#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:14:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179745 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/41/7004115.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_7004115
loop_
_publ_author_name
'Elsegood, Mark R. J.'
'Kelly, Paul F.'
'Reid, Gillian'
'Slawin, Alexandra M. Z.'
'Staniland, Paul M.'
_publ_section_title
;
 Sulfimidation of thioether groups---a versatile method for modifying
 and linking thia/oxa crowns
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              5076
_journal_page_last               5082
_journal_paper_doi               10.1039/b802903b
_journal_year                    2008
_chemical_formula_moiety         'C41 H53 B Cl3 N O6 S2'
_chemical_formula_sum            'C41 H53 B Cl3 N O6 S2'
_chemical_formula_weight         837.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.981(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.046(3)
_cell_length_b                   11.934(2)
_cell_length_c                   25.163(6)
_cell_measurement_reflns_used    8570
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      1.8925
_cell_volume                     4166.2(15)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22437
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.1300
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0081(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.1066
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1309P)²+15.6815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2626
_refine_ls_wR_factor_ref         0.2964
_reflns_number_gt                4955
_reflns_number_total             6919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802903b.txt
_cod_data_source_block           '[5][BPh4]'
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4166.5(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004115
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2830(4) 0.7746(5) 0.0894(2) 0.0406(13) Uani 1 1 d . A 1
S1 S 0.19675(12) 0.73603(16) 0.12245(7) 0.0465(5) Uani 1 1 d . A 1
C2 C 0.0974(6) 0.8277(9) 0.0911(5) 0.097(4) Uani 1 1 d . A 1
H2A H 0.1184 0.9067 0.0959 0.117 Uiso 1 1 calc R A 1
H2B H 0.0846 0.8122 0.0520 0.117 Uiso 1 1 calc R A 1
C3 C 0.0099(6) 0.8136(7) 0.1127(3) 0.060(2) Uani 1 1 d . A 1
H3A H -0.0265 0.7506 0.0937 0.072 Uiso 1 1 calc R A 1
H3B H -0.0296 0.8821 0.1048 0.072 Uiso 1 1 calc R A 1
O4A O 0.0209(5) 0.7921(6) 0.1705(3) 0.0470(17) Uani 0.70 1 d P A 1
C5 C -0.0561(6) 0.7299(8) 0.1832(6) 0.107(5) Uani 1 1 d . A 1
H5A H -0.0840 0.7735 0.2105 0.128 Uiso 1 1 calc R A 1
H5B H -0.1054 0.7285 0.1505 0.128 Uiso 1 1 calc R A 1
C6 C -0.0470(7) 0.6254(9) 0.2012(5) 0.103(4) Uani 1 1 d . A 1
H6A H -0.0560 0.5732 0.1702 0.123 Uiso 1 1 calc R A 1
H6B H -0.0979 0.6097 0.2233 0.123 Uiso 1 1 calc R A 1
O7 O 0.0470(5) 0.6059(5) 0.2333(3) 0.0823(19) Uani 1 1 d . A 1
C8 C 0.0724(6) 0.4952(7) 0.2364(4) 0.062(2) Uani 1 1 d . A 1
H8A H 0.0140 0.4505 0.2393 0.074 Uiso 1 1 calc R A 1
H8B H 0.1182 0.4836 0.2700 0.074 Uiso 1 1 calc R A 1
C9 C 0.1144(9) 0.4524(9) 0.1932(6) 0.109(4) Uani 1 1 d . A 1
H9A H 0.1312 0.3727 0.2007 0.130 Uiso 1 1 calc R A 1
H9B H 0.0658 0.4549 0.1602 0.130 Uiso 1 1 calc R A 1
O10 O 0.1975(4) 0.5092(5) 0.1832(2) 0.0705(17) Uani 1 1 d . A 1
C11 C 0.2145(7) 0.5143(8) 0.1279(4) 0.078(3) Uani 1 1 d . A 1
H11A H 0.1970 0.4411 0.1105 0.094 Uiso 1 1 calc R A 1
H11B H 0.2843 0.5261 0.1278 0.094 Uiso 1 1 calc R A 1
C12 C 0.1608(8) 0.6027(8) 0.0959(3) 0.077(3) Uani 1 1 d . A 1
H12A H 0.0909 0.5925 0.0961 0.092 Uiso 1 1 calc R A 1
H12B H 0.1726 0.5978 0.0582 0.092 Uiso 1 1 calc R A 1
S21 S 0.38159(11) 0.80410(14) 0.13135(6) 0.0383(5) Uani 1 1 d . A 1
C22 C 0.4689(5) 0.7570(7) 0.0924(3) 0.0538(19) Uani 1 1 d . A 1
H22A H 0.4511 0.7832 0.0549 0.065 Uiso 1 1 calc R A 1
H22B H 0.5325 0.7894 0.1070 0.065 Uiso 1 1 calc R A 1
C23 C 0.4757(5) 0.6305(7) 0.0932(3) 0.055(2) Uani 1 1 d . A 1
H23A H 0.4138 0.5990 0.0751 0.066 Uiso 1 1 calc R A 1
H23B H 0.5266 0.6071 0.0724 0.066 Uiso 1 1 calc R A 1
O24 O 0.4965(4) 0.5855(4) 0.1455(2) 0.0627(15) Uani 1 1 d . A 1
C25 C 0.5963(8) 0.5957(8) 0.1699(6) 0.133(6) Uani 1 1 d . A 1
H25A H 0.6329 0.6346 0.1448 0.160 Uiso 1 1 calc R A 1
H25B H 0.6245 0.5202 0.1771 0.160 Uiso 1 1 calc R A 1
C26 C 0.6045(12) 0.6600(8) 0.2214(5) 0.165(8) Uani 1 1 d . A 1
H26A H 0.5532 0.6369 0.2420 0.199 Uiso 1 1 calc R A 1
H26B H 0.6678 0.6461 0.2437 0.199 Uiso 1 1 calc R A 1
O27 O 0.5945(4) 0.7757(4) 0.2073(2) 0.0677(17) Uani 1 1 d . A 1
C28 C 0.5933(8) 0.8388(9) 0.2550(4) 0.090(4) Uani 1 1 d . A 1
H28A H 0.6559 0.8306 0.2790 0.108 Uiso 1 1 calc R A 1
H28B H 0.5420 0.8104 0.2742 0.108 Uiso 1 1 calc R A 1
C29 C 0.5757(6) 0.9591(8) 0.2412(4) 0.071(3) Uani 1 1 d . A 1
H29A H 0.5809 1.0041 0.2746 0.085 Uiso 1 1 calc R A 1
H29B H 0.6249 0.9864 0.2200 0.085 Uiso 1 1 calc R A 1
O30 O 0.4810(4) 0.9723(5) 0.2103(2) 0.0629(15) Uani 1 1 d . A 1
C31 C 0.4820(6) 1.0011(7) 0.1558(3) 0.059(2) Uani 1 1 d . A 1
H31A H 0.5395 0.9687 0.1433 0.071 Uiso 1 1 calc R A 1
H31B H 0.4840 1.0835 0.1518 0.071 Uiso 1 1 calc R A 1
C32 C 0.3931(6) 0.9554(6) 0.1241(3) 0.056(2) Uani 1 1 d . A 1
H32A H 0.3926 0.9733 0.0856 0.067 Uiso 1 1 calc R A 1
H32B H 0.3366 0.9924 0.1356 0.067 Uiso 1 1 calc R A 1
B40 B 0.2595(5) 0.2703(6) 0.5196(3) 0.0340(16) Uani 1 1 d . B 1
C41 C 0.3746(4) 0.2704(5) 0.5445(2) 0.0348(14) Uani 1 1 d . B 1
C42 C 0.4405(4) 0.3470(5) 0.5281(2) 0.0293(13) Uani 1 1 d . B 1
H42A H 0.4173 0.4016 0.5018 0.035 Uiso 1 1 calc R B 1
C43 C 0.5389(4) 0.3459(5) 0.5490(2) 0.0328(13) Uani 1 1 d . B 1
H43A H 0.5811 0.3995 0.5372 0.039 Uiso 1 1 calc R B 1
C44 C 0.5744(4) 0.2665(5) 0.5870(2) 0.0351(14) Uani 1 1 d . B 1
H44A H 0.6412 0.2643 0.6009 0.042 Uiso 1 1 calc R B 1
C45 C 0.5125(4) 0.1909(5) 0.6044(3) 0.0384(15) Uani 1 1 d . B 1
H45A H 0.5363 0.1365 0.6307 0.046 Uiso 1 1 calc R B 1
C46 C 0.4145(5) 0.1939(6) 0.5836(3) 0.0400(15) Uani 1 1 d . B 1
H46A H 0.3730 0.1412 0.5966 0.048 Uiso 1 1 calc R B 1
C47 C 0.2272(5) 0.1444(5) 0.4965(2) 0.0356(14) Uani 1 1 d . B 1
C48 C 0.1309(4) 0.1074(5) 0.4867(2) 0.0386(15) Uani 1 1 d . B 1
H48A H 0.0822 0.1552 0.4963 0.046 Uiso 1 1 calc R B 1
C49 C 0.1034(5) 0.0032(6) 0.4636(3) 0.0449(17) Uani 1 1 d . B 1
H49A H 0.0372 -0.0170 0.4565 0.054 Uiso 1 1 calc R B 1
C50 C 0.1729(5) -0.0702(5) 0.4510(3) 0.0448(17) Uani 1 1 d . B 1
H50A H 0.1549 -0.1413 0.4356 0.054 Uiso 1 1 calc R B 1
C51 C 0.2685(5) -0.0391(6) 0.4609(3) 0.0482(17) Uani 1 1 d . B 1
H51A H 0.3168 -0.0885 0.4522 0.058 Uiso 1 1 calc R B 1
C52 C 0.2939(5) 0.0639(6) 0.4836(3) 0.0444(16) Uani 1 1 d . B 1
H52A H 0.3605 0.0820 0.4912 0.053 Uiso 1 1 calc R B 1
C53 C 0.1919(4) 0.3091(5) 0.5644(3) 0.0399(16) Uani 1 1 d . B 1
C54 C 0.0962(4) 0.3444(6) 0.5485(3) 0.0475(18) Uani 1 1 d . B 1
H54A H 0.0722 0.3498 0.5111 0.057 Uiso 1 1 calc R B 1
C55 C 0.0347(5) 0.3720(7) 0.5853(4) 0.063(2) Uani 1 1 d . B 1
H55A H -0.0299 0.3937 0.5726 0.076 Uiso 1 1 calc R B 1
C56 C 0.0670(6) 0.3680(6) 0.6397(4) 0.060(2) Uani 1 1 d . B 1
H56A H 0.0253 0.3856 0.6648 0.072 Uiso 1 1 calc R B 1
C57 C 0.1616(5) 0.3377(6) 0.6568(3) 0.0497(18) Uani 1 1 d . B 1
H57A H 0.1863 0.3374 0.6942 0.060 Uiso 1 1 calc R B 1
C58 C 0.2221(5) 0.3073(6) 0.6194(3) 0.0443(17) Uani 1 1 d . B 1
H58A H 0.2863 0.2846 0.6325 0.053 Uiso 1 1 calc R B 1
C59 C 0.2427(4) 0.3581(6) 0.4687(3) 0.0443(17) Uani 1 1 d . B 1
C60 C 0.2244(4) 0.4737(6) 0.4751(3) 0.0486(19) Uani 1 1 d . B 1
H60A H 0.2130 0.5000 0.5092 0.058 Uiso 1 1 calc R B 1
C61 C 0.2227(4) 0.5506(6) 0.4327(5) 0.066(3) Uani 1 1 d . B 1
H61A H 0.2113 0.6277 0.4388 0.079 Uiso 1 1 calc R B 1
C62 C 0.2373(6) 0.5155(8) 0.3820(4) 0.068(3) Uani 1 1 d . B 1
H62A H 0.2345 0.5673 0.3532 0.081 Uiso 1 1 calc R B 1
C63 C 0.2557(5) 0.4051(8) 0.3747(3) 0.060(2) Uani 1 1 d . B 1
H63A H 0.2664 0.3801 0.3403 0.072 Uiso 1 1 calc R B 1
C64 C 0.2593(4) 0.3272(6) 0.4169(3) 0.0442(17) Uani 1 1 d . B 1
H64A H 0.2734 0.2511 0.4102 0.053 Uiso 1 1 calc R B 1
C71 C 0.2079(4) 0.7959(5) 0.2603(2) 0.0357(14) Uani 1 1 d . C 1
H71A H 0.1628 0.7460 0.2364 0.043 Uiso 1 1 calc R C 1
Cl1 Cl 0.21403(15) 0.92700(14) 0.22838(7) 0.0542(5) Uani 1 1 d . C 1
Cl2 Cl 0.32052(14) 0.73399(19) 0.27194(7) 0.0627(6) Uani 1 1 d . C 1
Cl3 Cl 0.16248(15) 0.81578(18) 0.32128(7) 0.0591(6) Uani 1 1 d . C 1
O4B O 0.0089(11) 0.7174(14) 0.1329(7) 0.048(4) Uani 0.30 1 d P D 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'
B B 0.0013 0.0007 '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'
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
S1 N1 S21 110.5(3) . . ?
N1 S1 C12 104.6(4) . . ?
N1 S1 C2 100.7(4) . . ?
C12 S1 C2 102.6(5) . . ?
C3 C2 S1 113.9(7) . . ?
C3 C2 H2A 108.8 . . ?
S1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
S1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 O4A 115.8(7) . . ?
C2 C3 H3A 108.3 . . ?
O4A C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
O4A C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C5 O4A C3 110.9(8) . . ?
C6 C5 O4A 122.9(8) . . ?
C6 C5 H5A 106.6 . . ?
O4A C5 H5A 106.6 . . ?
C6 C5 H5B 106.6 . . ?
O4A C5 H5B 106.6 . . ?
H5A C5 H5B 106.6 . . ?
C5 C6 O7 111.8(10) . . ?
C5 C6 H6A 109.3 . . ?
O7 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
O7 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C8 O7 C6 113.1(8) . . ?
O7 C8 C9 116.3(8) . . ?
O7 C8 H8A 108.2 . . ?
C9 C8 H8A 108.2 . . ?
O7 C8 H8B 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
O10 C9 C8 115.0(9) . . ?
O10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
O10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 O10 C11 117.3(8) . . ?
O10 C11 C12 114.2(7) . . ?
O10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
O10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 S1 110.4(7) . . ?
C11 C12 H12A 109.6 . . ?
S1 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
S1 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N1 S21 C22 99.4(3) . . ?
N1 S21 C32 103.1(3) . . ?
C22 S21 C32 100.3(4) . . ?
C23 C22 S21 110.9(5) . . ?
C23 C22 H22A 109.5 . . ?
S21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
S21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
O24 C23 C22 113.3(6) . . ?
O24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
O24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 O24 C25 114.2(8) . . ?
O24 C25 C26 110.5(12) . . ?
O24 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
O24 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
O27 C26 C25 106.9(9) . . ?
O27 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
O27 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
C28 O27 C26 108.5(8) . . ?
O27 C28 C29 109.7(7) . . ?
O27 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
O27 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
O30 C29 C28 109.7(7) . . ?
O30 C29 H29A 109.7 . . ?
C28 C29 H29A 109.7 . . ?
O30 C29 H29B 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C31 O30 C29 113.6(6) . . ?
O30 C31 C32 107.3(6) . . ?
O30 C31 H31A 110.2 . . ?
C32 C31 H31A 110.2 . . ?
O30 C31 H31B 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 S21 113.1(6) . . ?
C31 C32 H32A 109.0 . . ?
S21 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
S21 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C41 B40 C59 108.1(5) . . ?
C41 B40 C53 112.2(5) . . ?
C59 B40 C53 109.0(5) . . ?
C41 B40 C47 109.6(5) . . ?
C59 B40 C47 107.9(5) . . ?
C53 B40 C47 110.0(5) . . ?
C46 C41 C42 114.9(5) . . ?
C46 C41 B40 122.2(6) . . ?
C42 C41 B40 122.9(5) . . ?
C43 C42 C41 122.7(5) . . ?
C43 C42 H42A 118.7 . . ?
C41 C42 H42A 118.7 . . ?
C44 C43 C42 119.6(6) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C45 C44 C43 119.6(6) . . ?
C45 C44 H44A 120.2 . . ?
C43 C44 H44A 120.2 . . ?
C44 C45 C46 120.1(6) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C41 C46 C45 123.1(6) . . ?
C41 C46 H46A 118.4 . . ?
C45 C46 H46A 118.4 . . ?
C48 C47 C52 113.6(6) . . ?
C48 C47 B40 123.4(5) . . ?
C52 C47 B40 123.0(6) . . ?
C49 C48 C47 123.1(6) . . ?
C49 C48 H48A 118.5 . . ?
C47 C48 H48A 118.5 . . ?
C50 C49 C48 119.9(7) . . ?
C50 C49 H49A 120.1 . . ?
C48 C49 H49A 120.1 . . ?
C51 C50 C49 119.4(6) . . ?
C51 C50 H50A 120.3 . . ?
C49 C50 H50A 120.3 . . ?
C50 C51 C52 119.8(6) . . ?
C50 C51 H51A 120.1 . . ?
C52 C51 H51A 120.1 . . ?
C51 C52 C47 124.2(7) . . ?
C51 C52 H52A 117.9 . . ?
C47 C52 H52A 117.9 . . ?
C58 C53 C54 114.8(6) . . ?
C58 C53 B40 124.1(6) . . ?
C54 C53 B40 121.1(6) . . ?
C55 C54 C53 122.9(7) . . ?
C55 C54 H54A 118.6 . . ?
C53 C54 H54A 118.6 . . ?
C56 C55 C54 120.6(7) . . ?
C56 C55 H55A 119.7 . . ?
C54 C55 H55A 119.7 . . ?
C55 C56 C57 118.2(7) . . ?
C55 C56 H56A 120.9 . . ?
C57 C56 H56A 120.9 . . ?
C56 C57 C58 120.7(7) . . ?
C56 C57 H57A 119.6 . . ?
C58 C57 H57A 119.6 . . ?
C53 C58 C57 122.8(7) . . ?
C53 C58 H58A 118.6 . . ?
C57 C58 H58A 118.6 . . ?
C64 C59 C60 114.8(6) . . ?
C64 C59 B40 122.0(6) . . ?
C60 C59 B40 122.6(7) . . ?
C61 C60 C59 122.1(8) . . ?
C61 C60 H60A 118.9 . . ?
C59 C60 H60A 118.9 . . ?
C62 C61 C60 120.9(8) . . ?
C62 C61 H61A 119.6 . . ?
C60 C61 H61A 119.6 . . ?
C63 C62 C61 118.3(8) . . ?
C63 C62 H62A 120.8 . . ?
C61 C62 H62A 120.8 . . ?
C62 C63 C64 121.6(9) . . ?
C62 C63 H63A 119.2 . . ?
C64 C63 H63A 119.2 . . ?
C63 C64 C59 122.2(7) . . ?
C63 C64 H64A 118.9 . . ?
C59 C64 H64A 118.9 . . ?
Cl2 C71 Cl3 110.8(3) . . ?
Cl2 C71 Cl1 110.3(4) . . ?
Cl3 C71 Cl1 109.0(3) . . ?
Cl2 C71 H71A 108.9 . . ?
Cl3 C71 H71A 108.9 . . ?
Cl1 C71 H71A 108.9 . . ?
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
N1 S1 1.639(6) . ?
N1 S21 1.643(5) . ?
S1 C12 1.768(8) . ?
S1 C2 1.849(9) . ?
C2 C3 1.430(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O4A 1.460(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4A C5 1.389(10) . ?
C5 C6 1.326(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O7 1.455(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O7 C8 1.367(10) . ?
C8 C9 1.410(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O10 1.407(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O10 C11 1.448(11) . ?
C11 C12 1.464(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
S21 C22 1.776(8) . ?
S21 C32 1.824(7) . ?
C22 C23 1.513(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O24 1.410(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
O24 C25 1.445(10) . ?
C25 C26 1.493(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O27 1.428(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O27 C28 1.419(12) . ?
C28 C29 1.489(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O30 1.440(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O30 C31 1.416(9) . ?
C31 C32 1.478(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
B40 C41 1.640(9) . ?
B40 C59 1.643(10) . ?
B40 C53 1.647(10) . ?
B40 C47 1.649(9) . ?
C41 C46 1.393(9) . ?
C41 C42 1.408(8) . ?
C42 C43 1.400(8) . ?
C42 H42A 0.9500 . ?
C43 C44 1.382(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.371(9) . ?
C44 H44A 0.9500 . ?
C45 C46 1.394(8) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.408(9) . ?
C47 C52 1.414(9) . ?
C48 C49 1.402(9) . ?
C48 H48A 0.9500 . ?
C49 C50 1.384(10) . ?
C49 H49A 0.9500 . ?
C50 C51 1.378(10) . ?
C50 H50A 0.9500 . ?
C51 C52 1.379(10) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C58 1.383(10) . ?
C53 C54 1.406(9) . ?
C54 C55 1.402(10) . ?
C54 H54A 0.9500 . ?
C55 C56 1.373(12) . ?
C55 H55A 0.9500 . ?
C56 C57 1.380(11) . ?
C56 H56A 0.9500 . ?
C57 C58 1.411(9) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C64 1.410(10) . ?
C59 C60 1.417(10) . ?
C60 C61 1.405(11) . ?
C60 H60A 0.9500 . ?
C61 C62 1.388(13) . ?
C61 H61A 0.9500 . ?
C62 C63 1.362(13) . ?
C62 H62A 0.9500 . ?
C63 C64 1.405(10) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C71 Cl2 1.729(6) . ?
C71 Cl3 1.766(6) . ?
C71 Cl1 1.767(6) . ?
C71 H71A 1.0000 . ?
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
S21 N1 S1 C12 -124.2(5) . . . . ?
S21 N1 S1 C2 129.6(5) . . . . ?
N1 S1 C2 C3 -179.4(8) . . . . ?
C12 S1 C2 C3 72.9(9) . . . . ?
S1 C2 C3 O4A 36.7(11) . . . . ?
C2 C3 O4A C5 -151.8(9) . . . . ?
C3 O4A C5 C6 112.5(15) . . . . ?
O4A C5 C6 O7 32(2) . . . . ?
C5 C6 O7 C8 -158.2(11) . . . . ?
C6 O7 C8 C9 83.7(11) . . . . ?
O7 C8 C9 O10 56.6(14) . . . . ?
C8 C9 O10 C11 -147.9(10) . . . . ?
C9 O10 C11 C12 82.1(11) . . . . ?
O10 C11 C12 S1 63.0(10) . . . . ?
N1 S1 C12 C11 92.2(7) . . . . ?
C2 S1 C12 C11 -163.0(7) . . . . ?
S1 N1 S21 C22 145.6(4) . . . . ?
S1 N1 S21 C32 -111.4(4) . . . . ?
N1 S21 C22 C23 -76.2(6) . . . . ?
C32 S21 C22 C23 178.5(6) . . . . ?
S21 C22 C23 O24 -56.4(8) . . . . ?
C22 C23 O24 C25 -77.2(8) . . . . ?
C23 O24 C25 C26 121.6(10) . . . . ?
O24 C25 C26 O27 -78.7(13) . . . . ?
C25 C26 O27 C28 174.9(10) . . . . ?
C26 O27 C28 C29 -175.8(9) . . . . ?
O27 C28 C29 O30 64.6(10) . . . . ?
C28 C29 O30 C31 -110.3(8) . . . . ?
C29 O30 C31 C32 150.7(7) . . . . ?
O30 C31 C32 S21 -57.7(8) . . . . ?
N1 S21 C32 C31 -176.0(6) . . . . ?
C22 S21 C32 C31 -73.8(6) . . . . ?
C59 B40 C41 C46 -171.3(6) . . . . ?
C53 B40 C41 C46 68.5(8) . . . . ?
C47 B40 C41 C46 -54.0(8) . . . . ?
C59 B40 C41 C42 8.4(8) . . . . ?
C53 B40 C41 C42 -111.8(7) . . . . ?
C47 B40 C41 C42 125.7(6) . . . . ?
C46 C41 C42 C43 0.5(9) . . . . ?
B40 C41 C42 C43 -179.2(5) . . . . ?
C41 C42 C43 C44 0.6(9) . . . . ?
C42 C43 C44 C45 -1.1(9) . . . . ?
C43 C44 C45 C46 0.5(10) . . . . ?
C42 C41 C46 C45 -1.2(10) . . . . ?
B40 C41 C46 C45 178.5(6) . . . . ?
C44 C45 C46 C41 0.8(10) . . . . ?
C41 B40 C47 C48 161.3(6) . . . . ?
C59 B40 C47 C48 -81.2(7) . . . . ?
C53 B40 C47 C48 37.6(8) . . . . ?
C41 B40 C47 C52 -19.7(8) . . . . ?
C59 B40 C47 C52 97.8(7) . . . . ?
C53 B40 C47 C52 -143.4(6) . . . . ?
C52 C47 C48 C49 -3.6(9) . . . . ?
B40 C47 C48 C49 175.5(6) . . . . ?
C47 C48 C49 C50 2.4(10) . . . . ?
C48 C49 C50 C51 -0.7(10) . . . . ?
C49 C50 C51 C52 0.5(10) . . . . ?
C50 C51 C52 C47 -2.1(11) . . . . ?
C48 C47 C52 C51 3.5(10) . . . . ?
B40 C47 C52 C51 -175.6(6) . . . . ?
C41 B40 C53 C58 -19.4(8) . . . . ?
C59 B40 C53 C58 -139.1(6) . . . . ?
C47 B40 C53 C58 102.8(7) . . . . ?
C41 B40 C53 C54 162.2(6) . . . . ?
C59 B40 C53 C54 42.6(8) . . . . ?
C47 B40 C53 C54 -75.5(7) . . . . ?
C58 C53 C54 C55 -2.2(10) . . . . ?
B40 C53 C54 C55 176.3(6) . . . . ?
C53 C54 C55 C56 1.6(11) . . . . ?
C54 C55 C56 C57 0.9(11) . . . . ?
C55 C56 C57 C58 -2.6(11) . . . . ?
C54 C53 C58 C57 0.4(9) . . . . ?
B40 C53 C58 C57 -178.0(6) . . . . ?
C56 C57 C58 C53 2.0(10) . . . . ?
C41 B40 C59 C64 82.4(7) . . . . ?
C53 B40 C59 C64 -155.4(6) . . . . ?
C47 B40 C59 C64 -36.0(8) . . . . ?
C41 B40 C59 C60 -88.2(7) . . . . ?
C53 B40 C59 C60 34.0(8) . . . . ?
C47 B40 C59 C60 153.4(5) . . . . ?
C64 C59 C60 C61 0.3(9) . . . . ?
B40 C59 C60 C61 171.5(6) . . . . ?
C59 C60 C61 C62 1.2(10) . . . . ?
C60 C61 C62 C63 -1.6(10) . . . . ?
C61 C62 C63 C64 0.5(11) . . . . ?
C62 C63 C64 C59 1.0(10) . . . . ?
C60 C59 C64 C63 -1.4(9) . . . . ?
B40 C59 C64 C63 -172.6(6) . . . . ?
