#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:28:57 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/02/1560245.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_1560245
loop_
_publ_author_name
'Handelmann, Jens'
'Babu, Chatla Naga'
'Steinert, Henning'
'Schwarz, Christopher'
'Scherpf, Thorsten'
'Kroll, Alexander'
'Gessner, Viktoria H.'
_publ_section_title
;
 Towards the rational design of ylide-substituted phosphines for
 gold(i)-catalysis: from inactive to ppm-level catalysis
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              4329
_journal_page_last               4337
_journal_paper_doi               10.1039/D1SC00105A
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C38 H44 P2'
_chemical_formula_sum            'C38 H44 P2'
_chemical_formula_weight         562.67
_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-2018/1
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.2428(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.29027(19)
_cell_length_b                   10.5467(2)
_cell_length_c                   29.0177(6)
_cell_measurement_reflns_used    8895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9690
_cell_measurement_theta_min      4.3920
_cell_volume                     3130.57(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4409
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25763
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.994
_diffrn_reflns_theta_min         4.426
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0546P)²+0.8729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5196
_reflns_number_total             6423
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00105a2.cif
_cod_data_source_block           CS051
_cod_depositor_comments
'Adding full bibliography for 1560241--1560250.cif.'
_cod_original_cell_volume        3130.59(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560245
_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.
;
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 0.53708(4) 0.40054(4) 0.62704(2) 0.01828(10) Uani 1 1 d . . . . .
P2 P 0.28630(4) 0.33667(4) 0.65991(2) 0.02034(11) Uani 1 1 d . . . . .
C1 C 0.37667(16) 0.43941(16) 0.62539(6) 0.0211(3) Uani 1 1 d . . . . .
C2 C 0.31376(16) 0.54811(16) 0.59860(6) 0.0232(3) Uani 1 1 d . . . . .
C3 C 0.32962(17) 0.67559(17) 0.61290(6) 0.0267(4) Uani 1 1 d . . . . .
C4 C 0.2550(2) 0.76961(18) 0.58858(7) 0.0340(4) Uani 1 1 d . . . . .
H4 H 0.265085 0.855176 0.598570 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1673(2) 0.7421(2) 0.55059(8) 0.0381(5) Uani 1 1 d . . . . .
H5 H 0.116939 0.807852 0.535044 0.046 Uiso 1 1 calc R U . . .
C6 C 0.1530(2) 0.6174(2) 0.53508(7) 0.0342(4) Uani 1 1 d . . . . .
H6 H 0.094061 0.597386 0.508569 0.041 Uiso 1 1 calc R U . . .
C7 C 0.22588(18) 0.52289(18) 0.55891(6) 0.0272(4) Uani 1 1 d . . . . .
H7 H 0.216286 0.438024 0.548100 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4225(2) 0.71392(18) 0.65387(7) 0.0327(4) Uani 1 1 d . . . . .
H8A H 0.512091 0.693160 0.648027 0.039 Uiso 1 1 calc R U . . .
H8B H 0.400853 0.668283 0.681449 0.039 Uiso 1 1 calc R U . . .
H8C H 0.415376 0.805405 0.658955 0.039 Uiso 1 1 calc R U . . .
C9 C 0.62125(16) 0.37936(16) 0.68543(6) 0.0213(3) Uani 1 1 d . . . . .
C10 C 0.57225(17) 0.43906(17) 0.72263(6) 0.0260(3) Uani 1 1 d . . . . .
H10 H 0.496630 0.490951 0.717383 0.031 Uiso 1 1 calc R U . . .
C11 C 0.63327(19) 0.42332(19) 0.76758(6) 0.0306(4) Uani 1 1 d . . . . .
H11 H 0.599403 0.464744 0.792782 0.037 Uiso 1 1 calc R U . . .
C12 C 0.74328(19) 0.34730(19) 0.77551(6) 0.0309(4) Uani 1 1 d . . . . .
H12 H 0.784455 0.336042 0.806159 0.037 Uiso 1 1 calc R U . . .
C13 C 0.79318(18) 0.28766(19) 0.73863(7) 0.0309(4) Uani 1 1 d . . . . .
H13 H 0.868660 0.235630 0.744044 0.037 Uiso 1 1 calc R U . . .
C14 C 0.73309(17) 0.30383(17) 0.69383(6) 0.0259(4) Uani 1 1 d . . . . .
H14 H 0.768166 0.263315 0.668691 0.031 Uiso 1 1 calc R U . . .
C15 C 0.62682(16) 0.51955(15) 0.59805(6) 0.0207(3) Uani 1 1 d . . . . .
C16 C 0.74841(17) 0.56283(18) 0.61739(6) 0.0270(4) Uani 1 1 d . . . . .
H16 H 0.784736 0.532208 0.646789 0.032 Uiso 1 1 calc R U . . .
C17 C 0.81705(18) 0.6511(2) 0.59365(7) 0.0332(4) Uani 1 1 d . . . . .
H17 H 0.900181 0.680082 0.606974 0.040 Uiso 1 1 calc R U . . .
C18 C 0.76529(18) 0.69687(18) 0.55098(7) 0.0297(4) Uani 1 1 d . . . . .
H18 H 0.812824 0.756628 0.534950 0.036 Uiso 1 1 calc R U . . .
C19 C 0.64403(18) 0.65536(17) 0.53169(6) 0.0264(4) Uani 1 1 d . . . . .
H19 H 0.607822 0.687610 0.502515 0.032 Uiso 1 1 calc R U . . .
C20 C 0.57480(16) 0.56677(17) 0.55468(6) 0.0235(3) Uani 1 1 d . . . . .
H20 H 0.491952 0.538019 0.541021 0.028 Uiso 1 1 calc R U . . .
C21 C 0.57442(15) 0.25093(16) 0.59882(6) 0.0208(3) Uani 1 1 d . . . . .
C22 C 0.54682(18) 0.13651(18) 0.62010(7) 0.0291(4) Uani 1 1 d . . . . .
H22 H 0.517005 0.137171 0.649960 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5627(2) 0.02229(18) 0.59787(8) 0.0347(4) Uani 1 1 d . . . . .
H23 H 0.544369 -0.055052 0.612647 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6054(2) 0.02021(18) 0.55401(7) 0.0344(4) Uani 1 1 d . . . . .
H24 H 0.615279 -0.058233 0.538671 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6334(2) 0.1324(2) 0.53295(7) 0.0333(4) Uani 1 1 d . . . . .
H25 H 0.662481 0.131185 0.502990 0.040 Uiso 1 1 calc R U . . .
C26 C 0.61931(18) 0.24780(17) 0.55527(6) 0.0263(4) Uani 1 1 d . . . . .
H26 H 0.640412 0.324647 0.540706 0.032 Uiso 1 1 calc R U . . .
C27 C 0.20095(16) 0.45584(16) 0.69436(6) 0.0219(3) Uani 1 1 d . . . . .
H27 H 0.265847 0.526040 0.700506 0.026 Uiso 1 1 calc R U . . .
C28 C 0.1776(2) 0.40822(18) 0.74265(6) 0.0295(4) Uani 1 1 d . . . . .
H28A H 0.258288 0.368283 0.757729 0.035 Uiso 1 1 calc R U . . .
H28B H 0.107500 0.343457 0.739825 0.035 Uiso 1 1 calc R U . . .
C29 C 0.1380(2) 0.51874(19) 0.77241(7) 0.0360(4) Uani 1 1 d . . . . .
H29A H 0.118818 0.485981 0.802922 0.043 Uiso 1 1 calc R U . . .
H29B H 0.211958 0.578912 0.777779 0.043 Uiso 1 1 calc R U . . .
C30 C 0.0185(2) 0.58845(18) 0.74943(7) 0.0333(4) Uani 1 1 d . . . . .
H30A H -0.058518 0.531698 0.747938 0.040 Uiso 1 1 calc R U . . .
H30B H 0.000513 0.663193 0.768379 0.040 Uiso 1 1 calc R U . . .
C31 C 0.03900(18) 0.63137(17) 0.70088(6) 0.0273(4) Uani 1 1 d . . . . .
H31A H 0.108015 0.697138 0.702734 0.033 Uiso 1 1 calc R U . . .
H31B H -0.042795 0.669749 0.685971 0.033 Uiso 1 1 calc R U . . .
C32 C 0.07856(17) 0.52105(17) 0.67114(6) 0.0251(3) Uani 1 1 d . . . . .
H32A H 0.006076 0.459033 0.666613 0.030 Uiso 1 1 calc R U . . .
H32B H 0.095584 0.553101 0.640292 0.030 Uiso 1 1 calc R U . . .
C33 C 0.14989(16) 0.26647(16) 0.62022(6) 0.0223(3) Uani 1 1 d . . . . .
H33 H 0.100674 0.336715 0.603002 0.027 Uiso 1 1 calc R U . . .
C34 C 0.05454(17) 0.19093(17) 0.64700(6) 0.0252(3) Uani 1 1 d . . . . .
H34A H 0.102518 0.122237 0.664812 0.030 Uiso 1 1 calc R U . . .
H34B H 0.016842 0.247634 0.669266 0.030 Uiso 1 1 calc R U . . .
C35 C -0.05529(17) 0.13386(18) 0.61388(6) 0.0281(4) Uani 1 1 d . . . . .
H35A H -0.113901 0.083959 0.631818 0.034 Uiso 1 1 calc R U . . .
H35B H -0.107367 0.203041 0.597913 0.034 Uiso 1 1 calc R U . . .
C36 C -0.00229(19) 0.04845(19) 0.57785(7) 0.0314(4) Uani 1 1 d . . . . .
H36A H -0.075476 0.018849 0.555465 0.038 Uiso 1 1 calc R U . . .
H36B H 0.039762 -0.026900 0.593402 0.038 Uiso 1 1 calc R U . . .
C37 C 0.09702(19) 0.11890(19) 0.55193(7) 0.0313(4) Uani 1 1 d . . . . .
H37A H 0.051681 0.186104 0.532518 0.038 Uiso 1 1 calc R U . . .
H37B H 0.136260 0.059019 0.531106 0.038 Uiso 1 1 calc R U . . .
C38 C 0.20528(17) 0.17862(17) 0.58506(6) 0.0254(3) Uani 1 1 d . . . . .
H38A H 0.264307 0.227668 0.567014 0.031 Uiso 1 1 calc R U . . .
H38B H 0.257318 0.110717 0.601847 0.031 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'
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
C1 P1 C15 111.20(8) . . ?
C1 P1 C9 114.62(8) . . ?
C15 P1 C9 107.43(8) . . ?
C1 P1 C21 116.42(8) . . ?
C15 P1 C21 104.20(8) . . ?
C9 P1 C21 101.93(8) . . ?
C1 P2 C33 107.11(8) . . ?
C1 P2 C27 101.11(8) . . ?
C33 P2 C27 103.26(7) . . ?
C2 C1 P1 124.46(12) . . ?
C2 C1 P2 122.05(12) . . ?
P1 C1 P2 113.48(9) . . ?
C7 C2 C3 117.60(16) . . ?
C7 C2 C1 118.93(16) . . ?
C3 C2 C1 123.28(16) . . ?
C4 C3 C2 119.21(18) . . ?
C4 C3 C8 118.51(17) . . ?
C2 C3 C8 122.27(16) . . ?
C5 C4 C3 122.05(19) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 119.66(19) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 119.03(19) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 122.41(18) . . ?
C6 C7 H7 118.8 . . ?
C2 C7 H7 118.8 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 118.89(16) . . ?
C10 C9 P1 119.22(13) . . ?
C14 C9 P1 121.89(13) . . ?
C9 C10 C11 120.51(17) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.05(17) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.90(17) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.15(17) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.50(17) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C16 C15 C20 118.92(15) . . ?
C16 C15 P1 121.31(13) . . ?
C20 C15 P1 119.76(13) . . ?
C15 C16 C17 120.08(17) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.62(17) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.74(17) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.40(17) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.25(16) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C26 C21 C22 118.93(16) . . ?
C26 C21 P1 122.06(13) . . ?
C22 C21 P1 118.80(13) . . ?
C23 C22 C21 120.33(17) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.34(18) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.64(18) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.49(18) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.26(17) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C32 C27 C28 110.33(14) . . ?
C32 C27 P2 118.48(12) . . ?
C28 C27 P2 113.32(12) . . ?
C32 C27 H27 104.4 . . ?
C28 C27 H27 104.4 . . ?
P2 C27 H27 104.4 . . ?
C27 C28 C29 110.13(15) . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C28 111.82(16) . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 111.31(16) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 111.69(15) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C27 C32 C31 110.55(14) . . ?
C27 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C38 C33 C34 109.07(14) . . ?
C38 C33 P2 109.93(11) . . ?
C34 C33 P2 111.80(12) . . ?
C38 C33 H33 108.7 . . ?
C34 C33 H33 108.7 . . ?
P2 C33 H33 108.7 . . ?
C35 C34 C33 110.82(14) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 111.67(15) . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C37 111.03(16) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C38 111.87(15) . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C33 111.71(14) . . ?
C37 C38 H38A 109.3 . . ?
C33 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C33 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
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 C1 1.6964(17) . ?
P1 C15 1.8179(17) . ?
P1 C9 1.8307(17) . ?
P1 C21 1.8375(17) . ?
P2 C1 1.8014(17) . ?
P2 C33 1.8691(17) . ?
P2 C27 1.8818(17) . ?
C1 C2 1.493(2) . ?
C2 C7 1.410(3) . ?
C2 C3 1.411(2) . ?
C3 C4 1.397(3) . ?
C3 C8 1.498(3) . ?
C4 C5 1.377(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.391(2) . ?
C9 C14 1.399(2) . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.391(2) . ?
C15 C20 1.404(2) . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.392(2) . ?
C21 C22 1.399(2) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.526(2) . ?
C27 C28 1.532(2) . ?
C27 H27 1.0000 . ?
C28 C29 1.532(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.523(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.516(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.530(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.533(2) . ?
C33 C34 1.539(2) . ?
C33 H33 1.0000 . ?
C34 C35 1.526(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.525(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.526(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.526(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
