#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:24:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178468 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/89/4028978.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_4028978
loop_
_publ_author_name
'Cao, Sheng'
'Wang, Yibin'
'Peng, Xiaohua'
_publ_section_title
;
 The Leaving Group Strongly Affects H2O2-Induced DNA Cross-Linking by
 Arylboronates.
;
_journal_issue                   2
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              501
_journal_page_last               508
_journal_paper_doi               10.1021/jo401901x
_journal_volume                  79
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C20 H30 B2 Br2 O4'
_chemical_formula_sum            'C20 H30 B2 Br2 O4'
_chemical_formula_weight         515.88
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-03-20
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.493(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9874(2)
_cell_length_b                   15.0838(6)
_cell_length_c                   10.7658(4)
_cell_measurement_reflns_used    5544
_cell_measurement_temperature    100.35(10)
_cell_measurement_theta_max      29.4558
_cell_measurement_theta_min      3.4026
_cell_volume                     1133.60(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      100.35(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_details
;
  1 omega  -11.00   80.00   1.0000    2.6000
omega____ theta____ kappa____ phi______ frames
    -       11.6697   77.0000  -30.0000 91

  2 omega  -36.00   51.00   1.0000    2.6000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259   77.0000   90.0000 87

  3 omega  -22.00   90.00   1.0000    2.6000
omega____ theta____ kappa____ phi______ frames
    -       11.6697   77.0000  150.0000 112

  4 omega  -64.00    9.00   1.0000    2.6000
omega____ theta____ kappa____ phi______ frames
    -       11.6697  -37.0000 -180.0000 73

  5 omega   16.00   87.00   1.0000    2.6000
omega____ theta____ kappa____ phi______ frames
    -       11.6697 -153.0000   41.0000 71
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0568679000
_diffrn_orient_matrix_UB_12      -0.0220375000
_diffrn_orient_matrix_UB_13      -0.0434522000
_diffrn_orient_matrix_UB_21      -0.0398031000
_diffrn_orient_matrix_UB_22      -0.0411967000
_diffrn_orient_matrix_UB_23      0.0173317000
_diffrn_orient_matrix_UB_31      -0.0741818000
_diffrn_orient_matrix_UB_32      0.0052081000
_diffrn_orient_matrix_UB_33      -0.0465219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13280
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.52
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
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    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.3838
_exptl_crystal_size_mid          0.2238
_exptl_crystal_size_min          0.1368
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5396
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0295P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                5074
_reflns_number_total             5396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo401901x_si_004.cif
_cod_data_source_block           uwm1a
_cod_database_code               4028978
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C20 H30 O4 B2 Br2'
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.013) H6(0.014) H7A(0.019) H7B(0.019) H8A(0.017) H8B(0.017)
 H11A(0.036) H11B(0.036) H11C(0.036) H12A(0.036) H12B(0.036) H12C(0.036)
 H13A(0.032) H13B(0.032) H13C(0.032) H14A(0.035) H14B(0.035) H14C(0.035)
 H17A(0.031) H17B(0.031) H17C(0.031) H18A(0.036) H18B(0.036) H18C(0.036)
 H19A(0.033) H19B(0.033) H19C(0.033) H20A(0.033) H20B(0.033) H20C(0.033)
 Fixed X: H3(0.564) H6(-0.0487) H7A(0.6601) H7B(0.5157) H8A(-0.0174) H8B(-
 0.145) H11A(-0.1126) H11B(-0.0492) H11C(0.1061) H12A(-0.3071) H12B(-0.2708)
 H12C(-0.3604) H13A(0.2615) H13B(0.1042) H13C(0.2911) H14A(0.1396) H14B(-
 0.0517) H14C(-0.0486) H17A(0.7978) H17B(0.7685) H17C(0.8675) H18A(0.6444)
 H18B(0.5541) H18C(0.4188) H19A(0.3359) H19B(0.5335) H19C(0.5242) H20A(0.254)
 H20B(0.3793) H20C(0.1827)
 Fixed Y: H3(0.5017) H6(0.6191) H7A(0.6096) H7B(0.6851) H8A(0.4285)
 H8B(0.5154) H11A(0.8924) H11B(0.9489) H11C(0.8915) H12A(0.7653) H12B(0.8681)
 H12C(0.8383) H13A(0.907) H13B(0.9183) H13C(0.8593) H14A(0.714) H14B(0.7717)
 H14C(0.6873) H17A(0.2732) H17B(0.2352) H17C(0.3298) H18A(0.4208) H18B(0.3302)
 H18C(0.4038) H19A(0.1857) H19B(0.1631) H19C(0.2421) H20A(0.2716) H20B(0.1844)
 H20C(0.1986)
 Fixed Z: H3(0.7465) H6(0.7544) H7A(0.6092) H7B(0.5585) H8A(0.9243)
 H8B(0.8982) H11A(0.6572) H11B(0.5401) H11C(0.6187) H12A(0.405) H12B(0.3779)
 H12C(0.5057) H13A(0.4369) H13B(0.3254) H13C(0.3063) H14A(0.2609) H14B(0.2416)
 H14C(0.3319) H17A(0.9691) H17B(1.1058) H17C(1.0883) H18A(1.1989) H18B(1.247)
 H18C(1.1818) H19A(0.8674) H19B(0.9414) H19C(0.8421) H20A(1.1689) H20B(1.1488)
 H20C(1.0695)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Br1 Br 0.50041(4) 0.558203(18) 0.41205(3) 0.02585(9) Uani 1 1 d .
Br2 Br 0.05160(4) 0.537318(18) 1.09388(2) 0.02287(8) Uani 1 1 d .
O1 O -0.0596(3) 0.73524(13) 0.58240(18) 0.0159(4) Uani 1 1 d .
O2 O 0.2270(3) 0.74302(13) 0.48711(18) 0.0155(4) Uani 1 1 d .
O3 O 0.5700(3) 0.40687(13) 0.96520(18) 0.0154(4) Uani 1 1 d .
O4 O 0.2732(3) 0.34208(13) 0.94992(19) 0.0146(4) Uani 1 1 d .
C1 C 0.1990(4) 0.62602(19) 0.6629(3) 0.0120(5) Uani 1 1 d .
C2 C 0.3843(4) 0.59012(18) 0.6615(2) 0.0111(5) Uani 1 1 d .
C3 C 0.4372(3) 0.52435(18) 0.7469(2) 0.0112(5) Uani 1 1 d .
H3 H 0.5640 0.5017 0.7465 0.013 Uiso 1 1 calc R
C4 C 0.3135(4) 0.48998(18) 0.8331(2) 0.0113(5) Uani 1 1 d .
C5 C 0.1268(3) 0.52652(19) 0.8346(2) 0.0115(5) Uani 1 1 d .
C6 C 0.0756(4) 0.59386(18) 0.7512(3) 0.0116(5) Uani 1 1 d .
H6 H -0.0487 0.6191 0.7544 0.014 Uiso 1 1 calc R
C7 C 0.5299(4) 0.6205(2) 0.5724(3) 0.0156(6) Uani 1 1 d .
H7A H 0.6601 0.6096 0.6092 0.019 Uiso 1 1 calc R
H7B H 0.5157 0.6851 0.5585 0.019 Uiso 1 1 calc R
C8 C -0.0154(4) 0.4942(2) 0.9245(2) 0.0141(6) Uani 1 1 d .
H8A H -0.0174 0.4285 0.9243 0.017 Uiso 1 1 calc R
H8B H -0.1450 0.5154 0.8982 0.017 Uiso 1 1 calc R
C9 C -0.0695(4) 0.81473(18) 0.5026(3) 0.0162(6) Uani 1 1 d .
C10 C 0.0915(4) 0.79604(18) 0.4109(3) 0.0158(6) Uani 1 1 d .
C11 C -0.0276(5) 0.8939(2) 0.5872(3) 0.0239(7) Uani 1 1 d .
H11A H -0.1126 0.8924 0.6572 0.036 Uiso 1 1 calc R
H11B H -0.0492 0.9489 0.5401 0.036 Uiso 1 1 calc R
H11C H 0.1061 0.8915 0.6187 0.036 Uiso 1 1 calc R
C12 C -0.2698(4) 0.8223(2) 0.4424(3) 0.0237(7) Uani 1 1 d .
H12A H -0.3071 0.7653 0.4050 0.036 Uiso 1 1 calc R
H12B H -0.2708 0.8681 0.3779 0.036 Uiso 1 1 calc R
H12C H -0.3604 0.8383 0.5057 0.036 Uiso 1 1 calc R
C13 C 0.1964(4) 0.8774(2) 0.3659(3) 0.0213(7) Uani 1 1 d .
H13A H 0.2615 0.9070 0.4369 0.032 Uiso 1 1 calc R
H13B H 0.1042 0.9183 0.3254 0.032 Uiso 1 1 calc R
H13C H 0.2911 0.8593 0.3063 0.032 Uiso 1 1 calc R
C14 C 0.0269(5) 0.7370(2) 0.3015(3) 0.0234(7) Uani 1 1 d .
H14A H 0.1396 0.7140 0.2609 0.035 Uiso 1 1 calc R
H14B H -0.0517 0.7717 0.2416 0.035 Uiso 1 1 calc R
H14C H -0.0486 0.6873 0.3319 0.035 Uiso 1 1 calc R
C15 C 0.5747(4) 0.33328(19) 1.0557(3) 0.0152(6) Uani 1 1 d .
C16 C 0.4030(4) 0.27584(18) 1.0078(3) 0.0157(6) Uani 1 1 d .
C17 C 0.7693(4) 0.2890(2) 1.0546(3) 0.0206(7) Uani 1 1 d .
H17A H 0.7978 0.2732 0.9691 0.031 Uiso 1 1 calc R
H17B H 0.7685 0.2352 1.1058 0.031 Uiso 1 1 calc R
H17C H 0.8675 0.3298 1.0883 0.031 Uiso 1 1 calc R
C18 C 0.5454(4) 0.3758(2) 1.1822(3) 0.0243(7) Uani 1 1 d .
H18A H 0.6444 0.4208 1.1989 0.036 Uiso 1 1 calc R
H18B H 0.5541 0.3302 1.2470 0.036 Uiso 1 1 calc R
H18C H 0.4188 0.4038 1.1818 0.036 Uiso 1 1 calc R
C19 C 0.4537(4) 0.2109(2) 0.9055(3) 0.0219(8) Uani 1 1 d .
H19A H 0.3359 0.1857 0.8674 0.033 Uiso 1 1 calc R
H19B H 0.5335 0.1631 0.9414 0.033 Uiso 1 1 calc R
H19C H 0.5242 0.2421 0.8421 0.033 Uiso 1 1 calc R
C20 C 0.2952(4) 0.2284(2) 1.1076(3) 0.0220(7) Uani 1 1 d .
H20A H 0.2540 0.2716 1.1689 0.033 Uiso 1 1 calc R
H20B H 0.3793 0.1844 1.1488 0.033 Uiso 1 1 calc R
H20C H 0.1827 0.1986 1.0695 0.033 Uiso 1 1 calc R
B1 B 0.1222(4) 0.7027(2) 0.5758(3) 0.0132(6) Uani 1 1 d .
B2 B 0.3850(4) 0.4124(2) 0.9196(3) 0.0133(6) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 -11 13 0.0684 0.9999 -10.9996 13.0001 -0.2656 0.6387 -0.7363
-1 11 -13 0.0684 -0.9999 10.9996 -13.0001 0.2656 -0.6387 0.7363
1 -16 -10 0.0950 1.0000 -16.0002 -10.0000 0.8440 0.4460 0.3077
-1 16 10 0.1172 -1.0000 16.0002 10.0000 -0.8440 -0.4460 -0.3077
-9 8 -1 0.1650 -9.0000 7.9999 -1.0000 -0.6447 0.0113 0.7558
9 -7 2 0.1364 9.0000 -6.9998 2.0000 0.5792 -0.0352 -0.7971
-10 -5 2 0.1784 -10.0000 -5.0000 2.0000 -0.5454 0.6387 0.6227
6 6 -12 0.1444 6.0000 5.9997 -12.0000 0.7304 -0.6940 0.1444
8 -1 9 0.1405 7.9999 -0.9997 9.0001 0.0859 -0.1213 -1.0174
1 -21 0 0.1090 1.0000 -20.9999 0.0000 0.5197 0.8253 -0.1836
-1 21 0 0.1090 -1.0000 20.9999 -0.0000 -0.5197 -0.8253 0.1836
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
B1 O1 C9 106.4(2)
B1 O2 C10 106.3(2)
B2 O3 C15 106.0(2)
B2 O4 C16 106.3(2)
C2 C1 B1 124.7(2)
C6 C1 C2 118.0(2)
C6 C1 B1 117.2(2)
C1 C2 C7 122.7(3)
C3 C2 C1 119.1(2)
C3 C2 C7 118.1(2)
C2 C3 H3 118.3
C2 C3 C4 123.3(2)
C4 C3 H3 118.3
C3 C4 C5 117.4(2)
C3 C4 B2 118.9(2)
C5 C4 B2 123.7(2)
C4 C5 C8 121.2(2)
C6 C5 C4 119.2(2)
C6 C5 C8 119.7(2)
C1 C6 H6 118.6
C5 C6 C1 122.9(2)
C5 C6 H6 118.6
Br1 C7 H7A 109.3
Br1 C7 H7B 109.3
C2 C7 Br1 111.5(2)
C2 C7 H7A 109.3
C2 C7 H7B 109.3
H7A C7 H7B 108.0
Br2 C8 H8A 109.5
Br2 C8 H8B 109.5
C5 C8 Br2 110.61(18)
C5 C8 H8A 109.5
C5 C8 H8B 109.5
H8A C8 H8B 108.1
O1 C9 C10 101.9(2)
O1 C9 C11 106.7(2)
O1 C9 C12 109.1(2)
C11 C9 C10 113.3(2)
C12 C9 C10 114.9(3)
C12 C9 C11 110.2(3)
O2 C10 C9 102.2(2)
O2 C10 C13 108.1(2)
O2 C10 C14 106.0(2)
C13 C10 C9 115.4(2)
C13 C10 C14 110.8(3)
C14 C10 C9 113.4(2)
C9 C11 H11A 109.5
C9 C11 H11B 109.5
C9 C11 H11C 109.5
H11A C11 H11B 109.5
H11A C11 H11C 109.5
H11B C11 H11C 109.5
C9 C12 H12A 109.5
C9 C12 H12B 109.5
C9 C12 H12C 109.5
H12A C12 H12B 109.5
H12A C12 H12C 109.5
H12B C12 H12C 109.5
C10 C13 H13A 109.5
C10 C13 H13B 109.5
C10 C13 H13C 109.5
H13A C13 H13B 109.5
H13A C13 H13C 109.5
H13B C13 H13C 109.5
C10 C14 H14A 109.5
C10 C14 H14B 109.5
C10 C14 H14C 109.5
H14A C14 H14B 109.5
H14A C14 H14C 109.5
H14B C14 H14C 109.5
O3 C15 C16 101.9(2)
O3 C15 C17 108.7(2)
O3 C15 C18 105.8(2)
C17 C15 C16 115.6(3)
C17 C15 C18 110.3(3)
C18 C15 C16 113.6(3)
O4 C16 C15 102.4(2)
O4 C16 C19 106.8(2)
O4 C16 C20 107.7(2)
C19 C16 C15 113.4(2)
C20 C16 C15 115.4(3)
C20 C16 C19 110.3(3)
C15 C17 H17A 109.5
C15 C17 H17B 109.5
C15 C17 H17C 109.5
H17A C17 H17B 109.5
H17A C17 H17C 109.5
H17B C17 H17C 109.5
C15 C18 H18A 109.5
C15 C18 H18B 109.5
C15 C18 H18C 109.5
H18A C18 H18B 109.5
H18A C18 H18C 109.5
H18B C18 H18C 109.5
C16 C19 H19A 109.5
C16 C19 H19B 109.5
C16 C19 H19C 109.5
H19A C19 H19B 109.5
H19A C19 H19C 109.5
H19B C19 H19C 109.5
C16 C20 H20A 109.5
C16 C20 H20B 109.5
C16 C20 H20C 109.5
H20A C20 H20B 109.5
H20A C20 H20C 109.5
H20B C20 H20C 109.5
O1 B1 O2 113.8(3)
O1 B1 C1 121.9(3)
O2 B1 C1 124.3(2)
O3 B2 C4 122.2(3)
O4 B2 O3 114.2(3)
O4 B2 C4 123.5(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br1 C7 1.968(3)
Br2 C8 1.974(3)
O1 C9 1.475(3)
O1 B1 1.366(4)
O2 C10 1.463(3)
O2 B1 1.371(4)
O3 C15 1.476(3)
O3 B2 1.366(4)
O4 C16 1.470(3)
O4 B2 1.365(4)
C1 C2 1.404(4)
C1 C6 1.398(4)
C1 B1 1.568(4)
C2 C3 1.391(4)
C2 C7 1.500(4)
C3 H3 0.9500
C3 C4 1.395(4)
C4 C5 1.417(3)
C4 B2 1.564(4)
C5 C6 1.392(4)
C5 C8 1.499(4)
C6 H6 0.9500
C7 H7A 0.9900
C7 H7B 0.9900
C8 H8A 0.9900
C8 H8B 0.9900
C9 C10 1.554(4)
C9 C11 1.523(4)
C9 C12 1.521(4)
C10 C13 1.519(4)
C10 C14 1.529(4)
C11 H11A 0.9800
C11 H11B 0.9800
C11 H11C 0.9800
C12 H12A 0.9800
C12 H12B 0.9800
C12 H12C 0.9800
C13 H13A 0.9800
C13 H13B 0.9800
C13 H13C 0.9800
C14 H14A 0.9800
C14 H14B 0.9800
C14 H14C 0.9800
C15 C16 1.550(4)
C15 C17 1.516(4)
C15 C18 1.527(4)
C16 C19 1.527(4)
C16 C20 1.517(4)
C17 H17A 0.9800
C17 H17B 0.9800
C17 H17C 0.9800
C18 H18A 0.9800
C18 H18B 0.9800
C18 H18C 0.9800
C19 H19A 0.9800
C19 H19B 0.9800
C19 H19C 0.9800
C20 H20A 0.9800
C20 H20B 0.9800
C20 H20C 0.9800
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O1 C9 C10 O2 -30.1(3)
O1 C9 C10 C13 -147.2(2)
O1 C9 C10 C14 83.5(3)
O3 C15 C16 O4 -29.6(3)
O3 C15 C16 C19 85.1(3)
O3 C15 C16 C20 -146.3(2)
C1 C2 C3 C4 1.6(4)
C1 C2 C7 Br1 -85.1(3)
C2 C1 C6 C5 -1.9(4)
C2 C1 B1 O1 -179.5(3)
C2 C1 B1 O2 0.7(5)
C2 C3 C4 C5 -1.8(4)
C2 C3 C4 B2 176.6(2)
C3 C2 C7 Br1 95.6(3)
C3 C4 C5 C6 0.2(4)
C3 C4 C5 C8 -179.6(2)
C3 C4 B2 O3 36.0(4)
C3 C4 B2 O4 -139.9(3)
C4 C5 C6 C1 1.7(4)
C4 C5 C8 Br2 73.7(3)
C5 C4 B2 O3 -145.7(3)
C5 C4 B2 O4 38.4(4)
C6 C1 C2 C3 0.3(4)
C6 C1 C2 C7 -179.0(2)
C6 C1 B1 O1 -2.1(4)
C6 C1 B1 O2 178.1(3)
C6 C5 C8 Br2 -106.1(2)
C7 C2 C3 C4 -179.1(3)
C8 C5 C6 C1 -178.5(3)
C9 O1 B1 O2 -9.1(3)
C9 O1 B1 C1 171.1(3)
C10 O2 B1 O1 -11.6(3)
C10 O2 B1 C1 168.2(3)
C11 C9 C10 O2 84.0(3)
C11 C9 C10 C13 -33.0(3)
C11 C9 C10 C14 -162.3(2)
C12 C9 C10 O2 -148.0(2)
C12 C9 C10 C13 95.0(3)
C12 C9 C10 C14 -34.3(3)
C15 O3 B2 O4 -11.7(3)
C15 O3 B2 C4 172.1(3)
C16 O4 B2 O3 -8.6(3)
C16 O4 B2 C4 167.6(3)
C17 C15 C16 O4 -147.3(2)
C17 C15 C16 C19 -32.6(4)
C17 C15 C16 C20 96.0(3)
C18 C15 C16 O4 83.7(3)
C18 C15 C16 C19 -161.6(2)
C18 C15 C16 C20 -33.0(3)
B1 O1 C9 C10 24.2(3)
B1 O1 C9 C11 -94.8(3)
B1 O1 C9 C12 146.1(3)
B1 O2 C10 C9 25.8(3)
B1 O2 C10 C13 147.9(3)
B1 O2 C10 C14 -93.2(3)
B1 C1 C2 C3 177.6(3)
B1 C1 C2 C7 -1.6(4)
B1 C1 C6 C5 -179.5(3)
B2 O3 C15 C16 25.4(3)
B2 O3 C15 C17 147.9(3)
B2 O3 C15 C18 -93.6(3)
B2 O4 C16 C15 23.8(3)
B2 O4 C16 C19 -95.7(3)
B2 O4 C16 C20 145.9(3)
B2 C4 C5 C6 -178.2(3)
B2 C4 C5 C8 2.1(4)
