#------------------------------------------------------------------------------
#$Date: 2017-10-05 10:45:02 +0300 (Thu, 05 Oct 2017) $
#$Revision: 201756 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/69/1546949.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_1546949
loop_
_publ_author_name
'Panchal, Santosh P.'
'Anand, Venkataramanarao G.'
_publ_section_title
;
 Oxidative Transformation of a Tetrathia S-Confused Isophlorin into
 Porphyrin Cation.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4854
_journal_page_last               4857
_journal_paper_doi               10.1021/acs.orglett.7b02317
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C44 H7 F20 S4, Cl6 Sb, 4(C2 H3 N), O'
_chemical_formula_sum            'C52 H19 Cl6 F20 N4 O S4 Sb'
_chemical_formula_weight         1558.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.915(4)
_cell_angle_beta                 105.079(4)
_cell_angle_gamma                92.619(3)
_cell_formula_units_Z            2
_cell_length_a                   13.599(2)
_cell_length_b                   14.523(2)
_cell_length_c                   15.318(2)
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.25
_cell_volume                     2916.8(7)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53394
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.439
_diffrn_reflns_theta_min         1.995
_exptl_absorpt_coefficient_mu    0.999
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         14497
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0332
_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)+(0.0418P)²+2.6362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11971
_reflns_number_total             14716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol7b02317_si_004.cif
_cod_data_source_block           11
_cod_depositor_comments          'Adding full bibliography for 1546949.cif.'
_cod_database_code               1546949
_shelx_shelxl_version_number     2014/7
_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.5000 0.0000 0.5000 0.01572(6) Uani 1 2 d S . P . .
Sb2 Sb 1.0000 0.5000 0.5000 0.01843(6) Uani 1 2 d S . P . .
S2 S 0.70741(4) 0.69297(4) 0.43603(4) 0.01378(11) Uani 1 1 d . . . . .
S3 S 0.63591(4) 0.59519(4) 0.56951(4) 0.01385(11) Uani 1 1 d . . . . .
S4 S 0.62782(4) 0.46746(4) 0.42466(4) 0.01399(11) Uani 1 1 d . . . . .
C2 C 0.69174(17) 0.65058(15) 0.23042(15) 0.0149(4) Uani 1 1 d . . . . .
C3 C 0.69194(16) 0.56795(15) 0.27573(15) 0.0140(4) Uani 1 1 d . . . . .
H3 H 0.7260 0.5632 0.3379 0.017 Uiso 1 1 calc R U . . .
C4 C 0.63877(17) 0.49265(15) 0.22364(15) 0.0156(4) Uani 1 1 d . . . . .
C1 C 0.6411(9) 0.6360(8) 0.1336(6) 0.028(3) Uani 0.7 1 d D U P A 1
O1 O 0.62627(18) 0.69016(17) 0.07241(17) 0.0274(5) Uani 0.8 1 d D U P A 1
S1 S 0.59041(19) 0.51766(14) 0.11018(15) 0.0166(4) Uani 0.7 1 d . . P A 1
S1' S 0.6359(4) 0.6391(3) 0.1153(4) 0.0261(11) Uani 0.3 1 d . . P A 2
O1' O 0.5670(7) 0.4736(6) 0.0599(7) 0.028(2) Uani 0.2 1 d D U P A 2
C1' C 0.602(2) 0.5230(17) 0.1236(14) 0.027(7) Uani 0.3 1 d D U P A 2
C5 C 0.61795(16) 0.40404(15) 0.25238(15) 0.0145(4) Uani 1 1 d . . . . .
C6 C 0.58462(17) 0.32818(15) 0.18243(15) 0.0151(4) Uani 1 1 d . . . . .
C7 C 0.64865(17) 0.29788(15) 0.13217(16) 0.0182(5) Uani 1 1 d . . . . .
C8 C 0.61830(19) 0.22936(16) 0.06607(17) 0.0211(5) Uani 1 1 d . . . . .
C9 C 0.5212(2) 0.18876(16) 0.04967(17) 0.0230(5) Uani 1 1 d . . . . .
C10 C 0.45558(19) 0.21714(18) 0.09781(17) 0.0241(5) Uani 1 1 d . . . . .
C11 C 0.48704(18) 0.28624(17) 0.16354(16) 0.0197(5) Uani 1 1 d . . . . .
C12 C 0.62103(16) 0.38294(15) 0.34195(15) 0.0155(4) Uani 1 1 d . . . . .
C13 C 0.61665(18) 0.29485(16) 0.37840(16) 0.0185(5) Uani 1 1 d . . . . .
H01F H 0.6107 0.2392 0.3435 0.022 Uiso 1 1 calc R U . . .
C14 C 0.62184(17) 0.29693(15) 0.46898(16) 0.0176(5) Uani 1 1 d . . . . .
H013 H 0.6198 0.2427 0.5025 0.021 Uiso 1 1 calc R U . . .
C15 C 0.63053(16) 0.38695(15) 0.50836(15) 0.0152(4) Uani 1 1 d . . . . .
C16 C 0.64800(16) 0.41002(15) 0.60084(15) 0.0141(4) Uani 1 1 d . . . . .
C17 C 0.65974(16) 0.33390(15) 0.66602(15) 0.0155(4) Uani 1 1 d . . . . .
C18 C 0.73724(18) 0.27248(16) 0.67764(16) 0.0189(5) Uani 1 1 d . . . . .
C19 C 0.74480(18) 0.20164(16) 0.73730(17) 0.0207(5) Uani 1 1 d . . . . .
C20 C 0.6744(2) 0.18996(16) 0.78716(16) 0.0212(5) Uani 1 1 d . . . . .
C21 C 0.59737(18) 0.25051(16) 0.77846(16) 0.0190(5) Uani 1 1 d . . . . .
C22 C 0.59176(17) 0.32106(15) 0.71920(16) 0.0162(4) Uani 1 1 d . . . . .
C23 C 0.66510(16) 0.50070(15) 0.63695(15) 0.0145(4) Uani 1 1 d . . . . .
C24 C 0.72558(17) 0.53045(16) 0.72386(16) 0.0164(4) Uani 1 1 d . . . . .
H01O H 0.7418 0.4911 0.7740 0.020 Uiso 1 1 calc R U . . .
C25 C 0.75830(17) 0.62171(16) 0.72834(16) 0.0170(4) Uani 1 1 d . . . . .
H019 H 0.8000 0.6516 0.7817 0.020 Uiso 1 1 calc R U . . .
C26 C 0.72368(16) 0.66658(15) 0.64559(15) 0.0146(4) Uani 1 1 d . . . . .
C27 C 0.76563(16) 0.74753(15) 0.61761(16) 0.0151(4) Uani 1 1 d . . . . .
C28 C 0.82771(18) 0.81165(15) 0.69004(15) 0.0170(5) Uani 1 1 d . . . . .
C29 C 0.78132(19) 0.85896(16) 0.74636(16) 0.0201(5) Uani 1 1 d . . . . .
C30 C 0.8373(2) 0.91992(16) 0.81374(17) 0.0259(6) Uani 1 1 d . . . . .
C31 C 0.9405(2) 0.93326(18) 0.82505(19) 0.0317(6) Uani 1 1 d . . . . .
C32 C 0.9880(2) 0.88645(19) 0.77112(19) 0.0305(6) Uani 1 1 d . . . . .
C33 C 0.93219(19) 0.82641(17) 0.70388(17) 0.0229(5) Uani 1 1 d . . . . .
C34 C 0.76199(17) 0.76749(15) 0.52757(16) 0.0154(4) Uani 1 1 d . . . . .
C35 C 0.80969(17) 0.84499(15) 0.49703(16) 0.0177(5) Uani 1 1 d . . . . .
H01X H 0.8432 0.8947 0.5362 0.021 Uiso 1 1 calc R U . . .
C36 C 0.80343(17) 0.84213(15) 0.40663(16) 0.0173(5) Uani 1 1 d . . . . .
H01L H 0.8319 0.8894 0.3771 0.021 Uiso 1 1 calc R U . . .
C37 C 0.75028(16) 0.76163(14) 0.36101(16) 0.0145(4) Uani 1 1 d . . . . .
C38 C 0.72935(17) 0.73873(15) 0.26826(16) 0.0149(4) Uani 1 1 d . . . . .
C39 C 0.74436(17) 0.81408(14) 0.20766(15) 0.0151(4) Uani 1 1 d . . . . .
C40 C 0.69492(18) 0.89645(15) 0.20594(16) 0.0174(5) Uani 1 1 d . . . . .
C41 C 0.70725(19) 0.96593(15) 0.14880(16) 0.0195(5) Uani 1 1 d . . . . .
C42 C 0.76748(19) 0.95478(16) 0.09061(16) 0.0194(5) Uani 1 1 d . . . . .
C43 C 0.81707(18) 0.87357(16) 0.09016(16) 0.0192(5) Uani 1 1 d . . . . .
C44 C 0.80557(17) 0.80574(15) 0.14840(16) 0.0166(4) Uani 1 1 d . . . . .
C45 C 0.0195(2) 0.7337(2) -0.0424(2) 0.0328(6) Uani 1 1 d . . . . .
C46 C 0.0952(2) 0.7794(2) 0.0323(2) 0.0436(8) Uani 1 1 d . . . . .
H02A H 0.1568 0.7441 0.0468 0.065 Uiso 1 1 calc R U . . .
H02B H 0.0677 0.7832 0.0853 0.065 Uiso 1 1 calc R U . . .
H02C H 0.1121 0.8416 0.0151 0.065 Uiso 1 1 calc R U . . .
C47 C 0.9341(3) 0.4921(3) 0.1869(3) 0.0630(11) Uani 1 1 d . . . . .
H02I H 0.8826 0.4761 0.1302 0.094 Uiso 1 1 calc R U . . .
H02J H 0.9032 0.5272 0.2271 0.094 Uiso 1 1 calc R U . . .
H02K H 0.9606 0.4356 0.2163 0.094 Uiso 1 1 calc R U . . .
C48 C 1.0156(3) 0.5467(3) 0.1680(3) 0.0587(10) Uani 1 1 d . . . . .
C49 C 0.8791(3) 0.1409(2) 0.4860(3) 0.0533(10) Uani 1 1 d . . . . .
H02D H 0.8942 0.1236 0.4290 0.080 Uiso 1 1 calc R U . . .
H02E H 0.9008 0.2057 0.5015 0.080 Uiso 1 1 calc R U . . .
H02F H 0.8056 0.1323 0.4794 0.080 Uiso 1 1 calc R U . . .
C50 C 0.9331(3) 0.0834(2) 0.5571(3) 0.0448(8) Uani 1 1 d . . . . .
C51 C 0.7756(5) 0.5638(4) 0.9652(4) 0.0868(16) Uani 1 1 d . . . . .
H02M H 0.8383 0.5653 0.9448 0.130 Uiso 1 1 calc R U . . .
H02N H 0.7926 0.5789 1.0302 0.130 Uiso 1 1 calc R U . . .
H02O H 0.7297 0.6091 0.9322 0.130 Uiso 1 1 calc R U . . .
C52 C 0.7259(5) 0.4725(4) 0.9480(4) 0.0844(16) Uani 1 1 d . . . . .
Cl1 Cl 0.46344(6) -0.06724(4) 0.62725(5) 0.03191(15) Uani 1 1 d . . . . .
Cl2 Cl 0.67434(4) 0.02191(4) 0.57990(5) 0.02966(15) Uani 1 1 d . . . . .
Cl3 Cl 0.46805(4) 0.14542(4) 0.55588(4) 0.02224(12) Uani 1 1 d . . . . .
Cl6 Cl 0.87356(4) 0.40406(4) 0.39934(5) 0.02619(14) Uani 1 1 d . . . . .
Cl7 Cl 0.95071(4) 0.62848(4) 0.40793(5) 0.02639(14) Uani 1 1 d . . . . .
Cl10 Cl 0.88373(4) 0.53424(4) 0.58436(5) 0.02622(13) Uani 1 1 d . . . . .
F1 F 0.42050(11) 0.31555(11) 0.20704(11) 0.0303(4) Uani 1 1 d . . . . .
F2 F 0.36054(13) 0.17966(13) 0.08008(12) 0.0392(4) Uani 1 1 d . . . . .
F3 F 0.49112(13) 0.12194(11) -0.01398(11) 0.0341(4) Uani 1 1 d . . . . .
F4 F 0.68197(13) 0.20051(11) 0.02017(11) 0.0327(4) Uani 1 1 d . . . . .
F5 F 0.74385(11) 0.33492(10) 0.14815(11) 0.0281(3) Uani 1 1 d . . . . .
F6 F 0.85527(11) 0.72792(9) 0.14679(10) 0.0242(3) Uani 1 1 d . . . . .
F7 F 0.87439(12) 0.86123(10) 0.03254(10) 0.0260(3) Uani 1 1 d . . . . .
F8 F 0.77817(13) 1.02134(10) 0.03477(10) 0.0278(3) Uani 1 1 d . . . . .
F9 F 0.65853(13) 1.04423(9) 0.14913(11) 0.0295(3) Uani 1 1 d . . . . .
F10 F 0.63280(11) 0.90893(9) 0.25892(10) 0.0232(3) Uani 1 1 d . . . . .
F11 F 0.80708(11) 0.28207(10) 0.63065(10) 0.0259(3) Uani 1 1 d . . . . .
F12 F 0.82175(12) 0.14455(10) 0.74813(11) 0.0296(4) Uani 1 1 d . . . . .
F13 F 0.68123(13) 0.12117(10) 0.84440(11) 0.0308(4) Uani 1 1 d . . . . .
F14 F 0.52937(12) 0.23991(11) 0.82688(11) 0.0287(3) Uani 1 1 d . . . . .
F15 F 0.51598(10) 0.37911(10) 0.71165(10) 0.0225(3) Uani 1 1 d . . . . .
F16 F 0.98118(11) 0.78047(11) 0.65318(11) 0.0309(4) Uani 1 1 d . . . . .
F17 F 1.08963(13) 0.89848(14) 0.78370(13) 0.0479(5) Uani 1 1 d . . . . .
F18 F 0.99431(16) 0.99165(12) 0.89017(12) 0.0466(5) Uani 1 1 d . . . . .
F19 F 0.79084(15) 0.96571(11) 0.86620(11) 0.0377(4) Uani 1 1 d . . . . .
F20 F 0.68130(11) 0.84712(10) 0.73606(10) 0.0273(3) Uani 1 1 d . . . . .
N1 N 1.0812(3) 0.5899(3) 0.1532(3) 0.0932(15) Uani 1 1 d . . . . .
N2 N -0.0389(2) 0.6990(2) -0.1011(2) 0.0486(7) Uani 1 1 d . . . . .
N3 N 0.6874(5) 0.3996(4) 0.9324(4) 0.119(2) Uani 1 1 d . . . . .
N4 N 0.9761(3) 0.0377(2) 0.6111(3) 0.0596(9) 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'
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'
N N 0.0061 0.0033 '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
Cl1 Sb1 Cl1 180.0 2_656 .
Cl1 Sb1 Cl3 91.33(2) 2_656 .
Cl1 Sb1 Cl3 88.67(2) . .
Cl1 Sb1 Cl3 88.67(2) 2_656 2_656
Cl1 Sb1 Cl3 91.33(2) . 2_656
Cl3 Sb1 Cl3 180.0 . 2_656
Cl1 Sb1 Cl2 89.74(3) 2_656 .
Cl1 Sb1 Cl2 90.26(3) . .
Cl3 Sb1 Cl2 89.68(2) . .
Cl3 Sb1 Cl2 90.32(2) 2_656 .
Cl1 Sb1 Cl2 90.27(3) 2_656 2_656
Cl1 Sb1 Cl2 89.73(3) . 2_656
Cl3 Sb1 Cl2 90.32(2) . 2_656
Cl3 Sb1 Cl2 89.68(2) 2_656 2_656
Cl2 Sb1 Cl2 180.0 . 2_656
Cl10 Sb2 Cl10 180.00(4) . 2_766
Cl10 Sb2 Cl6 90.44(2) . .
Cl10 Sb2 Cl6 89.56(2) 2_766 .
Cl10 Sb2 Cl6 89.56(2) . 2_766
Cl10 Sb2 Cl6 90.44(2) 2_766 2_766
Cl6 Sb2 Cl6 180.0 . 2_766
Cl10 Sb2 Cl7 90.68(2) . .
Cl10 Sb2 Cl7 89.32(2) 2_766 .
Cl6 Sb2 Cl7 90.55(2) . .
Cl6 Sb2 Cl7 89.45(2) 2_766 .
Cl10 Sb2 Cl7 89.32(2) . 2_766
Cl10 Sb2 Cl7 90.68(2) 2_766 2_766
Cl6 Sb2 Cl7 89.45(2) . 2_766
Cl6 Sb2 Cl7 90.55(2) 2_766 2_766
Cl7 Sb2 Cl7 180.0 . 2_766
C37 S2 C34 92.97(11) . .
C26 S3 C23 92.34(11) . .
C12 S4 C15 92.87(11) . .
C3 C2 C38 127.5(2) . .
C3 C2 C1 110.4(5) . .
C38 C2 C1 122.0(5) . .
C3 C2 S1' 113.4(2) . .
C38 C2 S1' 119.1(2) . .
C2 C3 C4 115.7(2) . .
C2 C3 H3 122.2 . .
C4 C3 H3 122.2 . .
C3 C4 C5 128.3(2) . .
C3 C4 C1' 108.1(9) . .
C5 C4 C1' 123.6(9) . .
C3 C4 S1 113.10(18) . .
C5 C4 S1 118.56(18) . .
O1 C1 C2 130.3(9) . .
O1 C1 S1 119.1(7) . .
C2 C1 S1 110.5(6) . .
C4 S1 C1 90.1(3) . .
C2 S1' C1' 92.1(7) . .
O1' C1' C4 126(2) . .
O1' C1' S1' 123(2) . .
C4 C1' S1' 110.4(10) . .
C12 C5 C4 124.3(2) . .
C12 C5 C6 117.41(19) . .
C4 C5 C6 118.2(2) . .
C7 C6 C11 117.1(2) . .
C7 C6 C5 121.5(2) . .
C11 C6 C5 121.4(2) . .
F5 C7 C8 118.1(2) . .
F5 C7 C6 119.7(2) . .
C8 C7 C6 122.2(2) . .
F4 C8 C7 120.9(2) . .
F4 C8 C9 120.0(2) . .
C7 C8 C9 119.2(2) . .
F3 C9 C10 120.0(2) . .
F3 C9 C8 119.7(2) . .
C10 C9 C8 120.3(2) . .
F2 C10 C9 120.3(2) . .
F2 C10 C11 119.9(2) . .
C9 C10 C11 119.8(2) . .
F1 C11 C10 118.8(2) . .
F1 C11 C6 119.7(2) . .
C10 C11 C6 121.5(2) . .
C5 C12 C13 127.6(2) . .
C5 C12 S4 122.33(17) . .
C13 C12 S4 110.10(17) . .
C14 C13 C12 113.7(2) . .
C14 C13 H01F 123.2 . .
C12 C13 H01F 123.2 . .
C13 C14 C15 114.2(2) . .
C13 C14 H013 122.9 . .
C15 C14 H013 122.9 . .
C16 C15 C14 126.7(2) . .
C16 C15 S4 124.03(17) . .
C14 C15 S4 109.06(17) . .
C23 C16 C15 124.1(2) . .
C23 C16 C17 117.3(2) . .
C15 C16 C17 118.26(19) . .
C18 C17 C22 116.4(2) . .
C18 C17 C16 123.1(2) . .
C22 C17 C16 120.5(2) . .
F11 C18 C19 118.6(2) . .
F11 C18 C17 119.8(2) . .
C19 C18 C17 121.6(2) . .
F12 C19 C18 120.1(2) . .
F12 C19 C20 119.8(2) . .
C18 C19 C20 120.1(2) . .
F13 C20 C19 120.2(2) . .
F13 C20 C21 119.9(2) . .
C19 C20 C21 119.9(2) . .
F14 C21 C22 120.8(2) . .
F14 C21 C20 120.2(2) . .
C22 C21 C20 119.0(2) . .
F15 C22 C21 118.1(2) . .
F15 C22 C17 119.0(2) . .
C21 C22 C17 122.9(2) . .
C16 C23 C24 127.4(2) . .
C16 C23 S3 121.83(17) . .
C24 C23 S3 109.42(16) . .
C25 C24 C23 113.4(2) . .
C25 C24 H01O 123.3 . .
C23 C24 H01O 123.3 . .
C24 C25 C26 113.2(2) . .
C24 C25 H019 123.4 . .
C26 C25 H019 123.4 . .
C27 C26 C25 127.7(2) . .
C27 C26 S3 121.14(18) . .
C25 C26 S3 109.92(16) . .
C34 C27 C26 124.9(2) . .
C34 C27 C28 117.9(2) . .
C26 C27 C28 116.9(2) . .
C29 C28 C33 117.7(2) . .
C29 C28 C27 120.0(2) . .
C33 C28 C27 122.2(2) . .
F20 C29 C28 120.1(2) . .
F20 C29 C30 118.7(2) . .
C28 C29 C30 121.1(2) . .
F19 C30 C31 120.4(2) . .
F19 C30 C29 120.1(3) . .
C31 C30 C29 119.5(2) . .
F18 C31 C32 120.2(3) . .
F18 C31 C30 119.4(3) . .
C32 C31 C30 120.4(2) . .
F17 C32 C31 120.1(2) . .
F17 C32 C33 119.8(3) . .
C31 C32 C33 120.1(3) . .
F16 C33 C32 118.6(2) . .
F16 C33 C28 120.2(2) . .
C32 C33 C28 121.2(2) . .
C27 C34 C35 126.6(2) . .
C27 C34 S2 123.96(17) . .
C35 C34 S2 109.15(17) . .
C36 C35 C34 114.4(2) . .
C36 C35 H01X 122.8 . .
C34 C35 H01X 122.8 . .
C35 C36 C37 113.4(2) . .
C35 C36 H01L 123.3 . .
C37 C36 H01L 123.3 . .
C38 C37 C36 127.4(2) . .
C38 C37 S2 122.46(17) . .
C36 C37 S2 110.05(18) . .
C37 C38 C2 123.8(2) . .
C37 C38 C39 116.74(19) . .
C2 C38 C39 119.4(2) . .
C44 C39 C40 116.5(2) . .
C44 C39 C38 122.3(2) . .
C40 C39 C38 121.2(2) . .
F10 C40 C41 118.3(2) . .
F10 C40 C39 120.2(2) . .
C41 C40 C39 121.4(2) . .
F9 C41 C42 119.9(2) . .
F9 C41 C40 119.7(2) . .
C42 C41 C40 120.4(2) . .
F8 C42 C41 120.3(2) . .
F8 C42 C43 120.1(2) . .
C41 C42 C43 119.6(2) . .
F7 C43 C44 120.4(2) . .
F7 C43 C42 120.2(2) . .
C44 C43 C42 119.4(2) . .
F6 C44 C43 118.0(2) . .
F6 C44 C39 119.4(2) . .
C43 C44 C39 122.6(2) . .
N2 C45 C46 179.1(4) . .
C45 C46 H02A 109.5 . .
C45 C46 H02B 109.5 . .
H02A C46 H02B 109.5 . .
C45 C46 H02C 109.5 . .
H02A C46 H02C 109.5 . .
H02B C46 H02C 109.5 . .
C48 C47 H02I 109.5 . .
C48 C47 H02J 109.5 . .
H02I C47 H02J 109.5 . .
C48 C47 H02K 109.5 . .
H02I C47 H02K 109.5 . .
H02J C47 H02K 109.5 . .
N1 C48 C47 179.5(5) . .
C50 C49 H02D 109.5 . .
C50 C49 H02E 109.5 . .
H02D C49 H02E 109.5 . .
C50 C49 H02F 109.5 . .
H02D C49 H02F 109.5 . .
H02E C49 H02F 109.5 . .
N4 C50 C49 178.5(4) . .
C52 C51 H02M 109.5 . .
C52 C51 H02N 109.5 . .
H02M C51 H02N 109.5 . .
C52 C51 H02O 109.5 . .
H02M C51 H02O 109.5 . .
H02N C51 H02O 109.5 . .
N3 C52 C51 178.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 Cl1 2.3496(7) 2_656
Sb1 Cl1 2.3496(7) .
Sb1 Cl3 2.3667(6) .
Sb1 Cl3 2.3667(6) 2_656
Sb1 Cl2 2.3727(7) .
Sb1 Cl2 2.3727(7) 2_656
Sb2 Cl10 2.3519(7) .
Sb2 Cl10 2.3520(7) 2_766
Sb2 Cl6 2.3682(6) .
Sb2 Cl6 2.3682(6) 2_766
Sb2 Cl7 2.3719(7) .
Sb2 Cl7 2.3719(7) 2_766
S2 C37 1.728(2) .
S2 C34 1.739(2) .
S3 C26 1.727(2) .
S3 C23 1.729(2) .
S4 C12 1.732(2) .
S4 C15 1.743(2) .
C2 C3 1.395(3) .
C2 C38 1.414(3) .
C2 C1 1.471(9) .
C2 S1' 1.731(6) .
C3 C4 1.398(3) .
C3 H3 0.9500 .
C4 C5 1.407(3) .
C4 C1' 1.56(2) .
C4 S1 1.741(3) .
C1 O1 1.215(9) .
C1 S1 1.818(12) .
S1' C1' 1.74(3) .
O1' C1' 1.183(15) .
C5 C12 1.401(3) .
C5 C6 1.494(3) .
C6 C7 1.385(3) .
C6 C11 1.392(3) .
C7 F5 1.339(3) .
C7 C8 1.378(3) .
C8 F4 1.327(3) .
C8 C9 1.381(4) .
C9 F3 1.336(3) .
C9 C10 1.370(4) .
C10 F2 1.338(3) .
C10 C11 1.381(3) .
C11 F1 1.336(3) .
C12 C13 1.409(3) .
C13 C14 1.371(3) .
C13 H01F 0.9500 .
C14 C15 1.418(3) .
C14 H013 0.9500 .
C15 C16 1.406(3) .
C16 C23 1.406(3) .
C16 C17 1.487(3) .
C17 C18 1.390(3) .
C17 C22 1.391(3) .
C18 F11 1.337(3) .
C18 C19 1.376(4) .
C19 F12 1.343(3) .
C19 C20 1.377(4) .
C20 F13 1.330(3) .
C20 C21 1.380(3) .
C21 F14 1.333(3) .
C21 C22 1.371(3) .
C22 F15 1.344(3) .
C23 C24 1.420(3) .
C24 C25 1.373(3) .
C24 H01O 0.9500 .
C25 C26 1.413(3) .
C25 H019 0.9500 .
C26 C27 1.405(3) .
C27 C34 1.403(3) .
C27 C28 1.490(3) .
C28 C29 1.385(3) .
C28 C33 1.387(3) .
C29 F20 1.331(3) .
C29 C30 1.389(3) .
C30 F19 1.332(3) .
C30 C31 1.372(4) .
C31 F18 1.337(3) .
C31 C32 1.365(4) .
C32 F17 1.348(3) .
C32 C33 1.379(3) .
C33 F16 1.336(3) .
C34 C35 1.419(3) .
C35 C36 1.365(3) .
C35 H01X 0.9500 .
C36 C37 1.418(3) .
C36 H01L 0.9500 .
C37 C38 1.406(3) .
C38 C39 1.487(3) .
C39 C44 1.389(3) .
C39 C40 1.396(3) .
C40 F10 1.331(3) .
C40 C41 1.379(3) .
C41 F9 1.343(3) .
C41 C42 1.371(4) .
C42 F8 1.329(3) .
C42 C43 1.386(3) .
C43 F7 1.336(3) .
C43 C44 1.370(3) .
C44 F6 1.346(3) .
C45 N2 1.126(4) .
C45 C46 1.452(4) .
C46 H02A 0.9800 .
C46 H02B 0.9800 .
C46 H02C 0.9800 .
C47 C48 1.427(6) .
C47 H02I 0.9800 .
C47 H02J 0.9800 .
C47 H02K 0.9800 .
C48 N1 1.139(6) .
C49 C50 1.446(6) .
C49 H02D 0.9800 .
C49 H02E 0.9800 .
C49 H02F 0.9800 .
C50 N4 1.126(5) .
C51 C52 1.449(7) .
C51 H02M 0.9800 .
C51 H02N 0.9800 .
C51 H02O 0.9800 .
C52 N3 1.152(6) .
