#------------------------------------------------------------------------------
#$Date: 2019-11-26 04:55:31 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/27/4132730.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_4132730
loop_
_publ_author_name
'Buss, Joshua A.'
'VanderVelde, David G.'
'Agapie, Theodor'
_publ_section_title
;
 Lewis Acid Enhancement of Proton Induced CO₂ Cleavage: Bond
 Weakening and Ligand Residence Time Effects.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10121
_journal_page_last               10125
_journal_paper_doi               10.1021/jacs.8b05874
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C31 H40 Mo O2 P2, 2(C3 H3)'
_chemical_formula_sum            'C37 H46 Mo O2 P2'
_chemical_formula_weight         680.62
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155),
SHELXL-2014,
and manual edit
;
_cell_angle_alpha                93.575(10)
_cell_angle_beta                 98.963(9)
_cell_angle_gamma                103.528(10)
_cell_formula_units_Z            2
_cell_length_a                   8.773(3)
_cell_length_b                   11.504(3)
_cell_length_c                   16.681(5)
_cell_measurement_reflns_used    4285
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      2.43
_cell_volume                     1608.2(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'DIAMOND 3 (Crystal Impact, 1999)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT-2014/4 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD Area Detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_av_unetI/netI     0.1491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.726
_diffrn_reflns_theta_min         1.830
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.8570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1093 before and 0.0977 after correction.
The Ratio of minimum to maximum transmission is 0.8676.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7362
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0719
_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)+(0.0879P)²+1.0535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4591
_reflns_number_total             7362
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b05874_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1608.3(8)
_cod_database_code               4132730
_shelxl_version_number           2014-7
_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   0.984
_shelx_estimated_absorpt_t_min   0.943
_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. Rigid bond restraints
 O1A, C31A, O2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O1A \\sim C31A \\sim O2B: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Same fragment restrains
{C31B, O1B, O1A} sigma for 1-2: 0.01, 1-3: 0.04
as
{O2A, C31A, O2B}
5. Others
 Sof(C31B)=Sof(O1B)=Sof(O2B)=1-FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(C31A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20), C25(H25), C26(H26)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
;
_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
Mo1 Mo 0.72468(6) 0.51118(4) 0.73888(3) 0.01752(17) Uani 1 1 d . . . . .
P1 P 0.51992(17) 0.31846(13) 0.67639(9) 0.0192(3) Uani 1 1 d . . . . .
P2 P 0.69289(17) 0.65263(13) 0.85548(9) 0.0195(3) Uani 1 1 d . . . . .
C1 C 0.7697(7) 0.4807(5) 0.6096(3) 0.0220(13) Uani 1 1 d . . . . .
C2 C 0.6730(6) 0.5630(5) 0.6128(3) 0.0212(13) Uani 1 1 d . . . . .
H2 H 0.5726 0.5466 0.5776 0.025 Uiso 1 1 calc R . . . .
C3 C 0.7232(6) 0.6697(5) 0.6677(3) 0.0182(12) Uani 1 1 d . . . . .
H3 H 0.6568 0.7240 0.6687 0.022 Uiso 1 1 calc R . . . .
C4 C 0.8756(6) 0.6957(5) 0.7223(3) 0.0196(12) Uani 1 1 d . . . . .
C5 C 0.9667(6) 0.6111(5) 0.7202(3) 0.0199(12) Uani 1 1 d . . . . .
H5 H 1.0652 0.6253 0.7567 0.024 Uiso 1 1 calc R . . . .
C6 C 0.9167(6) 0.5046(5) 0.6652(3) 0.0226(13) Uani 1 1 d . . . . .
H6 H 0.9816 0.4490 0.6655 0.027 Uiso 1 1 calc R . . . .
C7 C 0.7011(6) 0.3680(5) 0.5555(3) 0.0193(12) Uani 1 1 d . . . . .
C8 C 0.5648(7) 0.2893(5) 0.5742(3) 0.0225(13) Uani 1 1 d . . . . .
C9 C 0.4812(7) 0.1911(5) 0.5173(4) 0.0265(14) Uani 1 1 d . . . . .
H9 H 0.3865 0.1393 0.5277 0.032 Uiso 1 1 calc R . . . .
C10 C 0.5374(7) 0.1701(5) 0.4463(4) 0.0266(14) Uani 1 1 d . . . . .
H10 H 0.4806 0.1035 0.4082 0.032 Uiso 1 1 calc R . . . .
C11 C 0.6753(7) 0.2445(5) 0.4295(4) 0.0265(14) Uani 1 1 d . . . . .
H11 H 0.7141 0.2274 0.3812 0.032 Uiso 1 1 calc R . . . .
C12 C 0.7563(7) 0.3441(5) 0.4839(3) 0.0226(13) Uani 1 1 d . . . . .
H12 H 0.8496 0.3961 0.4722 0.027 Uiso 1 1 calc R . . . .
C13 C 0.9067(6) 0.8038(5) 0.7808(3) 0.0176(12) Uani 1 1 d . . . . .
C14 C 0.8117(6) 0.8007(5) 0.8405(4) 0.0212(13) Uani 1 1 d . . . . .
C15 C 0.8181(6) 0.9077(5) 0.8876(3) 0.0212(13) Uani 1 1 d . . . . .
H15 H 0.7494 0.9077 0.9264 0.025 Uiso 1 1 calc R . . . .
C16 C 0.9247(7) 1.0134(5) 0.8776(4) 0.0272(14) Uani 1 1 d . . . . .
H16 H 0.9294 1.0857 0.9097 0.033 Uiso 1 1 calc R . . . .
C17 C 1.0243(7) 1.0137(5) 0.8208(4) 0.0282(14) Uani 1 1 d . . . . .
H17 H 1.0989 1.0860 0.8152 0.034 Uiso 1 1 calc R . . . .
C18 C 1.0161(6) 0.9097(5) 0.7721(4) 0.0228(13) Uani 1 1 d . . . . .
H18 H 1.0845 0.9105 0.7332 0.027 Uiso 1 1 calc R . . . .
C19 C 0.3011(6) 0.2994(5) 0.6539(4) 0.0215(13) Uani 1 1 d . . . . .
H19 H 0.2519 0.2168 0.6257 0.026 Uiso 1 1 calc R . . . .
C20 C 0.5410(7) 0.1794(5) 0.7237(4) 0.0261(14) Uani 1 1 d . . . . .
H20 H 0.5498 0.1990 0.7838 0.031 Uiso 1 1 calc R . . . .
C21 C 0.2350(7) 0.3094(5) 0.7327(4) 0.0258(14) Uani 1 1 d . . . . .
H21A H 0.2841 0.2644 0.7729 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.1194 0.2762 0.7215 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.2590 0.3941 0.7543 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.2575(7) 0.3884(5) 0.5976(4) 0.0270(14) Uani 1 1 d . . . . .
H22A H 0.3099 0.4703 0.6226 0.040 Uiso 1 1 calc GR . . . .
H22B H 0.1417 0.3780 0.5881 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.2924 0.3750 0.5455 0.040 Uiso 1 1 calc GR . . . .
C23 C 0.4034(7) 0.0679(5) 0.6995(4) 0.0262(14) Uani 1 1 d . . . . .
H23A H 0.3054 0.0856 0.7123 0.039 Uiso 1 1 calc GR . . . .
H23B H 0.4267 0.0020 0.7298 0.039 Uiso 1 1 calc GR . . . .
H23C H 0.3897 0.0445 0.6408 0.039 Uiso 1 1 calc GR . . . .
C24 C 0.6976(7) 0.1508(6) 0.7118(4) 0.0302(15) Uani 1 1 d . . . . .
H24A H 0.6893 0.1189 0.6550 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.7203 0.0908 0.7481 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.7839 0.2242 0.7247 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.5039(6) 0.6865(5) 0.8715(3) 0.0214(13) Uani 1 1 d . . . . .
H25 H 0.5301 0.7565 0.9142 0.026 Uiso 1 1 calc R . . . .
C26 C 0.7912(6) 0.6295(5) 0.9582(3) 0.0222(13) Uani 1 1 d . . . . .
H26 H 0.7482 0.5435 0.9666 0.027 Uiso 1 1 calc R . . . .
C27 C 0.3936(7) 0.5812(6) 0.9026(4) 0.0305(15) Uani 1 1 d . . . . .
H27A H 0.3759 0.5086 0.8650 0.046 Uiso 1 1 calc GR . . . .
H27B H 0.2914 0.6004 0.9058 0.046 Uiso 1 1 calc GR . . . .
H27C H 0.4432 0.5676 0.9569 0.046 Uiso 1 1 calc GR . . . .
C28 C 0.4219(7) 0.7241(6) 0.7932(4) 0.0279(14) Uani 1 1 d . . . . .
H28A H 0.4954 0.7912 0.7750 0.042 Uiso 1 1 calc GR . . . .
H28B H 0.3269 0.7492 0.8035 0.042 Uiso 1 1 calc GR . . . .
H28C H 0.3910 0.6560 0.7507 0.042 Uiso 1 1 calc GR . . . .
C29 C 0.7652(7) 0.7059(5) 1.0306(4) 0.0289(14) Uani 1 1 d . . . . .
H29A H 0.8075 0.7912 1.0250 0.043 Uiso 1 1 calc GR . . . .
H29B H 0.8205 0.6851 1.0813 0.043 Uiso 1 1 calc GR . . . .
H29C H 0.6510 0.6905 1.0320 0.043 Uiso 1 1 calc GR . . . .
C30 C 0.9703(7) 0.6477(5) 0.9594(4) 0.0269(14) Uani 1 1 d . . . . .
H30A H 0.9873 0.5970 0.9139 0.040 Uiso 1 1 calc GR . . . .
H30B H 1.0202 0.6256 1.0110 0.040 Uiso 1 1 calc GR . . . .
H30C H 1.0179 0.7323 0.9541 0.040 Uiso 1 1 calc GR . . . .
C31B C 0.874(2) 0.4231(16) 0.8134(11) 0.028(5) Uiso 0.418(10) 1 d D . P A 2
O1B O 0.7529(18) 0.4011(16) 0.8408(11) 0.024(4) Uiso 0.418(10) 1 d D . P A 2
O1A O 0.8140(12) 0.3991(8) 0.8356(5) 0.025(2) Uani 0.582(10) 1 d D U P A 1
O2A O 0.5785(9) 0.3617(6) 0.8820(4) 0.036(2) Uani 0.582(10) 1 d D . P A 1
C31A C 0.6744(16) 0.4044(10) 0.8399(7) 0.028(3) Uani 0.582(10) 1 d D U P A 1
O2B O 1.0064(13) 0.4055(10) 0.8257(7) 0.041(4) Uiso 0.418(10) 1 d D U P A 2
C32 C 0.4366(8) 0.0472(6) 0.9325(4) 0.0349(16) Uani 1 1 d . . . . .
H32 H 0.3920 0.0796 0.8860 0.042 Uiso 1 1 calc R . . . .
C33 C 0.5851(8) 0.1058(6) 0.9757(4) 0.0346(16) Uani 1 1 d . . . . .
H33 H 0.6432 0.1778 0.9588 0.042 Uiso 1 1 calc R . . . .
C34 C 0.6482(8) 0.0590(6) 1.0435(4) 0.0330(15) Uani 1 1 d . . . . .
H34 H 0.7498 0.0993 1.0740 0.040 Uiso 1 1 calc R . . . .
C35 C 0.9242(7) 0.9838(6) 0.5675(4) 0.0326(15) Uani 1 1 d . . . . .
H35 H 0.8726 0.9726 0.6135 0.039 Uiso 1 1 calc R . . . .
C36 C 0.9866(7) 0.8947(6) 0.5358(4) 0.0322(15) Uani 1 1 d . . . . .
H36 H 0.9775 0.8217 0.5604 0.039 Uiso 1 1 calc R . . . .
C37 C 1.0617(7) 0.9104(6) 0.4691(4) 0.0300(15) Uani 1 1 d . . . . .
H37 H 1.1040 0.8483 0.4482 0.036 Uiso 1 1 calc R . . . .
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'
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
P1 Mo1 P2 124.96(5) . .
C1 Mo1 P1 74.85(14) . .
C1 Mo1 P2 149.70(15) . .
C1 Mo1 C4 78.6(2) . .
C1 Mo1 O1A 118.9(3) . .
C2 Mo1 P1 82.04(14) . .
C2 Mo1 P2 117.18(16) . .
C2 Mo1 C1 36.6(2) . .
C2 Mo1 C3 37.1(2) . .
C2 Mo1 C4 67.0(2) . .
C2 Mo1 C5 78.0(2) . .
C2 Mo1 C6 66.0(2) . .
C2 Mo1 O1A 155.2(3) . .
C3 Mo1 P1 114.91(15) . .
C3 Mo1 P2 83.58(15) . .
C3 Mo1 C1 66.4(2) . .
C3 Mo1 C4 37.43(19) . .
C3 Mo1 C5 65.94(19) . .
C3 Mo1 C6 78.3(2) . .
C3 Mo1 O1A 158.1(3) . .
C4 Mo1 P1 148.92(15) . .
C4 Mo1 P2 74.66(14) . .
C4 Mo1 O1A 120.8(3) . .
C5 Mo1 P1 136.73(15) . .
C5 Mo1 P2 98.31(15) . .
C5 Mo1 C1 66.2(2) . .
C5 Mo1 C4 36.0(2) . .
C5 Mo1 C6 36.9(2) . .
C5 Mo1 O1A 95.9(3) . .
C6 Mo1 P1 99.85(15) . .
C6 Mo1 P2 135.16(15) . .
C6 Mo1 C1 36.7(2) . .
C6 Mo1 C4 66.0(2) . .
C6 Mo1 O1A 94.6(3) . .
C31B Mo1 P1 95.1(5) . .
C31B Mo1 P2 95.4(5) . .
C31B Mo1 C1 106.1(5) . .
C31B Mo1 C2 142.2(5) . .
C31B Mo1 C3 144.1(5) . .
C31B Mo1 C4 107.6(5) . .
C31B Mo1 C5 78.8(5) . .
C31B Mo1 C6 77.6(5) . .
C31B Mo1 O1B 32.1(4) . .
O1B Mo1 P1 81.2(5) . .
O1B Mo1 P2 79.9(5) . .
O1B Mo1 C1 128.9(5) . .
O1B Mo1 C2 161.1(5) . .
O1B Mo1 C3 161.8(5) . .
O1B Mo1 C4 128.8(5) . .
O1B Mo1 C5 108.8(4) . .
O1B Mo1 C6 108.4(4) . .
O1A Mo1 P1 86.5(2) . .
O1A Mo1 P2 87.4(2) . .
C31A Mo1 P1 73.7(3) . .
C31A Mo1 P2 72.5(3) . .
C31A Mo1 C1 137.8(4) . .
C31A Mo1 C2 154.4(4) . .
C31A Mo1 C3 154.3(4) . .
C31A Mo1 C4 137.3(3) . .
C31A Mo1 C5 125.8(4) . .
C31A Mo1 C6 125.6(4) . .
C31A Mo1 O1A 32.5(4) . .
C8 P1 Mo1 104.92(19) . .
C8 P1 C19 101.7(3) . .
C8 P1 C20 102.3(3) . .
C19 P1 Mo1 125.65(19) . .
C19 P1 C20 103.2(3) . .
C20 P1 Mo1 115.88(19) . .
C14 P2 Mo1 104.93(19) . .
C14 P2 C25 101.9(3) . .
C14 P2 C26 101.7(3) . .
C25 P2 Mo1 125.27(19) . .
C25 P2 C26 105.0(3) . .
C26 P2 Mo1 114.80(19) . .
C2 C1 Mo1 70.0(3) . .
C2 C1 C6 118.4(5) . .
C2 C1 C7 116.9(5) . .
C6 C1 Mo1 70.6(3) . .
C6 C1 C7 124.2(5) . .
C7 C1 Mo1 124.3(4) . .
Mo1 C2 H2 127.6 . .
C1 C2 Mo1 73.4(3) . .
C1 C2 H2 119.4 . .
C1 C2 C3 121.2(5) . .
C3 C2 Mo1 71.8(3) . .
C3 C2 H2 119.4 . .
Mo1 C3 H3 128.2 . .
C2 C3 Mo1 71.1(3) . .
C2 C3 H3 119.9 . .
C2 C3 C4 120.2(5) . .
C4 C3 Mo1 72.9(3) . .
C4 C3 H3 119.9 . .
C3 C4 Mo1 69.6(3) . .
C3 C4 C13 114.5(5) . .
C5 C4 Mo1 70.5(3) . .
C5 C4 C3 117.7(5) . .
C5 C4 C13 127.5(5) . .
C13 C4 Mo1 124.6(4) . .
Mo1 C5 H5 128.2 . .
C4 C5 Mo1 73.5(3) . .
C4 C5 H5 118.9 . .
C4 C5 C6 122.1(5) . .
C6 C5 Mo1 71.6(3) . .
C6 C5 H5 118.9 . .
Mo1 C6 H6 128.3 . .
C1 C6 Mo1 72.7(3) . .
C1 C6 H6 119.8 . .
C5 C6 Mo1 71.5(3) . .
C5 C6 C1 120.4(5) . .
C5 C6 H6 119.8 . .
C8 C7 C1 117.4(5) . .
C12 C7 C1 122.2(5) . .
C12 C7 C8 120.1(5) . .
C7 C8 P1 116.0(4) . .
C9 C8 P1 124.9(4) . .
C9 C8 C7 118.9(5) . .
C8 C9 H9 120.1 . .
C10 C9 C8 119.8(6) . .
C10 C9 H9 120.1 . .
C9 C10 H10 119.4 . .
C9 C10 C11 121.3(6) . .
C11 C10 H10 119.4 . .
C10 C11 H11 120.2 . .
C10 C11 C12 119.6(5) . .
C12 C11 H11 120.2 . .
C7 C12 H12 119.9 . .
C11 C12 C7 120.3(5) . .
C11 C12 H12 119.9 . .
C14 C13 C4 117.7(5) . .
C14 C13 C18 120.5(5) . .
C18 C13 C4 121.5(5) . .
C13 C14 P2 116.5(4) . .
C13 C14 C15 119.2(5) . .
C15 C14 P2 124.3(4) . .
C14 C15 H15 120.0 . .
C16 C15 C14 120.0(5) . .
C16 C15 H15 120.0 . .
C15 C16 H16 119.9 . .
C17 C16 C15 120.1(6) . .
C17 C16 H16 119.9 . .
C16 C17 H17 119.7 . .
C16 C17 C18 120.6(5) . .
C18 C17 H17 119.7 . .
C13 C18 H18 120.3 . .
C17 C18 C13 119.5(5) . .
C17 C18 H18 120.3 . .
P1 C19 H19 107.9 . .
C21 C19 P1 110.7(4) . .
C21 C19 H19 107.9 . .
C22 C19 P1 111.2(4) . .
C22 C19 H19 107.9 . .
C22 C19 C21 111.1(5) . .
P1 C20 H20 106.1 . .
C23 C20 P1 117.1(4) . .
C23 C20 H20 106.1 . .
C23 C20 C24 110.4(5) . .
C24 C20 P1 110.3(4) . .
C24 C20 H20 106.1 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
P2 C25 H25 107.6 . .
C27 C25 P2 112.2(4) . .
C27 C25 H25 107.6 . .
C28 C25 P2 109.9(4) . .
C28 C25 H25 107.6 . .
C28 C25 C27 111.6(5) . .
P2 C26 H26 107.0 . .
C29 C26 P2 116.7(4) . .
C29 C26 H26 107.0 . .
C29 C26 C30 109.3(5) . .
C30 C26 P2 109.3(4) . .
C30 C26 H26 107.0 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26 C30 H30A 109.5 . .
C26 C30 H30B 109.5 . .
C26 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O1B C31B Mo1 76.9(12) . .
O1B C31B O2B 140(2) . .
O2B C31B Mo1 143.5(15) . .
C31B O1B Mo1 71.0(12) . .
C31A O1A Mo1 69.5(6) . .
O1A C31A Mo1 78.1(5) . .
O2A C31A Mo1 147.5(11) . .
O2A C31A O1A 134.4(13) . .
C33 C32 H32 119.7 . .
C33 C32 C34 120.5(6) . 2_657
C34 C32 H32 119.7 2_657 .
C32 C33 H33 120.3 . .
C34 C33 C32 119.4(6) . .
C34 C33 H33 120.3 . .
C32 C34 H34 120.0 2_657 .
C33 C34 C32 120.1(6) . 2_657
C33 C34 H34 120.0 . .
C36 C35 H35 120.6 . .
C37 C35 H35 120.6 2_776 .
C37 C35 C36 118.7(6) 2_776 .
C35 C36 H36 119.5 . .
C37 C36 C35 121.0(6) . .
C37 C36 H36 119.5 . .
C35 C37 H37 119.9 2_776 .
C36 C37 C35 120.3(6) . 2_776
C36 C37 H37 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 P1 2.5483(16) .
Mo1 P2 2.5486(16) .
Mo1 C1 2.273(6) .
Mo1 C2 2.229(6) .
Mo1 C3 2.238(5) .
Mo1 C4 2.283(5) .
Mo1 C5 2.244(5) .
Mo1 C6 2.247(5) .
Mo1 C31B 2.136(18) .
Mo1 O1B 2.201(18) .
Mo1 O1A 2.285(9) .
Mo1 C31A 2.186(11) .
P1 C8 1.836(6) .
P1 C19 1.855(6) .
P1 C20 1.862(6) .
P2 C14 1.832(6) .
P2 C25 1.844(6) .
P2 C26 1.859(6) .
C1 C2 1.416(8) .
C1 C6 1.424(8) .
C1 C7 1.474(8) .
C2 H2 0.9500 .
C2 C3 1.422(8) .
C3 H3 0.9500 .
C3 C4 1.451(8) .
C4 C5 1.399(8) .
C4 C13 1.476(8) .
C5 H5 0.9500 .
C5 C6 1.421(8) .
C6 H6 0.9500 .
C7 C8 1.411(8) .
C7 C12 1.392(8) .
C8 C9 1.406(8) .
C9 H9 0.9500 .
C9 C10 1.381(8) .
C10 H10 0.9500 .
C10 C11 1.387(8) .
C11 H11 0.9500 .
C11 C12 1.389(8) .
C12 H12 0.9500 .
C13 C14 1.392(7) .
C13 C18 1.395(7) .
C14 C15 1.402(8) .
C15 H15 0.9500 .
C15 C16 1.387(8) .
C16 H16 0.9500 .
C16 C17 1.384(8) .
C17 H17 0.9500 .
C17 C18 1.384(8) .
C18 H18 0.9500 .
C19 H19 1.0000 .
C19 C21 1.525(7) .
C19 C22 1.507(8) .
C20 H20 1.0000 .
C20 C23 1.524(8) .
C20 C24 1.525(8) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
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 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25 1.0000 .
C25 C27 1.536(8) .
C25 C28 1.529(8) .
C26 H26 1.0000 .
C26 C29 1.526(8) .
C26 C30 1.533(8) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31B O1B 1.202(13) .
C31B O2B 1.211(19) .
O1A C31A 1.254(15) .
O2A C31A 1.215(12) .
C32 H32 0.9500 .
C32 C33 1.381(9) .
C32 C34 1.391(9) 2_657
C33 H33 0.9500 .
C33 C34 1.378(9) .
C34 C32 1.391(9) 2_657
C34 H34 0.9500 .
C35 H35 0.9500 .
C35 C36 1.384(9) .
C35 C37 1.384(9) 2_776
C36 H36 0.9500 .
C36 C37 1.380(9) .
C37 C35 1.384(9) 2_776
C37 H37 0.9500 .
