#------------------------------------------------------------------------------
#$Date: 2019-11-24 01:14:39 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/73/4037312.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_4037312
loop_
_publ_author_name
'Satake, Akira'
'Ishizawa, Yuki'
'Katagiri, Hiroshi'
'Kondo, Shin-Ichi'
_publ_section_title
;
 Chloride Selective Macrocyclic Bisurea Derivatives with
 2,2'-Binaphthalene Moieties as Spacers.
;
_journal_issue                   20
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9848
_journal_page_last               9857
_journal_paper_doi               10.1021/acs.joc.6b01959
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety
'C58 H60 N4 O2, C16 H36 N, 0.5(C2 H6 O S), Cl'
_chemical_formula_sum            'C75 H102 Cl N5 O2.5 S0.5'
_chemical_formula_weight         1165.10
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 95.6897(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.4480(6)
_cell_length_b                   16.3547(3)
_cell_length_c                   24.2238(4)
_cell_measurement_reflns_used    75980
_cell_measurement_temperature    203
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      3.00
_cell_volume                     13580.1(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, 2001, Kabuto et al., 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            118268
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.002
_refine_diff_density_min         -0.001
_refine_diff_density_rms         0.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         12075
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0714
_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)+(0.1103P)²+0.0001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2357
_reflns_number_gt                7704
_reflns_number_total             12075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo6b01959_si_002.cif
_cod_data_source_block           1498502
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C75 H102 Cl N5 O2.50 S0.50'
_cod_database_code               4037312
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
C1 C 0.14387(8) 0.1312(2) 0.23099(12) 0.1064(8) Uani 1 1 d . . .
O1 O 0.10873(6) 0.12741(19) 0.22777(10) 0.1402(8) Uani 1 1 d . . .
N1 N 0.16421(7) 0.16374(15) 0.19001(9) 0.1031(6) Uani 1 1 d . . .
H1 H 0.1904(13) 0.164(3) 0.1975(17) 0.155 Uiso 1 1 d . . .
N2 N 0.16812(7) 0.10690(16) 0.27611(10) 0.1056(6) Uani 1 1 d . . .
H2 H 0.1936(13) 0.115(3) 0.2754(17) 0.158 Uiso 1 1 d . . .
C2 C 0.36457(9) 0.19961(19) 0.26373(12) 0.1058(8) Uani 1 1 d . . .
O2 O 0.39976(6) 0.20717(16) 0.27286(9) 0.1220(7) Uani 1 1 d . . .
N3 N 0.34576(7) 0.16803(16) 0.21558(10) 0.1043(6) Uani 1 1 d . . .
H3 H 0.3185(13) 0.164(3) 0.2124(17) 0.156 Uiso 1 1 d . . .
N4 N 0.33867(7) 0.22088(17) 0.30133(10) 0.1076(7) Uani 1 1 d . . .
H4 H 0.3141(13) 0.206(3) 0.2926(18) 0.161 Uiso 1 1 d . . .
C3 C 0.14809(8) 0.18712(17) 0.13674(12) 0.1015(7) Uani 1 1 d . . .
C4 C 0.11018(8) 0.21326(18) 0.12622(12) 0.1048(7) Uani 1 1 d . . .
H4A H 0.0947 0.2164 0.1560 0.126 Uiso 1 1 calc R . .
C5 C 0.09343(9) 0.23557(18) 0.07282(13) 0.1066(8) Uani 1 1 d . . .
C6 C 0.11699(9) 0.23431(19) 0.03045(13) 0.1105(8) Uani 1 1 d . . .
H6 H 0.1068 0.2508 -0.0052 0.133 Uiso 1 1 calc R . .
C7 C 0.15631(8) 0.20875(18) 0.03913(12) 0.1034(7) Uani 1 1 d . . .
C8 C 0.18007(9) 0.20554(19) -0.00511(13) 0.1079(8) Uani 1 1 d . . .
H8 H 0.1697 0.2223 -0.0407 0.130 Uiso 1 1 calc R . .
C9 C 0.21762(9) 0.17868(19) 0.00261(12) 0.1059(8) Uani 1 1 d . . .
H9 H 0.2326 0.1765 -0.0278 0.127 Uiso 1 1 calc R . .
C10 C 0.23451(8) 0.15406(17) 0.05534(12) 0.1024(7) Uani 1 1 d . . .
C11 C 0.21188(8) 0.15678(17) 0.09884(12) 0.1011(7) Uani 1 1 d . . .
H11 H 0.2228 0.1402 0.1342 0.121 Uiso 1 1 calc R . .
C12 C 0.17267(8) 0.18376(17) 0.09222(12) 0.1009(7) Uani 1 1 d . . .
C13 C 0.05051(9) 0.2591(2) 0.06487(13) 0.1131(8) Uani 1 1 d . . .
C14 C 0.03669(11) 0.2794(3) 0.00484(17) 0.1443(13) Uani 1 1 d . . .
H14 H 0.0520 0.3244 -0.0076 0.216 Uiso 1 1 calc . . .
H14A H 0.0094 0.2949 0.0020 0.216 Uiso 1 1 calc . . .
H14B H 0.0399 0.2319 -0.0182 0.216 Uiso 1 1 calc . . .
C15 C 0.02575(10) 0.1873(3) 0.08201(18) 0.1341(11) Uani 1 1 d . . .
H15 H 0.0285 0.1414 0.0573 0.201 Uiso 1 1 calc . . .
H15A H -0.0014 0.2037 0.0798 0.201 Uiso 1 1 calc . . .
H15B H 0.0344 0.1714 0.1198 0.201 Uiso 1 1 calc . . .
C16 C 0.04348(12) 0.3322(3) 0.1013(2) 0.1452(13) Uani 1 1 d . . .
H16 H 0.0527 0.3198 0.1395 0.218 Uiso 1 1 calc . . .
H16A H 0.0158 0.3442 0.0987 0.218 Uiso 1 1 calc . . .
H16B H 0.0574 0.3793 0.0890 0.218 Uiso 1 1 calc . . .
C17 C 0.36322(8) 0.13417(18) 0.17058(12) 0.1021(7) Uani 1 1 d . . .
C18 C 0.40198(9) 0.11392(19) 0.17364(12) 0.1060(8) Uani 1 1 d . . .
H18 H 0.4178 0.1250 0.2067 0.127 Uiso 1 1 calc R . .
C19 C 0.41932(8) 0.07704(19) 0.12912(13) 0.1069(8) Uani 1 1 d . . .
C20 C 0.39563(9) 0.0609(2) 0.08177(13) 0.1109(8) Uani 1 1 d . . .
H20 H 0.4063 0.0355 0.0520 0.133 Uiso 1 1 calc R . .
C21 C 0.35567(8) 0.08107(19) 0.07610(12) 0.1055(8) Uani 1 1 d . . .
C22 C 0.33149(9) 0.0655(2) 0.02671(13) 0.1138(8) Uani 1 1 d . . .
H22 H 0.3422 0.0390 -0.0027 0.137 Uiso 1 1 calc R . .
C23 C 0.29343(9) 0.0874(2) 0.02037(12) 0.1110(8) Uani 1 1 d . . .
H23 H 0.2784 0.0760 -0.0133 0.133 Uiso 1 1 calc R . .
C24 C 0.27579(8) 0.12720(18) 0.06331(12) 0.1022(7) Uani 1 1 d . . .
C25 C 0.29862(8) 0.14164(17) 0.11249(12) 0.1003(7) Uani 1 1 d . . .
H25 H 0.2872 0.1672 0.1417 0.120 Uiso 1 1 calc R . .
C26 C 0.33860(8) 0.11931(17) 0.12063(12) 0.1003(7) Uani 1 1 d . . .
C27 C 0.46232(9) 0.0554(2) 0.13694(14) 0.1152(9) Uani 1 1 d . . .
C28 C 0.47710(10) 0.0196(2) 0.08489(15) 0.1293(10) Uani 1 1 d . . .
H28 H 0.4633 -0.0309 0.0751 0.194 Uiso 1 1 calc . . .
H28A H 0.5048 0.0085 0.0918 0.194 Uiso 1 1 calc . . .
H28B H 0.4726 0.0583 0.0546 0.194 Uiso 1 1 calc . . .
C29 C 0.48635(11) 0.1320(3) 0.15312(19) 0.1405(12) Uani 1 1 d . . .
H29 H 0.4813 0.1733 0.1246 0.211 Uiso 1 1 calc . . .
H29A H 0.5139 0.1183 0.1569 0.211 Uiso 1 1 calc . . .
H29B H 0.4791 0.1530 0.1881 0.211 Uiso 1 1 calc . . .
C30 C 0.46858(11) -0.0093(3) 0.18302(16) 0.1346(11) Uani 1 1 d . . .
H30 H 0.4607 0.0129 0.2173 0.202 Uiso 1 1 calc . . .
H30A H 0.4959 -0.0242 0.1883 0.202 Uiso 1 1 calc . . .
H30B H 0.4531 -0.0573 0.1725 0.202 Uiso 1 1 calc . . .
C31 C 0.15655(8) 0.06185(18) 0.32164(12) 0.1032(7) Uani 1 1 d . . .
C32 C 0.12367(9) 0.0144(2) 0.31660(13) 0.1108(8) Uani 1 1 d . A .
H32 H 0.1082 0.0134 0.2824 0.133 Uiso 1 1 calc R . .
C33 C 0.11206(9) -0.0329(2) 0.36076(13) 0.1127(8) Uani 1 1 d . . .
C34 C 0.13485(9) -0.03000(19) 0.41036(13) 0.1119(8) Uani 1 1 d . A .
H34 H 0.1275 -0.0608 0.4404 0.134 Uiso 1 1 calc R . .
C35 C 0.16909(9) 0.01798(18) 0.41753(12) 0.1039(7) Uani 1 1 d . . .
C36 C 0.19284(9) 0.02013(19) 0.46850(13) 0.1104(8) Uani 1 1 d . A .
H36 H 0.1853 -0.0099 0.4988 0.132 Uiso 1 1 calc R . .
C37 C 0.22631(9) 0.06463(19) 0.47468(12) 0.1087(8) Uani 1 1 d . . .
H37 H 0.2417 0.0642 0.5090 0.130 Uiso 1 1 calc R A .
C38 C 0.23847(9) 0.11139(18) 0.43076(12) 0.1039(7) Uani 1 1 d . A .
C39 C 0.21525(8) 0.11128(18) 0.38106(12) 0.1033(7) Uani 1 1 d . . .
H39 H 0.2227 0.1433 0.3517 0.124 Uiso 1 1 calc R A .
C40 C 0.18062(8) 0.06473(17) 0.37269(11) 0.1007(7) Uani 1 1 d . A .
C41A C 0.07532(6) -0.08287(12) 0.35090(7) 0.1298(16) Uani 0.67 1 d PDU A 1
C42A C 0.08099(13) -0.1436(3) 0.30277(14) 0.169(2) Uani 0.67 1 d PDU A 1
H42A H 0.0579 -0.1772 0.2956 0.254 Uiso 0.67 1 calc P B 1
H42B H 0.1034 -0.1782 0.3131 0.254 Uiso 0.67 1 calc P C 1
H42C H 0.0852 -0.1131 0.2696 0.254 Uiso 0.67 1 calc P D 1
C43A C 0.04114(11) -0.0289(3) 0.3324(2) 0.174(2) Uani 0.67 1 d PDU A 1
H43A H 0.0464 0.0008 0.2994 0.261 Uiso 0.67 1 calc P E 1
H43B H 0.0369 0.0096 0.3617 0.261 Uiso 0.67 1 calc P F 1
H43C H 0.0180 -0.0622 0.3243 0.261 Uiso 0.67 1 calc P G 1
C44A C 0.06800(17) -0.1351(3) 0.39984(17) 0.158(2) Uani 0.67 1 d PDU A 1
H44A H 0.0447 -0.1677 0.3908 0.237 Uiso 0.67 1 calc P H 1
H44B H 0.0644 -0.1003 0.4314 0.237 Uiso 0.67 1 calc P I 1
H44C H 0.0902 -0.1708 0.4090 0.237 Uiso 0.67 1 calc P J 1
C41B C 0.07625(14) -0.0915(3) 0.35308(19) 0.138(3) Uani 0.33 1 d PDU A 2
C42B C 0.0907(3) -0.1808(4) 0.3642(4) 0.159(4) Uani 0.33 1 d PDU A 2
H42D H 0.1086 -0.1957 0.3373 0.238 Uiso 0.33 1 calc P K 2
H42E H 0.0685 -0.2177 0.3609 0.238 Uiso 0.33 1 calc P L 2
H42F H 0.1040 -0.1845 0.4013 0.238 Uiso 0.33 1 calc P M 2
C43B C 0.0552(3) -0.0888(6) 0.2957(2) 0.150(3) Uani 0.33 1 d PDU A 2
H43D H 0.0731 -0.1032 0.2688 0.224 Uiso 0.33 1 calc P N 2
H43E H 0.0452 -0.0341 0.2880 0.224 Uiso 0.33 1 calc P O 2
H43F H 0.0337 -0.1274 0.2932 0.224 Uiso 0.33 1 calc P P 2
C44B C 0.0498(2) -0.0729(6) 0.3972(3) 0.154(3) Uani 0.33 1 d PDU A 2
H44D H 0.0397 -0.0179 0.3921 0.231 Uiso 0.33 1 calc P Q 2
H44E H 0.0644 -0.0774 0.4335 0.231 Uiso 0.33 1 calc P R 2
H44F H 0.0284 -0.1116 0.3946 0.231 Uiso 0.33 1 calc P S 2
C45 C 0.34931(8) 0.25570(18) 0.35402(12) 0.1032(7) Uani 1 1 d . . .
C46 C 0.37897(9) 0.3121(2) 0.36173(13) 0.1101(8) Uani 1 1 d . T .
H46 H 0.3928 0.3259 0.3315 0.132 Uiso 1 1 calc R . .
C47 C 0.38935(9) 0.3501(2) 0.41341(13) 0.1103(8) Uani 1 1 d . . .
C48 C 0.36929(9) 0.3281(2) 0.45688(13) 0.1111(8) Uani 1 1 d . T .
H48 H 0.3760 0.3522 0.4918 0.133 Uiso 1 1 calc R . .
C49 C 0.33875(8) 0.27046(19) 0.45114(12) 0.1057(8) Uani 1 1 d . . .
C50 C 0.31800(9) 0.2483(2) 0.49659(13) 0.1131(8) Uani 1 1 d . T .
H50 H 0.3256 0.2704 0.5318 0.136 Uiso 1 1 calc R . .
C51 C 0.28733(9) 0.1957(2) 0.49039(12) 0.1112(8) Uani 1 1 d . . .
H51 H 0.2743 0.1817 0.5214 0.133 Uiso 1 1 calc R T .
C52 C 0.27464(9) 0.16151(18) 0.43792(12) 0.1056(7) Uani 1 1 d . A .
C53 C 0.29547(8) 0.17992(18) 0.39390(12) 0.1047(7) Uani 1 1 d . . .
H53 H 0.2880 0.1557 0.3593 0.126 Uiso 1 1 calc R T .
C54 C 0.32766(8) 0.23406(18) 0.39895(11) 0.1021(7) Uani 1 1 d . T .
C55A C 0.42001(5) 0.41969(13) 0.41937(7) 0.1208(16) Uani 0.61 1 d PDU T 1
C56A C 0.43459(12) 0.4458(3) 0.36451(12) 0.144(2) Uani 0.61 1 d PDU T 1
H56A H 0.4526 0.4913 0.3710 0.216 Uiso 0.61 1 calc P U 1
H56B H 0.4126 0.4625 0.3388 0.216 Uiso 0.61 1 calc P V 1
H56C H 0.4479 0.4003 0.3489 0.216 Uiso 0.61 1 calc P W 1
C57A C 0.45406(9) 0.3889(3) 0.45847(19) 0.166(2) Uani 0.61 1 d PDU T 1
H57A H 0.4455 0.3797 0.4949 0.249 Uiso 0.61 1 calc P X 1
H57B H 0.4748 0.4292 0.4611 0.249 Uiso 0.61 1 calc P Y 1
H57C H 0.4636 0.3380 0.4443 0.249 Uiso 0.61 1 calc P Z 1
C58A C 0.40269(14) 0.4963(3) 0.4447(2) 0.154(2) Uani 0.61 1 d PDU T 1
H58A H 0.4228 0.5375 0.4515 0.231 Uiso 0.61 1 calc P A 1
H58B H 0.3926 0.4819 0.4795 0.231 Uiso 0.61 1 calc P B 1
H58C H 0.3817 0.5178 0.4192 0.231 Uiso 0.61 1 calc P C 1
C55B C 0.42457(12) 0.4030(3) 0.41981(19) 0.133(2) Uani 0.39 1 d PDU T 2
C56B C 0.4178(3) 0.4722(4) 0.3777(3) 0.158(4) Uani 0.39 1 d PDU T 2
H56D H 0.4413 0.5049 0.3779 0.237 Uiso 0.39 1 calc P D 2
H56E H 0.3964 0.5064 0.3875 0.237 Uiso 0.39 1 calc P E 2
H56F H 0.4112 0.4494 0.3410 0.237 Uiso 0.39 1 calc P F 2
C57B C 0.46122(19) 0.3563(5) 0.4092(4) 0.161(4) Uani 0.39 1 d PDU T 2
H57D H 0.4584 0.3345 0.3718 0.241 Uiso 0.39 1 calc P G 2
H57E H 0.4652 0.3116 0.4355 0.241 Uiso 0.39 1 calc P H 2
H57F H 0.4835 0.3928 0.4136 0.241 Uiso 0.39 1 calc P I 2
C58B C 0.4306(3) 0.4427(6) 0.4778(3) 0.159(3) Uani 0.39 1 d PDU T 2
H58D H 0.4509 0.4838 0.4782 0.238 Uiso 0.39 1 calc P J 2
H58E H 0.4382 0.4011 0.5053 0.238 Uiso 0.39 1 calc P K 2
H58F H 0.4064 0.4681 0.4863 0.238 Uiso 0.39 1 calc P L 2
Cl1 Cl 0.25488(2) 0.15380(5) 0.24629(3) 0.1109(2) Uani 1 1 d . . .
N5 N 0.18210(8) 0.39897(15) 0.26062(11) 0.1128(7) Uani 1 1 d . . .
C59 C 0.21094(10) 0.4384(2) 0.30393(14) 0.1144(9) Uani 1 1 d . . .
H59 H 0.1962 0.4672 0.3306 0.137 Uiso 1 1 calc R . .
H59A H 0.2258 0.4795 0.2855 0.137 Uiso 1 1 calc R . .
C60 C 0.23967(11) 0.3811(2) 0.33605(15) 0.1242(10) Uani 1 1 d . . .
H60 H 0.2261 0.3498 0.3628 0.149 Uiso 1 1 calc R . .
H60A H 0.2500 0.3423 0.3103 0.149 Uiso 1 1 calc R . .
C61 C 0.27315(12) 0.4286(2) 0.36652(15) 0.1306(11) Uani 1 1 d . . .
H61 H 0.2625 0.4745 0.3861 0.157 Uiso 1 1 calc R . .
H61A H 0.2870 0.3928 0.3944 0.157 Uiso 1 1 calc R . .
C62 C 0.30197(12) 0.4612(3) 0.32870(19) 0.1417(12) Uani 1 1 d . . .
H62 H 0.3131 0.4160 0.3096 0.213 Uiso 1 1 calc . . .
H62A H 0.3226 0.4905 0.3506 0.213 Uiso 1 1 calc . . .
H62B H 0.2887 0.4980 0.3017 0.213 Uiso 1 1 calc . . .
C63 C 0.20327(10) 0.36545(19) 0.21303(13) 0.1108(8) Uani 1 1 d . . .
H63 H 0.2236 0.3277 0.2286 0.133 Uiso 1 1 calc R . .
H63A H 0.1846 0.3336 0.1886 0.133 Uiso 1 1 calc R . .
C64 C 0.22196(11) 0.4280(2) 0.17822(14) 0.1200(9) Uani 1 1 d . . .
H64 H 0.2369 0.4671 0.2026 0.144 Uiso 1 1 calc R . .
H64A H 0.2016 0.4583 0.1557 0.144 Uiso 1 1 calc R . .
C65 C 0.24905(11) 0.3870(2) 0.14033(14) 0.1224(10) Uani 1 1 d . . .
H65 H 0.2354 0.3405 0.1218 0.147 Uiso 1 1 calc R . .
H65A H 0.2549 0.4261 0.1116 0.147 Uiso 1 1 calc R . .
C66 C 0.28684(12) 0.3572(2) 0.16986(18) 0.1367(12) Uani 1 1 d . . .
H66 H 0.3003 0.4024 0.1894 0.205 Uiso 1 1 calc . . .
H66A H 0.3031 0.3350 0.1430 0.205 Uiso 1 1 calc . . .
H66B H 0.2815 0.3150 0.1962 0.205 Uiso 1 1 calc . . .
C67 C 0.16168(10) 0.3277(2) 0.28540(15) 0.1196(9) Uani 1 1 d . . .
H67 H 0.1813 0.2866 0.2977 0.144 Uiso 1 1 calc R . .
H67A H 0.1439 0.3028 0.2561 0.144 Uiso 1 1 calc R . .
C68 C 0.13861(11) 0.3483(2) 0.33392(16) 0.1298(11) Uani 1 1 d . . .
H68 H 0.1557 0.3753 0.3632 0.156 Uiso 1 1 calc R . .
H68A H 0.1173 0.3859 0.3217 0.156 Uiso 1 1 calc R . .
C69 C 0.12206(11) 0.2710(3) 0.35642(16) 0.1297(11) Uani 1 1 d . . .
H69 H 0.1436 0.2355 0.3711 0.156 Uiso 1 1 calc R . .
H69A H 0.1071 0.2418 0.3261 0.156 Uiso 1 1 calc R . .
C70 C 0.09582(13) 0.2878(3) 0.40205(18) 0.1544(15) Uani 1 1 d . . .
H70 H 0.1102 0.3187 0.4315 0.232 Uiso 1 1 calc . . .
H70A H 0.0873 0.2363 0.4167 0.232 Uiso 1 1 calc . . .
H70B H 0.0733 0.3189 0.3870 0.232 Uiso 1 1 calc . . .
C71 C 0.15300(10) 0.4638(2) 0.23958(14) 0.1165(9) Uani 1 1 d . . .
H71 H 0.1670 0.5068 0.2215 0.140 Uiso 1 1 calc R . .
H71A H 0.1422 0.4886 0.2715 0.140 Uiso 1 1 calc R . .
C72 C 0.11948(10) 0.4345(2) 0.19920(16) 0.1258(10) Uani 1 1 d . . .
H72 H 0.1023 0.3993 0.2187 0.151 Uiso 1 1 calc R . .
H72A H 0.1298 0.4020 0.1699 0.151 Uiso 1 1 calc R . .
C73 C 0.09607(11) 0.5063(2) 0.17315(17) 0.1303(11) Uani 1 1 d . . .
H73 H 0.0698 0.4874 0.1601 0.156 Uiso 1 1 calc R . .
H73A H 0.0936 0.5480 0.2016 0.156 Uiso 1 1 calc R . .
C74 C 0.11412(15) 0.5445(3) 0.1256(2) 0.1580(15) Uani 1 1 d . . .
H74 H 0.1398 0.5655 0.1385 0.237 Uiso 1 1 calc . . .
H74A H 0.0977 0.5890 0.1104 0.237 Uiso 1 1 calc . . .
H74B H 0.1165 0.5037 0.0970 0.237 Uiso 1 1 calc . . .
C1S C -0.02908(11) 0.2706(5) 0.2469(5) 0.232(6) Uani 0.50 1 d PDU . .
O1S O 0.04753(12) 0.2985(3) 0.2440(2) 0.1552(13) Uani 0.50 1 d PDU . .
C2S C 0.0245(2) 0.1470(2) 0.2644(6) 0.216(6) Uani 0.50 1 d PD . .
S1S S 0.01974(7) 0.25455(15) 0.27472(10) 0.1522(7) Uani 0.50 1 d PDU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O1 C1 N2 124.5(3) . .
O1 C1 N1 123.5(3) . .
N2 C1 N1 112.0(2) . .
C1 N1 C3 125.7(2) . .
C1 N1 H1 115(3) . .
C3 N1 H1 118(3) . .
C1 N2 C31 125.2(2) . .
C1 N2 H2 118(3) . .
C31 N2 H2 117(3) . .
O2 C2 N3 124.7(3) . .
O2 C2 N4 123.5(3) . .
N3 C2 N4 111.9(2) . .
C2 N3 C17 126.9(2) . .
C2 N3 H3 118(3) . .
C17 N3 H3 114(3) . .
C2 N4 C45 124.8(2) . .
C2 N4 H4 116(3) . .
C45 N4 H4 119(3) . .
C4 C3 N1 122.5(3) . .
C4 C3 C12 119.5(3) . .
N1 C3 C12 118.0(2) . .
C3 C4 C5 123.1(3) . .
C3 C4 H4A 118.5 . .
C5 C4 H4A 118.5 . .
C6 C5 C4 117.6(3) . .
C6 C5 C13 123.3(3) . .
C4 C5 C13 119.0(3) . .
C5 C6 C7 121.5(3) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C12 C7 C8 118.1(3) . .
C12 C7 C6 120.7(3) . .
C8 C7 C6 121.1(3) . .
C9 C8 C7 121.5(3) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C8 C9 C10 121.2(3) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C11 C10 C9 118.2(3) . .
C11 C10 C24 121.3(3) . .
C9 C10 C24 120.5(3) . .
C10 C11 C12 122.1(3) . .
C10 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C7 C12 C11 118.9(3) . .
C7 C12 C3 117.4(3) . .
C11 C12 C3 123.6(3) . .
C16 C13 C5 109.5(3) . .
C16 C13 C14 109.3(3) . .
C5 C13 C14 112.6(3) . .
C16 C13 C15 108.7(3) . .
C5 C13 C15 109.4(3) . .
C14 C13 C15 107.2(3) . .
C13 C14 H14 109.5 . .
C13 C14 H14A 109.5 . .
H14 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C15 H15 109.5 . .
C13 C15 H15A 109.5 . .
H15 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C16 H16 109.5 . .
C13 C16 H16A 109.5 . .
H16 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C18 C17 N3 122.8(3) . .
C18 C17 C26 119.9(3) . .
N3 C17 C26 117.3(2) . .
C17 C18 C19 122.9(3) . .
C17 C18 H18 118.6 . .
C19 C18 H18 118.6 . .
C20 C19 C18 117.3(3) . .
C20 C19 C27 123.7(3) . .
C18 C19 C27 119.0(3) . .
C19 C20 C21 122.2(3) . .
C19 C20 H20 118.9 . .
C21 C20 H20 118.9 . .
C20 C21 C22 121.9(3) . .
C20 C21 C26 120.1(3) . .
C22 C21 C26 117.9(3) . .
C23 C22 C21 122.1(3) . .
C23 C22 H22 118.9 . .
C21 C22 H22 118.9 . .
C22 C23 C24 121.4(3) . .
C22 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C25 C24 C23 117.6(3) . .
C25 C24 C10 121.2(3) . .
C23 C24 C10 121.1(3) . .
C24 C25 C26 122.5(3) . .
C24 C25 H25 118.7 . .
C26 C25 H25 118.7 . .
C25 C26 C21 118.4(3) . .
C25 C26 C17 124.1(3) . .
C21 C26 C17 117.5(2) . .
C19 C27 C28 112.9(3) . .
C19 C27 C29 109.7(3) . .
C28 C27 C29 108.1(3) . .
C19 C27 C30 108.4(3) . .
C28 C27 C30 107.6(3) . .
C29 C27 C30 110.1(3) . .
C27 C28 H28 109.5 . .
C27 C28 H28A 109.5 . .
H28 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C29 H29 109.5 . .
C27 C29 H29A 109.5 . .
H29 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C30 H30 109.5 . .
C27 C30 H30A 109.5 . .
H30 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C32 C31 N2 121.3(3) . .
C32 C31 C40 120.2(3) . .
N2 C31 C40 118.4(2) . .
C31 C32 C33 122.5(3) . .
C31 C32 H32 118.7 . .
C33 C32 H32 118.7 . .
C34 C33 C32 117.8(3) . .
C34 C33 C41A 123.9(3) . .
C32 C33 C41A 118.3(3) . .
C34 C33 C41B 120.3(3) . .
C32 C33 C41B 121.8(3) . .
C41A C33 C41B 5.36(19) . .
C33 C34 C35 121.7(3) . .
C33 C34 H34 119.1 . .
C35 C34 H34 119.1 . .
C36 C35 C34 121.7(3) . .
C36 C35 C40 118.3(3) . .
C34 C35 C40 120.0(3) . .
C37 C36 C35 121.4(3) . .
C37 C36 H36 119.3 . .
C35 C36 H36 119.3 . .
C36 C37 C38 121.4(3) . .
C36 C37 H37 119.3 . .
C38 C37 H37 119.3 . .
C39 C38 C37 118.0(3) . .
C39 C38 C52 120.7(3) . .
C37 C38 C52 121.3(3) . .
C38 C39 C40 122.4(3) . .
C38 C39 H39 118.8 . .
C40 C39 H39 118.8 . .
C39 C40 C35 118.5(3) . .
C39 C40 C31 123.7(3) . .
C35 C40 C31 117.8(3) . .
C44A C41A C43A 112.4(3) . .
C44A C41A C33 112.8(3) . .
C43A C41A C33 110.4(2) . .
C44A C41A C42A 105.8(3) . .
C43A C41A C42A 107.7(3) . .
C33 C41A C42A 107.4(2) . .
C41A C42A H42A 109.5 . .
C41A C42A H42B 109.5 . .
H42A C42A H42B 109.5 . .
C41A C42A H42C 109.5 . .
H42A C42A H42C 109.5 . .
H42B C42A H42C 109.5 . .
C41A C43A H43A 109.5 . .
C41A C43A H43B 109.5 . .
H43A C43A H43B 109.5 . .
C41A C43A H43C 109.5 . .
H43A C43A H43C 109.5 . .
H43B C43A H43C 109.5 . .
C41A C44A H44A 109.5 . .
C41A C44A H44B 109.5 . .
H44A C44A H44B 109.5 . .
C41A C44A H44C 109.5 . .
H44A C44A H44C 109.5 . .
H44B C44A H44C 109.5 . .
C44B C41B C43B 112.4(3) . .
C44B C41B C33 108.6(5) . .
C43B C41B C33 113.4(5) . .
C44B C41B C42B 105.8(3) . .
C43B C41B C42B 107.7(3) . .
C33 C41B C42B 108.7(4) . .
C41B C42B H42D 109.5 . .
C41B C42B H42E 109.5 . .
H42D C42B H42E 109.5 . .
C41B C42B H42F 109.5 . .
H42D C42B H42F 109.5 . .
H42E C42B H42F 109.5 . .
C41B C43B H43D 109.5 . .
C41B C43B H43E 109.5 . .
H43D C43B H43E 109.5 . .
C41B C43B H43F 109.5 . .
H43D C43B H43F 109.5 . .
H43E C43B H43F 109.5 . .
C41B C44B H44D 109.5 . .
C41B C44B H44E 109.5 . .
H44D C44B H44E 109.5 . .
C41B C44B H44F 109.5 . .
H44D C44B H44F 109.5 . .
H44E C44B H44F 109.5 . .
C46 C45 N4 121.1(3) . .
C46 C45 C54 120.1(3) . .
N4 C45 C54 118.8(3) . .
C45 C46 C47 122.3(3) . .
C45 C46 H46 118.8 . .
C47 C46 H46 118.8 . .
C48 C47 C46 117.8(3) . .
C48 C47 C55B 123.0(3) . .
C46 C47 C55B 118.8(3) . .
C48 C47 C55A 121.0(3) . .
C46 C47 C55A 121.1(3) . .
C55B C47 C55A 11.68(19) . .
C47 C48 C49 122.0(3) . .
C47 C48 H48 119.0 . .
C49 C48 H48 119.0 . .
C48 C49 C54 120.1(3) . .
C48 C49 C50 121.6(3) . .
C54 C49 C50 118.3(3) . .
C51 C50 C49 121.5(3) . .
C51 C50 H50 119.3 . .
C49 C50 H50 119.3 . .
C50 C51 C52 121.0(3) . .
C50 C51 H51 119.5 . .
C52 C51 H51 119.5 . .
C53 C52 C51 118.1(3) . .
C53 C52 C38 121.7(3) . .
C51 C52 C38 120.1(3) . .
C52 C53 C54 122.3(3) . .
C52 C53 H53 118.9 . .
C54 C53 H53 118.9 . .
C53 C54 C49 118.7(3) . .
C53 C54 C45 123.7(3) . .
C49 C54 C45 117.6(3) . .
C57A C55A C56A 109.6(3) . .
C57A C55A C58A 109.1(3) . .
C56A C55A C58A 107.0(3) . .
C57A C55A C47 106.9(3) . .
C56A C55A C47 113.9(2) . .
C58A C55A C47 110.3(2) . .
C55A C56A H56A 109.5 . .
C55A C56A H56B 109.5 . .
H56A C56A H56B 109.5 . .
C55A C56A H56C 109.5 . .
H56A C56A H56C 109.5 . .
H56B C56A H56C 109.5 . .
C55A C57A H57A 109.5 . .
C55A C57A H57B 109.5 . .
H57A C57A H57B 109.5 . .
C55A C57A H57C 109.5 . .
H57A C57A H57C 109.5 . .
H57B C57A H57C 109.5 . .
C55A C58A H58A 109.5 . .
C55A C58A H58B 109.5 . .
H58A C58A H58B 109.5 . .
C55A C58A H58C 109.5 . .
H58A C58A H58C 109.5 . .
H58B C58A H58C 109.5 . .
C47 C55B C57B 112.0(4) . .
C47 C55B C56B 107.0(4) . .
C57B C55B C56B 109.6(3) . .
C47 C55B C58B 112.0(4) . .
C57B C55B C58B 109.1(3) . .
C56B C55B C58B 107.1(3) . .
C55B C56B H56D 109.5 . .
C55B C56B H56E 109.5 . .
H56D C56B H56E 109.5 . .
C55B C56B H56F 109.5 . .
H56D C56B H56F 109.5 . .
H56E C56B H56F 109.5 . .
C55B C57B H57D 109.5 . .
C55B C57B H57E 109.5 . .
H57D C57B H57E 109.5 . .
C55B C57B H57F 109.5 . .
H57D C57B H57F 109.5 . .
H57E C57B H57F 109.5 . .
C55B C58B H58D 109.5 . .
C55B C58B H58E 109.5 . .
H58D C58B H58E 109.5 . .
C55B C58B H58F 109.5 . .
H58D C58B H58F 109.5 . .
H58E C58B H58F 109.5 . .
C71 N5 C67 110.8(3) . .
C71 N5 C59 107.6(2) . .
C67 N5 C59 110.6(3) . .
C71 N5 C63 110.3(2) . .
C67 N5 C63 107.3(2) . .
C59 N5 C63 110.2(2) . .
N5 C59 C60 116.1(3) . .
N5 C59 H59 108.3 . .
C60 C59 H59 108.3 . .
N5 C59 H59A 108.3 . .
C60 C59 H59A 108.3 . .
H59 C59 H59A 107.4 . .
C61 C60 C59 111.0(3) . .
C61 C60 H60 109.4 . .
C59 C60 H60 109.4 . .
C61 C60 H60A 109.4 . .
C59 C60 H60A 109.4 . .
H60 C60 H60A 108.0 . .
C62 C61 C60 113.5(3) . .
C62 C61 H61 108.9 . .
C60 C61 H61 108.9 . .
C62 C61 H61A 108.9 . .
C60 C61 H61A 108.9 . .
H61 C61 H61A 107.7 . .
C61 C62 H62 109.5 . .
C61 C62 H62A 109.5 . .
H62 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C64 C63 N5 116.1(3) . .
C64 C63 H63 108.3 . .
N5 C63 H63 108.3 . .
C64 C63 H63A 108.3 . .
N5 C63 H63A 108.3 . .
H63 C63 H63A 107.4 . .
C63 C64 C65 110.9(3) . .
C63 C64 H64 109.5 . .
C65 C64 H64 109.5 . .
C63 C64 H64A 109.5 . .
C65 C64 H64A 109.5 . .
H64 C64 H64A 108.0 . .
C66 C65 C64 114.1(3) . .
C66 C65 H65 108.7 . .
C64 C65 H65 108.7 . .
C66 C65 H65A 108.7 . .
C64 C65 H65A 108.7 . .
H65 C65 H65A 107.6 . .
C65 C66 H66 109.5 . .
C65 C66 H66A 109.5 . .
H66 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N5 C67 C68 115.7(3) . .
N5 C67 H67 108.3 . .
C68 C67 H67 108.3 . .
N5 C67 H67A 108.3 . .
C68 C67 H67A 108.3 . .
H67 C67 H67A 107.4 . .
C69 C68 C67 109.8(3) . .
C69 C68 H68 109.7 . .
C67 C68 H68 109.7 . .
C69 C68 H68A 109.7 . .
C67 C68 H68A 109.7 . .
H68 C68 H68A 108.2 . .
C68 C69 C70 112.6(4) . .
C68 C69 H69 109.1 . .
C70 C69 H69 109.1 . .
C68 C69 H69A 109.1 . .
C70 C69 H69A 109.1 . .
H69 C69 H69A 107.8 . .
C69 C70 H70 109.5 . .
C69 C70 H70A 109.5 . .
H70 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
N5 C71 C72 115.6(3) . .
N5 C71 H71 108.4 . .
C72 C71 H71 108.4 . .
N5 C71 H71A 108.4 . .
C72 C71 H71A 108.4 . .
H71 C71 H71A 107.4 . .
C71 C72 C73 111.2(3) . .
C71 C72 H72 109.4 . .
C73 C72 H72 109.4 . .
C71 C72 H72A 109.4 . .
C73 C72 H72A 109.4 . .
H72 C72 H72A 108.0 . .
C74 C73 C72 113.3(3) . .
C74 C73 H73 108.9 . .
C72 C73 H73 108.9 . .
C74 C73 H73A 108.9 . .
C72 C73 H73A 108.9 . .
H73 C73 H73A 107.7 . .
C73 C74 H74 109.5 . .
C73 C74 H74A 109.5 . .
H74 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
S1S C1S O1S 146.4(14) 2 2
S1S C1S S1S 74.7(4) 2 .
O1S C1S S1S 134.9(10) 2 .
S1S C1S C1S 61.2(4) 2 2
O1S C1S C1S 140.5(9) 2 2
S1S C1S C1S 20.1(3) . 2
C1S O1S S1S 15.2(7) 2 .
C2S C2S S1S 87.6(3) 2 .
C1S S1S O1S 18.3(7) 2 .
C1S S1S S1S 82.4(6) 2 2
O1S S1S S1S 99.1(3) . 2
C1S S1S C1S 98.7(5) 2 .
O1S S1S C1S 112.3(3) . .
S1S S1S C1S 22.9(3) 2 .
C1S S1S C2S 102.2(8) 2 .
O1S S1S C2S 109.9(3) . .
S1S S1S C2S 88.8(4) 2 .
C1S S1S C2S 100.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.207(3) .
C1 N2 1.368(4) .
C1 N1 1.377(4) .
N1 C3 1.406(4) .
N1 H1 0.90(4) .
N2 C31 1.416(4) .
N2 H2 0.89(4) .
C2 O2 1.217(3) .
C2 N3 1.378(4) .
C2 N4 1.381(4) .
N3 C17 1.410(4) .
N3 H3 0.94(4) .
N4 C45 1.412(4) .
N4 H4 0.89(4) .
C3 C4 1.374(4) .
C3 C12 1.437(4) .
C4 C5 1.411(4) .
C4 H4A 0.9400 .
C5 C6 1.370(4) .
C5 C13 1.521(4) .
C6 C7 1.413(4) .
C6 H6 0.9400 .
C7 C12 1.412(4) .
C7 C8 1.412(4) .
C8 C9 1.361(4) .
C8 H8 0.9400 .
C9 C10 1.409(4) .
C9 H9 0.9400 .
C10 C11 1.372(4) .
C10 C24 1.483(4) .
C11 C12 1.415(4) .
C11 H11 0.9400 .
C13 C16 1.520(5) .
C13 C14 1.521(5) .
C13 C15 1.533(5) .
C14 H14 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.370(4) .
C17 C26 1.428(4) .
C18 C19 1.418(4) .
C18 H18 0.9400 .
C19 C20 1.366(4) .
C19 C27 1.517(4) .
C20 C21 1.409(4) .
C20 H20 0.9400 .
C21 C22 1.412(4) .
C21 C26 1.423(4) .
C22 C23 1.354(4) .
C22 H22 0.9400 .
C23 C24 1.414(4) .
C23 H23 0.9400 .
C24 C25 1.381(4) .
C25 C26 1.420(4) .
C25 H25 0.9400 .
C27 C28 1.523(5) .
C27 C29 1.531(5) .
C27 C30 1.537(5) .
C28 H28 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.368(4) .
C31 C40 1.420(4) .
C32 C33 1.410(4) .
C32 H32 0.9400 .
C33 C34 1.369(4) .
C33 C41A 1.506(4) .
C33 C41B 1.558(6) .
C34 C35 1.413(4) .
C34 H34 0.9400 .
C35 C36 1.412(4) .
C35 C40 1.417(4) .
C36 C37 1.359(4) .
C36 H36 0.9400 .
C37 C38 1.407(4) .
C37 H37 0.9400 .
C38 C39 1.378(4) .
C38 C52 1.487(4) .
C39 C40 1.413(4) .
C39 H39 0.9400 .
C41A C44A 1.502(4) .
C41A C43A 1.504(4) .
C41A C42A 1.558(4) .
C42A H42A 0.9700 .
C42A H42B 0.9700 .
C42A H42C 0.9700 .
C43A H43A 0.9700 .
C43A H43B 0.9700 .
C43A H43C 0.9700 .
C44A H44A 0.9700 .
C44A H44B 0.9700 .
C44A H44C 0.9700 .
C41B C44B 1.502(4) .
C41B C43B 1.504(4) .
C41B C42B 1.558(4) .
C42B H42D 0.9700 .
C42B H42E 0.9700 .
C42B H42F 0.9700 .
C43B H43D 0.9700 .
C43B H43E 0.9700 .
C43B H43F 0.9700 .
C44B H44D 0.9700 .
C44B H44E 0.9700 .
C44B H44F 0.9700 .
C45 C46 1.376(4) .
C45 C54 1.424(4) .
C46 C47 1.411(4) .
C46 H46 0.9400 .
C47 C48 1.364(4) .
C47 C55B 1.485(5) .
C47 C55A 1.550(4) .
C48 C49 1.410(4) .
C48 H48 0.9400 .
C49 C54 1.415(4) .
C49 C50 1.418(4) .
C50 C51 1.359(4) .
C50 H50 0.9400 .
C51 C52 1.417(4) .
C51 H51 0.9400 .
C52 C53 1.376(4) .
C53 C54 1.415(4) .
C53 H53 0.9400 .
C55A C57A 1.519(4) .
C55A C56A 1.527(4) .
C55A C58A 1.542(5) .
C56A H56A 0.9700 .
C56A H56B 0.9700 .
C56A H56C 0.9700 .
C57A H57A 0.9700 .
C57A H57B 0.9700 .
C57A H57C 0.9700 .
C58A H58A 0.9700 .
C58A H58B 0.9700 .
C58A H58C 0.9700 .
C55B C57B 1.519(4) .
C55B C56B 1.527(4) .
C55B C58B 1.542(5) .
C56B H56D 0.9700 .
C56B H56E 0.9700 .
C56B H56F 0.9700 .
C57B H57D 0.9700 .
C57B H57E 0.9700 .
C57B H57F 0.9700 .
C58B H58D 0.9700 .
C58B H58E 0.9700 .
C58B H58F 0.9700 .
N5 C71 1.512(4) .
N5 C67 1.516(4) .
N5 C59 1.516(4) .
N5 C63 1.526(4) .
C59 C60 1.520(5) .
C59 H59 0.9800 .
C59 H59A 0.9800 .
C60 C61 1.520(5) .
C60 H60 0.9800 .
C60 H60A 0.9800 .
C61 C62 1.513(6) .
C61 H61 0.9800 .
C61 H61A 0.9800 .
C62 H62 0.9700 .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.510(5) .
C63 H63 0.9800 .
C63 H63A 0.9800 .
C64 C65 1.528(5) .
C64 H64 0.9800 .
C64 H64A 0.9800 .
C65 C66 1.503(5) .
C65 H65 0.9800 .
C65 H65A 0.9800 .
C66 H66 0.9700 .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 C68 1.520(5) .
C67 H67 0.9800 .
C67 H67A 0.9800 .
C68 C69 1.510(5) .
C68 H68 0.9800 .
C68 H68A 0.9800 .
C69 C70 1.521(6) .
C69 H69 0.9800 .
C69 H69A 0.9800 .
C70 H70 0.9700 .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.515(5) .
C71 H71 0.9800 .
C71 H71A 0.9800 .
C72 C73 1.526(5) .
C72 H72 0.9800 .
C72 H72A 0.9800 .
C73 C74 1.499(6) .
C73 H73 0.9800 .
C73 H73A 0.9800 .
C74 H74 0.9700 .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C1S S1S 0.694(10) 2
C1S O1S 0.829(7) 2
C1S S1S 1.768(4) .
C1S C1S 1.994(7) 2
O1S C1S 0.830(7) 2
O1S S1S 1.459(4) .
C2S C2S 1.760(18) 2
C2S S1S 1.786(4) .
S1S C1S 0.694(10) 2
S1S S1S 1.721(5) 2
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
O1 C1 N1 C3 -8.5(5) . .
N2 C1 N1 C3 173.7(3) . .
O1 C1 N2 C31 10.9(5) . .
N1 C1 N2 C31 -171.4(3) . .
O2 C2 N3 C17 4.6(5) . .
N4 C2 N3 C17 -174.4(3) . .
O2 C2 N4 C45 1.7(5) . .
N3 C2 N4 C45 -179.2(3) . .
C1 N1 C3 C4 28.7(4) . .
C1 N1 C3 C12 -151.8(3) . .
N1 C3 C4 C5 -178.9(3) . .
C12 C3 C4 C5 1.6(5) . .
C3 C4 C5 C6 -3.1(5) . .
C3 C4 C5 C13 176.5(3) . .
C4 C5 C6 C7 2.3(5) . .
C13 C5 C6 C7 -177.3(3) . .
C5 C6 C7 C12 -0.2(5) . .
C5 C6 C7 C8 178.3(3) . .
C12 C7 C8 C9 0.5(4) . .
C6 C7 C8 C9 -178.0(3) . .
C7 C8 C9 C10 -0.9(5) . .
C8 C9 C10 C11 0.9(4) . .
C8 C9 C10 C24 -178.3(3) . .
C9 C10 C11 C12 -0.4(4) . .
C24 C10 C11 C12 178.7(3) . .
C8 C7 C12 C11 0.0(4) . .
C6 C7 C12 C11 178.5(3) . .
C8 C7 C12 C3 -179.8(3) . .
C6 C7 C12 C3 -1.3(4) . .
C10 C11 C12 C7 0.0(4) . .
C10 C11 C12 C3 179.8(3) . .
C4 C3 C12 C7 0.6(4) . .
N1 C3 C12 C7 -178.9(3) . .
C4 C3 C12 C11 -179.2(3) . .
N1 C3 C12 C11 1.3(4) . .
C6 C5 C13 C16 -120.8(4) . .
C4 C5 C13 C16 59.6(4) . .
C6 C5 C13 C14 1.0(5) . .
C4 C5 C13 C14 -178.5(3) . .
C6 C5 C13 C15 120.1(4) . .
C4 C5 C13 C15 -59.4(4) . .
C2 N3 C17 C18 13.0(5) . .
C2 N3 C17 C26 -168.4(3) . .
N3 C17 C18 C19 177.6(3) . .
C26 C17 C18 C19 -1.0(5) . .
C17 C18 C19 C20 -0.6(5) . .
C17 C18 C19 C27 -178.8(3) . .
C18 C19 C20 C21 1.2(5) . .
C27 C19 C20 C21 179.3(3) . .
C19 C20 C21 C22 178.9(3) . .
C19 C20 C21 C26 -0.2(5) . .
C20 C21 C22 C23 -177.5(3) . .
C26 C21 C22 C23 1.6(5) . .
C21 C22 C23 C24 -0.2(5) . .
C22 C23 C24 C25 -1.1(5) . .
C22 C23 C24 C10 177.5(3) . .
C11 C10 C24 C25 -32.0(4) . .
C9 C10 C24 C25 147.1(3) . .
C11 C10 C24 C23 149.4(3) . .
C9 C10 C24 C23 -31.5(4) . .
C23 C24 C25 C26 1.0(4) . .
C10 C24 C25 C26 -177.6(3) . .
C24 C25 C26 C21 0.4(4) . .
C24 C25 C26 C17 179.2(3) . .
C20 C21 C26 C25 177.5(3) . .
C22 C21 C26 C25 -1.7(4) . .
C20 C21 C26 C17 -1.4(4) . .
C22 C21 C26 C17 179.5(3) . .
C18 C17 C26 C25 -176.9(3) . .
N3 C17 C26 C25 4.5(4) . .
C18 C17 C26 C21 1.9(4) . .
N3 C17 C26 C21 -176.7(3) . .
C20 C19 C27 C28 4.3(5) . .
C18 C19 C27 C28 -177.6(3) . .
C20 C19 C27 C29 124.9(4) . .
C18 C19 C27 C29 -57.0(4) . .
C20 C19 C27 C30 -114.8(4) . .
C18 C19 C27 C30 63.3(4) . .
C1 N2 C31 C32 23.2(5) . .
C1 N2 C31 C40 -158.8(3) . .
N2 C31 C32 C33 178.1(3) . .
C40 C31 C32 C33 0.2(5) . .
C31 C32 C33 C34 0.4(5) . .
C31 C32 C33 C41A 179.9(3) . .
C31 C32 C33 C41B -175.4(3) . .
C32 C33 C34 C35 -0.5(5) . .
C41A C33 C34 C35 -180.0(3) . .
C41B C33 C34 C35 175.4(3) . .
C33 C34 C35 C36 -179.2(3) . .
C33 C34 C35 C40 0.0(5) . .
C34 C35 C36 C37 178.2(3) . .
C40 C35 C36 C37 -1.0(4) . .
C35 C36 C37 C38 0.9(5) . .
C36 C37 C38 C39 0.4(4) . .
C36 C37 C38 C52 178.6(3) . .
C37 C38 C39 C40 -1.6(4) . .
C52 C38 C39 C40 -179.8(3) . .
C38 C39 C40 C35 1.4(4) . .
C38 C39 C40 C31 -178.5(3) . .
C36 C35 C40 C39 -0.1(4) . .
C34 C35 C40 C39 -179.3(3) . .
C36 C35 C40 C31 179.8(3) . .
C34 C35 C40 C31 0.6(4) . .
C32 C31 C40 C39 179.2(3) . .
N2 C31 C40 C39 1.2(4) . .
C32 C31 C40 C35 -0.7(4) . .
N2 C31 C40 C35 -178.7(3) . .
C34 C33 C41A C44A -4.9(4) . .
C32 C33 C41A C44A 175.7(3) . .
C41B C33 C41A C44A 44(2) . .
C34 C33 C41A C43A 121.8(4) . .
C32 C33 C41A C43A -57.7(4) . .
C41B C33 C41A C43A 170(2) . .
C34 C33 C41A C42A -121.0(3) . .
C32 C33 C41A C42A 59.5(3) . .
C41B C33 C41A C42A -72(2) . .
C34 C33 C41B C44B 56.0(5) . .
C32 C33 C41B C44B -128.3(5) . .
C41A C33 C41B C44B -78(2) . .
C34 C33 C41B C43B -178.3(4) . .
C32 C33 C41B C43B -2.6(5) . .
C41A C33 C41B C43B 48(2) . .
C34 C33 C41B C42B -58.6(5) . .
C32 C33 C41B C42B 117.1(4) . .
C41A C33 C41B C42B 168(2) . .
C2 N4 C45 C46 37.9(4) . .
C2 N4 C45 C54 -144.8(3) . .
N4 C45 C46 C47 177.7(3) . .
C54 C45 C46 C47 0.4(5) . .
C45 C46 C47 C48 1.1(5) . .
C45 C46 C47 C55B 173.0(3) . .
C45 C46 C47 C55A -173.8(3) . .
C46 C47 C48 C49 -0.9(5) . .
C55B C47 C48 C49 -172.5(3) . .
C55A C47 C48 C49 174.0(3) . .
C47 C48 C49 C54 -0.8(5) . .
C47 C48 C49 C50 -179.8(3) . .
C48 C49 C50 C51 176.8(3) . .
C54 C49 C50 C51 -2.3(5) . .
C49 C50 C51 C52 -0.6(5) . .
C50 C51 C52 C53 3.2(5) . .
C50 C51 C52 C38 -173.3(3) . .
C39 C38 C52 C53 -28.7(4) . .
C37 C38 C52 C53 153.2(3) . .
C39 C38 C52 C51 147.7(3) . .
C37 C38 C52 C51 -30.5(4) . .
C51 C52 C53 C54 -2.8(4) . .
C38 C52 C53 C54 173.6(3) . .
C52 C53 C54 C49 0.0(4) . .
C52 C53 C54 C45 -178.7(3) . .
C48 C49 C54 C53 -176.5(3) . .
C50 C49 C54 C53 2.6(4) . .
C48 C49 C54 C45 2.3(4) . .
C50 C49 C54 C45 -178.7(3) . .
C46 C45 C54 C53 176.6(3) . .
N4 C45 C54 C53 -0.8(4) . .
C46 C45 C54 C49 -2.1(4) . .
N4 C45 C54 C49 -179.4(3) . .
C48 C47 C55A C57A 68.6(4) . .
C46 C47 C55A C57A -116.8(3) . .
C55B C47 C55A C57A -34.8(9) . .
C48 C47 C55A C56A -170.3(3) . .
C46 C47 C55A C56A 4.4(4) . .
C55B C47 C55A C56A 86.4(9) . .
C48 C47 C55A C58A -49.9(4) . .
C46 C47 C55A C58A 124.8(3) . .
C55B C47 C55A C58A -153.3(10) . .
C48 C47 C55B C57B 111.7(5) . .
C46 C47 C55B C57B -59.8(5) . .
C55A C47 C55B C57B -164.5(11) . .
C48 C47 C55B C56B -128.2(4) . .
C46 C47 C55B C56B 60.3(5) . .
C55A C47 C55B C56B -44.4(9) . .
C48 C47 C55B C58B -11.2(5) . .
C46 C47 C55B C58B 177.3(4) . .
C55A C47 C55B C58B 72.7(9) . .
C71 N5 C59 C60 172.2(3) . .
C67 N5 C59 C60 51.1(4) . .
C63 N5 C59 C60 -67.4(3) . .
N5 C59 C60 C61 165.1(3) . .
C59 C60 C61 C62 -74.0(4) . .
C71 N5 C63 C64 52.6(4) . .
C67 N5 C63 C64 173.4(3) . .
C59 N5 C63 C64 -66.1(3) . .
N5 C63 C64 C65 168.2(3) . .
C63 C64 C65 C66 -74.0(4) . .
C71 N5 C67 C68 -59.4(4) . .
C59 N5 C67 C68 59.7(4) . .
C63 N5 C67 C68 -180.0(3) . .
N5 C67 C68 C69 -176.5(3) . .
C67 C68 C69 C70 -175.3(3) . .
C67 N5 C71 C72 -54.0(4) . .
C59 N5 C71 C72 -175.0(3) . .
C63 N5 C71 C72 64.7(4) . .
N5 C71 C72 C73 -170.2(3) . .
C71 C72 C73 C74 81.5(4) . .
C1S O1S S1S S1S -24(2) 2 2
C1S O1S S1S C1S -44(2) 2 .
C1S O1S S1S C2S 68(2) 2 .
S1S C1S S1S C1S 45.1(14) 2 2
O1S C1S S1S C1S -116.3(8) 2 2
S1S C1S S1S O1S 57.8(8) 2 .
O1S C1S S1S O1S -103.6(14) 2 .
C1S C1S S1S O1S 12.7(7) 2 .
O1S C1S S1S S1S -161.4(19) 2 2
C1S C1S S1S S1S -45.1(14) 2 2
S1S C1S S1S C2S -59.3(8) 2 .
O1S C1S S1S C2S 139.3(13) 2 .
C1S C1S S1S C2S -104.4(8) 2 .
C2S C2S S1S C1S -102.2(10) 2 2
C2S C2S S1S O1S -119.5(7) 2 .
C2S C2S S1S S1S -20.2(8) 2 2
C2S C2S S1S C1S -0.7(9) 2 .
