#------------------------------------------------------------------------------
#$Date: 2021-02-03 22:18:39 +0200 (Wed, 03 Feb 2021) $
#$Revision: 261401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/84/4518456.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_4518456
loop_
_publ_author_name
'Kim, Yeong Bum'
'Kim, Dongwook'
'Dighe, Shashikant U.'
'Chang, Sukbok'
'Park, Jung-Woo'
_publ_section_title
;
 Cobalt-Hydride-Catalyzed Hydrosilylation of 3-Alkynes Accompanying
 π-Bond Migration
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              1548
_journal_page_last               1553
_journal_paper_doi               10.1021/acscatal.0c05424
_journal_year                    2021
_chemical_formula_sum            'C26 H49 Co P2'
_chemical_formula_weight         482.52
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                109.71(3)
_cell_angle_beta                 102.20(3)
_cell_angle_gamma                98.68(3)
_cell_formula_units_Z            2
_cell_length_a                   10.482(2)
_cell_length_b                   11.480(2)
_cell_length_c                   12.182(2)
_cell_measurement_reflns_used    28733
_cell_measurement_temperature    225(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     1308.9(6)
_computing_cell_refinement       HKL3000sm
_computing_data_collection       'PAL BL2D-SMDC Program'
_computing_data_reduction        HKL3000sm
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      225(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9158
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.823
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.023
_refine_diff_density_min         -2.085
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0544P)²+2.8134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4194
_reflns_number_total             4603
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c05424_si_003.cif
_cod_data_source_block           PO19070_002
_cod_original_cell_volume        1308.9(5)
_cod_database_code               4518456
_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_min   0.961
_shelx_estimated_absorpt_t_max   0.987
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
Co1 Co 0.57777(6) 0.59943(4) 0.54181(4) 0.04244(18) Uani 1 1 d . . . . .
H5 H 0.579(4) 0.468(4) 0.493(4) 0.064 Uiso 1 1 d . U . . .
P2 P 0.66862(7) 0.72457(6) 0.46464(7) 0.02195(18) Uani 1 1 d . . . . .
C3 C 0.5700(3) 0.7414(3) 0.3273(3) 0.0294(7) Uani 1 1 d . . . . .
H3 H 0.626302 0.806031 0.309126 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5296(4) 0.6141(4) 0.2179(3) 0.0519(11) Uani 1 1 d . . . . .
H4A H 0.610906 0.590739 0.199266 0.062 Uiso 1 1 calc R U . . .
H4AB H 0.483282 0.547639 0.239231 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4377(5) 0.6195(5) 0.1050(4) 0.0711(15) Uani 1 1 d . . . . .
H5A H 0.487614 0.678024 0.077381 0.085 Uiso 1 1 calc R U . . .
H5AB H 0.409794 0.534612 0.039681 0.085 Uiso 1 1 calc R U . . .
C6 C 0.3147(4) 0.6633(4) 0.1303(4) 0.0534(11) Uani 1 1 d . . . . .
H6A H 0.259612 0.600266 0.149778 0.064 Uiso 1 1 calc R U . . .
H6AB H 0.260695 0.670279 0.057649 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3543(4) 0.7913(3) 0.2355(3) 0.0433(9) Uani 1 1 d . . . . .
H7A H 0.273206 0.816760 0.252551 0.052 Uiso 1 1 calc R U . . .
H7AB H 0.403037 0.855859 0.213360 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4431(3) 0.7851(3) 0.3491(3) 0.0353(8) Uani 1 1 d . . . . .
H8A H 0.391427 0.725790 0.374863 0.042 Uiso 1 1 calc R U . . .
H8AB H 0.469381 0.869553 0.414879 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8356(3) 0.7100(3) 0.4395(3) 0.0345(7) Uani 1 1 d . . . . .
H9 H 0.898654 0.742370 0.522155 0.041 Uiso 1 1 calc R U . . .
C10 C 0.8935(4) 0.7926(3) 0.3776(4) 0.0421(8) Uani 1 1 d . . . . .
H10A H 0.837783 0.763369 0.293431 0.050 Uiso 1 1 calc R U . . .
H10B H 0.891072 0.881185 0.419762 0.050 Uiso 1 1 calc R U . . .
C11 C 1.0381(4) 0.7862(4) 0.3785(5) 0.0598(12) Uani 1 1 d . . . . .
H11A H 1.069738 0.834589 0.332756 0.072 Uiso 1 1 calc R U . . .
H11B H 1.095932 0.825845 0.462411 0.072 Uiso 1 1 calc R U . . .
C12 C 1.0499(5) 0.6508(4) 0.3235(6) 0.0696(15) Uani 1 1 d . . . . .
H12A H 1.144809 0.650353 0.331600 0.084 Uiso 1 1 calc R U . . .
H12B H 1.001970 0.614882 0.236604 0.084 Uiso 1 1 calc R U . . .
C13 C 0.9923(4) 0.5685(4) 0.3842(5) 0.0592(12) Uani 1 1 d . . . . .
H13A H 1.046756 0.598302 0.468895 0.071 Uiso 1 1 calc R U . . .
H13B H 0.996110 0.480179 0.342694 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8459(4) 0.5735(3) 0.3808(4) 0.0442(9) Uani 1 1 d . . . . .
H14A H 0.789858 0.536386 0.296200 0.053 Uiso 1 1 calc R U . . .
H14B H 0.812268 0.522741 0.423782 0.053 Uiso 1 1 calc R U . . .
C15 C 0.7163(3) 0.8906(3) 0.5794(3) 0.0299(7) Uani 1 1 d . . . . .
H15A H 0.792635 0.940336 0.566937 0.036 Uiso 1 1 calc R U . . .
H15B H 0.640718 0.930590 0.569438 0.036 Uiso 1 1 calc R U . . .
P16 P 0.64228(7) 0.75566(6) 0.71831(6) 0.02180(18) Uani 1 1 d . . . . .
C17 C 0.7463(3) 0.7393(3) 0.8544(3) 0.0279(7) Uani 1 1 d . . . . .
H17 H 0.686296 0.682034 0.877389 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8588(4) 0.6742(3) 0.8241(3) 0.0434(9) Uani 1 1 d . . . . .
H18A H 0.819154 0.590769 0.757691 0.052 Uiso 1 1 calc R U . . .
H18B H 0.917581 0.725854 0.796184 0.052 Uiso 1 1 calc R U . . .
C19 C 0.9427(4) 0.6565(4) 0.9335(4) 0.0580(12) Uani 1 1 d . . . . .
H19A H 0.886710 0.595848 0.954789 0.070 Uiso 1 1 calc R U . . .
H19B H 1.017192 0.620554 0.911746 0.070 Uiso 1 1 calc R U . . .
C20 C 0.9988(4) 0.7814(4) 1.0426(4) 0.0603(13) Uani 1 1 d . . . . .
H20A H 1.047434 0.765616 1.112219 0.072 Uiso 1 1 calc R U . . .
H20B H 1.062588 0.839113 1.024555 0.072 Uiso 1 1 calc R U . . .
C21 C 0.8876(5) 0.8430(4) 1.0743(3) 0.0581(12) Uani 1 1 d . . . . .
H21A H 0.926415 0.925099 1.142824 0.070 Uiso 1 1 calc R U . . .
H21B H 0.828630 0.788596 1.099525 0.070 Uiso 1 1 calc R U . . .
C22 C 0.8047(4) 0.8644(3) 0.9664(3) 0.0430(9) Uani 1 1 d . . . . .
H22A H 0.861724 0.925362 0.946205 0.052 Uiso 1 1 calc R U . . .
H22B H 0.730994 0.901117 0.989076 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5118(3) 0.8293(3) 0.7792(3) 0.0283(7) Uani 1 1 d . . . . .
H23 H 0.558074 0.908474 0.851299 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4212(3) 0.8641(3) 0.6855(3) 0.0360(7) Uani 1 1 d . . . . .
H24A H 0.475896 0.925736 0.664217 0.043 Uiso 1 1 calc R U . . .
H24B H 0.378857 0.787558 0.611559 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3119(4) 0.9214(4) 0.7336(4) 0.0469(9) Uani 1 1 d . . . . .
H25A H 0.353799 1.002169 0.803174 0.056 Uiso 1 1 calc R U . . .
H25B H 0.253460 0.939286 0.670131 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2279(4) 0.8309(4) 0.7724(5) 0.0573(11) Uani 1 1 d . . . . .
H26A H 0.162262 0.871881 0.807266 0.069 Uiso 1 1 calc R U . . .
H26B H 0.178185 0.753869 0.701047 0.069 Uiso 1 1 calc R U . . .
C27 C 0.3148(5) 0.7946(5) 0.8647(5) 0.0644(12) Uani 1 1 d . . . . .
H27A H 0.258703 0.731517 0.883348 0.077 Uiso 1 1 calc R U . . .
H27B H 0.355341 0.870147 0.939982 0.077 Uiso 1 1 calc R U . . .
C28 C 0.4264(4) 0.7392(4) 0.8190(4) 0.0502(10) Uani 1 1 d . . . . .
H28A H 0.386010 0.657595 0.750138 0.060 Uiso 1 1 calc R U . . .
H28B H 0.484516 0.722859 0.883796 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7546(3) 0.8910(3) 0.7080(3) 0.0280(7) Uani 1 1 d . . . . .
H29A H 0.747735 0.971604 0.765967 0.034 Uiso 1 1 calc R U . . .
H29B H 0.848040 0.884556 0.729548 0.034 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 0.0030 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'
P P 0.1001 0.0923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3492 0.9509 '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
P16 Co1 P2 89.72(4) . . ?
P16 Co1 Co1 134.20(5) . 2_666 ?
P2 Co1 Co1 133.91(4) . 2_666 ?
P16 Co1 H5 137.9(18) . . ?
P2 Co1 H5 117.6(18) . . ?
Co1 Co1 H5 42.3(17) 2_666 . ?
C3 P2 C15 102.33(14) . . ?
C3 P2 C9 105.58(16) . . ?
C15 P2 C9 99.51(15) . . ?
C3 P2 Co1 120.76(11) . . ?
C15 P2 Co1 108.20(11) . . ?
C9 P2 Co1 117.38(11) . . ?
C8 C3 C4 109.3(3) . . ?
C8 C3 P2 110.5(2) . . ?
C4 C3 P2 110.3(2) . . ?
C8 C3 H3 108.9 . . ?
C4 C3 H3 108.9 . . ?
P2 C3 H3 108.9 . . ?
C5 C4 C3 112.5(3) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4AB 109.1 . . ?
C3 C4 H4AB 109.1 . . ?
H4A C4 H4AB 107.8 . . ?
C6 C5 C4 111.6(4) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5AB 109.3 . . ?
C4 C5 H5AB 109.3 . . ?
H5A C5 H5AB 108.0 . . ?
C5 C6 C7 110.7(3) . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6AB 109.5 . . ?
C7 C6 H6AB 109.5 . . ?
H6A C6 H6AB 108.1 . . ?
C6 C7 C8 110.9(3) . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7AB 109.5 . . ?
C8 C7 H7AB 109.5 . . ?
H7A C7 H7AB 108.1 . . ?
C7 C8 C3 112.1(3) . . ?
C7 C8 H8A 109.2 . . ?
C3 C8 H8A 109.2 . . ?
C7 C8 H8AB 109.2 . . ?
C3 C8 H8AB 109.2 . . ?
H8A C8 H8AB 107.9 . . ?
C14 C9 C10 110.5(3) . . ?
C14 C9 P2 114.1(2) . . ?
C10 C9 P2 116.5(2) . . ?
C14 C9 H9 104.8 . . ?
C10 C9 H9 104.8 . . ?
P2 C9 H9 104.8 . . ?
C11 C10 C9 111.3(3) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 111.8(3) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 111.7(4) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 111.0(3) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C9 C14 C13 110.8(3) . . ?
C9 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C29 C15 P2 110.36(19) . . ?
C29 C15 H15A 109.6 . . ?
P2 C15 H15A 109.6 . . ?
C29 C15 H15B 109.6 . . ?
P2 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C29 P16 C17 101.63(14) . . ?
C29 P16 C23 103.18(14) . . ?
C17 P16 C23 101.84(14) . . ?
C29 P16 Co1 108.29(11) . . ?
C17 P16 Co1 121.07(10) . . ?
C23 P16 Co1 118.32(10) . . ?
C18 C17 C22 110.2(3) . . ?
C18 C17 P16 111.2(2) . . ?
C22 C17 P16 114.7(2) . . ?
C18 C17 H17 106.8 . . ?
C22 C17 H17 106.8 . . ?
P16 C17 H17 106.8 . . ?
C19 C18 C17 112.1(3) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 111.8(3) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 110.7(3) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.5(4) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 111.5(3) . . ?
C21 C22 H22A 109.3 . . ?
C17 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 109.8(3) . . ?
C24 C23 P16 111.3(2) . . ?
C28 C23 P16 110.6(2) . . ?
C24 C23 H23 108.3 . . ?
C28 C23 H23 108.3 . . ?
P16 C23 H23 108.3 . . ?
C25 C24 C23 111.6(3) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 111.1(3) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 111.2(3) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 111.8(4) . . ?
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 . . ?
C27 C28 C23 111.9(3) . . ?
C27 C28 H28A 109.2 . . ?
C23 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C23 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C15 C29 P16 110.83(19) . . ?
C15 C29 H29A 109.5 . . ?
P16 C29 H29A 109.5 . . ?
C15 C29 H29B 109.5 . . ?
P16 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
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
Co1 P16 2.1714(13) . ?
Co1 P2 2.1750(10) . ?
Co1 Co1 2.3480(13) 2_666 ?
Co1 H5 1.43(4) . ?
P2 C3 1.859(3) . ?
P2 C15 1.859(3) . ?
P2 C9 1.862(3) . ?
C3 C8 1.534(4) . ?
C3 C4 1.533(5) . ?
C3 H3 0.9900 . ?
C4 C5 1.529(5) . ?
C4 H4A 0.9800 . ?
C4 H4AB 0.9800 . ?
C5 C6 1.506(6) . ?
C5 H5A 0.9800 . ?
C5 H5AB 0.9800 . ?
C6 C7 1.515(5) . ?
C6 H6A 0.9800 . ?
C6 H6AB 0.9800 . ?
C7 C8 1.526(5) . ?
C7 H7A 0.9800 . ?
C7 H7AB 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8AB 0.9800 . ?
C9 C14 1.519(5) . ?
C9 C10 1.529(5) . ?
C9 H9 0.9900 . ?
C10 C11 1.527(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.506(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.515(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.536(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C29 1.531(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
P16 C29 1.860(3) . ?
P16 C17 1.866(3) . ?
P16 C23 1.869(3) . ?
C17 C18 1.533(5) . ?
C17 C22 1.535(4) . ?
C17 H17 0.9900 . ?
C18 C19 1.527(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C20 1.516(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C21 1.505(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.531(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.526(4) . ?
C23 C28 1.532(5) . ?
C23 H23 0.9900 . ?
C24 C25 1.530(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.519(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.506(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.531(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 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
C15 P2 C3 C8 -63.2(2) . . . . ?
C9 P2 C3 C8 -166.9(2) . . . . ?
Co1 P2 C3 C8 56.9(2) . . . . ?
C15 P2 C3 C4 175.8(3) . . . . ?
C9 P2 C3 C4 72.1(3) . . . . ?
Co1 P2 C3 C4 -64.0(3) . . . . ?
C8 C3 C4 C5 53.2(5) . . . . ?
P2 C3 C4 C5 174.9(3) . . . . ?
C3 C4 C5 C6 -55.1(6) . . . . ?
C4 C5 C6 C7 56.0(6) . . . . ?
C5 C6 C7 C8 -57.0(5) . . . . ?
C6 C7 C8 C3 57.2(4) . . . . ?
C4 C3 C8 C7 -54.5(4) . . . . ?
P2 C3 C8 C7 -176.1(2) . . . . ?
C3 P2 C9 C14 -92.5(3) . . . . ?
C15 P2 C9 C14 161.7(3) . . . . ?
Co1 P2 C9 C14 45.4(3) . . . . ?
C3 P2 C9 C10 38.2(3) . . . . ?
C15 P2 C9 C10 -67.6(3) . . . . ?
Co1 P2 C9 C10 176.1(2) . . . . ?
C14 C9 C10 C11 -55.6(4) . . . . ?
P2 C9 C10 C11 172.0(3) . . . . ?
C9 C10 C11 C12 54.6(5) . . . . ?
C10 C11 C12 C13 -54.5(6) . . . . ?
C11 C12 C13 C14 55.3(6) . . . . ?
C10 C9 C14 C13 56.6(4) . . . . ?
P2 C9 C14 C13 -169.8(3) . . . . ?
C12 C13 C14 C9 -56.6(5) . . . . ?
C3 P2 C15 C29 160.1(2) . . . . ?
C9 P2 C15 C29 -91.5(2) . . . . ?
Co1 P2 C15 C29 31.6(2) . . . . ?
C29 P16 C17 C18 -76.1(2) . . . . ?
C23 P16 C17 C18 177.5(2) . . . . ?
Co1 P16 C17 C18 43.7(3) . . . . ?
C29 P16 C17 C22 49.7(3) . . . . ?
C23 P16 C17 C22 -56.6(3) . . . . ?
Co1 P16 C17 C22 169.6(2) . . . . ?
C22 C17 C18 C19 53.3(4) . . . . ?
P16 C17 C18 C19 -178.4(2) . . . . ?
C17 C18 C19 C20 -54.8(5) . . . . ?
C18 C19 C20 C21 55.8(6) . . . . ?
C19 C20 C21 C22 -56.7(5) . . . . ?
C20 C21 C22 C17 56.6(5) . . . . ?
C18 C17 C22 C21 -54.0(5) . . . . ?
P16 C17 C22 C21 179.6(3) . . . . ?
C29 P16 C23 C24 69.3(2) . . . . ?
C17 P16 C23 C24 174.4(2) . . . . ?
Co1 P16 C23 C24 -50.2(2) . . . . ?
C29 P16 C23 C28 -168.2(2) . . . . ?
C17 P16 C23 C28 -63.1(3) . . . . ?
Co1 P16 C23 C28 72.3(3) . . . . ?
C28 C23 C24 C25 55.6(4) . . . . ?
P16 C23 C24 C25 178.5(2) . . . . ?
C23 C24 C25 C26 -56.8(4) . . . . ?
C24 C25 C26 C27 55.7(5) . . . . ?
C25 C26 C27 C28 -54.8(5) . . . . ?
C26 C27 C28 C23 54.7(5) . . . . ?
C24 C23 C28 C27 -54.4(4) . . . . ?
P16 C23 C28 C27 -177.7(3) . . . . ?
P2 C15 C29 P16 -38.8(3) . . . . ?
C17 P16 C29 C15 158.6(2) . . . . ?
C23 P16 C29 C15 -96.1(2) . . . . ?
Co1 P16 C29 C15 30.1(2) . . . . ?
