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#$Date: 2024-08-05 20:16:31 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/32/7133217.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_7133217
loop_
_publ_author_name
'Hu, Lei'
'Chakraborty, Sayandip'
'Tumanov, Nikolay'
'Wouters, Johan'
'Robiette, Raphaël'
'Berionni, Guillaume'
_publ_section_title
;
 Regulating iminophosphorane PN bond reactivity through geometric
 constraints with cage-shaped triarylphosphines.
;
_journal_issue                   55
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7073
_journal_page_last               7076
_journal_paper_doi               10.1039/d4cc01868k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C31 H30 N P'
_chemical_formula_sum            'C31 H30 N P'
_chemical_formula_weight         447.53
_chemical_name_common
'N-(ortho diisopropylphenyl)-5λ⁵-9-phosphatriptycene-imine'
_chemical_name_systematic
'N-(ortho diisopropylphenyl)-5λ⁵-9-phosphatriptycene-imine'
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-10 deposited with the CCDC.	2024-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4144(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0484(3)
_cell_length_b                   18.3060(6)
_cell_length_c                   14.4219(4)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.7521
_cell_measurement_theta_min      3.9021
_cell_volume                     2388.78(13)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Mercury 4.0 (Macrae et al, 2020)'
_computing_publication_material  'enCIFer (Allen et al, 2004)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω-scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23060
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        66.763
_diffrn_reflns_theta_max         66.763
_diffrn_reflns_theta_min         3.902
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0776
_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)+(0.0198P)²+7.5014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3529
_reflns_number_total             4145
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01868k2.cif
_cod_data_source_block           nt1400_SMC190_cryst2_full_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133202--7133219.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133217
_shelx_shelxl_version_number     2019/3
_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   0.803
_shelx_estimated_absorpt_t_max   0.977
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 0.60196(11) 0.32340(6) 0.65652(6) 0.0268(2) Uani 1 1 d . . . . .
N1 N 0.4815(4) 0.2659(2) 0.6560(2) 0.0359(8) Uani 1 1 d D . . . .
C1 C 0.7967(4) 0.3007(2) 0.6694(2) 0.0241(8) Uani 1 1 d . . . . .
C2 C 0.8540(4) 0.2307(2) 0.6799(2) 0.0277(8) Uani 1 1 d . . . . .
H2 H 0.790406 0.189561 0.683940 0.033 Uiso 1 1 calc R U . . .
C3 C 1.0064(5) 0.2225(2) 0.6844(3) 0.0354(9) Uani 1 1 d . . . . .
H3 H 1.047954 0.175197 0.691963 0.042 Uiso 1 1 calc R U . . .
C4 C 1.0977(4) 0.2824(2) 0.6781(3) 0.0350(9) Uani 1 1 d . . . . .
H4 H 1.201763 0.275787 0.680281 0.042 Uiso 1 1 calc R U . . .
C5 C 1.0402(4) 0.3520(2) 0.6686(2) 0.0313(9) Uani 1 1 d . . . . .
H5 H 1.104348 0.393007 0.665370 0.038 Uiso 1 1 calc R U . . .
C6 C 0.8886(4) 0.3616(2) 0.6638(2) 0.0267(8) Uani 1 1 d . . . . .
C7 C 0.8152(4) 0.4361(2) 0.6514(2) 0.0300(9) Uani 1 1 d . . . . .
H7 H 0.890939 0.475801 0.649174 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7059(5) 0.4491(2) 0.7308(2) 0.0340(9) Uani 1 1 d . . . . .
C9 C 0.7120(5) 0.5086(2) 0.7896(3) 0.0411(11) Uani 1 1 d . . . . .
H9 H 0.789691 0.543250 0.784385 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6034(6) 0.5174(3) 0.8564(3) 0.0469(12) Uani 1 1 d . . . . .
H10 H 0.607295 0.558294 0.896910 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4906(6) 0.4676(3) 0.8647(3) 0.0488(12) Uani 1 1 d . . . . .
H11 H 0.416391 0.474803 0.910010 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4844(5) 0.4066(3) 0.8071(3) 0.0418(11) Uani 1 1 d . . . . .
H12 H 0.407368 0.371714 0.813199 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5934(5) 0.3977(2) 0.7404(2) 0.0322(9) Uani 1 1 d . . . . .
C14 C 0.6145(4) 0.3805(2) 0.5547(2) 0.0301(9) Uani 1 1 d . . . . .
C15 C 0.5249(5) 0.3758(3) 0.4770(3) 0.0387(10) Uani 1 1 d . . . . .
H15 H 0.450315 0.339400 0.472978 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5452(6) 0.4256(3) 0.4041(3) 0.0468(13) Uani 1 1 d . . . . .
H16 H 0.484621 0.422708 0.350176 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6524(6) 0.4781(3) 0.4107(3) 0.0485(13) Uani 1 1 d . . . . .
H17 H 0.664832 0.511716 0.361144 0.058 Uiso 1 1 calc R U . . .
C18 C 0.7434(6) 0.4832(2) 0.4886(3) 0.0435(11) Uani 1 1 d . . . . .
H18 H 0.817938 0.519702 0.492205 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7236(5) 0.4341(2) 0.5613(2) 0.0328(9) Uani 1 1 d . . . . .
C20A C 0.460(5) 0.1890(8) 0.6633(11) 0.035(4) Uani 0.467(12) 1 d D U P A 1
C21A C 0.455(6) 0.1574(15) 0.7530(12) 0.043(5) Uani 0.467(12) 1 d D U P A 1
C22A C 0.416(4) 0.0853(14) 0.7643(13) 0.047(4) Uani 0.467(12) 1 d D U P A 1
H22A H 0.395581 0.067559 0.824759 0.056 Uiso 0.467(12) 1 calc R U P A 1
C23A C 0.405(2) 0.0368(9) 0.6875(11) 0.045(4) Uani 0.467(12) 1 d D U P A 1
H23A H 0.388405 -0.013968 0.696349 0.054 Uiso 0.467(12) 1 calc R U P A 1
C24A C 0.4208(17) 0.0656(8) 0.5999(10) 0.047(4) Uani 0.467(12) 1 d D U P A 1
H24A H 0.403641 0.035362 0.547394 0.056 Uiso 0.467(12) 1 calc R U P A 1
C25A C 0.4607(15) 0.1379(7) 0.5867(8) 0.038(3) Uani 0.467(12) 1 d D U P A 1
C26A C 0.4778(18) 0.1671(8) 0.4887(8) 0.055(3) Uani 0.467(12) 1 d D U P A 1
H26A H 0.530313 0.215079 0.492623 0.066 Uiso 0.467(12) 1 calc R U P A 1
C27A C 0.5675(17) 0.1172(7) 0.4285(8) 0.079(5) Uani 0.467(12) 1 d D . P A 1
H27A H 0.507324 0.075042 0.410184 0.118 Uiso 0.467(12) 1 calc R U P A 1
H27B H 0.654697 0.100390 0.463095 0.118 Uiso 0.467(12) 1 calc R U P A 1
H27C H 0.599008 0.143678 0.372990 0.118 Uiso 0.467(12) 1 calc R U P A 1
C28A C 0.3267(17) 0.1804(10) 0.4456(10) 0.077(4) Uani 0.467(12) 1 d D U P A 1
H28A H 0.338386 0.202896 0.384437 0.115 Uiso 0.467(12) 1 calc R U P A 1
H28B H 0.269780 0.213150 0.485572 0.115 Uiso 0.467(12) 1 calc R U P A 1
H28C H 0.274334 0.133828 0.439033 0.115 Uiso 0.467(12) 1 calc R U P A 1
C20B C 0.465(5) 0.1921(6) 0.6761(10) 0.042(4) Uani 0.533(12) 1 d D U P A 2
C21B C 0.469(5) 0.1626(12) 0.7660(11) 0.041(3) Uani 0.533(12) 1 d D U P A 2
C22B C 0.434(4) 0.0900(13) 0.7777(12) 0.057(5) Uani 0.533(12) 1 d D U P A 2
H22B H 0.456238 0.065920 0.834479 0.069 Uiso 0.533(12) 1 calc R U P A 2
C23B C 0.365(2) 0.0519(9) 0.7044(11) 0.055(4) Uani 0.533(12) 1 d D U P A 2
H23B H 0.319120 0.006206 0.716278 0.066 Uiso 0.533(12) 1 calc R U P A 2
C24B C 0.3634(15) 0.0797(7) 0.6160(10) 0.049(3) Uani 0.533(12) 1 d D U P A 2
H24B H 0.332828 0.049673 0.565612 0.059 Uiso 0.533(12) 1 calc R U P A 2
C25B C 0.4057(13) 0.1509(7) 0.5998(7) 0.037(3) Uani 0.533(12) 1 d D U P A 2
C26B C 0.4061(17) 0.1817(8) 0.5025(7) 0.061(3) Uani 0.533(12) 1 d D U P A 2
H26B H 0.378475 0.234412 0.507265 0.073 Uiso 0.533(12) 1 calc R U P A 2
C27B C 0.5593(14) 0.1784(8) 0.4585(7) 0.076(4) Uani 0.533(12) 1 d D U P A 2
H27D H 0.552477 0.194174 0.393714 0.115 Uiso 0.533(12) 1 calc R U P A 2
H27E H 0.596559 0.128154 0.461188 0.115 Uiso 0.533(12) 1 calc R U P A 2
H27F H 0.626915 0.210702 0.492501 0.115 Uiso 0.533(12) 1 calc R U P A 2
C28B C 0.2921(19) 0.1453(8) 0.4393(10) 0.093(5) Uani 0.533(12) 1 d D U P A 2
H28D H 0.281043 0.173833 0.382220 0.140 Uiso 0.533(12) 1 calc R U P A 2
H28E H 0.196858 0.142820 0.471136 0.140 Uiso 0.533(12) 1 calc R U P A 2
H28F H 0.325008 0.095743 0.423984 0.140 Uiso 0.533(12) 1 calc R U P A 2
C29 C 0.5037(6) 0.2053(3) 0.8443(3) 0.0550(14) Uani 1 1 d . . . . .
H29 H 0.556355 0.250113 0.822763 0.066 Uiso 1 1 calc R U . A 1
C30 C 0.6060(8) 0.1635(4) 0.9103(4) 0.082(2) Uani 1 1 d . . . . .
H30A H 0.554512 0.120437 0.934107 0.122 Uiso 1 1 calc R U . . .
H30B H 0.634589 0.195289 0.962077 0.122 Uiso 1 1 calc R U . . .
H30C H 0.694673 0.148100 0.876884 0.122 Uiso 1 1 calc R U . . .
C31 C 0.3660(7) 0.2288(4) 0.8968(4) 0.0762(19) Uani 1 1 d . . . . .
H31A H 0.302967 0.258496 0.856075 0.114 Uiso 1 1 calc R U . . .
H31B H 0.395070 0.257573 0.951218 0.114 Uiso 1 1 calc R U . . .
H31C H 0.311285 0.185411 0.916776 0.114 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 0.0181 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'
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
N1 P1 C14 116.57(19) . . ?
N1 P1 C1 122.57(19) . . ?
C14 P1 C1 98.55(17) . . ?
N1 P1 C13 119.17(19) . . ?
C14 P1 C13 96.35(17) . . ?
C1 P1 C13 98.58(18) . . ?
C20B N1 P1 138.9(18) . . ?
C20A N1 P1 141.8(18) . . ?
C2 C1 C6 121.5(3) . . ?
C2 C1 P1 125.6(3) . . ?
C6 C1 P1 112.9(3) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C7 123.3(4) . . ?
C1 C6 C7 117.6(3) . . ?
C6 C7 C19 108.1(3) . . ?
C6 C7 C8 109.4(3) . . ?
C19 C7 C8 106.7(3) . . ?
C6 C7 H7 110.8 . . ?
C19 C7 H7 110.8 . . ?
C8 C7 H7 110.8 . . ?
C9 C8 C13 119.8(4) . . ?
C9 C8 C7 123.8(4) . . ?
C13 C8 C7 116.3(3) . . ?
C8 C9 C10 119.4(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 118.7(5) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C8 120.8(4) . . ?
C12 C13 P1 125.4(4) . . ?
C8 C13 P1 113.8(3) . . ?
C15 C14 C19 120.7(4) . . ?
C15 C14 P1 125.7(3) . . ?
C19 C14 P1 113.6(3) . . ?
C14 C15 C16 119.2(5) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 119.1(5) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C19 C14 119.8(4) . . ?
C18 C19 C7 123.4(4) . . ?
C14 C19 C7 116.8(3) . . ?
C21A C20A N1 118.4(14) . . ?
C21A C20A C25A 115.6(13) . . ?
N1 C20A C25A 125.5(12) . . ?
C22A C21A C20A 120.6(14) . . ?
C22A C21A C29 119.1(13) . . ?
C20A C21A C29 120.2(15) . . ?
C21A C22A C23A 121.6(15) . . ?
C21A C22A H22A 119.2 . . ?
C23A C22A H22A 119.2 . . ?
C24A C23A C22A 117.9(12) . . ?
C24A C23A H23A 121.1 . . ?
C22A C23A H23A 121.1 . . ?
C23A C24A C25A 121.4(12) . . ?
C23A C24A H24A 119.3 . . ?
C25A C24A H24A 119.3 . . ?
C24A C25A C20A 120.7(10) . . ?
C24A C25A C26A 119.5(11) . . ?
C20A C25A C26A 118.9(11) . . ?
C27A C26A C28A 110.5(12) . . ?
C27A C26A C25A 112.5(10) . . ?
C28A C26A C25A 109.9(12) . . ?
C27A C26A H26A 108.0 . . ?
C28A C26A H26A 108.0 . . ?
C25A C26A H26A 108.0 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N1 C20B C21B 124.3(12) . . ?
N1 C20B C25B 113.1(12) . . ?
C21B C20B C25B 120.9(12) . . ?
C22B C21B C20B 118.6(13) . . ?
C22B C21B C29 119.2(13) . . ?
C20B C21B C29 122.1(15) . . ?
C21B C22B C23B 119.1(15) . . ?
C21B C22B H22B 120.4 . . ?
C23B C22B H22B 120.4 . . ?
C24B C23B C22B 121.0(12) . . ?
C24B C23B H23B 119.5 . . ?
C22B C23B H23B 119.5 . . ?
C23B C24B C25B 120.4(11) . . ?
C23B C24B H24B 119.8 . . ?
C25B C24B H24B 119.8 . . ?
C24B C25B C20B 118.0(9) . . ?
C24B C25B C26B 120.8(10) . . ?
C20B C25B C26B 120.8(10) . . ?
C25B C26B C28B 112.7(10) . . ?
C25B C26B C27B 112.3(10) . . ?
C28B C26B C27B 110.2(12) . . ?
C25B C26B H26B 107.1 . . ?
C28B C26B H26B 107.1 . . ?
C27B C26B H26B 107.1 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C21B C29 C31 112(2) . . ?
C21B C29 C30 110.7(15) . . ?
C31 C29 C30 109.1(4) . . ?
C31 C29 C21A 109(2) . . ?
C30 C29 C21A 113.1(16) . . ?
C31 C29 H29 108.4 . . ?
C30 C29 H29 108.4 . . ?
C21A C29 H29 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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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 N1 1.515(4) . ?
P1 C14 1.806(4) . ?
P1 C1 1.819(4) . ?
P1 C13 1.822(4) . ?
N1 C20B 1.391(11) . ?
N1 C20A 1.426(12) . ?
C1 C2 1.389(5) . ?
C1 C6 1.395(5) . ?
C2 C3 1.389(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.526(5) . ?
C7 C19 1.536(5) . ?
C7 C8 1.537(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.382(6) . ?
C8 C13 1.393(6) . ?
C9 C10 1.391(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C14 C15 1.381(5) . ?
C14 C19 1.396(6) . ?
C15 C16 1.404(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C20A C21A 1.418(12) . ?
C20A C25A 1.448(16) . ?
C21A C22A 1.374(13) . ?
C21A C29 1.64(2) . ?
C22A C23A 1.423(17) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.378(12) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.384(12) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.521(12) . ?
C26A C27A 1.502(16) . ?
C26A C28A 1.518(15) . ?
C26A H26A 1.0000 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C20B C21B 1.405(11) . ?
C20B C25B 1.434(15) . ?
C21B C22B 1.376(12) . ?
C21B C29 1.407(18) . ?
C22B C23B 1.409(16) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.373(12) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.379(11) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.512(11) . ?
C26B C28B 1.525(13) . ?
C26B C27B 1.529(16) . ?
C26B H26B 1.0000 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C31 1.524(7) . ?
C29 C30 1.527(7) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C14 P1 N1 C20B 133.1(13) . . . . ?
C1 P1 N1 C20B 12.0(14) . . . . ?
C13 P1 N1 C20B -112.0(13) . . . . ?
C14 P1 N1 C20A 121.5(12) . . . . ?
C1 P1 N1 C20A 0.4(12) . . . . ?
C13 P1 N1 C20A -123.6(12) . . . . ?
N1 P1 C1 C2 -0.1(4) . . . . ?
C14 P1 C1 C2 -129.4(3) . . . . ?
C13 P1 C1 C2 132.8(3) . . . . ?
N1 P1 C1 C6 177.4(2) . . . . ?
C14 P1 C1 C6 48.1(3) . . . . ?
C13 P1 C1 C6 -49.7(3) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
P1 C1 C2 C3 177.0(3) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C4 C5 C6 C7 -178.7(3) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
P1 C1 C6 C5 -177.4(3) . . . . ?
C2 C1 C6 C7 179.5(3) . . . . ?
P1 C1 C6 C7 1.9(4) . . . . ?
C5 C6 C7 C19 120.0(4) . . . . ?
C1 C6 C7 C19 -59.2(4) . . . . ?
C5 C6 C7 C8 -124.1(4) . . . . ?
C1 C6 C7 C8 56.7(4) . . . . ?
C6 C7 C8 C9 123.5(4) . . . . ?
C19 C7 C8 C9 -119.8(4) . . . . ?
C6 C7 C8 C13 -58.3(4) . . . . ?
C19 C7 C8 C13 58.4(4) . . . . ?
C13 C8 C9 C10 -1.4(6) . . . . ?
C7 C8 C9 C10 176.7(4) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C9 C10 C11 C12 1.1(7) . . . . ?
C10 C11 C12 C13 -0.9(7) . . . . ?
C11 C12 C13 C8 -0.5(6) . . . . ?
C11 C12 C13 P1 -178.2(3) . . . . ?
C9 C8 C13 C12 1.6(6) . . . . ?
C7 C8 C13 C12 -176.6(4) . . . . ?
C9 C8 C13 P1 179.5(3) . . . . ?
C7 C8 C13 P1 1.3(5) . . . . ?
N1 P1 C13 C12 1.0(4) . . . . ?
C14 P1 C13 C12 126.3(4) . . . . ?
C1 P1 C13 C12 -134.1(4) . . . . ?
N1 P1 C13 C8 -176.8(3) . . . . ?
C14 P1 C13 C8 -51.6(3) . . . . ?
C1 P1 C13 C8 48.1(3) . . . . ?
N1 P1 C14 C15 -0.4(4) . . . . ?
C1 P1 C14 C15 132.7(3) . . . . ?
C13 P1 C14 C15 -127.6(4) . . . . ?
N1 P1 C14 C19 177.5(3) . . . . ?
C1 P1 C14 C19 -49.4(3) . . . . ?
C13 P1 C14 C19 50.3(3) . . . . ?
C19 C14 C15 C16 0.4(6) . . . . ?
P1 C14 C15 C16 178.2(3) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C17 C18 C19 C14 0.5(6) . . . . ?
C17 C18 C19 C7 -178.5(4) . . . . ?
C15 C14 C19 C18 -0.5(6) . . . . ?
P1 C14 C19 C18 -178.5(3) . . . . ?
C15 C14 C19 C7 178.6(3) . . . . ?
P1 C14 C19 C7 0.6(4) . . . . ?
C6 C7 C19 C18 -123.3(4) . . . . ?
C8 C7 C19 C18 119.1(4) . . . . ?
C6 C7 C19 C14 57.7(4) . . . . ?
C8 C7 C19 C14 -59.9(4) . . . . ?
P1 N1 C20A C21A 83(4) . . . . ?
P1 N1 C20A C25A -89(3) . . . . ?
N1 C20A C21A C22A 172(4) . . . . ?
C25A C20A C21A C22A -16(6) . . . . ?
N1 C20A C21A C29 -11(6) . . . . ?
C25A C20A C21A C29 161(3) . . . . ?
C20A C21A C22A C23A 11(7) . . . . ?
C29 C21A C22A C23A -165(3) . . . . ?
C21A C22A C23A C24A -6(5) . . . . ?
C22A C23A C24A C25A 7(3) . . . . ?
C23A C24A C25A C20A -12(3) . . . . ?
C23A C24A C25A C26A 179.4(14) . . . . ?
C21A C20A C25A C24A 16(4) . . . . ?
N1 C20A C25A C24A -172(2) . . . . ?
C21A C20A C25A C26A -175(3) . . . . ?
N1 C20A C25A C26A -4(5) . . . . ?
C24A C25A C26A C27A -47.1(17) . . . . ?
C20A C25A C26A C27A 144(2) . . . . ?
C24A C25A C26A C28A 76.4(17) . . . . ?
C20A C25A C26A C28A -92(2) . . . . ?
P1 N1 C20B C21B 71(5) . . . . ?
P1 N1 C20B C25B -124(2) . . . . ?
N1 C20B C21B C22B 173(4) . . . . ?
C25B C20B C21B C22B 9(6) . . . . ?
N1 C20B C21B C29 -6(6) . . . . ?
C25B C20B C21B C29 -170(3) . . . . ?
C20B C21B C22B C23B -14(6) . . . . ?
C29 C21B C22B C23B 165(3) . . . . ?
C21B C22B C23B C24B 15(5) . . . . ?
C22B C23B C24B C25B -11(3) . . . . ?
C23B C24B C25B C20B 6(3) . . . . ?
C23B C24B C25B C26B 179.2(12) . . . . ?
N1 C20B C25B C24B -170(2) . . . . ?
C21B C20B C25B C24B -5(5) . . . . ?
N1 C20B C25B C26B 16(4) . . . . ?
C21B C20B C25B C26B -178(3) . . . . ?
C24B C25B C26B C28B 28.5(18) . . . . ?
C20B C25B C26B C28B -158(2) . . . . ?
C24B C25B C26B C27B -96.7(13) . . . . ?
C20B C25B C26B C27B 76(2) . . . . ?
C22B C21B C29 C31 -79(4) . . . . ?
C20B C21B C29 C31 100(4) . . . . ?
C22B C21B C29 C30 43(4) . . . . ?
C20B C21B C29 C30 -138(4) . . . . ?
C22A C21A C29 C31 -79(4) . . . . ?
C20A C21A C29 C31 104(4) . . . . ?
C22A C21A C29 C30 43(5) . . . . ?
C20A C21A C29 C30 -134(4) . . . . ?
