#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051849.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_7051849
loop_
_publ_author_name
'Tran, Huu-Anh'
'Collins, Julie'
'Georghiou, Paris E.'
_publ_section_title
;
 Synthesis of “calixarene-like”
 N,N-ditosyldiaza[3.3](1,4)naphthalenophanes
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1175
_journal_paper_doi               10.1039/b717797f
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C45.5 H45.5 Cl10.5 N2 O8 S2'
_chemical_formula_weight         1184.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.450(2)
_cell_angle_beta                 103.0690(10)
_cell_angle_gamma                112.024(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9568(11)
_cell_length_b                   14.4422(14)
_cell_length_c                   15.5453(12)
_cell_measurement_reflns_used    12284
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      1.8
_cell_volume                     2600.5(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure 3.7.0 (Rigaku)'
_computing_publication_material  'CrystalStructure 3.7.0 (Rigaku)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27650
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.8542
_exptl_absorpt_correction_T_min  0.7736
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0720
_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)+(0.0802P)²+4.6135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                9861
_reflns_number_total             10658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717797f.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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_formula_sum        'C45.50 H45.50 Cl10.50 N2 O8 S2'
_cod_database_code               7051849
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.27597(11) 0.75623(8) 0.41348(9) 0.0692(3) Uani 1 1 d . . .
Cl2 Cl 0.11791(10) 0.59334(10) 0.27554(7) 0.0627(3) Uani 1 1 d . . .
Cl3 Cl 0.12031(10) 0.57591(8) 0.45990(7) 0.0592(3) Uani 1 1 d . . .
Cl4 Cl 0.43854(13) 0.93641(12) 0.25197(12) 0.0921(5) Uani 1 1 d . . .
Cl5 Cl 0.46626(14) 0.74883(9) 0.23210(11) 0.0873(5) Uani 1 1 d . . .
Cl6 Cl 0.56275(11) 0.87593(11) 0.39868(8) 0.0818(4) Uani 1 1 d . . .
Cl7 Cl 0.7000(2) 0.37106(15) 0.2164(3) 0.1761(14) Uani 1 1 d . . .
Cl8 Cl 0.50561(13) 0.18333(11) 0.19217(9) 0.0800(4) Uani 1 1 d . . .
Cl9 Cl 0.59673(17) 0.31246(12) 0.35830(11) 0.1044(6) Uani 1 1 d . . .
Cl10 Cl 0.4183(3) 0.5653(3) -0.0651(2) 0.1020(11) Uani 0.50 1 d P . .
Cl11 Cl 0.4908(4) 0.5850(3) 0.0419(3) 0.1224(14) Uani 0.50 1 d P . .
Cl12 Cl 0.5444(3) 0.5566(3) 0.10784(19) 0.0890(8) Uani 0.50 1 d P . .
S1 S -0.12695(6) -0.27436(5) 0.37132(5) 0.03216(18) Uani 1 1 d . . .
S2 S 0.24399(6) 0.30139(5) 0.11542(5) 0.02729(17) Uani 1 1 d . . .
O1 O -0.1150(2) -0.34163(17) 0.30691(17) 0.0398(5) Uani 1 1 d . . .
O2 O -0.0442(2) -0.24122(17) 0.45664(16) 0.0416(6) Uani 1 1 d . . .
O3 O 0.25666(19) 0.24180(16) 0.04573(15) 0.0352(5) Uani 1 1 d . . .
O4 O 0.33942(18) 0.35029(16) 0.19202(15) 0.0351(5) Uani 1 1 d . . .
O5 O -0.20563(18) 0.05838(16) 0.33828(14) 0.0329(5) Uani 1 1 d . . .
O6 O -0.31981(17) -0.08397(16) 0.14246(14) 0.0302(4) Uani 1 1 d . . .
O7 O -0.08610(19) 0.23742(16) 0.28348(14) 0.0327(5) Uani 1 1 d . . .
O8 O -0.20595(18) 0.09384(17) 0.07406(14) 0.0328(5) Uani 1 1 d . . .
N1 N -0.1209(2) -0.17272(18) 0.32533(16) 0.0282(5) Uani 1 1 d . . .
N2 N 0.1369(2) 0.22773(17) 0.15229(15) 0.0255(5) Uani 1 1 d . . .
C1 C -0.2657(3) -0.3321(2) 0.3879(2) 0.0306(6) Uani 1 1 d . . .
C2 C -0.2912(3) -0.2979(3) 0.4613(2) 0.0432(8) Uani 1 1 d . . .
H1 H -0.2327 -0.2462 0.5057 0.052 Uiso 1 1 calc R . .
C3 C -0.4037(3) -0.3402(3) 0.4696(2) 0.0458(8) Uani 1 1 d . . .
H2 H -0.4210 -0.3173 0.5206 0.055 Uiso 1 1 calc R . .
C4 C -0.4904(3) -0.4144(2) 0.4059(2) 0.0364(7) Uani 1 1 d . . .
C5 C -0.4619(3) -0.4484(3) 0.3334(3) 0.0469(9) Uani 1 1 d . . .
H3 H -0.5201 -0.5011 0.2897 0.056 Uiso 1 1 calc R . .
C6 C -0.3511(3) -0.4077(3) 0.3234(3) 0.0449(8) Uani 1 1 d . . .
H4 H -0.3335 -0.4313 0.2728 0.054 Uiso 1 1 calc R . .
C7 C -0.6132(3) -0.4567(3) 0.4126(3) 0.0507(9) Uani 1 1 d . . .
H5 H -0.6530 -0.4152 0.3851 0.061 Uiso 1 1 calc R . .
H6 H -0.6139 -0.4563 0.4756 0.061 Uiso 1 1 calc R . .
H7 H -0.6528 -0.5261 0.3816 0.061 Uiso 1 1 calc R . .
C8 C -0.1971(3) -0.1932(2) 0.23287(19) 0.0295(6) Uani 1 1 d . . .
H8 H -0.2738 -0.1960 0.2355 0.035 Uiso 1 1 calc R . .
H9 H -0.2077 -0.2596 0.2036 0.035 Uiso 1 1 calc R . .
C9 C -0.1456(2) -0.1122(2) 0.17855(18) 0.0267(6) Uani 1 1 d . . .
C10 C -0.0337(2) -0.0916(2) 0.16516(18) 0.0252(6) Uani 1 1 d . . .
C11 C 0.0233(3) -0.1582(2) 0.18616(19) 0.0294(6) Uani 1 1 d . . .
H10 H -0.0105 -0.2153 0.2138 0.035 Uiso 1 1 calc R . .
C12 C 0.1266(3) -0.1406(2) 0.1668(2) 0.0325(6) Uani 1 1 d . . .
H11 H 0.1626 -0.1867 0.1796 0.039 Uiso 1 1 calc R . .
C13 C 0.1795(3) -0.0551(2) 0.1282(2) 0.0322(6) Uani 1 1 d . . .
H12 H 0.2509 -0.0438 0.1148 0.039 Uiso 1 1 calc R . .
C14 C 0.1286(2) 0.0123(2) 0.10961(19) 0.0288(6) Uani 1 1 d . . .
H13 H 0.1661 0.0706 0.0847 0.035 Uiso 1 1 calc R . .
C15 C 0.0206(2) -0.0041(2) 0.12725(18) 0.0254(6) Uani 1 1 d . . .
C16 C -0.0354(2) 0.0643(2) 0.10669(18) 0.0255(6) Uani 1 1 d . . .
C17 C -0.1488(2) 0.0351(2) 0.10865(18) 0.0263(6) Uani 1 1 d . . .
C18 C -0.2047(2) -0.0556(2) 0.14225(18) 0.0270(6) Uani 1 1 d . . .
C19 C 0.0289(2) 0.1663(2) 0.08196(19) 0.0281(6) Uani 1 1 d . . .
H14 H 0.0487 0.1567 0.0253 0.034 Uiso 1 1 calc R . .
H15 H -0.0221 0.2037 0.0721 0.034 Uiso 1 1 calc R . .
C20 C 0.2056(2) 0.3961(2) 0.0667(2) 0.0288(6) Uani 1 1 d . . .
C21 C 0.1540(3) 0.3799(3) -0.0241(2) 0.0374(7) Uani 1 1 d . . .
H16 H 0.1388 0.3185 -0.0591 0.045 Uiso 1 1 calc R . .
C22 C 0.1247(3) 0.4540(3) -0.0633(2) 0.0442(8) Uani 1 1 d . . .
H17 H 0.0899 0.4429 -0.1256 0.053 Uiso 1 1 calc R . .
C23 C 0.1453(3) 0.5442(3) -0.0133(2) 0.0398(8) Uani 1 1 d . . .
C24 C 0.1966(3) 0.5586(3) 0.0772(2) 0.0420(8) Uani 1 1 d . . .
H18 H 0.2112 0.6198 0.1124 0.050 Uiso 1 1 calc R . .
C25 C 0.2273(3) 0.4851(2) 0.1181(2) 0.0358(7) Uani 1 1 d . . .
H19 H 0.2626 0.4962 0.1804 0.043 Uiso 1 1 calc R . .
C26 C 0.1121(4) 0.6242(3) -0.0566(3) 0.0566(11) Uani 1 1 d . . .
H20 H 0.1193 0.6224 -0.1180 0.068 Uiso 1 1 calc R . .
H21 H 0.1633 0.6908 -0.0228 0.068 Uiso 1 1 calc R . .
H22 H 0.0321 0.6115 -0.0571 0.068 Uiso 1 1 calc R . .
C27 C 0.1217(3) 0.2717(2) 0.23456(19) 0.0294(6) Uani 1 1 d . . .
H23 H 0.0679 0.3057 0.2178 0.035 Uiso 1 1 calc R . .
H24 H 0.1968 0.3230 0.2697 0.035 Uiso 1 1 calc R . .
C28 C 0.0748(3) 0.1914(2) 0.29147(18) 0.0274(6) Uani 1 1 d . . .
C29 C 0.1347(3) 0.1296(2) 0.32546(18) 0.0267(6) Uani 1 1 d . . .
C30 C 0.2510(3) 0.1535(2) 0.32457(19) 0.0309(6) Uani 1 1 d . . .
H25 H 0.2899 0.2103 0.2986 0.037 Uiso 1 1 calc R . .
C31 C 0.3081(3) 0.0953(2) 0.3608(2) 0.0346(7) Uani 1 1 d . . .
H26 H 0.3863 0.1127 0.3605 0.042 Uiso 1 1 calc R . .
C32 C 0.2511(3) 0.0105(2) 0.3984(2) 0.0350(7) Uani 1 1 d . . .
H27 H 0.2912 -0.0292 0.4236 0.042 Uiso 1 1 calc R . .
C33 C 0.1380(3) -0.0159(2) 0.3990(2) 0.0312(6) Uani 1 1 d . . .
H28 H 0.1006 -0.0741 0.4242 0.037 Uiso 1 1 calc R . .
C34 C 0.0762(2) 0.0421(2) 0.36265(18) 0.0265(6) Uani 1 1 d . . .
C35 C -0.0426(3) 0.0152(2) 0.36200(18) 0.0270(6) Uani 1 1 d . . .
C36 C -0.0912(3) 0.0838(2) 0.34021(18) 0.0277(6) Uani 1 1 d . . .
C37 C -0.0303(3) 0.1737(2) 0.30749(18) 0.0276(6) Uani 1 1 d . . .
C38 C -0.1135(3) -0.0858(2) 0.38541(19) 0.0304(6) Uani 1 1 d . . .
H29 H -0.0786 -0.0907 0.4477 0.036 Uiso 1 1 calc R . .
H30 H -0.1923 -0.0896 0.3816 0.036 Uiso 1 1 calc R . .
C39 C -0.0340(3) 0.3333(2) 0.3407(2) 0.0419(8) Uani 1 1 d . . .
H31 H -0.0694 0.3286 0.3906 0.050 Uiso 1 1 calc R . .
H32 H -0.0460 0.3855 0.3065 0.050 Uiso 1 1 calc R . .
H33 H 0.0489 0.3508 0.3637 0.050 Uiso 1 1 calc R . .
C40 C -0.2850(3) 0.1134(2) 0.1170(2) 0.0354(7) Uani 1 1 d . . .
H34 H -0.3627 0.0612 0.0925 0.042 Uiso 1 1 calc R . .
H35 H -0.2855 0.1797 0.1064 0.042 Uiso 1 1 calc R . .
H36 H -0.2604 0.1127 0.1813 0.042 Uiso 1 1 calc R . .
C41 C -0.3961(3) -0.1351(3) 0.0570(2) 0.0451(8) Uani 1 1 d . . .
H37 H -0.4013 -0.2045 0.0492 0.054 Uiso 1 1 calc R . .
H38 H -0.3662 -0.0997 0.0098 0.054 Uiso 1 1 calc R . .
H39 H -0.4729 -0.1359 0.0536 0.054 Uiso 1 1 calc R . .
C42 C -0.2313(3) 0.1266(3) 0.3910(2) 0.0376(7) Uani 1 1 d . . .
H40 H -0.1681 0.1575 0.4451 0.045 Uiso 1 1 calc R . .
H41 H -0.3030 0.0897 0.4075 0.045 Uiso 1 1 calc R . .
H42 H -0.2405 0.1795 0.3563 0.045 Uiso 1 1 calc R . .
C43 C 0.1376(3) 0.6586(3) 0.3803(3) 0.0470(8) Uani 1 1 d . . .
H44 H 0.0647 0.6748 0.3659 0.041 Uiso 1 1 d . . .
C44 C 0.5283(3) 0.8740(3) 0.2825(3) 0.0421(8) Uani 1 1 d . . .
H43 H 0.5984 0.9019 0.2677 0.041 Uiso 1 1 d . . .
C45 C 0.5708(4) 0.3079(3) 0.2443(3) 0.0591(11) Uani 1 1 d . . .
H45 H 0.5258 0.3458 0.2208 0.041 Uiso 1 1 d . . .
C46 C 0.5298(8) 0.5361(7) -0.0046(7) 0.063(2) Uani 0.50 1 d P . .
H46 H 0.5973 0.5873 -0.0250 0.041 Uiso 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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'
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
Cl11 Cl10 C46 44.4(3) . . ?
Cl11 Cl10 C46 53.3(3) . 2_665 ?
C46 Cl10 C46 31.2(5) . 2_665 ?
Cl11 Cl10 Cl12 98.0(2) . 2_665 ?
C46 Cl10 Cl12 56.6(4) . 2_665 ?
C46 Cl10 Cl12 48.3(3) 2_665 2_665 ?
Cl12 Cl11 C46 83.8(6) . . ?
Cl12 Cl11 Cl10 150.3(3) . . ?
C46 Cl11 Cl10 70.8(5) . . ?
Cl12 Cl11 C46 74.9(4) . 2_665 ?
C46 Cl11 C46 38.8(6) . 2_665 ?
Cl10 Cl11 C46 75.6(4) . 2_665 ?
Cl11 Cl12 C46 48.4(4) . . ?
Cl11 Cl12 C46 63.5(4) . 2_665 ?
C46 Cl12 C46 34.9(5) . 2_665 ?
Cl11 Cl12 Cl10 111.0(3) . 2_665 ?
C46 Cl12 Cl10 64.8(4) . 2_665 ?
C46 Cl12 Cl10 51.5(4) 2_665 2_665 ?
O2 S1 O1 118.76(15) . . ?
O2 S1 N1 106.90(13) . . ?
O1 S1 N1 106.69(14) . . ?
O2 S1 C1 108.69(15) . . ?
O1 S1 C1 107.78(14) . . ?
N1 S1 C1 107.53(14) . . ?
O3 S2 O4 119.32(14) . . ?
O3 S2 N2 107.48(12) . . ?
O4 S2 N2 106.67(13) . . ?
O3 S2 C20 107.06(14) . . ?
O4 S2 C20 107.32(14) . . ?
N2 S2 C20 108.65(13) . . ?
C36 O5 C42 116.9(2) . . ?
C18 O6 C41 111.6(2) . . ?
C37 O7 C39 113.1(2) . . ?
C17 O8 C40 120.7(2) . . ?
C38 N1 C8 116.8(2) . . ?
C38 N1 S1 115.93(19) . . ?
C8 N1 S1 114.42(18) . . ?
C27 N2 C19 116.3(2) . . ?
C27 N2 S2 115.54(18) . . ?
C19 N2 S2 115.32(18) . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 S1 120.3(2) . . ?
C6 C1 S1 119.2(3) . . ?
C1 C2 C3 119.1(3) . . ?
C4 C3 C2 121.7(3) . . ?
C3 C4 C5 117.9(3) . . ?
C3 C4 C7 121.7(3) . . ?
C5 C4 C7 120.3(3) . . ?
C6 C5 C4 121.6(3) . . ?
C5 C6 C1 119.3(3) . . ?
N1 C8 C9 110.9(2) . . ?
C18 C9 C10 118.7(3) . . ?
C18 C9 C8 120.4(3) . . ?
C10 C9 C8 120.9(3) . . ?
C15 C10 C11 118.9(3) . . ?
C15 C10 C9 119.4(3) . . ?
C11 C10 C9 121.7(3) . . ?
C12 C11 C10 120.6(3) . . ?
C11 C12 C13 120.5(3) . . ?
C14 C13 C12 120.4(3) . . ?
C13 C14 C15 120.9(3) . . ?
C14 C15 C10 118.7(3) . . ?
C14 C15 C16 121.8(3) . . ?
C10 C15 C16 119.5(3) . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 C19 120.5(3) . . ?
C15 C16 C19 120.5(2) . . ?
O8 C17 C16 117.7(3) . . ?
O8 C17 C18 122.0(3) . . ?
C16 C17 C18 120.2(3) . . ?
C9 C18 O6 119.6(3) . . ?
C9 C18 C17 121.3(3) . . ?
O6 C18 C17 119.0(3) . . ?
N2 C19 C16 112.4(2) . . ?
C25 C20 C21 120.5(3) . . ?
C25 C20 S2 120.6(2) . . ?
C21 C20 S2 118.9(2) . . ?
C22 C21 C20 119.5(3) . . ?
C21 C22 C23 121.3(3) . . ?
C24 C23 C22 118.2(3) . . ?
C24 C23 C26 120.9(4) . . ?
C22 C23 C26 120.9(4) . . ?
C23 C24 C25 121.5(3) . . ?
C20 C25 C24 119.0(3) . . ?
N2 C27 C28 111.6(2) . . ?
C37 C28 C29 118.7(3) . . ?
C37 C28 C27 119.5(3) . . ?
C29 C28 C27 121.7(3) . . ?
C30 C29 C34 119.0(3) . . ?
C30 C29 C28 121.9(3) . . ?
C34 C29 C28 119.1(3) . . ?
C31 C30 C29 120.8(3) . . ?
C30 C31 C32 120.1(3) . . ?
C33 C32 C31 120.7(3) . . ?
C32 C33 C34 121.0(3) . . ?
C33 C34 C29 118.4(3) . . ?
C33 C34 C35 121.8(3) . . ?
C29 C34 C35 119.8(3) . . ?
C36 C35 C34 118.5(3) . . ?
C36 C35 C38 120.2(3) . . ?
C34 C35 C38 121.3(3) . . ?
C35 C36 O5 119.1(3) . . ?
C35 C36 C37 120.7(3) . . ?
O5 C36 C37 119.6(3) . . ?
C28 C37 O7 120.7(3) . . ?
C28 C37 C36 121.3(3) . . ?
O7 C37 C36 117.7(3) . . ?
N1 C38 C35 112.6(2) . . ?
Cl3 C43 Cl1 110.0(2) . . ?
Cl3 C43 Cl2 110.3(2) . . ?
Cl1 C43 Cl2 109.8(2) . . ?
Cl4 C44 Cl5 112.3(2) . . ?
Cl4 C44 Cl6 110.1(2) . . ?
Cl5 C44 Cl6 108.4(2) . . ?
Cl9 C45 Cl8 110.6(3) . . ?
Cl9 C45 Cl7 109.7(3) . . ?
Cl8 C45 Cl7 110.5(3) . . ?
C46 C46 Cl11 92.7(11) 2_665 . ?
C46 C46 Cl12 79.7(10) 2_665 . ?
Cl11 C46 Cl12 47.7(4) . . ?
C46 C46 Cl11 48.6(9) 2_665 2_665 ?
Cl11 C46 Cl11 141.2(6) . 2_665 ?
Cl12 C46 Cl11 113.1(6) . 2_665 ?
C46 C46 Cl10 91.9(12) 2_665 . ?
Cl11 C46 Cl10 64.8(5) . . ?
Cl12 C46 Cl10 111.0(6) . . ?
Cl11 C46 Cl10 109.9(6) 2_665 . ?
C46 C46 Cl12 65.4(10) 2_665 2_665 ?
Cl11 C46 Cl12 130.4(7) . 2_665 ?
Cl12 C46 Cl12 145.1(5) . 2_665 ?
Cl11 C46 Cl12 41.6(3) 2_665 2_665 ?
Cl10 C46 Cl12 71.8(4) . 2_665 ?
C46 C46 Cl10 56.9(10) 2_665 2_665 ?
Cl11 C46 Cl10 112.4(6) . 2_665 ?
Cl12 C46 Cl10 66.9(4) . 2_665 ?
Cl11 C46 Cl10 51.0(4) 2_665 2_665 ?
Cl10 C46 Cl10 148.8(5) . 2_665 ?
Cl12 C46 Cl10 92.6(5) 2_665 2_665 ?
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
Cl1 C43 1.758(4) . ?
Cl2 C43 1.762(4) . ?
Cl3 C43 1.750(4) . ?
Cl4 C44 1.721(4) . ?
Cl5 C44 1.741(4) . ?
Cl6 C44 1.756(4) . ?
Cl7 C45 1.744(4) . ?
Cl8 C45 1.741(5) . ?
Cl9 C45 1.721(5) . ?
Cl10 Cl11 1.668(6) . ?
Cl10 C46 1.741(11) . ?
Cl10 C46 2.077(11) 2_665 ?
Cl10 Cl12 2.112(6) 2_665 ?
Cl11 Cl12 1.277(5) . ?
Cl11 C46 1.291(10) . ?
Cl11 C46 1.720(11) 2_665 ?
Cl12 C46 1.715(10) . ?
Cl12 C46 1.856(10) 2_665 ?
Cl12 Cl10 2.112(6) 2_665 ?
S1 O2 1.434(2) . ?
S1 O1 1.439(2) . ?
S1 N1 1.644(2) . ?
S1 C1 1.760(3) . ?
S2 O3 1.431(2) . ?
S2 O4 1.433(2) . ?
S2 N2 1.641(2) . ?
S2 C20 1.766(3) . ?
O5 C36 1.380(4) . ?
O5 C42 1.433(4) . ?
O6 C18 1.391(3) . ?
O6 C41 1.436(4) . ?
O7 C37 1.384(4) . ?
O7 C39 1.444(4) . ?
O8 C17 1.374(3) . ?
O8 C40 1.444(4) . ?
N1 C38 1.492(4) . ?
N1 C8 1.494(4) . ?
N2 C27 1.488(3) . ?
N2 C19 1.494(3) . ?
C1 C2 1.378(5) . ?
C1 C6 1.386(4) . ?
C2 C3 1.392(5) . ?
C3 C4 1.376(5) . ?
C4 C5 1.386(5) . ?
C4 C7 1.507(5) . ?
C5 C6 1.382(5) . ?
C8 C9 1.510(4) . ?
C9 C18 1.374(4) . ?
C9 C10 1.432(4) . ?
C10 C15 1.422(4) . ?
C10 C11 1.425(4) . ?
C11 C12 1.370(4) . ?
C12 C13 1.404(5) . ?
C13 C14 1.372(4) . ?
C14 C15 1.422(4) . ?
C15 C16 1.436(4) . ?
C16 C17 1.377(4) . ?
C16 C19 1.512(4) . ?
C17 C18 1.425(4) . ?
C20 C25 1.382(4) . ?
C20 C21 1.387(4) . ?
C21 C22 1.384(5) . ?
C22 C23 1.391(5) . ?
C23 C24 1.384(5) . ?
C23 C26 1.510(5) . ?
C24 C25 1.395(5) . ?
C27 C28 1.515(4) . ?
C28 C37 1.371(4) . ?
C28 C29 1.433(4) . ?
C29 C30 1.418(4) . ?
C29 C34 1.431(4) . ?
C30 C31 1.374(4) . ?
C31 C32 1.402(5) . ?
C32 C33 1.371(5) . ?
C33 C34 1.416(4) . ?
C34 C35 1.436(4) . ?
C35 C36 1.376(4) . ?
C35 C38 1.515(4) . ?
C36 C37 1.427(4) . ?
C46 C46 1.078(17) 2_665 ?
C46 Cl11 1.720(11) 2_665 ?
C46 Cl12 1.856(10) 2_665 ?
C46 Cl10 2.077(11) 2_665 ?
