#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:02:34 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705204.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_7705204
loop_
_publ_author_name
'Siewert, Jan-Erik'
'Schumann, André'
'Fischer, Malte'
'Schmidt, Christoph'
'Taeufer, Tobias'
'Hering-Junghans, Christian'
_publ_section_title
;
 Terphenyl(bisamino)phosphines: electron-rich ligands for gold-catalysis.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12354
_journal_page_last               12364
_journal_paper_doi               10.1039/d0dt02435j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C32 H45 N2 P'
_chemical_formula_sum            'C32 H45 N2 P'
_chemical_formula_weight         488.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.060(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0504(11)
_cell_length_b                   26.005(3)
_cell_length_c                   12.5474(15)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.24
_cell_measurement_theta_min      2.26
_cell_volume                     2930.7(6)
_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    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            71594
_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         29.500
_diffrn_reflns_theta_min         1.566
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.468
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         8177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0426
_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)+(0.0664P)²+1.0117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6709
_reflns_number_total             8177
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02435j2.cif
_cod_data_source_block           ax1336_TerP(NEt2)2_cmp1b
_cod_depositor_comments
'Adding full bibliography for 7705201--7705209.cif.'
_cod_original_cell_volume        2930.8(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705204
_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   0.947
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
P1 P 0.12357(3) 0.15368(2) 0.20625(2) 0.02352(9) Uani 1 1 d . . . . .
N1 N 0.08019(11) 0.21466(4) 0.16530(8) 0.0238(2) Uani 1 1 d . . . . .
N2 N 0.05578(15) 0.11290(5) 0.10678(9) 0.0362(3) Uani 1 1 d . . . . .
C1 C 0.00588(12) 0.13546(4) 0.31194(9) 0.0189(2) Uani 1 1 d . . . . .
C2 C -0.11493(12) 0.16189(4) 0.34831(9) 0.0202(2) Uani 1 1 d . . . . .
C3 C -0.18368(14) 0.14187(5) 0.43339(10) 0.0261(2) Uani 1 1 d . . . . .
H3 H -0.2664 0.1596 0.4557 0.031 Uiso 1 1 calc R U . . .
C4 C -0.13490(14) 0.09716(5) 0.48593(10) 0.0285(3) Uani 1 1 d . . . . .
H4 H -0.1848 0.0837 0.5421 0.034 Uiso 1 1 calc R U . . .
C5 C -0.01167(14) 0.07247(4) 0.45481(10) 0.0254(2) Uani 1 1 d . . . . .
H5 H 0.0253 0.0424 0.4921 0.030 Uiso 1 1 calc R U . . .
C6 C 0.05934(12) 0.09074(4) 0.36988(9) 0.0203(2) Uani 1 1 d . . . . .
C7 C -0.17550(12) 0.21296(4) 0.30912(8) 0.0199(2) Uani 1 1 d . . . . .
C8 C -0.10170(13) 0.25772(4) 0.34907(9) 0.0226(2) Uani 1 1 d . . . . .
C9 C -0.16408(14) 0.30547(5) 0.32115(10) 0.0261(2) Uani 1 1 d . . . . .
H9 H -0.1132 0.3357 0.3475 0.031 Uiso 1 1 calc R U . . .
C10 C -0.29917(14) 0.31005(5) 0.25556(10) 0.0265(2) Uani 1 1 d . . . . .
C11 C -0.37233(13) 0.26541(5) 0.21959(9) 0.0248(2) Uani 1 1 d . . . . .
H11 H -0.4654 0.2680 0.1758 0.030 Uiso 1 1 calc R U . . .
C12 C -0.31405(12) 0.21673(5) 0.24544(9) 0.0221(2) Uani 1 1 d . . . . .
C13 C 0.04229(15) 0.25402(5) 0.42330(10) 0.0295(3) Uani 1 1 d . . . . .
H13A H 0.0746 0.2885 0.4473 0.044 Uiso 1 1 calc R U . . .
H13B H 0.1188 0.2382 0.3851 0.044 Uiso 1 1 calc R U . . .
H13C H 0.0270 0.2329 0.4857 0.044 Uiso 1 1 calc R U . . .
C14 C -0.36641(17) 0.36193(5) 0.22638(13) 0.0378(3) Uani 1 1 d . . . . .
H14A H -0.3788 0.3660 0.1481 0.057 Uiso 1 1 calc R U . . .
H14B H -0.3005 0.3890 0.2593 0.057 Uiso 1 1 calc R U . . .
H14C H -0.4637 0.3646 0.2527 0.057 Uiso 1 1 calc R U . . .
C15 C -0.40143(14) 0.16994(5) 0.20478(11) 0.0306(3) Uani 1 1 d . . . . .
H15A H -0.5034 0.1727 0.2229 0.046 Uiso 1 1 calc R U . . .
H15B H -0.3542 0.1391 0.2384 0.046 Uiso 1 1 calc R U . . .
H15C H -0.4035 0.1676 0.1267 0.046 Uiso 1 1 calc R U . . .
C16 C 0.19581(13) 0.06138(4) 0.34913(9) 0.0223(2) Uani 1 1 d . . . . .
C17 C 0.18226(15) 0.01241(4) 0.30194(10) 0.0265(2) Uani 1 1 d . . . . .
C18 C 0.31077(17) -0.01603(5) 0.29203(12) 0.0360(3) Uani 1 1 d . . . . .
H18 H 0.3013 -0.0490 0.2593 0.043 Uiso 1 1 calc R U . . .
C19 C 0.45124(17) 0.00233(6) 0.32830(13) 0.0401(3) Uani 1 1 d . . . . .
C20 C 0.46243(15) 0.05029(6) 0.37714(12) 0.0363(3) Uani 1 1 d . . . . .
H20 H 0.5583 0.0633 0.4030 0.044 Uiso 1 1 calc R U . . .
C21 C 0.33770(14) 0.07994(5) 0.38936(10) 0.0275(2) Uani 1 1 d . . . . .
C22 C 0.03297(16) -0.01091(5) 0.26370(11) 0.0336(3) Uani 1 1 d . . . . .
H22A H 0.0357 -0.0264 0.1928 0.050 Uiso 1 1 calc R U . . .
H22B H -0.0436 0.0159 0.2588 0.050 Uiso 1 1 calc R U . . .
H22C H 0.0095 -0.0374 0.3146 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5893(2) -0.02885(8) 0.31603(19) 0.0645(6) Uani 1 1 d . . . . .
H23A H 0.5619 -0.0650 0.3042 0.097 Uiso 1 1 calc R U . . .
H23B H 0.6601 -0.0257 0.3814 0.097 Uiso 1 1 calc R U . . .
H23C H 0.6354 -0.0160 0.2545 0.097 Uiso 1 1 calc R U . . .
C24 C 0.35734(16) 0.13065(5) 0.44720(12) 0.0348(3) Uani 1 1 d . . . . .
H24A H 0.4579 0.1326 0.4861 0.052 Uiso 1 1 calc R U . . .
H24B H 0.2839 0.1336 0.4981 0.052 Uiso 1 1 calc R U . . .
H24C H 0.3430 0.1588 0.3950 0.052 Uiso 1 1 calc R U . . .
C25 C 0.21051(14) 0.24856(5) 0.16348(11) 0.0309(3) Uani 1 1 d . . . . .
H25A H 0.2458 0.2460 0.0920 0.037 Uiso 1 1 calc R U . . .
H25B H 0.2916 0.2361 0.2175 0.037 Uiso 1 1 calc R U . . .
C26 C 0.18006(17) 0.30467(6) 0.18631(13) 0.0382(3) Uani 1 1 d . . . . .
H26A H 0.1056 0.3182 0.1299 0.057 Uiso 1 1 calc R U . . .
H26B H 0.2724 0.3244 0.1877 0.057 Uiso 1 1 calc R U . . .
H26C H 0.1424 0.3076 0.2560 0.057 Uiso 1 1 calc R U . . .
C27 C -0.04846(13) 0.22807(5) 0.08771(9) 0.0241(2) Uani 1 1 d . . . . .
H27A H -0.0878 0.2617 0.1080 0.029 Uiso 1 1 calc R U . . .
H27B H -0.1275 0.2021 0.0922 0.029 Uiso 1 1 calc R U . . .
C28 C -0.01422(15) 0.23104(6) -0.02838(10) 0.0324(3) Uani 1 1 d . . . . .
H28A H 0.0549 0.2595 -0.0357 0.049 Uiso 1 1 calc R U . . .
H28B H -0.1067 0.2369 -0.0762 0.049 Uiso 1 1 calc R U . . .
H28C H 0.0312 0.1987 -0.0477 0.049 Uiso 1 1 calc R U . . .
C29 C -0.0928(2) 0.09115(6) 0.08560(12) 0.0478(4) Uani 1 1 d . . . . .
H29A H -0.1497 0.1017 0.1445 0.057 Uiso 1 1 calc R U . . .
H29B H -0.0837 0.0532 0.0886 0.057 Uiso 1 1 calc R U . . .
C30 C -0.1836(2) 0.10555(7) -0.02082(13) 0.0525(4) Uani 1 1 d . . . . .
H30A H -0.1994 0.1428 -0.0235 0.079 Uiso 1 1 calc R U . . .
H30B H -0.2801 0.0880 -0.0269 0.079 Uiso 1 1 calc R U . . .
H30C H -0.1297 0.0950 -0.0804 0.079 Uiso 1 1 calc R U . . .
C31A C 0.1737(4) 0.10597(14) 0.03006(19) 0.0425(8) Uani 0.646(6) 1 d . . P A 1
H31A H 0.1264 0.1108 -0.0447 0.051 Uiso 0.646(6) 1 calc R U P A 1
H31B H 0.2511 0.1328 0.0453 0.051 Uiso 0.646(6) 1 calc R U P A 1
C32A C 0.2453(6) 0.05431(19) 0.0402(4) 0.091(2) Uani 0.646(6) 1 d . . P A 1
H32A H 0.3195 0.0517 -0.0102 0.137 Uiso 0.646(6) 1 calc R U P A 1
H32B H 0.2941 0.0496 0.1137 0.137 Uiso 0.646(6) 1 calc R U P A 1
H32C H 0.1693 0.0277 0.0237 0.137 Uiso 0.646(6) 1 calc R U P A 1
C31B C 0.1324(6) 0.0789(2) 0.0416(4) 0.0386(13) Uani 0.354(6) 1 d . . P A 2
H31C H 0.0944 0.0839 -0.0350 0.046 Uiso 0.354(6) 1 calc R U P A 2
H31D H 0.1138 0.0428 0.0608 0.046 Uiso 0.354(6) 1 calc R U P A 2
C32B C 0.2950(5) 0.0896(3) 0.0589(4) 0.0463(16) Uani 0.354(6) 1 d . . P A 2
H32D H 0.3465 0.0663 0.0143 0.069 Uiso 0.354(6) 1 calc R U P A 2
H32E H 0.3131 0.1253 0.0390 0.069 Uiso 0.354(6) 1 calc R U P A 2
H32F H 0.3326 0.0842 0.1347 0.069 Uiso 0.354(6) 1 calc R U P A 2
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
N2 P1 N1 108.19(6) . . ?
N2 P1 C1 100.28(6) . . ?
N1 P1 C1 108.79(5) . . ?
C27 N1 C25 114.78(9) . . ?
C27 N1 P1 123.96(8) . . ?
C25 N1 P1 114.04(8) . . ?
C31B N2 C29 99.0(3) . . ?
C29 N2 C31A 122.63(18) . . ?
C31B N2 P1 130.3(2) . . ?
C29 N2 P1 128.44(10) . . ?
C31A N2 P1 108.62(17) . . ?
C2 C1 C6 117.37(10) . . ?
C2 C1 P1 129.73(8) . . ?
C6 C1 P1 112.54(8) . . ?
C3 C2 C1 119.93(10) . . ?
C3 C2 C7 113.66(10) . . ?
C1 C2 C7 126.29(10) . . ?
C4 C3 C2 122.05(11) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.49(11) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 121.39(11) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.60(10) . . ?
C5 C6 C16 115.18(10) . . ?
C1 C6 C16 124.17(10) . . ?
C8 C7 C12 119.84(10) . . ?
C8 C7 C2 118.66(10) . . ?
C12 C7 C2 120.92(10) . . ?
C9 C8 C7 119.33(11) . . ?
C9 C8 C13 120.35(11) . . ?
C7 C8 C13 120.31(10) . . ?
C8 C9 C10 121.66(11) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 118.10(11) . . ?
C11 C10 C14 120.59(12) . . ?
C9 C10 C14 121.29(12) . . ?
C10 C11 C12 122.23(11) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 118.77(11) . . ?
C11 C12 C15 119.14(11) . . ?
C7 C12 C15 122.08(11) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.44(11) . . ?
C17 C16 C6 120.23(10) . . ?
C21 C16 C6 119.83(10) . . ?
C18 C17 C16 119.17(12) . . ?
C18 C17 C22 118.90(12) . . ?
C16 C17 C22 121.92(11) . . ?
C19 C18 C17 122.04(13) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 118.04(13) . . ?
C18 C19 C23 121.28(16) . . ?
C20 C19 C23 120.67(16) . . ?
C19 C20 C21 122.05(13) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 119.20(12) . . ?
C20 C21 C24 119.30(12) . . ?
C16 C21 C24 121.49(11) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 114.04(11) . . ?
N1 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
N1 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 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 . . ?
N1 C27 C28 114.06(10) . . ?
N1 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
N1 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
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 . . ?
N2 C29 C30 116.84(15) . . ?
N2 C29 H29A 108.1 . . ?
C30 C29 H29A 108.1 . . ?
N2 C29 H29B 108.1 . . ?
C30 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32A C31A N2 112.4(3) . . ?
C32A C31A H31A 109.1 . . ?
N2 C31A H31A 109.1 . . ?
C32A C31A H31B 109.1 . . ?
N2 C31A H31B 109.1 . . ?
H31A C31A H31B 107.8 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N2 C31B C32B 109.9(4) . . ?
N2 C31B H31C 109.7 . . ?
C32B C31B H31C 109.7 . . ?
N2 C31B H31D 109.7 . . ?
C32B C31B H31D 109.7 . . ?
H31C C31B H31D 108.2 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
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
P1 N2 1.6942(12) . ?
P1 N1 1.6981(11) . ?
P1 C1 1.8613(11) . ?
N1 C27 1.4651(15) . ?
N1 C25 1.4749(16) . ?
N2 C31B 1.438(4) . ?
N2 C29 1.453(2) . ?
N2 C31A 1.533(3) . ?
C1 C2 1.4138(15) . ?
C1 C6 1.4243(15) . ?
C2 C3 1.4004(16) . ?
C2 C7 1.4968(15) . ?
C3 C4 1.3819(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3840(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3938(16) . ?
C5 H5 0.9500 . ?
C6 C16 1.5018(16) . ?
C7 C8 1.4033(16) . ?
C7 C12 1.4050(16) . ?
C8 C9 1.3910(16) . ?
C8 C13 1.5089(17) . ?
C9 C10 1.3925(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.3843(18) . ?
C10 C14 1.5067(17) . ?
C11 C12 1.3943(16) . ?
C11 H11 0.9500 . ?
C12 C15 1.5058(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 C17 1.4034(16) . ?
C16 C21 1.4062(17) . ?
C17 C18 1.3966(18) . ?
C17 C22 1.5047(19) . ?
C18 C19 1.382(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(2) . ?
C19 C23 1.513(2) . ?
C20 C21 1.3910(19) . ?
C20 H20 0.9500 . ?
C21 C24 1.5054(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.519(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.5280(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.526(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31A C32A 1.490(5) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C31B C32B 1.487(8) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 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
N2 P1 N1 C27 27.13(11) . . . . ?
C1 P1 N1 C27 -80.94(10) . . . . ?
N2 P1 N1 C25 -121.50(9) . . . . ?
C1 P1 N1 C25 130.43(9) . . . . ?
N1 P1 N2 C31B 115.3(4) . . . . ?
C1 P1 N2 C31B -130.9(4) . . . . ?
N1 P1 N2 C29 -85.37(13) . . . . ?
C1 P1 N2 C29 28.47(13) . . . . ?
N1 P1 N2 C31A 88.28(14) . . . . ?
C1 P1 N2 C31A -157.88(13) . . . . ?
N2 P1 C1 C2 -105.61(11) . . . . ?
N1 P1 C1 C2 7.77(12) . . . . ?
N2 P1 C1 C6 81.54(9) . . . . ?
N1 P1 C1 C6 -165.08(8) . . . . ?
C6 C1 C2 C3 -4.39(16) . . . . ?
P1 C1 C2 C3 -176.96(9) . . . . ?
C6 C1 C2 C7 171.46(10) . . . . ?
P1 C1 C2 C7 -1.11(17) . . . . ?
C1 C2 C3 C4 1.67(18) . . . . ?
C7 C2 C3 C4 -174.68(11) . . . . ?
C2 C3 C4 C5 1.81(19) . . . . ?
C3 C4 C5 C6 -2.41(19) . . . . ?
C4 C5 C6 C1 -0.45(18) . . . . ?
C4 C5 C6 C16 177.13(11) . . . . ?
C2 C1 C6 C5 3.83(16) . . . . ?
P1 C1 C6 C5 177.64(9) . . . . ?
C2 C1 C6 C16 -173.52(10) . . . . ?
P1 C1 C6 C16 0.29(14) . . . . ?
C3 C2 C7 C8 95.72(13) . . . . ?
C1 C2 C7 C8 -80.36(14) . . . . ?
C3 C2 C7 C12 -75.57(14) . . . . ?
C1 C2 C7 C12 108.35(13) . . . . ?
C12 C7 C8 C9 -2.72(16) . . . . ?
C2 C7 C8 C9 -174.11(10) . . . . ?
C12 C7 C8 C13 176.08(11) . . . . ?
C2 C7 C8 C13 4.69(16) . . . . ?
C7 C8 C9 C10 0.85(18) . . . . ?
C13 C8 C9 C10 -177.95(11) . . . . ?
C8 C9 C10 C11 1.03(18) . . . . ?
C8 C9 C10 C14 179.57(11) . . . . ?
C9 C10 C11 C12 -1.06(17) . . . . ?
C14 C10 C11 C12 -179.61(11) . . . . ?
C10 C11 C12 C7 -0.78(17) . . . . ?
C10 C11 C12 C15 178.99(11) . . . . ?
C8 C7 C12 C11 2.68(16) . . . . ?
C2 C7 C12 C11 173.86(10) . . . . ?
C8 C7 C12 C15 -177.09(11) . . . . ?
C2 C7 C12 C15 -5.90(16) . . . . ?
C5 C6 C16 C17 73.23(14) . . . . ?
C1 C6 C16 C17 -109.29(13) . . . . ?
C5 C6 C16 C21 -98.60(13) . . . . ?
C1 C6 C16 C21 78.88(15) . . . . ?
C21 C16 C17 C18 -2.58(18) . . . . ?
C6 C16 C17 C18 -174.44(11) . . . . ?
C21 C16 C17 C22 176.12(11) . . . . ?
C6 C16 C17 C22 4.26(17) . . . . ?
C16 C17 C18 C19 0.7(2) . . . . ?
C22 C17 C18 C19 -178.05(13) . . . . ?
C17 C18 C19 C20 0.9(2) . . . . ?
C17 C18 C19 C23 -179.48(15) . . . . ?
C18 C19 C20 C21 -0.5(2) . . . . ?
C23 C19 C20 C21 179.82(15) . . . . ?
C19 C20 C21 C16 -1.4(2) . . . . ?
C19 C20 C21 C24 177.47(13) . . . . ?
C17 C16 C21 C20 2.90(18) . . . . ?
C6 C16 C21 C20 174.79(11) . . . . ?
C17 C16 C21 C24 -175.90(11) . . . . ?
C6 C16 C21 C24 -4.00(17) . . . . ?
C27 N1 C25 C26 59.41(15) . . . . ?
P1 N1 C25 C26 -148.98(10) . . . . ?
C25 N1 C27 C28 55.29(15) . . . . ?
P1 N1 C27 C28 -93.14(12) . . . . ?
C31B N2 C29 C30 -78.8(3) . . . . ?
C31A N2 C29 C30 -55.8(2) . . . . ?
P1 N2 C29 C30 117.03(15) . . . . ?
C29 N2 C31A C32A -78.3(4) . . . . ?
P1 N2 C31A C32A 107.6(4) . . . . ?
C29 N2 C31B C32B -173.7(5) . . . . ?
P1 N2 C31B C32B -9.9(7) . . . . ?
