#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:36:10 +0300 (Fri, 05 May 2023) $
#$Revision: 283510 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/64/7246428.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_7246428
loop_
_publ_author_name
'Land, Michael A.'
'Robertson, Katherine N.'
'Clyburne, Jason A. C.'
'Barry, Seán T'
_publ_section_title
;
 Disturbance of intermolecular forces: eutectics as a new tool for the
 preparation of vapor-phase deposition precursors.
;
_journal_issue                   12
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              8336
_journal_page_last               8340
_journal_paper_doi               10.1039/d2cp05341a
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C20 H49 Cl5 Mo2 N5, C12 H28 Cl2 Mo N2 O2'
_chemical_formula_sum            'C32 H77 Cl7 Mo3 N7 O2'
_chemical_formula_weight         1127.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-20 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                113.368(5)
_cell_angle_beta                 108.738(5)
_cell_angle_gamma                97.767(5)
_cell_formula_units_Z            2
_cell_length_a                   11.6961(18)
_cell_length_b                   15.988(3)
_cell_length_c                   16.238(3)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      26.2861
_cell_measurement_theta_min      2.3136
_cell_volume                     2516.4(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.0.11 RC8'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            116258
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.511
_diffrn_reflns_theta_min         1.893
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.0151
_exptl_absorpt_correction_T_min  0.0030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       prism
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         10357
_refine_ls_number_restraints     1414
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.1420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+87.4166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3059
_refine_ls_wR_factor_ref         0.3130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8461
_reflns_number_total             10357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp05341a3.cif
_cod_data_source_block           Cocrystal4and3_ML_SB_053
_cod_depositor_comments
'Adding full bibliography for 7246426--7246428.cif.'
_cod_original_cell_volume        2516.4(7)
_cod_database_code               7246428
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.945
_diffrn_source_source            'microfocus sealed tube'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.41644(13) 0.24031(10) 0.31565(12) 0.0555(4) Uani 1 1 d D . . . .
Cl2 Cl 0.6676(4) 0.3009(3) 0.3949(3) 0.0501(9) Uani 1 1 d . . . . .
Cl3 Cl 0.4393(4) 0.2739(3) 0.4798(4) 0.0614(11) Uani 1 1 d . . . . .
O1 O 0.8344(10) 0.4193(8) 0.3035(8) 0.049(2) Uani 1 1 d . . . . .
O2 O 0.7846(11) 0.5805(8) 0.3218(8) 0.054(3) Uani 1 1 d . . . . .
N1 N 0.2666(12) 0.1624(9) 0.2627(12) 0.063(4) Uani 1 1 d D . . . .
N2 N 0.3965(12) 0.3482(9) 0.3237(9) 0.048(3) Uani 1 1 d . . . . .
N3 N 0.4710(13) 0.1986(10) 0.1893(11) 0.065(4) Uani 1 1 d D . . . .
H3NA H 0.490525 0.250427 0.183295 0.097 Uiso 1 1 calc R U . A 1
H3NB H 0.541488 0.183647 0.206841 0.097 Uiso 1 1 calc R U . A 1
Cl1A Cl 0.5030(10) 0.0892(7) 0.3428(8) 0.045(2) Uani 0.5 1 d D U P B 1
Cl4A Cl 0.7271(10) 0.1046(8) 0.2539(7) 0.047(2) Uani 0.5 1 d D U P B 1
Cl5A Cl 0.9488(11) 0.2496(13) 0.4966(8) 0.048(3) Uani 0.5 1 d D U P B 1
Mo2A Mo 0.7345(4) 0.1524(3) 0.4173(3) 0.0410(9) Uani 0.5 1 d D . P B 1
N4A N 0.757(2) 0.0520(15) 0.4197(19) 0.045(5) Uani 0.5 1 d D U P B 1
N5A N 0.730(3) 0.2372(18) 0.5625(18) 0.043(5) Uani 0.5 1 d D U P B 1
H5NA H 0.791919 0.290871 0.591519 0.065 Uiso 0.5 1 calc R U P B 1
H5NB H 0.659389 0.252724 0.548643 0.065 Uiso 0.5 1 calc R U P B 1
C13A C 0.756(3) -0.0510(18) 0.385(2) 0.051(4) Uani 0.5 1 d D U P B 1
C14A C 0.846(3) -0.065(2) 0.341(2) 0.052(5) Uani 0.5 1 d D U P B 1
H14A H 0.891665 -0.003086 0.349992 0.079 Uiso 0.5 1 calc R U P B 1
H14B H 0.801237 -0.108966 0.269949 0.079 Uiso 0.5 1 calc R U P B 1
H14C H 0.907260 -0.091183 0.371617 0.079 Uiso 0.5 1 calc R U P B 1
C15A C 0.623(3) -0.114(2) 0.318(2) 0.055(6) Uani 0.5 1 d D U P B 1
H15A H 0.612228 -0.139255 0.249774 0.083 Uiso 0.5 1 calc R U P B 1
H15B H 0.563888 -0.076279 0.328392 0.083 Uiso 0.5 1 calc R U P B 1
H15C H 0.604238 -0.166637 0.332900 0.083 Uiso 0.5 1 calc R U P B 1
C16A C 0.802(3) -0.062(2) 0.481(2) 0.052(5) Uani 0.5 1 d D U P B 1
H16A H 0.750931 -0.123523 0.467878 0.077 Uiso 0.5 1 calc R U P B 1
H16B H 0.793947 -0.009940 0.533688 0.077 Uiso 0.5 1 calc R U P B 1
H16C H 0.891280 -0.060979 0.499850 0.077 Uiso 0.5 1 calc R U P B 1
C17A C 0.737(3) 0.210(2) 0.639(2) 0.048(5) Uani 0.5 1 d D U P B 1
C18A C 0.632(3) 0.117(2) 0.593(2) 0.052(6) Uani 0.5 1 d D U P B 1
H18A H 0.550093 0.127402 0.568251 0.078 Uiso 0.5 1 calc R U P B 1
H18B H 0.636315 0.095353 0.641910 0.078 Uiso 0.5 1 calc R U P B 1
H18C H 0.642757 0.068345 0.537811 0.078 Uiso 0.5 1 calc R U P B 1
C19A C 0.869(3) 0.200(2) 0.678(3) 0.054(6) Uani 0.5 1 d D U P B 1
H19A H 0.868761 0.136025 0.634720 0.081 Uiso 0.5 1 calc R U P B 1
H19B H 0.891041 0.207233 0.744694 0.081 Uiso 0.5 1 calc R U P B 1
H19C H 0.930337 0.248558 0.679348 0.081 Uiso 0.5 1 calc R U P B 1
C20A C 0.723(3) 0.291(3) 0.724(2) 0.055(7) Uani 0.5 1 d D U P B 1
H20A H 0.791100 0.349829 0.751788 0.083 Uiso 0.5 1 calc R U P B 1
H20B H 0.726145 0.272629 0.775520 0.083 Uiso 0.5 1 calc R U P B 1
H20C H 0.640790 0.301582 0.698388 0.083 Uiso 0.5 1 calc R U P B 1
Cl1B Cl 0.4990(11) 0.0780(7) 0.2993(8) 0.048(2) Uani 0.5 1 d D U P B 2
Cl4B Cl 0.7250(10) 0.1163(7) 0.2200(6) 0.044(2) Uani 0.5 1 d D U P B 2
Cl5B Cl 0.9415(11) 0.2413(13) 0.4624(7) 0.041(3) Uani 0.5 1 d D U P B 2
Mo2B Mo 0.7263(4) 0.1445(3) 0.3765(3) 0.0389(8) Uani 0.5 1 d D . P B 2
N4B N 0.747(2) 0.0394(14) 0.3656(19) 0.046(5) Uani 0.5 1 d D U P B 2
N5B N 0.719(3) 0.2143(17) 0.5224(18) 0.044(5) Uani 0.5 1 d D U P B 2
H5NC H 0.780837 0.268405 0.556597 0.066 Uiso 0.5 1 calc R U P B 2
H5ND H 0.648135 0.230231 0.511262 0.066 Uiso 0.5 1 calc R U P B 2
C13B C 0.757(3) -0.0615(18) 0.326(2) 0.056(5) Uani 0.5 1 d D U P B 2
C14B C 0.846(3) -0.065(2) 0.280(3) 0.057(6) Uani 0.5 1 d D U P B 2
H14D H 0.830703 -0.029243 0.242714 0.085 Uiso 0.5 1 calc R U P B 2
H14E H 0.832897 -0.131860 0.235153 0.085 Uiso 0.5 1 calc R U P B 2
H14F H 0.932494 -0.036937 0.330732 0.085 Uiso 0.5 1 calc R U P B 2
C15B C 0.627(3) -0.130(2) 0.259(3) 0.064(7) Uani 0.5 1 d D U P B 2
H15D H 0.584307 -0.108412 0.211621 0.096 Uiso 0.5 1 calc R U P B 2
H15E H 0.577735 -0.131442 0.297627 0.096 Uiso 0.5 1 calc R U P B 2
H15F H 0.632649 -0.193570 0.223731 0.096 Uiso 0.5 1 calc R U P B 2
C16B C 0.813(3) -0.076(2) 0.419(2) 0.053(5) Uani 0.5 1 d D U P B 2
H16D H 0.842633 -0.132056 0.402074 0.080 Uiso 0.5 1 calc R U P B 2
H16E H 0.747382 -0.084665 0.442992 0.080 Uiso 0.5 1 calc R U P B 2
H16F H 0.883990 -0.019091 0.470995 0.080 Uiso 0.5 1 calc R U P B 2
C17B C 0.724(3) 0.175(2) 0.590(3) 0.051(5) Uani 0.5 1 d D U P B 2
C18B C 0.622(3) 0.079(2) 0.534(2) 0.051(6) Uani 0.5 1 d D U P B 2
H18D H 0.558979 0.074712 0.474894 0.076 Uiso 0.5 1 calc R U P B 2
H18E H 0.581402 0.072457 0.576445 0.076 Uiso 0.5 1 calc R U P B 2
H18F H 0.660981 0.027610 0.515745 0.076 Uiso 0.5 1 calc R U P B 2
C19B C 0.856(3) 0.165(2) 0.629(3) 0.051(6) Uani 0.5 1 d D U P B 2
H19D H 0.871838 0.122822 0.573707 0.076 Uiso 0.5 1 calc R U P B 2
H19E H 0.861634 0.139046 0.674573 0.076 Uiso 0.5 1 calc R U P B 2
H19F H 0.918658 0.228621 0.663189 0.076 Uiso 0.5 1 calc R U P B 2
C20B C 0.704(3) 0.247(3) 0.677(3) 0.055(6) Uani 0.5 1 d D U P B 2
H20D H 0.768596 0.309198 0.708692 0.083 Uiso 0.5 1 calc R U P B 2
H20E H 0.710072 0.223878 0.725330 0.083 Uiso 0.5 1 calc R U P B 2
H20F H 0.619598 0.255262 0.653071 0.083 Uiso 0.5 1 calc R U P B 2
C1A C 0.150(2) 0.104(2) 0.260(3) 0.055(5) Uani 0.5 1 d D U P C 1
C2A C 0.172(3) 0.026(2) 0.289(3) 0.058(6) Uani 0.5 1 d D U P C 1
H2A H 0.092204 -0.011982 0.279850 0.087 Uiso 0.5 1 calc R U P C 1
H2B H 0.232627 0.055073 0.357813 0.087 Uiso 0.5 1 calc R U P C 1
H2C H 0.207242 -0.015447 0.246828 0.087 Uiso 0.5 1 calc R U P C 1
C3A C 0.107(4) 0.174(3) 0.332(3) 0.060(7) Uani 0.5 1 d D U P C 1
H3A H 0.075853 0.216742 0.305945 0.090 Uiso 0.5 1 calc R U P C 1
H3B H 0.178680 0.212709 0.396176 0.090 Uiso 0.5 1 calc R U P C 1
H3C H 0.038931 0.138893 0.339098 0.090 Uiso 0.5 1 calc R U P C 1
C4A C 0.052(3) 0.063(3) 0.157(2) 0.055(7) Uani 0.5 1 d D U P C 1
H4A H 0.066527 0.106947 0.130646 0.082 Uiso 0.5 1 calc R U P C 1
H4B H -0.032180 0.054977 0.157394 0.082 Uiso 0.5 1 calc R U P C 1
H4C H 0.058995 0.001214 0.116773 0.082 Uiso 0.5 1 calc R U P C 1
C1B C 0.132(2) 0.104(2) 0.229(2) 0.054(5) Uani 0.5 1 d D U P C 2
C2B C 0.153(3) 0.014(2) 0.233(3) 0.055(6) Uani 0.5 1 d D U P C 2
H2D H 0.242878 0.018145 0.249048 0.083 Uiso 0.5 1 calc R U P C 2
H2E H 0.100722 -0.041652 0.169239 0.083 Uiso 0.5 1 calc R U P C 2
H2F H 0.130813 0.008348 0.284101 0.083 Uiso 0.5 1 calc R U P C 2
C3B C 0.086(4) 0.160(3) 0.305(3) 0.058(7) Uani 0.5 1 d D U P C 2
H3D H 0.156895 0.194632 0.370129 0.087 Uiso 0.5 1 calc R U P C 2
H3E H 0.020792 0.115640 0.307021 0.087 Uiso 0.5 1 calc R U P C 2
H3F H 0.049265 0.205434 0.287840 0.087 Uiso 0.5 1 calc R U P C 2
C4B C 0.050(3) 0.086(3) 0.128(2) 0.051(6) Uani 0.5 1 d D U P C 2
H4D H 0.100241 0.116945 0.104405 0.077 Uiso 0.5 1 calc R U P C 2
H4E H -0.020505 0.111617 0.130473 0.077 Uiso 0.5 1 calc R U P C 2
H4F H 0.017668 0.016769 0.083900 0.077 Uiso 0.5 1 calc R U P C 2
C5 C 0.3203(15) 0.4111(12) 0.3137(11) 0.047(3) Uani 1 1 d . . . . .
C6 C 0.3026(15) 0.4518(12) 0.4115(11) 0.047(3) Uani 1 1 d . . . . .
H6A H 0.254524 0.399611 0.415687 0.070 Uiso 1 1 calc R U . . .
H6B H 0.256351 0.498763 0.413028 0.070 Uiso 1 1 calc R U . . .
H6C H 0.385734 0.482676 0.467306 0.070 Uiso 1 1 calc R U . . .
C7 C 0.1951(17) 0.3576(14) 0.2260(13) 0.068(5) Uani 1 1 d . . . . .
H7A H 0.209408 0.331587 0.165726 0.102 Uiso 1 1 calc R U . . .
H7B H 0.144146 0.401141 0.223491 0.102 Uiso 1 1 calc R U . . .
H7C H 0.150072 0.305143 0.231603 0.102 Uiso 1 1 calc R U . . .
C8 C 0.3935(17) 0.4916(14) 0.3077(15) 0.062(4) Uani 1 1 d . . . . .
H8A H 0.451405 0.541234 0.374266 0.094 Uiso 1 1 calc R U . . .
H8B H 0.334595 0.518615 0.275711 0.094 Uiso 1 1 calc R U . . .
H8C H 0.442230 0.467405 0.269330 0.094 Uiso 1 1 calc R U . . .
C9A C 0.383(4) 0.118(2) 0.086(2) 0.056(6) Uani 0.5 1 d D U P D 1
C10A C 0.276(4) 0.155(3) 0.052(3) 0.055(7) Uani 0.5 1 d D U P D 1
H10A H 0.309148 0.222290 0.071485 0.083 Uiso 0.5 1 calc R U P D 1
H10B H 0.218091 0.147163 0.082655 0.083 Uiso 0.5 1 calc R U P D 1
H10C H 0.231010 0.118139 -0.019539 0.083 Uiso 0.5 1 calc R U P D 1
C11A C 0.466(4) 0.114(2) 0.035(3) 0.053(6) Uani 0.5 1 d D U P D 1
H11A H 0.421502 0.062185 -0.033060 0.080 Uiso 0.5 1 calc R U P D 1
H11B H 0.542027 0.100621 0.068767 0.080 Uiso 0.5 1 calc R U P D 1
H11C H 0.490514 0.174587 0.034843 0.080 Uiso 0.5 1 calc R U P D 1
C12A C 0.336(4) 0.023(3) 0.087(3) 0.059(7) Uani 0.5 1 d D U P D 1
H12A H 0.260619 -0.019678 0.025928 0.088 Uiso 0.5 1 calc R U P D 1
H12B H 0.315766 0.035765 0.143560 0.088 Uiso 0.5 1 calc R U P D 1
H12C H 0.403223 -0.008384 0.090663 0.088 Uiso 0.5 1 calc R U P D 1
C9B C 0.397(4) 0.149(2) 0.0757(17) 0.054(6) Uani 0.5 1 d D U P D 2
C10B C 0.287(4) 0.188(2) 0.046(3) 0.049(6) Uani 0.5 1 d D U P D 2
H10D H 0.231496 0.180315 0.078711 0.074 Uiso 0.5 1 calc R U P D 2
H10E H 0.237972 0.152350 -0.025512 0.074 Uiso 0.5 1 calc R U P D 2
H10F H 0.319844 0.255607 0.065888 0.074 Uiso 0.5 1 calc R U P D 2
C11B C 0.473(4) 0.146(2) 0.019(3) 0.053(6) Uani 0.5 1 d D U P D 2
H11D H 0.424576 0.095845 -0.049626 0.080 Uiso 0.5 1 calc R U P D 2
H11E H 0.550961 0.131787 0.047668 0.080 Uiso 0.5 1 calc R U P D 2
H11F H 0.495368 0.207816 0.020015 0.080 Uiso 0.5 1 calc R U P D 2
C12B C 0.331(4) 0.042(2) 0.053(3) 0.050(6) Uani 0.5 1 d D U P D 2
H12D H 0.260489 0.041735 0.072303 0.074 Uiso 0.5 1 calc R U P D 2
H12E H 0.393860 0.020667 0.089669 0.074 Uiso 0.5 1 calc R U P D 2
H12F H 0.300221 -0.001058 -0.017977 0.074 Uiso 0.5 1 calc R U P D 2
C21 C 0.8673(15) 0.4948(11) 0.3989(11) 0.049(3) Uani 1 1 d . . . . .
H21A H 0.954802 0.536211 0.425203 0.059 Uiso 1 1 calc R U . . .
H21B H 0.863148 0.468477 0.444078 0.059 Uiso 1 1 calc R U . . .
C22 C 0.7776(17) 0.5513(12) 0.3922(12) 0.055(4) Uani 1 1 d . . . . .
H22A H 0.690487 0.511875 0.370714 0.066 Uiso 1 1 calc R U . . .
H22B H 0.802074 0.607569 0.456852 0.066 Uiso 1 1 calc R U . . .
C23 C 0.9103(18) 0.3566(13) 0.3059(16) 0.072(6) Uani 1 1 d . . . . .
H23A H 0.999181 0.391867 0.329280 0.109 Uiso 1 1 calc R U . . .
H23B H 0.881840 0.303465 0.239578 0.109 Uiso 1 1 calc R U . . .
H23C H 0.902009 0.331563 0.350559 0.109 Uiso 1 1 calc R U . . .
C24 C 0.710(2) 0.6441(16) 0.316(2) 0.088(7) Uani 1 1 d . . . . .
H24A H 0.619604 0.607897 0.283498 0.132 Uiso 1 1 calc R U . . .
H24B H 0.729098 0.673572 0.277128 0.132 Uiso 1 1 calc R U . . .
H24C H 0.729546 0.693998 0.382036 0.132 Uiso 1 1 calc R U . . .
Cl6A Cl 0.5702(17) 0.3843(16) 0.1400(15) 0.047(4) Uani 0.5 1 d D U P E 1
Cl7A Cl 1.0117(14) 0.5369(18) 0.2554(17) 0.043(4) Uani 0.5 1 d D U P E 1
Mo3A Mo 0.7876(13) 0.4503(6) 0.1714(8) 0.0410(17) Uani 0.5 1 d D . P E 1
N6A N 0.755(3) 0.5048(18) 0.1024(16) 0.045(5) Uani 0.5 1 d D U P E 1
C25A C 0.743(3) 0.536(2) 0.0295(19) 0.052(4) Uani 0.5 1 d D U P E 1
C26A C 0.730(3) 0.637(2) 0.063(2) 0.054(5) Uani 0.5 1 d D U P E 1
H26A H 0.655487 0.636074 0.012393 0.080 Uiso 0.5 1 calc R U P E 1
H26B H 0.805798 0.680810 0.073015 0.080 Uiso 0.5 1 calc R U P E 1
H26C H 0.719195 0.657695 0.124772 0.080 Uiso 0.5 1 calc R U P E 1
C27A C 0.863(3) 0.539(2) 0.010(2) 0.058(6) Uani 0.5 1 d D U P E 1
H27A H 0.902661 0.494377 0.025519 0.087 Uiso 0.5 1 calc R U P E 1
H27B H 0.922418 0.604167 0.050784 0.087 Uiso 0.5 1 calc R U P E 1
H27C H 0.840303 0.521630 -0.059901 0.087 Uiso 0.5 1 calc R U P E 1
C28A C 0.629(3) 0.467(2) -0.0648(19) 0.052(6) Uani 0.5 1 d D U P E 1
H28A H 0.613983 0.403363 -0.069491 0.078 Uiso 0.5 1 calc R U P E 1
H28B H 0.644348 0.464896 -0.121420 0.078 Uiso 0.5 1 calc R U P E 1
H28C H 0.554398 0.488742 -0.064472 0.078 Uiso 0.5 1 calc R U P E 1
N7A N 0.798(3) 0.3450(16) 0.0953(17) 0.039(5) Uani 0.5 1 d D U P E 1
C29A C 0.805(3) 0.260(2) 0.013(2) 0.052(5) Uani 0.5 1 d D U P E 1
C30A C 0.675(3) 0.215(2) -0.0685(19) 0.051(6) Uani 0.5 1 d D U P E 1
H30A H 0.636369 0.265165 -0.071812 0.076 Uiso 0.5 1 calc R U P E 1
H30B H 0.622796 0.172151 -0.056236 0.076 Uiso 0.5 1 calc R U P E 1
H30C H 0.680793 0.178868 -0.131057 0.076 Uiso 0.5 1 calc R U P E 1
C31A C 0.840(3) 0.191(2) 0.055(2) 0.053(6) Uani 0.5 1 d D U P E 1
H31A H 0.838468 0.131932 0.003155 0.080 Uiso 0.5 1 calc R U P E 1
H31B H 0.779207 0.176094 0.080926 0.080 Uiso 0.5 1 calc R U P E 1
H31C H 0.925388 0.221384 0.108764 0.080 Uiso 0.5 1 calc R U P E 1
C32A C 0.910(3) 0.292(2) -0.013(2) 0.053(5) Uani 0.5 1 d D U P E 1
H32A H 0.895427 0.244778 -0.079185 0.080 Uiso 0.5 1 calc R U P E 1
H32B H 0.991228 0.297624 0.034660 0.080 Uiso 0.5 1 calc R U P E 1
H32C H 0.910998 0.354080 -0.011124 0.080 Uiso 0.5 1 calc R U P E 1
Cl6B Cl 0.5799(18) 0.4108(16) 0.1646(16) 0.046(4) Uani 0.5 1 d D U P E 2
Cl7B Cl 1.0175(17) 0.555(2) 0.2756(19) 0.060(7) Uani 0.5 1 d D U P E 2
Mo3B Mo 0.7912(12) 0.4780(6) 0.1844(7) 0.0383(16) Uani 0.5 1 d D . P E 2
N6B N 0.760(3) 0.5505(18) 0.1344(17) 0.044(5) Uani 0.5 1 d D U P E 2
C25B C 0.743(3) 0.606(2) 0.0824(19) 0.052(4) Uani 0.5 1 d D U P E 2
C26B C 0.720(3) 0.550(2) -0.0255(19) 0.054(5) Uani 0.5 1 d D U P E 2
H26D H 0.644597 0.494547 -0.059483 0.081 Uiso 0.5 1 calc R U P E 2
H26E H 0.793660 0.528193 -0.029676 0.081 Uiso 0.5 1 calc R U P E 2
H26F H 0.707938 0.591356 -0.056755 0.081 Uiso 0.5 1 calc R U P E 2
C27B C 0.863(3) 0.691(2) 0.131(2) 0.055(6) Uani 0.5 1 d D U P E 2
H27D H 0.850514 0.729057 0.095594 0.082 Uiso 0.5 1 calc R U P E 2
H27E H 0.935583 0.668149 0.128715 0.082 Uiso 0.5 1 calc R U P E 2
H27F H 0.878112 0.731399 0.199736 0.082 Uiso 0.5 1 calc R U P E 2
C28B C 0.632(3) 0.644(2) 0.085(2) 0.053(6) Uani 0.5 1 d D U P E 2
H28D H 0.620776 0.652061 0.144791 0.079 Uiso 0.5 1 calc R U P E 2
H28E H 0.554679 0.597814 0.027000 0.079 Uiso 0.5 1 calc R U P E 2
H28F H 0.647090 0.705052 0.084304 0.079 Uiso 0.5 1 calc R U P E 2
N7B N 0.805(3) 0.3839(18) 0.0959(17) 0.042(5) Uani 0.5 1 d D U P E 2
C29B C 0.807(3) 0.311(2) 0.0018(17) 0.050(5) Uani 0.5 1 d D U P E 2
C30B C 0.830(3) 0.229(2) 0.020(3) 0.058(5) Uani 0.5 1 d D U P E 2
H30D H 0.840477 0.181231 -0.035096 0.086 Uiso 0.5 1 calc R U P E 2
H30E H 0.757168 0.198951 0.027896 0.086 Uiso 0.5 1 calc R U P E 2
H30F H 0.906411 0.251819 0.080892 0.086 Uiso 0.5 1 calc R U P E 2
C31B C 0.672(3) 0.281(2) -0.0782(19) 0.052(6) Uani 0.5 1 d D U P E 2
H31D H 0.657984 0.334842 -0.089703 0.077 Uiso 0.5 1 calc R U P E 2
H31E H 0.609290 0.260726 -0.055981 0.077 Uiso 0.5 1 calc R U P E 2
H31F H 0.662289 0.227255 -0.139434 0.077 Uiso 0.5 1 calc R U P E 2
C32B C 0.905(3) 0.357(2) -0.022(2) 0.059(6) Uani 0.5 1 d D U P E 2
H32D H 0.974812 0.405945 0.039495 0.088 Uiso 0.5 1 calc R U P E 2
H32E H 0.865898 0.386437 -0.061693 0.088 Uiso 0.5 1 calc R U P E 2
H32F H 0.937149 0.308305 -0.058676 0.088 Uiso 0.5 1 calc R U P E 2
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'
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'
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'
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 N2 106.0(6) . . ?
N1 Mo1 N3 102.0(7) . . ?
N2 Mo1 N3 97.1(6) . . ?
N1 Mo1 Cl3 92.5(6) . . ?
N2 Mo1 Cl3 96.8(4) . . ?
N3 Mo1 Cl3 156.2(4) . . ?
N1 Mo1 Cl2 158.3(5) . . ?
N2 Mo1 Cl2 95.7(4) . . ?
N3 Mo1 Cl2 74.5(4) . . ?
Cl3 Mo1 Cl2 84.96(15) . . ?
N1 Mo1 Cl1B 85.1(5) . . ?
N2 Mo1 Cl1B 167.4(5) . . ?
N3 Mo1 Cl1B 74.2(5) . . ?
Cl3 Mo1 Cl1B 88.5(2) . . ?
Cl2 Mo1 Cl1B 73.3(3) . . ?
Mo2B Cl2 Mo1 102.51(17) . . ?
Mo1 Cl2 Mo2A 103.72(17) . . ?
C21 O1 C23 111.7(13) . . ?
C21 O1 Mo3A 119.5(9) . . ?
C23 O1 Mo3A 116.0(12) . . ?
C21 O1 Mo3B 110.2(9) . . ?
C23 O1 Mo3B 122.9(12) . . ?
C22 O2 C24 110.7(14) . . ?
C22 O2 Mo3B 119.8(10) . . ?
C24 O2 Mo3B 118.1(13) . . ?
C22 O2 Mo3A 113.6(10) . . ?
C24 O2 Mo3A 122.3(13) . . ?
C1B N1 Mo1 171.8(17) . . ?
C1A N1 Mo1 156.2(18) . . ?
C5 N2 Mo1 153.2(11) . . ?
C9A N3 Mo1 122.7(18) . . ?
C9B N3 Mo1 134.6(17) . . ?
C9A N3 H3NA 106.7 . . ?
Mo1 N3 H3NA 106.7 . . ?
C9A N3 H3NB 106.7 . . ?
Mo1 N3 H3NB 106.7 . . ?
H3NA N3 H3NB 106.6 . . ?
N4A Mo2A N5A 103.5(10) . . ?
N4A Mo2A Cl5A 99.3(10) . . ?
N5A Mo2A Cl5A 84.1(9) . . ?
N4A Mo2A Cl4A 94.9(9) . . ?
N5A Mo2A Cl4A 161.6(7) . . ?
Cl5A Mo2A Cl4A 93.5(4) . . ?
N4A Mo2A Cl1A 94.2(9) . . ?
N5A Mo2A Cl1A 89.6(9) . . ?
Cl5A Mo2A Cl1A 166.1(6) . . ?
Cl4A Mo2A Cl1A 88.5(4) . . ?
N4A Mo2A Cl2 172.6(9) . . ?
N5A Mo2A Cl2 79.3(6) . . ?
Cl5A Mo2A Cl2 87.8(5) . . ?
Cl4A Mo2A Cl2 82.4(3) . . ?
Cl1A Mo2A Cl2 78.8(3) . . ?
C13A N4A Mo2A 161(2) . . ?
C17A N5A Mo2A 128.5(18) . . ?
C17A N5A H5NA 105.2 . . ?
Mo2A N5A H5NA 105.2 . . ?
C17A N5A H5NB 105.2 . . ?
Mo2A N5A H5NB 105.2 . . ?
H5NA N5A H5NB 105.9 . . ?
C14A C13A C15A 115(3) . . ?
C14A C13A N4A 107(2) . . ?
C15A C13A N4A 108(2) . . ?
C14A C13A C16A 110(2) . . ?
C15A C13A C16A 110(2) . . ?
N4A C13A C16A 105(2) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N5A C17A C19A 107(2) . . ?
N5A C17A C18A 107(2) . . ?
C19A C17A C18A 113(2) . . ?
N5A C17A C20A 109(2) . . ?
C19A C17A C20A 109(3) . . ?
C18A C17A C20A 112(2) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
Mo2B Cl1B Mo1 102.7(4) . . ?
N4B Mo2B N5B 104.0(11) . . ?
N4B Mo2B Cl5B 99.4(10) . . ?
N5B Mo2B Cl5B 84.6(9) . . ?
N4B Mo2B Cl4B 94.6(10) . . ?
N5B Mo2B Cl4B 161.4(6) . . ?
Cl5B Mo2B Cl4B 92.6(4) . . ?
N4B Mo2B Cl1B 92.3(9) . . ?
N5B Mo2B Cl1B 89.9(9) . . ?
Cl5B Mo2B Cl1B 168.0(6) . . ?
Cl4B Mo2B Cl1B 89.3(4) . . ?
N4B Mo2B Cl2 172.7(9) . . ?
N5B Mo2B Cl2 72.5(6) . . ?
Cl5B Mo2B Cl2 86.8(5) . . ?
Cl4B Mo2B Cl2 89.1(3) . . ?
Cl1B Mo2B Cl2 81.4(3) . . ?
C13B N4B Mo2B 164(2) . . ?
C17B N5B Mo2B 127.4(18) . . ?
C17B N5B H5NC 105.5 . . ?
Mo2B N5B H5NC 105.5 . . ?
C17B N5B H5ND 105.5 . . ?
Mo2B N5B H5ND 105.5 . . ?
H5NC N5B H5ND 106.0 . . ?
C14B C13B C15B 114(3) . . ?
C14B C13B N4B 107(2) . . ?
C15B C13B N4B 108(2) . . ?
C14B C13B C16B 110(2) . . ?
C15B C13B C16B 111(3) . . ?
N4B C13B C16B 105(2) . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N5B C17B C18B 108(2) . . ?
N5B C17B C19B 108(2) . . ?
C18B C17B C19B 112(2) . . ?
N5B C17B C20B 108(2) . . ?
C18B C17B C20B 112(2) . . ?
C19B C17B C20B 109(3) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C4A C1A C2A 111(2) . . ?
C4A C1A N1 105(3) . . ?
C2A C1A N1 114(2) . . ?
C4A C1A C3A 110(2) . . ?
C2A C1A C3A 110(3) . . ?
N1 C1A C3A 107(3) . . ?
C1A C2A H2A 109.5 . . ?
C1A C2A H2B 109.5 . . ?
H2A C2A H2B 109.5 . . ?
C1A C2A H2C 109.5 . . ?
H2A C2A H2C 109.5 . . ?
H2B C2A H2C 109.5 . . ?
C1A C3A H3A 109.5 . . ?
C1A C3A H3B 109.5 . . ?
H3A C3A H3B 109.5 . . ?
C1A C3A H3C 109.5 . . ?
H3A C3A H3C 109.5 . . ?
H3B C3A H3C 109.5 . . ?
C1A C4A H4A 109.5 . . ?
C1A C4A H4B 109.5 . . ?
H4A C4A H4B 109.5 . . ?
C1A C4A H4C 109.5 . . ?
H4A C4A H4C 109.5 . . ?
H4B C4A H4C 109.5 . . ?
C4B C1B C2B 113(2) . . ?
C4B C1B N1 112(3) . . ?
C2B C1B N1 101(2) . . ?
C4B C1B C3B 112(2) . . ?
C2B C1B C3B 112(3) . . ?
N1 C1B C3B 106(3) . . ?
C1B C2B H2D 109.5 . . ?
C1B C2B H2E 109.5 . . ?
H2D C2B H2E 109.5 . . ?
C1B C2B H2F 109.5 . . ?
H2D C2B H2F 109.5 . . ?
H2E C2B H2F 109.5 . . ?
C1B C3B H3D 109.5 . . ?
C1B C3B H3E 109.5 . . ?
H3D C3B H3E 109.5 . . ?
C1B C3B H3F 109.5 . . ?
H3D C3B H3F 109.5 . . ?
H3E C3B H3F 109.5 . . ?
C1B C4B H4D 109.5 . . ?
C1B C4B H4E 109.5 . . ?
H4D C4B H4E 109.5 . . ?
C1B C4B H4F 109.5 . . ?
H4D C4B H4F 109.5 . . ?
H4E C4B H4F 109.5 . . ?
N2 C5 C8 109.3(13) . . ?
N2 C5 C7 111.5(14) . . ?
C8 C5 C7 111.4(15) . . ?
N2 C5 C6 103.9(12) . . ?
C8 C5 C6 109.1(14) . . ?
C7 C5 C6 111.4(14) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11A C9A C10A 114(4) . . ?
C11A C9A N3 101(3) . . ?
C10A C9A N3 105(3) . . ?
C11A C9A C12A 113(3) . . ?
C10A C9A C12A 112(3) . . ?
N3 C9A C12A 112(3) . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C9A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C9A C12A H12A 109.5 . . ?
C9A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C9A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C9B C10B 112(3) . . ?
C11B C9B N3 116(3) . . ?
C10B C9B N3 111(3) . . ?
C11B C9B C12B 110(3) . . ?
C10B C9B C12B 105(3) . . ?
N3 C9B C12B 102(2) . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9B C11B H11D 109.5 . . ?
C9B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9B C12B H12D 109.5 . . ?
C9B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C9B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O1 C21 C22 108.8(12) . . ?
O1 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
O1 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O2 C22 C21 105.6(13) . . ?
O2 C22 H22A 110.6 . . ?
C21 C22 H22A 110.6 . . ?
O2 C22 H22B 110.6 . . ?
C21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.8 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6A Mo3A N7A 103.6(12) . . ?
N6A Mo3A O1 162.0(10) . . ?
N7A Mo3A O1 94.3(9) . . ?
N6A Mo3A Cl6A 95.6(14) . . ?
N7A Mo3A Cl6A 94.3(12) . . ?
O1 Mo3A Cl6A 84.0(8) . . ?
N6A Mo3A Cl7A 94.4(12) . . ?
N7A Mo3A Cl7A 97.7(14) . . ?
O1 Mo3A Cl7A 81.9(7) . . ?
Cl6A Mo3A Cl7A 162.0(9) . . ?
N6A Mo3A O2 95.8(10) . . ?
N7A Mo3A O2 160.6(10) . . ?
O1 Mo3A O2 66.3(5) . . ?
Cl6A Mo3A O2 82.5(6) . . ?
Cl7A Mo3A O2 81.7(8) . . ?
C25A N6A Mo3A 165(2) . . ?
N6A C25A C28A 109(2) . . ?
N6A C25A C26A 112(2) . . ?
C28A C25A C26A 109(2) . . ?
N6A C25A C27A 109(2) . . ?
C28A C25A C27A 110(2) . . ?
C26A C25A C27A 107(2) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C29A N7A Mo3A 168(2) . . ?
C30A C29A N7A 107(2) . . ?
C30A C29A C32A 116(2) . . ?
N7A C29A C32A 110(2) . . ?
C30A C29A C31A 110(3) . . ?
N7A C29A C31A 106(2) . . ?
C32A C29A C31A 108(2) . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29A C32A H32A 109.5 . . ?
C29A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C29A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N6B Mo3B N7B 104.0(12) . . ?
N6B Mo3B O2 90.8(9) . . ?
N7B Mo3B O2 165.3(11) . . ?
N6B Mo3B O1 160.2(10) . . ?
N7B Mo3B O1 95.8(10) . . ?
O2 Mo3B O1 69.5(5) . . ?
N6B Mo3B Cl6B 99.0(14) . . ?
N7B Mo3B Cl6B 100.3(12) . . ?
O2 Mo3B Cl6B 77.4(6) . . ?
O1 Mo3B Cl6B 78.2(9) . . ?
N6B Mo3B Cl7B 97.3(13) . . ?
N7B Mo3B Cl7B 94.3(14) . . ?
O2 Mo3B Cl7B 83.3(9) . . ?
O1 Mo3B Cl7B 79.9(9) . . ?
Cl6B Mo3B Cl7B 154.8(10) . . ?
C25B N6B Mo3B 171(2) . . ?
N6B C25B C28B 111(2) . . ?
N6B C25B C26B 114(2) . . ?
C28B C25B C26B 107(2) . . ?
N6B C25B C27B 110(2) . . ?
C28B C25B C27B 108(2) . . ?
C26B C25B C27B 107(2) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C29B N7B Mo3B 167(2) . . ?
C30B C29B C32B 115(2) . . ?
C30B C29B N7B 105(2) . . ?
C32B C29B N7B 109(2) . . ?
C30B C29B C31B 110(3) . . ?
C32B C29B C31B 111(2) . . ?
N7B C29B C31B 105(2) . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29B C31B H31D 109.5 . . ?
C29B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29B C32B H32D 109.5 . . ?
C29B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C29B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 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 N1 1.719(13) . ?
Mo1 N2 1.731(13) . ?
Mo1 N3 2.221(14) . ?
Mo1 Cl3 2.415(5) . ?
Mo1 Cl2 2.653(4) . ?
Mo1 Cl1B 2.834(9) . ?
Cl2 Mo2B 2.611(6) . ?
Cl2 Mo2A 2.718(6) . ?
O1 C21 1.419(18) . ?
O1 C23 1.429(19) . ?
O1 Mo3A 2.304(15) . ?
O1 Mo3B 2.412(14) . ?
O2 C22 1.416(18) . ?
O2 C24 1.44(2) . ?
O2 Mo3B 2.217(14) . ?
O2 Mo3A 2.519(14) . ?
N1 C1B 1.52(2) . ?
N1 C1A 1.53(2) . ?
N2 C5 1.453(19) . ?
N3 C9A 1.53(3) . ?
N3 C9B 1.55(3) . ?
N3 H3NA 0.8800 . ?
N3 H3NB 0.8800 . ?
Cl1A Mo2A 2.450(12) . ?
Cl4A Mo2A 2.419(9) . ?
Cl5A Mo2A 2.375(10) . ?
Mo2A N4A 1.674(19) . ?
Mo2A N5A 2.23(2) . ?
N4A C13A 1.51(3) . ?
N5A C17A 1.46(3) . ?
N5A H5NA 0.8800 . ?
N5A H5NB 0.8800 . ?
C13A C14A 1.46(4) . ?
C13A C15A 1.50(3) . ?
C13A C16A 1.56(4) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C19A 1.52(3) . ?
C17A C18A 1.52(3) . ?
C17A C20A 1.55(4) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
Cl1B Mo2B 2.410(13) . ?
Cl4B Mo2B 2.393(8) . ?
Cl5B Mo2B 2.378(10) . ?
Mo2B N4B 1.677(19) . ?
Mo2B N5B 2.22(2) . ?
N4B C13B 1.52(3) . ?
N5B C17B 1.46(3) . ?
N5B H5NC 0.8800 . ?
N5B H5ND 0.8800 . ?
C13B C14B 1.46(4) . ?
C13B C15B 1.49(3) . ?
C13B C16B 1.56(4) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C18B 1.51(3) . ?
C17B C19B 1.52(3) . ?
C17B C20B 1.55(4) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C1A C4A 1.49(3) . ?
C1A C2A 1.52(3) . ?
C1A C3A 1.54(3) . ?
C2A H2A 0.9800 . ?
C2A H2B 0.9800 . ?
C2A H2C 0.9800 . ?
C3A H3A 0.9800 . ?
C3A H3B 0.9800 . ?
C3A H3C 0.9800 . ?
C4A H4A 0.9800 . ?
C4A H4B 0.9800 . ?
C4A H4C 0.9800 . ?
C1B C4B 1.48(3) . ?
C1B C2B 1.51(3) . ?
C1B C3B 1.53(3) . ?
C2B H2D 0.9800 . ?
C2B H2E 0.9800 . ?
C2B H2F 0.9800 . ?
C3B H3D 0.9800 . ?
C3B H3E 0.9800 . ?
C3B H3F 0.9800 . ?
C4B H4D 0.9800 . ?
C4B H4E 0.9800 . ?
C4B H4F 0.9800 . ?
C5 C8 1.50(2) . ?
C5 C7 1.50(2) . ?
C5 C6 1.553(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9A C11A 1.46(5) . ?
C9A C10A 1.48(5) . ?
C9A C12A 1.56(5) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C9B C11B 1.47(5) . ?
C9B C10B 1.53(5) . ?
C9B C12B 1.61(4) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C21 C22 1.48(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cl6A Mo3A 2.419(11) . ?
Cl7A Mo3A 2.423(11) . ?
Mo3A N6A 1.660(18) . ?
Mo3A N7A 1.696(19) . ?
N6A C25A 1.44(3) . ?
C25A C28A 1.52(3) . ?
C25A C26A 1.53(3) . ?
C25A C27A 1.53(3) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
N7A C29A 1.51(3) . ?
C29A C30A 1.49(3) . ?
C29A C32A 1.51(4) . ?
C29A C31A 1.55(3) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
Cl6B Mo3B 2.421(11) . ?
Cl7B Mo3B 2.422(12) . ?
Mo3B N6B 1.676(18) . ?
Mo3B N7B 1.691(19) . ?
N6B C25B 1.44(3) . ?
C25B C28B 1.52(3) . ?
C25B C26B 1.53(3) . ?
C25B C27B 1.54(3) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
N7B C29B 1.52(3) . ?
C29B C30B 1.50(3) . ?
C29B C32B 1.51(3) . ?
C29B C31B 1.55(3) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
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
N2 Mo1 N1 C1A -102(4) . . . . ?
N3 Mo1 N1 C1A 157(4) . . . . ?
Cl3 Mo1 N1 C1A -4(4) . . . . ?
Cl2 Mo1 N1 C1A 79(4) . . . . ?
N1 Mo1 N2 C5 5(3) . . . . ?
N3 Mo1 N2 C5 110(2) . . . . ?
Cl3 Mo1 N2 C5 -89(2) . . . . ?
Cl2 Mo1 N2 C5 -175(2) . . . . ?
Cl1B Mo1 N2 C5 156.2(18) . . . . ?
N5A Mo2A N4A C13A 155(6) . . . . ?
Cl5A Mo2A N4A C13A -119(6) . . . . ?
Cl4A Mo2A N4A C13A -25(7) . . . . ?
Cl1A Mo2A N4A C13A 64(6) . . . . ?
Mo2A N4A C13A C14A 71(7) . . . . ?
Mo2A N4A C13A C15A -54(7) . . . . ?
Mo2A N4A C13A C16A -172(6) . . . . ?
Mo2A N5A C17A C19A 66(3) . . . . ?
Mo2A N5A C17A C18A -56(3) . . . . ?
Mo2A N5A C17A C20A -177(2) . . . . ?
N5B Mo2B N4B C13B 168(7) . . . . ?
Cl5B Mo2B N4B C13B -105(7) . . . . ?
Cl4B Mo2B N4B C13B -12(8) . . . . ?
Cl1B Mo2B N4B C13B 78(7) . . . . ?
Mo2B N4B C13B C14B 54(8) . . . . ?
Mo2B N4B C13B C15B -70(8) . . . . ?
Mo2B N4B C13B C16B 171(7) . . . . ?
Mo2B N5B C17B C18B -54(3) . . . . ?
Mo2B N5B C17B C19B 68(3) . . . . ?
Mo2B N5B C17B C20B -175(2) . . . . ?
Mo1 N1 C1A C4A 172(3) . . . . ?
Mo1 N1 C1A C2A -66(5) . . . . ?
Mo1 N1 C1A C3A 56(5) . . . . ?
Mo1 N2 C5 C8 -160(2) . . . . ?
Mo1 N2 C5 C7 -36(3) . . . . ?
Mo1 N2 C5 C6 84(3) . . . . ?
Mo1 N3 C9A C11A -175(2) . . . . ?
Mo1 N3 C9A C10A 67(3) . . . . ?
Mo1 N3 C9A C12A -54(3) . . . . ?
Mo1 N3 C9B C11B 173(2) . . . . ?
Mo1 N3 C9B C10B 43(4) . . . . ?
Mo1 N3 C9B C12B -68(3) . . . . ?
C23 O1 C21 C22 -174.8(14) . . . . ?
Mo3A O1 C21 C22 45.1(16) . . . . ?
Mo3B O1 C21 C22 44.9(15) . . . . ?
C24 O2 C22 C21 -174.5(15) . . . . ?
Mo3B O2 C22 C21 42.5(17) . . . . ?
Mo3A O2 C22 C21 43.4(15) . . . . ?
O1 C21 C22 O2 -55.9(17) . . . . ?
N7A Mo3A N6A C25A -26(9) . . . . ?
O1 Mo3A N6A C25A 150(7) . . . . ?
Cl6A Mo3A N6A C25A -122(8) . . . . ?
Cl7A Mo3A N6A C25A 73(9) . . . . ?
O2 Mo3A N6A C25A 155(8) . . . . ?
Mo3A N6A C25A C28A 84(9) . . . . ?
Mo3A N6A C25A C26A -155(8) . . . . ?
Mo3A N6A C25A C27A -36(9) . . . . ?
N6A Mo3A N7A C29A 7(12) . . . . ?
O1 Mo3A N7A C29A -172(12) . . . . ?
Cl6A Mo3A N7A C29A 104(12) . . . . ?
Cl7A Mo3A N7A C29A -90(12) . . . . ?
O2 Mo3A N7A C29A -176(9) . . . . ?
Mo3A N7A C29A C30A -71(12) . . . . ?
Mo3A N7A C29A C32A 55(12) . . . . ?
Mo3A N7A C29A C31A 171(11) . . . . ?
N6B Mo3B N7B C29B -8(11) . . . . ?
O2 Mo3B N7B C29B 173(7) . . . . ?
O1 Mo3B N7B C29B 173(10) . . . . ?
Cl6B Mo3B N7B C29B 94(10) . . . . ?
Cl7B Mo3B N7B C29B -107(10) . . . . ?
Mo3B N7B C29B C30B -170(10) . . . . ?
Mo3B N7B C29B C32B 65(11) . . . . ?
Mo3B N7B C29B C31B -54(11) . . . . ?
