#------------------------------------------------------------------------------
#$Date: 2022-07-06 10:54:09 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/70/1567040.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_1567040
loop_
_publ_author_name
'Jiang, Kun'
'Li, Shi-Jun'
'Liu, Qing-Peng'
'Yu, Ning'
'Li, Yu-Lin'
'Zhou, Yu-Qiang'
'He, Kui-Cheng'
'Lin, Jing'
'Zheng, Ting-Yu'
'Lang, Jian'
'Lan, Yu'
'Wei, Ye'
_publ_section_title
;
 Iminyl radical-triggered relay annulation for the construction of bridged
 aza-tetracycles bearing four contiguous stereogenic centers
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              7283
_journal_page_last               7288
_journal_paper_doi               10.1039/D2SC01548J
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C34 H32 N2 O3 S, C3 H6 O'
_chemical_formula_sum            'C37 H38 N2 O4 S'
_chemical_formula_weight         606.75
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-05
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-12-06 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.38(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.018(5)
_cell_length_b                   20.697(9)
_cell_length_c                   17.164(6)
_cell_measurement_reflns_used    7232
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.448
_cell_measurement_theta_min      2.902
_cell_volume                     3169(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1334
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            101952
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.448
_diffrn_reflns_theta_min         2.902
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       needle
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0387P)²+2.8331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5252
_reflns_number_total             7232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01548j2.cif
_cod_data_source_block           mo_1192_0m_a
_cod_depositor_comments          'Adding full bibliography for 1567040.cif.'
_cod_database_code               1567040
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.972
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16),
 C17(H17), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C31(H31), C32(H32),
  C33(H33), C34(H34)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.61027(6) 0.45370(2) 0.67111(3) 0.02029(12) Uani 1 1 d . . . . .
O1 O 0.72748(15) 0.60083(7) 0.86798(7) 0.0196(3) Uani 1 1 d . . . . .
O2 O 0.67991(16) 0.47538(7) 0.60525(8) 0.0241(3) Uani 1 1 d . . . . .
O3 O 0.67802(18) 0.40145(7) 0.71899(9) 0.0298(4) Uani 1 1 d . . . . .
O4 O 0.45441(18) 0.47029(8) 0.85904(9) 0.0342(4) Uani 1 1 d . . . . .
N1 N 0.58794(19) 0.51805(8) 0.72447(10) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.75193(18) 0.67971(8) 0.77109(9) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.9993(3) 0.81737(11) 0.58420(13) 0.0286(5) Uani 1 1 d . . . . .
H1A H 1.046117 0.849968 0.559508 0.034 Uiso 1 1 calc R U . . .
C2 C 1.0286(2) 0.81079(10) 0.66608(13) 0.0276(5) Uani 1 1 d . . . . .
H2 H 1.096147 0.838367 0.695706 0.033 Uiso 1 1 calc R U . . .
C3 C 0.9564(2) 0.76292(10) 0.70288(12) 0.0226(4) Uani 1 1 d . . . . .
H3 H 0.976024 0.758271 0.757303 0.027 Uiso 1 1 calc R U . . .
C4 C 0.8541(2) 0.72155(10) 0.65841(12) 0.0202(4) Uani 1 1 d . . . . .
C5 C 0.7715(2) 0.67302(9) 0.69867(11) 0.0191(4) Uani 1 1 d . . . . .
C6 C 0.6925(2) 0.61451(9) 0.65864(11) 0.0186(4) Uani 1 1 d . . . . .
H6 H 0.743333 0.596338 0.616897 0.022 Uiso 1 1 calc R U . . .
C7 C 0.6999(2) 0.57055(9) 0.73172(11) 0.0177(4) Uani 1 1 d . . . . .
C8 C 0.4221(2) 0.43224(10) 0.63792(12) 0.0207(4) Uani 1 1 d . . . . .
C9 C 0.3463(2) 0.45961(10) 0.56924(12) 0.0235(4) Uani 1 1 d . . . . .
H9 H 0.394341 0.489010 0.540414 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1985(2) 0.44241(11) 0.54453(13) 0.0287(5) Uani 1 1 d . . . . .
H10 H 0.147564 0.460720 0.498823 0.034 Uiso 1 1 calc R U . . .
C11 C 0.1243(3) 0.39834(11) 0.58654(14) 0.0313(5) Uani 1 1 d . . . . .
C12 C -0.0363(3) 0.37890(13) 0.55868(17) 0.0452(7) Uani 1 1 d . . . . .
H12A H -0.037892 0.340169 0.527799 0.068 Uiso 1 1 calc R U . . .
H12B H -0.086380 0.412929 0.527140 0.068 Uiso 1 1 calc R U . . .
H12C H -0.086624 0.371271 0.603401 0.068 Uiso 1 1 calc R U . . .
C13 C 0.8503(2) 0.54889(9) 0.77525(11) 0.0188(4) Uani 1 1 d . . . . .
C14 C 0.9677(2) 0.51417(10) 0.75235(12) 0.0224(4) Uani 1 1 d . . . . .
H14 H 0.966299 0.502373 0.699966 0.027 Uiso 1 1 calc R U . . .
C15 C 1.0884(2) 0.49711(10) 0.80914(13) 0.0272(5) Uani 1 1 d . . . . .
H15 H 1.168942 0.474372 0.794560 0.033 Uiso 1 1 calc R U . . .
C16 C 1.0881(3) 0.51417(10) 0.88777(13) 0.0281(5) Uani 1 1 d . . . . .
H16 H 1.168362 0.501793 0.925097 0.034 Uiso 1 1 calc R U . . .
C17 C 0.9711(2) 0.54918(10) 0.91192(12) 0.0242(4) Uani 1 1 d . . . . .
H17 H 0.971862 0.560733 0.964341 0.029 Uiso 1 1 calc R U . . .
C18 C 0.8531(2) 0.56607(10) 0.85417(12) 0.0210(4) Uani 1 1 d . . . . .
C19 C 0.6626(2) 0.62355(9) 0.79041(11) 0.0186(4) Uani 1 1 d . . . . .
C20 C 0.4952(2) 0.63730(10) 0.78170(11) 0.0185(4) Uani 1 1 d . . . . .
H20 H 0.446754 0.595420 0.786738 0.022 Uiso 1 1 calc R U . . .
C21 C 0.4441(2) 0.68061(10) 0.84442(11) 0.0205(4) Uani 1 1 d . . . . .
C22 C 0.5265(2) 0.73401(10) 0.87639(11) 0.0228(4) Uani 1 1 d . . . . .
H22 H 0.619886 0.742629 0.861776 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4700(3) 0.77436(11) 0.92989(12) 0.0270(5) Uani 1 1 d . . . . .
H23 H 0.525845 0.809759 0.950646 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3313(3) 0.76224(11) 0.95248(12) 0.0302(5) Uani 1 1 d . . . . .
H24 H 0.293869 0.789407 0.988126 0.036 Uiso 1 1 calc R U . . .
C25 C 0.2488(3) 0.70924(12) 0.92148(12) 0.0297(5) Uani 1 1 d . . . . .
H25 H 0.155389 0.700965 0.936207 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3053(2) 0.66834(11) 0.86834(12) 0.0260(5) Uani 1 1 d . . . . .
H26 H 0.250002 0.632497 0.848615 0.031 Uiso 1 1 calc R U . . .
C27 C 0.4369(2) 0.66187(10) 0.69400(11) 0.0201(4) Uani 1 1 d . . . . .
C28 C 0.4417(2) 0.73643(10) 0.68746(12) 0.0240(5) Uani 1 1 d . . . . .
H28A H 0.404065 0.749207 0.634497 0.036 Uiso 1 1 calc R U . . .
H28B H 0.543224 0.751076 0.700873 0.036 Uiso 1 1 calc R U . . .
H28C H 0.380824 0.755237 0.722956 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2720(2) 0.64116(11) 0.67263(12) 0.0263(5) Uani 1 1 d . . . . .
H29A H 0.212705 0.661893 0.707502 0.039 Uiso 1 1 calc R U . . .
H29B H 0.264460 0.595130 0.677739 0.039 Uiso 1 1 calc R U . . .
H29C H 0.236016 0.653539 0.619322 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5253(2) 0.63054(10) 0.63125(11) 0.0206(4) Uani 1 1 d . . . . .
H30A H 0.474486 0.590929 0.612721 0.025 Uiso 1 1 calc R U . . .
H30B H 0.519496 0.659652 0.586617 0.025 Uiso 1 1 calc R U . . .
C31 C 0.9011(3) 0.77561(11) 0.53963(13) 0.0294(5) Uani 1 1 d . . . . .
H31 H 0.883319 0.779823 0.485119 0.035 Uiso 1 1 calc R U . . .
C32 C 0.8291(2) 0.72743(11) 0.57635(12) 0.0253(5) Uani 1 1 d . . . . .
H32 H 0.764234 0.699060 0.546307 0.030 Uiso 1 1 calc R U . . .
C33 C 0.3512(3) 0.38794(10) 0.68102(13) 0.0286(5) Uani 1 1 d . . . . .
H33 H 0.402310 0.369496 0.726601 0.034 Uiso 1 1 calc R U . . .
C34 C 0.2033(3) 0.37176(12) 0.65493(14) 0.0355(6) Uani 1 1 d . . . . .
H34 H 0.155349 0.342378 0.683811 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6692(3) 0.41317(13) 0.91995(15) 0.0390(6) Uani 1 1 d . . . . .
H35A H 0.687560 0.372524 0.896157 0.059 Uiso 1 1 calc R U . . .
H35B H 0.702015 0.410883 0.975659 0.059 Uiso 1 1 calc R U . . .
H35C H 0.723284 0.446678 0.897560 0.059 Uiso 1 1 calc R U . . .
C36 C 0.5039(2) 0.42793(10) 0.90503(12) 0.0250(5) Uani 1 1 d . . . . .
C37 C 0.4047(3) 0.38639(14) 0.94616(17) 0.0477(7) Uani 1 1 d . . . . .
H37A H 0.407829 0.400997 0.999459 0.072 Uiso 1 1 calc R U . . .
H37B H 0.438615 0.342426 0.946159 0.072 Uiso 1 1 calc R U . . .
H37C H 0.303727 0.389004 0.919345 0.072 Uiso 1 1 calc R U . . .
H1 H 0.561(3) 0.5064(11) 0.7704(14) 0.026(6) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 N1 106.68(9) . . ?
O2 S1 C8 109.45(9) . . ?
O3 S1 O2 118.96(10) . . ?
O3 S1 N1 111.50(9) . . ?
O3 S1 C8 107.64(10) . . ?
N1 S1 C8 101.15(9) . . ?
C18 O1 C19 103.93(14) . . ?
S1 N1 H1 110.1(15) . . ?
C7 N1 S1 120.34(14) . . ?
C7 N1 H1 113.2(15) . . ?
C5 N2 C19 106.71(16) . . ?
C2 C1 H1A 119.8 . . ?
C31 C1 H1A 119.8 . . ?
C31 C1 C2 120.4(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.78(18) . . ?
C32 C4 C3 119.48(19) . . ?
C32 C4 C5 120.73(18) . . ?
N2 C5 C4 121.76(18) . . ?
N2 C5 C6 113.68(17) . . ?
C4 C5 C6 124.40(17) . . ?
C5 C6 H6 113.5 . . ?
C5 C6 C7 98.08(15) . . ?
C5 C6 C30 109.77(16) . . ?
C7 C6 H6 113.5 . . ?
C7 C6 C30 107.32(16) . . ?
C30 C6 H6 113.5 . . ?
N1 C7 C6 114.68(16) . . ?
N1 C7 C13 112.05(16) . . ?
N1 C7 C19 111.29(16) . . ?
C6 C7 C19 97.04(15) . . ?
C13 C7 C6 120.24(17) . . ?
C13 C7 C19 98.71(15) . . ?
C9 C8 S1 120.01(16) . . ?
C33 C8 S1 119.25(16) . . ?
C33 C8 C9 120.7(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(2) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 121.4(2) . . ?
C10 C11 C34 118.0(2) . . ?
C34 C11 C12 120.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C7 132.83(18) . . ?
C14 C13 C18 120.10(18) . . ?
C18 C13 C7 106.88(17) . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.94(19) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.9(2) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 121.5 . . ?
C18 C17 C16 116.96(19) . . ?
C18 C17 H17 121.5 . . ?
O1 C18 C13 113.38(17) . . ?
C17 C18 O1 124.51(18) . . ?
C17 C18 C13 122.11(19) . . ?
O1 C19 N2 107.45(15) . . ?
O1 C19 C7 105.57(15) . . ?
O1 C19 C20 114.34(16) . . ?
N2 C19 C7 103.42(15) . . ?
N2 C19 C20 113.33(16) . . ?
C20 C19 C7 111.87(16) . . ?
C19 C20 H20 105.9 . . ?
C19 C20 C21 116.00(16) . . ?
C19 C20 C27 109.65(15) . . ?
C21 C20 H20 105.9 . . ?
C21 C20 C27 112.68(16) . . ?
C27 C20 H20 105.9 . . ?
C22 C21 C20 122.98(19) . . ?
C26 C21 C20 118.50(19) . . ?
C26 C21 C22 118.44(19) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.7(2) . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C20 112.04(16) . . ?
C28 C27 C30 109.83(16) . . ?
C29 C27 C20 107.97(16) . . ?
C29 C27 C28 107.26(17) . . ?
C29 C27 C30 106.92(16) . . ?
C30 C27 C20 112.53(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6 C30 C27 116.72(16) . . ?
C6 C30 H30A 108.1 . . ?
C6 C30 H30B 108.1 . . ?
C27 C30 H30A 108.1 . . ?
C27 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
C1 C31 H31 120.0 . . ?
C1 C31 C32 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C4 C32 H32 119.9 . . ?
C31 C32 C4 120.1(2) . . ?
C31 C32 H32 119.9 . . ?
C8 C33 H33 120.6 . . ?
C34 C33 C8 118.9(2) . . ?
C34 C33 H33 120.6 . . ?
C11 C34 H34 119.1 . . ?
C33 C34 C11 121.8(2) . . ?
C33 C34 H34 119.1 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
O4 C36 C35 121.0(2) . . ?
O4 C36 C37 122.2(2) . . ?
C37 C36 C35 116.7(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 1.4425(15) . ?
S1 O3 1.4393(15) . ?
S1 N1 1.6452(18) . ?
S1 C8 1.766(2) . ?
O1 C18 1.391(3) . ?
O1 C19 1.452(2) . ?
O4 C36 1.220(3) . ?
N1 C7 1.476(3) . ?
N1 H1 0.89(2) . ?
N2 C5 1.288(3) . ?
N2 C19 1.479(3) . ?
C1 H1A 0.9300 . ?
C1 C2 1.398(3) . ?
C1 C31 1.385(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(3) . ?
C4 C5 1.480(3) . ?
C4 C32 1.399(3) . ?
C5 C6 1.518(3) . ?
C6 H6 0.9800 . ?
C6 C7 1.543(3) . ?
C6 C30 1.549(3) . ?
C7 C13 1.518(3) . ?
C7 C19 1.559(3) . ?
C8 C9 1.394(3) . ?
C8 C33 1.391(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(3) . ?
C11 C12 1.512(3) . ?
C11 C34 1.394(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.383(3) . ?
C13 C18 1.397(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.396(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(3) . ?
C19 C20 1.522(3) . ?
C20 H20 0.9800 . ?
C20 C21 1.523(3) . ?
C20 C27 1.603(3) . ?
C21 C22 1.399(3) . ?
C21 C26 1.396(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.548(3) . ?
C27 C29 1.539(3) . ?
C27 C30 1.571(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31 0.9300 . ?
C31 C32 1.390(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.385(3) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C36 1.506(3) . ?
C36 C37 1.491(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
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
S1 N1 C7 C6 75.8(2) . . . . ?
S1 N1 C7 C13 -65.80(19) . . . . ?
S1 N1 C7 C19 -175.26(13) . . . . ?
S1 C8 C9 C10 -179.59(16) . . . . ?
S1 C8 C33 C34 179.48(17) . . . . ?
O1 C19 C20 C21 51.0(2) . . . . ?
O1 C19 C20 C27 -179.95(15) . . . . ?
O2 S1 N1 C7 -34.86(16) . . . . ?
O2 S1 C8 C9 -25.01(19) . . . . ?
O2 S1 C8 C33 155.00(16) . . . . ?
O3 S1 N1 C7 96.55(16) . . . . ?
O3 S1 C8 C9 -155.63(16) . . . . ?
O3 S1 C8 C33 24.4(2) . . . . ?
N1 S1 C8 C9 87.32(18) . . . . ?
N1 S1 C8 C33 -92.67(18) . . . . ?
N1 C7 C13 C14 79.9(3) . . . . ?
N1 C7 C13 C18 -94.88(19) . . . . ?
N1 C7 C19 O1 84.95(18) . . . . ?
N1 C7 C19 N2 -162.31(15) . . . . ?
N1 C7 C19 C20 -40.0(2) . . . . ?
N2 C5 C6 C7 -30.4(2) . . . . ?
N2 C5 C6 C30 81.3(2) . . . . ?
N2 C19 C20 C21 -72.6(2) . . . . ?
N2 C19 C20 C27 56.4(2) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C31 C32 C4 0.9(3) . . . . ?
C2 C1 C31 C32 1.0(3) . . . . ?
C2 C3 C4 C5 -176.65(19) . . . . ?
C2 C3 C4 C32 2.2(3) . . . . ?
C3 C4 C5 N2 22.6(3) . . . . ?
C3 C4 C5 C6 -162.30(19) . . . . ?
C3 C4 C32 C31 -2.5(3) . . . . ?
C4 C5 C6 C7 154.14(18) . . . . ?
C4 C5 C6 C30 -94.1(2) . . . . ?
C5 N2 C19 O1 137.17(16) . . . . ?
C5 N2 C19 C7 25.80(19) . . . . ?
C5 N2 C19 C20 -95.53(19) . . . . ?
C5 C4 C32 C31 176.4(2) . . . . ?
C5 C6 C7 N1 158.48(16) . . . . ?
C5 C6 C7 C13 -63.3(2) . . . . ?
C5 C6 C7 C19 41.13(17) . . . . ?
C5 C6 C30 C27 -50.0(2) . . . . ?
C6 C7 C13 C14 -59.4(3) . . . . ?
C6 C7 C13 C18 125.87(19) . . . . ?
C6 C7 C19 O1 -155.08(15) . . . . ?
C6 C7 C19 N2 -42.33(17) . . . . ?
C6 C7 C19 C20 79.97(18) . . . . ?
C7 C6 C30 C27 55.6(2) . . . . ?
C7 C13 C14 C15 -174.6(2) . . . . ?
C7 C13 C18 O1 -4.5(2) . . . . ?
C7 C13 C18 C17 175.33(19) . . . . ?
C7 C19 C20 C21 170.95(16) . . . . ?
C7 C19 C20 C27 -60.0(2) . . . . ?
C8 S1 N1 C7 -149.27(15) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C8 C33 C34 C11 0.4(3) . . . . ?
C9 C8 C33 C34 -0.5(3) . . . . ?
C9 C10 C11 C12 -179.0(2) . . . . ?
C9 C10 C11 C34 0.1(3) . . . . ?
C10 C11 C34 C33 -0.2(3) . . . . ?
C12 C11 C34 C33 178.9(2) . . . . ?
C13 C7 C19 O1 -32.91(18) . . . . ?
C13 C7 C19 N2 79.83(17) . . . . ?
C13 C7 C19 C20 -157.87(16) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C14 C13 C18 O1 179.97(17) . . . . ?
C14 C13 C18 C17 -0.2(3) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 O1 179.91(19) . . . . ?
C16 C17 C18 C13 0.2(3) . . . . ?
C18 O1 C19 N2 -78.30(18) . . . . ?
C18 O1 C19 C7 31.58(19) . . . . ?
C18 O1 C19 C20 154.99(16) . . . . ?
C18 C13 C14 C15 -0.4(3) . . . . ?
C19 O1 C18 C13 -17.5(2) . . . . ?
C19 O1 C18 C17 162.8(2) . . . . ?
C19 N2 C5 C4 178.61(17) . . . . ?
C19 N2 C5 C6 3.1(2) . . . . ?
C19 C7 C13 C14 -162.8(2) . . . . ?
C19 C7 C13 C18 22.40(19) . . . . ?
C19 C20 C21 C22 38.2(3) . . . . ?
C19 C20 C21 C26 -144.96(19) . . . . ?
C19 C20 C27 C28 -91.9(2) . . . . ?
C19 C20 C27 C29 150.18(17) . . . . ?
C19 C20 C27 C30 32.4(2) . . . . ?
C20 C21 C22 C23 175.87(18) . . . . ?
C20 C21 C26 C25 -175.50(18) . . . . ?
C20 C27 C30 C6 -32.4(2) . . . . ?
C21 C20 C27 C28 38.9(2) . . . . ?
C21 C20 C27 C29 -79.0(2) . . . . ?
C21 C20 C27 C30 163.25(17) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C21 C26 C25 1.4(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C21 -1.2(3) . . . . ?
C26 C21 C22 C23 -0.9(3) . . . . ?
C27 C20 C21 C22 -89.3(2) . . . . ?
C27 C20 C21 C26 87.5(2) . . . . ?
C28 C27 C30 C6 93.2(2) . . . . ?
C29 C27 C30 C6 -150.76(17) . . . . ?
C30 C6 C7 N1 44.8(2) . . . . ?
C30 C6 C7 C13 -176.98(16) . . . . ?
C30 C6 C7 C19 -72.59(17) . . . . ?
C31 C1 C2 C3 -1.3(3) . . . . ?
C32 C4 C5 N2 -156.2(2) . . . . ?
C32 C4 C5 C6 18.9(3) . . . . ?
C33 C8 C9 C10 0.4(3) . . . . ?
