#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:15:27 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263670 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/02/1560228.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_1560228
loop_
_publ_author_name
'Wagner, Hannah K.'
'Wadepohl, Hubert'
'Ballmann, Joachim'
_publ_section_title
;
 A 2,2′-diphosphinotolane as a versatile precursor for the
 synthesis of P-ylidic mesoionic carbenes via reversible C--P bond
 formation
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3693
_journal_page_last               3701
_journal_paper_doi               10.1039/D0SC06128J
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C31 H39 Mo N O3 P2, C2 H3 N'
_chemical_formula_sum            'C33 H42 Mo N2 O3 P2'
_chemical_formula_weight         672.56
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ba_hw9
_audit_creation_date             2020-04-28
_audit_creation_method
;
encif (version 1.112)

encifer (version_id = 270009.64)

Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a3 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.838(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.771(4)
_cell_length_b                   18.080(7)
_cell_length_c                   16.992(7)
_cell_measurement_reflns_used    8014
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.18
_cell_measurement_theta_min      2.40
_cell_volume                     3278(2)
_computing_cell_refinement
;
SAINT (see _computing_data_reduction).
Standard uncertainties of the cell constants include systematic error
contributions from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction
'SAINT V8.38A (Bruker AXS, 1997-2013),SADABS-2016_2 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_publication_material
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.19
_diffrn_detector_type            CCD-PXL-KAF2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_radiation_collimation    'monocapillary collimator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83887
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.422
_diffrn_reflns_theta_min         2.116
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_type              'fine focus tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.019
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         11251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0351P)²+3.0643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9509
_reflns_number_total             11251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06128j2.cif
_cod_data_source_block           ba_hw9
_cod_depositor_comments
'Adding full bibliography for 1560218--1560233.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560228
_audit_block_refno               3254
_audit_block_usercomment         HW100
_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   0.934
_shelx_estimated_absorpt_t_min   0.910
_shelxl_version_number           2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C24(H24)
2.b Me refined with riding coordinates:
 C22(H22A,H22B,H22C)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C31(H31A,
 H31B,H31C), C52(H52A,H52B,H52C)
;
loop_
_symmetry_equiv_pos_as_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
Mo Mo 0.39058(2) 0.80632(2) 0.23119(2) 0.01213(4) Uani 1 1 d . . . . .
P1 P 0.21208(3) 0.63021(2) 0.39751(2) 0.01047(7) Uani 1 1 d . . . . .
P2 P 0.57765(3) 0.74443(2) 0.30787(2) 0.01239(7) Uani 1 1 d . . . . .
O27 O 0.12617(16) 0.85020(11) 0.14495(10) 0.0508(5) Uani 1 1 d . . . . .
O28 O 0.51128(14) 0.89401(7) 0.10077(8) 0.0305(3) Uani 1 1 d . . . . .
O29 O 0.40800(14) 0.95642(7) 0.32333(9) 0.0308(3) Uani 1 1 d . . . . .
N30 N 0.36937(13) 0.70299(8) 0.16073(8) 0.0176(2) Uani 1 1 d . . . . .
C1 C 0.32545(13) 0.66535(8) 0.33852(8) 0.0115(2) Uani 1 1 d . . . . .
C2 C 0.30311(13) 0.73915(8) 0.32072(8) 0.0117(2) Uani 1 1 d . . . . .
C3 C 0.20334(13) 0.76943(8) 0.36536(8) 0.0124(2) Uani 1 1 d . . . . .
C4 C 0.16033(15) 0.84254(8) 0.36393(10) 0.0170(3) Uani 1 1 d . . . . .
H4 H 0.190677 0.877589 0.329520 0.020 Uiso 1 1 calc R U . . .
C5 C 0.07290(16) 0.86395(9) 0.41303(11) 0.0215(3) Uani 1 1 d . . . . .
H5 H 0.044021 0.913646 0.411496 0.026 Uiso 1 1 calc R U . . .
C6 C 0.02732(16) 0.81387(9) 0.46411(11) 0.0213(3) Uani 1 1 d . . . . .
H6 H -0.029748 0.829924 0.498537 0.026 Uiso 1 1 calc R U . . .
C7 C 0.06517(14) 0.74015(9) 0.46493(9) 0.0167(3) Uani 1 1 d . . . . .
H7 H 0.032934 0.705130 0.498587 0.020 Uiso 1 1 calc R U . . .
C8 C 0.15131(13) 0.71918(8) 0.41522(8) 0.0125(2) Uani 1 1 d . . . . .
C9 C 0.42549(13) 0.61707(8) 0.31513(8) 0.0120(2) Uani 1 1 d . . . . .
C10 C 0.54626(13) 0.64449(8) 0.30451(8) 0.0128(2) Uani 1 1 d . . . . .
C11 C 0.63737(14) 0.59418(9) 0.28792(10) 0.0172(3) Uani 1 1 d . . . . .
H11 H 0.718882 0.612021 0.282912 0.021 Uiso 1 1 calc R U . . .
C12 C 0.61345(15) 0.51898(9) 0.27844(10) 0.0194(3) Uani 1 1 d . . . . .
H12 H 0.677393 0.486247 0.266654 0.023 Uiso 1 1 calc R U . . .
C13 C 0.49546(15) 0.49234(8) 0.28637(10) 0.0182(3) Uani 1 1 d . . . . .
H13 H 0.476994 0.441252 0.278729 0.022 Uiso 1 1 calc R U . . .
C14 C 0.40390(14) 0.54089(8) 0.30564(9) 0.0155(3) Uani 1 1 d . . . . .
H14 H 0.323986 0.521743 0.312604 0.019 Uiso 1 1 calc R U . . .
C15 C 0.08516(13) 0.57628(8) 0.34136(9) 0.0160(3) Uani 1 1 d . . . . .
H15 H 0.117968 0.525790 0.331827 0.019 Uiso 1 1 calc R U . . .
C16 C -0.02490(15) 0.56816(10) 0.38936(11) 0.0223(3) Uani 1 1 d . . . . .
H16A H 0.005492 0.547597 0.441825 0.034 Uiso 1 1 calc R U . . .
H16B H -0.087860 0.534917 0.361287 0.034 Uiso 1 1 calc R U . . .
H16C H -0.062595 0.616767 0.395623 0.034 Uiso 1 1 calc R U . . .
C17 C 0.04363(17) 0.61283(10) 0.26050(10) 0.0244(3) Uani 1 1 d . . . . .
H17A H 0.012566 0.662802 0.268685 0.037 Uiso 1 1 calc R U . . .
H17B H -0.023258 0.583371 0.230644 0.037 Uiso 1 1 calc R U . . .
H17C H 0.115076 0.615637 0.230561 0.037 Uiso 1 1 calc R U . . .
C18 C 0.26542(14) 0.58425(8) 0.49158(9) 0.0144(3) Uani 1 1 d . . . . .
H18 H 0.196806 0.589611 0.525328 0.017 Uiso 1 1 calc R U . . .
C19 C 0.29094(17) 0.50112(9) 0.48514(10) 0.0218(3) Uani 1 1 d . . . . .
H19A H 0.215545 0.476444 0.458734 0.033 Uiso 1 1 calc R U . . .
H19B H 0.313386 0.480353 0.538452 0.033 Uiso 1 1 calc R U . . .
H19C H 0.360169 0.493478 0.454110 0.033 Uiso 1 1 calc R U . . .
C20 C 0.37912(16) 0.62587(10) 0.53392(10) 0.0240(3) Uani 1 1 d . . . . .
H20A H 0.451000 0.618377 0.505139 0.036 Uiso 1 1 calc R U . . .
H20B H 0.399325 0.607104 0.588270 0.036 Uiso 1 1 calc R U . . .
H20C H 0.359811 0.678778 0.535474 0.036 Uiso 1 1 calc R U . . .
C21 C 0.73121(14) 0.75371(9) 0.27032(10) 0.0183(3) Uani 1 1 d . . . . .
H21 H 0.793692 0.720598 0.301852 0.022 Uiso 1 1 calc R U . . .
C22 C 0.77647(18) 0.83391(10) 0.28015(15) 0.0331(4) Uani 1 1 d . . . . .
H22A H 0.783737 0.847943 0.336302 0.050 Uiso 1 1 calc R U . . .
H22B H 0.858455 0.838537 0.261715 0.050 Uiso 1 1 calc R U . . .
H22C H 0.716191 0.866551 0.248736 0.050 Uiso 1 1 calc R U . . .
C23 C 0.72003(17) 0.73207(10) 0.18221(10) 0.0242(3) Uani 1 1 d . . . . .
H23A H 0.687626 0.681503 0.175318 0.036 Uiso 1 1 calc R U . . .
H23B H 0.802765 0.734751 0.164484 0.036 Uiso 1 1 calc R U . . .
H23C H 0.662580 0.766167 0.150624 0.036 Uiso 1 1 calc R U . . .
C24 C 0.60778(19) 0.75596(10) 0.41783(10) 0.0260(4) Uani 1 1 d . . . . .
H24 H 0.534086 0.731987 0.437367 0.031 Uiso 1 1 calc R U . . .
C25 C 0.72049(16) 0.71203(10) 0.45753(10) 0.0220(3) Uani 1 1 d . . . . .
H25A H 0.711786 0.660093 0.441194 0.033 Uiso 1 1 calc R U . . .
H25B H 0.724425 0.715415 0.515378 0.033 Uiso 1 1 calc R U . . .
H25C H 0.797517 0.732411 0.441469 0.033 Uiso 1 1 calc R U . . .
C26 C 0.6052(3) 0.83417(14) 0.44707(14) 0.0468(6) Uani 1 1 d . . . . .
H26A H 0.679229 0.860617 0.434226 0.070 Uiso 1 1 calc R U . . .
H26B H 0.605223 0.834149 0.504752 0.070 Uiso 1 1 calc R U . . .
H26C H 0.529283 0.858839 0.421337 0.070 Uiso 1 1 calc R U . . .
C27 C 0.22450(18) 0.83538(10) 0.17739(10) 0.0247(4) Uani 1 1 d . . . . .
C28 C 0.46884(16) 0.86003(8) 0.14927(10) 0.0191(3) Uani 1 1 d . . . . .
C29 C 0.40366(16) 0.89889(9) 0.29071(10) 0.0193(3) Uani 1 1 d . . . . .
C30 C 0.35669(16) 0.64587(10) 0.13203(10) 0.0225(3) Uani 1 1 d . . . . .
C31 C 0.3448(2) 0.56979(11) 0.10047(13) 0.0355(4) Uani 1 1 d . . . . .
H31A H 0.314552 0.571354 0.043426 0.053 Uiso 1 1 calc R U . . .
H31B H 0.285160 0.542134 0.127850 0.053 Uiso 1 1 calc R U . . .
H31C H 0.426729 0.545367 0.109189 0.053 Uiso 1 1 calc R U . . .
N51 N 0.6649(3) 0.51112(13) 0.08662(13) 0.0524(6) Uani 1 1 d . . . . .
C51 C 0.7527(3) 0.53829(15) 0.06972(13) 0.0430(5) Uani 1 1 d . . . . .
C52 C 0.8623(3) 0.5736(2) 0.04553(18) 0.0680(9) Uani 1 1 d . . . . .
H52A H 0.868176 0.561148 -0.009959 0.102 Uiso 1 1 calc R U . . .
H52B H 0.937616 0.556263 0.079361 0.102 Uiso 1 1 calc R U . . .
H52C H 0.855082 0.627383 0.050842 0.102 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Mo Mo -1.6832 0.6857 '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'
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
N30 Mo P2 85.46(4) . . ?
N30 Mo C2 83.59(6) . . ?
C2 Mo P2 77.82(4) . . ?
C27 Mo P2 167.44(6) . . ?
C27 Mo N30 87.35(6) . . ?
C27 Mo C2 91.16(7) . . ?
C27 Mo C28 89.41(8) . . ?
C28 Mo P2 101.26(6) . . ?
C28 Mo N30 93.22(6) . . ?
C28 Mo C2 176.73(6) . . ?
C29 Mo P2 96.74(6) . . ?
C29 Mo N30 177.80(6) . . ?
C29 Mo C2 96.88(6) . . ?
C29 Mo C27 90.49(7) . . ?
C29 Mo C28 86.33(7) . . ?
C1 P1 C15 114.32(7) . . ?
C1 P1 C18 119.53(7) . . ?
C8 P1 C1 93.92(7) . . ?
C8 P1 C15 107.65(7) . . ?
C8 P1 C18 110.07(7) . . ?
C18 P1 C15 109.67(7) . . ?
C10 P2 Mo 106.92(5) . . ?
C10 P2 C21 104.27(7) . . ?
C10 P2 C24 98.46(8) . . ?
C21 P2 Mo 118.07(6) . . ?
C21 P2 C24 107.00(9) . . ?
C24 P2 Mo 119.23(6) . . ?
C30 N30 Mo 172.44(14) . . ?
C2 C1 P1 110.61(10) . . ?
C2 C1 C9 128.39(13) . . ?
C9 C1 P1 121.00(10) . . ?
C1 C2 Mo 126.32(10) . . ?
C1 C2 C3 110.91(12) . . ?
C3 C2 Mo 122.64(10) . . ?
C4 C3 C2 126.42(13) . . ?
C4 C3 C8 117.48(13) . . ?
C8 C3 C2 116.07(12) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.02(14) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.16(15) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.13(14) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.26(14) . . ?
C8 C7 H7 120.9 . . ?
C3 C8 P1 107.20(10) . . ?
C7 C8 P1 129.90(12) . . ?
C7 C8 C3 122.85(14) . . ?
C10 C9 C1 122.55(13) . . ?
C14 C9 C1 119.60(13) . . ?
C14 C9 C10 117.81(13) . . ?
C9 C10 P2 120.33(10) . . ?
C11 C10 P2 121.06(11) . . ?
C11 C10 C9 118.55(13) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.49(14) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.22(14) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.55(14) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 118.8 . . ?
C13 C14 C9 122.31(14) . . ?
C13 C14 H14 118.8 . . ?
P1 C15 H15 108.3 . . ?
C16 C15 P1 110.41(11) . . ?
C16 C15 H15 108.3 . . ?
C16 C15 C17 111.40(13) . . ?
C17 C15 P1 109.99(11) . . ?
C17 C15 H15 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C18 H18 106.8 . . ?
C19 C18 P1 114.95(11) . . ?
C19 C18 H18 106.8 . . ?
C20 C18 P1 108.92(11) . . ?
C20 C18 H18 106.8 . . ?
C20 C18 C19 112.05(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21 109.1 . . ?
C22 C21 P2 109.44(12) . . ?
C22 C21 H21 109.1 . . ?
C22 C21 C23 109.20(15) . . ?
C23 C21 P2 110.87(11) . . ?
C23 C21 H21 109.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 104.3 . . ?
C25 C24 P2 113.80(12) . . ?
C25 C24 H24 104.3 . . ?
C26 C24 P2 115.39(14) . . ?
C26 C24 H24 104.3 . . ?
C26 C24 C25 113.16(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O27 C27 Mo 177.84(18) . . ?
O28 C28 Mo 177.18(14) . . ?
O29 C29 Mo 176.58(15) . . ?
N30 C30 C31 175.8(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N51 C51 C52 178.0(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
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 P2 2.5087(8) . ?
Mo N30 2.2140(16) . ?
Mo C2 2.2512(15) . ?
Mo C27 1.9662(19) . ?
Mo C28 1.9777(17) . ?
Mo C29 1.9506(18) . ?
P1 C1 1.7981(15) . ?
P1 C8 1.7776(16) . ?
P1 C15 1.8370(16) . ?
P1 C18 1.8234(16) . ?
P2 C10 1.8377(16) . ?
P2 C21 1.8597(17) . ?
P2 C24 1.8640(19) . ?
O27 C27 1.157(2) . ?
O28 C28 1.170(2) . ?
O29 C29 1.177(2) . ?
N30 C30 1.142(2) . ?
C1 C2 1.382(2) . ?
C1 C9 1.4826(19) . ?
C2 C3 1.5008(19) . ?
C3 C4 1.400(2) . ?
C3 C8 1.410(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(2) . ?
C9 C10 1.426(2) . ?
C9 C14 1.402(2) . ?
C10 C11 1.395(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(2) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.535(2) . ?
C15 C17 1.535(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.535(2) . ?
C18 C20 1.531(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.532(2) . ?
C21 C23 1.536(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.529(2) . ?
C24 C26 1.500(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 C31 1.475(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N51 C51 1.136(3) . ?
C51 C52 1.450(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
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
Mo P2 C10 C9 -42.58(12) . . . . ?
Mo P2 C10 C11 134.38(12) . . . . ?
Mo P2 C21 C22 68.79(14) . . . . ?
Mo P2 C21 C23 -51.72(13) . . . . ?
Mo P2 C24 C25 176.87(11) . . . . ?
Mo P2 C24 C26 -49.89(19) . . . . ?
Mo C2 C3 C4 -6.4(2) . . . . ?
Mo C2 C3 C8 175.64(10) . . . . ?
P1 C1 C2 Mo -167.93(7) . . . . ?
P1 C1 C2 C3 7.95(15) . . . . ?
P1 C1 C9 C10 -148.58(12) . . . . ?
P1 C1 C9 C14 29.00(19) . . . . ?
P2 C10 C11 C12 -174.53(13) . . . . ?
C1 P1 C8 C3 9.88(11) . . . . ?
C1 P1 C8 C7 -172.53(15) . . . . ?
C1 P1 C15 C16 -163.49(11) . . . . ?
C1 P1 C15 C17 -40.15(13) . . . . ?
C1 P1 C18 C19 -86.84(13) . . . . ?
C1 P1 C18 C20 39.83(14) . . . . ?
C1 C2 C3 C4 177.57(15) . . . . ?
C1 C2 C3 C8 -0.41(18) . . . . ?
C1 C9 C10 P2 -7.40(19) . . . . ?
C1 C9 C10 C11 175.56(14) . . . . ?
C1 C9 C14 C13 -177.80(14) . . . . ?
C2 C1 C9 C10 31.6(2) . . . . ?
C2 C1 C9 C14 -150.84(15) . . . . ?
C2 C3 C4 C5 -175.47(15) . . . . ?
C2 C3 C8 P1 -7.27(16) . . . . ?
C2 C3 C8 C7 174.93(14) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C3 C8 P1 174.56(11) . . . . ?
C4 C3 C8 C7 -3.2(2) . . . . ?
C4 C5 C6 C7 -2.4(3) . . . . ?
C5 C6 C7 C8 1.7(3) . . . . ?
C6 C7 C8 P1 -176.09(13) . . . . ?
C6 C7 C8 C3 1.2(2) . . . . ?
C8 P1 C1 C2 -10.64(11) . . . . ?
C8 P1 C1 C9 169.50(12) . . . . ?
C8 P1 C15 C16 -60.63(13) . . . . ?
C8 P1 C15 C17 62.71(12) . . . . ?
C8 P1 C18 C19 166.26(11) . . . . ?
C8 P1 C18 C20 -67.07(13) . . . . ?
C8 C3 C4 C5 2.5(2) . . . . ?
C9 C1 C2 Mo 11.9(2) . . . . ?
C9 C1 C2 C3 -172.20(14) . . . . ?
C9 C10 C11 C12 2.5(2) . . . . ?
C10 P2 C21 C22 -172.78(13) . . . . ?
C10 P2 C21 C23 66.71(12) . . . . ?
C10 P2 C24 C25 62.00(15) . . . . ?
C10 P2 C24 C26 -164.76(17) . . . . ?
C10 C9 C14 C13 -0.1(2) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C14 -1.6(2) . . . . ?
C12 C13 C14 C9 2.0(2) . . . . ?
C14 C9 C10 P2 174.97(11) . . . . ?
C14 C9 C10 C11 -2.1(2) . . . . ?
C15 P1 C1 C2 100.73(12) . . . . ?
C15 P1 C1 C9 -79.13(13) . . . . ?
C15 P1 C8 C3 -107.19(11) . . . . ?
C15 P1 C8 C7 70.40(16) . . . . ?
C15 P1 C18 C19 48.01(13) . . . . ?
C15 P1 C18 C20 174.68(11) . . . . ?
C18 P1 C1 C2 -126.37(11) . . . . ?
C18 P1 C1 C9 53.76(14) . . . . ?
C18 P1 C8 C3 133.32(10) . . . . ?
C18 P1 C8 C7 -49.09(16) . . . . ?
C18 P1 C15 C16 59.12(13) . . . . ?
C18 P1 C15 C17 -177.54(11) . . . . ?
C21 P2 C10 C9 -168.38(12) . . . . ?
C21 P2 C10 C11 8.58(15) . . . . ?
C21 P2 C24 C25 -45.83(16) . . . . ?
C21 P2 C24 C26 87.41(18) . . . . ?
C24 P2 C10 C9 81.57(13) . . . . ?
C24 P2 C10 C11 -101.47(14) . . . . ?
C24 P2 C21 C22 -69.09(15) . . . . ?
C24 P2 C21 C23 170.40(12) . . . . ?
