#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:15:27 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263670 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/02/1560230.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_1560230
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         'C29 H36 Mo O3 P2, 1.5(C4 H8 O)'
_chemical_formula_sum            'C35 H48 Mo O4.5 P2'
_chemical_formula_weight         698.61
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                en_hw32
_audit_creation_date             2020-04-22
_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                 113.9169(13)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   32.5140(4)
_cell_length_b                   11.57882(9)
_cell_length_c                   39.5477(4)
_cell_measurement_reflns_used    78855
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.9420
_cell_measurement_theta_min      2.9580
_cell_volume                     13610.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_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_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  30.00   1.00    1.50    --    0.00 -77.00-120.00  100
  2  ω    -30.00  70.00   1.00    1.50    --    0.00  77.00   0.00  100
  3  ω    -21.00  69.00   1.00    1.50    --    0.00  57.00-150.00   90
  4  ω    -40.00   3.00   1.00    1.50    --   14.00 119.00-105.07   43
  5  ω     -2.00  24.00   1.00    3.00    --   38.00  96.00   3.91   26
  6  ω     -1.00  27.00   1.00    3.00    --   38.00  93.00-156.94   28
  7  ω     18.00  45.00   1.00    3.00    --   50.00  81.00 -88.40   27
  8  ω     18.00  45.00   1.00    3.00    --   50.00  81.00-172.32   27
  9  ω     17.00  45.00   1.00    3.00    --   50.00  82.00  47.90   28
 10  ω     17.00  45.00   1.00    3.00    --   50.00  82.00  90.17   28
 11  ω     17.00  45.00   1.00    3.00    --   50.00  82.00 117.67   28
 12  ω     18.00  45.00   1.00    3.00    --   50.00  80.00 -23.42   27
 13  ω     24.00 124.00   1.00    3.00    --   54.00  77.00-120.00  100
 14  ω      1.00  96.00   1.00    3.00    --   54.00 -99.00  30.00   95
 15  ω     24.00 124.00   1.00    3.00    --   54.00  77.00 -60.00  100
 16  ω      1.00  96.00   1.00    3.00    --   54.00 -99.00-180.00   95
 17  ω     24.00 124.00   1.00    3.00    --   54.00  77.00  30.00  100
 18  ω    -15.00  75.00   1.00    3.00    --   54.00 -57.00-120.00   90
 19  ω     25.00 124.00   1.00    3.00    --   54.00  76.00 -19.20   99
 20  ω     28.00 128.00   1.00    3.00    --   58.00  77.00 -63.98  100
 21  ω     29.00 128.00   1.00    3.00    --   58.00  75.00  12.48   99
 22  ω     29.00 128.00   1.00    3.00    --   58.00  75.00-138.69   99
 23  ω     28.00 128.00   1.00    3.00    --   58.00  77.00 115.11  100
 24  ω     33.00 132.00   1.00    3.00    --   62.00  75.00  54.89   99
 25  ω     33.00 132.00   1.00    3.00    --   62.00  75.00  22.81   99
 26  ω     34.00 131.00   1.00    3.00    --   62.00  73.00 -99.66   97
 27  ω     38.00 136.00   1.00    3.00    --   66.00  74.00  87.58   98
 28  ω     45.00 136.00   1.00    3.00    --   66.00  53.00  -7.28   91
 29  ω     37.00 136.00   1.00    3.00    --   66.00  76.00  75.79   99
 30  ω     38.00 135.00   1.00    3.00    --   66.00  73.00-122.08   97
 31  ω     46.00 138.00   1.00    3.00    --   70.00  67.00  58.87   92
 32  ω     41.00 140.00   1.00    3.00    --   70.00  75.00 137.28   99
 33  ω     42.00 139.00   1.00    3.00    --   70.00  73.00 169.65   97
 34  ω     40.00 140.00   1.00    3.00    --   70.00  77.00-175.15  100
 35  ω     45.00 138.00   1.00    3.00    --   70.00  69.00   6.49   93
 36  ω     51.00 141.00   1.00    3.00    --   74.00  64.00-141.20   90
 37  ω     53.00 144.00   1.00    3.00    --   74.00  53.00  -2.02   91
 38  ω     51.00 142.00   1.00    3.00    --   74.00  66.00  83.20   91
 39  ω     53.00 143.00   1.00    3.00    --   74.00  55.00 -72.35   90
 40  ω     51.00 141.00   1.00    3.00    --   74.00  64.00 -54.74   90
 41  ω     50.00 147.00   1.00    3.00    --   78.00  73.00 145.20   97
 42  ω     54.00 152.00   1.00    6.00    --   82.00  74.00 171.09   98
 43  ω     55.00 151.00   1.00    6.00    --   82.00  72.00 160.73   96
 44  ω     63.00 157.00   1.00    6.00    --   86.00  48.00 135.28   94
 45  ω     61.00 160.00   1.00    6.00    --   90.00  76.00 147.66   99
 46  ω     64.00 159.00   1.00    6.00    --   90.00  70.00  43.80   95
 47  ω     71.00 167.00   1.00    6.00    --   98.00  71.00  23.46   96
 48  ω     76.00 168.00   1.00    6.00    --   98.00  51.00  81.15   92
 49  ω     78.00 178.00   1.00    6.00    --  108.00  77.00 -90.00  100
 50  ω     85.00 175.00   1.00    6.00    --  108.00  64.00  90.00   90
 51  ω     78.00 178.00   1.00    6.00    --  108.00  77.00 150.00  100
 52  ω     36.00 113.00   1.00    6.00    --  108.00-111.00 150.00   77
 53  ω     85.00 175.00   1.00    6.00    --  108.00  64.00   0.00   90
 54  ω     36.00 113.00   1.00    6.00    --  108.00-111.00 -60.00   77
 55  ω     85.00 175.00   1.00    6.00    --  108.00  64.00 -60.00   90
 56  ω     78.00 178.00   1.00    6.00    --  108.00  77.00-150.00  100
 57  ω     85.00 175.00   1.00    6.00    --  108.00  64.00 120.00   90
 58  ω     85.00 175.00   1.00    6.00    --  108.00  64.00 150.00   90
 59  ω     85.00 175.00   1.00    6.00    --  108.00  64.00  60.00   90
 60  ω     85.00 175.00   1.00    6.00    --  108.00  64.00-180.00   90
 61  ω     82.00 178.00   1.00    6.00    --  108.00  38.00 120.00   96
 62  ω     82.00 178.00   1.00    6.00    --  108.00  38.00  30.00   96
 63  ω     85.00 175.00   1.00    6.00    --  108.00  64.00 -30.00   90
 64  ω     85.00 175.00   1.00    6.00    --  108.00  64.00 -90.00   90
 65  ω     82.00 178.00   1.00    6.00    --  108.00  38.00 -90.00   96
 66  ω     85.00 175.00   1.00    6.00    --  108.00  64.00-150.00   90
 67  ω     38.00 138.00   1.00    6.00    --  108.00 -77.00-180.00  100
 68  ω     78.00 178.00   1.00    6.00    --  108.00  77.00  90.00  100
 69  ω     78.00 178.00   1.00    6.00    --  108.00  77.00 120.00  100
 70  ω     38.00 138.00   1.00    6.00    --  108.00 -77.00 -30.00  100
 71  ω     36.00 113.00   1.00    6.00    --  108.00-111.00  60.00   77
 72  ω     82.00 178.00   1.00    6.00    --  108.00  38.00-120.00   96
 73  ω     36.00 113.00   1.00    6.00    --  108.00-111.00-180.00   77
 74  ω     78.00 178.00   1.00    6.00    --  108.00  77.00  60.00  100
 75  ω     36.00 109.00   1.00    6.00    --  108.00 -92.00 -90.00   73
 76  ω     85.00 168.00   1.00    6.00    --  108.00  64.00-120.00   83
 77  ω     80.00 106.00   1.00    6.00    --  108.00  77.00 -60.00   26
 78  ω     80.00 106.00   1.00    6.00    --  108.00  77.00-180.00   26
 79  ω     84.00 141.00   1.00    6.00    --  108.00  38.00 -60.00   57
 80  ω     84.00 146.00   1.00    6.00    --  108.00  38.00   0.00   62
 81  ω    141.00 167.00   1.00    6.00    --  108.00  77.00 -30.00   26
 82  ω     78.00 103.00   1.00    6.00    --  108.00  77.00 -30.00   25
 83  ω     78.00 104.00   1.00    6.00    --  108.00  77.00-120.00   26
 84  ω    116.00 171.00   1.00    6.00    --  108.00  77.00  30.00   55
 85  ω     80.00 112.00   1.00    6.00    --  108.00  77.00  30.00   32
 86  φ     30.00 300.00   1.00    0.20   0.00   0.00   0.00    --   270
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0309034000
_diffrn_orient_matrix_UB_12      0.0848167000
_diffrn_orient_matrix_UB_13      0.0292839000
_diffrn_orient_matrix_UB_21      -0.0042533000
_diffrn_orient_matrix_UB_22      0.0868442000
_diffrn_orient_matrix_UB_23      -0.0307381000
_diffrn_orient_matrix_UB_31      -0.0413951000
_diffrn_orient_matrix_UB_32      0.0544141000
_diffrn_orient_matrix_UB_33      0.0034600000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            223964
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.579
_diffrn_reflns_theta_min         2.444
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.339
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.77a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.066
_refine_diff_density_max         2.260
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         13157
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0417
_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)+(0.0383P)²+85.9290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12071
_reflns_number_total             13157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06128j2.cif
_cod_data_source_block           ba_hw32
_cod_depositor_comments
'Adding full bibliography for 1560218--1560233.cif.'
_cod_original_cell_volume        13610.3(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C35 H48 Mo O4.50 P2'
_cod_database_code               1560230
_audit_block_refno               3532
_audit_block_usercomment         'HW304, block, red'
_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   0.671
_shelx_estimated_absorpt_t_min   0.671
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelxl_version_number           2018/3
_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. Rigid body (RIGU) restrains
 O81, C82, C83, C84, C85, O91, C92, C93, C94, C95, O101, C102, C103, C104, C105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Same fragment restrains
{O81, C82, C83, C84, C85} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O91, C92, C93, C94, C95}
{O81, C82, C83, C84, C85} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O101, C102, C103, C104, C105}
4.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C24(H24), C65(H65), C68(H68), C71(H71), C73(H73)
4.b Secondary CH2 refined with riding coordinates:
 C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C92(H92A,
 H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C102(H10A,H10B),
 C103(H10C,H10D), C104(H10E,H10F), C105(H10G,H10H)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60), C61(H61), C62(H62)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C42(H42A,H42B,H42C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C74(H74A,H74B,
 H74C), C75(H75A,H75B,H75C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.539
_oxdiff_exptl_absorpt_empirical_full_min 0.395
_cell_oxdiff_length_a            32.4949(5)
_cell_oxdiff_length_b            11.58066(15)
_cell_oxdiff_length_c            39.5422(4)
_cell_oxdiff_angle_alpha         90.0314(10)
_cell_oxdiff_angle_beta          113.8431(12)
_cell_oxdiff_angle_gamma         89.9818(11)
_cell_oxdiff_volume              13610.3(3)
_cell_oxdiff_measurement_reflns_used 78855
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Mo1 Mo 0.38115(2) 0.71907(2) 0.52540(2) 0.01748(7) Uani 1 1 d . . . . .
P1 P 0.40706(3) 0.92900(6) 0.52650(2) 0.01988(16) Uani 1 1 d . . . . .
P2 P 0.37437(3) 0.63687(6) 0.46337(2) 0.01826(15) Uani 1 1 d . . . . .
O27 O 0.48002(8) 0.6268(2) 0.56446(8) 0.0388(6) Uani 1 1 d . . . . .
O28 O 0.37801(9) 0.7698(2) 0.60205(6) 0.0339(6) Uani 1 1 d . . . . .
O29 O 0.33854(10) 0.4965(2) 0.54259(7) 0.0385(6) Uani 1 1 d . . . . .
C1 C 0.36322(11) 1.0109(3) 0.53425(9) 0.0237(7) Uani 1 1 d . . . . .
C2 C 0.32068(11) 0.9573(3) 0.52035(9) 0.0230(6) Uani 1 1 d . . . . .
C3 C 0.28300(12) 1.0149(3) 0.52058(10) 0.0298(7) Uani 1 1 d . . . . .
H3 H 0.254375 0.978422 0.511101 0.036 Uiso 1 1 calc R U . . .
C4 C 0.28793(14) 1.1263(3) 0.53487(11) 0.0371(9) Uani 1 1 d . . . . .
H4 H 0.262485 1.166248 0.535010 0.045 Uiso 1 1 calc R U . . .
C5 C 0.32971(14) 1.1794(3) 0.54889(11) 0.0372(9) Uani 1 1 d . . . . .
H5 H 0.332740 1.255109 0.558844 0.045 Uiso 1 1 calc R U . . .
C6 C 0.36734(13) 1.1226(3) 0.54852(10) 0.0305(7) Uani 1 1 d . . . . .
H6 H 0.395793 1.159983 0.557992 0.037 Uiso 1 1 calc R U . . .
C7 C 0.31386(11) 0.6409(3) 0.43340(8) 0.0205(6) Uani 1 1 d . . . . .
C8 C 0.28665(10) 0.7030(3) 0.44710(8) 0.0195(6) Uani 1 1 d . . . . .
C9 C 0.23989(11) 0.7063(3) 0.42741(9) 0.0258(7) Uani 1 1 d . . . . .
H9 H 0.221801 0.748792 0.436803 0.031 Uiso 1 1 calc R U . . .
C10 C 0.22013(12) 0.6477(3) 0.39428(9) 0.0293(7) Uani 1 1 d . . . . .
H10 H 0.188367 0.648820 0.381045 0.035 Uiso 1 1 calc R U . . .
C11 C 0.24665(12) 0.5870(3) 0.38030(9) 0.0307(8) Uani 1 1 d . . . . .
H11 H 0.232881 0.547534 0.357360 0.037 Uiso 1 1 calc R U . . .
C12 C 0.29306(12) 0.5834(3) 0.39951(9) 0.0263(7) Uani 1 1 d . . . . .
H12 H 0.310816 0.541612 0.389631 0.032 Uiso 1 1 calc R U . . .
C13 C 0.31699(11) 0.8442(3) 0.50420(9) 0.0221(6) Uani 1 1 d . . . . .
C14 C 0.30786(10) 0.7651(3) 0.48150(8) 0.0203(6) Uani 1 1 d . . . . .
C15 C 0.46078(11) 0.9753(3) 0.56381(9) 0.0280(7) Uani 1 1 d . . . . .
H15 H 0.461360 1.061691 0.564248 0.034 Uiso 1 1 calc R U . . .
C16 C 0.50052(12) 0.9333(3) 0.55549(10) 0.0331(8) Uani 1 1 d . . . . .
H16A H 0.501332 0.848734 0.555864 0.050 Uiso 1 1 calc R U . . .
H16B H 0.528674 0.963480 0.574281 0.050 Uiso 1 1 calc R U . . .
H16C H 0.496903 0.961020 0.531029 0.050 Uiso 1 1 calc R U . . .
C17 C 0.46524(13) 0.9332(3) 0.60177(10) 0.0367(9) Uani 1 1 d . . . . .
H17A H 0.439773 0.961717 0.606618 0.055 Uiso 1 1 calc R U . . .
H17B H 0.493396 0.962256 0.620840 0.055 Uiso 1 1 calc R U . . .
H17C H 0.465412 0.848560 0.602181 0.055 Uiso 1 1 calc R U . . .
C18 C 0.40785(11) 1.0052(3) 0.48506(9) 0.0239(7) Uani 1 1 d . . . . .
H18 H 0.427610 0.959132 0.476246 0.029 Uiso 1 1 calc R U . . .
C19 C 0.36086(12) 1.0062(3) 0.45368(9) 0.0295(7) Uani 1 1 d . . . . .
H19A H 0.348063 0.928201 0.450281 0.044 Uiso 1 1 calc R U . . .
H19B H 0.362876 1.031532 0.430759 0.044 Uiso 1 1 calc R U . . .
H19C H 0.341505 1.059353 0.459873 0.044 Uiso 1 1 calc R U . . .
C20 C 0.42666(12) 1.1283(3) 0.49204(10) 0.0311(8) Uani 1 1 d . . . . .
H20A H 0.408785 1.175559 0.501643 0.047 Uiso 1 1 calc R U . . .
H20B H 0.425217 1.161603 0.468803 0.047 Uiso 1 1 calc R U . . .
H20C H 0.458014 1.126537 0.510140 0.047 Uiso 1 1 calc R U . . .
C21 C 0.38663(11) 0.4821(3) 0.45862(9) 0.0249(7) Uani 1 1 d . . . . .
H21 H 0.378009 0.467158 0.431700 0.030 Uiso 1 1 calc R U . . .
C22 C 0.35804(13) 0.4017(3) 0.47117(10) 0.0320(8) Uani 1 1 d . . . . .
H22A H 0.371508 0.395899 0.498215 0.048 Uiso 1 1 calc R U . . .
H22B H 0.356840 0.324842 0.460415 0.048 Uiso 1 1 calc R U . . .
H22C H 0.327496 0.432884 0.462903 0.048 Uiso 1 1 calc R U . . .
C23 C 0.43659(12) 0.4532(3) 0.47867(11) 0.0331(8) Uani 1 1 d . . . . .
H23A H 0.453598 0.494203 0.466819 0.050 Uiso 1 1 calc R U . . .
H23B H 0.440914 0.369823 0.477439 0.050 Uiso 1 1 calc R U . . .
H23C H 0.447312 0.477173 0.504602 0.050 Uiso 1 1 calc R U . . .
C24 C 0.40208(11) 0.7158(3) 0.43695(9) 0.0232(6) Uani 1 1 d . . . . .
H24 H 0.386911 0.792738 0.430617 0.028 Uiso 1 1 calc R U . . .
C25 C 0.39753(13) 0.6622(3) 0.40008(9) 0.0310(8) Uani 1 1 d . . . . .
H25A H 0.414314 0.589380 0.404849 0.046 Uiso 1 1 calc R U . . .
H25B H 0.409661 0.715655 0.387222 0.046 Uiso 1 1 calc R U . . .
H25C H 0.365714 0.647285 0.384656 0.046 Uiso 1 1 calc R U . . .
C26 C 0.45161(12) 0.7408(3) 0.46128(10) 0.0293(7) Uani 1 1 d . . . . .
H26A H 0.454450 0.767591 0.485634 0.044 Uiso 1 1 calc R U . . .
H26B H 0.462750 0.800720 0.449613 0.044 Uiso 1 1 calc R U . . .
H26C H 0.469319 0.670181 0.464147 0.044 Uiso 1 1 calc R U . . .
C27 C 0.44322(12) 0.6591(3) 0.55005(9) 0.0253(7) Uani 1 1 d . . . . .
C28 C 0.38032(11) 0.7571(3) 0.57377(9) 0.0255(7) Uani 1 1 d . . . . .
C29 C 0.35464(11) 0.5752(3) 0.53422(9) 0.0255(7) Uani 1 1 d . . . . .
Mo51 Mo 0.15161(2) 0.16099(2) 0.27363(2) 0.01709(7) Uani 1 1 d . . . . .
P51 P 0.13426(2) 0.37198(6) 0.27953(2) 0.01759(15) Uani 1 1 d . . . . .
P52 P 0.18870(3) 0.08117(6) 0.34079(2) 0.01891(16) Uani 1 1 d . . . . .
O76 O 0.05367(8) 0.0928(3) 0.26266(8) 0.0445(7) Uani 1 1 d . . . . .
O77 O 0.12190(9) 0.1823(2) 0.18846(6) 0.0372(6) Uani 1 1 d . . . . .
O78 O 0.16485(9) -0.0895(2) 0.24928(7) 0.0333(6) Uani 1 1 d . . . . .
C42 C 0.12100(12) 0.0123(3) 0.36231(10) 0.0319(8) Uani 1 1 d . . . . .
H42A H 0.132162 0.072613 0.381260 0.048 Uiso 1 1 calc R U . . .
H42B H 0.107188 -0.049656 0.371012 0.048 Uiso 1 1 calc R U . . .
H42C H 0.098555 0.045344 0.339468 0.048 Uiso 1 1 calc R U . . .
C51 C 0.18300(10) 0.4561(3) 0.28150(8) 0.0195(6) Uani 1 1 d . . . . .
C52 C 0.22087(10) 0.3913(3) 0.28502(8) 0.0196(6) Uani 1 1 d . . . . .
C53 C 0.26059(11) 0.4476(3) 0.28836(9) 0.0266(7) Uani 1 1 d . . . . .
H53 H 0.286408 0.403551 0.291101 0.032 Uiso 1 1 calc R U . . .
C54 C 0.26225(12) 0.5667(3) 0.28767(10) 0.0299(7) Uani 1 1 d . . . . .
H54 H 0.289409 0.604268 0.290441 0.036 Uiso 1 1 calc R U . . .
C55 C 0.22435(12) 0.6320(3) 0.28295(9) 0.0271(7) Uani 1 1 d . . . . .
H55 H 0.225357 0.713884 0.281802 0.033 Uiso 1 1 calc R U . . .
C56 C 0.18514(11) 0.5770(3) 0.27994(9) 0.0243(7) Uani 1 1 d . . . . .
H56 H 0.159345 0.621724 0.276767 0.029 Uiso 1 1 calc R U . . .
C57 C 0.23898(11) 0.0129(3) 0.33948(8) 0.0212(6) Uani 1 1 d . . . . .
C58 C 0.25527(10) 0.0639(3) 0.31486(8) 0.0201(6) Uani 1 1 d . . . . .
C59 C 0.29190(11) 0.0161(3) 0.31010(9) 0.0272(7) Uani 1 1 d . . . . .
H59 H 0.302939 0.051098 0.293709 0.033 Uiso 1 1 calc R U . . .
C60 C 0.31223(12) -0.0833(3) 0.32949(10) 0.0319(8) Uani 1 1 d . . . . .
H60 H 0.336776 -0.117237 0.325907 0.038 Uiso 1 1 calc R U . . .
C61 C 0.29668(12) -0.1330(3) 0.35406(10) 0.0307(8) Uani 1 1 d . . . . .
H61 H 0.310776 -0.200551 0.367341 0.037 Uiso 1 1 calc R U . . .
C62 C 0.26083(11) -0.0848(3) 0.35929(9) 0.0262(7) Uani 1 1 d . . . . .
H62 H 0.250947 -0.118549 0.376597 0.031 Uiso 1 1 calc R U . . .
C63 C 0.21918(10) 0.2662(3) 0.28646(8) 0.0200(6) Uani 1 1 d . . . . .
C64 C 0.23210(10) 0.1657(3) 0.29525(8) 0.0212(6) Uani 1 1 d . . . . .
C65 C 0.08746(11) 0.4452(3) 0.24133(9) 0.0255(7) Uani 1 1 d . . . . .
H65 H 0.084261 0.524184 0.250205 0.031 Uiso 1 1 calc R U . . .
C66 C 0.04325(12) 0.3815(4) 0.23258(12) 0.0467(11) Uani 1 1 d . . . . .
H66A H 0.044868 0.304546 0.222860 0.070 Uiso 1 1 calc R U . . .
H66B H 0.018507 0.425061 0.214060 0.070 Uiso 1 1 calc R U . . .
H66C H 0.037980 0.373919 0.255179 0.070 Uiso 1 1 calc R U . . .
C67 C 0.09558(11) 0.4597(3) 0.20635(9) 0.0277(7) Uani 1 1 d . . . . .
H67A H 0.123292 0.503908 0.212003 0.042 Uiso 1 1 calc R U . . .
H67B H 0.070173 0.501044 0.187738 0.042 Uiso 1 1 calc R U . . .
H67C H 0.098517 0.383541 0.196755 0.042 Uiso 1 1 calc R U . . .
C68 C 0.12737(11) 0.4175(3) 0.32244(9) 0.0244(7) Uani 1 1 d . . . . .
H68 H 0.158137 0.414989 0.342892 0.029 Uiso 1 1 calc R U . . .
C69 C 0.09880(12) 0.3310(3) 0.33310(10) 0.0304(7) Uani 1 1 d . . . . .
H69A H 0.101325 0.348049 0.358134 0.046 Uiso 1 1 calc R U . . .
H69B H 0.109609 0.252406 0.332354 0.046 Uiso 1 1 calc R U . . .
H69C H 0.067264 0.337296 0.315600 0.046 Uiso 1 1 calc R U . . .
C70 C 0.10978(14) 0.5397(3) 0.32270(11) 0.0349(8) Uani 1 1 d . . . . .
H70A H 0.078908 0.545884 0.303888 0.052 Uiso 1 1 calc R U . . .
H70B H 0.128990 0.595342 0.317255 0.052 Uiso 1 1 calc R U . . .
H70C H 0.110145 0.556326 0.347118 0.052 Uiso 1 1 calc R U . . .
C71 C 0.16034(11) -0.0368(3) 0.35477(9) 0.0257(7) Uani 1 1 d . . . . .
H71 H 0.182565 -0.070953 0.378316 0.031 Uiso 1 1 calc R U . . .
C72 C 0.14401(13) -0.1330(3) 0.32585(10) 0.0316(8) Uani 1 1 d . . . . .
H72A H 0.121791 -0.101672 0.302594 0.047 Uiso 1 1 calc R U . . .
H72B H 0.130177 -0.194534 0.334690 0.047 Uiso 1 1 calc R U . . .
H72C H 0.169600 -0.164297 0.321729 0.047 Uiso 1 1 calc R U . . .
C73 C 0.21280(11) 0.1706(3) 0.38387(9) 0.0248(7) Uani 1 1 d . . . . .
H73 H 0.187160 0.212512 0.386170 0.030 Uiso 1 1 calc R U . . .
C74 C 0.24480(13) 0.2621(3) 0.38046(10) 0.0332(8) Uani 1 1 d . . . . .
H74A H 0.271623 0.224358 0.380149 0.050 Uiso 1 1 calc R U . . .
H74B H 0.253662 0.314980 0.401572 0.050 Uiso 1 1 calc R U . . .
H74C H 0.229617 0.305566 0.357456 0.050 Uiso 1 1 calc R U . . .
C75 C 0.23617(12) 0.1009(3) 0.41942(9) 0.0314(8) Uani 1 1 d . . . . .
H75A H 0.213927 0.053226 0.423822 0.047 Uiso 1 1 calc R U . . .
H75B H 0.250412 0.153802 0.440282 0.047 Uiso 1 1 calc R U . . .
H75C H 0.259140 0.051069 0.416927 0.047 Uiso 1 1 calc R U . . .
C76 C 0.08946(12) 0.1189(3) 0.26631(10) 0.0297(7) Uani 1 1 d . . . . .
C77 C 0.13248(11) 0.1827(3) 0.22017(9) 0.0252(7) Uani 1 1 d . . . . .
C78 C 0.16118(11) 0.0004(3) 0.26005(9) 0.0256(7) Uani 1 1 d . . . . .
O81 O 0.47280(15) 0.2445(3) 0.59547(10) 0.0823(14) Uani 1 1 d D . . . .
C82 C 0.49936(15) 0.2310(3) 0.63357(11) 0.0428(9) Uani 1 1 d D . . . .
H82A H 0.530741 0.211829 0.637780 0.051 Uiso 1 1 calc R U . . .
H82B H 0.487302 0.167955 0.643843 0.051 Uiso 1 1 calc R U . . .
C83 C 0.49774(18) 0.3433(4) 0.65166(13) 0.0532(11) Uani 1 1 d D . . . .
H83A H 0.474025 0.342308 0.661335 0.064 Uiso 1 1 calc R U . . .
H83B H 0.527034 0.360473 0.672223 0.064 Uiso 1 1 calc R U . . .
C84 C 0.4873(2) 0.4284(4) 0.62165(13) 0.0599(13) Uani 1 1 d D . . . .
H84A H 0.515233 0.460959 0.621214 0.072 Uiso 1 1 calc R U . . .
H84B H 0.468780 0.492176 0.624622 0.072 Uiso 1 1 calc R U . . .
C85 C 0.4620(2) 0.3621(4) 0.58749(14) 0.0703(17) Uani 1 1 d D . . . .
H85A H 0.429275 0.374163 0.579508 0.084 Uiso 1 1 calc R U . . .
H85B H 0.470560 0.387817 0.567341 0.084 Uiso 1 1 calc R U . . .
O91 O 0.63298(17) 0.6200(4) 0.62983(13) 0.0894(13) Uani 1 1 d D . . . .
C92 C 0.6123(2) 0.6152(5) 0.65327(17) 0.0755(17) Uani 1 1 d D . . . .
H92A H 0.627870 0.560391 0.673683 0.091 Uiso 1 1 calc R U . . .
H92B H 0.580595 0.590229 0.640095 0.091 Uiso 1 1 calc R U . . .
C93 C 0.6145(4) 0.7347(6) 0.6678(3) 0.139(4) Uani 1 1 d D . . . .
H93A H 0.590930 0.747744 0.677210 0.167 Uiso 1 1 calc R U . . .
H93B H 0.644351 0.750837 0.687802 0.167 Uiso 1 1 calc R U . . .
C94 C 0.6066(2) 0.8061(5) 0.63491(18) 0.096(2) Uani 1 1 d D . . . .
H94A H 0.574134 0.820457 0.620571 0.115 Uiso 1 1 calc R U . . .
H94B H 0.622548 0.881021 0.641851 0.115 Uiso 1 1 calc R U . . .
C95 C 0.6243(5) 0.7386(6) 0.6152(3) 0.206(7) Uani 1 1 d D . . . .
H95A H 0.652706 0.773371 0.616555 0.247 Uiso 1 1 calc R U . . .
H95B H 0.602890 0.736506 0.588898 0.247 Uiso 1 1 calc R U . . .
O101 O 0.4566(3) 0.2053(5) 0.27716(18) 0.138(2) Uani 1 1 d D . . . .
C102 C 0.4997(4) 0.1911(8) 0.3012(3) 0.138(3) Uani 1 1 d D . . . .
H10A H 0.518924 0.175192 0.287714 0.166 Uiso 1 1 calc R U . . .
H10B H 0.502211 0.125352 0.317940 0.166 Uiso 1 1 calc R U . . .
C103 C 0.5131(4) 0.2934(9) 0.3214(3) 0.203(7) Uani 1 1 d D . . . .
H10C H 0.544604 0.311986 0.325925 0.243 Uiso 1 1 calc R U . . .
H10D H 0.510938 0.285629 0.345574 0.243 Uiso 1 1 calc R U . . .
C104 C 0.4840(4) 0.3809(6) 0.3002(2) 0.155(5) Uani 1 1 d D . . . .
H10E H 0.500313 0.436047 0.290957 0.187 Uiso 1 1 calc R U . . .
H10F H 0.470886 0.423751 0.315119 0.187 Uiso 1 1 calc R U . . .
C105 C 0.4496(3) 0.3231(7) 0.2701(2) 0.119(3) Uani 1 1 d D . . . .
H10G H 0.419476 0.345751 0.268483 0.142 Uiso 1 1 calc R U . . .
H10H H 0.451572 0.342933 0.246450 0.142 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 0.0181 0.0091 '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 -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -5 20 0.0255
19 -3 -10 0.0333
10 0 16 0.0190
-19 3 10 0.0333
5 5 -19 0.0521
6 -6 -16 0.0395
13 5 4 0.0091
-13 -4 -7 0.0541
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
P2 Mo1 P1 105.60(3) . . ?
C13 Mo1 P1 70.52(8) . . ?
C13 Mo1 P2 99.52(8) . . ?
C14 Mo1 P1 91.44(8) . . ?
C14 Mo1 P2 73.20(8) . . ?
C14 Mo1 C13 29.94(11) . . ?
C27 Mo1 P1 93.56(9) . . ?
C27 Mo1 P2 90.92(10) . . ?
C27 Mo1 C13 162.77(12) . . ?
C27 Mo1 C14 164.11(12) . . ?
C28 Mo1 P1 84.60(10) . . ?
C28 Mo1 P2 169.54(10) . . ?
C28 Mo1 C13 81.50(12) . . ?
C28 Mo1 C14 104.77(12) . . ?
C28 Mo1 C27 90.72(13) . . ?
C29 Mo1 P1 164.04(10) . . ?
C29 Mo1 P2 88.93(9) . . ?
C29 Mo1 C13 101.06(13) . . ?
C29 Mo1 C14 86.43(12) . . ?
C29 Mo1 C27 92.74(14) . . ?
C29 Mo1 C28 80.67(13) . . ?
C1 P1 Mo1 102.70(11) . . ?
C1 P1 C15 105.22(15) . . ?
C1 P1 C18 100.95(14) . . ?
C15 P1 Mo1 119.02(11) . . ?
C15 P1 C18 102.60(15) . . ?
C18 P1 Mo1 123.54(11) . . ?
C7 P2 Mo1 105.21(10) . . ?
C7 P2 C21 100.15(14) . . ?
C7 P2 C24 105.00(14) . . ?
C21 P2 Mo1 121.10(11) . . ?
C21 P2 C24 104.03(15) . . ?
C24 P2 Mo1 118.71(10) . . ?
C2 C1 P1 114.4(2) . . ?
C6 C1 P1 126.3(3) . . ?
C6 C1 C2 118.9(3) . . ?
C1 C2 C13 117.7(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 C13 121.4(3) . . ?
C4 C3 C2 119.2(3) . . ?
C5 C4 C3 120.4(3) . . ?
C4 C5 C6 120.6(3) . . ?
C5 C6 C1 120.0(3) . . ?
C8 C7 P2 116.1(2) . . ?
C12 C7 P2 125.4(3) . . ?
C12 C7 C8 118.4(3) . . ?
C7 C8 C14 118.8(3) . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 C14 120.5(3) . . ?
C10 C9 C8 119.8(3) . . ?
C9 C10 C11 120.1(3) . . ?
C12 C11 C10 120.7(3) . . ?
C11 C12 C7 120.4(3) . . ?
C2 C13 Mo1 119.4(2) . . ?
C14 C13 Mo1 74.0(2) . . ?
C14 C13 C2 162.0(3) . . ?
C8 C14 Mo1 122.2(2) . . ?
C13 C14 Mo1 76.1(2) . . ?
C13 C14 C8 159.9(3) . . ?
C16 C15 P1 110.0(2) . . ?
C17 C15 P1 111.9(2) . . ?
C17 C15 C16 110.9(3) . . ?
C19 C18 P1 110.5(2) . . ?
C19 C18 C20 109.5(3) . . ?
C20 C18 P1 115.3(2) . . ?
C22 C21 P2 111.7(2) . . ?
C23 C21 P2 112.6(2) . . ?
C23 C21 C22 110.8(3) . . ?
C25 C24 P2 116.7(2) . . ?
C26 C24 P2 111.3(2) . . ?
C26 C24 C25 110.2(3) . . ?
O27 C27 Mo1 178.2(3) . . ?
O28 C28 Mo1 173.8(3) . . ?
O29 C29 Mo1 172.6(3) . . ?
P51 Mo51 P52 106.04(2) . . ?
C63 Mo51 P51 73.04(8) . . ?
C63 Mo51 P52 87.61(7) . . ?
C63 Mo51 C64 30.01(11) . . ?
C64 Mo51 P51 101.31(8) . . ?
C64 Mo51 P52 69.95(7) . . ?
C76 Mo51 P51 89.92(10) . . ?
C76 Mo51 P52 94.87(10) . . ?
C76 Mo51 C63 162.76(13) . . ?
C76 Mo51 C64 163.05(13) . . ?
C76 Mo51 C78 89.58(14) . . ?
C77 Mo51 P51 89.45(10) . . ?
C77 Mo51 P52 163.44(10) . . ?
C77 Mo51 C63 91.50(12) . . ?
C77 Mo51 C64 101.79(12) . . ?
C77 Mo51 C76 90.86(14) . . ?
C77 Mo51 C78 81.11(13) . . ?
C78 Mo51 P51 170.54(9) . . ?
C78 Mo51 P52 83.41(9) . . ?
C78 Mo51 C63 107.66(12) . . ?
C78 Mo51 C64 81.41(12) . . ?
C51 P51 Mo51 107.11(10) . . ?
C51 P51 C65 101.60(15) . . ?
C51 P51 C68 103.31(14) . . ?
C65 P51 Mo51 120.23(11) . . ?
C65 P51 C68 104.39(15) . . ?
C68 P51 Mo51 117.80(11) . . ?
C57 P52 Mo51 100.01(10) . . ?
C57 P52 C71 104.31(15) . . ?
C57 P52 C73 102.42(15) . . ?
C71 P52 Mo51 119.05(11) . . ?
C71 P52 C73 102.21(15) . . ?
C73 P52 Mo51 125.61(10) . . ?
C52 C51 P51 115.5(2) . . ?
C52 C51 C56 118.8(3) . . ?
C56 C51 P51 125.8(2) . . ?
C51 C52 C53 119.9(3) . . ?
C51 C52 C63 119.5(3) . . ?
C53 C52 C63 120.5(3) . . ?
C54 C53 C52 120.2(3) . . ?
C53 C54 C55 120.4(3) . . ?
C56 C55 C54 119.6(3) . . ?
C55 C56 C51 121.0(3) . . ?
C58 C57 P52 115.2(2) . . ?
C62 C57 P52 126.2(2) . . ?
C62 C57 C58 118.6(3) . . ?
C57 C58 C64 116.9(3) . . ?
C59 C58 C57 120.4(3) . . ?
C59 C58 C64 122.7(3) . . ?
C60 C59 C58 119.7(3) . . ?
C61 C60 C59 120.1(3) . . ?
C62 C61 C60 120.4(3) . . ?
C61 C62 C57 120.8(3) . . ?
C52 C63 Mo51 123.3(2) . . ?
C64 C63 Mo51 76.0(2) . . ?
C64 C63 C52 159.2(3) . . ?
C58 C64 Mo51 115.4(2) . . ?
C63 C64 Mo51 74.0(2) . . ?
C63 C64 C58 164.1(3) . . ?
C66 C65 P51 110.5(2) . . ?
C67 C65 P51 113.8(2) . . ?
C67 C65 C66 110.0(3) . . ?
C69 C68 P51 111.8(2) . . ?
C70 C68 P51 116.7(2) . . ?
C70 C68 C69 109.4(3) . . ?
C42 C71 P52 109.8(2) . . ?
C72 C71 P52 112.2(2) . . ?
C72 C71 C42 110.6(3) . . ?
C74 C73 P52 110.6(2) . . ?
C74 C73 C75 110.2(3) . . ?
C75 C73 P52 114.4(2) . . ?
O76 C76 Mo51 178.5(3) . . ?
O77 C77 Mo51 172.3(3) . . ?
O78 C78 Mo51 174.4(3) . . ?
C82 O81 C85 109.6(3) . . ?
O81 C82 C83 106.8(3) . . ?
C84 C83 C82 103.7(4) . . ?
C83 C84 C85 104.5(4) . . ?
O81 C85 C84 107.5(4) . . ?
C92 O91 C95 103.8(5) . . ?
O91 C92 C93 105.5(5) . . ?
C94 C93 C92 102.5(6) . . ?
C95 C94 C93 102.5(6) . . ?
C94 C95 O91 111.3(6) . . ?
C102 O101 C105 107.5(6) . . ?
O101 C102 C103 107.1(7) . . ?
C102 C103 C104 106.9(7) . . ?
C103 C104 C105 105.7(7) . . ?
O101 C105 C104 106.4(6) . . ?
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
Mo1 P1 2.5671(8) . ?
Mo1 P2 2.5560(8) . ?
Mo1 C13 2.395(3) . ?
Mo1 C14 2.371(3) . ?
Mo1 C27 1.978(3) . ?
Mo1 C28 1.974(3) . ?
Mo1 C29 1.971(3) . ?
P1 C1 1.838(3) . ?
P1 C15 1.851(3) . ?
P1 C18 1.870(3) . ?
P2 C7 1.840(3) . ?
P2 C21 1.862(3) . ?
P2 C24 1.871(3) . ?
O27 C27 1.159(4) . ?
O28 C28 1.160(4) . ?
O29 C29 1.164(4) . ?
C1 C2 1.408(5) . ?
C1 C6 1.396(5) . ?
C2 C3 1.398(5) . ?
C2 C13 1.441(4) . ?
C3 C4 1.391(5) . ?
C4 C5 1.385(6) . ?
C5 C6 1.394(5) . ?
C7 C8 1.408(4) . ?
C7 C12 1.401(4) . ?
C8 C9 1.400(4) . ?
C8 C14 1.443(4) . ?
C9 C10 1.382(5) . ?
C10 C11 1.389(5) . ?
C11 C12 1.388(5) . ?
C13 C14 1.231(5) . ?
C15 C16 1.536(5) . ?
C15 C17 1.528(5) . ?
C18 C19 1.529(5) . ?
C18 C20 1.532(4) . ?
C21 C22 1.533(5) . ?
C21 C23 1.528(5) . ?
C24 C25 1.535(4) . ?
C24 C26 1.532(5) . ?
Mo51 P51 2.5393(8) . ?
Mo51 P52 2.6011(8) . ?
Mo51 C63 2.380(3) . ?
Mo51 C64 2.402(3) . ?
Mo51 C76 1.982(4) . ?
Mo51 C77 1.963(3) . ?
Mo51 C78 1.994(4) . ?
P51 C51 1.834(3) . ?
P51 C65 1.858(3) . ?
P51 C68 1.875(3) . ?
P52 C57 1.835(3) . ?
P52 C71 1.854(3) . ?
P52 C73 1.873(3) . ?
O76 C76 1.153(4) . ?
O77 C77 1.158(4) . ?
O78 C78 1.150(4) . ?
C42 C71 1.536(5) . ?
C51 C52 1.400(4) . ?
C51 C56 1.405(4) . ?
C52 C53 1.404(4) . ?
C52 C63 1.451(4) . ?
C53 C54 1.381(5) . ?
C54 C55 1.393(5) . ?
C55 C56 1.387(5) . ?
C57 C58 1.413(4) . ?
C57 C62 1.395(4) . ?
C58 C59 1.394(4) . ?
C58 C64 1.444(4) . ?
C59 C60 1.392(5) . ?
C60 C61 1.389(5) . ?
C61 C62 1.382(5) . ?
C63 C64 1.238(4) . ?
C65 C66 1.525(5) . ?
C65 C67 1.519(4) . ?
C68 C69 1.537(5) . ?
C68 C70 1.528(5) . ?
C71 C72 1.528(5) . ?
C73 C74 1.528(5) . ?
C73 C75 1.529(4) . ?
O81 C82 1.409(5) . ?
O81 C85 1.410(5) . ?
C82 C83 1.496(6) . ?
C83 C84 1.472(6) . ?
C84 C85 1.480(6) . ?
O91 C92 1.350(7) . ?
O91 C95 1.472(9) . ?
C92 C93 1.488(8) . ?
C93 C94 1.474(9) . ?
C94 C95 1.382(9) . ?
O101 C102 1.347(9) . ?
O101 C105 1.392(9) . ?
C102 C103 1.397(11) . ?
C103 C104 1.408(10) . ?
C104 C105 1.427(9) . ?
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
Mo1 P1 C1 C2 -28.9(2) . . . . ?
Mo1 P1 C1 C6 158.4(3) . . . . ?
Mo1 P1 C15 C16 78.0(3) . . . . ?
Mo1 P1 C15 C17 -45.6(3) . . . . ?
Mo1 P1 C18 C19 58.0(3) . . . . ?
Mo1 P1 C18 C20 -177.14(19) . . . . ?
Mo1 P2 C7 C8 10.7(2) . . . . ?
Mo1 P2 C7 C12 -166.1(2) . . . . ?
Mo1 P2 C21 C22 55.8(3) . . . . ?
Mo1 P2 C21 C23 -69.7(3) . . . . ?
Mo1 P2 C24 C25 179.3(2) . . . . ?
Mo1 P2 C24 C26 51.6(3) . . . . ?
Mo1 C13 C14 C8 -157.3(9) . . . . ?
P1 C1 C2 C3 -173.0(2) . . . . ?
P1 C1 C2 C13 3.8(4) . . . . ?
P1 C1 C6 C5 172.5(3) . . . . ?
P2 C7 C8 C9 -176.5(2) . . . . ?
P2 C7 C8 C14 4.6(4) . . . . ?
P2 C7 C12 C11 176.0(2) . . . . ?
C1 P1 C15 C16 -167.7(2) . . . . ?
C1 P1 C15 C17 68.7(3) . . . . ?
C1 P1 C18 C19 -55.4(3) . . . . ?
C1 P1 C18 C20 69.5(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C13 Mo1 28.6(4) . . . . ?
C1 C2 C13 C14 -106.5(11) . . . . ?
C2 C1 C6 C5 0.0(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C2 C13 C14 Mo1 140.3(11) . . . . ?
C2 C13 C14 C8 -17.1(18) . . . . ?
C3 C2 C13 Mo1 -154.6(2) . . . . ?
C3 C2 C13 C14 70.3(11) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C6 C1 C2 C3 0.3(5) . . . . ?
C6 C1 C2 C13 177.2(3) . . . . ?
C7 P2 C21 C22 -59.0(3) . . . . ?
C7 P2 C21 C23 175.5(2) . . . . ?
C7 P2 C24 C25 -63.6(3) . . . . ?
C7 P2 C24 C26 168.8(2) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C7 C8 C14 Mo1 -21.0(4) . . . . ?
C7 C8 C14 C13 132.7(9) . . . . ?
C8 C7 C12 C11 -0.7(5) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C9 C8 C14 Mo1 160.1(2) . . . . ?
C9 C8 C14 C13 -46.2(10) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 C7 0.1(5) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
C12 C7 C8 C14 -178.4(3) . . . . ?
C13 C2 C3 C4 -176.9(3) . . . . ?
C14 C8 C9 C10 179.2(3) . . . . ?
C15 P1 C1 C2 -154.1(2) . . . . ?
C15 P1 C1 C6 33.2(3) . . . . ?
C15 P1 C18 C19 -163.9(2) . . . . ?
C15 P1 C18 C20 -39.0(3) . . . . ?
C18 P1 C1 C2 99.5(2) . . . . ?
C18 P1 C1 C6 -73.3(3) . . . . ?
C18 P1 C15 C16 -62.4(3) . . . . ?
C18 P1 C15 C17 173.9(3) . . . . ?
C21 P2 C7 C8 137.0(2) . . . . ?
C21 P2 C7 C12 -39.8(3) . . . . ?
C21 P2 C24 C25 41.2(3) . . . . ?
C21 P2 C24 C26 -86.5(2) . . . . ?
C24 P2 C7 C8 -115.4(2) . . . . ?
C24 P2 C7 C12 67.9(3) . . . . ?
C24 P2 C21 C22 -167.4(2) . . . . ?
C24 P2 C21 C23 67.1(3) . . . . ?
Mo51 P51 C51 C52 -9.1(2) . . . . ?
Mo51 P51 C51 C56 171.2(2) . . . . ?
Mo51 P51 C65 C66 57.2(3) . . . . ?
Mo51 P51 C65 C67 -67.1(3) . . . . ?
Mo51 P51 C68 C69 -43.7(3) . . . . ?
Mo51 P51 C68 C70 -170.7(2) . . . . ?
Mo51 P52 C57 C58 29.1(2) . . . . ?
Mo51 P52 C57 C62 -148.6(3) . . . . ?
Mo51 P52 C71 C42 -77.7(2) . . . . ?
Mo51 P52 C71 C72 45.7(3) . . . . ?
Mo51 P52 C73 C74 -49.9(3) . . . . ?
Mo51 P52 C73 C75 -174.9(2) . . . . ?
Mo51 C63 C64 C58 -128.6(12) . . . . ?
P51 C51 C52 C53 -177.3(2) . . . . ?
P51 C51 C52 C63 0.6(4) . . . . ?
P51 C51 C56 C55 177.8(2) . . . . ?
P52 C57 C58 C59 -176.8(3) . . . . ?
P52 C57 C58 C64 2.9(4) . . . . ?
P52 C57 C62 C61 175.5(3) . . . . ?
C51 P51 C65 C66 175.1(3) . . . . ?
C51 P51 C65 C67 50.7(3) . . . . ?
C51 P51 C68 C69 -161.5(2) . . . . ?
C51 P51 C68 C70 71.5(3) . . . . ?
C51 C52 C53 C54 -0.9(5) . . . . ?
C51 C52 C63 Mo51 10.0(4) . . . . ?
C51 C52 C63 C64 -145.8(8) . . . . ?
C52 C51 C56 C55 -2.0(5) . . . . ?
C52 C53 C54 C55 -1.2(5) . . . . ?
C52 C63 C64 Mo51 159.3(9) . . . . ?
C52 C63 C64 C58 30.8(18) . . . . ?
C53 C52 C63 Mo51 -172.1(2) . . . . ?
C53 C52 C63 C64 32.1(10) . . . . ?
C53 C54 C55 C56 1.8(5) . . . . ?
C54 C55 C56 C51 -0.1(5) . . . . ?
C56 C51 C52 C53 2.5(4) . . . . ?
C56 C51 C52 C63 -179.6(3) . . . . ?
C57 P52 C71 C42 172.0(2) . . . . ?
C57 P52 C71 C72 -64.6(3) . . . . ?
C57 P52 C73 C74 62.3(3) . . . . ?
C57 P52 C73 C75 -62.8(3) . . . . ?
C57 C58 C59 C60 0.6(5) . . . . ?
C57 C58 C64 Mo51 -40.1(3) . . . . ?
C57 C58 C64 C63 83.6(12) . . . . ?
C58 C57 C62 C61 -2.2(5) . . . . ?
C58 C59 C60 C61 -1.4(5) . . . . ?
C59 C58 C64 Mo51 139.6(3) . . . . ?
C59 C58 C64 C63 -96.7(12) . . . . ?
C59 C60 C61 C62 0.4(6) . . . . ?
C60 C61 C62 C57 1.4(5) . . . . ?
C62 C57 C58 C59 1.2(5) . . . . ?
C62 C57 C58 C64 -179.2(3) . . . . ?
C63 C52 C53 C54 -178.8(3) . . . . ?
C64 C58 C59 C60 -179.0(3) . . . . ?
C65 P51 C51 C52 -136.0(2) . . . . ?
C65 P51 C51 C56 44.2(3) . . . . ?
C65 P51 C68 C69 92.6(3) . . . . ?
C65 P51 C68 C70 -34.4(3) . . . . ?
C68 P51 C51 C52 116.0(2) . . . . ?
C68 P51 C51 C56 -63.8(3) . . . . ?
C68 P51 C65 C66 -77.7(3) . . . . ?
C68 P51 C65 C67 157.9(2) . . . . ?
C71 P52 C57 C58 152.8(2) . . . . ?
C71 P52 C57 C62 -25.0(3) . . . . ?
C71 P52 C73 C74 170.1(2) . . . . ?
C71 P52 C73 C75 45.1(3) . . . . ?
C73 P52 C57 C58 -101.0(3) . . . . ?
C73 P52 C57 C62 81.3(3) . . . . ?
C73 P52 C71 C42 65.6(3) . . . . ?
C73 P52 C71 C72 -171.0(2) . . . . ?
O81 C82 C83 C84 -24.5(5) . . . . ?
C82 O81 C85 C84 6.5(7) . . . . ?
C82 C83 C84 C85 27.7(6) . . . . ?
C83 C84 C85 O81 -21.8(7) . . . . ?
C85 O81 C82 C83 11.3(6) . . . . ?
O91 C92 C93 C94 39.0(9) . . . . ?
C92 O91 C95 C94 11.3(12) . . . . ?
C92 C93 C94 C95 -30.1(11) . . . . ?
C93 C94 C95 O91 13.0(13) . . . . ?
C95 O91 C92 C93 -30.4(9) . . . . ?
O101 C102 C103 C104 -21.7(16) . . . . ?
C102 O101 C105 C104 -20.8(12) . . . . ?
C102 C103 C104 C105 8.5(16) . . . . ?
C103 C104 C105 O101 7.1(14) . . . . ?
C105 O101 C102 C103 26.4(13) . . . . ?
