#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:29:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014389.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_7014389
loop_
_publ_author_name
'Kovalenko, Oleksandr O.'
'Boldog, Ishtvan'
'Kinzhybalo, Vasyl'
'Lis, Tadeusz'
'Brusilovets, Anatolii I.'
_publ_section_title
;
 Reactions of trialkoxynitridomolybdenum with low-coordinate phosphorus
 compounds containing a P=N double bond.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              711
_journal_page_last               717
_journal_paper_doi               10.1039/c0dt00694g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C22 H54 Mo N3 O3 P S Si2'
_chemical_formula_sum            'C22 H54 Mo N3 O3 P S Si2'
_chemical_formula_weight         623.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 109.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.557(5)
_cell_length_b                   11.920(3)
_cell_length_c                   18.590(6)
_cell_measurement_reflns_used    29485
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      4
_cell_volume                     3244.9(18)
_computing_cell_refinement
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_collection
'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_data_reduction
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Xcalibur PX kappa-geometry diffractometer with Onyx CCD camera'
_diffrn_measurement_method       'omega and phi'
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47426
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         4.71
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.47
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         11759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.027P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                8196
_reflns_number_total             11759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00694G.TXT
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/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 
;
_cod_original_cell_volume        3244.9(17)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014389
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.690376(9) 0.390444(10) 0.751641(7) 0.01365(3) Uani 1 1 d . . .
S1 S 0.69950(2) 0.39844(3) 0.615759(19) 0.01535(7) Uani 1 1 d . . .
P1 P 0.75826(3) 0.54751(3) 0.65233(2) 0.01284(7) Uani 1 1 d . . .
Si1 Si 0.88191(3) 0.63510(3) 0.57175(2) 0.01721(9) Uani 1 1 d . . .
Si2 Si 0.94536(3) 0.45426(3) 0.69553(2) 0.01737(9) Uani 1 1 d . . .
O1 O 0.74971(7) 0.39210(8) 0.85873(5) 0.0184(2) Uani 1 1 d . . .
O2 O 0.69142(7) 0.23421(8) 0.73596(5) 0.0162(2) Uani 1 1 d . . .
O3 O 0.71122(7) 0.64782(8) 0.59692(5) 0.0161(2) Uani 1 1 d . . .
N1 N 0.58230(9) 0.41999(10) 0.73686(7) 0.0200(3) Uani 1 1 d . . .
N2 N 0.75111(8) 0.55087(9) 0.73615(6) 0.0142(2) Uani 1 1 d . . .
N3 N 0.86319(8) 0.55875(9) 0.64829(6) 0.0139(2) Uani 1 1 d . . .
C11 C 0.72951(12) 0.36272(13) 0.92700(8) 0.0229(3) Uani 1 1 d . . .
C12 C 0.73086(14) 0.23620(14) 0.93143(10) 0.0373(5) Uani 1 1 d . . .
H12A H 0.6809 0.2057 0.8882 0.056 Uiso 1 1 calc R . .
H12B H 0.7233 0.2125 0.9794 0.056 Uiso 1 1 calc R . .
H12C H 0.7893 0.2083 0.9295 0.056 Uiso 1 1 calc R . .
C13 C 0.80523(14) 0.41254(17) 0.99398(10) 0.0430(5) Uani 1 1 d . . .
H13A H 0.8645 0.3869 0.9926 0.064 Uiso 1 1 calc R . .
H13B H 0.7978 0.3883 1.0419 0.064 Uiso 1 1 calc R . .
H13C H 0.8023 0.4946 0.9907 0.064 Uiso 1 1 calc R . .
C14 C 0.63622(14) 0.40774(17) 0.92306(11) 0.0405(5) Uani 1 1 d . . .
H14A H 0.6377 0.4899 0.9237 0.061 Uiso 1 1 calc R . .
H14B H 0.6213 0.3804 0.9671 0.061 Uiso 1 1 calc R . .
H14C H 0.5898 0.3819 0.8758 0.061 Uiso 1 1 calc R . .
C21 C 0.63082(11) 0.14014(12) 0.70705(8) 0.0186(3) Uani 1 1 d . . .
C22 C 0.53795(12) 0.16204(14) 0.71223(12) 0.0348(4) Uani 1 1 d . . .
H22A H 0.5440 0.1791 0.7653 0.052 Uiso 1 1 calc R . .
H22B H 0.4995 0.0954 0.6952 0.052 Uiso 1 1 calc R . .
H22C H 0.5098 0.2259 0.6796 0.052 Uiso 1 1 calc R . .
C23 C 0.67597(12) 0.03937(13) 0.75516(10) 0.0324(4) Uani 1 1 d . . .
H23A H 0.7371 0.0287 0.7522 0.049 Uiso 1 1 calc R . .
H23B H 0.6391 -0.0278 0.7359 0.049 Uiso 1 1 calc R . .
H23C H 0.6808 0.0523 0.8084 0.049 Uiso 1 1 calc R . .
C24 C 0.62460(14) 0.12262(14) 0.62420(10) 0.0360(4) Uani 1 1 d . . .
H24A H 0.5981 0.1895 0.5943 0.054 Uiso 1 1 calc R . .
H24B H 0.5859 0.0575 0.6031 0.054 Uiso 1 1 calc R . .
H24C H 0.6859 0.1096 0.6220 0.054 Uiso 1 1 calc R . .
C31 C 0.78186(10) 0.64538(11) 0.79399(8) 0.0157(3) Uani 1 1 d . . .
C32 C 0.70624(11) 0.66801(13) 0.82743(9) 0.0241(3) Uani 1 1 d . . .
H32A H 0.6941 0.5996 0.8516 0.036 Uiso 1 1 calc R . .
H32B H 0.6506 0.6911 0.7865 0.036 Uiso 1 1 calc R . .
H32C H 0.7256 0.7278 0.8657 0.036 Uiso 1 1 calc R . .
C33 C 0.79881(11) 0.75446(12) 0.75633(8) 0.0222(3) Uani 1 1 d . . .
H33A H 0.8187 0.8136 0.7950 0.033 Uiso 1 1 calc R . .
H33B H 0.7422 0.7776 0.7164 0.033 Uiso 1 1 calc R . .
H33C H 0.8463 0.7415 0.7336 0.033 Uiso 1 1 calc R . .
C34 C 0.86961(11) 0.61264(13) 0.85680(8) 0.0218(3) Uani 1 1 d . . .
H34A H 0.8607 0.5413 0.8796 0.033 Uiso 1 1 calc R . .
H34B H 0.8861 0.6711 0.8962 0.033 Uiso 1 1 calc R . .
H34C H 0.9187 0.6044 0.8352 0.033 Uiso 1 1 calc R . .
C41 C 0.85480(12) 0.78746(12) 0.57111(9) 0.0241(3) Uani 1 1 d . . .
H41A H 0.7933 0.8012 0.5349 0.036 Uiso 1 1 calc R . .
H41B H 0.8993 0.8307 0.5557 0.036 Uiso 1 1 calc R . .
H41C H 0.8576 0.8107 0.6224 0.036 Uiso 1 1 calc R . .
C42 C 1.00534(11) 0.63340(13) 0.58062(9) 0.0257(4) Uani 1 1 d . . .
H42A H 1.0413 0.6725 0.6275 0.038 Uiso 1 1 calc R . .
H42B H 1.0130 0.6713 0.5364 0.038 Uiso 1 1 calc R . .
H42C H 1.0264 0.5556 0.5826 0.038 Uiso 1 1 calc R . .
C43 C 0.81802(12) 0.56717(14) 0.47869(9) 0.0253(4) Uani 1 1 d . . .
H43A H 0.8386 0.4894 0.4791 0.038 Uiso 1 1 calc R . .
H43B H 0.8294 0.6082 0.4371 0.038 Uiso 1 1 calc R . .
H43C H 0.7525 0.5682 0.4709 0.038 Uiso 1 1 calc R . .
C51 C 0.95966(12) 0.35626(13) 0.62215(9) 0.0270(4) Uani 1 1 d . . .
H51A H 0.9001 0.3253 0.5918 0.040 Uiso 1 1 calc R . .
H51B H 1.0008 0.2950 0.6476 0.040 Uiso 1 1 calc R . .
H51C H 0.9857 0.3970 0.5885 0.040 Uiso 1 1 calc R . .
C52 C 0.91357(11) 0.36136(13) 0.76245(9) 0.0225(3) Uani 1 1 d . . .
H52A H 0.8985 0.4071 0.8004 0.034 Uiso 1 1 calc R . .
H52B H 0.9650 0.3118 0.7885 0.034 Uiso 1 1 calc R . .
H52C H 0.8605 0.3160 0.7339 0.034 Uiso 1 1 calc R . .
C53 C 1.05419(11) 0.52380(13) 0.75348(9) 0.0255(4) Uani 1 1 d . . .
H53A H 1.0826 0.5585 0.7193 0.038 Uiso 1 1 calc R . .
H53B H 1.0958 0.4678 0.7856 0.038 Uiso 1 1 calc R . .
H53C H 1.0413 0.5816 0.7860 0.038 Uiso 1 1 calc R . .
C61 C 0.61211(10) 0.67561(12) 0.55956(9) 0.0209(3) Uani 1 1 d . . .
C62 C 0.61163(12) 0.80201(14) 0.54755(11) 0.0360(4) Uani 1 1 d . . .
H62A H 0.6398 0.8393 0.5969 0.054 Uiso 1 1 calc R . .
H62B H 0.5485 0.8281 0.5243 0.054 Uiso 1 1 calc R . .
H62C H 0.6462 0.8199 0.5137 0.054 Uiso 1 1 calc R . .
C63 C 0.55722(11) 0.64499(14) 0.61008(9) 0.0264(4) Uani 1 1 d . . .
H63A H 0.5625 0.5642 0.6205 0.040 Uiso 1 1 calc R . .
H63B H 0.4930 0.6645 0.5841 0.040 Uiso 1 1 calc R . .
H63C H 0.5806 0.6864 0.6583 0.040 Uiso 1 1 calc R . .
C64 C 0.57880(11) 0.61464(14) 0.48345(9) 0.0279(4) Uani 1 1 d . . .
H64A H 0.6137 0.6401 0.4514 0.042 Uiso 1 1 calc R . .
H64B H 0.5138 0.6307 0.4577 0.042 Uiso 1 1 calc R . .
H64C H 0.5873 0.5337 0.4921 0.042 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
S S 0.1246 0.1234 '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'
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
N1 Mo1 O2 104.29(5) . . ?
N1 Mo1 O1 106.34(6) . . ?
O2 Mo1 O1 98.42(4) . . ?
N1 Mo1 N2 104.61(5) . . ?
O2 Mo1 N2 144.45(4) . . ?
O1 Mo1 N2 92.88(4) . . ?
N1 Mo1 S1 102.66(5) . . ?
O2 Mo1 S1 83.04(3) . . ?
O1 Mo1 S1 149.56(4) . . ?
N2 Mo1 S1 70.78(3) . . ?
P1 S1 Mo1 82.56(2) . . ?
O3 P1 N2 116.43(6) . . ?
O3 P1 N3 98.89(6) . . ?
N2 P1 N3 115.70(7) . . ?
O3 P1 S1 112.92(5) . . ?
N2 P1 S1 100.28(5) . . ?
N3 P1 S1 113.39(5) . . ?
N3 Si1 C41 113.74(7) . . ?
N3 Si1 C43 109.71(7) . . ?
C41 Si1 C43 111.64(8) . . ?
N3 Si1 C42 111.17(7) . . ?
C41 Si1 C42 103.56(7) . . ?
C43 Si1 C42 106.67(8) . . ?
N3 Si2 C52 115.93(7) . . ?
N3 Si2 C51 108.60(7) . . ?
C52 Si2 C51 103.97(8) . . ?
N3 Si2 C53 109.45(7) . . ?
C52 Si2 C53 105.88(8) . . ?
C51 Si2 C53 113.04(8) . . ?
C11 O1 Mo1 138.27(10) . . ?
C21 O2 Mo1 141.66(9) . . ?
C61 O3 P1 130.11(9) . . ?
C31 N2 P1 126.82(9) . . ?
C31 N2 Mo1 126.88(9) . . ?
P1 N2 Mo1 106.29(6) . . ?
P1 N3 Si2 118.10(7) . . ?
P1 N3 Si1 120.06(7) . . ?
Si2 N3 Si1 117.54(7) . . ?
O1 C11 C12 106.61(12) . . ?
O1 C11 C13 106.64(13) . . ?
C12 C11 C13 110.71(15) . . ?
O1 C11 C14 110.90(13) . . ?
C12 C11 C14 110.45(15) . . ?
C13 C11 C14 111.36(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C21 C22 111.19(12) . . ?
O2 C21 C23 106.27(12) . . ?
C22 C21 C23 111.26(14) . . ?
O2 C21 C24 107.02(12) . . ?
C22 C21 C24 110.73(15) . . ?
C23 C21 C24 110.20(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C34 C31 N2 109.91(12) . . ?
C34 C31 C32 110.39(13) . . ?
N2 C31 C32 108.49(12) . . ?
C34 C31 C33 108.60(12) . . ?
N2 C31 C33 111.44(11) . . ?
C32 C31 C33 108.00(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C51 H51A 109.5 . . ?
Si2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O3 C61 C63 111.54(12) . . ?
O3 C61 C64 107.47(12) . . ?
C63 C61 C64 112.13(14) . . ?
O3 C61 C62 103.89(12) . . ?
C63 C61 C62 110.74(14) . . ?
C64 C61 C62 110.73(14) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N1 1.6476(14) . ?
Mo1 O2 1.8859(11) . ?
Mo1 O1 1.8907(12) . ?
Mo1 N2 2.1946(12) . ?
Mo1 S1 2.5792(9) . ?
S1 P1 2.0089(7) . ?
P1 O3 1.5866(10) . ?
P1 N2 1.5998(13) . ?
P1 N3 1.6647(13) . ?
Si1 N3 1.7937(12) . ?
Si1 C41 1.8635(16) . ?
Si1 C43 1.8642(17) . ?
Si1 C42 1.8712(18) . ?
Si2 N3 1.7884(13) . ?
Si2 C52 1.8532(16) . ?
Si2 C51 1.8654(16) . ?
Si2 C53 1.8663(17) . ?
O1 C11 1.4496(17) . ?
O2 C21 1.4467(17) . ?
O3 C61 1.4987(18) . ?
N2 C31 1.5187(18) . ?
C11 C12 1.510(2) . ?
C11 C13 1.517(2) . ?
C11 C14 1.526(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C22 1.503(2) . ?
C21 C23 1.520(2) . ?
C21 C24 1.525(2) . ?
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 . ?
C31 C34 1.518(2) . ?
C31 C32 1.529(2) . ?
C31 C33 1.541(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C63 1.512(2) . ?
C61 C64 1.518(2) . ?
C61 C62 1.523(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12B S1 0.98 2.99 3.9604(19) 170.5 4_566
C24 H24A S1 0.98 2.90 3.5094(19) 121.0 .
C63 H63A S1 0.98 2.93 3.6591(18) 132.0 .
C64 H64C S1 0.98 2.87 3.6191(19) 134.2 .
C52 H52C S1 0.98 2.89 3.548(2) 125.5 .
C14 H14C N1 0.98 2.59 3.278(2) 127.7 .
C22 H22C N1 0.98 2.64 3.151(2) 113.0 .
C34 H34A O1 0.98 2.42 3.2306(19) 140.1 .
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
N1 Mo1 S1 P1 103.02(5) . . . . ?
O2 Mo1 S1 P1 -153.83(3) . . . . ?
O1 Mo1 S1 P1 -59.04(6) . . . . ?
N2 Mo1 S1 P1 1.75(4) . . . . ?
Mo1 S1 P1 O3 -126.90(5) . . . . ?
Mo1 S1 P1 N2 -2.30(5) . . . . ?
Mo1 S1 P1 N3 121.65(5) . . . . ?
N1 Mo1 O1 C11 35.05(15) . . . . ?
O2 Mo1 O1 C11 -72.61(14) . . . . ?
N2 Mo1 O1 C11 141.19(14) . . . . ?
S1 Mo1 O1 C11 -163.20(11) . . . . ?
N1 Mo1 O2 C21 10.97(15) . . . . ?
O1 Mo1 O2 C21 120.31(14) . . . . ?
N2 Mo1 O2 C21 -132.56(13) . . . . ?
S1 Mo1 O2 C21 -90.39(14) . . . . ?
N2 P1 O3 C61 -69.51(13) . . . . ?
N3 P1 O3 C61 165.90(11) . . . . ?
S1 P1 O3 C61 45.74(12) . . . . ?
O3 P1 N2 C31 -56.08(14) . . . . ?
N3 P1 N2 C31 59.43(13) . . . . ?
S1 P1 N2 C31 -178.22(11) . . . . ?
O3 P1 N2 Mo1 124.94(6) . . . . ?
N3 P1 N2 Mo1 -119.55(6) . . . . ?
S1 P1 N2 Mo1 2.80(6) . . . . ?
N1 Mo1 N2 C31 80.18(12) . . . . ?
O2 Mo1 N2 C31 -136.36(10) . . . . ?
O1 Mo1 N2 C31 -27.53(11) . . . . ?
S1 Mo1 N2 C31 178.75(11) . . . . ?
N1 Mo1 N2 P1 -100.84(8) . . . . ?
O2 Mo1 N2 P1 42.62(11) . . . . ?
O1 Mo1 N2 P1 151.45(6) . . . . ?
S1 Mo1 N2 P1 -2.27(5) . . . . ?
O3 P1 N3 Si2 -174.44(7) . . . . ?
N2 P1 N3 Si2 60.45(9) . . . . ?
S1 P1 N3 Si2 -54.63(8) . . . . ?
O3 P1 N3 Si1 -18.28(8) . . . . ?
N2 P1 N3 Si1 -143.39(7) . . . . ?
S1 P1 N3 Si1 101.53(7) . . . . ?
C52 Si2 N3 P1 -13.18(10) . . . . ?
C51 Si2 N3 P1 103.36(9) . . . . ?
C53 Si2 N3 P1 -132.81(8) . . . . ?
C52 Si2 N3 Si1 -169.94(7) . . . . ?
C51 Si2 N3 Si1 -53.39(10) . . . . ?
C53 Si2 N3 Si1 70.44(9) . . . . ?
C41 Si1 N3 P1 64.09(10) . . . . ?
C43 Si1 N3 P1 -61.75(10) . . . . ?
C42 Si1 N3 P1 -179.49(8) . . . . ?
C41 Si1 N3 Si2 -139.63(8) . . . . ?
C43 Si1 N3 Si2 94.54(9) . . . . ?
C42 Si1 N3 Si2 -23.21(9) . . . . ?
Mo1 O1 C11 C12 74.22(18) . . . . ?
Mo1 O1 C11 C13 -167.46(12) . . . . ?
Mo1 O1 C11 C14 -46.1(2) . . . . ?
Mo1 O2 C21 C22 -25.1(2) . . . . ?
Mo1 O2 C21 C23 -146.36(12) . . . . ?
Mo1 O2 C21 C24 95.90(16) . . . . ?
P1 N2 C31 C34 -105.31(13) . . . . ?
Mo1 N2 C31 C34 73.47(14) . . . . ?
P1 N2 C31 C32 133.91(12) . . . . ?
Mo1 N2 C31 C32 -47.31(15) . . . . ?
P1 N2 C31 C33 15.14(18) . . . . ?
Mo1 N2 C31 C33 -166.09(10) . . . . ?
P1 O3 C61 C63 34.20(17) . . . . ?
P1 O3 C61 C64 -89.09(14) . . . . ?
P1 O3 C61 C62 153.53(11) . . . . ?
