#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:45:08 +0300 (Tue, 05 May 2020) $
#$Revision: 251564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126170.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_7126170
loop_
_publ_author_name
'Xing, Chang'
'Liu, Jianxun'
'Chen, Fang'
'Li, Yuanyuan'
'Lv, Changjian'
'Peng, Qiuchen'
'Hou, Hongwei'
'Li, Kai'
_publ_section_title
;
 Diphenyl-1-pyrenylphosphine: photo-triggered AIE/ACQ transition with
 remarkable third-order nonlinear optical signal change.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4220
_journal_page_last               4223
_journal_paper_doi               10.1039/d0cc01031f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C28 H19 O P'
_chemical_formula_sum            'C28 H19 O P'
_chemical_formula_weight         402.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-16
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-23 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.14(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.042(10)
_cell_length_b                   21.62(3)
_cell_length_c                   21.34(3)
_cell_measurement_reflns_used    7969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.16
_cell_volume                     4107(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1701
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            85193
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         2.156
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1094 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.9561.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.0643
_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)+(0.0464P)²+1.5864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4731
_reflns_number_total             9499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01031f2.cif
_cod_data_source_block           mo_20191215m_0m
_cod_depositor_comments
'Adding full bibliography for 7126169--7126170.cif.'
_cod_original_cell_volume        4106(9)
_cod_database_code               7126170
_shelx_shelxl_version_number     2016/6
_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
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C47(H47),
  C48(H48), C50(H50), C51(H51), C52(H52), C55(H55), C56(H56)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.15407(8) 0.79800(3) 0.20712(3) 0.03350(18) Uani 1 1 d . . . . .
C1 C 0.0457(3) 0.86560(12) 0.17991(12) 0.0344(6) Uani 1 1 d . . . . .
O1 O 0.0872(2) 0.74075(8) 0.17611(8) 0.0425(5) Uani 1 1 d . . . . .
C2 C -0.0093(3) 0.90785(13) 0.21844(14) 0.0475(7) Uani 1 1 d . . . . .
H2 H 0.010253 0.902615 0.262384 0.057 Uiso 1 1 calc R . . . .
C3 C -0.0936(3) 0.95818(15) 0.19211(19) 0.0609(9) Uani 1 1 d . . . . .
H3 H -0.131274 0.986376 0.218224 0.073 Uiso 1 1 calc R . . . .
C4 C -0.1208(3) 0.96596(16) 0.12752(19) 0.0647(10) Uani 1 1 d . . . . .
H4 H -0.178498 0.999209 0.109586 0.078 Uiso 1 1 calc R . . . .
C5 C -0.0639(4) 0.92532(17) 0.08946(16) 0.0653(9) Uani 1 1 d . . . . .
H5 H -0.080429 0.931597 0.045669 0.078 Uiso 1 1 calc R . . . .
C6 C 0.0168(3) 0.87563(14) 0.11484(13) 0.0473(8) Uani 1 1 d . . . . .
H6 H 0.053380 0.847813 0.088033 0.057 Uiso 1 1 calc R . . . .
C7 C 0.3357(3) 0.81457(13) 0.18715(11) 0.0353(6) Uani 1 1 d . . . . .
C8 C 0.3917(3) 0.87403(14) 0.18580(13) 0.0449(7) Uani 1 1 d . . . . .
H8 H 0.337340 0.907135 0.197889 0.054 Uiso 1 1 calc R . . . .
C9 C 0.5272(3) 0.88461(15) 0.16670(14) 0.0534(8) Uani 1 1 d . . . . .
H9 H 0.563805 0.924738 0.165786 0.064 Uiso 1 1 calc R . . . .
C10 C 0.6078(3) 0.83615(17) 0.14910(14) 0.0566(9) Uani 1 1 d . . . . .
H10 H 0.699622 0.843336 0.136480 0.068 Uiso 1 1 calc R . . . .
C11 C 0.5541(3) 0.77729(16) 0.14997(15) 0.0583(9) Uani 1 1 d . . . . .
H11 H 0.609336 0.744434 0.137956 0.070 Uiso 1 1 calc R . . . .
C12 C 0.4178(3) 0.76635(13) 0.16867(13) 0.0457(7) Uani 1 1 d . . . . .
H12 H 0.381282 0.726148 0.168775 0.055 Uiso 1 1 calc R . . . .
C13 C 0.1735(3) 0.79828(12) 0.29272(11) 0.0347(6) Uani 1 1 d . . . . .
C14 C 0.3089(3) 0.81613(13) 0.33030(13) 0.0458(7) Uani 1 1 d . . . . .
H14 H 0.389423 0.826860 0.310759 0.055 Uiso 1 1 calc R . . . .
C15 C 0.3261(3) 0.81823(14) 0.39594(13) 0.0536(8) Uani 1 1 d . . . . .
H15 H 0.417747 0.830426 0.419705 0.064 Uiso 1 1 calc R . . . .
C16 C 0.2096(3) 0.80251(14) 0.42671(13) 0.0464(7) Uani 1 1 d . . . . .
C17 C 0.0705(3) 0.78389(12) 0.39021(12) 0.0397(7) Uani 1 1 d . . . . .
C18 C 0.0521(3) 0.78148(12) 0.32235(12) 0.0353(6) Uani 1 1 d . . . . .
C19 C -0.0908(3) 0.76173(13) 0.28776(13) 0.0439(7) Uani 1 1 d . . . . .
H19 H -0.105566 0.760438 0.243538 0.053 Uiso 1 1 calc R . . . .
C20 C -0.2039(3) 0.74506(14) 0.31746(14) 0.0518(8) Uani 1 1 d . . . . .
H20 H -0.294422 0.732160 0.293313 0.062 Uiso 1 1 calc R . . . .
C21 C -0.1884(4) 0.74668(13) 0.38538(14) 0.0485(8) Uani 1 1 d . . . . .
C22 C -0.3056(4) 0.73009(15) 0.41697(16) 0.0625(9) Uani 1 1 d . . . . .
H22 H -0.397066 0.716852 0.393866 0.075 Uiso 1 1 calc R . . . .
C23 C -0.2850(5) 0.73345(17) 0.48294(18) 0.0737(11) Uani 1 1 d . . . . .
H23 H -0.363516 0.722726 0.503678 0.088 Uiso 1 1 calc R . . . .
C24 C -0.1505(5) 0.75235(16) 0.51806(17) 0.0691(11) Uani 1 1 d . . . . .
H24 H -0.139740 0.754293 0.562163 0.083 Uiso 1 1 calc R . . . .
C25 C -0.0299(4) 0.76867(13) 0.48888(14) 0.0532(9) Uani 1 1 d . . . . .
C26 C -0.0502(3) 0.76638(13) 0.42108(13) 0.0431(7) Uani 1 1 d . . . . .
C27 C 0.2256(4) 0.80351(15) 0.49494(13) 0.0600(9) Uani 1 1 d . . . . .
H27 H 0.316706 0.815577 0.519240 0.072 Uiso 1 1 calc R . . . .
C28 C 0.1128(4) 0.78755(15) 0.52393(14) 0.0619(10) Uani 1 1 d . . . . .
H28 H 0.126903 0.788656 0.568146 0.074 Uiso 1 1 calc R . . . .
O2 O 0.4960(2) 0.63061(9) 0.12922(10) 0.0574(6) Uani 1 1 d . . . . .
P2 P 0.55582(8) 0.57185(3) 0.15854(4) 0.0412(2) Uani 1 1 d . . . . .
C29 C 0.4402(3) 0.50617(13) 0.13073(13) 0.0387(7) Uani 1 1 d . . . . .
C30 C 0.3910(3) 0.50079(16) 0.06597(14) 0.0553(8) Uani 1 1 d . . . . .
H30 H 0.412766 0.531903 0.038889 0.066 Uiso 1 1 calc R . . . .
C31 C 0.3097(4) 0.44958(18) 0.04098(16) 0.0690(10) Uani 1 1 d . . . . .
H31 H 0.279008 0.445832 -0.002797 0.083 Uiso 1 1 calc R . . . .
C32 C 0.2748(4) 0.40464(17) 0.08069(18) 0.0666(10) Uani 1 1 d . . . . .
H32 H 0.220076 0.370207 0.063894 0.080 Uiso 1 1 calc R . . . .
C33 C 0.3195(4) 0.40982(15) 0.14479(17) 0.0614(9) Uani 1 1 d . . . . .
H33 H 0.293418 0.379405 0.171692 0.074 Uiso 1 1 calc R . . . .
C34 C 0.4031(3) 0.45992(14) 0.16980(15) 0.0519(8) Uani 1 1 d . . . . .
H34 H 0.435063 0.462720 0.213579 0.062 Uiso 1 1 calc R . . . .
C35 C 0.7367(3) 0.55355(13) 0.13937(13) 0.0410(7) Uani 1 1 d . . . . .
C36 C 0.7807(3) 0.49429(15) 0.12788(15) 0.0547(8) Uani 1 1 d . . . . .
H36 H 0.715722 0.461406 0.130485 0.066 Uiso 1 1 calc R . . . .
C37 C 0.9195(4) 0.48326(17) 0.11263(17) 0.0716(10) Uani 1 1 d . . . . .
H37 H 0.947875 0.443149 0.104306 0.086 Uiso 1 1 calc R . . . .
C38 C 1.0162(4) 0.5315(2) 0.10971(18) 0.0781(11) Uani 1 1 d . . . . .
H38 H 1.110446 0.524047 0.099539 0.094 Uiso 1 1 calc R . . . .
C39 C 0.9748(4) 0.59014(19) 0.12160(17) 0.0690(10) Uani 1 1 d . . . . .
H39 H 1.041222 0.622684 0.119813 0.083 Uiso 1 1 calc R . . . .
C40 C 0.8359(3) 0.60157(15) 0.13622(15) 0.0566(8) Uani 1 1 d . . . . .
H40 H 0.808187 0.641882 0.144067 0.068 Uiso 1 1 calc R . . . .
C41 C 0.5820(3) 0.56967(13) 0.24462(13) 0.0415(7) Uani 1 1 d . . . . .
C42 C 0.7170(3) 0.54855(15) 0.27998(15) 0.0565(8) Uani 1 1 d . . . . .
H42 H 0.794099 0.537156 0.258685 0.068 Uiso 1 1 calc R . . . .
C43 C 0.7400(4) 0.54399(17) 0.34501(16) 0.0648(10) Uani 1 1 d . . . . .
H43 H 0.831813 0.529713 0.366820 0.078 Uiso 1 1 calc R . . . .
C44 C 0.6293(4) 0.56024(15) 0.37835(14) 0.0540(8) Uani 1 1 d . . . . .
C45 C 0.4903(3) 0.58268(12) 0.34485(13) 0.0425(7) Uani 1 1 d . . . . .
C46 C 0.4655(3) 0.58738(12) 0.27738(12) 0.0392(7) Uani 1 1 d . . . . .
C47 C 0.3230(3) 0.60984(13) 0.24591(13) 0.0445(7) Uani 1 1 d . . . . .
H47 H 0.305544 0.613881 0.201833 0.053 Uiso 1 1 calc R . . . .
C48 C 0.2134(3) 0.62530(14) 0.27821(14) 0.0499(8) Uani 1 1 d . . . . .
H48 H 0.121863 0.639464 0.256055 0.060 Uiso 1 1 calc R . . . .
C49 C 0.2355(4) 0.62031(13) 0.34645(14) 0.0480(8) Uani 1 1 d . . . . .
C50 C 0.1224(4) 0.63431(14) 0.38053(16) 0.0602(9) Uani 1 1 d . . . . .
H50 H 0.029385 0.647583 0.359020 0.072 Uiso 1 1 calc R . . . .
C51 C 0.1464(5) 0.62878(15) 0.44573(17) 0.0696(10) Uani 1 1 d . . . . .
H51 H 0.068937 0.637928 0.467667 0.084 Uiso 1 1 calc R . . . .
C52 C 0.2832(5) 0.60996(16) 0.47898(16) 0.0724(11) Uani 1 1 d . . . . .
H52 H 0.298219 0.607313 0.523144 0.087 Uiso 1 1 calc R . . . .
C53 C 0.3995(4) 0.59480(14) 0.44658(14) 0.0575(9) Uani 1 1 d . . . . .
C54 C 0.3749(3) 0.59959(13) 0.37908(13) 0.0452(7) Uani 1 1 d . . . . .
C55 C 0.6487(4) 0.55534(18) 0.44612(16) 0.0740(11) Uani 1 1 d . . . . .
H55 H 0.738775 0.539833 0.468389 0.089 Uiso 1 1 calc R . . . .
C56 C 0.5419(5) 0.57231(18) 0.47837(16) 0.0754(11) Uani 1 1 d . . . . .
H56 H 0.560271 0.569469 0.522546 0.090 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 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 C7 103.28(13) . . ?
C1 P1 C13 105.94(12) . . ?
O1 P1 C1 112.22(14) . . ?
O1 P1 C7 112.17(12) . . ?
O1 P1 C13 114.48(12) . . ?
C7 P1 C13 107.96(12) . . ?
C2 C1 P1 125.4(2) . . ?
C2 C1 C6 118.1(3) . . ?
C6 C1 P1 116.6(2) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C8 C7 P1 122.8(2) . . ?
C12 C7 P1 118.5(2) . . ?
C12 C7 C8 118.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.5(3) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 P1 120.1(2) . . ?
C14 C13 C18 119.2(2) . . ?
C18 C13 P1 120.6(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 C27 122.0(3) . . ?
C17 C16 C27 118.8(3) . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 C26 120.0(3) . . ?
C26 C17 C18 119.9(3) . . ?
C13 C18 C17 119.0(2) . . ?
C13 C18 C19 123.3(2) . . ?
C17 C18 C19 117.7(2) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.9(3) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 122.3(3) . . ?
C22 C21 C26 119.4(3) . . ?
C26 C21 C20 118.3(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(3) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 118.2(3) . . ?
C24 C25 C28 122.9(3) . . ?
C26 C25 C28 118.9(3) . . ?
C17 C26 C25 119.2(3) . . ?
C21 C26 C17 120.6(3) . . ?
C21 C26 C25 120.1(3) . . ?
C16 C27 H27 119.4 . . ?
C28 C27 C16 121.3(3) . . ?
C28 C27 H27 119.4 . . ?
C25 C28 H28 119.1 . . ?
C27 C28 C25 121.7(3) . . ?
C27 C28 H28 119.1 . . ?
O2 P2 C29 113.00(15) . . ?
O2 P2 C35 111.88(13) . . ?
O2 P2 C41 115.16(13) . . ?
C29 P2 C41 106.16(13) . . ?
C35 P2 C29 104.49(14) . . ?
C35 P2 C41 105.28(13) . . ?
C30 C29 P2 117.5(2) . . ?
C30 C29 C34 118.3(3) . . ?
C34 C29 P2 124.1(2) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C36 C35 P2 123.3(2) . . ?
C36 C35 C40 118.7(3) . . ?
C40 C35 P2 118.0(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(3) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.3(3) . . ?
C39 C40 H40 119.8 . . ?
C42 C41 P2 120.2(2) . . ?
C42 C41 C46 118.6(3) . . ?
C46 C41 P2 121.2(2) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.3(3) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C45 119.3(3) . . ?
C43 C44 C55 122.3(3) . . ?
C45 C44 C55 118.4(3) . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 C54 119.6(3) . . ?
C46 C45 C54 120.2(3) . . ?
C41 C46 C45 118.9(3) . . ?
C41 C46 C47 123.2(3) . . ?
C45 C46 C47 117.9(2) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.9(3) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.1(3) . . ?
C49 C48 H48 119.4 . . ?
C50 C49 C48 122.0(3) . . ?
C50 C49 C54 119.3(3) . . ?
C54 C49 C48 118.6(3) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.8(3) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(3) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.1(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C54 119.2(3) . . ?
C52 C53 C56 122.6(3) . . ?
C54 C53 C56 118.2(3) . . ?
C49 C54 C45 120.2(3) . . ?
C49 C54 C53 119.6(3) . . ?
C53 C54 C45 120.2(3) . . ?
C44 C55 H55 119.0 . . ?
C56 C55 C44 122.1(3) . . ?
C56 C55 H55 119.0 . . ?
C53 C56 H56 119.3 . . ?
C55 C56 C53 121.5(3) . . ?
C55 C56 H56 119.3 . . ?
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 1.798(3) . ?
P1 O1 1.481(2) . ?
P1 C7 1.804(3) . ?
P1 C13 1.804(3) . ?
C1 C2 1.379(4) . ?
C1 C6 1.384(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.357(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.357(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(4) . ?
C7 C12 1.377(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.363(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(4) . ?
C13 C18 1.408(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(4) . ?
C16 C17 1.417(4) . ?
C16 C27 1.438(4) . ?
C17 C18 1.429(4) . ?
C17 C26 1.421(4) . ?
C18 C19 1.435(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.343(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.432(4) . ?
C21 C22 1.400(4) . ?
C21 C26 1.410(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(4) . ?
C25 C26 1.427(4) . ?
C25 C28 1.432(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.328(4) . ?
C28 H28 0.9300 . ?
O2 P2 1.476(2) . ?
P2 C29 1.801(3) . ?
P2 C35 1.799(3) . ?
P2 C41 1.811(4) . ?
C29 C30 1.380(4) . ?
C29 C34 1.380(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.362(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.361(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(4) . ?
C35 C40 1.381(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.372(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.368(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.359(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.369(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(4) . ?
C41 C46 1.415(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.370(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.372(4) . ?
C44 C45 1.418(4) . ?
C44 C55 1.430(5) . ?
C45 C46 1.421(4) . ?
C45 C54 1.423(4) . ?
C46 C47 1.429(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.345(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.439(4) . ?
C49 C50 1.388(4) . ?
C49 C54 1.402(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.375(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.374(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.396(5) . ?
C53 C54 1.422(4) . ?
C53 C56 1.430(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.333(5) . ?
C56 H56 0.9300 . ?
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 C1 C2 C3 -179.2(2) . . . . ?
P1 C1 C6 C5 -180.0(2) . . . . ?
P1 C7 C8 C9 -176.2(2) . . . . ?
P1 C7 C12 C11 176.8(2) . . . . ?
P1 C13 C14 C15 178.5(2) . . . . ?
P1 C13 C18 C17 -178.31(19) . . . . ?
P1 C13 C18 C19 1.8(4) . . . . ?
C1 P1 C7 C8 30.5(3) . . . . ?
C1 P1 C7 C12 -145.4(2) . . . . ?
C1 P1 C13 C14 -103.7(2) . . . . ?
C1 P1 C13 C18 75.4(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
O1 P1 C1 C2 125.6(2) . . . . ?
O1 P1 C1 C6 -54.9(2) . . . . ?
O1 P1 C7 C8 151.5(2) . . . . ?
O1 P1 C7 C12 -24.3(2) . . . . ?
O1 P1 C13 C14 132.1(2) . . . . ?
O1 P1 C13 C18 -48.8(2) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C4 C5 C6 C1 -1.2(5) . . . . ?
C6 C1 C2 C3 1.3(4) . . . . ?
C7 P1 C1 C2 -113.4(2) . . . . ?
C7 P1 C1 C6 66.1(2) . . . . ?
C7 P1 C13 C14 6.4(3) . . . . ?
C7 P1 C13 C18 -174.5(2) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C7 C12 C11 0.8(4) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C7 -0.6(5) . . . . ?
C12 C7 C8 C9 -0.4(4) . . . . ?
C13 P1 C1 C2 0.0(3) . . . . ?
C13 P1 C1 C6 179.5(2) . . . . ?
C13 P1 C7 C8 -81.4(2) . . . . ?
C13 P1 C7 C12 102.7(2) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C13 C18 C19 C20 179.0(3) . . . . ?
C14 C13 C18 C17 0.7(4) . . . . ?
C14 C13 C18 C19 -179.2(3) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C14 C15 C16 C27 179.1(3) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C15 C16 C17 C26 178.8(3) . . . . ?
C15 C16 C27 C28 -179.2(3) . . . . ?
C16 C17 C18 C13 -0.5(4) . . . . ?
C16 C17 C18 C19 179.4(3) . . . . ?
C16 C17 C26 C21 -178.8(3) . . . . ?
C16 C17 C26 C25 0.9(4) . . . . ?
C16 C27 C28 C25 -0.1(5) . . . . ?
C17 C16 C27 C28 -0.2(5) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C18 C13 C14 C15 -0.6(4) . . . . ?
C18 C17 C26 C21 -0.1(4) . . . . ?
C18 C17 C26 C25 179.6(2) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 C22 179.3(3) . . . . ?
C19 C20 C21 C26 0.0(4) . . . . ?
C20 C21 C22 C23 -179.0(3) . . . . ?
C20 C21 C26 C17 -0.2(4) . . . . ?
C20 C21 C26 C25 -180.0(3) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C21 C26 C17 -179.6(3) . . . . ?
C22 C21 C26 C25 0.7(4) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C23 C24 C25 C28 -178.9(3) . . . . ?
C24 C25 C26 C17 178.9(3) . . . . ?
C24 C25 C26 C21 -1.4(4) . . . . ?
C24 C25 C28 C27 -179.3(3) . . . . ?
C26 C17 C18 C13 -179.2(2) . . . . ?
C26 C17 C18 C19 0.7(4) . . . . ?
C26 C21 C22 C23 0.3(4) . . . . ?
C26 C25 C28 C27 0.7(5) . . . . ?
C27 C16 C17 C18 -179.0(3) . . . . ?
C27 C16 C17 C26 -0.2(4) . . . . ?
C28 C25 C26 C17 -1.1(4) . . . . ?
C28 C25 C26 C21 178.6(3) . . . . ?
O2 P2 C29 C30 46.5(3) . . . . ?
O2 P2 C29 C34 -136.2(2) . . . . ?
O2 P2 C35 C36 -142.7(3) . . . . ?
O2 P2 C35 C40 37.5(3) . . . . ?
O2 P2 C41 C42 -131.5(2) . . . . ?
O2 P2 C41 C46 50.5(3) . . . . ?
P2 C29 C30 C31 175.9(2) . . . . ?
P2 C29 C34 C33 -177.2(2) . . . . ?
P2 C35 C36 C37 179.1(3) . . . . ?
P2 C35 C40 C39 -179.8(2) . . . . ?
P2 C41 C42 C43 -177.6(3) . . . . ?
P2 C41 C46 C45 177.8(2) . . . . ?
P2 C41 C46 C47 -2.1(4) . . . . ?
C29 P2 C35 C36 -20.1(3) . . . . ?
C29 P2 C35 C40 160.0(2) . . . . ?
C29 P2 C41 C42 102.7(3) . . . . ?
C29 P2 C41 C46 -75.4(3) . . . . ?
C29 C30 C31 C32 1.5(5) . . . . ?
C30 C29 C34 C33 0.1(4) . . . . ?
C30 C31 C32 C33 0.0(5) . . . . ?
C31 C32 C33 C34 -1.4(5) . . . . ?
C32 C33 C34 C29 1.4(5) . . . . ?
C34 C29 C30 C31 -1.5(4) . . . . ?
C35 P2 C29 C30 -75.4(2) . . . . ?
C35 P2 C29 C34 101.9(3) . . . . ?
C35 P2 C41 C42 -7.7(3) . . . . ?
C35 P2 C41 C46 174.2(2) . . . . ?
C35 C36 C37 C38 1.0(5) . . . . ?
C36 C35 C40 C39 0.3(5) . . . . ?
C36 C37 C38 C39 -0.3(6) . . . . ?
C37 C38 C39 C40 -0.4(6) . . . . ?
C38 C39 C40 C35 0.4(5) . . . . ?
C40 C35 C36 C37 -1.0(5) . . . . ?
C41 P2 C29 C30 173.6(2) . . . . ?
C41 P2 C29 C34 -9.1(3) . . . . ?
C41 P2 C35 C36 91.5(3) . . . . ?
C41 P2 C35 C40 -88.3(3) . . . . ?
C41 C42 C43 C44 0.1(5) . . . . ?
C41 C46 C47 C48 178.8(3) . . . . ?
C42 C41 C46 C45 -0.3(4) . . . . ?
C42 C41 C46 C47 179.8(3) . . . . ?
C42 C43 C44 C45 -0.8(5) . . . . ?
C42 C43 C44 C55 179.2(3) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
C43 C44 C45 C54 180.0(3) . . . . ?
C43 C44 C55 C56 178.7(4) . . . . ?
C44 C45 C46 C41 -0.4(4) . . . . ?
C44 C45 C46 C47 179.5(3) . . . . ?
C44 C45 C54 C49 -178.3(3) . . . . ?
C44 C45 C54 C53 0.9(4) . . . . ?
C44 C55 C56 C53 1.8(6) . . . . ?
C45 C44 C55 C56 -1.4(5) . . . . ?
C45 C46 C47 C48 -1.1(4) . . . . ?
C46 C41 C42 C43 0.5(5) . . . . ?
C46 C45 C54 C49 0.7(4) . . . . ?
C46 C45 C54 C53 179.9(3) . . . . ?
C46 C47 C48 C49 0.5(5) . . . . ?
C47 C48 C49 C50 -178.1(3) . . . . ?
C47 C48 C49 C54 0.8(4) . . . . ?
C48 C49 C50 C51 179.6(3) . . . . ?
C48 C49 C54 C45 -1.3(4) . . . . ?
C48 C49 C54 C53 179.5(3) . . . . ?
C49 C50 C51 C52 0.7(5) . . . . ?
C50 C49 C54 C45 177.5(3) . . . . ?
C50 C49 C54 C53 -1.6(4) . . . . ?
C50 C51 C52 C53 -1.4(5) . . . . ?
C51 C52 C53 C54 0.5(5) . . . . ?
C51 C52 C53 C56 -177.1(3) . . . . ?
C52 C53 C54 C45 -178.2(3) . . . . ?
C52 C53 C54 C49 1.0(4) . . . . ?
C52 C53 C56 C55 176.7(4) . . . . ?
C54 C45 C46 C41 -179.4(2) . . . . ?
C54 C45 C46 C47 0.5(4) . . . . ?
C54 C49 C50 C51 0.8(5) . . . . ?
C54 C53 C56 C55 -0.9(5) . . . . ?
C55 C44 C45 C46 -179.0(3) . . . . ?
C55 C44 C45 C54 0.0(4) . . . . ?
C56 C53 C54 C45 -0.4(4) . . . . ?
C56 C53 C54 C49 178.7(3) . . . . ?
