#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:17:26 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290176 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714925.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_7714925
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         'C28 H22 N2 O5 P W'
_chemical_formula_sum            'C28 H22 N2 O5 P W'
_chemical_formula_weight         681.29
_chemical_name_systematic        DB-568
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-10-23 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.490(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9563(5)
_cell_length_b                   34.958(2)
_cell_length_c                   16.3809(13)
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.433
_cell_measurement_theta_min      2.575
_cell_volume                     5652.8(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            137230
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.144
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.091
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0931 before and 0.0548 after correction. The Ratio of minimum to maximum transmission is 0.8700. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.801
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.265
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         13629
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1194P)²+96.5095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12411
_reflns_number_total             13629
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03869f2.cif
_cod_data_source_block           11c
_cod_depositor_comments
'Adding full bibliography for 7714921--7714928.cif.'
_cod_database_code               7714925
_shelx_shelxl_version_number     2017/1
_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   0.903
_shelx_estimated_absorpt_t_min   0.787
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P-H
 1.43 with sigma of 0.001
 W-H
 3 with sigma of 0.01
 H-N1
 3.3 with sigma of 0.1
 C5-H
 2.9 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C12 \\sim C12S \\sim C13 \\sim C13S \\sim C14 \\sim C14S \\sim C15 \\sim C15S
\\sim C16 \\sim C16S \\sim C17 \\sim C17S: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C28)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C14) \\sim Ueq, Uanis(C14S) \\sim Ueq, Uanis(C15S) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16S) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C16S)=Sof(H16S)=Sof(C15S)=Sof(H15S)=Sof(C14S)=Sof(H14S)=Sof(C13S)=
 Sof(H13S)=Sof(C12S)=Sof(C17S)=Sof(H17S)=1-FVAR(1)
 Sof(C12)=Sof(C17)=Sof(H17)=Sof(C16)=Sof(H16)=Sof(C15)=Sof(H15)=Sof(C14)=
 Sof(H14)=Sof(C13)=Sof(H13)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C17(H17),
 C16(H16), C15(H15), C14(H14), C13(H13), C16S(H16S), C15S(H15S), C14S(H14S),
 C13S(H13S), C17S(H17S), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
5.b Fitted hexagon refined as free rotating group:
 C12(C17,C16,C15,C14,C13), C16S(C15S,C14S,C13S,C12S,C17S)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
W W 0.50570(3) 0.44690(2) 0.64362(2) 0.03143(12) Uani 1 1 d D . . . .
P P 0.32121(16) 0.40887(5) 0.68971(10) 0.0175(3) Uani 1 1 d D . . . .
H H 0.390(2) 0.3987(14) 0.7688(14) 0.021 Uiso 1 1 d DR . . . .
O1 O 0.7644(8) 0.4880(2) 0.5892(5) 0.0572(19) Uani 1 1 d . U . . .
O2 O 0.6560(11) 0.3668(3) 0.6608(6) 0.074(3) Uani 1 1 d . U . . .
O3 O 0.6272(8) 0.4634(2) 0.8305(6) 0.056(2) Uani 1 1 d . . . . .
O4 O 0.3654(6) 0.52926(16) 0.6326(4) 0.0344(13) Uani 1 1 d . . . . .
O5 O 0.3895(10) 0.4327(3) 0.4560(6) 0.067(2) Uani 1 1 d . . . . .
N1 N 0.2855(6) 0.36723(16) 0.6277(4) 0.0209(11) Uani 1 1 d D . . . .
N2 N 0.2194(7) 0.32985(18) 0.5228(4) 0.0278(13) Uani 1 1 d . . . . .
C1 C 0.2213(7) 0.3658(2) 0.5497(5) 0.0245(14) Uani 1 1 d . . . . .
H1 H 0.183451 0.387143 0.518968 0.029 Uiso 1 1 calc R . . . .
C2 C 0.2871(9) 0.3069(2) 0.5860(5) 0.0322(17) Uani 1 1 d . . . . .
H2 H 0.302230 0.280157 0.583759 0.039 Uiso 1 1 calc R . . . .
C3 C 0.3258(8) 0.3299(2) 0.6492(5) 0.0297(16) Uani 1 1 d . . . . .
H3 H 0.373252 0.322148 0.700618 0.036 Uiso 1 1 calc R . . . .
C4 C 0.1576(13) 0.3181(3) 0.4416(6) 0.051(3) Uani 1 1 d . . . . .
H4A H 0.222788 0.303081 0.415002 0.076 Uiso 1 1 calc GR . . . .
H4B H 0.130859 0.340788 0.408285 0.076 Uiso 1 1 calc GR . . . .
H4C H 0.077372 0.302460 0.446650 0.076 Uiso 1 1 calc GR . . . .
C5 C 0.1476(7) 0.42698(19) 0.7126(4) 0.0185(12) Uani 1 1 d D . . . .
C6 C 0.0612(7) 0.42775(19) 0.6264(4) 0.0192(12) Uani 1 1 d . . . . .
C7 C 0.0957(7) 0.4523(2) 0.5642(4) 0.0207(13) Uani 1 1 d . . . . .
H7 H 0.167899 0.469984 0.576419 0.025 Uiso 1 1 calc R . . . .
C8 C 0.0259(8) 0.4510(2) 0.4855(5) 0.0260(14) Uani 1 1 d . . . . .
H8 H 0.051354 0.467550 0.444249 0.031 Uiso 1 1 calc R . . . .
C9 C -0.0818(8) 0.4254(2) 0.4661(5) 0.0298(16) Uani 1 1 d . . . . .
H9 H -0.128921 0.424874 0.411832 0.036 Uiso 1 1 calc R . . . .
C10 C -0.1202(8) 0.4010(2) 0.5256(6) 0.0316(16) Uani 1 1 d . . . . .
H10 H -0.192929 0.383461 0.512823 0.038 Uiso 1 1 calc R . . . .
C11 C -0.0478(7) 0.40279(19) 0.6063(4) 0.0202(12) Uani 1 1 d . . . . .
H11 H -0.074384 0.386547 0.647897 0.024 Uiso 1 1 calc R . . . .
C12 C 0.0818(12) 0.4021(3) 0.7735(6) 0.0279(9) Uani 0.506(14) 1 d . U P A 1
C17 C -0.0063(12) 0.4215(2) 0.8181(7) 0.0282(9) Uani 0.506(14) 1 d G U P A 1
H17 H -0.022223 0.448035 0.809150 0.034 Uiso 0.506(14) 1 calc R . P A 1
C16 C -0.0710(12) 0.4020(3) 0.8759(7) 0.0283(9) Uani 0.506(14) 1 d G U P A 1
H16 H -0.131220 0.415317 0.906421 0.034 Uiso 0.506(14) 1 calc R . P A 1
C15 C -0.0477(11) 0.3632(3) 0.8890(6) 0.0283(9) Uani 0.506(14) 1 d G U P A 1
H15 H -0.091951 0.349907 0.928520 0.034 Uiso 0.506(14) 1 calc R . P A 1
C14 C 0.0404(11) 0.3438(3) 0.8444(7) 0.0282(9) Uani 0.506(14) 1 d G U P A 1
H14 H 0.056315 0.317215 0.853346 0.034 Uiso 0.506(14) 1 calc R . P A 1
C13 C 0.1051(11) 0.3632(3) 0.7866(7) 0.0280(9) Uani 0.506(14) 1 d G U P A 1
H13 H 0.165314 0.349932 0.756074 0.034 Uiso 0.506(14) 1 calc R . P A 1
C16S C -0.0233(13) 0.3906(3) 0.8946(6) 0.0283(9) Uani 0.494(14) 1 d . U P A 2
H16S H -0.063275 0.401531 0.938769 0.034 Uiso 0.494(14) 1 calc R . P A 2
C15S C -0.0162(12) 0.3511(3) 0.8868(6) 0.0283(9) Uani 0.494(14) 1 d G U P A 2
H15S H -0.051287 0.335007 0.925623 0.034 Uiso 0.494(14) 1 calc R . P A 2
C14S C 0.0422(11) 0.3352(2) 0.8221(7) 0.0281(9) Uani 0.494(14) 1 d G U P A 2
H14S H 0.047066 0.308172 0.816739 0.034 Uiso 0.494(14) 1 calc R . P A 2
C13S C 0.0935(12) 0.3588(3) 0.7652(6) 0.0280(9) Uani 0.494(14) 1 d G U P A 2
H13S H 0.133432 0.347861 0.721000 0.034 Uiso 0.494(14) 1 calc R . P A 2
C12S C 0.0864(12) 0.3983(3) 0.7730(6) 0.0279(9) Uani 0.494(14) 1 d G U P A 2
C17S C 0.0280(13) 0.4142(3) 0.8377(7) 0.0282(9) Uani 0.494(14) 1 d G U P A 2
H17S H 0.023093 0.441221 0.843028 0.034 Uiso 0.494(14) 1 calc R . P A 2
C18 C 0.1779(7) 0.46571(19) 0.7501(4) 0.0198(12) Uani 1 1 d . . . . .
C19 C 0.1037(9) 0.4979(2) 0.7266(5) 0.0299(16) Uani 1 1 d . . . . .
H19 H 0.030570 0.496642 0.683164 0.036 Uiso 1 1 calc R . . . .
C20 C 0.1370(11) 0.5327(2) 0.7674(6) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.086578 0.555084 0.750432 0.049 Uiso 1 1 calc R . . . .
C21 C 0.2393(11) 0.5351(2) 0.8305(6) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.260527 0.558864 0.857274 0.050 Uiso 1 1 calc R . . . .
C22 C 0.3098(10) 0.5037(3) 0.8545(6) 0.041(2) Uani 1 1 d . U . . .
H22 H 0.380723 0.505652 0.899083 0.049 Uiso 1 1 calc R . . . .
C23 C 0.2836(8) 0.4678(2) 0.8165(5) 0.0283(15) Uani 1 1 d . . . . .
H23 H 0.335026 0.445826 0.834856 0.034 Uiso 1 1 calc R . . . .
C24 C 0.6697(9) 0.4732(3) 0.6083(7) 0.042(2) Uani 1 1 d . . . . .
C25 C 0.6037(11) 0.3965(3) 0.6552(7) 0.047(2) Uani 1 1 d . U . . .
C26 C 0.5818(9) 0.4576(3) 0.7680(7) 0.039(2) Uani 1 1 d . . . . .
C27 C 0.4133(7) 0.4994(2) 0.6380(5) 0.0264(15) Uani 1 1 d . . . . .
C28 C 0.4329(10) 0.4372(3) 0.5250(6) 0.0383(18) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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
C24 W P 174.0(3) . . ?
C24 W C26 89.7(4) . . ?
C24 W C27 87.4(3) . . ?
C25 W P 82.5(3) . . ?
C25 W C24 91.5(4) . . ?
C25 W C26 87.5(4) . . ?
C25 W C27 176.5(4) . . ?
C25 W C28 93.0(4) . . ?
C26 W P 89.3(2) . . ?
C27 W P 98.6(2) . . ?
C27 W C26 89.2(3) . . ?
C28 W P 90.9(3) . . ?
C28 W C24 90.1(4) . . ?
C28 W C26 179.5(4) . . ?
C28 W C27 90.3(4) . . ?
W P H 97.0(5) . . ?
N1 P W 111.5(2) . . ?
N1 P H 110(2) . . ?
N1 P C5 105.2(3) . . ?
C5 P W 127.4(2) . . ?
C5 P H 104.1(17) . . ?
C1 N1 P 127.0(5) . . ?
C1 N1 C3 106.8(6) . . ?
C3 N1 P 126.1(5) . . ?
C1 N2 C2 108.0(6) . . ?
C1 N2 C4 123.9(7) . . ?
C2 N2 C4 128.2(7) . . ?
N1 C1 H1 125.3 . . ?
N2 C1 N1 109.4(6) . . ?
N2 C1 H1 125.3 . . ?
N2 C2 H2 126.5 . . ?
C3 C2 N2 107.0(7) . . ?
C3 C2 H2 126.5 . . ?
N1 C3 H3 125.6 . . ?
C2 C3 N1 108.9(7) . . ?
C2 C3 H3 125.6 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P 103.5(4) . . ?
C6 C5 C12S 111.4(6) . . ?
C12 C5 P 114.3(6) . . ?
C12 C5 C6 111.5(7) . . ?
C12S C5 P 110.0(6) . . ?
C18 C5 P 103.9(4) . . ?
C18 C5 C6 114.4(5) . . ?
C18 C5 C12 109.0(6) . . ?
C18 C5 C12S 112.9(6) . . ?
C7 C6 C5 120.6(6) . . ?
C11 C6 C5 121.6(6) . . ?
C11 C6 C7 117.7(6) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(6) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(7) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(7) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.2(7) . . ?
C11 C10 H10 120.9 . . ?
C6 C11 C10 122.0(6) . . ?
C6 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C17 C12 C5 114.6(7) . . ?
C17 C12 C13 120.0 . . ?
C13 C12 C5 125.4(7) . . ?
C12 C17 H17 120.0 . . ?
C12 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15S C16S H16S 120.0 . . ?
C15S C16S C17S 120.0 . . ?
C17S C16S H16S 120.0 . . ?
C16S C15S H15S 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C14S C15S H15S 120.0 . . ?
C15S C14S H14S 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C13S C14S H14S 120.0 . . ?
C14S C13S H13S 120.0 . . ?
C12S C13S C14S 120.0 . . ?
C12S C13S H13S 120.0 . . ?
C13S C12S C5 122.9(7) . . ?
C13S C12S C17S 120.0 . . ?
C17S C12S C5 117.1(7) . . ?
C16S C17S H17S 120.0 . . ?
C12S C17S C16S 120.0 . . ?
C12S C17S H17S 120.0 . . ?
C19 C18 C5 123.5(6) . . ?
C19 C18 C23 119.6(7) . . ?
C23 C18 C5 116.8(6) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(8) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(8) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.3(8) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 118.6 . . ?
C21 C22 C23 122.8(9) . . ?
C23 C22 H22 118.6 . . ?
C18 C23 H23 121.3 . . ?
C22 C23 C18 117.5(7) . . ?
C22 C23 H23 121.3 . . ?
O1 C24 W 179.0(10) . . ?
O2 C25 W 177.7(10) . . ?
O3 C26 W 176.3(9) . . ?
O4 C27 W 177.1(7) . . ?
O5 C28 W 178.0(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
W P 2.4643(17) . ?
W C24 2.023(9) . ?
W C25 2.012(11) . ?
W C26 2.113(10) . ?
W C27 2.051(8) . ?
W C28 2.013(10) . ?
P H 1.4301(10) . ?
P N1 1.784(6) . ?
P C5 1.923(7) . ?
O1 C24 1.153(12) . ?
O2 C25 1.158(14) . ?
O3 C26 1.083(12) . ?
O4 C27 1.145(10) . ?
O5 C28 1.166(13) . ?
N1 C1 1.352(9) . ?
N1 C3 1.398(9) . ?
N2 C1 1.331(9) . ?
N2 C2 1.409(11) . ?
N2 C4 1.451(11) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.325(11) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.555(9) . ?
C5 C12 1.534(10) . ?
C5 C12S 1.586(10) . ?
C5 C18 1.501(9) . ?
C6 C7 1.409(9) . ?
C6 C11 1.398(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.422(11) . ?
C11 H11 0.9500 . ?
C12 C17 1.3900 . ?
C12 C13 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C16S H16S 0.9500 . ?
C16S C15S 1.3900 . ?
C16S C17S 1.3900 . ?
C15S H15S 0.9500 . ?
C15S C14S 1.3900 . ?
C14S H14S 0.9500 . ?
C14S C13S 1.3900 . ?
C13S H13S 0.9500 . ?
C13S C12S 1.3900 . ?
C12S C17S 1.3900 . ?
C17S H17S 0.9500 . ?
C18 C19 1.373(10) . ?
C18 C23 1.413(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.409(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.355(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.334(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.411(12) . ?
C23 H23 0.9500 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.862 -0.166 -0.941 3490.7 303.8 ?
