#------------------------------------------------------------------------------
#$Date: 2019-11-03 10:20:55 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/79/4127991.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_4127991
loop_
_publ_author_name
'Buss, Joshua A.'
'Bailey, Gwendolyn A.'
'Oppenheim, Julius'
'VanderVelde, David G.'
'Goddard, 3rd, William A'
'Agapie, Theodor'
_publ_section_title
;
 CO Coupling Chemistry of a Terminal Mo Carbide: Sequential Addition of
 Proton, Hydride, and CO Releases Ethenone.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15664
_journal_page_last               15674
_journal_paper_doi               10.1021/jacs.9b07743
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         '2(C32 H41 Cl Mo O P2), C5 H12'
_chemical_formula_sum            'C69 H94 Cl2 Mo2 O2 P4'
_chemical_formula_weight         1342.10
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-02-12
_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                90
_cell_angle_beta                 95.462(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1011(8)
_cell_length_b                   13.0037(8)
_cell_length_c                   19.0467(12)
_cell_measurement_reflns_used    9308
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.78
_cell_measurement_theta_min      2.21
_cell_volume                     3230.1(3)
_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      100.15
_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 0.976
_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  0.0489
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            197361
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.783
_diffrn_reflns_theta_min         1.809
_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    0.614
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0633 before and 0.0520 after correction. The Ratio of minimum to maximum transmission is 0.9178. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         16939
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0254P)²+1.7167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13708
_reflns_number_total             16939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b07743_si_002.cif
_cod_data_source_block           4
_cod_database_code               4127991
_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   0.877
_shelx_estimated_absorpt_t_min   0.818
_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. Restrained distances
 C37-C36 \\sim C38-C37 \\sim C38-C38_$1 \\sim C38_$1-C37_$1 \\sim C34-C33 \\sim
C35-C34 \\sim C35-
 C35_$1 \\sim C35_$1-C34_$1 \\sim C34_$1-C33_$1 \\sim C37_$1-C36_$1
 with sigma of 0.02
3. Others
 Sof(C31B)=Sof(H31B)=Sof(Cl1B)=Sof(O1B)=Sof(C32B)=1-FVAR(1)
 Sof(Cl1A)=Sof(O1A)=Sof(C32A)=Sof(C31A)=Sof(H31A)=FVAR(1)
 Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=1-FVAR(2)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(H36D)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=Sof(H37D)=0.5*(1-FVAR(3))
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(H34D)=Sof(H33D)=0.5*FVAR(3)
 Sof(C34)=Sof(C35)=Sof(H35A)=Sof(H35B)=FVAR(2)
4.a Riding coordinates:
 C34(H34A,H34B,H34C,H34D,H33D), C37(H36D,H37A,H37B,H37C,H37D)
4.b Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C25(H25), C28(H28)
4.c Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C38(H38A,H38B)
4.d 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)
4.e Idealised Me refined with riding coordinates:
 C33(H33A,H33B,H33C), C36(H36A,H36B,H36C)
4.f Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
4.g :
 C31B(H31B), C31A(H31A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.50618(2) 0.66679(2) 0.31321(2) 0.01617(2) Uani 1 1 d . . . .
P1 P 0.37232(2) 0.80979(2) 0.31425(2) 0.01795(5) Uani 1 1 d . . . .
P2 P 0.65045(2) 0.53333(2) 0.31701(2) 0.01928(5) Uani 1 1 d . . . .
C1 C 0.46908(9) 0.76423(9) 0.47376(6) 0.02078(19) Uani 1 1 d . . . .
C2 C 0.44668(9) 0.66495(9) 0.44780(6) 0.02007(18) Uani 1 1 d . . . .
H2 H 0.3786 0.6476 0.4301 0.024 Uiso 1 1 calc R . . .
C3 C 0.52451(9) 0.59166(9) 0.44796(6) 0.02052(19) Uani 1 1 d . . . .
H3 H 0.5092 0.5247 0.4300 0.025 Uiso 1 1 calc R . . .
C4 C 0.62542(9) 0.61611(10) 0.47445(6) 0.0217(2) Uani 1 1 d . . . .
C5 C 0.64395(10) 0.71138(10) 0.50645(6) 0.0251(2) Uani 1 1 d . . . .
H5 H 0.7102 0.7266 0.5287 0.030 Uiso 1 1 calc R . . .
C6 C 0.56657(10) 0.78454(10) 0.50627(6) 0.0248(2) Uani 1 1 d . . . .
H6 H 0.5804 0.8491 0.5286 0.030 Uiso 1 1 calc R . . .
C7 C 0.39085(10) 0.84626(9) 0.46439(6) 0.0228(2) Uani 1 1 d . . . .
C8 C 0.33982(10) 0.86896(9) 0.39787(7) 0.0230(2) Uani 1 1 d . . . .
C9 C 0.26794(11) 0.94918(10) 0.39323(8) 0.0296(3) Uani 1 1 d . . . .
H9 H 0.2316 0.9646 0.3489 0.036 Uiso 1 1 calc R . . .
C10 C 0.24872(12) 1.00654(11) 0.45194(9) 0.0350(3) Uani 1 1 d . . . .
H10 H 0.2001 1.0609 0.4474 0.042 Uiso 1 1 calc R . . .
C11 C 0.30032(13) 0.98484(11) 0.51724(8) 0.0349(3) Uani 1 1 d . . . .
H11 H 0.2878 1.0245 0.5574 0.042 Uiso 1 1 calc R . . .
C12 C 0.37008(11) 0.90501(11) 0.52322(7) 0.0297(3) Uani 1 1 d . . . .
H12 H 0.4047 0.8895 0.5681 0.036 Uiso 1 1 calc R . . .
C13 C 0.70968(9) 0.54241(10) 0.46675(7) 0.0237(2) Uani 1 1 d . . . .
C14 C 0.72411(10) 0.49796(10) 0.40137(7) 0.0257(2) Uani 1 1 d . . . .
C15 C 0.80516(12) 0.42795(13) 0.39827(9) 0.0371(3) Uani 1 1 d . . . .
H15 H 0.8151 0.3962 0.3545 0.045 Uiso 1 1 calc R . . .
C16 C 0.87098(13) 0.40396(14) 0.45715(10) 0.0421(4) Uani 1 1 d . . . .
H16 H 0.9257 0.3569 0.4535 0.051 Uiso 1 1 calc R . . .
C17 C 0.85677(12) 0.44892(13) 0.52139(9) 0.0379(3) Uani 1 1 d . . . .
H17 H 0.9018 0.4329 0.5620 0.045 Uiso 1 1 calc R . . .
C18 C 0.77683(11) 0.51718(12) 0.52616(8) 0.0311(3) Uani 1 1 d . . . .
H18 H 0.7672 0.5476 0.5704 0.037 Uiso 1 1 calc R . . .
C19 C 0.40263(9) 0.93030(9) 0.26605(7) 0.0236(2) Uani 1 1 d . . . .
H19 H 0.3363 0.9666 0.2526 0.028 Uiso 1 1 calc R . . .
C20 C 0.45233(12) 0.90862(12) 0.19803(7) 0.0330(3) Uani 1 1 d . . . .
H20A H 0.5190 0.8755 0.2096 0.049 Uiso 1 1 calc GR . . .
H20B H 0.4619 0.9735 0.1733 0.049 Uiso 1 1 calc GR . . .
H20C H 0.4079 0.8630 0.1677 0.049 Uiso 1 1 calc GR . . .
C21 C 0.47166(11) 1.00425(10) 0.31204(8) 0.0300(3) Uani 1 1 d . . . .
H21A H 0.4369 1.0248 0.3532 0.045 Uiso 1 1 calc GR . . .
H21B H 0.4858 1.0654 0.2845 0.045 Uiso 1 1 calc GR . . .
H21C H 0.5363 0.9698 0.3278 0.045 Uiso 1 1 calc GR . . .
C22 C 0.24006(9) 0.77807(9) 0.27469(7) 0.0234(2) Uani 1 1 d . . . .
H22 H 0.2015 0.8444 0.2691 0.028 Uiso 1 1 calc R . . .
C23 C 0.23813(11) 0.72991(11) 0.20136(7) 0.0295(3) Uani 1 1 d . . . .
H23A H 0.2720 0.7761 0.1702 0.044 Uiso 1 1 calc GR . . .
H23B H 0.1669 0.7189 0.1821 0.044 Uiso 1 1 calc GR . . .
H23C H 0.2742 0.6638 0.2047 0.044 Uiso 1 1 calc GR . . .
C24 C 0.18335(10) 0.71012(10) 0.32389(8) 0.0294(3) Uani 1 1 d . . . .
H24A H 0.2189 0.6440 0.3305 0.044 Uiso 1 1 calc GR . . .
H24B H 0.1130 0.6985 0.3030 0.044 Uiso 1 1 calc GR . . .
H24C H 0.1819 0.7444 0.3696 0.044 Uiso 1 1 calc GR . . .
C25 C 0.75976(10) 0.56672(10) 0.26423(8) 0.0289(3) Uani 1 1 d . . . .
H25 H 0.7944 0.5011 0.2529 0.035 Uiso 1 1 calc R . . .
C26 C 0.72481(14) 0.61997(14) 0.19455(9) 0.0414(4) Uani 1 1 d . . . .
H26A H 0.6718 0.5783 0.1682 0.062 Uiso 1 1 calc GR . . .
H26B H 0.7834 0.6279 0.1666 0.062 Uiso 1 1 calc GR . . .
H26C H 0.6968 0.6879 0.2041 0.062 Uiso 1 1 calc GR . . .
C27 C 0.83967(11) 0.63498(12) 0.30563(10) 0.0372(3) Uani 1 1 d . . . .
H27A H 0.8063 0.6970 0.3216 0.056 Uiso 1 1 calc GR . . .
H27B H 0.8927 0.6545 0.2752 0.056 Uiso 1 1 calc GR . . .
H27C H 0.8712 0.5971 0.3466 0.056 Uiso 1 1 calc GR . . .
C28 C 0.61450(10) 0.40157(9) 0.28460(7) 0.0242(2) Uani 1 1 d . . . .
H28 H 0.6798 0.3634 0.2801 0.029 Uiso 1 1 calc R . . .
C29 C 0.55516(11) 0.40298(11) 0.21162(8) 0.0297(3) Uani 1 1 d . . . .
H29A H 0.4937 0.4456 0.2129 0.045 Uiso 1 1 calc GR . . .
H29B H 0.5351 0.3327 0.1978 0.045 Uiso 1 1 calc GR . . .
H29C H 0.5987 0.4316 0.1773 0.045 Uiso 1 1 calc GR . . .
C30 C 0.55590(11) 0.34245(10) 0.33763(8) 0.0301(3) Uani 1 1 d . . . .
H30A H 0.5970 0.3403 0.3834 0.045 Uiso 1 1 calc GR . . .
H30B H 0.5426 0.2722 0.3206 0.045 Uiso 1 1 calc GR . . .
H30C H 0.4906 0.3771 0.3429 0.045 Uiso 1 1 calc GR . . .
Cl1A Cl 0.64147(5) 0.80048(5) 0.34162(3) 0.0201(2) Uani 0.649(5) 1 d . P A 1
O1A O 0.3386(2) 0.4951(2) 0.30857(11) 0.0291(3) Uani 0.649(5) 1 d . P A 1
C31B C 0.5138(4) 0.6852(4) 0.2214(2) 0.0274(9) Uani 0.351(5) 1 d . P A 2
H31B H 0.5179 0.6950 0.1723 0.033 Uiso 0.351(5) 1 calc R P A 2
C32A C 0.4026(2) 0.5610(2) 0.31073(11) 0.0204(3) Uani 0.649(5) 1 d . P A 1
C33 C 0.0647(3) 1.2392(4) 0.5446(2) 0.0319(8) Uani 0.371(3) 1 d D P B 1
H33A H 0.0875 1.2946 0.5148 0.048 Uiso 0.371(3) 1 calc R P B 1
H33B H 0.1241 1.2100 0.5728 0.048 Uiso 0.371(3) 1 calc R P B 1
H33C H 0.0163 1.2669 0.5759 0.048 Uiso 0.371(3) 1 calc R P B 1
C34 C 0.0097(4) 1.1517(3) 0.4960(2) 0.0697(14) Uani 0.742(5) 1 d D P B 1
H34A H 0.0478 1.1501 0.4535 0.084 Uiso 0.371(3) 1 d R P B 1
H34B H -0.0620 1.1713 0.4806 0.084 Uiso 0.371(3) 1 d R P B 1
H34C H -0.0591 1.1681 0.4740 0.105 Uiso 0.371(3) 1 d R P B 1
H34D H 0.0588 1.1549 0.4603 0.105 Uiso 0.371(3) 1 d R P B 1
H33D H 0.0293 1.2016 0.5334 0.105 Uiso 0.371(3) 1 d R P B 1
C35 C 0.0159(2) 1.0419(2) 0.52714(12) 0.0500(8) Uani 0.742(5) 1 d D P B 1
H35A H 0.0872 1.0287 0.5473 0.060 Uiso 0.742(5) 1 calc R P B 1
H35B H -0.0289 1.0379 0.5661 0.060 Uiso 0.742(5) 1 calc R P B 1
Cl1B Cl 0.36789(9) 0.52847(10) 0.30660(5) 0.0216(5) Uani 0.351(5) 1 d . P A 2
O1B O 0.6761(5) 0.8327(4) 0.3391(2) 0.0332(7) Uani 0.351(5) 1 d . P A 2
C31A C 0.4821(2) 0.6542(2) 0.22090(12) 0.0233(4) Uani 0.649(5) 1 d . P A 1
H31A H 0.4691 0.6474 0.1712 0.028 Uiso 0.649(5) 1 calc R P A 1
C32B C 0.6113(4) 0.7694(4) 0.3307(3) 0.0221(7) Uani 0.351(5) 1 d . P A 2
C36 C 0.0628(9) 1.2140(9) 0.5145(8) 0.040(3) Uani 0.129(3) 1 d D P B 2
H36A H 0.0835 1.2363 0.4688 0.061 Uiso 0.129(3) 1 calc R P B 2
H36B H 0.1185 1.1745 0.5396 0.061 Uiso 0.129(3) 1 calc R P B 2
H36C H 0.0477 1.2743 0.5425 0.061 Uiso 0.129(3) 1 calc R P B 2
C37 C -0.0348(5) 1.1453(6) 0.5026(5) 0.0388(19) Uani 0.258(5) 1 d D P B 2
H36D H 0.0349 1.1683 0.5184 0.058 Uiso 0.129(3) 1 d R P B 2
H37A H -0.0867 1.1831 0.4715 0.047 Uiso 0.129(3) 1 d R P B 2
H37B H -0.0657 1.1927 0.4666 0.058 Uiso 0.129(3) 1 d R P B 2
H37C H -0.0642 1.1368 0.5482 0.047 Uiso 0.129(3) 1 d R P B 2
H37D H -0.0763 1.1441 0.5428 0.058 Uiso 0.129(3) 1 d R P B 2
C38 C -0.0245(4) 1.0363(5) 0.4727(3) 0.0371(17) Uani 0.258(5) 1 d D P B 2
H38A H -0.0934 1.0102 0.4554 0.044 Uiso 0.258(5) 1 calc R P B 2
H38B H 0.0174 1.0391 0.4321 0.044 Uiso 0.258(5) 1 calc R P B 2
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'
Cl Cl 0.1484 0.1585 '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
P1 Mo1 P2 175.521(10) .
Cl1A Mo1 P1 88.016(14) .
Cl1A Mo1 P2 87.654(14) .
C31B Mo1 P1 90.72(15) .
C31B Mo1 P2 90.48(15) .
C31B Mo1 Cl1B 98.8(2) .
C31B Mo1 C32B 88.3(3) .
C32A Mo1 P1 92.14(6) .
C32A Mo1 P2 91.89(6) .
C32A Mo1 Cl1A 168.98(6) .
Cl1B Mo1 P1 91.65(2) .
Cl1B Mo1 P2 92.43(2) .
C31A Mo1 P1 90.98(8) .
C31A Mo1 P2 91.55(8) .
C31A Mo1 Cl1A 109.61(10) .
C31A Mo1 C32A 81.41(11) .
C32B Mo1 P1 88.56(12) .
C32B Mo1 P2 87.16(12) .
C32B Mo1 Cl1B 172.88(14) .
C8 P1 Mo1 121.46(4) .
C8 P1 C19 98.63(6) .
C8 P1 C22 99.09(6) .
C19 P1 Mo1 115.21(4) .
C22 P1 Mo1 116.53(4) .
C22 P1 C19 102.60(6) .
C14 P2 Mo1 120.99(4) .
C14 P2 C25 99.26(6) .
C14 P2 C28 98.81(6) .
C25 P2 Mo1 115.25(5) .
C28 P2 Mo1 116.77(4) .
C28 P2 C25 102.51(6) .
C2 C1 C7 120.13(11) .
C6 C1 C2 118.94(12) .
C6 C1 C7 120.89(11) .
C3 C2 C1 119.95(11) .
C2 C3 C4 120.55(11) .
C3 C4 C13 120.19(11) .
C5 C4 C3 118.51(12) .
C5 C4 C13 121.28(11) .
C6 C5 C4 120.75(11) .
C5 C6 C1 120.65(11) .
C8 C7 C1 121.66(10) .
C12 C7 C1 118.76(12) .
C12 C7 C8 119.54(12) .
C7 C8 P1 123.94(9) .
C9 C8 P1 117.53(10) .
C9 C8 C7 118.14(11) .
C10 C9 C8 121.43(14) .
C9 C10 C11 120.21(14) .
C12 C11 C10 119.30(13) .
C11 C12 C7 121.35(14) .
C14 C13 C4 121.34(11) .
C14 C13 C18 119.49(12) .
C18 C13 C4 119.17(12) .
C13 C14 P2 124.41(10) .
C13 C14 C15 118.12(12) .
C15 C14 P2 117.27(11) .
C16 C15 C14 121.83(15) .
C15 C16 C17 119.69(15) .
C18 C17 C16 119.72(13) .
C17 C18 C13 121.15(14) .
C20 C19 P1 112.76(9) .
C20 C19 C21 108.86(11) .
C21 C19 P1 112.59(9) .
C23 C22 P1 113.14(9) .
C23 C22 C24 110.85(11) .
C24 C22 P1 111.47(9) .
C26 C25 P2 112.90(10) .
C26 C25 C27 108.54(13) .
C27 C25 P2 112.16(10) .
C29 C28 P2 112.37(9) .
C29 C28 C30 111.25(11) .
C30 C28 P2 111.66(9) .
O1A C32A Mo1 179.4(2) .
C35 C34 C33 115.6(3) .
C35 C35 C34 113.4(3) 3_576
O1B C32B Mo1 177.8(4) .
C38 C37 C36 118.9(7) .
C38 C38 C37 111.7(7) 3_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 P1 2.5575(3) .
Mo1 P2 2.5619(3) .
Mo1 Cl1A 2.5048(8) .
Mo1 C31B 1.777(5) .
Mo1 C32A 1.930(4) .
Mo1 Cl1B 2.5475(15) .
Mo1 C31A 1.764(2) .
Mo1 C32B 1.924(7) .
P1 C8 1.8545(12) .
P1 C19 1.8777(12) .
P1 C22 1.8685(12) .
P2 C14 1.8520(13) .
P2 C25 1.8773(13) .
P2 C28 1.8663(13) .
C1 C2 1.4035(16) .
C1 C6 1.3907(17) .
C1 C7 1.4782(18) .
C2 C3 1.3954(17) .
C3 C4 1.4059(16) .
C4 C5 1.3918(18) .
C4 C13 1.4797(18) .
C5 C6 1.3900(19) .
C7 C8 1.4064(18) .
C7 C12 1.4041(17) .
C8 C9 1.4026(18) .
C9 C10 1.387(2) .
C10 C11 1.387(2) .
C11 C12 1.381(2) .
C13 C14 1.4018(19) .
C13 C18 1.4046(18) .
C14 C15 1.4042(19) .
C15 C16 1.384(2) .
C16 C17 1.384(3) .
C17 C18 1.382(2) .
C19 C20 1.531(2) .
C19 C21 1.5358(18) .
C22 C23 1.5288(19) .
C22 C24 1.5308(18) .
C25 C26 1.528(2) .
C25 C27 1.532(2) .
C28 C29 1.5269(19) .
C28 C30 1.5323(19) .
O1A C32A 1.197(6) .
C33 C34 1.595(5) .
C34 C35 1.545(4) .
C35 C35 1.533(5) 3_576
O1B C32B 1.182(12) .
C36 C37 1.559(9) .
C37 C38 1.537(8) .
C38 C38 1.504(10) 3_576
