#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014391.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_7014391
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_sum            'C21 H57 Mo N4 O3 P Si4'
_chemical_formula_weight         652.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   19.010(6)
_cell_length_b                   16.687(5)
_cell_length_c                   22.677(6)
_cell_measurement_reflns_used    28053
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      3
_cell_volume                     7194(4)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            115343
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         15779
_refine_ls_number_restraints     332
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.028P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                8917
_reflns_number_total             15779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00694G.TXT
_cod_data_source_block           12
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7014391
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'
'-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 0.443242(7) 0.742507(8) 0.848690(6) 0.02093(4) Uani 0.9798(9) 1 d P A .
Mo11 Mo 0.4452(7) 0.7464(8) 0.8925(7) 0.071(5) Uiso 0.0202(9) 1 d P A .
P1 P 0.592870(19) 0.75967(2) 0.870948(17) 0.01819(8) Uani 1 1 d . . .
N1 N 0.39779(7) 0.74241(9) 0.78604(6) 0.0330(3) Uani 1 1 d . A .
O1 O 0.40872(6) 0.83405(7) 0.88680(5) 0.0314(3) Uani 1 1 d D A 1
C11A C 0.3457(4) 0.8788(5) 0.8706(5) 0.0346(13) Uani 0.258(3) 1 d PD A 1
H11A H 0.3170 0.8501 0.8403 0.041 Uiso 0.258(3) 1 calc PR A 1
C21A C 0.3038(3) 0.8946(4) 0.9278(3) 0.0239(6) Uiso 0.258(3) 1 d PD A 1
H21A H 0.3082 0.8483 0.9541 0.036 Uiso 0.258(3) 1 calc PR A 1
H21B H 0.2542 0.9033 0.9181 0.036 Uiso 0.258(3) 1 calc PR A 1
H21C H 0.3226 0.9424 0.9474 0.036 Uiso 0.258(3) 1 calc PR A 1
C31A C 0.3751(4) 0.9605(5) 0.8470(4) 0.0239(6) Uiso 0.258(3) 1 d PD A 1
H31A H 0.4258 0.9558 0.8404 0.036 Uiso 0.258(3) 1 calc PR A 1
H31B H 0.3660 1.0027 0.8761 0.036 Uiso 0.258(3) 1 calc PR A 1
H31C H 0.3517 0.9741 0.8098 0.036 Uiso 0.258(3) 1 calc PR A 1
C11B C 0.3541(4) 0.8867(5) 0.8629(5) 0.0346(13) Uani 0.266(4) 1 d PD A 2
H11B H 0.3406 0.8714 0.8218 0.041 Uiso 0.266(4) 1 calc PR A 2
C21B C 0.2917(3) 0.8793(5) 0.9061(4) 0.0239(6) Uiso 0.266(4) 1 d PD A 2
H21D H 0.2902 0.8248 0.9223 0.036 Uiso 0.266(4) 1 calc PR A 2
H21E H 0.2477 0.8904 0.8852 0.036 Uiso 0.266(4) 1 calc PR A 2
H21F H 0.2975 0.9178 0.9384 0.036 Uiso 0.266(4) 1 calc PR A 2
C31B C 0.3872(4) 0.9742(4) 0.8656(4) 0.0239(6) Uiso 0.266(4) 1 d PD A 2
H31D H 0.4384 0.9701 0.8696 0.036 Uiso 0.266(4) 1 calc PR A 2
H31E H 0.3678 1.0030 0.8996 0.036 Uiso 0.266(4) 1 calc PR A 2
H31F H 0.3757 1.0032 0.8293 0.036 Uiso 0.266(4) 1 calc PR A 2
C11C C 0.3591(6) 0.8994(7) 0.8774(7) 0.0346(13) Uani 0.130(4) 1 d PD A 3
H11C H 0.3717 0.9367 0.8446 0.041 Uiso 0.130(4) 1 calc PR A 3
C21C C 0.2881(5) 0.8576(8) 0.8703(6) 0.0239(6) Uiso 0.130(4) 1 d PD A 3
H21G H 0.2898 0.8216 0.8362 0.036 Uiso 0.130(4) 1 calc PR A 3
H21H H 0.2513 0.8979 0.8642 0.036 Uiso 0.130(4) 1 calc PR A 3
H21I H 0.2776 0.8266 0.9059 0.036 Uiso 0.130(4) 1 calc PR A 3
C31C C 0.3566(7) 0.9396(7) 0.9411(5) 0.0239(6) Uiso 0.130(4) 1 d PD A 3
H31G H 0.3915 0.9826 0.9432 0.036 Uiso 0.130(4) 1 calc PR A 3
H31H H 0.3670 0.8991 0.9711 0.036 Uiso 0.130(4) 1 calc PR A 3
H31I H 0.3096 0.9618 0.9481 0.036 Uiso 0.130(4) 1 calc PR A 3
C11D C 0.3595(8) 0.8988(7) 0.8749(7) 0.0346(13) Uani 0.111(4) 1 d PD A 4
H11D H 0.3105 0.8792 0.8681 0.041 Uiso 0.111(4) 1 calc PR A 4
C21D C 0.3880(9) 0.9468(9) 0.8236(6) 0.0239(6) Uiso 0.111(4) 1 d PD A 4
H21J H 0.3838 0.9153 0.7873 0.036 Uiso 0.111(4) 1 calc PR A 4
H21K H 0.4376 0.9596 0.8307 0.036 Uiso 0.111(4) 1 calc PR A 4
H21L H 0.3611 0.9965 0.8195 0.036 Uiso 0.111(4) 1 calc PR A 4
C31D C 0.3658(9) 0.9544(8) 0.9312(6) 0.0239(6) Uiso 0.111(4) 1 d PD A 4
H31J H 0.3524 0.9240 0.9664 0.036 Uiso 0.111(4) 1 calc PR A 4
H31K H 0.3345 1.0007 0.9268 0.036 Uiso 0.111(4) 1 calc PR A 4
H31L H 0.4144 0.9731 0.9353 0.036 Uiso 0.111(4) 1 calc PR A 4
C11E C 0.3556(6) 0.8960(8) 0.8854(7) 0.0346(13) Uani 0.155(4) 1 d PD A 5
H11E H 0.3613 0.9348 0.9186 0.041 Uiso 0.155(4) 1 calc PR A 5
C21E C 0.3651(6) 0.9358(7) 0.8265(5) 0.0239(6) Uiso 0.155(4) 1 d PD A 5
H21M H 0.4105 0.9637 0.8256 0.036 Uiso 0.155(4) 1 calc PR A 5
H21N H 0.3271 0.9744 0.8201 0.036 Uiso 0.155(4) 1 calc PR A 5
H21O H 0.3641 0.8951 0.7953 0.036 Uiso 0.155(4) 1 calc PR A 5
C31E C 0.2842(5) 0.8493(8) 0.8895(6) 0.0239(6) Uiso 0.155(4) 1 d PD A 5
H31M H 0.2804 0.8238 0.9283 0.036 Uiso 0.155(4) 1 calc PR A 5
H31N H 0.2826 0.8081 0.8587 0.036 Uiso 0.155(4) 1 calc PR A 5
H31O H 0.2451 0.8867 0.8841 0.036 Uiso 0.155(4) 1 calc PR A 5
C11F C 0.3587(8) 0.8997(7) 0.8838(9) 0.0346(13) Uani 0.080(3) 1 d PD A 6
H11F H 0.3218 0.8923 0.9147 0.041 Uiso 0.080(3) 1 calc PR A 6
C21F C 0.3248(9) 0.9000(10) 0.8236(7) 0.0239(6) Uiso 0.080(3) 1 d PD A 6
H21P H 0.3091 0.8457 0.8137 0.036 Uiso 0.080(3) 1 calc PR A 6
H21Q H 0.3590 0.9182 0.7941 0.036 Uiso 0.080(3) 1 calc PR A 6
H21R H 0.2843 0.9363 0.8238 0.036 Uiso 0.080(3) 1 calc PR A 6
C31F C 0.3987(10) 0.9810(7) 0.8950(9) 0.0239(6) Uiso 0.080(3) 1 d PD A 6
H31P H 0.4296 0.9753 0.9293 0.036 Uiso 0.080(3) 1 calc PR A 6
H31Q H 0.3645 1.0237 0.9023 0.036 Uiso 0.080(3) 1 calc PR A 6
H31R H 0.4270 0.9945 0.8602 0.036 Uiso 0.080(3) 1 calc PR A 6
O2 O 0.41073(6) 0.64623(7) 0.88232(6) 0.0341(3) Uani 1 1 d D A 7
C12A C 0.3608(5) 0.5927(5) 0.8523(5) 0.0353(10) Uani 0.218(3) 1 d PD A 7
H12A H 0.3635 0.5971 0.8084 0.042 Uiso 0.218(3) 1 calc PR A 7
C22A C 0.2894(4) 0.6148(6) 0.8759(6) 0.0252(6) Uiso 0.218(3) 1 d PD A 7
H22A H 0.2789 0.6707 0.8659 0.038 Uiso 0.218(3) 1 calc PR A 7
H22B H 0.2890 0.6083 0.9189 0.038 Uiso 0.218(3) 1 calc PR A 7
H22C H 0.2537 0.5798 0.8583 0.038 Uiso 0.218(3) 1 calc PR A 7
C32A C 0.3769(4) 0.5054(4) 0.8750(4) 0.0252(6) Uiso 0.218(3) 1 d PD A 7
H32A H 0.4051 0.4768 0.8455 0.038 Uiso 0.218(3) 1 calc PR A 7
H32B H 0.3325 0.4767 0.8814 0.038 Uiso 0.218(3) 1 calc PR A 7
H32C H 0.4030 0.5083 0.9122 0.038 Uiso 0.218(3) 1 calc PR A 7
C12B C 0.3512(5) 0.5924(7) 0.8782(6) 0.0353(10) Uani 0.196(5) 1 d PD A 8
H12B H 0.3543 0.5552 0.9127 0.042 Uiso 0.196(5) 1 calc PR A 8
C22B C 0.2821(4) 0.6340(8) 0.8828(6) 0.0252(6) Uiso 0.196(5) 1 d PD A 8
H22D H 0.2812 0.6668 0.9187 0.038 Uiso 0.196(5) 1 calc PR A 8
H22E H 0.2443 0.5942 0.8845 0.038 Uiso 0.196(5) 1 calc PR A 8
H22F H 0.2753 0.6685 0.8483 0.038 Uiso 0.196(5) 1 calc PR A 8
C32B C 0.3671(5) 0.5418(6) 0.8226(4) 0.0252(6) Uiso 0.196(5) 1 d PD A 8
H32D H 0.4180 0.5408 0.8156 0.038 Uiso 0.196(5) 1 calc PR A 8
H32E H 0.3434 0.5656 0.7884 0.038 Uiso 0.196(5) 1 calc PR A 8
H32F H 0.3500 0.4870 0.8284 0.038 Uiso 0.196(5) 1 calc PR A 8
C12C C 0.3533(6) 0.5900(7) 0.8705(6) 0.0353(10) Uani 0.179(4) 1 d PD A 9
H12C H 0.3613 0.5567 0.8345 0.042 Uiso 0.179(4) 1 calc PR A 9
C22C C 0.2854(5) 0.6381(8) 0.8679(6) 0.0252(6) Uiso 0.179(4) 1 d PD A 9
H22G H 0.2856 0.6719 0.8325 0.038 Uiso 0.179(4) 1 calc PR A 9
H22H H 0.2817 0.6721 0.9030 0.038 Uiso 0.179(4) 1 calc PR A 9
H22I H 0.2452 0.6015 0.8664 0.038 Uiso 0.179(4) 1 calc PR A 9
C32C C 0.3494(5) 0.5380(5) 0.9300(4) 0.0252(6) Uiso 0.179(4) 1 d PD A 9
H32G H 0.3936 0.5087 0.9353 0.038 Uiso 0.179(4) 1 calc PR A 9
H32H H 0.3104 0.4998 0.9272 0.038 Uiso 0.179(4) 1 calc PR A 9
H32I H 0.3418 0.5737 0.9637 0.038 Uiso 0.179(4) 1 calc PR A 9
C12D C 0.3575(7) 0.5852(7) 0.8700(5) 0.0353(10) Uani 0.168(3) 1 d PD A 10
H12D H 0.3084 0.6067 0.8721 0.042 Uiso 0.168(3) 1 calc PR A 10
C22D C 0.3704(6) 0.5155(6) 0.9134(5) 0.0252(6) Uiso 0.168(3) 1 d PD A 10
H22J H 0.3984 0.5347 0.9468 0.038 Uiso 0.168(3) 1 calc PR A 10
H22K H 0.3959 0.4724 0.8932 0.038 Uiso 0.168(3) 1 calc PR A 10
H22L H 0.3252 0.4951 0.9277 0.038 Uiso 0.168(3) 1 calc PR A 10
C32D C 0.3763(6) 0.5510(6) 0.8075(4) 0.0252(6) Uiso 0.168(3) 1 d PD A 10
H32J H 0.3625 0.5897 0.7771 0.038 Uiso 0.168(3) 1 calc PR A 10
H32K H 0.3511 0.5005 0.8012 0.038 Uiso 0.168(3) 1 calc PR A 10
H32L H 0.4271 0.5414 0.8052 0.038 Uiso 0.168(3) 1 calc PR A 10
C12E C 0.3509(5) 0.6042(6) 0.8550(4) 0.0353(10) Uani 0.239(3) 1 d PD A 11
H12E H 0.3359 0.6297 0.8171 0.042 Uiso 0.239(3) 1 calc PR A 11
C22E C 0.3750(4) 0.5176(4) 0.8464(4) 0.0252(6) Uiso 0.239(3) 1 d PD A 11
H22M H 0.4000 0.5128 0.8088 0.038 Uiso 0.239(3) 1 calc PR A 11
H22N H 0.3339 0.4821 0.8463 0.038 Uiso 0.239(3) 1 calc PR A 11
H22O H 0.4065 0.5024 0.8788 0.038 Uiso 0.239(3) 1 calc PR A 11
C32E C 0.2914(3) 0.6067(5) 0.9030(4) 0.0252(6) Uiso 0.239(3) 1 d PD A 11
H32M H 0.2830 0.6624 0.9149 0.038 Uiso 0.239(3) 1 calc PR A 11
H32N H 0.3061 0.5755 0.9375 0.038 Uiso 0.239(3) 1 calc PR A 11
H32O H 0.2481 0.5839 0.8868 0.038 Uiso 0.239(3) 1 calc PR A 11
N2 N 0.54081(6) 0.75655(8) 0.81253(6) 0.0202(3) Uani 1 1 d . A .
Si1 Si 0.55500(3) 0.76433(3) 0.735988(19) 0.02731(10) Uani 1 1 d . . .
C15 C 0.49857(10) 0.84447(12) 0.70330(8) 0.0395(5) Uani 1 1 d . A .
H15A H 0.5051 0.8944 0.7253 0.059 Uiso 1 1 calc R . .
H15B H 0.4491 0.8282 0.7054 0.059 Uiso 1 1 calc R . .
H15C H 0.5118 0.8528 0.6620 0.059 Uiso 1 1 calc R . .
C25 C 0.53276(12) 0.66723(12) 0.70016(8) 0.0432(5) Uani 1 1 d . A .
H25A H 0.4843 0.6524 0.7100 0.065 Uiso 1 1 calc R . .
H25B H 0.5649 0.6256 0.7143 0.065 Uiso 1 1 calc R . .
H25C H 0.5374 0.6726 0.6573 0.065 Uiso 1 1 calc R . .
C35 C 0.64856(10) 0.78967(13) 0.71984(8) 0.0396(5) Uani 1 1 d . A .
H35A H 0.6792 0.7473 0.7352 0.059 Uiso 1 1 calc R . .
H35B H 0.6606 0.8407 0.7387 0.059 Uiso 1 1 calc R . .
H35C H 0.6551 0.7944 0.6771 0.059 Uiso 1 1 calc R . .
N3 N 0.66724(7) 0.70907(8) 0.86238(6) 0.0210(3) Uani 1 1 d . A .
Si2 Si 0.66201(3) 0.60213(3) 0.85697(2) 0.02875(11) Uani 1 1 d . . .
C16 C 0.69782(11) 0.55590(12) 0.92557(9) 0.0445(5) Uani 1 1 d . A .
H16A H 0.6649 0.5649 0.9582 0.067 Uiso 1 1 calc R . .
H16B H 0.7433 0.5803 0.9351 0.067 Uiso 1 1 calc R . .
H16C H 0.7040 0.4982 0.9195 0.067 Uiso 1 1 calc R . .
C26 C 0.70901(11) 0.56767(12) 0.78910(9) 0.0425(5) Uani 1 1 d . A .
H26A H 0.7599 0.5714 0.7954 0.064 Uiso 1 1 calc R . .
H26B H 0.6955 0.6016 0.7557 0.064 Uiso 1 1 calc R . .
H26C H 0.6962 0.5120 0.7807 0.064 Uiso 1 1 calc R . .
C36 C 0.57035(10) 0.56425(10) 0.85013(9) 0.0376(4) Uani 1 1 d . A .
H36A H 0.5490 0.5857 0.8141 0.056 Uiso 1 1 calc R . .
H36B H 0.5429 0.5815 0.8844 0.056 Uiso 1 1 calc R . .
H36C H 0.5709 0.5056 0.8483 0.056 Uiso 1 1 calc R . .
Si3 Si 0.75140(2) 0.75599(3) 0.87326(2) 0.02575(10) Uani 1 1 d . . .
C17 C 0.82399(9) 0.68400(12) 0.85682(9) 0.0397(5) Uani 1 1 d . A .
H17A H 0.8247 0.6724 0.8145 0.060 Uiso 1 1 calc R . .
H17B H 0.8163 0.6342 0.8788 0.060 Uiso 1 1 calc R . .
H17C H 0.8691 0.7076 0.8685 0.060 Uiso 1 1 calc R . .
C27 C 0.76249(10) 0.78848(14) 0.95125(8) 0.0424(5) Uani 1 1 d . A .
H27A H 0.7598 0.7417 0.9772 0.064 Uiso 1 1 calc R . .
H27B H 0.7251 0.8265 0.9616 0.064 Uiso 1 1 calc R . .
H27C H 0.8084 0.8144 0.9560 0.064 Uiso 1 1 calc R . .
C37 C 0.77222(9) 0.84219(11) 0.82430(9) 0.0381(4) Uani 1 1 d . A .
H37A H 0.7332 0.8806 0.8251 0.057 Uiso 1 1 calc R . .
H37B H 0.7791 0.8229 0.7839 0.057 Uiso 1 1 calc R . .
H37C H 0.8153 0.8685 0.8381 0.057 Uiso 1 1 calc R . .
N4 N 0.54106(6) 0.73621(8) 0.92141(6) 0.0229(3) Uani 1 1 d . A .
Si4 Si 0.53120(3) 0.72364(4) 0.99548(2) 0.04218(15) Uani 1 1 d . . .
C18 C 0.61473(11) 0.72846(18) 1.03809(9) 0.0636(7) Uani 1 1 d . A .
H18A H 0.6347 0.7825 1.0351 0.095 Uiso 1 1 calc R . .
H18B H 0.6482 0.6895 1.0221 0.095 Uiso 1 1 calc R . .
H18C H 0.6053 0.7160 1.0796 0.095 Uiso 1 1 calc R . .
C28 C 0.47068(13) 0.8021(2) 1.02470(11) 0.0809(10) Uani 1 1 d . A .
H28A H 0.4248 0.7973 1.0053 0.121 Uiso 1 1 calc R . .
H28B H 0.4905 0.8552 1.0168 0.121 Uiso 1 1 calc R . .
H28C H 0.4650 0.7949 1.0673 0.121 Uiso 1 1 calc R . .
C38 C 0.49077(17) 0.62332(19) 1.01078(12) 0.0906(11) Uani 1 1 d . A .
H38A H 0.5232 0.5809 0.9983 0.136 Uiso 1 1 calc R . .
H38B H 0.4465 0.6184 0.9889 0.136 Uiso 1 1 calc R . .
H38C H 0.4814 0.6182 1.0531 0.136 Uiso 1 1 calc R . .
O3 O 0.62569(6) 0.84738(7) 0.87660(5) 0.0285(3) Uani 1 1 d . A .
C13 C 0.58076(10) 0.91696(11) 0.88964(11) 0.0450(6) Uani 1 1 d . . .
H13 H 0.5309 0.8990 0.8945 0.054 Uiso 1 1 calc R A .
C23 C 0.58599(14) 0.97296(13) 0.83817(13) 0.0683(8) Uani 1 1 d . A .
H23A H 0.5710 0.9452 0.8022 0.102 Uiso 1 1 calc R . .
H23B H 0.6348 0.9908 0.8337 0.102 Uiso 1 1 calc R . .
H23C H 0.5556 1.0195 0.8449 0.102 Uiso 1 1 calc R . .
C33 C 0.60690(14) 0.95285(14) 0.94659(13) 0.0734(8) Uani 1 1 d . A .
H33A H 0.6560 0.9696 0.9419 0.110 Uiso 1 1 calc R . .
H33B H 0.6037 0.9128 0.9781 0.110 Uiso 1 1 calc R . .
H33C H 0.5780 0.9995 0.9568 0.110 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'
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 O1 102.29(7) . . ?
N1 Mo1 O2 100.06(7) . . ?
O1 Mo1 O2 113.20(6) . . ?
N4 P1 O3 114.72(7) . . ?
N4 P1 N2 101.64(7) . . ?
O3 P1 N2 109.09(7) . . ?
N4 P1 N3 119.77(7) . . ?
O3 P1 N3 98.23(6) . . ?
N2 P1 N3 113.59(7) . . ?
C11A O1 Mo1 126.1(4) . . ?
O1 C11A C21A 107.4(7) . . ?
O1 C11A C31A 103.8(6) . . ?
C21A C11A C31A 108.7(7) . . ?
O1 C11A H11A 112.1 . . ?
C21A C11A H11A 112.1 . . ?
C31A C11A H11A 112.1 . . ?
C11A C21A H21A 109.5 . . ?
C11A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C11A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C11A C31A H31A 109.5 . . ?
C11A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C11A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C21B C11B C31B 110.7(7) . . ?
C21B C11B H11B 111.9 . . ?
C31B C11B H11B 111.9 . . ?
C11B C21B H21D 109.5 . . ?
C11B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C11B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C11B C31B H31D 109.5 . . ?
C11B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C11B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C21C C11C C31C 105.2(9) . . ?
C21C C11C H11C 114.7 . . ?
C31C C11C H11C 114.7 . . ?
C11C C21C H21G 109.5 . . ?
C11C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
C11C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C11C C31C H31G 109.5 . . ?
C11C C31C H31H 109.5 . . ?
H31G C31C H31H 109.5 . . ?
C11C C31C H31I 109.5 . . ?
H31G C31C H31I 109.5 . . ?
H31H C31C H31I 109.5 . . ?
C21D C11D C31D 106.4(10) . . ?
C21D C11D H11D 112.8 . . ?
C31D C11D H11D 112.8 . . ?
C11D C21D H21J 109.5 . . ?
C11D C21D H21K 109.5 . . ?
H21J C21D H21K 109.5 . . ?
C11D C21D H21L 109.5 . . ?
H21J C21D H21L 109.5 . . ?
H21K C21D H21L 109.5 . . ?
C11D C31D H31J 109.5 . . ?
C11D C31D H31K 109.5 . . ?
H31J C31D H31K 109.5 . . ?
C11D C31D H31L 109.5 . . ?
H31J C31D H31L 109.5 . . ?
H31K C31D H31L 109.5 . . ?
C21E C11E C31E 112.1(10) . . ?
C21E C11E H11E 111.8 . . ?
C31E C11E H11E 111.8 . . ?
C11E C21E H21M 109.5 . . ?
C11E C21E H21N 109.5 . . ?
H21M C21E H21N 109.5 . . ?
C11E C21E H21O 109.5 . . ?
H21M C21E H21O 109.5 . . ?
H21N C21E H21O 109.5 . . ?
C11E C31E H31M 109.5 . . ?
C11E C31E H31N 109.5 . . ?
H31M C31E H31N 109.5 . . ?
C11E C31E H31O 109.5 . . ?
H31M C31E H31O 109.5 . . ?
H31N C31E H31O 109.5 . . ?
C21F C11F C31F 110.4(11) . . ?
C21F C11F H11F 109.5 . . ?
C31F C11F H11F 109.5 . . ?
C11F C21F H21P 109.5 . . ?
C11F C21F H21Q 109.5 . . ?
H21P C21F H21Q 109.5 . . ?
C11F C21F H21R 109.5 . . ?
H21P C21F H21R 109.5 . . ?
H21Q C21F H21R 109.5 . . ?
C11F C31F H31P 109.5 . . ?
C11F C31F H31Q 109.5 . . ?
H31P C31F H31Q 109.5 . . ?
C11F C31F H31R 109.5 . . ?
H31P C31F H31R 109.5 . . ?
H31Q C31F H31R 109.5 . . ?
C12A O2 Mo1 122.9(4) . . ?
O2 C12A C22A 105.6(7) . . ?
O2 C12A C32A 106.6(6) . . ?
C22A C12A C32A 106.6(8) . . ?
O2 C12A H12A 112.5 . . ?
C22A C12A H12A 112.5 . . ?
C32A C12A H12A 112.5 . . ?
C12A C22A H22A 109.5 . . ?
C12A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C12A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C12A C32A H32A 109.5 . . ?
C12A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C12A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C22B C12B C32B 118.9(9) . . ?
C22B C12B H12B 106.7 . . ?
C32B C12B H12B 106.7 . . ?
C12B C22B H22D 109.5 . . ?
C12B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C12B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C12B C32B H32D 109.5 . . ?
C12B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C12B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C22C C12C C32C 106.3(8) . . ?
C22C C12C H12C 113.1 . . ?
C32C C12C H12C 113.1 . . ?
C12C C22C H22G 109.5 . . ?
C12C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C12C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C12C C32C H32G 109.5 . . ?
C12C C32C H32H 109.5 . . ?
H32G C32C H32H 109.5 . . ?
C12C C32C H32I 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
C22D C12D C32D 105.4(9) . . ?
C22D C12D H12D 112.8 . . ?
C32D C12D H12D 112.8 . . ?
C12D C22D H22J 109.5 . . ?
C12D C22D H22K 109.5 . . ?
H22J C22D H22K 109.5 . . ?
C12D C22D H22L 109.5 . . ?
H22J C22D H22L 109.5 . . ?
H22K C22D H22L 109.5 . . ?
C12D C32D H32J 109.5 . . ?
C12D C32D H32K 109.5 . . ?
H32J C32D H32K 109.5 . . ?
C12D C32D H32L 109.5 . . ?
H32J C32D H32L 109.5 . . ?
H32K C32D H32L 109.5 . . ?
C22E C12E C32E 109.2(7) . . ?
C22E C12E H12E 112.3 . . ?
C32E C12E H12E 112.3 . . ?
C12E C22E H22M 109.5 . . ?
C12E C22E H22N 109.5 . . ?
H22M C22E H22N 109.5 . . ?
C12E C22E H22O 109.5 . . ?
H22M C22E H22O 109.5 . . ?
H22N C22E H22O 109.5 . . ?
C12E C32E H32M 109.5 . . ?
C12E C32E H32N 109.5 . . ?
H32M C32E H32N 109.5 . . ?
C12E C32E H32O 109.5 . . ?
H32M C32E H32O 109.5 . . ?
H32N C32E H32O 109.5 . . ?
P1 N2 Si1 134.03(8) . . ?
P1 N2 Mo1 103.04(7) . . ?
Si1 N2 Mo1 122.92(7) . . ?
N2 Si1 C25 109.34(8) . . ?
N2 Si1 C35 110.88(7) . . ?
C25 Si1 C35 109.17(10) . . ?
N2 Si1 C15 110.85(8) . . ?
C25 Si1 C15 108.63(10) . . ?
C35 Si1 C15 107.92(9) . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P1 N3 Si2 117.91(8) . . ?
P1 N3 Si3 121.38(8) . . ?
Si2 N3 Si3 119.50(7) . . ?
N3 Si2 C36 113.34(7) . . ?
N3 Si2 C16 109.55(8) . . ?
C36 Si2 C16 105.72(10) . . ?
N3 Si2 C26 109.64(8) . . ?
C36 Si2 C26 105.93(10) . . ?
C16 Si2 C26 112.64(10) . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 Si3 C37 116.37(8) . . ?
N3 Si3 C27 110.97(8) . . ?
C37 Si3 C27 108.53(10) . . ?
N3 Si3 C17 110.49(8) . . ?
C37 Si3 C17 102.78(9) . . ?
C27 Si3 C17 107.05(9) . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P1 N4 Si4 145.49(9) . . ?
P1 N4 Mo1 88.57(6) . . ?
Si4 N4 Mo1 125.22(7) . . ?
N4 Si4 C18 114.39(9) . . ?
N4 Si4 C28 109.39(10) . . ?
C18 Si4 C28 108.16(12) . . ?
N4 Si4 C38 109.74(10) . . ?
C18 Si4 C38 107.01(13) . . ?
C28 Si4 C38 107.95(16) . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 O3 P1 120.85(11) . . ?
O3 C13 C23 107.27(17) . . ?
O3 C13 C33 107.12(17) . . ?
C23 C13 C33 113.4(2) . . ?
O3 C13 H13 109.6 . . ?
C23 C13 H13 109.6 . . ?
C33 C13 H13 109.6 . . ?
C13 C23 H23A 109.5 . . ?
C13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C33 H33A 109.5 . . ?
C13 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C13 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 Mo11 0.996(15) . ?
Mo1 N1 1.6628(15) . ?
Mo1 O1 1.8738(12) . ?
Mo1 O2 1.8828(12) . ?
Mo11 O1 1.624(13) . ?
Mo11 O2 1.810(13) . ?
P1 N4 1.5597(14) . ?
P1 O3 1.5961(12) . ?
P1 N2 1.6544(13) . ?
P1 N3 1.6582(13) . ?
O1 C11A 1.459(6) . ?
C11A C21A 1.544(9) . ?
C11A C31A 1.567(9) . ?
C11A H11A 1.0000 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C11B C21B 1.545(9) . ?
C11B C31B 1.590(9) . ?
C11B H11B 1.0000 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C11C C21C 1.527(10) . ?
C11C C31C 1.593(10) . ?
C11C H11C 1.0000 . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
C31C H31G 0.9800 . ?
C31C H31H 0.9800 . ?
C31C H31I 0.9800 . ?
C11D C21D 1.514(11) . ?
C11D C31D 1.584(10) . ?
C11D H11D 1.0000 . ?
C21D H21J 0.9800 . ?
C21D H21K 0.9800 . ?
C21D H21L 0.9800 . ?
C31D H31J 0.9800 . ?
C31D H31K 0.9800 . ?
C31D H31L 0.9800 . ?
C11E C21E 1.503(10) . ?
C11E C31E 1.568(11) . ?
C11E H11E 1.0000 . ?
C21E H21M 0.9800 . ?
C21E H21N 0.9800 . ?
C21E H21O 0.9800 . ?
C31E H31M 0.9800 . ?
C31E H31N 0.9800 . ?
C31E H31O 0.9800 . ?
C11F C21F 1.511(11) . ?
C11F C31F 1.575(10) . ?
C11F H11F 1.0000 . ?
C21F H21P 0.9800 . ?
C21F H21Q 0.9800 . ?
C21F H21R 0.9800 . ?
C31F H31P 0.9800 . ?
C31F H31Q 0.9800 . ?
C31F H31R 0.9800 . ?
O2 C12A 1.471(7) . ?
C12A C22A 1.505(9) . ?
C12A C32A 1.575(9) . ?
C12A H12A 1.0000 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C12B C22B 1.489(9) . ?
C12B C32B 1.548(9) . ?
C12B H12B 1.0000 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C12C C22C 1.521(10) . ?
C12C C32C 1.606(10) . ?
C12C H12C 1.0000 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
C12D C22D 1.545(11) . ?
C12D C32D 1.569(10) . ?
C12D H12D 1.0000 . ?
C22D H22J 0.9800 . ?
C22D H22K 0.9800 . ?
C22D H22L 0.9800 . ?
C32D H32J 0.9800 . ?
C32D H32K 0.9800 . ?
C32D H32L 0.9800 . ?
C12E C22E 1.528(10) . ?
C12E C32E 1.571(9) . ?
C12E H12E 1.0000 . ?
C22E H22M 0.9800 . ?
C22E H22N 0.9800 . ?
C22E H22O 0.9800 . ?
C32E H32M 0.9800 . ?
C32E H32N 0.9800 . ?
C32E H32O 0.9800 . ?
N2 Si1 1.7615(14) . ?
Si1 C25 1.861(2) . ?
Si1 C35 1.864(2) . ?
Si1 C15 1.8678(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N3 Si2 1.7915(14) . ?
N3 Si3 1.7982(14) . ?
Si2 C36 1.8601(19) . ?
Si2 C16 1.865(2) . ?
Si2 C26 1.870(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Si3 C37 1.860(2) . ?
Si3 C27 1.8617(19) . ?
Si3 C17 1.8672(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N4 Si4 1.7031(15) . ?
Si4 C18 1.861(2) . ?
Si4 C28 1.864(3) . ?
Si4 C38 1.874(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O3 C13 1.472(2) . ?
C13 C23 1.499(3) . ?
C13 C33 1.508(3) . ?
C13 H13 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C37 H37A O3 0.98 2.42 3.029(2) 119.9 .
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
N1 Mo1 O1 C11A 13.8(5) . . . . ?
O2 Mo1 O1 C11A -92.9(5) . . . . ?
Mo1 O1 C11A C21A 133.5(5) . . . . ?
Mo1 O1 C11A C31A -111.4(7) . . . . ?
N1 Mo1 O2 C12A 2.2(6) . . . . ?
O1 Mo1 O2 C12A 110.4(5) . . . . ?
Mo1 O2 C12A C22A -96.1(8) . . . . ?
Mo1 O2 C12A C32A 150.9(5) . . . . ?
N4 P1 N2 Si1 -172.40(11) . . . . ?
O3 P1 N2 Si1 66.06(12) . . . . ?
N3 P1 N2 Si1 -42.38(13) . . . . ?
N4 P1 N2 Mo1 8.89(8) . . . . ?
O3 P1 N2 Mo1 -112.64(6) . . . . ?
N3 P1 N2 Mo1 138.92(6) . . . . ?
N1 Mo1 N2 P1 178.86(7) . . . . ?
O1 Mo1 N2 P1 71.78(7) . . . . ?
O2 Mo1 N2 P1 -73.67(8) . . . . ?
N1 Mo1 N2 Si1 -0.03(10) . . . . ?
O1 Mo1 N2 Si1 -107.11(8) . . . . ?
O2 Mo1 N2 Si1 107.44(8) . . . . ?
P1 N2 Si1 C25 114.63(12) . . . . ?
Mo1 N2 Si1 C25 -66.88(11) . . . . ?
P1 N2 Si1 C35 -5.80(14) . . . . ?
Mo1 N2 Si1 C35 172.69(9) . . . . ?
P1 N2 Si1 C15 -125.64(12) . . . . ?
Mo1 N2 Si1 C15 52.85(11) . . . . ?
N4 P1 N3 Si2 52.48(11) . . . . ?
O3 P1 N3 Si2 177.19(8) . . . . ?
N2 P1 N3 Si2 -67.75(10) . . . . ?
Mo1 P1 N3 Si2 -23.43(12) . . . . ?
N4 P1 N3 Si3 -114.89(9) . . . . ?
O3 P1 N3 Si3 9.82(10) . . . . ?
N2 P1 N3 Si3 124.89(8) . . . . ?
Mo1 P1 N3 Si3 169.21(4) . . . . ?
P1 N3 Si2 C36 9.06(12) . . . . ?
Si3 N3 Si2 C36 176.67(9) . . . . ?
P1 N3 Si2 C16 -108.73(10) . . . . ?
Si3 N3 Si2 C16 58.88(11) . . . . ?
P1 N3 Si2 C26 127.19(10) . . . . ?
Si3 N3 Si2 C26 -65.21(11) . . . . ?
P1 N3 Si3 C37 -60.75(12) . . . . ?
Si2 N3 Si3 C37 132.09(10) . . . . ?
P1 N3 Si3 C27 64.00(12) . . . . ?
Si2 N3 Si3 C27 -103.17(10) . . . . ?
P1 N3 Si3 C17 -177.41(9) . . . . ?
Si2 N3 Si3 C17 15.42(11) . . . . ?
O3 P1 N4 Si4 -58.67(17) . . . . ?
N2 P1 N4 Si4 -176.20(15) . . . . ?
N3 P1 N4 Si4 57.74(18) . . . . ?
Mo1 P1 N4 Si4 -169.10(18) . . . . ?
O3 P1 N4 Mo1 110.44(6) . . . . ?
N2 P1 N4 Mo1 -7.10(6) . . . . ?
N3 P1 N4 Mo1 -133.15(6) . . . . ?
N1 Mo1 N4 P1 22.5(2) . . . . ?
O1 Mo1 N4 P1 -110.78(6) . . . . ?
O2 Mo1 N4 P1 135.94(6) . . . . ?
N1 Mo1 N4 Si4 -165.05(18) . . . . ?
O1 Mo1 N4 Si4 61.69(9) . . . . ?
O2 Mo1 N4 Si4 -51.59(9) . . . . ?
P1 N4 Si4 C18 -9.4(2) . . . . ?
Mo1 N4 Si4 C18 -176.06(11) . . . . ?
P1 N4 Si4 C28 112.05(18) . . . . ?
Mo1 N4 Si4 C28 -54.57(13) . . . . ?
P1 N4 Si4 C38 -129.69(18) . . . . ?
Mo1 N4 Si4 C38 63.68(14) . . . . ?
Mo1 Mo11 Si4 N4 20.0(14) . . . . ?
N4 P1 O3 C13 -47.15(16) . . . . ?
N2 P1 O3 C13 66.07(15) . . . . ?
N3 P1 O3 C13 -175.38(14) . . . . ?
P1 O3 C13 C23 -117.85(16) . . . . ?
P1 O3 C13 C33 120.05(16) . . . . ?
