#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:38:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/46/7104630.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_7104630
loop_
_publ_author_name
'Blug, Matthias'
'Grünstein, Dan'
'Alcaraz, Gilles'
'Sabo-Etienne, Sylviane'
'Le Goff, Xavier-Frederic'
'Le Floch, Pascal'
'Mézailles, Nicolas'
_publ_section_title
;
 Bonding mode of a new bis-phosphine-borane alkyl ligand to a Rh(I)
 species.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4432
_journal_page_last               4434
_journal_paper_doi               10.1039/b907813d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C33 H39 B2 P2 Rh, 2(C7 H8)'
_chemical_formula_sum            'C47 H55 B2 P2 Rh'
_chemical_formula_weight         806.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.564(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.882(1)
_cell_length_b                   14.231(1)
_cell_length_c                   32.194(1)
_cell_measurement_reflns_used    25646
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     3938.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            25762
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.8983
_exptl_absorpt_correction_T_min  0.8983
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.632
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         11398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0895P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                9222
_reflns_number_total             11398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907813d.txt
_cod_data_source_block           xj297
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7104630
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.567324(18) 0.599589(11) 0.153763(6) 0.02014(7) Uani 1 1 d . . .
P1 P 0.35694(6) 0.72559(4) 0.179765(18) 0.01801(12) Uani 1 1 d . . .
P2 P 0.30225(6) 0.66815(4) 0.082337(18) 0.01907(12) Uani 1 1 d . . .
C1 C 0.3254(2) 0.63983(15) 0.13794(7) 0.0186(4) Uani 1 1 d . . .
H1 H 0.236(3) 0.5917(17) 0.1403(10) 0.022 Uiso 1 1 d . . .
C2 C 0.3534(2) 0.65807(15) 0.22750(7) 0.0211(4) Uani 1 1 d . . .
C3 C 0.2444(3) 0.58668(16) 0.22720(8) 0.0247(5) Uani 1 1 d . . .
H3 H 0.1652 0.5745 0.2019 0.030 Uiso 1 1 calc R . .
C4 C 0.2521(3) 0.53365(17) 0.26401(9) 0.0310(5) Uani 1 1 d . . .
H4 H 0.1794 0.4844 0.2634 0.037 Uiso 1 1 calc R . .
C5 C 0.3652(3) 0.5522(2) 0.30162(9) 0.0347(6) Uani 1 1 d . . .
H5 H 0.3702 0.5158 0.3267 0.042 Uiso 1 1 calc R . .
C6 C 0.4711(3) 0.6244(2) 0.30219(9) 0.0361(6) Uani 1 1 d . . .
H6 H 0.5476 0.6382 0.3279 0.043 Uiso 1 1 calc R . .
C7 C 0.4656(3) 0.67645(18) 0.26557(8) 0.0284(5) Uani 1 1 d . . .
H7 H 0.5392 0.7253 0.2663 0.034 Uiso 1 1 calc R . .
C8 C 0.2032(2) 0.81328(15) 0.17446(7) 0.0201(4) Uani 1 1 d . . .
C9 C 0.0569(3) 0.79169(16) 0.18119(8) 0.0243(4) Uani 1 1 d . . .
H9 H 0.0383 0.7311 0.1913 0.029 Uiso 1 1 calc R . .
C10 C -0.0606(3) 0.85849(18) 0.17319(8) 0.0280(5) Uani 1 1 d . . .
H10 H -0.1597 0.8434 0.1775 0.034 Uiso 1 1 calc R . .
C11 C -0.0337(3) 0.94696(19) 0.15895(9) 0.0322(5) Uani 1 1 d . . .
H11 H -0.1151 0.9920 0.1527 0.039 Uiso 1 1 calc R . .
C12 C 0.1110(3) 0.96993(18) 0.15372(10) 0.0355(6) Uani 1 1 d . . .
H12 H 0.1302 1.0316 0.1450 0.043 Uiso 1 1 calc R . .
C13 C 0.2294(3) 0.90307(16) 0.16125(9) 0.0282(5) Uani 1 1 d . . .
H13 H 0.3287 0.9192 0.1573 0.034 Uiso 1 1 calc R . .
C14 C 0.1393(2) 0.74733(15) 0.06156(7) 0.0210(4) Uani 1 1 d . . .
C15 C 0.0051(3) 0.74657(16) 0.07676(8) 0.0242(4) Uani 1 1 d . . .
H15 H -0.0017 0.7048 0.0992 0.029 Uiso 1 1 calc R . .
C16 C -0.1184(3) 0.80627(18) 0.05940(8) 0.0283(5) Uani 1 1 d . . .
H16 H -0.2092 0.8049 0.0699 0.034 Uiso 1 1 calc R . .
C17 C -0.1092(3) 0.86775(18) 0.02675(9) 0.0319(5) Uani 1 1 d . . .
H17 H -0.1936 0.9087 0.0149 0.038 Uiso 1 1 calc R . .
C18 C 0.0237(3) 0.86955(19) 0.01134(9) 0.0340(6) Uani 1 1 d . . .
H18 H 0.0293 0.9114 -0.0112 0.041 Uiso 1 1 calc R . .
C19 C 0.1491(3) 0.81006(17) 0.02886(8) 0.0279(5) Uani 1 1 d . . .
H19 H 0.2405 0.8123 0.0186 0.033 Uiso 1 1 calc R . .
C20 C 0.2376(3) 0.55604(15) 0.05644(7) 0.0215(4) Uani 1 1 d . . .
C21 C 0.1049(3) 0.51260(16) 0.06271(7) 0.0240(4) Uani 1 1 d . . .
H21 H 0.0443 0.5433 0.0791 0.029 Uiso 1 1 calc R . .
C22 C 0.0600(3) 0.42437(18) 0.04519(8) 0.0281(5) Uani 1 1 d . . .
H22 H -0.0311 0.3951 0.0494 0.034 Uiso 1 1 calc R . .
C23 C 0.1494(3) 0.37947(18) 0.02145(8) 0.0322(5) Uani 1 1 d . . .
H23 H 0.1204 0.3187 0.0100 0.039 Uiso 1 1 calc R . .
C24 C 0.2794(4) 0.4221(2) 0.01441(9) 0.0367(6) Uani 1 1 d . . .
H24 H 0.3388 0.3911 -0.0022 0.044 Uiso 1 1 calc R . .
C25 C 0.3249(3) 0.51135(18) 0.03174(8) 0.0301(5) Uani 1 1 d . . .
H25 H 0.4144 0.5411 0.0267 0.036 Uiso 1 1 calc R . .
C26 C 0.8016(3) 0.5612(2) 0.19402(9) 0.0339(6) Uani 1 1 d . . .
H26 H 0.8042 0.6206 0.2076 0.041 Uiso 1 1 calc R . .
C27 C 0.7970(3) 0.4743(2) 0.22042(10) 0.0401(6) Uani 1 1 d . . .
H27A H 0.8610 0.4848 0.2500 0.048 Uiso 1 1 calc R . .
H27B H 0.8430 0.4211 0.2081 0.048 Uiso 1 1 calc R . .
C28 C 0.6332(3) 0.4488(2) 0.22202(10) 0.0375(6) Uani 1 1 d . . .
H28A H 0.6280 0.3803 0.2268 0.045 Uiso 1 1 calc R . .
H28B H 0.6085 0.4812 0.2467 0.045 Uiso 1 1 calc R . .
C29 C 0.5129(3) 0.47480(16) 0.18162(9) 0.0284(5) Uani 1 1 d . . .
H29 H 0.4223 0.5062 0.1850 0.034 Uiso 1 1 calc R . .
C30 C 0.5225(3) 0.45683(15) 0.13926(9) 0.0272(5) Uani 1 1 d . . .
H30 H 0.4391 0.4772 0.1163 0.033 Uiso 1 1 calc R . .
C31 C 0.6590(4) 0.40662(19) 0.12807(11) 0.0395(7) Uani 1 1 d . . .
H31A H 0.7013 0.3594 0.1506 0.047 Uiso 1 1 calc R . .
H31B H 0.6204 0.3726 0.1006 0.047 Uiso 1 1 calc R . .
C32 C 0.7884(3) 0.4715(2) 0.12397(11) 0.0428(7) Uani 1 1 d . . .
H32A H 0.7711 0.4904 0.0935 0.051 Uiso 1 1 calc R . .
H32B H 0.8880 0.4368 0.1321 0.051 Uiso 1 1 calc R . .
C33 C 0.8021(3) 0.55933(19) 0.15137(10) 0.0329(6) Uani 1 1 d . . .
H33 H 0.8119 0.6177 0.1380 0.039 Uiso 1 1 calc R . .
B1 B 0.5554(3) 0.78104(18) 0.18193(10) 0.0251(5) Uani 1 1 d . . .
H1BA H 0.536(3) 0.831(2) 0.1542(9) 0.030 Uiso 1 1 d . . .
H1BB H 0.613(3) 0.808(2) 0.2166(9) 0.030 Uiso 1 1 d . . .
H1BC H 0.647(3) 0.709(2) 0.1802(9) 0.030 Uiso 1 1 d . . .
B2 B 0.4926(3) 0.7109(2) 0.07055(10) 0.0282(5) Uani 1 1 d . . .
H2BA H 0.505(3) 0.792(2) 0.0840(10) 0.034 Uiso 1 1 d . . .
H2BB H 0.472(3) 0.689(2) 0.0329(10) 0.034 Uiso 1 1 d . . .
H2BC H 0.598(3) 0.671(2) 0.0900(10) 0.034 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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
C29 Rh1 C30 39.26(10) . . ?
C29 Rh1 C1 90.16(9) . . ?
C30 Rh1 C1 94.74(9) . . ?
C29 Rh1 C33 96.76(10) . . ?
C30 Rh1 C33 82.39(10) . . ?
C1 Rh1 C33 164.82(10) . . ?
C29 Rh1 C26 79.95(10) . . ?
C30 Rh1 C26 89.37(10) . . ?
C1 Rh1 C26 158.86(10) . . ?
C33 Rh1 C26 36.32(11) . . ?
C29 Rh1 P1 99.64(7) . . ?
C30 Rh1 P1 124.74(7) . . ?
C1 Rh1 P1 38.57(6) . . ?
C33 Rh1 P1 150.98(8) . . ?
C26 Rh1 P1 124.55(8) . . ?
C29 Rh1 H1BC 128.6(9) . . ?
C30 Rh1 H1BC 162.9(9) . . ?
C1 Rh1 H1BC 97.5(9) . . ?
C33 Rh1 H1BC 88.7(9) . . ?
C26 Rh1 H1BC 75.0(9) . . ?
P1 Rh1 H1BC 62.4(9) . . ?
C1 P1 C2 104.07(10) . . ?
C1 P1 C8 115.13(10) . . ?
C2 P1 C8 105.57(10) . . ?
C1 P1 B1 106.08(11) . . ?
C2 P1 B1 113.44(11) . . ?
C8 P1 B1 112.43(11) . . ?
C1 P1 Rh1 48.83(6) . . ?
C2 P1 Rh1 93.87(7) . . ?
C8 P1 Rh1 158.22(7) . . ?
B1 P1 Rh1 66.82(8) . . ?
C1 P2 C14 112.70(10) . . ?
C1 P2 C20 101.73(10) . . ?
C14 P2 C20 104.06(10) . . ?
C1 P2 B2 112.44(12) . . ?
C14 P2 B2 112.88(11) . . ?
C20 P2 B2 112.20(11) . . ?
P1 C1 P2 123.72(12) . . ?
P1 C1 Rh1 92.60(9) . . ?
P2 C1 Rh1 98.79(9) . . ?
P1 C1 H1 111.3(15) . . ?
P2 C1 H1 108.4(16) . . ?
Rh1 C1 H1 121.9(14) . . ?
C7 C2 C3 118.8(2) . . ?
C7 C2 P1 118.83(17) . . ?
C3 C2 P1 122.39(17) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.8(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C13 C8 C9 118.9(2) . . ?
C13 C8 P1 118.67(17) . . ?
C9 C8 P1 122.38(17) . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.4(2) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C19 119.2(2) . . ?
C15 C14 P2 122.34(17) . . ?
C19 C14 P2 118.41(17) . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 119.6(2) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C25 119.5(2) . . ?
C21 C20 P2 120.24(16) . . ?
C25 C20 P2 120.16(18) . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 119.5(2) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C33 C26 C27 123.7(3) . . ?
C33 C26 Rh1 70.16(14) . . ?
C27 C26 Rh1 112.11(17) . . ?
C33 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
Rh1 C26 H26 87.8 . . ?
C26 C27 C28 112.3(2) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 113.0(2) . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 126.0(2) . . ?
C30 C29 Rh1 70.38(13) . . ?
C28 C29 Rh1 112.75(17) . . ?
C30 C29 H29 117.0 . . ?
C28 C29 H29 117.0 . . ?
Rh1 C29 H29 86.8 . . ?
C29 C30 C31 123.9(2) . . ?
C29 C30 Rh1 70.36(13) . . ?
C31 C30 Rh1 112.84(17) . . ?
C29 C30 H30 118.1 . . ?
C31 C30 H30 118.1 . . ?
Rh1 C30 H30 86.8 . . ?
C32 C31 C30 113.7(2) . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C33 113.9(2) . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C26 C33 C32 125.2(3) . . ?
C26 C33 Rh1 73.52(14) . . ?
C32 C33 Rh1 107.39(17) . . ?
C26 C33 H33 117.4 . . ?
C32 C33 H33 117.4 . . ?
Rh1 C33 H33 89.1 . . ?
P1 B1 H1BA 106.1(15) . . ?
P1 B1 H1BB 110.5(14) . . ?
H1BA B1 H1BB 120(2) . . ?
P1 B1 H1BC 104.4(12) . . ?
H1BA B1 H1BC 115(2) . . ?
H1BB B1 H1BC 99.7(19) . . ?
P2 B2 H2BA 103.3(14) . . ?
P2 B2 H2BB 101.4(14) . . ?
H2BA B2 H2BB 125(2) . . ?
P2 B2 H2BC 112.1(15) . . ?
H2BA B2 H2BC 107(2) . . ?
H2BB B2 H2BC 108(2) . . ?
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
Rh1 C29 2.100(2) . ?
Rh1 C30 2.100(2) . ?
Rh1 C1 2.157(2) . ?
Rh1 C33 2.183(2) . ?
Rh1 C26 2.225(2) . ?
Rh1 P1 2.8626(6) . ?
Rh1 H1BC 1.83(3) . ?
P1 C1 1.786(2) . ?
P1 C2 1.819(2) . ?
P1 C8 1.826(2) . ?
P1 B1 1.917(3) . ?
P2 C1 1.796(2) . ?
P2 C14 1.824(2) . ?
P2 C20 1.825(2) . ?
P2 B2 1.923(3) . ?
C1 H1 1.07(3) . ?
C2 C7 1.397(3) . ?
C2 C3 1.402(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.385(3) . ?
C8 C9 1.404(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.397(3) . ?
C14 C19 1.400(3) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 C25 1.396(3) . ?
C21 C22 1.393(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C33 1.374(4) . ?
C26 C27 1.507(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.513(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.508(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.411(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.526(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.506(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.517(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 0.9500 . ?
B1 H1BA 1.12(3) . ?
B1 H1BB 1.17(3) . ?
B1 H1BC 1.32(3) . ?
B2 H2BA 1.23(3) . ?
B2 H2BB 1.22(3) . ?
B2 H2BC 1.13(3) . ?
