#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316621.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_4316621
loop_
_publ_author_name
'María Alonso'
'M. Angeles Alvarez'
'M. Esther García'
'Daniel García-Vivó'
'Miguel A. Ruiz'
_publ_section_title
;
 Chemistry of the Oxophosphinidene Ligand. 1. Electronic Structure of the
 Anionic Complexes [MCp{P(O)R*}(CO)2]- (M = Mo, W; R* = 2,4,6-C6H2tBu3)
 and Their Reactions with H+ and C-Based Electrophiles.
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8962
_journal_page_last               8976
_journal_paper_doi               10.1021/ic101261f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C34 H51 Mo N2 O3 P'
_chemical_formula_weight         662.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5709(15)
_cell_length_b                   17.391(3)
_cell_length_c                   20.501(3)
_cell_measurement_temperature    173.5
_cell_volume                     3412.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.5
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22309
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.465
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7820
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.243
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                5105
_reflns_number_total             7820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101261f_si_002_1.cif
_cod_data_source_block           comp3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '173.5K' was changed to '173.5'
- the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '173.5K' was changed
to '173.5' - the value should be numeric and without a unit
designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        3412.4(9)
_cod_database_code               4316621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.37118(3) 0.328601(19) 0.231571(16) 0.04098(10) Uani 1 1 d . . .
P2 P 0.60086(9) 0.31558(5) 0.21417(4) 0.0338(2) Uani 1 1 d . . .
O2 O 0.6857(3) 0.29693(14) 0.15389(12) 0.0474(7) Uani 1 1 d . . .
C38 C 0.3343(4) 0.2487(3) 0.1697(2) 0.0685(15) Uani 1 1 d . . .
O38 O 0.3104(4) 0.2018(2) 0.1298(2) 0.1061(15) Uani 1 1 d . . .
C39 C 0.3674(5) 0.3909(3) 0.1536(2) 0.0676(13) Uani 1 1 d . . .
O39 O 0.3670(4) 0.4261(2) 0.10513(17) 0.1082(14) Uani 1 1 d . . .
C11 C 0.3680(3) 0.3867(3) 0.33574(14) 0.0743(15) Uani 1 1 d . . .
H11 H 0.4411 0.4186 0.3484 0.089 Uiso 1 1 calc R . .
C12 C 0.3601(3) 0.3086(3) 0.34578(14) 0.0768(15) Uani 1 1 d R . .
H12 H 0.4268 0.2785 0.3667 0.092 Uiso 1 1 d R . .
C13 C 0.2363(5) 0.2829(3) 0.3195(3) 0.0716(15) Uani 1 1 d . . .
H13 H 0.2060 0.2320 0.3195 0.086 Uiso 1 1 calc R . .
C14 C 0.1629(4) 0.3452(3) 0.2925(2) 0.0617(13) Uani 1 1 d . . .
H14 H 0.0764 0.3435 0.2719 0.074 Uiso 1 1 calc R . .
C15 C 0.2455(5) 0.4101(3) 0.3027(3) 0.0691(15) Uani 1 1 d . . .
H15 H 0.2238 0.4600 0.2901 0.083 Uiso 1 1 calc R . .
C1 C 0.7254(3) 0.3319(2) 0.28226(14) 0.0271(7) Uani 1 1 d . . .
C2 C 0.7604(3) 0.4083(2) 0.30122(18) 0.0313(8) Uani 1 1 d . A .
C3 C 0.8179(4) 0.4194(2) 0.36295(19) 0.0425(10) Uani 1 1 d . . .
H3 H 0.8380 0.4695 0.3757 0.051 Uiso 1 1 calc R . .
C4 C 0.8466(4) 0.3619(2) 0.40579(18) 0.0406(9) Uani 1 1 d . B .
C5 C 0.8234(4) 0.2877(2) 0.38459(17) 0.0376(9) Uani 1 1 d . . .
H5 H 0.8458 0.2473 0.4125 0.045 Uiso 1 1 calc R . .
C6 C 0.7679(3) 0.2700(2) 0.32338(17) 0.0311(8) Uani 1 1 d . . .
C41 C 0.7498(4) 0.4820(2) 0.2580(2) 0.0464(11) Uani 1 1 d . . .
C42A C 0.6748(16) 0.5498(7) 0.2919(7) 0.096(5) Uani 0.50 1 d P A 1
H42A H 0.7331 0.5697 0.3260 0.144 Uiso 0.50 1 calc PR A 1
H42B H 0.5881 0.5322 0.3101 0.144 Uiso 0.50 1 calc PR A 1
H42C H 0.6566 0.5895 0.2605 0.144 Uiso 0.50 1 calc PR A 1
C43A C 0.6761(14) 0.4799(9) 0.1900(8) 0.069(4) Uani 0.50 1 d P A 1
H43A H 0.7032 0.5242 0.1651 0.104 Uiso 0.50 1 calc PR A 1
H43B H 0.5766 0.4800 0.1959 0.104 Uiso 0.50 1 calc PR A 1
H43C H 0.7033 0.4341 0.1671 0.104 Uiso 0.50 1 calc PR A 1
C44A C 0.9045(16) 0.5071(9) 0.2383(7) 0.105(6) Uani 0.50 1 d P A 1
H44A H 0.9469 0.4673 0.2126 0.157 Uiso 0.50 1 calc PR A 1
H44B H 0.9588 0.5154 0.2770 0.157 Uiso 0.50 1 calc PR A 1
H44C H 0.9009 0.5538 0.2134 0.157 Uiso 0.50 1 calc PR A 1
C42B C 0.6089(12) 0.5219(6) 0.2753(7) 0.059(3) Uani 0.50 1 d P A 2
H42D H 0.6034 0.5705 0.2534 0.088 Uiso 0.50 1 calc PR A 2
H42E H 0.6038 0.5298 0.3216 0.088 Uiso 0.50 1 calc PR A 2
H42F H 0.5326 0.4898 0.2617 0.088 Uiso 0.50 1 calc PR A 2
C43B C 0.7599(18) 0.4647(9) 0.1876(8) 0.084(6) Uani 0.50 1 d P A 2
H43D H 0.7853 0.5105 0.1644 0.126 Uiso 0.50 1 calc PR A 2
H43E H 0.6713 0.4465 0.1721 0.126 Uiso 0.50 1 calc PR A 2
H43F H 0.8297 0.4259 0.1807 0.126 Uiso 0.50 1 calc PR A 2
C44B C 0.8687(14) 0.5337(6) 0.2788(7) 0.078(4) Uani 0.50 1 d P A 2
H44D H 0.9552 0.5059 0.2761 0.118 Uiso 0.50 1 calc PR A 2
H44E H 0.8538 0.5503 0.3229 0.118 Uiso 0.50 1 calc PR A 2
H44F H 0.8725 0.5777 0.2505 0.118 Uiso 0.50 1 calc PR A 2
C51 C 0.9054(5) 0.3768(2) 0.4745(2) 0.0599(13) Uani 1 1 d D . .
C52A C 0.9327(9) 0.4640(4) 0.4872(4) 0.089(2) Uani 0.80 1 d PDU B 3
H52A H 0.9747 0.4704 0.5294 0.134 Uiso 0.80 1 calc PR B 3
H52B H 0.8458 0.4915 0.4857 0.134 Uiso 0.80 1 calc PR B 3
H52C H 0.9945 0.4838 0.4543 0.134 Uiso 0.80 1 calc PR B 3
C53A C 0.7981(7) 0.3505(4) 0.5257(3) 0.072(2) Uani 0.80 1 d PDU B 3
H53A H 0.7827 0.2962 0.5215 0.108 Uiso 0.80 1 calc PR B 3
H53B H 0.7116 0.3773 0.5190 0.108 Uiso 0.80 1 calc PR B 3
H53C H 0.8330 0.3616 0.5686 0.108 Uiso 0.80 1 calc PR B 3
C54A C 1.0431(6) 0.3330(5) 0.4822(4) 0.087(3) Uani 0.80 1 d PDU B 3
H54A H 1.0850 0.3460 0.5233 0.131 Uiso 0.80 1 calc PR B 3
H54B H 1.1053 0.3469 0.4474 0.131 Uiso 0.80 1 calc PR B 3
H54C H 1.0252 0.2787 0.4807 0.131 Uiso 0.80 1 calc PR B 3
C52B C 1.031(2) 0.4320(14) 0.4698(11) 0.080(9) Uani 0.20 1 d PDU B 4
H52D H 1.1150 0.4029 0.4629 0.120 Uiso 0.20 1 calc PR B 4
H52E H 1.0392 0.4607 0.5096 0.120 Uiso 0.20 1 calc PR B 4
H52F H 1.0175 0.4668 0.4340 0.120 Uiso 0.20 1 calc PR B 4
C53B C 0.795(3) 0.4122(16) 0.5201(13) 0.121(14) Uani 0.20 1 d PDU B 4
H53D H 0.7827 0.3795 0.5574 0.181 Uiso 0.20 1 calc PR B 4
H53E H 0.7081 0.4170 0.4972 0.181 Uiso 0.20 1 calc PR B 4
H53F H 0.8259 0.4621 0.5342 0.181 Uiso 0.20 1 calc PR B 4
C54B C 0.956(3) 0.3018(11) 0.5064(12) 0.125(15) Uani 0.20 1 d PDU B 4
H54D H 0.9795 0.2651 0.4731 0.187 Uiso 0.20 1 calc PR B 4
H54E H 0.8835 0.2812 0.5336 0.187 Uiso 0.20 1 calc PR B 4
H54F H 1.0374 0.3122 0.5325 0.187 Uiso 0.20 1 calc PR B 4
C61 C 0.7671(4) 0.1830(2) 0.30231(18) 0.0411(9) Uani 1 1 d . . .
C62 C 0.6231(5) 0.1506(2) 0.2912(3) 0.0791(15) Uani 1 1 d . . .
H62A H 0.6301 0.0969 0.2806 0.119 Uiso 1 1 calc R . .
H62B H 0.5792 0.1774 0.2557 0.119 Uiso 1 1 calc R . .
H62C H 0.5682 0.1567 0.3300 0.119 Uiso 1 1 calc R . .
C63 C 0.8552(5) 0.1757(2) 0.23934(18) 0.0645(11) Uani 1 1 d . . .
H63A H 0.8530 0.1234 0.2243 0.097 Uiso 1 1 calc R . .
H63B H 0.9499 0.1904 0.2483 0.097 Uiso 1 1 calc R . .
H63C H 0.8172 0.2088 0.2063 0.097 Uiso 1 1 calc R . .
C64 C 0.8389(5) 0.1316(2) 0.3523(2) 0.0598(13) Uani 1 1 d . . .
H64A H 0.7930 0.1368 0.3937 0.090 Uiso 1 1 calc R . .
H64B H 0.9350 0.1466 0.3565 0.090 Uiso 1 1 calc R . .
H64C H 0.8338 0.0790 0.3382 0.090 Uiso 1 1 calc R . .
N71 N 0.4935(3) 0.16514(18) 0.96783(16) 0.0510(8) Uani 1 1 d . . .
C72 C 0.5530(4) 0.1837(2) 1.02426(19) 0.0479(10) Uani 1 1 d . . .
C73 C 0.5763(5) 0.1219(2) 1.0747(2) 0.0721(15) Uani 1 1 d . . .
H73A H 0.6196 0.1449 1.1128 0.087 Uiso 1 1 calc R . .
H73B H 0.4862 0.1017 1.0881 0.087 Uiso 1 1 calc R . .
C74 C 0.6639(6) 0.0579(2) 1.0522(2) 0.0837(18) Uani 1 1 d . . .
H74A H 0.7066 0.0336 1.0899 0.100 Uiso 1 1 calc R . .
H74B H 0.7386 0.0785 1.0254 0.100 Uiso 1 1 calc R . .
C75 C 0.5856(6) -0.0038(2) 1.0129(2) 0.0797(17) Uani 1 1 d . . .
H75A H 0.6490 -0.0459 1.0037 0.096 Uiso 1 1 calc R . .
H75B H 0.5098 -0.0239 1.0393 0.096 Uiso 1 1 calc R . .
C76 C 0.5269(5) 0.0254(3) 0.9498(2) 0.0668(14) Uani 1 1 d . . .
H76A H 0.6033 0.0427 0.9224 0.080 Uiso 1 1 calc R . .
H76B H 0.4809 -0.0168 0.9275 0.080 Uiso 1 1 calc R . .
C77 C 0.4266(4) 0.0888(2) 0.9576(2) 0.0625(13) Uani 1 1 d . . .
H77A H 0.3666 0.0777 0.9946 0.075 Uiso 1 1 calc R . .
H77B H 0.3681 0.0913 0.9190 0.075 Uiso 1 1 calc R . .
N83 N 0.6020(4) 0.25254(17) 1.03531(15) 0.0465(9) Uani 1 1 d . . .
H83 H 0.647(5) 0.276(2) 1.084(2) 0.112(16) Uiso 1 1 d . . .
C84 C 0.5852(4) 0.3172(2) 0.99059(18) 0.0490(10) Uani 1 1 d . . .
H84A H 0.6726 0.3267 0.9681 0.059 Uiso 1 1 calc R . .
H84B H 0.5611 0.3631 1.0150 0.059 Uiso 1 1 calc R . .
C85 C 0.4730(5) 0.3002(2) 0.9419(2) 0.0678(14) Uani 1 1 d . . .
H85A H 0.4762 0.3380 0.9071 0.081 Uiso 1 1 calc R . .
H85B H 0.3823 0.3038 0.9629 0.081 Uiso 1 1 calc R . .
C86 C 0.4912(5) 0.2212(2) 0.9138(2) 0.0579(12) Uani 1 1 d . . .
H86A H 0.4147 0.2096 0.8843 0.070 Uiso 1 1 calc R . .
H86B H 0.5779 0.2185 0.8894 0.070 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
Mo Mo -1.6832 0.6857 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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
C38 Mo1 C39 81.7(2) . . ?
C38 Mo1 P2 90.11(13) . . ?
C39 Mo1 P2 86.75(15) . . ?
C38 Mo1 C13 99.2(2) . . ?
C39 Mo1 C13 144.34(19) . . ?
P2 Mo1 C13 128.75(14) . . ?
C38 Mo1 C15 138.65(19) . . ?
C39 Mo1 C15 99.53(19) . . ?
P2 Mo1 C15 131.21(14) . . ?
C13 Mo1 C15 56.71(18) . . ?
C38 Mo1 C11 155.08(19) . . ?
C39 Mo1 C11 120.55(18) . . ?
P2 Mo1 C11 101.54(9) . . ?
C13 Mo1 C11 56.35(16) . . ?
C15 Mo1 C11 34.79(14) . . ?
C38 Mo1 C12 122.67(19) . . ?
C39 Mo1 C12 154.09(18) . . ?
P2 Mo1 C12 100.75(9) . . ?
C13 Mo1 C12 33.88(15) . . ?
C15 Mo1 C12 56.97(16) . . ?
C11 Mo1 C12 33.80(4) . . ?
C38 Mo1 C14 106.41(18) . . ?
C39 Mo1 C14 110.64(18) . . ?
P2 Mo1 C14 157.25(11) . . ?
C13 Mo1 C14 34.59(15) . . ?
C15 Mo1 C14 34.26(15) . . ?
C11 Mo1 C14 57.36(13) . . ?
C12 Mo1 C14 57.26(13) . . ?
O2 P2 C1 107.58(14) . . ?
O2 P2 Mo1 132.73(11) . . ?
C1 P2 Mo1 119.66(10) . . ?
O38 C38 Mo1 177.2(5) . . ?
O39 C39 Mo1 177.4(4) . . ?
C12 C11 C15 108.1(3) . . ?
C12 C11 Mo1 73.36(12) . . ?
C15 C11 Mo1 72.6(2) . . ?
C11 C12 C13 108.1(3) . . ?
C11 C12 Mo1 72.84(12) . . ?
C13 C12 Mo1 72.5(2) . . ?
C12 C13 C14 109.5(4) . . ?
C12 C13 Mo1 73.6(2) . . ?
C14 C13 Mo1 73.3(3) . . ?
C15 C14 C13 106.4(4) . . ?
C15 C14 Mo1 72.6(2) . . ?
C13 C14 Mo1 72.1(2) . . ?
C14 C15 C11 108.0(4) . . ?
C14 C15 Mo1 73.2(2) . . ?
C11 C15 Mo1 72.6(2) . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 P2 119.9(2) . . ?
C6 C1 P2 120.8(2) . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 C41 115.4(3) . . ?
C1 C2 C41 126.6(3) . . ?
C4 C3 C2 124.4(3) . . ?
C3 C4 C5 116.9(3) . . ?
C3 C4 C51 122.8(3) . . ?
C5 C4 C51 120.3(3) . . ?
C4 C5 C6 123.4(3) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C61 117.4(3) . . ?
C1 C6 C61 124.2(3) . . ?
C43B C41 C44B 110.3(9) . . ?
C43B C41 C42A 128.7(8) . . ?
C44B C41 C42A 76.6(7) . . ?
C43B C41 C42B 111.7(9) . . ?
C44B C41 C42B 108.8(6) . . ?
C42A C41 C42B 32.4(6) . . ?
C43B C41 C2 112.6(6) . . ?
C44B C41 C2 106.2(5) . . ?
C42A C41 C2 113.6(6) . . ?
C42B C41 C2 107.0(6) . . ?
C43B C41 C43A 32.1(6) . . ?
C44B C41 C43A 127.2(8) . . ?
C42A C41 C43A 102.1(8) . . ?
C42B C41 C43A 79.8(7) . . ?
C2 C41 C43A 121.1(6) . . ?
C43B C41 C44A 75.4(9) . . ?
C44B C41 C44A 37.8(6) . . ?
C42A C41 C44A 109.6(8) . . ?
C42B C41 C44A 137.6(7) . . ?
C2 C41 C44A 108.0(6) . . ?
C43A C41 C44A 101.5(8) . . ?
C54A C51 C53A 110.9(5) . . ?
C54A C51 C54B 42.4(10) . . ?
C53A C51 C54B 70.6(10) . . ?
C54A C51 C4 109.0(4) . . ?
C53A C51 C4 109.3(4) . . ?
C54B C51 C4 111.2(10) . . ?
C54A C51 C53B 136.6(13) . . ?
C53A C51 C53B 41.0(10) . . ?
C54B C51 C53B 107.3(11) . . ?
C4 C51 C53B 111.9(13) . . ?
C54A C51 C52B 69.2(10) . . ?
C53A C51 C52B 138.4(10) . . ?
C54B C51 C52B 107.9(9) . . ?
C4 C51 C52B 109.5(9) . . ?
C53B C51 C52B 108.9(9) . . ?
C54A C51 C52A 108.8(5) . . ?
C53A C51 C52A 106.7(5) . . ?
C54B C51 C52A 134.4(11) . . ?
C4 C51 C52A 112.2(4) . . ?
C53B C51 C52A 68.0(10) . . ?
C52B C51 C52A 43.5(10) . . ?
C62 C61 C64 107.2(3) . . ?
C62 C61 C63 110.0(3) . . ?
C64 C61 C63 105.6(3) . . ?
C62 C61 C6 113.9(3) . . ?
C64 C61 C6 112.2(3) . . ?
C63 C61 C6 107.7(3) . . ?
C72 N71 C86 120.0(3) . . ?
C72 N71 C77 121.5(4) . . ?
C86 N71 C77 118.5(3) . . ?
N83 C72 N71 121.8(4) . . ?
N83 C72 C73 118.8(4) . . ?
N71 C72 C73 119.2(4) . . ?
C74 C73 C72 114.1(4) . . ?
C73 C74 C75 114.5(5) . . ?
C76 C75 C74 113.5(4) . . ?
C77 C76 C75 113.9(4) . . ?
C76 C77 N71 113.8(4) . . ?
C72 N83 C84 123.9(3) . . ?
N83 C84 C85 110.3(3) . . ?
C84 C85 C86 110.7(4) . . ?
N71 C86 C85 108.5(4) . . ?
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 C38 1.914(5) . ?
Mo1 C39 1.932(5) . ?
Mo1 P2 2.2385(10) . ?
Mo1 C13 2.355(5) . ?
Mo1 C15 2.363(4) . ?
Mo1 C11 2.363(3) . ?
Mo1 C12 2.369(3) . ?
Mo1 C14 2.370(4) . ?
P2 O2 1.514(3) . ?
P2 C1 1.857(3) . ?
C38 O38 1.177(5) . ?
C39 O39 1.167(5) . ?
C11 C12 1.3757 . ?
C11 C15 1.413(6) . ?
C12 C13 1.377(6) . ?
C13 C14 1.405(6) . ?
C14 C15 1.394(6) . ?
C1 C2 1.426(5) . ?
C1 C6 1.426(5) . ?
C2 C3 1.393(5) . ?
C2 C41 1.560(5) . ?
C3 C4 1.359(5) . ?
C4 C5 1.380(5) . ?
C4 C51 1.539(5) . ?
C5 C6 1.397(5) . ?
C6 C61 1.574(5) . ?
C41 C43B 1.477(16) . ?
C41 C44B 1.512(14) . ?
C41 C42A 1.545(12) . ?
C41 C42B 1.558(12) . ?
C41 C43A 1.563(16) . ?
C41 C44A 1.596(14) . ?
C51 C54A 1.530(6) . ?
C51 C53A 1.538(7) . ?
C51 C54B 1.539(14) . ?
C51 C53B 1.539(14) . ?
C51 C52B 1.542(13) . ?
C51 C52A 1.561(7) . ?
C61 C62 1.507(5) . ?
C61 C64 1.523(5) . ?
C61 C63 1.547(5) . ?
N71 C72 1.329(5) . ?
N71 C86 1.476(5) . ?
N71 C77 1.489(5) . ?
C72 N83 1.306(5) . ?
C72 C73 1.508(6) . ?
C73 C74 1.468(6) . ?
C74 C75 1.538(6) . ?
C75 C76 1.499(6) . ?
C76 C77 1.470(6) . ?
N83 C84 1.459(4) . ?
C84 C85 1.496(5) . ?
C85 C86 1.500(6) . ?
