1.2(9) ?
C35 C36 C37 C41 . . . . 178.6(6) ?
C33 C32 C37 C36 . . . . 1.5(10) ?
N5 C32 C37 C36 . . . . 176.2(5) ?
C33 C32 C37 C41 . . . . -178.3(6) ?
N5 C32 C37 C41 . . . . -3.6(9) ?
C34 C33 C38 C40 . . . . 70.5(8) ?
C32 C33 C38 C40 . . . . -110.1(7) ?
C34 C33 C38 C39 . . . . -53.0(8) ?
C32 C33 C38 C39 . . . . 126.5(7) ?
C36 C37 C41 C43 . . . . -69.9(8) ?
C32 C37 C41 C43 . . . . 109.8(7) ?
C36 C37 C41 C42 . . . . 53.7(8) ?
C32 C37 C41 C42 . . . . -126.5(7) ?
