#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:26:06 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134544.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_7134544
loop_
_publ_author_name
'Maitra, Chandrima'
'Chuang, Ting-Yi'
'Yang, Tzuhsiung'
'Liu, Rai-Shung'
_publ_section_title
;
 Gold-catalyzed bicyclic annulations between 4-hydroxy-1,5-diynamides and
 nitrones for the synthesis of cyclopentene-fused isoxazole carboxamides
;
_journal_issue                   49
_journal_name_full               'Chemical Communications'
_journal_page_first              8931
_journal_page_last               8934
_journal_paper_doi               10.1039/D5CC00353A
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C33 H29 Cl N2 O4 S'
_chemical_formula_sum            'C33 H29 Cl N2 O4 S'
_chemical_formula_weight         585.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-07 deposited with the CCDC.	2025-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                110.3010(10)
_cell_angle_beta                 109.5870(10)
_cell_angle_gamma                94.9160(10)
_cell_formula_units_Z            4
_cell_length_a                   13.71300(10)
_cell_length_b                   14.02180(10)
_cell_length_c                   18.2490(2)
_cell_measurement_reflns_used    30536
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6270
_cell_measurement_theta_min      3.4430
_cell_volume                     3018.42(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     99.00 139.00   0.50    0.06    --  111.34  15.00-150.00   80
  2  ω    113.00 168.00   0.50    0.06    --  111.34  64.00 -94.00  110
  3  ω    104.00 130.00   0.50    0.06    --  111.34  15.00  30.00   52
  4  ω     99.00 132.00   0.50    0.06    --  111.34  15.00  60.00   66
  5  ω    101.00 138.00   0.50    0.06    --  111.34  15.00  90.00   74
  6  ω    100.00 133.00   0.50    0.06    --  111.34  15.00 120.00   66
  7  ω     42.00  68.00   0.50    0.06    --  111.34 -77.00 120.00   52
  8  ω     43.00  74.00   0.50    0.06    --  111.34 -77.00 150.00   62
  9  ω     38.00  76.00   0.50    0.06    --  111.34 -77.00-150.00   76
 10  ω     38.00  63.00   0.50    0.06    --  111.34 -77.00-120.00   50
 11  ω    -20.00   6.00   0.50    0.05    --   42.67 -64.00 129.00   52
 12  ω    -33.00  20.00   0.50    0.05    --   42.67 -38.00 150.00  106
 13  ω     26.00  55.00   0.50    0.05    --   42.67 -64.00 129.00   58
 14  ω     42.00  89.00   0.50    0.06    --  111.34 -95.00 -60.00   94
 15  ω      3.00  67.00   0.50    0.05    --   42.67 -99.00  30.00  128
 16  ω    -15.00  17.00   0.50    0.05    --  -42.67  38.00-180.00   64
 17  ω    -51.00  28.00   0.50    0.05    --  -42.67  64.00 -94.00  158
 18  ω    -15.00  21.00   0.50    0.05    --  -42.67  38.00 -30.00   72
 19  ω    -70.00 -37.00   0.50    0.06    -- -103.00  77.00  30.00   66
 20  ω    -71.00 -43.00   0.50    0.06    -- -103.00  77.00  60.00   56
 21  ω    -70.00 -29.00   0.50    0.06    -- -103.00  77.00 120.00   82
 22  ω    -70.00 -30.00   0.50    0.06    -- -103.00  77.00  90.00   80
 23  ω    -72.00 -47.00   0.50    0.06    -- -103.00  77.00-120.00   50
 24  ω    -70.00 -32.00   0.50    0.06    -- -103.00  77.00-150.00   76
 25  ω   -131.00-103.00   0.50    0.06    -- -103.00 -15.00-150.00   56
 26  ω   -145.00-102.00   0.50    0.06    -- -103.00 -77.00-120.00   86
 27  ω   -174.00-106.00   0.50    0.06    -- -103.00 -95.00-150.00  136
 28  ω   -174.00-137.00   0.50    0.06    -- -103.00 -64.00 129.00   74
 29  ω   -139.00-102.00   0.50    0.06    -- -103.00 -64.00 129.00   74
 30  ω      5.00  37.00   0.50    0.05    --   42.67 -99.00 -90.00   64
 31  ω    -34.00  20.00   0.50    0.05    --   42.67 -38.00 120.00  108
 32  ω    -15.00  31.00   0.50    0.05    --   42.67 -57.00 -60.00   92
 33  ω    -30.00  41.00   0.50    0.05    --   42.67 -57.00  30.00  142
 34  ω    -30.00  12.00   0.50    0.05    --   42.67 -38.00-120.00   84
 35  ω     51.00  76.00   0.50    0.05    --   42.67 -99.00 -90.00   50
 36  ω    -24.00  21.00   0.50    0.05    --   42.67 -38.00  90.00   90
 37  ω    -93.00 -68.00   0.50    0.06    -- -103.00 102.00 -34.71   50
 38  ω   -129.00-103.00   0.50    0.06    -- -103.00 -15.00 -60.00   52
 39  ω    -69.00 -34.00   0.50    0.06    -- -103.00 125.00 -90.00   70
 40  ω    -66.00 -32.00   0.50    0.06    -- -103.00  77.00 -60.00   68
 41  ω    -96.00 -70.00   0.50    0.06    -- -103.00 125.00  30.00   52
 42  ω    -97.00 -72.00   0.50    0.06    -- -103.00 115.00-164.16   50
 43  ω    -92.00 -67.00   0.50    0.06    -- -103.00  98.00 168.73   50
 44  ω   -132.00 -95.00   0.50    0.06    -- -103.00 -15.00-120.00   74
 45  ω    -60.00 -32.00   0.50    0.06    -- -103.00 114.00 154.58   56
 46  ω    -93.00 -50.00   0.50    0.06    -- -103.00 102.00 128.62   86
 47  ω    -96.00 -70.00   0.50    0.06    -- -103.00 114.00 -76.88   52
 48  ω   -162.00-115.00   0.50    0.06    -- -103.00 -30.00-120.00   94
 49  ω    -61.00 -32.00   0.50    0.06    -- -103.00 116.00 102.52   58
 50  ω   -153.00-122.00   0.50    0.06    -- -103.00 -30.00 -30.00   62
 51  ω   -118.00 -93.00   0.50    0.06    -- -103.00 -30.00 -30.00   50
 52  ω    -61.00 -35.00   0.50    0.06    -- -103.00 102.00  23.09   52
 53  ω    -93.00 -66.00   0.50    0.06    -- -103.00 102.00  23.09   54
 54  ω    -97.00 -69.00   0.50    0.06    -- -103.00 114.00 154.58   56
 55  ω    -64.00 -32.00   0.50    0.06    -- -103.00 125.00  30.00   64
 56  ω     66.00  92.00   0.50    0.06    --  111.34 -95.00  90.00   52
 57  ω     54.00  91.00   0.50    0.06    --  111.34 -95.00-120.00   74
 58  ω     41.00  92.00   0.50    0.06    --  111.34 -95.00   0.00  102
 59  ω     42.00  92.00   0.50    0.06    --  111.34 -95.00-150.00  100
 60  ω     60.00  90.00   0.50    0.06    --  111.34 -95.00 -30.00   60
 61  ω     41.00  92.00   0.50    0.06    --  111.34 -95.00 120.00  102
 62  ω     55.00  81.00   0.50    0.06    --  111.34 -95.00  30.00   52
 63  ω     67.00  92.00   0.50    0.06    --  111.34 -95.00  60.00   50
 64  ω     51.00  92.00   0.50    0.06    --  111.34 -95.00 -90.00   82
 65  ω     66.00  91.00   0.50    0.06    --  111.34 -95.00 -60.00   50
 66  ω     66.00  93.00   0.50    0.06    --  111.34 -98.00  56.33   54
 67  ω    153.00 178.00   0.50    0.06    --  111.34 125.00   0.00   50
 68  ω    101.00 139.00   0.50    0.06    --  111.34  15.00-180.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0353232000
_diffrn_orient_matrix_UB_12      0.0656322000
_diffrn_orient_matrix_UB_13      0.0696188000
_diffrn_orient_matrix_UB_21      -0.0186303000
_diffrn_orient_matrix_UB_22      -0.0950134000
_diffrn_orient_matrix_UB_23      0.0217212000
_diffrn_orient_matrix_UB_31      0.1157943000
_diffrn_orient_matrix_UB_32      0.0338350000
_diffrn_orient_matrix_UB_33      0.0651286000
_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  0.0243
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43959
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.233
_diffrn_reflns_theta_min         3.452
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         12106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0339
_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)+(0.0304P)²+2.3675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11379
_reflns_number_total             12106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc00353a2.cif
_cod_data_source_block           240644lt_auto
_cod_depositor_comments
'Adding full bibliography for 7134542--7134544.cif.'
_cod_original_cell_volume        3018.42(5)
_cod_database_code               7134544
_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   0.759
_shelx_estimated_absorpt_t_min   0.705
_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:
 C2(H2), C5(H5), C7(H7), C43(H43), C46(H46), C48(H48)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C47(H47A,H47B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C36(H36),
  C37(H37), C39(H39), C40(H40), C52(H52), C53(H53), C54(H54), C55(H55),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66),
  C67(H67), C68(H68), C77(H77), C78(H78), C80(H80), C81(H81)
2.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C74(H74A,H74B,H74C), C82(H82A,H82B,
 H82C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.861
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl15 Cl 0.95581(3) 0.18745(3) 0.65458(3) 0.03015(9) Uani 1 1 d . . . . .
S30 S 0.58454(3) 0.75584(3) 0.79972(2) 0.01702(8) Uani 1 1 d . . . . .
O8 O 0.68482(8) 0.33578(7) 0.61125(6) 0.0154(2) Uani 1 1 d . . . . .
O31 O 0.57941(9) 0.86017(9) 0.80730(7) 0.0248(2) Uani 1 1 d . . . . .
O32 O 0.52049(8) 0.66978(8) 0.72190(6) 0.0199(2) Uani 1 1 d . . . . .
O34 O 0.84888(8) 0.67373(8) 0.84675(7) 0.0213(2) Uani 1 1 d . . . . .
N1 N 0.77343(9) 0.28868(9) 0.64144(7) 0.0150(2) Uani 1 1 d . . . . .
N29 N 0.71258(10) 0.75205(9) 0.82203(8) 0.0182(2) Uani 1 1 d . . . . .
C2 C 0.79196(11) 0.31519(11) 0.73466(9) 0.0150(3) Uani 1 1 d . . . . .
H2 H 0.869012 0.324591 0.768837 0.018 Uiso 1 1 calc R U . . .
C3 C 0.76146(11) 0.41887(11) 0.75589(9) 0.0146(3) Uani 1 1 d . . . . .
C4 C 0.73645(11) 0.48307(11) 0.81719(9) 0.0151(3) Uani 1 1 d . . . . .
C5 C 0.67759(11) 0.55730(11) 0.78462(9) 0.0147(3) Uani 1 1 d . . . . .
H5 H 0.614528 0.564475 0.800270 0.018 Uiso 1 1 calc R U . . .
C6 C 0.64168(11) 0.50256(11) 0.68622(9) 0.0157(3) Uani 1 1 d . . . . .
H6A H 0.569612 0.456519 0.659404 0.019 Uiso 1 1 calc R U . . .
H6B H 0.642287 0.554427 0.660785 0.019 Uiso 1 1 calc R U . . .
C7 C 0.72509(11) 0.43964(11) 0.67697(9) 0.0147(3) Uani 1 1 d . . . . .
H7 H 0.785174 0.479349 0.672177 0.018 Uiso 1 1 calc R U . . .
C9 C 0.74404(12) 0.18016(11) 0.58770(9) 0.0164(3) Uani 1 1 d . . . . .
C10 C 0.82377(12) 0.12415(12) 0.58873(10) 0.0208(3) Uani 1 1 d . . . . .
C11 C 0.80011(14) 0.01821(13) 0.53796(11) 0.0257(3) Uani 1 1 d . . . . .
H11 H 0.855034 -0.019007 0.540533 0.031 Uiso 1 1 calc R U . . .
C12 C 0.69595(14) -0.03280(12) 0.48359(10) 0.0258(3) Uani 1 1 d . . . . .
H12 H 0.679142 -0.105062 0.448270 0.031 Uiso 1 1 calc R U . . .
C13 C 0.61635(13) 0.02211(12) 0.48098(10) 0.0221(3) Uani 1 1 d . . . . .
H13 H 0.545042 -0.012612 0.443142 0.027 Uiso 1 1 calc R U . . .
C14 C 0.63987(12) 0.12716(12) 0.53305(9) 0.0183(3) Uani 1 1 d . . . . .
H14 H 0.584271 0.163418 0.531441 0.022 Uiso 1 1 calc R U . . .
C16 C 0.72510(11) 0.23404(11) 0.74604(8) 0.0148(3) Uani 1 1 d . . . . .
C17 C 0.77119(12) 0.15858(11) 0.76925(9) 0.0174(3) Uani 1 1 d . . . . .
H17 H 0.844729 0.161780 0.781641 0.021 Uiso 1 1 calc R U . . .
C18 C 0.71001(13) 0.07883(12) 0.77431(9) 0.0205(3) Uani 1 1 d . . . . .
H18 H 0.742312 0.028667 0.791492 0.025 Uiso 1 1 calc R U . . .
C19 C 0.60204(13) 0.07184(12) 0.75447(9) 0.0204(3) Uani 1 1 d . . . . .
H19 H 0.560215 0.016530 0.757191 0.024 Uiso 1 1 calc R U . . .
C20 C 0.55553(12) 0.14621(12) 0.73061(9) 0.0193(3) Uani 1 1 d . . . . .
H20 H 0.481570 0.141622 0.716789 0.023 Uiso 1 1 calc R U . . .
C21 C 0.61653(12) 0.22714(11) 0.72687(9) 0.0179(3) Uani 1 1 d . . . . .
H21 H 0.584288 0.278222 0.711161 0.021 Uiso 1 1 calc R U . . .
C22 C 0.75880(12) 0.48798(11) 0.90332(9) 0.0168(3) Uani 1 1 d . . . . .
C23 C 0.83908(13) 0.44420(13) 0.94083(10) 0.0241(3) Uani 1 1 d . . . . .
H23 H 0.878129 0.409434 0.909749 0.029 Uiso 1 1 calc R U . . .
C24 C 0.86239(14) 0.45090(13) 1.02284(10) 0.0282(4) Uani 1 1 d . . . . .
H24 H 0.916793 0.420292 1.047138 0.034 Uiso 1 1 calc R U . . .
C25 C 0.80680(14) 0.50202(13) 1.06966(10) 0.0276(3) Uani 1 1 d . . . . .
H25 H 0.823117 0.506809 1.125870 0.033 Uiso 1 1 calc R U . . .
C26 C 0.72745(14) 0.54583(13) 1.03348(10) 0.0263(3) Uani 1 1 d . . . . .
H26 H 0.689129 0.581027 1.065089 0.032 Uiso 1 1 calc R U . . .
C27 C 0.70332(12) 0.53873(12) 0.95109(10) 0.0205(3) Uani 1 1 d . . . . .
H27 H 0.648285 0.568843 0.926962 0.025 Uiso 1 1 calc R U . . .
C28 C 0.75318(11) 0.66344(11) 0.82054(9) 0.0155(3) Uani 1 1 d . . . . .
C33 C 0.79203(13) 0.85005(12) 0.85459(11) 0.0250(3) Uani 1 1 d . . . . .
H33A H 0.755668 0.905674 0.848312 0.037 Uiso 1 1 calc R U . . .
H33B H 0.837650 0.840255 0.822401 0.037 Uiso 1 1 calc R U . . .
H33C H 0.835605 0.869394 0.914703 0.037 Uiso 1 1 calc R U . . .
C35 C 0.55700(12) 0.73667(11) 0.88200(9) 0.0180(3) Uani 1 1 d . . . . .
C36 C 0.46003(12) 0.67303(12) 0.86146(10) 0.0214(3) Uani 1 1 d . . . . .
H36 H 0.411175 0.638155 0.804089 0.026 Uiso 1 1 calc R U . . .
C37 C 0.43605(14) 0.66149(13) 0.92662(11) 0.0259(3) Uani 1 1 d . . . . .
H37 H 0.369994 0.618250 0.913236 0.031 Uiso 1 1 calc R U . . .
C38 C 0.50678(14) 0.71195(13) 1.01103(10) 0.0255(3) Uani 1 1 d . . . . .
C39 C 0.60365(14) 0.77542(12) 1.02967(10) 0.0250(3) Uani 1 1 d . . . . .
H39 H 0.652795 0.810041 1.086970 0.030 Uiso 1 1 calc R U . . .
C40 C 0.62905(13) 0.78859(12) 0.96597(10) 0.0227(3) Uani 1 1 d . . . . .
H40 H 0.694725 0.832440 0.979324 0.027 Uiso 1 1 calc R U . . .
C41 C 0.48088(17) 0.69815(16) 1.08127(12) 0.0360(4) Uani 1 1 d . . . . .
H41A H 0.506500 0.638617 1.090785 0.054 Uiso 1 1 calc R U . . .
H41B H 0.403728 0.685283 1.065214 0.054 Uiso 1 1 calc R U . . .
H41C H 0.515561 0.761572 1.133466 0.054 Uiso 1 1 calc R U . . .
Cl56 Cl 0.90679(3) 0.77035(3) 0.66534(2) 0.02616(9) Uani 1 1 d . . . . .
S71 S 0.72509(3) 0.02173(3) 0.27860(2) 0.01873(8) Uani 1 1 d . . . . .
O49 O 0.68406(8) 0.46580(7) 0.50270(6) 0.0156(2) Uani 1 1 d . . . . .
O72 O 0.74030(10) -0.08152(8) 0.26600(7) 0.0283(3) Uani 1 1 d . . . . .
O73 O 0.63712(8) 0.05224(8) 0.29798(7) 0.0230(2) Uani 1 1 d . . . . .
O75 O 0.92948(9) 0.25901(9) 0.46067(7) 0.0248(2) Uani 1 1 d . . . . .
N42 N 0.76229(9) 0.56606(9) 0.54360(7) 0.0152(2) Uani 1 1 d . . . . .
N70 N 0.83727(10) 0.10281(9) 0.35669(8) 0.0183(2) Uani 1 1 d . . . . .
C43 C 0.81799(11) 0.56198(11) 0.48288(9) 0.0142(3) Uani 1 1 d . . . . .
H43 H 0.894439 0.599196 0.516268 0.017 Uiso 1 1 calc R U . . .
C44 C 0.80955(10) 0.44635(11) 0.44516(9) 0.0140(3) Uani 1 1 d . . . . .
C45 C 0.82084(11) 0.37700(11) 0.37852(9) 0.0140(3) Uani 1 1 d . . . . .
C46 C 0.76706(11) 0.26691(11) 0.36244(9) 0.0141(3) Uani 1 1 d . . . . .
H46 H 0.723513 0.225487 0.300649 0.017 Uiso 1 1 calc R U . . .
C47 C 0.69504(11) 0.28820(11) 0.41431(9) 0.0150(3) Uani 1 1 d . . . . .
H47A H 0.622355 0.287788 0.378518 0.018 Uiso 1 1 calc R U . . .
H47B H 0.690776 0.235670 0.438645 0.018 Uiso 1 1 calc R U . . .
C48 C 0.75193(11) 0.39624(11) 0.48368(9) 0.0143(3) Uani 1 1 d . . . . .
H48 H 0.802232 0.392090 0.536196 0.017 Uiso 1 1 calc R U . . .
C50 C 0.70863(11) 0.64795(11) 0.56081(9) 0.0157(3) Uani 1 1 d . . . . .
C51 C 0.76874(12) 0.74878(12) 0.61609(9) 0.0194(3) Uani 1 1 d . . . . .
C52 C 0.72131(13) 0.83242(12) 0.63451(10) 0.0238(3) Uani 1 1 d . . . . .
H52 H 0.763853 0.900915 0.670303 0.029 Uiso 1 1 calc R U . . .
C53 C 0.61133(13) 0.81579(12) 0.60044(10) 0.0241(3) Uani 1 1 d . . . . .
H53 H 0.578123 0.872659 0.613361 0.029 Uiso 1 1 calc R U . . .
C54 C 0.55019(12) 0.71556(12) 0.54739(10) 0.0214(3) Uani 1 1 d . . . . .
H54 H 0.474844 0.703688 0.524842 0.026 Uiso 1 1 calc R U . . .
C55 C 0.59832(12) 0.63264(12) 0.52706(9) 0.0180(3) Uani 1 1 d . . . . .
H55 H 0.555625 0.564624 0.489717 0.022 Uiso 1 1 calc R U . . .
C57 C 0.76732(11) 0.60643(11) 0.41790(9) 0.0146(3) Uani 1 1 d . . . . .
C58 C 0.82204(12) 0.69743(11) 0.42159(10) 0.0188(3) Uani 1 1 d . . . . .
H58 H 0.890872 0.731335 0.464784 0.023 Uiso 1 1 calc R U . . .
C59 C 0.77696(13) 0.73926(12) 0.36264(10) 0.0226(3) Uani 1 1 d . . . . .
H59 H 0.815540 0.800813 0.365312 0.027 Uiso 1 1 calc R U . . .
C60 C 0.67627(13) 0.69155(13) 0.30024(10) 0.0229(3) Uani 1 1 d . . . . .
H60 H 0.645359 0.720312 0.260191 0.027 Uiso 1 1 calc R U . . .
C61 C 0.62045(12) 0.60109(12) 0.29645(10) 0.0219(3) Uani 1 1 d . . . . .
H61 H 0.551043 0.568309 0.253845 0.026 Uiso 1 1 calc R U . . .
C62 C 0.66564(12) 0.55836(12) 0.35464(9) 0.0182(3) Uani 1 1 d . . . . .
H62 H 0.627223 0.496297 0.351355 0.022 Uiso 1 1 calc R U . . .
C63 C 0.87545(11) 0.39680(11) 0.32646(9) 0.0149(3) Uani 1 1 d . . . . .
C64 C 0.85914(12) 0.32181(12) 0.24671(9) 0.0198(3) Uani 1 1 d . . . . .
H64 H 0.810409 0.256670 0.224599 0.024 Uiso 1 1 calc R U . . .
C65 C 0.91321(13) 0.34119(13) 0.19935(10) 0.0228(3) Uani 1 1 d . . . . .
H65 H 0.902084 0.288921 0.145673 0.027 Uiso 1 1 calc R U . . .
C66 C 0.98335(12) 0.43648(12) 0.23002(10) 0.0204(3) Uani 1 1 d . . . . .
H66 H 1.020444 0.449547 0.197631 0.024 Uiso 1 1 calc R U . . .
C67 C 0.99898(11) 0.51276(12) 0.30854(10) 0.0188(3) Uani 1 1 d . . . . .
H67 H 1.045277 0.578924 0.329086 0.023 Uiso 1 1 calc R U . . .
C68 C 0.94719(11) 0.49256(11) 0.35699(9) 0.0171(3) Uani 1 1 d . . . . .
H68 H 0.960483 0.544200 0.411476 0.021 Uiso 1 1 calc R U . . .
C69 C 0.85037(11) 0.21129(11) 0.39736(9) 0.0155(3) Uani 1 1 d . . . . .
C74 C 0.92671(13) 0.05878(13) 0.39294(11) 0.0252(3) Uani 1 1 d . . . . .
H74A H 0.934638 0.067702 0.450487 0.038 Uiso 1 1 calc R U . . .
H74B H 0.992432 0.095238 0.394968 0.038 Uiso 1 1 calc R U . . .
H74C H 0.912270 -0.015751 0.357350 0.038 Uiso 1 1 calc R U . . .
C76 C 0.71970(12) 0.04407(11) 0.18801(9) 0.0181(3) Uani 1 1 d . . . . .
C77 C 0.62870(12) 0.06878(11) 0.14302(10) 0.0199(3) Uani 1 1 d . . . . .
H77 H 0.570481 0.072320 0.160230 0.024 Uiso 1 1 calc R U . . .
C78 C 0.62449(13) 0.08813(12) 0.07268(10) 0.0221(3) Uani 1 1 d . . . . .
H78 H 0.562476 0.104641 0.041404 0.026 Uiso 1 1 calc R U . . .
C79 C 0.70926(13) 0.08384(12) 0.04696(10) 0.0230(3) Uani 1 1 d . . . . .
C80 C 0.79872(13) 0.05622(12) 0.09220(10) 0.0242(3) Uani 1 1 d . . . . .
H80 H 0.856443 0.051217 0.074430 0.029 Uiso 1 1 calc R U . . .
C81 C 0.80435(12) 0.03612(12) 0.16238(10) 0.0222(3) Uani 1 1 d . . . . .
H81 H 0.865212 0.017158 0.192593 0.027 Uiso 1 1 calc R U . . .
C82 C 0.70457(16) 0.11061(15) -0.02700(11) 0.0340(4) Uani 1 1 d . . . . .
H82A H 0.711940 0.186086 -0.010348 0.051 Uiso 1 1 calc R U . . .
H82B H 0.636205 0.073579 -0.074577 0.051 Uiso 1 1 calc R U . . .
H82C H 0.762514 0.089615 -0.044234 0.051 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
O31 S30 N29 105.53(6) . . ?
O31 S30 C35 108.70(7) . . ?
O32 S30 O31 119.66(7) . . ?
O32 S30 N29 109.02(6) . . ?
O32 S30 C35 107.98(7) . . ?
N29 S30 C35 105.03(7) . . ?
C7 O8 N1 99.38(9) . . ?
O8 N1 C2 104.26(10) . . ?
C9 N1 O8 108.09(10) . . ?
C9 N1 C2 115.81(11) . . ?
C28 N29 S30 124.78(10) . . ?
C28 N29 C33 115.81(12) . . ?
C33 N29 S30 119.07(10) . . ?
N1 C2 H2 110.1 . . ?
C3 C2 N1 99.29(10) . . ?
C3 C2 H2 110.1 . . ?
C3 C2 C16 113.86(12) . . ?
C16 C2 N1 112.85(11) . . ?
C16 C2 H2 110.1 . . ?
C4 C3 C2 137.22(13) . . ?
C4 C3 C7 112.68(12) . . ?
C7 C3 C2 108.03(11) . . ?
C3 C4 C5 108.75(12) . . ?
C3 C4 C22 129.06(13) . . ?
C22 C4 C5 122.19(12) . . ?
C4 C5 H5 110.7 . . ?
C4 C5 C6 103.62(11) . . ?
C6 C5 H5 110.7 . . ?
C28 C5 C4 109.74(11) . . ?
C28 C5 H5 110.7 . . ?
C28 C5 C6 111.29(11) . . ?
C5 C6 H6A 111.2 . . ?
C5 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
C7 C6 C5 102.66(11) . . ?
C7 C6 H6A 111.2 . . ?
C7 C6 H6B 111.2 . . ?
O8 C7 C3 102.23(11) . . ?
O8 C7 C6 115.23(11) . . ?
O8 C7 H7 111.6 . . ?
C3 C7 C6 103.98(11) . . ?
C3 C7 H7 111.6 . . ?
C6 C7 H7 111.6 . . ?
C10 C9 N1 118.64(13) . . ?
C14 C9 N1 123.28(13) . . ?
C14 C9 C10 118.07(13) . . ?
C9 C10 Cl15 119.87(12) . . ?
C11 C10 Cl15 118.80(12) . . ?
C11 C10 C9 121.33(15) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.59(15) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.67(15) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.58(15) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.72(14) . . ?
C13 C14 H14 119.6 . . ?
C17 C16 C2 118.92(13) . . ?
C17 C16 C21 119.03(13) . . ?
C21 C16 C2 121.81(12) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.24(14) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.47(14) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.55(14) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.29(14) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.41(14) . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C4 120.59(14) . . ?
C27 C22 C4 121.48(13) . . ?
C27 C22 C23 117.90(14) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.88(15) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.53(15) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.22(15) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.47(15) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.00(14) . . ?
C26 C27 H27 119.5 . . ?
O34 C28 N29 118.17(13) . . ?
O34 C28 C5 121.81(13) . . ?
N29 C28 C5 120.00(12) . . ?
N29 C33 H33A 109.5 . . ?
N29 C33 H33B 109.5 . . ?
N29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C35 S30 118.52(11) . . ?
C36 C35 C40 121.15(14) . . ?
C40 C35 S30 120.26(12) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.67(14) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.41(15) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C39 118.58(15) . . ?
C37 C38 C41 121.16(16) . . ?
C39 C38 C41 120.25(16) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.07(15) . . ?
C40 C39 H39 119.5 . . ?
C35 C40 H40 120.4 . . ?
C39 C40 C35 119.11(15) . . ?
C39 C40 H40 120.4 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O72 S71 N70 105.95(7) . . ?
O72 S71 C76 108.45(7) . . ?
O73 S71 O72 119.87(7) . . ?
O73 S71 N70 108.62(6) . . ?
O73 S71 C76 108.03(7) . . ?
N70 S71 C76 104.97(7) . . ?
C48 O49 N42 99.25(9) . . ?
O49 N42 C43 105.14(10) . . ?
C50 N42 O49 108.56(10) . . ?
C50 N42 C43 116.27(11) . . ?
C69 N70 S71 124.51(10) . . ?
C69 N70 C74 116.01(12) . . ?
C74 N70 S71 119.17(10) . . ?
N42 C43 H43 109.6 . . ?
C44 C43 N42 99.23(10) . . ?
C44 C43 H43 109.6 . . ?
C44 C43 C57 114.00(11) . . ?
C57 C43 N42 114.48(11) . . ?
C57 C43 H43 109.6 . . ?
C45 C44 C43 137.60(13) . . ?
C45 C44 C48 112.67(12) . . ?
C48 C44 C43 108.25(11) . . ?
C44 C45 C46 109.00(12) . . ?
C44 C45 C63 128.10(13) . . ?
C63 C45 C46 122.90(12) . . ?
C45 C46 H46 111.0 . . ?
C45 C46 C47 103.30(11) . . ?
C47 C46 H46 111.0 . . ?
C69 C46 C45 110.17(11) . . ?
C69 C46 H46 111.0 . . ?
C69 C46 C47 109.97(11) . . ?
C46 C47 H47A 111.2 . . ?
C46 C47 H47B 111.2 . . ?
H47A C47 H47B 109.1 . . ?
C48 C47 C46 102.92(11) . . ?
C48 C47 H47A 111.2 . . ?
C48 C47 H47B 111.2 . . ?
O49 C48 C44 102.40(10) . . ?
O49 C48 C47 115.41(11) . . ?
O49 C48 H48 111.5 . . ?
C44 C48 C47 104.04(11) . . ?
C44 C48 H48 111.5 . . ?
C47 C48 H48 111.5 . . ?
C51 C50 N42 118.63(13) . . ?
C55 C50 N42 123.31(13) . . ?
C55 C50 C51 118.03(13) . . ?
C50 C51 Cl56 119.69(11) . . ?
C52 C51 Cl56 118.82(12) . . ?
C52 C51 C50 121.48(14) . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.70(15) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.56(14) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.44(14) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 H55 119.6 . . ?
C54 C55 C50 120.72(14) . . ?
C54 C55 H55 119.6 . . ?
C58 C57 C43 119.87(13) . . ?
C58 C57 C62 118.89(13) . . ?
C62 C57 C43 121.23(13) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.69(14) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.23(14) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 120.2 . . ?
C59 C60 C61 119.56(14) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.42(14) . . ?
C62 C61 H61 119.8 . . ?
C57 C62 H62 119.9 . . ?
C61 C62 C57 120.20(14) . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C45 121.80(13) . . ?
C64 C63 C68 118.16(13) . . ?
C68 C63 C45 120.03(13) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 120.91(14) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.33(14) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 120.2 . . ?
C65 C66 C67 119.52(14) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.24(14) . . ?
C68 C67 H67 119.9 . . ?
C63 C68 H68 119.6 . . ?
C67 C68 C63 120.79(13) . . ?
C67 C68 H68 119.6 . . ?
O75 C69 N70 118.00(13) . . ?
O75 C69 C46 121.07(13) . . ?
N70 C69 C46 120.93(12) . . ?
N70 C74 H74A 109.5 . . ?
N70 C74 H74B 109.5 . . ?
N70 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C77 C76 S71 118.44(12) . . ?
C81 C76 S71 120.35(12) . . ?
C81 C76 C77 121.21(14) . . ?
C76 C77 H77 120.6 . . ?
C78 C77 C76 118.82(14) . . ?
C78 C77 H77 120.6 . . ?
C77 C78 H78 119.4 . . ?
C77 C78 C79 121.28(14) . . ?
C79 C78 H78 119.4 . . ?
C78 C79 C80 118.61(15) . . ?
C78 C79 C82 120.03(15) . . ?
C80 C79 C82 121.35(16) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 C79 121.02(15) . . ?
C81 C80 H80 119.5 . . ?
C76 C81 H81 120.5 . . ?
C80 C81 C76 119.01(14) . . ?
C80 C81 H81 120.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 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
Cl15 C10 1.7424(16) . ?
S30 O31 1.4311(11) . ?
S30 O32 1.4273(11) . ?
S30 N29 1.6742(13) . ?
S30 C35 1.7641(15) . ?
O8 N1 1.4687(15) . ?
O8 C7 1.4389(16) . ?
O34 C28 1.2126(18) . ?
N1 C2 1.5337(17) . ?
N1 C9 1.4262(18) . ?
N29 C28 1.4000(18) . ?
N29 C33 1.4734(19) . ?
C2 H2 1.0000 . ?
C2 C3 1.5035(19) . ?
C2 C16 1.5137(19) . ?
C3 C4 1.338(2) . ?
C3 C7 1.4974(19) . ?
C4 C5 1.5295(19) . ?
C4 C22 1.4722(19) . ?
C5 H5 1.0000 . ?
C5 C6 1.5628(19) . ?
C5 C28 1.5239(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5213(19) . ?
C7 H7 1.0000 . ?
C9 C10 1.399(2) . ?
C9 C14 1.391(2) . ?
C10 C11 1.390(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(2) . ?
C14 H14 0.9500 . ?
C16 C17 1.394(2) . ?
C16 C21 1.397(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(2) . ?
C22 C27 1.397(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(2) . ?
C27 H27 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 C36 1.391(2) . ?
C35 C40 1.394(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(2) . ?
C38 C39 1.399(2) . ?
C38 C41 1.507(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(2) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Cl56 C51 1.7480(15) . ?
S71 O72 1.4301(11) . ?
S71 O73 1.4258(12) . ?
S71 N70 1.6720(13) . ?
S71 C76 1.7658(15) . ?
O49 N42 1.4700(15) . ?
O49 C48 1.4406(16) . ?
O75 C69 1.2076(18) . ?
N42 C43 1.5315(17) . ?
N42 C50 1.4171(18) . ?
N70 C69 1.4061(18) . ?
N70 C74 1.4807(18) . ?
C43 H43 1.0000 . ?
C43 C44 1.5020(19) . ?
C43 C57 1.5205(19) . ?
C44 C45 1.334(2) . ?
C44 C48 1.4940(19) . ?
C45 C46 1.5358(18) . ?
C45 C63 1.4713(19) . ?
C46 H46 1.0000 . ?
C46 C47 1.5626(18) . ?
C46 C69 1.5261(19) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.5201(19) . ?
C48 H48 1.0000 . ?
C50 C51 1.396(2) . ?
C50 C55 1.393(2) . ?
C51 C52 1.384(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(2) . ?
C55 H55 0.9500 . ?
C57 C58 1.392(2) . ?
C57 C62 1.397(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.392(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.382(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.398(2) . ?
C63 C68 1.403(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.389(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.391(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(2) . ?
C68 H68 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C76 C77 1.391(2) . ?
C76 C81 1.389(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.385(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.390(2) . ?
C79 C80 1.400(2) . ?
C79 C82 1.505(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.383(2) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
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
Cl15 C10 C11 C12 -178.33(13) . . . . ?
S30 N29 C28 O34 -172.21(11) . . . . ?
S30 N29 C28 C5 9.28(19) . . . . ?
S30 C35 C36 C37 -177.16(12) . . . . ?
S30 C35 C40 C39 177.46(12) . . . . ?
O8 N1 C2 C3 -32.20(12) . . . . ?
O8 N1 C2 C16 88.71(12) . . . . ?
O8 N1 C9 C10 163.16(12) . . . . ?
O8 N1 C9 C14 -15.81(18) . . . . ?
O31 S30 N29 C28 -178.74(12) . . . . ?
O31 S30 N29 C33 8.22(13) . . . . ?
O31 S30 C35 C36 107.99(13) . . . . ?
O31 S30 C35 C40 -68.89(14) . . . . ?
O32 S30 N29 C28 -49.01(13) . . . . ?
O32 S30 N29 C33 137.94(12) . . . . ?
O32 S30 C35 C36 -23.24(14) . . . . ?
O32 S30 C35 C40 159.87(12) . . . . ?
N1 O8 C7 C3 -47.49(12) . . . . ?
N1 O8 C7 C6 -159.54(11) . . . . ?
N1 C2 C3 C4 164.15(16) . . . . ?
N1 C2 C3 C7 2.59(13) . . . . ?
N1 C2 C16 C17 98.76(14) . . . . ?
N1 C2 C16 C21 -75.59(16) . . . . ?
N1 C9 C10 Cl15 -0.21(19) . . . . ?
N1 C9 C10 C11 179.85(14) . . . . ?
N1 C9 C14 C13 178.62(13) . . . . ?
N29 S30 C35 C36 -139.46(12) . . . . ?
N29 S30 C35 C40 43.65(14) . . . . ?
C2 N1 C9 C10 -80.36(16) . . . . ?
C2 N1 C9 C14 100.67(16) . . . . ?
C2 C3 C4 C5 -160.84(15) . . . . ?
C2 C3 C4 C22 19.5(3) . . . . ?
C2 C3 C7 O8 28.20(14) . . . . ?
C2 C3 C7 C6 148.42(11) . . . . ?
C2 C16 C17 C18 -175.44(13) . . . . ?
C2 C16 C21 C20 174.13(13) . . . . ?
C3 C2 C16 C17 -149.04(13) . . . . ?
C3 C2 C16 C21 36.61(18) . . . . ?
C3 C4 C5 C6 17.38(15) . . . . ?
C3 C4 C5 C28 -101.55(13) . . . . ?
C3 C4 C22 C23 19.8(2) . . . . ?
C3 C4 C22 C27 -162.09(15) . . . . ?
C4 C3 C7 O8 -138.34(12) . . . . ?
C4 C3 C7 C6 -18.12(15) . . . . ?
C4 C5 C6 C7 -27.16(13) . . . . ?
C4 C5 C28 O34 21.25(18) . . . . ?
C4 C5 C28 N29 -160.30(12) . . . . ?
C4 C22 C23 C24 178.33(15) . . . . ?
C4 C22 C27 C26 -177.89(14) . . . . ?
C5 C4 C22 C23 -159.78(14) . . . . ?
C5 C4 C22 C27 18.3(2) . . . . ?
C5 C6 C7 O8 138.15(11) . . . . ?
C5 C6 C7 C3 27.13(13) . . . . ?
C6 C5 C28 O34 -92.85(16) . . . . ?
C6 C5 C28 N29 85.60(15) . . . . ?
C7 O8 N1 C2 50.94(11) . . . . ?
C7 O8 N1 C9 174.69(10) . . . . ?
C7 C3 C4 C5 0.14(16) . . . . ?
C7 C3 C4 C22 -179.51(13) . . . . ?
C9 N1 C2 C3 -150.81(12) . . . . ?
C9 N1 C2 C16 -29.90(16) . . . . ?
C9 C10 C11 C12 1.6(2) . . . . ?
C10 C9 C14 C13 -0.4(2) . . . . ?
C10 C11 C12 C13 -0.6(2) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C12 C13 C14 C9 1.3(2) . . . . ?
C14 C9 C10 Cl15 178.81(11) . . . . ?
C14 C9 C10 C11 -1.1(2) . . . . ?
C16 C2 C3 C4 44.0(2) . . . . ?
C16 C2 C3 C7 -117.59(13) . . . . ?
C16 C17 C18 C19 1.5(2) . . . . ?
C17 C16 C21 C20 -0.2(2) . . . . ?
C17 C18 C19 C20 -0.9(2) . . . . ?
C18 C19 C20 C21 -0.2(2) . . . . ?
C19 C20 C21 C16 0.8(2) . . . . ?
C21 C16 C17 C18 -0.9(2) . . . . ?
C22 C4 C5 C6 -162.94(12) . . . . ?
C22 C4 C5 C28 78.12(16) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C23 C22 C27 C26 0.2(2) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C25 C26 C27 C22 -0.4(3) . . . . ?
C27 C22 C23 C24 0.2(2) . . . . ?
C28 C5 C6 C7 90.71(13) . . . . ?
C33 N29 C28 O34 1.0(2) . . . . ?
C33 N29 C28 C5 -177.47(13) . . . . ?
C35 S30 N29 C28 66.49(13) . . . . ?
C35 S30 N29 C33 -106.55(12) . . . . ?
C35 C36 C37 C38 -0.1(2) . . . . ?
C36 C35 C40 C39 0.7(2) . . . . ?
C36 C37 C38 C39 0.1(2) . . . . ?
C36 C37 C38 C41 -179.28(16) . . . . ?
C37 C38 C39 C40 0.3(2) . . . . ?
C38 C39 C40 C35 -0.7(2) . . . . ?
C40 C35 C36 C37 -0.3(2) . . . . ?
C41 C38 C39 C40 179.66(16) . . . . ?
Cl56 C51 C52 C53 -175.78(12) . . . . ?
S71 N70 C69 O75 169.47(11) . . . . ?
S71 N70 C69 C46 -10.54(19) . . . . ?
S71 C76 C77 C78 178.95(11) . . . . ?
S71 C76 C81 C80 -178.65(12) . . . . ?
O49 N42 C43 C44 -30.39(12) . . . . ?
O49 N42 C43 C57 91.39(12) . . . . ?
O49 N42 C50 C51 165.78(12) . . . . ?
O49 N42 C50 C55 -12.46(18) . . . . ?
O72 S71 N70 C69 -170.42(12) . . . . ?
O72 S71 N70 C74 2.95(14) . . . . ?
O72 S71 C76 C77 121.12(12) . . . . ?
O72 S71 C76 C81 -58.36(14) . . . . ?
O73 S71 N70 C69 -40.42(14) . . . . ?
O73 S71 N70 C74 132.95(12) . . . . ?
O73 S71 C76 C77 -10.24(13) . . . . ?
O73 S71 C76 C81 170.29(12) . . . . ?
N42 O49 C48 C44 -47.04(11) . . . . ?
N42 O49 C48 C47 -159.34(11) . . . . ?
N42 C43 C44 C45 165.21(16) . . . . ?
N42 C43 C44 C48 0.82(13) . . . . ?
N42 C43 C57 C58 113.07(14) . . . . ?
N42 C43 C57 C62 -66.11(17) . . . . ?
N42 C50 C51 Cl56 -2.45(19) . . . . ?
N42 C50 C51 C52 178.99(14) . . . . ?
N42 C50 C55 C54 178.86(13) . . . . ?
N70 S71 C76 C77 -125.99(12) . . . . ?
N70 S71 C76 C81 54.53(13) . . . . ?
C43 N42 C50 C51 -75.99(16) . . . . ?
C43 N42 C50 C55 105.76(15) . . . . ?
C43 C44 C45 C46 -162.51(15) . . . . ?
C43 C44 C45 C63 18.0(3) . . . . ?
C43 C44 C48 O49 29.27(13) . . . . ?
C43 C44 C48 C47 149.80(11) . . . . ?
C43 C57 C58 C59 179.97(13) . . . . ?
C43 C57 C62 C61 179.31(13) . . . . ?
C44 C43 C57 C58 -133.63(14) . . . . ?
C44 C43 C57 C62 47.18(18) . . . . ?
C44 C45 C46 C47 16.08(14) . . . . ?
C44 C45 C46 C69 -101.36(13) . . . . ?
C44 C45 C63 C64 -163.63(14) . . . . ?
C44 C45 C63 C68 17.2(2) . . . . ?
C45 C44 C48 O49 -139.39(12) . . . . ?
C45 C44 C48 C47 -18.87(15) . . . . ?
C45 C46 C47 C48 -26.32(13) . . . . ?
C45 C46 C69 O75 33.95(18) . . . . ?
C45 C46 C69 N70 -146.05(13) . . . . ?
C45 C63 C64 C65 -178.60(14) . . . . ?
C45 C63 C68 C67 -179.67(13) . . . . ?
C46 C45 C63 C64 16.9(2) . . . . ?
C46 C45 C63 C68 -162.24(13) . . . . ?
C46 C47 C48 O49 138.46(11) . . . . ?
C46 C47 C48 C44 27.12(13) . . . . ?
C47 C46 C69 O75 -79.27(16) . . . . ?
C47 C46 C69 N70 100.73(15) . . . . ?
C48 O49 N42 C43 49.50(11) . . . . ?
C48 O49 N42 C50 174.57(10) . . . . ?
C48 C44 C45 C46 1.41(16) . . . . ?
C48 C44 C45 C63 -178.10(13) . . . . ?
C50 N42 C43 C44 -150.48(11) . . . . ?
C50 N42 C43 C57 -28.70(16) . . . . ?
C50 C51 C52 C53 2.8(2) . . . . ?
C51 C50 C55 C54 0.6(2) . . . . ?
C51 C52 C53 C54 -0.8(2) . . . . ?
C52 C53 C54 C55 -1.2(2) . . . . ?
C53 C54 C55 C50 1.3(2) . . . . ?
C55 C50 C51 Cl56 175.89(11) . . . . ?
C55 C50 C51 C52 -2.7(2) . . . . ?
C57 C43 C44 C45 43.1(2) . . . . ?
C57 C43 C44 C48 -121.31(12) . . . . ?
C57 C58 C59 C60 0.9(2) . . . . ?
C58 C57 C62 C61 0.1(2) . . . . ?
C58 C59 C60 C61 -0.3(2) . . . . ?
C59 C60 C61 C62 -0.4(2) . . . . ?
C60 C61 C62 C57 0.5(2) . . . . ?
C62 C57 C58 C59 -0.8(2) . . . . ?
C63 C45 C46 C47 -164.38(12) . . . . ?
C63 C45 C46 C69 78.18(16) . . . . ?
C63 C64 C65 C66 -1.1(2) . . . . ?
C64 C63 C68 C67 1.1(2) . . . . ?
C64 C65 C66 C67 -0.2(2) . . . . ?
C65 C66 C67 C68 1.9(2) . . . . ?
C66 C67 C68 C63 -2.4(2) . . . . ?
C68 C63 C64 C65 0.6(2) . . . . ?
C69 C46 C47 C48 91.25(13) . . . . ?
C74 N70 C69 O75 -4.1(2) . . . . ?
C74 N70 C69 C46 175.90(13) . . . . ?
C76 S71 N70 C69 74.93(13) . . . . ?
C76 S71 N70 C74 -111.70(12) . . . . ?
C76 C77 C78 C79 -0.4(2) . . . . ?
C77 C76 C81 C80 1.9(2) . . . . ?
C77 C78 C79 C80 1.9(2) . . . . ?
C77 C78 C79 C82 -176.87(15) . . . . ?
C78 C79 C80 C81 -1.6(2) . . . . ?
C79 C80 C81 C76 -0.3(2) . . . . ?
C81 C76 C77 C78 -1.6(2) . . . . ?
C82 C79 C80 C81 177.17(15) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 296.1 86.9 ?
