#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:53:42 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569801.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_1569801
loop_
_publ_author_name
'Takashima, Rikito'
'Aoki, Daisuke'
'Kuwata, Shigeki'
'Otsuka, Hideyuki'
_publ_section_title
;
 Ring-chain equilibria of dynamic macrocycles with a bis(hindered
 amino)disulfide linker
;
_journal_issue                   37
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4344
_journal_page_last               4351
_journal_paper_doi               10.1039/D3PY00808H
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C32 H58 N2 O4 S4'
_chemical_formula_sum            'C32 H58 N2 O4 S4'
_chemical_formula_weight         663.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-05-08 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.771(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   28.298(3)
_cell_length_b                   14.2503(13)
_cell_length_c                   18.839(2)
_cell_measurement_reflns_used    13761
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     7310.9(13)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71299
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.019
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2880.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethyl acetate/heptane'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     783
_refine_ls_number_reflns         16278
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.1553
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0724P)²+146.3418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3809
_refine_ls_wR_factor_ref         0.3884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13010
_reflns_number_total             16278
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d3py00808h2.cif
_cod_data_source_block           MMC8S
_cod_depositor_comments
'Adding full bibliography for 1569801--1569802.cif.'
_cod_database_code               1569801
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.48404(7) 0.57100(14) 0.71699(11) 0.0199(4) Uani 1 1 d . . . . .
S2 S 0.27001(9) 0.17197(16) 0.81763(13) 0.0305(5) Uani 1 1 d . . . . .
S3 S 0.67262(8) 0.22021(17) 1.10304(13) 0.0297(5) Uani 1 1 d . . . . .
S4 S 0.54390(7) 0.61892(13) 0.79707(11) 0.0202(4) Uani 1 1 d . . . . .
S5 S -0.03497(7) 0.58913(14) 0.25809(12) 0.0221(4) Uani 1 1 d . . . . .
S6 S -0.16171(14) 0.1871(7) 0.4411(2) 0.037(2) Uani 0.63(2) 1 d . . P A 1
S9 S -0.1674(7) 0.1246(19) 0.4365(6) 0.082(7) Uani 0.37(2) 1 d . . P A 2
C44 C -0.2081(4) 0.1502(9) 0.3505(7) 0.047(3) Uani 1 1 d . . . . .
H78 H -0.1917 0.1411 0.3108 0.056 Uiso 0.63(2) 1 calc R U P A 1
H79 H -0.2251 0.0914 0.3570 0.056 Uiso 0.63(2) 1 calc R U P A 1
H117 H -0.1876 0.1556 0.3157 0.056 Uiso 0.37(2) 1 calc R U P A 2
H118 H -0.2284 0.0931 0.3359 0.056 Uiso 0.37(2) 1 calc R U P A 2
C45 C -0.1054(4) 0.1612(10) 0.4132(7) 0.058(3) Uani 1 1 d D . . . .
H80 H -0.1043 0.0934 0.4026 0.070 Uiso 0.63(2) 1 calc R U P A 1
H81 H -0.1062 0.1961 0.3675 0.070 Uiso 0.63(2) 1 calc R U P A 1
H119 H -0.0962 0.1083 0.3857 0.070 Uiso 0.37(2) 1 calc R U P A 2
H120 H -0.1134 0.2148 0.3786 0.070 Uiso 0.37(2) 1 calc R U P A 2
S7 S 0.24102(11) 0.20768(19) 0.55355(15) 0.0407(6) Uani 1 1 d D . . . .
S8 S 0.02659(8) 0.52868(15) 0.23963(12) 0.0251(4) Uani 1 1 d . . . . .
O1 O 0.3324(2) 0.4199(4) 0.8473(3) 0.0246(12) Uani 1 1 d . . . . .
O2 O 0.2563(2) 0.4177(5) 0.7676(3) 0.0339(15) Uani 1 1 d . . . . .
O3 O 0.7382(2) 0.4259(5) 1.0583(4) 0.0357(15) Uani 1 1 d . . . . .
O4 O 0.6952(2) 0.3484(4) 0.9552(3) 0.0244(12) Uani 1 1 d . . . . .
O5 O -0.1879(3) 0.3221(5) 0.2897(4) 0.0341(15) Uani 1 1 d . . . . .
O6 O -0.2286(3) 0.3972(6) 0.3610(5) 0.055(2) Uani 1 1 d . . . . .
O7 O 0.2526(2) 0.4715(6) 0.4858(4) 0.0395(17) Uani 1 1 d . . . . .
O8 O 0.1821(2) 0.4158(5) 0.5046(4) 0.0312(14) Uani 1 1 d . . . . .
N1 N 0.4411(2) 0.5306(4) 0.7579(4) 0.0181(13) Uani 1 1 d . . . . .
N2 N 0.5803(2) 0.5259(5) 0.8370(4) 0.0184(13) Uani 1 1 d . . . . .
N3 N -0.0739(2) 0.5028(5) 0.2698(4) 0.0191(13) Uani 1 1 d . . . . .
N4 N 0.0668(3) 0.4994(5) 0.3219(4) 0.0267(15) Uani 1 1 d . . . . .
C1 C 0.4026(3) 0.6000(6) 0.7633(5) 0.0244(17) Uani 1 1 d . . . . .
C2 C 0.3730(3) 0.5569(6) 0.8152(5) 0.0246(17) Uani 1 1 d . . . . .
H1 H 0.3942 0.5557 0.8665 0.030 Uiso 1 1 calc R U . . .
H2 H 0.3443 0.5973 0.8140 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3553(3) 0.4580(6) 0.7921(4) 0.0219(16) Uani 1 1 d . . . . .
H3 H 0.3315 0.4581 0.7420 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3987(3) 0.3955(6) 0.7936(5) 0.0249(17) Uani 1 1 d . . . . .
H4 H 0.3866 0.3312 0.7790 0.030 Uiso 1 1 calc R U . . .
H5 H 0.4201 0.3924 0.8448 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4297(3) 0.4283(6) 0.7427(5) 0.0241(17) Uani 1 1 d . . . . .
C6 C 0.4277(3) 0.6900(6) 0.8025(6) 0.032(2) Uani 1 1 d . . . . .
H6 H 0.4502 0.6731 0.8502 0.048 Uiso 1 1 calc R U . . .
H7 H 0.4027 0.7333 0.8102 0.048 Uiso 1 1 calc R U . . .
H8 H 0.4462 0.7204 0.7718 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3681(3) 0.6268(7) 0.6881(5) 0.033(2) Uani 1 1 d . . . . .
H9 H 0.3472 0.5732 0.6676 0.050 Uiso 1 1 calc R U . . .
H10 H 0.3876 0.6445 0.6544 0.050 Uiso 1 1 calc R U . . .
H11 H 0.3476 0.6799 0.6941 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4777(3) 0.3706(6) 0.7637(6) 0.0305(19) Uani 1 1 d . . . . .
H12 H 0.4997 0.3960 0.8091 0.046 Uiso 1 1 calc R U . . .
H13 H 0.4938 0.3743 0.7238 0.046 Uiso 1 1 calc R U . . .
H14 H 0.4702 0.3049 0.7716 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4028(3) 0.4092(8) 0.6607(5) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.3934 0.3429 0.6544 0.051 Uiso 1 1 calc R U . . .
H16 H 0.4247 0.4241 0.6299 0.051 Uiso 1 1 calc R U . . .
H17 H 0.3733 0.4485 0.6459 0.051 Uiso 1 1 calc R U . . .
C10 C 0.2845(3) 0.3989(6) 0.8283(5) 0.0241(17) Uani 1 1 d . . . . .
C11 C 0.2695(3) 0.3480(6) 0.8878(4) 0.0239(17) Uani 1 1 d . . . . .
H18 H 0.2499 0.3906 0.9101 0.029 Uiso 1 1 calc R U . . .
H19 H 0.2993 0.3297 0.9268 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2391(3) 0.2598(6) 0.8589(4) 0.0220(16) Uani 1 1 d . . . . .
H20 H 0.2087 0.2792 0.8217 0.026 Uiso 1 1 calc R U . . .
H21 H 0.2293 0.2304 0.9004 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3228(3) 0.1398(7) 0.8943(5) 0.033(2) Uani 1 1 d . . . . .
H22 H 0.3151 0.1545 0.9412 0.039 Uiso 1 1 calc R U . . .
H23 H 0.3280 0.0712 0.8928 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3704(3) 0.1894(6) 0.8935(5) 0.0264(18) Uani 1 1 d . . . . .
H24 H 0.3669 0.2571 0.9027 0.032 Uiso 1 1 calc R U . . .
H25 H 0.3754 0.1830 0.8437 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4160(3) 0.1521(6) 0.9504(5) 0.0272(18) Uani 1 1 d . . . . .
H26 H 0.4113 0.1602 1.0002 0.033 Uiso 1 1 calc R U . . .
H27 H 0.4187 0.0839 0.9422 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4644(3) 0.1983(6) 0.9494(5) 0.0275(18) Uani 1 1 d . . . . .
H28 H 0.4650 0.2074 0.8976 0.033 Uiso 1 1 calc R U . . .
H29 H 0.4663 0.2609 0.9727 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5090(3) 0.1411(7) 0.9895(6) 0.033(2) Uani 1 1 d . . . . .
H30 H 0.5066 0.0783 0.9662 0.040 Uiso 1 1 calc R U . . .
H31 H 0.5080 0.1320 1.0411 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5589(3) 0.1840(6) 0.9902(5) 0.0285(19) Uani 1 1 d . . . . .
H32 H 0.5659 0.2384 1.0241 0.034 Uiso 1 1 calc R U . . .
H33 H 0.5582 0.2063 0.9402 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5998(3) 0.1093(6) 1.0158(5) 0.0286(18) Uani 1 1 d . . . . .
H34 H 0.5978 0.0837 1.0637 0.034 Uiso 1 1 calc R U . . .
H35 H 0.5930 0.0570 0.9798 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6524(3) 0.1433(7) 1.0244(5) 0.0307(19) Uani 1 1 d . . . . .
H36 H 0.6540 0.1771 0.9792 0.037 Uiso 1 1 calc R U . . .
H37 H 0.6746 0.0885 1.0306 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7383(3) 0.2232(7) 1.1135(5) 0.033(2) Uani 1 1 d . . . . .
H38 H 0.7540 0.2641 1.1558 0.040 Uiso 1 1 calc R U . . .
H39 H 0.7517 0.1591 1.1252 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7521(3) 0.2591(6) 1.0444(5) 0.0299(19) Uani 1 1 d . . . . .
H40 H 0.7882 0.2645 1.0550 0.036 Uiso 1 1 calc R U . . .
H41 H 0.7405 0.2140 1.0033 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7285(3) 0.3546(6) 1.0222(5) 0.0265(18) Uani 1 1 d . . . . .
C24 C 0.6672(3) 0.4340(6) 0.9248(4) 0.0229(17) Uani 1 1 d . . . . .
H42 H 0.6885 0.4908 0.9389 0.027 Uiso 1 1 calc R U . . .
C25 C 0.6519(3) 0.4229(6) 0.8424(4) 0.0228(16) Uani 1 1 d . . . . .
H43 H 0.6320 0.3651 0.8294 0.027 Uiso 1 1 calc R U . . .
H44 H 0.6816 0.4155 0.8247 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6220(3) 0.5069(6) 0.8029(5) 0.0218(16) Uani 1 1 d . . . . .
C27 C 0.5897(3) 0.5280(6) 0.9208(5) 0.0228(16) Uani 1 1 d . . . . .
C28 C 0.6224(3) 0.4423(6) 0.9534(5) 0.0251(17) Uani 1 1 d . . . . .
H45 H 0.6330 0.4481 1.0078 0.030 Uiso 1 1 calc R U . . .
H46 H 0.6026 0.3843 0.9411 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5999(3) 0.4778(6) 0.7221(5) 0.0261(18) Uani 1 1 d . . . . .
H47 H 0.5763 0.4268 0.7197 0.039 Uiso 1 1 calc R U . . .
H48 H 0.6262 0.4565 0.7011 0.039 Uiso 1 1 calc R U . . .
H49 H 0.5831 0.5317 0.6938 0.039 Uiso 1 1 calc R U . . .
C30 C 0.6561(3) 0.5910(7) 0.8056(5) 0.0301(19) Uani 1 1 d . . . . .
H50 H 0.6803 0.5759 0.7786 0.045 Uiso 1 1 calc R U . . .
H51 H 0.6733 0.6052 0.8571 0.045 Uiso 1 1 calc R U . . .
H52 H 0.6368 0.6456 0.7830 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5405(3) 0.5166(7) 0.9397(5) 0.0272(18) Uani 1 1 d . . . . .
H53 H 0.5244 0.4587 0.9174 0.041 Uiso 1 1 calc R U . . .
H54 H 0.5193 0.5704 0.9205 0.041 Uiso 1 1 calc R U . . .
H55 H 0.5464 0.5134 0.9934 0.041 Uiso 1 1 calc R U . . .
C32 C 0.6142(3) 0.6194(6) 0.9554(5) 0.0281(18) Uani 1 1 d . . . . .
H56 H 0.6156 0.6206 1.0080 0.042 Uiso 1 1 calc R U . . .
H57 H 0.5950 0.6732 0.9306 0.042 Uiso 1 1 calc R U . . .
H58 H 0.6476 0.6229 0.9498 0.042 Uiso 1 1 calc R U . . .
C33 C -0.0888(3) 0.5132(6) 0.3405(4) 0.0235(17) Uani 1 1 d . . . . .
C34 C -0.1200(3) 0.4260(6) 0.3486(5) 0.0270(18) Uani 1 1 d . . . . .
H59 H -0.0987 0.3697 0.3571 0.032 Uiso 1 1 calc R U . . .
H60 H -0.1327 0.4345 0.3922 0.032 Uiso 1 1 calc R U . . .
C35 C -0.1627(3) 0.4103(6) 0.2811(5) 0.0270(18) Uani 1 1 d . . . . .
H61 H -0.1859 0.4648 0.2722 0.032 Uiso 1 1 calc R U . . .
C36 C -0.1425(3) 0.3928(6) 0.2149(5) 0.0263(18) Uani 1 1 d . . . . .
H62 H -0.1702 0.3808 0.1707 0.032 Uiso 1 1 calc R U . . .
H63 H -0.1215 0.3361 0.2242 0.032 Uiso 1 1 calc R U . . .
C37 C -0.1122(3) 0.4768(6) 0.1994(5) 0.0238(17) Uani 1 1 d . . . . .
C38 C -0.0421(3) 0.5134(7) 0.4063(5) 0.033(2) Uani 1 1 d . . . . .
H64 H -0.0246 0.5729 0.4071 0.049 Uiso 1 1 calc R U . . .
H65 H -0.0208 0.4613 0.4011 0.049 Uiso 1 1 calc R U . . .
H66 H -0.0515 0.5064 0.4524 0.049 Uiso 1 1 calc R U . . .
C39 C -0.1174(3) 0.6055(7) 0.3447(6) 0.033(2) Uani 1 1 d . . . . .
H67 H -0.1507 0.6007 0.3118 0.050 Uiso 1 1 calc R U . . .
H68 H -0.1004 0.6585 0.3295 0.050 Uiso 1 1 calc R U . . .
H69 H -0.1190 0.6153 0.3954 0.050 Uiso 1 1 calc R U . . .
C40 C -0.0862(3) 0.4416(6) 0.1418(5) 0.0250(17) Uani 1 1 d . . . . .
H70 H -0.0679 0.4935 0.1275 0.037 Uiso 1 1 calc R U . . .
H71 H -0.1108 0.4183 0.0981 0.037 Uiso 1 1 calc R U . . .
H72 H -0.0634 0.3908 0.1632 0.037 Uiso 1 1 calc R U . . .
C41 C -0.1467(3) 0.5576(6) 0.1638(5) 0.0253(17) Uani 1 1 d . . . . .
H73 H -0.1272 0.6107 0.1545 0.038 Uiso 1 1 calc R U . . .
H74 H -0.1660 0.5773 0.1972 0.038 Uiso 1 1 calc R U . . .
H75 H -0.1688 0.5362 0.1170 0.038 Uiso 1 1 calc R U . . .
C42 C -0.2200(4) 0.3268(7) 0.3318(5) 0.032(2) Uani 1 1 d . . . . .
C43 C -0.2444(3) 0.2341(7) 0.3332(5) 0.031(2) Uani 1 1 d . . . . .
H76 H -0.2683 0.2234 0.2846 0.037 Uiso 1 1 calc R U . . .
H77 H -0.2630 0.2363 0.3707 0.037 Uiso 1 1 calc R U . . .
C46 C -0.0607(4) 0.1877(11) 0.4717(7) 0.062(4) Uani 1 1 d D . . . .
H82 H -0.0620 0.1578 0.5186 0.074 Uiso 1 1 calc R U . . .
H83 H -0.0607 0.2566 0.4789 0.074 Uiso 1 1 calc R U . . .
C47 C -0.0130(4) 0.1593(12) 0.4544(9) 0.093(6) Uani 1 1 d D . . . .
H84 H -0.0125 0.0901 0.4495 0.112 Uiso 1 1 calc R U . . .
H85 H -0.0127 0.1865 0.4062 0.112 Uiso 1 1 calc R U . . .
C48 C 0.0336(3) 0.1899(10) 0.5121(9) 0.074(4) Uani 1 1 d D . . . .
H86 H 0.0428 0.2538 0.5001 0.088 Uiso 1 1 calc R U . . .
H87 H 0.0271 0.1923 0.5611 0.088 Uiso 1 1 calc R U . . .
C49 C 0.0760(4) 0.1236(11) 0.5154(12) 0.140(11) Uani 1 1 d D . . . .
H88 H 0.0763 0.1091 0.4641 0.168 Uiso 1 1 calc R U . . .
H89 H 0.0692 0.0642 0.5380 0.168 Uiso 1 1 calc R U . . .
C50 C 0.1278(4) 0.1556(11) 0.5572(10) 0.098(6) Uani 1 1 d D U . . .
H90 H 0.1351 0.2164 0.5371 0.117 Uiso 1 1 calc R U . . .
H91 H 0.1295 0.1647 0.6099 0.117 Uiso 1 1 calc R U . . .
C51 C 0.1657(4) 0.0829(10) 0.5499(13) 0.132(9) Uani 1 1 d D U . . .
H92 H 0.1567 0.0213 0.5667 0.159 Uiso 1 1 calc R U . . .
H93 H 0.1649 0.0767 0.4972 0.159 Uiso 1 1 calc R U . . .
C52 C 0.2177(5) 0.1074(9) 0.5938(10) 0.115(8) Uani 1 1 d D . . . .
H94 H 0.2394 0.0527 0.5948 0.138 Uiso 1 1 calc R U . . .
H95 H 0.2181 0.1222 0.6453 0.138 Uiso 1 1 calc R U . . .
C53 C 0.2376(5) 0.3018(8) 0.6173(7) 0.054(3) Uani 1 1 d D . . . .
H96 H 0.2029 0.3094 0.6180 0.064 Uiso 1 1 calc R U . . .
H97 H 0.2567 0.2833 0.6675 0.064 Uiso 1 1 calc R U . . .
C54 C 0.2556(4) 0.3909(9) 0.5993(5) 0.044(3) Uani 1 1 d . . . . .
H98 H 0.2911 0.3841 0.6037 0.053 Uiso 1 1 calc R U . . .
H99 H 0.2524 0.4371 0.6369 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2310(3) 0.4319(7) 0.5232(5) 0.032(2) Uani 1 1 d . . . . .
C56 C 0.1552(3) 0.4425(6) 0.4294(5) 0.0255(17) Uani 1 1 d . . . . .
H100 H 0.1769 0.4365 0.3956 0.031 Uiso 1 1 calc R U . . .
C57 C 0.1116(3) 0.3752(7) 0.4058(5) 0.032(2) Uani 1 1 d . . . . .
H101 H 0.0911 0.3807 0.4407 0.039 Uiso 1 1 calc R U . . .
H102 H 0.1239 0.3099 0.4082 0.039 Uiso 1 1 calc R U . . .
C58 C 0.0797(3) 0.3957(6) 0.3271(5) 0.031(2) Uani 1 1 d . . . . .
C59 C 0.1062(3) 0.5722(6) 0.3520(5) 0.0266(18) Uani 1 1 d . . . . .
C60 C 0.1366(3) 0.5425(6) 0.4288(5) 0.0279(18) Uani 1 1 d . . . . .
H103 H 0.1649 0.5855 0.4457 0.034 Uiso 1 1 calc R U . . .
H104 H 0.1162 0.5477 0.4638 0.034 Uiso 1 1 calc R U . . .
C61 C 0.0330(3) 0.3382(7) 0.3149(6) 0.040(2) Uani 1 1 d . . . . .
H105 H 0.0415 0.2725 0.3279 0.059 Uiso 1 1 calc R U . . .
H106 H 0.0142 0.3421 0.2630 0.059 Uiso 1 1 calc R U . . .
H107 H 0.0132 0.3627 0.3461 0.059 Uiso 1 1 calc R U . . .
C62 C 0.1068(4) 0.3643(8) 0.2692(6) 0.046(3) Uani 1 1 d . . . . .
H108 H 0.1408 0.3867 0.2844 0.069 Uiso 1 1 calc R U . . .
H109 H 0.0901 0.3907 0.2209 0.069 Uiso 1 1 calc R U . . .
H110 H 0.1066 0.2956 0.2660 0.069 Uiso 1 1 calc R U . . .
C63 C 0.0806(4) 0.6656(6) 0.3608(6) 0.033(2) Uani 1 1 d . . . . .
H111 H 0.0562 0.6544 0.3882 0.049 Uiso 1 1 calc R U . . .
H112 H 0.0641 0.6909 0.3119 0.049 Uiso 1 1 calc R U . . .
H113 H 0.1050 0.7107 0.3877 0.049 Uiso 1 1 calc R U . . .
C64 C 0.1394(3) 0.5915(8) 0.2997(5) 0.033(2) Uani 1 1 d . . . . .
H114 H 0.1194 0.5890 0.2483 0.050 Uiso 1 1 calc R U . . .
H115 H 0.1653 0.5438 0.3077 0.050 Uiso 1 1 calc R U . . .
H116 H 0.1544 0.6537 0.3101 0.050 Uiso 1 1 calc R U . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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
N1 S1 S4 109.1(2) . . ?
C12 S2 C13 102.7(4) . . ?
C20 S3 C21 101.0(5) . . ?
N2 S4 S1 110.0(2) . . ?
N3 S5 S8 109.0(3) . . ?
C45 S6 C44 97.3(6) . . ?
C44 S9 C45 98.0(9) . . ?
C43 C44 S9 125.9(11) . . ?
C43 C44 S6 103.3(8) . . ?
C43 C44 H78 111.1 . . ?
S6 C44 H78 111.1 . . ?
C43 C44 H79 111.1 . . ?
S6 C44 H79 111.1 . . ?
H78 C44 H79 109.1 . . ?
C43 C44 H117 105.8 . . ?
S9 C44 H117 105.8 . . ?
C43 C44 H118 105.8 . . ?
S9 C44 H118 105.8 . . ?
H117 C44 H118 106.2 . . ?
C46 C45 S6 111.4(9) . . ?
C46 C45 S9 121.9(10) . . ?
C46 C45 H80 109.3 . . ?
S6 C45 H80 109.3 . . ?
C46 C45 H81 109.3 . . ?
S6 C45 H81 109.3 . . ?
H80 C45 H81 108.0 . . ?
C46 C45 H119 106.9 . . ?
S9 C45 H119 106.9 . . ?
C46 C45 H120 106.9 . . ?
S9 C45 H120 106.9 . . ?
H119 C45 H120 106.7 . . ?
C53 S7 C52 102.3(7) . . ?
N4 S8 S5 109.6(3) . . ?
C10 O1 C3 120.1(6) . . ?
C23 O4 C24 118.0(6) . . ?
C42 O5 C35 116.2(7) . . ?
C55 O8 C56 115.6(7) . . ?
C1 N1 C5 122.1(6) . . ?
C1 N1 S1 115.4(5) . . ?
C5 N1 S1 112.6(5) . . ?
C26 N2 C27 120.4(6) . . ?
C26 N2 S4 113.3(5) . . ?
C27 N2 S4 110.7(5) . . ?
C33 N3 C37 119.5(6) . . ?
C33 N3 S5 112.8(5) . . ?
C37 N3 S5 113.4(5) . . ?
C59 N4 C58 120.2(7) . . ?
C59 N4 S8 114.4(6) . . ?
C58 N4 S8 112.7(6) . . ?
N1 C1 C7 113.2(7) . . ?
N1 C1 C6 109.3(6) . . ?
C7 C1 C6 109.1(7) . . ?
N1 C1 C2 107.7(6) . . ?
C7 C1 C2 111.0(7) . . ?
C6 C1 C2 106.2(7) . . ?
C3 C2 C1 112.0(7) . . ?
C3 C2 H1 109.2 . . ?
C1 C2 H1 109.2 . . ?
C3 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
H1 C2 H2 107.9 . . ?
O1 C3 C4 106.3(6) . . ?
O1 C3 C2 108.4(7) . . ?
C4 C3 C2 109.8(7) . . ?
O1 C3 H3 110.8 . . ?
C4 C3 H3 110.8 . . ?
C2 C3 H3 110.8 . . ?
C3 C4 C5 114.0(7) . . ?
C3 C4 H4 108.7 . . ?
C5 C4 H4 108.7 . . ?
C3 C4 H5 108.7 . . ?
C5 C4 H5 108.7 . . ?
H4 C4 H5 107.6 . . ?
N1 C5 C4 107.8(6) . . ?
N1 C5 C8 109.8(7) . . ?
C4 C5 C8 106.8(7) . . ?
N1 C5 C9 112.5(7) . . ?
C4 C5 C9 111.1(7) . . ?
C8 C5 C9 108.8(7) . . ?
C1 C6 H6 109.5 . . ?
C1 C6 H7 109.5 . . ?
H6 C6 H7 109.5 . . ?
C1 C6 H8 109.5 . . ?
H6 C6 H8 109.5 . . ?
H7 C6 H8 109.5 . . ?
C1 C7 H9 109.5 . . ?
C1 C7 H10 109.5 . . ?
H9 C7 H10 109.5 . . ?
C1 C7 H11 109.5 . . ?
H9 C7 H11 109.5 . . ?
H10 C7 H11 109.5 . . ?
C5 C8 H12 109.5 . . ?
C5 C8 H13 109.5 . . ?
H12 C8 H13 109.5 . . ?
C5 C8 H14 109.5 . . ?
H12 C8 H14 109.5 . . ?
H13 C8 H14 109.5 . . ?
C5 C9 H15 109.5 . . ?
C5 C9 H16 109.5 . . ?
H15 C9 H16 109.5 . . ?
C5 C9 H17 109.5 . . ?
H15 C9 H17 109.5 . . ?
H16 C9 H17 109.5 . . ?
O2 C10 O1 123.6(8) . . ?
O2 C10 C11 124.0(7) . . ?
O1 C10 C11 112.4(7) . . ?
C10 C11 C12 112.2(7) . . ?
C10 C11 H18 109.2 . . ?
C12 C11 H18 109.2 . . ?
C10 C11 H19 109.2 . . ?
C12 C11 H19 109.2 . . ?
H18 C11 H19 107.9 . . ?
C11 C12 S2 115.3(6) . . ?
C11 C12 H20 108.5 . . ?
S2 C12 H20 108.5 . . ?
C11 C12 H21 108.5 . . ?
S2 C12 H21 108.5 . . ?
H20 C12 H21 107.5 . . ?
C14 C13 S2 114.2(7) . . ?
C14 C13 H22 108.7 . . ?
S2 C13 H22 108.7 . . ?
C14 C13 H23 108.7 . . ?
S2 C13 H23 108.7 . . ?
H22 C13 H23 107.6 . . ?
C13 C14 C15 114.3(7) . . ?
C13 C14 H24 108.7 . . ?
C15 C14 H24 108.7 . . ?
C13 C14 H25 108.7 . . ?
C15 C14 H25 108.7 . . ?
H24 C14 H25 107.6 . . ?
C16 C15 C14 115.5(7) . . ?
C16 C15 H26 108.4 . . ?
C14 C15 H26 108.4 . . ?
C16 C15 H27 108.4 . . ?
C14 C15 H27 108.4 . . ?
H26 C15 H27 107.5 . . ?
C17 C16 C15 112.9(7) . . ?
C17 C16 H28 109.0 . . ?
C15 C16 H28 109.0 . . ?
C17 C16 H29 109.0 . . ?
C15 C16 H29 109.0 . . ?
H28 C16 H29 107.8 . . ?
C16 C17 C18 115.4(8) . . ?
C16 C17 H30 108.4 . . ?
C18 C17 H30 108.4 . . ?
C16 C17 H31 108.4 . . ?
C18 C17 H31 108.4 . . ?
H30 C17 H31 107.5 . . ?
C17 C18 C19 109.7(7) . . ?
C17 C18 H32 109.7 . . ?
C19 C18 H32 109.7 . . ?
C17 C18 H33 109.7 . . ?
C19 C18 H33 109.7 . . ?
H32 C18 H33 108.2 . . ?
C20 C19 C18 115.9(7) . . ?
C20 C19 H34 108.3 . . ?
C18 C19 H34 108.3 . . ?
C20 C19 H35 108.3 . . ?
C18 C19 H35 108.3 . . ?
H34 C19 H35 107.4 . . ?
C19 C20 S3 111.2(6) . . ?
C19 C20 H36 109.4 . . ?
S3 C20 H36 109.4 . . ?
C19 C20 H37 109.4 . . ?
S3 C20 H37 109.4 . . ?
H36 C20 H37 108.0 . . ?
C22 C21 S3 113.6(6) . . ?
C22 C21 H38 108.8 . . ?
S3 C21 H38 108.8 . . ?
C22 C21 H39 108.8 . . ?
S3 C21 H39 108.8 . . ?
H38 C21 H39 107.7 . . ?
C23 C22 C21 109.6(8) . . ?
C23 C22 H40 109.8 . . ?
C21 C22 H40 109.8 . . ?
C23 C22 H41 109.8 . . ?
C21 C22 H41 109.8 . . ?
H40 C22 H41 108.2 . . ?
O3 C23 O4 124.8(8) . . ?
O3 C23 C22 125.3(8) . . ?
O4 C23 C22 109.8(7) . . ?
O4 C24 C25 106.7(6) . . ?
O4 C24 C28 109.8(7) . . ?
C25 C24 C28 110.0(7) . . ?
O4 C24 H42 110.1 . . ?
C25 C24 H42 110.1 . . ?
C28 C24 H42 110.1 . . ?
C24 C25 C26 112.6(7) . . ?
C24 C25 H43 109.1 . . ?
C26 C25 H43 109.1 . . ?
C24 C25 H44 109.1 . . ?
C26 C25 H44 109.1 . . ?
H43 C25 H44 107.8 . . ?
N2 C26 C30 113.8(7) . . ?
N2 C26 C25 109.0(6) . . ?
C30 C26 C25 109.5(7) . . ?
N2 C26 C29 108.4(6) . . ?
C30 C26 C29 109.1(7) . . ?
C25 C26 C29 106.9(7) . . ?
N2 C27 C32 112.7(7) . . ?
N2 C27 C31 108.9(7) . . ?
C32 C27 C31 108.9(7) . . ?
N2 C27 C28 108.1(6) . . ?
C32 C27 C28 110.3(7) . . ?
C31 C27 C28 107.8(7) . . ?
C24 C28 C27 112.8(7) . . ?
C24 C28 H45 109.0 . . ?
C27 C28 H45 109.0 . . ?
C24 C28 H46 109.0 . . ?
C27 C28 H46 109.0 . . ?
H45 C28 H46 107.8 . . ?
C26 C29 H47 109.5 . . ?
C26 C29 H48 109.5 . . ?
H47 C29 H48 109.5 . . ?
C26 C29 H49 109.5 . . ?
H47 C29 H49 109.5 . . ?
H48 C29 H49 109.5 . . ?
C26 C30 H50 109.5 . . ?
C26 C30 H51 109.5 . . ?
H50 C30 H51 109.5 . . ?
C26 C30 H52 109.5 . . ?
H50 C30 H52 109.5 . . ?
H51 C30 H52 109.5 . . ?
C27 C31 H53 109.5 . . ?
C27 C31 H54 109.5 . . ?
H53 C31 H54 109.5 . . ?
C27 C31 H55 109.5 . . ?
H53 C31 H55 109.5 . . ?
H54 C31 H55 109.5 . . ?
C27 C32 H56 109.5 . . ?
C27 C32 H57 109.5 . . ?
H56 C32 H57 109.5 . . ?
C27 C32 H58 109.5 . . ?
H56 C32 H58 109.5 . . ?
H57 C32 H58 109.5 . . ?
N3 C33 C38 108.9(7) . . ?
N3 C33 C34 108.0(6) . . ?
C38 C33 C34 107.9(7) . . ?
N3 C33 C39 113.7(7) . . ?
C38 C33 C39 107.5(7) . . ?
C34 C33 C39 110.7(7) . . ?
C35 C34 C33 112.4(7) . . ?
C35 C34 H59 109.1 . . ?
C33 C34 H59 109.1 . . ?
C35 C34 H60 109.1 . . ?
C33 C34 H60 109.1 . . ?
H59 C34 H60 107.9 . . ?
O5 C35 C34 109.4(7) . . ?
O5 C35 C36 104.5(7) . . ?
C34 C35 C36 108.6(7) . . ?
O5 C35 H61 111.3 . . ?
C34 C35 H61 111.3 . . ?
C36 C35 H61 111.3 . . ?
C35 C36 C37 112.2(7) . . ?
C35 C36 H62 109.2 . . ?
C37 C36 H62 109.2 . . ?
C35 C36 H63 109.2 . . ?
C37 C36 H63 109.2 . . ?
H62 C36 H63 107.9 . . ?
N3 C37 C41 114.6(7) . . ?
N3 C37 C36 109.0(7) . . ?
C41 C37 C36 110.0(7) . . ?
N3 C37 C40 109.3(6) . . ?
C41 C37 C40 107.6(7) . . ?
C36 C37 C40 106.0(7) . . ?
C33 C38 H64 109.5 . . ?
C33 C38 H65 109.5 . . ?
H64 C38 H65 109.5 . . ?
C33 C38 H66 109.5 . . ?
H64 C38 H66 109.5 . . ?
H65 C38 H66 109.5 . . ?
C33 C39 H67 109.5 . . ?
C33 C39 H68 109.5 . . ?
H67 C39 H68 109.5 . . ?
C33 C39 H69 109.5 . . ?
H67 C39 H69 109.5 . . ?
H68 C39 H69 109.5 . . ?
C37 C40 H70 109.5 . . ?
C37 C40 H71 109.5 . . ?
H70 C40 H71 109.5 . . ?
C37 C40 H72 109.5 . . ?
H70 C40 H72 109.5 . . ?
H71 C40 H72 109.5 . . ?
C37 C41 H73 109.5 . . ?
C37 C41 H74 109.5 . . ?
H73 C41 H74 109.5 . . ?
C37 C41 H75 109.5 . . ?
H73 C41 H75 109.5 . . ?
H74 C41 H75 109.5 . . ?
O6 C42 O5 124.0(8) . . ?
O6 C42 C43 125.3(9) . . ?
O5 C42 C43 110.6(8) . . ?
C42 C43 C44 113.7(8) . . ?
C42 C43 H76 108.8 . . ?
C44 C43 H76 108.8 . . ?
C42 C43 H77 108.8 . . ?
C44 C43 H77 108.8 . . ?
H76 C43 H77 107.7 . . ?
C45 C46 C47 113.5(11) . . ?
C45 C46 H82 108.9 . . ?
C47 C46 H82 108.9 . . ?
C45 C46 H83 108.9 . . ?
C47 C46 H83 108.9 . . ?
H82 C46 H83 107.7 . . ?
C48 C47 C46 114.5(10) . . ?
C48 C47 H84 108.6 . . ?
C46 C47 H84 108.6 . . ?
C48 C47 H85 108.6 . . ?
C46 C47 H85 108.6 . . ?
H84 C47 H85 107.6 . . ?
C49 C48 C47 111.9(10) . . ?
C49 C48 H86 109.2 . . ?
C47 C48 H86 109.2 . . ?
C49 C48 H87 109.2 . . ?
C47 C48 H87 109.2 . . ?
H86 C48 H87 107.9 . . ?
C48 C49 C50 118.1(10) . . ?
C48 C49 H88 107.8 . . ?
C50 C49 H88 107.8 . . ?
C48 C49 H89 107.8 . . ?
C50 C49 H89 107.8 . . ?
H88 C49 H89 107.1 . . ?
C51 C50 C49 110.5(9) . . ?
C51 C50 H90 109.6 . . ?
C49 C50 H90 109.6 . . ?
C51 C50 H91 109.6 . . ?
C49 C50 H91 109.6 . . ?
H90 C50 H91 108.1 . . ?
C52 C51 C50 113.3(12) . . ?
C52 C51 H92 108.9 . . ?
C50 C51 H92 108.9 . . ?
C52 C51 H93 108.9 . . ?
C50 C51 H93 108.9 . . ?
H92 C51 H93 107.7 . . ?
C51 C52 S7 111.0(10) . . ?
C51 C52 H94 109.4 . . ?
S7 C52 H94 109.4 . . ?
C51 C52 H95 109.4 . . ?
S7 C52 H95 109.4 . . ?
H94 C52 H95 108.0 . . ?
C54 C53 S7 114.1(10) . . ?
C54 C53 H96 108.7 . . ?
S7 C53 H96 108.7 . . ?
C54 C53 H97 108.7 . . ?
S7 C53 H97 108.7 . . ?
H96 C53 H97 107.6 . . ?
C53 C54 C55 117.0(9) . . ?
C53 C54 H98 108.0 . . ?
C55 C54 H98 108.0 . . ?
C53 C54 H99 108.0 . . ?
C55 C54 H99 108.0 . . ?
H98 C54 H99 107.3 . . ?
O7 C55 O8 125.5(9) . . ?
O7 C55 C54 123.8(9) . . ?
O8 C55 C54 110.6(8) . . ?
O8 C56 C60 109.7(7) . . ?
O8 C56 C57 106.4(7) . . ?
C60 C56 C57 109.6(7) . . ?
O8 C56 H100 110.3 . . ?
C60 C56 H100 110.3 . . ?
C57 C56 H100 110.3 . . ?
C56 C57 C58 112.0(8) . . ?
C56 C57 H101 109.2 . . ?
C58 C57 H101 109.2 . . ?
C56 C57 H102 109.2 . . ?
C58 C57 H102 109.2 . . ?
H101 C57 H102 107.9 . . ?
C61 C58 N4 109.4(7) . . ?
C61 C58 C57 107.5(8) . . ?
N4 C58 C57 108.3(7) . . ?
C61 C58 C62 108.3(8) . . ?
N4 C58 C62 112.9(8) . . ?
C57 C58 C62 110.3(8) . . ?
N4 C59 C60 109.4(7) . . ?
N4 C59 C63 108.0(7) . . ?
C60 C59 C63 107.3(7) . . ?
N4 C59 C64 113.1(7) . . ?
C60 C59 C64 111.5(7) . . ?
C63 C59 C64 107.3(8) . . ?
C56 C60 C59 111.8(7) . . ?
C56 C60 H103 109.3 . . ?
C59 C60 H103 109.3 . . ?
C56 C60 H104 109.3 . . ?
C59 C60 H104 109.3 . . ?
H103 C60 H104 107.9 . . ?
C58 C61 H105 109.5 . . ?
C58 C61 H106 109.5 . . ?
H105 C61 H106 109.5 . . ?
C58 C61 H107 109.5 . . ?
H105 C61 H107 109.5 . . ?
H106 C61 H107 109.5 . . ?
C58 C62 H108 109.5 . . ?
C58 C62 H109 109.5 . . ?
H108 C62 H109 109.5 . . ?
C58 C62 H110 109.5 . . ?
H108 C62 H110 109.5 . . ?
H109 C62 H110 109.5 . . ?
C59 C63 H111 109.5 . . ?
C59 C63 H112 109.5 . . ?
H111 C63 H112 109.5 . . ?
C59 C63 H113 109.5 . . ?
H111 C63 H113 109.5 . . ?
H112 C63 H113 109.5 . . ?
C59 C64 H114 109.5 . . ?
C59 C64 H115 109.5 . . ?
H114 C64 H115 109.5 . . ?
C59 C64 H116 109.5 . . ?
H114 C64 H116 109.5 . . ?
H115 C64 H116 109.5 . . ?
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
S1 N1 1.705(7) . ?
S1 S4 2.055(3) . ?
S2 C12 1.817(9) . ?
S2 C13 1.832(10) . ?
S3 C20 1.806(9) . ?
S3 C21 1.816(10) . ?
S4 N2 1.721(7) . ?
S5 N3 1.705(7) . ?
S5 S8 2.056(3) . ?
S6 C45 1.845(14) . ?
S6 C44 1.922(13) . ?
S9 C44 1.751(16) . ?
S9 C45 1.99(3) . ?
C44 C43 1.553(15) . ?
C44 H78 0.9900 . ?
C44 H79 0.9900 . ?
C44 H117 0.9900 . ?
C44 H118 0.9900 . ?
C45 C46 1.482(16) . ?
C45 H80 0.9900 . ?
C45 H81 0.9900 . ?
C45 H119 0.9900 . ?
C45 H120 0.9900 . ?
S7 C53 1.820(12) . ?
S7 C52 1.823(9) . ?
S8 N4 1.707(8) . ?
O1 C10 1.340(10) . ?
O1 C3 1.469(9) . ?
O2 C10 1.232(10) . ?
O3 C23 1.212(11) . ?
O4 C23 1.357(10) . ?
O4 C24 1.482(9) . ?
O5 C42 1.360(11) . ?
O5 C35 1.476(10) . ?
O6 C42 1.200(12) . ?
O7 C55 1.194(12) . ?
O8 C55 1.352(11) . ?
O8 C56 1.465(10) . ?
N1 C1 1.497(10) . ?
N1 C5 1.504(10) . ?
N2 C26 1.513(10) . ?
N2 C27 1.528(10) . ?
N3 C33 1.511(10) . ?
N3 C37 1.513(10) . ?
N4 C59 1.516(11) . ?
N4 C58 1.519(11) . ?
C1 C7 1.534(12) . ?
C1 C6 1.552(12) . ?
C1 C2 1.575(12) . ?
C2 C3 1.518(11) . ?
C2 H1 0.9900 . ?
C2 H2 0.9900 . ?
C3 C4 1.513(12) . ?
C3 H3 1.0000 . ?
C4 C5 1.537(12) . ?
C4 H4 0.9900 . ?
C4 H5 0.9900 . ?
C5 C8 1.545(12) . ?
C5 C9 1.549(12) . ?
C6 H6 0.9800 . ?
C6 H7 0.9800 . ?
C6 H8 0.9800 . ?
C7 H9 0.9800 . ?
C7 H10 0.9800 . ?
C7 H11 0.9800 . ?
C8 H12 0.9800 . ?
C8 H13 0.9800 . ?
C8 H14 0.9800 . ?
C9 H15 0.9800 . ?
C9 H16 0.9800 . ?
C9 H17 0.9800 . ?
C10 C11 1.490(11) . ?
C11 C12 1.537(11) . ?
C11 H18 0.9900 . ?
C11 H19 0.9900 . ?
C12 H20 0.9900 . ?
C12 H21 0.9900 . ?
C13 C14 1.524(12) . ?
C13 H22 0.9900 . ?
C13 H23 0.9900 . ?
C14 C15 1.533(12) . ?
C14 H24 0.9900 . ?
C14 H25 0.9900 . ?
C15 C16 1.523(12) . ?
C15 H26 0.9900 . ?
C15 H27 0.9900 . ?
C16 C17 1.520(12) . ?
C16 H28 0.9900 . ?
C16 H29 0.9900 . ?
C17 C18 1.537(12) . ?
C17 H30 0.9900 . ?
C17 H31 0.9900 . ?
C18 C19 1.549(12) . ?
C18 H32 0.9900 . ?
C18 H33 0.9900 . ?
C19 C20 1.531(13) . ?
C19 H34 0.9900 . ?
C19 H35 0.9900 . ?
C20 H36 0.9900 . ?
C20 H37 0.9900 . ?
C21 C22 1.545(13) . ?
C21 H38 0.9900 . ?
C21 H39 0.9900 . ?
C22 C23 1.523(12) . ?
C22 H40 0.9900 . ?
C22 H41 0.9900 . ?
C24 C25 1.503(11) . ?
C24 C28 1.512(11) . ?
C24 H42 1.0000 . ?
C25 C26 1.536(11) . ?
C25 H43 0.9900 . ?
C25 H44 0.9900 . ?
C26 C30 1.531(12) . ?
C26 C29 1.538(12) . ?
C27 C32 1.536(12) . ?
C27 C31 1.537(12) . ?
C27 C28 1.553(11) . ?
C28 H45 0.9900 . ?
C28 H46 0.9900 . ?
C29 H47 0.9800 . ?
C29 H48 0.9800 . ?
C29 H49 0.9800 . ?
C30 H50 0.9800 . ?
C30 H51 0.9800 . ?
C30 H52 0.9800 . ?
C31 H53 0.9800 . ?
C31 H54 0.9800 . ?
C31 H55 0.9800 . ?
C32 H56 0.9800 . ?
C32 H57 0.9800 . ?
C32 H58 0.9800 . ?
C33 C38 1.546(12) . ?
C33 C34 1.554(11) . ?
C33 C39 1.557(12) . ?
C34 C35 1.514(12) . ?
C34 H59 0.9900 . ?
C34 H60 0.9900 . ?
C35 C36 1.527(11) . ?
C35 H61 1.0000 . ?
C36 C37 1.546(12) . ?
C36 H62 0.9900 . ?
C36 H63 0.9900 . ?
C37 C41 1.541(11) . ?
C37 C40 1.551(11) . ?
C38 H64 0.9800 . ?
C38 H65 0.9800 . ?
C38 H66 0.9800 . ?
C39 H67 0.9800 . ?
C39 H68 0.9800 . ?
C39 H69 0.9800 . ?
C40 H70 0.9800 . ?
C40 H71 0.9800 . ?
C40 H72 0.9800 . ?
C41 H73 0.9800 . ?
C41 H74 0.9800 . ?
C41 H75 0.9800 . ?
C42 C43 1.495(12) . ?
C43 H76 0.9900 . ?
C43 H77 0.9900 . ?
C46 C47 1.528(9) . ?
C46 H82 0.9900 . ?
C46 H83 0.9900 . ?
C47 C48 1.527(9) . ?
C47 H84 0.9900 . ?
C47 H85 0.9900 . ?
C48 C49 1.516(9) . ?
C48 H86 0.9900 . ?
C48 H87 0.9900 . ?
C49 C50 1.531(9) . ?
C49 H88 0.9900 . ?
C49 H89 0.9900 . ?
C50 C51 1.526(9) . ?
C50 H90 0.9900 . ?
C50 H91 0.9900 . ?
C51 C52 1.520(9) . ?
C51 H92 0.9900 . ?
C51 H93 0.9900 . ?
C52 H94 0.9900 . ?
C52 H95 0.9900 . ?
C53 C54 1.444(16) . ?
C53 H96 0.9900 . ?
C53 H97 0.9900 . ?
C54 C55 1.530(13) . ?
C54 H98 0.9900 . ?
C54 H99 0.9900 . ?
C56 C60 1.519(12) . ?
C56 C57 1.531(12) . ?
C56 H100 1.0000 . ?
C57 C58 1.541(13) . ?
C57 H101 0.9900 . ?
C57 H102 0.9900 . ?
C58 C61 1.518(13) . ?
C58 C62 1.560(14) . ?
C59 C60 1.529(13) . ?
C59 C63 1.546(13) . ?
C59 C64 1.559(12) . ?
C60 H103 0.9900 . ?
C60 H104 0.9900 . ?
C61 H105 0.9800 . ?
C61 H106 0.9800 . ?
C61 H107 0.9800 . ?
C62 H108 0.9800 . ?
C62 H109 0.9800 . ?
C62 H110 0.9800 . ?
C63 H111 0.9800 . ?
C63 H112 0.9800 . ?
C63 H113 0.9800 . ?
C64 H114 0.9800 . ?
C64 H115 0.9800 . ?
C64 H116 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C45 S9 C44 C43 -107.6(10) . . . . ?
C44 S6 C45 C46 176.9(10) . . . . ?
S4 S1 N1 C1 94.1(5) . . . . ?
S4 S1 N1 C5 -119.4(5) . . . . ?
S1 S4 N2 C26 95.0(5) . . . . ?
S1 S4 N2 C27 -126.3(5) . . . . ?
S8 S5 N3 C33 126.4(5) . . . . ?
S8 S5 N3 C37 -93.8(5) . . . . ?
S5 S8 N4 C59 -95.5(6) . . . . ?
S5 S8 N4 C58 122.5(6) . . . . ?
C5 N1 C1 C7 -75.6(9) . . . . ?
S1 N1 C1 C7 67.4(8) . . . . ?
C5 N1 C1 C6 162.5(7) . . . . ?
S1 N1 C1 C6 -54.4(8) . . . . ?
C5 N1 C1 C2 47.6(9) . . . . ?
S1 N1 C1 C2 -169.4(5) . . . . ?
N1 C1 C2 C3 -50.9(9) . . . . ?
C7 C1 C2 C3 73.6(9) . . . . ?
C6 C1 C2 C3 -167.9(7) . . . . ?
C10 O1 C3 C4 -126.3(8) . . . . ?
C10 O1 C3 C2 115.8(8) . . . . ?
C1 C2 C3 O1 174.5(6) . . . . ?
C1 C2 C3 C4 58.8(9) . . . . ?
O1 C3 C4 C5 -176.1(6) . . . . ?
C2 C3 C4 C5 -59.1(9) . . . . ?
C1 N1 C5 C4 -46.8(10) . . . . ?
S1 N1 C5 C4 169.3(5) . . . . ?
C1 N1 C5 C8 -162.7(7) . . . . ?
S1 N1 C5 C8 53.3(8) . . . . ?
C1 N1 C5 C9 76.0(9) . . . . ?
S1 N1 C5 C9 -67.9(8) . . . . ?
C3 C4 C5 N1 49.9(9) . . . . ?
C3 C4 C5 C8 167.7(7) . . . . ?
C3 C4 C5 C9 -73.8(9) . . . . ?
C3 O1 C10 O2 -7.0(13) . . . . ?
C3 O1 C10 C11 171.3(7) . . . . ?
O2 C10 C11 C12 47.3(12) . . . . ?
O1 C10 C11 C12 -131.0(8) . . . . ?
C10 C11 C12 S2 60.2(9) . . . . ?
C13 S2 C12 C11 61.2(7) . . . . ?
C12 S2 C13 C14 -98.0(7) . . . . ?
S2 C13 C14 C15 -171.3(6) . . . . ?
C13 C14 C15 C16 178.2(8) . . . . ?
C14 C15 C16 C17 -162.9(8) . . . . ?
C15 C16 C17 C18 179.9(8) . . . . ?
C16 C17 C18 C19 -166.7(8) . . . . ?
C17 C18 C19 C20 -176.0(8) . . . . ?
C18 C19 C20 S3 70.7(9) . . . . ?
C21 S3 C20 C19 165.7(7) . . . . ?
C20 S3 C21 C22 58.5(8) . . . . ?
S3 C21 C22 C23 54.3(9) . . . . ?
C24 O4 C23 O3 -2.4(13) . . . . ?
C24 O4 C23 C22 178.4(7) . . . . ?
C21 C22 C23 O3 65.6(12) . . . . ?
C21 C22 C23 O4 -115.3(8) . . . . ?
C23 O4 C24 C25 154.8(7) . . . . ?
C23 O4 C24 C28 -86.0(9) . . . . ?
O4 C24 C25 C26 179.6(6) . . . . ?
C28 C24 C25 C26 60.6(9) . . . . ?
C27 N2 C26 C30 -76.5(9) . . . . ?
S4 N2 C26 C30 57.7(8) . . . . ?
C27 N2 C26 C25 45.9(9) . . . . ?
S4 N2 C26 C25 -179.9(5) . . . . ?
C27 N2 C26 C29 162.0(7) . . . . ?
S4 N2 C26 C29 -63.8(7) . . . . ?
C24 C25 C26 N2 -51.5(9) . . . . ?
C24 C25 C26 C30 73.5(9) . . . . ?
C24 C25 C26 C29 -168.4(7) . . . . ?
C26 N2 C27 C32 77.2(9) . . . . ?
S4 N2 C27 C32 -58.1(8) . . . . ?
C26 N2 C27 C31 -161.9(7) . . . . ?
S4 N2 C27 C31 62.9(7) . . . . ?
C26 N2 C27 C28 -45.0(9) . . . . ?
S4 N2 C27 C28 179.7(5) . . . . ?
O4 C24 C28 C27 -177.1(7) . . . . ?
C25 C24 C28 C27 -60.0(9) . . . . ?
N2 C27 C28 C24 49.9(9) . . . . ?
C32 C27 C28 C24 -73.7(9) . . . . ?
C31 C27 C28 C24 167.5(7) . . . . ?
C37 N3 C33 C38 165.1(7) . . . . ?
S5 N3 C33 C38 -57.8(8) . . . . ?
C37 N3 C33 C34 48.2(9) . . . . ?
S5 N3 C33 C34 -174.7(6) . . . . ?
C37 N3 C33 C39 -75.1(9) . . . . ?
S5 N3 C33 C39 62.0(8) . . . . ?
N3 C33 C34 C35 -53.6(9) . . . . ?
C38 C33 C34 C35 -171.2(8) . . . . ?
C39 C33 C34 C35 71.5(9) . . . . ?
C42 O5 C35 C34 80.7(10) . . . . ?
C42 O5 C35 C36 -163.1(8) . . . . ?
C33 C34 C35 O5 175.0(7) . . . . ?
C33 C34 C35 C36 61.4(10) . . . . ?
O5 C35 C36 C37 -177.1(7) . . . . ?
C34 C35 C36 C37 -60.4(10) . . . . ?
C33 N3 C37 C41 76.0(9) . . . . ?
S5 N3 C37 C41 -60.9(8) . . . . ?
C33 N3 C37 C36 -47.8(9) . . . . ?
S5 N3 C37 C36 175.3(5) . . . . ?
C33 N3 C37 C40 -163.1(7) . . . . ?
S5 N3 C37 C40 60.0(8) . . . . ?
C35 C36 C37 N3 51.8(9) . . . . ?
C35 C36 C37 C41 -74.7(9) . . . . ?
C35 C36 C37 C40 169.3(7) . . . . ?
C35 O5 C42 O6 0.3(15) . . . . ?
C35 O5 C42 C43 177.5(7) . . . . ?
O6 C42 C43 C44 -134.1(12) . . . . ?
O5 C42 C43 C44 48.7(11) . . . . ?
S9 C44 C43 C42 72.2(16) . . . . ?
S6 C44 C43 C42 53.8(9) . . . . ?
S6 C45 C46 C47 174.5(12) . . . . ?
S9 C45 C46 C47 146.6(14) . . . . ?
C45 C46 C47 C48 177.2(13) . . . . ?
C46 C47 C48 C49 151.0(17) . . . . ?
C47 C48 C49 C50 166.4(18) . . . . ?
C48 C49 C50 C51 -176.0(19) . . . . ?
C49 C50 C51 C52 -176.6(17) . . . . ?
C50 C51 C52 S7 -70(2) . . . . ?
C53 S7 C52 C51 104.9(13) . . . . ?
C52 S7 C53 C54 178.2(9) . . . . ?
S7 C53 C54 C55 58.1(14) . . . . ?
C56 O8 C55 O7 5.9(14) . . . . ?
C56 O8 C55 C54 -173.4(8) . . . . ?
C53 C54 C55 O7 -140.7(12) . . . . ?
C53 C54 C55 O8 38.6(14) . . . . ?
C55 O8 C56 C60 -91.8(9) . . . . ?
C55 O8 C56 C57 149.8(8) . . . . ?
O8 C56 C57 C58 179.7(7) . . . . ?
C60 C56 C57 C58 61.1(10) . . . . ?
C59 N4 C58 C61 163.2(8) . . . . ?
S8 N4 C58 C61 -57.2(10) . . . . ?
C59 N4 C58 C57 46.3(11) . . . . ?
S8 N4 C58 C57 -174.1(6) . . . . ?
C59 N4 C58 C62 -76.2(10) . . . . ?
S8 N4 C58 C62 63.4(9) . . . . ?
C56 C57 C58 C61 -169.6(8) . . . . ?
C56 C57 C58 N4 -51.5(10) . . . . ?
C56 C57 C58 C62 72.6(10) . . . . ?
C58 N4 C59 C60 -46.6(10) . . . . ?
S8 N4 C59 C60 174.5(6) . . . . ?
C58 N4 C59 C63 -163.0(8) . . . . ?
S8 N4 C59 C63 58.0(8) . . . . ?
C58 N4 C59 C64 78.3(10) . . . . ?
S8 N4 C59 C64 -60.6(9) . . . . ?
O8 C56 C60 C59 -177.3(7) . . . . ?
C57 C56 C60 C59 -60.8(9) . . . . ?
N4 C59 C60 C56 51.6(9) . . . . ?
C63 C59 C60 C56 168.5(7) . . . . ?
C64 C59 C60 C56 -74.3(9) . . . . ?
