#------------------------------------------------------------------------------
#$Date: 2021-07-01 04:12:11 +0300 (Thu, 01 Jul 2021) $
#$Revision: 266825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/38/1563810.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_1563810
loop_
_publ_author_name
'Fischer, Malte'
'Hering-Junghans, Christian'
_publ_section_title
;
 On 1,3-Phosphaazaallenes and their Diverse Reactivity
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02947A
_journal_year                    2021
_chemical_formula_moiety         'C31 H38 N P'
_chemical_formula_sum            'C31 H38 N P'
_chemical_formula_weight         455.59
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   26.746(4)
_cell_length_b                   26.746(4)
_cell_length_c                   20.118(4)
_cell_measurement_reflns_used    19529
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.875
_cell_measurement_theta_min      1.495
_cell_volume                     12463(4)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68947
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.638
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'LANA (Stoe & Cie, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       block
_exptl_crystal_F_000             4428
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.679
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         6358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0577
_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)+(0.1301P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4170
_reflns_number_total             6358
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02947a2.cif
_cod_data_source_block           ks1517_DipTerPHCN_cmpd_4c
_cod_database_code               1563810
_shelx_shelxl_version_number     2014/7
_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   0.970
_shelx_estimated_absorpt_t_max   0.978
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.79718(8) 0.59919(8) 0.45739(9) 0.0344(4) Uani 1 1 d . . . . .
C2 C 0.83083(8) 0.63619(8) 0.40575(9) 0.0361(4) Uani 1 1 d . . . . .
C3 C 0.85638(9) 0.61669(9) 0.36023(10) 0.0398(4) Uani 1 1 d . . . . .
H3 H 0.8794 0.6415 0.3254 0.048 Uiso 1 1 calc R U . . .
C4 C 0.84869(9) 0.56164(9) 0.36497(10) 0.0416(5) Uani 1 1 d . . . . .
H4 H 0.8651 0.5484 0.3325 0.050 Uiso 1 1 calc R U . . .
C5 C 0.81712(9) 0.52607(9) 0.41685(10) 0.0397(4) Uani 1 1 d . . . . .
H5 H 0.8127 0.4887 0.4204 0.048 Uiso 1 1 calc R U . . .
C6 C 0.79154(8) 0.54431(8) 0.46422(9) 0.0345(4) Uani 1 1 d . . . . .
C7 C 0.84317(9) 0.69723(9) 0.39947(10) 0.0383(4) Uani 1 1 d . . . . .
C8 C 0.88622(9) 0.74028(9) 0.43975(10) 0.0424(5) Uani 1 1 d . . . . .
C9 C 0.90108(11) 0.79746(10) 0.42885(12) 0.0506(5) Uani 1 1 d . . . . .
H9 H 0.9301 0.8271 0.4555 0.061 Uiso 1 1 calc R U . . .
C10 C 0.87415(11) 0.81174(10) 0.37980(12) 0.0523(6) Uani 1 1 d . . . . .
H10 H 0.8854 0.8511 0.3723 0.063 Uiso 1 1 calc R U . . .
C11 C 0.83121(10) 0.76928(10) 0.34184(11) 0.0475(5) Uani 1 1 d . . . . .
H11 H 0.8127 0.7796 0.3088 0.057 Uiso 1 1 calc R U . . .
C12 C 0.81439(9) 0.71145(9) 0.35088(10) 0.0407(5) Uani 1 1 d . . . . .
C13 C 0.91821(10) 0.72731(10) 0.49338(11) 0.0479(5) Uani 1 1 d . . . . .
H13 H 0.8977 0.6845 0.4997 0.057 Uiso 1 1 calc R U . . .
C14 C 0.91739(12) 0.75448(13) 0.55998(13) 0.0628(7) Uani 1 1 d . . . . .
H14A H 0.9395 0.7966 0.5561 0.094 Uiso 1 1 calc R U . . .
H14B H 0.9348 0.7420 0.5943 0.094 Uiso 1 1 calc R U . . .
H14C H 0.8774 0.7422 0.5722 0.094 Uiso 1 1 calc R U . . .
C15 C 0.97983(12) 0.74641(14) 0.47277(15) 0.0679(7) Uani 1 1 d . . . . .
H15A H 0.9795 0.7277 0.4308 0.102 Uiso 1 1 calc R U . . .
H15B H 0.9984 0.7355 0.5073 0.102 Uiso 1 1 calc R U . . .
H15C H 1.0013 0.7884 0.4670 0.102 Uiso 1 1 calc R U . . .
C16 C 0.76681(10) 0.66537(10) 0.30813(11) 0.0466(5) Uani 1 1 d . . . . .
H16 H 0.7524 0.6274 0.3311 0.056 Uiso 1 1 calc R U . . .
C17 C 0.79007(13) 0.66115(12) 0.23965(12) 0.0591(6) Uani 1 1 d . . . . .
H17A H 0.8033 0.6974 0.2154 0.089 Uiso 1 1 calc R U . . .
H17B H 0.7593 0.6292 0.2144 0.089 Uiso 1 1 calc R U . . .
H17C H 0.8224 0.6541 0.2456 0.089 Uiso 1 1 calc R U . . .
C18 C 0.71554(11) 0.67539(12) 0.29958(14) 0.0620(7) Uani 1 1 d . . . . .
H18A H 0.7001 0.6766 0.3434 0.093 Uiso 1 1 calc R U . . .
H18B H 0.6854 0.6439 0.2733 0.093 Uiso 1 1 calc R U . . .
H18C H 0.7284 0.7121 0.2766 0.093 Uiso 1 1 calc R U . . .
C19 C 0.76325(9) 0.50597(8) 0.52299(10) 0.0370(4) Uani 1 1 d . . . . .
C20 C 0.79833(9) 0.51090(9) 0.57802(10) 0.0411(5) Uani 1 1 d . . . . .
C21 C 0.77283(11) 0.47294(10) 0.63085(11) 0.0486(5) Uani 1 1 d . . . . .
H21 H 0.7954 0.4756 0.6685 0.058 Uiso 1 1 calc R U . . .
C22 C 0.71519(11) 0.43149(10) 0.62927(12) 0.0517(6) Uani 1 1 d . . . . .
H22 H 0.6987 0.4055 0.6655 0.062 Uiso 1 1 calc R U . . .
C23 C 0.68120(10) 0.42739(10) 0.57570(12) 0.0494(5) Uani 1 1 d . . . . .
H23 H 0.6415 0.3986 0.5754 0.059 Uiso 1 1 calc R U . . .
C24 C 0.70436(9) 0.46490(9) 0.52202(10) 0.0408(4) Uani 1 1 d . . . . .
C25 C 0.86134(10) 0.55741(10) 0.58183(11) 0.0465(5) Uani 1 1 d . . . . .
H25 H 0.8725 0.5770 0.5376 0.056 Uiso 1 1 calc R U . . .
C26 C 0.86991(13) 0.60292(12) 0.63349(15) 0.0666(7) Uani 1 1 d . . . . .
H26A H 0.8464 0.6203 0.6215 0.100 Uiso 1 1 calc R U . . .
H26B H 0.9107 0.6329 0.6348 0.100 Uiso 1 1 calc R U . . .
H26C H 0.8581 0.5847 0.6773 0.100 Uiso 1 1 calc R U . . .
C27 C 0.90133(11) 0.53331(11) 0.59624(13) 0.0539(6) Uani 1 1 d . . . . .
H27A H 0.8916 0.5140 0.6396 0.081 Uiso 1 1 calc R U . . .
H27B H 0.9415 0.5650 0.5968 0.081 Uiso 1 1 calc R U . . .
H27C H 0.8966 0.5055 0.5616 0.081 Uiso 1 1 calc R U . . .
C28 C 0.66639(9) 0.46025(9) 0.46336(11) 0.0440(5) Uani 1 1 d . . . . .
H28 H 0.6869 0.4974 0.4381 0.053 Uiso 1 1 calc R U . . .
C29 C 0.65736(13) 0.41204(13) 0.41635(14) 0.0646(7) Uani 1 1 d . . . . .
H29A H 0.6403 0.3754 0.4407 0.097 Uiso 1 1 calc R U . . .
H29B H 0.6946 0.4204 0.3977 0.097 Uiso 1 1 calc R U . . .
H29C H 0.6314 0.4091 0.3803 0.097 Uiso 1 1 calc R U . . .
C30 C 0.60807(11) 0.45190(13) 0.48481(14) 0.0615(7) Uani 1 1 d . . . . .
H30A H 0.5869 0.4531 0.4456 0.092 Uiso 1 1 calc R U . . .
H30B H 0.6140 0.4828 0.5156 0.092 Uiso 1 1 calc R U . . .
H30C H 0.5858 0.4145 0.5070 0.092 Uiso 1 1 calc R U . . .
C31 C 0.70067(10) 0.61080(10) 0.47237(11) 0.0439(5) Uani 1 1 d . . . . .
N1 N 0.65966(9) 0.60254(11) 0.44497(11) 0.0603(5) Uani 1 1 d . . . . .
P1 P 0.76363(2) 0.62442(3) 0.51842(3) 0.04239(17) Uani 1 1 d . . . . .
H1A H 0.791(2) 0.680(2) 0.507(2) 0.047(12) Uiso 0.5 1 d . . P . .
H1B H 0.7410(17) 0.5815(17) 0.5555(19) 0.030(10) Uiso 0.5 1 d . . P . .
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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
C6 C1 C2 120.27(17) . . ?
C6 C1 P1 120.10(14) . . ?
C2 C1 P1 119.57(15) . . ?
C3 C2 C1 118.95(18) . . ?
C3 C2 C7 118.07(17) . . ?
C1 C2 C7 122.90(17) . . ?
C4 C3 C2 120.92(18) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.99(19) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.88(19) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.88(17) . . ?
C5 C6 C19 117.87(17) . . ?
C1 C6 C19 123.07(17) . . ?
C8 C7 C12 120.82(19) . . ?
C8 C7 C2 119.09(18) . . ?
C12 C7 C2 119.97(18) . . ?
C9 C8 C7 118.4(2) . . ?
C9 C8 C13 118.6(2) . . ?
C7 C8 C13 123.03(19) . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.2(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 118.3(2) . . ?
C11 C12 C16 120.15(19) . . ?
C7 C12 C16 121.51(18) . . ?
C15 C13 C8 111.7(2) . . ?
C15 C13 C14 110.5(2) . . ?
C8 C13 C14 111.7(2) . . ?
C15 C13 H13 107.6 . . ?
C8 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 112.4(2) . . ?
C12 C16 C17 111.15(19) . . ?
C18 C16 C17 110.01(19) . . ?
C12 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 121.20(19) . . ?
C24 C19 C6 120.75(18) . . ?
C20 C19 C6 118.00(18) . . ?
C21 C20 C19 118.0(2) . . ?
C21 C20 C25 119.92(19) . . ?
C19 C20 C25 121.99(18) . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 118.4(2) . . ?
C23 C24 C28 120.34(19) . . ?
C19 C24 C28 121.23(18) . . ?
C20 C25 C27 112.91(19) . . ?
C20 C25 C26 110.5(2) . . ?
C27 C25 C26 110.44(19) . . ?
C20 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C24 111.65(19) . . ?
C29 C28 C30 109.6(2) . . ?
C24 C28 C30 112.65(19) . . ?
C29 C28 H28 107.6 . . ?
C24 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 P1 177.5(2) . . ?
C31 P1 C1 99.32(9) . . ?
C31 P1 H1A 94(2) . . ?
C1 P1 H1A 101(2) . . ?
C31 P1 H1B 98.5(18) . . ?
C1 P1 H1B 99.5(18) . . ?
H1A P1 H1B 153(3) . . ?
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 C6 1.405(3) . ?
C1 C2 1.406(3) . ?
C1 P1 1.837(2) . ?
C2 C3 1.391(3) . ?
C2 C7 1.501(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C19 1.499(3) . ?
C7 C8 1.408(3) . ?
C7 C12 1.409(3) . ?
C8 C9 1.392(3) . ?
C8 C13 1.521(3) . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 C16 1.520(3) . ?
C13 C15 1.519(4) . ?
C13 C14 1.530(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.533(3) . ?
C16 C17 1.539(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.399(3) . ?
C19 C20 1.414(3) . ?
C20 C21 1.390(3) . ?
C20 C25 1.516(3) . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 C28 1.521(3) . ?
C25 C27 1.527(3) . ?
C25 C26 1.528(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.518(3) . ?
C28 C30 1.523(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N1 1.146(3) . ?
C31 P1 1.793(2) . ?
P1 H1A 1.30(5) . ?
P1 H1B 1.24(4) . ?
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
C6 C1 C2 C3 2.5(3) . . . . ?
P1 C1 C2 C3 179.46(15) . . . . ?
C6 C1 C2 C7 -174.09(18) . . . . ?
P1 C1 C2 C7 2.8(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C7 C2 C3 C4 177.28(19) . . . . ?
C2 C3 C4 C5 -2.5(3) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
C4 C5 C6 C19 -173.68(18) . . . . ?
C2 C1 C6 C5 -3.6(3) . . . . ?
P1 C1 C6 C5 179.54(15) . . . . ?
C2 C1 C6 C19 171.44(17) . . . . ?
P1 C1 C6 C19 -5.5(3) . . . . ?
C3 C2 C7 C8 -97.7(2) . . . . ?
C1 C2 C7 C8 79.0(2) . . . . ?
C3 C2 C7 C12 78.4(2) . . . . ?
C1 C2 C7 C12 -104.9(2) . . . . ?
C12 C7 C8 C9 -2.2(3) . . . . ?
C2 C7 C8 C9 173.83(19) . . . . ?
C12 C7 C8 C13 179.36(19) . . . . ?
C2 C7 C8 C13 -4.6(3) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C13 C8 C9 C10 178.7(2) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C10 C11 C12 C7 -1.0(3) . . . . ?
C10 C11 C12 C16 -179.9(2) . . . . ?
C8 C7 C12 C11 2.6(3) . . . . ?
C2 C7 C12 C11 -173.38(18) . . . . ?
C8 C7 C12 C16 -178.49(19) . . . . ?
C2 C7 C12 C16 5.5(3) . . . . ?
C9 C8 C13 C15 -71.8(3) . . . . ?
C7 C8 C13 C15 106.6(3) . . . . ?
C9 C8 C13 C14 52.5(3) . . . . ?
C7 C8 C13 C14 -129.1(2) . . . . ?
C11 C12 C16 C18 -43.4(3) . . . . ?
C7 C12 C16 C18 137.7(2) . . . . ?
C11 C12 C16 C17 80.4(3) . . . . ?
C7 C12 C16 C17 -98.5(2) . . . . ?
C5 C6 C19 C24 -92.5(2) . . . . ?
C1 C6 C19 C24 92.4(2) . . . . ?
C5 C6 C19 C20 84.8(2) . . . . ?
C1 C6 C19 C20 -90.2(2) . . . . ?
C24 C19 C20 C21 1.2(3) . . . . ?
C6 C19 C20 C21 -176.12(18) . . . . ?
C24 C19 C20 C25 -176.25(19) . . . . ?
C6 C19 C20 C25 6.5(3) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C25 C20 C21 C22 178.0(2) . . . . ?
C20 C21 C22 C23 -1.2(4) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C22 C23 C24 C19 1.5(3) . . . . ?
C22 C23 C24 C28 -179.6(2) . . . . ?
C20 C19 C24 C23 -2.2(3) . . . . ?
C6 C19 C24 C23 175.06(19) . . . . ?
C20 C19 C24 C28 178.95(18) . . . . ?
C6 C19 C24 C28 -3.8(3) . . . . ?
C21 C20 C25 C27 55.2(3) . . . . ?
C19 C20 C25 C27 -127.5(2) . . . . ?
C21 C20 C25 C26 -69.1(3) . . . . ?
C19 C20 C25 C26 108.3(2) . . . . ?
C23 C24 C28 C29 -80.0(3) . . . . ?
C19 C24 C28 C29 98.9(2) . . . . ?
C23 C24 C28 C30 43.9(3) . . . . ?
C19 C24 C28 C30 -137.3(2) . . . . ?
C6 C1 P1 C31 -100.64(17) . . . . ?
C2 C1 P1 C31 82.43(17) . . . . ?
