#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:39:26 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/88/4038801.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_4038801
loop_
_publ_author_name
'Deng, Qingsong'
'Yu, Aimin'
'Zhou, Jie'
'Cao, Qin'
'Meng, Xiangtai'
_publ_section_title
;
 Construction of Benzothiophene or
 Benzothiopheno[2,3-e]azepinedione Derivatives via Three-Component
 Domino or One-Pot Sequences.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12270
_journal_page_last               12283
_journal_paper_doi               10.1021/acs.joc.0c01505
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C21 H20 Br N O2 S'
_chemical_formula_sum            'C21 H20 Br N O2 S'
_chemical_formula_weight         430.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.930(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6616(2)
_cell_length_b                   9.18547(12)
_cell_length_c                   17.0339(3)
_cell_measurement_reflns_used    7829
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      78.8530
_cell_measurement_theta_min      3.5660
_cell_volume                     1968.65(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     25.00  89.00   0.50    0.50    --    0.00  57.00 -30.00  128
  2  ω    -43.00 -16.00   0.50    0.50    --    0.00 -57.00 -30.00   54
  3  ω    -69.00  30.00   0.50    0.50    --    0.00 -37.00-150.00  198
  4  ω    -85.00 -56.00   0.50    0.50    --    0.00 -57.00 -30.00   58
  5  ω     17.00  42.00   0.50    1.00    --  106.20 -30.00   0.00   50
  6  ω     84.00 110.00   0.50    1.00    --  106.20  82.00   0.00   52
  7  ω    118.00 196.00   0.50    1.00    --  106.20  77.00 -60.00  156
  8  ω     19.00  44.00   0.50    1.00    --  106.20 -61.00 150.00   50
  9  ω     17.00 142.00   0.50    1.00    --  106.20 -82.00 -30.00  250
 10  ω     82.00 136.00   0.50    1.00    --  106.20 -61.00 150.00  108
 11  ω     78.00 108.00   0.50    1.00    --  106.20  61.00 -60.00   60
 12  ω     81.00 138.00   0.50    1.00    --  106.20 -30.00   0.00  114
 13  ω     98.00 123.00   0.50    1.00    --  106.20  45.00-150.00   50
 14  ω    143.00 169.00   0.50    1.00    --  106.20  82.00   0.00   52
 15  ω     48.00 136.00   0.50    1.00    --  106.20 -77.00 150.00  176
 16  ω     32.00 191.00   0.50    1.00    --  106.20   0.00  90.00  318
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0674687000
_diffrn_orient_matrix_UB_12      0.1191183000
_diffrn_orient_matrix_UB_13      -0.0606242000
_diffrn_orient_matrix_UB_21      0.0107705000
_diffrn_orient_matrix_UB_22      0.0957822000
_diffrn_orient_matrix_UB_23      0.0771704000
_diffrn_orient_matrix_UB_31      0.1016135000
_diffrn_orient_matrix_UB_32      0.0691571000
_diffrn_orient_matrix_UB_33      -0.0023525000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13021
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.429
_diffrn_reflns_theta_min         3.513
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_refine_diff_density_max         0.670
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3815
_reflns_number_total             4187
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01505_si_002.cif
_cod_data_source_block           zgt181019
_cod_depositor_comments
'Adding full bibliography for 4038801--4038807.cif.'
_cod_original_cell_volume        1968.64(6)
_cod_database_code               4038801
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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:
 C00I(H00A,H00B), C00O(H00J,H00N), C00P(H00O,H00P)
2.b Aromatic/amide H refined with riding coordinates:
 N005(H005), C00C(H00C), C00E(H00E), C00G(H00G), C00H(H00H), C00K(H00K),
 C00L(H00L), C00M(H00M)
2.c Idealised Me refined as rotating group:
 C00N(H00D,H00F,H00I), C00Q(H00Q,H00R,H00S)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.377
_oxdiff_exptl_absorpt_empirical_full_min 0.668
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.20185(2) 0.53894(3) 0.40556(2) 0.06534(17) Uani 1 1 d . . . . .
S002 S 0.79502(4) 0.17747(6) 0.42788(3) 0.03733(17) Uani 1 1 d . . . . .
O003 O 0.53361(11) 0.48558(14) 0.21319(9) 0.0339(3) Uani 1 1 d . . . . .
O004 O 0.62696(13) 0.09834(18) 0.47907(10) 0.0440(4) Uani 1 1 d . . . . .
N005 N 0.45638(12) 0.27030(17) 0.21683(10) 0.0309(3) Uani 1 1 d . . . . .
H005 H 0.4654 0.1802 0.2317 0.037 Uiso 1 1 calc R . . . .
C006 C 0.53914(14) 0.3595(2) 0.24047(11) 0.0280(4) Uani 1 1 d . . . . .
C007 C 0.64359(14) 0.30156(18) 0.30119(11) 0.0279(4) Uani 1 1 d . . . . .
C008 C 0.50129(16) 0.2828(2) 0.41690(11) 0.0322(4) Uani 1 1 d . . . . .
C009 C 0.73788(15) 0.3166(2) 0.28359(12) 0.0314(4) Uani 1 1 d . . . . .
C00A C 0.59768(15) 0.1962(2) 0.42677(11) 0.0326(4) Uani 1 1 d . . . . .
C00B C 0.66266(15) 0.2325(2) 0.37752(11) 0.0309(4) Uani 1 1 d . . . . .
C00C C 0.49017(17) 0.4303(2) 0.39454(12) 0.0345(4) Uani 1 1 d . . . . .
H00C H 0.5430 0.4770 0.3824 0.041 Uiso 1 1 calc R . . . .
C00D C 0.85129(17) 0.3920(3) 0.21201(13) 0.0410(5) Uani 1 1 d . . . . .
C00E C 0.75171(16) 0.3856(2) 0.21506(12) 0.0350(4) Uani 1 1 d . . . . .
H00E H 0.6937 0.4272 0.1716 0.042 Uiso 1 1 calc R . . . .
C00F C 0.82676(16) 0.2524(2) 0.34806(12) 0.0349(4) Uani 1 1 d . . . . .
C00G C 0.40074(18) 0.5075(2) 0.39036(12) 0.0380(4) Uani 1 1 d . . . . .
H00G H 0.3931 0.6055 0.3755 0.046 Uiso 1 1 calc R . . . .
C00H C 0.42256(18) 0.2137(2) 0.43656(14) 0.0400(4) Uani 1 1 d . . . . .
H00H H 0.4303 0.1163 0.4527 0.048 Uiso 1 1 calc R . . . .
C00I C 0.34967(16) 0.3245(2) 0.16543(14) 0.0394(5) Uani 1 1 d . . . . .
H00A H 0.3478 0.3578 0.1108 0.047 Uiso 1 1 calc R . . . .
H00B H 0.3339 0.4070 0.1941 0.047 Uiso 1 1 calc R . . . .
C00J C 0.32341(18) 0.4351(2) 0.40877(13) 0.0399(4) Uani 1 1 d . . . . .
C00K C 0.92733(17) 0.2562(3) 0.34479(15) 0.0460(5) Uani 1 1 d . . . . .
H00K H 0.9854 0.2127 0.3872 0.055 Uiso 1 1 calc R . . . .
C00L C 0.33313(19) 0.2897(3) 0.43216(15) 0.0450(5) Uani 1 1 d . . . . .
H00L H 0.2803 0.2438 0.4447 0.054 Uiso 1 1 calc R . . . .
C00M C 0.93813(18) 0.3254(3) 0.27764(15) 0.0469(5) Uani 1 1 d . . . . .
H00M H 1.0048 0.3288 0.2750 0.056 Uiso 1 1 calc R . . . .
C00N C 0.8690(2) 0.4724(3) 0.14172(17) 0.0560(7) Uani 1 1 d . . . . .
H00D H 0.8061 0.4664 0.0903 0.084 Uiso 1 1 calc GR . . . .
H00F H 0.9276 0.4294 0.1324 0.084 Uiso 1 1 calc GR . . . .
H00I H 0.8846 0.5726 0.1576 0.084 Uiso 1 1 calc GR . . . .
C00O C 0.26687(18) 0.2104(3) 0.15105(18) 0.0534(6) Uani 1 1 d . . . . .
H00J H 0.2716 0.1735 0.2058 0.064 Uiso 1 1 calc R . . . .
H00N H 0.2809 0.1301 0.1200 0.064 Uiso 1 1 calc R . . . .
C00P C 0.15484(19) 0.2662(3) 0.1017(2) 0.0608(8) Uani 1 1 d . . . . .
H00O H 0.1417 0.3487 0.1318 0.073 Uiso 1 1 calc R . . . .
H00P H 0.1494 0.2999 0.0462 0.073 Uiso 1 1 calc R . . . .
C00Q C 0.0709(2) 0.1523(4) 0.0899(3) 0.0874(13) Uani 1 1 d . . . . .
H00Q H 0.0021 0.1927 0.0578 0.131 Uiso 1 1 calc GR . . . .
H00R H 0.0743 0.1208 0.1446 0.131 Uiso 1 1 calc GR . . . .
H00S H 0.0831 0.0706 0.0597 0.131 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C00F S002 C00B 91.58(9) . . ?
C006 N005 H005 119.9 . . ?
C006 N005 C00I 120.26(16) . . ?
C00I N005 H005 119.9 . . ?
O003 C006 N005 122.95(16) . . ?
O003 C006 C007 119.62(16) . . ?
N005 C006 C007 117.42(15) . . ?
C009 C007 C006 120.79(16) . . ?
C00B C007 C006 126.53(17) . . ?
C00B C007 C009 112.68(16) . . ?
C00C C008 C00A 123.00(19) . . ?
C00H C008 C00A 117.34(18) . . ?
C00H C008 C00C 119.52(19) . . ?
C00E C009 C007 129.64(17) . . ?
C00E C009 C00F 118.83(18) . . ?
C00F C009 C007 111.52(17) . . ?
O004 C00A C008 120.01(19) . . ?
O004 C00A C00B 118.88(18) . . ?
C00B C00A C008 121.01(16) . . ?
C007 C00B S002 112.08(15) . . ?
C007 C00B C00A 134.86(17) . . ?
C00A C00B S002 113.06(13) . . ?
C008 C00C H00C 119.7 . . ?
C00G C00C C008 120.5(2) . . ?
C00G C00C H00C 119.7 . . ?
C00E C00D C00M 119.1(2) . . ?
C00E C00D C00N 121.1(2) . . ?
C00M C00D C00N 119.8(2) . . ?
C009 C00E H00E 119.9 . . ?
C00D C00E C009 120.22(19) . . ?
C00D C00E H00E 119.9 . . ?
C009 C00F S002 112.10(15) . . ?
C00K C00F S002 126.53(17) . . ?
C00K C00F C009 121.3(2) . . ?
C00C C00G H00G 120.8 . . ?
C00J C00G C00C 118.5(2) . . ?
C00J C00G H00G 120.8 . . ?
C008 C00H H00H 119.9 . . ?
C00L C00H C008 120.3(2) . . ?
C00L C00H H00H 119.9 . . ?
N005 C00I H00A 109.2 . . ?
N005 C00I H00B 109.2 . . ?
N005 C00I C00O 111.99(17) . . ?
H00A C00I H00B 107.9 . . ?
C00O C00I H00A 109.2 . . ?
C00O C00I H00B 109.2 . . ?
C00G C00J Br01 119.27(17) . . ?
C00G C00J C00L 122.2(2) . . ?
C00L C00J Br01 118.53(18) . . ?
C00F C00K H00K 120.9 . . ?
C00M C00K C00F 118.3(2) . . ?
C00M C00K H00K 120.9 . . ?
C00H C00L C00J 119.0(2) . . ?
C00H C00L H00L 120.5 . . ?
C00J C00L H00L 120.5 . . ?
C00D C00M H00M 118.9 . . ?
C00K C00M C00D 122.2(2) . . ?
C00K C00M H00M 118.9 . . ?
C00D C00N H00D 109.5 . . ?
C00D C00N H00F 109.5 . . ?
C00D C00N H00I 109.5 . . ?
H00D C00N H00F 109.5 . . ?
H00D C00N H00I 109.5 . . ?
H00F C00N H00I 109.5 . . ?
C00I C00O H00J 109.0 . . ?
C00I C00O H00N 109.0 . . ?
C00I C00O C00P 113.0(2) . . ?
H00J C00O H00N 107.8 . . ?
C00P C00O H00J 109.0 . . ?
C00P C00O H00N 109.0 . . ?
C00O C00P H00O 109.0 . . ?
C00O C00P H00P 109.0 . . ?
H00O C00P H00P 107.8 . . ?
C00Q C00P C00O 112.9(2) . . ?
C00Q C00P H00O 109.0 . . ?
C00Q C00P H00P 109.0 . . ?
C00P C00Q H00Q 109.5 . . ?
C00P C00Q H00R 109.5 . . ?
C00P C00Q H00S 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
H00Q C00Q H00S 109.5 . . ?
H00R C00Q H00S 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 C00J 1.897(2) . ?
S002 C00B 1.7471(19) . ?
S002 C00F 1.723(2) . ?
O003 C006 1.239(2) . ?
O004 C00A 1.218(2) . ?
N005 H005 0.8600 . ?
N005 C006 1.326(2) . ?
N005 C00I 1.465(2) . ?
C006 C007 1.497(2) . ?
C007 C009 1.439(3) . ?
C007 C00B 1.377(3) . ?
C008 C00A 1.491(3) . ?
C008 C00C 1.399(3) . ?
C008 C00H 1.397(3) . ?
C009 C00E 1.404(3) . ?
C009 C00F 1.410(2) . ?
C00A C00B 1.478(3) . ?
C00C H00C 0.9300 . ?
C00C C00G 1.390(3) . ?
C00D C00E 1.383(3) . ?
C00D C00M 1.414(3) . ?
C00D C00N 1.505(3) . ?
C00E H00E 0.9300 . ?
C00F C00K 1.397(3) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.384(3) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.384(3) . ?
C00I H00A 0.9700 . ?
C00I H00B 0.9700 . ?
C00I C00O 1.490(3) . ?
C00J C00L 1.385(3) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.366(4) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N H00D 0.9600 . ?
C00N H00F 0.9600 . ?
C00N H00I 0.9600 . ?
C00O H00J 0.9700 . ?
C00O H00N 0.9700 . ?
C00O C00P 1.520(3) . ?
C00P H00O 0.9700 . ?
C00P H00P 0.9700 . ?
C00P C00Q 1.507(4) . ?
C00Q H00Q 0.9600 . ?
C00Q H00R 0.9600 . ?
C00Q H00S 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br01 C00J C00L C00H -178.58(17) . . . . ?
S002 C00F C00K C00M -177.59(17) . . . . ?
O003 C006 C007 C009 -48.8(2) . . . . ?
O003 C006 C007 C00B 130.3(2) . . . . ?
O004 C00A C00B S002 -22.6(2) . . . . ?
O004 C00A C00B C007 158.4(2) . . . . ?
N005 C006 C007 C009 129.71(19) . . . . ?
N005 C006 C007 C00B -51.2(3) . . . . ?
N005 C00I C00O C00P 177.0(2) . . . . ?
C006 N005 C00I C00O -175.8(2) . . . . ?
C006 C007 C009 C00E 2.3(3) . . . . ?
C006 C007 C009 C00F -178.96(15) . . . . ?
C006 C007 C00B S002 178.45(14) . . . . ?
C006 C007 C00B C00A -2.5(3) . . . . ?
C007 C009 C00E C00D 177.65(19) . . . . ?
C007 C009 C00F S002 -0.5(2) . . . . ?
C007 C009 C00F C00K -178.94(19) . . . . ?
C008 C00A C00B S002 153.82(14) . . . . ?
C008 C00A C00B C007 -25.2(3) . . . . ?
C008 C00C C00G C00J 0.0(3) . . . . ?
C008 C00H C00L C00J -0.6(3) . . . . ?
C009 C007 C00B S002 -2.4(2) . . . . ?
C009 C007 C00B C00A 176.7(2) . . . . ?
C009 C00F C00K C00M 0.7(3) . . . . ?
C00A C008 C00C C00G -176.80(17) . . . . ?
C00A C008 C00H C00L 177.33(19) . . . . ?
C00B S002 C00F C009 -0.75(15) . . . . ?
C00B S002 C00F C00K 177.6(2) . . . . ?
C00B C007 C009 C00E -176.86(18) . . . . ?
C00B C007 C009 C00F 1.8(2) . . . . ?
C00C C008 C00A O004 147.26(19) . . . . ?
C00C C008 C00A C00B -29.1(3) . . . . ?
C00C C008 C00H C00L 1.4(3) . . . . ?
C00C C00G C00J Br01 178.84(14) . . . . ?
C00C C00G C00J C00L 0.9(3) . . . . ?
C00E C009 C00F S002 178.41(14) . . . . ?
C00E C009 C00F C00K -0.1(3) . . . . ?
C00E C00D C00M C00K -0.8(3) . . . . ?
C00F S002 C00B C007 1.82(15) . . . . ?
C00F S002 C00B C00A -177.46(14) . . . . ?
C00F C009 C00E C00D -1.0(3) . . . . ?
C00F C00K C00M C00D -0.2(4) . . . . ?
C00G C00J C00L C00H -0.6(3) . . . . ?
C00H C008 C00A O004 -28.5(3) . . . . ?
C00H C008 C00A C00B 155.15(18) . . . . ?
C00H C008 C00C C00G -1.1(3) . . . . ?
C00I N005 C006 O003 -8.5(3) . . . . ?
C00I N005 C006 C007 173.03(17) . . . . ?
C00I C00O C00P C00Q -178.0(3) . . . . ?
C00M C00D C00E C009 1.4(3) . . . . ?
C00N C00D C00E C009 -176.6(2) . . . . ?
C00N C00D C00M C00K 177.2(2) . . . . ?
