#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:42:55 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270509 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/83/7158312.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_7158312
loop_
_publ_author_name
'Zeng, Wenlei'
'Yu, Aimin'
'Meng, Xiangtai'
_publ_section_title
;
 Catalyst-controlled switchable [4 + 1], [4 + 3] and [3 + 2] domino
 reactions of azadienes and MBH carbonates: diverse synthesis of
 benzothiophene fused derivatives.
;
_journal_issue                   40
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8783
_journal_page_last               8788
_journal_paper_doi               10.1039/d1ob01702k
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C36 H29 Cl N2 O7 S2'
_chemical_formula_sum            'C36 H29 Cl N2 O7 S2'
_chemical_formula_weight         701.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-06-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-06-27 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.144(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.3232(11)
_cell_length_b                   11.8905(3)
_cell_length_c                   26.1613(10)
_cell_measurement_reflns_used    6987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.7270
_cell_measurement_theta_min      3.4110
_cell_volume                     8039.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00 129.00   0.50    0.50    --   40.90  54.00 120.00  220
  2  ω     15.00  63.00   0.50    0.50    --   40.90  82.00   0.00   96
  3  ω    -47.00  65.00   0.50    0.50    --   40.90 -77.00 -60.00  224
  4  ω    -49.00  15.00   0.50    0.50    --   40.90 -43.00  30.00  128
  5  ω     23.00  67.00   0.50    0.50    --   40.90 -82.00-120.00   88
  6  ω     67.00 102.00   0.50    0.50    --   40.90  82.00   0.00   70
  7  ω     23.00  68.00   0.50    0.50    --   40.90 -82.00 120.00   90
  8  ω    -44.00 -18.00   0.50    0.50    --   40.90 -82.00  30.00   52
  9  ω     31.00  63.00   0.50    0.50    --   40.90 -82.00-150.00   64
 10  ω     46.00  72.00   0.50    0.50    --   40.90 -43.00  30.00   52
 11  ω    -41.00  42.00   0.50    0.50    --   40.90 -82.00-180.00  166
 12  ω    -44.00 -19.00   0.50    0.50    --   40.90 -43.00-150.00   50
 13  ω    -14.00  51.00   0.50    0.50    --   40.90 -43.00-150.00  130
 14  ω    -47.00 -22.00   0.50    0.50    --   40.90 -82.00-120.00   50
 15  ω    -39.00  -2.00   0.50    0.50    --   40.90 -77.00 -90.00   74
 16  ω     36.00  68.00   0.50    0.50    --   40.90 -82.00  30.00   64
 17  ω     31.00  68.00   0.50    0.50    --   40.90 -82.00 150.00   74
 18  ω    -32.00  12.00   0.50    0.50    --   40.90 -82.00 150.00   88
 19  ω     26.00  61.00   0.50    0.50    --   40.90 -54.00 -30.00   70
 20  ω    -25.00   0.00   0.50    0.50    --   40.90 -54.00 -30.00   50
 21  ω     18.00  67.00   0.50    0.50    --   40.90 -82.00 -30.00   98
 22  ω     60.00  96.00   0.50    0.50    --   93.40 -82.00 -90.00   72
 23  ω     76.00 101.00   0.50    0.50    --   93.40 -82.00 120.00   50
 24  ω     41.00  67.00   0.50    0.50    --   93.40 -82.00 120.00   52
 25  ω     19.00 127.00   0.50    0.50    --   93.40 -50.00   0.00  216
 26  ω      4.00  82.00   0.50    0.50    --   93.40 -33.00 120.00  156
 27  ω     71.00  98.00   0.50    0.50    --   93.40 -82.00  30.00   54
 28  ω      4.00 183.00   0.50    0.50    --   93.40   8.00  30.00  358
 29  ω     39.00  65.00   0.50    0.50    --   93.40 -82.00  30.00   52
 30  ω     54.00 120.00   0.50    0.50    --   93.40  33.00 -30.00  132
 31  ω     45.00  94.00   0.50    0.50    --   93.40 -82.00-120.00   98
 32  ω     62.00  96.00   0.50    0.50    --   93.40 -82.00 -60.00   68
 33  ω     78.00 104.00   0.50    0.50    --   93.40 -82.00  90.00   52
 34  ω      4.00 125.00   0.50    0.50    --   93.40 -50.00-150.00  242
 35  ω     25.00 100.00   0.50    0.50    --   93.40 -82.00 150.00  150
 36  ω     17.00 107.00   0.50    0.50    --   93.40 -82.00   0.00  180
 37  ω     70.00  95.00   0.50    0.50    --   93.40 -82.00-180.00   50
 38  ω     36.00 121.00   0.50    0.50    --   93.40 -82.00-150.00  170
 39  ω    151.00 183.00   0.50    0.50    --   93.40  33.00 -30.00   64
 40  ω     35.00  63.00   0.50    0.50    --   93.40 -82.00-180.00   56
 41  ω     71.00  97.00   0.50    0.50    --   93.40 -82.00  60.00   52
 42  ω    115.00 154.00   0.50    0.50    --   93.40  50.00  60.00   78
 43  ω     29.00  96.00   0.50    0.50    --   93.40 -82.00 -30.00  134
 44  ω     79.00 104.00   0.50    0.50    --   93.40  68.00 -30.00   50
 45  ω     92.00 125.00   0.50    0.50    --   93.40 -33.00 120.00   66
 46  ω     40.00 146.00   0.50    0.50    --   93.40 -25.00 -30.00  212
 47  ω      7.00  33.00   0.50    0.50    --   93.40 -25.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0446459000
_diffrn_orient_matrix_UB_12      -0.0154822000
_diffrn_orient_matrix_UB_13      -0.0185835000
_diffrn_orient_matrix_UB_21      0.0387014000
_diffrn_orient_matrix_UB_22      -0.0082940000
_diffrn_orient_matrix_UB_23      0.0617569000
_diffrn_orient_matrix_UB_31      -0.0078524000
_diffrn_orient_matrix_UB_32      -0.1284230000
_diffrn_orient_matrix_UB_33      -0.0017384000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36767
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.428
_diffrn_reflns_theta_max         67.427
_diffrn_reflns_theta_min         3.420
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.180
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0623
_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)+(0.0875P)²+7.6366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4837
_reflns_number_total             7132
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob01702k2.cif
_cod_data_source_block           zhoujie1_sq
_cod_depositor_comments
'Adding full bibliography for 7158307--7158313.cif.'
_cod_database_code               7158312
_shelx_shelxl_version_number     2017/1
_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.
;
_reflns_odcompleteness_completeness 98.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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:
 C00P(H00P)
2.b Secondary CH2 refined with riding coordinates:
 C01E(H01G,H01H)
2.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C015(H015), C016(H016),
 C018(H018), C019(H019), C01A(H01D), C01B(H01E), C01D(H01F)
2.d Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C01F(H01I,H01J,H01K), C01I(H01L,H01M,H01N)
;
_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 2.378
_oxdiff_exptl_absorpt_empirical_full_min 0.436
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
S01 S 0.61599(4) 0.34460(8) 0.43447(4) 0.0580(3) Uani 1 1 d . . . . .
S02 S 0.73605(4) 0.36431(8) 0.65155(4) 0.0590(3) Uani 1 1 d . . . . .
Cl03 Cl 0.68067(5) -0.03527(10) 0.66102(5) 0.0925(4) Uani 1 1 d . . . . .
O007 O 0.60892(11) 0.2268(2) 0.42121(12) 0.0713(8) Uani 1 1 d . . . . .
O008 O 0.50022(10) 0.3275(2) 0.42750(11) 0.0677(7) Uani 1 1 d . . . . .
O009 O 0.75872(11) 0.4739(2) 0.65610(12) 0.0758(8) Uani 1 1 d . . . . .
O00A O 0.58569(12) 0.4242(3) 0.39317(11) 0.0760(8) Uani 1 1 d . . . . .
N00B N 0.67929(10) 0.3596(2) 0.59626(12) 0.0486(7) Uani 1 1 d . . . . .
O00C O 0.76551(11) 0.2680(3) 0.65100(13) 0.0828(9) Uani 1 1 d . . . . .
O00D O 0.52671(13) 0.3785(3) 0.61979(13) 0.0785(8) Uani 1 1 d . . . . .
N00E N 0.52643(11) 0.1451(3) 0.45166(13) 0.0577(8) Uani 1 1 d . . . . .
O00F O 0.50802(13) 0.2209(3) 0.56902(16) 0.0937(11) Uani 1 1 d . . . . .
C00G C 0.61358(13) 0.3694(3) 0.50249(14) 0.0461(8) Uani 1 1 d . . . . .
C00H C 0.67130(12) 0.3688(3) 0.54464(15) 0.0465(8) Uani 1 1 d . . . . .
C00I C 0.55811(13) 0.3611(3) 0.55103(14) 0.0480(8) Uani 1 1 d . . . . .
C00J C 0.52923(14) 0.2571(3) 0.45954(15) 0.0551(9) Uani 1 1 d . . . . .
C00K C 0.57658(12) 0.2856(3) 0.51542(14) 0.0470(8) Uani 1 1 d . . . . .
C00L C 0.59520(12) 0.1688(3) 0.53679(15) 0.0472(8) Uani 1 1 d . . . . .
C00M C 0.56507(13) 0.4691(3) 0.54385(15) 0.0520(8) Uani 1 1 d . . . . .
H00M H 0.555105 0.526248 0.561612 0.062 Uiso 1 1 calc R U . . .
C00N C 0.70617(14) 0.3868(3) 0.51607(16) 0.0534(9) Uani 1 1 d . . . . .
C00O C 0.63048(13) 0.1295(3) 0.58818(16) 0.0530(9) Uani 1 1 d . . . . .
H00O H 0.649852 0.179435 0.616332 0.064 Uiso 1 1 calc R U . . .
C00P C 0.59040(13) 0.4909(3) 0.50463(15) 0.0506(8) Uani 1 1 d . . . . .
H00P H 0.562878 0.505657 0.467560 0.061 Uiso 1 1 calc R U . . .
C00Q C 0.71457(15) 0.3504(3) 0.70498(16) 0.0599(10) Uani 1 1 d . . . . .
C00R C 0.62824(14) 0.5868(3) 0.51826(16) 0.0547(9) Uani 1 1 d . . . . .
C00S C 0.68145(15) 0.3789(3) 0.45787(16) 0.0558(9) Uani 1 1 d . . . . .
C00T C 0.52843(14) 0.3119(3) 0.57989(17) 0.0580(9) Uani 1 1 d . . . . .
C00U C 0.56495(13) 0.0897(3) 0.49675(16) 0.0541(9) Uani 1 1 d . . . . .
C00V C 0.65640(16) 0.6208(3) 0.57312(18) 0.0633(10) Uani 1 1 d . . . . .
H00V H 0.650599 0.586395 0.601962 0.076 Uiso 1 1 calc R U . . .
C00W C 0.57177(15) -0.0246(3) 0.50525(19) 0.0646(10) Uani 1 1 d . . . . .
H00W H 0.552328 -0.075286 0.477550 0.078 Uiso 1 1 calc R U . . .
C00X C 0.63629(15) 0.0140(3) 0.59673(18) 0.0609(10) Uani 1 1 d . . . . .
C00Y C 0.60830(15) -0.0619(3) 0.5561(2) 0.0676(11) Uani 1 1 d . . . . .
H00Y H 0.613930 -0.138562 0.562770 0.081 Uiso 1 1 calc R U . . .
C00Z C 0.69783(17) 0.4433(4) 0.72425(17) 0.0684(11) Uani 1 1 d . . . . .
H00Z H 0.697916 0.513430 0.708516 0.082 Uiso 1 1 calc R U . . .
C010 C 0.63666(18) 0.6427(3) 0.4760(2) 0.0702(11) Uani 1 1 d . . . . .
H010 H 0.617261 0.623653 0.438769 0.084 Uiso 1 1 calc R U . . .
C011 C 0.70561(19) 0.3951(3) 0.4228(2) 0.0708(11) Uani 1 1 d . . . . .
H011 H 0.687676 0.388262 0.384203 0.085 Uiso 1 1 calc R U . . .
C012 C 0.75868(16) 0.4141(4) 0.5392(2) 0.0705(11) Uani 1 1 d . . . . .
H012 H 0.776792 0.420659 0.577751 0.085 Uiso 1 1 calc R U . . .
C013 C 0.7155(2) 0.2472(4) 0.72918(19) 0.0797(13) Uani 1 1 d . . . . .
H013 H 0.727630 0.184139 0.717292 0.096 Uiso 1 1 calc R U . . .
C014 C 0.49202(16) 0.0901(4) 0.40014(17) 0.0707(11) Uani 1 1 d . . . . .
H01A H 0.464350 0.140293 0.379016 0.106 Uiso 1 1 calc R U . . .
H01B H 0.477968 0.023236 0.409113 0.106 Uiso 1 1 calc R U . . .
H01C H 0.511036 0.070455 0.378336 0.106 Uiso 1 1 calc R U . . .
C015 C 0.7574(2) 0.4218(4) 0.4465(2) 0.0821(14) Uani 1 1 d . . . . .
H015 H 0.774876 0.433650 0.423612 0.099 Uiso 1 1 calc R U . . .
C016 C 0.69324(18) 0.7056(4) 0.5855(2) 0.0783(13) Uani 1 1 d . . . . .
H016 H 0.712236 0.727004 0.622500 0.094 Uiso 1 1 calc R U . . .
C018 C 0.78358(18) 0.4312(4) 0.5037(3) 0.0815(14) Uani 1 1 d . . . . .
H018 H 0.818574 0.449362 0.518991 0.098 Uiso 1 1 calc R U . . .
C019 C 0.7015(2) 0.7578(4) 0.5431(3) 0.0873(15) Uani 1 1 d . . . . .
H019 H 0.726135 0.814584 0.551386 0.105 Uiso 1 1 calc R U . . .
C01A C 0.68122(19) 0.4340(4) 0.7659(2) 0.0819(13) Uani 1 1 d . . . . .
H01D H 0.670066 0.497729 0.778342 0.098 Uiso 1 1 calc R U . . .
C01B C 0.6738(2) 0.7265(4) 0.4891(3) 0.0880(14) Uani 1 1 d . . . . .
H01E H 0.679751 0.761748 0.460559 0.106 Uiso 1 1 calc R U . . .
C01C C 0.6807(2) 0.3302(5) 0.7902(2) 0.0891(15) Uani 1 1 d . . . . .
C01D C 0.6983(2) 0.2383(5) 0.7711(2) 0.0941(17) Uani 1 1 d . . . . .
H01F H 0.698536 0.168229 0.787018 0.113 Uiso 1 1 calc R U . . .
C01E C 0.4992(2) 0.3340(5) 0.6525(2) 0.1023(17) Uani 1 1 d . . . . .
H01G H 0.485861 0.395192 0.667264 0.123 Uiso 1 1 calc R U . . .
H01H H 0.470341 0.287365 0.628991 0.123 Uiso 1 1 calc R U . . .
C01F C 0.6606(3) 0.3209(6) 0.8358(2) 0.126(2) Uani 1 1 d . . . . .
H01I H 0.682087 0.364722 0.867665 0.189 Uiso 1 1 calc R U . . .
H01J H 0.661262 0.243616 0.846708 0.189 Uiso 1 1 calc R U . . .
H01K H 0.625708 0.348538 0.821856 0.189 Uiso 1 1 calc R U . . .
C01I C 0.5351(4) 0.2694(11) 0.6969(4) 0.223(6) Uani 1 1 d . . . . .
H01L H 0.542500 0.200801 0.682210 0.334 Uiso 1 1 calc R U . . .
H01M H 0.520689 0.252013 0.723392 0.334 Uiso 1 1 calc R U . . .
H01N H 0.566483 0.311493 0.715153 0.334 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 0.0181 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'
Cl Cl 0.3639 0.7018 '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
O007 S01 C00G 109.54(16) . . ?
O007 S01 C00S 109.58(17) . . ?
O00A S01 O007 118.82(18) . . ?
O00A S01 C00G 112.22(16) . . ?
O00A S01 C00S 109.48(19) . . ?
C00S S01 C00G 94.47(17) . . ?
O009 S02 N00B 110.00(16) . . ?
O009 S02 C00Q 108.08(18) . . ?
N00B S02 C00Q 99.41(16) . . ?
O00C S02 O009 119.2(2) . . ?
O00C S02 N00B 109.05(16) . . ?
O00C S02 C00Q 109.28(19) . . ?
C00H N00B S02 127.2(3) . . ?
C00T O00D C01E 116.2(4) . . ?
C00J N00E C00U 111.1(3) . . ?
C00J N00E C014 124.2(3) . . ?
C00U N00E C014 124.3(3) . . ?
C00H C00G S01 104.0(2) . . ?
C00H C00G C00K 116.3(3) . . ?
C00H C00G C00P 107.9(2) . . ?
C00K C00G S01 113.5(2) . . ?
C00K C00G C00P 104.2(3) . . ?
C00P C00G S01 111.0(2) . . ?
N00B C00H C00G 115.5(3) . . ?
N00B C00H C00N 132.8(3) . . ?
C00N C00H C00G 111.5(3) . . ?
C00M C00I C00K 112.0(3) . . ?
C00M C00I C00T 127.7(3) . . ?
C00T C00I C00K 119.4(3) . . ?
O008 C00J N00E 126.0(3) . . ?
O008 C00J C00K 124.5(3) . . ?
N00E C00J C00K 109.4(3) . . ?
C00I C00K C00G 100.5(3) . . ?
C00I C00K C00J 108.7(3) . . ?
C00J C00K C00G 109.1(3) . . ?
C00L C00K C00G 119.9(3) . . ?
C00L C00K C00I 117.9(3) . . ?
C00L C00K C00J 100.5(3) . . ?
C00O C00L C00K 132.3(3) . . ?
C00O C00L C00U 118.3(3) . . ?
C00U C00L C00K 109.0(3) . . ?
C00I C00M H00M 123.0 . . ?
C00I C00M C00P 114.0(3) . . ?
C00P C00M H00M 123.0 . . ?
C00S C00N C00H 113.7(3) . . ?
C00S C00N C012 117.3(4) . . ?
C012 C00N C00H 129.0(4) . . ?
C00L C00O H00O 120.7 . . ?
C00L C00O C00X 118.6(3) . . ?
C00X C00O H00O 120.7 . . ?
C00G C00P H00P 107.4 . . ?
C00M C00P C00G 100.8(3) . . ?
C00M C00P H00P 107.4 . . ?
C00M C00P C00R 117.6(3) . . ?
C00R C00P C00G 115.5(3) . . ?
C00R C00P H00P 107.4 . . ?
C00Z C00Q S02 120.1(3) . . ?
C013 C00Q S02 120.4(3) . . ?
C013 C00Q C00Z 119.4(4) . . ?
C00V C00R C00P 121.2(4) . . ?
C00V C00R C010 118.1(4) . . ?
C010 C00R C00P 120.7(4) . . ?
C00N C00S S01 112.7(3) . . ?
C011 C00S S01 123.4(3) . . ?
C011 C00S C00N 124.0(4) . . ?
O00D C00T C00I 112.4(3) . . ?
O00F C00T O00D 123.6(4) . . ?
O00F C00T C00I 124.0(4) . . ?
N00E C00U C00L 109.9(3) . . ?
C00W C00U N00E 127.5(3) . . ?
C00W C00U C00L 122.4(4) . . ?
C00R C00V H00V 119.6 . . ?
C00R C00V C016 120.8(4) . . ?
C016 C00V H00V 119.6 . . ?
C00U C00W H00W 120.9 . . ?
C00U C00W C00Y 118.1(4) . . ?
C00Y C00W H00W 120.9 . . ?
C00O C00X Cl03 118.7(3) . . ?
C00Y C00X Cl03 119.2(3) . . ?
C00Y C00X C00O 122.1(4) . . ?
C00W C00Y H00Y 119.9 . . ?
C00X C00Y C00W 120.2(4) . . ?
C00X C00Y H00Y 119.9 . . ?
C00Q C00Z H00Z 119.6 . . ?
C01A C00Z C00Q 120.8(4) . . ?
C01A C00Z H00Z 119.6 . . ?
C00R C010 H010 119.8 . . ?
C01B C010 C00R 120.4(5) . . ?
C01B C010 H010 119.8 . . ?
C00S C011 H011 121.1 . . ?
C00S C011 C015 117.8(4) . . ?
C015 C011 H011 121.1 . . ?
C00N C012 H012 120.4 . . ?
C018 C012 C00N 119.1(4) . . ?
C018 C012 H012 120.4 . . ?
C00Q C013 H013 120.3 . . ?
C01D C013 C00Q 119.3(5) . . ?
C01D C013 H013 120.3 . . ?
N00E C014 H01A 109.5 . . ?
N00E C014 H01B 109.5 . . ?
N00E C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C011 C015 H015 119.7 . . ?
C011 C015 C018 120.6(4) . . ?
C018 C015 H015 119.7 . . ?
C00V C016 H016 120.0 . . ?
C019 C016 C00V 120.0(5) . . ?
C019 C016 H016 120.0 . . ?
C012 C018 H018 119.4 . . ?
C015 C018 C012 121.3(4) . . ?
C015 C018 H018 119.4 . . ?
C016 C019 H019 120.0 . . ?
C01B C019 C016 120.0(5) . . ?
C01B C019 H019 120.0 . . ?
C00Z C01A H01D 119.6 . . ?
C00Z C01A C01C 120.8(5) . . ?
C01C C01A H01D 119.6 . . ?
C010 C01B H01E 119.6 . . ?
C019 C01B C010 120.8(5) . . ?
C019 C01B H01E 119.6 . . ?
C01A C01C C01F 120.0(6) . . ?
C01D C01C C01A 117.7(5) . . ?
C01D C01C C01F 122.3(6) . . ?
C013 C01D C01C 121.8(5) . . ?
C013 C01D H01F 119.1 . . ?
C01C C01D H01F 119.1 . . ?
O00D C01E H01G 110.2 . . ?
O00D C01E H01H 110.2 . . ?
H01G C01E H01H 108.5 . . ?
C01I C01E O00D 107.3(6) . . ?
C01I C01E H01G 110.2 . . ?
C01I C01E H01H 110.2 . . ?
C01C C01F H01I 109.5 . . ?
C01C C01F H01J 109.5 . . ?
C01C C01F H01K 109.5 . . ?
H01I C01F H01J 109.5 . . ?
H01I C01F H01K 109.5 . . ?
H01J C01F H01K 109.5 . . ?
C01E C01I H01L 109.5 . . ?
C01E C01I H01M 109.5 . . ?
C01E C01I H01N 109.5 . . ?
H01L C01I H01M 109.5 . . ?
H01L C01I H01N 109.5 . . ?
H01M C01I H01N 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
S01 O007 1.437(3) . ?
S01 O00A 1.429(3) . ?
S01 C00G 1.832(3) . ?
S01 C00S 1.747(4) . ?
S02 O009 1.437(3) . ?
S02 N00B 1.667(3) . ?
S02 O00C 1.420(3) . ?
S02 C00Q 1.745(4) . ?
Cl03 C00X 1.739(4) . ?
O008 C00J 1.231(4) . ?
N00B C00H 1.279(4) . ?
O00D C00T 1.327(5) . ?
O00D C01E 1.472(6) . ?
N00E C00J 1.345(5) . ?
N00E C00U 1.401(5) . ?
N00E C014 1.456(5) . ?
O00F C00T 1.204(5) . ?
C00G C00H 1.554(4) . ?
C00G C00K 1.579(5) . ?
C00G C00P 1.597(4) . ?
C00H C00N 1.478(5) . ?
C00I C00K 1.531(5) . ?
C00I C00M 1.324(5) . ?
C00I C00T 1.462(5) . ?
C00J C00K 1.564(5) . ?
C00K C00L 1.510(5) . ?
C00L C00O 1.388(5) . ?
C00L C00U 1.408(5) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.496(5) . ?
C00N C00S 1.395(5) . ?
C00N C012 1.395(5) . ?
C00O H00O 0.9300 . ?
C00O C00X 1.390(5) . ?
C00P H00P 0.9800 . ?
C00P C00R 1.505(5) . ?
C00Q C00Z 1.377(5) . ?
C00Q C013 1.376(6) . ?
C00R C00V 1.386(5) . ?
C00R C010 1.391(6) . ?
C00S C011 1.364(6) . ?
C00U C00W 1.378(5) . ?
C00V H00V 0.9300 . ?
C00V C016 1.391(6) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.382(6) . ?
C00X C00Y 1.373(6) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C01A 1.356(6) . ?
C010 H010 0.9300 . ?
C010 C01B 1.386(7) . ?
C011 H011 0.9300 . ?
C011 C015 1.376(7) . ?
C012 H012 0.9300 . ?
C012 C018 1.390(6) . ?
C013 H013 0.9300 . ?
C013 C01D 1.374(7) . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H015 0.9300 . ?
C015 C018 1.378(7) . ?
C016 H016 0.9300 . ?
C016 C019 1.372(7) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01B 1.358(7) . ?
C01A H01D 0.9300 . ?
C01A C01C 1.392(7) . ?
C01B H01E 0.9300 . ?
C01C C01D 1.377(8) . ?
C01C C01F 1.522(8) . ?
C01D H01F 0.9300 . ?
C01E H01G 0.9700 . ?
C01E H01H 0.9700 . ?
C01E C01I 1.417(9) . ?
C01F H01I 0.9600 . ?
C01F H01J 0.9600 . ?
C01F H01K 0.9600 . ?
C01I H01L 0.9600 . ?
C01I H01M 0.9600 . ?
C01I H01N 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
S01 C00G C00H N00B -165.1(2) . . . . ?
S01 C00G C00H C00N 18.7(3) . . . . ?
S01 C00G C00K C00I -148.6(2) . . . . ?
S01 C00G C00K C00J -34.5(3) . . . . ?
S01 C00G C00K C00L 80.4(3) . . . . ?
S01 C00G C00P C00M 149.5(2) . . . . ?
S01 C00G C00P C00R -82.6(3) . . . . ?
S01 C00S C011 C015 180.0(3) . . . . ?
S02 N00B C00H C00G -175.9(2) . . . . ?
S02 N00B C00H C00N -0.7(5) . . . . ?
S02 C00Q C00Z C01A -179.7(3) . . . . ?
S02 C00Q C013 C01D -179.9(4) . . . . ?
Cl03 C00X C00Y C00W 178.2(3) . . . . ?
O007 S01 C00G C00H 95.5(2) . . . . ?
O007 S01 C00G C00K -31.8(3) . . . . ?
O007 S01 C00G C00P -148.6(2) . . . . ?
O007 S01 C00S C00N -100.5(3) . . . . ?
O007 S01 C00S C011 79.0(3) . . . . ?
O008 C00J C00K C00G -55.3(5) . . . . ?
O008 C00J C00K C00I 53.5(5) . . . . ?
O008 C00J C00K C00L 177.9(4) . . . . ?
O009 S02 N00B C00H 65.0(3) . . . . ?
O009 S02 C00Q C00Z 30.9(4) . . . . ?
O009 S02 C00Q C013 -147.3(3) . . . . ?
O00A S01 C00G C00H -130.3(2) . . . . ?
O00A S01 C00G C00K 102.5(3) . . . . ?
O00A S01 C00G C00P -14.4(3) . . . . ?
O00A S01 C00S C00N 127.5(3) . . . . ?
O00A S01 C00S C011 -53.0(4) . . . . ?
N00B S02 C00Q C00Z -83.8(3) . . . . ?
N00B S02 C00Q C013 97.9(4) . . . . ?
N00B C00H C00N C00S 173.1(3) . . . . ?
N00B C00H C00N C012 -9.5(6) . . . . ?
O00C S02 N00B C00H -67.5(3) . . . . ?
O00C S02 C00Q C00Z 162.1(3) . . . . ?
O00C S02 C00Q C013 -16.2(4) . . . . ?
N00E C00J C00K C00G 123.0(3) . . . . ?
N00E C00J C00K C00I -128.3(3) . . . . ?
N00E C00J C00K C00L -3.9(4) . . . . ?
N00E C00U C00W C00Y -171.9(4) . . . . ?
C00G S01 C00S C00N 12.1(3) . . . . ?
C00G S01 C00S C011 -168.4(3) . . . . ?
C00G C00H C00N C00S -11.6(4) . . . . ?
C00G C00H C00N C012 165.8(4) . . . . ?
C00G C00K C00L C00O 72.5(5) . . . . ?
C00G C00K C00L C00U -115.7(3) . . . . ?
C00G C00P C00R C00V -90.4(4) . . . . ?
C00G C00P C00R C010 88.3(4) . . . . ?
C00H C00G C00K C00I 90.8(3) . . . . ?
C00H C00G C00K C00J -155.1(3) . . . . ?
C00H C00G C00K C00L -40.2(4) . . . . ?
C00H C00G C00P C00M -97.1(3) . . . . ?
C00H C00G C00P C00R 30.8(4) . . . . ?
C00H C00N C00S S01 -2.1(4) . . . . ?
C00H C00N C00S C011 178.4(3) . . . . ?
C00H C00N C012 C018 -177.7(4) . . . . ?
C00I C00K C00L C00O -50.3(5) . . . . ?
C00I C00K C00L C00U 121.5(3) . . . . ?
C00I C00M C00P C00G -16.5(4) . . . . ?
C00I C00M C00P C00R -143.0(3) . . . . ?
C00J N00E C00U C00L -0.2(4) . . . . ?
C00J N00E C00U C00W 175.0(4) . . . . ?
C00J C00K C00L C00O -168.2(4) . . . . ?
C00J C00K C00L C00U 3.7(4) . . . . ?
C00K C00G C00H N00B -39.6(4) . . . . ?
C00K C00G C00H C00N 144.2(3) . . . . ?
C00K C00G C00P C00M 27.1(3) . . . . ?
C00K C00G C00P C00R 154.9(3) . . . . ?
C00K C00I C00M C00P -1.7(4) . . . . ?
C00K C00I C00T O00D 163.6(3) . . . . ?
C00K C00I C00T O00F -16.0(6) . . . . ?
C00K C00L C00O C00X 174.5(4) . . . . ?
C00K C00L C00U N00E -2.5(4) . . . . ?
C00K C00L C00U C00W -177.9(4) . . . . ?
C00L C00O C00X Cl03 179.7(3) . . . . ?
C00L C00O C00X C00Y 0.0(6) . . . . ?
C00L C00U C00W C00Y 2.8(6) . . . . ?
C00M C00I C00K C00G 19.3(4) . . . . ?
C00M C00I C00K C00J -95.2(4) . . . . ?
C00M C00I C00K C00L 151.5(3) . . . . ?
C00M C00I C00T O00D -28.1(5) . . . . ?
C00M C00I C00T O00F 152.2(4) . . . . ?
C00M C00P C00R C00V 28.5(5) . . . . ?
C00M C00P C00R C010 -152.8(3) . . . . ?
C00N C00S C011 C015 -0.6(6) . . . . ?
C00N C012 C018 C015 0.0(7) . . . . ?
C00O C00L C00U N00E 170.7(3) . . . . ?
C00O C00L C00U C00W -4.8(5) . . . . ?
C00O C00X C00Y C00W -2.1(6) . . . . ?
C00P C00G C00H N00B 76.9(3) . . . . ?
C00P C00G C00H C00N -99.3(3) . . . . ?
C00P C00G C00K C00I -27.8(3) . . . . ?
C00P C00G C00K C00J 86.3(3) . . . . ?
C00P C00G C00K C00L -158.8(3) . . . . ?
C00P C00R C00V C016 176.6(3) . . . . ?
C00P C00R C010 C01B -176.1(4) . . . . ?
C00Q S02 N00B C00H 178.3(3) . . . . ?
C00Q C00Z C01A C01C 0.0(7) . . . . ?
C00Q C013 C01D C01C -0.8(8) . . . . ?
C00R C00V C016 C019 0.9(6) . . . . ?
C00R C010 C01B C019 -1.9(7) . . . . ?
C00S S01 C00G C00H -17.1(2) . . . . ?
C00S S01 C00G C00K -144.4(2) . . . . ?
C00S S01 C00G C00P 98.7(2) . . . . ?
C00S C00N C012 C018 -0.3(6) . . . . ?
C00S C011 C015 C018 0.3(6) . . . . ?
C00T O00D C01E C01I 86.3(8) . . . . ?
C00T C00I C00K C00G -170.7(3) . . . . ?
C00T C00I C00K C00J 74.8(4) . . . . ?
C00T C00I C00K C00L -38.5(4) . . . . ?
C00T C00I C00M C00P -170.7(3) . . . . ?
C00U N00E C00J O008 -179.1(4) . . . . ?
C00U N00E C00J C00K 2.7(4) . . . . ?
C00U C00L C00O C00X 3.3(5) . . . . ?
C00U C00W C00Y C00X 0.7(6) . . . . ?
C00V C00R C010 C01B 2.6(6) . . . . ?
C00V C016 C019 C01B 0.0(7) . . . . ?
C00Z C00Q C013 C01D 1.8(7) . . . . ?
C00Z C01A C01C C01D 1.0(7) . . . . ?
C00Z C01A C01C C01F -178.4(5) . . . . ?
C010 C00R C00V C016 -2.2(6) . . . . ?
C011 C015 C018 C012 0.0(7) . . . . ?
C012 C00N C00S S01 -179.9(3) . . . . ?
C012 C00N C00S C011 0.6(5) . . . . ?
C013 C00Q C00Z C01A -1.4(6) . . . . ?
C014 N00E C00J O008 7.8(6) . . . . ?
C014 N00E C00J C00K -170.4(3) . . . . ?
C014 N00E C00U C00L 172.9(4) . . . . ?
C014 N00E C00U C00W -11.9(6) . . . . ?
C016 C019 C01B C010 0.5(8) . . . . ?
C01A C01C C01D C013 -0.6(8) . . . . ?
C01E O00D C00T O00F 1.8(6) . . . . ?
C01E O00D C00T C00I -177.9(4) . . . . ?
C01F C01C C01D C013 178.8(5) . . . . ?
