#------------------------------------------------------------------------------
#$Date: 2023-10-04 01:52:32 +0300 (Wed, 04 Oct 2023) $
#$Revision: 286642 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714094.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_7714094
loop_
_publ_author_name
'Siewert, Jan-Erik'
'Schumann, André'
'Wellnitz, Tim'
'Dankert, Fabian'
'Hering-Junghans, Christian'
_publ_section_title
;
 Triphosphiranes as Phosphinidene-Transfer Agents -- Synthesis of Regular
 and Chelating NHC Phosphinidene Adducts
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02690F
_journal_year                    2023
_chemical_formula_moiety         'C17 H25 N2 P'
_chemical_formula_sum            'C17 H25 N2 P'
_chemical_formula_weight         288.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-17 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   8.0396(2)
_cell_length_b                   15.6897(4)
_cell_length_c                   58.4856(16)
_cell_measurement_reflns_used    9139
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      2.60
_cell_volume                     7377.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3v2020.1 (Farrugia, 2020)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0442
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       82
_diffrn_reflns_limit_l_min       -82
_diffrn_reflns_number            91471
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.393
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.389
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         10753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0422P)²+9.4483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9313
_reflns_number_total             10753
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02690f2.cif
_cod_data_source_block           shelx_DipPIMe2_cmpd1b
_cod_database_code               7714094
_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   0.944
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.5445(3) 0.74032(13) 0.30404(4) 0.0256(4) Uani 1 1 d . . . . .
C2 C 0.5285(3) 0.65022(14) 0.30340(4) 0.0299(4) Uani 1 1 d . . . . .
C3 C 0.4405(3) 0.61261(15) 0.28559(4) 0.0366(5) Uani 1 1 d . . . . .
H3 H 0.433292 0.552226 0.284952 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3637(3) 0.65993(17) 0.26891(4) 0.0389(5) Uani 1 1 d . . . . .
H4 H 0.301609 0.632629 0.257188 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3776(3) 0.74775(16) 0.26935(4) 0.0341(5) Uani 1 1 d . . . . .
H5 H 0.324142 0.780682 0.257871 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4689(3) 0.78874(14) 0.28638(4) 0.0290(4) Uani 1 1 d . . . . .
C7 C 0.6007(4) 0.59319(15) 0.32167(5) 0.0399(6) Uani 1 1 d . . . . .
H7 H 0.675418 0.628928 0.331415 0.048 Uiso 1 1 calc R U . . .
C8 C 0.7051(7) 0.5215(3) 0.31172(7) 0.0907(15) Uani 1 1 d . . . . .
H8A H 0.633743 0.483373 0.302780 0.136 Uiso 1 1 calc R U . . .
H8B H 0.757374 0.489390 0.324165 0.136 Uiso 1 1 calc R U . . .
H8C H 0.791412 0.545528 0.301803 0.136 Uiso 1 1 calc R U . . .
C9 C 0.4626(5) 0.5582(2) 0.33704(6) 0.0628(9) Uani 1 1 d . . . . .
H9A H 0.403341 0.605697 0.344258 0.094 Uiso 1 1 calc R U . . .
H9B H 0.511541 0.521844 0.348893 0.094 Uiso 1 1 calc R U . . .
H9C H 0.384642 0.524705 0.327825 0.094 Uiso 1 1 calc R U . . .
C10 C 0.4819(3) 0.88550(15) 0.28594(4) 0.0363(5) Uani 1 1 d . . . . .
H10 H 0.587005 0.901083 0.294077 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4926(4) 0.9234(2) 0.26194(5) 0.0522(7) Uani 1 1 d . . . . .
H11A H 0.580563 0.894489 0.253318 0.078 Uiso 1 1 calc R U . . .
H11B H 0.518207 0.984361 0.263012 0.078 Uiso 1 1 calc R U . . .
H11C H 0.385963 0.915753 0.254095 0.078 Uiso 1 1 calc R U . . .
C12 C 0.3388(4) 0.92555(18) 0.29923(5) 0.0520(7) Uani 1 1 d . . . . .
H12A H 0.349310 0.987760 0.298825 0.078 Uiso 1 1 calc R U . . .
H12B H 0.342265 0.905945 0.315137 0.078 Uiso 1 1 calc R U . . .
H12C H 0.232882 0.908699 0.292287 0.078 Uiso 1 1 calc R U . . .
C13 C 0.8446(3) 0.76704(14) 0.32934(4) 0.0292(4) Uani 1 1 d . . . . .
C14 C 1.1029(3) 0.7522(2) 0.34361(5) 0.0457(6) Uani 1 1 d . . . . .
H14 H 1.193472 0.753351 0.354038 0.055 Uiso 1 1 calc R U . . .
C15 C 1.1089(3) 0.7264(2) 0.32202(5) 0.0469(7) Uani 1 1 d . . . . .
H15 H 1.204232 0.705952 0.314142 0.056 Uiso 1 1 calc R U . . .
C16 C 0.8835(4) 0.81335(19) 0.36966(4) 0.0449(6) Uani 1 1 d . . . . .
H16A H 0.864560 0.874601 0.367678 0.067 Uiso 1 1 calc R U . . .
H16B H 0.967614 0.804303 0.381549 0.067 Uiso 1 1 calc R U . . .
H16C H 0.779327 0.785696 0.374207 0.067 Uiso 1 1 calc R U . . .
C17 C 0.9139(4) 0.7299(3) 0.28876(4) 0.0571(9) Uani 1 1 d . . . . .
H17A H 0.855997 0.781718 0.283859 0.086 Uiso 1 1 calc R U . . .
H17B H 0.843417 0.680176 0.285782 0.086 Uiso 1 1 calc R U . . .
H17C H 1.018353 0.724258 0.280250 0.086 Uiso 1 1 calc R U . . .
C18 C 0.2519(3) 0.64889(13) 0.42847(3) 0.0280(4) Uani 1 1 d . . . . .
C19 C 0.1898(3) 0.69455(14) 0.44762(4) 0.0292(4) Uani 1 1 d . . . . .
C20 C 0.2994(3) 0.72623(16) 0.46388(4) 0.0358(5) Uani 1 1 d . . . . .
H20 H 0.257278 0.757733 0.476486 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4684(3) 0.71276(19) 0.46206(4) 0.0422(6) Uani 1 1 d . . . . .
H21 H 0.542255 0.735608 0.473161 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5294(3) 0.66550(17) 0.44386(4) 0.0377(5) Uani 1 1 d . . . . .
H22 H 0.645385 0.654514 0.442919 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4246(3) 0.63379(14) 0.42693(4) 0.0313(4) Uani 1 1 d . . . . .
C24 C 0.0048(3) 0.71052(15) 0.45055(4) 0.0333(5) Uani 1 1 d . . . . .
H24 H -0.055275 0.663710 0.442397 0.040 Uiso 1 1 calc R U . . .
C25 C -0.0474(4) 0.79431(18) 0.43948(5) 0.0455(6) Uani 1 1 d . . . . .
H25A H 0.006682 0.841848 0.447410 0.068 Uiso 1 1 calc R U . . .
H25B H -0.168441 0.800624 0.440560 0.068 Uiso 1 1 calc R U . . .
H25C H -0.014076 0.794330 0.423367 0.068 Uiso 1 1 calc R U . . .
C26 C -0.0512(4) 0.7084(2) 0.47569(5) 0.0508(7) Uani 1 1 d . . . . .
H26A H -0.005393 0.757768 0.483769 0.076 Uiso 1 1 calc R U . . .
H26B H -0.011057 0.655862 0.482897 0.076 Uiso 1 1 calc R U . . .
H26C H -0.172980 0.710042 0.476414 0.076 Uiso 1 1 calc R U . . .
C27 C 0.5043(3) 0.58729(17) 0.40683(4) 0.0383(5) Uani 1 1 d . . . . .
H27 H 0.413698 0.560576 0.397558 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6246(4) 0.51693(19) 0.41431(6) 0.0575(8) Uani 1 1 d . . . . .
H28A H 0.720437 0.542527 0.422053 0.086 Uiso 1 1 calc R U . . .
H28B H 0.662607 0.485242 0.400854 0.086 Uiso 1 1 calc R U . . .
H28C H 0.567588 0.478005 0.424820 0.086 Uiso 1 1 calc R U . . .
C29 C 0.5952(4) 0.65145(19) 0.39177(5) 0.0475(7) Uani 1 1 d . . . . .
H29A H 0.517055 0.695539 0.386716 0.071 Uiso 1 1 calc R U . . .
H29B H 0.641451 0.622179 0.378409 0.071 Uiso 1 1 calc R U . . .
H29C H 0.685458 0.677894 0.400516 0.071 Uiso 1 1 calc R U . . .
C30 C 0.1112(3) 0.51453(14) 0.40213(4) 0.0306(4) Uani 1 1 d . . . . .
C31 C 0.1153(4) 0.37179(17) 0.40697(5) 0.0480(7) Uani 1 1 d . . . . .
H31 H 0.128792 0.317512 0.413924 0.058 Uiso 1 1 calc R U . . .
C32 C 0.0662(4) 0.38683(17) 0.38554(5) 0.0459(6) Uani 1 1 d . . . . .
H32 H 0.038028 0.344978 0.374456 0.055 Uiso 1 1 calc R U . . .
C33 C 0.1707(4) 0.46151(17) 0.44156(4) 0.0452(6) Uani 1 1 d . . . . .
H33A H 0.285806 0.479510 0.444192 0.068 Uiso 1 1 calc R U . . .
H33B H 0.150333 0.407375 0.449431 0.068 Uiso 1 1 calc R U . . .
H33C H 0.094569 0.505020 0.447483 0.068 Uiso 1 1 calc R U . . .
C34 C 0.0160(4) 0.51826(19) 0.36168(4) 0.0454(6) Uani 1 1 d . . . . .
H34A H -0.092564 0.545402 0.363892 0.068 Uiso 1 1 calc R U . . .
H34B H 0.009143 0.477407 0.349042 0.068 Uiso 1 1 calc R U . . .
H34C H 0.099277 0.561878 0.358082 0.068 Uiso 1 1 calc R U . . .
P1 P 0.63229(8) 0.79697(4) 0.32902(2) 0.03124(14) Uani 1 1 d . . . . .
P2 P 0.10887(9) 0.62690(4) 0.40444(2) 0.03431(15) Uani 1 1 d . . . . .
N1 N 0.9414(3) 0.77693(13) 0.34826(3) 0.0344(4) Uani 1 1 d . . . . .
N2 N 0.9496(2) 0.73513(15) 0.31309(3) 0.0371(5) Uani 1 1 d . . . . .
N3 N 0.1429(3) 0.45061(13) 0.41721(4) 0.0367(4) Uani 1 1 d . . . . .
N4 N 0.0636(3) 0.47423(13) 0.38234(4) 0.0353(4) Uani 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'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 '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 118.4(2) . . ?
C6 C1 P1 118.76(16) . . ?
C2 C1 P1 122.25(17) . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 C7 118.3(2) . . ?
C1 C2 C7 122.5(2) . . ?
C4 C3 C2 122.1(2) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 C10 119.0(2) . . ?
C1 C6 C10 121.1(2) . . ?
C2 C7 C8 112.3(2) . . ?
C2 C7 C9 110.5(2) . . ?
C8 C7 C9 111.1(3) . . ?
C2 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 110.5(2) . . ?
C6 C10 C11 114.1(2) . . ?
C12 C10 C11 110.5(2) . . ?
C6 C10 H10 107.1 . . ?
C12 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 104.7(2) . . ?
N1 C13 P1 121.97(18) . . ?
N2 C13 P1 133.26(17) . . ?
C15 C14 N1 107.9(2) . . ?
C15 C14 H14 126.1 . . ?
N1 C14 H14 126.1 . . ?
C14 C15 N2 107.1(2) . . ?
C14 C15 H15 126.4 . . ?
N2 C15 H15 126.4 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.8(2) . . ?
C23 C18 P2 122.14(17) . . ?
C19 C18 P2 118.34(17) . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 C24 119.0(2) . . ?
C18 C19 C24 121.1(2) . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 119.3(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 121.5(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 119.3(2) . . ?
C22 C23 C27 117.7(2) . . ?
C18 C23 C27 122.9(2) . . ?
C19 C24 C25 111.4(2) . . ?
C19 C24 C26 113.0(2) . . ?
C25 C24 C26 110.1(2) . . ?
C19 C24 H24 107.3 . . ?
C25 C24 H24 107.3 . . ?
C26 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C23 109.3(2) . . ?
C29 C27 C28 109.8(2) . . ?
C23 C27 C28 113.0(2) . . ?
C29 C27 H27 108.2 . . ?
C23 C27 H27 108.2 . . ?
C28 C27 H27 108.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 N4 105.03(19) . . ?
N3 C30 P2 133.47(17) . . ?
N4 C30 P2 121.36(18) . . ?
C32 C31 N3 107.1(2) . . ?
C32 C31 H31 126.4 . . ?
N3 C31 H31 126.4 . . ?
C31 C32 N4 107.8(2) . . ?
C31 C32 H32 126.1 . . ?
N4 C32 H32 126.1 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C13 P1 C1 104.41(10) . . ?
C30 P2 C18 103.74(10) . . ?
C13 N1 C14 110.2(2) . . ?
C13 N1 C16 124.2(2) . . ?
C14 N1 C16 125.5(2) . . ?
C13 N2 C15 110.1(2) . . ?
C13 N2 C17 125.4(2) . . ?
C15 N2 C17 123.0(2) . . ?
C30 N3 C31 110.3(2) . . ?
C30 N3 C33 125.3(2) . . ?
C31 N3 C33 123.5(2) . . ?
C30 N4 C32 109.8(2) . . ?
C30 N4 C34 124.0(2) . . ?
C32 N4 C34 126.3(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
C1 C6 1.419(3) . ?
C1 C2 1.420(3) . ?
C1 P1 1.850(2) . ?
C2 C3 1.391(3) . ?
C2 C7 1.510(3) . ?
C3 C4 1.373(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.522(3) . ?
C7 C8 1.519(4) . ?
C7 C9 1.530(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.524(4) . ?
C10 C11 1.527(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.361(3) . ?
C13 N2 1.366(3) . ?
C13 P1 1.771(2) . ?
C14 C15 1.327(4) . ?
C14 N1 1.382(3) . ?
C14 H14 0.9500 . ?
C15 N2 1.390(3) . ?
C15 H15 0.9500 . ?
C16 N1 1.453(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N2 1.453(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.411(3) . ?
C18 C19 1.420(3) . ?
C18 P2 1.849(2) . ?
C19 C20 1.389(3) . ?
C19 C24 1.518(3) . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(3) . ?
C22 H22 0.9500 . ?
C23 C27 1.525(3) . ?
C24 C25 1.524(4) . ?
C24 C26 1.538(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.524(4) . ?
C27 C28 1.531(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N3 1.360(3) . ?
C30 N4 1.373(3) . ?
C30 P2 1.768(2) . ?
C31 C32 1.335(4) . ?
C31 N3 1.392(3) . ?
C31 H31 0.9500 . ?
C32 N4 1.384(3) . ?
C32 H32 0.9500 . ?
C33 N3 1.451(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N4 1.443(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C6 C1 C2 C3 0.2(3) . . . . ?
P1 C1 C2 C3 170.99(18) . . . . ?
C6 C1 C2 C7 -178.5(2) . . . . ?
P1 C1 C2 C7 -7.7(3) . . . . ?
C1 C2 C3 C4 -2.1(4) . . . . ?
C7 C2 C3 C4 176.7(2) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 -2.1(4) . . . . ?
C4 C5 C6 C10 179.3(2) . . . . ?
C2 C1 C6 C5 1.8(3) . . . . ?
P1 C1 C6 C5 -169.27(17) . . . . ?
C2 C1 C6 C10 -179.7(2) . . . . ?
P1 C1 C6 C10 9.2(3) . . . . ?
C3 C2 C7 C8 52.1(4) . . . . ?
C1 C2 C7 C8 -129.2(3) . . . . ?
C3 C2 C7 C9 -72.6(3) . . . . ?
C1 C2 C7 C9 106.1(3) . . . . ?
C5 C6 C10 C12 89.1(3) . . . . ?
C1 C6 C10 C12 -89.4(3) . . . . ?
C5 C6 C10 C11 -36.2(3) . . . . ?
C1 C6 C10 C11 145.3(2) . . . . ?
N1 C14 C15 N2 -0.1(3) . . . . ?
C23 C18 C19 C20 2.5(3) . . . . ?
P2 C18 C19 C20 -167.81(18) . . . . ?
C23 C18 C19 C24 -178.2(2) . . . . ?
P2 C18 C19 C24 11.4(3) . . . . ?
C18 C19 C20 C21 -1.3(4) . . . . ?
C24 C19 C20 C21 179.5(2) . . . . ?
C19 C20 C21 C22 -1.1(4) . . . . ?
C20 C21 C22 C23 2.3(4) . . . . ?
C21 C22 C23 C18 -1.0(4) . . . . ?
C21 C22 C23 C27 176.3(2) . . . . ?
C19 C18 C23 C22 -1.4(3) . . . . ?
P2 C18 C23 C22 168.54(19) . . . . ?
C19 C18 C23 C27 -178.5(2) . . . . ?
P2 C18 C23 C27 -8.6(3) . . . . ?
C20 C19 C24 C25 88.6(3) . . . . ?
C18 C19 C24 C25 -90.6(3) . . . . ?
C20 C19 C24 C26 -36.0(3) . . . . ?
C18 C19 C24 C26 144.7(2) . . . . ?
C22 C23 C27 C29 -71.2(3) . . . . ?
C18 C23 C27 C29 106.0(3) . . . . ?
C22 C23 C27 C28 51.3(3) . . . . ?
C18 C23 C27 C28 -131.5(3) . . . . ?
N3 C31 C32 N4 0.2(4) . . . . ?
N1 C13 P1 C1 -162.30(18) . . . . ?
N2 C13 P1 C1 20.6(3) . . . . ?
C6 C1 P1 C13 -121.46(17) . . . . ?
C2 C1 P1 C13 67.8(2) . . . . ?
N3 C30 P2 C18 25.6(3) . . . . ?
N4 C30 P2 C18 -159.44(19) . . . . ?
C23 C18 P2 C30 67.9(2) . . . . ?
C19 C18 P2 C30 -122.10(18) . . . . ?
N2 C13 N1 C14 0.5(3) . . . . ?
P1 C13 N1 C14 -177.38(19) . . . . ?
N2 C13 N1 C16 176.9(2) . . . . ?
P1 C13 N1 C16 -0.9(3) . . . . ?
C15 C14 N1 C13 -0.2(3) . . . . ?
C15 C14 N1 C16 -176.7(3) . . . . ?
N1 C13 N2 C15 -0.5(3) . . . . ?
P1 C13 N2 C15 177.0(2) . . . . ?
N1 C13 N2 C17 -166.8(3) . . . . ?
P1 C13 N2 C17 10.7(4) . . . . ?
C14 C15 N2 C13 0.4(3) . . . . ?
C14 C15 N2 C17 167.1(3) . . . . ?
N4 C30 N3 C31 -0.1(3) . . . . ?
P2 C30 N3 C31 175.4(2) . . . . ?
N4 C30 N3 C33 -169.2(2) . . . . ?
P2 C30 N3 C33 6.3(4) . . . . ?
C32 C31 N3 C30 -0.1(3) . . . . ?
C32 C31 N3 C33 169.3(3) . . . . ?
N3 C30 N4 C32 0.2(3) . . . . ?
P2 C30 N4 C32 -176.0(2) . . . . ?
N3 C30 N4 C34 179.3(2) . . . . ?
P2 C30 N4 C34 3.1(3) . . . . ?
C31 C32 N4 C30 -0.2(3) . . . . ?
C31 C32 N4 C34 -179.3(3) . . . . ?
