#------------------------------------------------------------------------------
#$Date: 2020-07-30 02:21:48 +0300 (Thu, 30 Jul 2020) $
#$Revision: 254658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558691.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_1558691
loop_
_publ_author_name
'Walia, Manish'
'Teijaro, Christiana N.'
'Gardner, Alex'
'Tran, Thi'
'Kang, Jinfeng'
'Zhao, Senzhi'
'O’Connor, Sarah E.'
'Courdavault, Vincent'
'Andrade, Rodrigo B.'
_publ_section_title
;
 Synthesis of (−)-Melodinine K: A Case Study of Efficiency in
 Natural Product Synthesis
;
_journal_name_full               'Journal of Natural Products'
_journal_paper_doi               10.1021/acs.jnatprod.0c00310
_journal_year                    2020
_chemical_formula_moiety         'C30 H38 N2 O4 S2'
_chemical_formula_sum            'C30 H38 N2 O4 S2'
_chemical_formula_weight         554.74
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.499(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5202(18)
_cell_length_b                   14.868(3)
_cell_length_c                   10.981(2)
_cell_measurement_reflns_used    4005
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.812
_cell_measurement_theta_min      2.333
_cell_volume                     1425.4(5)
_computing_cell_refinement       'SAINT (Bruker-AXS)'
_computing_data_collection       'COSMO (Bruker-AXS)'
_computing_data_reduction        'SADABS (Bruker-AXS)'
_computing_molecular_graphics    XP
_computing_publication_material  'APEX2 Report Generator (Bruker-AXS)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Kappa APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9972
_diffrn_reflns_point_group_measured_fraction_full 0.807
_diffrn_reflns_point_group_measured_fraction_max 0.757
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.051
_diffrn_reflns_theta_min         2.022
_diffrn_source                   'fine-focused sealed tube'
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
9995 Corrected reflections written to file mo_3095_0m.hkl
 Estimated minimum and maximum transmission:  0.6007  0.7456
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.2000
 Lambda/2 correction factor = 0.00150
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_description       bar
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 1340 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5240
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0354P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.492
_reflns_Friedel_fraction_full    0.607
_reflns_Friedel_fraction_max     0.519
_reflns_number_gt                4471
_reflns_number_total             5240
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np0c00310_si_002.cif
_cod_data_source_block           mo_3095_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not determined' was
changed to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1558691
_shelx_shelxl_version_number     2014/7
_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_min   0.949
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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 0.07484(7) 0.52611(5) 0.33157(7) 0.01995(16) Uani 1 1 d . . . . .
S2 S 0.65602(8) 0.60054(5) 0.68085(7) 0.02124(17) Uani 1 1 d . . . . .
O1 O 0.0247(2) 0.55149(15) 0.19597(19) 0.0278(5) Uani 1 1 d . . . . .
O2 O -0.0133(2) 0.46306(15) 0.3699(2) 0.0253(5) Uani 1 1 d . . . . .
O4 O 0.4287(2) 0.54933(15) 0.01794(18) 0.0241(5) Uani 1 1 d . . . . .
O3 O 0.7142(3) 0.64257(15) 0.5873(2) 0.0312(5) Uani 1 1 d . . . . .
N1 N 0.2500(3) 0.48359(17) 0.3764(2) 0.0173(5) Uani 1 1 d . . . . .
N2 N 0.7271(3) 0.49529(16) 0.7193(2) 0.0185(5) Uani 1 1 d . . . . .
C4 C 0.3496(3) 0.49466(19) 0.3092(3) 0.0170(6) Uani 1 1 d . . . . .
C1 C 0.3412(3) 0.4581(2) 0.5099(3) 0.0172(6) Uani 1 1 d . . . . .
C3 C 0.4967(3) 0.47084(19) 0.3991(3) 0.0164(6) Uani 1 1 d . . . . .
C6 C 0.4398(3) 0.5222(2) 0.1414(2) 0.0178(6) Uani 1 1 d . . . . .
C2 C 0.4889(3) 0.44896(19) 0.5245(3) 0.0164(6) Uani 1 1 d . . . . .
C7 C 0.5875(3) 0.4968(2) 0.2280(3) 0.0196(6) Uani 1 1 d . . . . .
H7 H 0.6682 0.4970 0.1978 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3173(3) 0.5211(2) 0.1788(3) 0.0180(6) Uani 1 1 d . . . . .
H5 H 0.2169 0.5374 0.1192 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6170(3) 0.4717(2) 0.3555(3) 0.0177(6) Uani 1 1 d . . . . .
H8 H 0.7176 0.4551 0.4141 0.021 Uiso 1 1 calc R U . . .
C16 C 0.6727(3) 0.3558(2) 0.8778(3) 0.0223(6) Uani 1 1 d . . . . .
H16 H 0.7648 0.3310 0.8780 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5472(3) 0.3732(2) 0.7428(3) 0.0183(6) Uani 1 1 d . . . . .
C27 C 0.2610(4) 0.7459(2) 0.5502(3) 0.0281(7) Uani 1 1 d . . . . .
H27 H 0.3526 0.7801 0.5755 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2818(3) 0.4405(2) 0.6138(3) 0.0207(6) Uani 1 1 d . . . . .
H13A H 0.2203 0.3846 0.5928 0.025 Uiso 1 1 calc R U . . .
H13B H 0.2151 0.4908 0.6169 0.025 Uiso 1 1 calc R U . . .
C30 C -0.0083(4) 0.6461(2) 0.4782(3) 0.0248(7) Uani 1 1 d . . . . .
H30 H -0.0993 0.6115 0.4543 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2392(3) 0.6712(2) 0.4687(3) 0.0232(7) Uani 1 1 d . . . . .
H26 H 0.3152 0.6539 0.4376 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2893(3) 0.5910(2) -0.0671(3) 0.0263(7) Uani 1 1 d . . . . .
H9A H 0.2994 0.6127 -0.1475 0.039 Uiso 1 1 calc R U . . .
H9B H 0.2668 0.6417 -0.0208 0.039 Uiso 1 1 calc R U . . .
H9C H 0.2057 0.5471 -0.0916 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4173(3) 0.4311(2) 0.7486(3) 0.0190(6) Uani 1 1 d . . . . .
H12A H 0.4578 0.4917 0.7815 0.023 Uiso 1 1 calc R U . . .
H12B H 0.3804 0.4042 0.8129 0.023 Uiso 1 1 calc R U . . .
C25 C 0.1046(3) 0.62217(19) 0.4334(3) 0.0198(6) Uani 1 1 d . . . . .
C21 C 0.7529(3) 0.6633(2) 0.8398(3) 0.0228(6) Uani 1 1 d . . . . .
C18 C 0.8799(3) 0.4811(2) 0.7142(3) 0.0221(6) Uani 1 1 d . . . . .
H18A H 0.9335 0.5395 0.7264 0.027 Uiso 1 1 calc R U . . .
H18B H 0.8651 0.4576 0.6255 0.027 Uiso 1 1 calc R U . . .
C28 C 0.1482(4) 0.7708(2) 0.5948(3) 0.0308(8) Uani 1 1 d . . . . .
H28 H 0.1634 0.8219 0.6506 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4875(3) 0.2793(2) 0.6811(3) 0.0219(6) Uani 1 1 d . . . . .
H14A H 0.4224 0.2873 0.5855 0.026 Uiso 1 1 calc R U . . .
H14B H 0.5763 0.2419 0.6878 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6706(4) 0.3708(2) 0.9947(3) 0.0347(8) Uani 1 1 d . . . . .
H17A H 0.5819 0.3956 1.0012 0.042 Uiso 1 1 calc R U . . .
H17B H 0.7579 0.3568 1.0730 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6152(3) 0.4202(2) 0.6517(3) 0.0177(6) Uani 1 1 d . . . . .
H10 H 0.6748 0.3732 0.6276 0.021 Uiso 1 1 calc R U . . .
C29 C 0.0147(4) 0.7214(2) 0.5583(3) 0.0300(8) Uani 1 1 d . . . . .
H29 H -0.0619 0.7392 0.5884 0.036 Uiso 1 1 calc R U . . .
C19 C 0.9779(3) 0.4164(2) 0.8189(3) 0.0266(7) Uani 1 1 d . . . . .
H19 H 0.9972 0.4287 0.9091 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3961(4) 0.2287(2) 0.7450(3) 0.0285(7) Uani 1 1 d . . . . .
H15A H 0.3673 0.1695 0.7033 0.043 Uiso 1 1 calc R U . . .
H15B H 0.3034 0.2628 0.7330 0.043 Uiso 1 1 calc R U . . .
H15C H 0.4585 0.2212 0.8401 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6992(4) 0.6235(2) 0.9402(3) 0.0337(8) Uani 1 1 d . . . . .
H24A H 0.5871 0.6254 0.9051 0.051 Uiso 1 1 calc R U . . .
H24B H 0.7419 0.6582 1.0228 0.051 Uiso 1 1 calc R U . . .
H24C H 0.7338 0.5609 0.9580 0.051 Uiso 1 1 calc R U . . .
C23 C 0.9271(3) 0.6624(2) 0.8910(3) 0.0302(8) Uani 1 1 d . . . . .
H23A H 0.9653 0.6022 0.9242 0.045 Uiso 1 1 calc R U . . .
H23B H 0.9700 0.7062 0.9631 0.045 Uiso 1 1 calc R U . . .
H23C H 0.9580 0.6782 0.8186 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6935(4) 0.7585(2) 0.8025(4) 0.0427(10) Uani 1 1 d . . . . .
H22A H 0.7204 0.7801 0.7302 0.064 Uiso 1 1 calc R U . . .
H22B H 0.7399 0.7980 0.8798 0.064 Uiso 1 1 calc R U . . .
H22C H 0.5819 0.7590 0.7734 0.064 Uiso 1 1 calc R U . . .
C20 C 1.0377(4) 0.3441(3) 0.7912(4) 0.0340(8) Uani 1 1 d . . . . .
H20A H 1.0199 0.3306 0.7017 0.041 Uiso 1 1 calc R U . . .
H20B H 1.0990 0.3051 0.8606 0.041 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 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
O1 S1 O2 119.44(13) . . ?
O1 S1 N1 106.80(12) . . ?
O2 S1 N1 107.49(13) . . ?
O1 S1 C25 110.52(14) . . ?
O2 S1 C25 108.00(13) . . ?
N1 S1 C25 103.37(13) . . ?
O3 S2 N2 109.84(13) . . ?
O3 S2 C21 104.76(13) . . ?
N2 S2 C21 103.29(13) . . ?
C6 O4 C9 117.3(2) . . ?
C4 N1 C1 107.8(2) . . ?
C4 N1 S1 126.73(19) . . ?
C1 N1 S1 122.22(18) . . ?
C18 N2 C10 112.5(2) . . ?
C18 N2 S2 114.9(2) . . ?
C10 N2 S2 115.21(18) . . ?
C5 C4 C3 122.9(2) . . ?
C5 C4 N1 130.1(2) . . ?
C3 C4 N1 106.9(2) . . ?
C2 C1 N1 109.0(2) . . ?
C2 C1 C13 125.9(3) . . ?
N1 C1 C13 125.1(2) . . ?
C4 C3 C8 118.6(2) . . ?
C4 C3 C2 108.1(2) . . ?
C8 C3 C2 133.2(3) . . ?
O4 C6 C5 123.6(2) . . ?
O4 C6 C7 114.2(2) . . ?
C5 C6 C7 122.2(2) . . ?
C1 C2 C3 108.1(2) . . ?
C1 C2 C10 123.2(3) . . ?
C3 C2 C10 128.7(2) . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C6 C5 C4 116.2(2) . . ?
C6 C5 H5 121.9 . . ?
C4 C5 H5 121.9 . . ?
C7 C8 C3 119.3(3) . . ?
C7 C8 H8 120.3 . . ?
C3 C8 H8 120.3 . . ?
C17 C16 C11 128.1(3) . . ?
C17 C16 H16 115.9 . . ?
C11 C16 H16 115.9 . . ?
C16 C11 C12 113.1(2) . . ?
C16 C11 C14 106.4(2) . . ?
C12 C11 C14 111.3(2) . . ?
C16 C11 C10 109.7(2) . . ?
C12 C11 C10 108.9(2) . . ?
C14 C11 C10 107.2(2) . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C1 C13 C12 109.0(2) . . ?
C1 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
C1 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C29 C30 C25 118.8(3) . . ?
C29 C30 H30 120.6 . . ?
C25 C30 H30 120.6 . . ?
C25 C26 C27 118.9(3) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C12 C13 113.2(2) . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C26 C25 C30 121.5(3) . . ?
C26 C25 S1 119.9(2) . . ?
C30 C25 S1 118.6(2) . . ?
C24 C21 C22 111.4(3) . . ?
C24 C21 C23 111.3(3) . . ?
C22 C21 C23 109.9(3) . . ?
C24 C21 S2 107.6(2) . . ?
C22 C21 S2 102.8(2) . . ?
C23 C21 S2 113.6(2) . . ?
N2 C18 C19 112.3(2) . . ?
N2 C18 H18A 109.2 . . ?
C19 C18 H18A 109.1 . . ?
N2 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C15 C14 C11 114.8(2) . . ?
C15 C14 H14A 108.6 . . ?
C11 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C11 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C16 C17 H17A 120.0 . . ?
C16 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C2 C10 N2 113.1(2) . . ?
C2 C10 C11 110.0(2) . . ?
N2 C10 C11 114.1(2) . . ?
C2 C10 H10 106.4 . . ?
N2 C10 H10 106.4 . . ?
C11 C10 H10 106.4 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C20 C19 C18 122.9(3) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
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 O1 1.422(2) . ?
S1 O2 1.429(2) . ?
S1 N1 1.664(2) . ?
S1 C25 1.765(3) . ?
S2 O3 1.485(2) . ?
S2 N2 1.690(3) . ?
S2 C21 1.867(3) . ?
O4 C6 1.377(3) . ?
O4 C9 1.424(3) . ?
N1 C4 1.424(3) . ?
N1 C1 1.425(3) . ?
N2 C18 1.492(4) . ?
N2 C10 1.517(4) . ?
C4 C5 1.395(4) . ?
C4 C3 1.400(4) . ?
C1 C2 1.357(4) . ?
C1 C13 1.484(4) . ?
C3 C8 1.406(4) . ?
C3 C2 1.446(4) . ?
C6 C5 1.383(4) . ?
C6 C7 1.399(4) . ?
C2 C10 1.497(4) . ?
C7 C8 1.365(4) . ?
C7 H7 0.9500 . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C16 C17 1.311(4) . ?
C16 C11 1.510(4) . ?
C16 H16 0.9500 . ?
C11 C12 1.529(4) . ?
C11 C14 1.557(4) . ?
C11 C10 1.557(4) . ?
C27 C26 1.389(5) . ?
C27 C28 1.396(4) . ?
C27 H27 0.9500 . ?
C13 C12 1.533(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C30 C29 1.386(5) . ?
C30 C25 1.396(4) . ?
C30 H30 0.9500 . ?
C26 C25 1.388(4) . ?
C26 H26 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C21 C24 1.509(4) . ?
C21 C22 1.519(5) . ?
C21 C23 1.524(4) . ?
C18 C19 1.503(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C14 C15 1.517(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C17 H17A 0.9500 . ?
C17 H17B 0.9500 . ?
C10 H10 1.0000 . ?
C29 H29 0.9500 . ?
C19 C20 1.308(5) . ?
C19 H19 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
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
O1 S1 N1 C4 17.4(3) . . . . ?
O2 S1 N1 C4 146.7(2) . . . . ?
C25 S1 N1 C4 -99.2(3) . . . . ?
O1 S1 N1 C1 174.5(2) . . . . ?
O2 S1 N1 C1 -56.2(3) . . . . ?
C25 S1 N1 C1 57.9(3) . . . . ?
O3 S2 N2 C18 28.9(2) . . . . ?
C21 S2 N2 C18 -82.4(2) . . . . ?
O3 S2 N2 C10 -104.3(2) . . . . ?
C21 S2 N2 C10 144.4(2) . . . . ?
C1 N1 C4 C5 -178.3(3) . . . . ?
S1 N1 C4 C5 -18.5(5) . . . . ?
C1 N1 C4 C3 3.4(3) . . . . ?
S1 N1 C4 C3 163.2(2) . . . . ?
C4 N1 C1 C2 -3.0(3) . . . . ?
S1 N1 C1 C2 -163.9(2) . . . . ?
C4 N1 C1 C13 179.5(3) . . . . ?
S1 N1 C1 C13 18.7(4) . . . . ?
C5 C4 C3 C8 -1.4(5) . . . . ?
N1 C4 C3 C8 177.1(3) . . . . ?
C5 C4 C3 C2 178.9(3) . . . . ?
N1 C4 C3 C2 -2.6(3) . . . . ?
C9 O4 C6 C5 9.9(4) . . . . ?
C9 O4 C6 C7 -169.2(3) . . . . ?
N1 C1 C2 C3 1.4(3) . . . . ?
C13 C1 C2 C3 178.8(3) . . . . ?
N1 C1 C2 C10 -178.3(3) . . . . ?
C13 C1 C2 C10 -0.8(5) . . . . ?
C4 C3 C2 C1 0.8(3) . . . . ?
C8 C3 C2 C1 -178.8(3) . . . . ?
C4 C3 C2 C10 -179.6(3) . . . . ?
C8 C3 C2 C10 0.8(6) . . . . ?
O4 C6 C7 C8 177.4(3) . . . . ?
C5 C6 C7 C8 -1.7(5) . . . . ?
O4 C6 C5 C4 -177.9(3) . . . . ?
C7 C6 C5 C4 1.2(5) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
N1 C4 C5 C6 -177.7(3) . . . . ?
C6 C7 C8 C3 0.6(4) . . . . ?
C4 C3 C8 C7 0.8(4) . . . . ?
C2 C3 C8 C7 -179.5(3) . . . . ?
C17 C16 C11 C12 12.4(5) . . . . ?
C17 C16 C11 C14 -110.0(4) . . . . ?
C17 C16 C11 C10 134.3(4) . . . . ?
C2 C1 C13 C12 12.7(4) . . . . ?
N1 C1 C13 C12 -170.3(3) . . . . ?
C28 C27 C26 C25 -0.2(4) . . . . ?
C16 C11 C12 C13 -173.9(2) . . . . ?
C14 C11 C12 C13 -54.1(3) . . . . ?
C10 C11 C12 C13 63.9(3) . . . . ?
C1 C13 C12 C11 -44.1(3) . . . . ?
C27 C26 C25 C30 -0.2(4) . . . . ?
C27 C26 C25 S1 -179.2(2) . . . . ?
C29 C30 C25 C26 0.9(4) . . . . ?
C29 C30 C25 S1 179.9(2) . . . . ?
O1 S1 C25 C26 -80.4(3) . . . . ?
O2 S1 C25 C26 147.2(2) . . . . ?
N1 S1 C25 C26 33.5(3) . . . . ?
O1 S1 C25 C30 100.5(2) . . . . ?
O2 S1 C25 C30 -31.8(3) . . . . ?
N1 S1 C25 C30 -145.5(2) . . . . ?
O3 S2 C21 C24 -179.7(2) . . . . ?
N2 S2 C21 C24 -64.7(2) . . . . ?
O3 S2 C21 C22 62.6(2) . . . . ?
N2 S2 C21 C22 177.6(2) . . . . ?
O3 S2 C21 C23 -56.1(3) . . . . ?
N2 S2 C21 C23 58.9(3) . . . . ?
C10 N2 C18 C19 -80.5(3) . . . . ?
S2 N2 C18 C19 145.0(2) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C16 C11 C14 C15 71.1(3) . . . . ?
C12 C11 C14 C15 -52.5(3) . . . . ?
C10 C11 C14 C15 -171.5(2) . . . . ?
C1 C2 C10 N2 -109.9(3) . . . . ?
C3 C2 C10 N2 70.6(4) . . . . ?
C1 C2 C10 C11 18.9(4) . . . . ?
C3 C2 C10 C11 -160.6(3) . . . . ?
C18 N2 C10 C2 -109.8(3) . . . . ?
S2 N2 C10 C2 24.5(3) . . . . ?
C18 N2 C10 C11 123.5(2) . . . . ?
S2 N2 C10 C11 -102.2(2) . . . . ?
C16 C11 C10 C2 -172.3(2) . . . . ?
C12 C11 C10 C2 -48.0(3) . . . . ?
C14 C11 C10 C2 72.5(3) . . . . ?
C16 C11 C10 N2 -44.0(3) . . . . ?
C12 C11 C10 N2 80.3(3) . . . . ?
C14 C11 C10 N2 -159.2(2) . . . . ?
C27 C28 C29 C30 0.7(5) . . . . ?
C25 C30 C29 C28 -1.1(5) . . . . ?
N2 C18 C19 C20 124.5(3) . . . . ?
