#------------------------------------------------------------------------------
#$Date: 2022-10-11 03:40:14 +0300 (Tue, 11 Oct 2022) $
#$Revision: 278519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/89/7158919.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_7158919
loop_
_publ_author_name
'Sha, Hong-Kai'
'Qian, Yu'
'Yang, Xiangji'
'Dong, Kuiyong'
'Xu, Xinfang'
'Hu, Wenhao'
_publ_section_title
;
 A copper-catalyzed three-component reaction of dithioacetals with diazo
 ketones and ketimines
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01679F
_journal_year                    2022
_chemical_formula_moiety         'C39 H37 Br N2 O5 S2'
_chemical_formula_sum            'C39 H37 Br N2 O5 S2'
_chemical_formula_weight         757.73
_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             2021-05-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-25 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.9000(10)
_cell_angle_beta                 107.4510(10)
_cell_angle_gamma                105.810(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1834(2)
_cell_length_b                   12.1739(2)
_cell_length_c                   15.8758(2)
_cell_measurement_reflns_used    13112
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.5850
_cell_measurement_theta_min      2.9260
_cell_volume                     1787.67(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (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      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 109.00   0.50    2.00    --   46.62  21.00  63.00   54
  2  ω     91.00 176.00   0.50    8.00    --  105.44  21.00  63.00  170
  3  ω     90.00 177.00   0.50    8.00    --  105.44  30.00 150.00  174
  4  ω     68.00 110.00   0.50    8.00    --  105.44-125.00   0.00   84
  5  ω     69.00 110.00   0.50    8.00    --  105.44-125.00 -60.00   82
  6  ω     77.00 110.00   0.50    8.00    --  105.44-125.00-120.00   66
  7  ω     82.00 107.00   0.50    8.00    --  105.44 -77.00-180.00   50
  8  ω     42.00  68.00   0.50    8.00    --  105.44 -77.00-180.00   52
  9  ω     35.00  61.00   0.50    8.00    --  105.44 -61.00-120.00   52
 10  ω     33.00  72.00   0.50    8.00    --  105.44 -61.00 -90.00   78
 11  ω     34.00  73.00   0.50    8.00    --  105.44 -61.00-150.00   78
 12  ω     33.00  70.00   0.50    8.00    --  105.44 -61.00-180.00   74
 13  ω     66.00 120.00   0.50    2.00    --   46.62  38.00-120.00  108
 14  ω     89.00 164.00   0.50    8.00    --  105.44  77.00-180.00  150
 15  ω     34.00  64.00   0.50    2.00    --   46.62  21.00  63.00   60
 16  ω     37.00  72.00   0.50    8.00    --  105.44 -61.00  60.00   70
 17  ω     41.00  71.00   0.50    8.00    --  105.44 -61.00  30.00   60
 18  ω     34.00 102.00   0.50    8.00    --  105.44 -94.00   0.00  136
 19  ω     33.00  64.00   0.50    8.00    --  105.44-125.00   0.00   62
 20  ω     19.00  70.00   0.50    2.00    --   46.62-125.00 120.00  102
 21  ω     52.00 111.00   0.50    8.00    --  105.44-125.00 120.00  118
 22  ω    -24.00   6.00   0.50    2.00    --   46.62 -21.00-102.00   60
 23  ω    -63.00 -21.00   0.50    2.00    --  -46.62  57.00 -60.00   84
 24  ω    -16.00  25.00   0.50    2.00    --  -46.62  57.00 -60.00   82
 25  ω    -24.00  25.00   0.50    2.00    --  -46.62  19.00-150.00   98
 26  ω    -59.00 -30.00   0.50    8.00    -- -100.00 125.00 -60.00   58
 27  ω    -66.00 -41.00   0.50    8.00    -- -100.00 108.00  12.74   50
 28  ω    -67.00 -36.00   0.50    8.00    -- -100.00  61.00 -30.00   62
 29  ω    -26.00  30.00   0.50    2.00    --  -46.62  21.00  63.00  112
 30  ω    -69.00 -28.00   0.50    8.00    -- -100.00  61.00-120.00   82
 31  ω    -96.00 -40.00   0.50    2.00    --  -46.62 -21.00-102.00  112
 32  ω    -89.00 -14.00   0.50    2.00    --  -46.62 125.00 150.00  150
 33  ω    -94.00 -41.00   0.50    8.00    -- -100.00 125.00 150.00  106
 34  ω   -105.00 -49.00   0.50    8.00    -- -100.00 125.00  60.00  112
 35  ω   -103.00 -44.00   0.50    8.00    -- -100.00 125.00 120.00  118
 36  ω   -106.00 -46.00   0.50    8.00    -- -100.00 125.00  90.00  120
 37  ω   -107.00 -74.00   0.50    8.00    -- -100.00 108.00  12.74   66
 38  ω   -107.00 -75.00   0.50    8.00    -- -100.00 105.00 -11.63   64
 39  ω   -167.00-117.00   0.50    8.00    -- -100.00 -21.00-102.00  100
 40  ω   -172.00-121.00   0.50    8.00    -- -100.00 -61.00 -30.00  102
 41  ω   -173.00 -84.00   0.50    8.00    -- -100.00 -61.00  30.00  178
 42  ω   -167.00-105.00   0.50    8.00    -- -100.00 -61.00 150.00  124
;
_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      0.1198662000
_diffrn_orient_matrix_UB_12      -0.0308876000
_diffrn_orient_matrix_UB_13      -0.0274289000
_diffrn_orient_matrix_UB_21      0.0811466000
_diffrn_orient_matrix_UB_22      0.1292636000
_diffrn_orient_matrix_UB_23      0.0097285000
_diffrn_orient_matrix_UB_31      0.0819568000
_diffrn_orient_matrix_UB_32      -0.0013742000
_diffrn_orient_matrix_UB_33      0.0985879000
_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  0.0285
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.094
_diffrn_reflns_theta_min         2.949
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.408
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0314
_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)+(0.0253P)²+1.0907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6403
_reflns_number_total             7135
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01679f2.cif
_cod_data_source_block           shhk_210520
_cod_original_cell_volume        1787.67(5)
_cod_database_code               7158919
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOBr
_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   0.863
_shelx_estimated_absorpt_t_min   0.863
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 N009(H009), C00G(H00G), C00L(H00L), C00Q(H00Q), C00R(H00R), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011),
 C012(H012), C014(H014), C017(H017), C018(H018), C019(H019), C01A(H01J),
 C01C(H01N), C01D(H01O)
2.c Idealised Me refined as rotating group:
 C00Z(H00C,H00D,H00E), C013(H01A,H01B,H01C), C015(H01D,H01E,H01F), C016(H01G,
 H01H,H01I), C01B(H01K,H01L,H01M)
;
_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 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.724
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
Br01 Br 0.61007(2) 0.41009(2) 0.57813(2) 0.04065(7) Uani 1 1 d . . . . .
S1 S -0.06330(5) 0.33174(4) 0.05842(3) 0.02700(10) Uani 1 1 d . . . . .
S S 0.43415(5) 0.51203(4) 0.20709(3) 0.02897(10) Uani 1 1 d . . . . .
O004 O 0.19539(13) 0.32451(11) 0.07832(8) 0.0263(3) Uani 1 1 d . . . . .
O005 O 0.56910(14) 0.05869(11) 0.24973(9) 0.0297(3) Uani 1 1 d . . . . .
O006 O 0.41317(13) 0.15125(12) 0.27391(8) 0.0298(3) Uani 1 1 d . . . . .
O007 O 0.68831(13) 0.42269(11) 0.11054(8) 0.0286(3) Uani 1 1 d . . . . .
O008 O -0.10983(14) 0.26992(12) 0.21044(9) 0.0310(3) Uani 1 1 d . . . . .
N009 N 0.58874(15) 0.23418(13) 0.21476(9) 0.0235(3) Uani 1 1 d . . . . .
H009 H 0.642617 0.219088 0.186016 0.028 Uiso 1 1 calc R U . . .
N00A N 0.80958(15) 0.49058(13) 0.25952(9) 0.0255(3) Uani 1 1 d . . . . .
C00B C 0.00979(19) 0.25652(15) 0.24679(12) 0.0247(3) Uani 1 1 d . . . . .
C00C C 0.58051(18) 0.35146(15) 0.22543(11) 0.0232(3) Uani 1 1 d . . . . .
C00D C 0.64163(18) 0.40311(15) 0.32426(11) 0.0242(3) Uani 1 1 d . . . . .
C00E C 0.51364(18) 0.14775(16) 0.24894(11) 0.0251(4) Uani 1 1 d . . . . .
C00F C 0.69723(18) 0.42538(15) 0.18870(11) 0.0240(3) Uani 1 1 d . . . . .
C00G C 0.11822(19) 0.27454(16) 0.20335(12) 0.0271(4) Uani 1 1 d . . . . .
H00G H 0.206376 0.263318 0.232825 0.032 Uiso 1 1 calc R U . . .
C00H C 0.32432(18) 0.29428(16) 0.11453(11) 0.0237(3) Uani 1 1 d . . . . .
C00I C 0.77859(19) 0.48166(16) 0.33975(11) 0.0253(4) Uani 1 1 d . . . . .
C00J C 0.96740(19) 0.68452(16) 0.25757(12) 0.0271(4) Uani 1 1 d . . . . .
C00K C 0.09624(18) 0.30717(15) 0.12132(12) 0.0243(3) Uani 1 1 d . . . . .
C00L C 0.5897(2) 0.38017(17) 0.39420(12) 0.0277(4) Uani 1 1 d . . . . .
H00L H 0.499414 0.327870 0.385233 0.033 Uiso 1 1 calc R U . . .
C00M C 0.04241(19) 0.22103(15) 0.33790(12) 0.0258(4) Uani 1 1 d . . . . .
C00N C 0.43601(18) 0.36987(16) 0.17658(11) 0.0237(3) Uani 1 1 d . . . . .
C00O C 0.31357(18) 0.18411(16) 0.06490(11) 0.0254(4) Uani 1 1 d . . . . .
C00P C 0.94821(19) 0.55703(16) 0.25274(12) 0.0284(4) Uani 1 1 d . . . . .
H00A H 0.956080 0.529100 0.196683 0.034 Uiso 1 1 calc R U . . .
H00B H 1.025461 0.544295 0.300648 0.034 Uiso 1 1 calc R U . . .
C00Q C 0.8108(2) 0.51662(17) 0.49393(12) 0.0323(4) Uani 1 1 d . . . . .
H00Q H 0.865782 0.554255 0.551293 0.039 Uiso 1 1 calc R U . . .
C00R C 0.8638(2) 0.53987(17) 0.42328(12) 0.0302(4) Uani 1 1 d . . . . .
H00R H 0.953603 0.592912 0.432268 0.036 Uiso 1 1 calc R U . . .
C00S C 0.5087(2) -0.04832(17) 0.28291(13) 0.0324(4) Uani 1 1 d . . . . .
C00T C 0.6772(2) 0.43800(17) 0.47900(12) 0.0296(4) Uani 1 1 d . . . . .
C00U C 0.4093(2) 0.18130(17) 0.01803(12) 0.0299(4) Uani 1 1 d . . . . .
H00U H 0.483782 0.247330 0.021161 0.036 Uiso 1 1 calc R U . . .
C00V C 1.0815(2) 0.76339(18) 0.32305(13) 0.0348(4) Uani 1 1 d . . . . .
H00V H 1.146695 0.737687 0.365874 0.042 Uiso 1 1 calc R U . . .
C00W C 0.3926(2) 0.07947(18) -0.03319(12) 0.0350(4) Uani 1 1 d . . . . .
H00W H 0.456402 0.077609 -0.064283 0.042 Uiso 1 1 calc R U . . .
C00X C 0.2029(2) 0.08427(17) 0.05939(13) 0.0326(4) Uani 1 1 d . . . . .
H00X H 0.138687 0.085451 0.090282 0.039 Uiso 1 1 calc R U . . .
C00Y C 0.1758(2) 0.20993(19) 0.38606(13) 0.0357(4) Uani 1 1 d . . . . .
H00Y H 0.249436 0.223391 0.361063 0.043 Uiso 1 1 calc R U . . .
C00Z C -0.0319(2) 0.35150(19) -0.04688(13) 0.0354(4) Uani 1 1 d . . . . .
H00C H -0.113133 0.367366 -0.087856 0.053 Uiso 1 1 calc R U . . .
H00D H -0.019466 0.282596 -0.071053 0.053 Uiso 1 1 calc R U . . .
H00E H 0.053510 0.415034 -0.037597 0.053 Uiso 1 1 calc R U . . .
C010 C -0.0663(2) 0.19886(19) 0.37690(13) 0.0364(5) Uani 1 1 d . . . . .
H010 H -0.156239 0.205746 0.345836 0.044 Uiso 1 1 calc R U . . .
C011 C 0.8719(2) 0.72505(18) 0.19377(14) 0.0361(4) Uani 1 1 d . . . . .
H011 H 0.793836 0.672943 0.150097 0.043 Uiso 1 1 calc R U . . .
C012 C 0.2822(2) -0.01924(19) -0.03848(13) 0.0384(5) Uani 1 1 d . . . . .
H012 H 0.271330 -0.087027 -0.073215 0.046 Uiso 1 1 calc R U . . .
C013 C 0.3588(2) -0.11061(19) 0.21900(14) 0.0381(4) Uani 1 1 d . . . . .
H01A H 0.295489 -0.065194 0.220082 0.057 Uiso 1 1 calc R U . . .
H01B H 0.322966 -0.184073 0.236728 0.057 Uiso 1 1 calc R U . . .
H01C H 0.363016 -0.122001 0.159697 0.057 Uiso 1 1 calc R U . . .
C014 C 0.1878(2) -0.01646(18) 0.00836(14) 0.0370(4) Uani 1 1 d . . . . .
H014 H 0.113911 -0.082835 0.005386 0.044 Uiso 1 1 calc R U . . .
C015 C 0.6135(3) -0.11532(19) 0.28073(16) 0.0427(5) Uani 1 1 d . . . . .
H01D H 0.612217 -0.130418 0.220497 0.064 Uiso 1 1 calc R U . . .
H01E H 0.585607 -0.187062 0.302792 0.064 Uiso 1 1 calc R U . . .
H01F H 0.709148 -0.070909 0.317529 0.064 Uiso 1 1 calc R U . . .
C016 C 0.4130(2) 0.56698(18) 0.10133(14) 0.0383(5) Uani 1 1 d . . . . .
H01G H 0.319745 0.525620 0.059681 0.058 Uiso 1 1 calc R U . . .
H01H H 0.486725 0.556884 0.078377 0.058 Uiso 1 1 calc R U . . .
H01I H 0.421300 0.647522 0.109950 0.058 Uiso 1 1 calc R U . . .
C017 C 0.0913(2) 0.1574(2) 0.50842(14) 0.0412(5) Uani 1 1 d . . . . .
H017 H 0.107601 0.136648 0.565362 0.049 Uiso 1 1 calc R U . . .
C018 C 0.2000(2) 0.1790(2) 0.47093(14) 0.0430(5) Uani 1 1 d . . . . .
H018 H 0.289941 0.172761 0.502761 0.052 Uiso 1 1 calc R U . . .
C019 C 1.0988(2) 0.88085(19) 0.32488(15) 0.0432(5) Uani 1 1 d . . . . .
H019 H 1.173989 0.933392 0.369895 0.052 Uiso 1 1 calc R U . . .
C01A C -0.0419(2) 0.1669(2) 0.46084(14) 0.0443(5) Uani 1 1 d . . . . .
H01J H -0.115759 0.151617 0.485656 0.053 Uiso 1 1 calc R U . . .
C01B C 0.5109(2) -0.0219(2) 0.37826(13) 0.0405(5) Uani 1 1 d . . . . .
H01K H 0.606831 0.022098 0.414871 0.061 Uiso 1 1 calc R U . . .
H01L H 0.481866 -0.092869 0.401080 0.061 Uiso 1 1 calc R U . . .
H01M H 0.445490 0.021647 0.378900 0.061 Uiso 1 1 calc R U . . .
C01C C 0.8920(3) 0.8420(2) 0.19481(17) 0.0467(5) Uani 1 1 d . . . . .
H01N H 0.828955 0.868344 0.151063 0.056 Uiso 1 1 calc R U . . .
C01D C 1.0051(3) 0.9196(2) 0.26036(17) 0.0463(5) Uani 1 1 d . . . . .
H01O H 1.018196 0.998364 0.261056 0.056 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
C00K S1 C00Z 101.34(9) . . ?
C00N S C016 100.82(9) . . ?
C00K O004 C00H 119.74(13) . . ?
C00E O005 C00S 121.20(14) . . ?
C00C N009 H009 119.0 . . ?
C00E N009 H009 119.0 . . ?
C00E N009 C00C 121.96(14) . . ?
C00F N00A C00I 111.90(14) . . ?
C00F N00A C00P 123.56(14) . . ?
C00I N00A C00P 124.47(15) . . ?
O008 C00B C00G 121.52(16) . . ?
O008 C00B C00M 119.21(15) . . ?
C00G C00B C00M 119.27(15) . . ?
N009 C00C C00D 110.26(14) . . ?
N009 C00C C00F 105.36(13) . . ?
N009 C00C C00N 116.69(14) . . ?
C00D C00C C00F 101.28(13) . . ?
C00N C00C C00D 113.54(14) . . ?
C00N C00C C00F 108.20(13) . . ?
C00I C00D C00C 108.14(14) . . ?
C00L C00D C00C 131.77(16) . . ?
C00L C00D C00I 119.96(16) . . ?
O005 C00E N009 108.80(14) . . ?
O006 C00E O005 126.27(17) . . ?
O006 C00E N009 124.93(17) . . ?
O007 C00F N00A 126.73(16) . . ?
O007 C00F C00C 125.39(16) . . ?
N00A C00F C00C 107.87(14) . . ?
C00B C00G H00G 118.8 . . ?
C00K C00G C00B 122.37(16) . . ?
C00K C00G H00G 118.8 . . ?
O004 C00H C00O 109.97(14) . . ?
C00N C00H O004 118.81(16) . . ?
C00N C00H C00O 130.70(15) . . ?
C00D C00I N00A 110.13(15) . . ?
C00R C00I N00A 127.69(17) . . ?
C00R C00I C00D 122.17(16) . . ?
C00V C00J C00P 121.24(17) . . ?
C00V C00J C011 118.90(18) . . ?
C011 C00J C00P 119.83(17) . . ?
O004 C00K S1 112.16(12) . . ?
C00G C00K S1 123.84(14) . . ?
C00G C00K O004 124.00(16) . . ?
C00D C00L H00L 121.1 . . ?
C00D C00L C00T 117.73(17) . . ?
C00T C00L H00L 121.1 . . ?
C00Y C00M C00B 123.47(16) . . ?
C00Y C00M C010 118.23(17) . . ?
C010 C00M C00B 118.30(16) . . ?
C00C C00N S 111.76(12) . . ?
C00H C00N S 121.74(13) . . ?
C00H C00N C00C 126.41(16) . . ?
C00U C00O C00H 119.97(16) . . ?
C00X C00O C00H 120.64(16) . . ?
C00X C00O C00U 119.25(17) . . ?
N00A C00P C00J 113.06(15) . . ?
N00A C00P H00A 109.0 . . ?
N00A C00P H00B 109.0 . . ?
C00J C00P H00A 109.0 . . ?
C00J C00P H00B 109.0 . . ?
H00A C00P H00B 107.8 . . ?
C00R C00Q H00Q 119.9 . . ?
C00T C00Q H00Q 119.9 . . ?
C00T C00Q C00R 120.13(17) . . ?
C00I C00R C00Q 117.72(18) . . ?
C00I C00R H00R 121.1 . . ?
C00Q C00R H00R 121.1 . . ?
O005 C00S C013 109.05(15) . . ?
O005 C00S C015 102.24(15) . . ?
O005 C00S C01B 110.65(16) . . ?
C013 C00S C015 111.13(18) . . ?
C013 C00S C01B 112.98(17) . . ?
C015 C00S C01B 110.26(17) . . ?
C00L C00T Br01 119.44(14) . . ?
C00Q C00T Br01 118.28(14) . . ?
C00Q C00T C00L 122.27(17) . . ?
C00O C00U H00U 120.2 . . ?
C00W C00U C00O 119.68(18) . . ?
C00W C00U H00U 120.2 . . ?
C00J C00V H00V 119.9 . . ?
C00J C00V C019 120.2(2) . . ?
C019 C00V H00V 119.9 . . ?
C00U C00W H00W 119.7 . . ?
C012 C00W C00U 120.70(19) . . ?
C012 C00W H00W 119.7 . . ?
C00O C00X H00X 119.8 . . ?
C014 C00X C00O 120.44(19) . . ?
C014 C00X H00X 119.8 . . ?
C00M C00Y H00Y 119.7 . . ?
C018 C00Y C00M 120.63(19) . . ?
C018 C00Y H00Y 119.7 . . ?
S1 C00Z H00C 109.5 . . ?
S1 C00Z H00D 109.5 . . ?
S1 C00Z H00E 109.5 . . ?
H00C C00Z H00D 109.5 . . ?
H00C C00Z H00E 109.5 . . ?
H00D C00Z H00E 109.5 . . ?
C00M C010 H010 119.6 . . ?
C01A C010 C00M 120.78(19) . . ?
C01A C010 H010 119.6 . . ?
C00J C011 H011 119.7 . . ?
C01C C011 C00J 120.5(2) . . ?
C01C C011 H011 119.7 . . ?
C00W C012 H012 120.2 . . ?
C00W C012 C014 119.55(19) . . ?
C014 C012 H012 120.2 . . ?
C00S C013 H01A 109.5 . . ?
C00S C013 H01B 109.5 . . ?
C00S C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00X C014 C012 120.4(2) . . ?
C00X C014 H014 119.8 . . ?
C012 C014 H014 119.8 . . ?
C00S C015 H01D 109.5 . . ?
C00S C015 H01E 109.5 . . ?
C00S C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
S C016 H01G 109.5 . . ?
S C016 H01H 109.5 . . ?
S C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C018 C017 H017 120.2 . . ?
C018 C017 C01A 119.51(19) . . ?
C01A C017 H017 120.2 . . ?
C00Y C018 H018 119.8 . . ?
C017 C018 C00Y 120.3(2) . . ?
C017 C018 H018 119.8 . . ?
C00V C019 H019 119.9 . . ?
C01D C019 C00V 120.2(2) . . ?
C01D C019 H019 119.9 . . ?
C010 C01A C017 120.52(19) . . ?
C010 C01A H01J 119.7 . . ?
C017 C01A H01J 119.7 . . ?
C00S C01B H01K 109.5 . . ?
C00S C01B H01L 109.5 . . ?
C00S C01B H01M 109.5 . . ?
H01K C01B H01L 109.5 . . ?
H01K C01B H01M 109.5 . . ?
H01L C01B H01M 109.5 . . ?
C011 C01C H01N 119.9 . . ?
C01D C01C C011 120.2(2) . . ?
C01D C01C H01N 119.9 . . ?
C019 C01D C01C 120.0(2) . . ?
C019 C01D H01O 120.0 . . ?
C01C C01D H01O 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C00T 1.9060(18) . ?
S1 C00K 1.7458(18) . ?
S1 C00Z 1.809(2) . ?
S C00N 1.7800(18) . ?
S C016 1.813(2) . ?
O004 C00H 1.422(2) . ?
O004 C00K 1.357(2) . ?
O005 C00E 1.351(2) . ?
O005 C00S 1.476(2) . ?
O006 C00E 1.213(2) . ?
O007 C00F 1.215(2) . ?
O008 C00B 1.241(2) . ?
N009 H009 0.8600 . ?
N009 C00C 1.457(2) . ?
N009 C00E 1.362(2) . ?
N00A C00F 1.359(2) . ?
N00A C00I 1.404(2) . ?
N00A C00P 1.462(2) . ?
C00B C00G 1.443(2) . ?
C00B C00M 1.497(2) . ?
C00C C00D 1.532(2) . ?
C00C C00F 1.565(2) . ?
C00C C00N 1.526(2) . ?
C00D C00I 1.401(3) . ?
C00D C00L 1.376(2) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.353(3) . ?
C00H C00N 1.333(3) . ?
C00H C00O 1.481(3) . ?
C00I C00R 1.376(3) . ?
C00J C00P 1.506(3) . ?
C00J C00V 1.385(3) . ?
C00J C011 1.392(3) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.395(3) . ?
C00M C00Y 1.391(3) . ?
C00M C010 1.395(3) . ?
C00O C00U 1.399(2) . ?
C00O C00X 1.392(3) . ?
C00P H00A 0.9700 . ?
C00P H00B 0.9700 . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.393(3) . ?
C00Q C00T 1.377(3) . ?
C00R H00R 0.9300 . ?
C00S C013 1.516(3) . ?
C00S C015 1.517(3) . ?
C00S C01B 1.524(3) . ?
C00U H00U 0.9300 . ?
C00U C00W 1.388(3) . ?
C00V H00V 0.9300 . ?
C00V C019 1.390(3) . ?
C00W H00W 0.9300 . ?
C00W C012 1.383(3) . ?
C00X H00X 0.9300 . ?
C00X C014 1.381(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C018 1.386(3) . ?
C00Z H00C 0.9600 . ?
C00Z H00D 0.9600 . ?
C00Z H00E 0.9600 . ?
C010 H010 0.9300 . ?
C010 C01A 1.377(3) . ?
C011 H011 0.9300 . ?
C011 C01C 1.380(3) . ?
C012 H012 0.9300 . ?
C012 C014 1.386(3) . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H014 0.9300 . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C016 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C017 H017 0.9300 . ?
C017 C018 1.379(3) . ?
C017 C01A 1.379(3) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01D 1.375(4) . ?
C01A H01J 0.9300 . ?
C01B H01K 0.9600 . ?
C01B H01L 0.9600 . ?
C01B H01M 0.9600 . ?
C01C H01N 0.9300 . ?
C01C C01D 1.375(4) . ?
C01D H01O 0.9300 . ?
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
O004 C00H C00N S -6.3(2) . . . . ?
O004 C00H C00N C00C 177.63(14) . . . . ?
O004 C00H C00O C00U 117.50(17) . . . . ?
O004 C00H C00O C00X -58.2(2) . . . . ?
O008 C00B C00G C00K 0.2(3) . . . . ?
O008 C00B C00M C00Y -176.39(18) . . . . ?
O008 C00B C00M C010 3.0(3) . . . . ?
N009 C00C C00D C00I 104.59(16) . . . . ?
N009 C00C C00D C00L -71.2(2) . . . . ?
N009 C00C C00F O007 72.3(2) . . . . ?
N009 C00C C00F N00A -106.70(15) . . . . ?
N009 C00C C00N S 172.28(11) . . . . ?
N009 C00C C00N C00H -11.3(2) . . . . ?
N00A C00I C00R C00Q -179.67(17) . . . . ?
C00B C00G C00K S1 0.2(3) . . . . ?
C00B C00G C00K O004 -179.76(16) . . . . ?
C00B C00M C00Y C018 178.67(19) . . . . ?
C00B C00M C010 C01A -179.4(2) . . . . ?
C00C N009 C00E O005 -164.23(14) . . . . ?
C00C N009 C00E O006 16.1(3) . . . . ?
C00C C00D C00I N00A 3.01(19) . . . . ?
C00C C00D C00I C00R -177.83(16) . . . . ?
C00C C00D C00L C00T 175.83(18) . . . . ?
C00D C00C C00F O007 -172.80(17) . . . . ?
C00D C00C C00F N00A 8.20(17) . . . . ?
C00D C00C C00N S 42.36(17) . . . . ?
C00D C00C C00N C00H -141.20(17) . . . . ?
C00D C00I C00R C00Q 1.3(3) . . . . ?
C00D C00L C00T Br01 179.63(13) . . . . ?
C00D C00L C00T C00Q 0.6(3) . . . . ?
C00E O005 C00S C013 68.4(2) . . . . ?
C00E O005 C00S C015 -173.92(16) . . . . ?
C00E O005 C00S C01B -56.5(2) . . . . ?
C00E N009 C00C C00D 63.90(19) . . . . ?
C00E N009 C00C C00F 172.42(14) . . . . ?
C00E N009 C00C C00N -67.5(2) . . . . ?
C00F N00A C00I C00D 2.7(2) . . . . ?
C00F N00A C00I C00R -176.39(18) . . . . ?
C00F N00A C00P C00J 104.37(19) . . . . ?
C00F C00C C00D C00I -6.60(17) . . . . ?
C00F C00C C00D C00L 177.64(18) . . . . ?
C00F C00C C00N S -69.22(15) . . . . ?
C00F C00C C00N C00H 107.22(19) . . . . ?
C00G C00B C00M C00Y 3.5(3) . . . . ?
C00G C00B C00M C010 -177.06(18) . . . . ?
C00H O004 C00K S1 -171.96(12) . . . . ?
C00H O004 C00K C00G 8.0(3) . . . . ?
C00H C00O C00U C00W -175.71(16) . . . . ?
C00H C00O C00X C014 175.84(17) . . . . ?
C00I N00A C00F O007 173.94(17) . . . . ?
C00I N00A C00F C00C -7.08(19) . . . . ?
C00I N00A C00P C00J -78.9(2) . . . . ?
C00I C00D C00L C00T 0.5(3) . . . . ?
C00J C00V C019 C01D -1.8(3) . . . . ?
C00J C011 C01C C01D -1.5(3) . . . . ?
C00K O004 C00H C00N -84.8(2) . . . . ?
C00K O004 C00H C00O 102.58(17) . . . . ?
C00L C00D C00I N00A 179.36(16) . . . . ?
C00L C00D C00I C00R -1.5(3) . . . . ?
C00M C00B C00G C00K -179.67(17) . . . . ?
C00M C00Y C018 C017 0.8(4) . . . . ?
C00M C010 C01A C017 0.7(4) . . . . ?
C00N C00C C00D C00I -122.34(16) . . . . ?
C00N C00C C00D C00L 61.9(2) . . . . ?
C00N C00C C00F O007 -53.2(2) . . . . ?
C00N C00C C00F N00A 127.81(15) . . . . ?
C00N C00H C00O C00U -54.0(3) . . . . ?
C00N C00H C00O C00X 130.3(2) . . . . ?
C00O C00H C00N S 164.59(15) . . . . ?
C00O C00H C00N C00C -11.5(3) . . . . ?
C00O C00U C00W C012 0.1(3) . . . . ?
C00O C00X C014 C012 -0.4(3) . . . . ?
C00P N00A C00F O007 -9.0(3) . . . . ?
C00P N00A C00F C00C 170.02(15) . . . . ?
C00P N00A C00I C00D -174.35(16) . . . . ?
C00P N00A C00I C00R 6.5(3) . . . . ?
C00P C00J C00V C019 178.51(17) . . . . ?
C00P C00J C011 C01C -176.90(19) . . . . ?
C00R C00Q C00T Br01 -179.78(14) . . . . ?
C00R C00Q C00T C00L -0.7(3) . . . . ?
C00S O005 C00E O006 0.0(3) . . . . ?
C00S O005 C00E N009 -179.63(15) . . . . ?
C00T C00Q C00R C00I -0.2(3) . . . . ?
C00U C00O C00X C014 0.1(3) . . . . ?
C00U C00W C012 C014 -0.4(3) . . . . ?
C00V C00J C00P N00A 121.34(18) . . . . ?
C00V C00J C011 C01C 1.1(3) . . . . ?
C00V C019 C01D C01C 1.4(3) . . . . ?
C00W C012 C014 C00X 0.6(3) . . . . ?
C00X C00O C00U C00W 0.1(3) . . . . ?
C00Y C00M C010 C01A 0.0(3) . . . . ?
C00Z S1 C00K O004 7.66(15) . . . . ?
C00Z S1 C00K C00G -172.29(17) . . . . ?
C010 C00M C00Y C018 -0.8(3) . . . . ?
C011 C00J C00P N00A -60.7(2) . . . . ?
C011 C00J C00V C019 0.5(3) . . . . ?
C011 C01C C01D C019 0.3(3) . . . . ?
C016 S C00N C00C 116.13(13) . . . . ?
C016 S C00N C00H -60.50(16) . . . . ?
C018 C017 C01A C010 -0.7(4) . . . . ?
C01A C017 C018 C00Y 0.0(4) . . . . ?
