#------------------------------------------------------------------------------
#$Date: 2021-12-03 22:43:58 +0200 (Fri, 03 Dec 2021) $
#$Revision: 271026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/91/4519158.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_4519158
loop_
_publ_author_name
'Cao, Hou-ji'
'Chen, Meng'
'Sun, Fangxiang'
'Zhao, Yue'
'Lu, Changsheng'
'Zhang, Xiaolei'
'Shi, Zhuangzhi'
'Yan, Hong'
_publ_section_title
;
 Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed
 B--H Poly-arylation of Carboranes
;
_journal_issue                   22
_journal_name_full               'ACS Catalysis'
_journal_page_first              14047
_journal_page_last               14057
_journal_paper_doi               10.1021/acscatal.1c04473
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C53 H72 B10 O0.69, 0.31(O), C6 H14'
_chemical_formula_sum            'C59 H86 B10 O'
_chemical_formula_weight         919.37
_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
_audit_creation_date             2020-11-21
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                91.159(3)
_cell_angle_beta                 103.259(3)
_cell_angle_gamma                105.903(3)
_cell_formula_units_Z            2
_cell_length_a                   11.646(2)
_cell_length_b                   11.847(2)
_cell_length_c                   22.420(4)
_cell_measurement_reflns_used    2386
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.29
_cell_volume                     2884.2(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.1387
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26724
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         1.875
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1390 before and 0.0575 after correction.
The Ratio of minimum to maximum transmission is 0.5854.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         13177
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0872P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6644
_reflns_number_total             13177
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c04473_si_002.cif
_cod_data_source_block           23
_cod_database_code               4519158
_shelx_shelxl_version_number     2016/6
_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   0.994
_shelx_estimated_absorpt_t_min   0.990
_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. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
3. Others
 Sof(O1A)=1-FVAR(1)
 Sof(O1)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C15(H15), C16(H16), C18(H18), C19(H19),
 C25(H25), C26(H26), C28(H28), C29(H29), C35(H35), C36(H36), C38(H38), C39(H39),
  C45(H45), C46(H46), C48(H48), C49(H49), C3(H3)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C59(H59A,H59B,H59C)
4.d Boron cage BH refined with riding coordinates:
 C2(H2), B7(H7), B8(H8A), B9(H9A), B10(H10), B12(H12)
;
_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
C1 C 0.3464(2) 0.1652(2) 0.26983(11) 0.0227(6) Uani 1 1 d . . . . .
C2 C 0.2470(3) -0.0385(2) 0.19628(14) 0.0408(8) Uani 1 1 d . . . . .
H2 H 0.230853 -0.087559 0.151528 0.049 Uiso 1 1 calc R . . . .
C4 C 0.2302(2) 0.1745(2) 0.13759(11) 0.0251(6) Uani 1 1 d . . . . .
C5 C 0.3165(3) 0.2735(2) 0.12619(13) 0.0429(8) Uani 1 1 d . . . . .
H5 H 0.387263 0.308363 0.156856 0.051 Uiso 1 1 calc R . . . .
C6 C 0.2989(3) 0.3215(2) 0.06979(13) 0.0470(9) Uani 1 1 d . . . . .
H6 H 0.358405 0.388105 0.064037 0.056 Uiso 1 1 calc R . . . .
C7 C 0.1972(3) 0.2742(2) 0.02238(12) 0.0335(7) Uani 1 1 d . . . . .
C8 C 0.1132(3) 0.1743(3) 0.03383(13) 0.0468(8) Uani 1 1 d . . . . .
H8 H 0.044146 0.137514 0.002577 0.056 Uiso 1 1 calc R . . . .
C9 C 0.1283(3) 0.1272(3) 0.08983(12) 0.0383(7) Uani 1 1 d . . . . .
H9 H 0.067796 0.061494 0.095570 0.046 Uiso 1 1 calc R . . . .
C10 C 0.1763(3) 0.3291(3) -0.03907(13) 0.0430(8) Uani 1 1 d . . . . .
C11 C 0.2962(5) 0.4008(5) -0.0511(2) 0.121(2) Uani 1 1 d . . . . .
H11A H 0.337328 0.461997 -0.018362 0.181 Uiso 1 1 calc GR . . . .
H11B H 0.280001 0.435340 -0.089386 0.181 Uiso 1 1 calc GR . . . .
H11C H 0.347607 0.350572 -0.053279 0.181 Uiso 1 1 calc GR . . . .
C12 C 0.0975(5) 0.4097(3) -0.03748(17) 0.0799(14) Uani 1 1 d . . . . .
H12A H 0.019750 0.365689 -0.030799 0.120 Uiso 1 1 calc GR . . . .
H12B H 0.084274 0.444187 -0.075936 0.120 Uiso 1 1 calc GR . . . .
H12C H 0.138161 0.470962 -0.004675 0.120 Uiso 1 1 calc GR . . . .
C13 C 0.1113(5) 0.2347(3) -0.09205(15) 0.0928(18) Uani 1 1 d . . . . .
H13A H 0.159611 0.181001 -0.092984 0.139 Uiso 1 1 calc GR . . . .
H13B H 0.101432 0.270866 -0.130101 0.139 Uiso 1 1 calc GR . . . .
H13C H 0.031936 0.192450 -0.086570 0.139 Uiso 1 1 calc GR . . . .
C14 C 0.1188(2) 0.2295(2) 0.26605(11) 0.0255(6) Uani 1 1 d . . . . .
C15 C 0.1538(3) 0.3413(2) 0.24495(12) 0.0330(7) Uani 1 1 d . . . . .
H15 H 0.217061 0.359032 0.224732 0.040 Uiso 1 1 calc R . . . .
C16 C 0.0961(3) 0.4257(2) 0.25360(12) 0.0336(7) Uani 1 1 d . . . . .
H16 H 0.124189 0.499837 0.240361 0.040 Uiso 1 1 calc R . . . .
C17 C -0.0025(3) 0.4043(2) 0.28132(11) 0.0274(6) Uani 1 1 d . . . . .
C18 C -0.0401(3) 0.2925(2) 0.30051(12) 0.0288(6) Uani 1 1 d . . . . .
H18 H -0.106195 0.273799 0.318802 0.035 Uiso 1 1 calc R . . . .
C19 C 0.0190(2) 0.2075(2) 0.29299(11) 0.0263(6) Uani 1 1 d . . . . .
H19 H -0.009161 0.133473 0.306387 0.032 Uiso 1 1 calc R . . . .
C20 C -0.0608(3) 0.5024(2) 0.29050(13) 0.0349(7) Uani 1 1 d . . . . .
C21 C 0.0365(4) 0.6025(3) 0.33443(15) 0.0582(10) Uani 1 1 d . . . . .
H21A H 0.060323 0.574004 0.373818 0.087 Uiso 1 1 calc GR . . . .
H21B H 0.002541 0.666469 0.339078 0.087 Uiso 1 1 calc GR . . . .
H21C H 0.107259 0.629458 0.317827 0.087 Uiso 1 1 calc GR . . . .
C22 C -0.1721(4) 0.4604(3) 0.31752(17) 0.0573(10) Uani 1 1 d . . . . .
H22A H -0.233443 0.397883 0.290372 0.086 Uiso 1 1 calc GR . . . .
H22B H -0.205493 0.524659 0.322360 0.086 Uiso 1 1 calc GR . . . .
H22C H -0.147558 0.432083 0.356884 0.086 Uiso 1 1 calc GR . . . .
C23 C -0.1014(3) 0.5499(3) 0.22881(14) 0.0489(9) Uani 1 1 d . . . . .
H23A H -0.031770 0.578167 0.211500 0.073 Uiso 1 1 calc GR . . . .
H23B H -0.135224 0.613382 0.234907 0.073 Uiso 1 1 calc GR . . . .
H23C H -0.162833 0.488105 0.201249 0.073 Uiso 1 1 calc GR . . . .
C24 C 0.3153(2) 0.1749(2) 0.39743(11) 0.0239(6) Uani 1 1 d . . . . .
C25 C 0.3583(3) 0.1241(2) 0.45072(11) 0.0286(6) Uani 1 1 d . . . . .
H25 H 0.370788 0.050322 0.446999 0.034 Uiso 1 1 calc R . . . .
C26 C 0.3826(3) 0.1807(2) 0.50884(12) 0.0309(6) Uani 1 1 d . . . . .
H26 H 0.410411 0.143407 0.543007 0.037 Uiso 1 1 calc R . . . .
C27 C 0.3668(2) 0.2911(2) 0.51770(11) 0.0260(6) Uani 1 1 d . . . . .
C28 C 0.3221(2) 0.3412(2) 0.46518(11) 0.0269(6) Uani 1 1 d . . . . .
H28 H 0.308675 0.414510 0.469174 0.032 Uiso 1 1 calc R . . . .
C29 C 0.2966(2) 0.2842(2) 0.40654(11) 0.0258(6) Uani 1 1 d . . . . .
H29 H 0.266209 0.320520 0.372526 0.031 Uiso 1 1 calc R . . . .
C30 C 0.3957(3) 0.3516(2) 0.58269(12) 0.0299(6) Uani 1 1 d . . . . .
C31 C 0.5296(3) 0.3617(3) 0.61623(14) 0.0483(8) Uani 1 1 d . . . . .
H31A H 0.539568 0.284332 0.620794 0.072 Uiso 1 1 calc GR . . . .
H31B H 0.548653 0.403251 0.656103 0.072 Uiso 1 1 calc GR . . . .
H31C H 0.584144 0.403987 0.592731 0.072 Uiso 1 1 calc GR . . . .
C32 C 0.3084(3) 0.2777(2) 0.61843(12) 0.0372(7) Uani 1 1 d . . . . .
H32A H 0.224676 0.268884 0.596835 0.056 Uiso 1 1 calc GR . . . .
H32B H 0.324167 0.316605 0.658690 0.056 Uiso 1 1 calc GR . . . .
H32C H 0.321769 0.201448 0.622124 0.056 Uiso 1 1 calc GR . . . .
C33 C 0.3789(3) 0.4753(2) 0.58196(13) 0.0369(7) Uani 1 1 d . . . . .
H33A H 0.434003 0.523606 0.560544 0.055 Uiso 1 1 calc GR . . . .
H33B H 0.396639 0.509349 0.623445 0.055 Uiso 1 1 calc GR . . . .
H33C H 0.295496 0.470443 0.561446 0.055 Uiso 1 1 calc GR . . . .
C34 C 0.5508(2) 0.1063(2) 0.35119(10) 0.0221(5) Uani 1 1 d . . . . .
C35 C 0.6309(3) 0.0374(2) 0.35100(12) 0.0308(6) Uani 1 1 d . . . . .
H35 H 0.604059 -0.031116 0.324534 0.037 Uiso 1 1 calc R . . . .
C36 C 0.7481(3) 0.0675(2) 0.38861(13) 0.0330(7) Uani 1 1 d . . . . .
H36 H 0.798266 0.019277 0.386244 0.040 Uiso 1 1 calc R . . . .
C37 C 0.7943(2) 0.1680(2) 0.43022(11) 0.0244(6) Uani 1 1 d . . . . .
C38 C 0.7153(3) 0.2371(2) 0.42978(12) 0.0302(6) Uani 1 1 d . . . . .
H38 H 0.742393 0.306032 0.455971 0.036 Uiso 1 1 calc R . . . .
C39 C 0.5985(3) 0.2074(2) 0.39198(12) 0.0291(6) Uani 1 1 d . . . . .
H39 H 0.549345 0.256762 0.393723 0.035 Uiso 1 1 calc R . . . .
C40 C 0.9199(3) 0.1970(2) 0.47609(12) 0.0284(6) Uani 1 1 d . . . . .
C41 C 1.0059(3) 0.1344(3) 0.45643(13) 0.0374(7) Uani 1 1 d . . . . .
H41A H 0.970423 0.050692 0.454360 0.056 Uiso 1 1 calc GR . . . .
H41B H 1.084159 0.156861 0.485882 0.056 Uiso 1 1 calc GR . . . .
H41C H 1.017017 0.156480 0.416719 0.056 Uiso 1 1 calc GR . . . .
C42 C 0.8979(3) 0.1559(3) 0.53828(12) 0.0385(7) Uani 1 1 d . . . . .
H42A H 0.849397 0.199176 0.552637 0.058 Uiso 1 1 calc GR . . . .
H42B H 0.975591 0.169505 0.567698 0.058 Uiso 1 1 calc GR . . . .
H42C H 0.854990 0.073272 0.533281 0.058 Uiso 1 1 calc GR . . . .
C43 C 0.9842(3) 0.3297(2) 0.48357(15) 0.0458(8) Uani 1 1 d . . . . .
H43A H 0.995114 0.355952 0.444479 0.069 Uiso 1 1 calc GR . . . .
H43B H 1.063032 0.345652 0.512237 0.069 Uiso 1 1 calc GR . . . .
H43C H 0.934589 0.370781 0.498697 0.069 Uiso 1 1 calc GR . . . .
C44 C 0.4890(2) 0.0985(2) 0.18740(11) 0.0257(6) Uani 1 1 d . . . . .
C45 C 0.4557(3) 0.0624(2) 0.12484(12) 0.0324(6) Uani 1 1 d . . . . .
H45 H 0.374644 0.020108 0.106597 0.039 Uiso 1 1 calc R . . . .
C46 C 0.5407(3) 0.0882(2) 0.08901(12) 0.0349(7) Uani 1 1 d . . . . .
H46 H 0.514549 0.062764 0.047325 0.042 Uiso 1 1 calc R . . . .
C47 C 0.6624(3) 0.1500(2) 0.11290(12) 0.0279(6) Uani 1 1 d . . . . .
C48 C 0.6962(3) 0.1863(2) 0.17521(12) 0.0331(7) Uani 1 1 d . . . . .
H48 H 0.777297 0.229012 0.193091 0.040 Uiso 1 1 calc R . . . .
C49 C 0.6123(3) 0.1608(2) 0.21164(12) 0.0300(6) Uani 1 1 d . . . . .
H49 H 0.639080 0.185916 0.253368 0.036 Uiso 1 1 calc R . . . .
C50 C 0.7539(3) 0.1731(2) 0.07217(12) 0.0343(7) Uani 1 1 d . . . . .
C51 C 0.7008(3) 0.2229(3) 0.01285(14) 0.0551(9) Uani 1 1 d . . . . .
H51A H 0.625650 0.166927 -0.009320 0.083 Uiso 1 1 calc GR . . . .
H51B H 0.759093 0.237766 -0.012231 0.083 Uiso 1 1 calc GR . . . .
H51C H 0.684428 0.295110 0.022977 0.083 Uiso 1 1 calc GR . . . .
C52 C 0.7763(3) 0.0566(3) 0.05547(15) 0.0484(8) Uani 1 1 d . . . . .
H52A H 0.814512 0.027359 0.092125 0.073 Uiso 1 1 calc GR . . . .
H52B H 0.829364 0.069013 0.027684 0.073 Uiso 1 1 calc GR . . . .
H52C H 0.699202 0.000272 0.036106 0.073 Uiso 1 1 calc GR . . . .
C53 C 0.8778(3) 0.2617(3) 0.10456(14) 0.0467(8) Uani 1 1 d . . . . .
H53A H 0.864173 0.334352 0.116347 0.070 Uiso 1 1 calc GR . . . .
H53B H 0.931304 0.275878 0.077003 0.070 Uiso 1 1 calc GR . . . .
H53C H 0.915201 0.230001 0.140536 0.070 Uiso 1 1 calc GR . . . .
B2 B 0.2478(3) 0.1085(2) 0.19789(13) 0.0249(6) Uani 1 1 d . . . . .
B3 B 0.3888(3) 0.0668(2) 0.22552(13) 0.0269(7) Uani 1 1 d . . . . .
B4 B 0.4156(3) 0.0672(2) 0.30847(13) 0.0237(6) Uani 1 1 d . . . . .
B5 B 0.2908(3) 0.1062(2) 0.33268(13) 0.0244(6) Uani 1 1 d . . . . .
B6 B 0.1876(3) 0.1342(2) 0.26380(13) 0.0247(6) Uani 1 1 d . . . . .
B7 B 0.3480(3) -0.0658(2) 0.26091(13) 0.0272(7) Uani 1 1 d . . . . .
H7 H 0.399111 -0.131128 0.260136 0.033 Uiso 1 1 calc R . . . .
B8 B 0.2895(3) -0.0420(2) 0.32346(14) 0.0275(7) Uani 1 1 d . . . . .
H8A H 0.302905 -0.091832 0.364093 0.033 Uiso 1 1 calc R . . . .
B9 B 0.1534(3) -0.0038(2) 0.29691(13) 0.0272(7) Uani 1 1 d . . . . .
H9A H 0.076881 -0.028603 0.319619 0.033 Uiso 1 1 calc R . . . .
B10 B 0.1278(3) -0.0007(2) 0.21717(13) 0.0267(7) Uani 1 1 d . . . . .
H10 H 0.034077 -0.023120 0.187266 0.032 Uiso 1 1 calc R . . . .
B12 B 0.1871(3) -0.1101(3) 0.25393(14) 0.0300(7) Uani 1 1 d . . . . .
H12 H 0.133405 -0.203505 0.248154 0.036 Uiso 1 1 calc R . . . .
O1 O 0.4964(3) 0.3441(2) 0.25960(13) 0.0398(10) Uani 0.691(5) 1 d . . P A 1
C3 C 0.4232(3) 0.2932(3) 0.28037(13) 0.0350(6) Uani 1 1 d . U . A 1
H3 H 0.405209 0.337196 0.309954 0.042 Uiso 1 1 calc R . . A 1
O1A O 0.4123(6) 0.3751(5) 0.2922(3) 0.032(2) Uani 0.309(5) 1 d . . P A 2
C54 C 0.2244(4) 0.5897(4) 0.13030(17) 0.0762(13) Uani 1 1 d . . . . .
H54A H 0.231819 0.586458 0.088574 0.114 Uiso 1 1 calc GR . . . .
H54B H 0.190271 0.652490 0.137351 0.114 Uiso 1 1 calc GR . . . .
H54C H 0.171227 0.516275 0.137406 0.114 Uiso 1 1 calc GR . . . .
C55 C 0.3493(4) 0.6116(3) 0.17344(18) 0.0778(13) Uani 1 1 d . . . . .
H55A H 0.343911 0.628340 0.215067 0.093 Uiso 1 1 calc R . . . .
H55B H 0.376142 0.541097 0.172405 0.093 Uiso 1 1 calc R . . . .
C56 C 0.4413(4) 0.7114(3) 0.15685(16) 0.0607(10) Uani 1 1 d . . . . .
H56A H 0.410872 0.779994 0.154886 0.073 Uiso 1 1 calc R . . . .
H56B H 0.449823 0.691929 0.116146 0.073 Uiso 1 1 calc R . . . .
C57 C 0.5699(4) 0.7434(3) 0.20227(16) 0.0623(10) Uani 1 1 d . . . . .
H57A H 0.559979 0.753088 0.243685 0.075 Uiso 1 1 calc R . . . .
H57B H 0.604571 0.678116 0.200385 0.075 Uiso 1 1 calc R . . . .
C58 C 0.6582(4) 0.8517(3) 0.19049(19) 0.0633(10) Uani 1 1 d . . . . .
H58A H 0.622673 0.916548 0.191580 0.076 Uiso 1 1 calc R . . . .
H58B H 0.668986 0.841332 0.149288 0.076 Uiso 1 1 calc R . . . .
C59 C 0.7822(3) 0.8849(3) 0.23467(18) 0.0649(11) Uani 1 1 d . . . . .
H59A H 0.829907 0.960365 0.226606 0.097 Uiso 1 1 calc GR . . . .
H59B H 0.823615 0.826803 0.229760 0.097 Uiso 1 1 calc GR . . . .
H59C H 0.772578 0.888780 0.275988 0.097 Uiso 1 1 calc GR . . . .
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'
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
B2 C1 B3 62.60(16) . . ?
B2 C1 B5 114.40(19) . . ?
B2 C1 B6 62.91(16) . . ?
B3 C1 B5 114.98(18) . . ?
B3 C1 B6 115.11(19) . . ?
B4 C1 B2 114.69(19) . . ?
B4 C1 B3 62.78(16) . . ?
B4 C1 B5 63.19(16) . . ?
B4 C1 B6 115.24(18) . . ?
B6 C1 B5 62.46(16) . . ?
C3 C1 B2 120.3(2) . . ?
C3 C1 B3 118.4(2) . . ?
C3 C1 B4 115.5(2) . . ?
C3 C1 B5 115.7(2) . . ?
C3 C1 B6 118.0(2) . . ?
B2 C2 H2 118.8 . . ?
B2 C2 B3 62.93(17) . . ?
B2 C2 B7 111.8(2) . . ?
B3 C2 H2 118.7 . . ?
B7 C2 H2 120.5 . . ?
B7 C2 B3 61.02(17) . . ?
B10 C2 H2 120.1 . . ?
B10 C2 B2 61.36(17) . . ?
B10 C2 B3 112.2(2) . . ?
B10 C2 B7 110.3(2) . . ?
B10 C2 B12 61.27(18) . . ?
B12 C2 H2 119.3 . . ?
B12 C2 B2 112.3(2) . . ?
B12 C2 B3 112.2(2) . . ?
B12 C2 B7 61.22(18) . . ?
C5 C4 B2 124.6(2) . . ?
C9 C4 C5 116.0(2) . . ?
C9 C4 B2 119.2(2) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.5(3) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C8 115.7(2) . . ?
C6 C7 C10 122.4(3) . . ?
C8 C7 C10 121.9(3) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.4(3) . . ?
C9 C8 H8 118.8 . . ?
C4 C9 C8 122.1(3) . . ?
C4 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C11 C10 C7 111.4(3) . . ?
C11 C10 C13 108.7(4) . . ?
C12 C10 C7 109.3(3) . . ?
C12 C10 C11 107.9(4) . . ?
C12 C10 C13 108.5(3) . . ?
C13 C10 C7 110.9(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 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 . . ?
C15 C14 B6 124.2(2) . . ?
C19 C14 C15 116.0(2) . . ?
C19 C14 B6 119.8(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 118.6 . . ?
C15 C16 C17 122.8(2) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C20 120.1(2) . . ?
C18 C17 C16 116.2(2) . . ?
C18 C17 C20 123.7(2) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.5(3) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 H19 118.8 . . ?
C18 C19 C14 122.3(2) . . ?
C18 C19 H19 118.8 . . ?
C17 C20 C21 108.4(3) . . ?
C22 C20 C17 112.5(2) . . ?
C22 C20 C21 108.8(3) . . ?
C22 C20 C23 108.5(3) . . ?
C23 C20 C17 109.6(2) . . ?
C23 C20 C21 109.0(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 B5 119.2(2) . . ?
C29 C24 C25 115.9(2) . . ?
C29 C24 B5 124.9(2) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(2) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.1(2) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C28 116.5(2) . . ?
C26 C27 C30 120.7(2) . . ?
C28 C27 C30 122.8(2) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.7(2) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C28 122.0(2) . . ?
C24 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C27 C30 C31 109.7(2) . . ?
C27 C30 C32 109.1(2) . . ?
C32 C30 C31 109.3(2) . . ?
C33 C30 C27 112.2(2) . . ?
C33 C30 C31 108.4(2) . . ?
C33 C30 C32 108.0(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 B4 120.8(2) . . ?
C39 C34 C35 115.1(2) . . ?
C39 C34 B4 124.1(2) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.3(2) . . ?
C36 C35 H35 118.9 . . ?
C35 C36 H36 118.9 . . ?
C35 C36 C37 122.2(3) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C40 122.8(2) . . ?
C38 C37 C36 115.5(2) . . ?
C38 C37 C40 121.6(2) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.3(2) . . ?
C39 C38 H38 118.9 . . ?
C34 C39 H39 118.7 . . ?
C38 C39 C34 122.7(3) . . ?
C38 C39 H39 118.7 . . ?
C37 C40 C41 112.4(2) . . ?
C37 C40 C42 107.4(2) . . ?
C37 C40 C43 111.0(2) . . ?
C41 C40 C42 108.8(2) . . ?
C41 C40 C43 107.8(2) . . ?
C43 C40 C42 109.4(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 116.0(2) . . ?
C45 C44 B3 119.2(2) . . ?
C49 C44 B3 124.8(2) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.5(3) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 H46 118.8 . . ?
C47 C46 C45 122.5(3) . . ?
C47 C46 H46 118.8 . . ?
C46 C47 C48 116.3(2) . . ?
C46 C47 C50 120.7(2) . . ?
C48 C47 C50 122.9(2) . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.8(3) . . ?
C49 C48 H48 119.1 . . ?
C44 C49 H49 119.1 . . ?
C48 C49 C44 121.8(2) . . ?
C48 C49 H49 119.1 . . ?
C47 C50 C51 110.0(3) . . ?
C47 C50 C53 112.1(2) . . ?
C51 C50 C53 108.1(2) . . ?
C52 C50 C47 108.7(2) . . ?
C52 C50 C51 108.9(3) . . ?
C52 C50 C53 109.0(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C1 B2 B3 58.91(16) . . ?
C1 B2 B6 58.76(15) . . ?
C1 B2 B10 102.56(19) . . ?
C2 B2 C1 101.8(2) . . ?
C2 B2 B3 58.79(17) . . ?
C2 B2 B6 105.7(2) . . ?
C2 B2 B10 58.94(17) . . ?
C4 B2 C1 127.4(2) . . ?
C4 B2 C2 122.2(2) . . ?
C4 B2 B3 119.8(2) . . ?
C4 B2 B6 124.0(2) . . ?
C4 B2 B10 123.5(2) . . ?
B3 B2 B6 108.6(2) . . ?
B10 B2 B3 107.0(2) . . ?
B10 B2 B6 58.82(16) . . ?
C1 B3 B2 58.49(16) . . ?
C1 B3 B4 57.82(15) . . ?
C1 B3 B7 102.2(2) . . ?
C2 B3 C1 101.1(2) . . ?
C2 B3 B2 58.28(17) . . ?
C2 B3 B4 105.2(2) . . ?
C2 B3 B7 59.33(16) . . ?
C44 B3 C1 127.0(2) . . ?
C44 B3 C2 121.4(2) . . ?
C44 B3 B2 117.8(2) . . ?
C44 B3 B4 126.9(2) . . ?
C44 B3 B7 125.4(2) . . ?
B4 B3 B2 107.2(2) . . ?
B7 B3 B2 106.7(2) . . ?
B7 B3 B4 58.89(15) . . ?
C1 B4 B3 59.40(16) . . ?
C1 B4 B5 59.35(15) . . ?
C1 B4 B7 103.8(2) . . ?
C1 B4 B8 103.0(2) . . ?
C34 B4 C1 122.9(2) . . ?
C34 B4 B3 121.0(2) . . ?
C34 B4 B5 120.4(2) . . ?
C34 B4 B7 125.3(2) . . ?
C34 B4 B8 125.3(2) . . ?
B3 B4 B5 109.1(2) . . ?
B7 B4 B3 59.38(16) . . ?
B7 B4 B5 106.6(2) . . ?
B7 B4 B8 59.05(16) . . ?
B8 B4 B3 106.69(19) . . ?
B8 B4 B5 58.47(16) . . ?
C1 B5 B4 57.46(15) . . ?
C1 B5 B6 58.62(15) . . ?
C1 B5 B9 103.03(19) . . ?
C24 B5 C1 125.5(2) . . ?
C24 B5 B4 120.5(2) . . ?
C24 B5 B6 122.8(2) . . ?
C24 B5 B8 123.2(2) . . ?
C24 B5 B9 124.7(2) . . ?
B6 B5 B4 107.3(2) . . ?
B8 B5 C1 102.14(19) . . ?
B8 B5 B4 59.24(16) . . ?
B8 B5 B6 107.0(2) . . ?
B8 B5 B9 59.27(17) . . ?
B9 B5 B4 106.6(2) . . ?
B9 B5 B6 59.79(16) . . ?
C1 B6 B2 58.33(15) . . ?
C1 B6 B5 58.92(16) . . ?
C1 B6 B9 102.3(2) . . ?
C1 B6 B10 102.3(2) . . ?
C14 B6 C1 124.5(2) . . ?
C14 B6 B2 122.0(2) . . ?
C14 B6 B5 121.1(2) . . ?
C14 B6 B9 124.9(2) . . ?
C14 B6 B10 125.3(2) . . ?
B5 B6 B2 107.8(2) . . ?
B9 B6 B2 105.9(2) . . ?
B9 B6 B5 58.58(16) . . ?
B10 B6 B2 58.87(16) . . ?
B10 B6 B5 105.9(2) . . ?
B10 B6 B9 58.81(15) . . ?
C2 B7 B3 59.66(17) . . ?
C2 B7 B4 107.7(2) . . ?
C2 B7 H7 123.5 . . ?
C2 B7 B8 106.0(2) . . ?
C2 B7 B12 59.20(17) . . ?
B3 B7 H7 120.1 . . ?
B4 B7 B3 61.73(16) . . ?
B4 B7 H7 120.5 . . ?
B4 B7 B12 109.5(2) . . ?
B8 B7 B3 109.9(2) . . ?
B8 B7 B4 60.79(16) . . ?
B8 B7 H7 121.8 . . ?
B8 B7 B12 59.85(17) . . ?
B12 B7 B3 109.4(2) . . ?
B12 B7 H7 121.1 . . ?
B4 B8 H8A 120.2 . . ?
B5 B8 B4 62.29(16) . . ?
B5 B8 H8A 119.7 . . ?
B7 B8 B4 60.16(16) . . ?
B7 B8 B5 110.6(2) . . ?
B7 B8 H8A 120.9 . . ?
B7 B8 B9 109.0(2) . . ?
B7 B8 B12 60.86(18) . . ?
B9 B8 B4 110.1(2) . . ?
B9 B8 B5 60.63(17) . . ?
B9 B8 H8A 121.3 . . ?
B9 B8 B12 60.08(18) . . ?
B12 B8 B4 109.8(2) . . ?
B12 B8 B5 110.1(2) . . ?
B12 B8 H8A 120.8 . . ?
B5 B9 B6 61.63(16) . . ?
B5 B9 H9A 120.4 . . ?
B6 B9 H9A 120.6 . . ?
B8 B9 B5 60.10(17) . . ?
B8 B9 B6 109.1(2) . . ?
B8 B9 H9A 121.9 . . ?
B8 B9 B10 107.8(2) . . ?
B8 B9 B12 60.19(18) . . ?
B10 B9 B5 109.2(2) . . ?
B10 B9 B6 59.89(16) . . ?
B10 B9 H9A 121.8 . . ?
B10 B9 B12 60.54(17) . . ?
B12 B9 B5 109.8(2) . . ?
B12 B9 B6 109.7(2) . . ?
B12 B9 H9A 120.6 . . ?
C2 B10 B2 59.69(17) . . ?
C2 B10 B6 109.0(2) . . ?
C2 B10 B9 107.0(2) . . ?
C2 B10 H10 122.8 . . ?
C2 B10 B12 59.65(18) . . ?
B2 B10 H10 119.9 . . ?
B6 B10 B2 62.31(16) . . ?
B6 B10 H10 119.6 . . ?
B9 B10 B2 110.6(2) . . ?
B9 B10 B6 61.30(16) . . ?
B9 B10 H10 121.4 . . ?
B9 B10 B12 59.85(17) . . ?
B12 B10 B2 109.6(2) . . ?
B12 B10 B6 110.3(2) . . ?
B12 B10 H10 121.0 . . ?
C2 B12 B7 59.58(18) . . ?
C2 B12 B8 105.9(2) . . ?
C2 B12 B9 106.3(2) . . ?
C2 B12 B10 59.08(17) . . ?
C2 B12 H12 123.1 . . ?
B7 B12 H12 122.0 . . ?
B8 B12 B7 59.29(17) . . ?
B8 B12 B10 106.7(2) . . ?
B8 B12 H12 122.8 . . ?
B9 B12 B7 107.4(2) . . ?
B9 B12 B8 59.73(17) . . ?
B9 B12 B10 59.62(17) . . ?
B9 B12 H12 122.2 . . ?
B10 B12 B7 107.2(2) . . ?
B10 B12 H12 122.3 . . ?
C1 C3 H3 113.9 . . ?
O1 C3 C1 132.2(3) . . ?
O1 C3 H3 113.9 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C54 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 C54 111.7(3) . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C55 C56 H56A 108.7 . . ?
C55 C56 H56B 108.7 . . ?
C55 C56 C57 114.0(3) . . ?
H56A C56 H56B 107.6 . . ?
C57 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
C56 C57 H57A 108.6 . . ?
C56 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
C58 C57 C56 114.5(3) . . ?
C58 C57 H57A 108.6 . . ?
C58 C57 H57B 108.6 . . ?
C57 C58 H58A 108.5 . . ?
C57 C58 H58B 108.5 . . ?
C57 C58 C59 115.1(3) . . ?
H58A C58 H58B 107.5 . . ?
C59 C58 H58A 108.5 . . ?
C59 C58 H58B 108.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 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
C1 B2 1.748(4) . ?
C1 B3 1.755(4) . ?
C1 B4 1.726(4) . ?
C1 B5 1.762(4) . ?
C1 B6 1.756(4) . ?
C1 C3 1.518(4) . ?
C2 H2 1.1000 . ?
C2 B2 1.738(4) . ?
C2 B3 1.748(4) . ?
C2 B7 1.742(4) . ?
C2 B10 1.725(5) . ?
C2 B12 1.735(4) . ?
C4 C5 1.390(4) . ?
C4 C9 1.378(4) . ?
C4 B2 1.577(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(4) . ?
C7 C8 1.385(4) . ?
C7 C10 1.533(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.509(5) . ?
C10 C12 1.499(5) . ?
C10 C13 1.518(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.400(3) . ?
C14 C19 1.395(4) . ?
C14 B6 1.560(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(4) . ?
C17 C18 1.387(3) . ?
C17 C20 1.529(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.538(4) . ?
C20 C22 1.521(4) . ?
C20 C23 1.527(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.400(3) . ?
C24 C29 1.389(3) . ?
C24 B5 1.577(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(4) . ?
C27 C28 1.388(3) . ?
C27 C30 1.533(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.396(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.539(4) . ?
C30 C32 1.535(4) . ?
C30 C33 1.531(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.398(4) . ?
C34 C39 1.392(3) . ?
C34 B4 1.582(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.397(3) . ?
C37 C38 1.388(4) . ?
C37 C40 1.528(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.375(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.530(4) . ?
C40 C42 1.540(4) . ?
C40 C43 1.533(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.391(3) . ?
C44 C49 1.396(4) . ?
C44 B3 1.569(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.388(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.378(4) . ?
C47 C48 1.387(4) . ?
C47 C50 1.530(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.388(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.534(4) . ?
C50 C52 1.528(4) . ?
C50 C53 1.539(4) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
B2 B3 1.820(5) . ?
B2 B6 1.828(4) . ?
B2 B10 1.767(4) . ?
B3 B4 1.813(4) . ?
B3 B7 1.772(4) . ?
B4 B5 1.827(4) . ?
B4 B7 1.763(4) . ?
B4 B8 1.774(4) . ?
B5 B6 1.824(4) . ?
B5 B8 1.759(4) . ?
B5 B9 1.769(4) . ?
B6 B9 1.791(4) . ?
B6 B10 1.766(4) . ?
B7 H7 1.1000 . ?
B7 B8 1.743(4) . ?
B7 B12 1.771(5) . ?
B8 H8A 1.1000 . ?
B8 B9 1.745(5) . ?
B8 B12 1.753(4) . ?
B9 H9A 1.1000 . ?
B9 B10 1.747(4) . ?
B9 B12 1.751(4) . ?
B10 H10 1.1000 . ?
B10 B12 1.763(4) . ?
B12 H12 1.1000 . ?
O1 C3 1.104(4) . ?
C3 H3 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 C55 1.503(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.480(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.548(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.479(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.496(5) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
