#------------------------------------------------------------------------------
#$Date: 2020-08-06 15:49:23 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126146.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_7126146
loop_
_publ_author_name
'Lundrigan, Travis'
'Tien, Chieh-Hung'
'Robertson, Katherine N.'
'Speed, Alexander W. H.'
_publ_section_title
;
 Air and water stable secondary phosphine oxides as diazaphospholene
 precatalysts.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8027
_journal_page_last               8030
_journal_paper_doi               10.1039/d0cc01072c
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H25 N2 O P, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C28 H29 N2 O2 P'
_chemical_formula_weight         456.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-02-05 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1724(2)
_cell_length_b                   11.6412(3)
_cell_length_c                   22.2670(6)
_cell_measurement_reflns_used    9518
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.3355
_cell_measurement_theta_min      3.7971
_cell_volume                     2377.62(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50273
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.580
_diffrn_reflns_theta_min         3.970
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       pyramidal
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 2136 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.060(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5094
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0365
_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)+(0.0249P)²+1.8200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                5069
_reflns_number_total             5094
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01072c2.cif
_cod_data_source_block           AS021B_Cu
_cod_depositor_comments          'Adding full bibliography for 7126146.cif.'
_cod_database_code               7126146
_shelx_shelxl_version_number     2018/1
_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   0.773
_shelx_estimated_absorpt_t_max   0.882
_diffrn_source_source            'microfocus sealed tube'
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'
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 0.61126(7) 0.33341(5) 0.19279(3) 0.01730(14) Uani 1 1 d . . . . .
H1P H 0.745(4) 0.311(3) 0.1987(15) 0.023(8) Uiso 1 1 d . . . . .
O1 O 0.5868(2) 0.45667(16) 0.20440(9) 0.0248(4) Uani 1 1 d . . . . .
N1 N 0.5238(2) 0.23514(19) 0.23351(10) 0.0195(5) Uani 1 1 d . . . . .
N2 N 0.5523(3) 0.2756(2) 0.12882(10) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.4342(3) 0.1646(2) 0.19772(12) 0.0221(5) Uani 1 1 d . . . . .
H1 H 0.369731 0.108105 0.213254 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4510(3) 0.1869(2) 0.13934(13) 0.0236(6) Uani 1 1 d . . . . .
H2 H 0.400308 0.147375 0.108381 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5183(3) 0.2343(2) 0.29989(12) 0.0204(5) Uani 1 1 d . . . . .
H3 H 0.490897 0.155063 0.313001 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4001(3) 0.3166(3) 0.32198(13) 0.0284(6) Uani 1 1 d . . . . .
H4A H 0.422922 0.394822 0.308662 0.043 Uiso 1 1 calc R U . . .
H4B H 0.395993 0.314551 0.365944 0.043 Uiso 1 1 calc R U . . .
H4C H 0.305564 0.293278 0.305495 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6709(3) 0.2590(2) 0.32319(12) 0.0197(5) Uani 1 1 d . . . . .
C6 C 0.7072(3) 0.3635(3) 0.34730(14) 0.0276(6) Uani 1 1 d . . . . .
H6 H 0.633548 0.420143 0.352101 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8518(4) 0.3891(3) 0.36525(16) 0.0357(7) Uani 1 1 d . . . . .
H7 H 0.873791 0.462125 0.381954 0.043 Uiso 1 1 calc R U . . .
C8 C 0.9590(4) 0.3096(3) 0.35868(16) 0.0363(8) Uani 1 1 d . . . . .
H8 H 1.055994 0.328221 0.370092 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9280(3) 0.1994(3) 0.33500(13) 0.0274(6) Uani 1 1 d . . . . .
C10 C 1.0375(4) 0.1151(3) 0.32838(15) 0.0344(7) Uani 1 1 d . . . . .
H10 H 1.134592 0.132178 0.340266 0.041 Uiso 1 1 calc R U . . .
C11 C 1.0061(4) 0.0094(3) 0.30514(17) 0.0358(7) Uani 1 1 d . . . . .
H11 H 1.081230 -0.046128 0.300667 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8626(4) -0.0174(3) 0.28783(13) 0.0288(6) Uani 1 1 d . . . . .
H12 H 0.841266 -0.091552 0.272271 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7534(3) 0.0619(2) 0.29312(12) 0.0225(6) Uani 1 1 d . . . . .
H13 H 0.657413 0.042688 0.280644 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7820(3) 0.1728(2) 0.31707(11) 0.0207(5) Uani 1 1 d . . . . .
C15 C 0.5912(3) 0.3101(2) 0.06768(12) 0.0198(5) Uani 1 1 d . . . . .
H15 H 0.616812 0.238589 0.045137 0.024 Uiso 1 1 calc R U . . .
C16 C 0.7262(3) 0.3863(3) 0.06792(13) 0.0259(6) Uani 1 1 d . . . . .
H16A H 0.706030 0.456398 0.090850 0.039 Uiso 1 1 calc R U . . .
H16B H 0.751876 0.406733 0.026550 0.039 Uiso 1 1 calc R U . . .
H16C H 0.807518 0.344886 0.086504 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4649(3) 0.3668(2) 0.03454(13) 0.0205(5) Uani 1 1 d . . . . .
C18 C 0.3582(3) 0.4249(2) 0.06504(13) 0.0244(6) Uani 1 1 d . . . . .
H18 H 0.362130 0.428154 0.107643 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2424(3) 0.4800(3) 0.03468(14) 0.0280(6) Uani 1 1 d . . . . .
H19 H 0.169659 0.519790 0.056818 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2353(3) 0.4760(3) -0.02676(14) 0.0264(6) Uani 1 1 d . . . . .
H20 H 0.156909 0.512656 -0.047033 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3439(3) 0.4178(2) -0.06035(13) 0.0226(6) Uani 1 1 d . . . . .
C22 C 0.3376(3) 0.4113(3) -0.12421(13) 0.0260(6) Uani 1 1 d . . . . .
H22 H 0.259885 0.447830 -0.144935 0.031 Uiso 1 1 calc R U . . .
C23 C 0.4414(3) 0.3535(3) -0.15613(13) 0.0272(6) Uani 1 1 d . . . . .
H23 H 0.435831 0.350704 -0.198707 0.033 Uiso 1 1 calc R U . . .
C24 C 0.5565(3) 0.2983(3) -0.12616(13) 0.0249(6) Uani 1 1 d . . . . .
H24 H 0.627801 0.257427 -0.148553 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5665(3) 0.3029(2) -0.06473(12) 0.0226(6) Uani 1 1 d . . . . .
H25 H 0.645624 0.265940 -0.045160 0.027 Uiso 1 1 calc R U . . .
C26 C 0.4606(3) 0.3621(2) -0.02981(12) 0.0197(5) Uani 1 1 d . . . . .
C27 C 0.487(3) 0.7113(18) 0.0238(10) 0.064(5) Uani 0.5 1 d . U P A -1
H27A H 0.581156 0.749835 0.029766 0.096 Uiso 0.5 1 calc R U P A -1
H27B H 0.496119 0.655060 -0.008747 0.096 Uiso 0.5 1 calc R U P A -1
H27C H 0.458931 0.671904 0.060917 0.096 Uiso 0.5 1 calc R U P A -1
O2 O 0.3873(8) 0.9021(5) 0.0069(3) 0.0687(18) Uani 0.5 1 d . . P A -1
O3 O 0.2417(6) 0.7499(5) -0.0039(3) 0.0514(14) Uani 0.5 1 d . . P A -1
C28 C 0.3714(11) 0.8001(7) 0.0074(3) 0.050(2) Uani 0.5 1 d . U P A -1
C29 C 0.1210(10) 0.8249(6) -0.0164(3) 0.0467(17) Uani 0.5 1 d . U P A -1
H29A H 0.129595 0.856304 -0.057521 0.056 Uiso 0.5 1 calc R U P A -1
H29B H 0.120503 0.889796 0.012339 0.056 Uiso 0.5 1 calc R U P A -1
C30 C -0.018(2) 0.7566(15) -0.0105(7) 0.044(3) Uani 0.5 1 d . U P A -1
H30A H -0.016440 0.692914 -0.039271 0.066 Uiso 0.5 1 calc R U P A -1
H30B H -0.101333 0.806406 -0.018731 0.066 Uiso 0.5 1 calc R U P A -1
H30C H -0.025227 0.725960 0.030398 0.066 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
O1 P1 N2 119.56(12) . . ?
O1 P1 N1 119.96(12) . . ?
N2 P1 N1 91.83(12) . . ?
O1 P1 H1P 109.3(15) . . ?
N2 P1 H1P 108.8(15) . . ?
N1 P1 H1P 105.7(15) . . ?
C1 N1 C3 122.8(2) . . ?
C1 N1 P1 111.90(18) . . ?
C3 N1 P1 124.40(18) . . ?
C2 N2 C15 121.1(2) . . ?
C2 N2 P1 111.59(18) . . ?
C15 N2 P1 127.27(19) . . ?
C2 C1 N1 111.8(2) . . ?
C2 C1 H1 124.1 . . ?
N1 C1 H1 124.1 . . ?
C1 C2 N2 112.3(2) . . ?
C1 C2 H2 123.8 . . ?
N2 C2 H2 123.8 . . ?
N1 C3 C5 108.0(2) . . ?
N1 C3 C4 110.0(2) . . ?
C5 C3 C4 115.1(2) . . ?
N1 C3 H3 107.8 . . ?
C5 C3 H3 107.8 . . ?
C4 C3 H3 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C14 119.0(3) . . ?
C6 C5 C3 121.7(3) . . ?
C14 C5 C3 119.2(2) . . ?
C5 C6 C7 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 C14 119.1(3) . . ?
C8 C9 C14 119.2(3) . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C9 118.3(3) . . ?
C13 C14 C5 122.6(2) . . ?
C9 C14 C5 119.1(3) . . ?
N2 C15 C16 110.8(2) . . ?
N2 C15 C17 112.6(2) . . ?
C16 C15 C17 111.6(2) . . ?
N2 C15 H15 107.2 . . ?
C16 C15 H15 107.2 . . ?
C17 C15 H15 107.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C26 119.6(3) . . ?
C18 C17 C15 121.1(3) . . ?
C26 C17 C15 119.2(3) . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C26 119.6(3) . . ?
C20 C21 C22 121.6(3) . . ?
C26 C21 C22 118.8(3) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.3(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 118.2(3) . . ?
C25 C26 C17 123.1(3) . . ?
C21 C26 C17 118.7(3) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 O3 C29 116.9(6) . . ?
O2 C28 O3 122.4(9) . . ?
O2 C28 C27 126.2(13) . . ?
O3 C28 C27 111.4(11) . . ?
O3 C29 C30 108.3(9) . . ?
O3 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
O3 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
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 . . ?
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 O1 1.475(2) . ?
P1 N2 1.666(2) . ?
P1 N1 1.666(2) . ?
P1 H1P 1.26(3) . ?
N1 C1 1.409(3) . ?
N1 C3 1.479(3) . ?
N2 C2 1.409(4) . ?
N2 C15 1.463(3) . ?
C1 C2 1.334(4) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C5 1.520(4) . ?
C3 C4 1.528(4) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.370(4) . ?
C5 C14 1.437(4) . ?
C6 C7 1.417(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.358(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(5) . ?
C9 C14 1.431(4) . ?
C10 C11 1.366(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.407(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.367(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.421(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.523(4) . ?
C15 C17 1.524(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.370(4) . ?
C17 C26 1.435(4) . ?
C18 C19 1.413(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.418(4) . ?
C20 H20 0.9500 . ?
C21 C26 1.425(4) . ?
C21 C22 1.425(4) . ?
C22 C23 1.365(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.422(4) . ?
C25 H25 0.9500 . ?
C27 C28 1.53(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O2 C28 1.196(10) . ?
O3 C28 1.350(10) . ?
O3 C29 1.436(10) . ?
C29 C30 1.51(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
O1 P1 N1 C1 119.1(2) . . . . ?
N2 P1 N1 C1 -6.9(2) . . . . ?
O1 P1 N1 C3 -50.3(3) . . . . ?
N2 P1 N1 C3 -176.4(2) . . . . ?
O1 P1 N2 C2 -119.8(2) . . . . ?
N1 P1 N2 C2 6.5(2) . . . . ?
O1 P1 N2 C15 58.1(3) . . . . ?
N1 P1 N2 C15 -175.5(2) . . . . ?
C3 N1 C1 C2 175.2(2) . . . . ?
P1 N1 C1 C2 5.6(3) . . . . ?
N1 C1 C2 N2 -0.7(3) . . . . ?
C15 N2 C2 C1 177.4(2) . . . . ?
P1 N2 C2 C1 -4.5(3) . . . . ?
C1 N1 C3 C5 147.4(2) . . . . ?
P1 N1 C3 C5 -44.3(3) . . . . ?
C1 N1 C3 C4 -86.2(3) . . . . ?
P1 N1 C3 C4 82.1(3) . . . . ?
N1 C3 C5 C6 105.5(3) . . . . ?
C4 C3 C5 C6 -17.9(4) . . . . ?
N1 C3 C5 C14 -71.4(3) . . . . ?
C4 C3 C5 C14 165.3(2) . . . . ?
C14 C5 C6 C7 1.2(4) . . . . ?
C3 C5 C6 C7 -175.6(3) . . . . ?
C5 C6 C7 C8 0.2(5) . . . . ?
C6 C7 C8 C9 -1.3(5) . . . . ?
C7 C8 C9 C10 -179.3(3) . . . . ?
C7 C8 C9 C14 1.0(5) . . . . ?
C8 C9 C10 C11 -179.6(3) . . . . ?
C14 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 C9 0.5(4) . . . . ?
C12 C13 C14 C5 179.7(3) . . . . ?
C10 C9 C14 C13 -0.1(4) . . . . ?
C8 C9 C14 C13 179.6(3) . . . . ?
C10 C9 C14 C5 -179.3(3) . . . . ?
C8 C9 C14 C5 0.4(4) . . . . ?
C6 C5 C14 C13 179.3(3) . . . . ?
C3 C5 C14 C13 -3.7(4) . . . . ?
C6 C5 C14 C9 -1.5(4) . . . . ?
C3 C5 C14 C9 175.4(2) . . . . ?
C2 N2 C15 C16 -166.8(2) . . . . ?
P1 N2 C15 C16 15.5(3) . . . . ?
C2 N2 C15 C17 67.6(3) . . . . ?
P1 N2 C15 C17 -110.2(2) . . . . ?
N2 C15 C17 C18 27.9(4) . . . . ?
C16 C15 C17 C18 -97.3(3) . . . . ?
N2 C15 C17 C26 -154.1(2) . . . . ?
C16 C15 C17 C26 80.7(3) . . . . ?
C26 C17 C18 C19 0.5(4) . . . . ?
C15 C17 C18 C19 178.5(3) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C19 C20 C21 C26 0.5(4) . . . . ?
C19 C20 C21 C22 179.2(3) . . . . ?
C20 C21 C22 C23 -179.0(3) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C24 C25 C26 C17 178.4(3) . . . . ?
C20 C21 C26 C25 179.0(3) . . . . ?
C22 C21 C26 C25 0.3(4) . . . . ?
C20 C21 C26 C17 0.0(4) . . . . ?
C22 C21 C26 C17 -178.7(3) . . . . ?
C18 C17 C26 C25 -179.5(3) . . . . ?
C15 C17 C26 C25 2.5(4) . . . . ?
C18 C17 C26 C21 -0.5(4) . . . . ?
C15 C17 C26 C21 -178.5(2) . . . . ?
C29 O3 C28 O2 -0.4(12) . . . . ?
C29 O3 C28 C27 176.4(11) . . . . ?
C28 O3 C29 C30 -164.4(9) . . . . ?
