#------------------------------------------------------------------------------
#$Date: 2019-10-24 07:12:05 +0300 (Thu, 24 Oct 2019) $
#$Revision: 219487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/31/2243141.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243141
loop_
_publ_author_name
'Johnston, Dean H.'
'Agho, Ikponmwosa'
_publ_section_title
;
 Crystal structures and hydrogen-bonding analysis of a series of solvated
 ammonium salts of molybdenum(II) chloride clusters
;
_journal_coeditor_code           EB2023
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1705
_journal_page_last               1711
_journal_paper_doi               10.1107/S205698901901380X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '(C6 H10 N2) [Mo6 Cl8 Cl6], 6C3 H7 N O'
_chemical_formula_moiety         'C6 H10 N2 2+, Cl14 Mo6 2-, 6(C3 H7 N O)'
_chemical_formula_sum            'C24 H52 Cl14 Mo6 N8 O6'
_chemical_formula_weight         1620.67
_chemical_name_systematic
;
p-Phenylenediammonium
octa-μ₃-chlorido-hexachlorido-octahedro-hexamolybdate
N,N-dimethylformamide hexasolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                95.204(4)
_cell_angle_beta                 111.483(4)
_cell_angle_gamma                101.973(4)
_cell_formula_units_Z            1
_cell_length_a                   10.1752(16)
_cell_length_b                   10.3227(16)
_cell_length_c                   13.736(2)
_cell_measurement_reflns_used    4690
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.009
_cell_measurement_theta_min      2.176
_cell_volume                     1291.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2019) and CrystalExplorer
(Spackman & Jayatilaka, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12459
_diffrn_reflns_theta_full        25.029
_diffrn_reflns_theta_max         25.029
_diffrn_reflns_theta_min         2.370
_diffrn_source                   'sealed microfocus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.04991
_diffrn_source_voltage           49.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.180
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_description       needle
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.561
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0182P)²+0.7035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                3666
_reflns_number_total             4504
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            eb2023sup1.cif
_cod_data_source_block           2
_cod_database_code               2243141
_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   0.409
_shelx_estimated_absorpt_t_max   0.765
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo1 0.38576(3) 0.32569(3) 0.46504(2) 0.01984(9) Uani d 1 . .
Mo Mo2 0.38226(3) 0.53457(3) 0.37203(2) 0.01942(9) Uani d 1 . .
Mo Mo3 0.61719(3) 0.44772(3) 0.43759(2) 0.01961(9) Uani d 1 . .
Cl Cl1 0.39098(9) 0.31721(8) 0.28606(6) 0.02470(19) Uani d 1 . .
Cl Cl2 0.16889(8) 0.41769(8) 0.40411(7) 0.02485(19) Uani d 1 . .
Cl Cl3 0.61432(9) 0.25211(8) 0.52889(7) 0.02446(19) Uani d 1 . .
Cl Cl4 0.39296(9) 0.35261(8) 0.64765(6) 0.02436(19) Uani d 1 . .
Cl Cl5 0.23637(10) 0.09538(8) 0.42076(7) 0.0329(2) Uani d 1 . .
Cl Cl6 0.22927(9) 0.58540(9) 0.20362(7) 0.0303(2) Uani d 1 . .
Cl Cl7 0.77350(10) 0.38668(9) 0.35511(7) 0.0340(2) Uani d 1 . .
N N1 0.6572(4) 0.7709(3) 0.0311(3) 0.0349(8) Uani d 1 . .
H H1A 0.593(4) 0.816(4) -0.008(3) 0.052 Uiso d 1 . .
H H1B 0.735(3) 0.773(4) 0.010(3) 0.052 Uiso d 1 . .
H H1C 0.702(4) 0.814(4) 0.1013(17) 0.052 Uiso d 1 . .
C C1 0.5771(4) 0.6310(4) 0.0161(3) 0.0300(8) Uani d 1 . .
C C2 0.4838(4) 0.5982(4) 0.0660(3) 0.0346(10) Uani d 0.918(4) A 1
H H2 0.473071 0.666286 0.111672 0.041 Uiso calc 0.918(4) A 1
C C2A 0.614(4) 0.562(3) 0.098(2) 0.0346(10) Uani d 0.082(4) A 2
H H2A 0.690135 0.603414 0.164923 0.041 Uiso calc 0.082(4) A 2
C C3 0.5946(4) 0.5334(4) -0.0500(3) 0.0368(11) Uani d 0.918(4) A 1
H H3 0.659871 0.556614 -0.084221 0.044 Uiso calc 0.918(4) A 1
C C3A 0.465(2) 0.570(3) -0.0792(18) 0.0368(11) Uani d 0.082(4) A 2
H H3A 0.440687 0.620672 -0.134626 0.044 Uiso calc 0.082(4) A 2
O O1 0.2262(3) 0.1030(3) 0.7614(2) 0.0397(7) Uani d 1 . .
N N2 0.0590(3) 0.1987(3) 0.6536(2) 0.0345(7) Uani d 1 . .
C C4 -0.0193(4) 0.2197(4) 0.5464(3) 0.0471(11) Uani d 1 . .
H H4A 0.012128 0.173444 0.496723 0.071 Uiso calc 1 . .
H H4B 0.001881 0.316351 0.544827 0.071 Uiso calc 1 . .
H H4C -0.124667 0.183480 0.525552 0.071 Uiso calc 1 . .
C C5 0.0344(6) 0.2671(6) 0.7385(4) 0.089(2) Uani d 1 . .
H H5A 0.105377 0.355397 0.767114 0.133 Uiso calc 1 . .
H H5B 0.045962 0.213536 0.795020 0.133 Uiso calc 1 . .
H H5C -0.064912 0.279168 0.711359 0.133 Uiso calc 1 . .
C C6 0.1511(4) 0.1229(3) 0.6738(3) 0.0310(9) Uani d 1 . .
H H6 0.160825 0.078393 0.614092 0.037 Uiso calc 1 . .
O O2 0.4557(3) -0.1235(3) 0.9024(2) 0.0528(8) Uani d 1 . .
N N3 0.5360(3) -0.0093(3) 0.7928(2) 0.0365(8) Uani d 1 . .
C C7 0.6841(5) 0.0426(5) 0.8704(4) 0.0737(16) Uani d 1 . .
H H7A 0.742668 -0.019070 0.863107 0.111 Uiso calc 1 . .
H H7B 0.684310 0.050996 0.942109 0.111 Uiso calc 1 . .
H H7C 0.726072 0.131344 0.858773 0.111 Uiso calc 1 . .
C C8 0.5004(5) 0.0294(4) 0.6892(3) 0.0521(12) Uani d 1 . .
H H8A 0.516051 0.127409 0.697400 0.078 Uiso calc 1 . .
H H8B 0.397800 -0.014548 0.643792 0.078 Uiso calc 1 . .
H H8C 0.563372 0.001622 0.656359 0.078 Uiso calc 1 . .
C C9 0.4359(4) -0.0854(4) 0.8172(4) 0.0401(10) Uani d 1 . .
H H9 0.339326 -0.113538 0.763903 0.048 Uiso calc 1 . .
O O3 1.1120(3) 0.2000(3) 0.0265(2) 0.0531(8) Uani d 1 . .
N N4 0.9538(3) 0.2480(3) 0.0950(2) 0.0348(7) Uani d 1 . .
C C10 0.8672(5) 0.3384(4) 0.1084(4) 0.0542(12) Uani d 1 . .
H H10A 0.910401 0.386797 0.182173 0.081 Uiso calc 1 . .
H H10B 0.767006 0.286161 0.091710 0.081 Uiso calc 1 . .
H H10C 0.865666 0.403223 0.060362 0.081 Uiso calc 1 . .
C C11 0.9567(5) 0.1356(4) 0.1512(3) 0.0513(11) Uani d 1 . .
H H11A 0.986243 0.066079 0.116745 0.077 Uiso calc 1 . .
H H11B 0.859138 0.097880 0.149607 0.077 Uiso calc 1 . .
H H11C 1.026857 0.166773 0.225219 0.077 Uiso calc 1 . .
C C12 1.0327(4) 0.2695(4) 0.0379(3) 0.0415(10) Uani d 1 . .
H H12 1.027845 0.344630 0.002820 0.050 Uiso calc 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Mo2 Mo1 Mo2 . 2_666 90.126(16)
Mo3 Mo1 Mo2 . 2_666 59.936(14)
Mo3 Mo1 Mo2 . . 60.038(12)
Mo3 Mo1 Mo2 2_666 2_666 60.074(13)
Mo3 Mo1 Mo2 2_666 . 60.036(15)
Mo3 Mo1 Mo3 2_666 . 89.946(14)
Cl1 Mo1 Mo2 . 2_666 118.30(2)
Cl1 Mo1 Mo2 . . 58.24(2)
Cl1 Mo1 Mo3 . 2_666 118.26(2)
Cl1 Mo1 Mo3 . . 58.37(2)
Cl1 Mo1 Cl2 . . 89.61(3)
Cl1 Mo1 Cl3 . . 90.01(3)
Cl2 Mo1 Mo2 . . 57.97(2)
Cl2 Mo1 Mo2 . 2_666 118.37(2)
Cl2 Mo1 Mo3 . 2_666 58.32(2)
Cl2 Mo1 Mo3 . . 117.99(2)
Cl3 Mo1 Mo2 . 2_666 58.08(2)
Cl3 Mo1 Mo2 . . 118.24(2)
Cl3 Mo1 Mo3 . 2_666 118.13(2)
Cl3 Mo1 Mo3 . . 58.22(2)
Cl3 Mo1 Cl2 . . 175.50(3)
Cl4 Mo1 Mo2 . 2_666 57.96(2)
Cl4 Mo1 Mo2 . . 118.09(2)
Cl4 Mo1 Mo3 . . 117.88(2)
Cl4 Mo1 Mo3 . 2_666 58.08(2)
Cl4 Mo1 Cl1 . . 175.46(3)
Cl4 Mo1 Cl2 . . 90.28(3)
Cl4 Mo1 Cl3 . . 89.74(3)
Cl5 Mo1 Mo2 . 2_666 134.38(3)
Cl5 Mo1 Mo2 . . 135.49(3)
Cl5 Mo1 Mo3 . . 135.18(2)
Cl5 Mo1 Mo3 . 2_666 134.87(3)
Cl5 Mo1 Cl1 . . 92.58(3)
Cl5 Mo1 Cl2 . . 92.57(3)
Cl5 Mo1 Cl3 . . 91.93(3)
Cl5 Mo1 Cl4 . . 91.96(3)
Mo1 Mo2 Mo1 . 2_666 89.873(16)
Mo1 Mo2 Mo3 . . 59.978(12)
Mo3 Mo2 Mo1 2_666 2_666 59.981(14)
Mo3 Mo2 Mo1 2_666 . 59.875(13)
Mo3 Mo2 Mo1 . 2_666 59.809(14)
Mo3 Mo2 Mo3 2_666 . 89.819(14)
Cl1 Mo2 Mo1 . 2_666 118.14(2)
Cl1 Mo2 Mo1 . . 58.22(2)
Cl1 Mo2 Mo3 . 2_666 118.08(2)
Cl1 Mo2 Mo3 . . 58.34(2)
Cl2 Mo2 Mo1 . 2_666 118.37(2)
Cl2 Mo2 Mo1 . . 58.42(2)
Cl2 Mo2 Mo3 . . 118.38(2)
Cl2 Mo2 Mo3 . 2_666 58.40(2)
Cl2 Mo2 Cl1 . . 89.88(3)
Cl2 Mo2 Cl3 . 2_666 89.95(3)
Cl3 Mo2 Mo1 2_666 2_666 58.25(2)
Cl3 Mo2 Mo1 2_666 . 118.15(2)
Cl3 Mo2 Mo3 2_666 2_666 58.29(2)
Cl3 Mo2 Mo3 2_666 . 118.04(2)
Cl3 Mo2 Cl1 2_666 . 175.56(3)
Cl4 Mo2 Mo1 2_666 . 118.04(2)
Cl4 Mo2 Mo1 2_666 2_666 58.26(2)
Cl4 Mo2 Mo3 2_666 . 58.07(2)
Cl4 Mo2 Mo3 2_666 2_666 118.22(2)
Cl4 Mo2 Cl1 2_666 . 89.81(3)
Cl4 Mo2 Cl2 2_666 . 175.77(3)
Cl4 Mo2 Cl3 2_666 2_666 90.03(3)
Cl6 Mo2 Mo1 . 2_666 133.87(3)
Cl6 Mo2 Mo1 . . 136.26(3)
Cl6 Mo2 Mo3 . 2_666 134.96(3)
Cl6 Mo2 Mo3 . . 135.19(2)
Cl6 Mo2 Cl1 . . 93.14(3)
Cl6 Mo2 Cl2 . . 92.74(3)
Cl6 Mo2 Cl3 . 2_666 91.30(3)
Cl6 Mo2 Cl4 . 2_666 91.49(3)
Mo1 Mo3 Mo1 2_666 . 90.053(14)
Mo1 Mo3 Mo2 2_666 2_666 60.086(12)
Mo1 Mo3 Mo2 . . 59.984(14)
Mo1 Mo3 Mo2 2_666 . 60.116(12)
Mo2 Mo3 Mo1 2_666 . 60.082(11)
Mo2 Mo3 Mo2 2_666 . 90.179(13)
Cl1 Mo3 Mo1 . 2_666 118.25(2)
Cl1 Mo3 Mo1 . . 58.16(2)
Cl1 Mo3 Mo2 . . 58.15(2)
Cl1 Mo3 Mo2 . 2_666 118.23(2)
Cl2 Mo3 Mo1 2_666 . 118.07(2)
Cl2 Mo3 Mo1 2_666 2_666 58.37(2)
Cl2 Mo3 Mo2 2_666 . 118.46(2)
Cl2 Mo3 Mo2 2_666 2_666 58.00(2)
Cl2 Mo3 Cl1 2_666 . 175.60(3)
Cl3 Mo3 Mo1 . . 58.23(2)
Cl3 Mo3 Mo1 . 2_666 118.20(2)
Cl3 Mo3 Mo2 . . 118.20(2)
Cl3 Mo3 Mo2 . 2_666 58.13(2)
Cl3 Mo3 Cl1 . . 89.89(3)
Cl3 Mo3 Cl2 . 2_666 89.61(3)
Cl4 Mo3 Mo1 2_666 . 118.03(2)
Cl4 Mo3 Mo1 2_666 2_666 58.36(2)
Cl4 Mo3 Mo2 2_666 2_666 118.43(2)
Cl4 Mo3 Mo2 2_666 . 58.06(2)
Cl4 Mo3 Cl1 2_666 . 89.68(3)
Cl4 Mo3 Cl2 2_666 2_666 90.48(3)
Cl4 Mo3 Cl3 2_666 . 175.60(3)
Cl7 Mo3 Mo1 . . 136.77(3)
Cl7 Mo3 Mo1 . 2_666 133.17(3)
Cl7 Mo3 Mo2 . 2_666 135.56(3)
Cl7 Mo3 Mo2 . . 134.21(3)
Cl7 Mo3 Cl1 . . 92.98(3)
Cl7 Mo3 Cl2 . 2_666 91.41(3)
Cl7 Mo3 Cl3 . . 93.96(3)
Cl7 Mo3 Cl4 . 2_666 90.44(3)
Mo1 Cl1 Mo2 . . 63.55(2)
Mo1 Cl1 Mo3 . . 63.47(2)
Mo2 Cl1 Mo3 . . 63.50(2)
Mo2 Cl2 Mo1 . . 63.61(2)
Mo2 Cl2 Mo3 . 2_666 63.59(2)
Mo3 Cl2 Mo1 2_666 . 63.31(2)
Mo2 Cl3 Mo1 2_666 . 63.68(2)
Mo2 Cl3 Mo3 2_666 . 63.58(2)
Mo3 Cl3 Mo1 . . 63.55(2)
Mo2 Cl4 Mo1 2_666 . 63.78(2)
Mo2 Cl4 Mo3 2_666 2_666 63.86(2)
Mo3 Cl4 Mo1 2_666 . 63.56(2)
H1A N1 H1B . . 112(4)
H1A N1 H1C . . 110(4)
H1B N1 H1C . . 103(3)
C1 N1 H1A . . 108(3)
C1 N1 H1B . . 109(3)
C1 N1 H1C . . 114(3)
C2 C1 N1 . . 119.9(3)
C2 C1 C3 . . 120.7(4)
C2A C1 N1 . . 119.6(15)
C2A C1 C3A . . 120.3(10)
C3 C1 N1 . . 119.4(3)
C3A C1 N1 . . 120.1(16)
C1 C2 H2 . . 119.9
C1 C2 C3 . 2_665 120.1(4)
C3 C2 H2 2_665 . 119.9
C1 C2A H2A . . 121.4
C1 C2A C3A . 2_665 117(3)
C3A C2A H2A 2_665 . 121.4
C1 C3 C2 . 2_665 119.2(4)
C1 C3 H3 . . 120.4
C2 C3 H3 2_665 . 120.4
C1 C3A C2A . 2_665 122(3)
C1 C3A H3A . . 118.8
C2A C3A H3A 2_665 . 118.8
C5 N2 C4 . . 117.3(3)
C6 N2 C4 . . 122.3(3)
C6 N2 C5 . . 120.4(3)
N2 C4 H4A . . 109.5
N2 C4 H4B . . 109.5
N2 C4 H4C . . 109.5
H4A C4 H4B . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
N2 C5 H5A . . 109.5
N2 C5 H5B . . 109.5
N2 C5 H5C . . 109.5
H5A C5 H5B . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
O1 C6 N2 . . 127.2(4)
O1 C6 H6 . . 116.4
N2 C6 H6 . . 116.4
C7 N3 C8 . . 117.8(4)
C9 N3 C7 . . 120.7(4)
C9 N3 C8 . . 121.5(4)
N3 C7 H7A . . 109.5
N3 C7 H7B . . 109.5
N3 C7 H7C . . 109.5
H7A C7 H7B . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
N3 C8 H8A . . 109.5
N3 C8 H8B . . 109.5
N3 C8 H8C . . 109.5
H8A C8 H8B . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
O2 C9 N3 . . 126.1(4)
O2 C9 H9 . . 116.9
N3 C9 H9 . . 116.9
C11 N4 C10 . . 117.9(3)
C12 N4 C10 . . 121.7(3)
C12 N4 C11 . . 120.3(4)
N4 C10 H10A . . 109.5
N4 C10 H10B . . 109.5
N4 C10 H10C . . 109.5
H10A C10 H10B . . 109.5
H10A C10 H10C . . 109.5
H10B C10 H10C . . 109.5
N4 C11 H11A . . 109.5
N4 C11 H11B . . 109.5
N4 C11 H11C . . 109.5
H11A C11 H11B . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
O3 C12 N4 . . 125.0(4)
O3 C12 H12 . . 117.5
N4 C12 H12 . . 117.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mo1 Mo2 2_666 2.6065(5)
Mo1 Mo2 . 2.6040(5)
Mo1 Mo3 . 2.6039(5)
Mo1 Mo3 2_666 2.5984(5)
Mo1 Cl1 . 2.4724(9)
Mo1 Cl2 . 2.4764(9)
Mo1 Cl3 . 2.4727(9)
Mo1 Cl4 . 2.4708(9)
Mo1 Cl5 . 2.4277(9)
Mo2 Mo3 2_666 2.6027(5)
Mo2 Mo3 . 2.6055(5)
Mo2 Cl1 . 2.4729(9)
Mo2 Cl2 . 2.4644(9)
Mo2 Cl3 2_666 2.4682(9)
Mo2 Cl4 2_666 2.4629(9)
Mo2 Cl6 . 2.4436(9)
Mo3 Cl1 . 2.4781(9)
Mo3 Cl2 2_666 2.4751(9)
Mo3 Cl3 . 2.4724(9)
Mo3 Cl4 2_666 2.4632(9)
Mo3 Cl7 . 2.4116(9)
N1 H1A . 0.922(18)
N1 H1B . 0.927(18)
N1 H1C . 0.924(18)
N1 C1 . 1.458(5)
C1 C2 . 1.367(5)
C1 C2A . 1.361(16)
C1 C3 . 1.377(5)
C1 C3A . 1.366(16)
C2 H2 . 0.9500
C2 C3 2_665 1.378(5)
C2A H2A . 0.9500
C2A C3A 2_665 1.380(15)
C3 H3 . 0.9500
C3A H3A . 0.9500
O1 C6 . 1.229(4)
N2 C4 . 1.456(5)
N2 C5 . 1.435(5)
N2 C6 . 1.312(4)
C4 H4A . 0.9800
C4 H4B . 0.9800
C4 H4C . 0.9800
C5 H5A . 0.9800
C5 H5B . 0.9800
C5 H5C . 0.9800
C6 H6 . 0.9500
O2 C9 . 1.228(5)
N3 C7 . 1.442(5)
N3 C8 . 1.450(5)
N3 C9 . 1.316(5)
C7 H7A . 0.9800
C7 H7B . 0.9800
C7 H7C . 0.9800
C8 H8A . 0.9800
C8 H8B . 0.9800
C8 H8C . 0.9800
C9 H9 . 0.9500
O3 C12 . 1.227(5)
N4 C10 . 1.453(5)
N4 C11 . 1.450(5)
N4 C12 . 1.314(5)
C10 H10A . 0.9800
C10 H10B . 0.9800
C10 H10C . 0.9800
C11 H11A . 0.9800
C11 H11B . 0.9800
C11 H11C . 0.9800
C12 H12 . 0.9500
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O2 1_564 0.922(18) 1.76(2) 2.672(4) 171(4) yes
N1 H1B O3 2_765 0.927(18) 1.79(2) 2.710(4) 173(4) yes
N1 H1C O1 2_666 0.924(18) 1.81(2) 2.727(4) 175(4) yes
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_site_symmetry_4
_geom_torsion
N1 C1 C2 C3 2_665 178.5(3)
N1 C1 C2A C3A 2_665 -179.7(9)
N1 C1 C3 C2 2_665 -178.5(3)
N1 C1 C3A C2A 2_665 179.7(9)
C2 C1 C3 C2 2_665 0.3(6)
C2A C1 C3A C2A 2_665 -1.1(18)
C3 C1 C2 C3 2_665 -0.3(6)
C3A C1 C2A C3A 2_665 1.0(17)
C4 N2 C6 O1 . 177.0(4)
C5 N2 C6 O1 . -1.6(6)
C7 N3 C9 O2 . -2.6(6)
C8 N3 C9 O2 . 179.8(4)
C10 N4 C12 O3 . 177.3(4)
C11 N4 C12 O3 . 0.4(6)

_cod_database_fobs_code 2243141
