#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:17:26 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290176 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714921.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_7714921
loop_
_publ_author_name
'Biskup, David'
'Schnakenburg, Gregor'
'Espinosa Ferao, Arturo'
'Streubel, Rainer'
_publ_section_title
;
 Access to ligand-stabilized PH-containing phosphenium complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2517
_journal_page_last               2525
_journal_paper_doi               10.1039/d3dt03869f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C24 H17 O6 P W), C4 H8 O'
_chemical_formula_sum            'C52 H42 O13 P2 W2'
_chemical_formula_weight         1304.49
_chemical_name_systematic        DB-403
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-23 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                97.985(3)
_cell_angle_beta                 91.166(4)
_cell_angle_gamma                109.171(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3995(9)
_cell_length_b                   11.6790(10)
_cell_length_c                   12.0501(11)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.33
_cell_volume                     1234.3(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.868
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.786
_exptl_absorpt_correction_T_max  0.745472
_exptl_absorpt_correction_T_min  0.588614
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1118 before and 0.0676 after correction.
 The Ratio of minimum to maximum transmission is 0.79.

Final HKLF 4 output contains 96125 reflections, Rint = 0.1977
 (30273 with I > 3sig(I), Rint = 0.1238)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.081
_refine_diff_density_min         -2.819
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0566
_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)+(0.0125P)²+18.8775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4361
_reflns_number_total             4891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03869f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7714921--7714928.cif.'
_cod_database_code               7714921
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_max   0.448
_shelx_estimated_absorpt_t_min   0.251
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.592(6)
 0.093(3) 0.181(3) 0.109(3) 0.025(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All P(H) groups
 At 1.5 times of:
  All O(H) groups
3. Restrained distances
 O7-C28 = O7-C25
 1.44 with sigma of 0.02
 C28-C27 = C26-C25
 1.53 with sigma of 0.02
 C27-C26
 1.54 with sigma of 0.02
 O7-C27 = O7-C26 = C28-C26 = C27-C25
 2.38 with sigma of 0.04
 C27-C25 \\sim C28-C26
 with sigma of 0.04
 O7-C27 \\sim O7-C26
 with sigma of 0.04
 C28-C27 \\sim C27-C26 \\sim C26-C25
 with sigma of 0.02
 O7-C28 \\sim O7-C25
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O7 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C27 \\sim C26 \\sim C28 \\sim O7: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(C25) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C27) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 O7, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O7(0.5) C25(0.5) H25A(0.5) H25B(0.5) C26(0.5) H26A(0.5) H26B(0.5)
 C27(0.5) H27A(0.5) H27B(0.5) C28(0.5) H28A(0.5) H28B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
7.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
W W 0.25088(5) 0.10908(4) 0.35869(4) 0.01469(14) Uani 1 1 d . . . . .
P P 0.3567(3) 0.3341(3) 0.3412(2) 0.0163(6) Uani 1 1 d . . . . .
H H 0.241(12) 0.389(10) 0.368(9) 0.020 Uiso 1 1 d . U . . .
O1 O 0.4924(8) 0.4106(7) 0.4292(7) 0.0205(17) Uani 1 1 d . . . . .
H1 H 0.540679 0.365314 0.445490 0.031 Uiso 1 1 calc R U . . .
O2 O 0.5774(9) 0.0933(9) 0.4091(7) 0.033(2) Uani 1 1 d . . . . .
O3 O 0.2263(10) 0.1967(9) 0.6164(8) 0.037(2) Uani 1 1 d . . . . .
O4 O -0.0830(9) 0.1101(8) 0.3095(8) 0.032(2) Uani 1 1 d . . . . .
O5 O 0.2753(9) 0.0004(7) 0.1050(7) 0.0249(18) Uani 1 1 d . . . . .
O6 O 0.1069(9) -0.1599(8) 0.4103(8) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.4080(11) 0.3948(10) 0.2021(9) 0.015(2) Uani 1 1 d . . . . .
C2 C 0.3097(11) 0.3022(9) 0.1059(9) 0.014(2) Uani 1 1 d . U . . .
C3 C 0.1527(11) 0.2577(10) 0.1139(10) 0.019(2) Uani 1 1 d . . . . .
H3 H 0.110467 0.282856 0.179976 0.023 Uiso 1 1 calc R U . . .
C4 C 0.0604(12) 0.1786(10) 0.0272(9) 0.022(2) Uani 1 1 d . . . . .
H4 H -0.045060 0.147281 0.035465 0.026 Uiso 1 1 calc R U . . .
C5 C 0.1163(13) 0.1425(11) -0.0728(10) 0.027(3) Uani 1 1 d . . . . .
H5 H 0.050466 0.089894 -0.133534 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2717(12) 0.1858(11) -0.0810(9) 0.022(2) Uani 1 1 d . . . . .
H6 H 0.312360 0.160827 -0.147958 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3686(12) 0.2646(9) 0.0061(8) 0.016(2) Uani 1 1 d . . . . .
H7 H 0.474366 0.293079 -0.001444 0.019 Uiso 1 1 calc R U . . .
C8 C 0.3818(12) 0.5185(9) 0.2067(9) 0.015(2) Uani 1 1 d . . . . .
C9 C 0.2960(12) 0.5398(10) 0.1203(10) 0.019(2) Uani 1 1 d . . . . .
H9 H 0.254778 0.476720 0.058136 0.023 Uiso 1 1 calc R U . . .
C10 C 0.2692(13) 0.6504(11) 0.1228(10) 0.023(3) Uani 1 1 d . . . . .
H10 H 0.212517 0.662204 0.061806 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3240(14) 0.7426(11) 0.2123(10) 0.028(3) Uani 1 1 d . . . . .
H11 H 0.303573 0.817353 0.215177 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4109(14) 0.7239(10) 0.2998(10) 0.027(3) Uani 1 1 d . . . . .
H12 H 0.451338 0.787124 0.362051 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4381(13) 0.6130(10) 0.2958(10) 0.024(3) Uani 1 1 d . . . . .
H13 H 0.496865 0.601981 0.355862 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5792(11) 0.4108(10) 0.1932(9) 0.015(2) Uani 1 1 d . . . . .
C15 C 0.6881(13) 0.5231(11) 0.1872(10) 0.024(3) Uani 1 1 d . . . . .
H15 H 0.659127 0.593672 0.186944 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8391(13) 0.5334(12) 0.1817(11) 0.030(3) Uani 1 1 d . . . . .
H16 H 0.912957 0.611004 0.178526 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8826(14) 0.4305(11) 0.1807(11) 0.029(3) Uani 1 1 d . . . . .
H17 H 0.986074 0.438153 0.176173 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7770(12) 0.3175(12) 0.1861(11) 0.030(3) Uani 1 1 d . . . . .
H18 H 0.806284 0.246849 0.185048 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6258(12) 0.3091(11) 0.1932(9) 0.021(2) Uani 1 1 d . . . . .
H19 H 0.552517 0.231761 0.198125 0.026 Uiso 1 1 calc R U . . .
C20 C 0.4631(13) 0.1029(10) 0.3915(9) 0.023(2) Uani 1 1 d . . . . .
C21 C 0.2375(12) 0.1644(10) 0.5205(11) 0.024(3) Uani 1 1 d . . . . .
C22 C 0.0382(12) 0.1107(10) 0.3275(9) 0.021(2) Uani 1 1 d . . . . .
C23 C 0.2657(11) 0.0458(10) 0.1963(10) 0.018(2) Uani 1 1 d . . . . .
C24 C 0.1606(13) -0.0618(11) 0.3907(10) 0.024(2) Uani 1 1 d . U . . .
O7 O 0.8309(14) 0.3623(12) 0.4886(13) 0.022(2) Uani 0.5 1 d D U P A -1
C25 C 0.7841(18) 0.4490(14) 0.4496(18) 0.015(3) Uani 0.5 1 d D U P A -1
H25A H 0.703513 0.462899 0.495568 0.018 Uiso 0.5 1 calc R U P A -1
H25B H 0.740803 0.418462 0.371208 0.018 Uiso 0.5 1 calc R U P A -1
C26 C 0.9078(17) 0.5654(14) 0.4532(19) 0.022(2) Uani 0.5 1 d D U P A -1
H26A H 0.887867 0.632328 0.503333 0.026 Uiso 0.5 1 calc R U P A -1
H26B H 0.923540 0.588529 0.377202 0.026 Uiso 0.5 1 calc R U P A -1
C27 C 1.0387(17) 0.5389(14) 0.498(2) 0.021(2) Uani 0.5 1 d D U P A -1
H27A H 1.117335 0.550256 0.443056 0.026 Uiso 0.5 1 calc R U P A -1
H27B H 1.082711 0.595071 0.568641 0.026 Uiso 0.5 1 calc R U P A -1
C28 C 0.9857(18) 0.4120(14) 0.5185(19) 0.022(2) Uani 0.5 1 d D U P A -1
H28A H 1.039763 0.364187 0.473309 0.026 Uiso 0.5 1 calc R U P A -1
H28B H 1.005392 0.408989 0.598866 0.026 Uiso 0.5 1 calc R U P A -1
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'
W W -0.8490 6.8722 '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
C20 W P 91.5(3) . . ?
C21 W P 86.3(3) . . ?
C21 W C20 90.7(4) . . ?
C21 W C22 89.1(4) . . ?
C21 W C23 177.3(5) . . ?
C21 W C24 87.0(5) . . ?
C22 W P 90.0(3) . . ?
C22 W C20 178.4(5) . . ?
C23 W P 96.0(3) . . ?
C23 W C20 88.0(4) . . ?
C23 W C22 92.2(4) . . ?
C24 W P 173.1(3) . . ?
C24 W C20 90.0(4) . . ?
C24 W C22 88.4(4) . . ?
C24 W C23 90.7(4) . . ?
W P H 108(4) . . ?
O1 P W 114.0(3) . . ?
O1 P H 104(4) . . ?
O1 P C1 105.9(4) . . ?
C1 P W 124.1(4) . . ?
C1 P H 98(4) . . ?
P O1 H1 109.5 . . ?
C2 C1 P 109.2(7) . . ?
C2 C1 C8 110.3(8) . . ?
C2 C1 C14 111.8(9) . . ?
C8 C1 P 109.1(7) . . ?
C8 C1 C14 111.0(8) . . ?
C14 C1 P 105.3(6) . . ?
C3 C2 C1 118.8(9) . . ?
C3 C2 C7 118.4(10) . . ?
C7 C2 C1 122.7(9) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(11) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 121.9(10) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.8(11) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(11) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(10) . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C1 120.9(10) . . ?
C13 C8 C1 122.5(9) . . ?
C13 C8 C9 116.6(10) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.2(11) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(10) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.5(10) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(11) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 121.8(10) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C1 122.6(9) . . ?
C15 C14 C19 118.1(10) . . ?
C19 C14 C1 119.3(9) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(11) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(12) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(11) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.5(11) . . ?
C19 C18 H18 120.8 . . ?
C14 C19 C18 122.0(11) . . ?
C14 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
O2 C20 W 176.6(10) . . ?
O3 C21 W 178.6(9) . . ?
O4 C22 W 179.2(10) . . ?
O5 C23 W 174.4(9) . . ?
O6 C24 W 178.9(11) . . ?
C25 O7 C28 109.0(13) . . ?
O7 C25 H25A 109.2 . . ?
O7 C25 H25B 109.2 . . ?
O7 C25 C26 112.1(12) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C25 C26 H26A 111.2 . . ?
C25 C26 H26B 111.2 . . ?
C25 C26 C27 103.0(10) . . ?
H26A C26 H26B 109.1 . . ?
C27 C26 H26A 111.2 . . ?
C27 C26 H26B 111.2 . . ?
C26 C27 H27A 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 C26 107.6(10) . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
O7 C28 C27 108.4(12) . . ?
O7 C28 H28A 110.0 . . ?
O7 C28 H28B 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
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
W P 2.527(3) . ?
W C20 2.052(12) . ?
W C21 1.987(13) . ?
W C22 2.033(11) . ?
W C23 2.017(12) . ?
W C24 1.991(12) . ?
P H 1.46(11) . ?
P O1 1.577(8) . ?
P C1 1.919(10) . ?
O1 H1 0.8400 . ?
O2 C20 1.135(13) . ?
O3 C21 1.183(14) . ?
O4 C22 1.153(13) . ?
O5 C23 1.172(13) . ?
O6 C24 1.150(14) . ?
C1 C2 1.523(14) . ?
C1 C8 1.537(14) . ?
C1 C14 1.566(14) . ?
C2 C3 1.405(14) . ?
C2 C7 1.409(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(15) . ?
C8 C13 1.383(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(16) . ?
C14 C19 1.394(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(15) . ?
C19 H19 0.9500 . ?
O7 C25 1.362(13) . ?
O7 C28 1.396(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.465(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.474(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.459(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C25^a H25A^a O1 0.99 1.99 2.629(17) 120.2 . yes
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
P C1 C2 C3 50.4(11) . . . . ?
P C1 C2 C7 -133.5(9) . . . . ?
P C1 C8 C9 -128.9(9) . . . . ?
P C1 C8 C13 49.8(12) . . . . ?
P C1 C14 C15 -119.6(10) . . . . ?
P C1 C14 C19 59.2(11) . . . . ?
C1 C2 C3 C4 177.2(9) . . . . ?
C1 C2 C7 C6 -176.0(10) . . . . ?
C1 C8 C9 C10 179.4(10) . . . . ?
C1 C8 C13 C12 -178.7(11) . . . . ?
C1 C14 C15 C16 178.7(11) . . . . ?
C1 C14 C19 C18 -179.6(10) . . . . ?
C2 C1 C8 C9 -9.1(13) . . . . ?
C2 C1 C8 C13 169.7(10) . . . . ?
C2 C1 C14 C15 121.9(11) . . . . ?
C2 C1 C14 C19 -59.2(12) . . . . ?
C2 C3 C4 C5 -2.3(17) . . . . ?
C3 C2 C7 C6 0.2(15) . . . . ?
C3 C4 C5 C6 2.5(17) . . . . ?
C4 C5 C6 C7 -1.4(17) . . . . ?
C5 C6 C7 C2 0.1(17) . . . . ?
C7 C2 C3 C4 0.9(15) . . . . ?
C8 C1 C2 C3 -69.4(12) . . . . ?
C8 C1 C2 C7 106.7(11) . . . . ?
C8 C1 C14 C15 -1.7(14) . . . . ?
C8 C1 C14 C19 177.2(9) . . . . ?
C8 C9 C10 C11 -1.5(17) . . . . ?
C9 C8 C13 C12 0.1(17) . . . . ?
C9 C10 C11 C12 1.7(18) . . . . ?
C10 C11 C12 C13 -1.1(18) . . . . ?
C11 C12 C13 C8 0.2(19) . . . . ?
C13 C8 C9 C10 0.6(16) . . . . ?
C14 C1 C2 C3 166.5(9) . . . . ?
C14 C1 C2 C7 -17.3(13) . . . . ?
C14 C1 C8 C9 115.4(11) . . . . ?
C14 C1 C8 C13 -65.8(13) . . . . ?
C14 C15 C16 C17 0.8(19) . . . . ?
C15 C14 C19 C18 -0.7(17) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C14 1.0(19) . . . . ?
C19 C14 C15 C16 -0.2(17) . . . . ?
O7 C25 C26 C27 1(3) . . . . ?
C25 O7 C28 C27 1(2) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C27 C28 O7 0(3) . . . . ?
C28 O7 C25 C26 -1(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.592(6)
2 0.093(3)
3 0.181(3)
4 0.109(3)
5 0.025(2)
