#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/97/4069762.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_4069762
loop_
_publ_author_name
'Bonnier, Catherine'
'Piers, Warren E.'
'Al-Sheikh Ali, Adeeb'
'Thompson, Alison'
'Parvez, Masood'
_publ_section_title
;
 Perfluoroaryl-Substituted Boron Dipyrrinato Complexes
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4845
_journal_paper_doi               10.1021/om900402e
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C24 H23 B F8.5 N2.5 O2 S'
_chemical_formula_weight         582.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.48(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   45.488(9)
_cell_length_b                   12.342(2)
_cell_length_c                   19.417(3)
_cell_measurement_reflns_used    18116
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.16
_cell_volume                     10506(3)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       ' ω and φ '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18116
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         9565
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.054P)²+47.0P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                7035
_reflns_number_total             9565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900402e_si_008.cif
_cod_data_source_block           Compound_I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24 H23 B F8.50 N2.50 O2 S'
_cod_database_code               4069762
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.12301(5) 0.32942(19) 0.37093(12) 0.0450(6) Uani 1 1 d . . .
F2 F 0.17826(5) 0.25347(19) 0.58510(12) 0.0430(6) Uani 1 1 d . . .
F3 F 0.19228(6) 0.3937(2) 0.69315(13) 0.0658(8) Uani 1 1 d . . .
F4 F 0.17236(7) 0.6012(2) 0.67385(15) 0.0687(8) Uani 1 1 d . . .
F5 F 0.13819(7) 0.6656(2) 0.54304(16) 0.0606(7) Uani 1 1 d . . .
F6 F 0.12495(5) 0.52811(18) 0.43309(13) 0.0458(6) Uani 1 1 d . . .
F7 F 0.07305(5) 0.17974(18) 0.17070(12) 0.0414(6) Uani 1 1 d . . .
F8 F 0.06263(6) 0.2762(2) 0.04424(12) 0.0535(7) Uani 1 1 d . . .
F9 F 0.07800(6) 0.4869(2) 0.03492(13) 0.0564(7) Uani 1 1 d . . .
F10 F 0.10759(6) 0.5965(2) 0.15612(13) 0.0523(7) Uani 1 1 d . . .
F11 F 0.12044(5) 0.49941(18) 0.28240(12) 0.0423(6) Uani 1 1 d . . .
N1 N 0.17581(6) 0.2595(2) 0.42890(16) 0.0299(7) Uani 1 1 d . . .
N2 N 0.13129(7) 0.1882(2) 0.46641(16) 0.0300(7) Uani 1 1 d . . .
N3 N 0.11352(6) 0.1524(2) 0.30366(16) 0.0290(7) Uani 1 1 d . A .
N4 N 0.06949(6) 0.2576(2) 0.32250(15) 0.0266(6) Uani 1 1 d . A .
B1 B 0.14517(9) 0.2892(3) 0.4427(2) 0.0285(9) Uani 1 1 d . . .
B2 B 0.10088(9) 0.2663(3) 0.3073(2) 0.0284(9) Uani 1 1 d . . .
C1 C 0.19668(8) 0.3275(3) 0.4118(2) 0.0346(9) Uani 1 1 d . . .
C2 C 0.22254(8) 0.2671(4) 0.4087(2) 0.0404(10) Uani 1 1 d . . .
C3 C 0.21728(9) 0.1598(4) 0.4235(2) 0.0402(10) Uani 1 1 d . . .
C4 C 0.18832(8) 0.1554(3) 0.4369(2) 0.0343(9) Uani 1 1 d . . .
C5 C 0.17261(9) 0.0706(3) 0.4580(2) 0.0396(10) Uani 1 1 d . . .
H5 H 0.1809 -0.0015 0.4617 0.048 Uiso 1 1 d R . .
C6 C 0.14495(9) 0.0849(3) 0.4730(2) 0.0355(9) Uani 1 1 d . . .
C7 C 0.12625(11) 0.0132(3) 0.4996(2) 0.0476(11) Uani 1 1 d . . .
C8 C 0.10169(10) 0.0716(3) 0.5095(2) 0.0443(10) Uani 1 1 d . . .
C9 C 0.10585(9) 0.1796(3) 0.4900(2) 0.0326(8) Uani 1 1 d . . .
C10 C 0.19176(9) 0.4447(3) 0.3972(2) 0.0427(10) Uani 1 1 d . . .
H10A H 0.2086 0.4740 0.3802 0.051 Uiso 1 1 calc R . .
H10B H 0.1910 0.4822 0.4412 0.051 Uiso 1 1 calc R . .
H10C H 0.1725 0.4556 0.3606 0.051 Uiso 1 1 calc R . .
C11 C 0.24998(9) 0.3127(5) 0.3898(2) 0.0534(12) Uani 1 1 d . . .
H11A H 0.2523 0.3872 0.4044 0.064 Uiso 1 1 d R . .
H11B H 0.2678 0.2728 0.4146 0.064 Uiso 1 1 d R . .
C12 C 0.24700(12) 0.3087(6) 0.3105(3) 0.085(2) Uani 1 1 d . . .
H12A H 0.2658 0.3359 0.3011 0.102 Uiso 1 1 calc R . .
H12B H 0.2298 0.3539 0.2852 0.102 Uiso 1 1 calc R . .
H12C H 0.2435 0.2338 0.2936 0.102 Uiso 1 1 calc R . .
C13 C 0.23849(10) 0.0660(4) 0.4259(3) 0.0566(13) Uani 1 1 d . . .
H13A H 0.2294 0.0002 0.4396 0.068 Uiso 1 1 calc R . .
H13B H 0.2580 0.0807 0.4609 0.068 Uiso 1 1 calc R . .
H13C H 0.2419 0.0557 0.3786 0.068 Uiso 1 1 calc R . .
C15 C 0.13247(14) -0.1054(4) 0.5148(3) 0.0693(15) Uani 1 1 d . . .
H15A H 0.1138 -0.1469 0.4947 0.083 Uiso 1 1 calc R . .
H15B H 0.1392 -0.1169 0.5666 0.083 Uiso 1 1 calc R . .
H15C H 0.1485 -0.1295 0.4931 0.083 Uiso 1 1 calc R . .
C16 C 0.07457(13) 0.0317(4) 0.5343(3) 0.0635(14) Uani 1 1 d . . .
H16A H 0.0563 0.0646 0.5056 0.076 Uiso 1 1 d R . .
H16B H 0.0730 -0.0457 0.5295 0.076 Uiso 1 1 d R . .
C17 C 0.07730(13) 0.0592(5) 0.6101(3) 0.0773(17) Uani 1 1 d . . .
H17A H 0.0587 0.0371 0.6227 0.093 Uiso 1 1 calc R . .
H17B H 0.0802 0.1375 0.6170 0.093 Uiso 1 1 calc R . .
H17C H 0.0949 0.0211 0.6409 0.093 Uiso 1 1 calc R . .
C18 C 0.08603(8) 0.2726(3) 0.4954(2) 0.0333(9) Uani 1 1 d . . .
H18A H 0.0646 0.2512 0.4776 0.040 Uiso 1 1 calc R . .
H18B H 0.0903 0.3330 0.4667 0.040 Uiso 1 1 calc R . .
H18C H 0.0901 0.2952 0.5454 0.040 Uiso 1 1 calc R . .
C19 C 0.15062(8) 0.3834(3) 0.50401(19) 0.0288(8) Uani 1 1 d . . .
C20 C 0.16801(8) 0.3552(3) 0.5720(2) 0.0352(9) Uani 1 1 d . . .
C21 C 0.17568(9) 0.4267(4) 0.6288(2) 0.0425(10) Uani 1 1 d . . .
C22 C 0.16572(10) 0.5313(4) 0.6187(2) 0.0435(10) Uani 1 1 d . . .
C23 C 0.14861(10) 0.5642(3) 0.5531(2) 0.0428(10) Uani 1 1 d . . .
C24 C 0.14155(9) 0.4902(3) 0.4974(2) 0.0340(9) Uani 1 1 d . . .
C25 C 0.13889(8) 0.1213(3) 0.2842(2) 0.0344(9) Uani 1 1 d . A .
C26 C 0.14162(9) 0.0077(3) 0.2873(2) 0.0446(10) Uani 1 1 d . . .
C27 C 0.11648(10) -0.0323(3) 0.3054(2) 0.0440(10) Uani 1 1 d . A .
C28 C 0.09847(8) 0.0574(3) 0.3152(2) 0.0310(8) Uani 1 1 d . . .
C29 C 0.07021(8) 0.0616(3) 0.3279(2) 0.0340(9) Uani 1 1 d . A .
H29 H 0.0603 -0.0042 0.3354 0.041 Uiso 1 1 d R . .
C30 C 0.05545(8) 0.1590(3) 0.33065(18) 0.0293(8) Uani 1 1 d . . .
C31 C 0.02629(8) 0.1807(3) 0.34036(19) 0.0319(8) Uani 1 1 d . A .
C32 C 0.02280(8) 0.2932(3) 0.33797(19) 0.0315(8) Uani 1 1 d . . .
C33 C 0.04957(8) 0.3386(3) 0.32717(18) 0.0276(8) Uani 1 1 d . A .
C34 C 0.15925(9) 0.1985(3) 0.2602(2) 0.0385(9) Uani 1 1 d . . .
H34A H 0.1803 0.1718 0.2750 0.046 Uiso 1 1 calc R A .
H34B H 0.1581 0.2697 0.2816 0.046 Uiso 1 1 calc R . .
H34C H 0.1527 0.2048 0.2080 0.046 Uiso 1 1 calc R . .
C35 C 0.16829(11) -0.0561(4) 0.2756(3) 0.0665(15) Uani 1 1 d D A .
H35A H 0.1688 -0.1294 0.2967 0.080 Uiso 0.50 1 calc PR . .
H35B H 0.1877 -0.0189 0.2986 0.080 Uiso 0.50 1 calc PR . .
C36 C 0.1642(7) -0.0642(15) 0.1957(5) 0.105(7) Uani 0.50 1 d PD . .
H36A H 0.1812 -0.1049 0.1865 0.126 Uiso 0.50 1 calc PR A .
H36B H 0.1636 0.0087 0.1755 0.126 Uiso 0.50 1 calc PR . .
H36C H 0.1450 -0.1017 0.1736 0.126 Uiso 0.50 1 calc PR . .
C35' C 0.16829(11) -0.0561(4) 0.2756(3) 0.0665(15) Uani 0.00 1 d PD A 2
H35C H 0.1752 -0.1073 0.3159 0.080 Uiso 0.50 1 calc PR A 2
H35D H 0.1853 -0.0050 0.2776 0.080 Uiso 0.50 1 calc PR A 2
C36' C 0.1627(7) -0.1198(15) 0.2067(6) 0.105(7) Uani 0.50 1 d PD A 2
H36D H 0.1815 -0.1572 0.2049 0.126 Uiso 0.50 1 calc PR A 2
H36E H 0.1565 -0.0702 0.1660 0.126 Uiso 0.50 1 calc PR A 2
H36F H 0.1465 -0.1732 0.2046 0.126 Uiso 0.50 1 calc PR A 2
C37 C 0.10833(12) -0.1491(4) 0.3137(3) 0.0619(14) Uani 1 1 d . . .
H37A H 0.0923 -0.1528 0.3387 0.074 Uiso 1 1 calc R A .
H37B H 0.1264 -0.1881 0.3413 0.074 Uiso 1 1 calc R . .
H37C H 0.1010 -0.1824 0.2664 0.074 Uiso 1 1 calc R . .
C39 C 0.00381(9) 0.0983(4) 0.3506(2) 0.0431(10) Uani 1 1 d . . .
H39A H -0.0161 0.1129 0.3174 0.052 Uiso 1 1 calc R A .
H39B H 0.0021 0.1021 0.3998 0.052 Uiso 1 1 calc R . .
H39C H 0.0107 0.0258 0.3415 0.052 Uiso 1 1 calc R . .
C40 C -0.00352(8) 0.3576(3) 0.3493(2) 0.0377(9) Uani 1 1 d . A .
H40A H -0.0060 0.4217 0.3203 0.045 Uiso 1 1 d R . .
H40B H -0.0217 0.3145 0.3353 0.045 Uiso 1 1 d R . .
C41 C 0.00108(10) 0.3910(4) 0.4270(2) 0.0482(11) Uani 1 1 d . . .
H41A H -0.0161 0.4363 0.4311 0.058 Uiso 1 1 calc R A .
H41B H 0.0201 0.4320 0.4432 0.058 Uiso 1 1 calc R . .
H41C H 0.0021 0.3261 0.4566 0.058 Uiso 1 1 calc R . .
C42 C 0.05595(9) 0.4558(3) 0.3228(2) 0.0352(9) Uani 1 1 d . . .
H42A H 0.0386 0.4979 0.3290 0.042 Uiso 1 1 calc R A .
H42B H 0.0592 0.4720 0.2760 0.042 Uiso 1 1 calc R . .
H42C H 0.0743 0.4750 0.3605 0.042 Uiso 1 1 calc R . .
C43 C 0.09751(8) 0.3335(3) 0.23294(19) 0.0285(8) Uani 1 1 d . . .
C44 C 0.08282(8) 0.2820(3) 0.1696(2) 0.0340(9) Uani 1 1 d . . .
C45 C 0.07663(9) 0.3315(4) 0.1033(2) 0.0385(10) Uani 1 1 d . . .
C46 C 0.08467(9) 0.4379(4) 0.0989(2) 0.0412(10) Uani 1 1 d . . .
C47 C 0.09933(9) 0.4931(3) 0.1599(2) 0.0376(9) Uani 1 1 d . . .
C48 C 0.10570(8) 0.4399(3) 0.2245(2) 0.0339(9) Uani 1 1 d . . .
N5 N 0.0000 0.6768(4) 0.2500 0.0434(12) Uani 1 2 d S . .
S1 S 0.02000(3) 0.73717(10) 0.20693(6) 0.0480(3) Uani 1 1 d . . .
O1 O 0.02869(8) 0.8460(3) 0.22794(17) 0.0599(9) Uani 1 1 d . . .
O2 O 0.04229(9) 0.6632(3) 0.1962(2) 0.0747(11) Uani 1 1 d . . .
C49 C -0.00654(14) 0.7511(4) 0.1176(3) 0.0583(13) Uani 1 1 d . . .
F12 F -0.03067(8) 0.8096(3) 0.11878(16) 0.0814(10) Uani 1 1 d . . .
F13 F 0.00743(9) 0.7985(3) 0.07391(16) 0.0923(11) Uani 1 1 d . . .
F14 F -0.01601(8) 0.6549(3) 0.09049(15) 0.0798(10) Uani 1 1 d . . .
N6 N 0.2499(2) 0.3092(6) 0.0028(5) 0.064(2) Uani 0.50 1 d P . .
S2 S 0.22168(3) 0.24874(10) 0.01634(7) 0.0553(3) Uani 1 1 d . . .
C50 C 0.2311(2) 0.2103(9) 0.1078(5) 0.115(3) Uani 1 1 d . . .
O3 O 0.22181(18) 0.3579(6) 0.0248(5) 0.0795(17) Uani 0.50 1 d P B 1
O4 O 0.21249(19) 0.1538(7) -0.0216(5) 0.087(2) Uani 0.50 1 d P . 1
F15 F 0.2048(8) 0.227(2) 0.133(2) 0.125(5) Uani 0.50 1 d P B 1
F16 F 0.2381(3) 0.3174(12) 0.1441(5) 0.145(4) Uani 0.50 1 d P B 1
F17 F 0.2543(4) 0.1561(12) 0.1294(8) 0.147(3) Uani 0.50 1 d P B 1
O3' O 0.19708(18) 0.3317(6) 0.0058(5) 0.0795(17) Uani 0.50 1 d P C 2
O4' O 0.19470(19) 0.1919(7) -0.0165(5) 0.087(2) Uani 0.50 1 d P C 2
F15' F 0.2104(8) 0.184(2) 0.134(2) 0.125(5) Uani 0.50 1 d P B 2
F16' F 0.2556(4) 0.2345(14) 0.1487(6) 0.145(4) Uani 0.50 1 d P B 2
F17' F 0.2279(3) 0.0857(10) 0.1075(6) 0.147(3) Uani 0.50 1 d P B 2
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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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
B1 F1 B2 131.7(3) . .
C1 N1 C4 107.6(3) . .
C1 N1 B1 128.0(3) . .
C4 N1 B1 124.3(3) . .
C9 N2 C6 107.1(3) . .
C9 N2 B1 128.7(3) . .
C6 N2 B1 124.0(3) . .
C25 N3 C28 107.1(3) . .
C25 N3 B2 129.0(3) . .
C28 N3 B2 123.7(3) . .
C33 N4 C30 107.3(3) . .
C33 N4 B2 128.8(3) . .
C30 N4 B2 123.8(3) . .
N2 B1 N1 109.1(3) . .
N2 B1 F1 107.9(3) . .
N1 B1 F1 108.7(3) . .
N2 B1 C19 110.9(3) . .
N1 B1 C19 109.2(3) . .
F1 B1 C19 111.0(3) . .
N3 B2 N4 109.0(3) . .
N3 B2 F1 108.8(3) . .
N4 B2 F1 108.4(3) . .
N3 B2 C43 111.9(3) . .
N4 B2 C43 109.4(3) . .
F1 B2 C43 109.3(3) . .
N1 C1 C2 109.1(4) . .
N1 C1 C10 124.4(3) . .
C2 C1 C10 126.5(4) . .
C3 C2 C1 107.7(4) . .
C3 C2 C11 127.4(4) . .
C1 C2 C11 124.9(4) . .
C2 C3 C4 107.2(3) . .
C2 C3 C13 126.7(4) . .
C4 C3 C13 126.1(4) . .
C5 C4 N1 120.0(3) . .
C5 C4 C3 131.5(4) . .
N1 C4 C3 108.4(4) . .
C6 C5 C4 122.4(4) . .
C6 C5 H5 117.7 . .
C4 C5 H5 119.9 . .
C5 C6 N2 120.2(4) . .
C5 C6 C7 131.9(4) . .
N2 C6 C7 107.8(3) . .
C8 C7 C6 108.0(4) . .
C8 C7 C15 126.5(4) . .
C6 C7 C15 125.4(4) . .
C7 C8 C9 106.5(4) . .
C7 C8 C16 128.9(4) . .
C9 C8 C16 124.6(4) . .
N2 C9 C8 110.5(3) . .
N2 C9 C18 123.6(3) . .
C8 C9 C18 125.9(4) . .
C1 C10 H10A 109.5 . .
C1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C2 C11 C12 112.5(4) . .
C2 C11 H11A 108.7 . .
C12 C11 H11A 107.7 . .
C2 C11 H11B 109.4 . .
C12 C11 H11B 109.1 . .
H11A C11 H11B 109.5 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C3 C13 H13A 109.5 . .
C3 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C3 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C7 C15 H15A 109.5 . .
C7 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C7 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C8 112.3(5) . .
C17 C16 H16A 108.0 . .
C8 C16 H16A 109.3 . .
C17 C16 H16B 107.9 . .
C8 C16 H16B 109.7 . .
H16A C16 H16B 109.5 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C9 C18 H18A 109.5 . .
C9 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C9 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C24 C19 C20 114.1(3) . .
C24 C19 B1 129.0(3) . .
C20 C19 B1 116.8(3) . .
F2 C20 C21 116.4(4) . .
F2 C20 C19 119.7(3) . .
C21 C20 C19 123.8(4) . .
F3 C21 C22 120.4(4) . .
F3 C21 C20 120.7(4) . .
C22 C21 C20 119.0(4) . .
F4 C22 C23 120.2(4) . .
F4 C22 C21 119.7(4) . .
C23 C22 C21 120.1(4) . .
F5 C23 C22 120.5(4) . .
F5 C23 C24 120.3(4) . .
C22 C23 C24 119.2(4) . .
F6 C24 C19 119.6(3) . .
F6 C24 C23 116.5(3) . .
C19 C24 C23 123.8(4) . .
N3 C25 C26 109.9(4) . .
N3 C25 C34 123.4(4) . .
C26 C25 C34 126.6(4) . .
C27 C26 C25 107.3(4) . .
C27 C26 C35 127.3(4) . .
C25 C26 C35 125.3(4) . .
C26 C27 C28 107.6(4) . .
C26 C27 C37 128.0(4) . .
C28 C27 C37 124.4(4) . .
C29 C28 N3 121.1(3) . .
C29 C28 C27 130.8(4) . .
N3 C28 C27 107.9(3) . .
C28 C29 C30 121.7(4) . .
C28 C29 H29 119.9 . .
C30 C29 H29 118.4 . .
C29 C30 N4 120.6(3) . .
C29 C30 C31 130.6(4) . .
N4 C30 C31 108.8(3) . .
C32 C31 C30 106.6(3) . .
C32 C31 C39 127.3(4) . .
C30 C31 C39 126.1(4) . .
C31 C32 C33 107.8(3) . .
C31 C32 C40 127.5(3) . .
C33 C32 C40 124.6(4) . .
N4 C33 C32 109.5(3) . .
N4 C33 C42 124.5(3) . .
C32 C33 C42 126.0(3) . .
C25 C34 H34A 109.5 . .
C25 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C25 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C26 C35 C36 107.6(11) . .
C26 C35 H35A 110.2 . .
C36 C35 H35A 110.2 . .
C26 C35 H35B 110.2 . .
C36 C35 H35B 110.2 . .
H35A C35 H35B 108.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
H36D C36' H36E 109.5 . .
H36D C36' H36F 109.5 . .
H36E C36' H36F 109.5 . .
C27 C37 H37A 109.5 . .
C27 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C27 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C31 C39 H39A 109.5 . .
C31 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C31 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C32 C40 C41 112.6(3) . .
C32 C40 H40A 108.9 . .
C41 C40 H40A 108.7 . .
C32 C40 H40B 109.1 . .
C41 C40 H40B 108.0 . .
H40A C40 H40B 109.5 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C33 C42 H42A 109.5 . .
C33 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C33 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C48 C43 C44 114.2(3) . .
C48 C43 B2 128.3(3) . .
C44 C43 B2 117.4(3) . .
F7 C44 C45 116.4(3) . .
F7 C44 C43 120.0(3) . .
C45 C44 C43 123.5(4) . .
F8 C45 C46 120.6(4) . .
F8 C45 C44 120.1(4) . .
C46 C45 C44 119.2(4) . .
F9 C46 C45 119.3(4) . .
F9 C46 C47 120.8(4) . .
C45 C46 C47 119.9(4) . .
F10 C47 C46 120.3(3) . .
F10 C47 C48 120.7(4) . .
C46 C47 C48 119.0(4) . .
F11 C48 C47 115.7(4) . .
F11 C48 C43 120.2(3) . .
C47 C48 C43 124.1(4) . .
S1 N5 S1 123.7(3) 2 .
O2 S1 O1 119.5(2) . .
O2 S1 N5 108.1(2) . .
O1 S1 N5 116.6(2) . .
O2 S1 C49 103.6(2) . .
O1 S1 C49 104.1(2) . .
N5 S1 C49 102.59(18) . .
F12 C49 F14 108.3(5) . .
F12 C49 F13 108.3(4) . .
F14 C49 F13 107.6(4) . .
F12 C49 S1 112.0(3) . .
F14 C49 S1 110.7(4) . .
F13 C49 S1 109.8(4) . .
N6 N6 S2 63.8(5) 7 .
N6 N6 O3 115.0(8) 7 .
S2 N6 O3 51.2(4) . .
N6 N6 S2 61.2(6) 7 7
S2 N6 S2 125.0(5) . 7
O3 N6 S2 175.6(7) . 7
N6 N6 O4 104.9(9) 7 7
S2 N6 O4 155.2(8) . 7
O3 N6 O4 132.7(7) . 7
S2 N6 O4 49.3(4) 7 7
O3 S2 O4 153.4(6) . .
O3 S2 O4' 121.6(5) . .
O4 S2 O3' 113.5(5) . .
O4' S2 O3' 75.4(5) . .
O3 S2 N6 64.6(4) . .
O4 S2 N6 117.2(4) . .
O4' S2 N6 144.6(5) . .
O3' S2 N6 105.6(4) . .
O3 S2 N6 119.5(4) . 7
O4 S2 N6 69.4(4) . 7
O4' S2 N6 109.3(5) . 7
O3' S2 N6 153.7(5) . 7
N6 S2 N6 55.0(5) . 7
O3 S2 C50 98.7(5) . .
O4 S2 C50 105.2(6) . .
O4' S2 C50 105.5(6) . .
O3' S2 C50 107.0(4) . .
N6 S2 C50 107.8(5) . .
N6 S2 C50 96.8(4) 7 .
F16' C50 F17 50.0(9) . .
F16' C50 F15' 118(2) . .
F17 C50 F15' 113.2(14) . .
F16' C50 F15 117(2) . .
F17 C50 F15 133.3(14) . .
F16' C50 F16 55.5(10) . .
F17 C50 F16 105.4(13) . .
F15' C50 F16 97.6(18) . .
F15 C50 F16 78.7(17) . .
F16' C50 F17' 108.3(12) . .
F17 C50 F17' 61.9(9) . .
F15' C50 F17' 69.7(14) . .
F15 C50 F17' 93.3(14) . .
F16 C50 F17' 153.1(9) . .
F16' C50 S2 121.3(9) . .
F17 C50 S2 116.4(8) . .
F15' C50 S2 118.8(19) . .
F15 C50 S2 107.8(15) . .
F16 C50 S2 101.6(7) . .
F17' C50 S2 105.4(7) . .
S2 O3 N6 64.2(4) . .
S2 O4 N6 61.3(4) . 7
S2 O3' O4' 50.2(4) . .
S2 O4' O3' 54.3(4) . .
C50 F15' F17' 64.3(12) . .
C50 F17' F15' 46.0(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 B1 1.566(5) .
F1 B2 1.576(5) .
F2 C20 1.340(4) .
F3 C21 1.339(5) .
F4 C22 1.345(5) .
F5 C23 1.334(5) .
F6 C24 1.358(4) .
F7 C44 1.340(4) .
F8 C45 1.340(5) .
F9 C46 1.342(4) .
F10 C47 1.338(5) .
F11 C48 1.360(4) .
N1 C1 1.372(5) .
N1 C4 1.397(5) .
N1 B1 1.532(5) .
N2 C9 1.358(5) .
N2 C6 1.408(5) .
N2 B1 1.524(5) .
N3 C25 1.362(5) .
N3 C28 1.405(5) .
N3 B2 1.528(5) .
N4 C33 1.369(5) .
N4 C30 1.402(5) .
N4 B2 1.537(5) .
B1 C19 1.635(6) .
B2 C43 1.636(5) .
C1 C2 1.408(5) .
C1 C10 1.480(6) .
C2 C3 1.389(6) .
C2 C11 1.501(6) .
C3 C4 1.410(6) .
C3 C13 1.500(6) .
C4 C5 1.389(6) .
C5 C6 1.377(6) .
C5 H5 0.9600 .
C6 C7 1.417(6) .
C7 C8 1.385(6) .
C7 C15 1.504(6) .
C8 C9 1.412(6) .
C8 C16 1.521(6) .
C9 C18 1.480(5) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.512(7) .
C11 H11A 0.9601 .
C11 H11B 0.9601 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.484(8) .
C16 H16A 0.9598 .
C16 H16B 0.9600 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C24 1.377(5) .
C19 C20 1.390(5) .
C20 C21 1.383(6) .
C21 C22 1.365(6) .
C22 C23 1.365(6) .
C23 C24 1.386(6) .
C25 C26 1.407(6) .
C25 C34 1.488(6) .
C26 C27 1.376(6) .
C26 C35 1.513(6) .
C27 C28 1.420(5) .
C27 C37 1.507(6) .
C28 C29 1.373(5) .
C29 C30 1.385(5) .
C29 H29 0.9600 .
C30 C31 1.414(5) .
C31 C32 1.397(5) .
C31 C39 1.493(5) .
C32 C33 1.406(5) .
C32 C40 1.501(5) .
C33 C42 1.482(5) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.515(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36' H36D 0.9800 .
C36' H36E 0.9800 .
C36' H36F 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.523(6) .
C40 H40A 0.9600 .
C40 H40B 0.9601 .
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 C48 1.387(5) .
C43 C44 1.388(5) .
C44 C45 1.385(5) .
C45 C46 1.372(6) .
C46 C47 1.373(6) .
C47 C48 1.377(5) .
N5 S1 1.577(3) 2
N5 S1 1.577(3) .
S1 O2 1.420(4) .
S1 O1 1.429(3) .
S1 C49 1.839(5) .
C49 F12 1.319(6) .
C49 F14 1.322(5) .
C49 F13 1.324(6) .
N6 N6 1.465(16) 7
N6 S2 1.567(8) .
N6 O3 1.572(11) .
N6 S2 1.605(8) 7
N6 O4 1.712(11) 7
S2 O3 1.357(8) .
S2 O4 1.388(8) .
S2 O4' 1.410(8) .
S2 O3' 1.490(7) .
S2 N6 1.605(8) 7
S2 C50 1.776(9) .
C50 F16' 1.222(15) .
C50 F17 1.226(14) .
C50 F15' 1.23(3) .
C50 F15 1.42(3) .
C50 F16 1.493(16) .
C50 F17' 1.545(15) .
O4 N6 1.712(11) 7
O3' O4' 1.774(11) .
F15' F17' 1.61(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_4
C9 N2 B1 N1 173.6(3) . .
C6 N2 B1 N1 -0.8(5) . .
C9 N2 B1 F1 -68.6(4) . .
C6 N2 B1 F1 117.1(3) . .
C9 N2 B1 C19 53.3(5) . .
C6 N2 B1 C19 -121.1(4) . .
C1 N1 B1 N2 -174.9(3) . .
C4 N1 B1 N2 0.3(5) . .
C1 N1 B1 F1 67.7(4) . .
C4 N1 B1 F1 -117.1(3) . .
C1 N1 B1 C19 -53.5(5) . .
C4 N1 B1 C19 121.6(4) . .
B2 F1 B1 N2 -32.0(5) . .
B2 F1 B1 N1 86.1(4) . .
B2 F1 B1 C19 -153.7(3) . .
C25 N3 B2 N4 172.5(3) . .
C28 N3 B2 N4 -1.9(5) . .
C25 N3 B2 F1 -69.5(4) . .
C28 N3 B2 F1 116.0(3) . .
C25 N3 B2 C43 51.4(5) . .
C28 N3 B2 C43 -123.1(4) . .
C33 N4 B2 N3 -177.1(3) . .
C30 N4 B2 N3 -0.6(5) . .
C33 N4 B2 F1 64.7(4) . .
C30 N4 B2 F1 -118.8(3) . .
C33 N4 B2 C43 -54.4(5) . .
C30 N4 B2 C43 122.1(3) . .
B1 F1 B2 N3 -27.8(5) . .
B1 F1 B2 N4 90.6(4) . .
B1 F1 B2 C43 -150.3(3) . .
C4 N1 C1 C2 0.2(4) . .
B1 N1 C1 C2 176.0(3) . .
C4 N1 C1 C10 178.5(4) . .
B1 N1 C1 C10 -5.7(6) . .
N1 C1 C2 C3 0.5(4) . .
C10 C1 C2 C3 -177.8(4) . .
N1 C1 C2 C11 178.5(4) . .
C10 C1 C2 C11 0.2(6) . .
C1 C2 C3 C4 -1.0(4) . .
C11 C2 C3 C4 -178.9(4) . .
C1 C2 C3 C13 179.7(4) . .
C11 C2 C3 C13 1.8(7) . .
C1 N1 C4 C5 176.7(3) . .
B1 N1 C4 C5 0.7(5) . .
C1 N1 C4 C3 -0.8(4) . .
B1 N1 C4 C3 -176.8(3) . .
C2 C3 C4 C5 -176.0(4) . .
C13 C3 C4 C5 3.3(7) . .
C2 C3 C4 N1 1.1(4) . .
C13 C3 C4 N1 -179.6(4) . .
N1 C4 C5 C6 -1.3(6) . .
C3 C4 C5 C6 175.5(4) . .
C4 C5 C6 N2 0.9(6) . .
C4 C5 C6 C7 -175.0(4) . .
C9 N2 C6 C5 -175.1(4) . .
B1 N2 C6 C5 0.3(6) . .
C9 N2 C6 C7 1.7(4) . .
B1 N2 C6 C7 177.1(3) . .
C5 C6 C7 C8 175.9(4) . .
N2 C6 C7 C8 -0.3(5) . .
C5 C6 C7 C15 -3.5(8) . .
N2 C6 C7 C15 -179.8(4) . .
C6 C7 C8 C9 -1.1(5) . .
C15 C7 C8 C9 178.4(5) . .
C6 C7 C8 C16 177.5(5) . .
C15 C7 C8 C16 -3.0(8) . .
C6 N2 C9 C8 -2.4(4) . .
B1 N2 C9 C8 -177.5(4) . .
C6 N2 C9 C18 176.5(3) . .
B1 N2 C9 C18 1.4(6) . .
C7 C8 C9 N2 2.2(5) . .
C16 C8 C9 N2 -176.5(4) . .
C7 C8 C9 C18 -176.7(4) . .
C16 C8 C9 C18 4.7(7) . .
C3 C2 C11 C12 88.0(6) . .
C1 C2 C11 C12 -89.6(6) . .
C7 C8 C16 C17 102.9(6) . .
C9 C8 C16 C17 -78.7(6) . .
N2 B1 C19 C24 -128.3(4) . .
N1 B1 C19 C24 111.5(4) . .
F1 B1 C19 C24 -8.3(5) . .
N2 B1 C19 C20 55.2(4) . .
N1 B1 C19 C20 -65.0(4) . .
F1 B1 C19 C20 175.2(3) . .
C24 C19 C20 F2 -179.9(3) . .
B1 C19 C20 F2 -2.8(5) . .
C24 C19 C20 C21 0.3(6) . .
B1 C19 C20 C21 177.3(4) . .
F2 C20 C21 F3 -0.5(6) . .
C19 C20 C21 F3 179.3(4) . .
F2 C20 C21 C22 -179.6(4) . .
C19 C20 C21 C22 0.2(6) . .
F3 C21 C22 F4 -0.7(6) . .
C20 C21 C22 F4 178.4(4) . .
F3 C21 C22 C23 -179.5(4) . .
C20 C21 C22 C23 -0.4(6) . .
F4 C22 C23 F5 -0.3(6) . .
C21 C22 C23 F5 178.5(4) . .
F4 C22 C23 C24 -178.7(4) . .
C21 C22 C23 C24 0.0(6) . .
C20 C19 C24 F6 178.7(3) . .
B1 C19 C24 F6 2.1(6) . .
C20 C19 C24 C23 -0.7(5) . .
B1 C19 C24 C23 -177.3(4) . .
F5 C23 C24 F6 2.7(6) . .
C22 C23 C24 F6 -178.8(4) . .
F5 C23 C24 C19 -177.9(4) . .
C22 C23 C24 C19 0.5(6) . .
C28 N3 C25 C26 -3.7(4) . .
B2 N3 C25 C26 -178.8(4) . .
C28 N3 C25 C34 173.5(3) . .
B2 N3 C25 C34 -1.7(6) . .
N3 C25 C26 C27 3.1(5) . .
C34 C25 C26 C27 -174.0(4) . .
N3 C25 C26 C35 -174.5(4) . .
C34 C25 C26 C35 8.5(7) . .
C25 C26 C27 C28 -1.2(5) . .
C35 C26 C27 C28 176.3(4) . .
C25 C26 C27 C37 178.3(5) . .
C35 C26 C27 C37 -4.2(8) . .
C25 N3 C28 C29 -172.8(3) . .
B2 N3 C28 C29 2.7(5) . .
C25 N3 C28 C27 2.9(4) . .
B2 N3 C28 C27 178.3(3) . .
C26 C27 C28 C29 174.1(4) . .
C37 C27 C28 C29 -5.5(7) . .
C26 C27 C28 N3 -1.0(5) . .
C37 C27 C28 N3 179.5(4) . .
N3 C28 C29 C30 -0.7(6) . .
C27 C28 C29 C30 -175.2(4) . .
C28 C29 C30 N4 -1.8(5) . .
C28 C29 C30 C31 177.5(4) . .
C33 N4 C30 C29 179.6(3) . .
B2 N4 C30 C29 2.4(5) . .
C33 N4 C30 C31 0.1(4) . .
B2 N4 C30 C31 -177.0(3) . .
C29 C30 C31 C32 -179.4(4) . .
N4 C30 C31 C32 0.0(4) . .
C29 C30 C31 C39 0.3(6) . .
N4 C30 C31 C39 179.7(3) . .
C30 C31 C32 C33 -0.2(4) . .
C39 C31 C32 C33 -179.8(4) . .
C30 C31 C32 C40 -176.6(3) . .
C39 C31 C32 C40 3.8(7) . .
C30 N4 C33 C32 -0.2(4) . .
B2 N4 C33 C32 176.7(3) . .
C30 N4 C33 C42 178.7(3) . .
B2 N4 C33 C42 -4.4(6) . .
C31 C32 C33 N4 0.2(4) . .
C40 C32 C33 N4 176.8(3) . .
C31 C32 C33 C42 -178.6(4) . .
C40 C32 C33 C42 -2.1(6) . .
C27 C26 C35 C36 103.1(12) . .
C25 C26 C35 C36 -79.9(12) . .
C31 C32 C40 C41 91.4(5) . .
C33 C32 C40 C41 -84.5(5) . .
N3 B2 C43 C48 -135.4(4) . .
N4 B2 C43 C48 103.7(4) . .
F1 B2 C43 C48 -14.8(5) . .
N3 B2 C43 C44 49.4(4) . .
N4 B2 C43 C44 -71.5(4) . .
F1 B2 C43 C44 170.0(3) . .
C48 C43 C44 F7 -178.3(3) . .
B2 C43 C44 F7 -2.4(5) . .
C48 C43 C44 C45 -0.2(5) . .
B2 C43 C44 C45 175.7(3) . .
F7 C44 C45 F8 -2.6(5) . .
C43 C44 C45 F8 179.3(3) . .
F7 C44 C45 C46 176.7(3) . .
C43 C44 C45 C46 -1.4(6) . .
F8 C45 C46 F9 0.9(6) . .
C44 C45 C46 F9 -178.4(3) . .
F8 C45 C46 C47 -179.2(4) . .
C44 C45 C46 C47 1.5(6) . .
F9 C46 C47 F10 -0.9(6) . .
C45 C46 C47 F10 179.2(4) . .
F9 C46 C47 C48 179.9(3) . .
C45 C46 C47 C48 0.0(6) . .
F10 C47 C48 F11 0.3(5) . .
C46 C47 C48 F11 179.5(3) . .
F10 C47 C48 C43 179.0(3) . .
C46 C47 C48 C43 -1.8(6) . .
C44 C43 C48 F11 -179.5(3) . .
B2 C43 C48 F11 5.1(6) . .
C44 C43 C48 C47 1.9(5) . .
B2 C43 C48 C47 -173.5(4) . .
S1 N5 S1 O2 160.3(2) 2 .
S1 N5 S1 O1 22.37(16) 2 .
S1 N5 S1 C49 -90.64(18) 2 .
O2 S1 C49 F12 173.8(4) . .
O1 S1 C49 F12 -60.5(4) . .
N5 S1 C49 F12 61.4(4) . .
O2 S1 C49 F14 52.8(4) . .
O1 S1 C49 F14 178.5(4) . .
N5 S1 C49 F14 -59.6(4) . .
O2 S1 C49 F13 -65.9(4) . .
O1 S1 C49 F13 59.8(4) . .
N5 S1 C49 F13 -178.3(4) . .
N6 N6 S2 O3 177.2(10) 7 .
S2 N6 S2 O3 177.2(10) 7 .
O4 N6 S2 O3 109.7(15) 7 .
N6 N6 S2 O4 -32.5(10) 7 .
O3 N6 S2 O4 150.3(7) . .
S2 N6 S2 O4 -32.5(10) 7 .
O4 N6 S2 O4 -100.0(15) 7 .
N6 N6 S2 O4' -73.4(12) 7 .
O3 N6 S2 O4' 109.4(9) . .
S2 N6 S2 O4' -73.4(12) 7 .
O4 N6 S2 O4' -140.9(13) 7 .
N6 N6 S2 O3' -160.0(7) 7 .
O3 N6 S2 O3' 22.7(6) . .
S2 N6 S2 O3' -160.0(7) 7 .
O4 N6 S2 O3' 132.4(14) 7 .
O3 N6 S2 N6 -177.2(10) . 7
S2 N6 S2 N6 0.0 7 7
O4 N6 S2 N6 -67.6(14) 7 7
N6 N6 S2 C50 85.9(8) 7 .
O3 N6 S2 C50 -91.3(6) . .
S2 N6 S2 C50 85.9(8) 7 .
O4 N6 S2 C50 18.3(15) 7 .
O3 S2 C50 F16' -63.8(13) . .
O4 S2 C50 F16' 128.0(13) . .
O4' S2 C50 F16' 169.9(13) . .
O3' S2 C50 F16' -111.0(13) . .
N6 S2 C50 F16' 2.2(14) . .
N6 S2 C50 F16' 57.6(13) 7 .
O3 S2 C50 F17 -121.1(14) . .
O4 S2 C50 F17 70.7(14) . .
O4' S2 C50 F17 112.5(14) . .
O3' S2 C50 F17 -168.3(13) . .
N6 S2 C50 F17 -55.2(14) . .
N6 S2 C50 F17 0.2(14) 7 .
O3 S2 C50 F15' 98.1(17) . .
O4 S2 C50 F15' -70.1(17) . .
O4' S2 C50 F15' -28.3(18) . .
O3' S2 C50 F15' 50.9(18) . .
N6 S2 C50 F15' 164.0(17) . .
N6 S2 C50 F15' -140.6(17) 7 .
O3 S2 C50 F15 74.4(17) . .
O4 S2 C50 F15 -93.8(17) . .
O4' S2 C50 F15 -51.9(17) . .
O3' S2 C50 F15 27.2(17) . .
N6 S2 C50 F15 140.4(17) . .
N6 S2 C50 F15 -164.2(17) 7 .
O3 S2 C50 F16 -7.3(7) . .
O4 S2 C50 F16 -175.5(7) . .
O4' S2 C50 F16 -133.7(7) . .
O3' S2 C50 F16 -54.5(8) . .
N6 S2 C50 F16 58.6(7) . .
N6 S2 C50 F16 114.0(7) 7 .
O3 S2 C50 F17' 173.1(7) . .
O4 S2 C50 F17' 4.9(8) . .
O4' S2 C50 F17' 46.7(8) . .
O3' S2 C50 F17' 125.9(7) . .
N6 S2 C50 F17' -121.0(7) . .
N6 S2 C50 F17' -65.6(7) 7 .
O4 S2 O3 N6 -100.5(11) . .
O4' S2 O3 N6 -140.1(6) . .
O3' S2 O3 N6 -149.2(9) . .
N6 S2 O3 N6 2.6(9) 7 .
C50 S2 O3 N6 105.6(5) . .
N6 N6 O3 S2 -2.7(10) 7 .
O4 N6 O3 S2 -147.5(11) 7 .
O3 S2 O4 N6 115.1(10) . 7
O4' S2 O4 N6 172.1(11) . 7
O3' S2 O4 N6 151.7(5) . 7
N6 S2 O4 N6 28.1(9) . 7
C50 S2 O4 N6 -91.7(5) . 7
O3 S2 O3' O4' 171.9(8) . .
O4 S2 O3' O4' 13.5(7) . .
N6 S2 O3' O4' 143.3(5) . .
N6 S2 O3' O4' 104.2(10) 7 .
C50 S2 O3' O4' -102.1(6) . .
O3 S2 O4' O3' -6.9(7) . .
O4 S2 O4' O3' -160.7(11) . .
N6 S2 O4' O3' -96.6(9) . .
N6 S2 O4' O3' -152.9(5) 7 .
C50 S2 O4' O3' 103.9(5) . .
F16' C50 F15' F17' -100.6(17) . .
F17 C50 F15' F17' -45(2) . .
F15 C50 F15' F17' 165(9) . .
F16 C50 F15' F17' -155.5(11) . .
S2 C50 F15' F17' 96.9(10) . .
F16' C50 F17' F15' 113(2) . .
F17 C50 F17' F15' 132(2) . .
F15 C50 F17' F15' -6(4) . .
F16 C50 F17' F15' 65(3) . .
S2 C50 F17' F15' -116(2) . .
