#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:10:05 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179778 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/74/7007417.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_7007417
loop_
_publ_author_name
'Hoffman, Justin T.'
'Tran, Ba L.'
'Carrano, Carl J.'
_publ_section_title
;
 Oxidation-state and metal-ion dependent stereoisomerization in oxo
 molybdenum and tungsten complexes of a bulky alkoxy heteroscorpionate
 ligand.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3822
_journal_page_last               3830
_journal_paper_doi               10.1039/b604751c
_journal_year                    2006
_chemical_formula_sum            'C30 H32 Cl3 Mo N5 O2'
_chemical_formula_weight         696.90
_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                93.312(4)
_cell_angle_beta                 91.687(4)
_cell_angle_gamma                93.927(4)
_cell_formula_units_Z            4
_cell_length_a                   12.3441(11)
_cell_length_b                   15.8510(14)
_cell_length_c                   15.9522(15)
_cell_measurement_reflns_used    8231
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.38
_cell_volume                     3107.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57348
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_type   SADABS-multiscan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         15147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0507
_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)+(0.0733P)²+2.0491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                9868
_reflns_number_total             15147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604751c.txt
_cod_data_source_block           justin103_Compound_7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007417
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.72772(2) 0.20613(2) 0.567869(18) 0.02592(9) Uani 1 1 d . . .
Cl1 Cl 0.57494(8) 0.18436(7) 0.65955(6) 0.0443(3) Uani 1 1 d . . .
O1 O 0.8298(2) 0.24305(16) 0.63669(15) 0.0337(6) Uani 1 1 d . . .
O2 O 0.62597(19) 0.17821(14) 0.46711(14) 0.0262(5) Uani 1 1 d . . .
N2 N 0.8407(2) 0.22043(18) 0.46370(17) 0.0257(6) Uani 1 1 d . . .
N1 N 0.8095(2) 0.26524(18) 0.39705(18) 0.0263(6) Uani 1 1 d . . .
N4 N 0.6872(2) 0.33454(18) 0.53952(17) 0.0267(6) Uani 1 1 d . . .
N3 N 0.6839(2) 0.35620(17) 0.45760(17) 0.0257(6) Uani 1 1 d . . .
N5 N 0.7448(2) 0.07322(19) 0.58262(19) 0.0311(7) Uani 1 1 d . . .
C1 C 0.8855(3) 0.3258(3) 0.2669(2) 0.0441(10) Uani 1 1 d . . .
H1B H 0.8132 0.3437 0.2605 0.066 Uiso 1 1 calc R . .
H1C H 0.9011 0.2893 0.2194 0.066 Uiso 1 1 calc R . .
H1D H 0.9366 0.3745 0.2707 0.066 Uiso 1 1 calc R . .
C2 C 0.8946(3) 0.2788(2) 0.3456(2) 0.0330(9) Uani 1 1 d . . .
C3 C 0.9812(3) 0.2418(2) 0.3802(2) 0.0349(9) Uani 1 1 d . . .
H3A H 1.0506 0.2407 0.3591 0.042 Uiso 1 1 calc R . .
C4 C 0.9452(3) 0.2063(2) 0.4529(2) 0.0319(8) Uani 1 1 d . . .
C5 C 1.0072(3) 0.1581(3) 0.5133(3) 0.0485(11) Uani 1 1 d . . .
H5A H 0.9608 0.1413 0.5576 0.073 Uiso 1 1 calc R . .
H5B H 1.0683 0.1933 0.5367 0.073 Uiso 1 1 calc R . .
H5C H 1.0323 0.1086 0.4845 0.073 Uiso 1 1 calc R . .
C6 C 0.6338(4) 0.4757(3) 0.3696(3) 0.0443(10) Uani 1 1 d . . .
H6A H 0.6516 0.4371 0.3243 0.066 Uiso 1 1 calc R . .
H6B H 0.6808 0.5265 0.3696 0.066 Uiso 1 1 calc R . .
H6C H 0.5597 0.4893 0.3625 0.066 Uiso 1 1 calc R . .
C7 C 0.6485(3) 0.4353(2) 0.4514(2) 0.0323(8) Uani 1 1 d . . .
C8 C 0.6327(3) 0.4656(2) 0.5315(3) 0.0387(10) Uani 1 1 d . . .
H8A H 0.6100 0.5187 0.5476 0.046 Uiso 1 1 calc R . .
C9 C 0.6568(3) 0.4024(2) 0.5849(2) 0.0340(9) Uani 1 1 d . . .
C10 C 0.6550(4) 0.4048(3) 0.6783(3) 0.0498(11) Uani 1 1 d . . .
H10A H 0.6752 0.3516 0.6974 0.075 Uiso 1 1 calc R . .
H10B H 0.5832 0.4150 0.6960 0.075 Uiso 1 1 calc R . .
H10C H 0.7054 0.4495 0.7015 0.075 Uiso 1 1 calc R . .
C11 C 0.7006(3) 0.2928(2) 0.3907(2) 0.0259(8) Uani 1 1 d . . .
H11A H 0.6926 0.3192 0.3371 0.031 Uiso 1 1 calc R . .
C12 C 0.6119(3) 0.2172(2) 0.3917(2) 0.0260(8) Uani 1 1 d . . .
C13 C 0.5003(3) 0.2555(2) 0.3896(2) 0.0259(8) Uani 1 1 d . . .
C14 C 0.4478(3) 0.2690(2) 0.4648(2) 0.0327(8) Uani 1 1 d . . .
H14A H 0.4793 0.2535 0.5147 0.039 Uiso 1 1 calc R . .
C15 C 0.3481(3) 0.3055(2) 0.4656(3) 0.0385(9) Uani 1 1 d . . .
H15A H 0.3133 0.3137 0.5160 0.046 Uiso 1 1 calc R . .
C16 C 0.3009(3) 0.3297(2) 0.3921(3) 0.0376(9) Uani 1 1 d . . .
H16A H 0.2343 0.3537 0.3930 0.045 Uiso 1 1 calc R . .
C17 C 0.3524(3) 0.3182(2) 0.3177(3) 0.0387(10) Uani 1 1 d . . .
H17A H 0.3212 0.3350 0.2682 0.046 Uiso 1 1 calc R . .
C18 C 0.4520(3) 0.2812(2) 0.3165(2) 0.0317(8) Uani 1 1 d . . .
H18A H 0.4866 0.2737 0.2659 0.038 Uiso 1 1 calc R . .
C19 C 0.6245(3) 0.1536(2) 0.3166(2) 0.0284(8) Uani 1 1 d . . .
C20 C 0.6086(3) 0.0672(3) 0.3271(3) 0.0427(10) Uani 1 1 d . . .
H20A H 0.5903 0.0490 0.3796 0.051 Uiso 1 1 calc R . .
C21 C 0.6192(4) 0.0080(3) 0.2615(3) 0.0563(13) Uani 1 1 d . . .
H21A H 0.6066 -0.0494 0.2699 0.068 Uiso 1 1 calc R . .
C22 C 0.6487(4) 0.0335(3) 0.1834(3) 0.0538(12) Uani 1 1 d . . .
H22A H 0.6578 -0.0063 0.1395 0.065 Uiso 1 1 calc R . .
C23 C 0.6641(4) 0.1182(3) 0.1717(3) 0.0473(11) Uani 1 1 d . . .
H23A H 0.6826 0.1359 0.1191 0.057 Uiso 1 1 calc R . .
C24 C 0.6525(3) 0.1779(3) 0.2369(2) 0.0383(9) Uani 1 1 d . . .
H24A H 0.6636 0.2352 0.2275 0.046 Uiso 1 1 calc R . .
C25 C 0.6698(4) 0.0159(3) 0.5459(3) 0.0621(14) Uani 1 1 d . . .
H25A H 0.6156 0.0354 0.5119 0.074 Uiso 1 1 calc R . .
C26 C 0.6689(5) -0.0683(3) 0.5557(3) 0.0687(15) Uani 1 1 d . . .
H26A H 0.6163 -0.1053 0.5276 0.082 Uiso 1 1 calc R . .
C27 C 0.7467(4) -0.0992(3) 0.6077(3) 0.0574(13) Uani 1 1 d . . .
H27A H 0.7481 -0.1569 0.6150 0.069 Uiso 1 1 calc R . .
C28 C 0.8208(4) -0.0425(3) 0.6476(3) 0.0564(13) Uani 1 1 d . . .
H28A H 0.8734 -0.0610 0.6838 0.068 Uiso 1 1 calc R . .
C29 C 0.8183(3) 0.0428(3) 0.6346(3) 0.0427(10) Uani 1 1 d . . .
H29A H 0.8696 0.0807 0.6629 0.051 Uiso 1 1 calc R . .
Mo2 Mo 0.75772(2) -0.231597(19) 0.930709(18) 0.02545(9) Uani 1 1 d . . .
Cl2 Cl 0.87673(8) -0.23516(7) 0.81060(6) 0.0394(2) Uani 1 1 d . . .
O3 O 0.64235(19) -0.28368(16) 0.88703(15) 0.0323(6) Uani 1 1 d . . .
O4 O 0.88119(18) -0.18281(15) 1.00701(14) 0.0276(5) Uani 1 1 d . . .
N7 N 0.8401(2) -0.34942(18) 1.06370(18) 0.0278(7) Uani 1 1 d . . .
N6 N 0.8132(2) -0.34897(19) 0.97968(18) 0.0284(7) Uani 1 1 d . . .
N9 N 0.7246(2) -0.24863(18) 1.12099(17) 0.0278(7) Uani 1 1 d . . .
N8 N 0.6772(2) -0.21949(18) 1.05049(17) 0.0269(7) Uani 1 1 d . . .
N10 N 0.7244(2) -0.10525(19) 0.89616(18) 0.0285(7) Uani 1 1 d . . .
C30 C 0.9089(4) -0.4458(3) 1.1704(3) 0.0538(12) Uani 1 1 d . . .
H30A H 0.9062 -0.3959 1.2072 0.081 Uiso 1 1 calc R . .
H30B H 0.9821 -0.4627 1.1694 0.081 Uiso 1 1 calc R . .
H30C H 0.8622 -0.4907 1.1904 0.081 Uiso 1 1 calc R . .
C31 C 0.8719(3) -0.4272(2) 1.0835(3) 0.0378(9) Uani 1 1 d . . .
C32 C 0.8619(3) -0.4769(3) 1.0110(3) 0.0415(10) Uani 1 1 d . . .
H32A H 0.8761 -0.5338 1.0048 0.050 Uiso 1 1 calc R . .
C33 C 0.8264(3) -0.4271(2) 0.9478(2) 0.0358(9) Uani 1 1 d . . .
C34 C 0.8024(4) -0.4515(3) 0.8567(3) 0.0489(11) Uani 1 1 d . . .
H34A H 0.7800 -0.4032 0.8289 0.073 Uiso 1 1 calc R . .
H34B H 0.7453 -0.4959 0.8515 0.073 Uiso 1 1 calc R . .
H34C H 0.8665 -0.4710 0.8315 0.073 Uiso 1 1 calc R . .
C35 C 0.6789(4) -0.2837(3) 1.2689(3) 0.0543(12) Uani 1 1 d . . .
H35A H 0.7526 -0.2995 1.2711 0.081 Uiso 1 1 calc R . .
H35B H 0.6306 -0.3323 1.2776 0.081 Uiso 1 1 calc R . .
H35C H 0.6695 -0.2402 1.3119 0.081 Uiso 1 1 calc R . .
C36 C 0.6538(3) -0.2515(2) 1.1848(2) 0.0345(9) Uani 1 1 d . . .
C37 C 0.5595(3) -0.2218(3) 1.1540(2) 0.0374(9) Uani 1 1 d . . .
H37A H 0.4961 -0.2157 1.1831 0.045 Uiso 1 1 calc R . .
C38 C 0.5763(3) -0.2026(2) 1.0710(2) 0.0319(8) Uani 1 1 d . . .
C39 C 0.4998(3) -0.1688(3) 1.0097(3) 0.0447(11) Uani 1 1 d . . .
H39A H 0.5349 -0.1619 0.9574 0.067 Uiso 1 1 calc R . .
H39B H 0.4781 -0.1149 1.0314 0.067 Uiso 1 1 calc R . .
H39C H 0.4368 -0.2076 1.0007 0.067 Uiso 1 1 calc R . .
C40 C 0.8361(3) -0.2731(2) 1.1177(2) 0.0285(8) Uani 1 1 d . . .
H40A H 0.8596 -0.2858 1.1745 0.034 Uiso 1 1 calc R . .
C41 C 0.9161(3) -0.2010(2) 1.0876(2) 0.0270(8) Uani 1 1 d . . .
C42 C 0.9190(3) -0.1205(2) 1.1458(2) 0.0341(9) Uani 1 1 d . . .
C43 C 0.9554(3) -0.0449(3) 1.1122(3) 0.0442(10) Uani 1 1 d . . .
H43A H 0.9764 -0.0457 1.0567 0.053 Uiso 1 1 calc R . .
C44 C 0.9609(4) 0.0314(3) 1.1593(4) 0.0655(15) Uani 1 1 d . . .
H44A H 0.9871 0.0811 1.1363 0.079 Uiso 1 1 calc R . .
C45 C 0.9270(4) 0.0329(3) 1.2410(4) 0.0708(17) Uani 1 1 d . . .
H45A H 0.9263 0.0843 1.2720 0.085 Uiso 1 1 calc R . .
C46 C 0.8943(4) -0.0405(4) 1.2767(3) 0.0661(15) Uani 1 1 d . . .
H46A H 0.8742 -0.0389 1.3324 0.079 Uiso 1 1 calc R . .
C47 C 0.8911(4) -0.1183(3) 1.2295(3) 0.0488(11) Uani 1 1 d . . .
H47A H 0.8702 -0.1683 1.2544 0.059 Uiso 1 1 calc R . .
C48 C 1.0303(3) -0.2349(2) 1.0850(2) 0.0291(8) Uani 1 1 d . . .
C49 C 1.0905(3) -0.2458(3) 1.1582(2) 0.0374(9) Uani 1 1 d . . .
H49A H 1.0613 -0.2328 1.2101 0.045 Uiso 1 1 calc R . .
C50 C 1.1928(3) -0.2758(3) 1.1552(3) 0.0431(10) Uani 1 1 d . . .
H50A H 1.2323 -0.2825 1.2046 0.052 Uiso 1 1 calc R . .
C51 C 1.2361(3) -0.2956(3) 1.0788(3) 0.0424(10) Uani 1 1 d . . .
H51A H 1.3045 -0.3165 1.0764 0.051 Uiso 1 1 calc R . .
C52 C 1.1778(3) -0.2845(3) 1.0058(3) 0.0439(10) Uani 1 1 d . . .
H52A H 1.2076 -0.2973 0.9541 0.053 Uiso 1 1 calc R . .
C53 C 1.0748(3) -0.2541(2) 1.0087(2) 0.0345(9) Uani 1 1 d . . .
H53A H 1.0360 -0.2468 0.9590 0.041 Uiso 1 1 calc R . .
C54 C 0.6705(4) -0.0931(3) 0.8240(3) 0.0452(11) Uani 1 1 d . . .
H54A H 0.6460 -0.1404 0.7897 0.054 Uiso 1 1 calc R . .
C55 C 0.6494(4) -0.0145(3) 0.7982(3) 0.0517(12) Uani 1 1 d . . .
H55A H 0.6085 -0.0095 0.7491 0.062 Uiso 1 1 calc R . .
C56 C 0.6889(4) 0.0561(3) 0.8451(3) 0.0474(11) Uani 1 1 d . . .
H56A H 0.6780 0.1100 0.8276 0.057 Uiso 1 1 calc R . .
C57 C 0.7451(4) 0.0457(3) 0.9188(3) 0.0493(11) Uani 1 1 d . . .
H57A H 0.7726 0.0926 0.9525 0.059 Uiso 1 1 calc R . .
C58 C 0.7604(3) -0.0348(3) 0.9423(3) 0.0433(10) Uani 1 1 d . . .
H58A H 0.7977 -0.0409 0.9929 0.052 Uiso 1 1 calc R . .
Cl6 Cl 0.94020(15) 0.50129(10) 0.62676(11) 0.0918(5) Uani 1 1 d . . .
Cl4 Cl 1.35726(14) -0.39912(11) 0.85908(12) 0.0946(5) Uani 1 1 d . . .
Cl5 Cl 1.10584(13) 0.38692(14) 0.58829(12) 0.1098(7) Uani 1 1 d . . .
Cl3 Cl 1.47390(17) -0.54884(11) 0.87685(13) 0.1089(6) Uani 1 1 d . . .
C101 C 0.9687(4) 0.4041(3) 0.5768(3) 0.0638(14) Uani 1 1 d . . .
H10D H 0.9257 0.3586 0.6008 0.077 Uiso 1 1 calc R . .
H10E H 0.9487 0.4039 0.5175 0.077 Uiso 1 1 calc R . .
C100 C 1.4738(7) -0.4398(4) 0.8906(6) 0.132(3) Uani 1 1 d . . .
H10F H 1.4877 -0.4235 0.9497 0.159 Uiso 1 1 calc R . .
H10G H 1.5332 -0.4146 0.8599 0.159 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'
Cl Cl 0.1484 0.1585 '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
O1 Mo1 O2 166.70(11) . . ?
O1 Mo1 N5 96.69(12) . . ?
O2 Mo1 N5 90.73(10) . . ?
O1 Mo1 N4 92.65(11) . . ?
O2 Mo1 N4 80.25(10) . . ?
N5 Mo1 N4 170.63(11) . . ?
O1 Mo1 N2 89.27(11) . . ?
O2 Mo1 N2 78.85(10) . . ?
N5 Mo1 N2 97.00(11) . . ?
N4 Mo1 N2 83.82(10) . . ?
O1 Mo1 Cl1 102.39(9) . . ?
O2 Mo1 Cl1 89.37(7) . . ?
N5 Mo1 Cl1 83.52(8) . . ?
N4 Mo1 Cl1 93.78(8) . . ?
N2 Mo1 Cl1 168.21(8) . . ?
C12 O2 Mo1 132.4(2) . . ?
C4 N2 N1 106.1(3) . . ?
C4 N2 Mo1 134.8(2) . . ?
N1 N2 Mo1 118.2(2) . . ?
C2 N1 N2 110.2(3) . . ?
C2 N1 C11 129.5(3) . . ?
N2 N1 C11 120.3(3) . . ?
C9 N4 N3 105.7(3) . . ?
C9 N4 Mo1 135.0(2) . . ?
N3 N4 Mo1 119.2(2) . . ?
C7 N3 N4 111.0(3) . . ?
C7 N3 C11 128.6(3) . . ?
N4 N3 C11 119.7(3) . . ?
C29 N5 C25 116.1(4) . . ?
C29 N5 Mo1 124.3(3) . . ?
C25 N5 Mo1 119.1(3) . . ?
N1 C2 C3 106.9(3) . . ?
N1 C2 C1 122.8(3) . . ?
C3 C2 C1 130.3(3) . . ?
C2 C3 C4 106.6(3) . . ?
N2 C4 C3 110.2(3) . . ?
N2 C4 C5 121.5(3) . . ?
C3 C4 C5 128.3(3) . . ?
C8 C7 N3 106.2(3) . . ?
C8 C7 C6 130.4(3) . . ?
N3 C7 C6 123.5(3) . . ?
C7 C8 C9 107.5(3) . . ?
N4 C9 C8 109.6(3) . . ?
N4 C9 C10 121.9(3) . . ?
C8 C9 C10 128.5(3) . . ?
N1 C11 N3 110.3(3) . . ?
N1 C11 C12 112.3(3) . . ?
N3 C11 C12 110.5(3) . . ?
O2 C12 C19 110.3(3) . . ?
O2 C12 C13 109.4(3) . . ?
C19 C12 C13 112.1(3) . . ?
O2 C12 C11 107.6(3) . . ?
C19 C12 C11 110.2(3) . . ?
C13 C12 C11 107.1(3) . . ?
C18 C13 C14 118.2(3) . . ?
C18 C13 C12 122.9(3) . . ?
C14 C13 C12 118.8(3) . . ?
C13 C14 C15 120.4(4) . . ?
C16 C15 C14 120.4(4) . . ?
C17 C16 C15 119.9(4) . . ?
C16 C17 C18 119.9(4) . . ?
C13 C18 C17 121.1(4) . . ?
C20 C19 C24 117.1(3) . . ?
C20 C19 C12 119.6(3) . . ?
C24 C19 C12 123.3(3) . . ?
C21 C20 C19 121.5(4) . . ?
C20 C21 C22 120.3(4) . . ?
C23 C22 C21 119.0(4) . . ?
C22 C23 C24 121.0(4) . . ?
C23 C24 C19 121.1(4) . . ?
N5 C25 C26 123.8(5) . . ?
C25 C26 C27 119.5(5) . . ?
C28 C27 C26 117.8(4) . . ?
C27 C28 C29 120.1(4) . . ?
N5 C29 C28 122.6(4) . . ?
O3 Mo2 O4 166.31(11) . . ?
O3 Mo2 N10 97.60(11) . . ?
O4 Mo2 N10 90.16(10) . . ?
O3 Mo2 N8 89.28(11) . . ?
O4 Mo2 N8 78.91(10) . . ?
N10 Mo2 N8 93.95(11) . . ?
O3 Mo2 N6 91.79(11) . . ?
O4 Mo2 N6 80.23(10) . . ?
N10 Mo2 N6 170.38(11) . . ?
N8 Mo2 N6 84.03(11) . . ?
O3 Mo2 Cl2 100.72(8) . . ?
O4 Mo2 Cl2 91.00(7) . . ?
N10 Mo2 Cl2 86.15(8) . . ?
N8 Mo2 Cl2 169.91(8) . . ?
N6 Mo2 Cl2 94.20(8) . . ?
C41 O4 Mo2 132.6(2) . . ?
C31 N7 N6 110.8(3) . . ?
C31 N7 C40 128.9(3) . . ?
N6 N7 C40 120.3(3) . . ?
C33 N6 N7 105.7(3) . . ?
C33 N6 Mo2 135.8(3) . . ?
N7 N6 Mo2 118.5(2) . . ?
C36 N9 N8 111.0(3) . . ?
C36 N9 C40 130.1(3) . . ?
N8 N9 C40 118.9(3) . . ?
C38 N8 N9 106.1(3) . . ?
C38 N8 Mo2 133.1(2) . . ?
N9 N8 Mo2 119.6(2) . . ?
C58 N10 C54 115.9(3) . . ?
C58 N10 Mo2 122.9(3) . . ?
C54 N10 Mo2 121.1(3) . . ?
C32 C31 N7 106.1(3) . . ?
C32 C31 C30 131.1(4) . . ?
N7 C31 C30 122.8(4) . . ?
C31 C32 C33 107.4(3) . . ?
N6 C33 C32 109.9(3) . . ?
N6 C33 C34 121.2(4) . . ?
C32 C33 C34 128.8(4) . . ?
N9 C36 C37 105.9(3) . . ?
N9 C36 C35 124.3(3) . . ?
C37 C36 C35 129.7(4) . . ?
C36 C37 C38 107.4(3) . . ?
N8 C38 C37 109.5(3) . . ?
N8 C38 C39 121.6(3) . . ?
C37 C38 C39 128.9(3) . . ?
N7 C40 N9 109.7(3) . . ?
N7 C40 C41 110.4(3) . . ?
N9 C40 C41 112.6(3) . . ?
O4 C41 C42 109.4(3) . . ?
O4 C41 C48 110.0(3) . . ?
C42 C41 C48 109.9(3) . . ?
O4 C41 C40 107.5(3) . . ?
C42 C41 C40 112.2(3) . . ?
C48 C41 C40 107.7(3) . . ?
C47 C42 C43 118.4(4) . . ?
C47 C42 C41 124.6(4) . . ?
C43 C42 C41 117.0(3) . . ?
C44 C43 C42 121.6(5) . . ?
C45 C44 C43 119.1(5) . . ?
C46 C45 C44 120.6(4) . . ?
C45 C46 C47 120.3(5) . . ?
C42 C47 C46 119.8(5) . . ?
C53 C48 C49 118.8(3) . . ?
C53 C48 C41 119.7(3) . . ?
C49 C48 C41 121.5(3) . . ?
C50 C49 C48 121.1(4) . . ?
C51 C50 C49 119.7(4) . . ?
C50 C51 C52 119.9(4) . . ?
C51 C52 C53 120.6(4) . . ?
C48 C53 C52 120.0(4) . . ?
N10 C54 C55 123.5(4) . . ?
C56 C55 C54 119.5(4) . . ?
C55 C56 C57 118.2(4) . . ?
C56 C57 C58 119.2(4) . . ?
N10 C58 C57 123.5(4) . . ?
Cl5 C101 Cl6 111.1(3) . . ?
Cl4 C100 Cl3 114.8(4) . . ?
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 O1 1.697(2) . ?
Mo1 O2 2.020(2) . ?
Mo1 N5 2.157(3) . ?
Mo1 N4 2.198(3) . ?
Mo1 N2 2.212(3) . ?
Mo1 Cl1 2.4385(10) . ?
O2 C12 1.396(4) . ?
N2 C4 1.339(4) . ?
N2 N1 1.373(4) . ?
N1 C2 1.365(4) . ?
N1 C11 1.444(4) . ?
N4 C9 1.342(4) . ?
N4 N3 1.370(4) . ?
N3 C7 1.364(4) . ?
N3 C11 1.452(4) . ?
N5 C29 1.343(5) . ?
N5 C25 1.347(5) . ?
C1 C2 1.500(5) . ?
C2 C3 1.372(5) . ?
C3 C4 1.390(5) . ?
C4 C5 1.490(5) . ?
C6 C7 1.498(5) . ?
C7 C8 1.363(5) . ?
C8 C9 1.394(5) . ?
C9 C10 1.488(6) . ?
C11 C12 1.567(5) . ?
C12 C19 1.540(5) . ?
C12 C13 1.543(5) . ?
C13 C18 1.388(5) . ?
C13 C14 1.392(5) . ?
C14 C15 1.396(5) . ?
C15 C16 1.379(6) . ?
C16 C17 1.371(6) . ?
C17 C18 1.398(5) . ?
C19 C20 1.391(5) . ?
C19 C24 1.395(5) . ?
C20 C21 1.381(6) . ?
C21 C22 1.384(7) . ?
C22 C23 1.367(7) . ?
C23 C24 1.383(5) . ?
C25 C26 1.353(6) . ?
C26 C27 1.383(7) . ?
C27 C28 1.355(7) . ?
C28 C29 1.383(6) . ?
Mo2 O3 1.706(2) . ?
Mo2 O4 2.006(2) . ?
Mo2 N10 2.170(3) . ?
Mo2 N8 2.184(3) . ?
Mo2 N6 2.203(3) . ?
Mo2 Cl2 2.4489(10) . ?
O4 C41 1.397(4) . ?
N7 C31 1.370(5) . ?
N7 N6 1.372(4) . ?
N7 C40 1.449(4) . ?
N6 C33 1.334(5) . ?
N9 C36 1.363(5) . ?
N9 N8 1.371(4) . ?
N9 C40 1.456(4) . ?
N8 C38 1.337(5) . ?
N10 C58 1.343(5) . ?
N10 C54 1.343(5) . ?
C30 C31 1.499(6) . ?
C31 C32 1.359(6) . ?
C32 C33 1.395(6) . ?
C33 C34 1.498(5) . ?
C35 C36 1.494(5) . ?
C36 C37 1.373(5) . ?
C37 C38 1.394(5) . ?
C38 C39 1.487(5) . ?
C40 C41 1.565(5) . ?
C41 C42 1.532(5) . ?
C41 C48 1.543(5) . ?
C42 C47 1.388(6) . ?
C42 C43 1.392(6) . ?
C43 C44 1.383(6) . ?
C44 C45 1.380(8) . ?
C45 C46 1.365(8) . ?
C46 C47 1.405(6) . ?
C48 C53 1.377(5) . ?
C48 C49 1.392(5) . ?
C49 C50 1.381(5) . ?
C50 C51 1.373(6) . ?
C51 C52 1.377(6) . ?
C52 C53 1.391(5) . ?
C54 C55 1.375(6) . ?
C55 C56 1.363(6) . ?
C56 C57 1.372(6) . ?
C57 C58 1.375(6) . ?
Cl6 C101 1.755(5) . ?
Cl4 C100 1.692(7) . ?
Cl5 C101 1.739(5) . ?
Cl3 C100 1.730(6) . ?
