#------------------------------------------------------------------------------
#$Date: 2020-11-29 04:22:33 +0200 (Sun, 29 Nov 2020) $
#$Revision: 259282 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/14/7241442.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_7241442
loop_
_publ_author_name
'Hikawa, Hidemasa'
'Takahashi, Ayaka'
'Kikkawa, Shoko'
'Suzuki, Ayaka'
'Takahashi, Yoshiki'
'Sato, Naruka'
'Okayasu, Misaki'
'Azumaya, Isao'
_publ_section_title
;
 Homochiral and heterochiral associations observed in crystals of
 ArSO2-(Aib)5-OMe
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01267J
_journal_year                    2020
_chemical_formula_moiety         'C31.5 H49 N5 O8 S'
_chemical_formula_sum            'C31.5 H49 N5 O8 S'
_chemical_formula_weight         657.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-08-11 deposited with the CCDC.	2020-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                95.4904(13)
_cell_angle_beta                 96.5217(13)
_cell_angle_gamma                91.8701(14)
_cell_formula_units_Z            2
_cell_length_a                   8.32010(10)
_cell_length_b                   11.5563(2)
_cell_length_c                   18.7213(3)
_cell_measurement_reflns_used    39779
_cell_measurement_temperature    93
_cell_measurement_theta_max      73.23
_cell_measurement_theta_min      3.80
_cell_volume                     1778.47(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45045
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         3.846
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             706.00
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.244
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0685P)²+1.0591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6151
_reflns_number_total             6388
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0ce01267j2.cif
_cod_data_source_block           ata071_06_Me-TL
_cod_database_code               7241442
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.44035(5) 0.82491(4) 0.71818(2) 0.02940(13) Uani 1 1 d . . . . .
H1 H 0.227(3) 0.916(2) 0.7213(12) 0.035 Uiso 1 1 d . U . . .
O1 O 0.45562(17) 0.70164(11) 0.70321(7) 0.0370(3) Uani 1 1 d . . . . .
O2 O 0.50391(16) 0.88061(12) 0.78787(7) 0.0352(3) Uani 1 1 d . . . . .
O3 O 0.10671(15) 0.56559(10) 0.73711(6) 0.0300(3) Uani 1 1 d . . . . .
O6 O 0.30307(16) 0.45832(10) 0.90239(6) 0.0318(3) Uani 1 1 d . . . . .
O9 O 0.51252(16) 0.24730(11) 0.77188(7) 0.0379(3) Uani 1 1 d . . . . .
O12 O 0.16308(16) 0.06065(11) 0.76865(7) 0.0372(3) Uani 1 1 d . . . . .
O15 O 0.05918(19) -0.04328(12) 0.90950(9) 0.0485(4) Uani 1 1 d . . . . .
O16 O -0.07039(16) 0.11576(12) 0.87930(8) 0.0382(3) Uani 1 1 d . . . . .
N1 N 0.24910(19) 0.84924(13) 0.70243(8) 0.0304(3) Uani 1 1 d . . . . .
N4 N 0.20783(18) 0.71640(13) 0.81759(7) 0.0277(3) Uani 1 1 d . . . . .
H4 H 0.240700 0.790201 0.823084 0.033 Uiso 1 1 calc R U . . .
N7 N 0.43979(17) 0.54866(12) 0.82401(8) 0.0274(3) Uani 1 1 d . . . . .
H7 H 0.451244 0.612937 0.803060 0.033 Uiso 1 1 calc R U . . .
N10 N 0.29176(17) 0.35228(13) 0.74838(8) 0.0274(3) Uani 1 1 d . . . . .
H10 H 0.255609 0.422408 0.744574 0.033 Uiso 1 1 calc R U . . .
N13 N 0.21491(18) 0.21292(13) 0.85345(8) 0.0300(3) Uani 1 1 d . . . . .
H13 H 0.233112 0.288613 0.862680 0.036 Uiso 1 1 calc R U . . .
C2 C 0.1197(2) 0.75559(15) 0.69301(9) 0.0310(4) Uani 1 1 d . . . . .
C3 C 0.1453(2) 0.66954(15) 0.75116(9) 0.0272(4) Uani 1 1 d . . . . .
C5 C 0.2241(2) 0.65095(16) 0.88127(9) 0.0311(4) Uani 1 1 d . . . . .
C6 C 0.3258(2) 0.54345(15) 0.86923(9) 0.0273(4) Uani 1 1 d . . . . .
C8 C 0.5465(2) 0.45294(16) 0.80755(10) 0.0299(4) Uani 1 1 d . . . . .
C9 C 0.4484(2) 0.34152(16) 0.77440(9) 0.0298(4) Uani 1 1 d . . . . .
C11 C 0.1804(2) 0.25139(16) 0.72636(10) 0.0314(4) Uani 1 1 d . . . . .
C12 C 0.1911(2) 0.16606(15) 0.78481(10) 0.0307(4) Uani 1 1 d . . . . .
C14 C 0.2114(2) 0.14117(15) 0.91363(10) 0.0310(4) Uani 1 1 d . . . . .
C15 C 0.0615(2) 0.05869(17) 0.89972(11) 0.0365(4) Uani 1 1 d . . . . .
C16 C -0.0394(2) 0.81488(17) 0.70393(11) 0.0386(4) Uani 1 1 d . . . . .
H16A H -0.060960 0.870061 0.667739 0.046 Uiso 1 1 calc R U . . .
H16B H -0.030426 0.856544 0.752426 0.046 Uiso 1 1 calc R U . . .
H16C H -0.128378 0.755858 0.698587 0.046 Uiso 1 1 calc R U . . .
C17 C 0.1087(3) 0.69025(18) 0.61776(10) 0.0426(5) Uani 1 1 d . . . . .
H17A H 0.212082 0.654946 0.611045 0.051 Uiso 1 1 calc R U . . .
H17B H 0.084358 0.744627 0.581314 0.051 Uiso 1 1 calc R U . . .
H17C H 0.022411 0.629182 0.612575 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0579(3) 0.61378(19) 0.89986(11) 0.0426(5) Uani 1 1 d . . . . .
H18A H 0.004427 0.558141 0.860932 0.051 Uiso 1 1 calc R U . . .
H18B H -0.007816 0.682187 0.905485 0.051 Uiso 1 1 calc R U . . .
H18C H 0.070099 0.577070 0.945120 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3165(3) 0.73238(17) 0.94297(10) 0.0436(5) Uani 1 1 d . . . . .
H19A H 0.252585 0.800442 0.953362 0.052 Uiso 1 1 calc R U . . .
H19B H 0.420693 0.757740 0.928704 0.052 Uiso 1 1 calc R U . . .
H19C H 0.335113 0.690967 0.986260 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6523(2) 0.49002(19) 0.75183(11) 0.0394(5) Uani 1 1 d . . . . .
H20A H 0.583378 0.508009 0.708635 0.047 Uiso 1 1 calc R U . . .
H20B H 0.722273 0.426690 0.738769 0.047 Uiso 1 1 calc R U . . .
H20C H 0.719302 0.559239 0.772193 0.047 Uiso 1 1 calc R U . . .
C21 C 0.6523(2) 0.42676(18) 0.87618(11) 0.0377(4) Uani 1 1 d . . . . .
H21A H 0.717863 0.496677 0.896519 0.045 Uiso 1 1 calc R U . . .
H21B H 0.723723 0.363763 0.864227 0.045 Uiso 1 1 calc R U . . .
H21C H 0.582948 0.403119 0.911661 0.045 Uiso 1 1 calc R U . . .
C22 C 0.2111(3) 0.19047(18) 0.65344(10) 0.0406(5) Uani 1 1 d . . . . .
H22A H 0.135282 0.123067 0.640584 0.049 Uiso 1 1 calc R U . . .
H22B H 0.322423 0.164482 0.656563 0.049 Uiso 1 1 calc R U . . .
H22C H 0.195382 0.244771 0.616378 0.049 Uiso 1 1 calc R U . . .
C23 C 0.0068(2) 0.29423(17) 0.72198(12) 0.0381(4) Uani 1 1 d . . . . .
H23A H -0.008807 0.347374 0.684253 0.046 Uiso 1 1 calc R U . . .
H23B H -0.010731 0.335116 0.768580 0.046 Uiso 1 1 calc R U . . .
H23C H -0.070533 0.227489 0.710316 0.046 Uiso 1 1 calc R U . . .
C24 C 0.1950(3) 0.22322(17) 0.98150(10) 0.0386(4) Uani 1 1 d . . . . .
H24A H 0.184839 0.177459 1.022332 0.046 Uiso 1 1 calc R U . . .
H24B H 0.098524 0.268742 0.973159 0.046 Uiso 1 1 calc R U . . .
H24C H 0.291207 0.275918 0.992391 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3655(2) 0.07338(17) 0.92356(11) 0.0364(4) Uani 1 1 d . . . . .
H25A H 0.373940 0.021750 0.879591 0.044 Uiso 1 1 calc R U . . .
H25B H 0.361544 0.026927 0.964510 0.044 Uiso 1 1 calc R U . . .
H25C H 0.459852 0.127963 0.932942 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5370(2) 0.89518(16) 0.65454(9) 0.0294(4) Uani 1 1 d . . . . .
C27 C 0.5750(2) 0.83226(17) 0.59198(10) 0.0328(4) Uani 1 1 d . . . . .
H27 H 0.546853 0.751457 0.582689 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6546(2) 0.88935(18) 0.54337(10) 0.0364(4) Uani 1 1 d . . . . .
H28 H 0.681370 0.846795 0.500680 0.044 Uiso 1 1 calc R U . . .
C29 C 0.6961(2) 1.00776(18) 0.55600(10) 0.0353(4) Uani 1 1 d . . . . .
C30 C 0.6555(2) 1.06866(17) 0.61903(10) 0.0357(4) Uani 1 1 d . . . . .
H30 H 0.682046 1.149721 0.628053 0.043 Uiso 1 1 calc R U . . .
C31 C 0.5777(2) 1.01358(16) 0.66851(10) 0.0324(4) Uani 1 1 d . . . . .
H31 H 0.552335 1.055912 0.711529 0.039 Uiso 1 1 calc R U . . .
C32 C 0.7830(3) 1.0697(2) 0.50319(12) 0.0453(5) Uani 1 1 d . . . . .
H32A H 0.899897 1.072223 0.518193 0.054 Uiso 1 1 calc R U . . .
H32B H 0.745906 1.149233 0.502239 0.054 Uiso 1 1 calc R U . . .
H32C H 0.759614 1.027914 0.454852 0.054 Uiso 1 1 calc R U . . .
C33 C -0.2208(3) 0.0465(2) 0.86463(14) 0.0493(5) Uani 1 1 d . . . . .
H33A H -0.307559 0.094798 0.845987 0.059 Uiso 1 1 calc R U . . .
H33B H -0.247883 0.016965 0.909325 0.059 Uiso 1 1 calc R U . . .
H33C H -0.208707 -0.019006 0.828644 0.059 Uiso 1 1 calc R U . . .
C35 C 0.3662(7) 0.5364(4) 0.4671(3) 0.1171(17) Uani 1 1 d . . . . .
H35 H 0.268684 0.562009 0.443385 0.140 Uiso 0.5 1 d R U P . .
C36 C 0.5155(9) 0.5755(5) 0.4508(4) 0.140(3) Uani 1 1 d . . . . .
H36 H 0.519136 0.629734 0.415872 0.167 Uiso 1 1 calc R U . . .
C37 C 0.6491(10) 0.5410(5) 0.4811(4) 0.149(3) Uani 1 1 d . . . . .
H37 H 0.751421 0.566550 0.469066 0.178 Uiso 1 1 calc R U . . .
C38 C 0.2404(9) 0.5682(6) 0.4380(3) 0.0702(16) Uani 0.5 1 d . . P . .
H38A H 0.204931 0.515534 0.394471 0.105 Uiso 0.5 1 calc R U P . .
H38B H 0.256698 0.647300 0.424674 0.105 Uiso 0.5 1 calc R U P . .
H38C H 0.157681 0.567394 0.471293 0.105 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
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 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
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
O2 S1 O1 119.03(8) . . ?
O2 S1 N1 109.57(8) . . ?
O1 S1 N1 106.79(8) . . ?
O2 S1 C26 106.44(9) . . ?
O1 S1 C26 108.09(8) . . ?
N1 S1 C26 106.27(8) . . ?
C15 O16 C33 116.01(16) . . ?
C2 N1 S1 123.20(12) . . ?
C2 N1 H1 118.1(15) . . ?
S1 N1 H1 111.7(15) . . ?
C3 N4 C5 123.52(15) . . ?
C3 N4 H4 118.2 . . ?
C5 N4 H4 118.2 . . ?
C6 N7 C8 123.74(15) . . ?
C6 N7 H7 118.1 . . ?
C8 N7 H7 118.1 . . ?
C9 N10 C11 122.26(15) . . ?
C9 N10 H10 118.9 . . ?
C11 N10 H10 118.9 . . ?
C12 N13 C14 121.47(15) . . ?
C12 N13 H13 119.3 . . ?
C14 N13 H13 119.3 . . ?
N1 C2 C17 110.76(16) . . ?
N1 C2 C16 106.72(15) . . ?
C17 C2 C16 110.40(16) . . ?
N1 C2 C3 112.04(14) . . ?
C17 C2 C3 110.10(15) . . ?
C16 C2 C3 106.68(15) . . ?
O3 C3 N4 122.96(16) . . ?
O3 C3 C2 121.21(15) . . ?
N4 C3 C2 115.81(15) . . ?
N4 C5 C18 110.36(15) . . ?
N4 C5 C19 106.47(15) . . ?
C18 C5 C19 111.21(17) . . ?
N4 C5 C6 111.43(14) . . ?
C18 C5 C6 109.87(16) . . ?
C19 C5 C6 107.42(15) . . ?
O6 C6 N7 122.96(16) . . ?
O6 C6 C5 119.31(16) . . ?
N7 C6 C5 117.70(15) . . ?
N7 C8 C20 107.84(14) . . ?
N7 C8 C21 110.45(15) . . ?
C20 C8 C21 110.21(15) . . ?
N7 C8 C9 111.41(14) . . ?
C20 C8 C9 107.69(16) . . ?
C21 C8 C9 109.18(15) . . ?
O9 C9 N10 122.19(17) . . ?
O9 C9 C8 120.20(16) . . ?
N10 C9 C8 117.61(15) . . ?
N10 C11 C22 111.64(16) . . ?
N10 C11 C23 107.84(14) . . ?
C22 C11 C23 110.06(15) . . ?
N10 C11 C12 110.61(14) . . ?
C22 C11 C12 110.94(15) . . ?
C23 C11 C12 105.54(16) . . ?
O12 C12 N13 122.08(17) . . ?
O12 C12 C11 120.92(16) . . ?
N13 C12 C11 116.62(15) . . ?
N13 C14 C15 109.32(15) . . ?
N13 C14 C25 110.73(15) . . ?
C15 C14 C25 110.88(15) . . ?
N13 C14 C24 107.29(14) . . ?
C15 C14 C24 107.79(16) . . ?
C25 C14 C24 110.72(16) . . ?
O15 C15 O16 123.86(19) . . ?
O15 C15 C14 125.15(18) . . ?
O16 C15 C14 110.87(16) . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 H18A 109.5 . . ?
C5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C21 H21A 109.5 . . ?
C8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C22 H22A 109.5 . . ?
C11 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C11 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C23 H23A 109.5 . . ?
C11 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C11 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 H25A 109.5 . . ?
C14 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C14 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 120.86(17) . . ?
C27 C26 S1 120.15(15) . . ?
C31 C26 S1 118.98(13) . . ?
C28 C27 C26 118.99(18) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 121.23(17) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 118.45(18) . . ?
C28 C29 C32 121.20(18) . . ?
C30 C29 C32 120.35(19) . . ?
C31 C30 C29 121.38(18) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C26 119.09(17) . . ?
C30 C31 H31 120.5 . . ?
C26 C31 H31 120.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O16 C33 H33A 109.5 . . ?
O16 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O16 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C38 C35 C36 122.2(8) . . ?
C38 C35 C37 115.5(7) . 2_666 ?
C36 C35 C37 122.3(6) . 2_666 ?
C38 C35 H35 1.3 . . ?
C36 C35 H35 120.9 . . ?
C37 C35 H35 116.8 2_666 . ?
C37 C36 C35 122.3(8) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C36 C37 C35 115.4(7) . 2_666 ?
C36 C37 H37 122.3 . . ?
C35 C37 H37 122.3 2_666 . ?
C35 C38 H35 4.9 . . ?
C35 C38 H38A 109.5 . . ?
H35 C38 H38A 108.0 . . ?
C35 C38 H38B 109.5 . . ?
H35 C38 H38B 106.1 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H35 C38 H38C 114.2 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 O2 1.4341(13) . ?
S1 O1 1.4379(13) . ?
S1 N1 1.6237(16) . ?
S1 C26 1.7568(19) . ?
O3 C3 1.229(2) . ?
O6 C6 1.233(2) . ?
O9 C9 1.227(2) . ?
O12 C12 1.235(2) . ?
O15 C15 1.210(2) . ?
O16 C15 1.336(2) . ?
O16 C33 1.448(3) . ?
N1 C2 1.485(2) . ?
N1 H1 0.85(2) . ?
N4 C3 1.348(2) . ?
N4 C5 1.468(2) . ?
N4 H4 0.8800 . ?
N7 C6 1.344(2) . ?
N7 C8 1.473(2) . ?
N7 H7 0.8800 . ?
N10 C9 1.352(2) . ?
N10 C11 1.462(2) . ?
N10 H10 0.8800 . ?
N13 C12 1.336(2) . ?
N13 C14 1.464(2) . ?
N13 H13 0.8800 . ?
C2 C17 1.525(2) . ?
C2 C16 1.536(3) . ?
C2 C3 1.545(2) . ?
C5 C18 1.522(3) . ?
C5 C19 1.534(3) . ?
C5 C6 1.539(2) . ?
C8 C20 1.522(3) . ?
C8 C21 1.534(2) . ?
C8 C9 1.541(3) . ?
C11 C22 1.527(2) . ?
C11 C23 1.538(2) . ?
C11 C12 1.539(3) . ?
C14 C15 1.527(3) . ?
C14 C25 1.527(2) . ?
C14 C24 1.533(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.391(2) . ?
C26 C31 1.392(3) . ?
C27 C28 1.388(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(3) . ?
C29 C32 1.509(3) . ?
C30 C31 1.380(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 C38 1.209(8) . ?
C35 C36 1.385(7) . ?
C35 C37 1.394(8) 2_666 ?
C35 H35 0.9500 . ?
C36 C37 1.282(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H35 0.2598 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 O2 0.88 2.58 3.192(2) 127.8 . yes
N7 H7 O1 0.88 2.22 3.0125(19) 149.8 . yes
N10 H10 O3 0.88 2.10 2.9605(18) 163.9 . yes
N13 H13 O6 0.88 2.07 2.9384(19) 168.8 . yes
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
O2 S1 N1 C2 -116.46(14) . . . . ?
O1 S1 N1 C2 13.71(16) . . . . ?
C26 S1 N1 C2 128.92(14) . . . . ?
S1 N1 C2 C17 -77.77(18) . . . . ?
S1 N1 C2 C16 162.02(13) . . . . ?
S1 N1 C2 C3 45.6(2) . . . . ?
C5 N4 C3 O3 -5.2(3) . . . . ?
C5 N4 C3 C2 173.10(15) . . . . ?
N1 C2 C3 O3 -145.86(16) . . . . ?
C17 C2 C3 O3 -22.1(2) . . . . ?
C16 C2 C3 O3 97.70(19) . . . . ?
N1 C2 C3 N4 35.8(2) . . . . ?
C17 C2 C3 N4 159.52(17) . . . . ?
C16 C2 C3 N4 -80.66(19) . . . . ?
C3 N4 C5 C18 -65.2(2) . . . . ?
C3 N4 C5 C19 174.04(16) . . . . ?
C3 N4 C5 C6 57.2(2) . . . . ?
C8 N7 C6 O6 1.7(3) . . . . ?
C8 N7 C6 C5 179.73(15) . . . . ?
N4 C5 C6 O6 -152.91(16) . . . . ?
C18 C5 C6 O6 -30.3(2) . . . . ?
C19 C5 C6 O6 90.8(2) . . . . ?
N4 C5 C6 N7 29.0(2) . . . . ?
C18 C5 C6 N7 151.63(16) . . . . ?
C19 C5 C6 N7 -87.26(19) . . . . ?
C6 N7 C8 C20 177.32(16) . . . . ?
C6 N7 C8 C21 -62.2(2) . . . . ?
C6 N7 C8 C9 59.3(2) . . . . ?
C11 N10 C9 O9 10.3(3) . . . . ?
C11 N10 C9 C8 -170.08(15) . . . . ?
N7 C8 C9 O9 -164.05(16) . . . . ?
C20 C8 C9 O9 77.9(2) . . . . ?
C21 C8 C9 O9 -41.8(2) . . . . ?
N7 C8 C9 N10 16.3(2) . . . . ?
C20 C8 C9 N10 -101.76(18) . . . . ?
C21 C8 C9 N10 138.57(17) . . . . ?
C9 N10 C11 C22 -75.8(2) . . . . ?
C9 N10 C11 C23 163.17(16) . . . . ?
C9 N10 C11 C12 48.2(2) . . . . ?
C14 N13 C12 O12 0.9(3) . . . . ?
C14 N13 C12 C11 173.96(15) . . . . ?
N10 C11 C12 O12 -150.67(16) . . . . ?
C22 C11 C12 O12 -26.2(2) . . . . ?
C23 C11 C12 O12 92.96(19) . . . . ?
N10 C11 C12 N13 36.2(2) . . . . ?
C22 C11 C12 N13 160.63(16) . . . . ?
C23 C11 C12 N13 -80.19(19) . . . . ?
C12 N13 C14 C15 -47.8(2) . . . . ?
C12 N13 C14 C25 74.7(2) . . . . ?
C12 N13 C14 C24 -164.41(17) . . . . ?
C33 O16 C15 O15 -3.7(3) . . . . ?
C33 O16 C15 C14 -179.89(17) . . . . ?
N13 C14 C15 O15 136.4(2) . . . . ?
C25 C14 C15 O15 14.1(3) . . . . ?
C24 C14 C15 O15 -107.3(2) . . . . ?
N13 C14 C15 O16 -47.4(2) . . . . ?
C25 C14 C15 O16 -169.76(16) . . . . ?
C24 C14 C15 O16 68.9(2) . . . . ?
O2 S1 C26 C27 144.83(15) . . . . ?
O1 S1 C26 C27 15.89(17) . . . . ?
N1 S1 C26 C27 -98.43(15) . . . . ?
O2 S1 C26 C31 -33.80(16) . . . . ?
O1 S1 C26 C31 -162.74(14) . . . . ?
N1 S1 C26 C31 82.94(16) . . . . ?
C31 C26 C27 C28 0.0(3) . . . . ?
S1 C26 C27 C28 -178.56(14) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
C27 C28 C29 C32 179.86(17) . . . . ?
C28 C29 C30 C31 0.7(3) . . . . ?
C32 C29 C30 C31 -179.23(17) . . . . ?
C29 C30 C31 C26 -0.9(3) . . . . ?
C27 C26 C31 C30 0.6(3) . . . . ?
S1 C26 C31 C30 179.19(14) . . . . ?
C38 C35 C36 C37 -179.3(6) . . . . ?
C37 C35 C36 C37 1.5(9) 2_666 . . . ?
C35 C36 C37 C35 -1.4(8) . . . 2_666 ?
