#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:03:36 +0300 (Fri, 05 May 2023) $
#$Revision: 283023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131037.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_7131037
loop_
_publ_author_name
'Jin, Yujie'
'Sun, Jizeng'
'Zhang, Kang'
'Liu, Jiyong'
'Wörle, Michael'
'Duttwyler, Simon'
_publ_section_title
;
 Palladium-catalyzed B7-11 penta-arylation of the {CB₁₁}
 monocarborane cluster.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              67
_journal_page_last               70
_journal_paper_doi               10.1039/d2cc05422a
_journal_volume                  59
_journal_year                    2022
_chemical_formula_moiety         'C32 H27 B11 Br5 O2, 0.5(C3 H6 O), 1(C8 H20 N)'
_chemical_formula_sum            'C41.5 H50 B11 Br5 N O2.5'
_chemical_formula_weight         1121.28
_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     dual
_audit_creation_date             2022-09-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-09-12 deposited with the CCDC.	2022-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                92.876(6)
_cell_angle_beta                 96.299(6)
_cell_angle_gamma                106.337(6)
_cell_formula_units_Z            2
_cell_length_a                   11.455(2)
_cell_length_b                   12.268(2)
_cell_length_c                   17.830(3)
_cell_measurement_reflns_used    9659
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.009
_cell_measurement_theta_min      2.397
_cell_volume                     2381.3(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    OLEX2
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45049
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.594
_diffrn_reflns_theta_min         2.307
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.257
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1433 before and 0.0834 after correction.
The Ratio of minimum to maximum transmission is 0.5751.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.521
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         10553
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1433P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7615
_reflns_number_total             10553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05422a2.cif
_cod_data_source_block           191105_jyj_160_0m
_cod_depositor_comments
'Adding full bibliography for 7131036--7131040.cif.'
_cod_original_cell_volume        2381.3(8)
_cod_original_formula_sum        'C41.50 H50 B11 Br5 N O2.50'
_cod_database_code               7131037
_shelx_shelxl_version_number     2018/3
_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   0.727
_shelx_estimated_absorpt_t_min   0.549
_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, All O(H) groups
2. Shared sites
{N1A, N1}
3. Restrained distances
 N1A-C39A \\sim N1-C33 \\sim N1-C39 \\sim N1A-C33A \\sim N1A-C37A \\sim N1-C37
\\sim N1A-C35A
 with sigma of 0.02
 C40A-C39A \\sim C40-C39 \\sim C34-C33 \\sim C35A-C36A \\sim C33A-C34A \\sim
C36-C35 \\sim C38-C37 ~
 C38A-C37A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uiso(O3) = Uiso(C41) = Uiso(C43) = Uiso(O1A) = Uiso(C41A) = Uiso(C43A) =
Uiso(C42A) = Uiso(C42)
Uiso(N1A) = Uiso(N1)
5. Rigid body (RIGU) restrains
 N1A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, N1, C33, C34, C35, C36,
 C37, C38, C39, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N1)=Sof(C33)=Sof(H33C)=Sof(H33D)=Sof(C34)=Sof(H34D)=Sof(H34E)=Sof(H34F)=
 Sof(C35)=Sof(H35C)=Sof(H35D)=Sof(C36)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37)=
 Sof(H37C)=Sof(H37D)=Sof(C38)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39)=Sof(H39C)=
 Sof(H39D)=Sof(C40)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(1)
 Sof(N1A)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(C38A)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(C40A)=Sof(H40A)=Sof(H40B)=
 Sof(H40C)=FVAR(1)
 Sof(O1A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43A)=
 Sof(H43A)=Sof(H43B)=Sof(H43C)=0.5*(1-FVAR(3))
 Sof(O3)=Sof(C41)=Sof(C42)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43)=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=0.5*FVAR(3)
7.a Free rotating group:
 O1A(C41A,C42A,C43A), O3(C41,C42,C43)
7.b Secondary CH2 refined with riding coordinates:
 C33A(H33A,H33B), C35A(H35A,H35B), C37A(H37A,H37B), C39A(H39A,H39B), C33(H33C,
 H33D), C35(H35C,H35D), C37(H37C,H37D), C39(H39C,H39D)
7.c Me refined with riding coordinates:
 C42A(H42A,H42B,H42C), C43A(H43A,H43B,H43C), C42(H42D,H42E,H42F), C43(H43D,
 H43E,H43F)
7.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C28(H28), C29(H29), C31(H31), C32(H32)
7.e Idealised Me refined as rotating group:
 C34A(H34A,H34B,H34C), C36A(H36A,H36B,H36C), C38A(H38A,H38B,H38C), C40A(H40A,
 H40B,H40C), C34(H34D,H34E,H34F), C36(H36D,H36E,H36F), C38(H38D,H38E,H38F),
 C40(H40D,H40E,H40F)
7.f Idealised tetrahedral OH refined as rotating group:
 O1(H1)
7.g Boron cage BH refined with riding coordinates:
 C1(H1A), B1(H1B), B2(H2), B3(H3), B4(H4A), B5(H5A)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 -0.15445(6) 0.14001(7) 0.44798(4) 0.0529(2) Uani 1 1 d . . . . .
Br2 Br -0.09446(7) 0.30505(6) -0.05165(4) 0.0504(2) Uani 1 1 d . . . . .
Br3 Br 0.64396(6) 0.39169(5) -0.14293(3) 0.03517(17) Uani 1 1 d . . . . .
Br4 Br 1.07386(5) 0.51498(5) 0.23828(4) 0.04259(19) Uani 1 1 d . . . . .
Br5 Br 0.60578(7) 0.30501(5) 0.65804(3) 0.04220(19) Uani 1 1 d . . . . .
O1 O 0.3297(4) 0.3935(3) 0.2769(2) 0.0317(8) Uani 1 1 d . . . . .
H1 H 0.348886 0.462476 0.293222 0.048 Uiso 1 1 calc R U . . .
O2 O 0.5199(3) 0.4465(3) 0.2466(2) 0.0296(8) Uani 1 1 d . . . . .
C1 C 0.3774(5) -0.0345(4) 0.2054(3) 0.0237(10) Uani 1 1 d . . . . .
H1A H 0.367326 -0.127826 0.196016 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4278(5) 0.3702(4) 0.2511(3) 0.0209(10) Uani 1 1 d . . . . .
C3 C 0.1831(4) 0.1480(4) 0.3177(3) 0.0206(9) Uani 1 1 d . . . . .
C4 C 0.1787(5) 0.1122(5) 0.3909(3) 0.0293(11) Uani 1 1 d . . . . .
H4 H 0.244190 0.087035 0.413994 0.035 Uiso 1 1 calc R U . . .
C5 C 0.0806(5) 0.1124(5) 0.4308(3) 0.0342(13) Uani 1 1 d . . . . .
H5 H 0.079804 0.088424 0.480651 0.041 Uiso 1 1 calc R U . . .
C6 C -0.0140(5) 0.1473(5) 0.3975(3) 0.0337(12) Uani 1 1 d . . . . .
C7 C -0.0134(5) 0.1862(5) 0.3260(3) 0.0297(11) Uani 1 1 d . . . . .
H7 H -0.079211 0.211787 0.303832 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0860(5) 0.1871(4) 0.2874(3) 0.0263(11) Uani 1 1 d . . . . .
H8 H 0.087964 0.215189 0.238679 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1856(5) 0.1855(4) 0.1151(3) 0.0221(10) Uani 1 1 d . . . . .
C10 C 0.0717(5) 0.1108(5) 0.0827(3) 0.0298(11) Uani 1 1 d . . . . .
H10 H 0.051487 0.033581 0.094555 0.036 Uiso 1 1 calc R U . . .
C11 C -0.0125(5) 0.1448(5) 0.0343(3) 0.0352(13) Uani 1 1 d . . . . .
H11 H -0.089305 0.092532 0.014445 0.042 Uiso 1 1 calc R U . . .
C12 C 0.0181(5) 0.2566(5) 0.0155(3) 0.0310(12) Uani 1 1 d . . . . .
C13 C 0.1279(5) 0.3341(5) 0.0463(3) 0.0316(12) Uani 1 1 d . . . . .
H13 H 0.146739 0.411319 0.034615 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2103(5) 0.2976(5) 0.0946(3) 0.0297(11) Uani 1 1 d . . . . .
H14 H 0.286437 0.350896 0.114474 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4835(4) 0.2366(4) 0.0726(3) 0.0207(9) Uani 1 1 d . . . . .
C16 C 0.4789(5) 0.1688(4) 0.0060(3) 0.0292(11) Uani 1 1 d . . . . .
H16 H 0.443891 0.088693 0.004841 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5237(6) 0.2146(5) -0.0581(3) 0.0330(12) Uani 1 1 d . . . . .
H17 H 0.517679 0.166999 -0.102898 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5770(5) 0.3302(4) -0.0558(3) 0.0235(10) Uani 1 1 d . . . . .
C19 C 0.5833(6) 0.3995(5) 0.0078(3) 0.0316(12) Uani 1 1 d . . . . .
H19 H 0.618998 0.479503 0.008472 0.038 Uiso 1 1 calc R U . . .
C20 C 0.5368(5) 0.3521(4) 0.0720(3) 0.0297(12) Uani 1 1 d . . . . .
H20 H 0.542090 0.400672 0.116229 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6781(4) 0.2634(4) 0.2380(3) 0.0217(10) Uani 1 1 d . . . . .
C22 C 0.7469(5) 0.2581(5) 0.1778(3) 0.0281(11) Uani 1 1 d . . . . .
H22 H 0.712757 0.202307 0.136327 0.034 Uiso 1 1 calc R U . . .
C23 C 0.8643(5) 0.3330(5) 0.1776(3) 0.0296(11) Uani 1 1 d . . . . .
H23 H 0.909098 0.328779 0.136282 0.035 Uiso 1 1 calc R U . . .
C24 C 0.9137(5) 0.4126(5) 0.2381(3) 0.0287(11) Uani 1 1 d . . . . .
C25 C 0.8500(5) 0.4191(5) 0.2994(3) 0.0300(11) Uani 1 1 d . . . . .
H25 H 0.885578 0.473978 0.341160 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7337(5) 0.3445(4) 0.2986(3) 0.0265(11) Uani 1 1 d . . . . .
H26 H 0.690454 0.348606 0.340719 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4919(4) 0.2003(4) 0.3953(3) 0.0212(10) Uani 1 1 d . . . . .
C28 C 0.4763(5) 0.3001(5) 0.4291(3) 0.0291(11) Uani 1 1 d . . . . .
H28 H 0.440522 0.346566 0.398595 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5119(6) 0.3334(5) 0.5068(3) 0.0327(12) Uani 1 1 d . . . . .
H29 H 0.500762 0.401588 0.528272 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5629(5) 0.2660(5) 0.5511(3) 0.0267(11) Uani 1 1 d . . . . .
C31 C 0.5793(5) 0.1665(5) 0.5209(3) 0.0283(11) Uani 1 1 d . . . . .
H31 H 0.613355 0.119546 0.552088 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5448(5) 0.1365(4) 0.4439(3) 0.0270(11) Uani 1 1 d . . . . .
H32 H 0.557809 0.068727 0.423120 0.032 Uiso 1 1 calc R U . . .
B1 B 0.3460(5) 0.0139(5) 0.2899(3) 0.0232(11) Uani 1 1 d . . . . .
H1B H 0.315867 -0.040917 0.336623 0.028 Uiso 1 1 calc R U . . .
B2 B 0.2469(5) 0.0064(5) 0.2054(3) 0.0212(11) Uani 1 1 d . . . . .
H2 H 0.151580 -0.053387 0.196705 0.025 Uiso 1 1 calc R U . . .
B3 B 0.3371(5) 0.0329(5) 0.1302(3) 0.0239(11) Uani 1 1 d . . . . .
H3 H 0.300557 -0.009592 0.071934 0.029 Uiso 1 1 calc R U . . .
B4 B 0.4926(5) 0.0565(5) 0.1680(3) 0.0226(11) Uani 1 1 d . . . . .
H4A H 0.558501 0.029744 0.134441 0.027 Uiso 1 1 calc R U . . .
B5 B 0.4995(5) 0.0452(5) 0.2673(3) 0.0220(11) Uani 1 1 d . . . . .
H5A H 0.569851 0.011342 0.299059 0.026 Uiso 1 1 calc R U . . .
B6 B 0.4471(5) 0.1563(5) 0.3094(3) 0.0201(10) Uani 1 1 d . . . . .
B7 B 0.2866(5) 0.1309(4) 0.2696(3) 0.0205(10) Uani 1 1 d . . . . .
B8 B 0.2822(5) 0.1439(4) 0.1680(3) 0.0195(10) Uani 1 1 d . . . . .
B9 B 0.4379(5) 0.1740(5) 0.1450(3) 0.0209(11) Uani 1 1 d . . . . .
B10 B 0.5397(5) 0.1823(5) 0.2317(3) 0.0198(10) Uani 1 1 d . . . . .
B11 B 0.4085(5) 0.2356(5) 0.2328(3) 0.0196(10) Uani 1 1 d . . . . .
O1A O 0.874(2) 0.4594(19) 0.5312(13) 0.046(2) Uiso 0.174(6) 1 d G . P A -2
C41A C 0.9484(19) 0.5108(17) 0.4927(10) 0.046(2) Uiso 0.174(6) 1 d G . P A -2
C42A C 1.061(3) 0.475(3) 0.480(2) 0.046(2) Uiso 0.174(6) 1 d G . P A -2
H42A H 1.109046 0.527135 0.447131 0.069 Uiso 0.174(6) 1 calc R U P A -2
H42B H 1.110620 0.477327 0.528370 0.069 Uiso 0.174(6) 1 calc R U P A -2
H42C H 1.035591 0.397267 0.455074 0.069 Uiso 0.174(6) 1 calc R U P A -2
C43A C 0.934(3) 0.614(3) 0.455(2) 0.046(2) Uiso 0.174(6) 1 d G . P A -2
H43A H 1.002676 0.643728 0.426515 0.069 Uiso 0.174(6) 1 calc R U P A -2
H43B H 0.856721 0.593333 0.420403 0.069 Uiso 0.174(6) 1 calc R U P A -2
H43C H 0.931835 0.673299 0.493715 0.069 Uiso 0.174(6) 1 calc R U P A -2
N1A N -0.1776(4) -0.2105(4) 0.2538(3) 0.0331(10) Uiso 0.537(8) 1 d D . P B -2
C33A C -0.2181(14) -0.1675(12) 0.3254(7) 0.058(4) Uiso 0.537(8) 1 d D . P B -2
H33A H -0.285690 -0.134056 0.310775 0.070 Uiso 0.537(8) 1 calc R U P B -2
H33B H -0.148728 -0.106060 0.352912 0.070 Uiso 0.537(8) 1 calc R U P B -2
C34A C -0.2619(17) -0.2612(15) 0.3794(10) 0.073(5) Uiso 0.537(8) 1 d D . P B -2
H34A H -0.283438 -0.336349 0.351212 0.109 Uiso 0.537(8) 1 calc R U P B -2
H34B H -0.333942 -0.251025 0.400450 0.109 Uiso 0.537(8) 1 calc R U P B -2
H34C H -0.195920 -0.255749 0.420608 0.109 Uiso 0.537(8) 1 calc R U P B -2
C35A C -0.0815(10) -0.2691(10) 0.2734(7) 0.045(3) Uiso 0.537(8) 1 d D . P B -2
H35A H -0.053452 -0.291040 0.225856 0.054 Uiso 0.537(8) 1 calc R U P B -2
H35B H -0.119898 -0.340200 0.296255 0.054 Uiso 0.537(8) 1 calc R U P B -2
C36A C 0.0314(13) -0.2002(12) 0.3277(9) 0.035(4) Uiso 0.537(8) 1 d D . P B -2
H36A H 0.012396 -0.136577 0.354185 0.052 Uiso 0.537(8) 1 calc R U P B -2
H36B H 0.099972 -0.170375 0.298870 0.052 Uiso 0.537(8) 1 calc R U P B -2
H36C H 0.054020 -0.249532 0.364719 0.052 Uiso 0.537(8) 1 calc R U P B -2
C37A C -0.2896(10) -0.2883(10) 0.2082(6) 0.044(3) Uiso 0.537(8) 1 d D . P B -2
H37A H -0.354003 -0.248893 0.201278 0.052 Uiso 0.537(8) 1 calc R U P B -2
H37B H -0.321311 -0.356495 0.235690 0.052 Uiso 0.537(8) 1 calc R U P B -2
C38A C -0.2604(17) -0.3258(16) 0.1295(8) 0.069(5) Uiso 0.537(8) 1 d D . P B -2
H38A H -0.204143 -0.372786 0.136176 0.103 Uiso 0.537(8) 1 calc R U P B -2
H38B H -0.222021 -0.258133 0.104260 0.103 Uiso 0.537(8) 1 calc R U P B -2
H38C H -0.336566 -0.370099 0.098443 0.103 Uiso 0.537(8) 1 calc R U P B -2
C39A C -0.1200(10) -0.1064(9) 0.2164(7) 0.041(3) Uiso 0.537(8) 1 d D . P B -2
H39A H -0.078880 -0.128761 0.174652 0.049 Uiso 0.537(8) 1 calc R U P B -2
H39B H -0.055809 -0.053898 0.253613 0.049 Uiso 0.537(8) 1 calc R U P B -2
C40A C -0.2061(12) -0.0422(12) 0.1846(9) 0.051(3) Uiso 0.537(8) 1 d D . P B -2
H40A H -0.276487 -0.095319 0.152919 0.077 Uiso 0.537(8) 1 calc R U P B -2
H40B H -0.162963 0.016458 0.153920 0.077 Uiso 0.537(8) 1 calc R U P B -2
H40C H -0.234955 -0.006108 0.226259 0.077 Uiso 0.537(8) 1 calc R U P B -2
O3 O 1.0129(11) 0.5213(11) 0.5143(7) 0.046(2) Uiso 0.326(6) 1 d G . P A -1
C41 C 0.9284(10) 0.5614(9) 0.5020(6) 0.046(2) Uiso 0.326(6) 1 d G . P A -1
C42 C 0.8251(14) 0.5404(16) 0.5501(10) 0.046(2) Uiso 0.326(6) 1 d G . P A -1
H42D H 0.765977 0.579956 0.531096 0.069 Uiso 0.326(6) 1 calc R U P A -1
H42E H 0.784088 0.458393 0.547808 0.069 Uiso 0.326(6) 1 calc R U P A -1
H42F H 0.858214 0.569224 0.602660 0.069 Uiso 0.326(6) 1 calc R U P A -1
C43 C 0.9204(17) 0.6353(17) 0.4376(9) 0.046(2) Uiso 0.326(6) 1 d G . P A -1
H43D H 0.845647 0.659281 0.437003 0.069 Uiso 0.326(6) 1 calc R U P A -1
H43E H 0.992214 0.702658 0.444387 0.069 Uiso 0.326(6) 1 calc R U P A -1
H43F H 0.918120 0.591859 0.389498 0.069 Uiso 0.326(6) 1 calc R U P A -1
N1 N -0.1776(4) -0.2105(4) 0.2538(3) 0.0331(10) Uiso 0.463(8) 1 d D . P B -1
C33 C -0.0581(11) -0.1343(12) 0.2927(8) 0.048(4) Uiso 0.463(8) 1 d D . P B -1
H33C H -0.075372 -0.074670 0.325427 0.057 Uiso 0.463(8) 1 calc R U P B -1
H33D H -0.010385 -0.095604 0.253583 0.057 Uiso 0.463(8) 1 calc R U P B -1
C34 C 0.023(2) -0.192(2) 0.3416(15) 0.075(10) Uiso 0.463(8) 1 d D . P B -1
H34D H -0.011793 -0.212007 0.388537 0.112 Uiso 0.463(8) 1 calc R U P B -1
H34E H 0.106193 -0.139752 0.353789 0.112 Uiso 0.463(8) 1 calc R U P B -1
H34F H 0.027002 -0.261608 0.313450 0.112 Uiso 0.463(8) 1 calc R U P B -1
C35 C -0.2506(17) -0.2841(15) 0.3060(9) 0.061(5) Uiso 0.463(8) 1 d D . P B -1
H35C H -0.207196 -0.338272 0.325376 0.073 Uiso 0.463(8) 1 calc R U P B -1
H35D H -0.331374 -0.328384 0.278739 0.073 Uiso 0.463(8) 1 calc R U P B -1
C36 C -0.269(2) -0.2062(18) 0.3735(10) 0.071(5) Uiso 0.463(8) 1 d D . P B -1
H36D H -0.302937 -0.147085 0.353660 0.106 Uiso 0.463(8) 1 calc R U P B -1
H36E H -0.189287 -0.170160 0.404151 0.106 Uiso 0.463(8) 1 calc R U P B -1
H36F H -0.325008 -0.252500 0.405030 0.106 Uiso 0.463(8) 1 calc R U P B -1
C37 C -0.1459(13) -0.2894(11) 0.1954(7) 0.048(4) Uiso 0.463(8) 1 d D . P B -1
H37C H -0.097713 -0.334464 0.222307 0.057 Uiso 0.463(8) 1 calc R U P B -1
H37D H -0.092888 -0.241999 0.161875 0.057 Uiso 0.463(8) 1 calc R U P B -1
C38 C -0.2573(15) -0.3720(16) 0.1461(10) 0.058(4) Uiso 0.463(8) 1 d D . P B -1
H38D H -0.233063 -0.392474 0.097492 0.087 Uiso 0.463(8) 1 calc R U P B -1
H38E H -0.322587 -0.335209 0.137198 0.087 Uiso 0.463(8) 1 calc R U P B -1
H38F H -0.287064 -0.441015 0.172128 0.087 Uiso 0.463(8) 1 calc R U P B -1
C39 C -0.2551(14) -0.1462(14) 0.2134(9) 0.060(4) Uiso 0.463(8) 1 d D . P B -1
H39C H -0.271299 -0.091861 0.251003 0.072 Uiso 0.463(8) 1 calc R U P B -1
H39D H -0.335106 -0.201061 0.192946 0.072 Uiso 0.463(8) 1 calc R U P B -1
C40 C -0.2014(17) -0.0785(16) 0.1473(10) 0.059(4) Uiso 0.463(8) 1 d D . P B -1
H40D H -0.266314 -0.056095 0.117137 0.089 Uiso 0.463(8) 1 calc R U P B -1
H40E H -0.168478 -0.126754 0.115088 0.089 Uiso 0.463(8) 1 calc R U P B -1
H40F H -0.135545 -0.010229 0.168066 0.089 Uiso 0.463(8) 1 calc R U P B -1
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_
_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
C2 O1 H1 109.5 . . ?
B1 C1 H1A 117.6 . . ?
B1 C1 B2 62.4(3) . . ?
B1 C1 B5 63.2(3) . . ?
B2 C1 H1A 117.8 . . ?
B2 C1 B5 115.1(4) . . ?
B3 C1 H1A 117.7 . . ?
B3 C1 B1 114.6(4) . . ?
B3 C1 B2 62.6(3) . . ?
B3 C1 B5 115.2(4) . . ?
B4 C1 H1A 117.3 . . ?
B4 C1 B1 115.3(4) . . ?
B4 C1 B2 115.0(4) . . ?
B4 C1 B3 62.9(3) . . ?
B4 C1 B5 63.0(3) . . ?
B5 C1 H1A 117.2 . . ?
O1 C2 B11 113.3(4) . . ?
O2 C2 O1 120.2(4) . . ?
O2 C2 B11 126.4(4) . . ?
C4 C3 B7 120.2(4) . . ?
C8 C3 C4 116.7(4) . . ?
C8 C3 B7 122.7(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(5) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 Br1 120.4(4) . . ?
C5 C6 C7 121.7(5) . . ?
C7 C6 Br1 117.9(4) . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.3(5) . . ?
C8 C7 H7 120.8 . . ?
C3 C8 H8 118.9 . . ?
C7 C8 C3 122.2(5) . . ?
C7 C8 H8 118.9 . . ?
C10 C9 B8 122.2(4) . . ?
C14 C9 C10 115.6(5) . . ?
C14 C9 B8 122.2(5) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 123.0(5) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(5) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 Br2 119.4(4) . . ?
C13 C12 Br2 119.6(4) . . ?
C13 C12 C11 121.0(5) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(5) . . ?
C14 C13 H13 120.4 . . ?
C9 C14 H14 118.7 . . ?
C13 C14 C9 122.7(5) . . ?
C13 C14 H14 118.7 . . ?
C16 C15 B9 118.1(4) . . ?
C20 C15 C16 116.8(4) . . ?
C20 C15 B9 124.9(4) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.3(5) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 Br3 118.5(4) . . ?
C19 C18 Br3 120.6(4) . . ?
C19 C18 C17 120.9(4) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(5) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 121.5(5) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 B10 119.2(5) . . ?
C26 C21 C22 117.0(5) . . ?
C26 C21 B10 123.7(4) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(5) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 Br4 119.2(4) . . ?
C23 C24 C25 121.3(5) . . ?
C25 C24 Br4 119.5(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(5) . . ?
C26 C25 H25 120.5 . . ?
C21 C26 H26 119.0 . . ?
C25 C26 C21 122.1(5) . . ?
C25 C26 H26 119.0 . . ?
C28 C27 B6 123.7(4) . . ?
C32 C27 C28 115.5(5) . . ?
C32 C27 B6 120.7(5) . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.0(5) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.2(5) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 Br5 120.4(4) . . ?
C29 C30 C31 121.2(5) . . ?
C31 C30 Br5 118.4(4) . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.3(5) . . ?
C32 C31 H31 120.8 . . ?
C27 C32 H32 118.1 . . ?
C31 C32 C27 123.7(5) . . ?
C31 C32 H32 118.1 . . ?
C1 B1 H1B 124.7 . . ?
C1 B1 B2 58.9(3) . . ?
C1 B1 B5 58.5(3) . . ?
C1 B1 B6 105.3(4) . . ?
C1 B1 B7 105.5(4) . . ?
B2 B1 H1B 121.2 . . ?
B2 B1 B5 108.3(4) . . ?
B2 B1 B6 109.2(4) . . ?
B2 B1 B7 60.1(3) . . ?
B5 B1 H1B 121.2 . . ?
B5 B1 B6 60.3(3) . . ?
B5 B1 B7 109.4(4) . . ?
B6 B1 H1B 121.4 . . ?
B7 B1 H1B 121.4 . . ?
B7 B1 B6 61.4(3) . . ?
C1 B2 B1 58.7(3) . . ?
C1 B2 H2 124.7 . . ?
C1 B2 B3 58.5(3) . . ?
C1 B2 B7 105.7(4) . . ?
C1 B2 B8 105.1(4) . . ?
B1 B2 H2 121.1 . . ?
B1 B2 B3 108.0(4) . . ?
B1 B2 B7 60.6(3) . . ?
B1 B2 B8 109.3(4) . . ?
B3 B2 H2 121.5 . . ?
B3 B2 B7 109.1(4) . . ?
B3 B2 B8 60.0(3) . . ?
B7 B2 H2 121.2 . . ?
B7 B2 B8 61.2(3) . . ?
B8 B2 H2 121.6 . . ?
C1 B3 B2 58.9(3) . . ?
C1 B3 H3 124.6 . . ?
C1 B3 B4 58.4(3) . . ?
C1 B3 B8 106.1(4) . . ?
C1 B3 B9 105.2(4) . . ?
B2 B3 H3 120.9 . . ?
B2 B3 B4 108.2(4) . . ?
B2 B3 B8 60.9(3) . . ?
B2 B3 B9 109.4(4) . . ?
B4 B3 H3 121.5 . . ?
B4 B3 B8 109.3(4) . . ?
B4 B3 B9 60.0(3) . . ?
B8 B3 H3 121.0 . . ?
B9 B3 H3 121.7 . . ?
B9 B3 B8 61.2(3) . . ?
C1 B4 B3 58.7(3) . . ?
C1 B4 H4A 124.6 . . ?
C1 B4 B5 58.8(3) . . ?
C1 B4 B9 105.5(4) . . ?
C1 B4 B10 105.3(4) . . ?
B3 B4 H4A 121.3 . . ?
B3 B4 B5 108.2(4) . . ?
B3 B4 B9 60.2(3) . . ?
B3 B4 B10 108.9(4) . . ?
B5 B4 H4A 121.2 . . ?
B5 B4 B10 60.0(3) . . ?
B9 B4 H4A 121.4 . . ?
B9 B4 B5 109.2(4) . . ?
B9 B4 B10 61.2(3) . . ?
B10 B4 H4A 121.7 . . ?
C1 B5 B1 58.3(3) . . ?
C1 B5 B4 58.2(3) . . ?
C1 B5 H5A 125.1 . . ?
C1 B5 B6 105.0(4) . . ?
C1 B5 B10 104.9(4) . . ?
B1 B5 H5A 121.8 . . ?
B1 B5 B6 60.1(3) . . ?
B4 B5 B1 107.3(4) . . ?
B4 B5 H5A 121.7 . . ?
B4 B5 B6 108.9(4) . . ?
B4 B5 B10 60.2(3) . . ?
B6 B5 H5A 121.5 . . ?
B10 B5 B1 108.6(4) . . ?
B10 B5 H5A 121.6 . . ?
B10 B5 B6 61.1(3) . . ?
C27 B6 B1 117.0(4) . . ?
C27 B6 B5 119.7(4) . . ?
C27 B6 B7 120.9(4) . . ?
C27 B6 B10 126.2(4) . . ?
C27 B6 B11 128.1(4) . . ?
B1 B6 B5 59.6(3) . . ?
B1 B6 B7 59.1(3) . . ?
B1 B6 B10 106.5(4) . . ?
B1 B6 B11 106.2(4) . . ?
B5 B6 B7 107.0(4) . . ?
B5 B6 B10 59.0(3) . . ?
B5 B6 B11 106.1(4) . . ?
B10 B6 B7 107.7(4) . . ?
B11 B6 B7 60.1(3) . . ?
B11 B6 B10 59.6(3) . . ?
C3 B7 B1 116.7(4) . . ?
C3 B7 B2 116.7(4) . . ?
C3 B7 B6 123.6(4) . . ?
C3 B7 B8 124.0(4) . . ?
C3 B7 B11 130.2(4) . . ?
B1 B7 B6 59.5(3) . . ?
B1 B7 B8 107.2(4) . . ?
B1 B7 B11 105.9(4) . . ?
B2 B7 B1 59.3(3) . . ?
B2 B7 B6 107.1(4) . . ?
B2 B7 B8 60.0(3) . . ?
B2 B7 B11 106.4(4) . . ?
B8 B7 B6 107.7(4) . . ?
B11 B7 B6 59.2(3) . . ?
B11 B7 B8 59.7(3) . . ?
C9 B8 B2 123.3(4) . . ?
C9 B8 B3 118.2(4) . . ?
C9 B8 B7 126.8(4) . . ?
C9 B8 B9 118.6(4) . . ?
C9 B8 B11 125.4(4) . . ?
B2 B8 B7 58.8(3) . . ?
B2 B8 B9 106.4(4) . . ?
B2 B8 B11 105.8(4) . . ?
B3 B8 B2 59.1(3) . . ?
B3 B8 B7 106.5(4) . . ?
B3 B8 B9 59.2(3) . . ?
B3 B8 B11 106.1(4) . . ?
B9 B8 B7 108.0(4) . . ?
B11 B8 B7 60.0(3) . . ?
B11 B8 B9 59.9(3) . . ?
C15 B9 B3 118.1(4) . . ?
C15 B9 B4 116.8(4) . . ?
C15 B9 B8 124.0(4) . . ?
C15 B9 B10 122.4(4) . . ?
C15 B9 B11 128.6(4) . . ?
B3 B9 B8 59.6(3) . . ?
B3 B9 B10 107.4(4) . . ?
B3 B9 B11 106.6(4) . . ?
B4 B9 B3 59.8(3) . . ?
B4 B9 B8 107.9(4) . . ?
B4 B9 B10 59.7(3) . . ?
B4 B9 B11 106.7(4) . . ?
B10 B9 B8 108.4(4) . . ?
B11 B9 B8 60.0(3) . . ?
B11 B9 B10 59.6(3) . . ?
C21 B10 B4 119.5(4) . . ?
C21 B10 B5 123.5(4) . . ?
C21 B10 B6 125.5(4) . . ?
C21 B10 B9 118.5(4) . . ?
C21 B10 B11 123.3(4) . . ?
B4 B10 B6 107.5(4) . . ?
B4 B10 B9 59.1(3) . . ?
B4 B10 B11 106.6(4) . . ?
B5 B10 B4 59.8(3) . . ?
B5 B10 B6 59.9(3) . . ?
B5 B10 B9 107.3(4) . . ?
B5 B10 B11 107.0(4) . . ?
B9 B10 B6 108.1(4) . . ?
B11 B10 B6 59.7(3) . . ?
B11 B10 B9 60.1(3) . . ?
C2 B11 B6 117.8(4) . . ?
C2 B11 B7 120.4(4) . . ?
C2 B11 B8 123.6(4) . . ?
C2 B11 B9 123.8(4) . . ?
C2 B11 B10 120.0(4) . . ?
B6 B11 B7 60.7(3) . . ?
B6 B11 B8 109.4(4) . . ?
B6 B11 B9 109.1(4) . . ?
B8 B11 B7 60.3(3) . . ?
B9 B11 B7 108.4(4) . . ?
B9 B11 B8 60.1(3) . . ?
B10 B11 B6 60.7(3) . . ?
B10 B11 B7 109.2(4) . . ?
B10 B11 B8 108.9(4) . . ?
B10 B11 B9 60.2(3) . . ?
O1A C41A C42A 121.8 . . ?
O1A C41A C43A 121.8 . . ?
C43A C41A C42A 116.4 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C35A N1A C33A 110.6(8) . . ?
C37A N1A C33A 106.8(8) . . ?
C37A N1A C35A 112.1(7) . . ?
C39A N1A C33A 105.4(7) . . ?
C39A N1A C35A 107.7(7) . . ?
C39A N1A C37A 113.9(7) . . ?
N1A C33A H33A 108.8 . . ?
N1A C33A H33B 108.8 . . ?
N1A C33A C34A 113.6(11) . . ?
H33A C33A H33B 107.7 . . ?
C34A C33A H33A 108.8 . . ?
C34A C33A H33B 108.8 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
N1A C35A H35A 108.3 . . ?
N1A C35A H35B 108.3 . . ?
N1A C35A C36A 116.1(10) . . ?
H35A C35A H35B 107.4 . . ?
C36A C35A H35A 108.3 . . ?
C36A C35A H35B 108.3 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
N1A C37A H37A 109.5 . . ?
N1A C37A H37B 109.5 . . ?
N1A C37A C38A 110.7(10) . . ?
H37A C37A H37B 108.1 . . ?
C38A C37A H37A 109.5 . . ?
C38A C37A H37B 109.5 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
N1A C39A H39A 108.4 . . ?
N1A C39A H39B 108.4 . . ?
N1A C39A C40A 115.7(9) . . ?
H39A C39A H39B 107.4 . . ?
C40A C39A H39A 108.4 . . ?
C40A C39A H39B 108.4 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O3 C41 C42 121.8 . . ?
O3 C41 C43 121.8 . . ?
C43 C41 C42 116.3 . . ?
C41 C42 H42D 109.5 . . ?
C41 C42 H42E 109.5 . . ?
C41 C42 H42F 109.5 . . ?
H42D C42 H42E 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
C41 C43 H43D 109.5 . . ?
C41 C43 H43E 109.5 . . ?
C41 C43 H43F 109.5 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C33 N1 C37 106.3(8) . . ?
C33 N1 C39 112.8(9) . . ?
C35 N1 C33 112.9(10) . . ?
C35 N1 C37 107.2(9) . . ?
C35 N1 C39 109.0(10) . . ?
C39 N1 C37 108.5(9) . . ?
N1 C33 H33C 108.2 . . ?
N1 C33 H33D 108.2 . . ?
N1 C33 C34 116.4(14) . . ?
H33C C33 H33D 107.4 . . ?
C34 C33 H33C 108.2 . . ?
C34 C33 H33D 108.2 . . ?
C33 C34 H34D 109.5 . . ?
C33 C34 H34E 109.5 . . ?
C33 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
N1 C35 H35C 110.0 . . ?
N1 C35 H35D 110.0 . . ?
N1 C35 C36 108.6(13) . . ?
H35C C35 H35D 108.3 . . ?
C36 C35 H35C 110.0 . . ?
C36 C35 H35D 110.0 . . ?
C35 C36 H36D 109.5 . . ?
C35 C36 H36E 109.5 . . ?
C35 C36 H36F 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
N1 C37 H37C 108.6 . . ?
N1 C37 H37D 108.6 . . ?
N1 C37 C38 114.8(11) . . ?
H37C C37 H37D 107.6 . . ?
C38 C37 H37C 108.6 . . ?
C38 C37 H37D 108.6 . . ?
C37 C38 H38D 109.5 . . ?
C37 C38 H38E 109.5 . . ?
C37 C38 H38F 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
N1 C39 H39C 108.2 . . ?
N1 C39 H39D 108.2 . . ?
N1 C39 C40 116.4(12) . . ?
H39C C39 H39D 107.3 . . ?
C40 C39 H39C 108.2 . . ?
C40 C39 H39D 108.2 . . ?
C39 C40 H40D 109.5 . . ?
C39 C40 H40E 109.5 . . ?
C39 C40 H40F 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 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 C6 1.911(5) . ?
Br2 C12 1.901(5) . ?
Br3 C18 1.904(5) . ?
Br4 C24 1.910(5) . ?
Br5 C30 1.917(5) . ?
O1 H1 0.8400 . ?
O1 C2 1.356(6) . ?
O2 C2 1.211(6) . ?
C1 H1A 1.1200 . ?
C1 B1 1.702(7) . ?
C1 B2 1.706(7) . ?
C1 B3 1.698(7) . ?
C1 B4 1.694(7) . ?
C1 B5 1.706(8) . ?
C2 B11 1.614(7) . ?
C3 C4 1.400(7) . ?
C3 C8 1.397(7) . ?
C3 B7 1.591(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(8) . ?
C6 C7 1.384(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.409(7) . ?
C9 C14 1.400(7) . ?
C9 B8 1.584(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(8) . ?
C12 C13 1.382(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(7) . ?
C15 C20 1.377(7) . ?
C15 B9 1.598(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(7) . ?
C18 C19 1.365(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(7) . ?
C21 C26 1.396(7) . ?
C21 B10 1.606(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(8) . ?
C24 C25 1.390(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(7) . ?
C27 C32 1.396(7) . ?
C27 B6 1.577(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.406(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(7) . ?
C30 C31 1.379(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(7) . ?
C32 H32 0.9500 . ?
B1 H1B 1.1200 . ?
B1 B2 1.766(8) . ?
B1 B5 1.787(8) . ?
B1 B6 1.797(8) . ?
B1 B7 1.789(8) . ?
B2 H2 1.1200 . ?
B2 B3 1.770(7) . ?
B2 B7 1.780(8) . ?
B2 B8 1.801(7) . ?
B3 H3 1.1200 . ?
B3 B4 1.770(8) . ?
B3 B8 1.786(8) . ?
B3 B9 1.778(8) . ?
B4 H4A 1.1200 . ?
B4 B5 1.777(8) . ?
B4 B9 1.774(8) . ?
B4 B10 1.785(8) . ?
B5 H5A 1.1200 . ?
B5 B6 1.800(8) . ?
B5 B10 1.782(7) . ?
B6 B7 1.831(8) . ?
B6 B10 1.822(7) . ?
B6 B11 1.803(7) . ?
B7 B8 1.824(8) . ?
B7 B11 1.819(7) . ?
B8 B9 1.814(8) . ?
B8 B11 1.812(8) . ?
B9 B10 1.812(8) . ?
B9 B11 1.810(7) . ?
B10 B11 1.801(7) . ?
O1A C41A 1.2083 . ?
C41A C42A 1.5086 . ?
C41A C43A 1.5084 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
N1A C33A 1.524(11) . ?
N1A C35A 1.495(10) . ?
N1A C37A 1.491(10) . ?
N1A C39A 1.491(10) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.547(13) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.534(13) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.555(13) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.507(12) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
O3 C41 1.2078 . ?
C41 C42 1.5090 . ?
C41 C43 1.5086 . ?
C42 H42D 0.9800 . ?
C42 H42E 0.9800 . ?
C42 H42F 0.9800 . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
N1 C33 1.495(11) . ?
N1 C35 1.487(17) . ?
N1 C37 1.527(11) . ?
N1 C39 1.498(12) . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34 1.546(15) . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36 1.567(14) . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C38 1.538(14) . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 C40 1.558(14) . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 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
_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 C6 C7 C8 -177.2(4) . . . . ?
Br2 C12 C13 C14 -179.2(4) . . . . ?
Br3 C18 C19 C20 -178.1(4) . . . . ?
Br4 C24 C25 C26 179.9(4) . . . . ?
Br5 C30 C31 C32 178.1(4) . . . . ?
O1 C2 B11 B6 -86.9(5) . . . . ?
O1 C2 B11 B7 -16.3(6) . . . . ?
O1 C2 B11 B8 56.3(6) . . . . ?
O1 C2 B11 B9 130.3(5) . . . . ?
O1 C2 B11 B10 -157.3(4) . . . . ?
O2 C2 B11 B6 90.0(6) . . . . ?
O2 C2 B11 B7 160.6(5) . . . . ?
O2 C2 B11 B8 -126.8(5) . . . . ?
O2 C2 B11 B9 -52.8(7) . . . . ?
O2 C2 B11 B10 19.5(7) . . . . ?
C1 B1 B2 B3 -32.7(4) . . . . ?
C1 B1 B2 B7 -134.9(4) . . . . ?
C1 B1 B2 B8 -96.4(4) . . . . ?
C1 B1 B5 B4 32.7(3) . . . . ?
C1 B1 B5 B6 135.0(4) . . . . ?
C1 B1 B5 B10 96.3(4) . . . . ?
C1 B1 B6 C27 -149.0(4) . . . . ?
C1 B1 B6 B5 -38.7(3) . . . . ?
C1 B1 B6 B7 99.5(4) . . . . ?
C1 B1 B6 B10 -1.6(5) . . . . ?
C1 B1 B6 B11 60.8(4) . . . . ?
C1 B1 B7 C3 145.7(4) . . . . ?
C1 B1 B7 B2 39.0(4) . . . . ?
C1 B1 B7 B6 -99.3(4) . . . . ?
C1 B1 B7 B8 1.5(5) . . . . ?
C1 B1 B7 B11 -61.0(5) . . . . ?
C1 B2 B3 B4 -32.6(4) . . . . ?
C1 B2 B3 B8 -135.0(4) . . . . ?
C1 B2 B3 B9 -96.4(4) . . . . ?
C1 B2 B7 C3 -145.5(4) . . . . ?
C1 B2 B7 B1 -38.9(3) . . . . ?
C1 B2 B7 B6 -2.0(4) . . . . ?
C1 B2 B7 B8 98.9(4) . . . . ?
C1 B2 B7 B11 60.1(4) . . . . ?
C1 B2 B8 C9 144.0(4) . . . . ?
C1 B2 B8 B3 38.6(4) . . . . ?
C1 B2 B8 B7 -99.9(4) . . . . ?
C1 B2 B8 B9 1.6(5) . . . . ?
C1 B2 B8 B11 -61.0(4) . . . . ?
C1 B3 B4 B5 -33.0(4) . . . . ?
C1 B3 B4 B9 -135.1(4) . . . . ?
C1 B3 B4 B10 -96.7(4) . . . . ?
C1 B3 B8 C9 -153.0(4) . . . . ?
C1 B3 B8 B2 -39.0(4) . . . . ?
C1 B3 B8 B7 -2.8(5) . . . . ?
C1 B3 B8 B9 98.7(4) . . . . ?
C1 B3 B8 B11 60.1(4) . . . . ?
C1 B3 B9 C15 144.7(4) . . . . ?
C1 B3 B9 B4 38.5(3) . . . . ?
C1 B3 B9 B8 -100.3(4) . . . . ?
C1 B3 B9 B10 1.1(5) . . . . ?
C1 B3 B9 B11 -61.5(5) . . . . ?
C1 B4 B5 B1 -32.8(3) . . . . ?
C1 B4 B5 B6 -96.3(4) . . . . ?
C1 B4 B5 B10 -134.8(4) . . . . ?
C1 B4 B9 C15 -147.2(4) . . . . ?
C1 B4 B9 B3 -38.7(4) . . . . ?
C1 B4 B9 B8 -2.1(5) . . . . ?
C1 B4 B9 B10 99.2(4) . . . . ?
C1 B4 B9 B11 61.1(5) . . . . ?
C1 B4 B10 C21 152.9(4) . . . . ?
C1 B4 B10 B5 39.0(4) . . . . ?
C1 B4 B10 B6 1.5(5) . . . . ?
C1 B4 B10 B9 -99.5(4) . . . . ?
C1 B4 B10 B11 -61.3(4) . . . . ?
C1 B5 B6 C27 144.2(4) . . . . ?
C1 B5 B6 B1 38.5(3) . . . . ?
C1 B5 B6 B7 1.9(4) . . . . ?
C1 B5 B6 B10 -99.0(4) . . . . ?
C1 B5 B6 B11 -61.1(4) . . . . ?
C1 B5 B10 C21 -145.9(4) . . . . ?
C1 B5 B10 B4 -38.6(3) . . . . ?
C1 B5 B10 B6 99.2(4) . . . . ?
C1 B5 B10 B9 -2.1(5) . . . . ?
C1 B5 B10 B11 61.1(4) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C3 B7 B8 C9 6.7(7) . . . . ?
C3 B7 B8 B2 -103.7(5) . . . . ?
C3 B7 B8 B3 -140.1(4) . . . . ?
C3 B7 B8 B9 157.6(4) . . . . ?
C3 B7 B8 B11 120.5(5) . . . . ?
C3 B7 B11 C2 3.1(8) . . . . ?
C3 B7 B11 B6 109.9(6) . . . . ?
C3 B7 B11 B8 -110.7(6) . . . . ?
C3 B7 B11 B9 -148.1(5) . . . . ?
C3 B7 B11 B10 147.9(5) . . . . ?
C4 C3 C8 C7 -2.7(8) . . . . ?
C4 C3 B7 B1 28.1(7) . . . . ?
C4 C3 B7 B2 95.3(6) . . . . ?
C4 C3 B7 B6 -41.6(7) . . . . ?
C4 C3 B7 B8 165.7(5) . . . . ?
C4 C3 B7 B11 -117.5(6) . . . . ?
C4 C5 C6 Br1 176.2(5) . . . . ?
C4 C5 C6 C7 -2.2(10) . . . . ?
C5 C6 C7 C8 1.3(9) . . . . ?
C6 C7 C8 C3 1.3(9) . . . . ?
C8 C3 C4 C5 1.7(8) . . . . ?
C8 C3 B7 B1 -144.9(5) . . . . ?
C8 C3 B7 B2 -77.6(6) . . . . ?
C8 C3 B7 B6 145.5(5) . . . . ?
C8 C3 B7 B8 -7.3(7) . . . . ?
C8 C3 B7 B11 69.6(7) . . . . ?
C9 C10 C11 C12 1.5(9) . . . . ?
C9 B8 B9 C15 -2.2(7) . . . . ?
C9 B8 B9 B3 -107.5(5) . . . . ?
C9 B8 B9 B4 -144.2(4) . . . . ?
C9 B8 B9 B10 152.7(4) . . . . ?
C9 B8 B9 B11 116.5(5) . . . . ?
C9 B8 B11 C2 7.3(7) . . . . ?
C9 B8 B11 B6 153.1(4) . . . . ?
C9 B8 B11 B7 116.1(5) . . . . ?
C9 B8 B11 B9 -105.5(5) . . . . ?
C9 B8 B11 B10 -142.2(4) . . . . ?
C10 C9 C14 C13 0.8(8) . . . . ?
C10 C9 B8 B2 -11.4(7) . . . . ?
C10 C9 B8 B3 58.4(6) . . . . ?
C10 C9 B8 B7 -85.0(6) . . . . ?
C10 C9 B8 B9 126.7(5) . . . . ?
C10 C9 B8 B11 -161.5(4) . . . . ?
C10 C11 C12 Br2 179.2(4) . . . . ?
C10 C11 C12 C13 -2.3(9) . . . . ?
C11 C12 C13 C14 2.4(8) . . . . ?
C12 C13 C14 C9 -1.6(8) . . . . ?
C14 C9 C10 C11 -0.8(8) . . . . ?
C14 C9 B8 B2 171.7(4) . . . . ?
C14 C9 B8 B3 -118.5(5) . . . . ?
C14 C9 B8 B7 98.1(6) . . . . ?
C14 C9 B8 B9 -50.2(6) . . . . ?
C14 C9 B8 B11 21.6(7) . . . . ?
C15 C16 C17 C18 1.5(9) . . . . ?
C15 B9 B10 C21 4.8(7) . . . . ?
C15 B9 B10 B4 -104.3(5) . . . . ?
C15 B9 B10 B5 -141.0(4) . . . . ?
C15 B9 B10 B6 155.8(4) . . . . ?
C15 B9 B10 B11 119.0(5) . . . . ?
C15 B9 B11 C2 -1.1(8) . . . . ?
C15 B9 B11 B6 -146.6(5) . . . . ?
C15 B9 B11 B7 148.9(5) . . . . ?
C15 B9 B11 B8 111.4(6) . . . . ?
C15 B9 B11 B10 -109.1(6) . . . . ?
C16 C15 C20 C19 0.5(8) . . . . ?
C16 C15 B9 B3 -21.7(7) . . . . ?
C16 C15 B9 B4 46.6(7) . . . . ?
C16 C15 B9 B8 -92.3(6) . . . . ?
C16 C15 B9 B10 116.2(5) . . . . ?
C16 C15 B9 B11 -168.8(5) . . . . ?
C16 C17 C18 Br3 177.6(4) . . . . ?
C16 C17 C18 C19 -1.6(9) . . . . ?
C17 C18 C19 C20 1.1(9) . . . . ?
C18 C19 C20 C15 -0.6(9) . . . . ?
C20 C15 C16 C17 -1.0(8) . . . . ?
C20 C15 B9 B3 164.0(5) . . . . ?
C20 C15 B9 B4 -127.7(6) . . . . ?
C20 C15 B9 B8 93.4(7) . . . . ?
C20 C15 B9 B10 -58.1(7) . . . . ?
C20 C15 B9 B11 16.9(8) . . . . ?
C21 C22 C23 C24 0.7(8) . . . . ?
C21 B10 B11 C2 -7.9(7) . . . . ?
C21 B10 B11 B6 -114.9(5) . . . . ?
C21 B10 B11 B7 -152.9(4) . . . . ?
C21 B10 B11 B8 142.9(4) . . . . ?
C21 B10 B11 B9 106.3(5) . . . . ?
C22 C21 C26 C25 1.8(7) . . . . ?
C22 C21 B10 B4 21.4(6) . . . . ?
C22 C21 B10 B5 92.8(6) . . . . ?
C22 C21 B10 B6 167.3(4) . . . . ?
C22 C21 B10 B9 -47.2(6) . . . . ?
C22 C21 B10 B11 -118.5(5) . . . . ?
C22 C23 C24 Br4 179.9(4) . . . . ?
C22 C23 C24 C25 0.7(8) . . . . ?
C23 C24 C25 C26 -0.8(8) . . . . ?
C24 C25 C26 C21 -0.5(8) . . . . ?
C26 C21 C22 C23 -1.9(7) . . . . ?
C26 C21 B10 B4 -162.0(4) . . . . ?
C26 C21 B10 B5 -90.6(6) . . . . ?
C26 C21 B10 B6 -16.1(7) . . . . ?
C26 C21 B10 B9 129.3(5) . . . . ?
C26 C21 B10 B11 58.1(6) . . . . ?
C27 C28 C29 C30 -0.4(9) . . . . ?
C27 B6 B7 C3 -1.4(7) . . . . ?
C27 B6 B7 B1 -104.9(5) . . . . ?
C27 B6 B7 B2 -141.7(4) . . . . ?
C27 B6 B7 B8 155.1(4) . . . . ?
C27 B6 B7 B11 119.0(5) . . . . ?
C27 B6 B10 C21 -5.7(7) . . . . ?
C27 B6 B10 B4 143.5(5) . . . . ?
C27 B6 B10 B5 106.0(5) . . . . ?
C27 B6 B10 B9 -154.1(4) . . . . ?
C27 B6 B10 B11 -117.1(5) . . . . ?
C27 B6 B11 C2 3.6(7) . . . . ?
C27 B6 B11 B7 -107.5(5) . . . . ?
C27 B6 B11 B8 -144.4(5) . . . . ?
C27 B6 B11 B9 151.5(4) . . . . ?
C27 B6 B11 B10 114.3(5) . . . . ?
C28 C27 C32 C31 0.7(8) . . . . ?
C28 C27 B6 B1 -124.3(5) . . . . ?
C28 C27 B6 B5 167.0(4) . . . . ?
C28 C27 B6 B7 -55.8(7) . . . . ?
C28 C27 B6 B10 95.6(6) . . . . ?
C28 C27 B6 B11 18.5(7) . . . . ?
C28 C29 C30 Br5 -177.2(4) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C29 C30 C31 C32 1.1(8) . . . . ?
C30 C31 C32 C27 -1.4(8) . . . . ?
C32 C27 C28 C29 0.1(8) . . . . ?
C32 C27 B6 B1 52.1(6) . . . . ?
C32 C27 B6 B5 -16.6(7) . . . . ?
C32 C27 B6 B7 120.6(5) . . . . ?
C32 C27 B6 B10 -88.0(6) . . . . ?
C32 C27 B6 B11 -165.1(5) . . . . ?
B1 C1 B2 B3 143.0(4) . . . . ?
B1 C1 B2 B7 39.8(3) . . . . ?
B1 C1 B2 B8 103.6(4) . . . . ?
B1 C1 B3 B2 -35.9(4) . . . . ?
B1 C1 B3 B4 107.1(5) . . . . ?
B1 C1 B3 B8 4.0(5) . . . . ?
B1 C1 B3 B9 67.9(5) . . . . ?
B1 C1 B4 B3 -105.9(4) . . . . ?
B1 C1 B4 B5 36.9(4) . . . . ?
B1 C1 B4 B9 -66.5(5) . . . . ?
B1 C1 B4 B10 -2.7(5) . . . . ?
B1 C1 B5 B4 -142.6(4) . . . . ?
B1 C1 B5 B6 -39.4(3) . . . . ?
B1 C1 B5 B10 -103.0(4) . . . . ?
B1 B2 B3 C1 32.8(4) . . . . ?
B1 B2 B3 B4 0.2(5) . . . . ?
B1 B2 B3 B8 -102.3(4) . . . . ?
B1 B2 B3 B9 -63.6(5) . . . . ?
B1 B2 B7 C3 -106.6(4) . . . . ?
B1 B2 B7 B6 36.9(3) . . . . ?
B1 B2 B7 B8 137.8(4) . . . . ?
B1 B2 B7 B11 99.0(4) . . . . ?
B1 B2 B8 C9 -154.4(4) . . . . ?
B1 B2 B8 B3 100.2(4) . . . . ?
B1 B2 B8 B7 -38.3(3) . . . . ?
B1 B2 B8 B9 63.2(4) . . . . ?
B1 B2 B8 B11 0.6(5) . . . . ?
B1 B5 B6 C27 105.7(5) . . . . ?
B1 B5 B6 B7 -36.7(3) . . . . ?
B1 B5 B6 B10 -137.5(4) . . . . ?
B1 B5 B6 B11 -99.7(4) . . . . ?
B1 B5 B10 C21 153.1(4) . . . . ?
B1 B5 B10 B4 -99.6(4) . . . . ?
B1 B5 B10 B6 38.2(4) . . . . ?
B1 B5 B10 B9 -63.2(5) . . . . ?
B1 B5 B10 B11 0.1(5) . . . . ?
B1 B6 B7 C3 103.5(5) . . . . ?
B1 B6 B7 B2 -36.8(3) . . . . ?
B1 B6 B7 B8 -99.9(4) . . . . ?
B1 B6 B7 B11 -136.1(4) . . . . ?
B1 B6 B10 C21 -149.2(4) . . . . ?
B1 B6 B10 B4 0.1(5) . . . . ?
B1 B6 B10 B5 -37.4(4) . . . . ?
B1 B6 B10 B9 62.5(4) . . . . ?
B1 B6 B10 B11 99.5(4) . . . . ?
B1 B6 B11 C2 149.5(4) . . . . ?
B1 B6 B11 B7 38.3(3) . . . . ?
B1 B6 B11 B8 1.5(5) . . . . ?
B1 B6 B11 B9 -62.6(4) . . . . ?
B1 B6 B11 B10 -99.9(4) . . . . ?
B1 B7 B8 C9 147.6(5) . . . . ?
B1 B7 B8 B2 37.2(4) . . . . ?
B1 B7 B8 B3 0.8(5) . . . . ?
B1 B7 B8 B9 -61.5(5) . . . . ?
B1 B7 B8 B11 -98.6(4) . . . . ?
B1 B7 B11 C2 -145.3(4) . . . . ?
B1 B7 B11 B6 -38.4(4) . . . . ?
B1 B7 B11 B8 101.0(4) . . . . ?
B1 B7 B11 B9 63.6(5) . . . . ?
B1 B7 B11 B10 -0.4(5) . . . . ?
B2 C1 B1 B5 -143.1(4) . . . . ?
B2 C1 B1 B6 -103.5(4) . . . . ?
B2 C1 B1 B7 -39.5(4) . . . . ?
B2 C1 B3 B4 143.1(4) . . . . ?
B2 C1 B3 B8 40.0(4) . . . . ?
B2 C1 B3 B9 103.8(4) . . . . ?
B2 C1 B4 B3 -36.1(4) . . . . ?
B2 C1 B4 B5 106.7(4) . . . . ?
B2 C1 B4 B9 3.4(5) . . . . ?
B2 C1 B4 B10 67.1(5) . . . . ?
B2 C1 B5 B1 36.0(4) . . . . ?
B2 C1 B5 B4 -106.6(4) . . . . ?
B2 C1 B5 B6 -3.4(5) . . . . ?
B2 C1 B5 B10 -67.0(5) . . . . ?
B2 B1 B5 C1 -32.8(3) . . . . ?
B2 B1 B5 B4 -0.1(5) . . . . ?
B2 B1 B5 B6 102.2(4) . . . . ?
B2 B1 B5 B10 63.5(5) . . . . ?
B2 B1 B6 C27 149.2(4) . . . . ?
B2 B1 B6 B5 -100.6(4) . . . . ?
B2 B1 B6 B7 37.7(3) . . . . ?
B2 B1 B6 B10 -63.4(4) . . . . ?
B2 B1 B6 B11 -1.1(5) . . . . ?
B2 B1 B7 C3 106.7(5) . . . . ?
B2 B1 B7 B6 -138.3(4) . . . . ?
B2 B1 B7 B8 -37.5(3) . . . . ?
B2 B1 B7 B11 -100.0(4) . . . . ?
B2 B3 B4 C1 32.8(4) . . . . ?
B2 B3 B4 B5 -0.2(5) . . . . ?
B2 B3 B4 B9 -102.3(4) . . . . ?
B2 B3 B4 B10 -63.9(4) . . . . ?
B2 B3 B8 C9 -113.9(5) . . . . ?
B2 B3 B8 B7 36.3(4) . . . . ?
B2 B3 B8 B9 137.8(4) . . . . ?
B2 B3 B8 B11 99.1(4) . . . . ?
B2 B3 B9 C15 -153.4(4) . . . . ?
B2 B3 B9 B4 100.3(4) . . . . ?
B2 B3 B9 B8 -38.5(4) . . . . ?
B2 B3 B9 B10 63.0(5) . . . . ?
B2 B3 B9 B11 0.3(5) . . . . ?
B2 B7 B8 C9 110.4(5) . . . . ?
B2 B7 B8 B3 -36.4(4) . . . . ?
B2 B7 B8 B9 -98.7(4) . . . . ?
B2 B7 B8 B11 -135.8(4) . . . . ?
B2 B7 B11 C2 152.8(4) . . . . ?
B2 B7 B11 B6 -100.4(4) . . . . ?
B2 B7 B11 B8 39.0(3) . . . . ?
B2 B7 B11 B9 1.6(5) . . . . ?
B2 B7 B11 B10 -62.4(5) . . . . ?
B2 B8 B9 C15 142.3(4) . . . . ?
B2 B8 B9 B3 37.0(4) . . . . ?
B2 B8 B9 B4 0.3(5) . . . . ?
B2 B8 B9 B10 -62.9(4) . . . . ?
B2 B8 B9 B11 -99.1(4) . . . . ?
B2 B8 B11 C2 -147.0(4) . . . . ?
B2 B8 B11 B6 -1.3(5) . . . . ?
B2 B8 B11 B7 -38.3(3) . . . . ?
B2 B8 B11 B9 100.1(4) . . . . ?
B2 B8 B11 B10 63.5(4) . . . . ?
B3 C1 B1 B2 36.0(4) . . . . ?
B3 C1 B1 B5 -107.0(4) . . . . ?
B3 C1 B1 B6 -67.5(5) . . . . ?
B3 C1 B1 B7 -3.5(5) . . . . ?
B3 C1 B2 B1 -143.0(4) . . . . ?
B3 C1 B2 B7 -103.1(4) . . . . ?
B3 C1 B2 B8 -39.3(4) . . . . ?
B3 C1 B4 B5 142.8(4) . . . . ?
B3 C1 B4 B9 39.4(4) . . . . ?
B3 C1 B4 B10 103.2(4) . . . . ?
B3 C1 B5 B1 106.1(4) . . . . ?
B3 C1 B5 B4 -36.5(4) . . . . ?
B3 C1 B5 B6 66.7(5) . . . . ?
B3 C1 B5 B10 3.1(5) . . . . ?
B3 B2 B7 C3 153.0(4) . . . . ?
B3 B2 B7 B1 -100.4(4) . . . . ?
B3 B2 B7 B6 -63.5(5) . . . . ?
B3 B2 B7 B8 37.4(4) . . . . ?
B3 B2 B7 B11 -1.4(5) . . . . ?
B3 B2 B8 C9 105.4(5) . . . . ?
B3 B2 B8 B7 -138.5(4) . . . . ?
B3 B2 B8 B9 -37.0(4) . . . . ?
B3 B2 B8 B11 -99.6(4) . . . . ?
B3 B4 B5 C1 32.9(4) . . . . ?
B3 B4 B5 B1 0.2(5) . . . . ?
B3 B4 B5 B6 -63.4(5) . . . . ?
B3 B4 B5 B10 -101.8(4) . . . . ?
B3 B4 B9 C15 -108.5(5) . . . . ?
B3 B4 B9 B8 36.6(4) . . . . ?
B3 B4 B9 B10 137.9(4) . . . . ?
B3 B4 B9 B11 99.8(4) . . . . ?
B3 B4 B10 C21 -145.5(4) . . . . ?
B3 B4 B10 B5 100.6(4) . . . . ?
B3 B4 B10 B6 63.0(4) . . . . ?
B3 B4 B10 B9 -38.0(3) . . . . ?
B3 B4 B10 B11 0.3(5) . . . . ?
B3 B8 B9 C15 105.3(5) . . . . ?
B3 B8 B9 B4 -36.7(4) . . . . ?
B3 B8 B9 B10 -99.8(4) . . . . ?
B3 B8 B9 B11 -136.1(4) . . . . ?
B3 B8 B11 C2 151.2(4) . . . . ?
B3 B8 B11 B6 -63.0(4) . . . . ?
B3 B8 B11 B7 -100.1(4) . . . . ?
B3 B8 B11 B9 38.3(3) . . . . ?
B3 B8 B11 B10 1.7(5) . . . . ?
B3 B9 B10 C21 146.5(4) . . . . ?
B3 B9 B10 B4 37.4(3) . . . . ?
B3 B9 B10 B5 0.6(5) . . . . ?
B3 B9 B10 B6 -62.6(4) . . . . ?
B3 B9 B10 B11 -99.4(4) . . . . ?
B3 B9 B11 C2 -151.1(4) . . . . ?
B3 B9 B11 B6 63.3(5) . . . . ?
B3 B9 B11 B7 -1.2(5) . . . . ?
B3 B9 B11 B8 -38.6(4) . . . . ?
B3 B9 B11 B10 100.8(4) . . . . ?
B4 C1 B1 B2 106.3(4) . . . . ?
B4 C1 B1 B5 -36.8(4) . . . . ?
B4 C1 B1 B6 2.8(5) . . . . ?
B4 C1 B1 B7 66.7(5) . . . . ?
B4 C1 B2 B1 -106.8(5) . . . . ?
B4 C1 B2 B3 36.2(4) . . . . ?
B4 C1 B2 B7 -66.9(5) . . . . ?
B4 C1 B2 B8 -3.2(5) . . . . ?
B4 C1 B3 B2 -143.1(4) . . . . ?
B4 C1 B3 B8 -103.1(4) . . . . ?
B4 C1 B3 B9 -39.3(4) . . . . ?
B4 C1 B5 B1 142.6(4) . . . . ?
B4 C1 B5 B6 103.1(4) . . . . ?
B4 C1 B5 B10 39.6(3) . . . . ?
B4 B3 B8 C9 145.4(4) . . . . ?
B4 B3 B8 B2 -100.6(4) . . . . ?
B4 B3 B8 B7 -64.4(4) . . . . ?
B4 B3 B8 B9 37.2(4) . . . . ?
B4 B3 B8 B11 -1.5(5) . . . . ?
B4 B3 B9 C15 106.2(5) . . . . ?
B4 B3 B9 B8 -138.9(4) . . . . ?
B4 B3 B9 B10 -37.4(3) . . . . ?
B4 B3 B9 B11 -100.0(4) . . . . ?
B4 B5 B6 C27 -154.8(4) . . . . ?
B4 B5 B6 B1 99.5(4) . . . . ?
B4 B5 B6 B7 62.8(4) . . . . ?
B4 B5 B6 B10 -38.0(4) . . . . ?
B4 B5 B6 B11 -0.1(5) . . . . ?
B4 B5 B10 C21 -107.3(5) . . . . ?
B4 B5 B10 B6 137.8(4) . . . . ?
B4 B5 B10 B9 36.5(3) . . . . ?
B4 B5 B10 B11 99.7(4) . . . . ?
B4 B9 B10 C21 109.1(5) . . . . ?
B4 B9 B10 B5 -36.8(3) . . . . ?
B4 B9 B10 B6 -100.0(4) . . . . ?
B4 B9 B10 B11 -136.8(4) . . . . ?
B4 B9 B11 C2 146.2(4) . . . . ?
B4 B9 B11 B6 0.6(5) . . . . ?
B4 B9 B11 B7 -63.9(5) . . . . ?
B4 B9 B11 B8 -101.3(4) . . . . ?
B4 B9 B11 B10 38.1(4) . . . . ?
B4 B10 B11 C2 -152.0(4) . . . . ?
B4 B10 B11 B6 100.9(4) . . . . ?
B4 B10 B11 B7 63.0(4) . . . . ?
B4 B10 B11 B8 -1.2(5) . . . . ?
B4 B10 B11 B9 -37.8(3) . . . . ?
B5 C1 B1 B2 143.1(4) . . . . ?
B5 C1 B1 B6 39.6(3) . . . . ?
B5 C1 B1 B7 103.5(4) . . . . ?
B5 C1 B2 B1 -36.3(4) . . . . ?
B5 C1 B2 B3 106.6(4) . . . . ?
B5 C1 B2 B7 3.5(5) . . . . ?
B5 C1 B2 B8 67.3(5) . . . . ?
B5 C1 B3 B2 -106.5(4) . . . . ?
B5 C1 B3 B4 36.5(4) . . . . ?
B5 C1 B3 B8 -66.6(5) . . . . ?
B5 C1 B3 B9 -2.7(5) . . . . ?
B5 C1 B4 B3 -142.8(4) . . . . ?
B5 C1 B4 B9 -103.4(4) . . . . ?
B5 C1 B4 B10 -39.6(4) . . . . ?
B5 B1 B2 C1 32.6(3) . . . . ?
B5 B1 B2 B3 0.0(5) . . . . ?
B5 B1 B2 B7 -102.3(4) . . . . ?
B5 B1 B2 B8 -63.7(5) . . . . ?
B5 B1 B6 C27 -110.3(5) . . . . ?
B5 B1 B6 B7 138.2(4) . . . . ?
B5 B1 B6 B10 37.1(3) . . . . ?
B5 B1 B6 B11 99.5(4) . . . . ?
B5 B1 B7 C3 -152.9(4) . . . . ?
B5 B1 B7 B2 100.4(4) . . . . ?
B5 B1 B7 B6 -37.8(4) . . . . ?
B5 B1 B7 B8 63.0(5) . . . . ?
B5 B1 B7 B11 0.5(5) . . . . ?
B5 B4 B9 C15 151.0(4) . . . . ?
B5 B4 B9 B3 -100.5(4) . . . . ?
B5 B4 B9 B8 -63.9(5) . . . . ?
B5 B4 B9 B10 37.4(4) . . . . ?
B5 B4 B9 B11 -0.7(5) . . . . ?
B5 B4 B10 C21 113.9(5) . . . . ?
B5 B4 B10 B6 -37.5(4) . . . . ?
B5 B4 B10 B9 -138.6(4) . . . . ?
B5 B4 B10 B11 -100.3(4) . . . . ?
B5 B6 B7 C3 140.4(4) . . . . ?
B5 B6 B7 B1 36.9(3) . . . . ?
B5 B6 B7 B2 0.1(4) . . . . ?
B5 B6 B7 B8 -63.0(4) . . . . ?
B5 B6 B7 B11 -99.2(4) . . . . ?
B5 B6 B10 C21 -111.8(5) . . . . ?
B5 B6 B10 B4 37.5(4) . . . . ?
B5 B6 B10 B9 99.9(4) . . . . ?
B5 B6 B10 B11 136.9(4) . . . . ?
B5 B6 B11 C2 -148.2(4) . . . . ?
B5 B6 B11 B7 100.6(4) . . . . ?
B5 B6 B11 B8 63.8(4) . . . . ?
B5 B6 B11 B9 -0.3(5) . . . . ?
B5 B6 B11 B10 -37.6(4) . . . . ?
B5 B10 B11 C2 145.2(4) . . . . ?
B5 B10 B11 B6 38.2(4) . . . . ?
B5 B10 B11 B7 0.2(5) . . . . ?
B5 B10 B11 B8 -64.0(4) . . . . ?
B5 B10 B11 B9 -100.6(4) . . . . ?
B6 C27 C28 C29 176.7(5) . . . . ?
B6 C27 C32 C31 -175.9(5) . . . . ?
B6 B1 B2 C1 96.7(4) . . . . ?
B6 B1 B2 B3 64.0(5) . . . . ?
B6 B1 B2 B7 -38.2(3) . . . . ?
B6 B1 B2 B8 0.3(5) . . . . ?
B6 B1 B5 C1 -135.0(4) . . . . ?
B6 B1 B5 B4 -102.2(4) . . . . ?
B6 B1 B5 B10 -38.6(4) . . . . ?
B6 B1 B7 C3 -115.1(5) . . . . ?
B6 B1 B7 B2 138.3(4) . . . . ?
B6 B1 B7 B8 100.8(4) . . . . ?
B6 B1 B7 B11 38.3(3) . . . . ?
B6 B5 B10 C21 114.9(5) . . . . ?
B6 B5 B10 B4 -137.8(4) . . . . ?
B6 B5 B10 B9 -101.3(4) . . . . ?
B6 B5 B10 B11 -38.1(4) . . . . ?
B6 B7 B8 C9 -149.7(5) . . . . ?
B6 B7 B8 B2 99.9(4) . . . . ?
B6 B7 B8 B3 63.5(4) . . . . ?
B6 B7 B8 B9 1.2(5) . . . . ?
B6 B7 B8 B11 -36.0(3) . . . . ?
B6 B7 B11 C2 -106.8(5) . . . . ?
B6 B7 B11 B8 139.4(4) . . . . ?
B6 B7 B11 B9 102.0(4) . . . . ?
B6 B7 B11 B10 38.0(4) . . . . ?
B6 B10 B11 C2 107.0(5) . . . . ?
B6 B10 B11 B7 -38.0(4) . . . . ?
B6 B10 B11 B8 -102.2(4) . . . . ?
B6 B10 B11 B9 -138.8(4) . . . . ?
B7 C3 C4 C5 -171.6(5) . . . . ?
B7 C3 C8 C7 170.5(5) . . . . ?
B7 B1 B2 C1 134.9(4) . . . . ?
B7 B1 B2 B3 102.3(4) . . . . ?
B7 B1 B2 B8 38.6(3) . . . . ?
B7 B1 B5 C1 -96.7(4) . . . . ?
B7 B1 B5 B4 -63.9(5) . . . . ?
B7 B1 B5 B6 38.3(4) . . . . ?
B7 B1 B5 B10 -0.3(5) . . . . ?
B7 B1 B6 C27 111.5(5) . . . . ?
B7 B1 B6 B5 -138.2(4) . . . . ?
B7 B1 B6 B10 -101.1(4) . . . . ?
B7 B1 B6 B11 -38.8(3) . . . . ?
B7 B2 B3 C1 97.1(4) . . . . ?
B7 B2 B3 B4 64.5(5) . . . . ?
B7 B2 B3 B8 -37.9(4) . . . . ?
B7 B2 B3 B9 0.7(5) . . . . ?
B7 B2 B8 C9 -116.2(5) . . . . ?
B7 B2 B8 B3 138.5(4) . . . . ?
B7 B2 B8 B9 101.5(4) . . . . ?
B7 B2 B8 B11 38.9(3) . . . . ?
B7 B6 B10 C21 148.7(4) . . . . ?
B7 B6 B10 B4 -62.1(4) . . . . ?
B7 B6 B10 B5 -99.5(4) . . . . ?
B7 B6 B10 B9 0.4(5) . . . . ?
B7 B6 B10 B11 37.3(3) . . . . ?
B7 B6 B11 C2 111.2(4) . . . . ?
B7 B6 B11 B8 -36.9(3) . . . . ?
B7 B6 B11 B9 -100.9(4) . . . . ?
B7 B6 B11 B10 -138.2(4) . . . . ?
B7 B8 B9 C15 -155.9(4) . . . . ?
B7 B8 B9 B3 98.8(4) . . . . ?
B7 B8 B9 B4 62.2(5) . . . . ?
B7 B8 B9 B10 -1.0(5) . . . . ?
B7 B8 B9 B11 -37.2(3) . . . . ?
B7 B8 B11 C2 -108.7(5) . . . . ?
B7 B8 B11 B6 37.0(3) . . . . ?
B7 B8 B11 B9 138.4(4) . . . . ?
B7 B8 B11 B10 101.8(4) . . . . ?
B8 C9 C10 C11 -177.9(5) . . . . ?
B8 C9 C14 C13 177.9(5) . . . . ?
B8 B2 B3 C1 135.0(4) . . . . ?
B8 B2 B3 B4 102.4(4) . . . . ?
B8 B2 B3 B9 38.6(4) . . . . ?
B8 B2 B7 C3 115.6(5) . . . . ?
B8 B2 B7 B1 -137.8(4) . . . . ?
B8 B2 B7 B6 -100.9(4) . . . . ?
B8 B2 B7 B11 -38.8(3) . . . . ?
B8 B3 B4 C1 97.5(4) . . . . ?
B8 B3 B4 B5 64.5(5) . . . . ?
B8 B3 B4 B9 -37.7(3) . . . . ?
B8 B3 B4 B10 0.8(5) . . . . ?
B8 B3 B9 C15 -114.9(5) . . . . ?
B8 B3 B9 B4 138.9(4) . . . . ?
B8 B3 B9 B10 101.5(4) . . . . ?
B8 B3 B9 B11 38.8(4) . . . . ?
B8 B7 B11 C2 113.8(5) . . . . ?
B8 B7 B11 B6 -139.4(4) . . . . ?
B8 B7 B11 B9 -37.4(3) . . . . ?
B8 B7 B11 B10 -101.4(4) . . . . ?
B8 B9 B10 C21 -150.5(4) . . . . ?
B8 B9 B10 B4 100.4(4) . . . . ?
B8 B9 B10 B5 63.6(4) . . . . ?
B8 B9 B10 B6 0.4(5) . . . . ?
B8 B9 B10 B11 -36.4(3) . . . . ?
B8 B9 B11 C2 -112.5(5) . . . . ?
B8 B9 B11 B6 102.0(4) . . . . ?
B8 B9 B11 B7 37.4(3) . . . . ?
B8 B9 B11 B10 139.4(4) . . . . ?
B9 C15 C16 C17 -175.7(5) . . . . ?
B9 C15 C20 C19 174.8(5) . . . . ?
B9 B3 B4 C1 135.1(4) . . . . ?
B9 B3 B4 B5 102.1(4) . . . . ?
B9 B3 B4 B10 38.4(3) . . . . ?
B9 B3 B8 C9 108.3(5) . . . . ?
B9 B3 B8 B2 -137.8(4) . . . . ?
B9 B3 B8 B7 -101.5(4) . . . . ?
B9 B3 B8 B11 -38.7(3) . . . . ?
B9 B4 B5 C1 96.9(4) . . . . ?
B9 B4 B5 B1 64.1(5) . . . . ?
B9 B4 B5 B6 0.6(5) . . . . ?
B9 B4 B5 B10 -37.9(4) . . . . ?
B9 B4 B10 C21 -107.5(5) . . . . ?
B9 B4 B10 B5 138.6(4) . . . . ?
B9 B4 B10 B6 101.0(4) . . . . ?
B9 B4 B10 B11 38.3(3) . . . . ?
B9 B8 B11 C2 112.9(5) . . . . ?
B9 B8 B11 B6 -101.4(4) . . . . ?
B9 B8 B11 B7 -138.4(4) . . . . ?
B9 B8 B11 B10 -36.6(3) . . . . ?
B9 B10 B11 C2 -114.2(4) . . . . ?
B9 B10 B11 B6 138.8(4) . . . . ?
B9 B10 B11 B7 100.8(4) . . . . ?
B9 B10 B11 B8 36.6(3) . . . . ?
B10 C21 C22 C23 174.9(5) . . . . ?
B10 C21 C26 C25 -174.9(5) . . . . ?
B10 B4 B5 C1 134.8(4) . . . . ?
B10 B4 B5 B1 102.0(4) . . . . ?
B10 B4 B5 B6 38.4(4) . . . . ?
B10 B4 B9 C15 113.6(5) . . . . ?
B10 B4 B9 B3 -137.9(4) . . . . ?
B10 B4 B9 B8 -101.3(4) . . . . ?
B10 B4 B9 B11 -38.1(3) . . . . ?
B10 B5 B6 C27 -116.8(5) . . . . ?
B10 B5 B6 B1 137.5(4) . . . . ?
B10 B5 B6 B7 100.8(4) . . . . ?
B10 B5 B6 B11 37.9(4) . . . . ?
B10 B6 B7 C3 -157.5(4) . . . . ?
B10 B6 B7 B1 99.0(4) . . . . ?
B10 B6 B7 B2 62.2(4) . . . . ?
B10 B6 B7 B8 -1.0(5) . . . . ?
B10 B6 B7 B11 -37.1(3) . . . . ?
B10 B6 B11 C2 -110.6(5) . . . . ?
B10 B6 B11 B7 138.2(4) . . . . ?
B10 B6 B11 B8 101.3(4) . . . . ?
B10 B6 B11 B9 37.3(4) . . . . ?
B10 B9 B11 C2 108.1(5) . . . . ?
B10 B9 B11 B6 -37.5(4) . . . . ?
B10 B9 B11 B7 -102.0(4) . . . . ?
B10 B9 B11 B8 -139.4(4) . . . . ?
B11 B6 B7 C3 -120.4(5) . . . . ?
B11 B6 B7 B1 136.1(4) . . . . ?
B11 B6 B7 B2 99.3(4) . . . . ?
B11 B6 B7 B8 36.2(3) . . . . ?
B11 B6 B10 C21 111.4(5) . . . . ?
B11 B6 B10 B4 -99.4(4) . . . . ?
B11 B6 B10 B5 -136.9(4) . . . . ?
B11 B6 B10 B9 -37.0(4) . . . . ?
B11 B7 B8 C9 -113.8(5) . . . . ?
B11 B7 B8 B2 135.8(4) . . . . ?
B11 B7 B8 B3 99.4(4) . . . . ?
B11 B7 B8 B9 37.2(3) . . . . ?
B11 B8 B9 C15 -118.6(5) . . . . ?
B11 B8 B9 B3 136.1(4) . . . . ?
B11 B8 B9 B4 99.4(4) . . . . ?
B11 B8 B9 B10 36.2(3) . . . . ?
B11 B9 B10 C21 -114.1(5) . . . . ?
B11 B9 B10 B4 136.8(4) . . . . ?
B11 B9 B10 B5 100.0(4) . . . . ?
B11 B9 B10 B6 36.8(3) . . . . ?
C33A N1A C35A C36A -54.2(13) . . . . ?
C33A N1A C37A C38A 173.4(11) . . . . ?
C33A N1A C39A C40A -68.3(13) . . . . ?
C35A N1A C33A C34A -54.6(14) . . . . ?
C35A N1A C37A C38A -65.3(13) . . . . ?
C35A N1A C39A C40A 173.6(11) . . . . ?
C37A N1A C33A C34A 67.7(14) . . . . ?
C37A N1A C35A C36A -173.4(11) . . . . ?
C37A N1A C39A C40A 48.5(13) . . . . ?
C39A N1A C33A C34A -170.8(12) . . . . ?
C39A N1A C35A C36A 60.6(13) . . . . ?
C39A N1A C37A C38A 57.4(13) . . . . ?
C33 N1 C35 C36 55.2(17) . . . . ?
C33 N1 C37 C38 -177.3(13) . . . . ?
C33 N1 C39 C40 62.8(18) . . . . ?
C35 N1 C33 C34 50.9(18) . . . . ?
C35 N1 C37 C38 61.7(15) . . . . ?
C35 N1 C39 C40 -171.0(15) . . . . ?
C37 N1 C33 C34 -66.4(17) . . . . ?
C37 N1 C35 C36 171.9(13) . . . . ?
C37 N1 C39 C40 -54.6(17) . . . . ?
C39 N1 C33 C34 174.9(16) . . . . ?
C39 N1 C35 C36 -70.9(17) . . . . ?
C39 N1 C37 C38 -55.8(15) . . . . ?
