#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:45:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180314 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/28/7152810.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_7152810
loop_
_publ_author_name
'Sharma, Sanyog'
'Hundal, Maninder Singh'
'Hundal, Geeta'
_publ_section_title
;
 Dual channel chromo/fluorogenic chemosensors for cyanide and fluoride
 ions--an example of in situ acid catalysis of the Strecker reaction for
 cyanide ion chemodosimetry.
;
_journal_issue                   4
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              654
_journal_page_last               661
_journal_paper_doi               10.1039/c2ob27096j
_journal_volume                  11
_journal_year                    2013
_chemical_formula_moiety         '3(C37 H34 N2 O2 S2), C Cl4'
_chemical_formula_sum            'C112 H102 Cl4 N6 O6 S6'
_chemical_formula_weight         1962.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   23.896(7)
_cell_length_b                   23.896(7)
_cell_length_c                   30.268(9)
_cell_measurement_reflns_used    4397
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.64
_cell_volume                     14968(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19836
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6168
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5877
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0683
_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)+(0.1555P)²+9.4232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2613
_reflns_number_gt                3146
_reflns_number_total             5877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob27096j.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7152810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.66096(17) 0.02738(17) 0.41058(13) 0.0690(10) Uani 1 1 d . . .
C2 C 0.63304(17) 0.06645(16) 0.41378(12) 0.0633(9) Uani 1 1 d . . .
C3 C 0.5986(2) 0.06435(18) 0.45162(14) 0.0759(11) Uani 1 1 d . . .
C4 C 0.5940(2) 0.0241(2) 0.48611(14) 0.0843(12) Uani 1 1 d . . .
H4 H 0.5710 0.0227 0.5113 0.101 Uiso 1 1 calc R . .
C5 C 0.6223(2) -0.0140(2) 0.48437(16) 0.0855(13) Uani 1 1 d . . .
C6 C 0.65611(19) -0.01296(18) 0.44616(16) 0.0769(11) Uani 1 1 d . . .
C7 C 0.64108(19) 0.11205(17) 0.37714(12) 0.0706(10) Uani 1 1 d . . .
H7A H 0.6840 0.1301 0.3645 0.085 Uiso 1 1 calc R . .
H7B H 0.6363 0.1473 0.3887 0.085 Uiso 1 1 calc R . .
C8 C 0.60145(18) 0.12924(19) 0.29357(12) 0.0678(10) Uani 1 1 d . . .
C9 C 0.64792(19) 0.1937(2) 0.29902(15) 0.0797(11) Uani 1 1 d . . .
H9 H 0.6706 0.2072 0.3255 0.096 Uiso 1 1 calc R . .
C10 C 0.6608(2) 0.2374(2) 0.26648(19) 0.0908(14) Uani 1 1 d . . .
H10 H 0.6919 0.2804 0.2710 0.109 Uiso 1 1 calc R . .
C11 C 0.6292(3) 0.2193(3) 0.2278(2) 0.1049(17) Uani 1 1 d . . .
H11 H 0.6388 0.2499 0.2058 0.126 Uiso 1 1 calc R . .
C12 C 0.5829(3) 0.1559(3) 0.22045(15) 0.0953(14) Uani 1 1 d . . .
H12 H 0.5610 0.1438 0.1936 0.114 Uiso 1 1 calc R . .
C13 C 0.56874(19) 0.1098(2) 0.25354(12) 0.0700(10) Uani 1 1 d . . .
C14 C 0.4897(2) 0.0181(3) 0.21441(14) 0.0858(13) Uani 1 1 d . . .
H14 H 0.4943 0.0453 0.1910 0.103 Uiso 1 1 calc R . .
C15 C 0.4450(2) -0.0500(3) 0.20989(15) 0.0874(13) Uani 1 1 d . . .
C16 C 0.4341(2) -0.0933(3) 0.24389(18) 0.0962(14) Uani 1 1 d . . .
C17 C 0.3904(3) -0.1583(3) 0.2389(2) 0.129(2) Uani 1 1 d . . .
H17 H 0.3828 -0.1873 0.2617 0.155 Uiso 1 1 calc R . .
C18 C 0.3579(3) -0.1791(4) 0.1987(3) 0.149(3) Uani 1 1 d . . .
H18 H 0.3292 -0.2230 0.1949 0.179 Uiso 1 1 calc R . .
C19 C 0.3657(4) -0.1398(5) 0.1656(3) 0.149(3) Uani 1 1 d . . .
H19 H 0.3421 -0.1554 0.1396 0.178 Uiso 1 1 calc R . .
C20 C 0.4097(3) -0.0747(4) 0.17066(18) 0.127(2) Uani 1 1 d . . .
H20 H 0.4161 -0.0466 0.1475 0.153 Uiso 1 1 calc R . .
C21 C 0.6876(2) -0.0537(2) 0.44350(19) 0.0970(14) Uani 1 1 d . . .
H21A H 0.6962 -0.0634 0.4730 0.116 Uiso 1 1 calc R . .
H21B H 0.7284 -0.0304 0.4279 0.116 Uiso 1 1 calc R . .
C22 C 0.6876(2) -0.1551(2) 0.39686(19) 0.0995(15) Uani 1 1 d . . .
C23 C 0.7495(3) -0.1121(3) 0.3817(3) 0.139(2) Uani 1 1 d . . .
H23 H 0.7638 -0.0680 0.3811 0.167 Uiso 1 1 calc R . .
C24 C 0.7897(3) -0.1340(4) 0.3677(3) 0.161(3) Uani 1 1 d . . .
H24 H 0.8300 -0.1050 0.3561 0.193 Uiso 1 1 calc R . .
C25 C 0.7710(4) -0.1981(4) 0.3705(3) 0.149(3) Uani 1 1 d . . .
H25 H 0.7998 -0.2121 0.3634 0.178 Uiso 1 1 calc R . .
C26 C 0.7107(3) -0.2405(3) 0.3837(2) 0.122(2) Uani 1 1 d . . .
H26 H 0.6979 -0.2842 0.3846 0.146 Uiso 1 1 calc R . .
C27 C 0.6661(3) -0.2210(2) 0.39631(16) 0.0933(14) Uani 1 1 d . . .
C28 C 0.5712(3) -0.3231(2) 0.39755(16) 0.1000(15) Uani 1 1 d . . .
H28 H 0.5925 -0.3379 0.3794 0.120 Uiso 1 1 calc R . .
C29 C 0.5063(3) -0.3674(2) 0.41021(15) 0.0950(14) Uani 1 1 d . . .
C30 C 0.4707(3) -0.3480(3) 0.43554(17) 0.1078(16) Uani 1 1 d . . .
C31 C 0.4065(4) -0.3925(4) 0.4463(2) 0.141(2) Uani 1 1 d . . .
H31 H 0.3820 -0.3799 0.4630 0.169 Uiso 1 1 calc R . .
C32 C 0.3801(4) -0.4557(3) 0.4314(3) 0.148(2) Uani 1 1 d . . .
H32 H 0.3370 -0.4850 0.4375 0.178 Uiso 1 1 calc R . .
C33 C 0.4151(4) -0.4762(3) 0.4085(2) 0.138(2) Uani 1 1 d . . .
H33 H 0.3974 -0.5194 0.4007 0.166 Uiso 1 1 calc R . .
C34 C 0.4772(3) -0.4315(3) 0.39710(19) 0.1219(19) Uani 1 1 d . . .
H34 H 0.5007 -0.4447 0.3799 0.146 Uiso 1 1 calc R . .
C35 C 0.6963(2) 0.0286(2) 0.36984(16) 0.0932(13) Uani 1 1 d . . .
H35A H 0.6842 0.0470 0.3460 0.140 Uiso 1 1 calc R . .
H35B H 0.6856 -0.0146 0.3623 0.140 Uiso 1 1 calc R . .
H35C H 0.7420 0.0543 0.3749 0.140 Uiso 1 1 calc R . .
C36 C 0.5671(3) 0.1049(2) 0.45610(18) 0.1069(16) Uani 1 1 d . . .
H36A H 0.5432 0.0944 0.4832 0.160 Uiso 1 1 calc R . .
H36B H 0.5384 0.0965 0.4317 0.160 Uiso 1 1 calc R . .
H36C H 0.5997 0.1498 0.4562 0.160 Uiso 1 1 calc R . .
C37 C 0.6144(3) -0.0578(3) 0.5229(2) 0.132(2) Uani 1 1 d . . .
H37A H 0.5891 -0.0529 0.5456 0.198 Uiso 1 1 calc R . .
H37B H 0.6562 -0.0464 0.5346 0.198 Uiso 1 1 calc R . .
H37C H 0.5931 -0.1019 0.5131 0.198 Uiso 1 1 calc R . .
N1 N 0.52313(16) 0.04239(17) 0.24906(10) 0.0729(9) Uani 1 1 d . . .
N2 N 0.6019(2) -0.26344(18) 0.41008(12) 0.0879(10) Uani 1 1 d . . .
O1 O 0.4649(2) -0.07371(16) 0.28309(12) 0.1130(11) Uani 1 1 d D . .
H1 H 0.495(2) -0.0337(13) 0.281(2) 0.136 Uiso 1 1 d D . .
O2 O 0.4964(2) -0.2857(2) 0.44980(14) 0.1353(14) Uani 1 1 d D . .
H2 H 0.5359(15) -0.263(3) 0.440(2) 0.162 Uiso 1 1 d D . .
S1 S 0.58057(5) 0.06928(5) 0.33458(4) 0.0859(4) Uani 1 1 d . . .
S2 S 0.63383(6) -0.12892(6) 0.41432(6) 0.1127(6) Uani 1 1 d . . .
C38 C 0.3333 0.6667 0.3215(5) 0.257(9) Uani 1 3 d SD . .
Cl1 Cl 0.3333 0.6667 0.27000(15) 0.1998(17) Uani 1 3 d SD A .
Cl2 Cl 0.3764(6) 0.6361(5) 0.3468(2) 0.427(6) Uani 0.849(10) 1 d PD A 1
Cl2' Cl 0.303(3) 0.713(3) 0.3419(8) 0.427(6) Uani 0.151(10) 1 d PD A 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'
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
C2 C1 C6 120.0(4) . .
C2 C1 C35 120.1(4) . .
C6 C1 C35 119.9(4) . .
C1 C2 C3 120.2(3) . .
C1 C2 C7 120.3(4) . .
C3 C2 C7 119.5(3) . .
C4 C3 C2 119.0(4) . .
C4 C3 C36 119.2(4) . .
C2 C3 C36 121.8(4) . .
C5 C4 C3 122.2(4) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
C4 C5 C6 119.1(4) . .
C4 C5 C37 119.6(5) . .
C6 C5 C37 121.2(5) . .
C5 C6 C1 119.4(4) . .
C5 C6 C21 120.2(4) . .
C1 C6 C21 120.4(4) . .
C2 C7 S1 109.8(2) . .
C2 C7 H7A 109.7 . .
S1 C7 H7A 109.7 . .
C2 C7 H7B 109.7 . .
S1 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
C9 C8 C13 118.7(4) . .
C9 C8 S1 124.1(3) . .
C13 C8 S1 117.2(3) . .
C10 C9 C8 121.1(5) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C11 C10 C9 120.8(5) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C10 C11 C12 120.6(5) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C11 C12 C13 119.7(5) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C8 C13 C12 119.1(4) . .
C8 C13 N1 116.4(3) . .
C12 C13 N1 124.5(4) . .
N1 C14 C15 122.5(4) . .
N1 C14 H14 118.7 . .
C15 C14 H14 118.7 . .
C16 C15 C20 117.7(5) . .
C16 C15 C14 121.9(4) . .
C20 C15 C14 120.4(5) . .
O1 C16 C17 117.4(6) . .
O1 C16 C15 121.8(5) . .
C17 C16 C15 120.8(5) . .
C16 C17 C18 118.0(7) . .
C16 C17 H17 121.0 . .
C18 C17 H17 121.0 . .
C19 C18 C17 123.5(8) . .
C19 C18 H18 118.3 . .
C17 C18 H18 118.3 . .
C18 C19 C20 118.3(7) . .
C18 C19 H19 120.9 . .
C20 C19 H19 120.9 . .
C19 C20 C15 121.8(7) . .
C19 C20 H20 119.1 . .
C15 C20 H20 119.1 . .
C6 C21 S2 109.2(3) . .
C6 C21 H21A 109.8 . .
S2 C21 H21A 109.8 . .
C6 C21 H21B 109.8 . .
S2 C21 H21B 109.8 . .
H21A C21 H21B 108.3 . .
C27 C22 C23 119.2(5) . .
C27 C22 S2 118.8(4) . .
C23 C22 S2 122.0(4) . .
C24 C23 C22 120.6(6) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C25 C24 C23 120.7(7) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C26 C25 C24 119.4(6) . .
C26 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
C25 C26 C27 122.2(6) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C22 C27 C26 117.6(5) . .
C22 C27 N2 117.6(4) . .
C26 C27 N2 124.7(5) . .
N2 C28 C29 123.1(5) . .
N2 C28 H28 118.4 . .
C29 C28 H28 118.4 . .
C30 C29 C34 118.4(5) . .
C30 C29 C28 121.5(4) . .
C34 C29 C28 120.2(5) . .
O2 C30 C29 121.5(5) . .
O2 C30 C31 118.6(6) . .
C29 C30 C31 119.8(5) . .
C32 C31 C30 118.7(6) . .
C32 C31 H31 120.7 . .
C30 C31 H31 120.7 . .
C33 C32 C31 122.3(7) . .
C33 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
C32 C33 C34 118.1(6) . .
C32 C33 H33 120.9 . .
C34 C33 H33 120.9 . .
C33 C34 C29 122.6(6) . .
C33 C34 H34 118.7 . .
C29 C34 H34 118.7 . .
C1 C35 H35A 109.5 . .
C1 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C1 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C3 C36 H36A 109.5 . .
C3 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C3 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C5 C37 H37A 109.5 . .
C5 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C5 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C14 N1 C13 123.0(4) . .
C28 N2 C27 121.2(4) . .
C16 O1 H1 108(4) . .
C30 O2 H2 109(5) . .
C8 S1 C7 102.63(18) . .
C22 S2 C21 102.3(2) . .
Cl1 C38 Cl2 116.7(6) . 2_665
Cl1 C38 Cl2 116.7(6) . .
Cl2 C38 Cl2 101.4(7) 2_665 .
Cl1 C38 Cl2 116.7(6) . 3_565
Cl2 C38 Cl2 101.4(7) 2_665 3_565
Cl2 C38 Cl2 101.4(7) . 3_565
Cl1 C38 Cl2' 111.0(10) . 3_565
Cl2 C38 Cl2' 65.5(18) 2_665 3_565
Cl2 C38 Cl2' 130.8(13) 3_565 3_565
Cl1 C38 Cl2' 111.0(10) . 2_665
Cl2 C38 Cl2' 130.8(13) 2_665 2_665
Cl2 C38 Cl2' 65.5(18) . 2_665
Cl2' C38 Cl2' 107.9(10) 3_565 2_665
Cl1 C38 Cl2' 111.0(10) . .
Cl2 C38 Cl2' 130.8(13) . .
Cl2 C38 Cl2' 65.5(18) 3_565 .
Cl2' C38 Cl2' 107.9(10) 3_565 .
Cl2' C38 Cl2' 107.9(10) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.396(5) .
C1 C6 1.411(6) .
C1 C35 1.486(6) .
C2 C3 1.396(5) .
C2 C7 1.498(5) .
C3 C4 1.386(6) .
C3 C36 1.502(6) .
C4 C5 1.381(6) .
C4 H4 0.9300 .
C5 C6 1.403(6) .
C5 C37 1.516(6) .
C6 C21 1.502(6) .
C7 S1 1.821(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.387(5) .
C8 C13 1.390(5) .
C8 S1 1.769(4) .
C9 C10 1.354(6) .
C9 H9 0.9300 .
C10 C11 1.341(7) .
C10 H10 0.9300 .
C11 C12 1.376(7) .
C11 H11 0.9300 .
C12 C13 1.401(6) .
C12 H12 0.9300 .
C13 N1 1.430(5) .
C14 N1 1.269(5) .
C14 C15 1.439(6) .
C14 H14 0.9300 .
C15 C16 1.389(7) .
C15 C20 1.404(7) .
C16 O1 1.350(6) .
C16 C17 1.379(7) .
C17 C18 1.397(9) .
C17 H17 0.9300 .
C18 C19 1.322(10) .
C18 H18 0.9300 .
C19 C20 1.382(10) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 S2 1.831(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.390(6) .
C22 C23 1.391(7) .
C22 S2 1.768(5) .
C23 C24 1.370(9) .
C23 H23 0.9300 .
C24 C25 1.366(10) .
C24 H24 0.9300 .
C25 C26 1.343(9) .
C25 H25 0.9300 .
C26 C27 1.413(7) .
C26 H26 0.9300 .
C27 N2 1.414(6) .
C28 N2 1.292(5) .
C28 C29 1.425(7) .
C28 H28 0.9300 .
C29 C30 1.387(7) .
C29 C34 1.387(7) .
C30 O2 1.365(6) .
C30 C31 1.400(8) .
C31 C32 1.390(9) .
C31 H31 0.9300 .
C32 C33 1.352(9) .
C32 H32 0.9300 .
C33 C34 1.370(9) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
O1 H1 0.86(2) .
O2 H2 0.87(6) .
C38 Cl1 1.558(14) .
C38 Cl2 1.712(3) 2_665
C38 Cl2 1.712(3) .
C38 Cl2 1.712(3) 3_565
C38 Cl2' 1.724(3) 3_565
C38 Cl2' 1.724(3) 2_665
C38 Cl2' 1.724(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
C6 C1 C2 C3 -1.9(5)
C35 C1 C2 C3 178.6(3)
C6 C1 C2 C7 176.7(3)
C35 C1 C2 C7 -2.8(5)
C1 C2 C3 C4 1.4(6)
C7 C2 C3 C4 -177.1(3)
C1 C2 C3 C36 -179.2(4)
C7 C2 C3 C36 2.3(6)
C2 C3 C4 C5 0.1(6)
C36 C3 C4 C5 -179.3(4)
C3 C4 C5 C6 -1.1(6)
C3 C4 C5 C37 -178.9(4)
C4 C5 C6 C1 0.7(6)
C37 C5 C6 C1 178.4(4)
C4 C5 C6 C21 179.7(4)
C37 C5 C6 C21 -2.5(6)
C2 C1 C6 C5 0.8(5)
C35 C1 C6 C5 -179.7(4)
C2 C1 C6 C21 -178.3(3)
C35 C1 C6 C21 1.2(5)
C1 C2 C7 S1 84.0(4)
C3 C2 C7 S1 -97.4(4)
C13 C8 C9 C10 1.0(6)
S1 C8 C9 C10 -178.9(3)
C8 C9 C10 C11 -0.6(6)
C9 C10 C11 C12 0.3(7)
C10 C11 C12 C13 -0.4(7)
C9 C8 C13 C12 -1.2(5)
S1 C8 C13 C12 178.8(3)
C9 C8 C13 N1 177.7(3)
S1 C8 C13 N1 -2.4(4)
C11 C12 C13 C8 0.9(6)
C11 C12 C13 N1 -177.9(4)
N1 C14 C15 C16 2.0(6)
N1 C14 C15 C20 -179.2(4)
C20 C15 C16 O1 -178.7(4)
C14 C15 C16 O1 0.2(7)
C20 C15 C16 C17 0.3(7)
C14 C15 C16 C17 179.2(5)
O1 C16 C17 C18 179.5(5)
C15 C16 C17 C18 0.5(8)
C16 C17 C18 C19 -1.6(10)
C17 C18 C19 C20 1.9(12)
C18 C19 C20 C15 -1.0(10)
C16 C15 C20 C19 -0.1(8)
C14 C15 C20 C19 -179.0(5)
C5 C6 C21 S2 97.0(4)
C1 C6 C21 S2 -83.9(4)
C27 C22 C23 C24 -2.0(10)
S2 C22 C23 C24 -178.9(6)
C22 C23 C24 C25 -3.6(12)
C23 C24 C25 C26 5.6(13)
C24 C25 C26 C27 -2.2(11)
C23 C22 C27 C26 5.2(8)
S2 C22 C27 C26 -177.8(4)
C23 C22 C27 N2 -177.2(5)
S2 C22 C27 N2 -0.3(6)
C25 C26 C27 C22 -3.3(9)
C25 C26 C27 N2 179.4(6)
N2 C28 C29 C30 3.0(8)
N2 C28 C29 C34 -177.3(5)
C34 C29 C30 O2 179.7(5)
C28 C29 C30 O2 -0.6(8)
C34 C29 C30 C31 -1.5(8)
C28 C29 C30 C31 178.2(5)
O2 C30 C31 C32 179.4(6)
C29 C30 C31 C32 0.6(10)
C30 C31 C32 C33 2.5(12)
C31 C32 C33 C34 -4.6(12)
C32 C33 C34 C29 3.6(10)
C30 C29 C34 C33 -0.6(9)
C28 C29 C34 C33 179.7(6)
C15 C14 N1 C13 178.6(3)
C8 C13 N1 C14 179.6(3)
C12 C13 N1 C14 -1.5(6)
C29 C28 N2 C27 -179.3(4)
C22 C27 N2 C28 157.0(5)
C26 C27 N2 C28 -25.6(7)
C9 C8 S1 C7 -7.7(4)
C13 C8 S1 C7 172.4(3)
C2 C7 S1 C8 -176.4(3)
C27 C22 S2 C21 144.2(4)
C23 C22 S2 C21 -38.9(6)
C6 C21 S2 C22 159.5(4)
