#------------------------------------------------------------------------------
#$Date: 2022-03-17 00:55:14 +0200 (Thu, 17 Mar 2022) $
#$Revision: 273738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/98/7129853.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_7129853
loop_
_publ_author_name
'Pu, Qian'
'Huo, Mingming'
'Liang, Guojuan'
'Bai, Lijuan'
'Chen, Genhui'
'Li, Hongjiao'
'Xiang, Peng'
'Zhou, Hui'
'Zhou, Jing'
_publ_section_title
;
 Divergent oxidative dearomatization coupling reactions to construct
 polycyclic cyclohexadienones
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00183G
_journal_year                    2022
_chemical_formula_moiety         '2(C31 H31 Br O2), C H4 O'
_chemical_formula_sum            'C63 H66 Br2 O5'
_chemical_formula_weight         1062.97
_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     direct
_audit_creation_date             2021-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-08 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                107.066(2)
_cell_angle_beta                 90.028(2)
_cell_angle_gamma                112.861(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4412(3)
_cell_length_b                   13.3055(4)
_cell_length_c                   21.0185(6)
_cell_measurement_reflns_used    5550
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7580
_cell_measurement_theta_min      3.7890
_cell_volume                     2794.60(16)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  11.00   0.50    5.00    --  -33.50   0.00-180.00  232
  2  ω    -66.00 -13.00   0.50    5.00    --  -33.50 -37.00 -60.00  106
  3  ω    -80.00 -36.00   0.50    5.00    --  -33.50 178.00-150.00   88
  4  ω     58.00 110.00   0.50    5.00    --   36.47 178.00 120.00  104
  5  ω     27.00  61.00   0.50    5.00    --   36.47  57.00-180.00   68
  6  ω     40.00  76.00   0.50    5.00    --   36.47 -99.00  60.00   72
  7  ω     67.00  98.00   0.50    5.00    --   36.47  37.00 -90.00   62
  8  ω     58.00  98.00   0.50    5.00    --   36.47 178.00 150.00   80
  9  ω     79.00 104.00   0.50    5.00    --   36.47  57.00 150.00   50
 10  ω     70.00  96.00   0.50    5.00    --   36.47-133.00 -71.00   52
 11  ω     30.00  56.00   0.50    5.00    --   36.47-133.00 -71.00   52
 12  ω     64.00  91.00   0.50    5.00    --   36.47  57.00-180.00   54
 13  ω     25.00  63.00   0.50    5.00    --   36.47  57.00 150.00   76
 14  ω     14.00  97.00   0.50    5.00    --   36.47  37.00 150.00  166
 15  ω     58.00  85.00   0.50    5.00    --   36.47 178.00  60.00   54
 16  ω     73.00 107.00   0.50    5.00    --   36.47 178.00 -60.00   68
 17  ω     61.00 108.00   0.50    5.00    --   36.47 178.00  30.00   94
 18  ω     15.00  57.00   0.50    5.00    --   36.47  37.00 -90.00   84
 19  ω    115.00 142.00   0.50   21.00    --  108.00 178.00  60.00   54
 20  ω     39.00 112.00   0.50   21.00    --  108.00 -45.00 -90.00  146
 21  ω     69.00 112.00   0.50   21.00    --  108.00-111.00-180.00   86
 22  ω     56.00 108.00   0.50   21.00    --  108.00 -94.00  90.00  104
 23  ω     82.00 112.00   0.50   21.00    --  108.00-111.00 -90.00   60
 24  ω     41.00 109.00   0.50   21.00    --  108.00 -94.00   0.00  136
 25  ω     38.00  63.00   0.50   21.00    --  108.00-111.00 -90.00   50
 26  ω     41.00 126.00   0.50   21.00    --  108.00 -45.00 150.00  170
 27  ω     93.00 157.00   0.50   21.00    --  108.00  45.00 -60.00  128
 28  ω    100.00 132.00   0.50   21.00    --  108.00 111.00-120.00   64
 29  ω     38.00 125.00   0.50   21.00    --  108.00 -45.00  60.00  174
 30  ω     83.00 119.00   0.50   21.00    --  108.00 -45.00 -60.00   72
 31  ω    106.00 167.00   0.50   21.00    --  108.00 111.00-150.00  122
 32  ω     40.00  70.00   0.50   21.00    --  108.00 -45.00 -60.00   60
 33  ω     56.00 136.00   0.50   21.00    --  108.00 -77.00-180.00  160
 34  ω     38.00 177.00   0.50   21.00    --  108.00   0.00-120.00  278
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0826007000
_diffrn_orient_matrix_UB_12      -0.0097359000
_diffrn_orient_matrix_UB_13      -0.0612549000
_diffrn_orient_matrix_UB_21      -0.0777852000
_diffrn_orient_matrix_UB_22      0.0540996000
_diffrn_orient_matrix_UB_23      0.0471848000
_diffrn_orient_matrix_UB_31      0.0940598000
_diffrn_orient_matrix_UB_32      0.1206329000
_diffrn_orient_matrix_UB_33      0.0009771000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20408
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.743
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96155
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         9972
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0667
_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)+(0.1153P)²+1.0451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7068
_reflns_number_total             9972
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00183g2.cif
_cod_data_source_block           202111241
_cod_original_cell_volume        2794.59(14)
_cod_database_code               7129853
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C30H3O3N2Br1
_chemical_oxdiff_usercomment     r
_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   0.898
_shelx_estimated_absorpt_t_min   0.762
_reflns_odcompleteness_completeness 99.94
_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, All O(H) groups
2. Restrained distances
 O3-C32
 1.45 with sigma of 0.02
 O3A-C32A
 1.45 with sigma of 0.02
3. Rigid bond restraints
 Br1', C1'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C1') \\sim Ueq, Uanis(Br1') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C32A) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) = Uanis(O3A)
Uanis(C32) = Uanis(C32A)
5. Others
 Sof(O3A)=Sof(H3AA)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(O3)=Sof(H3A)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C23(H23), C2'(H2'), C3'(H3'), C4'(H4'), C5'(H5'),
  C10'(H10'), C11'(H11'), C14'(H14'), C15'(H15'), C16'(H16'), C17'(H17'),
 C19'(H19'), C23'(H23')
6.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C25'(H25D,H25E,H25F),
 C26'(H26D,H26E,H26F), C27'(H27D,H27E,H27F), C29'(H29D,H29E,H29F), C30'(H30D,
 H30E,H30F), C31'(H31D,H31E,H31F), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F)
6.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1'(H1'), O3(H3A), O3A(H3AA)
;
_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 1.164
_oxdiff_exptl_absorpt_empirical_full_min 0.916
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
Br1 Br 0.56663(5) 0.43621(5) 0.07794(3) 0.0863(2) Uani 1 1 d . . . . .
O1 O 0.7833(3) 0.4882(3) 0.21771(13) 0.0666(7) Uani 1 1 d . . . . .
H1 H 0.7726 0.5085 0.2573 0.100 Uiso 1 1 calc GR . . . .
O2 O 0.6403(4) 0.0275(2) -0.11934(14) 0.0776(9) Uani 1 1 d . . . . .
C1 C 0.7323(4) 0.5552(3) 0.08918(19) 0.0553(8) Uani 1 1 d . . . . .
C2 C 0.7381(5) 0.6653(4) 0.0984(2) 0.0755(13) Uani 1 1 d . . . . .
H2 H 0.6631 0.6766 0.0963 0.091 Uiso 1 1 calc R . . . .
C3 C 0.8532(6) 0.7558(4) 0.1106(3) 0.0853(15) Uani 1 1 d . . . . .
H3 H 0.8567 0.8290 0.1165 0.102 Uiso 1 1 calc R . . . .
C4 C 0.9643(5) 0.7404(4) 0.1143(3) 0.0778(13) Uani 1 1 d . . . . .
H4 H 1.0429 0.8029 0.1223 0.093 Uiso 1 1 calc R . . . .
C5 C 0.9596(4) 0.6329(3) 0.1062(2) 0.0605(9) Uani 1 1 d . . . . .
H5 H 1.0356 0.6234 0.1091 0.073 Uiso 1 1 calc R . . . .
C6 C 0.8417(3) 0.5360(3) 0.09342(16) 0.0464(7) Uani 1 1 d . . . . .
C7 C 0.8470(3) 0.4252(3) 0.09068(16) 0.0429(7) Uani 1 1 d . . . . .
C8 C 0.9224(3) 0.4304(3) 0.14999(16) 0.0445(7) Uani 1 1 d . . . . .
C9 C 0.8877(4) 0.4645(3) 0.21303(17) 0.0540(8) Uani 1 1 d . . . . .
C10 C 0.9558(5) 0.4699(4) 0.27038(19) 0.0687(11) Uani 1 1 d . . . . .
H10 H 0.9306 0.4933 0.3123 0.082 Uiso 1 1 calc R . . . .
C11 C 1.0571(5) 0.4417(4) 0.2655(2) 0.0733(12) Uani 1 1 d . . . . .
H11 H 1.0997 0.4446 0.3041 0.088 Uiso 1 1 calc R . . . .
C12 C 1.1003(4) 0.4077(3) 0.20290(19) 0.0561(9) Uani 1 1 d . . . . .
C13 C 1.0328(3) 0.4032(3) 0.14448(17) 0.0468(7) Uani 1 1 d . . . . .
C14 C 1.0822(4) 0.3731(3) 0.08266(19) 0.0530(8) Uani 1 1 d . . . . .
H14 H 1.0432 0.3723 0.0436 0.064 Uiso 1 1 calc R . . . .
C15 C 1.1858(4) 0.3454(4) 0.0800(2) 0.0673(11) Uani 1 1 d . . . . .
H15 H 1.2150 0.3247 0.0389 0.081 Uiso 1 1 calc R . . . .
C16 C 1.2481(4) 0.3476(4) 0.1370(3) 0.0740(12) Uani 1 1 d . . . . .
H16 H 1.3183 0.3283 0.1342 0.089 Uiso 1 1 calc R . . . .
C17 C 1.2064(4) 0.3780(4) 0.1971(2) 0.0687(11) Uani 1 1 d . . . . .
H17 H 1.2487 0.3793 0.2354 0.082 Uiso 1 1 calc R . . . .
C18 C 0.7904(3) 0.3252(3) 0.03767(16) 0.0437(7) Uani 1 1 d . . . . .
C19 C 0.7357(3) 0.3220(3) -0.02544(16) 0.0441(7) Uani 1 1 d . . . . .
H19 H 0.7356 0.3897 -0.0296 0.053 Uiso 1 1 calc R . . . .
C20 C 0.6850(3) 0.2255(3) -0.07821(16) 0.0456(7) Uani 1 1 d . . . . .
C21 C 0.6857(4) 0.1182(3) -0.07197(17) 0.0502(8) Uani 1 1 d . . . . .
C22 C 0.7420(3) 0.1197(3) -0.00837(16) 0.0422(7) Uani 1 1 d . . . . .
C23 C 0.7877(3) 0.2187(3) 0.04257(15) 0.0427(7) Uani 1 1 d . . . . .
H23 H 0.8193 0.2186 0.0833 0.051 Uiso 1 1 calc R . . . .
C24 C 0.6244(4) 0.2226(3) -0.14487(18) 0.0557(9) Uani 1 1 d . . . . .
C25 C 0.4812(4) 0.1422(4) -0.1571(2) 0.0749(12) Uani 1 1 d . . . . .
H25A H 0.4410 0.1664 -0.1190 0.112 Uiso 1 1 calc GR . . . .
H25B H 0.4718 0.0648 -0.1637 0.112 Uiso 1 1 calc GR . . . .
H25C H 0.4416 0.1454 -0.1964 0.112 Uiso 1 1 calc GR . . . .
C26 C 0.6947(5) 0.1840(5) -0.2037(2) 0.0801(13) Uani 1 1 d . . . . .
H26A H 0.6539 0.1799 -0.2448 0.120 Uiso 1 1 calc GR . . . .
H26B H 0.6917 0.1096 -0.2067 0.120 Uiso 1 1 calc GR . . . .
H26C H 0.7822 0.2385 -0.1960 0.120 Uiso 1 1 calc GR . . . .
C27 C 0.6347(5) 0.3417(4) -0.1418(2) 0.0808(14) Uani 1 1 d . . . . .
H27A H 0.5922 0.3689 -0.1056 0.121 Uiso 1 1 calc GR . . . .
H27B H 0.5951 0.3374 -0.1834 0.121 Uiso 1 1 calc GR . . . .
H27C H 0.7232 0.3938 -0.1345 0.121 Uiso 1 1 calc GR . . . .
C28 C 0.7488(4) 0.0094(3) -0.00226(18) 0.0516(8) Uani 1 1 d . . . . .
C29 C 0.8371(5) -0.0230(4) -0.0528(2) 0.0779(13) Uani 1 1 d . . . . .
H29A H 0.8462 -0.0896 -0.0487 0.117 Uiso 1 1 calc GR . . . .
H29B H 0.9196 0.0401 -0.0433 0.117 Uiso 1 1 calc GR . . . .
H29C H 0.8001 -0.0395 -0.0976 0.117 Uiso 1 1 calc GR . . . .
C30 C 0.6151(5) -0.0895(4) -0.0154(3) 0.0787(13) Uani 1 1 d . . . . .
H30A H 0.5626 -0.0670 0.0164 0.118 Uiso 1 1 calc GR . . . .
H30B H 0.6228 -0.1565 -0.0108 0.118 Uiso 1 1 calc GR . . . .
H30C H 0.5766 -0.1069 -0.0601 0.118 Uiso 1 1 calc GR . . . .
C31 C 0.8096(5) 0.0308(4) 0.0680(2) 0.0705(12) Uani 1 1 d . . . . .
H31A H 0.7568 0.0506 0.1006 0.106 Uiso 1 1 calc GR . . . .
H31B H 0.8930 0.0927 0.0775 0.106 Uiso 1 1 calc GR . . . .
H31C H 0.8171 -0.0377 0.0700 0.106 Uiso 1 1 calc GR . . . .
Br1' Br 0.45710(5) 0.08967(6) 0.44582(4) 0.1050(3) Uani 1 1 d . U . . .
O1' O 0.3142(5) 0.1152(4) 0.31925(19) 0.1085(14) Uani 1 1 d . . . . .
H1' H 0.3535 0.1273 0.2878 0.163 Uiso 1 1 calc GR . . . .
O2' O 0.2742(3) 0.4592(2) 0.65168(13) 0.0660(7) Uani 1 1 d . . . . .
C1' C 0.2893(4) -0.0280(4) 0.4267(2) 0.0688(10) Uani 1 1 d . U . . .
C2' C 0.2804(5) -0.1382(4) 0.4174(3) 0.0880(15) Uani 1 1 d . . . . .
H2' H 0.3540 -0.1506 0.4223 0.106 Uiso 1 1 calc R . . . .
C3' C 0.1645(6) -0.2278(4) 0.4011(3) 0.0976(18) Uani 1 1 d . . . . .
H3' H 0.1587 -0.3019 0.3947 0.117 Uiso 1 1 calc R . . . .
C4' C 0.0550(5) -0.2101(4) 0.3940(3) 0.0900(16) Uani 1 1 d . . . . .
H4' H -0.0246 -0.2720 0.3832 0.108 Uiso 1 1 calc R . . . .
C5' C 0.0634(4) -0.1014(4) 0.4027(2) 0.0692(11) Uani 1 1 d . . . . .
H5' H -0.0109 -0.0903 0.3973 0.083 Uiso 1 1 calc R . . . .
C6' C 0.1832(4) -0.0051(3) 0.41977(18) 0.0534(8) Uani 1 1 d . . . . .
C7' C 0.1830(4) 0.1090(3) 0.42451(17) 0.0534(8) Uani 1 1 d . . . . .
C8' C 0.1257(4) 0.1122(3) 0.36193(18) 0.0606(10) Uani 1 1 d . . . . .
C9' C 0.1971(6) 0.1135(5) 0.3090(2) 0.0847(15) Uani 1 1 d . . . . .
C10' C 0.1472(8) 0.1157(6) 0.2485(3) 0.114(2) Uani 1 1 d . . . . .
H10' H 0.1957 0.1176 0.2130 0.137 Uiso 1 1 calc R . . . .
C11' C 0.0313(9) 0.1151(6) 0.2415(3) 0.118(3) Uani 1 1 d . . . . .
H11' H 0.0003 0.1148 0.2005 0.141 Uiso 1 1 calc R . . . .
C12' C -0.0468(7) 0.1149(5) 0.2934(3) 0.0937(18) Uani 1 1 d . . . . .
C13' C 0.0026(5) 0.1141(3) 0.3559(2) 0.0664(11) Uani 1 1 d . . . . .
C14' C -0.0748(5) 0.1145(4) 0.4077(2) 0.0777(13) Uani 1 1 d . . . . .
H14' H -0.0457 0.1128 0.4485 0.093 Uiso 1 1 calc R . . . .
C15' C -0.1916(6) 0.1172(6) 0.3995(3) 0.1021(18) Uani 1 1 d . . . . .
H15' H -0.2403 0.1192 0.4349 0.122 Uiso 1 1 calc R . . . .
C16' C -0.2389(8) 0.1170(7) 0.3375(5) 0.128(3) Uani 1 1 d . . . . .
H16' H -0.3192 0.1176 0.3318 0.153 Uiso 1 1 calc R . . . .
C17' C -0.1683(9) 0.1160(6) 0.2875(4) 0.125(3) Uani 1 1 d . . . . .
H17' H -0.2007 0.1160 0.2469 0.150 Uiso 1 1 calc R . . . .
C18' C 0.2253(4) 0.2020(3) 0.48106(17) 0.0496(8) Uani 1 1 d . . . . .
C19' C 0.2734(4) 0.1999(3) 0.54433(17) 0.0496(8) Uani 1 1 d . . . . .
H19' H 0.2806 0.1334 0.5459 0.060 Uiso 1 1 calc R . . . .
C20' C 0.3082(3) 0.2911(3) 0.60104(17) 0.0498(8) Uani 1 1 d . . . . .
C21' C 0.2825(3) 0.3907(3) 0.59978(17) 0.0499(8) Uani 1 1 d . . . . .
C22' C 0.2634(4) 0.4051(3) 0.53334(18) 0.0524(8) Uani 1 1 d . . . . .
C23' C 0.2309(4) 0.3113(3) 0.47900(17) 0.0538(8) Uani 1 1 d . . . . .
H23' H 0.2109 0.3171 0.4377 0.065 Uiso 1 1 calc R . . . .
C24' C 0.3703(4) 0.2917(4) 0.66611(19) 0.0630(10) Uani 1 1 d . . . . .
C25' C 0.4744(6) 0.4090(6) 0.7016(3) 0.1033(19) Uani 1 1 d . . . . .
H25D H 0.5384 0.4287 0.6726 0.155 Uiso 1 1 calc GR . . . .
H25E H 0.5127 0.4076 0.7418 0.155 Uiso 1 1 calc GR . . . .
H25F H 0.4383 0.4651 0.7129 0.155 Uiso 1 1 calc GR . . . .
C26' C 0.2701(6) 0.2608(5) 0.7131(2) 0.0915(16) Uani 1 1 d . . . . .
H26D H 0.2207 0.3059 0.7167 0.137 Uiso 1 1 calc GR . . . .
H26E H 0.3120 0.2765 0.7567 0.137 Uiso 1 1 calc GR . . . .
H26F H 0.2146 0.1805 0.6954 0.137 Uiso 1 1 calc GR . . . .
C27' C 0.4254(8) 0.2014(6) 0.6503(3) 0.121(3) Uani 1 1 d . . . . .
H27D H 0.3570 0.1261 0.6351 0.182 Uiso 1 1 calc GR . . . .
H27E H 0.4745 0.2096 0.6899 0.182 Uiso 1 1 calc GR . . . .
H27F H 0.4796 0.2115 0.6158 0.182 Uiso 1 1 calc GR . . . .
C28' C 0.2767(6) 0.5216(4) 0.5301(2) 0.0813(15) Uani 1 1 d . . . . .
C29' C 0.1699(9) 0.5526(7) 0.5608(4) 0.137(3) Uani 1 1 d . . . . .
H29D H 0.0887 0.4909 0.5404 0.205 Uiso 1 1 calc GR . . . .
H29E H 0.1742 0.6216 0.5531 0.205 Uiso 1 1 calc GR . . . .
H29F H 0.1793 0.5649 0.6082 0.205 Uiso 1 1 calc GR . . . .
C30' C 0.4056(8) 0.6132(5) 0.5674(4) 0.142(3) Uani 1 1 d . . . . .
H30D H 0.4083 0.6200 0.6142 0.214 Uiso 1 1 calc GR . . . .
H30E H 0.4173 0.6857 0.5623 0.214 Uiso 1 1 calc GR . . . .
H30F H 0.4727 0.5917 0.5494 0.214 Uiso 1 1 calc GR . . . .
C31' C 0.2686(9) 0.5197(5) 0.4569(3) 0.131(3) Uani 1 1 d . . . . .
H31D H 0.3391 0.5066 0.4371 0.196 Uiso 1 1 calc GR . . . .
H31E H 0.2720 0.5922 0.4554 0.196 Uiso 1 1 calc GR . . . .
H31F H 0.1896 0.4591 0.4324 0.196 Uiso 1 1 calc GR . . . .
O3 O 0.4869(9) 0.1439(7) 0.2327(4) 0.099(2) Uani 0.543(8) 1 d D . P A 1
H3A H 0.4212 0.1047 0.2062 0.148 Uiso 0.543(8) 1 calc GR . P A 1
C32 C 0.552(2) 0.253(3) 0.220(3) 0.134(5) Uani 0.543(8) 1 d D U P A 1
H32A H 0.6144 0.2466 0.1899 0.201 Uiso 0.543(8) 1 calc GR . P A 1
H32B H 0.5948 0.3126 0.2613 0.201 Uiso 0.543(8) 1 calc GR . P A 1
H32C H 0.4912 0.2712 0.1997 0.201 Uiso 0.543(8) 1 calc GR . P A 1
O3A O 0.4280(11) 0.1790(9) 0.2138(4) 0.099(2) Uani 0.457(8) 1 d D . P A 2
H3AA H 0.4002 0.1314 0.1764 0.148 Uiso 0.457(8) 1 calc GR . P A 2
C32A C 0.570(2) 0.235(4) 0.220(4) 0.134(5) Uani 0.457(8) 1 d D U P A 2
H32D H 0.5974 0.2154 0.1770 0.201 Uiso 0.457(8) 1 calc GR . P A 2
H32E H 0.6063 0.2095 0.2501 0.201 Uiso 0.457(8) 1 calc GR . P A 2
H32F H 0.5976 0.3172 0.2379 0.201 Uiso 0.457(8) 1 calc GR . P A 2
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'
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
C9 O1 H1 109.5 . . ?
C2 C1 Br1 116.5(3) . . ?
C6 C1 Br1 121.9(3) . . ?
C6 C1 C2 121.4(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 116.8(3) . . ?
C1 C6 C7 126.0(3) . . ?
C5 C6 C7 117.1(3) . . ?
C6 C7 C8 114.4(3) . . ?
C18 C7 C6 124.1(3) . . ?
C18 C7 C8 121.5(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 C13 118.3(3) . . ?
C13 C8 C7 122.3(3) . . ?
O1 C9 C8 118.0(3) . . ?
O1 C9 C10 120.7(3) . . ?
C8 C9 C10 121.3(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(4) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 118.1(4) . . ?
C17 C12 C11 122.1(4) . . ?
C17 C12 C13 119.8(4) . . ?
C12 C13 C8 119.9(3) . . ?
C12 C13 C14 116.6(3) . . ?
C14 C13 C8 123.5(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C7 C18 C19 122.6(3) . . ?
C7 C18 C23 120.2(3) . . ?
C23 C18 C19 117.1(3) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 C18 122.8(3) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C21 118.7(3) . . ?
C19 C20 C24 122.3(3) . . ?
C21 C20 C24 119.0(3) . . ?
O2 C21 C20 120.8(3) . . ?
O2 C21 C22 119.7(3) . . ?
C20 C21 C22 119.4(3) . . ?
C21 C22 C28 119.9(3) . . ?
C23 C22 C21 118.3(3) . . ?
C23 C22 C28 121.8(3) . . ?
C18 C23 H23 118.2 . . ?
C22 C23 C18 123.5(3) . . ?
C22 C23 H23 118.2 . . ?
C25 C24 C20 109.2(3) . . ?
C25 C24 C26 111.4(4) . . ?
C26 C24 C20 110.6(3) . . ?
C27 C24 C20 111.1(3) . . ?
C27 C24 C25 107.5(4) . . ?
C27 C24 C26 106.9(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 C29 107.6(3) . . ?
C30 C28 C22 111.7(3) . . ?
C30 C28 C29 111.3(4) . . ?
C31 C28 C22 110.9(3) . . ?
C31 C28 C29 107.3(4) . . ?
C31 C28 C30 108.0(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9' O1' H1' 109.5 . . ?
C2' C1' Br1' 116.1(4) . . ?
C6' C1' Br1' 121.6(3) . . ?
C6' C1' C2' 122.3(4) . . ?
C1' C2' H2' 120.1 . . ?
C3' C2' C1' 119.9(5) . . ?
C3' C2' H2' 120.1 . . ?
C2' C3' H3' 119.8 . . ?
C2' C3' C4' 120.5(5) . . ?
C4' C3' H3' 119.8 . . ?
C3' C4' H4' 120.1 . . ?
C5' C4' C3' 119.9(5) . . ?
C5' C4' H4' 120.1 . . ?
C4' C5' H5' 119.3 . . ?
C4' C5' C6' 121.4(5) . . ?
C6' C5' H5' 119.3 . . ?
C1' C6' C5' 116.1(4) . . ?
C1' C6' C7' 126.5(4) . . ?
C5' C6' C7' 117.3(4) . . ?
C8' C7' C6' 114.1(3) . . ?
C18' C7' C6' 124.4(3) . . ?
C18' C7' C8' 121.5(3) . . ?
C9' C8' C7' 117.2(4) . . ?
C9' C8' C13' 120.5(4) . . ?
C13' C8' C7' 122.3(4) . . ?
O1' C9' C8' 117.0(4) . . ?
O1' C9' C10' 123.4(6) . . ?
C8' C9' C10' 119.6(6) . . ?
C9' C10' H10' 119.7 . . ?
C11' C10' C9' 120.7(6) . . ?
C11' C10' H10' 119.7 . . ?
C10' C11' H11' 118.5 . . ?
C10' C11' C12' 123.0(5) . . ?
C12' C11' H11' 118.5 . . ?
C11' C12' C13' 117.4(6) . . ?
C17' C12' C11' 123.9(6) . . ?
C17' C12' C13' 118.7(6) . . ?
C8' C13' C12' 118.8(5) . . ?
C14' C13' C8' 123.8(4) . . ?
C14' C13' C12' 117.4(5) . . ?
C13' C14' H14' 119.2 . . ?
C15' C14' C13' 121.5(5) . . ?
C15' C14' H14' 119.2 . . ?
C14' C15' H15' 119.9 . . ?
C14' C15' C16' 120.2(7) . . ?
C16' C15' H15' 119.9 . . ?
C15' C16' H16' 120.1 . . ?
C17' C16' C15' 119.7(7) . . ?
C17' C16' H16' 120.1 . . ?
C12' C17' H17' 118.8 . . ?
C16' C17' C12' 122.5(6) . . ?
C16' C17' H17' 118.8 . . ?
C7' C18' C19' 123.2(3) . . ?
C7' C18' C23' 120.1(3) . . ?
C23' C18' C19' 116.7(3) . . ?
C18' C19' H19' 118.8 . . ?
C20' C19' C18' 122.4(3) . . ?
C20' C19' H19' 118.8 . . ?
C19' C20' C21' 118.2(3) . . ?
C19' C20' C24' 121.8(3) . . ?
C21' C20' C24' 120.0(3) . . ?
O2' C21' C20' 121.4(3) . . ?
O2' C21' C22' 120.5(3) . . ?
C20' C21' C22' 118.1(3) . . ?
C21' C22' C28' 119.6(3) . . ?
C23' C22' C21' 117.1(3) . . ?
C23' C22' C28' 123.3(3) . . ?
C18' C23' H23' 118.1 . . ?
C22' C23' C18' 123.7(3) . . ?
C22' C23' H23' 118.1 . . ?
C25' C24' C20' 110.5(4) . . ?
C25' C24' C26' 108.9(4) . . ?
C25' C24' C27' 109.9(5) . . ?
C26' C24' C20' 110.3(4) . . ?
C27' C24' C20' 109.9(3) . . ?
C27' C24' C26' 107.2(5) . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C24' C26' H26D 109.5 . . ?
C24' C26' H26E 109.5 . . ?
C24' C26' H26F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C24' C27' H27D 109.5 . . ?
C24' C27' H27E 109.5 . . ?
C24' C27' H27F 109.5 . . ?
H27D C27' H27E 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C22' C28' C29' 111.2(5) . . ?
C22' C28' C30' 109.4(5) . . ?
C22' C28' C31' 110.3(4) . . ?
C29' C28' C30' 109.6(6) . . ?
C29' C28' C31' 107.4(6) . . ?
C30' C28' C31' 109.0(6) . . ?
C28' C29' H29D 109.5 . . ?
C28' C29' H29E 109.5 . . ?
C28' C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28' C30' H30D 109.5 . . ?
C28' C30' H30E 109.5 . . ?
C28' C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C28' C31' H31D 109.5 . . ?
C28' C31' H31E 109.5 . . ?
C28' C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C32 O3 H3A 109.5 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32A O3A H3AA 109.5 . . ?
O3A C32A H32D 109.5 . . ?
O3A C32A H32E 109.5 . . ?
O3A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 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
Br1 C1 1.898(4) . ?
O1 H1 0.8200 . ?
O1 C9 1.346(5) . ?
O2 C21 1.235(4) . ?
C1 C2 1.395(6) . ?
C1 C6 1.379(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.354(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.413(5) . ?
C6 C7 1.484(5) . ?
C7 C8 1.485(4) . ?
C7 C18 1.375(5) . ?
C8 C9 1.381(5) . ?
C8 C13 1.439(5) . ?
C9 C10 1.403(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.346(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.416(6) . ?
C12 C13 1.424(5) . ?
C12 C17 1.410(6) . ?
C13 C14 1.428(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.356(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.448(4) . ?
C18 C23 1.440(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.341(5) . ?
C20 C21 1.475(5) . ?
C20 C24 1.547(4) . ?
C21 C22 1.476(4) . ?
C22 C23 1.338(5) . ?
C22 C28 1.540(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.539(6) . ?
C24 C26 1.545(6) . ?
C24 C27 1.525(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.551(6) . ?
C28 C30 1.539(6) . ?
C28 C31 1.531(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
Br1' C1' 1.895(4) . ?
O1' H1' 0.8200 . ?
O1' C9' 1.348(7) . ?
O2' C21' 1.230(4) . ?
C1' C2' 1.383(7) . ?
C1' C6' 1.379(6) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.353(8) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.377(8) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.369(7) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.419(6) . ?
C6' C7' 1.494(5) . ?
C7' C8' 1.488(5) . ?
C7' C18' 1.360(5) . ?
C8' C9' 1.382(7) . ?
C8' C13' 1.424(6) . ?
C9' C10' 1.407(8) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.331(10) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.411(10) . ?
C12' C13' 1.433(6) . ?
C12' C17' 1.402(11) . ?
C13' C14' 1.404(7) . ?
C14' H14' 0.9300 . ?
C14' C15' 1.364(8) . ?
C15' H15' 0.9300 . ?
C15' C16' 1.408(10) . ?
C16' H16' 0.9300 . ?
C16' C17' 1.327(12) . ?
C17' H17' 0.9300 . ?
C18' C19' 1.451(5) . ?
C18' C23' 1.444(5) . ?
C19' H19' 0.9300 . ?
C19' C20' 1.352(5) . ?
C20' C21' 1.471(5) . ?
C20' C24' 1.538(5) . ?
C21' C22' 1.491(5) . ?
C22' C23' 1.342(5) . ?
C22' C28' 1.520(5) . ?
C23' H23' 0.9300 . ?
C24' C25' 1.511(7) . ?
C24' C26' 1.527(7) . ?
C24' C27' 1.518(7) . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C28' C29' 1.522(9) . ?
C28' C30' 1.522(9) . ?
C28' C31' 1.534(7) . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
O3 H3A 0.8200 . ?
O3 C32 1.457(19) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O3A H3AA 0.8200 . ?
O3A C32A 1.487(19) . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2' 0.82 1.96 2.773(4) 172.8 2_666
O1' H1' O3 0.82 1.90 2.680(9) 158.7 .
O1' H1' O3A 0.82 1.95 2.752(10) 167.3 .
O3 H3A O2 0.82 2.02 2.688(8) 138.4 2_655
O3A H3AA O2 0.82 1.97 2.689(10) 146.4 2_655
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
Br1 C1 C2 C3 176.3(4) . . . . ?
Br1 C1 C6 C5 -176.0(3) . . . . ?
Br1 C1 C6 C7 -0.6(5) . . . . ?
O1 C9 C10 C11 177.2(4) . . . . ?
O2 C21 C22 C23 -178.4(4) . . . . ?
O2 C21 C22 C28 2.4(6) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C1 C6 C7 C8 -122.9(4) . . . . ?
C1 C6 C7 C18 58.7(5) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C2 C1 C6 C7 174.1(4) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C4 C5 C6 C7 -175.4(4) . . . . ?
C5 C6 C7 C8 52.5(4) . . . . ?
C5 C6 C7 C18 -126.0(4) . . . . ?
C6 C1 C2 C3 1.3(7) . . . . ?
C6 C7 C8 C9 58.8(4) . . . . ?
C6 C7 C8 C13 -120.0(3) . . . . ?
C6 C7 C18 C19 9.4(5) . . . . ?
C6 C7 C18 C23 -172.8(3) . . . . ?
C7 C8 C9 O1 2.1(5) . . . . ?
C7 C8 C9 C10 179.6(4) . . . . ?
C7 C8 C13 C12 -178.9(3) . . . . ?
C7 C8 C13 C14 2.3(5) . . . . ?
C7 C18 C19 C20 177.3(3) . . . . ?
C7 C18 C23 C22 -175.4(3) . . . . ?
C8 C7 C18 C19 -169.0(3) . . . . ?
C8 C7 C18 C23 8.9(5) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C8 C13 C14 C15 -178.5(4) . . . . ?
C9 C8 C13 C12 2.4(5) . . . . ?
C9 C8 C13 C14 -176.5(3) . . . . ?
C9 C10 C11 C12 1.2(8) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C10 C11 C12 C17 179.9(4) . . . . ?
C11 C12 C13 C8 -1.4(5) . . . . ?
C11 C12 C13 C14 177.5(4) . . . . ?
C11 C12 C17 C16 -178.8(4) . . . . ?
C12 C13 C14 C15 2.7(5) . . . . ?
C13 C8 C9 O1 -179.1(3) . . . . ?
C13 C8 C9 C10 -1.6(5) . . . . ?
C13 C12 C17 C16 1.5(6) . . . . ?
C13 C14 C15 C16 -1.2(6) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C15 C16 C17 C12 0.0(7) . . . . ?
C17 C12 C13 C8 178.3(3) . . . . ?
C17 C12 C13 C14 -2.8(5) . . . . ?
C18 C7 C8 C9 -122.7(4) . . . . ?
C18 C7 C8 C13 58.5(5) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C18 C19 C20 C24 178.8(3) . . . . ?
C19 C18 C23 C22 2.5(5) . . . . ?
C19 C20 C21 O2 -179.8(4) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C19 C20 C24 C25 -116.8(4) . . . . ?
C19 C20 C24 C26 120.3(4) . . . . ?
C19 C20 C24 C27 1.7(6) . . . . ?
C20 C21 C22 C23 1.9(5) . . . . ?
C20 C21 C22 C28 -177.3(3) . . . . ?
C21 C20 C24 C25 62.4(5) . . . . ?
C21 C20 C24 C26 -60.6(5) . . . . ?
C21 C20 C24 C27 -179.2(4) . . . . ?
C21 C22 C23 C18 -3.1(5) . . . . ?
C21 C22 C28 C29 63.4(4) . . . . ?
C21 C22 C28 C30 -59.1(4) . . . . ?
C21 C22 C28 C31 -179.5(4) . . . . ?
C23 C18 C19 C20 -0.7(5) . . . . ?
C23 C22 C28 C29 -115.8(4) . . . . ?
C23 C22 C28 C30 121.8(4) . . . . ?
C23 C22 C28 C31 1.3(5) . . . . ?
C24 C20 C21 O2 1.0(6) . . . . ?
C24 C20 C21 C22 -179.4(3) . . . . ?
C28 C22 C23 C18 176.0(3) . . . . ?
Br1' C1' C2' C3' -177.6(5) . . . . ?
Br1' C1' C6' C5' 177.4(3) . . . . ?
Br1' C1' C6' C7' 1.3(6) . . . . ?
O1' C9' C10' C11' -179.3(6) . . . . ?
O2' C21' C22' C23' -158.1(4) . . . . ?
O2' C21' C22' C28' 19.9(6) . . . . ?
C1' C2' C3' C4' -0.3(10) . . . . ?
C1' C6' C7' C8' 118.5(5) . . . . ?
C1' C6' C7' C18' -64.4(6) . . . . ?
C2' C1' C6' C5' 0.1(7) . . . . ?
C2' C1' C6' C7' -176.0(4) . . . . ?
C2' C3' C4' C5' 0.7(10) . . . . ?
C3' C4' C5' C6' -0.7(9) . . . . ?
C4' C5' C6' C1' 0.3(7) . . . . ?
C4' C5' C6' C7' 176.8(5) . . . . ?
C5' C6' C7' C8' -57.6(5) . . . . ?
C5' C6' C7' C18' 119.6(4) . . . . ?
C6' C1' C2' C3' -0.2(9) . . . . ?
C6' C7' C8' C9' -74.1(5) . . . . ?
C6' C7' C8' C13' 106.0(4) . . . . ?
C6' C7' C18' C19' -1.4(6) . . . . ?
C6' C7' C18' C23' 174.9(4) . . . . ?
C7' C8' C9' O1' -1.9(7) . . . . ?
C7' C8' C9' C10' 179.5(5) . . . . ?
C7' C8' C13' C12' -178.8(4) . . . . ?
C7' C8' C13' C14' 0.7(6) . . . . ?
C7' C18' C19' C20' -176.1(4) . . . . ?
C7' C18' C23' C22' 175.5(4) . . . . ?
C8' C7' C18' C19' 175.6(4) . . . . ?
C8' C7' C18' C23' -8.2(6) . . . . ?
C8' C9' C10' C11' -0.8(10) . . . . ?
C8' C13' C14' C15' 179.5(5) . . . . ?
C9' C8' C13' C12' 1.3(6) . . . . ?
C9' C8' C13' C14' -179.2(4) . . . . ?
C9' C10' C11' C12' 1.5(11) . . . . ?
C10' C11' C12' C13' -0.7(10) . . . . ?
C10' C11' C12' C17' 179.0(7) . . . . ?
C11' C12' C13' C8' -0.7(7) . . . . ?
C11' C12' C13' C14' 179.7(5) . . . . ?
C11' C12' C17' C16' -179.3(7) . . . . ?
C12' C13' C14' C15' -1.0(7) . . . . ?
C13' C8' C9' O1' 178.0(4) . . . . ?
C13' C8' C9' C10' -0.6(7) . . . . ?
C13' C12' C17' C16' 0.4(11) . . . . ?
C13' C14' C15' C16' 1.5(9) . . . . ?
C14' C15' C16' C17' -1.1(12) . . . . ?
C15' C16' C17' C12' 0.1(13) . . . . ?
C17' C12' C13' C8' 179.6(5) . . . . ?
C17' C12' C13' C14' 0.0(7) . . . . ?
C18' C7' C8' C9' 108.6(5) . . . . ?
C18' C7' C8' C13' -71.3(5) . . . . ?
C18' C19' C20' C21' 7.0(6) . . . . ?
C18' C19' C20' C24' -174.4(4) . . . . ?
C19' C18' C23' C22' -8.1(6) . . . . ?
C19' C20' C21' O2' 157.5(4) . . . . ?
C19' C20' C21' C22' -21.0(5) . . . . ?
C19' C20' C24' C25' 141.1(5) . . . . ?
C19' C20' C24' C26' -98.4(5) . . . . ?
C19' C20' C24' C27' 19.5(6) . . . . ?
C20' C21' C22' C23' 20.4(5) . . . . ?
C20' C21' C22' C28' -161.6(4) . . . . ?
C21' C20' C24' C25' -40.3(6) . . . . ?
C21' C20' C24' C26' 80.2(5) . . . . ?
C21' C20' C24' C27' -161.9(5) . . . . ?
C21' C22' C23' C18' -5.9(6) . . . . ?
C21' C22' C28' C29' -67.6(6) . . . . ?
C21' C22' C28' C30' 53.6(6) . . . . ?
C21' C22' C28' C31' 173.4(5) . . . . ?
C23' C18' C19' C20' 7.5(6) . . . . ?
C23' C22' C28' C29' 110.2(6) . . . . ?
C23' C22' C28' C30' -128.6(5) . . . . ?
C23' C22' C28' C31' -8.8(8) . . . . ?
C24' C20' C21' O2' -21.2(6) . . . . ?
C24' C20' C21' C22' 160.3(4) . . . . ?
C28' C22' C23' C18' 176.3(4) . . . . ?
