#------------------------------------------------------------------------------
#$Date: 2024-10-04 07:46:27 +0300 (Fri, 04 Oct 2024) $
#$Revision: 295034 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133822.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_7133822
loop_
_publ_author_name
'Qin, Yunlong'
'Zhang, Jianing'
'Zhang, Congcong'
'Wang, Qilin'
_publ_section_title
;
 Substituent-dependent [4+2] or [2+2] cycloadditions of phenylallenyl
 phosphine oxides with arynes.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11343
_journal_page_last               11346
_journal_paper_doi               10.1039/d4cc03507k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C29 H25 O P'
_chemical_formula_sum            'C29 H25 O P'
_chemical_formula_weight         420.46
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2024-03-30
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-05-08 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.7320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.16530(10)
_cell_length_b                   15.5130(2)
_cell_length_c                   13.4254(2)
_cell_measurement_reflns_used    12832
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.5080
_cell_measurement_theta_min      4.4570
_cell_volume                     2188.84(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    106.00 143.00   0.50    0.20    --  104.75-169.00 -57.00   74
  2  ω     95.00 120.00   0.50    0.10    --   48.13-169.00 -57.00   50
  3  ω     80.00 174.00   0.50    0.20    --  104.75 125.00-120.00  188
  4  ω     53.00 115.00   0.50    0.10    --   48.13 169.00 -41.00  124
  5  ω     82.00 174.00   0.50    0.20    --  104.75 125.00  30.00  184
  6  ω    -20.00  24.00   0.50    0.10    --   48.13 -19.00   0.00   88
  7  ω     35.00 105.00   0.50    0.20    --  104.75 -99.00  90.00  140
  8  ω     42.00 105.00   0.50    0.20    --  104.75-115.00  85.00  126
  9  ω     25.00  50.00   0.50    0.10    --   48.13-115.00  85.00   50
 10  ω    -25.00  26.00   0.50    0.10    --  -48.13  19.00   0.00  102
 11  ω    -58.00 -33.00   0.50    0.20    -- -104.00  57.00   0.00   50
 12  ω    -77.00 -32.00   0.50    0.20    -- -104.00  77.00 150.00   90
 13  ω    -64.00 -34.00   0.50    0.20    -- -104.00  57.00 150.00   60
 14  ω    -64.00 -37.00   0.50    0.20    -- -104.00  57.00 120.00   54
 15  ω    -64.00 -35.00   0.50    0.20    -- -104.00  57.00 -30.00   58
 16  ω    -64.00 -32.00   0.50    0.20    -- -104.00  57.00 -60.00   64
 17  ω    -41.00  22.00   0.50    0.10    --  -48.13  38.00 -60.00  126
 18  ω    -60.00 -34.00   0.50    0.20    -- -104.00  57.00-150.00   52
 19  ω   -127.00-101.00   0.50    0.20    -- -104.00 -19.00 -90.00   52
 20  ω   -175.00-150.00   0.50    0.20    -- -104.00 -19.00 -90.00   50
 21  ω   -169.00-143.00   0.50    0.20    -- -104.00 -19.00  30.00   52
 22  ω   -168.00 -81.00   0.50    0.20    -- -104.00-115.00  85.00  174
 23  ω   -118.00 -47.00   0.50    0.10    --  -48.13-169.00 -57.00  142
 24  ω    -98.00 -73.00   0.50    0.20    -- -104.00-169.00 -57.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0772556000
_diffrn_orient_matrix_UB_12      -0.0630620000
_diffrn_orient_matrix_UB_13      0.0431278000
_diffrn_orient_matrix_UB_21      -0.0845524000
_diffrn_orient_matrix_UB_22      0.0750637000
_diffrn_orient_matrix_UB_23      0.0119135000
_diffrn_orient_matrix_UB_31      -0.0914341000
_diffrn_orient_matrix_UB_32      -0.0160494000
_diffrn_orient_matrix_UB_33      -0.1133729000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16480
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.430
_diffrn_reflns_theta_min         4.472
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0388
_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)+(0.0310P)²+1.3657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4190
_reflns_number_total             4430
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03507k2.cif
_cod_data_source_block           qyl-35
_cod_database_code               7133822
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N P'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.270
_oxdiff_exptl_absorpt_empirical_full_min 0.692
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 0.70599(4) 0.64557(2) 0.24233(3) 0.02705(11) Uani 1 1 d . . . . .
O1 O 0.72455(11) 0.56657(7) 0.18625(9) 0.0352(3) Uani 1 1 d . . . . .
C1 C 0.48399(14) 0.78304(10) 0.29004(12) 0.0316(3) Uani 1 1 d . . . . .
C2 C 0.51966(16) 0.84361(11) 0.37257(15) 0.0417(4) Uani 1 1 d . . . . .
H2 H 0.573807 0.890108 0.369769 0.050 Uiso 1 1 calc R U . . .
C3 C 0.47742(18) 0.83675(13) 0.45757(15) 0.0501(5) Uani 1 1 d . . . . .
H3 H 0.502581 0.878459 0.512552 0.060 Uiso 1 1 calc R U . . .
C4 C 0.39886(18) 0.76971(14) 0.46333(14) 0.0491(5) Uani 1 1 d . . . . .
H4 H 0.367848 0.766208 0.520962 0.059 Uiso 1 1 calc R U . . .
C5 C 0.36540(16) 0.70754(12) 0.38471(13) 0.0381(4) Uani 1 1 d . . . . .
H5 H 0.313038 0.660660 0.389826 0.046 Uiso 1 1 calc R U . . .
C6 C 0.40735(14) 0.71267(10) 0.29817(12) 0.0294(3) Uani 1 1 d . . . . .
C7 C 0.37401(14) 0.64559(9) 0.21466(12) 0.0275(3) Uani 1 1 d . . . . .
C8 C 0.27347(15) 0.58759(10) 0.20048(13) 0.0330(3) Uani 1 1 d . . . . .
H8 H 0.224501 0.590470 0.246116 0.040 Uiso 1 1 calc R U . . .
C9 C 0.24429(16) 0.52620(10) 0.12119(15) 0.0393(4) Uani 1 1 d . . . . .
H9 H 0.175798 0.487394 0.113000 0.047 Uiso 1 1 calc R U . . .
C10 C 0.31418(16) 0.52092(11) 0.05375(14) 0.0392(4) Uani 1 1 d . . . . .
H10 H 0.293215 0.479392 -0.001484 0.047 Uiso 1 1 calc R U . . .
C11 C 0.41524(16) 0.57703(10) 0.06778(13) 0.0346(3) Uani 1 1 d . . . . .
H11 H 0.464430 0.573018 0.022403 0.041 Uiso 1 1 calc R U . . .
C12 C 0.44581(14) 0.63920(9) 0.14734(11) 0.0276(3) Uani 1 1 d . . . . .
C13 C 0.55676(14) 0.69984(10) 0.16166(12) 0.0300(3) Uani 1 1 d . . . . .
H13 H 0.563103 0.708464 0.089788 0.036 Uiso 1 1 calc R U . . .
C14 C 0.52919(14) 0.78750(10) 0.19827(13) 0.0326(3) Uani 1 1 d . . . . .
C15 C 0.53923(16) 0.86025(11) 0.14646(16) 0.0440(4) Uani 1 1 d . . . . .
C16 C 0.5885(2) 0.86101(14) 0.05470(17) 0.0593(6) Uani 1 1 d . . . . .
H16A H 0.646549 0.812314 0.061241 0.089 Uiso 1 1 calc R U . . .
H16B H 0.633973 0.915098 0.055097 0.089 Uiso 1 1 calc R U . . .
H16C H 0.516866 0.856104 -0.011815 0.089 Uiso 1 1 calc R U . . .
C17 C 0.4997(2) 0.94823(12) 0.1715(2) 0.0606(6) Uani 1 1 d . . . . .
H17A H 0.445046 0.942124 0.214904 0.091 Uiso 1 1 calc R U . . .
H17B H 0.452821 0.978082 0.105527 0.091 Uiso 1 1 calc R U . . .
H17C H 0.575514 0.981688 0.210453 0.091 Uiso 1 1 calc R U . . .
C18 C 0.65187(15) 0.53750(10) 0.38076(13) 0.0336(3) Uani 1 1 d . . . . .
H18 H 0.632098 0.498401 0.322987 0.040 Uiso 1 1 calc R U . . .
C19 C 0.63718(17) 0.51227(11) 0.47501(14) 0.0405(4) Uani 1 1 d . . . . .
H19 H 0.608022 0.455788 0.481892 0.049 Uiso 1 1 calc R U . . .
C20 C 0.66485(17) 0.56912(12) 0.55893(14) 0.0410(4) Uani 1 1 d . . . . .
H20 H 0.653183 0.552027 0.622984 0.049 Uiso 1 1 calc R U . . .
C21 C 0.70964(15) 0.65109(11) 0.54989(13) 0.0358(4) Uani 1 1 d . . . . .
H21 H 0.729137 0.689907 0.607915 0.043 Uiso 1 1 calc R U . . .
C22 C 0.72597(14) 0.67644(10) 0.45651(12) 0.0300(3) Uani 1 1 d . . . . .
H22 H 0.757930 0.732317 0.450924 0.036 Uiso 1 1 calc R U . . .
C23 C 0.69561(13) 0.62011(10) 0.37048(12) 0.0272(3) Uani 1 1 d . . . . .
C24 C 0.83501(14) 0.72164(10) 0.26196(11) 0.0286(3) Uani 1 1 d . . . . .
C25 C 0.83822(15) 0.80528(10) 0.30215(12) 0.0321(3) Uani 1 1 d . . . . .
H25 H 0.769034 0.825727 0.321647 0.039 Uiso 1 1 calc R U . . .
C26 C 0.94201(16) 0.85835(11) 0.31359(13) 0.0358(4) Uani 1 1 d . . . . .
H26 H 0.943295 0.915198 0.340225 0.043 Uiso 1 1 calc R U . . .
C27 C 1.04379(16) 0.82869(12) 0.28628(13) 0.0393(4) Uani 1 1 d . . . . .
H27 H 1.115296 0.864885 0.295189 0.047 Uiso 1 1 calc R U . . .
C28 C 1.04131(16) 0.74642(12) 0.24607(14) 0.0391(4) Uani 1 1 d . . . . .
H28 H 1.110675 0.726532 0.226424 0.047 Uiso 1 1 calc R U . . .
C29 C 0.93801(15) 0.69273(11) 0.23427(12) 0.0325(3) Uani 1 1 d . . . . .
H29 H 0.937348 0.636068 0.207245 0.039 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'
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 C13 109.23(7) . . ?
O1 P1 C23 111.48(7) . . ?
O1 P1 C24 111.73(7) . . ?
C23 P1 C13 108.75(7) . . ?
C23 P1 C24 107.91(7) . . ?
C24 P1 C13 107.63(7) . . ?
C2 C1 C6 118.27(16) . . ?
C2 C1 C14 122.63(16) . . ?
C6 C1 C14 119.01(13) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.10(18) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.43(17) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.70(18) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.03(18) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 119.19(14) . . ?
C5 C6 C1 119.40(15) . . ?
C5 C6 C7 121.41(15) . . ?
C8 C7 C6 122.61(14) . . ?
C12 C7 C6 119.08(13) . . ?
C12 C7 C8 118.31(14) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.12(15) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.43(15) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.15(15) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.07(16) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C13 119.74(13) . . ?
C11 C12 C7 119.91(14) . . ?
C11 C12 C13 120.35(14) . . ?
P1 C13 H13 106.4 . . ?
C12 C13 P1 109.09(10) . . ?
C12 C13 H13 106.4 . . ?
C14 C13 P1 117.36(11) . . ?
C14 C13 C12 110.61(13) . . ?
C14 C13 H13 106.4 . . ?
C1 C14 C13 113.07(13) . . ?
C15 C14 C1 125.31(16) . . ?
C15 C14 C13 121.51(16) . . ?
C14 C15 C16 122.93(18) . . ?
C14 C15 C17 124.08(19) . . ?
C17 C15 C16 112.97(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C23 120.20(16) . . ?
C23 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.10(16) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.14(16) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.12(16) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.16(15) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 P1 115.61(12) . . ?
C18 C23 C22 119.26(14) . . ?
C22 C23 P1 125.12(12) . . ?
C25 C24 P1 125.10(12) . . ?
C29 C24 P1 115.97(12) . . ?
C29 C24 C25 118.92(14) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.27(15) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.20(16) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.99(15) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.33(16) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.9 . . ?
C28 C29 C24 120.28(15) . . ?
C28 C29 H29 119.9 . . ?
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 1.4891(11) . ?
P1 C13 1.8546(16) . ?
P1 C23 1.8068(15) . ?
P1 C24 1.8112(15) . ?
C1 C2 1.404(2) . ?
C1 C6 1.414(2) . ?
C1 C14 1.482(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(2) . ?
C6 C7 1.482(2) . ?
C7 C8 1.401(2) . ?
C7 C12 1.400(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(2) . ?
C12 C13 1.515(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.512(2) . ?
C14 C15 1.350(2) . ?
C15 C16 1.509(3) . ?
C15 C17 1.507(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.386(2) . ?
C18 C23 1.395(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(2) . ?
C24 C25 1.401(2) . ?
C24 C29 1.397(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(2) . ?
C29 H29 0.9500 . ?
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
P1 C13 C14 C1 -76.13(15) . . . . ?
P1 C13 C14 C15 107.33(16) . . . . ?
P1 C24 C25 C26 -179.78(12) . . . . ?
P1 C24 C29 C28 179.77(12) . . . . ?
O1 P1 C13 C12 60.78(12) . . . . ?
O1 P1 C13 C14 -172.45(11) . . . . ?
O1 P1 C23 C18 -26.43(13) . . . . ?
O1 P1 C23 C22 154.45(12) . . . . ?
O1 P1 C24 C25 172.97(12) . . . . ?
O1 P1 C24 C29 -7.12(14) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C6 C7 C8 -162.39(14) . . . . ?
C1 C6 C7 C12 18.0(2) . . . . ?
C1 C14 C15 C16 178.74(16) . . . . ?
C1 C14 C15 C17 -3.0(3) . . . . ?
C2 C1 C6 C5 2.7(2) . . . . ?
C2 C1 C6 C7 -176.92(13) . . . . ?
C2 C1 C14 C13 142.21(15) . . . . ?
C2 C1 C14 C15 -41.4(2) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C4 C5 C6 C1 -0.8(2) . . . . ?
C4 C5 C6 C7 178.85(15) . . . . ?
C5 C6 C7 C8 18.0(2) . . . . ?
C5 C6 C7 C12 -161.63(14) . . . . ?
C6 C1 C2 C3 -2.4(2) . . . . ?
C6 C1 C14 C13 -34.35(19) . . . . ?
C6 C1 C14 C15 142.03(16) . . . . ?
C6 C7 C8 C9 179.48(14) . . . . ?
C6 C7 C12 C11 -179.45(13) . . . . ?
C6 C7 C12 C13 0.7(2) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C7 C12 C13 P1 96.32(14) . . . . ?
C7 C12 C13 C14 -34.21(18) . . . . ?
C8 C7 C12 C11 0.9(2) . . . . ?
C8 C7 C12 C13 -178.90(13) . . . . ?
C8 C9 C10 C11 1.1(2) . . . . ?
C9 C10 C11 C12 -1.1(2) . . . . ?
C10 C11 C12 C7 0.1(2) . . . . ?
C10 C11 C12 C13 179.87(14) . . . . ?
C11 C12 C13 P1 -83.49(15) . . . . ?
C11 C12 C13 C14 145.98(14) . . . . ?
C12 C7 C8 C9 -0.9(2) . . . . ?
C12 C13 C14 C1 49.90(17) . . . . ?
C12 C13 C14 C15 -126.64(16) . . . . ?
C13 P1 C23 C18 94.05(12) . . . . ?
C13 P1 C23 C22 -85.07(14) . . . . ?
C13 P1 C24 C25 53.07(15) . . . . ?
C13 P1 C24 C29 -127.02(12) . . . . ?
C13 C14 C15 C16 -5.2(2) . . . . ?
C13 C14 C15 C17 173.10(16) . . . . ?
C14 C1 C2 C3 -178.97(15) . . . . ?
C14 C1 C6 C5 179.41(14) . . . . ?
C14 C1 C6 C7 -0.2(2) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C19 C18 C23 P1 -178.29(12) . . . . ?
C19 C18 C23 C22 0.9(2) . . . . ?
C19 C20 C21 C22 0.4(2) . . . . ?
C20 C21 C22 C23 1.0(2) . . . . ?
C21 C22 C23 P1 177.46(12) . . . . ?
C21 C22 C23 C18 -1.6(2) . . . . ?
C23 P1 C13 C12 -61.08(12) . . . . ?
C23 P1 C13 C14 65.69(13) . . . . ?
C23 P1 C24 C25 -64.14(14) . . . . ?
C23 P1 C24 C29 115.77(12) . . . . ?
C23 C18 C19 C20 0.5(2) . . . . ?
C24 P1 C13 C12 -177.74(10) . . . . ?
C24 P1 C13 C14 -50.97(13) . . . . ?
C24 P1 C23 C18 -149.47(11) . . . . ?
C24 P1 C23 C22 31.41(15) . . . . ?
C24 C25 C26 C27 -0.6(2) . . . . ?
C25 C24 C29 C28 -0.3(2) . . . . ?
C25 C26 C27 C28 0.9(2) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C27 C28 C29 C24 0.6(2) . . . . ?
C29 C24 C25 C26 0.3(2) . . . . ?
