#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/20/7012061.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_7012061
loop_
_publ_author_name
'Cole, Sarah C.'
'Coles, Martyn P.'
'Hitchcock, Peter B.'
_publ_section_title
;
 Transition-metal imido-boroxide complexes: a structural and
 spectroscopic investigation of the influence of boron
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4168
_journal_paper_doi               10.1039/b207277g
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C46 H64 Mo1 N2 O2'
_chemical_formula_structural     'C46 H64 MO N2 O2'
_chemical_formula_sum            'C46 H64 Mo N2 O2'
_chemical_formula_weight         772.93
_chemical_name_common            '[Mo(NtBu)2(OCHMes2)2]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2002-05-17T16:47:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.658(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4544(3)
_cell_length_b                   11.2123(2)
_cell_length_c                   19.7023(3)
_cell_measurement_reflns_used    33739
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     4283.44(12)
_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    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35268
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0416P)²+4.5139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                6626
_reflns_number_total             7830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207277g.txt
_cod_data_source_block           (3)may2202
_cod_original_cell_volume        4283.44(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012061
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.779298(10) 0.462681(17) 0.503877(10) 0.02121(8) Uani 1 1 d . . .
O1 O 0.68551(8) 0.42517(15) 0.51237(8) 0.0286(4) Uani 1 1 d . . .
O2 O 0.79196(8) 0.61086(14) 0.45884(8) 0.0278(4) Uani 1 1 d . . .
N1 N 0.82731(10) 0.47093(17) 0.58230(10) 0.0272(4) Uani 1 1 d . . .
N2 N 0.81081(10) 0.34955(18) 0.45454(10) 0.0282(5) Uani 1 1 d . . .
C1 C 0.87918(13) 0.4436(2) 0.63783(13) 0.0297(6) Uani 1 1 d . . .
C2 C 0.94997(14) 0.4369(3) 0.61003(16) 0.0433(7) Uani 1 1 d . . .
H2A H 0.9607 0.5136 0.5895 0.065 Uiso 1 1 calc R . .
H2B H 0.9498 0.374 0.5755 0.065 Uiso 1 1 calc R . .
H2C H 0.9849 0.4187 0.6473 0.065 Uiso 1 1 calc R . .
C3 C 0.86079(15) 0.3253(3) 0.66993(15) 0.0447(7) Uani 1 1 d . . .
H3A H 0.8149 0.3312 0.6868 0.067 Uiso 1 1 calc R . .
H3B H 0.8948 0.3069 0.7079 0.067 Uiso 1 1 calc R . .
H3C H 0.8608 0.2618 0.6357 0.067 Uiso 1 1 calc R . .
C4 C 0.87725(16) 0.5439(3) 0.68991(17) 0.0521(8) Uani 1 1 d . . .
H4A H 0.8315 0.5468 0.7074 0.078 Uiso 1 1 calc R . .
H4B H 0.8867 0.6202 0.6682 0.078 Uiso 1 1 calc R . .
H4C H 0.9123 0.5294 0.7276 0.078 Uiso 1 1 calc R . .
C5 C 0.85105(13) 0.2497(2) 0.43156(14) 0.0335(6) Uani 1 1 d . . .
C6 C 0.81321(17) 0.2010(3) 0.36650(14) 0.0448(7) Uani 1 1 d . . .
H6A H 0.7676 0.1721 0.3764 0.067 Uiso 1 1 calc R . .
H6B H 0.8398 0.1352 0.349 0.067 Uiso 1 1 calc R . .
H6C H 0.808 0.2645 0.3323 0.067 Uiso 1 1 calc R . .
C7 C 0.92226(16) 0.2968(3) 0.41717(19) 0.0608(10) Uani 1 1 d . . .
H7A H 0.9461 0.3265 0.4595 0.091 Uiso 1 1 calc R . .
H7B H 0.917 0.3618 0.3839 0.091 Uiso 1 1 calc R . .
H7C H 0.9493 0.2322 0.3989 0.091 Uiso 1 1 calc R . .
C8 C 0.85644(17) 0.1541(3) 0.48673(15) 0.0474(8) Uani 1 1 d . . .
H8A H 0.8101 0.1263 0.4951 0.071 Uiso 1 1 calc R . .
H8B H 0.879 0.1876 0.5288 0.071 Uiso 1 1 calc R . .
H8C H 0.8837 0.087 0.4718 0.071 Uiso 1 1 calc R . .
C9 C 0.62988(11) 0.4337(2) 0.55525(12) 0.0241(5) Uani 1 1 d . . .
H9 H 0.6107 0.5158 0.548 0.029 Uiso 1 1 calc R . .
C10 C 0.57077(12) 0.3487(2) 0.53217(12) 0.0249(5) Uani 1 1 d . . .
C11 C 0.57466(13) 0.2546(2) 0.48543(13) 0.0293(6) Uani 1 1 d . . .
C12 C 0.51623(13) 0.1838(2) 0.47004(14) 0.0346(6) Uani 1 1 d . . .
H12 H 0.5193 0.1196 0.4389 0.042 Uiso 1 1 calc R . .
C13 C 0.45429(13) 0.2029(2) 0.49803(14) 0.0374(7) Uani 1 1 d . . .
C14 C 0.45043(13) 0.2992(2) 0.54129(14) 0.0341(6) Uani 1 1 d . . .
H14 H 0.4078 0.316 0.5597 0.041 Uiso 1 1 calc R . .
C15 C 0.50692(12) 0.3726(2) 0.55887(12) 0.0286(5) Uani 1 1 d . . .
C16 C 0.63787(14) 0.2223(3) 0.44898(15) 0.0407(7) Uani 1 1 d . . .
H16A H 0.6287 0.1496 0.4222 0.061 Uiso 1 1 calc R . .
H16B H 0.6771 0.2088 0.4826 0.061 Uiso 1 1 calc R . .
H16C H 0.6487 0.2878 0.4187 0.061 Uiso 1 1 calc R . .
C17 C 0.39357(15) 0.1205(3) 0.48179(18) 0.0528(8) Uani 1 1 d . . .
H17A H 0.4063 0.0587 0.45 0.079 Uiso 0.5 1 calc PR . .
H17B H 0.3545 0.1665 0.461 0.079 Uiso 0.5 1 calc PR . .
H17C H 0.3806 0.0831 0.5238 0.079 Uiso 0.5 1 calc PR . .
H17D H 0.3546 0.1468 0.5066 0.079 Uiso 0.5 1 calc PR . .
H17E H 0.4064 0.039 0.4955 0.079 Uiso 0.5 1 calc PR . .
H17F H 0.3803 0.1224 0.4327 0.079 Uiso 0.5 1 calc PR . .
C18 C 0.49699(13) 0.4762(2) 0.60584(14) 0.0353(6) Uani 1 1 d . . .
H18A H 0.4478 0.4854 0.6121 0.053 Uiso 1 1 calc R . .
H18B H 0.5143 0.5493 0.5859 0.053 Uiso 1 1 calc R . .
H18C H 0.5224 0.4613 0.65 0.053 Uiso 1 1 calc R . .
C19 C 0.65511(11) 0.4275(2) 0.63052(12) 0.0233(5) Uani 1 1 d . . .
C20 C 0.66415(12) 0.3200(2) 0.66711(13) 0.0276(5) Uani 1 1 d . . .
C21 C 0.68274(13) 0.3243(2) 0.73740(13) 0.0310(6) Uani 1 1 d . . .
H21 H 0.688 0.2514 0.7618 0.037 Uiso 1 1 calc R . .
C22 C 0.69363(12) 0.4298(2) 0.77247(13) 0.0306(6) Uani 1 1 d . . .
C23 C 0.68730(13) 0.5348(2) 0.73538(13) 0.0304(6) Uani 1 1 d . . .
H23 H 0.6957 0.6085 0.7583 0.036 Uiso 1 1 calc R . .
C24 C 0.66901(12) 0.5354(2) 0.66585(13) 0.0280(5) Uani 1 1 d . . .
C25 C 0.65641(16) 0.1987(2) 0.63440(15) 0.0416(7) Uani 1 1 d . . .
H25A H 0.6074 0.1822 0.6226 0.062 Uiso 1 1 calc R . .
H25B H 0.6756 0.1379 0.6663 0.062 Uiso 1 1 calc R . .
H25C H 0.6812 0.1971 0.593 0.062 Uiso 1 1 calc R . .
C26 C 0.71328(16) 0.4312(3) 0.84847(14) 0.0432(7) Uani 1 1 d . . .
H26A H 0.7193 0.5138 0.8641 0.065 Uiso 0.5 1 calc PR . .
H26B H 0.7566 0.3874 0.8583 0.065 Uiso 0.5 1 calc PR . .
H26C H 0.6767 0.3932 0.8722 0.065 Uiso 0.5 1 calc PR . .
H26D H 0.7158 0.3491 0.8656 0.065 Uiso 0.5 1 calc PR . .
H26E H 0.6785 0.4755 0.8714 0.065 Uiso 0.5 1 calc PR . .
H26F H 0.7583 0.4697 0.8575 0.065 Uiso 0.5 1 calc PR . .
C27 C 0.66427(16) 0.6548(2) 0.62995(15) 0.0418(7) Uani 1 1 d . . .
H27A H 0.6921 0.6529 0.5907 0.063 Uiso 1 1 calc R . .
H27B H 0.6815 0.7175 0.6615 0.063 Uiso 1 1 calc R . .
H27C H 0.6161 0.6713 0.6144 0.063 Uiso 1 1 calc R . .
C28 C 0.80186(12) 0.6384(2) 0.38955(12) 0.0242(5) Uani 1 1 d . . .
H28 H 0.8116 0.5613 0.3666 0.029 Uiso 1 1 calc R . .
C29 C 0.86487(11) 0.7199(2) 0.38257(12) 0.0238(5) Uani 1 1 d . . .
C30 C 0.88571(12) 0.7341(2) 0.31622(12) 0.0270(5) Uani 1 1 d . . .
C31 C 0.93858(12) 0.8134(2) 0.30436(14) 0.0316(6) Uani 1 1 d . . .
H31 H 0.9514 0.8233 0.2592 0.038 Uiso 1 1 calc R . .
C32 C 0.97297(12) 0.8784(2) 0.35654(14) 0.0325(6) Uani 1 1 d . . .
C33 C 0.95431(12) 0.8578(2) 0.42166(14) 0.0317(6) Uani 1 1 d . . .
H33 H 0.9784 0.8994 0.4583 0.038 Uiso 1 1 calc R . .
C34 C 0.90196(12) 0.7792(2) 0.43652(13) 0.0280(5) Uani 1 1 d . . .
C35 C 0.85325(15) 0.6645(3) 0.25659(13) 0.0391(6) Uani 1 1 d . . .
H35A H 0.8759 0.685 0.2155 0.059 Uiso 1 1 calc R . .
H35B H 0.8041 0.6842 0.2497 0.059 Uiso 1 1 calc R . .
H35C H 0.8586 0.5789 0.2657 0.059 Uiso 1 1 calc R . .
C36 C 1.02854(15) 0.9668(3) 0.34258(18) 0.0472(8) Uani 1 1 d . . .
H36A H 1.0342 0.9688 0.2936 0.071 Uiso 0.5 1 calc PR . .
H36B H 1.0721 0.9429 0.3672 0.071 Uiso 0.5 1 calc PR . .
H36C H 1.0154 1.0462 0.3578 0.071 Uiso 0.5 1 calc PR . .
H36D H 1.047 1.0031 0.3855 0.071 Uiso 0.5 1 calc PR . .
H36E H 1.009 1.0291 0.3119 0.071 Uiso 0.5 1 calc PR . .
H36F H 1.0657 0.9257 0.3213 0.071 Uiso 0.5 1 calc PR . .
C37 C 0.88959(15) 0.7663(3) 0.51151(13) 0.0411(7) Uani 1 1 d . . .
H37A H 0.8414 0.7853 0.518 0.062 Uiso 1 1 calc R . .
H37B H 0.9199 0.8211 0.5386 0.062 Uiso 1 1 calc R . .
H37C H 0.8995 0.6841 0.5262 0.062 Uiso 1 1 calc R . .
C38 C 0.73333(12) 0.6857(2) 0.35556(13) 0.0272(5) Uani 1 1 d . . .
C39 C 0.68919(13) 0.6051(2) 0.31811(13) 0.0310(6) Uani 1 1 d . . .
C40 C 0.62497(13) 0.6438(3) 0.29058(13) 0.0386(7) Uani 1 1 d . . .
H40 H 0.5955 0.5885 0.266 0.046 Uiso 1 1 calc R . .
C41 C 0.60249(14) 0.7593(3) 0.29761(15) 0.0433(7) Uani 1 1 d . . .
C42 C 0.64640(14) 0.8378(3) 0.33383(16) 0.0434(7) Uani 1 1 d . . .
H42 H 0.6319 0.918 0.339 0.052 Uiso 1 1 calc R . .
C43 C 0.71118(13) 0.8037(2) 0.36309(14) 0.0352(6) Uani 1 1 d . . .
C44 C 0.70802(15) 0.4766(3) 0.30666(15) 0.0424(7) Uani 1 1 d . . .
H44A H 0.6689 0.4355 0.2825 0.064 Uiso 1 1 calc R . .
H44B H 0.7195 0.4377 0.3507 0.064 Uiso 1 1 calc R . .
H44C H 0.7479 0.4731 0.2794 0.064 Uiso 1 1 calc R . .
C45 C 0.53079(16) 0.7987(4) 0.27022(18) 0.0651(10) Uani 1 1 d . . .
H45A H 0.507 0.7321 0.2463 0.098 Uiso 0.5 1 calc PR . .
H45B H 0.5346 0.8655 0.2386 0.098 Uiso 0.5 1 calc PR . .
H45C H 0.5046 0.8241 0.3081 0.098 Uiso 0.5 1 calc PR . .
H45D H 0.5238 0.8824 0.2824 0.098 Uiso 0.5 1 calc PR . .
H45E H 0.4962 0.749 0.2901 0.098 Uiso 0.5 1 calc PR . .
H45F H 0.5262 0.7903 0.2205 0.098 Uiso 0.5 1 calc PR . .
C46 C 0.75269(15) 0.8971(2) 0.4037(2) 0.0545(9) Uani 1 1 d . . .
H46A H 0.7671 0.8656 0.449 0.082 Uiso 1 1 calc R . .
H46B H 0.7244 0.9685 0.4081 0.082 Uiso 1 1 calc R . .
H46C H 0.7936 0.9177 0.3802 0.082 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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
N2 Mo1 N1 110.27(10) . . ?
N2 Mo1 O1 105.86(8) . . ?
N1 Mo1 O1 112.62(8) . . ?
N2 Mo1 O2 108.07(8) . . ?
N1 Mo1 O2 106.62(8) . . ?
O1 Mo1 O2 113.34(7) . . ?
C9 O1 Mo1 144.99(15) . . ?
C28 O2 Mo1 131.69(14) . . ?
C1 N1 Mo1 160.41(18) . . ?
C5 N2 Mo1 162.78(18) . . ?
N1 C1 C2 109.3(2) . . ?
N1 C1 C3 108.8(2) . . ?
C2 C1 C3 110.8(2) . . ?
N1 C1 C4 107.2(2) . . ?
C2 C1 C4 110.5(2) . . ?
C3 C1 C4 110.1(2) . . ?
N2 C5 C8 109.0(2) . . ?
N2 C5 C7 108.0(2) . . ?
C8 C5 C7 111.3(3) . . ?
N2 C5 C6 107.5(2) . . ?
C8 C5 C6 110.4(2) . . ?
C7 C5 C6 110.5(2) . . ?
O1 C9 C19 111.87(18) . . ?
O1 C9 C10 111.65(19) . . ?
C19 C9 C10 115.77(19) . . ?
C11 C10 C15 118.8(2) . . ?
C11 C10 C9 125.5(2) . . ?
C15 C10 C9 115.6(2) . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 C16 116.0(2) . . ?
C10 C11 C16 125.3(2) . . ?
C13 C12 C11 123.0(3) . . ?
C12 C13 C14 117.4(2) . . ?
C12 C13 C17 120.8(3) . . ?
C14 C13 C17 121.8(3) . . ?
C13 C14 C15 122.2(2) . . ?
C14 C15 C10 119.6(2) . . ?
C14 C15 C18 118.0(2) . . ?
C10 C15 C18 122.4(2) . . ?
C24 C19 C20 118.1(2) . . ?
C24 C19 C9 118.4(2) . . ?
C20 C19 C9 123.6(2) . . ?
C21 C20 C19 119.1(2) . . ?
C21 C20 C25 117.5(2) . . ?
C19 C20 C25 123.3(2) . . ?
C22 C21 C20 122.8(2) . . ?
C21 C22 C23 117.5(2) . . ?
C21 C22 C26 121.4(2) . . ?
C23 C22 C26 121.2(2) . . ?
C22 C23 C24 122.0(2) . . ?
C23 C24 C19 120.4(2) . . ?
C23 C24 C27 117.8(2) . . ?
C19 C24 C27 121.7(2) . . ?
O2 C28 C38 108.15(18) . . ?
O2 C28 C29 112.50(18) . . ?
C38 C28 C29 115.09(19) . . ?
C34 C29 C30 118.7(2) . . ?
C34 C29 C28 125.2(2) . . ?
C30 C29 C28 116.1(2) . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 C35 117.9(2) . . ?
C29 C30 C35 122.1(2) . . ?
C32 C31 C30 121.9(2) . . ?
C33 C32 C31 117.0(2) . . ?
C33 C32 C36 121.7(3) . . ?
C31 C32 C36 121.3(3) . . ?
C32 C33 C34 123.5(2) . . ?
C33 C34 C29 118.7(2) . . ?
C33 C34 C37 116.0(2) . . ?
C29 C34 C37 125.3(2) . . ?
C43 C38 C39 118.6(2) . . ?
C43 C38 C28 122.8(2) . . ?
C39 C38 C28 118.4(2) . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 C44 117.5(2) . . ?
C38 C39 C44 123.0(2) . . ?
C41 C40 C39 122.5(3) . . ?
C40 C41 C42 117.5(2) . . ?
C40 C41 C45 121.9(3) . . ?
C42 C41 C45 120.5(3) . . ?
C43 C42 C41 122.5(3) . . ?
C42 C43 C38 119.3(3) . . ?
C42 C43 C46 117.0(3) . . ?
C38 C43 C46 123.6(2) . . ?
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 N2 1.740(2) . ?
Mo1 N1 1.742(2) . ?
Mo1 O1 1.8930(16) . ?
Mo1 O2 1.9089(16) . ?
O1 C9 1.429(3) . ?
O2 C28 1.428(3) . ?
N1 C1 1.459(3) . ?
N2 C5 1.459(3) . ?
C1 C2 1.525(4) . ?
C1 C3 1.524(4) . ?
C1 C4 1.525(4) . ?
C5 C8 1.524(4) . ?
C5 C7 1.530(4) . ?
C5 C6 1.526(4) . ?
C9 C19 1.525(3) . ?
C9 C10 1.534(3) . ?
C10 C11 1.406(4) . ?
C10 C15 1.414(3) . ?
C11 C12 1.399(3) . ?
C11 C16 1.517(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.382(4) . ?
C13 C17 1.513(4) . ?
C14 C15 1.394(4) . ?
C15 C18 1.507(4) . ?
C19 C24 1.410(3) . ?
C19 C20 1.409(3) . ?
C20 C21 1.404(4) . ?
C20 C25 1.507(4) . ?
C21 C22 1.378(4) . ?
C22 C23 1.385(4) . ?
C22 C26 1.515(4) . ?
C23 C24 1.387(4) . ?
C24 C27 1.514(3) . ?
C28 C38 1.537(3) . ?
C28 C29 1.544(3) . ?
C29 C34 1.403(3) . ?
C29 C30 1.409(3) . ?
C30 C31 1.394(3) . ?
C30 C35 1.506(4) . ?
C31 C32 1.387(4) . ?
C32 C33 1.381(4) . ?
C32 C36 1.509(4) . ?
C33 C34 1.396(3) . ?
C34 C37 1.523(4) . ?
C38 C43 1.404(4) . ?
C38 C39 1.412(4) . ?
C39 C40 1.390(4) . ?
C39 C44 1.508(4) . ?
C40 C41 1.377(4) . ?
C41 C42 1.384(4) . ?
C41 C45 1.520(4) . ?
C42 C43 1.396(4) . ?
C43 C46 1.511(4) . ?
