#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:48:12 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290082 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132685.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_7132685
loop_
_publ_author_name
'Gleim, Florian'
'Schnakenburg, Gregor'
'Ferao, Arturo Espinosa'
'Streubel, Rainer'
_publ_section_title
;
 Arbuzov meets 1,2-oxaphosphetanes: transient 1,2-oxaphosphetan-2-iums as
 an entry point to beta-halo phosphane oxides and P-containing oligomers.
;
_journal_issue                   19
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2625
_journal_page_last               2628
_journal_paper_doi               10.1039/d4cc00254g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C28 H23 Mo O6 P'
_chemical_formula_sum            'C28 H23 Mo O6 P'
_chemical_formula_weight         582.37
_chemical_name_systematic        FLG-308
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-08-22 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                99.296(2)
_cell_angle_beta                 92.701(2)
_cell_angle_gamma                95.011(2)
_cell_formula_units_Z            6
_cell_length_a                   9.4957(6)
_cell_length_b                   18.3164(14)
_cell_length_c                   22.5419(16)
_cell_measurement_reflns_used    7002
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.30
_cell_volume                     3846.9(5)
_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 0.967
_diffrn_measured_fraction_theta_max 0.929
_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  0.0630
_diffrn_reflns_av_unetI/netI     0.1744
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_number            17274
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.834
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.745985
_exptl_absorpt_correction_T_min  0.599645
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 102432 reflections, Rint = 0.1156
 (23683 with I > 3sig(I), Rint = 0.0630)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.232
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         17274
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0650
_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)+(0.0785P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9763
_reflns_number_total             17274
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00254g2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7132681--7132686.cif.'
_cod_database_code               7132685
_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   0.994
_shelx_estimated_absorpt_t_min   0.709
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C28A)
\\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C2'(H2'A,H2'B), C2A(H2AA,H2AB)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C7'(H7'),
  C8'(H8'), C9'(H9'), C10'(H10'), C11'(H11'), C13'(H13'), C14'(H14'),
 C15'(H15'), C16'(H16'), C17'(H17'), C19'(H19'), C20'(H20'), C21'(H21'),
 C22'(H22'), C23'(H23'), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A),
 C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C19A(H19A),
 C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C3'(H3'A,H3'B,H3'C), C4'(H4'A,H4'B,H4'C),
 C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC)
;
_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
Mo Mo 0.73860(5) 0.83512(3) 0.79157(2) 0.01669(12) Uani 1 1 d . . . . .
P P 0.68251(13) 0.95871(8) 0.84888(6) 0.0139(3) Uani 1 1 d . . . . .
O1 O 0.8008(4) 1.02914(19) 0.84217(15) 0.0183(8) Uani 1 1 d . . . . .
O2 O 0.8421(5) 0.6927(2) 0.71465(19) 0.0406(11) Uani 1 1 d . . . . .
O3 O 0.5166(4) 0.8344(2) 0.68094(17) 0.0345(11) Uani 1 1 d . . . . .
O4 O 0.9821(4) 0.9347(2) 0.73971(18) 0.0332(10) Uani 1 1 d . . . . .
O5 O 0.9168(5) 0.8144(3) 0.90956(19) 0.0412(12) Uani 1 1 d . . . . .
O6 O 0.5115(5) 0.7194(2) 0.83453(19) 0.0404(11) Uani 1 1 d . U . . .
C1 C 0.8642(5) 1.0386(3) 0.9055(2) 0.0192(12) Uani 1 1 d . . . . .
C2 C 0.7466(5) 0.9877(3) 0.9282(2) 0.0206(12) Uani 1 1 d . . . . .
H2A H 0.679351 1.014884 0.953533 0.025 Uiso 1 1 calc R . . . .
H2B H 0.782266 0.947354 0.947348 0.025 Uiso 1 1 calc R . . . .
C3 C 1.0078(6) 1.0080(4) 0.9036(3) 0.0297(14) Uani 1 1 d . . . . .
H3A H 0.996755 0.956310 0.882964 0.045 Uiso 1 1 calc GR . . . .
H3B H 1.047975 1.010298 0.944744 0.045 Uiso 1 1 calc GR . . . .
H3C H 1.071399 1.037796 0.881746 0.045 Uiso 1 1 calc GR . . . .
C4 C 0.8776(6) 1.1196(3) 0.9339(2) 0.0265(14) Uani 1 1 d . . . . .
H4A H 0.939251 1.148314 0.910634 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.918574 1.124993 0.975324 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.783731 1.137939 0.934352 0.040 Uiso 1 1 calc GR . . . .
C5 C 0.4994(5) 0.9906(3) 0.8389(2) 0.0143(11) Uani 1 1 d . . . . .
C6 C 0.4664(5) 1.0020(3) 0.7734(2) 0.0113(10) Uani 1 1 d . . . . .
C7 C 0.3257(5) 1.0136(3) 0.7570(2) 0.0163(11) Uani 1 1 d . . . . .
H7 H 0.254943 1.012481 0.785383 0.020 Uiso 1 1 calc R . . . .
C8 C 0.2912(5) 1.0267(3) 0.6993(2) 0.0168(11) Uani 1 1 d . . . . .
H8 H 0.196286 1.034015 0.688301 0.020 Uiso 1 1 calc R . . . .
C9 C 0.3929(6) 1.0294(3) 0.6576(2) 0.0213(12) Uani 1 1 d . . . . .
H9 H 0.367583 1.036869 0.617874 0.026 Uiso 1 1 calc R . . . .
C10 C 0.5317(5) 1.0209(3) 0.6742(2) 0.0176(12) Uani 1 1 d . . . . .
H10 H 0.602642 1.023895 0.646143 0.021 Uiso 1 1 calc R . . . .
C11 C 0.5681(5) 1.0081(3) 0.7322(2) 0.0176(12) Uani 1 1 d . . . . .
H11 H 0.664186 1.003517 0.743491 0.021 Uiso 1 1 calc R . . . .
C12 C 0.4796(5) 1.0657(3) 0.8782(2) 0.0150(11) Uani 1 1 d . . . . .
C13 C 0.5538(6) 1.1301(3) 0.8649(2) 0.0237(13) Uani 1 1 d . . . . .
H13 H 0.619891 1.126019 0.834415 0.028 Uiso 1 1 calc R . . . .
C14 C 0.5317(6) 1.1993(3) 0.8955(3) 0.0271(14) Uani 1 1 d . . . . .
H14 H 0.583173 1.242316 0.886086 0.032 Uiso 1 1 calc R . . . .
C15 C 0.4363(6) 1.2068(3) 0.9395(2) 0.0264(14) Uani 1 1 d . . . . .
H15 H 0.421704 1.254631 0.960372 0.032 Uiso 1 1 calc R . . . .
C16 C 0.3627(6) 1.1448(3) 0.9529(2) 0.0253(13) Uani 1 1 d . . . . .
H16 H 0.295942 1.149923 0.983078 0.030 Uiso 1 1 calc R . . . .
C17 C 0.3838(5) 1.0745(3) 0.9233(2) 0.0189(12) Uani 1 1 d . . . . .
H17 H 0.332532 1.031975 0.933782 0.023 Uiso 1 1 calc R . . . .
C18 C 0.4071(5) 0.9230(3) 0.8558(2) 0.0167(12) Uani 1 1 d . . . . .
C19 C 0.4196(5) 0.9069(3) 0.9142(2) 0.0179(12) Uani 1 1 d . . . . .
H19 H 0.481221 0.938517 0.943762 0.021 Uiso 1 1 calc R . . . .
C20 C 0.3437(6) 0.8458(3) 0.9294(3) 0.0276(14) Uani 1 1 d . . . . .
H20 H 0.353547 0.835550 0.969296 0.033 Uiso 1 1 calc R . . . .
C21 C 0.2525(6) 0.7988(3) 0.8865(3) 0.0308(15) Uani 1 1 d . . . . .
H21 H 0.198862 0.757091 0.897148 0.037 Uiso 1 1 calc R . . . .
C22 C 0.2416(6) 0.8136(3) 0.8290(3) 0.0279(14) Uani 1 1 d . . . . .
H22 H 0.180237 0.781604 0.799512 0.033 Uiso 1 1 calc R . . . .
C23 C 0.3183(5) 0.8745(3) 0.8131(2) 0.0205(12) Uani 1 1 d . . . . .
H23 H 0.310476 0.883300 0.772708 0.025 Uiso 1 1 calc R . . . .
C24 C 0.8055(6) 0.7441(3) 0.7431(3) 0.0274(14) Uani 1 1 d . . . . .
C25 C 0.5976(6) 0.8373(3) 0.7206(3) 0.0223(12) Uani 1 1 d . U . . .
C26 C 0.8945(6) 0.8982(3) 0.7584(2) 0.0201(12) Uani 1 1 d . . . . .
C27 C 0.8579(6) 0.8229(3) 0.8657(3) 0.0254(13) Uani 1 1 d . . . . .
C28 C 0.5893(6) 0.7639(3) 0.8214(3) 0.0257(13) Uani 1 1 d . U . . .
Mo' Mo 0.35415(5) 0.50369(3) 0.87892(2) 0.01788(12) Uani 1 1 d . . . . .
P' P 0.24140(14) 0.38184(8) 0.82146(6) 0.0157(3) Uani 1 1 d . . . . .
O1' O 0.3370(4) 0.3101(2) 0.82399(16) 0.0238(9) Uani 1 1 d . . . . .
O2' O 0.5362(5) 0.6446(3) 0.9499(2) 0.0457(12) Uani 1 1 d . . . . .
O3' O 0.1712(4) 0.5009(2) 0.99459(17) 0.0328(10) Uani 1 1 d . . . . .
O4' O 0.5811(4) 0.4041(2) 0.92611(17) 0.0333(10) Uani 1 1 d . . . . .
O5' O 0.5097(4) 0.5320(2) 0.76200(17) 0.0303(10) Uani 1 1 d . . . . .
O6' O 0.1499(4) 0.6148(2) 0.83258(19) 0.0333(10) Uani 1 1 d . . . . .
C1' C 0.3766(6) 0.3049(3) 0.7596(2) 0.0226(13) Uani 1 1 d . . . . .
C2' C 0.2692(5) 0.3571(3) 0.7419(2) 0.0182(12) Uani 1 1 d . . . . .
H2'A H 0.184780 0.331076 0.717458 0.022 Uiso 1 1 calc R . . . .
H2'B H 0.311442 0.398719 0.723479 0.022 Uiso 1 1 calc R . . . .
C3' C 0.5331(6) 0.3331(3) 0.7598(3) 0.0294(14) Uani 1 1 d . . . . .
H3'A H 0.548325 0.384434 0.781120 0.044 Uiso 1 1 calc GR . . . .
H3'B H 0.560313 0.331275 0.718201 0.044 Uiso 1 1 calc GR . . . .
H3'C H 0.590802 0.301613 0.780113 0.044 Uiso 1 1 calc GR . . . .
C4' C 0.3514(7) 0.2244(3) 0.7282(3) 0.0362(16) Uani 1 1 d . . . . .
H4'A H 0.398647 0.192624 0.752315 0.054 Uiso 1 1 calc GR . . . .
H4'B H 0.389812 0.219751 0.688339 0.054 Uiso 1 1 calc GR . . . .
H4'C H 0.249443 0.209058 0.723843 0.054 Uiso 1 1 calc GR . . . .
C5' C 0.0492(5) 0.3496(3) 0.8319(2) 0.0151(11) Uani 1 1 d . . . . .
C6' C 0.0322(5) 0.3358(3) 0.8973(2) 0.0166(11) Uani 1 1 d . . . . .
C7' C -0.1062(5) 0.3272(3) 0.9166(2) 0.0182(12) Uani 1 1 d . . . . .
H7' H -0.184913 0.329572 0.889572 0.022 Uiso 1 1 calc R . . . .
C8' C -0.1285(5) 0.3151(3) 0.9753(2) 0.0188(12) Uani 1 1 d . . . . .
H8' H -0.222134 0.309798 0.988162 0.023 Uiso 1 1 calc R . . . .
C9' C -0.0152(6) 0.3110(3) 1.0142(2) 0.0219(12) Uani 1 1 d . . . . .
H9' H -0.030153 0.304460 1.054506 0.026 Uiso 1 1 calc R . . . .
C10' C 0.1206(6) 0.3164(3) 0.9949(3) 0.0245(13) Uani 1 1 d . . . . .
H10' H 0.198624 0.311792 1.021586 0.029 Uiso 1 1 calc R . . . .
C11' C 0.1437(6) 0.3285(3) 0.9371(2) 0.0202(12) Uani 1 1 d . . . . .
H11' H 0.237747 0.331953 0.924435 0.024 Uiso 1 1 calc R . . . .
C12' C -0.0025(5) 0.2745(3) 0.7929(2) 0.0178(12) Uani 1 1 d . . . . .
C13' C 0.0550(6) 0.2108(3) 0.8044(3) 0.0270(14) Uani 1 1 d . . . . .
H13' H 0.129535 0.214820 0.834723 0.032 Uiso 1 1 calc R . . . .
C14' C 0.0060(6) 0.1413(3) 0.7725(3) 0.0306(14) Uani 1 1 d . . . . .
H14' H 0.045774 0.098354 0.781778 0.037 Uiso 1 1 calc R . . . .
C15' C -0.1002(7) 0.1341(3) 0.7273(3) 0.0348(16) Uani 1 1 d . . . . .
H15' H -0.131650 0.086713 0.704527 0.042 Uiso 1 1 calc R . . . .
C16' C -0.1596(7) 0.1967(4) 0.7158(3) 0.0422(18) Uani 1 1 d . . . . .
H16' H -0.234900 0.191939 0.685701 0.051 Uiso 1 1 calc R . . . .
C17' C -0.1109(6) 0.2673(3) 0.7477(2) 0.0257(13) Uani 1 1 d . . . . .
H17' H -0.151460 0.310044 0.738508 0.031 Uiso 1 1 calc R . . . .
C18' C -0.0256(5) 0.4173(3) 0.8176(2) 0.0148(11) Uani 1 1 d . . . . .
C19' C -0.0284(6) 0.4339(3) 0.7589(2) 0.0220(13) Uani 1 1 d . . . . .
H19' H 0.013588 0.402873 0.728085 0.026 Uiso 1 1 calc R . . . .
C20' C -0.0916(6) 0.4949(3) 0.7456(3) 0.0280(14) Uani 1 1 d . . . . .
H20' H -0.091145 0.505845 0.705815 0.034 Uiso 1 1 calc R . . . .
C21' C -0.1547(6) 0.5399(3) 0.7888(3) 0.0311(15) Uani 1 1 d . . . . .
H21' H -0.201140 0.580572 0.778859 0.037 Uiso 1 1 calc R . . . .
C22' C -0.1504(6) 0.5255(3) 0.8473(3) 0.0279(14) Uani 1 1 d . . . . .
H22' H -0.192810 0.556972 0.877688 0.033 Uiso 1 1 calc R . . . .
C23' C -0.0845(6) 0.4655(3) 0.8617(3) 0.0227(13) Uani 1 1 d . . . . .
H23' H -0.079551 0.457152 0.902220 0.027 Uiso 1 1 calc R . . . .
C24' C 0.4676(6) 0.5939(4) 0.9246(3) 0.0308(15) Uani 1 1 d . . . . .
C25' C 0.2349(6) 0.4992(3) 0.9527(3) 0.0244(13) Uani 1 1 d . . . . .
C26' C 0.4981(6) 0.4395(3) 0.9093(2) 0.0218(13) Uani 1 1 d . . . . .
C27' C 0.4596(6) 0.5187(3) 0.8041(2) 0.0190(12) Uani 1 1 d . . . . .
C28' C 0.2166(6) 0.5720(3) 0.8486(3) 0.0242(13) Uani 1 1 d . . . . .
Mo1A Mo 0.98601(5) 0.84243(3) 0.54566(2) 0.01906(13) Uani 1 1 d . . . . .
P1A P 1.05077(14) 0.72032(8) 0.48955(6) 0.0144(3) Uani 1 1 d . . . . .
O1A O 0.9330(3) 0.64814(19) 0.49211(14) 0.0166(8) Uani 1 1 d . . . . .
O2A O 0.8564(5) 0.9824(2) 0.61364(19) 0.0453(13) Uani 1 1 d . . . . .
O3A O 1.2249(5) 0.9564(2) 0.5078(2) 0.0379(11) Uani 1 1 d . . . . .
O4A O 0.8254(4) 0.8688(2) 0.42498(18) 0.0343(10) Uani 1 1 d . . . . .
O5A O 0.7316(4) 0.7441(2) 0.59160(18) 0.0355(11) Uani 1 1 d . . . . .
O6A O 1.1793(4) 0.8384(2) 0.66458(17) 0.0316(10) Uani 1 1 d . . . . .
C1A C 0.8762(5) 0.6417(3) 0.4281(2) 0.0182(12) Uani 1 1 d . . . . .
C2A C 0.9982(5) 0.6924(3) 0.4088(2) 0.0168(11) Uani 1 1 d . . . . .
H2AA H 0.966668 0.733075 0.388928 0.020 Uiso 1 1 calc R . . . .
H2AB H 1.068573 0.665198 0.385311 0.020 Uiso 1 1 calc R . . . .
C3A C 0.7317(6) 0.6714(3) 0.4291(2) 0.0260(13) Uani 1 1 d . . . . .
H3AA H 0.668268 0.641517 0.450898 0.039 Uiso 1 1 calc GR . . . .
H3AB H 0.692287 0.668430 0.387719 0.039 Uiso 1 1 calc GR . . . .
H3AC H 0.741342 0.723238 0.449340 0.039 Uiso 1 1 calc GR . . . .
C4A C 0.8643(6) 0.5609(3) 0.3985(2) 0.0249(13) Uani 1 1 d . . . . .
H4AA H 0.957832 0.542262 0.399965 0.037 Uiso 1 1 calc GR . . . .
H4AB H 0.828559 0.556481 0.356466 0.037 Uiso 1 1 calc GR . . . .
H4AC H 0.798870 0.531756 0.420001 0.037 Uiso 1 1 calc GR . . . .
C5A C 1.2321(5) 0.6873(3) 0.5041(2) 0.0154(11) Uani 1 1 d . . . . .
C6A C 1.3306(5) 0.7557(3) 0.4951(2) 0.0156(11) Uani 1 1 d . . . . .
C7A C 1.4122(5) 0.7999(3) 0.5433(2) 0.0218(13) Uani 1 1 d . . . . .
H7A H 1.407439 0.787503 0.582534 0.026 Uiso 1 1 calc R . . . .
C8A C 1.4987(6) 0.8606(3) 0.5346(3) 0.0266(14) Uani 1 1 d . . . . .
H8A H 1.555177 0.888706 0.567860 0.032 Uiso 1 1 calc R . . . .
C9A C 1.5060(6) 0.8822(3) 0.4784(2) 0.0242(13) Uani 1 1 d . . . . .
H9A H 1.566209 0.924384 0.472514 0.029 Uiso 1 1 calc R . . . .
C10A C 1.4220(6) 0.8398(3) 0.4313(3) 0.0261(13) Uani 1 1 d . . . . .
H10A H 1.424707 0.853088 0.392328 0.031 Uiso 1 1 calc R . . . .
C11A C 1.3354(5) 0.7794(3) 0.4396(2) 0.0204(12) Uani 1 1 d . . . . .
H11A H 1.276601 0.752709 0.406510 0.025 Uiso 1 1 calc R . . . .
C12A C 1.2551(5) 0.6146(3) 0.4615(2) 0.0160(11) Uani 1 1 d . . . . .
C13A C 1.3534(6) 0.6109(3) 0.4175(2) 0.0230(13) Uani 1 1 d . . . . .
H13A H 1.407821 0.654844 0.411634 0.028 Uiso 1 1 calc R . . . .
C14A C 1.3727(6) 0.5433(3) 0.3820(3) 0.0262(13) Uani 1 1 d . . . . .
H14A H 1.438687 0.541787 0.351531 0.031 Uiso 1 1 calc R . . . .
C15A C 1.2971(6) 0.4788(3) 0.3907(3) 0.0273(14) Uani 1 1 d . . . . .
H15A H 1.309301 0.432934 0.365987 0.033 Uiso 1 1 calc R . . . .
C16A C 1.2034(6) 0.4816(3) 0.4357(2) 0.0249(13) Uani 1 1 d . . . . .
H16A H 1.152795 0.437075 0.442788 0.030 Uiso 1 1 calc R . . . .
C17A C 1.1824(6) 0.5486(3) 0.4706(2) 0.0197(12) Uani 1 1 d . . . . .
H17A H 1.117172 0.549469 0.501380 0.024 Uiso 1 1 calc R . . . .
C18A C 1.2470(5) 0.6693(3) 0.5693(2) 0.0161(11) Uani 1 1 d . . . . .
C19A C 1.1350(6) 0.6656(3) 0.6063(2) 0.0212(12) Uani 1 1 d . . . . .
H19A H 1.043532 0.675266 0.592465 0.025 Uiso 1 1 calc R . . . .
C20A C 1.1556(6) 0.6476(3) 0.6642(2) 0.0246(13) Uani 1 1 d . . . . .
H20A H 1.078256 0.645372 0.689314 0.029 Uiso 1 1 calc R . . . .
C21A C 1.2882(6) 0.6333(3) 0.6848(2) 0.0246(13) Uani 1 1 d . . . . .
H21A H 1.302880 0.621705 0.724035 0.030 Uiso 1 1 calc R . . . .
C22A C 1.3998(6) 0.6360(3) 0.6472(3) 0.0301(14) Uani 1 1 d . . . . .
H22A H 1.491275 0.626229 0.660940 0.036 Uiso 1 1 calc R . . . .
C23A C 1.3793(5) 0.6525(3) 0.5905(2) 0.0187(12) Uani 1 1 d . . . . .
H23A H 1.456348 0.652656 0.565077 0.022 Uiso 1 1 calc R . . . .
C24A C 0.9061(6) 0.9323(3) 0.5890(3) 0.0287(14) Uani 1 1 d . . . . .
C25A C 1.1452(6) 0.9127(3) 0.5207(3) 0.0245(13) Uani 1 1 d . . . . .
C26A C 0.8787(6) 0.8567(3) 0.4685(3) 0.0234(13) Uani 1 1 d . U . . .
C27A C 0.8229(6) 0.7790(3) 0.5743(2) 0.0216(13) Uani 1 1 d . . . . .
C28A C 1.1098(6) 0.8372(3) 0.6217(2) 0.0203(12) 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'
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'
Mo Mo -1.6832 0.6857 '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 Mo P 172.68(17) . . ?
C24 Mo C25 87.4(2) . . ?
C24 Mo C26 88.9(2) . . ?
C24 Mo C27 91.9(2) . . ?
C24 Mo C28 86.3(2) . . ?
C25 Mo P 94.21(16) . . ?
C25 Mo C28 87.1(2) . . ?
C26 Mo P 83.93(15) . . ?
C26 Mo C25 93.4(2) . . ?
C26 Mo C28 175.1(2) . . ?
C27 Mo P 87.50(16) . . ?
C27 Mo C25 172.0(2) . . ?
C27 Mo C26 94.6(2) . . ?
C27 Mo C28 85.0(2) . . ?
C28 Mo P 100.87(16) . . ?
O1 P Mo 113.45(13) . . ?
O1 P C1 39.56(17) . . ?
O1 P C2 80.1(2) . . ?
O1 P C5 107.8(2) . . ?
C1 P Mo 119.52(14) . . ?
C2 P Mo 120.10(18) . . ?
C2 P C1 41.4(2) . . ?
C2 P C5 108.3(2) . . ?
C5 P Mo 119.82(17) . . ?
C5 P C1 120.3(2) . . ?
C1 O1 P 95.4(3) . . ?
O1 C1 P 45.0(2) . . ?
O1 C1 C2 95.5(4) . . ?
O1 C1 C3 108.2(4) . . ?
O1 C1 C4 110.2(4) . . ?
C2 C1 P 51.6(2) . . ?
C3 C1 P 113.8(4) . . ?
C3 C1 C2 114.1(5) . . ?
C4 C1 P 133.9(4) . . ?
C4 C1 C2 116.3(4) . . ?
C4 C1 C3 111.2(5) . . ?
P C2 H2A 114.1 . . ?
P C2 H2B 114.1 . . ?
C1 C2 P 87.0(3) . . ?
C1 C2 H2A 114.1 . . ?
C1 C2 H2B 114.1 . . ?
H2A C2 H2B 111.3 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P 111.4(3) . . ?
C6 C5 C18 112.6(4) . . ?
C12 C5 P 113.9(3) . . ?
C12 C5 C6 105.1(4) . . ?
C12 C5 C18 114.0(4) . . ?
C18 C5 P 100.0(3) . . ?
C7 C6 C5 117.3(4) . . ?
C11 C6 C5 123.8(4) . . ?
C11 C6 C7 118.6(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.3(5) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(5) . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 120.9(5) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C5 118.2(5) . . ?
C17 C12 C5 124.0(5) . . ?
C17 C12 C13 117.5(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(6) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(5) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.5(5) . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C5 119.9(4) . . ?
C23 C18 C5 121.8(5) . . ?
C23 C18 C19 118.2(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(6) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(6) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(5) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.5(5) . . ?
C22 C23 H23 119.8 . . ?
O2 C24 Mo 178.7(5) . . ?
O3 C25 Mo 176.2(5) . . ?
O4 C26 Mo 179.2(5) . . ?
O5 C27 Mo 175.1(5) . . ?
O6 C28 Mo 173.8(5) . . ?
C24' Mo' P' 172.35(18) . . ?
C24' Mo' C25' 89.1(2) . . ?
C24' Mo' C26' 89.2(2) . . ?
C24' Mo' C27' 89.0(2) . . ?
C24' Mo' C28' 88.6(2) . . ?
C25' Mo' P' 94.30(15) . . ?
C26' Mo' P' 83.85(15) . . ?
C26' Mo' C25' 92.2(2) . . ?
C26' Mo' C27' 94.3(2) . . ?
C26' Mo' C28' 177.4(2) . . ?
C27' Mo' P' 88.38(15) . . ?
C27' Mo' C25' 173.2(2) . . ?
C27' Mo' C28' 84.4(2) . . ?
C28' Mo' P' 98.32(16) . . ?
C28' Mo' C25' 89.0(2) . . ?
O1' P' Mo' 114.58(14) . . ?
O1' P' C1' 40.18(18) . . ?
O1' P' C2' 80.5(2) . . ?
O1' P' C5' 107.9(2) . . ?
C1' P' Mo' 119.72(16) . . ?
C2' P' Mo' 119.48(18) . . ?
C2' P' C1' 41.3(2) . . ?
C2' P' C5' 106.9(2) . . ?
C5' P' Mo' 120.30(16) . . ?
C5' P' C1' 119.9(2) . . ?
C1' O1' P' 94.2(3) . . ?
O1' C1' P' 45.6(2) . . ?
O1' C1' C2' 95.5(4) . . ?
O1' C1' C3' 108.2(4) . . ?
O1' C1' C4' 109.4(4) . . ?
C2' C1' P' 51.1(2) . . ?
C3' C1' P' 115.2(4) . . ?
C3' C1' C2' 116.3(5) . . ?
C4' C1' P' 133.1(4) . . ?
C4' C1' C2' 115.8(5) . . ?
C4' C1' C3' 110.3(5) . . ?
P' C2' H2'A 114.0 . . ?
P' C2' H2'B 114.0 . . ?
C1' C2' P' 87.6(3) . . ?
C1' C2' H2'A 114.0 . . ?
C1' C2' H2'B 114.0 . . ?
H2'A C2' H2'B 111.2 . . ?
C1' C3' H3'A 109.5 . . ?
C1' C3' H3'B 109.5 . . ?
C1' C3' H3'C 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
C1' C4' H4'A 109.5 . . ?
C1' C4' H4'B 109.5 . . ?
C1' C4' H4'C 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C6' C5' P' 110.3(3) . . ?
C6' C5' C18' 112.9(4) . . ?
C12' C5' P' 113.3(3) . . ?
C12' C5' C6' 104.1(4) . . ?
C12' C5' C18' 115.8(4) . . ?
C18' C5' P' 100.7(3) . . ?
C7' C6' C5' 117.6(4) . . ?
C11' C6' C5' 124.3(5) . . ?
C11' C6' C7' 118.0(5) . . ?
C6' C7' H7' 119.8 . . ?
C8' C7' C6' 120.4(5) . . ?
C8' C7' H7' 119.8 . . ?
C7' C8' H8' 120.0 . . ?
C9' C8' C7' 120.0(5) . . ?
C9' C8' H8' 120.0 . . ?
C8' C9' H9' 120.0 . . ?
C8' C9' C10' 120.0(5) . . ?
C10' C9' H9' 120.0 . . ?
C9' C10' H10' 119.8 . . ?
C9' C10' C11' 120.4(5) . . ?
C11' C10' H10' 119.8 . . ?
C6' C11' H11' 119.4 . . ?
C10' C11' C6' 121.1(5) . . ?
C10' C11' H11' 119.4 . . ?
C13' C12' C5' 119.4(5) . . ?
C13' C12' C17' 118.2(5) . . ?
C17' C12' C5' 122.3(5) . . ?
C12' C13' H13' 119.3 . . ?
C14' C13' C12' 121.4(6) . . ?
C14' C13' H13' 119.3 . . ?
C13' C14' H14' 119.8 . . ?
C15' C14' C13' 120.4(6) . . ?
C15' C14' H14' 119.8 . . ?
C14' C15' H15' 120.5 . . ?
C16' C15' C14' 119.0(6) . . ?
C16' C15' H15' 120.5 . . ?
C15' C16' H16' 119.5 . . ?
C15' C16' C17' 121.1(6) . . ?
C17' C16' H16' 119.5 . . ?
C12' C17' C16' 119.8(6) . . ?
C12' C17' H17' 120.1 . . ?
C16' C17' H17' 120.1 . . ?
C19' C18' C5' 119.7(4) . . ?
C23' C18' C5' 122.4(5) . . ?
C23' C18' C19' 117.8(5) . . ?
C18' C19' H19' 119.7 . . ?
C20' C19' C18' 120.6(5) . . ?
C20' C19' H19' 119.7 . . ?
C19' C20' H20' 119.5 . . ?
C21' C20' C19' 121.0(5) . . ?
C21' C20' H20' 119.5 . . ?
C20' C21' H21' 120.3 . . ?
C20' C21' C22' 119.4(5) . . ?
C22' C21' H21' 120.3 . . ?
C21' C22' H22' 119.8 . . ?
C21' C22' C23' 120.3(5) . . ?
C23' C22' H22' 119.8 . . ?
C18' C23' H23' 119.6 . . ?
C22' C23' C18' 120.9(5) . . ?
C22' C23' H23' 119.6 . . ?
O2' C24' Mo' 177.9(6) . . ?
O3' C25' Mo' 176.1(5) . . ?
O4' C26' Mo' 178.8(5) . . ?
O5' C27' Mo' 173.5(5) . . ?
O6' C28' Mo' 174.0(5) . . ?
C24A Mo1A P1A 171.76(18) . . ?
C24A Mo1A C25A 88.0(2) . . ?
C24A Mo1A C26A 89.0(2) . . ?
C24A Mo1A C27A 88.0(2) . . ?
C24A Mo1A C28A 89.8(2) . . ?
C25A Mo1A P1A 99.36(15) . . ?
C26A Mo1A P1A 87.88(16) . . ?
C26A Mo1A C25A 85.4(2) . . ?
C26A Mo1A C27A 95.0(2) . . ?
C26A Mo1A C28A 173.7(2) . . ?
C27A Mo1A P1A 84.72(16) . . ?
C27A Mo1A C25A 175.9(2) . . ?
C27A Mo1A C28A 91.1(2) . . ?
C28A Mo1A P1A 94.14(15) . . ?
C28A Mo1A C25A 88.5(2) . . ?
O1A P1A Mo1A 114.31(13) . . ?
O1A P1A C1A 39.74(17) . . ?
O1A P1A C2A 79.8(2) . . ?
O1A P1A C5A 106.1(2) . . ?
C1A P1A Mo1A 118.91(14) . . ?
C2A P1A Mo1A 120.07(17) . . ?
C2A P1A C1A 41.2(2) . . ?
C2A P1A C5A 108.1(2) . . ?
C5A P1A Mo1A 120.63(16) . . ?
C5A P1A C1A 120.1(2) . . ?
C1A O1A P1A 95.0(3) . . ?
O1A C1A P1A 45.22(19) . . ?
O1A C1A C2A 95.6(4) . . ?
O1A C1A C3A 107.6(4) . . ?
O1A C1A C4A 109.1(4) . . ?
C2A C1A P1A 51.9(2) . . ?
C3A C1A P1A 113.3(4) . . ?
C3A C1A C2A 116.2(5) . . ?
C4A C1A P1A 134.2(4) . . ?
C4A C1A C2A 116.0(4) . . ?
C4A C1A C3A 110.7(4) . . ?
P1A C2A H2AA 114.2 . . ?
P1A C2A H2AB 114.2 . . ?
C1A C2A P1A 86.8(3) . . ?
C1A C2A H2AA 114.2 . . ?
C1A C2A H2AB 114.2 . . ?
H2AA C2A H2AB 111.3 . . ?
C1A C3A H3AA 109.5 . . ?
C1A C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1A C4A H4AA 109.5 . . ?
C1A C4A H4AB 109.5 . . ?
C1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C6A C5A P1A 101.0(3) . . ?
C6A C5A C12A 114.4(4) . . ?
C6A C5A C18A 113.0(4) . . ?
C12A C5A P1A 112.5(3) . . ?
C12A C5A C18A 105.9(4) . . ?
C18A C5A P1A 110.1(3) . . ?
C7A C6A C5A 121.6(5) . . ?
C11A C6A C5A 121.6(5) . . ?
C11A C6A C7A 116.7(5) . . ?
C6A C7A H7A 119.5 . . ?
C8A C7A C6A 120.9(5) . . ?
C8A C7A H7A 119.5 . . ?
C7A C8A H8A 119.2 . . ?
C7A C8A C9A 121.6(5) . . ?
C9A C8A H8A 119.2 . . ?
C8A C9A H9A 121.4 . . ?
C10A C9A C8A 117.2(5) . . ?
C10A C9A H9A 121.4 . . ?
C9A C10A H10A 119.2 . . ?
C11A C10A C9A 121.5(5) . . ?
C11A C10A H10A 119.2 . . ?
C6A C11A H11A 119.1 . . ?
C10A C11A C6A 121.9(5) . . ?
C10A C11A H11A 119.1 . . ?
C13A C12A C5A 123.4(5) . . ?
C17A C12A C5A 118.5(5) . . ?
C17A C12A C13A 117.8(5) . . ?
C12A C13A H13A 119.6 . . ?
C12A C13A C14A 120.7(5) . . ?
C14A C13A H13A 119.6 . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A C13A 120.5(6) . . ?
C15A C14A H14A 119.7 . . ?
C14A C15A H15A 120.4 . . ?
C14A C15A C16A 119.2(5) . . ?
C16A C15A H15A 120.4 . . ?
C15A C16A H16A 119.7 . . ?
C15A C16A C17A 120.6(5) . . ?
C17A C16A H16A 119.7 . . ?
C12A C17A H17A 119.5 . . ?
C16A C17A C12A 121.1(5) . . ?
C16A C17A H17A 119.5 . . ?
C19A C18A C5A 123.6(4) . . ?
C19A C18A C23A 118.1(5) . . ?
C23A C18A C5A 118.2(4) . . ?
C18A C19A H19A 119.7 . . ?
C18A C19A C20A 120.6(5) . . ?
C20A C19A H19A 119.7 . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A C19A 120.2(5) . . ?
C21A C20A H20A 119.9 . . ?
C20A C21A H21A 120.4 . . ?
C20A C21A C22A 119.1(5) . . ?
C22A C21A H21A 120.4 . . ?
C21A C22A H22A 119.6 . . ?
C23A C22A C21A 120.7(5) . . ?
C23A C22A H22A 119.6 . . ?
C18A C23A H23A 119.4 . . ?
C22A C23A C18A 121.2(5) . . ?
C22A C23A H23A 119.4 . . ?
O2A C24A Mo1A 177.8(6) . . ?
O3A C25A Mo1A 173.8(5) . . ?
O4A C26A Mo1A 175.2(5) . . ?
O5A C27A Mo1A 178.5(5) . . ?
O6A C28A Mo1A 176.2(5) . . ?
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
Mo P 2.5313(14) . ?
Mo C24 2.009(6) . ?
Mo C25 2.044(6) . ?
Mo C26 2.042(6) . ?
Mo C27 2.028(6) . ?
Mo C28 2.053(6) . ?
P O1 1.666(4) . ?
P C1 2.344(5) . ?
P C2 1.839(5) . ?
P C5 1.896(5) . ?
O1 C1 1.500(6) . ?
O2 C24 1.142(7) . ?
O3 C25 1.144(6) . ?
O4 C26 1.159(6) . ?
O5 C27 1.152(6) . ?
O6 C28 1.136(6) . ?
C1 C2 1.551(7) . ?
C1 C3 1.518(7) . ?
C1 C4 1.509(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.546(7) . ?
C5 C12 1.543(7) . ?
C5 C18 1.563(7) . ?
C6 C7 1.412(7) . ?
C6 C11 1.380(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(7) . ?
C12 C17 1.396(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.364(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(7) . ?
C18 C23 1.394(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(7) . ?
C23 H23 0.9500 . ?
Mo' P' 2.5147(14) . ?
Mo' C24' 1.996(6) . ?
Mo' C25' 2.064(6) . ?
Mo' C26' 2.043(6) . ?
Mo' C27' 2.045(6) . ?
Mo' C28' 2.053(6) . ?
P' O1' 1.668(4) . ?
P' C1' 2.330(5) . ?
P' C2' 1.815(5) . ?
P' C5' 1.906(5) . ?
O1' C1' 1.508(6) . ?
O2' C24' 1.141(7) . ?
O3' C25' 1.143(6) . ?
O4' C26' 1.152(6) . ?
O5' C27' 1.134(6) . ?
O6' C28' 1.142(6) . ?
C1' C2' 1.538(7) . ?
C1' C3' 1.529(8) . ?
C1' C4' 1.522(8) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C3' H3'A 0.9800 . ?
C3' H3'B 0.9800 . ?
C3' H3'C 0.9800 . ?
C4' H4'A 0.9800 . ?
C4' H4'B 0.9800 . ?
C4' H4'C 0.9800 . ?
C5' C6' 1.548(7) . ?
C5' C12' 1.534(7) . ?
C5' C18' 1.553(7) . ?
C6' C7' 1.408(7) . ?
C6' C11' 1.385(7) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.399(7) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.371(7) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.381(8) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.382(7) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.387(8) . ?
C12' C17' 1.397(7) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.387(8) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.382(8) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.376(9) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.403(8) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.403(7) . ?
C18' C23' 1.391(7) . ?
C19' H19' 0.9500 . ?
C19' C20' 1.382(7) . ?
C20' H20' 0.9500 . ?
C20' C21' 1.367(8) . ?
C21' H21' 0.9500 . ?
C21' C22' 1.384(8) . ?
C22' H22' 0.9500 . ?
C22' C23' 1.387(7) . ?
C23' H23' 0.9500 . ?
Mo1A P1A 2.5258(14) . ?
Mo1A C24A 2.003(6) . ?
Mo1A C25A 2.058(6) . ?
Mo1A C26A 2.039(6) . ?
Mo1A C27A 2.047(6) . ?
Mo1A C28A 2.052(6) . ?
P1A O1A 1.665(4) . ?
P1A C1A 2.337(5) . ?
P1A C2A 1.843(5) . ?
P1A C5A 1.905(5) . ?
O1A C1A 1.500(6) . ?
O2A C24A 1.143(6) . ?
O3A C25A 1.134(7) . ?
O4A C26A 1.145(6) . ?
O5A C27A 1.152(6) . ?
O6A C28A 1.141(6) . ?
C1A C2A 1.543(7) . ?
C1A C3A 1.519(7) . ?
C1A C4A 1.514(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A C6A 1.543(7) . ?
C5A C12A 1.549(7) . ?
C5A C18A 1.559(7) . ?
C6A C7A 1.401(7) . ?
C6A C11A 1.390(7) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.371(8) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.391(8) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.382(7) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.364(7) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.391(7) . ?
C12A C17A 1.389(7) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.393(7) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.374(8) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.379(8) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.382(7) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.387(7) . ?
C18A C23A 1.400(7) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.406(7) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.382(7) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.390(8) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.369(7) . ?
C23A H23A 0.9500 . ?
