#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:38:37 +0200 (Mon 06 de Sep de 2021) $
#$Revision: 268604 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/86/7128674.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_7128674
loop_
_publ_author_name
'Sun, Lincong'
'Liu, Bingxian'
'Zhao, Yanlian'
'Chang, Junbiao'
'Kong, Lingheng'
'Wang, Fen'
'Deng, Wei-Qiao'
'Li, Xingwei'
_publ_section_title
;
 Rhodium(iii)-catalyzed asymmetric [4+1] spiroannulations of O-pivaloyl
 oximes with α-diazo compounds.
;
_journal_issue                   67
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8268
_journal_page_last               8271
_journal_paper_doi               10.1039/d1cc02888j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C23 H15 Br N2 O2'
_chemical_formula_sum            'C23 H15 Br N2 O2'
_chemical_formula_weight         431.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc27gs2l
_audit_creation_date             2021-03-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-03-11 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.46680(10)
_cell_length_b                   12.02910(10)
_cell_length_c                   18.2481(2)
_cell_measurement_reflns_used    16164
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3120
_cell_measurement_theta_min      4.3800
_cell_volume                     1858.53(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  31.00   1.00    1.00    --  -35.62  68.00 -47.00   88
  2  ω   -102.00 -14.00   1.00    1.00    --  -35.62 -68.00 179.00   88
  3  ω    -32.00  62.00   1.00    1.00    --   35.62 -76.00  59.00   94
  4  ω     40.00 133.00   1.00    1.24    --  107.12 -76.00  59.00   93
  5  ω     40.00 134.00   1.00    1.24    --  107.12 -77.00 -55.00   94
  6  ω     41.00 129.00   1.00    1.24    --  107.12 -68.00 179.00   88
  7  ω    -32.00  52.00   1.00    1.00    --   35.62 -57.00  90.00   84
  8  ω      1.00  75.00   1.00    1.00    --   35.62 -99.00 -60.00   74
  9  ω     55.00 108.00   1.00    1.00    --   35.62-178.00  90.00   53
 10  ω     39.00 125.00   1.00    1.24    --  107.12 -45.00  60.00   86
 11  ω     38.00 110.00   1.00    1.24    --  107.12 -95.00 -90.00   72
 12  ω     57.00 150.00   1.00    1.24    --  107.12 178.00 -30.00   93
 13  ω     86.00 177.00   1.00    1.24    --  107.12  30.00 -90.00   91
 14  ω     38.00 110.00   1.00    1.24    --  107.12 -95.00   0.00   72
 15  ω   -103.00 -19.00   1.00    1.00    --  -35.62 -57.00 -90.00   84
 16  ω   -103.00 -19.00   1.00    1.00    --  -35.62 -57.00  90.00   84
 17  ω   -103.00  -9.00   1.00    1.00    --  -35.62 -77.00  30.00   94
 18  ω     57.00 108.00   1.00    1.00    --   35.62 178.00 -60.00   51
 19  ω      6.00 107.00   1.00    1.00    --   35.62  19.00  60.00  101
 20  ω     69.00 178.00   1.00    1.24    --  107.12  15.00  60.00  109
 21  ω     80.00 175.00   1.00    1.24    --  107.12  77.00  60.00   95
 22  ω     69.00 178.00   1.00    1.24    --  107.12  15.00-180.00  109
 23  ω     80.00 175.00   1.00    1.24    --  107.12  77.00 150.00   95
 24  ω     89.00 174.00   1.00    1.24    --  107.12  61.00-150.00   85
 25  ω     80.00 175.00   1.00    1.24    --  107.12  77.00  90.00   95
 26  ω     80.00 175.00   1.00    1.24    --  107.12  77.00 -30.00   95
 27  ω     80.00 175.00   1.00    1.24    --  107.12  77.00-180.00   95
 28  ω     80.00 175.00   1.00    1.24    --  107.12  77.00 -90.00   95
 29  ω     86.00 177.00   1.00    1.24    --  107.12  30.00 -30.00   91
 30  ω    -32.00  52.00   1.00    1.00    --   35.62 -57.00-120.00   84
 31  ω      9.00  86.00   1.00    1.00    --   35.62  77.00 -30.00   77
 32  ω      9.00 103.00   1.00    1.00    --   35.62  77.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0580518000
_diffrn_orient_matrix_UB_12      -0.0579384000
_diffrn_orient_matrix_UB_13      0.0703373000
_diffrn_orient_matrix_UB_21      -0.1293956000
_diffrn_orient_matrix_UB_22      0.0890430000
_diffrn_orient_matrix_UB_23      0.0089376000
_diffrn_orient_matrix_UB_31      -0.1138594000
_diffrn_orient_matrix_UB_32      -0.0716425000
_diffrn_orient_matrix_UB_33      -0.0458194000
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24553
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.427
_diffrn_reflns_theta_min         4.402
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 1470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0410P)²+0.4514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                3529
_reflns_number_total             3613
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02888j2.cif
_cod_data_source_block           slc-5-33-20210310
_cod_depositor_comments
'Adding full bibliography for 7128674--7128676.cif.'
_cod_database_code               7128674
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'N1 Br1 C1 H1 O1'
_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   0.741
_shelx_estimated_absorpt_t_min   0.741
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C23(H23), C20(H20), C12(H12), C15(H15), C22(H22), C21(H21),
 C16(H16), C7(H7), C4(H4), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_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 1.361
_oxdiff_exptl_absorpt_empirical_full_min 0.821
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Br17 Br 0.06213(5) 1.14287(3) 0.32947(2) 0.06207(14) Uani 1 1 d . . . . .
O28 O 0.2630(3) 0.62480(19) 0.29007(11) 0.0470(5) Uani 1 1 d . . . . .
N1 N 0.2056(3) 0.66233(18) 0.40858(12) 0.0333(5) Uani 1 1 d . . . . .
O27 O 0.1427(4) 0.6984(2) 0.52649(13) 0.0600(7) Uani 1 1 d . . . . .
N18 N 0.2759(3) 0.39840(18) 0.31538(12) 0.0330(5) Uani 1 1 d . . . . .
C10 C 0.2580(3) 0.5927(2) 0.35246(14) 0.0324(5) Uani 1 1 d . . . . .
C9 C 0.3189(3) 0.4776(2) 0.37425(14) 0.0313(5) Uani 1 1 d . . . . .
C19 C 0.4994(3) 0.4820(2) 0.37283(14) 0.0312(5) Uani 1 1 d . . . . .
C25 C 0.4036(3) 0.3619(2) 0.28612(13) 0.0320(5) Uani 1 1 d . . . . .
C24 C 0.5477(3) 0.4093(2) 0.31795(14) 0.0318(5) Uani 1 1 d . . . . .
C13 C 0.2407(4) 0.9691(3) 0.39134(17) 0.0421(7) Uani 1 1 d . . . . .
H13 H 0.310376 1.025854 0.403789 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2026(3) 0.5114(3) 0.49931(15) 0.0354(6) Uani 1 1 d . . . . .
C23 C 0.7072(4) 0.3927(3) 0.30359(16) 0.0402(7) Uani 1 1 d . . . . .
H23 H 0.739804 0.342705 0.267761 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2593(3) 0.4367(2) 0.44769(15) 0.0339(6) Uani 1 1 d . . . . .
C20 C 0.6064(4) 0.5413(3) 0.41399(17) 0.0406(7) Uani 1 1 d . . . . .
H20 H 0.573694 0.589738 0.450695 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1695(3) 0.7768(2) 0.39042(15) 0.0332(5) Uani 1 1 d . . . . .
C26 C 0.4021(4) 0.2762(3) 0.22601(17) 0.0439(7) Uani 1 1 d . . . . .
H26A H 0.447240 0.208212 0.243830 0.066 Uiso 1 1 calc R U . . .
H26B H 0.462891 0.302817 0.185192 0.066 Uiso 1 1 calc R U . . .
H26C H 0.295296 0.263095 0.210645 0.066 Uiso 1 1 calc R U . . .
C2 C 0.1833(3) 0.6305(2) 0.48181(15) 0.0370(6) Uani 1 1 d . . . . .
C14 C 0.1030(4) 0.9926(2) 0.35564(16) 0.0387(6) Uani 1 1 d . . . . .
C12 C 0.2757(3) 0.8588(3) 0.40892(16) 0.0391(6) Uani 1 1 d . . . . .
H12 H 0.369401 0.840994 0.432786 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0033(3) 0.9113(3) 0.33619(19) 0.0432(7) Uani 1 1 d . . . . .
H15 H -0.095885 0.929181 0.311399 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8161(4) 0.4525(3) 0.34414(19) 0.0493(8) Uani 1 1 d . . . . .
H22 H 0.923443 0.443764 0.335021 0.059 Uiso 1 1 calc R U . . .
C21 C 0.7663(4) 0.5256(3) 0.39828(18) 0.0491(8) Uani 1 1 d . . . . .
H21 H 0.841398 0.565115 0.424816 0.059 Uiso 1 1 calc R U . . .
C16 C 0.0309(3) 0.8019(3) 0.35450(18) 0.0416(7) Uani 1 1 d . . . . .
H16 H -0.039714 0.745596 0.342496 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2690(5) 0.3246(3) 0.46616(18) 0.0491(8) Uani 1 1 d . . . . .
H7 H 0.308474 0.273616 0.432473 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1590(4) 0.4750(3) 0.56883(18) 0.0473(7) Uani 1 1 d . . . . .
H4 H 0.124453 0.526086 0.603584 0.057 Uiso 1 1 calc R U . . .
C5 C 0.1669(5) 0.3641(3) 0.58636(18) 0.0562(9) Uani 1 1 d . . . . .
H5 H 0.136641 0.339662 0.632637 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2202(6) 0.2889(3) 0.5344(2) 0.0616(10) Uani 1 1 d . . . . .
H6 H 0.223128 0.213536 0.545709 0.074 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'
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
C10 N1 C11 118.0(2) . . ?
C10 N1 C2 125.3(2) . . ?
C2 N1 C11 116.7(2) . . ?
C25 N18 C9 108.3(2) . . ?
O28 C10 N1 120.8(2) . . ?
O28 C10 C9 121.6(2) . . ?
N1 C10 C9 117.4(2) . . ?
N18 C9 C10 108.1(2) . . ?
N18 C9 C19 104.8(2) . . ?
N18 C9 C8 110.6(2) . . ?
C19 C9 C10 107.5(2) . . ?
C8 C9 C10 114.3(2) . . ?
C8 C9 C19 111.1(2) . . ?
C24 C19 C9 106.5(2) . . ?
C20 C19 C9 131.8(3) . . ?
C20 C19 C24 121.7(3) . . ?
N18 C25 C24 113.8(2) . . ?
N18 C25 C26 122.1(3) . . ?
C24 C25 C26 124.2(2) . . ?
C19 C24 C25 106.6(2) . . ?
C23 C24 C19 120.8(3) . . ?
C23 C24 C25 132.6(3) . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.1(3) . . ?
C12 C13 H13 120.4 . . ?
C8 C3 C2 121.3(2) . . ?
C8 C3 C4 120.5(3) . . ?
C4 C3 C2 118.2(3) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 C24 118.1(3) . . ?
C22 C23 H23 120.9 . . ?
C3 C8 C9 120.4(3) . . ?
C3 C8 C7 118.9(3) . . ?
C7 C8 C9 120.6(3) . . ?
C19 C20 H20 121.4 . . ?
C19 C20 C21 117.1(3) . . ?
C21 C20 H20 121.4 . . ?
C12 C11 N1 119.1(3) . . ?
C12 C11 C16 121.0(3) . . ?
C16 C11 N1 119.8(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C2 C3 117.1(2) . . ?
O27 C2 N1 119.9(3) . . ?
O27 C2 C3 122.9(3) . . ?
C13 C14 Br17 118.1(2) . . ?
C13 C14 C15 122.4(3) . . ?
C15 C14 Br17 119.5(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.5 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.3(3) . . ?
C16 C15 H15 120.8 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C11 C16 C15 120.1(3) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.1(3) . . ?
C6 C7 H7 120.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
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
Br17 C14 1.902(3) . ?
O28 C10 1.203(3) . ?
N1 C10 1.396(3) . ?
N1 C11 1.449(3) . ?
N1 C2 1.403(4) . ?
O27 C2 1.204(4) . ?
N18 C9 1.481(3) . ?
N18 C25 1.283(4) . ?
C10 C9 1.530(4) . ?
C9 C19 1.530(4) . ?
C9 C8 1.514(4) . ?
C19 C24 1.391(4) . ?
C19 C20 1.376(4) . ?
C25 C24 1.467(4) . ?
C25 C26 1.505(4) . ?
C24 C23 1.390(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.365(4) . ?
C13 C12 1.397(4) . ?
C3 C8 1.387(4) . ?
C3 C2 1.478(4) . ?
C3 C4 1.392(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.384(5) . ?
C8 C7 1.393(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.396(5) . ?
C11 C12 1.377(4) . ?
C11 C16 1.377(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C14 C15 1.376(4) . ?
C12 H12 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.388(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.388(5) . ?
C21 H21 0.9300 . ?
C16 H16 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.381(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(5) . ?
C6 H6 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
Br17 C14 C15 C16 178.6(2) . . . . ?
O28 C10 C9 N18 -38.4(4) . . . . ?
O28 C10 C9 C19 74.3(3) . . . . ?
O28 C10 C9 C8 -162.0(3) . . . . ?
N1 C10 C9 N18 145.7(2) . . . . ?
N1 C10 C9 C19 -101.6(3) . . . . ?
N1 C10 C9 C8 22.1(4) . . . . ?
N1 C11 C12 C13 180.0(3) . . . . ?
N1 C11 C16 C15 -179.2(3) . . . . ?
N18 C9 C19 C24 -0.8(3) . . . . ?
N18 C9 C19 C20 179.4(3) . . . . ?
N18 C9 C8 C3 -143.1(3) . . . . ?
N18 C9 C8 C7 40.7(4) . . . . ?
N18 C25 C24 C19 0.4(3) . . . . ?
N18 C25 C24 C23 179.3(3) . . . . ?
C10 N1 C11 C12 -103.0(3) . . . . ?
C10 N1 C11 C16 76.4(3) . . . . ?
C10 N1 C2 O27 177.4(3) . . . . ?
C10 N1 C2 C3 -6.0(4) . . . . ?
C10 C9 C19 C24 -115.6(2) . . . . ?
C10 C9 C19 C20 64.5(4) . . . . ?
C10 C9 C8 C3 -20.9(4) . . . . ?
C10 C9 C8 C7 162.9(3) . . . . ?
C9 N18 C25 C24 -0.9(3) . . . . ?
C9 N18 C25 C26 177.7(3) . . . . ?
C9 C19 C24 C25 0.3(3) . . . . ?
C9 C19 C24 C23 -178.8(3) . . . . ?
C9 C19 C20 C21 179.9(3) . . . . ?
C9 C8 C7 C6 177.4(3) . . . . ?
C19 C9 C8 C3 100.9(3) . . . . ?
C19 C9 C8 C7 -75.3(4) . . . . ?
C19 C24 C23 C22 -1.6(4) . . . . ?
C19 C20 C21 C22 -0.7(5) . . . . ?
C25 N18 C9 C10 115.5(2) . . . . ?
C25 N18 C9 C19 1.0(3) . . . . ?
C25 N18 C9 C8 -118.7(3) . . . . ?
C25 C24 C23 C22 179.6(3) . . . . ?
C24 C19 C20 C21 0.1(4) . . . . ?
C24 C23 C22 C21 1.0(5) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C3 C8 C7 C6 1.1(5) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C23 C22 C21 C20 0.1(5) . . . . ?
C8 C9 C19 C24 118.6(2) . . . . ?
C8 C9 C19 C20 -61.2(4) . . . . ?
C8 C3 C2 N1 7.8(4) . . . . ?
C8 C3 C2 O27 -175.8(3) . . . . ?
C8 C3 C4 C5 -2.1(5) . . . . ?
C8 C7 C6 C5 -2.5(6) . . . . ?
C20 C19 C24 C25 -179.9(3) . . . . ?
C20 C19 C24 C23 1.1(4) . . . . ?
C11 N1 C10 O28 -4.8(4) . . . . ?
C11 N1 C10 C9 171.1(2) . . . . ?
C11 N1 C2 O27 -3.1(4) . . . . ?
C11 N1 C2 C3 173.4(2) . . . . ?
C26 C25 C24 C19 -178.2(3) . . . . ?
C26 C25 C24 C23 0.7(5) . . . . ?
C2 N1 C10 O28 174.6(3) . . . . ?
C2 N1 C10 C9 -9.4(4) . . . . ?
C2 N1 C11 C12 77.5(3) . . . . ?
C2 N1 C11 C16 -103.1(3) . . . . ?
C2 C3 C8 C9 6.3(4) . . . . ?
C2 C3 C8 C7 -177.4(3) . . . . ?
C2 C3 C4 C5 176.5(3) . . . . ?
C14 C13 C12 C11 -0.7(5) . . . . ?
C14 C15 C16 C11 -0.8(5) . . . . ?
C12 C13 C14 Br17 -177.9(2) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C12 C11 C16 C15 0.2(5) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
C4 C3 C8 C9 -175.1(3) . . . . ?
C4 C3 C8 C7 1.2(5) . . . . ?
C4 C3 C2 N1 -170.8(3) . . . . ?
C4 C3 C2 O27 5.6(5) . . . . ?
C4 C5 C6 C7 1.6(7) . . . . ?
