#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:18:53 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/84/4088484.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_4088484
loop_
_publ_author_name
'Barnard, Jonathan H.'
'Yruegas, Sam'
'Couchman, Shannon A.'
'Wilson, David J. D.'
'Dutton, Jason L.'
'Martin, Caleb D.'
_publ_section_title
;
 Reactivity of a Phosphaalkyne with Pentaarylboroles
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              929
_journal_paper_doi               10.1021/acs.organomet.6b00123
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C51 H44 B P, 0.5(C6 H14)'
_chemical_formula_sum            'C54 H51 B P'
_chemical_formula_weight         741.72
_chemical_name_common            'Biphenyl BP cluster'
_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_method           SHELXL-2013
_cell_angle_alpha                95.795(2)
_cell_angle_beta                 107.259(2)
_cell_angle_gamma                107.969(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3812(8)
_cell_length_b                   12.7207(9)
_cell_length_c                   15.9938(12)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.343
_cell_volume                     2055.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57530
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.343
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       prism
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         9075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0600
_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
'w=1/[σ²(Fo²)+(0.0518P)²+0.6677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7173
_reflns_number_total             9075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00123_si_002.cif
_cod_data_source_block           2Ph
_cod_database_code               4088484
_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_min   0.960
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-4
_loop
;Comments
The level G alerts PLAT343_ALERT_2_G for C4 and C5
(larger angles) seem to result from the 
coordination to P1 and subsequent distortion of 
tetrahedral symmetry. The PLAT779_ALERT_4_G similarly
results from a short bond angle between C4-P1-B1
and is relevant to the structure. Additionally,
the structure contains two chiral centers at
C3 and C5 (R and S) respectively. The n-hexane solvate
was modeled accordingly without disorder.
;
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
P1 P 0.44363(3) 0.05056(3) 0.36083(2) 0.02112(9) Uani 1 1 d . .
B1 B 0.42326(15) -0.01577(13) 0.22635(10) 0.0206(3) Uani 1 1 d . .
C1 C 0.49344(13) 0.19923(11) 0.25108(9) 0.0203(3) Uani 1 1 d . .
C2 C 0.61114(13) 0.21764(11) 0.31174(9) 0.0205(3) Uani 1 1 d . .
C3 C 0.61437(13) 0.12354(11) 0.36214(9) 0.0204(3) Uani 1 1 d . .
C4 C 0.55495(13) 0.00598(11) 0.30163(9) 0.0208(3) Uani 1 1 d . .
C5 C 0.38374(13) 0.09157(11) 0.24809(8) 0.0193(3) Uani 1 1 d . .
C11 C 0.47505(13) 0.26326(11) 0.17797(9) 0.0219(3) Uani 1 1 d . .
C12 C 0.47199(14) 0.37190(12) 0.19223(11) 0.0290(3) Uani 1 1 d . .
H12 H 0.4874 0.4096 0.2510 0.035 Uiso 1 1 calc R U
C13 C 0.44640(16) 0.42553(14) 0.12094(12) 0.0382(4) Uani 1 1 d . .
H13 H 0.4436 0.4994 0.1312 0.046 Uiso 1 1 calc R U
C14 C 0.42517(16) 0.37250(15) 0.03571(12) 0.0414(4) Uani 1 1 d . .
H14 H 0.4043 0.4084 -0.0131 0.050 Uiso 1 1 calc R U
C15 C 0.43422(16) 0.26718(15) 0.02134(11) 0.0382(4) Uani 1 1 d . .
H15 H 0.4231 0.2316 -0.0371 0.046 Uiso 1 1 calc R U
C16 C 0.45950(15) 0.21295(13) 0.09180(10) 0.0295(3) Uani 1 1 d . .
H16 H 0.4664 0.1406 0.0814 0.035 Uiso 1 1 calc R U
C21 C 0.73529(13) 0.31193(11) 0.32505(9) 0.0224(3) Uani 1 1 d . .
C22 C 0.81751(15) 0.30267(13) 0.27818(11) 0.0323(3) Uani 1 1 d . .
H22 H 0.7941 0.2351 0.2358 0.039 Uiso 1 1 calc R U
C23 C 0.93386(16) 0.39146(14) 0.29278(13) 0.0410(4) Uani 1 1 d . .
H23 H 0.9891 0.3848 0.2598 0.049 Uiso 1 1 calc R U
C24 C 0.96961(16) 0.48903(14) 0.35476(12) 0.0397(4) Uani 1 1 d . .
H24 H 1.0502 0.5490 0.3653 0.048 Uiso 1 1 calc R U
C25 C 0.88903(17) 0.49988(14) 0.40146(12) 0.0404(4) Uani 1 1 d . .
H25 H 0.9133 0.5675 0.4439 0.049 Uiso 1 1 calc R U
C26 C 0.77210(16) 0.41182(13) 0.38649(10) 0.0336(4) Uani 1 1 d . .
H26 H 0.7163 0.4199 0.4187 0.040 Uiso 1 1 calc R U
C31 C 0.72837(13) 0.14759(11) 0.44741(9) 0.0212(3) Uani 1 1 d . .
C32 C 0.84346(14) 0.13422(13) 0.44397(10) 0.0292(3) Uani 1 1 d . .
H32 H 0.8484 0.1077 0.3879 0.035 Uiso 1 1 calc R U
C33 C 0.95119(15) 0.15921(14) 0.52151(10) 0.0336(4) Uani 1 1 d . .
H33 H 1.0293 0.1494 0.5184 0.040 Uiso 1 1 calc R U
C34 C 0.94524(15) 0.19825(13) 0.60316(10) 0.0312(3) Uani 1 1 d . .
H34 H 1.0193 0.2158 0.6562 0.037 Uiso 1 1 calc R U
C35 C 0.83184(15) 0.21180(12) 0.60770(9) 0.0291(3) Uani 1 1 d . .
H35 H 0.8275 0.2384 0.6640 0.035 Uiso 1 1 calc R U
C36 C 0.72363(14) 0.18661(11) 0.53015(9) 0.0242(3) Uani 1 1 d . .
H36 H 0.6456 0.1962 0.5337 0.029 Uiso 1 1 calc R U
C41 C 0.61016(13) -0.08470(11) 0.32125(9) 0.0234(3) Uani 1 1 d . .
C42 C 0.64406(14) -0.13523(13) 0.25532(10) 0.0300(3) Uani 1 1 d . .
H42 H 0.6368 -0.1082 0.2015 0.036 Uiso 1 1 calc R U
C43 C 0.68844(16) -0.22465(14) 0.26712(12) 0.0386(4) Uani 1 1 d . .
H43 H 0.7112 -0.2584 0.2214 0.046 Uiso 1 1 calc R U
C44 C 0.69958(16) -0.26450(14) 0.34507(13) 0.0413(4) Uani 1 1 d . .
H44 H 0.7285 -0.3266 0.3528 0.050 Uiso 1 1 calc R U
C45 C 0.66851(16) -0.21379(14) 0.41205(12) 0.0388(4) Uani 1 1 d . .
H45 H 0.6776 -0.2403 0.4662 0.047 Uiso 1 1 calc R U
C46 C 0.62413(15) -0.12431(13) 0.40041(10) 0.0302(3) Uani 1 1 d . .
H46 H 0.6031 -0.0899 0.4467 0.036 Uiso 1 1 calc R U
C51 C 0.24393(14) 0.19472(12) 0.28538(9) 0.0243(3) Uani 1 1 d . .
H51B H 0.2828 0.1920 0.3489 0.029 Uiso 1 1 calc R U
H51A H 0.3001 0.2648 0.2744 0.029 Uiso 1 1 calc R U
C52 C 0.24163(13) 0.09130(11) 0.22474(9) 0.0203(3) Uani 1 1 d . .
C53 C 0.15145(14) -0.01572(12) 0.24265(10) 0.0252(3) Uani 1 1 d . .
H53A H 0.1462 -0.0834 0.2032 0.030 Uiso 1 1 calc R U
H53B H 0.1898 -0.0213 0.3055 0.030 Uiso 1 1 calc R U
C54 C 0.17691(13) 0.09527(12) 0.12578(9) 0.0228(3) Uani 1 1 d . .
H54A H 0.2315 0.1635 0.1117 0.027 Uiso 1 1 calc R U
H54B H 0.1722 0.0281 0.0860 0.027 Uiso 1 1 calc R U
C55 C 0.03754(14) 0.09758(12) 0.10854(9) 0.0260(3) Uani 1 1 d . .
H55 H -0.0020 0.1009 0.0445 0.031 Uiso 1 1 calc R U
C56 C 0.04601(15) 0.20266(13) 0.16930(10) 0.0297(3) Uani 1 1 d . .
H56A H -0.0430 0.2062 0.1574 0.036 Uiso 1 1 calc R U
H56B H 0.1017 0.2715 0.1566 0.036 Uiso 1 1 calc R U
C57 C 0.10534(14) 0.19761(13) 0.26759(10) 0.0288(3) Uani 1 1 d . .
H57 H 0.1099 0.2658 0.3074 0.035 Uiso 1 1 calc R U
C58 C 0.01970(15) 0.09095(13) 0.28648(10) 0.0312(3) Uani 1 1 d . .
H58B H -0.0699 0.0926 0.2756 0.037 Uiso 1 1 calc R U
H58A H 0.0575 0.0875 0.3500 0.037 Uiso 1 1 calc R U
C59 C 0.01242(14) -0.01312(12) 0.22563(10) 0.0280(3) Uani 1 1 d . .
H59 H -0.0432 -0.0829 0.2386 0.034 Uiso 1 1 calc R U
C60 C -0.04908(14) -0.00846(13) 0.12789(10) 0.0293(3) Uani 1 1 d . .
H60A H -0.0562 -0.0766 0.0879 0.035 Uiso 1 1 calc R U
H60B H -0.1387 -0.0065 0.1167 0.035 Uiso 1 1 calc R U
C61 C 0.34402(13) -0.13371(11) 0.16037(9) 0.0217(3) Uani 1 1 d . .
C62 C 0.30765(14) -0.14334(12) 0.06741(9) 0.0246(3) Uani 1 1 d . .
H62 H 0.3173 -0.0767 0.0440 0.030 Uiso 1 1 calc R U
C63 C 0.25785(14) -0.24756(12) 0.00844(9) 0.0253(3) Uani 1 1 d . .
H63 H 0.2362 -0.2505 -0.0541 0.030 Uiso 1 1 calc R U
C64 C 0.23914(13) -0.34779(11) 0.03957(9) 0.0230(3) Uani 1 1 d . .
C65 C 0.26920(14) -0.33954(12) 0.13173(9) 0.0254(3) Uani 1 1 d . .
H65 H 0.2537 -0.4066 0.1547 0.030 Uiso 1 1 calc R U
C66 C 0.32116(14) -0.23558(12) 0.19021(9) 0.0250(3) Uani 1 1 d . .
H66 H 0.3420 -0.2331 0.2526 0.030 Uiso 1 1 calc R U
C71 C 0.18947(14) -0.45969(12) -0.02216(9) 0.0249(3) Uani 1 1 d . .
C72 C 0.21876(15) -0.47074(12) -0.10039(10) 0.0291(3) Uani 1 1 d . .
H72 H 0.2724 -0.4061 -0.1141 0.035 Uiso 1 1 calc R U
C73 C 0.17055(17) -0.57507(13) -0.15863(11) 0.0360(4) Uani 1 1 d . .
H73 H 0.1911 -0.5814 -0.2119 0.043 Uiso 1 1 calc R U
C74 C 0.09292(17) -0.66962(13) -0.13935(11) 0.0371(4) Uani 1 1 d . .
H74 H 0.0593 -0.7408 -0.1796 0.045 Uiso 1 1 calc R U
C75 C 0.06427(15) -0.66068(13) -0.06178(11) 0.0347(4) Uani 1 1 d . .
H75 H 0.0114 -0.7259 -0.0483 0.042 Uiso 1 1 calc R U
C76 C 0.11217(14) -0.55702(12) -0.00329(10) 0.0291(3) Uani 1 1 d . .
H76 H 0.0923 -0.5519 0.0503 0.035 Uiso 1 1 calc R U
C101 C 0.68801(19) 0.46431(16) 0.67903(12) 0.0444(4) Uani 1 1 d . .
H3 H 0.7189 0.5413 0.7145 0.067 Uiso 1 1 calc R U
H1 H 0.7600 0.4348 0.6932 0.067 Uiso 1 1 calc R U
H2 H 0.6144 0.4157 0.6934 0.067 Uiso 1 1 calc R U
C102 C 0.64292(19) 0.46607(16) 0.58072(11) 0.0432(4) Uani 1 1 d . .
H4 H 0.6189 0.3891 0.5457 0.052 Uiso 1 1 calc R U
H6 H 0.7174 0.5170 0.5674 0.052 Uiso 1 1 calc R U
C103 C 0.52682(17) 0.50439(14) 0.55007(10) 0.0375(4) Uani 1 1 d . .
H7 H 0.5537 0.5840 0.5807 0.045 Uiso 1 1 calc R U
H5 H 0.4554 0.4583 0.5688 0.045 Uiso 1 1 calc R U
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'
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
C3 P1 C5 86.54(6) . .
C3 P1 C4 46.75(6) . .
C5 P1 C4 79.95(6) . .
C3 P1 B1 79.40(6) . .
C5 P1 B1 45.99(6) . .
C4 P1 B1 43.76(6) . .
C4 B1 C61 121.50(12) . .
C4 B1 C5 105.03(11) . .
C61 B1 C5 132.24(12) . .
C4 B1 P1 61.91(7) . .
C61 B1 P1 134.01(10) . .
C5 B1 P1 59.35(7) . .
C2 C1 C11 122.60(12) . .
C2 C1 C5 115.26(11) . .
C11 C1 C5 120.79(11) . .
C1 C2 C21 126.15(12) . .
C1 C2 C3 113.67(11) . .
C21 C2 C3 119.80(11) . .
C31 C3 C2 118.12(11) . .
C31 C3 C4 118.98(11) . .
C2 C3 C4 113.76(11) . .
C31 C3 P1 118.85(9) . .
C2 C3 P1 107.57(9) . .
C4 C3 P1 69.98(7) . .
C41 C4 C3 122.53(11) . .
C41 C4 B1 122.82(12) . .
C3 C4 B1 114.16(11) . .
C41 C4 P1 124.91(9) . .
C3 C4 P1 63.28(7) . .
B1 C4 P1 74.32(8) . .
C1 C5 C52 118.97(11) . .
C1 C5 B1 109.39(11) . .
C52 C5 B1 125.62(11) . .
C1 C5 P1 105.64(8) . .
C52 C5 P1 112.04(9) . .
B1 C5 P1 74.66(8) . .
C12 C11 C16 118.28(13) . .
C12 C11 C1 122.36(13) . .
C16 C11 C1 119.36(12) . .
C13 C12 C11 120.31(15) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C14 C13 C12 120.55(15) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C15 119.73(15) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C14 C15 C16 120.16(16) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C11 120.82(15) . .
C15 C16 H16 119.6 . .
C11 C16 H16 119.6 . .
C22 C21 C26 118.48(13) . .
C22 C21 C2 121.52(13) . .
C26 C21 C2 120.00(13) . .
C21 C22 C23 120.36(15) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C24 C23 C22 120.35(16) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C25 C24 C23 120.07(15) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 119.79(16) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C25 C26 C21 120.95(15) . .
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
C32 C31 C36 118.56(13) . .
C32 C31 C3 119.70(12) . .
C36 C31 C3 121.70(12) . .
C33 C32 C31 120.67(14) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C34 C33 C32 120.14(14) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C35 C34 C33 119.89(14) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
C34 C35 C36 120.11(14) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C31 C36 C35 120.63(14) . .
C31 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C42 C41 C46 118.54(13) . .
C42 C41 C4 117.98(13) . .
C46 C41 C4 123.42(13) . .
C43 C42 C41 120.89(15) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C44 C43 C42 120.06(16) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C45 119.78(15) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
C44 C45 C46 120.27(15) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C45 C46 C41 120.45(15) . .
C45 C46 H46 119.8 . .
C41 C46 H46 119.8 . .
C57 C51 C52 111.41(11) . .
C57 C51 H51B 109.3 . .
C52 C51 H51B 109.3 . .
C57 C51 H51A 109.3 . .
C52 C51 H51A 109.3 . .
H51B C51 H51A 108.0 . .
C51 C52 C53 107.73(11) . .
C51 C52 C5 108.72(10) . .
C53 C52 C5 110.86(11) . .
C51 C52 C54 108.55(11) . .
C53 C52 C54 106.98(11) . .
C5 C52 C54 113.80(11) . .
C59 C53 C52 111.29(11) . .
C59 C53 H53A 109.4 . .
C52 C53 H53A 109.4 . .
C59 C53 H53B 109.4 . .
C52 C53 H53B 109.4 . .
H53A C53 H53B 108.0 . .
C55 C54 C52 110.62(11) . .
C55 C54 H54A 109.5 . .
C52 C54 H54A 109.5 . .
C55 C54 H54B 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 108.1 . .
C60 C55 C56 109.62(12) . .
C60 C55 C54 110.29(12) . .
C56 C55 C54 109.13(11) . .
C60 C55 H55 109.3 . .
C56 C55 H55 109.3 . .
C54 C55 H55 109.3 . .
C55 C56 C57 109.55(12) . .
C55 C56 H56A 109.8 . .
C57 C56 H56A 109.8 . .
C55 C56 H56B 109.8 . .
C57 C56 H56B 109.8 . .
H56A C56 H56B 108.2 . .
C58 C57 C51 109.31(12) . .
C58 C57 C56 109.47(12) . .
C51 C57 C56 109.13(12) . .
C58 C57 H57 109.6 . .
C51 C57 H57 109.6 . .
C56 C57 H57 109.6 . .
C57 C58 C59 109.66(12) . .
C57 C58 H58B 109.7 . .
C59 C58 H58B 109.7 . .
C57 C58 H58A 109.7 . .
C59 C58 H58A 109.7 . .
H58B C58 H58A 108.2 . .
C58 C59 C60 109.36(12) . .
C58 C59 C53 109.69(12) . .
C60 C59 C53 109.62(12) . .
C58 C59 H59 109.4 . .
C60 C59 H59 109.4 . .
C53 C59 H59 109.4 . .
C55 C60 C59 108.88(12) . .
C55 C60 H60A 109.9 . .
C59 C60 H60A 109.9 . .
C55 C60 H60B 109.9 . .
C59 C60 H60B 109.9 . .
H60A C60 H60B 108.3 . .
C62 C61 C66 116.07(12) . .
C62 C61 B1 121.09(12) . .
C66 C61 B1 122.30(12) . .
C63 C62 C61 121.96(13) . .
C63 C62 H62 119.0 . .
C61 C62 H62 119.0 . .
C62 C63 C64 121.08(13) . .
C62 C63 H63 119.5 . .
C64 C63 H63 119.5 . .
C63 C64 C65 117.42(12) . .
C63 C64 C71 121.86(12) . .
C65 C64 C71 120.72(12) . .
C66 C65 C64 121.23(13) . .
C66 C65 H65 119.4 . .
C64 C65 H65 119.4 . .
C65 C66 C61 122.14(13) . .
C65 C66 H66 118.9 . .
C61 C66 H66 118.9 . .
C72 C71 C76 118.06(13) . .
C72 C71 C64 120.91(13) . .
C76 C71 C64 121.03(13) . .
C73 C72 C71 120.79(14) . .
C73 C72 H72 119.6 . .
C71 C72 H72 119.6 . .
C74 C73 C72 120.18(15) . .
C74 C73 H73 119.9 . .
C72 C73 H73 119.9 . .
C75 C74 C73 119.90(14) . .
C75 C74 H74 120.1 . .
C73 C74 H74 120.1 . .
C74 C75 C76 120.28(15) . .
C74 C75 H75 119.9 . .
C76 C75 H75 119.9 . .
C75 C76 C71 120.79(14) . .
C75 C76 H76 119.6 . .
C71 C76 H76 119.6 . .
C102 C101 H3 109.5 . .
C102 C101 H1 109.5 . .
H3 C101 H1 109.5 . .
C102 C101 H2 109.5 . .
H3 C101 H2 109.5 . .
H1 C101 H2 109.5 . .
C101 C102 C103 114.18(15) . .
C101 C102 H4 108.7 . .
C103 C102 H4 108.7 . .
C101 C102 H6 108.7 . .
C103 C102 H6 108.7 . .
H4 C102 H6 107.6 . .
C102 C103 C103 114.25(18) . 2_666
C102 C103 H7 108.7 . .
C103 C103 H7 108.7 2_666 .
C102 C103 H5 108.7 . .
C103 C103 H5 108.7 2_666 .
H7 C103 H5 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C3 1.8701(13) .
P1 C5 1.9153(13) .
P1 C4 1.9672(13) .
P1 B1 2.1468(15) .
B1 C4 1.542(2) .
B1 C61 1.568(2) .
B1 C5 1.601(2) .
C1 C2 1.3342(19) .
C1 C11 1.4923(18) .
C1 C5 1.5274(18) .
C2 C21 1.4849(18) .
C2 C3 1.5126(18) .
C3 C31 1.5026(18) .
C3 C4 1.5250(18) .
C4 C41 1.4924(19) .
C5 C52 1.5470(18) .
C11 C12 1.391(2) .
C11 C16 1.396(2) .
C12 C13 1.390(2) .
C12 H12 0.9500 .
C13 C14 1.375(3) .
C13 H13 0.9500 .
C14 C15 1.377(3) .
C14 H14 0.9500 .
C15 C16 1.384(2) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C22 1.385(2) .
C21 C26 1.390(2) .
C22 C23 1.387(2) .
C22 H22 0.9500 .
C23 C24 1.374(2) .
C23 H23 0.9500 .
C24 C25 1.372(3) .
C24 H24 0.9500 .
C25 C26 1.386(2) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C32 1.388(2) .
C31 C36 1.3881(19) .
C32 C33 1.386(2) .
C32 H32 0.9500 .
C33 C34 1.378(2) .
C33 H33 0.9500 .
C34 C35 1.375(2) .
C34 H34 0.9500 .
C35 C36 1.388(2) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C42 1.390(2) .
C41 C46 1.393(2) .
C42 C43 1.388(2) .
C42 H42 0.9500 .
C43 C44 1.379(2) .
C43 H43 0.9500 .
C44 C45 1.384(3) .
C44 H44 0.9500 .
C45 C46 1.388(2) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C51 C57 1.530(2) .
C51 C52 1.5420(18) .
C51 H51B 0.9900 .
C51 H51A 0.9900 .
C52 C53 1.5427(18) .
C52 C54 1.5485(18) .
C53 C59 1.535(2) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.5374(19) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C60 1.527(2) .
C55 C56 1.531(2) .
C55 H55 1.0000 .
C56 C57 1.532(2) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.524(2) .
C57 H57 1.0000 .
C58 C59 1.527(2) .
C58 H58B 0.9900 .
C58 H58A 0.9900 .
C59 C60 1.527(2) .
C59 H59 1.0000 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.4014(19) .
C61 C66 1.4019(19) .
C62 C63 1.3911(19) .
C62 H62 0.9500 .
C63 C64 1.3937(19) .
C63 H63 0.9500 .
C64 C65 1.3957(19) .
C64 C71 1.4863(19) .
C65 C66 1.3830(19) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C71 C72 1.392(2) .
C71 C76 1.400(2) .
C72 C73 1.388(2) .
C72 H72 0.9500 .
C73 C74 1.380(2) .
C73 H73 0.9500 .
C74 C75 1.376(2) .
C74 H74 0.9500 .
C75 C76 1.384(2) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C101 C102 1.507(2) .
C101 H3 0.9800 .
C101 H1 0.9800 .
C101 H2 0.9800 .
C102 C103 1.512(2) .
C102 H4 0.9900 .
C102 H6 0.9900 .
C103 C103 1.514(3) 2_666
C103 H7 0.9900 .
C103 H5 0.9900 .
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_4
C11 C1 C2 C21 9.5(2) .
C5 C1 C2 C21 176.38(12) .
C11 C1 C2 C3 -163.30(12) .
C5 C1 C2 C3 3.57(17) .
C1 C2 C3 C31 -163.88(12) .
C21 C2 C3 C31 22.81(18) .
C1 C2 C3 C4 49.45(16) .
C21 C2 C3 C4 -123.86(13) .
C1 C2 C3 P1 -25.89(14) .
C21 C2 C3 P1 160.80(10) .
C5 P1 C3 C31 167.72(11) .
C4 P1 C3 C31 -112.83(13) .
B1 P1 C3 C31 -146.45(11) .
C5 P1 C3 C2 30.09(9) .
C4 P1 C3 C2 109.54(11) .
B1 P1 C3 C2 75.92(9) .
C5 P1 C3 C4 -79.45(8) .
B1 P1 C3 C4 -33.62(7) .
C31 C3 C4 C41 -3.38(18) .
C2 C3 C4 C41 142.98(12) .
P1 C3 C4 C41 -116.03(12) .
C31 C3 C4 B1 168.78(11) .
C2 C3 C4 B1 -44.86(15) .
P1 C3 C4 B1 56.12(10) .
C31 C3 C4 P1 112.66(11) .
C2 C3 C4 P1 -100.99(10) .
C61 B1 C4 C41 -4.9(2) .
C5 B1 C4 C41 163.90(12) .
P1 B1 C4 C41 121.76(13) .
C61 B1 C4 C3 -177.00(11) .
C5 B1 C4 C3 -8.23(14) .
P1 B1 C4 C3 -50.37(9) .
C61 B1 C4 P1 -126.63(12) .
C5 B1 C4 P1 42.14(8) .
C2 C1 C5 C52 146.49(12) .
C11 C1 C5 C52 -46.38(17) .
C2 C1 C5 B1 -59.29(15) .
C11 C1 C5 B1 107.84(13) .
C2 C1 C5 P1 19.59(14) .
C11 C1 C5 P1 -173.28(10) .
C4 B1 C5 C1 58.05(13) .
C61 B1 C5 C1 -134.91(14) .
P1 B1 C5 C1 101.52(10) .
C4 B1 C5 C52 -149.86(12) .
C61 B1 C5 C52 17.2(2) .
P1 B1 C5 C52 -106.38(12) .
C4 B1 C5 P1 -43.47(9) .
C61 B1 C5 P1 123.57(15) .
C2 C1 C11 C12 -79.38(18) .
C5 C1 C11 C12 114.46(15) .
C2 C1 C11 C16 101.00(16) .
C5 C1 C11 C16 -65.16(17) .
C16 C11 C12 C13 3.7(2) .
C1 C11 C12 C13 -175.96(13) .
C11 C12 C13 C14 -0.7(2) .
C12 C13 C14 C15 -2.5(2) .
C13 C14 C15 C16 2.5(2) .
C14 C15 C16 C11 0.6(2) .
C12 C11 C16 C15 -3.6(2) .
C1 C11 C16 C15 176.02(13) .
C1 C2 C21 C22 -88.54(19) .
C3 C2 C21 C22 83.86(17) .
C1 C2 C21 C26 92.27(18) .
C3 C2 C21 C26 -95.33(16) .
C26 C21 C22 C23 0.1(2) .
C2 C21 C22 C23 -179.10(14) .
C21 C22 C23 C24 0.8(2) .
C22 C23 C24 C25 -1.2(3) .
C23 C24 C25 C26 0.6(3) .
C24 C25 C26 C21 0.4(3) .
C22 C21 C26 C25 -0.7(2) .
C2 C21 C26 C25 178.50(14) .
C2 C3 C31 C32 -86.34(16) .
C4 C3 C31 C32 58.56(17) .
P1 C3 C31 C32 140.41(12) .
C2 C3 C31 C36 91.55(15) .
C4 C3 C31 C36 -123.54(14) .
P1 C3 C31 C36 -41.69(16) .
C36 C31 C32 C33 0.1(2) .
C3 C31 C32 C33 178.02(13) .
C31 C32 C33 C34 -0.3(2) .
C32 C33 C34 C35 0.4(2) .
C33 C34 C35 C36 -0.2(2) .
C32 C31 C36 C35 0.1(2) .
C3 C31 C36 C35 -177.85(13) .
C34 C35 C36 C31 0.0(2) .
C3 C4 C41 C42 -125.09(14) .
B1 C4 C41 C42 63.43(18) .
P1 C4 C41 C42 156.76(11) .
C3 C4 C41 C46 57.72(19) .
B1 C4 C41 C46 -113.76(16) .
P1 C4 C41 C46 -20.43(19) .
C46 C41 C42 C43 1.2(2) .
C4 C41 C42 C43 -176.09(13) .
C41 C42 C43 C44 -0.1(2) .
C42 C43 C44 C45 -1.1(3) .
C43 C44 C45 C46 1.1(3) .
C44 C45 C46 C41 0.1(2) .
C42 C41 C46 C45 -1.3(2) .
C4 C41 C46 C45 175.93(14) .
C57 C51 C52 C53 -58.11(14) .
C57 C51 C52 C5 -178.31(11) .
C57 C51 C52 C54 57.40(14) .
C1 C5 C52 C51 -50.97(15) .
B1 C5 C52 C51 159.33(12) .
P1 C5 C52 C51 72.84(12) .
C1 C5 C52 C53 -169.21(11) .
B1 C5 C52 C53 41.09(17) .
P1 C5 C52 C53 -45.40(13) .
C1 C5 C52 C54 70.14(15) .
B1 C5 C52 C54 -79.56(15) .
P1 C5 C52 C54 -166.05(9) .
C51 C52 C53 C59 57.40(14) .
C5 C52 C53 C59 176.24(11) .
C54 C52 C53 C59 -59.15(14) .
C51 C52 C54 C55 -57.47(14) .
C53 C52 C54 C55 58.53(14) .
C5 C52 C54 C55 -178.67(11) .
C52 C54 C55 C60 -60.43(15) .
C52 C54 C55 C56 60.04(15) .
C60 C55 C56 C57 59.78(15) .
C54 C55 C56 C57 -61.11(15) .
C52 C51 C57 C58 60.29(15) .
C52 C51 C57 C56 -59.41(15) .
C55 C56 C57 C58 -59.02(15) .
C55 C56 C57 C51 60.58(15) .
C51 C57 C58 C59 -59.91(15) .
C56 C57 C58 C59 59.58(15) .
C57 C58 C59 C60 -60.75(15) .
C57 C58 C59 C53 59.51(16) .
C52 C53 C59 C58 -59.20(15) .
C52 C53 C59 C60 60.89(15) .
C56 C55 C60 C59 -60.60(15) .
C54 C55 C60 C59 59.58(15) .
C58 C59 C60 C55 60.94(15) .
C53 C59 C60 C55 -59.35(15) .
C4 B1 C61 C62 -124.95(14) .
C5 B1 C61 C62 69.8(2) .
P1 B1 C61 C62 155.18(12) .
C4 B1 C61 C66 46.32(19) .
C5 B1 C61 C66 -118.96(16) .
P1 B1 C61 C66 -33.6(2) .
C66 C61 C62 C63 -3.1(2) .
B1 C61 C62 C63 168.72(13) .
C61 C62 C63 C64 1.5(2) .
C62 C63 C64 C65 1.5(2) .
C62 C63 C64 C71 -178.31(13) .
C63 C64 C65 C66 -2.9(2) .
C71 C64 C65 C66 177.00(13) .
C64 C65 C66 C61 1.2(2) .
C62 C61 C66 C65 1.7(2) .
B1 C61 C66 C65 -169.93(13) .
C63 C64 C71 C72 31.8(2) .
C65 C64 C71 C72 -148.04(14) .
C63 C64 C71 C76 -148.32(14) .
C65 C64 C71 C76 31.8(2) .
C76 C71 C72 C73 1.1(2) .
C64 C71 C72 C73 -179.00(14) .
C71 C72 C73 C74 -0.2(2) .
C72 C73 C74 C75 -0.6(2) .
C73 C74 C75 C76 0.5(2) .
C74 C75 C76 C71 0.5(2) .
C72 C71 C76 C75 -1.3(2) .
C64 C71 C76 C75 178.87(13) .
C101 C102 C103 C103 -174.46(18) 2_666
