#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/24/1512467.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_1512467
loop_
_publ_author_name
'Janusz Szklarzewicz'
'Katarzyna Stadnicka'
_publ_section_title
;
 Endiol ligand formation from 2-pyridinecarboxaldehyde on a Mo(IV) centre.
 The X-ray crystal structure and properties of the Mo(IV) binuclear
 complex
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              131
_journal_page_last               136
_journal_paper_doi               10.1016/j.ica.2012.06.036
_journal_volume                  392
_journal_year                    2012
_chemical_formula_sum            'C114 H102 Mo2 N8 O11 P4'
_chemical_formula_weight         2075.80
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.7436(6)
_cell_angle_beta                 105.8746(7)
_cell_angle_gamma                108.0352(6)
_cell_formula_units_Z            2
_cell_length_a                   12.2491(2)
_cell_length_b                   15.3704(3)
_cell_length_c                   16.5693(3)
_cell_measurement_reflns_used    8340
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2628.12(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (ALTOMARE et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ and ο scans to fill Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18485
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.9277
_exptl_absorpt_correction_T_min  0.8339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         11919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0665P)²+2.1169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                9021
_reflns_number_total             11919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-131-136.cif
_cod_data_source_block           Sz05-3
_cod_original_cell_volume        2628.12(8)
_cod_database_code               1512467
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo -0.38996(3) -0.127094(19) 0.343764(17) 0.04257(10) Uani 1 1 d .
O1 O -0.2669(2) -0.15067(19) 0.33287(17) 0.0613(6) Uani 1 1 d .
C1 C -0.3684(3) -0.0205(2) 0.2780(2) 0.0462(7) Uani 1 1 d .
N1 N -0.3589(3) 0.0293(2) 0.2377(2) 0.0633(8) Uani 1 1 d .
C2 C -0.4295(3) -0.2262(3) 0.4156(2) 0.0528(8) Uani 1 1 d .
N2 N -0.4444(4) -0.2753(3) 0.4560(2) 0.0773(10) Uani 1 1 d .
C3 C -0.5391(4) -0.2293(3) 0.2163(3) 0.0667(10) Uani 1 1 d .
N3 N -0.6148(5) -0.2805(3) 0.1455(3) 0.1176(18) Uani 1 1 d .
N4 N -0.2682(2) -0.00656(18) 0.47833(16) 0.0411(5) Uani 1 1 d .
C4 C -0.3233(3) 0.0375(2) 0.52709(19) 0.0395(6) Uani 1 1 d .
C5 C -0.2513(3) 0.1163(2) 0.6113(2) 0.0479(7) Uani 1 1 d .
H5 H -0.2891 0.1471 0.6439 0.057 Uiso 1 1 calc R
C6 C -0.1237(3) 0.1482(3) 0.6458(2) 0.0532(8) Uani 1 1 d .
H6 H -0.0747 0.2011 0.7017 0.064 Uiso 1 1 calc R
C7 C -0.0686(3) 0.1015(3) 0.5972(2) 0.0552(8) Uani 1 1 d .
H7 H 0.0173 0.1213 0.6203 0.066 Uiso 1 1 calc R
C8 C -0.1430(3) 0.0258(3) 0.5149(2) 0.0503(8) Uani 1 1 d .
H8 H -0.1057 -0.0053 0.4820 0.060 Uiso 1 1 calc R
C9 C -0.4600(3) -0.0080(2) 0.47972(19) 0.0416(6) Uani 1 1 d .
O2 O -0.50107(19) -0.07231(15) 0.39333(13) 0.0447(5) Uani 1 1 d .
P2 P -0.19038(7) 0.79153(5) 0.88701(5) 0.03978(17) Uani 1 1 d .
C11 C -0.3051(3) 0.6651(2) 0.8366(2) 0.0433(7) Uani 1 1 d .
C12 C -0.4003(3) 0.6260(2) 0.7516(2) 0.0489(7) Uani 1 1 d .
H12 H -0.4121 0.6667 0.7207 0.059 Uiso 1 1 calc R
C13 C -0.4781(3) 0.5254(3) 0.7130(2) 0.0567(9) Uani 1 1 d .
H13 H -0.5416 0.4987 0.6555 0.068 Uiso 1 1 calc R
C14 C -0.4625(3) 0.4649(2) 0.7585(3) 0.0576(9) Uani 1 1 d .
H14 H -0.5151 0.3975 0.7317 0.069 Uiso 1 1 calc R
C15 C -0.3690(4) 0.5040(3) 0.8439(3) 0.0665(10) Uani 1 1 d .
H15 H -0.3585 0.4628 0.8746 0.080 Uiso 1 1 calc R
C16 C -0.2912(4) 0.6034(2) 0.8837(2) 0.0586(9) Uani 1 1 d .
H16 H -0.2294 0.6299 0.9419 0.070 Uiso 1 1 calc R
C21 C -0.1655(3) 0.8362(2) 1.00552(19) 0.0423(6) Uani 1 1 d .
C22 C -0.0485(3) 0.8757(2) 1.0737(2) 0.0519(8) Uani 1 1 d .
H22 H 0.0209 0.8821 1.0591 0.062 Uiso 1 1 calc R
C23 C -0.0346(4) 0.9057(3) 1.1641(2) 0.0661(10) Uani 1 1 d .
H23 H 0.0439 0.9309 1.2102 0.079 Uiso 1 1 calc R
C24 C -0.1369(4) 0.8982(3) 1.1855(2) 0.0675(11) Uani 1 1 d .
H24 H -0.1271 0.9192 1.2462 0.081 Uiso 1 1 calc R
C25 C -0.2528(4) 0.8603(3) 1.1184(2) 0.0593(9) Uani 1 1 d .
H25 H -0.3213 0.8562 1.1338 0.071 Uiso 1 1 calc R
C26 C -0.2688(3) 0.8280(2) 1.0281(2) 0.0508(8) Uani 1 1 d .
H26 H -0.3481 0.8009 0.9825 0.061 Uiso 1 1 calc R
C31 C -0.0461(3) 0.7957(2) 0.8780(2) 0.0448(7) Uani 1 1 d .
C32 C 0.0214(3) 0.8650(3) 0.8526(3) 0.0559(8) Uani 1 1 d .
H32 H -0.0104 0.9078 0.8356 0.067 Uiso 1 1 calc R
C33 C 0.1361(4) 0.8716(3) 0.8523(3) 0.0714(11) Uani 1 1 d .
H33 H 0.1805 0.9182 0.8342 0.086 Uiso 1 1 calc R
C34 C 0.1849(4) 0.8106(3) 0.8781(3) 0.0724(11) Uani 1 1 d .
H34 H 0.2631 0.8163 0.8788 0.087 Uiso 1 1 calc R
C35 C 0.1189(4) 0.7414(4) 0.9028(4) 0.0865(14) Uani 1 1 d .
H35 H 0.1522 0.6996 0.9205 0.104 Uiso 1 1 calc R
C36 C 0.0022(4) 0.7322(3) 0.9019(3) 0.0738(11) Uani 1 1 d .
H36 H -0.0433 0.6832 0.9174 0.089 Uiso 1 1 calc R
C41 C -0.2438(3) 0.8647(2) 0.8319(2) 0.0446(7) Uani 1 1 d .
C42 C -0.2713(3) 0.9399(2) 0.8782(2) 0.0537(8) Uani 1 1 d .
H42 H -0.2592 0.9545 0.9391 0.064 Uiso 1 1 calc R
C43 C -0.3167(4) 0.9927(3) 0.8329(3) 0.0690(10) Uani 1 1 d .
H43 H -0.3355 1.0427 0.8635 0.083 Uiso 1 1 calc R
C44 C -0.3343(3) 0.9716(3) 0.7424(3) 0.0682(11) Uani 1 1 d .
H44 H -0.3660 1.0069 0.7122 0.082 Uiso 1 1 calc R
C45 C -0.3051(3) 0.8987(3) 0.6975(3) 0.0620(9) Uani 1 1 d .
H45 H -0.3157 0.8854 0.6370 0.074 Uiso 1 1 calc R
C46 C -0.2603(3) 0.8450(3) 0.7410(2) 0.0526(8) Uani 1 1 d .
H46 H -0.2409 0.7956 0.7099 0.063 Uiso 1 1 calc R
P3 P 0.13880(8) 0.46192(6) 0.66077(6) 0.04628(19) Uani 1 1 d .
C51 C 0.0818(3) 0.3516(2) 0.5604(2) 0.0438(7) Uani 1 1 d .
C52 C 0.1630(3) 0.3126(2) 0.5384(2) 0.0519(8) Uani 1 1 d .
H52 H 0.2478 0.3443 0.5750 0.062 Uiso 1 1 calc R
C53 C 0.1175(4) 0.2267(3) 0.4621(3) 0.0654(10) Uani 1 1 d .
H53 H 0.1716 0.2005 0.4472 0.079 Uiso 1 1 calc R
C54 C -0.0083(4) 0.1798(3) 0.4080(3) 0.0696(11) Uani 1 1 d .
H54 H -0.0389 0.1214 0.3571 0.084 Uiso 1 1 calc R
C55 C -0.0881(4) 0.2188(3) 0.4289(3) 0.0703(11) Uani 1 1 d .
H55 H -0.1725 0.1874 0.3913 0.084 Uiso 1 1 calc R
C56 C -0.0447(3) 0.3041(3) 0.5049(2) 0.0567(8) Uani 1 1 d .
H56 H -0.0996 0.3299 0.5191 0.068 Uiso 1 1 calc R
C61 C 0.2165(4) 0.4439(3) 0.7595(2) 0.0585(9) Uani 1 1 d .
C62 C 0.2389(3) 0.3606(3) 0.7542(2) 0.0545(8) Uani 1 1 d .
H62 H 0.2107 0.3098 0.6977 0.065 Uiso 1 1 calc R
C63 C 0.3034(4) 0.3519(3) 0.8327(3) 0.0679(10) Uani 1 1 d .
H63 H 0.3198 0.2960 0.8282 0.081 Uiso 1 1 calc R
C64 C 0.3423(5) 0.4239(4) 0.9152(3) 0.0931(15) Uani 1 1 d .
H64 H 0.3826 0.4164 0.9676 0.112 Uiso 1 1 calc R
C65 C 0.3226(8) 0.5070(5) 0.9217(3) 0.150(3) Uani 1 1 d .
H65 H 0.3515 0.5572 0.9787 0.180 Uiso 1 1 calc R
C66 C 0.2594(7) 0.5183(5) 0.8437(3) 0.135(3) Uani 1 1 d .
H66 H 0.2464 0.5757 0.8488 0.162 Uiso 1 1 calc R
C71 C 0.2413(3) 0.5664(2) 0.6494(3) 0.0554(8) Uani 1 1 d .
C72 C 0.2608(3) 0.5567(3) 0.5698(3) 0.0634(9) Uani 1 1 d .
H72 H 0.2252 0.4945 0.5227 0.076 Uiso 1 1 calc R
C73 C 0.3329(4) 0.6392(4) 0.5597(4) 0.0854(14) Uani 1 1 d .
H73 H 0.3464 0.6318 0.5061 0.102 Uiso 1 1 calc R
C74 C 0.3837(4) 0.7300(4) 0.6267(5) 0.103(2) Uani 1 1 d .
H74 H 0.4300 0.7851 0.6184 0.124 Uiso 1 1 calc R
C75 C 0.3680(5) 0.7416(3) 0.7054(6) 0.120(2) Uani 1 1 d .
H75 H 0.4041 0.8048 0.7512 0.144 Uiso 1 1 calc R
C76 C 0.2980(5) 0.6601(3) 0.7200(4) 0.1060(19) Uani 1 1 d .
H76 H 0.2897 0.6685 0.7754 0.127 Uiso 1 1 calc R
C81 C 0.0104(3) 0.4872(3) 0.6751(2) 0.0531(8) Uani 1 1 d .
C82 C -0.0138(4) 0.5635(3) 0.6569(2) 0.0594(9) Uani 1 1 d .
H82 H 0.0395 0.6055 0.6397 0.071 Uiso 1 1 calc R
C83 C -0.1171(4) 0.5772(4) 0.6642(3) 0.0775(12) Uani 1 1 d .
H83 H -0.1322 0.6296 0.6537 0.093 Uiso 1 1 calc R
C84 C -0.1971(5) 0.5144(4) 0.6869(3) 0.0912(15) Uani 1 1 d .
H84 H -0.2676 0.5234 0.6905 0.109 Uiso 1 1 calc R
C85 C -0.1756(5) 0.4391(4) 0.7043(4) 0.1048(18) Uani 1 1 d .
H85 H -0.2314 0.3962 0.7192 0.126 Uiso 1 1 calc R
C86 C -0.0701(5) 0.4257(4) 0.6997(4) 0.0893(15) Uani 1 1 d .
H86 H -0.0540 0.3750 0.7134 0.107 Uiso 1 1 calc R
O1W O 0.3924(4) 0.3989(3) 0.4568(2) 0.0988(10) Uani 1 1 d .
O2W O 0.5848(5) 0.2443(5) 0.0164(4) 0.119(2) Uani 0.65 1 d P
O3W O 0.4680(15) 0.0373(9) -0.0411(8) 0.124(5) Uani 0.45 1 d P
O4W O 0.5305(13) 0.1183(12) -0.0493(7) 0.133(5) Uani 0.40 1 d P
O5AW O 0.496(5) 0.000(4) 0.046(4) 0.109(16) Uiso 0.10 1 d P
O5BW O 0.531(7) -0.073(5) 0.043(4) 0.092(17) Uiso 0.10 1 d P
O6W O 0.113(2) 0.695(2) 0.1202(18) 0.138(10) Uani 0.23 1 d P
O7W O 0.1262(18) 0.604(2) 0.0363(16) 0.132(9) Uani 0.20 1 d P
O8AW O 0.040(3) 0.578(3) 0.059(2) 0.095(8) Uiso 0.12 1 d P
O8BW O 0.050(4) 0.523(4) 0.016(4) 0.095(15) Uiso 0.07 1 d P
O9W O 0.013(4) 0.654(2) 0.1030(17) 0.134(10) Uani 0.18 1 d P
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'
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'
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
O1 Mo1 O2 163.65(10) . .
O1 Mo1 C3 102.37(15) . .
O2 Mo1 C3 93.93(13) . .
O1 Mo1 C1 94.58(12) . .
O2 Mo1 C1 87.90(10) . .
C3 Mo1 C1 85.33(13) . .
O1 Mo1 C2 93.20(13) . .
O2 Mo1 C2 84.15(11) . .
C3 Mo1 C2 94.67(14) . .
C1 Mo1 C2 172.03(12) . .
O1 Mo1 N4 90.89(11) . .
O2 Mo1 N4 72.90(8) . .
C3 Mo1 N4 166.43(13) . .
C1 Mo1 N4 90.82(10) . .
C2 Mo1 N4 87.35(11) . .
N1 C1 Mo1 174.8(3) . .
N2 C2 Mo1 176.8(3) . .
N3 C3 Mo1 175.5(4) . .
C8 N4 C4 118.4(3) . .
C8 N4 Mo1 124.0(2) . .
C4 N4 Mo1 117.60(19) . .
N4 C4 C5 120.5(3) . .
N4 C4 C9 112.0(2) . .
C5 C4 C9 127.5(3) . .
C6 C5 C4 119.4(3) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C5 C6 C7 119.8(3) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C8 C7 C6 118.4(3) . .
C8 C7 H7 120.8 . .
C6 C7 H7 120.8 . .
N4 C8 C7 123.4(3) . .
N4 C8 H8 118.3 . .
C7 C8 H8 118.3 . .
O2 C9 C9 122.3(3) . 2_456
O2 C9 C4 113.5(2) . .
C9 C9 C4 124.1(3) 2_456 .
C9 O2 Mo1 122.57(17) . .
C41 P2 C31 109.50(15) . .
C41 P2 C21 111.63(14) . .
C31 P2 C21 108.69(15) . .
C41 P2 C11 110.61(15) . .
C31 P2 C11 110.08(14) . .
C21 P2 C11 106.27(14) . .
C12 C11 C16 119.6(3) . .
C12 C11 P2 122.4(2) . .
C16 C11 P2 117.8(2) . .
C11 C12 C13 119.4(3) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C14 C13 C12 120.8(3) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C15 120.0(3) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 120.2(4) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C11 119.9(3) . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
C22 C21 C26 119.7(3) . .
C22 C21 P2 122.0(2) . .
C26 C21 P2 118.4(2) . .
C21 C22 C23 119.8(3) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 C22 119.9(4) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C25 C24 C23 120.6(3) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C24 C25 C26 120.3(4) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C25 C26 C21 119.6(3) . .
C25 C26 H26 120.2 . .
C21 C26 H26 120.2 . .
C32 C31 C36 118.8(3) . .
C32 C31 P2 121.3(3) . .
C36 C31 P2 119.9(3) . .
C31 C32 C33 120.4(4) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C34 C33 C32 120.7(4) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C35 C34 C33 119.5(4) . .
C35 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C34 C35 C36 120.8(4) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C31 C36 C35 119.8(4) . .
C31 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
C42 C41 C46 119.6(3) . .
C42 C41 P2 120.7(3) . .
C46 C41 P2 119.7(2) . .
C43 C42 C41 119.4(3) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C42 C43 C44 120.6(4) . .
C42 C43 H43 119.7 . .
C44 C43 H43 119.7 . .
C45 C44 C43 119.8(4) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C44 C45 C46 120.6(4) . .
C44 C45 H45 119.7 . .
C46 C45 H45 119.7 . .
C45 C46 C41 120.0(3) . .
C45 C46 H46 120.0 . .
C41 C46 H46 120.0 . .
C81 P3 C61 107.72(17) . .
C81 P3 C51 109.64(16) . .
C61 P3 C51 110.03(15) . .
C81 P3 C71 108.26(16) . .
C61 P3 C71 111.11(18) . .
C51 P3 C71 110.02(16) . .
C52 C51 C56 119.7(3) . .
C52 C51 P3 120.4(2) . .
C56 C51 P3 119.9(3) . .
C53 C52 C51 119.8(3) . .
C53 C52 H52 120.1 . .
C51 C52 H52 120.1 . .
C54 C53 C52 120.0(4) . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C55 C54 C53 120.3(3) . .
C55 C54 H54 119.9 . .
C53 C54 H54 119.9 . .
C54 C55 C56 120.6(4) . .
C54 C55 H55 119.7 . .
C56 C55 H55 119.7 . .
C55 C56 C51 119.6(3) . .
C55 C56 H56 120.2 . .
C51 C56 H56 120.2 . .
C62 C61 C66 118.9(4) . .
C62 C61 P3 122.7(3) . .
C66 C61 P3 118.4(3) . .
C61 C62 C63 120.4(3) . .
C61 C62 H62 119.8 . .
C63 C62 H62 119.8 . .
C64 C63 C62 120.5(4) . .
C64 C63 H63 119.7 . .
C62 C63 H63 119.7 . .
C63 C64 C65 119.8(4) . .
C63 C64 H64 120.1 . .
C65 C64 H64 120.1 . .
C64 C65 C66 120.8(5) . .
C64 C65 H65 119.6 . .
C66 C65 H65 119.6 . .
C61 C66 C65 119.5(5) . .
C61 C66 H66 120.2 . .
C65 C66 H66 120.2 . .
C72 C71 C76 118.8(4) . .
C72 C71 P3 121.0(3) . .
C76 C71 P3 120.1(4) . .
C71 C72 C73 120.4(4) . .
C71 C72 H72 119.8 . .
C73 C72 H72 119.8 . .
C74 C73 C72 120.6(5) . .
C74 C73 H73 119.7 . .
C72 C73 H73 119.7 . .
C75 C74 C73 120.4(5) . .
C75 C74 H74 119.8 . .
C73 C74 H74 119.8 . .
C74 C75 C76 121.3(5) . .
C74 C75 H75 119.3 . .
C76 C75 H75 119.3 . .
C71 C76 C75 118.4(5) . .
C71 C76 H76 120.8 . .
C75 C76 H76 120.8 . .
C86 C81 C82 119.1(3) . .
C86 C81 P3 119.1(3) . .
C82 C81 P3 121.7(3) . .
C83 C82 C81 119.8(4) . .
C83 C82 H82 120.1 . .
C81 C82 H82 120.1 . .
C84 C83 C82 120.3(4) . .
C84 C83 H83 119.9 . .
C82 C83 H83 119.9 . .
C85 C84 C83 120.8(4) . .
C85 C84 H84 119.6 . .
C83 C84 H84 119.6 . .
C84 C85 C86 119.9(5) . .
C84 C85 H85 120.1 . .
C86 C85 H85 120.1 . .
C81 C86 C85 120.1(4) . .
C81 C86 H86 119.9 . .
C85 C86 H86 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.699(2) .
Mo1 O2 2.0449(19) .
Mo1 C3 2.139(4) .
Mo1 C1 2.191(3) .
Mo1 C2 2.195(4) .
Mo1 N4 2.204(2) .
C1 N1 1.144(4) .
C2 N2 1.142(4) .
C3 N3 1.144(5) .
N4 C8 1.350(4) .
N4 C4 1.361(4) .
C4 C5 1.392(4) .
C4 C9 1.472(4) .
C5 C6 1.377(5) .
C5 H5 0.9300 .
C6 C7 1.378(5) .
C6 H6 0.9300 .
C7 C8 1.359(5) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 O2 1.345(3) .
C9 C9 1.376(5) 2_456
P2 C41 1.793(3) .
P2 C31 1.797(3) .
P2 C21 1.798(3) .
P2 C11 1.798(3) .
C11 C12 1.383(4) .
C11 C16 1.402(5) .
C12 C13 1.387(5) .
C12 H12 0.9300 .
C13 C14 1.372(5) .
C13 H13 0.9300 .
C14 C15 1.379(5) .
C14 H14 0.9300 .
C15 C16 1.374(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C21 C22 1.379(4) .
C21 C26 1.394(4) .
C22 C23 1.386(5) .
C22 H22 0.9300 .
C23 C24 1.372(6) .
C23 H23 0.9300 .
C24 C25 1.365(6) .
C24 H24 0.9300 .
C25 C26 1.378(5) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C31 C32 1.372(5) .
C31 C36 1.379(5) .
C32 C33 1.379(5) .
C32 H32 0.9300 .
C33 C34 1.358(6) .
C33 H33 0.9300 .
C34 C35 1.356(6) .
C34 H34 0.9300 .
C35 C36 1.387(6) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C41 C42 1.392(4) .
C41 C46 1.396(4) .
C42 C43 1.383(5) .
C42 H42 0.9300 .
C43 C44 1.384(6) .
C43 H43 0.9300 .
C44 C45 1.372(6) .
C44 H44 0.9300 .
C45 C46 1.374(5) .
C45 H45 0.9300 .
C46 H46 0.9300 .
P3 C81 1.792(3) .
P3 C61 1.794(4) .
P3 C51 1.797(3) .
P3 C71 1.798(4) .
C51 C52 1.390(4) .
C51 C56 1.391(5) .
C52 C53 1.380(5) .
C52 H52 0.9300 .
C53 C54 1.380(6) .
C53 H53 0.9300 .
C54 C55 1.368(6) .
C54 H54 0.9300 .
C55 C56 1.377(5) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C61 C62 1.374(5) .
C61 C66 1.375(6) .
C62 C63 1.390(5) .
C62 H62 0.9300 .
C63 C64 1.348(6) .
C63 H63 0.9300 .
C64 C65 1.353(7) .
C64 H64 0.9300 .
C65 C66 1.399(7) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C71 C72 1.381(5) .
C71 C76 1.396(5) .
C72 C73 1.386(6) .
C72 H72 0.9300 .
C73 C74 1.346(8) .
C73 H73 0.9300 .
C74 C75 1.342(9) .
C74 H74 0.9300 .
C75 C76 1.406(8) .
C75 H75 0.9300 .
C76 H76 0.9300 .
C81 C86 1.373(6) .
C81 C82 1.383(5) .
C82 C83 1.376(5) .
C82 H82 0.9300 .
C83 C84 1.359(7) .
C83 H83 0.9300 .
C84 C85 1.348(7) .
C84 H84 0.9300 .
C85 C86 1.388(6) .
C85 H85 0.9300 .
C86 H86 0.9300 .
O2W O4W 1.745(17) .
O3W O5BW 0.56(6) 2_655
O3W O5AW 0.82(5) 2_655
O3W O4W 1.31(2) .
O3W O5AW 1.68(5) .
O4W O5BW 0.91(7) 2_655
O4W O5AW 1.76(5) 2_655
O5AW O3W 0.82(5) 2_655
O5AW O5BW 1.31(8) .
O5AW O5AW 1.55(10) 2_655
O5AW O4W 1.76(5) 2_655
O5BW O3W 0.56(6) 2_655
O5BW O4W 0.91(7) 2_655
O6W O9W 1.10(4) .
O6W O8AW 1.60(4) .
O6W O7W 1.77(4) .
O7W O8BW 1.18(5) .
O7W O8AW 1.20(4) .
O8AW O8BW 1.01(6) .
O8AW O9W 1.38(4) .
O8AW O8BW 1.53(7) 2_565
O8BW O8BW 1.10(9) 2_565
O8BW O8AW 1.53(7) 2_565
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_4
N4 C4 C5 C6 -1.3(5) .
C9 C4 C5 C6 179.0(3) .
C4 C5 C6 C7 -0.5(5) .
C5 C6 C7 C8 1.4(5) .
C4 N4 C8 C7 -1.3(5) .
C6 C7 C8 N4 -0.4(5) .
N4 C4 C9 O2 -9.7(4) .
C5 C4 C9 O2 170.1(3) .
N4 C4 C9 C9 166.6(4) 2_456
C5 C4 C9 C9 -13.6(6) 2_456
C41 P2 C11 C12 18.0(3) .
C31 P2 C11 C12 -103.2(3) .
C21 P2 C11 C12 139.3(3) .
C41 P2 C11 C16 -166.1(3) .
C31 P2 C11 C16 72.8(3) .
C21 P2 C11 C16 -44.7(3) .
C16 C11 C12 C13 -2.2(5) .
P2 C11 C12 C13 173.7(2) .
C11 C12 C13 C14 0.8(5) .
C12 C13 C14 C15 0.3(5) .
C13 C14 C15 C16 0.0(6) .
C14 C15 C16 C11 -1.5(6) .
C12 C11 C16 C15 2.6(5) .
P2 C11 C16 C15 -173.5(3) .
C41 P2 C21 C22 -114.7(3) .
C31 P2 C21 C22 6.1(3) .
C11 P2 C21 C22 124.6(3) .
C41 P2 C21 C26 66.9(3) .
C31 P2 C21 C26 -172.2(2) .
C11 P2 C21 C26 -53.8(3) .
C26 C21 C22 C23 0.8(5) .
P2 C21 C22 C23 -177.6(3) .
C21 C22 C23 C24 -1.5(5) .
C22 C23 C24 C25 0.8(6) .
C23 C24 C25 C26 0.6(6) .
C24 C25 C26 C21 -1.3(5) .
C22 C21 C26 C25 0.6(5) .
P2 C21 C26 C25 179.0(3) .
C41 P2 C31 C32 14.5(3) .
C21 P2 C31 C32 -107.7(3) .
C11 P2 C31 C32 136.3(3) .
C41 P2 C31 C36 -169.2(3) .
C21 P2 C31 C36 68.6(3) .
C11 P2 C31 C36 -47.4(3) .
C36 C31 C32 C33 -0.9(5) .
P2 C31 C32 C33 175.4(3) .
C31 C32 C33 C34 -0.8(6) .
C32 C33 C34 C35 1.2(7) .
C33 C34 C35 C36 0.0(7) .
C32 C31 C36 C35 2.1(6) .
P2 C31 C36 C35 -174.2(4) .
C34 C35 C36 C31 -1.7(7) .
C31 P2 C41 C42 -125.8(3) .
C21 P2 C41 C42 -5.4(3) .
C11 P2 C41 C42 112.7(3) .
C31 P2 C41 C46 55.4(3) .
C21 P2 C41 C46 175.8(2) .
C11 P2 C41 C46 -66.1(3) .
C46 C41 C42 C43 1.2(5) .
P2 C41 C42 C43 -177.7(3) .
C41 C42 C43 C44 -0.3(6) .
C42 C43 C44 C45 -0.9(6) .
C43 C44 C45 C46 1.1(6) .
C44 C45 C46 C41 -0.1(5) .
C42 C41 C46 C45 -1.0(5) .
P2 C41 C46 C45 177.9(3) .
C81 P3 C51 C52 -175.3(3) .
C61 P3 C51 C52 -57.0(3) .
C71 P3 C51 C52 65.8(3) .
C81 P3 C51 C56 3.8(3) .
C61 P3 C51 C56 122.1(3) .
C71 P3 C51 C56 -115.1(3) .
C56 C51 C52 C53 -0.4(5) .
P3 C51 C52 C53 178.7(3) .
C51 C52 C53 C54 -0.1(6) .
C52 C53 C54 C55 0.9(6) .
C53 C54 C55 C56 -1.3(6) .
C54 C55 C56 C51 0.8(6) .
C52 C51 C56 C55 0.1(5) .
P3 C51 C56 C55 -179.0(3) .
C81 P3 C61 C62 126.2(3) .
C51 P3 C61 C62 6.7(4) .
C71 P3 C61 C62 -115.4(3) .
C81 P3 C61 C66 -56.3(5) .
C51 P3 C61 C66 -175.8(5) .
C71 P3 C61 C66 62.1(5) .
C66 C61 C62 C63 0.2(7) .
P3 C61 C62 C63 177.8(3) .
C61 C62 C63 C64 1.5(6) .
C62 C63 C64 C65 -2.5(9) .
C63 C64 C65 C66 1.7(12) .
C62 C61 C66 C65 -1.0(10) .
P3 C61 C66 C65 -178.7(6) .
C64 C65 C66 C61 0.1(13) .
C81 P3 C71 C72 -115.9(3) .
C61 P3 C71 C72 126.0(3) .
C51 P3 C71 C72 3.9(3) .
C81 P3 C71 C76 60.9(4) .
C61 P3 C71 C76 -57.2(4) .
C51 P3 C71 C76 -179.3(4) .
C76 C71 C72 C73 -1.5(6) .
P3 C71 C72 C73 175.4(3) .
C71 C72 C73 C74 -0.9(6) .
C72 C73 C74 C75 1.8(8) .
C73 C74 C75 C76 -0.3(9) .
C72 C71 C76 C75 2.9(7) .
P3 C71 C76 C75 -174.0(4) .
C74 C75 C76 C71 -2.0(9) .
C61 P3 C81 C86 -49.4(4) .
C51 P3 C81 C86 70.3(4) .
C71 P3 C81 C86 -169.6(4) .
C61 P3 C81 C82 134.5(3) .
C51 P3 C81 C82 -105.8(3) .
C71 P3 C81 C82 14.2(4) .
C86 C81 C82 C83 0.5(6) .
P3 C81 C82 C83 176.6(3) .
C81 C82 C83 C84 -1.8(6) .
C82 C83 C84 C85 1.3(8) .
C83 C84 C85 C86 0.5(9) .
C82 C81 C86 C85 1.3(7) .
P3 C81 C86 C85 -174.9(4) .
C84 C85 C86 C81 -1.9(9) .
