#------------------------------------------------------------------------------
#$Date: 2018-08-02 17:39:54 +0300 (Thu, 02 Aug 2018) $
#$Revision: 209363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/92/7009278.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_7009278
loop_
_publ_author_name
'King, Lawrence'
'Motevalli, Majid'
'Sullivan, Alice C.'
_publ_section_title
;
 High oxidation state imido metallasiloxanes: synthesis and structural
 characterisation of novel bis-imido chromium(VI) and molybdenum(VI)
 compounds †
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1357
_journal_paper_doi               10.1039/a909712k
_journal_year                    2000
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H40 Cl2 Mo1 N4'
_chemical_formula_structural     'C40 H40 N4 CL2 MO'
_chemical_formula_sum            'C37.5 H47.5 Cl2 Mo N4'
_chemical_formula_weight         721.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        '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_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             1999-11-11T16:39:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.62(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.689(6)
_cell_length_b                   37.658(8)
_cell_length_c                   10.246(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     3720(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.82042E-1
_diffrn_orient_matrix_UB_12      0.3539E-2
_diffrn_orient_matrix_UB_13      -0.50579E-1
_diffrn_orient_matrix_UB_21      -0.35936E-1
_diffrn_orient_matrix_UB_22      0.23908E-1
_diffrn_orient_matrix_UB_23      -0.28847E-1
_diffrn_orient_matrix_UB_31      0.51919E-1
_diffrn_orient_matrix_UB_32      0.11132E-1
_diffrn_orient_matrix_UB_33      0.79488E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6378
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.07
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   3
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.245
_refine_diff_density_min         -3.886
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.914
_refine_ls_goodness_of_fit_gt    1.036
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_restrained_S_obs      1.036
_refine_ls_R_factor_all          0.1639
_refine_ls_R_factor_gt           0.1067
_refine_ls_shift/su_max          -0.106
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3358
_refine_ls_wR_factor_gt          0.2893
_reflns_number_gt                3822
_reflns_number_total             6378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909712k.txt
_cod_data_source_block           moar1
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-02

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3721(3)
_cod_original_sg_symbol_Hall     '-P 2yac'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C37.50 H47.50 Cl2 Mo N4'
_cod_database_code               7009278
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_factor_mur        0.123
_exptl_absorpt_correction_t_ave  0.7987
_diffrn_standards_decay_corr_max 1.368
_diffrn_standards_decay_corr_min 0.95
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.96714(9) 0.16618(3) 0.02503(8) 0.0321(3) Uani 1 d . .
Cl1 Cl 0.7237(3) 0.17835(9) 0.0136(3) 0.0447(8) Uani 1 d . .
Cl2 Cl 1.2111(3) 0.17787(8) 0.0344(3) 0.0419(7) Uani 1 d . .
N1 N 0.9573(9) 0.1347(3) -0.1043(8) 0.040(2) Uani 1 d . .
N2 N 0.9734(8) 0.1388(2) 0.1644(8) 0.033(2) Uani 1 d . .
C1 C 0.9461(7) 0.1018(2) -0.1623(7) 0.037(3) Uani 1 d G .
C2 C 0.8324(7) 0.0955(2) -0.2528(7) 0.042(3) Uani 1 d G .
C3 C 0.8099(7) 0.0617(2) -0.3054(7) 0.057(4) Uani 1 d G .
H3 H 0.7338(9) 0.0575(3) -0.3660(9) 0.07(3) Uiso 1 calc R .
C4 C 0.9011(9) 0.0343(2) -0.2674(8) 0.061(4) Uani 1 d G .
H4 H 0.8860(12) 0.0117(2) -0.3026(11) 0.07(3) Uiso 1 calc R .
C5 C 1.0148(8) 0.0406(2) -0.1769(8) 0.055(3) Uani 1 d G .
H5 H 1.0758(11) 0.0223(2) -0.1514(11) 0.07(3) Uiso 1 calc R .
C6 C 1.0374(6) 0.0744(2) -0.1243(7) 0.041(3) Uani 1 d G .
C7 C 0.7364(12) 0.1268(4) -0.2994(11) 0.045(3) Uani 1 d . .
H7 H 0.7650(12) 0.1475(4) -0.2451(11) 0.06(4) Uiso 1 calc R .
C8 C 0.5882(17) 0.1180(6) -0.276(3) 0.120(9) Uani 1 d . .
H8A H 0.583(3) 0.114(3) -0.184(3) 0.12(4) Uiso 1 calc R .
H8B H 0.559(5) 0.097(2) -0.324(10) 0.12(4) Uiso 1 calc R .
H8C H 0.529(3) 0.1375(16) -0.305(12) 0.12(4) Uiso 1 calc R .
C9 C 0.753(3) 0.1360(7) -0.4355(19) 0.133(10) Uani 1 d . .
H9A H 0.741(17) 0.1151(12) -0.489(3) 0.16(6) Uiso 1 calc R .
H9B H 0.844(7) 0.146(4) -0.441(3) 0.16(6) Uiso 1 calc R .
H9C H 0.685(12) 0.153(4) -0.466(6) 0.16(6) Uiso 1 calc R .
C10 C 0.9762(7) 0.1110(2) 0.2510(6) 0.042(3) Uani 1 d G .
C11 C 0.8797(7) 0.0836(2) 0.2354(7) 0.047(3) Uani 1 d G .
C12 C 0.8883(9) 0.0552(2) 0.3224(9) 0.071(4) Uani 1 d G .
H12 H 0.8237(12) 0.0369(3) 0.3120(12) 0.14(5) Uiso 1 calc R .
C13 C 0.9933(10) 0.0542(2) 0.4250(8) 0.072(5) Uani 1 d G .
H13 H 0.9990(14) 0.0352(3) 0.4832(11) 0.14(5) Uiso 1 calc R .
C14 C 1.0897(8) 0.0815(3) 0.4406(7) 0.064(4) Uani 1 d G .
H14 H 1.1600(10) 0.0808(4) 0.5092(9) 0.14(5) Uiso 1 calc R .
C15 C 1.0812(7) 0.1100(2) 0.3536(7) 0.049(3) Uani 1 d G .
C16 C 1.1674(12) 0.0818(4) -0.0320(12) 0.049(3) Uani 1 d . .
H16 H 1.1476(12) 0.1022(4) 0.0227(12) 0.03(3) Uiso 1 calc R .
C17 C 1.207(2) 0.0503(5) 0.0603(17) 0.092(6) Uani 1 d . .
H17A H 1.125(3) 0.042(2) 0.098(9) 0.11(4) Uiso 1 calc R .
H17B H 1.275(9) 0.0578(9) 0.129(7) 0.11(4) Uiso 1 calc R .
H17C H 1.244(12) 0.0314(13) 0.012(3) 0.11(4) Uiso 1 calc R .
C18 C 1.2838(15) 0.0927(5) -0.1138(16) 0.083(5) Uani 1 d . .
H18A H 1.295(10) 0.075(2) -0.179(10) 0.14(5) Uiso 1 calc R .
H18B H 1.369(4) 0.095(4) -0.058(3) 0.14(5) Uiso 1 calc R .
H18C H 1.261(7) 0.115(2) -0.156(12) 0.14(5) Uiso 1 calc R .
C19 C 0.7573(13) 0.0859(4) 0.1331(13) 0.052(3) Uani 1 d . .
H19 H 0.7802(13) 0.1032(4) 0.0670(13) 0.04(3) Uiso 1 calc R .
C20 C 0.6301(14) 0.0995(5) 0.1932(16) 0.074(5) Uani 1 d . .
H20A H 0.604(5) 0.0827(11) 0.257(6) 0.05(2) Uiso 1 calc R .
H20B H 0.555(3) 0.103(2) 0.1255(18) 0.05(2) Uiso 1 calc R .
H20C H 0.651(3) 0.1219(11) 0.235(7) 0.05(2) Uiso 1 calc R .
C21 C 0.7270(19) 0.0503(4) 0.0628(16) 0.079(5) Uani 1 d . .
H21A H 0.807(4) 0.0431(15) 0.020(9) 0.10(4) Uiso 1 calc R .
H21B H 0.649(7) 0.0529(9) -0.001(8) 0.10(4) Uiso 1 calc R .
H21C H 0.707(12) 0.0326(8) 0.126(2) 0.10(4) Uiso 1 calc R .
C22 C 1.1868(13) 0.1401(4) 0.3733(11) 0.051(3) Uani 1 d . .
H22 H 1.1590(13) 0.1584(4) 0.3081(11) 0.01(2) Uiso 1 calc R .
C23 C 1.3307(16) 0.1267(5) 0.345(2) 0.089(6) Uani 1 d . .
H23A H 1.368(4) 0.1116(19) 0.416(5) 0.07(3) Uiso 1 calc R .
H23B H 1.391(3) 0.1466(5) 0.338(9) 0.07(3) Uiso 1 calc R .
H23C H 1.323(2) 0.114(2) 0.265(5) 0.07(3) Uiso 1 calc R .
C24 C 1.189(2) 0.1573(6) 0.5089(16) 0.104(7) Uani 1 d . .
H24A H 1.247(6) 0.1780(12) 0.512(3) 0.05(2) Uiso 1 calc R .
H24B H 1.224(7) 0.1407(9) 0.5748(17) 0.05(2) Uiso 1 calc R .
H24C H 1.096(2) 0.1641(18) 0.524(3) 0.05(2) Uiso 1 calc R .
N3 N 0.9601(7) 0.2135(2) -0.1316(6) 0.044(3) Uani 1 d G .
C25 C 1.0516(7) 0.2117(2) -0.2277(7) 0.047(3) Uani 1 d G .
H25 H 1.1068(11) 0.1917(2) -0.2338(10) 0.060(18) Uiso 1 calc R .
C26 C 1.0607(8) 0.2397(2) -0.3146(7) 0.061(4) Uani 1 d G .
H26 H 1.1219(11) 0.2385(3) -0.3789(9) 0.060(18) Uiso 1 calc R .
C27 C 0.9782(9) 0.2696(2) -0.3055(8) 0.074(5) Uani 1 d G .
H27 H 0.9842(13) 0.2884(3) -0.3636(11) 0.060(18) Uiso 1 calc R .
C28 C 0.8866(9) 0.2715(2) -0.2094(8) 0.055(3) Uani 1 d G .
H28 H 0.8314(12) 0.2915(2) -0.2033(12) 0.060(18) Uiso 1 calc R .
C29 C 0.8776(7) 0.2435(2) -0.1225(7) 0.051(3) Uani 1 d G .
H29 H 0.8163(10) 0.2447(3) -0.0582(9) 0.060(18) Uiso 1 calc R .
N4 N 0.9731(7) 0.2173(2) 0.1688(6) 0.042(2) Uani 1 d G .
C30 C 0.8878(8) 0.2163(2) 0.2701(7) 0.046(3) Uani 1 d G .
H30 H 0.8364(11) 0.1960(2) 0.2835(11) 0.07(2) Uiso 1 calc R .
C31 C 0.8792(8) 0.2456(2) 0.3514(7) 0.063(4) Uani 1 d G .
H31 H 0.8221(12) 0.2449(3) 0.4192(9) 0.07(2) Uiso 1 calc R .
C32 C 0.9560(9) 0.2759(2) 0.3314(8) 0.071(5) Uani 1 d G .
H32 H 0.9503(13) 0.2955(3) 0.3858(11) 0.07(2) Uiso 1 calc R .
C33 C 1.0414(9) 0.2770(2) 0.2301(9) 0.062(4) Uani 1 d G .
H33 H 1.0928(13) 0.2973(2) 0.2167(13) 0.07(2) Uiso 1 calc R .
C34 C 1.0500(8) 0.2477(2) 0.1488(7) 0.056(3) Uani 1 d G .
H34 H 1.1071(11) 0.2484(3) 0.0810(9) 0.07(2) Uiso 1 calc R .
C35 C 0.597(3) -0.0179(8) -0.432(4) 0.138(12) Uani 1 d . .
H35 H 0.668(3) -0.0293(8) -0.380(4) 0.10(5) Uiso 1 calc R .
C36 C 0.593(3) -0.0222(7) -0.557(4) 0.147(13) Uani 1 d . .
H36 H 0.651(3) -0.0377(7) -0.596(4) 0.10(5) Uiso 1 calc R .
C37 C 0.509(3) 0.0014(8) -0.369(4) 0.131(10) Uani 1 d . .
C38 C 0.516(4) 0.0085(9) -0.250(5) 0.093(14) Uani 0.5 d P .
H38A H 0.50(3) -0.0128(17) -0.201(5) 0.16(12) Uiso 0.5 calc PR .
H38B H 0.45(2) 0.025(7) -0.234(6) 0.16(12) Uiso 0.5 calc PR .
H38C H 0.605(13) 0.019(8) -0.222(8) 0.16(12) Uiso 0.5 calc PR .
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-4 -16 1
-4 4 3
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 102.1(4) . . ?
N2 Mo1 Cl1 96.2(3) . . ?
N1 Mo1 Cl1 96.4(3) . . ?
N2 Mo1 N3 167.8(3) . . ?
N1 Mo1 N3 90.0(4) . . ?
Cl1 Mo1 N3 82.0(2) . . ?
N2 Mo1 Cl2 96.9(3) . . ?
N1 Mo1 Cl2 97.7(3) . . ?
Cl1 Mo1 Cl2 158.37(12) . . ?
N3 Mo1 Cl2 81.6(2) . . ?
N2 Mo1 N4 88.6(3) . . ?
N1 Mo1 N4 169.1(4) . . ?
Cl1 Mo1 N4 80.9(2) . . ?
N3 Mo1 N4 79.2(2) . . ?
Cl2 Mo1 N4 82.2(2) . . ?
C1 N1 Mo1 157.2(7) . . ?
C10 N2 Mo1 166.1(7) . . ?
N1 C1 C2 117.8(6) . . ?
N1 C1 C6 121.9(6) . . ?
C2 C1 C6 120 . . ?
C3 C2 C1 120 . . ?
C3 C2 C7 120.7(6) . . ?
C1 C2 C7 119.2(6) . . ?
C2 C3 C4 120 . . ?
C2 C3 H3 120 . . ?
C4 C3 H3 120 . . ?
C5 C4 C3 120 . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 120 . . ?
C4 C5 H5 120 . . ?
C6 C5 H5 120 . . ?
C5 C6 C1 120 . . ?
C5 C6 C16 119.8(7) . . ?
C1 C6 C16 120.0(7) . . ?
C9 C7 C8 113.5(16) . . ?
C9 C7 C2 110.8(11) . . ?
C8 C7 C2 109.6(12) . . ?
C9 C7 H7 107.6(13) . . ?
C8 C7 H7 107.6(11) . . ?
C2 C7 H7 107.6(5) . . ?
C7 C8 H8A 109.5(11) . . ?
C7 C8 H8B 109.5(11) . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5(10) . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5(12) . . ?
C7 C9 H9B 109.5(12) . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5(9) . . ?
H9A C9 H9C 109.47(7) . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 121.4(6) . . ?
N2 C10 C15 118.5(6) . . ?
C11 C10 C15 120 . . ?
C12 C11 C10 120 . . ?
C12 C11 C19 118.9(7) . . ?
C10 C11 C19 120.8(7) . . ?
C13 C12 C11 120 . . ?
C13 C12 H12 120 . . ?
C11 C12 H12 120 . . ?
C14 C13 C12 120 . . ?
C14 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
C15 C14 C13 120 . . ?
C15 C14 H14 120 . . ?
C13 C14 H14 120 . . ?
C14 C15 C10 120 . . ?
C14 C15 C22 119.4(7) . . ?
C10 C15 C22 120.6(7) . . ?
C18 C16 C6 108.6(10) . . ?
C18 C16 C17 113.1(13) . . ?
C6 C16 C17 112.1(11) . . ?
C18 C16 H16 107.6(9) . . ?
C6 C16 H16 107.6(6) . . ?
C17 C16 H16 107.6(8) . . ?
C16 C17 H17A 109.5(9) . . ?
C16 C17 H17B 109.5(8) . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5(8) . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5(9) . . ?
C16 C18 H18B 109.5(8) . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5(9) . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 C20 110.6(11) . . ?
C11 C19 C21 112.2(12) . . ?
C20 C19 C21 111.0(12) . . ?
C11 C19 H19 107.6(6) . . ?
C20 C19 H19 107.6(9) . . ?
C21 C19 H19 107.6(7) . . ?
C19 C20 H20A 109.5(9) . . ?
C19 C20 H20B 109.5(8) . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5(8) . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5(8) . . ?
C19 C21 H21B 109.5(9) . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5(8) . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C15 112.5(11) . . ?
C24 C22 C23 112.2(14) . . ?
C15 C22 C23 109.9(11) . . ?
C24 C22 H22 107.3(10) . . ?
C15 C22 H22 107.3(5) . . ?
C23 C22 H22 107.3(9) . . ?
C22 C23 H23A 109.5(9) . . ?
C22 C23 H23B 109.5(9) . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5(9) . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5(10) . . ?
C22 C24 H24B 109.5(10) . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5(9) . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 N3 C29 120 . . ?
C25 N3 Mo1 117.3(3) . . ?
C29 N3 Mo1 122.5(3) . . ?
N3 C25 C26 120 . . ?
N3 C25 H25 120 . . ?
C26 C25 H25 120 . . ?
C27 C26 C25 120 . . ?
C27 C26 H26 120 . . ?
C25 C26 H26 120 . . ?
C26 C27 C28 120 . . ?
C26 C27 H27 120 . . ?
C28 C27 H27 120 . . ?
C27 C28 C29 120 . . ?
C27 C28 H28 120 . . ?
C29 C28 H28 120 . . ?
C28 C29 N3 120 . . ?
C28 C29 H29 120 . . ?
N3 C29 H29 120 . . ?
C30 N4 C34 120 . . ?
C30 N4 Mo1 116.8(3) . . ?
C34 N4 Mo1 123.1(3) . . ?
C31 C30 N4 120 . . ?
C31 C30 H30 120 . . ?
N4 C30 H30 120 . . ?
C30 C31 C32 120 . . ?
C30 C31 H31 120 . . ?
C32 C31 H31 120 . . ?
C33 C32 C31 120 . . ?
C33 C32 H32 120 . . ?
C31 C32 H32 120 . . ?
C32 C33 C34 120 . . ?
C32 C33 H33 120 . . ?
C34 C33 H33 120 . . ?
C33 C34 N4 120 . . ?
C33 C34 H34 120 . . ?
N4 C34 H34 120 . . ?
C36 C35 C37 126(3) . . ?
C36 C35 H35 117(2) . . ?
C37 C35 H35 117(2) . . ?
C35 C36 C37 114(3) . 3_654 ?
C35 C36 H36 123(2) . . ?
C37 C36 H36 123(3) 3_654 . ?
C38 C37 C35 128(4) . . ?
C38 C37 C36 112(4) . 3_654 ?
C35 C37 C36 120(3) . 3_654 ?
C37 C38 H38A 109(2) . . ?
C37 C38 H38B 110(3) . . ?
H38A C38 H38B 109.47(7) . . ?
C37 C38 H38C 110(2) . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 N2 1.758(9) . ?
Mo1 N1 1.773(10) . ?
Mo1 Cl1 2.395(3) . ?
Mo1 N3 2.396(5) . ?
Mo1 Cl2 2.397(3) . ?
Mo1 N4 2.422(6) . ?
N1 C1 1.374(12) . ?
N2 C10 1.370(11) . ?
C1 C2 1.39 . ?
C1 C6 1.39 . ?
C2 C3 1.39 . ?
C2 C7 1.549(14) . ?
C3 C4 1.39 . ?
C3 H3 0.93 . ?
C4 C5 1.39 . ?
C4 H4 0.93 . ?
C5 C6 1.39 . ?
C5 H5 0.93 . ?
C6 C16 1.525(14) . ?
C7 C9 1.46(2) . ?
C7 C8 1.52(2) . ?
C7 H7 0.98 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C11 1.39 . ?
C10 C15 1.39 . ?
C11 C12 1.39 . ?
C11 C19 1.507(14) . ?
C12 C13 1.39 . ?
C12 H12 0.93 . ?
C13 C14 1.39 . ?
C13 H13 0.93 . ?
C14 C15 1.39 . ?
C14 H14 0.93 . ?
C15 C22 1.53(2) . ?
C16 C18 1.52(2) . ?
C16 C17 1.54(2) . ?
C16 H16 0.98 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 C20 1.52(2) . ?
C19 C21 1.54(2) . ?
C19 H19 0.98 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C24 1.53(2) . ?
C22 C23 1.54(2) . ?
C22 H22 0.98 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
N3 C25 1.39 . ?
N3 C29 1.39 . ?
C25 C26 1.39 . ?
C25 H25 0.93 . ?
C26 C27 1.39 . ?
C26 H26 0.93 . ?
C27 C28 1.39 . ?
C27 H27 0.93 . ?
C28 C29 1.39 . ?
C28 H28 0.93 . ?
C29 H29 0.93 . ?
N4 C30 1.39 . ?
N4 C34 1.39 . ?
C30 C31 1.39 . ?
C30 H30 0.93 . ?
C31 C32 1.39 . ?
C31 H31 0.93 . ?
C32 C33 1.39 . ?
C32 H32 0.93 . ?
C33 C34 1.39 . ?
C33 H33 0.93 . ?
C34 H34 0.93 . ?
C35 C36 1.29(4) . ?
C35 C37 1.33(4) . ?
C35 H35 0.93 . ?
C36 C37 1.42(4) 3_654 ?
C36 H36 0.93 . ?
C37 C38 1.25(4) . ?
C37 C36 1.42(4) 3_654 ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.9600(13) . ?
