#------------------------------------------------------------------------------
#$Date: 2019-11-26 06:48:16 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/30/4133010.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_4133010
loop_
_publ_author_name
'Lin, Furong'
'Yu, Jing-Lu'
'Shen, Yunjun'
'Zhang, Shuo-Qing'
'Spingler, Bernhard'
'Liu, Jiyong'
'Hong, Xin'
'Duttwyler, Simon'
_publ_section_title
;
 Palladium-Catalyzed Selective Five-Fold Cascade Arylation of the
 12-Vertex Monocarborane Anion by B-H Activation.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13798
_journal_page_last               13807
_journal_paper_doi               10.1021/jacs.8b07872
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '2(C3 H6 O), C8 H20 N, C31 H27 B11 Br5'
_chemical_formula_sum            'C45 H59 B11 Br5 N O2'
_chemical_formula_weight         1164.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2360(3)
_cell_length_b                   26.5714(13)
_cell_length_c                   26.8768(9)
_cell_measurement_reflns_used    6843
_cell_measurement_temperature    137.1
_cell_measurement_theta_max      29.3397
_cell_measurement_theta_min      2.8093
_cell_volume                     5167.6(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      137.1
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -53.00   38.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808  -38.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00   84.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000  -30.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   87.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   38.0000 -120.0000 102
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0253518000
_diffrn_orient_matrix_UB_12      -0.0081152000
_diffrn_orient_matrix_UB_13      0.0055368000
_diffrn_orient_matrix_UB_21      -0.0082608000
_diffrn_orient_matrix_UB_22      0.0250865000
_diffrn_orient_matrix_UB_23      -0.0028416000
_diffrn_orient_matrix_UB_31      -0.0011818000
_diffrn_orient_matrix_UB_32      -0.0011816000
_diffrn_orient_matrix_UB_33      -0.0978342000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32683
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.815
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.925
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       prism
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.5228
_exptl_crystal_size_mid          0.2115
_exptl_crystal_size_min          0.1181
_refine_diff_density_max         0.734
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0835
_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)+56.4217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4032
_reflns_number_total             4850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b07872_si_005.cif
_cod_data_source_block           170602_lfr_0427_abs
_cod_database_code               4133010
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         c45h59b11br5n1o2
_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 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26B-C26 = C30-C26 = C30-C29 = C29-C28 = C28-C27 = C27-C26B
 1.41 with sigma of 0.02
 C30-C26 \\sim C28-C27 \\sim C30-C29 \\sim C29-C28
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C26 \\sim C26B \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 4A with sigma of
0.03 and sigma for terminal atoms of 0.06
4. Rigid body (RIGU) restrains
 C9, C22, C23, C24, C25, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C31, C35, C34, C33, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, B1, B3, B2AA, B10, B2, B8, B9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C16, C17, C18, C19, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26B, C26, C30, C29, C28, C27, Br5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H3B)=Sof(H9B)=Sof(Br4)=Sof(Br6)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C31)=Sof(C32)=Sof(C33)=Sof(H33)=
 Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(B2AA)=Sof(H2AA)=Sof(B8)=Sof(H8)=1-
 FVAR(1)
 Sof(Br5)=Sof(C20)=Sof(H20)=Sof(C26)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=
 Sof(H29)=Sof(C30)=Sof(H30)=Sof(B9)=Sof(H9)=Sof(B10)=Sof(H10)=Sof(C26B)=
 Sof(H26B)=0.5*(1-FVAR(2))
 Sof(C15)=Sof(H15)=Sof(Br3)=Sof(C1)=Sof(H1)=Sof(C14)=Sof(C16)=Sof(C17)=
 Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(B5)=Sof(H5A)=Sof(B7)=Sof(H7A)=
 0.5*FVAR(2)
 Sof(H3A)=Sof(H9A)=Sof(Br1)=Sof(Br2)=Sof(C2)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=
 Sof(C13)=Sof(H13)=Sof(B4)=Sof(H4)=Sof(B6)=Sof(H6A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C38(H38A,H38B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C3(H3B), C9(H9A), C9(H9B), C15(H15), C5(H5), C6(H6), C7(H7),
 C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35),
 C26B(H26B)
6.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C37(H37A,H37B,H37C), C39(H39A,H39B,
 H39C)
6.d Boron cage BH refined with riding coordinates:
 C1(H1), B4(H4), B5(H5A), B6(H6A), B7(H7A), C20(H20), B2AA(H2AA), B8(H8),
 B9(H9), B10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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_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
O1 O 0.6952(13) 0.1093(3) 0.5672(3) 0.082(3) Uani 1 1 d . . . . .
C40 C 0.9046(13) 0.0592(4) 0.6129(4) 0.057(3) Uani 1 1 d . . . . .
H40A H 0.9195 0.0232 0.6062 0.086 Uiso 1 1 calc GR . . . .
H40B H 0.9177 0.0654 0.6487 0.086 Uiso 1 1 calc GR . . . .
H40C H 0.9994 0.0782 0.5948 0.086 Uiso 1 1 calc GR . . . .
C41 C 0.7195(14) 0.0757(3) 0.5964(3) 0.043(2) Uani 1 1 d . . . . .
C42 C 0.5595(12) 0.0479(3) 0.6180(3) 0.044(2) Uani 1 1 d . . . . .
H42A H 0.5668 0.0490 0.6544 0.066 Uiso 1 1 calc GR . . . .
H42B H 0.5624 0.0129 0.6067 0.066 Uiso 1 1 calc GR . . . .
H42C H 0.4440 0.0637 0.6070 0.066 Uiso 1 1 calc GR . . . .
N1 N 0.7709(13) 0.2500 0.5000 0.036(2) Uani 1 2 d S T P . .
C36 C 0.8937(15) 0.2042(4) 0.5087(4) 0.069(3) Uani 1 1 d . . . . .
H36A H 0.8142 0.1746 0.5150 0.082 Uiso 1 1 calc R . . . .
H36B H 0.9691 0.2100 0.5389 0.082 Uiso 1 1 calc R . . . .
C37 C 1.0251(18) 0.1922(5) 0.4644(5) 0.092(4) Uani 1 1 d . . . . .
H37A H 0.9517 0.1851 0.4346 0.138 Uiso 1 1 calc GR . . . .
H37B H 1.1009 0.1628 0.4726 0.138 Uiso 1 1 calc GR . . . .
H37C H 1.1056 0.2212 0.4581 0.138 Uiso 1 1 calc GR . . . .
C38 C 0.6592(15) 0.2419(5) 0.4547(3) 0.078(4) Uani 1 1 d . . . . .
H38A H 0.7431 0.2371 0.4260 0.093 Uiso 1 1 calc R . . . .
H38B H 0.5843 0.2724 0.4482 0.093 Uiso 1 1 calc R . . . .
C39 C 0.5302(19) 0.1963(7) 0.4587(5) 0.140(8) Uani 1 1 d . . . . .
H39A H 0.4492 0.1951 0.4295 0.209 Uiso 1 1 calc GR . . . .
H39B H 0.4551 0.1992 0.4889 0.209 Uiso 1 1 calc GR . . . .
H39C H 0.6041 0.1654 0.4603 0.209 Uiso 1 1 calc GR . . . .
C3 C 0.2419(9) 0.4198(2) 0.8965(2) 0.0227(14) Uani 1 1 d . U . . .
H3A H 0.3720 0.4151 0.8962 0.027 Uiso 0.824(3) 1 calc R . . A 1
H3B H 0.1123 0.4254 0.8951 0.027 Uiso 0.176(3) 1 calc R . . A 2
C9 C 0.2434(9) 0.2546(3) 0.6643(2) 0.0237(14) Uani 1 1 d . U . . .
H9A H 0.3744 0.2569 0.6632 0.028 Uiso 0.824(3) 1 calc R . . A 1
H9B H 0.1182 0.2638 0.6588 0.028 Uiso 0.176(3) 1 calc R . . A 2
C15 C 0.2606(15) 0.5347(4) 0.7500 0.013(2) Uani 0.824(3) 2 d S TU P A 1
H15 H 0.3911 0.5308 0.7500 0.016 Uiso 0.824(3) 2 calc RS T P A 1
B1 B 0.2469(10) 0.3977(3) 0.8042(3) 0.0161(14) Uani 1 1 d . U . . .
B2 B 0.2460(10) 0.3339(3) 0.7164(3) 0.0194(15) Uani 1 1 d . U . . .
B3 B 0.2489(14) 0.4386(4) 0.7500 0.019(2) Uani 1 2 d S TU P A .
Br1 Br 0.2999(2) 0.44342(6) 0.99795(5) 0.0393(3) Uani 0.824(3) 1 d . . . A 1
Br2 Br 0.30449(19) 0.16712(4) 0.60732(5) 0.0401(3) Uani 0.824(3) 1 d . . . A 1
Br3 Br 0.3474(3) 0.63868(5) 0.7500 0.0460(5) Uani 0.824(3) 2 d S T P A 1
C1 C 0.1379(13) 0.3816(4) 0.7500 0.012(2) Uani 0.824(3) 2 d S T P A 1
H1 H -0.0168 0.3829 0.7500 0.015 Uiso 0.824(3) 2 calc RS T P A 1
C2 C 0.1392(10) 0.4132(3) 0.8530(3) 0.0133(15) Uani 0.824(3) 1 d . . . A 1
C4 C 0.1517(11) 0.4335(3) 0.9405(3) 0.0174(16) Uani 0.824(3) 1 d . . . A 1
C5 C -0.0399(12) 0.4382(3) 0.9436(3) 0.027(2) Uani 0.824(3) 1 d . . . A 1
H5 H -0.0980 0.4467 0.9742 0.032 Uiso 0.824(3) 1 calc R . . A 1
C6 C -0.1417(11) 0.4303(3) 0.9016(3) 0.0238(18) Uani 0.824(3) 1 d . . . A 1
H6 H -0.2726 0.4330 0.9028 0.029 Uiso 0.824(3) 1 calc R . . A 1
C7 C -0.0545(10) 0.4181(3) 0.8566(3) 0.0190(17) Uani 0.824(3) 1 d . . . A 1
H7 H -0.1279 0.4130 0.8278 0.023 Uiso 0.824(3) 1 calc R . . A 1
C8 C 0.1396(10) 0.2923(3) 0.6887(3) 0.0136(15) Uani 0.824(3) 1 d . . . A 1
C10 C 0.1556(11) 0.2144(3) 0.6421(3) 0.0218(18) Uani 0.824(3) 1 d . . . A 1
C11 C -0.0342(11) 0.2073(3) 0.6451(3) 0.0229(18) Uani 0.824(3) 1 d . . . A 1
H11 H -0.0910 0.1780 0.6316 0.027 Uiso 0.824(3) 1 calc R . . A 1
C12 C -0.1371(10) 0.2442(3) 0.6683(3) 0.0193(17) Uani 0.824(3) 1 d . . . A 1
H12 H -0.2675 0.2406 0.6703 0.023 Uiso 0.824(3) 1 calc R . . A 1
C13 C -0.0531(10) 0.2864(3) 0.6889(3) 0.0149(16) Uani 0.824(3) 1 d . . . A 1
H13 H -0.1279 0.3119 0.7034 0.018 Uiso 0.824(3) 1 calc R . . A 1
C14 C 0.1450(14) 0.4913(4) 0.7500 0.015(2) Uani 0.824(3) 2 d S TU P A 1
C16 C 0.1843(18) 0.5823(5) 0.7500 0.025(2) Uani 0.824(3) 2 d S TU P A 1
C17 C -0.0078(18) 0.5906(5) 0.7500 0.035(3) Uani 0.824(3) 2 d S TU P A 1
H17 H -0.0592 0.6235 0.7500 0.042 Uiso 0.824(3) 2 calc RS T P A 1
C18 C -0.1190(18) 0.5472(5) 0.7500 0.035(3) Uani 0.824(3) 2 d S TU P A 1
H18 H -0.2495 0.5510 0.7500 0.042 Uiso 0.824(3) 2 calc RS T P A 1
C19 C -0.0461(15) 0.4991(5) 0.7500 0.026(3) Uani 0.824(3) 2 d S TU P A 1
H19 H -0.1270 0.4709 0.7500 0.031 Uiso 0.824(3) 2 calc RS T P A 1
B4 B 0.4568(11) 0.4277(3) 0.7835(3) 0.0136(17) Uani 0.824(3) 1 d . . . A 1
H4 H 0.5254 0.4582 0.8055 0.016 Uiso 0.824(3) 1 calc R . . A 1
B5 B 0.4559(16) 0.3244(5) 0.7500 0.014(3) Uani 0.824(3) 2 d S T P A 1
H5A H 0.5262 0.2869 0.7500 0.017 Uiso 0.824(3) 2 calc RS T P A 1
B6 B 0.4559(11) 0.3639(3) 0.6962(3) 0.0145(18) Uani 0.824(3) 1 d . . . A 1
H6A H 0.5257 0.3527 0.6607 0.017 Uiso 0.824(3) 1 calc R . . A 1
B7 B 0.5852(18) 0.3813(5) 0.7500 0.016(3) Uani 0.824(3) 2 d S T P A 1
H7A H 0.7399 0.3811 0.7500 0.020 Uiso 0.824(3) 2 calc RS T P A 1
Br4 Br 0.1918(16) 0.1583(3) 0.6098(3) 0.080(3) Uani 0.176(3) 1 d . . . A 2
Br5 Br 0.176(2) 0.6310(3) 0.7500 0.088(5) Uani 0.176(3) 2 d S TU P A 2
Br6 Br 0.2072(13) 0.4408(4) 0.9982(3) 0.058(2) Uani 0.176(3) 1 d . . . A 2
C20 C 0.357(7) 0.372(2) 0.7500 0.021(4) Uani 0.176(3) 2 d S TU P A 2
H20 H 0.5094 0.3649 0.7500 0.025 Uiso 0.176(3) 2 calc RS T P A 2
C21 C 0.375(6) 0.2834(17) 0.6895(18) 0.036(9) Uani 0.176(3) 1 d . U . A 2
C22 C 0.334(6) 0.2055(16) 0.6469(16) 0.030(7) Uani 0.176(3) 1 d . U . A 2
C23 C 0.526(6) 0.2013(18) 0.6459(19) 0.041(10) Uani 0.176(3) 1 d . U . A 2
H23 H 0.5843 0.1746 0.6284 0.049 Uiso 0.176(3) 1 calc R . . A 2
C24 C 0.623(6) 0.2343(15) 0.6690(15) 0.030(7) Uani 0.176(3) 1 d . U . A 2
H24 H 0.7521 0.2286 0.6723 0.036 Uiso 0.176(3) 1 calc R . . A 2
C25 C 0.548(6) 0.2790(16) 0.6899(15) 0.030(7) Uani 0.176(3) 1 d . U . A 2
H25 H 0.6249 0.3044 0.7036 0.036 Uiso 0.176(3) 1 calc R . . A 2
C26 C 0.349(8) 0.484(3) 0.7500 0.055(13) Uiso 0.176(3) 2 d DS TU P A 2
C27 C 0.287(10) 0.573(4) 0.7500 0.068(15) Uiso 0.176(3) 2 d DS TU P A 2
C28 C 0.479(9) 0.582(3) 0.7500 0.066(14) Uiso 0.176(3) 2 d DS TU P A 2
H28 H 0.5238 0.6158 0.7500 0.079 Uiso 0.176(3) 2 calc RS T P A 2
C29 C 0.607(11) 0.542(2) 0.7500 0.070(15) Uiso 0.176(3) 2 d DS TU P A 2
H29 H 0.7357 0.5489 0.7500 0.084 Uiso 0.176(3) 2 calc RS T P A 2
C30 C 0.541(8) 0.493(3) 0.7500 0.056(14) Uiso 0.176(3) 2 d DS TU P A 2
H30 H 0.6250 0.4650 0.7500 0.068 Uiso 0.176(3) 2 calc RS T P A 2
C31 C 0.361(6) 0.4039(17) 0.8546(16) 0.034(8) Uani 0.176(3) 1 d . U . A 2
C32 C 0.354(6) 0.425(2) 0.9382(17) 0.043(10) Uani 0.176(3) 1 d . U . A 2
C33 C 0.535(6) 0.4307(15) 0.9449(17) 0.031(8) Uani 0.176(3) 1 d . U . A 2
H33 H 0.5945 0.4387 0.9754 0.037 Uiso 0.176(3) 1 calc R . . A 2
C34 C 0.631(7) 0.422(2) 0.896(2) 0.058(15) Uani 0.176(3) 1 d . U . A 2
H34 H 0.7615 0.4263 0.8952 0.070 Uiso 0.176(3) 1 calc R . . A 2
C35 C 0.552(6) 0.4099(16) 0.8560(18) 0.034(8) Uani 0.176(3) 1 d . U . A 2
H35 H 0.6236 0.4048 0.8268 0.041 Uiso 0.176(3) 1 calc R . . A 2
B2AA B 0.043(6) 0.4192(18) 0.7192(17) 0.024(5) Uani 0.176(3) 1 d . U . A 2
H2AA H -0.0298 0.4490 0.6973 0.029 Uiso 0.176(3) 1 calc R . . A 2
B8 B 0.038(6) 0.3568(18) 0.6974(17) 0.024(5) Uani 0.176(3) 1 d . U . A 2
H8 H -0.0324 0.3436 0.6626 0.028 Uiso 0.176(3) 1 calc R . . A 2
B9 B -0.094(9) 0.375(3) 0.7500 0.025(6) Uani 0.176(3) 2 d S TU P A 2
H9 H -0.2488 0.3754 0.7500 0.030 Uiso 0.176(3) 2 calc RS T P A 2
B10 B 0.041(8) 0.316(2) 0.7500 0.022(6) Uani 0.176(3) 2 d S TU P A 2
H10 H -0.0194 0.2768 0.7500 0.026 Uiso 0.176(3) 2 calc RS T P A 2
C26B C 0.220(13) 0.524(3) 0.7500 0.058(16) Uiso 0.176(3) 2 d DS TU P A 2
H26B H 0.0909 0.5172 0.7500 0.070 Uiso 0.176(3) 2 calc RS T 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 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
34 16 0 0.0708 34.0000 16.0000 0.0000 -0.9918 0.1205 -0.0591
-34 -16 0 0.0708 -34.0000 -16.0000 -0.0000 0.9918 -0.1205 0.0591
-30 -23 0 0.0640 -29.9999 -23.0000 -0.0000 0.9472 -0.3292 0.0626
30 23 0 0.0984 29.9999 23.0000 0.0000 -0.9472 0.3292 -0.0626
-3 -2 -10 0.2541 -2.9997 -1.9998 -10.0000 0.0369 0.0030 0.9843
3 2 10 0.2541 2.9997 1.9998 10.0000 -0.0369 -0.0030 -0.9843
7 37 1 0.0994 6.9998 36.9999 1.0000 -0.4722 0.8675 -0.1498
-7 -37 -1 0.1256 -6.9998 -36.9999 -1.0000 0.4722 -0.8675 0.1498
36 -11 0 0.0558 36.0001 -10.9999 0.0000 -0.8234 -0.5733 -0.0295
-36 11 0 0.0623 -36.0001 10.9999 -0.0000 0.8234 0.5733 0.0295
1 -38 0 0.1016 1.0002 -37.9999 -0.0000 0.2830 -0.9615 0.0437
-22 30 1 0.0643 -22.0002 29.9998 1.0000 0.3198 0.9315 -0.1073
16 30 -5 0.1606 16.0000 30.0000 -5.0000 -0.6768 0.6346 0.4348
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
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C41 C40 H40A 109.5 . .
C41 C40 H40B 109.5 . .
C41 C40 H40C 109.5 . .
O1 C41 C40 123.3(9) . .
O1 C41 C42 120.5(10) . .
C40 C41 C42 116.1(7) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C36 N1 C36 108.7(10) 4_556 .
C38 N1 C36 108.0(7) . 4_556
C38 N1 C36 108.0(7) 4_556 .
C38 N1 C36 109.2(7) 4_556 4_556
C38 N1 C36 109.2(7) . .
C38 N1 C38 113.7(10) . 4_556
N1 C36 H36A 108.8 . .
N1 C36 H36B 108.8 . .
N1 C36 C37 113.8(8) . .
H36A C36 H36B 107.7 . .
C37 C36 H36A 108.8 . .
C37 C36 H36B 108.8 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N1 C38 H38A 109.0 . .
N1 C38 H38B 109.0 . .
N1 C38 C39 112.9(9) . .
H38A C38 H38B 107.8 . .
C39 C38 H38A 109.0 . .
C39 C38 H38B 109.0 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C2 C3 H3A 120.2 . .
C2 C3 C4 119.5(6) . .
C4 C3 H3A 120.2 . .
C31 C3 H3B 126.2 . .
C32 C3 H3B 126.2 . .
C32 C3 C31 108(3) . .
C8 C9 H9A 119.9 . .
C10 C9 H9A 119.9 . .
C10 C9 C8 120.3(6) . .
C21 C9 H9B 125.6 . .
C21 C9 C22 109(3) . .
C22 C9 H9B 125.6 . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C16 C15 C14 120.5(11) . .
B2 B1 B3 108.7(5) 6_557 .
B2 B1 B4 109.2(5) 6_557 .
B2 B1 C20 52.3(17) 6_557 .
B2 B1 B8 55.7(14) 6_557 6_557
B3 B1 B8 109.7(15) . 6_557
C1 B1 B2 59.8(5) . 6_557
C1 B1 B3 58.1(5) . .
C1 B1 B4 103.7(5) . .
C1 B1 B6 105.3(6) . 6_557
C2 B1 B2 120.3(6) . 6_557
C2 B1 B3 120.8(6) . .
C2 B1 C1 123.0(6) . .
C2 B1 B4 123.7(6) . .
C2 B1 B6 124.2(6) . 6_557
B4 B1 B3 58.8(5) . .
B6 B1 B2 61.1(4) 6_557 6_557
B6 B1 B3 107.1(6) 6_557 .
B6 B1 B4 59.9(4) 6_557 .
C20 B1 B3 64.8(15) . .
C20 B1 B8 97(2) . 6_557
C31 B1 B2 111.3(17) . 6_557
C31 B1 B3 127.9(17) . .
C31 B1 C20 120(2) . .
C31 B1 B2AA 137(2) . 6_557
C31 B1 B8 120(2) . 6_557
B2AA B1 B2 101.7(16) 6_557 6_557
B2AA B1 B3 60.6(15) 6_557 .
B2AA B1 C20 102(2) 6_557 .
B2AA B1 B8 59(2) 6_557 6_557
B1 B2 B2 108.1(3) 6_557 6_557
B1 B2 B5 106.7(6) 6_557 .
B1 B2 B6 58.8(4) 6_557 .
B1 B2 C21 125.9(16) 6_557 .
B1 B2 B10 114(2) 6_557 .
C1 B2 B1 58.0(4) . 6_557
C1 B2 B2 58.8(3) . 6_557
C1 B2 B5 102.8(5) . .
C1 B2 B6 102.2(6) . .
C8 B2 B1 122.3(6) . 6_557
C8 B2 B2 119.0(4) . 6_557
C8 B2 C1 123.3(6) . .
C8 B2 B5 124.7(7) . .
C8 B2 B6 126.5(6) . .
B5 B2 B2 59.6(3) . 6_557
B5 B2 B6 59.8(5) . .
B6 B2 B2 107.5(4) . 6_557
C20 B2 B1 64.2(16) . 6_557
C20 B2 B2 55.0(11) . 6_557
C20 B2 C21 117(2) . .
C20 B2 B8 113(3) . .
C20 B2 B10 107.7(19) . .
C21 B2 B2 113.9(15) . 6_557
C21 B2 B10 116(3) . .
B8 B2 B1 64.6(16) . 6_557
B8 B2 B2 107.5(16) . 6_557
B8 B2 C21 127(2) . .
B8 B2 B10 61(2) . .
B10 B2 B2 60.0(10) . 6_557
B1 B3 B1 106.5(7) 6_557 .
B1 B3 C20 57.0(6) 6_557 .
B1 B3 C20 57.0(6) . .
C1 B3 B1 57.8(4) . 6_557
C1 B3 B1 57.8(4) . .
C1 B3 B4 104.6(6) . .
C1 B3 B4 104.6(6) . 6_557
C14 B3 B1 121.6(4) . 6_557
C14 B3 B1 121.6(4) . .
C14 B3 C1 123.8(8) . .
C14 B3 B4 122.9(7) . .
C14 B3 B4 122.9(7) . 6_557
B4 B3 B1 60.2(4) 6_557 6_557
B4 B3 B1 108.4(6) 6_557 .
B4 B3 B1 108.4(6) . 6_557
B4 B3 B1 60.2(4) . .
B4 B3 B4 60.9(6) 6_557 .
C26 B3 B1 121.2(10) . 6_557
C26 B3 B1 121.2(10) . .
C26 B3 C20 125(3) . .
C26 B3 B2AA 133(3) . 6_557
C26 B3 B2AA 133(3) . .
B2AA B3 B1 101.1(16) . .
B2AA B3 B1 101.1(16) 6_557 6_557
B2AA B3 B1 56.4(15) . 6_557
B2AA B3 B1 56.4(15) 6_557 .
B2AA B3 C20 94(2) . .
B2AA B3 C20 94(2) 6_557 .
B2AA B3 B2AA 56(3) 6_557 .
B1 C1 B1 116.7(7) . 6_557
B1 C1 B2 62.2(4) . 6_557
B1 C1 B2 114.6(6) 6_557 6_557
B1 C1 B2 62.2(4) 6_557 .
B1 C1 B2 114.6(6) . .
B1 C1 B3 64.1(4) 6_557 .
B1 C1 B3 64.1(4) . .
B1 C1 H1 116.9 . .
B1 C1 H1 116.9 6_557 .
B2 C1 B2 62.4(6) . 6_557
B2 C1 H1 118.2 . .
B2 C1 H1 118.2 6_557 .
B3 C1 B2 115.6(6) . 6_557
B3 C1 B2 115.6(6) . .
B3 C1 H1 116.1 . .
C3 C2 B1 117.8(6) . .
C3 C2 C7 117.2(7) . .
C7 C2 B1 124.9(7) . .
C3 C4 Br1 117.4(6) . .
C5 C4 C3 122.6(7) . .
C5 C4 Br1 120.0(6) . .
C4 C5 H5 120.9 . .
C6 C5 C4 118.2(7) . .
C6 C5 H5 120.9 . .
C5 C6 H6 119.8 . .
C5 C6 C7 120.4(7) . .
C7 C6 H6 119.8 . .
C2 C7 H7 119.0 . .
C6 C7 C2 122.0(7) . .
C6 C7 H7 119.0 . .
C9 C8 B2 117.9(6) . .
C13 C8 C9 116.9(7) . .
C13 C8 B2 125.1(7) . .
C9 C10 Br2 117.6(6) . .
C9 C10 C11 122.6(7) . .
C11 C10 Br2 119.8(6) . .
C10 C11 H11 121.3 . .
C12 C11 C10 117.5(7) . .
C12 C11 H11 121.3 . .
C11 C12 H12 119.4 . .
C11 C12 C13 121.2(7) . .
C13 C12 H12 119.4 . .
C8 C13 H13 119.3 . .
C12 C13 C8 121.4(7) . .
C12 C13 H13 119.3 . .
C15 C14 B3 115.8(9) . .
C19 C14 C15 117.5(10) . .
C19 C14 B3 126.7(10) . .
C15 C16 Br3 118.2(9) . .
C15 C16 C17 122.5(12) . .
C17 C16 Br3 119.2(9) . .
C16 C17 H17 122.0 . .
C18 C17 C16 115.9(12) . .
C18 C17 H17 122.0 . .
C17 C18 H18 118.7 . .
C19 C18 C17 122.7(12) . .
C19 C18 H18 118.7 . .
C14 C19 H19 119.5 . .
C18 C19 C14 120.9(12) . .
C18 C19 H19 119.5 . .
B1 B4 H4 122.1 . .
B3 B4 B1 61.0(4) . .
B3 B4 B4 59.5(3) . 6_557
B3 B4 H4 121.6 . .
B3 B4 B6 107.9(6) . 6_557
B3 B4 B7 107.2(6) . .
B4 B4 B1 107.9(4) 6_557 .
B4 B4 H4 121.8 6_557 .
B6 B4 B1 58.8(4) 6_557 .
B6 B4 B4 107.8(4) 6_557 6_557
B6 B4 H4 122.1 6_557 .
B6 B4 B7 59.9(5) 6_557 .
B7 B4 B1 106.7(6) . .
B7 B4 B4 59.7(3) . 6_557
B7 B4 H4 122.4 . .
B2 B5 B2 60.8(6) . 6_557
B2 B5 H5A 120.8 . .
B2 B5 H5A 120.8 6_557 .
B2 B5 B6 109.1(7) 6_557 .
B2 B5 B6 109.1(7) . 6_557
B2 B5 B6 60.5(4) 6_557 6_557
B2 B5 B6 60.5(4) . .
B6 B5 H5A 121.6 . .
B6 B5 H5A 121.6 6_557 .
B6 B5 B6 108.0(9) 6_557 .
B7 B5 B2 109.2(7) . 6_557
B7 B5 B2 109.2(7) . .
B7 B5 H5A 121.2 . .
B7 B5 B6 60.0(5) . .
B7 B5 B6 60.0(5) . 6_557
B1 B6 B2 60.2(4) 6_557 .
B1 B6 B4 61.3(4) 6_557 6_557
B1 B6 B5 107.7(6) 6_557 .
B1 B6 H6A 121.2 6_557 .
B1 B6 B7 108.9(7) 6_557 .
B2 B6 H6A 121.3 . .
B4 B6 B2 109.5(6) 6_557 .
B4 B6 B5 108.2(6) 6_557 .
B4 B6 H6A 120.7 6_557 .
B4 B6 B7 60.2(5) 6_557 .
B5 B6 B2 59.7(5) . .
B5 B6 H6A 122.3 . .
B7 B6 B2 108.3(6) . .
B7 B6 B5 59.7(6) . .
B7 B6 H6A 121.5 . .
B4 B7 B4 60.6(7) . 6_557
B4 B7 H7A 121.5 6_557 .
B4 B7 H7A 121.5 . .
B5 B7 B4 108.2(7) . 6_557
B5 B7 B4 108.2(7) . .
B5 B7 B6 60.2(5) . 6_557
B5 B7 B6 60.2(5) . .
B5 B7 H7A 121.5 . .
B6 B7 B4 59.8(5) 6_557 .
B6 B7 B4 59.8(5) . 6_557
B6 B7 B4 108.3(8) . .
B6 B7 B4 108.3(8) 6_557 6_557
B6 B7 B6 108.3(8) 6_557 .
B6 B7 H7A 121.6 . .
B6 B7 H7A 121.6 6_557 .
B1 C20 B1 108(3) . 6_557
B1 C20 B3 58.2(15) 6_557 .
B1 C20 B3 58.2(15) . .
B1 C20 H20 120.0 . .
B1 C20 H20 120.0 6_557 .
B2 C20 B1 63.5(11) . 6_557
B2 C20 B1 119(3) 6_557 6_557
B2 C20 B1 63.5(11) 6_557 .
B2 C20 B1 119(3) . .
B2 C20 B2 70(2) . 6_557
B2 C20 B3 113(3) . .
B2 C20 B3 113(3) 6_557 .
B2 C20 H20 113.2 . .
B2 C20 H20 113.2 6_557 .
B3 C20 H20 123.4 . .
C9 C21 B2 105(3) . .
C25 C21 C9 129(4) . .
C25 C21 B2 126(4) . .
C9 C22 Br4 119(3) . .
C23 C22 C9 120(4) . .
C23 C22 Br4 118(3) . .
C22 C23 H23 120.7 . .
C24 C23 C22 119(5) . .
C24 C23 H23 120.7 . .
C23 C24 H24 118.2 . .
C23 C24 C25 124(4) . .
C25 C24 H24 118.2 . .
C21 C25 C24 117(4) . .
C21 C25 H25 121.4 . .
C24 C25 H25 121.4 . .
C30 C26 B3 130(6) . .
C30 C26 C26B 123(8) . .
C26B C26 B3 107(5) . .
C28 C27 Br5 108(6) . .
C26B C27 Br5 132(6) . .
C26B C27 C28 120(9) . .
C27 C28 H28 119.2 . .
C29 C28 C27 122(9) . .
C29 C28 H28 119.2 . .
C28 C29 H29 120.4 . .
C28 C29 C30 119(8) . .
C30 C29 H29 120.4 . .
C26 C30 H30 120.6 . .
C29 C30 C26 119(7) . .
C29 C30 H30 120.6 . .
C3 C31 B1 112(3) . .
C35 C31 C3 122(4) . .
C35 C31 B1 123(4) . .
C3 C32 Br6 111(3) . .
C33 C32 C3 134(4) . .
C33 C32 Br6 113(4) . .
C32 C33 H33 125.7 . .
C32 C33 C34 109(4) . .
C34 C33 H33 125.7 . .
C33 C34 H34 117.4 . .
C35 C34 C33 125(5) . .
C35 C34 H34 117.4 . .
C31 C35 H35 119.9 . .
C34 C35 C31 120(5) . .
C34 C35 H35 119.9 . .
B1 B2AA B3 62.9(15) 6_557 .
B1 B2AA H2AA 117.0 6_557 .
B1 B2AA B8 65(2) 6_557 .
B1 B2AA B9 116(3) 6_557 .
B3 B2AA H2AA 115.8 . .
B2AA B2AA B1 111.7(15) 6_557 6_557
B2AA B2AA B3 62.2(15) 6_557 .
B2AA B2AA H2AA 121.7 6_557 .
B2AA B2AA B8 109(2) 6_557 .
B2AA B2AA B9 61.8(18) 6_557 .
B8 B2AA B3 117(3) . .
B8 B2AA H2AA 118.7 . .
B9 B2AA B3 117(3) . .
B9 B2AA H2AA 117.2 . .
B9 B2AA B8 61(3) . .
B1 B8 H8 122.1 6_557 .
B2 B8 B1 59.8(14) . 6_557
B2 B8 B2AA 102(3) . .
B2 B8 H8 122.6 . .
B2 B8 B9 109(3) . .
B2 B8 B10 62(2) . .
B2AA B8 B1 56(2) . 6_557
B2AA B8 H8 125.7 . .
B2AA B8 B9 59(3) . .
B2AA B8 B10 108(3) . .
B9 B8 B1 107(3) . 6_557
B9 B8 H8 120.5 . .
B9 B8 B10 63(3) . .
B10 B8 B1 111(3) . 6_557
B10 B8 H8 118.3 . .
B2AA B9 B2AA 56(4) . 6_557
B2AA B9 B8 60(3) 6_557 6_557
B2AA B9 B8 105(4) 6_557 .
B2AA B9 B8 60(3) . .
B2AA B9 B8 105(4) . 6_557
B2AA B9 H9 123.9 6_557 .
B2AA B9 H9 123.9 . .
B2AA B9 B10 106(4) . .
B2AA B9 B10 106(4) 6_557 .
B8 B9 B8 106(4) . 6_557
B8 B9 H9 122.8 . .
B8 B9 H9 122.8 6_557 .
B8 B9 B10 59(2) . .
B8 B9 B10 59(2) 6_557 .
B10 B9 H9 122.7 . .
B2 B10 B2 60(2) 6_557 .
B2 B10 B9 102(3) . .
B2 B10 B9 102(3) 6_557 .
B2 B10 H10 124.5 . .
B2 B10 H10 124.5 6_557 .
B8 B10 B2 104(3) . 6_557
B8 B10 B2 56.6(19) 6_557 6_557
B8 B10 B2 104(3) 6_557 .
B8 B10 B2 56.6(19) . .
B8 B10 B8 105(4) . 6_557
B8 B10 B9 58(2) . .
B8 B10 B9 58(2) 6_557 .
B8 B10 H10 124.0 . .
B8 B10 H10 124.0 6_557 .
B9 B10 H10 125.4 . .
C26 C26B H26B 121.0 . .
C27 C26B C26 118(9) . .
C27 C26B H26B 121.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C41 1.201(10) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C40 C41 1.477(13) .
C41 C42 1.491(12) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
N1 C36 1.524(11) .
N1 C36 1.524(11) 4_556
N1 C38 1.477(10) 4_556
N1 C38 1.477(10) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.557(15) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.534(18) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C3 H3A 0.9500 .
C3 H3B 0.9500 .
C3 C2 1.397(10) .
C3 C4 1.399(10) .
C3 C31 1.48(4) .
C3 C32 1.39(5) .
C9 H9A 0.9500 .
C9 H9B 0.9500 .
C9 C8 1.414(10) .
C9 C10 1.377(10) .
C9 C21 1.40(4) .
C9 C22 1.53(4) .
C15 H15 0.9500 .
C15 C14 1.424(16) .
C15 C16 1.381(16) .
B1 B2 1.783(10) 6_557
B1 B3 1.817(10) .
B1 C1 1.710(9) .
B1 C2 1.581(10) .
B1 B4 1.803(11) .
B1 B6 1.758(10) 6_557
B1 C20 1.79(3) .
B1 C31 1.59(4) .
B1 B2AA 1.70(4) 6_557
B1 B8 1.86(5) 6_557
B2 B1 1.783(10) 6_557
B2 B2 1.806(14) 6_557
B2 C1 1.743(11) .
B2 C8 1.539(10) .
B2 B5 1.785(12) .
B2 B6 1.799(11) .
B2 C20 1.58(4) .
B2 C21 1.78(5) .
B2 B8 1.70(4) .
B2 B10 1.81(5) .
B3 B1 1.817(10) 6_557
B3 C1 1.714(15) .
B3 C14 1.590(15) .
B3 B4 1.778(12) 6_557
B3 B4 1.778(12) .
B3 C20 1.93(5) .
B3 C26 1.41(7) .
B3 B2AA 1.78(4) 6_557
B3 B2AA 1.78(4) .
Br1 C4 1.899(8) .
Br2 C10 1.902(8) .
Br3 C16 1.907(13) .
C1 B1 1.710(9) 6_557
C1 B2 1.743(11) 6_557
C1 H1 1.1200 .
C2 C7 1.411(10) .
C4 C5 1.395(11) .
C5 H5 0.9500 .
C5 C6 1.366(12) .
C6 H6 0.9500 .
C6 C7 1.401(11) .
C7 H7 0.9500 .
C8 C13 1.403(10) .
C10 C11 1.388(11) .
C11 H11 0.9500 .
C11 C12 1.381(11) .
C12 H12 0.9500 .
C12 C13 1.392(10) .
C13 H13 0.9500 .
C14 C19 1.398(15) .
C16 C17 1.407(18) .
C17 H17 0.9500 .
C17 C18 1.407(19) .
C18 H18 0.9500 .
C18 C19 1.383(17) .
C19 H19 0.9500 .
B4 B4 1.803(17) 6_557
B4 H4 1.1200 .
B4 B6 1.779(12) 6_557
B4 B7 1.787(13) .
B5 B2 1.785(12) 6_557
B5 H5A 1.1200 .
B5 B6 1.786(11) 6_557
B5 B6 1.786(11) .
B5 B7 1.777(17) .
B6 B1 1.758(10) 6_557
B6 B4 1.780(12) 6_557
B6 H6A 1.1200 .
B6 B7 1.782(11) .
B7 B4 1.787(13) 6_557
B7 B6 1.782(11) 6_557
B7 H7A 1.1200 .
Br4 C22 1.91(4) .
Br5 C27 1.73(10) .
Br6 C32 1.97(5) .
C20 B1 1.79(3) 6_557
C20 B2 1.58(4) 6_557
C20 H20 1.1200 .
C21 C25 1.26(6) .
C22 C23 1.39(6) .
C23 H23 0.9500 .
C23 C24 1.28(6) .
C24 H24 0.9500 .
C24 C25 1.42(6) .
C25 H25 0.9500 .
C26 C30 1.406(15) .
C26 C26B 1.41(2) .
C27 C28 1.408(15) .
C27 C26B 1.41(2) .
C28 H28 0.9500 .
C28 C29 1.402(15) .
C29 H29 0.9500 .
C29 C30 1.405(15) .
C30 H30 0.9500 .
C31 C35 1.40(6) .
C32 C33 1.33(6) .
C33 H33 0.9500 .
C33 C34 1.50(7) .
C34 H34 0.9500 .
C34 C35 1.26(7) .
C35 H35 0.9500 .
B2AA B1 1.70(4) 6_557
B2AA B2AA 1.66(9) 6_557
B2AA H2AA 1.1200 .
B2AA B8 1.76(6) .
B2AA B9 1.75(7) .
B8 B1 1.86(4) 6_557
B8 H8 1.1200 .
B8 B9 1.77(6) .
B8 B10 1.79(6) .
B9 B2AA 1.75(7) 6_557
B9 B8 1.77(6) 6_557
B9 H9 1.1200 .
B9 B10 1.85(9) .
B10 B2 1.81(5) 6_557
B10 B8 1.79(6) 6_557
B10 H10 1.1200 .
C26B H26B 0.9500 .
