#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:42:50 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/90/7159098.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_7159098
loop_
_publ_author_name
'Zhou, Shun'
'Qian, Hui-Ling'
'Zhao, Jian-Qiang'
'You, Yong'
'Wang, Zhen-Hua'
'Yin, Jun-Qing'
'Zhang, Yan-Ping'
'Chen, Ming-Feng'
'Yuan, Wei-Cheng'
_publ_section_title
;
 Diastereoselective synthesis of polycyclic indolines via
 dearomative [4 + 2] cycloaddition of 3-nitroindoles with
 ortho-aminophenyl p-quinone methides.
;
_journal_issue                   7
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1373
_journal_page_last               1378
_journal_paper_doi               10.1039/d2ob02303b
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C43 H45 N3 O7 S2'
_chemical_formula_sum            'C43 H45 N3 O7 S2'
_chemical_formula_weight         779.94
_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     direct
_audit_creation_date             2020-07-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-02 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.9954(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5995(2)
_cell_length_b                   10.0324(2)
_cell_length_c                   27.7318(5)
_cell_measurement_reflns_used    6229
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7670
_cell_measurement_theta_min      4.7040
_cell_volume                     3923.50(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -20.00   1.00    2.00    --  -33.50 -57.00  90.00   62
  2  ω   -106.00 -80.00   1.00    2.00    --  -33.50 178.00   0.00   26
  3  ω    -65.00 -39.00   1.00    2.00    --  -33.50 178.00 -90.00   26
  4  ω   -107.00 -78.00   1.00    2.00    --  -33.50 178.00 -90.00   29
  5  ω     48.00  73.00   1.00    2.00    --   36.47 -99.00-120.00   25
  6  ω     39.00  66.00   1.00    2.00    --   36.47 -99.00 -30.00   27
  7  ω     39.00  76.00   1.00    2.00    --   36.47 -99.00 120.00   37
  8  ω     -2.00  33.00   1.00    2.00    --   36.47 -99.00-120.00   35
  9  ω     27.00  74.00   1.00    2.00    --   36.47 -19.00-120.00   47
 10  ω    -17.00  74.00   1.00    2.00    --   36.47 -19.00  60.00   91
 11  ω     79.00 105.00   1.00    2.00    --   36.47 178.00  30.00   26
 12  ω      0.00  25.00   1.00    2.00    --   36.47 -99.00 -30.00   25
 13  ω     -4.00  27.00   1.00    2.00    --   36.47 -99.00 120.00   31
 14  ω     57.00  82.00   1.00    2.00    --   36.47 178.00-150.00   25
 15  ω    -35.00   1.00   1.00    2.00    --   36.47 -19.00-120.00   36
 16  ω    110.00 173.00   1.00    7.50    --  108.00  30.00  60.00   63
 17  ω     64.00 126.00   1.00    7.50    --  108.00 -61.00  60.00   62
 18  ω    110.00 173.00   1.00    7.50    --  108.00 111.00-150.00   63
 19  ω    133.00 175.00   1.00    7.50    --  108.00  61.00  90.00   42
 20  ω     85.00 111.00   1.00    7.50    --  108.00-111.00 -30.00   26
 21  ω     74.00 108.00   1.00    7.50    --  108.00 -94.00-120.00   34
 22  ω     38.00 109.00   1.00    7.50    --  108.00 -94.00   0.00   71
 23  ω    152.00 178.00   1.00    7.50    --  108.00  45.00 -60.00   26
 24  ω     88.00 116.00   1.00    7.50    --  108.00  45.00 -60.00   28
 25  ω     41.00  67.00   1.00    7.50    --  108.00 -94.00-120.00   26
 26  ω    118.00 176.00   1.00    7.50    --  108.00 111.00  60.00   58
 27  ω     81.00 151.00   1.00    7.50    --  108.00  77.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0119079000
_diffrn_orient_matrix_UB_12      -0.1525667000
_diffrn_orient_matrix_UB_13      0.0003325000
_diffrn_orient_matrix_UB_21      -0.0171089000
_diffrn_orient_matrix_UB_22      0.0078964000
_diffrn_orient_matrix_UB_23      0.0524520000
_diffrn_orient_matrix_UB_31      -0.1072397000
_diffrn_orient_matrix_UB_32      0.0157317000
_diffrn_orient_matrix_UB_33      -0.0235537000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17801
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.051
_diffrn_reflns_theta_min         3.300
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7407
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0552
_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)+(0.0960P)²+0.8251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5817
_reflns_number_total             7407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob02303b2.cif
_cod_data_source_block           20200722ziq1
_cod_depositor_comments          'Adding full bibliography for 7159098.cif.'
_cod_original_cell_volume        3923.48(13)
_cod_database_code               7159098
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C14H15N2O4S2
_chemical_oxdiff_usercomment     r
_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   0.850
_shelx_estimated_absorpt_t_min   0.763
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N3-O5A
 1.23 with sigma of 0.02
 N3-O5A \\sim N3-O6 \\sim N3-O5 \\sim N3-O6A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O6) = Uanis(O6A)
Uanis(O5) = Uanis(O5A)
4. Others
 Sof(O5A)=Sof(O6A)=1-FVAR(1)
 Sof(O5)=Sof(O6)=FVAR(1)
5.a Riding coordinates:
 O7(H7)
5.b Ternary CH refined with riding coordinates:
 C7(H7A), C9(H9)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C21(H21), C31(H31), C32(H32), C34(H34), C35(H35), C38(H38), C39(H39),
  C41(H41), C42(H42)
5.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C43(H43A,
 H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.252
_oxdiff_exptl_absorpt_empirical_full_min 0.840
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 0.18271(4) 0.73382(7) 0.47116(2) 0.04167(17) Uani 1 1 d . . . . .
S2 S -0.02178(4) 0.91479(6) 0.36176(3) 0.04230(18) Uani 1 1 d . . . . .
O1 O 0.11997(13) 0.6266(2) 0.47282(7) 0.0562(5) Uani 1 1 d . . . . .
O2 O 0.16878(14) 0.8616(2) 0.49078(7) 0.0534(5) Uani 1 1 d . . . . .
O3 O -0.01483(13) 0.8349(2) 0.40488(9) 0.0565(5) Uani 1 1 d . . . . .
O4 O -0.09254(13) 0.8874(2) 0.31665(9) 0.0573(5) Uani 1 1 d . . . . .
O5 O 0.3756(4) 1.0195(5) 0.43517(17) 0.0692(10) Uani 0.571(3) 1 d D . P A 1
O5A O 0.3229(5) 1.0428(7) 0.4417(2) 0.0692(10) Uani 0.429(3) 1 d D . P A 2
O6 O 0.2672(4) 1.1532(5) 0.4019(2) 0.1039(15) Uani 0.571(3) 1 d D . P A 1
O6A O 0.3487(6) 1.1282(7) 0.3771(3) 0.1039(15) Uani 0.429(3) 1 d D . P A 2
O7 O 0.62792(13) 0.9035(3) 0.28148(7) 0.0579(6) Uani 1 1 d . . . . .
H7 H 0.6915 0.9125 0.2951 0.087 Uiso 1 1 d R . . . .
N1 N 0.18462(13) 0.7617(2) 0.41236(7) 0.0367(4) Uani 1 1 d . . . . .
N2 N 0.08270(13) 0.8965(2) 0.34802(8) 0.0383(4) Uani 1 1 d . . . . .
N3 N 0.30732(16) 1.0469(2) 0.40018(9) 0.0485(5) Uani 1 1 d D . . . .
C1 C 0.27312(17) 0.6016(3) 0.31482(9) 0.0403(5) Uani 1 1 d . . . . .
H1 H 0.3134 0.6225 0.2948 0.048 Uiso 1 1 calc R . . . .
C2 C 0.22491(19) 0.4808(3) 0.30835(10) 0.0469(6) Uani 1 1 d . . . . .
H2 H 0.2327 0.4215 0.2839 0.056 Uiso 1 1 calc R . . . .
C3 C 0.16531(19) 0.4483(3) 0.33818(11) 0.0490(6) Uani 1 1 d . . . . .
H3 H 0.1353 0.3658 0.3346 0.059 Uiso 1 1 calc R . . . .
C4 C 0.15003(17) 0.5378(3) 0.37331(10) 0.0442(6) Uani 1 1 d . . . . .
H4 H 0.1085 0.5174 0.3926 0.053 Uiso 1 1 calc R . . . .
C5 C 0.19802(15) 0.6589(2) 0.37917(8) 0.0346(5) Uani 1 1 d . . . . .
C6 C 0.26168(14) 0.6915(2) 0.35091(8) 0.0330(5) Uani 1 1 d . . . . .
C7 C 0.31937(15) 0.8178(2) 0.36691(8) 0.0335(5) Uani 1 1 d . . . . .
H7A H 0.3509 0.8034 0.4023 0.040 Uiso 1 1 calc R . . . .
C8 C 0.25035(15) 0.9369(2) 0.36688(9) 0.0362(5) Uani 1 1 d . . . . .
C9 C 0.16897(15) 0.8931(2) 0.39083(9) 0.0350(5) Uani 1 1 d . . . . .
H9 H 0.1627 0.9578 0.4163 0.042 Uiso 1 1 calc R . . . .
C10 C 0.19903(18) 0.9962(3) 0.31755(10) 0.0408(5) Uani 1 1 d . . . . .
C11 C 0.10334(17) 0.9682(3) 0.30788(9) 0.0396(5) Uani 1 1 d . . . . .
C12 C 0.0405(2) 1.0085(3) 0.26345(11) 0.0525(7) Uani 1 1 d . . . . .
H12 H -0.0233 0.9851 0.2559 0.063 Uiso 1 1 calc R . . . .
C13 C 0.0765(2) 1.0848(4) 0.23092(12) 0.0629(8) Uani 1 1 d . . . . .
H13 H 0.0356 1.1153 0.2015 0.075 Uiso 1 1 calc R . . . .
C14 C 0.1709(3) 1.1164(3) 0.24093(13) 0.0651(9) Uani 1 1 d . . . . .
H14 H 0.1929 1.1685 0.2185 0.078 Uiso 1 1 calc R . . . .
C15 C 0.2334(2) 1.0716(3) 0.28413(12) 0.0559(7) Uani 1 1 d . . . . .
H15 H 0.2977 1.0915 0.2907 0.067 Uiso 1 1 calc R . . . .
C16 C 0.39996(15) 0.8432(2) 0.34265(9) 0.0351(5) Uani 1 1 d . . . . .
C17 C 0.49100(15) 0.8552(3) 0.37335(9) 0.0364(5) Uani 1 1 d . . . . .
H17 H 0.4997 0.8491 0.4077 0.044 Uiso 1 1 calc R . . . .
C18 C 0.57015(15) 0.8760(2) 0.35496(9) 0.0367(5) Uani 1 1 d . . . . .
C19 C 0.55386(16) 0.8836(3) 0.30301(10) 0.0398(5) Uani 1 1 d . . . . .
C20 C 0.46311(17) 0.8706(2) 0.27011(9) 0.0364(5) Uani 1 1 d . . . . .
C21 C 0.38768(16) 0.8509(2) 0.29144(9) 0.0366(5) Uani 1 1 d . . . . .
H21 H 0.3268 0.8426 0.2706 0.044 Uiso 1 1 calc R . . . .
C22 C 0.67025(16) 0.8882(3) 0.39117(10) 0.0423(6) Uani 1 1 d . . . . .
C23 C 0.66638(19) 0.8816(4) 0.44574(10) 0.0542(7) Uani 1 1 d . . . . .
H23A H 0.6270 0.9523 0.4523 0.081 Uiso 1 1 calc GR . . . .
H23B H 0.7292 0.8911 0.4671 0.081 Uiso 1 1 calc GR . . . .
H23C H 0.6405 0.7974 0.4520 0.081 Uiso 1 1 calc GR . . . .
C24 C 0.7336(2) 0.7717(4) 0.38302(13) 0.0612(8) Uani 1 1 d . . . . .
H24A H 0.7049 0.6887 0.3882 0.092 Uiso 1 1 calc GR . . . .
H24B H 0.7949 0.7791 0.4062 0.092 Uiso 1 1 calc GR . . . .
H24C H 0.7406 0.7750 0.3495 0.092 Uiso 1 1 calc GR . . . .
C25 C 0.7158(2) 1.0236(4) 0.38528(13) 0.0632(8) Uani 1 1 d . . . . .
H25A H 0.7273 1.0288 0.3528 0.095 Uiso 1 1 calc GR . . . .
H25B H 0.7747 1.0322 0.4103 0.095 Uiso 1 1 calc GR . . . .
H25C H 0.6738 1.0941 0.3890 0.095 Uiso 1 1 calc GR . . . .
C26 C 0.44619(18) 0.8796(3) 0.21277(9) 0.0425(6) Uani 1 1 d . . . . .
C27 C 0.5032(2) 0.7739(4) 0.19351(11) 0.0605(8) Uani 1 1 d . . . . .
H27A H 0.5697 0.7908 0.2067 0.091 Uiso 1 1 calc GR . . . .
H27B H 0.4877 0.7772 0.1577 0.091 Uiso 1 1 calc GR . . . .
H27C H 0.4881 0.6873 0.2040 0.091 Uiso 1 1 calc GR . . . .
C28 C 0.4720(3) 1.0199(3) 0.19854(12) 0.0620(8) Uani 1 1 d . . . . .
H28A H 0.4327 1.0843 0.2091 0.093 Uiso 1 1 calc GR . . . .
H28B H 0.4620 1.0252 0.1630 0.093 Uiso 1 1 calc GR . . . .
H28C H 0.5373 1.0378 0.2146 0.093 Uiso 1 1 calc GR . . . .
C29 C 0.3413(2) 0.8578(4) 0.18596(11) 0.0597(8) Uani 1 1 d . . . . .
H29A H 0.3214 0.7720 0.1948 0.090 Uiso 1 1 calc GR . . . .
H29B H 0.3332 0.8617 0.1505 0.090 Uiso 1 1 calc GR . . . .
H29C H 0.3036 0.9260 0.1958 0.090 Uiso 1 1 calc GR . . . .
C30 C 0.29835(17) 0.6769(3) 0.50091(9) 0.0420(5) Uani 1 1 d . . . . .
C31 C 0.3737(2) 0.7643(3) 0.50739(11) 0.0503(6) Uani 1 1 d . . . . .
H31 H 0.3641 0.8508 0.4950 0.060 Uiso 1 1 calc R . . . .
C32 C 0.4635(2) 0.7220(3) 0.53248(12) 0.0572(7) Uani 1 1 d . . . . .
H32 H 0.5145 0.7802 0.5364 0.069 Uiso 1 1 calc R . . . .
C33 C 0.4786(2) 0.5942(3) 0.55188(10) 0.0541(7) Uani 1 1 d . . . . .
C34 C 0.4018(2) 0.5102(3) 0.54515(12) 0.0629(8) Uani 1 1 d . . . . .
H34 H 0.4110 0.4245 0.5583 0.075 Uiso 1 1 calc R . . . .
C35 C 0.3117(2) 0.5490(3) 0.51957(12) 0.0572(7) Uani 1 1 d . . . . .
H35 H 0.2611 0.4900 0.5150 0.069 Uiso 1 1 calc R . . . .
C36 C 0.5767(3) 0.5483(5) 0.57967(13) 0.0782(11) Uani 1 1 d . . . . .
H36A H 0.5721 0.4655 0.5962 0.117 Uiso 1 1 calc GR . . . .
H36B H 0.6055 0.6143 0.6040 0.117 Uiso 1 1 calc GR . . . .
H36C H 0.6147 0.5362 0.5565 0.117 Uiso 1 1 calc GR . . . .
C37 C -0.03228(16) 1.0828(3) 0.37727(10) 0.0419(6) Uani 1 1 d . . . . .
C38 C -0.07593(19) 1.1716(3) 0.34000(11) 0.0513(6) Uani 1 1 d . . . . .
H38 H -0.0953 1.1440 0.3069 0.062 Uiso 1 1 calc R . . . .
C39 C -0.0901(2) 1.3011(3) 0.35269(13) 0.0571(7) Uani 1 1 d . . . . .
H39 H -0.1186 1.3611 0.3278 0.068 Uiso 1 1 calc R . . . .
C40 C -0.06259(19) 1.3442(3) 0.40202(13) 0.0546(7) Uani 1 1 d . . . . .
C41 C -0.0174(2) 1.2543(3) 0.43835(13) 0.0597(8) Uani 1 1 d . . . . .
H41 H 0.0028 1.2822 0.4714 0.072 Uiso 1 1 calc R . . . .
C42 C -0.0017(2) 1.1240(3) 0.42647(11) 0.0542(7) Uani 1 1 d . . . . .
H42 H 0.0289 1.0647 0.4512 0.065 Uiso 1 1 calc R . . . .
C43 C -0.0857(3) 1.4841(3) 0.41506(17) 0.0716(10) Uani 1 1 d . . . . .
H43A H -0.0700 1.5458 0.3920 0.107 Uiso 1 1 calc GR . . . .
H43B H -0.0497 1.5050 0.4484 0.107 Uiso 1 1 calc GR . . . .
H43C H -0.1522 1.4903 0.4131 0.107 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 120.71(13) . . ?
O1 S1 N1 109.51(11) . . ?
O1 S1 C30 106.59(13) . . ?
O2 S1 N1 105.25(11) . . ?
O2 S1 C30 108.95(13) . . ?
N1 S1 C30 104.80(11) . . ?
O3 S2 O4 120.42(13) . . ?
O3 S2 N2 104.98(11) . . ?
O3 S2 C37 109.09(14) . . ?
O4 S2 N2 105.93(12) . . ?
O4 S2 C37 108.08(13) . . ?
N2 S2 C37 107.67(11) . . ?
C19 O7 H7 131.7 . . ?
C5 N1 S1 123.39(17) . . ?
C5 N1 C9 115.25(19) . . ?
C9 N1 S1 121.32(16) . . ?
C9 N2 S2 116.92(16) . . ?
C11 N2 S2 120.82(16) . . ?
C11 N2 C9 109.16(18) . . ?
O5 N3 C8 121.0(3) . . ?
O5A N3 O6A 122.9(5) . . ?
O5A N3 C8 121.8(4) . . ?
O6 N3 O5 117.7(4) . . ?
O6 N3 C8 117.3(3) . . ?
O6A N3 C8 114.2(4) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C6 C1 C2 120.5(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(2) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 N1 123.8(2) . . ?
C4 C5 C6 121.7(2) . . ?
C6 C5 N1 114.4(2) . . ?
C1 C6 C5 118.2(2) . . ?
C1 C6 C7 126.1(2) . . ?
C5 C6 C7 115.3(2) . . ?
C6 C7 H7A 104.5 . . ?
C6 C7 C8 109.16(17) . . ?
C8 C7 H7A 104.5 . . ?
C16 C7 C6 116.34(19) . . ?
C16 C7 H7A 104.5 . . ?
C16 C7 C8 116.4(2) . . ?
N3 C8 C7 107.45(18) . . ?
N3 C8 C9 107.36(19) . . ?
C7 C8 C9 110.18(19) . . ?
C10 C8 N3 109.1(2) . . ?
C10 C8 C7 118.2(2) . . ?
C10 C8 C9 104.06(18) . . ?
N1 C9 N2 111.19(19) . . ?
N1 C9 C8 112.09(18) . . ?
N1 C9 H9 110.0 . . ?
N2 C9 C8 103.49(18) . . ?
N2 C9 H9 110.0 . . ?
C8 C9 H9 110.0 . . ?
C11 C10 C8 109.7(2) . . ?
C11 C10 C15 120.3(3) . . ?
C15 C10 C8 130.0(2) . . ?
C10 C11 N2 111.1(2) . . ?
C10 C11 C12 121.0(3) . . ?
C12 C11 N2 128.0(2) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 120.5 . . ?
C14 C15 C10 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C7 118.2(2) . . ?
C17 C16 C21 118.3(2) . . ?
C21 C16 C7 123.5(2) . . ?
C16 C17 H17 118.6 . . ?
C16 C17 C18 122.8(2) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C19 116.6(2) . . ?
C17 C18 C22 120.5(2) . . ?
C19 C18 C22 122.9(2) . . ?
O7 C19 C18 120.7(2) . . ?
O7 C19 C20 116.4(2) . . ?
C18 C19 C20 122.9(2) . . ?
C19 C20 C26 122.3(2) . . ?
C21 C20 C19 116.9(2) . . ?
C21 C20 C26 120.7(2) . . ?
C16 C21 C20 122.4(2) . . ?
C16 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C23 C22 C18 111.6(2) . . ?
C23 C22 C24 106.8(2) . . ?
C23 C22 C25 105.7(2) . . ?
C24 C22 C18 110.2(2) . . ?
C25 C22 C18 111.2(2) . . ?
C25 C22 C24 111.1(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C20 111.2(2) . . ?
C27 C26 C28 110.8(2) . . ?
C27 C26 C29 107.3(2) . . ?
C28 C26 C20 109.5(2) . . ?
C28 C26 C29 106.6(2) . . ?
C29 C26 C20 111.3(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 S1 119.1(2) . . ?
C35 C30 S1 120.0(2) . . ?
C35 C30 C31 120.8(3) . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.3(3) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C36 120.9(3) . . ?
C34 C33 C32 118.2(3) . . ?
C34 C33 C36 120.9(3) . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.2(3) . . ?
C35 C34 H34 118.9 . . ?
C30 C35 C34 118.6(3) . . ?
C30 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 S2 119.1(2) . . ?
C42 C37 S2 120.1(2) . . ?
C42 C37 C38 120.7(3) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.1(3) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C43 119.9(3) . . ?
C41 C40 C39 118.3(3) . . ?
C41 C40 C43 121.7(3) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.3(3) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 H42 120.4 . . ?
C41 C42 C37 119.1(3) . . ?
C41 C42 H42 120.4 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 O1 1.421(2) . ?
S1 O2 1.427(2) . ?
S1 N1 1.662(2) . ?
S1 C30 1.771(2) . ?
S2 O3 1.421(2) . ?
S2 O4 1.428(2) . ?
S2 N2 1.6752(19) . ?
S2 C37 1.756(3) . ?
O5 N3 1.229(5) . ?
O5A N3 1.114(6) . ?
O6 N3 1.223(6) . ?
O6A N3 1.280(8) . ?
O7 H7 0.9117 . ?
O7 C19 1.378(3) . ?
N1 C5 1.429(3) . ?
N1 C9 1.441(3) . ?
N2 C9 1.491(3) . ?
N2 C11 1.422(3) . ?
N3 C8 1.538(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(4) . ?
C1 C6 1.389(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(4) . ?
C5 C6 1.400(3) . ?
C6 C7 1.523(3) . ?
C7 H7A 0.9800 . ?
C7 C8 1.563(3) . ?
C7 C16 1.520(3) . ?
C8 C9 1.566(3) . ?
C8 C10 1.502(3) . ?
C9 H9 0.9800 . ?
C10 C11 1.381(4) . ?
C10 C15 1.387(4) . ?
C11 C12 1.392(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(3) . ?
C16 C21 1.387(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(3) . ?
C18 C19 1.400(4) . ?
C18 C22 1.549(3) . ?
C19 C20 1.407(3) . ?
C20 C21 1.392(3) . ?
C20 C26 1.547(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.530(4) . ?
C22 C24 1.543(4) . ?
C22 C25 1.539(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.528(4) . ?
C26 C28 1.534(4) . ?
C26 C29 1.535(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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 C31 1.382(4) . ?
C30 C35 1.378(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(5) . ?
C33 C34 1.375(5) . ?
C33 C36 1.512(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(5) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.389(4) . ?
C37 C42 1.385(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(5) . ?
C40 C41 1.386(5) . ?
C40 C43 1.509(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.381(4) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 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 C5 C4 46.8(3) . . . . ?
S1 N1 C5 C6 -135.56(18) . . . . ?
S1 N1 C9 N2 -117.84(18) . . . . ?
S1 N1 C9 C8 126.86(18) . . . . ?
S1 C30 C31 C32 177.3(2) . . . . ?
S1 C30 C35 C34 -176.1(2) . . . . ?
S2 N2 C9 N1 83.0(2) . . . . ?
S2 N2 C9 C8 -156.49(16) . . . . ?
S2 N2 C11 C10 148.59(19) . . . . ?
S2 N2 C11 C12 -31.7(4) . . . . ?
S2 C37 C38 C39 175.5(2) . . . . ?
S2 C37 C42 C41 -175.0(2) . . . . ?
O1 S1 N1 C5 -49.4(2) . . . . ?
O1 S1 N1 C9 128.19(18) . . . . ?
O1 S1 C30 C31 -176.1(2) . . . . ?
O1 S1 C30 C35 0.5(3) . . . . ?
O2 S1 N1 C5 179.45(17) . . . . ?
O2 S1 N1 C9 -3.0(2) . . . . ?
O2 S1 C30 C31 -44.4(2) . . . . ?
O2 S1 C30 C35 132.3(2) . . . . ?
O3 S2 N2 C9 -39.9(2) . . . . ?
O3 S2 N2 C11 -176.9(2) . . . . ?
O3 S2 C37 C38 -155.0(2) . . . . ?
O3 S2 C37 C42 21.7(2) . . . . ?
O4 S2 N2 C9 -168.28(18) . . . . ?
O4 S2 N2 C11 54.7(2) . . . . ?
O4 S2 C37 C38 -22.4(2) . . . . ?
O4 S2 C37 C42 154.3(2) . . . . ?
O5 N3 C8 C7 -28.7(4) . . . . ?
O5 N3 C8 C9 89.8(4) . . . . ?
O5 N3 C8 C10 -158.0(4) . . . . ?
O5A N3 C8 C7 -79.6(5) . . . . ?
O5A N3 C8 C9 38.9(5) . . . . ?
O5A N3 C8 C10 151.1(5) . . . . ?
O6 N3 C8 C7 174.5(4) . . . . ?
O6 N3 C8 C9 -67.0(5) . . . . ?
O6 N3 C8 C10 45.2(5) . . . . ?
O6A N3 C8 C7 88.5(5) . . . . ?
O6A N3 C8 C9 -153.0(5) . . . . ?
O6A N3 C8 C10 -40.8(5) . . . . ?
O7 C19 C20 C21 -179.8(2) . . . . ?
O7 C19 C20 C26 -0.6(4) . . . . ?
N1 S1 C30 C31 67.9(2) . . . . ?
N1 S1 C30 C35 -115.5(2) . . . . ?
N1 C5 C6 C1 -174.9(2) . . . . ?
N1 C5 C6 C7 11.0(3) . . . . ?
N2 S2 C37 C38 91.6(2) . . . . ?
N2 S2 C37 C42 -91.7(2) . . . . ?
N2 C11 C12 C13 176.2(3) . . . . ?
N3 C8 C9 N1 -109.3(2) . . . . ?
N3 C8 C9 N2 130.8(2) . . . . ?
N3 C8 C10 C11 -125.3(2) . . . . ?
N3 C8 C10 C15 53.2(4) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C1 C6 C7 C8 130.9(2) . . . . ?
C1 C6 C7 C16 -3.2(3) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
C2 C1 C6 C7 171.1(2) . . . . ?
C2 C3 C4 C5 -2.1(4) . . . . ?
C3 C4 C5 N1 176.8(2) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C1 2.8(3) . . . . ?
C4 C5 C6 C7 -171.3(2) . . . . ?
C5 N1 C9 N2 59.9(2) . . . . ?
C5 N1 C9 C8 -55.4(2) . . . . ?
C5 C6 C7 C8 -55.5(3) . . . . ?
C5 C6 C7 C16 170.3(2) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C6 C7 C8 N3 159.88(19) . . . . ?
C6 C7 C8 C9 43.2(2) . . . . ?
C6 C7 C8 C10 -76.2(3) . . . . ?
C6 C7 C16 C17 -121.4(2) . . . . ?
C6 C7 C16 C21 56.5(3) . . . . ?
C7 C8 C9 N1 7.4(3) . . . . ?
C7 C8 C9 N2 -112.5(2) . . . . ?
C7 C8 C10 C11 111.6(2) . . . . ?
C7 C8 C10 C15 -69.9(4) . . . . ?
C7 C16 C17 C18 178.7(2) . . . . ?
C7 C16 C21 C20 -178.2(2) . . . . ?
C8 C7 C16 C17 107.7(2) . . . . ?
C8 C7 C16 C21 -74.4(3) . . . . ?
C8 C10 C11 N2 2.0(3) . . . . ?
C8 C10 C11 C12 -177.8(2) . . . . ?
C8 C10 C15 C14 -179.2(3) . . . . ?
C9 N1 C5 C4 -130.9(2) . . . . ?
C9 N1 C5 C6 46.7(3) . . . . ?
C9 N2 C11 C10 8.6(3) . . . . ?
C9 N2 C11 C12 -171.6(3) . . . . ?
C9 C8 C10 C11 -11.0(3) . . . . ?
C9 C8 C10 C15 167.5(3) . . . . ?
C10 C8 C9 N1 135.1(2) . . . . ?
C10 C8 C9 N2 15.2(2) . . . . ?
C10 C11 C12 C13 -4.0(4) . . . . ?
C11 N2 C9 N1 -135.3(2) . . . . ?
C11 N2 C9 C8 -14.8(2) . . . . ?
C11 C10 C15 C14 -0.8(4) . . . . ?
C11 C12 C13 C14 2.0(5) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 C10 -1.2(5) . . . . ?
C15 C10 C11 N2 -176.7(2) . . . . ?
C15 C10 C11 C12 3.5(4) . . . . ?
C16 C7 C8 N3 -66.0(3) . . . . ?
C16 C7 C8 C9 177.37(19) . . . . ?
C16 C7 C8 C10 58.0(3) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C16 C17 C18 C22 -179.9(2) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
C17 C18 C19 O7 -179.8(2) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C17 C18 C22 C23 -2.9(4) . . . . ?
C17 C18 C22 C24 115.7(3) . . . . ?
C17 C18 C22 C25 -120.6(3) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C18 C19 C20 C26 179.8(2) . . . . ?
C19 C18 C22 C23 177.8(3) . . . . ?
C19 C18 C22 C24 -63.7(3) . . . . ?
C19 C18 C22 C25 60.0(3) . . . . ?
C19 C20 C21 C16 -0.4(4) . . . . ?
C19 C20 C26 C27 58.6(3) . . . . ?
C19 C20 C26 C28 -64.1(3) . . . . ?
C19 C20 C26 C29 178.3(3) . . . . ?
C21 C16 C17 C18 0.7(4) . . . . ?
C21 C20 C26 C27 -122.2(3) . . . . ?
C21 C20 C26 C28 115.0(3) . . . . ?
C21 C20 C26 C29 -2.6(4) . . . . ?
C22 C18 C19 O7 -0.4(4) . . . . ?
C22 C18 C19 C20 179.1(2) . . . . ?
C26 C20 C21 C16 -179.6(2) . . . . ?
C30 S1 N1 C5 64.6(2) . . . . ?
C30 S1 N1 C9 -117.80(19) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
C31 C30 C35 C34 0.4(5) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C31 C32 C33 C36 -179.5(3) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C33 C34 C35 C30 -1.1(5) . . . . ?
C35 C30 C31 C32 0.7(4) . . . . ?
C36 C33 C34 C35 -179.4(3) . . . . ?
C37 S2 N2 C9 76.3(2) . . . . ?
C37 S2 N2 C11 -60.7(2) . . . . ?
C37 C38 C39 C40 -0.7(4) . . . . ?
C38 C37 C42 C41 1.7(4) . . . . ?
C38 C39 C40 C41 2.1(4) . . . . ?
C38 C39 C40 C43 -175.5(3) . . . . ?
C39 C40 C41 C42 -1.6(4) . . . . ?
C40 C41 C42 C37 -0.3(4) . . . . ?
C42 C37 C38 C39 -1.2(4) . . . . ?
C43 C40 C41 C42 175.9(3) . . . . ?
