#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:57:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178830 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/84/4108445.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_4108445
loop_
_publ_author_name
'Jeyaraman Sankar'
'Shigeki Mori'
'Shohei Saito'
'Harapriya Rath'
'Masaaki Suzuki'
'Yasuhide Inokuma'
'Hiroshi Shinokubo'
'Kil Suk Kim'
'Zin Seok Yoon'
'Jae-Yoon Shin'
'Jong Min Lim'
'Yoichi Matsuzaki'
'Osamu Matsushita'
'Atsuya Muranaka'
'Nagao Kobayashi'
'Dongho Kim'
'Atsuhiro Osuka'
_publ_section_title
;
 Unambiguous Identification of Möbius Aromaticity for
 meso-Aryl-Substituted [28]Hexaphyrins(1.1.1.1.1.1)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13568
_journal_page_last               13579
_journal_paper_doi               10.1021/ja801983d
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C66 H32 Cl12 N6, 5(C4 H8 O)'
_chemical_formula_sum            'C86 H72 Cl12 N6 O5'
_chemical_formula_weight         1694.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.284(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.855(9)
_cell_length_b                   13.058(5)
_cell_length_c                   21.941(6)
_cell_measurement_reflns_used    21800
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     8023(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36438
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.9678
_exptl_absorpt_correction_T_min  0.9117
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       prism
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0718
_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)+(0.0784P)²+25.3217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                5672
_reflns_number_total             9102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja801983d_si_003.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        8023(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4108445
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
Cl1 Cl 0.38407(4) 0.14223(9) 0.78726(5) 0.0415(3) Uani 1 1 d .
Cl2 Cl 0.34775(4) -0.13461(8) 0.59265(5) 0.0379(3) Uani 1 1 d .
Cl3 Cl 0.19229(4) 0.11122(8) 0.75097(5) 0.0368(3) Uani 1 1 d .
Cl4 Cl 0.20624(4) -0.12981(7) 0.55763(5) 0.0338(2) Uani 1 1 d .
Cl5 Cl 0.02855(4) 0.40771(15) 0.55894(8) 0.0812(6) Uani 1 1 d .
Cl6 Cl -0.02335(4) 0.11524(10) 0.37445(8) 0.0594(4) Uani 1 1 d .
O1S O 0.14757(19) 0.0818(5) 0.3667(3) 0.118(2) Uani 1 1 d .
O2S O 0.18536(9) 0.4221(2) 0.51967(13) 0.0292(6) Uani 1 1 d .
O3S O 0.0000 0.6143(5) 0.2500 0.103(2) Uani 1 2 d S
N1 N 0.39309(10) 0.1813(2) 0.57750(14) 0.0238(7) Uani 1 1 d .
H1 H 0.3675 0.2132 0.5519 0.029 Uiso 1 1 calc R
N2 N 0.27511(10) 0.0671(2) 0.63745(14) 0.0223(6) Uani 1 1 d .
N3 N 0.12934(10) 0.1835(2) 0.53459(15) 0.0246(7) Uani 1 1 d .
C1 C 0.43801(12) 0.1895(3) 0.57410(18) 0.0259(8) Uani 1 1 d .
C2 C 0.46885(13) 0.1281(3) 0.62513(19) 0.0288(8) Uani 1 1 d .
H2 H 0.5023 0.1202 0.6351 0.035 Uiso 1 1 calc R
C3 C 0.44259(13) 0.0830(3) 0.65700(19) 0.0293(8) Uani 1 1 d .
H3 H 0.4542 0.0376 0.6929 0.035 Uiso 1 1 calc R
C4 C 0.39402(12) 0.1158(3) 0.62682(17) 0.0240(8) Uani 1 1 d .
C5 C 0.35593(12) 0.0833(3) 0.64530(17) 0.0225(7) Uani 1 1 d .
C6 C 0.30868(12) 0.1203(3) 0.62226(16) 0.0205(7) Uani 1 1 d .
C7 C 0.28795(12) 0.2107(3) 0.58374(17) 0.0237(8) Uani 1 1 d .
H7 H 0.3043 0.2612 0.5683 0.028 Uiso 1 1 calc R
C8 C 0.24054(12) 0.2083(3) 0.57435(17) 0.0226(7) Uani 1 1 d .
H8 H 0.2170 0.2565 0.5510 0.027 Uiso 1 1 calc R
C9 C 0.23322(12) 0.1165(3) 0.60749(17) 0.0216(7) Uani 1 1 d .
C10 C 0.19144(12) 0.0762(3) 0.61328(17) 0.0228(7) Uani 1 1 d .
C11 C 0.14433(12) 0.1119(3) 0.58301(18) 0.0237(8) Uani 1 1 d .
C12 C 0.10439(13) 0.0740(3) 0.60021(19) 0.0291(8) Uani 1 1 d .
H12 H 0.1056 0.0233 0.6318 0.035 Uiso 1 1 calc R
C13 C 0.06544(13) 0.1249(3) 0.5626(2) 0.0304(9) Uani 1 1 d .
H13 H 0.0339 0.1188 0.5633 0.036 Uiso 1 1 calc R
C14 C 0.08107(13) 0.1911(3) 0.52060(19) 0.0277(8) Uani 1 1 d .
C15 C 0.05013(12) 0.2533(3) 0.47207(18) 0.0267(8) Uani 1 1 d .
C16 C 0.36498(12) -0.0022(3) 0.69309(17) 0.0248(8) Uani 1 1 d .
C17 C 0.37612(14) 0.0167(3) 0.75894(19) 0.0308(9) Uani 1 1 d .
C18 C 0.38113(14) -0.0609(4) 0.8039(2) 0.0370(10) Uani 1 1 d .
H18 H 0.3881 -0.0453 0.8485 0.044 Uiso 1 1 calc R
C19 C 0.37578(15) -0.1614(4) 0.7829(2) 0.0413(11) Uani 1 1 d .
H19 H 0.3787 -0.2153 0.8131 0.050 Uiso 1 1 calc R
C20 C 0.36625(14) -0.1834(3) 0.7183(2) 0.0370(10) Uani 1 1 d .
H20 H 0.3634 -0.2526 0.7040 0.044 Uiso 1 1 calc R
C21 C 0.36078(13) -0.1047(3) 0.67424(19) 0.0281(8) Uani 1 1 d .
C22 C 0.19865(12) -0.0154(3) 0.65691(18) 0.0240(8) Uani 1 1 d .
C23 C 0.19972(13) -0.0089(3) 0.72068(18) 0.0269(8) Uani 1 1 d .
C24 C 0.20741(14) -0.0921(3) 0.76220(19) 0.0326(9) Uani 1 1 d .
H24 H 0.2074 -0.0843 0.8052 0.039 Uiso 1 1 calc R
C25 C 0.21515(14) -0.1872(3) 0.7394(2) 0.0352(9) Uani 1 1 d .
H25 H 0.2202 -0.2455 0.7668 0.042 Uiso 1 1 calc R
C26 C 0.21549(13) -0.1972(3) 0.67713(19) 0.0299(8) Uani 1 1 d .
H26 H 0.2217 -0.2620 0.6621 0.036 Uiso 1 1 calc R
C27 C 0.20672(13) -0.1130(3) 0.63650(18) 0.0267(8) Uani 1 1 d .
C28 C -0.00067(13) 0.2594(3) 0.46849(19) 0.0299(9) Uani 1 1 d .
C29 C -0.01419(14) 0.3273(4) 0.5081(2) 0.0421(11) Uani 1 1 d .
C30 C -0.06042(16) 0.3326(4) 0.5082(2) 0.0491(12) Uani 1 1 d .
H30 H -0.0684 0.3797 0.5359 0.059 Uiso 1 1 calc R
C31 C -0.09465(15) 0.2691(4) 0.4681(3) 0.0481(12) Uani 1 1 d .
H31 H -0.1264 0.2714 0.4685 0.058 Uiso 1 1 calc R
C32 C -0.08320(14) 0.2025(4) 0.4274(3) 0.0472(12) Uani 1 1 d .
H32 H -0.1070 0.1593 0.3992 0.057 Uiso 1 1 calc R
C33 C -0.03672(14) 0.1983(3) 0.4277(2) 0.0371(10) Uani 1 1 d .
C1S C 0.1399(3) 0.0068(6) 0.4069(3) 0.087(2) Uani 1 1 d .
H1S1 H 0.1617 -0.0515 0.4095 0.104 Uiso 1 1 calc R
H1S2 H 0.1475 0.0349 0.4512 0.104 Uiso 1 1 calc R
C2S C 0.0947(4) -0.0269(10) 0.3853(5) 0.170(6) Uani 1 1 d .
H2S1 H 0.0752 0.0076 0.4077 0.204 Uiso 1 1 calc R
H2S2 H 0.0930 -0.1020 0.3904 0.204 Uiso 1 1 calc R
C3S C 0.0781(4) 0.0059(11) 0.3091(6) 0.205(7) Uani 1 1 d .
H3S1 H 0.0883 -0.0445 0.2828 0.246 Uiso 1 1 calc R
H3S2 H 0.0432 0.0170 0.2898 0.246 Uiso 1 1 calc R
C4S C 0.1033(3) 0.0960(6) 0.3171(4) 0.110(3) Uani 1 1 d .
H4S1 H 0.0854 0.1519 0.3289 0.132 Uiso 1 1 calc R
H4S2 H 0.1081 0.1149 0.2761 0.132 Uiso 1 1 calc R
C5S C 0.23000(14) 0.4759(3) 0.53745(19) 0.0303(9) Uani 1 1 d .
H5S1 H 0.2370 0.4963 0.4982 0.036 Uiso 1 1 calc R
H5S2 H 0.2564 0.4322 0.5649 0.036 Uiso 1 1 calc R
C6S C 0.22410(15) 0.5693(3) 0.5747(2) 0.0340(9) Uani 1 1 d .
H6S1 H 0.2099 0.6270 0.5451 0.041 Uiso 1 1 calc R
H6S2 H 0.2551 0.5913 0.6068 0.041 Uiso 1 1 calc R
C7S C 0.19020(15) 0.5308(3) 0.6085(2) 0.0361(9) Uani 1 1 d .
H7S1 H 0.2082 0.5077 0.6533 0.043 Uiso 1 1 calc R
H7S2 H 0.1676 0.5852 0.6102 0.043 Uiso 1 1 calc R
C8S C 0.1645(2) 0.4436(4) 0.5675(3) 0.0659(17) Uani 1 1 d .
H8S1 H 0.1666 0.3824 0.5949 0.079 Uiso 1 1 calc R
H8S2 H 0.1304 0.4612 0.5461 0.079 Uiso 1 1 calc R
C9S C 0.0066(2) 0.6779(6) 0.3020(4) 0.086(2) Uani 1 1 d .
H9S1 H 0.0406 0.6755 0.3304 0.103 Uiso 1 1 calc R
H9S2 H -0.0127 0.6525 0.3276 0.103 Uiso 1 1 calc R
C10S C -0.0067(3) 0.7850(6) 0.2831(4) 0.110(3) Uani 1 1 d .
H10A H 0.0129 0.8343 0.3158 0.132 Uiso 1 1 calc R
H10B H -0.0410 0.7982 0.2742 0.132 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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'
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
C1S O1S C4S 105.5(6) . .
C8S O2S C5S 107.8(3) . .
C9S O3S C9S 105.3(8) . 2
C4 N1 C1 109.8(3) . .
C4 N1 H1 125.1 . .
C1 N1 H1 125.1 . .
C6 N2 C9 105.9(3) . .
C11 N3 C14 105.0(3) . .
N1 C1 C15 125.3(3) . 7_556
N1 C1 C2 106.9(3) . .
C15 C1 C2 127.8(3) 7_556 .
C3 C2 C1 108.6(3) . .
C3 C2 H2 125.7 . .
C1 C2 H2 125.7 . .
C2 C3 C4 107.8(3) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
N1 C4 C5 128.5(3) . .
N1 C4 C3 106.9(3) . .
C5 C4 C3 124.6(3) . .
C4 C5 C6 127.2(3) . .
C4 C5 C16 117.7(3) . .
C6 C5 C16 115.1(3) . .
N2 C6 C5 118.1(3) . .
N2 C6 C7 110.9(3) . .
C5 C6 C7 131.0(3) . .
C8 C7 C6 106.2(3) . .
C8 C7 H7 126.9 . .
C6 C7 H7 126.9 . .
C7 C8 C9 105.8(3) . .
C7 C8 H8 127.1 . .
C9 C8 H8 127.1 . .
N2 C9 C10 118.6(3) . .
N2 C9 C8 111.1(3) . .
C10 C9 C8 130.3(3) . .
C9 C10 C11 127.4(3) . .
C9 C10 C22 115.0(3) . .
C11 C10 C22 117.6(3) . .
N3 C11 C10 126.6(3) . .
N3 C11 C12 110.9(3) . .
C10 C11 C12 122.5(3) . .
C13 C12 C11 106.5(3) . .
C13 C12 H12 126.7 . .
C11 C12 H12 126.7 . .
C12 C13 C14 106.5(3) . .
C12 C13 H13 126.8 . .
C14 C13 H13 126.8 . .
N3 C14 C15 125.3(3) . .
N3 C14 C13 111.0(3) . .
C15 C14 C13 123.7(3) . .
C1 C15 C14 126.4(3) 7_556 .
C1 C15 C28 116.1(3) 7_556 .
C14 C15 C28 117.4(3) . .
C17 C16 C21 116.4(3) . .
C17 C16 C5 121.2(3) . .
C21 C16 C5 122.3(3) . .
C18 C17 C16 122.5(4) . .
C18 C17 Cl1 117.9(3) . .
C16 C17 Cl1 119.6(3) . .
C19 C18 C17 119.1(4) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C20 C19 C18 120.1(4) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 119.8(4) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C20 C21 C16 122.0(4) . .
C20 C21 Cl2 118.9(3) . .
C16 C21 Cl2 119.1(3) . .
C23 C22 C27 115.5(3) . .
C23 C22 C10 122.8(3) . .
C27 C22 C10 121.6(3) . .
C24 C23 C22 123.7(4) . .
C24 C23 Cl3 117.9(3) . .
C22 C23 Cl3 118.4(3) . .
C23 C24 C25 118.3(4) . .
C23 C24 H24 120.8 . .
C25 C24 H24 120.8 . .
C26 C25 C24 120.2(4) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C25 C26 C27 120.0(4) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C22 122.2(4) . .
C26 C27 Cl4 118.4(3) . .
C22 C27 Cl4 119.3(3) . .
C33 C28 C29 116.1(4) . .
C33 C28 C15 123.3(4) . .
C29 C28 C15 120.6(4) . .
C30 C29 C28 122.5(4) . .
C30 C29 Cl5 118.8(4) . .
C28 C29 Cl5 118.7(3) . .
C31 C30 C29 119.3(5) . .
C31 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
C32 C31 C30 120.2(4) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C31 C32 C33 119.8(4) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C32 C33 C28 122.1(4) . .
C32 C33 Cl6 119.0(4) . .
C28 C33 Cl6 119.0(3) . .
C2S C1S O1S 112.0(7) . .
C2S C1S H1S1 109.2 . .
O1S C1S H1S1 109.2 . .
C2S C1S H1S2 109.2 . .
O1S C1S H1S2 109.2 . .
H1S1 C1S H1S2 107.9 . .
C1S C2S C3S 100.8(7) . .
C1S C2S H2S1 111.6 . .
C3S C2S H2S1 111.6 . .
C1S C2S H2S2 111.6 . .
C3S C2S H2S2 111.6 . .
H2S1 C2S H2S2 109.4 . .
C4S C3S C2S 97.8(8) . .
C4S C3S H3S1 112.2 . .
C2S C3S H3S1 112.2 . .
C4S C3S H3S2 112.2 . .
C2S C3S H3S2 112.2 . .
H3S1 C3S H3S2 109.8 . .
C3S C4S O1S 108.2(7) . .
C3S C4S H4S1 110.1 . .
O1S C4S H4S1 110.1 . .
C3S C4S H4S2 110.1 . .
O1S C4S H4S2 110.1 . .
H4S1 C4S H4S2 108.4 . .
O2S C5S C6S 105.7(3) . .
O2S C5S H5S1 110.6 . .
C6S C5S H5S1 110.6 . .
O2S C5S H5S2 110.6 . .
C6S C5S H5S2 110.6 . .
H5S1 C5S H5S2 108.7 . .
C5S C6S C7S 102.5(3) . .
C5S C6S H6S1 111.3 . .
C7S C6S H6S1 111.3 . .
C5S C6S H6S2 111.3 . .
C7S C6S H6S2 111.3 . .
H6S1 C6S H6S2 109.2 . .
C8S C7S C6S 104.3(3) . .
C8S C7S H7S1 110.9 . .
C6S C7S H7S1 110.9 . .
C8S C7S H7S2 110.9 . .
C6S C7S H7S2 110.9 . .
H7S1 C7S H7S2 108.9 . .
O2S C8S C7S 109.4(4) . .
O2S C8S H8S1 109.8 . .
C7S C8S H8S1 109.8 . .
O2S C8S H8S2 109.8 . .
C7S C8S H8S2 109.8 . .
H8S1 C8S H8S2 108.2 . .
O3S C9S C10S 113.2(7) . .
O3S C9S H9S1 108.9 . .
C10S C9S H9S1 108.9 . .
O3S C9S H9S2 108.9 . .
C10S C9S H9S2 108.9 . .
H9S1 C9S H9S2 107.7 . .
C9S C10S C10S 97.2(5) . 2
C9S C10S H10A 112.3 . .
C10S C10S H10A 112.3 2 .
C9S C10S H10B 112.3 . .
C10S C10S H10B 112.3 2 .
H10A C10S H10B 109.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C17 1.739(4) .
Cl2 C21 1.739(4) .
Cl3 C23 1.748(4) .
Cl4 C27 1.739(4) .
Cl5 C29 1.729(5) .
Cl6 C33 1.739(5) .
O1S C1S 1.389(8) .
O1S C4S 1.403(8) .
O2S C8S 1.420(5) .
O2S C5S 1.436(4) .
O3S C9S 1.370(8) .
O3S C9S 1.370(8) 2
N1 C4 1.372(5) .
N1 C1 1.373(4) .
N1 H1 0.8800 .
N2 C6 1.352(4) .
N2 C9 1.357(4) .
N3 C11 1.368(5) .
N3 C14 1.369(4) .
C1 C15 1.399(5) 7_556
C1 C2 1.425(5) .
C2 C3 1.353(5) .
C2 H2 0.9500 .
C3 C4 1.435(5) .
C3 H3 0.9500 .
C4 C5 1.399(5) .
C5 C6 1.409(5) .
C5 C16 1.491(5) .
C6 C7 1.459(5) .
C7 C8 1.358(5) .
C7 H7 0.9500 .
C8 C9 1.458(5) .
C8 H8 0.9500 .
C9 C10 1.399(5) .
C10 C11 1.410(5) .
C10 C22 1.500(5) .
C11 C12 1.456(5) .
C12 C13 1.346(5) .
C12 H12 0.9500 .
C13 C14 1.453(5) .
C13 H13 0.9500 .
C14 C15 1.402(5) .
C15 C1 1.399(5) 7_556
C15 C28 1.493(5) .
C16 C17 1.388(5) .
C16 C21 1.394(5) .
C17 C18 1.386(6) .
C18 C19 1.381(6) .
C18 H18 0.9500 .
C19 C20 1.376(6) .
C19 H19 0.9500 .
C20 C21 1.381(5) .
C20 H20 0.9500 .
C22 C23 1.391(5) .
C22 C27 1.400(5) .
C23 C24 1.385(5) .
C24 C25 1.388(6) .
C24 H24 0.9500 .
C25 C26 1.375(6) .
C25 H25 0.9500 .
C26 C27 1.382(5) .
C26 H26 0.9500 .
C28 C33 1.388(6) .
C28 C29 1.395(6) .
C29 C30 1.383(6) .
C30 C31 1.372(7) .
C30 H30 0.9500 .
C31 C32 1.372(7) .
C31 H31 0.9500 .
C32 C33 1.387(6) .
C32 H32 0.9500 .
C1S C2S 1.341(10) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C3S 1.627(13) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.375(12) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
C5S C6S 1.513(5) .
C5S H5S1 0.9900 .
C5S H5S2 0.9900 .
C6S C7S 1.531(6) .
C6S H6S1 0.9900 .
C6S H6S2 0.9900 .
C7S C8S 1.488(6) .
C7S H7S1 0.9900 .
C7S H7S2 0.9900 .
C8S H8S1 0.9900 .
C8S H8S2 0.9900 .
C9S C10S 1.473(10) .
C9S H9S1 0.9900 .
C9S H9S2 0.9900 .
C10S C10S 1.635(16) 2
C10S H10A 0.9900 .
C10S H10B 0.9900 .
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
C4 N1 C1 C15 177.4(4) . 7_556
C4 N1 C1 C2 -1.6(4) . .
N1 C1 C2 C3 1.3(5) . .
C15 C1 C2 C3 -177.7(4) 7_556 .
C1 C2 C3 C4 -0.5(5) . .
C1 N1 C4 C5 -177.4(4) . .
C1 N1 C4 C3 1.3(4) . .
C2 C3 C4 N1 -0.5(4) . .
C2 C3 C4 C5 178.3(4) . .
N1 C4 C5 C6 -8.4(6) . .
C3 C4 C5 C6 173.0(4) . .
N1 C4 C5 C16 169.5(4) . .
C3 C4 C5 C16 -9.1(6) . .
C9 N2 C6 C5 -177.7(3) . .
C9 N2 C6 C7 3.1(4) . .
C4 C5 C6 N2 168.6(3) . .
C16 C5 C6 N2 -9.3(5) . .
C4 C5 C6 C7 -12.4(6) . .
C16 C5 C6 C7 169.7(3) . .
N2 C6 C7 C8 -2.1(4) . .
C5 C6 C7 C8 178.9(4) . .
C6 C7 C8 C9 0.1(4) . .
C6 N2 C9 C10 178.2(3) . .
C6 N2 C9 C8 -3.1(4) . .
C7 C8 C9 N2 1.8(4) . .
C7 C8 C9 C10 -179.7(4) . .
N2 C9 C10 C11 -175.9(3) . .
C8 C9 C10 C11 5.7(6) . .
N2 C9 C10 C22 4.1(5) . .
C8 C9 C10 C22 -174.4(3) . .
C14 N3 C11 C10 179.0(4) . .
C14 N3 C11 C12 -0.4(4) . .
C9 C10 C11 N3 10.4(6) . .
C22 C10 C11 N3 -169.5(4) . .
C9 C10 C11 C12 -170.3(4) . .
C22 C10 C11 C12 9.7(5) . .
N3 C11 C12 C13 -1.2(5) . .
C10 C11 C12 C13 179.4(4) . .
C11 C12 C13 C14 2.1(4) . .
C11 N3 C14 C15 -177.7(4) . .
C11 N3 C14 C13 1.7(4) . .
C12 C13 C14 N3 -2.5(5) . .
C12 C13 C14 C15 176.9(4) . .
N3 C14 C15 C1 6.4(7) . 7_556
C13 C14 C15 C1 -173.0(4) . 7_556
N3 C14 C15 C28 -174.0(4) . .
C13 C14 C15 C28 6.6(6) . .
C4 C5 C16 C17 96.2(4) . .
C6 C5 C16 C17 -85.7(4) . .
C4 C5 C16 C21 -86.7(4) . .
C6 C5 C16 C21 91.5(4) . .
C21 C16 C17 C18 -2.4(6) . .
C5 C16 C17 C18 174.9(4) . .
C21 C16 C17 Cl1 177.8(3) . .
C5 C16 C17 Cl1 -4.8(5) . .
C16 C17 C18 C19 1.3(6) . .
Cl1 C17 C18 C19 -178.9(3) . .
C17 C18 C19 C20 0.9(6) . .
C18 C19 C20 C21 -1.7(6) . .
C19 C20 C21 C16 0.5(6) . .
C19 C20 C21 Cl2 -178.9(3) . .
C17 C16 C21 C20 1.5(5) . .
C5 C16 C21 C20 -175.8(3) . .
C17 C16 C21 Cl2 -179.1(3) . .
C5 C16 C21 Cl2 3.6(5) . .
C9 C10 C22 C23 99.8(4) . .
C11 C10 C22 C23 -80.3(4) . .
C9 C10 C22 C27 -77.6(4) . .
C11 C10 C22 C27 102.4(4) . .
C27 C22 C23 C24 -1.0(5) . .
C10 C22 C23 C24 -178.5(4) . .
C27 C22 C23 Cl3 177.5(3) . .
C10 C22 C23 Cl3 0.0(5) . .
C22 C23 C24 C25 0.9(6) . .
Cl3 C23 C24 C25 -177.6(3) . .
C23 C24 C25 C26 0.5(6) . .
C24 C25 C26 C27 -1.9(6) . .
C25 C26 C27 C22 1.8(6) . .
C25 C26 C27 Cl4 -178.7(3) . .
C23 C22 C27 C26 -0.4(5) . .
C10 C22 C27 C26 177.1(3) . .
C23 C22 C27 Cl4 -179.9(3) . .
C10 C22 C27 Cl4 -2.4(5) . .
C1 C15 C28 C33 84.8(5) 7_556 .
C14 C15 C28 C33 -94.9(5) . .
C1 C15 C28 C29 -96.5(5) 7_556 .
C14 C15 C28 C29 83.8(5) . .
C33 C28 C29 C30 1.5(6) . .
C15 C28 C29 C30 -177.3(4) . .
C33 C28 C29 Cl5 -178.7(3) . .
C15 C28 C29 Cl5 2.5(6) . .
C28 C29 C30 C31 -0.1(7) . .
Cl5 C29 C30 C31 -179.9(4) . .
C29 C30 C31 C32 -1.2(7) . .
C30 C31 C32 C33 1.0(7) . .
C31 C32 C33 C28 0.5(7) . .
C31 C32 C33 Cl6 -178.6(4) . .
C29 C28 C33 C32 -1.7(6) . .
C15 C28 C33 C32 177.1(4) . .
C29 C28 C33 Cl6 177.4(3) . .
C15 C28 C33 Cl6 -3.8(5) . .
C4S O1S C1S C2S 0.8(12) . .
O1S C1S C2S C3S 21.2(13) . .
C1S C2S C3S C4S -35.7(13) . .
C2S C3S C4S O1S 37.8(12) . .
C1S O1S C4S C3S -27.8(12) . .
C8S O2S C5S C6S -28.7(5) . .
O2S C5S C6S C7S 32.2(4) . .
C5S C6S C7S C8S -23.8(5) . .
C5S O2S C8S C7S 13.1(6) . .
C6S C7S C8S O2S 7.6(6) . .
C9S O3S C9S C10S 13.7(4) 2 .
O3S C9S C10S C10S -31.1(9) . 2
