#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:15:36 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/86/7048641.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_7048641
loop_
_publ_author_name
'Chen, Xiaodan'
'Hinz, Alexander'
'Harmer, Jeffrey R.'
'Li, Zhongshu'
_publ_section_title
;
 Metastable phosphorus neutral monoradical: a key intermediate in the
 bicyclic cage formation.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2549
_journal_page_last               2553
_journal_paper_doi               10.1039/c8dt04842h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C46 H70 N2 O2 P2, 2(C6 D6)'
_chemical_formula_sum            'C58 H70 D12 N2 O2 P2'
_chemical_formula_weight         913.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-13 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.533(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.4871(13)
_cell_length_b                   10.2236(2)
_cell_length_c                   22.3739(10)
_cell_measurement_reflns_used    8659
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.1930
_cell_measurement_theta_min      4.7500
_cell_volume                     5049.1(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -17.00   1.00   20.00    --  -41.14 -38.00 -30.00   92
  2  ω    -66.00  24.00   1.00   20.00    --  -41.14  38.00 150.00   90
  3  ω    -74.00  26.00   1.00   20.00    --  -41.14  77.00-120.00  100
  4  ω     54.00 121.00   1.00   40.00    --  107.98 -30.00  90.00   67
  5  ω    144.00 172.00   1.00   40.00    --  107.98  30.00 -60.00   28
  6  ω     30.00 109.00   1.00   40.00    --  107.98 -95.00 150.00   79
  7  ω     93.00 141.00   1.00   40.00    --  107.98  30.00 -60.00   48
  8  ω     32.00 134.00   1.00   40.00    --  107.98 -30.00 -90.00  102
  9  ω     35.00 120.00   1.00   40.00    --  107.98-125.00  90.00   85
 10  ω    101.00 172.00   1.00   40.00    --  107.98 125.00-150.00   71
 11  ω     80.00 123.00   1.00   40.00    --  107.98  30.00 -90.00   43
 12  ω    151.00 177.00   1.00   40.00    --  107.98  30.00 -90.00   26
 13  ω     32.00 134.00   1.00   40.00    --  107.98 -77.00-120.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0180624000
_diffrn_orient_matrix_UB_12      0.1453763000
_diffrn_orient_matrix_UB_13      0.0187856000
_diffrn_orient_matrix_UB_21      -0.0673271000
_diffrn_orient_matrix_UB_22      0.0393578000
_diffrn_orient_matrix_UB_23      -0.0616770000
_diffrn_orient_matrix_UB_31      -0.0035777000
_diffrn_orient_matrix_UB_32      -0.0045945000
_diffrn_orient_matrix_UB_33      0.0656094000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13877
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.123
_diffrn_reflns_theta_min         3.984
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0378
_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)+(0.0600P)²+3.3840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4560
_reflns_number_total             5019
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04842h2.cif
_cod_data_source_block           exp_1466
_cod_depositor_comments
'Adding full bibliography for 7048639--7048641.cif.'
_cod_original_cell_volume        5049.1(5)
_cod_database_code               7048641
_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.
;
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C14(H14), C15(H15), C24(D24), C29(D29), C28(D28), C25(D25),
 C27(D27), C26(D26)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C23(H23A,H23B,H23C),
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C)
;
_olex2_date_sample_data_collection 2017-05-26
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.574
_oxdiff_exptl_absorpt_empirical_full_min 0.782
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
P1 P 0.5000 0.27335(4) 0.2500 0.01585(11) Uani 1 2 d S T P
P2 P 0.5000 0.53263(4) 0.2500 0.01664(11) Uani 1 2 d S T P
O1 O 0.45824(4) 0.19931(9) 0.25351(6) 0.0245(2) Uani 1 1 d . . .
N1 N 0.61709(5) 0.51929(10) 0.44957(6) 0.0163(2) Uani 1 1 d . . .
C12 C 0.61269(5) 0.64235(12) 0.41350(7) 0.0168(2) Uani 1 1 d . . .
C13 C 0.64210(5) 0.65623(12) 0.38346(7) 0.0186(2) Uani 1 1 d . . .
C2 C 0.58281(5) 0.41531(11) 0.40546(7) 0.0155(2) Uani 1 1 d . . .
C16 C 0.56826(6) 0.85608(12) 0.36387(8) 0.0216(3) Uani 1 1 d . . .
H16 H 0.5428 0.9238 0.3562 0.026 Uiso 1 1 calc R . .
C1 C 0.53880(5) 0.40988(11) 0.32211(7) 0.0158(2) Uani 1 1 d . . .
C3 C 0.59701(6) 0.30075(12) 0.45902(7) 0.0182(2) Uani 1 1 d . . .
C14 C 0.63410(6) 0.77368(13) 0.34564(8) 0.0214(3) Uani 1 1 d . . .
H14 H 0.6545 0.7860 0.3265 0.026 Uiso 1 1 calc R . .
C17 C 0.57532(6) 0.74239(12) 0.40375(7) 0.0186(2) Uani 1 1 d . . .
C11 C 0.61578(6) 0.17679(12) 0.44069(8) 0.0214(3) Uani 1 1 d . . .
H11A H 0.6278 0.1091 0.4806 0.026 Uiso 1 1 calc R . .
H11B H 0.5798 0.1435 0.3877 0.026 Uiso 1 1 calc R . .
C5 C 0.66453(6) 0.49359(12) 0.53851(7) 0.0200(3) Uani 1 1 d . . .
C15 C 0.59741(6) 0.87275(13) 0.33509(8) 0.0232(3) Uani 1 1 d . . .
H15 H 0.5923 0.9512 0.3084 0.028 Uiso 1 1 calc R . .
C19 C 0.54053(6) 0.73249(12) 0.43199(8) 0.0207(3) Uani 1 1 d . . .
H19 H 0.5540 0.6512 0.4648 0.025 Uiso 1 1 calc R . .
C9 C 0.53982(6) 0.26468(13) 0.44555(8) 0.0224(3) Uani 1 1 d . . .
H9A H 0.5100 0.2244 0.3920 0.027 Uiso 1 1 calc R . .
H9B H 0.5512 0.1977 0.4854 0.027 Uiso 1 1 calc R . .
C4 C 0.64858(6) 0.35318(13) 0.54424(8) 0.0231(3) Uani 1 1 d . . .
H4A H 0.6355 0.3531 0.5751 0.028 Uiso 1 1 calc R . .
H4B H 0.6847 0.2962 0.5721 0.028 Uiso 1 1 calc R . .
C22 C 0.68064(6) 0.55026(13) 0.38797(8) 0.0221(3) Uani 1 1 d . . .
H22 H 0.6841 0.4759 0.4198 0.027 Uiso 1 1 calc R . .
C10 C 0.66690(6) 0.19266(14) 0.44059(10) 0.0294(3) Uani 1 1 d . . .
H10A H 0.6552 0.2570 0.4000 0.044 Uiso 1 1 calc GR . .
H10B H 0.6751 0.1084 0.4285 0.044 Uiso 1 1 calc GR . .
H10C H 0.7034 0.2228 0.4932 0.044 Uiso 1 1 calc GR . .
C6 C 0.66098(7) 0.59045(14) 0.58719(8) 0.0279(3) Uani 1 1 d . . .
H6A H 0.6636 0.6799 0.5739 0.042 Uiso 1 1 calc GR . .
H6B H 0.6946 0.5747 0.6442 0.042 Uiso 1 1 calc GR . .
H6C H 0.6225 0.5790 0.5747 0.042 Uiso 1 1 calc GR . .
C7 C 0.72794(6) 0.50317(14) 0.56741(8) 0.0271(3) Uani 1 1 d . . .
H7A H 0.7328 0.4366 0.5405 0.041 Uiso 1 1 calc GR . .
H7B H 0.7581 0.4888 0.6252 0.041 Uiso 1 1 calc GR . .
H7C H 0.7338 0.5902 0.5551 0.041 Uiso 1 1 calc GR . .
C23 C 0.65183(7) 0.49798(15) 0.30527(9) 0.0300(3) Uani 1 1 d . . .
H23A H 0.6119 0.4610 0.2795 0.045 Uiso 1 1 calc GR . .
H23B H 0.6778 0.4299 0.3109 0.045 Uiso 1 1 calc GR . .
H23C H 0.6473 0.5696 0.2726 0.045 Uiso 1 1 calc GR . .
C21 C 0.74501(6) 0.59963(14) 0.43033(9) 0.0287(3) Uani 1 1 d . . .
H21A H 0.7430 0.6684 0.3981 0.043 Uiso 1 1 calc GR . .
H21B H 0.7697 0.5269 0.4370 0.043 Uiso 1 1 calc GR . .
H21C H 0.7633 0.6350 0.4828 0.043 Uiso 1 1 calc GR . .
C20 C 0.47235(6) 0.72189(15) 0.36145(9) 0.0277(3) Uani 1 1 d . . .
H20A H 0.4580 0.8011 0.3288 0.042 Uiso 1 1 calc GR . .
H20B H 0.4513 0.7122 0.3814 0.042 Uiso 1 1 calc GR . .
H20C H 0.4640 0.6455 0.3290 0.042 Uiso 1 1 calc GR . .
C24 C 0.35950(7) 0.15524(16) 0.27740(9) 0.0344(3) Uani 1 1 d . . .
D24 D 0.3777 0.2100 0.2641 0.041 Uiso 1 1 calc R . .
C29 C 0.31003(8) 0.19867(16) 0.26593(10) 0.0371(4) Uani 1 1 d . . .
D29 D 0.2943 0.2837 0.2450 0.045 Uiso 1 1 calc R . .
C18 C 0.55407(7) 0.84973(14) 0.48470(9) 0.0296(3) Uani 1 1 d . . .
H18A H 0.5978 0.8558 0.5297 0.044 Uiso 1 1 calc GR . .
H18B H 0.5333 0.8378 0.5049 0.044 Uiso 1 1 calc GR . .
H18C H 0.5397 0.9303 0.4531 0.044 Uiso 1 1 calc GR . .
C8 C 0.50919(7) 0.37765(15) 0.45121(10) 0.0308(3) Uani 1 1 d . . .
H8A H 0.4959 0.4430 0.4104 0.046 Uiso 1 1 calc GR . .
H8B H 0.5380 0.4178 0.5042 0.046 Uiso 1 1 calc GR . .
H8C H 0.4741 0.3449 0.4427 0.046 Uiso 1 1 calc GR . .
C28 C 0.28307(8) 0.11937(19) 0.28468(10) 0.0412(4) Uani 1 1 d . . .
D28 D 0.2488 0.1495 0.2765 0.049 Uiso 1 1 calc R . .
C25 C 0.38235(8) 0.03299(18) 0.30801(10) 0.0414(4) Uani 1 1 d . . .
D25 D 0.4166 0.0032 0.3161 0.050 Uiso 1 1 calc R . .
C27 C 0.30613(9) -0.00381(19) 0.31535(11) 0.0471(5) Uani 1 1 d . . .
D27 D 0.2878 -0.0589 0.3284 0.056 Uiso 1 1 calc R . .
C26 C 0.35599(10) -0.04693(18) 0.32707(12) 0.0503(5) Uani 1 1 d . . .
D26 D 0.3720 -0.1317 0.3483 0.060 Uiso 1 1 calc R . .
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'
D D 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
O1 P1 P2 120.50(4) 2_655 .
O1 P1 P2 120.51(4) . .
O1 P1 O1 118.99(8) . 2_655
O1 P1 C1 113.11(5) 2_655 2_655
O1 P1 C1 113.11(5) . .
O1 P1 C1 112.00(5) 2_655 .
O1 P1 C1 112.00(5) . 2_655
C1 P1 P2 40.92(4) 2_655 .
C1 P1 P2 40.92(4) . .
C1 P1 C1 81.85(7) . 2_655
C1 P2 P1 43.96(4) . .
C1 P2 P1 43.96(4) 2_655 .
C1 P2 C1 87.92(8) . 2_655
C12 N1 C5 122.98(10) . .
C2 N1 C12 122.05(10) . .
C2 N1 C5 114.68(10) . .
C13 C12 N1 119.61(11) . .
C17 C12 N1 119.13(11) . .
C17 C12 C13 121.09(11) . .
C12 C13 C22 124.25(11) . .
C14 C13 C12 117.66(11) . .
C14 C13 C22 118.07(11) . .
N1 C2 C1 126.31(11) . .
N1 C2 C3 110.52(10) . .
C1 C2 C3 123.15(10) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C15 C16 C17 121.66(12) . .
P2 C1 P1 95.12(6) . .
C2 C1 P1 133.19(9) . .
C2 C1 P2 131.68(9) . .
C2 C3 C11 112.49(10) . .
C2 C3 C9 109.54(10) . .
C2 C3 C4 103.67(10) . .
C11 C3 C9 106.79(10) . .
C11 C3 C4 112.31(10) . .
C4 C3 C9 112.11(10) . .
C13 C14 H14 118.9 . .
C15 C14 C13 122.15(12) . .
C15 C14 H14 118.9 . .
C12 C17 C19 124.02(11) . .
C16 C17 C12 118.26(12) . .
C16 C17 C19 117.70(11) . .
C3 C11 H11A 108.2 . .
C3 C11 H11B 108.2 . .
H11A C11 H11B 107.3 . .
C10 C11 C3 116.37(11) . .
C10 C11 H11A 108.2 . .
C10 C11 H11B 108.2 . .
N1 C5 C4 101.76(9) . .
N1 C5 C6 112.60(10) . .
N1 C5 C7 110.56(10) . .
C6 C5 C4 112.05(11) . .
C7 C5 C4 112.39(11) . .
C7 C5 C6 107.52(11) . .
C16 C15 H15 120.4 . .
C14 C15 C16 119.14(12) . .
C14 C15 H15 120.4 . .
C17 C19 H19 108.1 . .
C17 C19 C20 111.26(11) . .
C17 C19 C18 111.26(11) . .
C20 C19 H19 108.1 . .
C20 C19 C18 110.01(11) . .
C18 C19 H19 108.1 . .
C3 C9 H9A 108.4 . .
C3 C9 H9B 108.4 . .
H9A C9 H9B 107.4 . .
C8 C9 C3 115.64(11) . .
C8 C9 H9A 108.4 . .
C8 C9 H9B 108.4 . .
C3 C4 H4A 109.9 . .
C3 C4 H4B 109.9 . .
C5 C4 C3 108.96(10) . .
C5 C4 H4A 109.9 . .
C5 C4 H4B 109.9 . .
H4A C4 H4B 108.3 . .
C13 C22 H22 107.9 . .
C13 C22 C23 112.09(11) . .
C13 C22 C21 111.62(11) . .
C23 C22 H22 107.9 . .
C23 C22 C21 109.15(11) . .
C21 C22 H22 107.9 . .
C11 C10 H10A 109.5 . .
C11 C10 H10B 109.5 . .
C11 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C29 C24 D24 120.1 . .
C25 C24 D24 120.1 . .
C25 C24 C29 119.82(16) . .
C24 C29 D29 119.8 . .
C24 C29 C28 120.41(16) . .
C28 C29 D29 119.8 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C29 C28 D28 120.2 . .
C27 C28 C29 119.63(16) . .
C27 C28 D28 120.2 . .
C24 C25 D25 119.8 . .
C24 C25 C26 120.36(16) . .
C26 C25 D25 119.8 . .
C28 C27 D27 120.1 . .
C28 C27 C26 119.79(17) . .
C26 C27 D27 120.1 . .
C25 C26 C27 120.00(17) . .
C25 C26 D26 120.0 . .
C27 C26 D26 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 P2 2.6507(6) .
P1 O1 1.4913(9) 2_655
P1 O1 1.4912(9) .
P1 C1 1.8473(12) .
P1 C1 1.8473(12) 2_655
P2 C1 1.7433(12) .
P2 C1 1.7433(12) 2_655
N1 C12 1.4532(15) .
N1 C2 1.3427(16) .
N1 C5 1.5146(15) .
C12 C13 1.4132(17) .
C12 C17 1.4103(17) .
C13 C14 1.3959(18) .
C13 C22 1.5242(17) .
C2 C1 1.3985(17) .
C2 C3 1.5224(16) .
C16 H16 0.9500 .
C16 C17 1.3943(18) .
C16 C15 1.3845(19) .
C3 C11 1.5432(17) .
C3 C9 1.5481(17) .
C3 C4 1.5460(17) .
C14 H14 0.9500 .
C14 C15 1.3831(19) .
C17 C19 1.5238(17) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C10 1.5176(18) .
C5 C4 1.5423(17) .
C5 C6 1.5263(18) .
C5 C7 1.5233(18) .
C15 H15 0.9500 .
C19 H19 1.0000 .
C19 C20 1.5285(19) .
C19 C18 1.5371(18) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C8 1.5222(19) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C22 H22 1.0000 .
C22 C23 1.5318(19) .
C22 C21 1.5395(18) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C24 D24 0.9500 .
C24 C29 1.376(2) .
C24 C25 1.369(2) .
C29 D29 0.9500 .
C29 C28 1.381(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C28 D28 0.9500 .
C28 C27 1.379(3) .
C25 D25 0.9500 .
C25 C26 1.376(3) .
C27 D27 0.9500 .
C27 C26 1.383(3) .
C26 D26 0.9500 .
