#------------------------------------------------------------------------------
#$Date: 2024-06-28 12:32:51 +0300 (Fri, 28 Jun 2024) $
#$Revision: 292638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/23/7132343.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_7132343
loop_
_publ_author_name
'Wang, Ze-Shu'
'Xu, Hao-Jin'
'Chen, Yang-Bo'
'Ye, Long-Wu'
'Zhou, Bo'
'Qian, Peng-Cheng'
_publ_section_title
;
 Copper-catalyzed atroposelective formal [4+1] annulation of 1,2-diketones
 with vinyl cations
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04817A
_journal_year                    2023
_chemical_formula_moiety         'C47 H40 Br N O7 S'
_chemical_formula_sum            'C47 H40 Br N O7 S'
_chemical_formula_weight         842.77
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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             2022-11-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-09-19 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                97.822(2)
_cell_angle_beta                 104.257(2)
_cell_angle_gamma                117.863(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2375(3)
_cell_length_b                   13.7370(3)
_cell_length_c                   14.5028(3)
_cell_measurement_reflns_used    28873
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.3490
_cell_measurement_theta_min      3.7830
_cell_volume                     2160.41(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    1.00    --  -40.50 125.00   0.00   81
  2  ω    -53.00 -14.00   1.00    1.00    --  -40.50 125.00 -90.00   39
  3  ω    -78.00  -6.00   1.00    1.00    --  -40.50 125.00-180.00   72
  4  ω    -29.00  56.00   1.00    1.00    --   43.04 -37.00  90.00   85
  5  ω     22.00  76.00   1.00    1.00    --   43.04  37.00 -60.00   54
  6  ω     10.00  35.00   1.00    1.00    --   43.04  82.00-154.81   25
  7  ω     11.00  37.00   1.00    1.00    --   43.04  79.00  79.47   26
  8  ω     21.00 108.00   1.00    1.00    --   43.04  57.00  90.00   87
  9  ω     24.00 116.00   1.00    1.00    --   43.04  37.00-180.00   92
 10  ω     86.00 113.00   1.00    1.00    --   43.04  57.00 -30.00   27
 11  ω     12.00  41.00   1.00    1.00    --   43.04  78.00 -11.83   29
 12  ω     15.00  42.00   1.00    1.00    --   43.04  80.00 135.24   27
 13  ω     15.00  42.00   1.00    1.00    --   43.04  81.00  19.03   27
 14  ω     13.00  40.00   1.00    1.00    --   43.04  80.00 -91.36   27
 15  ω     17.00  88.00   1.00    1.00    --   43.04  57.00-120.00   71
 16  ω     18.00  67.00   1.00    1.00    --   43.04  57.00 -30.00   49
 17  ω     39.00 100.00   1.00    1.00    --   43.04  37.00  60.00   61
 18  ω    130.00 156.00   1.00    1.00    --  107.03  66.00  74.62   26
 19  ω     78.00 104.00   1.00    1.00    --  107.03  66.00  74.62   26
 20  ω     78.00 103.00   1.00    1.00    --  107.03  70.00   6.95   25
 21  ω     79.00 158.00   1.00    1.00    --  107.03  65.00  99.65   79
 22  ω     83.00 117.00   1.00    1.00    --  107.03  45.00 -30.00   34
 23  ω     79.00 105.00   1.00    1.00    --  107.03  61.00 -90.00   26
 24  ω     84.00 111.00   1.00    1.00    --  107.03  45.00 150.00   27
 25  ω     26.00 104.00   1.00    1.00    --  107.03 -94.00-180.00   78
 26  ω    114.00 178.00   1.00    1.00    --  107.03  67.00-131.04   64
 27  ω     36.00  94.00   1.00    1.00    --  107.03-125.00  60.00   58
 28  ω    124.00 150.00   1.00    1.00    --  107.03  64.00 149.08   26
 29  ω     79.00 176.00   1.00    1.00    --  107.03  61.00 120.00   97
 30  ω     84.00 109.00   1.00    1.00    --  107.03  45.00   0.00   25
 31  ω     83.00 110.00   1.00    1.00    --  107.03  45.00-120.00   27
 32  ω     49.00 112.00   1.00    1.00    --  107.03-125.00 120.00   63
 33  ω     78.00 104.00   1.00    1.00    --  107.03  67.00-131.04   26
 34  ω     45.00 126.00   1.00    1.00    --  107.03 -61.00-150.00   81
 35  ω     79.00 176.00   1.00    1.00    --  107.03  62.00-176.63   97
 36  ω     79.00 104.00   1.00    1.00    --  107.03  62.00 167.70   25
 37  ω     80.00 105.00   1.00    1.00    --  107.03  64.00 149.08   25
 38  ω     79.00 106.00   1.00    1.00    --  107.03  61.00  30.00   27
 39  ω    111.00 150.00   1.00    1.00    --  107.03  61.00  30.00   39
 40  ω     79.00 105.00   1.00    1.00    --  107.03  61.00   0.00   26
 41  ω     66.00 107.00   1.00    1.00    --  107.03 -94.00 -30.00   41
 42  ω     80.00 177.00   1.00    1.00    --  107.03  61.00 -30.00   97
 43  ω     83.00 109.00   1.00    1.00    --  107.03  45.00 -90.00   26
 44  ω     80.00 105.00   1.00    1.00    --  107.03  61.00  90.00   25
 45  ω     79.00 105.00   1.00    1.00    --  107.03  61.00  60.00   26
 46  ω     81.00 106.00   1.00    1.00    --  107.03  59.00  11.47   25
 47  ω     79.00 105.00   1.00    1.00    --  107.03  61.00-150.00   26
 48  ω     85.00 165.00   1.00    1.00    --  107.03  45.00 -60.00   80
 49  ω     79.00 106.00   1.00    1.00    --  107.03  62.00 -64.48   27
 50  ω     84.00 177.00   1.00    1.00    --  107.03  45.00  60.00   93
 51  ω     81.00 108.00   1.00    1.00    --  107.03  52.00 -31.21   27
 52  ω     76.00 103.00   1.00    1.00    --  107.03 -94.00-120.00   27
 53  ω     82.00 108.00   1.00    1.00    --  107.03  50.00-146.14   26
 54  ω     27.00  56.00   1.00    1.00    --  107.03 -94.00-120.00   29
 55  ω     38.00 110.00   1.00    1.00    --  107.03-125.00-180.00   72
 56  ω     82.00 108.00   1.00    1.00    --  107.03  54.00 152.18   26
 57  ω    115.00 147.00   1.00    1.00    --  107.03  70.00   6.95   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0819765000
_diffrn_orient_matrix_UB_12      0.0241173000
_diffrn_orient_matrix_UB_13      0.0463279000
_diffrn_orient_matrix_UB_21      0.0509993000
_diffrn_orient_matrix_UB_22      -0.0266830000
_diffrn_orient_matrix_UB_23      0.0942959000
_diffrn_orient_matrix_UB_31      0.1024081000
_diffrn_orient_matrix_UB_32      0.1277138000
_diffrn_orient_matrix_UB_33      0.0458655000
_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  0.0208
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35996
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.315
_diffrn_reflns_theta_min         3.289
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_refine_diff_density_max         1.464
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 6286 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         15457
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0482P)²+2.2587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.813
_reflns_Friedel_fraction_max     0.768
_reflns_number_gt                15043
_reflns_number_total             15457
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04817a2.cif
_cod_data_source_block           exp_17663_auto
_cod_depositor_comments
;

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C94 H80 Br2 N2 O14 S2'
_cod_original_formula_weight         1685.54
_cod_original_formula_moiety         '2(C47 H40 Br N O7 S)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2160.40(9)
_cod_database_code               7132343
_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.
;
_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
2. Restrained distances
 Br01_$1-O00Z_$2
 3.1 with sigma of 0.001
3.a Ternary CH refined with riding coordinates:
 C024(H024), C02V(H02V)
3.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00N(H00N), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00U(H00U), C010(H010), C011(H011), C015(H015), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01D(H01D), C01F(H01F), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01P(H01P), C01Q(H01Q), C01S(H01S),
 C01U(H01U), C01V(H01V), C020(H020), C021(H021), C025(H025), C027(H027),
 C028(H028), C02B(H02B), C02C(H02C), C02H(H02Q), C02I(H02R), C02K(H02S),
 C02M(H02), C02N(H02N), C02O(H02O), C02S(H1), C02U(H3), C02W(H02W), C02X(H02X),
 C02Y(H02Y), C02Z(H4), C032(H032), C033(H033), C035(H035)
3.c Idealised Me refined as rotating group:
 C029(H02L,H02M,H02P), C02G(H02A,H02D,H02E), C02J(H02F,H02G,H02H), C02L(H02T,
 H02U,H02Z), C02P(H02I,H02J,H02K), C02T(H2,H,HA), C031(H03G,H03H,H03I),
 C034(H03J,H03K,H03L), C037(H03A,H03B,H03C), C039(H03D,H03E,H03F)
;
_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 1.284
_oxdiff_exptl_absorpt_empirical_full_min 0.874
loop_
_space_group_symop_operation_xyz
'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
Br01 Br -0.05433(4) 0.64178(4) 0.34756(3) 0.02782(12) Uani 1 1 d . . . . .
Br02 Br 0.57041(4) 0.19892(4) 0.69812(3) 0.03514(14) Uani 1 1 d . . . . .
S003 S -0.06560(9) 0.43714(9) 0.71620(7) 0.0154(2) Uani 1 1 d . . . . .
S004 S 0.59847(9) 0.42203(9) 0.34187(8) 0.0175(2) Uani 1 1 d . . . . .
O005 O 0.4200(3) 0.5735(3) 0.7034(2) 0.0164(6) Uani 1 1 d . . . . .
O006 O -0.1246(3) 0.3150(3) 0.6824(2) 0.0211(7) Uani 1 1 d . . . . .
O007 O 0.3150(3) 0.8132(3) 0.5271(3) 0.0258(7) Uani 1 1 d . . . . .
O008 O -0.0919(3) 0.4939(3) 0.7883(2) 0.0209(7) Uani 1 1 d . . . . .
N009 N 0.4505(3) 0.3777(3) 0.2892(3) 0.0176(8) Uani 1 1 d . . . . .
O00A O 0.4560(3) 0.5253(3) 0.8470(2) 0.0171(6) Uani 1 1 d . . . . .
O00B O 0.8324(3) 0.8370(3) 0.5265(3) 0.0331(9) Uani 1 1 d . . . . .
O00C O 0.0877(3) 0.3485(3) 0.2102(2) 0.0182(7) Uani 1 1 d . . . . .
O00D O 0.1060(3) 0.2844(3) 0.3456(2) 0.0161(6) Uani 1 1 d . . . . .
O00E O 0.2067(4) 0.0421(3) 0.5379(3) 0.0297(8) Uani 1 1 d . . . . .
O00F O 0.6261(3) 0.3670(3) 0.2698(3) 0.0226(7) Uani 1 1 d . . . . .
C00G C 0.2894(4) 0.7085(4) 0.4733(4) 0.0211(10) Uani 1 1 d . . . . .
O00H O -0.3263(3) 0.0105(3) 0.4990(3) 0.0245(7) Uani 1 1 d . . . . .
O00I O 0.6601(3) 0.5441(3) 0.3784(3) 0.0241(7) Uani 1 1 d . . . . .
C00J C 0.3935(4) 0.4232(4) 0.3327(3) 0.0167(9) Uani 1 1 d . . . . .
H00J H 0.432908 0.491357 0.386467 0.020 Uiso 1 1 calc R U . . .
C00K C 0.2358(5) 0.6174(4) 0.5106(4) 0.0227(10) Uani 1 1 d . . . . .
H00K H 0.222082 0.629453 0.571311 0.027 Uiso 1 1 calc R U . . .
C00L C -0.0659(4) 0.5802(4) 0.4544(4) 0.0186(9) Uani 1 1 d . . . . .
O00M O -0.3687(3) 0.3154(4) -0.0795(3) 0.0393(9) Uani 1 1 d . . . . .
C00N C -0.2150(4) 0.3031(4) 0.1635(3) 0.0221(10) Uani 1 1 d . . . . .
H00N H -0.221737 0.304180 0.227281 0.027 Uiso 1 1 calc R U . . .
C00O C 0.2714(4) 0.3525(4) 0.2843(3) 0.0157(9) Uani 1 1 d . . . . .
C00P C 0.2507(4) 0.2561(4) 0.2098(3) 0.0152(9) Uani 1 1 d . . . . .
C00Q C 0.6295(5) 0.7245(4) 0.5364(4) 0.0203(9) Uani 1 1 d . . . . .
H00Q H 0.589485 0.721795 0.471167 0.024 Uiso 1 1 calc R U . . .
C00R C 0.3626(4) 0.2737(4) 0.2165(3) 0.0172(9) Uani 1 1 d . . . . .
H00R H 0.378048 0.223722 0.178372 0.021 Uiso 1 1 calc R U . . .
C00S C 0.1330(4) 0.1581(4) 0.1357(3) 0.0194(9) Uani 1 1 d . . . . .
C00T C -0.0644(4) 0.6399(4) 0.5400(4) 0.0203(10) Uani 1 1 d . . . . .
H00T H -0.062681 0.710246 0.543344 0.024 Uiso 1 1 calc R U . . .
C00U C 0.3219(5) 0.3472(4) 0.6016(4) 0.0222(10) Uani 1 1 d . . . . .
H00U H 0.353141 0.407520 0.572139 0.027 Uiso 1 1 calc R U . . .
C00V C 0.7560(5) 0.7810(4) 0.5759(4) 0.0251(11) Uani 1 1 d . . . . .
C00W C 0.6017(4) 0.3652(4) 0.4423(3) 0.0165(9) Uani 1 1 d . . . . .
C00X C 0.2221(4) 0.4899(4) 0.3691(3) 0.0173(9) Uani 1 1 d . . . . .
C00Y C 0.4420(4) 0.7038(4) 1.0193(4) 0.0208(9) Uani 1 1 d . . . . .
O00Z O 0.9645(3) 0.6674(3) 1.14380(15) 0.0352(8) Uani 1 1 d . . . . .
C010 C 0.1521(5) 0.2699(4) 0.0116(3) 0.0222(10) Uani 1 1 d . . . . .
H010 H 0.227384 0.332879 0.058249 0.027 Uiso 1 1 calc R U . . .
C011 C 0.5630(4) 0.6724(4) 0.5934(3) 0.0187(9) Uani 1 1 d . . . . .
H011 H 0.476432 0.634585 0.566705 0.022 Uiso 1 1 calc R U . . .
C012 C 0.5654(4) 0.5833(4) 0.8296(3) 0.0174(9) Uani 1 1 d . . . . .
C013 C 0.6190(4) 0.6733(4) 0.6895(3) 0.0160(8) Uani 1 1 d . . . . .
N014 N 0.0833(3) 0.4856(3) 0.7661(3) 0.0152(7) Uani 1 1 d . . . . .
C015 C 0.2654(4) 0.2803(4) 0.7353(3) 0.0188(9) Uani 1 1 d . . . . .
H015 H 0.259118 0.295253 0.798917 0.023 Uiso 1 1 calc R U . . .
C016 C -0.0154(4) 0.2558(4) 0.3027(3) 0.0181(9) Uani 1 1 d . . . . .
C017 C 0.0884(4) 0.1681(4) 0.0373(3) 0.0198(9) Uani 1 1 d . . . . .
C018 C 0.6012(5) 0.3750(5) 0.6084(3) 0.0233(11) Uani 1 1 d . . . . .
H018 H 0.606024 0.414270 0.670035 0.028 Uiso 1 1 calc R U . . .
C019 C -0.0653(4) 0.5962(4) 0.6222(4) 0.0207(10) Uani 1 1 d . . . . .
H019 H -0.059417 0.638368 0.682908 0.025 Uiso 1 1 calc R U . . .
C01A C 0.6212(5) 0.8943(4) 1.0614(4) 0.0242(10) Uani 1 1 d . . . . .
H01A H 0.696709 0.956448 1.108517 0.029 Uiso 1 1 calc R U . . .
C01B C 0.6092(5) 0.4246(5) 0.5308(4) 0.0228(10) Uani 1 1 d . . . . .
H01B H 0.619824 0.498952 0.538819 0.027 Uiso 1 1 calc R U . . .
C01C C 0.1753(4) 0.3705(4) 0.3044(3) 0.0154(9) Uani 1 1 d . . . . .
C01D C -0.0829(4) 0.4263(4) 0.5242(4) 0.0197(9) Uani 1 1 d . . . . .
H01D H -0.092614 0.352417 0.517928 0.024 Uiso 1 1 calc R U . . .
C01E C -0.1201(4) 0.2962(4) 0.1464(3) 0.0189(9) Uani 1 1 d . . . . .
C01F C 0.6861(4) 0.6470(4) 1.0073(3) 0.0219(8) Uani 1 1 d . . . . .
H01F H 0.628070 0.664017 1.019888 0.026 Uiso 1 1 calc R U . . .
C01G C 0.5442(4) 0.6116(4) 0.7451(3) 0.0147(8) Uani 1 1 d . . . . .
C01H C 0.3143(4) 0.3719(4) 0.6940(3) 0.0154(9) Uani 1 1 d . . . . .
C01I C 0.3139(5) 0.6937(4) 0.3871(4) 0.0234(10) Uani 1 1 d . . . . .
H01I H 0.352678 0.757052 0.362725 0.028 Uiso 1 1 calc R U . . .
C01J C -0.3016(4) 0.3087(4) 0.0899(3) 0.0267(10) Uani 1 1 d . . . . .
H01J H -0.367148 0.311599 0.103017 0.032 Uiso 1 1 calc R U . . .
C01K C 0.7467(4) 0.7342(4) 0.7286(4) 0.0217(10) Uani 1 1 d . . . . .
H01K H 0.787708 0.739098 0.794333 0.026 Uiso 1 1 calc R U . . .
C01L C 0.5528(5) 0.8008(4) 1.0887(3) 0.0232(10) Uani 1 1 d . . . . .
H01L H 0.579723 0.800356 1.155675 0.028 Uiso 1 1 calc R U . . .
C01M C 0.2270(4) 0.1701(4) 0.6850(4) 0.0233(10) Uani 1 1 d . . . . .
H01M H 0.192966 0.109454 0.713496 0.028 Uiso 1 1 calc R U . . .
C01N C 0.2646(4) 0.5116(4) 0.7758(3) 0.0129(8) Uani 1 1 d . . . . .
C01O C -0.0228(5) 0.0747(4) -0.0332(4) 0.0241(10) Uani 1 1 d . . . . .
C01P C 0.5907(4) 0.2575(4) 0.4306(4) 0.0202(9) Uani 1 1 d . . . . .
H01P H 0.589487 0.219100 0.370250 0.024 Uiso 1 1 calc R U . . .
C01Q C 0.2802(4) 0.5836(4) 0.3370(3) 0.0235(10) Uani 1 1 d . . . . .
H01Q H 0.298127 0.572698 0.278235 0.028 Uiso 1 1 calc R U . . .
C01R C 0.3614(4) 0.4937(4) 0.7540(3) 0.0161(9) Uani 1 1 d . . . . .
C01S C 0.2019(4) 0.5077(4) 0.4582(3) 0.0174(9) Uani 1 1 d . . . . .
H01S H 0.164762 0.444528 0.483271 0.021 Uiso 1 1 calc R U . . .
C01T C -0.0751(4) 0.4897(4) 0.6125(3) 0.0170(9) Uani 1 1 d . . . . .
C01U C 0.8135(4) 0.7874(4) 0.6718(4) 0.0251(10) Uani 1 1 d . . . . .
H01U H 0.900165 0.828860 0.699185 0.030 Uiso 1 1 calc R U . . .
C01V C -0.2971(4) 0.0716(4) 0.3589(4) 0.0219(10) Uani 1 1 d . . . . .
H01V H -0.383436 0.030691 0.327648 0.026 Uiso 1 1 calc R U . . .
C01W C 0.4020(4) 0.7065(4) 0.9222(3) 0.0168(9) Uani 1 1 d . . . . .
C01X C -0.0954(4) 0.1921(4) 0.3521(3) 0.0193(9) Uani 1 1 d . . . . .
C01Y C 0.0651(5) 0.0584(4) 0.1589(4) 0.0215(10) Uani 1 1 d . . . . .
C01Z C 0.4693(4) 0.8041(4) 0.8927(4) 0.0194(9) Uani 1 1 d . . . . .
C020 C -0.0448(5) -0.0335(5) 0.0858(4) 0.0273(11) Uani 1 1 d . . . . .
H020 H -0.090338 -0.102023 0.101852 0.033 Uiso 1 1 calc R U . . .
C021 C -0.0052(4) 0.1850(4) -0.1520(3) 0.0287(10) Uani 1 1 d . . . . .
H021 H -0.036097 0.191717 -0.215764 0.034 Uiso 1 1 calc R U . . .
C022 C 0.5808(4) 0.8999(4) 0.9635(4) 0.0222(10) Uani 1 1 d . . . . .
C023 C 0.2847(4) 0.6075(4) 0.8486(3) 0.0153(8) Uani 1 1 d . . . . .
C024 C 0.1095(5) 0.0458(5) 0.2610(4) 0.0248(10) Uani 1 1 d . . . . .
H024 H 0.165070 0.124948 0.308715 0.030 Uiso 1 1 calc R U . . .
C025 C -0.0444(4) 0.1885(4) 0.4480(3) 0.0184(9) Uani 1 1 d . . . . .
H025 H 0.041862 0.226820 0.478311 0.022 Uiso 1 1 calc R U . . .
C026 C -0.2446(4) 0.0719(4) 0.4569(4) 0.0197(9) Uani 1 1 d . . . . .
C027 C 0.1420(4) 0.4381(4) 0.7275(3) 0.0136(8) Uani 1 1 d . . . . .
H027 H 0.103754 0.367341 0.676883 0.016 Uiso 1 1 calc R U . . .
C028 C 0.7816(4) 0.6641(4) 1.0860(3) 0.0235(9) Uani 1 1 d . . . . .
H028 H 0.787954 0.690762 1.152335 0.028 Uiso 1 1 calc R U . . .
C029 C 0.0053(5) -0.0193(4) 0.2985(3) 0.0285(10) Uani 1 1 d . . . . .
H02L H -0.049275 0.010834 0.287751 0.043 Uiso 1 1 calc R U . . .
H02M H 0.039287 -0.008955 0.369726 0.043 Uiso 1 1 calc R U . . .
H02P H -0.040629 -0.101463 0.262085 0.043 Uiso 1 1 calc R U . . .
C02A C 0.6733(4) 0.6048(4) 0.9088(3) 0.0171(8) Uani 1 1 d . . . . .
C02B C 0.8575(4) 0.6002(4) 0.9716(3) 0.0243(9) Uani 1 1 d . . . . .
H02B H 0.916130 0.584063 0.959230 0.029 Uiso 1 1 calc R U . . .
C02C C 0.1707(4) 0.5897(4) 0.8381(3) 0.0176(9) Uani 1 1 d . . . . .
H02C H 0.154473 0.640459 0.874164 0.021 Uiso 1 1 calc R U . . .
C02D C 0.8691(4) 0.6423(4) 1.0684(3) 0.0233(9) Uani 1 1 d . . . . .
C02F C -0.0256(4) 0.2952(4) 0.2225(3) 0.0187(9) Uani 1 1 d . . . . .
C02G C 0.1562(6) -0.0520(5) 0.5778(5) 0.0398(14) Uani 1 1 d . . . . .
H02A H 0.136196 -0.122733 0.531491 0.060 Uiso 1 1 calc R U . . .
H02D H 0.081882 -0.061159 0.587492 0.060 Uiso 1 1 calc R U . . .
H02E H 0.215895 -0.036562 0.641846 0.060 Uiso 1 1 calc R U . . .
C02H C -0.2240(4) 0.1302(4) 0.3088(4) 0.0210(9) Uani 1 1 d . . . . .
H02Q H -0.261013 0.128991 0.243318 0.025 Uiso 1 1 calc R U . . .
C02I C -0.0874(5) -0.0266(5) -0.0073(4) 0.0293(11) Uani 1 1 d . . . . .
H02R H -0.161008 -0.090399 -0.055072 0.035 Uiso 1 1 calc R U . . .
C02J C 0.7767(6) 0.8230(5) 0.4237(4) 0.0368(13) Uani 1 1 d . . . . .
H02F H 0.739295 0.742764 0.384951 0.055 Uiso 1 1 calc R U . . .
H02G H 0.839013 0.873630 0.399417 0.055 Uiso 1 1 calc R U . . .
H02H H 0.713827 0.843134 0.416329 0.055 Uiso 1 1 calc R U . . .
C02K C -0.1098(4) 0.2995(4) 0.0519(3) 0.0267(9) Uani 1 1 d . . . . .
H02S H -0.044327 0.296838 0.038418 0.032 Uiso 1 1 calc R U . . .
C02L C -0.4657(5) 0.3254(5) -0.0623(4) 0.0355(11) Uani 1 1 d . . . . .
H02T H -0.512395 0.332583 -0.122075 0.053 Uiso 1 1 calc R U . . .
H02U H -0.431531 0.393719 -0.006299 0.053 Uiso 1 1 calc R U . . .
H02Z H -0.519663 0.256605 -0.046728 0.053 Uiso 1 1 calc R U . . .
C02M C 0.1051(5) 0.2776(5) -0.0809(4) 0.0268(11) Uani 1 1 d . . . . .
H02 H 0.147822 0.346747 -0.097173 0.032 Uiso 1 1 calc R U . . .
C02N C -0.0761(5) 0.4735(4) 0.4469(4) 0.0229(10) Uani 1 1 d . . . . .
H02N H -0.078315 0.432844 0.387187 0.027 Uiso 1 1 calc R U . . .
C02O C 0.4303(5) 0.8126(5) 0.7945(4) 0.0253(10) Uani 1 1 d . . . . .
H02O H 0.355293 0.751041 0.746337 0.030 Uiso 1 1 calc R U . . .
C02P C 0.4486(5) 0.5811(5) 1.1358(4) 0.0344(12) Uani 1 1 d . . . . .
H02I H 0.501353 0.652186 1.191277 0.052 Uiso 1 1 calc R U . . .
H02J H 0.499152 0.558618 1.110592 0.052 Uiso 1 1 calc R U . . .
H02K H 0.395088 0.519675 1.158832 0.052 Uiso 1 1 calc R U . . .
C02Q C 0.5861(5) 0.2673(5) 0.5929(4) 0.0239(10) Uani 1 1 d . . . . .
C02R C -0.2902(4) 0.3098(4) -0.0024(3) 0.0284(10) Uani 1 1 d . . . . .
C02S C -0.0678(4) 0.0852(4) -0.1293(3) 0.0271(9) Uani 1 1 d . . . . .
H1 H -0.141792 0.022412 -0.177712 0.033 Uiso 1 1 calc R U . . .
C02T C -0.2784(5) 0.0214(4) 0.6021(4) 0.0250(10) Uani 1 1 d . . . . .
H2 H -0.220082 -0.004581 0.612106 0.037 Uiso 1 1 calc R U . . .
H H -0.345324 -0.025849 0.623750 0.037 Uiso 1 1 calc R U . . .
HA H -0.236788 0.102242 0.641199 0.037 Uiso 1 1 calc R U . . .
C02U C 0.5819(5) 0.2082(5) 0.5046(4) 0.0262(11) Uani 1 1 d . . . . .
H3 H 0.572990 0.134478 0.496855 0.031 Uiso 1 1 calc R U . . .
C02V C 0.3720(5) 0.6010(5) 1.0538(4) 0.0286(11) Uani 1 1 d . . . . .
H02V H 0.327296 0.530703 0.995121 0.034 Uiso 1 1 calc R U . . .
C02W C 0.2857(5) 0.2379(4) 0.5510(3) 0.0234(10) Uani 1 1 d . . . . .
H02W H 0.293063 0.223778 0.487699 0.028 Uiso 1 1 calc R U . . .
C02X C 0.6493(5) 0.9976(5) 0.9342(4) 0.0373(12) Uani 1 1 d . . . . .
H02X H 0.724197 1.061117 0.980819 0.045 Uiso 1 1 calc R U . . .
C02Y C 0.7606(5) 0.5819(5) 0.8932(4) 0.0257(10) Uani 1 1 d . . . . .
H02Y H 0.753306 0.552938 0.827080 0.031 Uiso 1 1 calc R U . . .
C02Z C -0.1185(4) 0.1294(4) 0.4999(3) 0.0206(9) Uani 1 1 d . . . . .
H4 H -0.081990 0.128825 0.564853 0.025 Uiso 1 1 calc R U . . .
C031 C 0.3616(5) 0.9079(5) 0.4868(4) 0.0324(12) Uani 1 1 d . . . . .
H03G H 0.301131 0.890434 0.422431 0.049 Uiso 1 1 calc R U . . .
H03H H 0.437355 0.920838 0.477634 0.049 Uiso 1 1 calc R U . . .
H03I H 0.378195 0.977374 0.532665 0.049 Uiso 1 1 calc R U . . .
C032 C 0.4997(5) 0.9084(5) 0.7689(4) 0.0400(13) Uani 1 1 d . . . . .
H032 H 0.473574 0.911650 0.702884 0.048 Uiso 1 1 calc R U . . .
C033 C 0.6081(5) 1.0006(5) 0.8392(4) 0.0442(13) Uani 1 1 d . . . . .
H033 H 0.654325 1.067040 0.820820 0.053 Uiso 1 1 calc R U . . .
C034 C 0.1829(5) -0.0126(5) 0.2621(4) 0.0393(12) Uani 1 1 d . . . . .
H03J H 0.129436 -0.092161 0.218891 0.059 Uiso 1 1 calc R U . . .
H03K H 0.217264 -0.012496 0.330211 0.059 Uiso 1 1 calc R U . . .
H03L H 0.249281 0.029278 0.237932 0.059 Uiso 1 1 calc R U . . .
C035 C -0.1936(4) 0.3066(4) -0.0212(3) 0.0291(10) Uani 1 1 d . . . . .
H035 H -0.185211 0.309264 -0.084169 0.035 Uiso 1 1 calc R U . . .
C036 C 0.2374(4) 0.1458(4) 0.5920(4) 0.0216(10) Uani 1 1 d . . . . .
C037 C 1.0484(5) 0.6360(6) 1.1379(4) 0.0419(13) Uani 1 1 d . . . . .
H03A H 1.088892 0.671600 1.093174 0.063 Uiso 1 1 calc R U . . .
H03B H 1.006225 0.552032 1.112092 0.063 Uiso 1 1 calc R U . . .
H03C H 1.109439 0.662181 1.204283 0.063 Uiso 1 1 calc R U . . .
C039 C 0.2752(6) 0.6125(7) 1.0886(4) 0.0504(15) Uani 1 1 d . . . . .
H03D H 0.229779 0.545484 1.110212 0.076 Uiso 1 1 calc R U . . .
H03E H 0.218541 0.616404 1.033411 0.076 Uiso 1 1 calc R U . . .
H03F H 0.316175 0.682778 1.144223 0.076 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'
Br Br -0.6763 1.2805 '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
O006 S003 O008 122.4(2) . . ?
O006 S003 N014 105.46(19) . . ?
O006 S003 C01T 108.9(2) . . ?
O008 S003 N014 105.5(2) . . ?
O008 S003 C01T 109.6(2) . . ?
N014 S003 C01T 103.1(2) . . ?
N009 S004 C00W 103.3(2) . . ?
O00F S004 N009 105.7(2) . . ?
O00F S004 C00W 110.0(2) . . ?
O00I S004 N009 105.3(2) . . ?
O00I S004 O00F 121.7(2) . . ?
O00I S004 C00W 109.1(2) . . ?
C01G O005 C01R 104.9(3) . . ?
C00G O007 C031 117.4(4) . . ?
C00J N009 S004 122.5(3) . . ?
C00J N009 C00R 109.5(4) . . ?
C00R N009 S004 125.4(3) . . ?
C012 O00A C01R 105.1(3) . . ?
C00V O00B C02J 117.4(4) . . ?
C02F O00C C01C 105.1(3) . . ?
C016 O00D C01C 105.5(3) . . ?
C036 O00E C02G 117.0(4) . . ?
O007 C00G C00K 115.6(4) . . ?
C01I C00G O007 123.0(5) . . ?
C01I C00G C00K 121.3(5) . . ?
C026 O00H C02T 117.0(4) . . ?
N009 C00J H00J 126.3 . . ?
C00O C00J N009 107.5(4) . . ?
C00O C00J H00J 126.3 . . ?
C00G C00K H00K 120.4 . . ?
C00G C00K C01S 119.2(5) . . ?
C01S C00K H00K 120.4 . . ?
C00T C00L Br01 120.3(3) . . ?
C00T C00L C02N 120.3(4) . . ?
C02N C00L Br01 119.4(4) . . ?
C02R O00M C02L 117.7(4) . . ?
C01E C00N H00N 118.9 . . ?
C01E C00N C01J 122.2(4) . . ?
C01J C00N H00N 118.9 . . ?
C00J C00O C00P 108.1(4) . . ?
C00J C00O C01C 125.7(4) . . ?
C00P C00O C01C 126.1(4) . . ?
C00O C00P C00S 128.7(4) . . ?
C00R C00P C00O 106.7(4) . . ?
C00R C00P C00S 124.5(4) . . ?
C00V C00Q H00Q 120.5 . . ?
C011 C00Q H00Q 120.5 . . ?
C011 C00Q C00V 118.9(5) . . ?
N009 C00R H00R 126.0 . . ?
C00P C00R N009 108.0(4) . . ?
C00P C00R H00R 126.0 . . ?
C017 C00S C00P 119.1(4) . . ?
C01Y C00S C00P 121.3(4) . . ?
C01Y C00S C017 119.6(4) . . ?
C00L C00T H00T 120.1 . . ?
C00L C00T C019 119.7(4) . . ?
C019 C00T H00T 120.1 . . ?
C01H C00U H00U 119.2 . . ?
C02W C00U H00U 119.2 . . ?
C02W C00U C01H 121.7(5) . . ?
O00B C00V C00Q 124.2(5) . . ?
C01U C00V O00B 115.6(5) . . ?
C01U C00V C00Q 120.1(5) . . ?
C01B C00W S004 119.4(4) . . ?
C01B C00W C01P 120.9(5) . . ?
C01P C00W S004 119.6(4) . . ?
C01Q C00X C01C 119.4(4) . . ?
C01Q C00X C01S 118.3(4) . . ?
C01S C00X C01C 122.2(4) . . ?
C01L C00Y C02V 118.9(4) . . ?
C01W C00Y C01L 118.8(4) . . ?
C01W C00Y C02V 122.3(4) . . ?
C02D O00Z C037 124.7(4) . . ?
C017 C010 H010 120.0 . . ?
C02M C010 H010 120.0 . . ?
C02M C010 C017 120.0(5) . . ?
C00Q C011 H011 118.9 . . ?
C00Q C011 C013 122.1(4) . . ?
C013 C011 H011 118.9 . . ?
O00A C012 C02A 114.4(4) . . ?
C01G C012 O00A 109.3(4) . . ?
C01G C012 C02A 136.1(4) . . ?
C011 C013 C01G 120.1(4) . . ?
C01K C013 C011 117.6(4) . . ?
C01K C013 C01G 122.3(4) . . ?
C027 N014 S003 124.0(3) . . ?
C02C N014 S003 126.0(3) . . ?
C02C N014 C027 108.9(4) . . ?
C01H C015 H015 119.5 . . ?
C01M C015 H015 119.5 . . ?
C01M C015 C01H 121.0(4) . . ?
O00D C016 C01X 114.3(4) . . ?
C02F C016 O00D 108.8(4) . . ?
C02F C016 C01X 136.9(4) . . ?
C010 C017 C00S 121.6(4) . . ?
C01O C017 C00S 119.0(4) . . ?
C01O C017 C010 119.4(4) . . ?
C01B C018 H018 121.1 . . ?
C02Q C018 H018 121.1 . . ?
C02Q C018 C01B 117.8(5) . . ?
C00T C019 H019 120.8 . . ?
C01T C019 C00T 118.5(4) . . ?
C01T C019 H019 120.8 . . ?
C01L C01A H01A 119.7 . . ?
C01L C01A C022 120.7(5) . . ?
C022 C01A H01A 119.7 . . ?
C00W C01B C018 119.6(5) . . ?
C00W C01B H01B 120.2 . . ?
C018 C01B H01B 120.2 . . ?
O00C C01C C00O 108.2(4) . . ?
O00C C01C C00X 108.6(3) . . ?
O00D C01C O00C 104.0(3) . . ?
O00D C01C C00O 110.0(3) . . ?
O00D C01C C00X 110.6(4) . . ?
C00O C01C C00X 114.8(4) . . ?
C01T C01D H01D 120.8 . . ?
C02N C01D H01D 120.8 . . ?
C02N C01D C01T 118.4(5) . . ?
C00N C01E C02F 123.6(4) . . ?
C00N C01E C02K 117.5(4) . . ?
C02K C01E C02F 118.7(4) . . ?
C028 C01F H01F 119.6 . . ?
C028 C01F C02A 120.8(4) . . ?
C02A C01F H01F 119.6 . . ?
O005 C01G C013 114.6(4) . . ?
C012 C01G O005 109.8(4) . . ?
C012 C01G C013 135.5(4) . . ?
C00U C01H C015 118.0(4) . . ?
C00U C01H C01R 122.4(4) . . ?
C015 C01H C01R 119.5(4) . . ?
C00G C01I H01I 120.9 . . ?
C00G C01I C01Q 118.1(5) . . ?
C01Q C01I H01I 120.9 . . ?
C00N C01J H01J 120.5 . . ?
C02R C01J C00N 118.9(4) . . ?
C02R C01J H01J 120.5 . . ?
C013 C01K H01K 119.9 . . ?
C01U C01K C013 120.2(4) . . ?
C01U C01K H01K 119.9 . . ?
C00Y C01L H01L 119.3 . . ?
C01A C01L C00Y 121.4(4) . . ?
C01A C01L H01L 119.3 . . ?
C015 C01M H01M 119.6 . . ?
C015 C01M C036 120.8(4) . . ?
C036 C01M H01M 119.6 . . ?
C023 C01N C01R 126.6(4) . . ?
C027 C01N C01R 124.5(4) . . ?
C027 C01N C023 109.0(4) . . ?
C017 C01O C02I 119.5(4) . . ?
C017 C01O C02S 119.0(4) . . ?
C02I C01O C02S 121.5(5) . . ?
C00W C01P H01P 120.0 . . ?
C02U C01P C00W 120.0(5) . . ?
C02U C01P H01P 120.0 . . ?
C00X C01Q C01I 122.4(5) . . ?
C00X C01Q H01Q 118.8 . . ?
C01I C01Q H01Q 118.8 . . ?
O005 C01R O00A 104.9(3) . . ?
O005 C01R C01H 109.8(4) . . ?
O005 C01R C01N 109.0(3) . . ?
O00A C01R C01H 109.8(3) . . ?
O00A C01R C01N 108.6(3) . . ?
C01N C01R C01H 114.3(4) . . ?
C00K C01S C00X 120.5(4) . . ?
C00K C01S H01S 119.8 . . ?
C00X C01S H01S 119.8 . . ?
C019 C01T S003 119.7(4) . . ?
C019 C01T C01D 121.9(4) . . ?
C01D C01T S003 118.3(4) . . ?
C00V C01U C01K 121.0(5) . . ?
C00V C01U H01U 119.5 . . ?
C01K C01U H01U 119.5 . . ?
C026 C01V H01V 119.8 . . ?
C02H C01V H01V 119.8 . . ?
C02H C01V C026 120.5(4) . . ?
C00Y C01W C01Z 120.9(4) . . ?
C00Y C01W C023 120.0(4) . . ?
C01Z C01W C023 119.1(4) . . ?
C025 C01X C016 119.3(4) . . ?
C025 C01X C02H 117.2(4) . . ?
C02H C01X C016 123.5(4) . . ?
C00S C01Y C020 119.5(4) . . ?
C00S C01Y C024 120.7(4) . . ?
C020 C01Y C024 119.8(4) . . ?
C01W C01Z C022 119.2(4) . . ?
C01W C01Z C02O 123.1(4) . . ?
C022 C01Z C02O 117.6(4) . . ?
C01Y C020 H020 119.1 . . ?
C02I C020 C01Y 121.8(5) . . ?
C02I C020 H020 119.1 . . ?
C02M C021 H021 120.1 . . ?
C02S C021 H021 120.1 . . ?
C02S C021 C02M 119.9(4) . . ?
C01A C022 C01Z 118.9(5) . . ?
C01A C022 C02X 121.5(5) . . ?
C02X C022 C01Z 119.6(5) . . ?
C01N C023 C01W 128.9(4) . . ?
C02C C023 C01N 105.8(4) . . ?
C02C C023 C01W 125.3(4) . . ?
C01Y C024 H024 107.6 . . ?
C01Y C024 C029 112.8(4) . . ?
C01Y C024 C034 111.3(4) . . ?
C029 C024 H024 107.6 . . ?
C034 C024 H024 107.6 . . ?
C034 C024 C029 109.8(4) . . ?
C01X C025 H025 119.3 . . ?
C02Z C025 C01X 121.3(4) . . ?
C02Z C025 H025 119.3 . . ?
O00H C026 C01V 115.2(4) . . ?
O00H C026 C02Z 126.0(4) . . ?
C02Z C026 C01V 118.8(4) . . ?
N014 C027 H027 126.3 . . ?
C01N C027 N014 107.4(4) . . ?
C01N C027 H027 126.3 . . ?
C01F C028 H028 120.0 . . ?
C01F C028 C02D 120.1(4) . . ?
C02D C028 H028 120.0 . . ?
C024 C029 H02L 109.5 . . ?
C024 C029 H02M 109.5 . . ?
C024 C029 H02P 109.5 . . ?
H02L C029 H02M 109.5 . . ?
H02L C029 H02P 109.5 . . ?
H02M C029 H02P 109.5 . . ?
C01F C02A C012 117.3(4) . . ?
C02Y C02A C012 124.6(4) . . ?
C02Y C02A C01F 118.0(4) . . ?
C02D C02B H02B 120.1 . . ?
C02Y C02B H02B 120.1 . . ?
C02Y C02B C02D 119.8(4) . . ?
N014 C02C H02C 125.6 . . ?
C023 C02C N014 108.9(4) . . ?
C023 C02C H02C 125.6 . . ?
O00Z C02D C028 119.3(4) . . ?
O00Z C02D C02B 120.9(4) . . ?
C02B C02D C028 119.8(4) . . ?
O00C C02F C01E 112.7(4) . . ?
C016 C02F O00C 109.2(4) . . ?
C016 C02F C01E 138.0(4) . . ?
O00E C02G H02A 109.5 . . ?
O00E C02G H02D 109.5 . . ?
O00E C02G H02E 109.5 . . ?
H02A C02G H02D 109.5 . . ?
H02A C02G H02E 109.5 . . ?
H02D C02G H02E 109.5 . . ?
C01V C02H C01X 121.8(4) . . ?
C01V C02H H02Q 119.1 . . ?
C01X C02H H02Q 119.1 . . ?
C01O C02I H02R 119.7 . . ?
C020 C02I C01O 120.5(5) . . ?
C020 C02I H02R 119.7 . . ?
O00B C02J H02F 109.5 . . ?
O00B C02J H02G 109.5 . . ?
O00B C02J H02H 109.5 . . ?
H02F C02J H02G 109.5 . . ?
H02F C02J H02H 109.5 . . ?
H02G C02J H02H 109.5 . . ?
C01E C02K H02S 119.5 . . ?
C035 C02K C01E 121.0(4) . . ?
C035 C02K H02S 119.5 . . ?
O00M C02L H02T 109.5 . . ?
O00M C02L H02U 109.5 . . ?
O00M C02L H02Z 109.5 . . ?
H02T C02L H02U 109.5 . . ?
H02T C02L H02Z 109.5 . . ?
H02U C02L H02Z 109.5 . . ?
C010 C02M C021 121.2(5) . . ?
C010 C02M H02 119.4 . . ?
C021 C02M H02 119.4 . . ?
C00L C02N H02N 119.5 . . ?
C01D C02N C00L 121.1(5) . . ?
C01D C02N H02N 119.5 . . ?
C01Z C02O H02O 119.5 . . ?
C032 C02O C01Z 121.0(5) . . ?
C032 C02O H02O 119.5 . . ?
H02I C02P H02J 109.5 . . ?
H02I C02P H02K 109.5 . . ?
H02J C02P H02K 109.5 . . ?
C02V C02P H02I 109.5 . . ?
C02V C02P H02J 109.5 . . ?
C02V C02P H02K 109.5 . . ?
C018 C02Q Br02 117.3(4) . . ?
C018 C02Q C02U 122.8(5) . . ?
C02U C02Q Br02 119.9(4) . . ?
O00M C02R C01J 124.1(4) . . ?
O00M C02R C035 115.4(4) . . ?
C01J C02R C035 120.4(4) . . ?
C01O C02S H1 119.8 . . ?
C021 C02S C01O 120.5(4) . . ?
C021 C02S H1 119.8 . . ?
O00H C02T H2 109.5 . . ?
O00H C02T H 109.5 . . ?
O00H C02T HA 109.5 . . ?
H2 C02T H 109.5 . . ?
H2 C02T HA 109.5 . . ?
H C02T HA 109.5 . . ?
C01P C02U C02Q 118.7(5) . . ?
C01P C02U H3 120.6 . . ?
C02Q C02U H3 120.6 . . ?
C00Y C02V H02V 107.6 . . ?
C00Y C02V C039 109.9(5) . . ?
C02P C02V C00Y 115.5(4) . . ?
C02P C02V H02V 107.6 . . ?
C02P C02V C039 108.4(4) . . ?
C039 C02V H02V 107.6 . . ?
C00U C02W H02W 119.7 . . ?
C00U C02W C036 120.6(5) . . ?
C036 C02W H02W 119.7 . . ?
C022 C02X H02X 119.9 . . ?
C033 C02X C022 120.3(5) . . ?
C033 C02X H02X 119.9 . . ?
C02A C02Y H02Y 119.2 . . ?
C02B C02Y C02A 121.5(4) . . ?
C02B C02Y H02Y 119.2 . . ?
C025 C02Z H4 119.8 . . ?
C026 C02Z C025 120.4(4) . . ?
C026 C02Z H4 119.8 . . ?
O007 C031 H03G 109.5 . . ?
O007 C031 H03H 109.5 . . ?
O007 C031 H03I 109.5 . . ?
H03G C031 H03H 109.5 . . ?
H03G C031 H03I 109.5 . . ?
H03H C031 H03I 109.5 . . ?
C02O C032 H032 119.8 . . ?
C02O C032 C033 120.3(5) . . ?
C033 C032 H032 119.8 . . ?
C02X C033 C032 121.2(5) . . ?
C02X C033 H033 119.4 . . ?
C032 C033 H033 119.4 . . ?
C024 C034 H03J 109.5 . . ?
C024 C034 H03K 109.5 . . ?
C024 C034 H03L 109.5 . . ?
H03J C034 H03K 109.5 . . ?
H03J C034 H03L 109.5 . . ?
H03K C034 H03L 109.5 . . ?
C02K C035 C02R 119.9(4) . . ?
C02K C035 H035 120.1 . . ?
C02R C035 H035 120.1 . . ?
O00E C036 C01M 125.8(5) . . ?
O00E C036 C02W 116.4(4) . . ?
C01M C036 C02W 117.9(4) . . ?
O00Z C037 H03A 109.5 . . ?
O00Z C037 H03B 109.5 . . ?
O00Z C037 H03C 109.5 . . ?
H03A C037 H03B 109.5 . . ?
H03A C037 H03C 109.5 . . ?
H03B C037 H03C 109.5 . . ?
C02V C039 H03D 109.5 . . ?
C02V C039 H03E 109.5 . . ?
C02V C039 H03F 109.5 . . ?
H03D C039 H03E 109.5 . . ?
H03D C039 H03F 109.5 . . ?
H03E C039 H03F 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
Br01 C00L 1.868(5) . ?
Br02 C02Q 1.902(5) . ?
S003 O006 1.424(4) . ?
S003 O008 1.427(3) . ?
S003 N014 1.671(4) . ?
S003 C01T 1.757(5) . ?
S004 N009 1.677(4) . ?
S004 O00F 1.425(3) . ?
S004 O00I 1.423(4) . ?
S004 C00W 1.745(5) . ?
O005 C01G 1.401(5) . ?
O005 C01R 1.431(6) . ?
O007 C00G 1.379(6) . ?
O007 C031 1.432(7) . ?
N009 C00J 1.387(6) . ?
N009 C00R 1.392(6) . ?
O00A C012 1.397(5) . ?
O00A C01R 1.440(5) . ?
O00B C00V 1.382(6) . ?
O00B C02J 1.432(7) . ?
O00C C01C 1.442(5) . ?
O00C C02F 1.399(5) . ?
O00D C016 1.406(5) . ?
O00D C01C 1.431(5) . ?
O00E C02G 1.428(7) . ?
O00E C036 1.345(6) . ?
C00G C00K 1.380(7) . ?
C00G C01I 1.378(7) . ?
O00H C026 1.367(6) . ?
O00H C02T 1.430(6) . ?
C00J H00J 0.9500 . ?
C00J C00O 1.355(6) . ?
C00K H00K 0.9500 . ?
C00K C01S 1.392(7) . ?
C00L C00T 1.382(7) . ?
C00L C02N 1.394(7) . ?
O00M C02L 1.429(6) . ?
O00M C02R 1.364(5) . ?
C00N H00N 0.9500 . ?
C00N C01E 1.380(6) . ?
C00N C01J 1.401(6) . ?
C00O C00P 1.456(6) . ?
C00O C01C 1.491(6) . ?
C00P C00R 1.360(6) . ?
C00P C00S 1.489(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.387(7) . ?
C00Q C011 1.379(7) . ?
C00R H00R 0.9500 . ?
C00S C017 1.455(7) . ?
C00S C01Y 1.387(7) . ?
C00T H00T 0.9500 . ?
C00T C019 1.406(7) . ?
C00U H00U 0.9500 . ?
C00U C01H 1.377(7) . ?
C00U C02W 1.370(7) . ?
C00V C01U 1.379(8) . ?
C00W C01B 1.377(7) . ?
C00W C01P 1.399(7) . ?
C00X C01C 1.517(6) . ?
C00X C01Q 1.371(7) . ?
C00X C01S 1.395(6) . ?
C00Y C01L 1.421(7) . ?
C00Y C01W 1.389(7) . ?
C00Y C02V 1.517(7) . ?
O00Z C02D 1.311(5) . ?
O00Z C037 1.382(6) . ?
C010 H010 0.9500 . ?
C010 C017 1.414(7) . ?
C010 C02M 1.374(7) . ?
C011 H011 0.9500 . ?
C011 C013 1.404(6) . ?
C012 C01G 1.339(6) . ?
C012 C02A 1.467(6) . ?
C013 C01G 1.464(6) . ?
C013 C01K 1.399(6) . ?
N014 C027 1.390(5) . ?
N014 C02C 1.388(6) . ?
C015 H015 0.9500 . ?
C015 C01H 1.413(6) . ?
C015 C01M 1.372(7) . ?
C016 C01X 1.442(7) . ?
C016 C02F 1.351(7) . ?
C017 C01O 1.412(7) . ?
C018 H018 0.9500 . ?
C018 C01B 1.394(7) . ?
C018 C02Q 1.374(8) . ?
C019 H019 0.9500 . ?
C019 C01T 1.390(7) . ?
C01A H01A 0.9500 . ?
C01A C01L 1.363(7) . ?
C01A C022 1.415(7) . ?
C01B H01B 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C01T 1.399(7) . ?
C01D C02N 1.370(7) . ?
C01E C02F 1.458(6) . ?
C01E C02K 1.416(6) . ?
C01F H01F 0.9500 . ?
C01F C028 1.376(6) . ?
C01F C02A 1.403(6) . ?
C01H C01R 1.519(6) . ?
C01I H01I 0.9500 . ?
C01I C01Q 1.388(7) . ?
C01J H01J 0.9500 . ?
C01J C02R 1.384(6) . ?
C01K H01K 0.9500 . ?
C01K C01U 1.382(7) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C036 1.399(7) . ?
C01N C01R 1.509(6) . ?
C01N C023 1.441(6) . ?
C01N C027 1.363(6) . ?
C01O C02I 1.413(8) . ?
C01O C02S 1.431(6) . ?
C01P H01P 0.9500 . ?
C01P C02U 1.346(8) . ?
C01Q H01Q 0.9500 . ?
C01S H01S 0.9500 . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C026 1.418(7) . ?
C01V C02H 1.374(7) . ?
C01W C01Z 1.416(7) . ?
C01W C023 1.489(6) . ?
C01X C025 1.407(7) . ?
C01X C02H 1.411(7) . ?
C01Y C020 1.412(7) . ?
C01Y C024 1.517(7) . ?
C01Z C022 1.426(7) . ?
C01Z C02O 1.430(7) . ?
C020 H020 0.9500 . ?
C020 C02I 1.363(8) . ?
C021 H021 0.9500 . ?
C021 C02M 1.406(7) . ?
C021 C02S 1.368(7) . ?
C022 C02X 1.417(7) . ?
C023 C02C 1.375(6) . ?
C024 H024 1.0000 . ?
C024 C029 1.531(7) . ?
C024 C034 1.520(7) . ?
C025 H025 0.9500 . ?
C025 C02Z 1.404(7) . ?
C026 C02Z 1.385(7) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C02D 1.394(6) . ?
C029 H02L 0.9800 . ?
C029 H02M 0.9800 . ?
C029 H02P 0.9800 . ?
C02A C02Y 1.391(6) . ?
C02B H02B 0.9500 . ?
C02B C02D 1.385(6) . ?
C02B C02Y 1.379(7) . ?
C02C H02C 0.9500 . ?
C02G H02A 0.9800 . ?
C02G H02D 0.9800 . ?
C02G H02E 0.9800 . ?
C02H H02Q 0.9500 . ?
C02I H02R 0.9500 . ?
C02J H02F 0.9800 . ?
C02J H02G 0.9800 . ?
C02J H02H 0.9800 . ?
C02K H02S 0.9500 . ?
C02K C035 1.383(6) . ?
C02L H02T 0.9800 . ?
C02L H02U 0.9800 . ?
C02L H02Z 0.9800 . ?
C02M H02 0.9500 . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C032 1.373(8) . ?
C02P H02I 0.9800 . ?
C02P H02J 0.9800 . ?
C02P H02K 0.9800 . ?
C02P C02V 1.507(7) . ?
C02Q C02U 1.394(7) . ?
C02R C035 1.391(6) . ?
C02S H1 0.9500 . ?
C02T H2 0.9800 . ?
C02T H 0.9800 . ?
C02T HA 0.9800 . ?
C02U H3 0.9500 . ?
C02V H02V 1.0000 . ?
C02V C039 1.551(8) . ?
C02W H02W 0.9500 . ?
C02W C036 1.414(7) . ?
C02X H02X 0.9500 . ?
C02X C033 1.365(8) . ?
C02Y H02Y 0.9500 . ?
C02Z H4 0.9500 . ?
C031 H03G 0.9800 . ?
C031 H03H 0.9800 . ?
C031 H03I 0.9800 . ?
C032 H032 0.9500 . ?
C032 C033 1.390(8) . ?
C033 H033 0.9500 . ?
C034 H03J 0.9800 . ?
C034 H03K 0.9800 . ?
C034 H03L 0.9800 . ?
C035 H035 0.9500 . ?
C037 H03A 0.9800 . ?
C037 H03B 0.9800 . ?
C037 H03C 0.9800 . ?
C039 H03D 0.9800 . ?
C039 H03E 0.9800 . ?
C039 H03F 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
Br01 C00L C00T C019 -176.0(4) . . . . ?
Br01 C00L C02N C01D 179.0(4) . . . . ?
Br02 C02Q C02U C01P 178.7(4) . . . . ?
S003 N014 C027 C01N 169.0(3) . . . . ?
S003 N014 C02C C023 -170.3(3) . . . . ?
S004 N009 C00J C00O -166.4(3) . . . . ?
S004 N009 C00R C00P 165.6(3) . . . . ?
S004 C00W C01B C018 174.5(4) . . . . ?
S004 C00W C01P C02U -173.9(4) . . . . ?
O006 S003 N014 C027 38.1(4) . . . . ?
O006 S003 N014 C02C -155.5(4) . . . . ?
O006 S003 C01T C019 157.0(4) . . . . ?
O006 S003 C01T C01D -27.9(4) . . . . ?
O007 C00G C00K C01S 177.1(4) . . . . ?
O007 C00G C01I C01Q -177.7(4) . . . . ?
O008 S003 N014 C027 168.9(3) . . . . ?
O008 S003 N014 C02C -24.7(4) . . . . ?
O008 S003 C01T C019 20.7(5) . . . . ?
O008 S003 C01T C01D -164.2(4) . . . . ?
N009 S004 C00W C01B -84.3(4) . . . . ?
N009 S004 C00W C01P 92.6(4) . . . . ?
N009 C00J C00O C00P 2.2(5) . . . . ?
N009 C00J C00O C01C -177.8(4) . . . . ?
O00A C012 C01G O005 0.1(5) . . . . ?
O00A C012 C01G C013 178.4(5) . . . . ?
O00A C012 C02A C01F -45.4(6) . . . . ?
O00A C012 C02A C02Y 131.9(5) . . . . ?
O00B C00V C01U C01K -179.7(4) . . . . ?
O00D C016 C01X C025 15.3(6) . . . . ?
O00D C016 C01X C02H -163.5(4) . . . . ?
O00D C016 C02F O00C 0.9(5) . . . . ?
O00D C016 C02F C01E -179.9(5) . . . . ?
O00F S004 N009 C00J -172.6(4) . . . . ?
O00F S004 N009 C00R 27.3(4) . . . . ?
O00F S004 C00W C01B 163.2(4) . . . . ?
O00F S004 C00W C01P -19.9(4) . . . . ?
C00G C00K C01S C00X 0.1(7) . . . . ?
C00G C01I C01Q C00X 1.2(7) . . . . ?
O00H C026 C02Z C025 179.2(4) . . . . ?
O00I S004 N009 C00J -42.6(4) . . . . ?
O00I S004 N009 C00R 157.3(4) . . . . ?
O00I S004 C00W C01B 27.3(4) . . . . ?
O00I S004 C00W C01P -155.7(4) . . . . ?
C00J N009 C00R C00P 3.3(5) . . . . ?
C00J C00O C00P C00R -0.2(5) . . . . ?
C00J C00O C00P C00S -177.6(4) . . . . ?
C00J C00O C01C O00C 134.7(5) . . . . ?
C00J C00O C01C O00D -112.3(5) . . . . ?
C00J C00O C01C C00X 13.2(6) . . . . ?
C00K C00G C01I C01Q 1.6(7) . . . . ?
C00L C00T C019 C01T -3.7(7) . . . . ?
O00M C02R C035 C02K -179.2(5) . . . . ?
C00N C01E C02F O00C -147.4(4) . . . . ?
C00N C01E C02F C016 33.5(9) . . . . ?
C00N C01E C02K C035 -1.5(7) . . . . ?
C00N C01J C02R O00M -179.8(5) . . . . ?
C00N C01J C02R C035 -0.6(8) . . . . ?
C00O C00P C00R N009 -1.9(5) . . . . ?
C00O C00P C00S C017 91.6(6) . . . . ?
C00O C00P C00S C01Y -88.0(6) . . . . ?
C00P C00O C01C O00C -45.4(6) . . . . ?
C00P C00O C01C O00D 67.7(5) . . . . ?
C00P C00O C01C C00X -166.9(4) . . . . ?
C00P C00S C017 C010 -2.1(7) . . . . ?
C00P C00S C017 C01O 179.5(4) . . . . ?
C00P C00S C01Y C020 -178.7(4) . . . . ?
C00P C00S C01Y C024 -0.3(7) . . . . ?
C00Q C00V C01U C01K 2.5(7) . . . . ?
C00Q C011 C013 C01G -176.8(4) . . . . ?
C00Q C011 C013 C01K 3.0(7) . . . . ?
C00R N009 C00J C00O -3.5(5) . . . . ?
C00R C00P C00S C017 -85.3(6) . . . . ?
C00R C00P C00S C01Y 95.1(6) . . . . ?
C00S C00P C00R N009 175.6(4) . . . . ?
C00S C017 C01O C02I -0.8(7) . . . . ?
C00S C017 C01O C02S 178.9(4) . . . . ?
C00S C01Y C020 C02I -0.8(8) . . . . ?
C00S C01Y C024 C029 143.1(5) . . . . ?
C00S C01Y C024 C034 -93.0(6) . . . . ?
C00T C00L C02N C01D -1.0(7) . . . . ?
C00T C019 C01T S003 175.5(4) . . . . ?
C00T C019 C01T C01D 0.5(7) . . . . ?
C00U C01H C01R O005 -4.3(6) . . . . ?
C00U C01H C01R O00A -119.2(4) . . . . ?
C00U C01H C01R C01N 118.6(5) . . . . ?
C00U C02W C036 O00E -178.7(5) . . . . ?
C00U C02W C036 C01M 0.6(7) . . . . ?
C00V C00Q C011 C013 -0.9(7) . . . . ?
C00W S004 N009 C00J 71.9(4) . . . . ?
C00W S004 N009 C00R -88.2(4) . . . . ?
C00W C01P C02U C02Q -1.1(8) . . . . ?
C00Y C01W C01Z C022 1.1(7) . . . . ?
C00Y C01W C01Z C02O -178.1(5) . . . . ?
C00Y C01W C023 C01N -96.5(6) . . . . ?
C00Y C01W C023 C02C 82.7(6) . . . . ?
C010 C017 C01O C02I -179.3(5) . . . . ?
C010 C017 C01O C02S 0.4(7) . . . . ?
C011 C00Q C00V O00B -179.5(4) . . . . ?
C011 C00Q C00V C01U -1.9(7) . . . . ?
C011 C013 C01G O005 -11.6(6) . . . . ?
C011 C013 C01G C012 170.2(5) . . . . ?
C011 C013 C01K C01U -2.3(7) . . . . ?
C012 O00A C01R O005 -23.3(4) . . . . ?
C012 O00A C01R C01H 94.7(4) . . . . ?
C012 O00A C01R C01N -139.7(4) . . . . ?
C012 C02A C02Y C02B -177.5(5) . . . . ?
C013 C01K C01U C00V -0.3(7) . . . . ?
N014 S003 C01T C019 -91.3(4) . . . . ?
N014 S003 C01T C01D 83.8(4) . . . . ?
C015 C01H C01R O005 172.9(4) . . . . ?
C015 C01H C01R O00A 58.0(5) . . . . ?
C015 C01H C01R C01N -64.3(5) . . . . ?
C015 C01M C036 O00E 177.6(5) . . . . ?
C015 C01M C036 C02W -1.6(7) . . . . ?
C016 O00D C01C O00C -25.8(4) . . . . ?
C016 O00D C01C C00O -141.5(4) . . . . ?
C016 O00D C01C C00X 90.7(4) . . . . ?
C016 C01X C025 C02Z 178.8(4) . . . . ?
C016 C01X C02H C01V -179.2(4) . . . . ?
C017 C00S C01Y C020 1.7(7) . . . . ?
C017 C00S C01Y C024 -179.9(4) . . . . ?
C017 C010 C02M C021 -1.0(7) . . . . ?
C017 C01O C02I C020 1.8(8) . . . . ?
C017 C01O C02S C021 -1.1(7) . . . . ?
C018 C02Q C02U C01P -1.3(8) . . . . ?
C01A C022 C02X C033 -179.9(5) . . . . ?
C01B C00W C01P C02U 2.9(7) . . . . ?
C01B C018 C02Q Br02 -178.2(4) . . . . ?
C01B C018 C02Q C02U 1.8(8) . . . . ?
C01C O00C C02F C016 -17.2(5) . . . . ?
C01C O00C C02F C01E 163.4(4) . . . . ?
C01C O00D C016 C01X -165.3(4) . . . . ?
C01C O00D C016 C02F 16.0(5) . . . . ?
C01C C00O C00P C00R 179.8(4) . . . . ?
C01C C00O C00P C00S 2.5(7) . . . . ?
C01C C00X C01Q C01I 173.1(4) . . . . ?
C01C C00X C01S C00K -173.7(4) . . . . ?
C01E C00N C01J C02R -1.5(8) . . . . ?
C01E C02K C035 C02R -0.4(8) . . . . ?
C01F C028 C02D O00Z 174.8(4) . . . . ?
C01F C028 C02D C02B -1.9(7) . . . . ?
C01F C02A C02Y C02B -0.3(7) . . . . ?
C01G O005 C01R O00A 23.2(4) . . . . ?
C01G O005 C01R C01H -94.7(4) . . . . ?
C01G O005 C01R C01N 139.4(4) . . . . ?
C01G C012 C02A C01F 129.4(6) . . . . ?
C01G C012 C02A C02Y -53.3(8) . . . . ?
C01G C013 C01K C01U 177.4(4) . . . . ?
C01H C00U C02W C036 0.8(7) . . . . ?
C01H C015 C01M C036 1.2(7) . . . . ?
C01I C00G C00K C01S -2.2(7) . . . . ?
C01J C00N C01E C02F 177.4(5) . . . . ?
C01J C00N C01E C02K 2.5(7) . . . . ?
C01J C02R C035 C02K 1.5(8) . . . . ?
C01K C013 C01G O005 168.7(4) . . . . ?
C01K C013 C01G C012 -9.5(8) . . . . ?
C01L C00Y C01W C01Z -0.5(7) . . . . ?
C01L C00Y C01W C023 -178.4(4) . . . . ?
C01L C00Y C02V C02P -30.2(7) . . . . ?
C01L C00Y C02V C039 92.7(5) . . . . ?
C01L C01A C022 C01Z -2.2(7) . . . . ?
C01L C01A C022 C02X 178.6(5) . . . . ?
C01M C015 C01H C00U 0.1(7) . . . . ?
C01M C015 C01H C01R -177.1(4) . . . . ?
C01N C023 C02C N014 2.8(5) . . . . ?
C01P C00W C01B C018 -2.4(7) . . . . ?
C01Q C00X C01C O00C -60.0(5) . . . . ?
C01Q C00X C01C O00D -173.5(4) . . . . ?
C01Q C00X C01C C00O 61.3(5) . . . . ?
C01Q C00X C01S C00K 2.6(7) . . . . ?
C01R O005 C01G C012 -14.9(5) . . . . ?
C01R O005 C01G C013 166.4(4) . . . . ?
C01R O00A C012 C01G 14.7(5) . . . . ?
C01R O00A C012 C02A -169.1(4) . . . . ?
C01R C01N C023 C01W -3.8(7) . . . . ?
C01R C01N C023 C02C 176.9(4) . . . . ?
C01R C01N C027 N014 -178.2(4) . . . . ?
C01S C00X C01C O00C 116.2(4) . . . . ?
C01S C00X C01C O00D 2.7(6) . . . . ?
C01S C00X C01C C00O -122.5(5) . . . . ?
C01S C00X C01Q C01I -3.3(7) . . . . ?
C01T S003 N014 C027 -76.1(4) . . . . ?
C01T S003 N014 C02C 90.4(4) . . . . ?
C01T C01D C02N C00L -2.2(7) . . . . ?
C01V C026 C02Z C025 1.5(7) . . . . ?
C01W C00Y C01L C01A -1.5(7) . . . . ?
C01W C00Y C02V C02P 149.6(5) . . . . ?
C01W C00Y C02V C039 -87.5(6) . . . . ?
C01W C01Z C022 C01A 0.2(7) . . . . ?
C01W C01Z C022 C02X 179.4(4) . . . . ?
C01W C01Z C02O C032 -179.0(5) . . . . ?
C01W C023 C02C N014 -176.6(4) . . . . ?
C01X C016 C02F O00C -177.5(5) . . . . ?
C01X C016 C02F C01E 1.7(10) . . . . ?
C01X C025 C02Z C026 0.6(7) . . . . ?
C01Y C00S C017 C010 177.5(4) . . . . ?
C01Y C00S C017 C01O -0.9(7) . . . . ?
C01Y C020 C02I C01O -1.0(9) . . . . ?
C01Z C01W C023 C01N 85.6(6) . . . . ?
C01Z C01W C023 C02C -95.2(6) . . . . ?
C01Z C022 C02X C033 0.9(8) . . . . ?
C01Z C02O C032 C033 -1.8(9) . . . . ?
C020 C01Y C024 C029 -38.6(6) . . . . ?
C020 C01Y C024 C034 85.3(6) . . . . ?
C022 C01A C01L C00Y 2.9(8) . . . . ?
C022 C01Z C02O C032 1.8(8) . . . . ?
C022 C02X C033 C032 -0.9(9) . . . . ?
C023 C01N C01R O005 -72.1(5) . . . . ?
C023 C01N C01R O00A 41.7(6) . . . . ?
C023 C01N C01R C01H 164.7(4) . . . . ?
C023 C01N C027 N014 1.2(5) . . . . ?
C023 C01W C01Z C022 179.0(4) . . . . ?
C023 C01W C01Z C02O -0.2(7) . . . . ?
C024 C01Y C020 C02I -179.2(5) . . . . ?
C025 C01X C02H C01V 2.0(7) . . . . ?
C026 C01V C02H C01X 0.1(7) . . . . ?
C027 N014 C02C C023 -2.1(5) . . . . ?
C027 C01N C01R O005 107.2(5) . . . . ?
C027 C01N C01R O00A -139.0(4) . . . . ?
C027 C01N C01R C01H -16.0(6) . . . . ?
C027 C01N C023 C01W 176.8(4) . . . . ?
C027 C01N C023 C02C -2.5(5) . . . . ?
C028 C01F C02A C012 176.8(4) . . . . ?
C028 C01F C02A C02Y -0.6(7) . . . . ?
C02A C012 C01G O005 -174.9(5) . . . . ?
C02A C012 C01G C013 3.4(9) . . . . ?
C02A C01F C028 C02D 1.7(7) . . . . ?
C02C N014 C027 C01N 0.5(5) . . . . ?
C02D C02B C02Y C02A 0.1(8) . . . . ?
C02F O00C C01C O00D 26.3(4) . . . . ?
C02F O00C C01C C00O 143.2(4) . . . . ?
C02F O00C C01C C00X -91.5(4) . . . . ?
C02F C016 C01X C025 -166.4(5) . . . . ?
C02F C016 C01X C02H 14.9(8) . . . . ?
C02F C01E C02K C035 -176.7(5) . . . . ?
C02G O00E C036 C01M 1.7(7) . . . . ?
C02G O00E C036 C02W -179.2(5) . . . . ?
C02H C01V C026 O00H -179.8(4) . . . . ?
C02H C01V C026 C02Z -1.8(7) . . . . ?
C02H C01X C025 C02Z -2.4(7) . . . . ?
C02I C01O C02S C021 178.6(5) . . . . ?
C02J O00B C00V C00Q -8.3(7) . . . . ?
C02J O00B C00V C01U 173.9(4) . . . . ?
C02K C01E C02F O00C 27.4(6) . . . . ?
C02K C01E C02F C016 -151.7(6) . . . . ?
C02L O00M C02R C01J 2.6(8) . . . . ?
C02L O00M C02R C035 -176.6(5) . . . . ?
C02M C010 C017 C00S -177.8(5) . . . . ?
C02M C010 C017 C01O 0.6(7) . . . . ?
C02M C021 C02S C01O 0.8(7) . . . . ?
C02N C00L C00T C019 4.0(7) . . . . ?
C02N C01D C01T S003 -172.6(4) . . . . ?
C02N C01D C01T C019 2.4(7) . . . . ?
C02O C01Z C022 C01A 179.5(5) . . . . ?
C02O C01Z C022 C02X -1.3(7) . . . . ?
C02O C032 C033 C02X 1.3(10) . . . . ?
C02Q C018 C01B C00W 0.1(7) . . . . ?
C02S C01O C02I C020 -178.0(5) . . . . ?
C02S C021 C02M C010 0.3(7) . . . . ?
C02T O00H C026 C01V -171.5(4) . . . . ?
C02T O00H C026 C02Z 10.7(7) . . . . ?
C02V C00Y C01L C01A 178.3(5) . . . . ?
C02V C00Y C01W C01Z 179.7(4) . . . . ?
C02V C00Y C01W C023 1.8(7) . . . . ?
C02W C00U C01H C015 -1.2(7) . . . . ?
C02W C00U C01H C01R 176.0(4) . . . . ?
C02Y C02B C02D O00Z -175.6(5) . . . . ?
C02Y C02B C02D C028 1.0(7) . . . . ?
C031 O007 C00G C00K -175.1(4) . . . . ?
C031 O007 C00G C01I 4.2(7) . . . . ?
C037 O00Z C02D C028 170.9(5) . . . . ?
C037 O00Z C02D C02B -12.6(7) . . . . ?
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 0.289 -0.057 0.001 291.3 48.5 ?
