#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:20:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179323 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/20/4322035.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_4322035
loop_
_publ_author_name
'F. Albert Cotton'
'Evgeny V. Dikarev'
'Santiago Herrero'
_publ_section_title
;
 Mixed Chloride/Amine Complexes of Dimolybdenum(II,II). 3. Preparation,
 Characterization, and Crystal Structure of Mo2Cl4(NH2R)4 (R = Et, Prn,
 But, Cy): First Quadruply-Bonded Dimolybdenum Compounds with Primary
 Amine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2649
_journal_page_last               2654
_journal_paper_doi               10.1021/ic981289c
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety         'Mo Cl3 (N H2 C3 H7)3, 1/6 O C4 H8'
_chemical_formula_structural     mer-MoCl3(NH2n-Pr)3,1/6THF
_chemical_formula_sum            'C9.67 H28.33 Cl3 Mo N3 O0.17'
_chemical_formula_weight         391.64
_chemical_melting_point          ?
_chemical_name_systematic
; 
 Mer-trichloro-tris(propylamine)-molybdenum(III)
;
_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
_cell_angle_alpha                95.32(1)
_cell_angle_beta                 103.21(2)
_cell_angle_gamma                103.48(1)
_cell_formula_units_Z            12
_cell_length_a                   12.370(2)
_cell_length_b                   17.977(2)
_cell_length_c                   25.498(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      17
_cell_volume                     5303.8(17)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 V.5 (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms, 1993)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL V.5 (Siemens, 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15512
_diffrn_reflns_theta_max         23.01
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9381
_exptl_absorpt_correction_type   'empirical, via \y-scans'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.686
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         14699
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_obs          0.0551
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0741P)²+22.3952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1579
_refine_ls_wR_factor_obs         0.1386
_reflns_number_observed          10628
_reflns_number_total             14699
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981289c_3.cif
_cod_data_source_block           MoCl3(NH2Pr)3,1/6THF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+22.3952P] 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^)+(0.0741P)^2^+22.3952P] 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        5304(2)
_cod_database_code               4322035
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.70192(5) 0.61499(3) 0.07411(2) 0.0256(2) Uani 1 d . .
Cl1 Cl 0.8888(2) 0.59244(12) 0.10290(8) 0.0411(5) Uani 1 d . .
Cl2 Cl 0.51686(15) 0.64479(10) 0.04489(7) 0.0282(4) Uani 1 d . .
Cl3 Cl 0.6103(2) 0.50144(10) 0.10795(8) 0.0353(4) Uani 1 d . .
N1 N 0.7195(5) 0.6827(3) 0.1549(2) 0.0341(15) Uani 1 d . .
H1A H 0.7434(5) 0.7343(3) 0.1522(2) 0.041 Uiso 1 calc R .
H1B H 0.6471(5) 0.6745(3) 0.1607(2) 0.041 Uiso 1 calc R .
C1 C 0.7960(7) 0.6688(5) 0.2040(3) 0.039(2) Uani 1 d . .
H1A H 0.8757(7) 0.6811(5) 0.1999(3) 0.046 Uiso 1 calc R .
H1B H 0.7734(7) 0.6132(5) 0.2071(3) 0.046 Uiso 1 calc R .
C2 C 0.7945(7) 0.7154(5) 0.2555(3) 0.041(2) Uani 1 d . .
H2A H 0.7145(7) 0.7046(5) 0.2592(3) 0.050 Uiso 1 calc R .
H2B H 0.8204(7) 0.7712(5) 0.2533(3) 0.050 Uiso 1 calc R .
C3 C 0.8709(9) 0.6973(6) 0.3054(3) 0.059(3) Uani 1 d . .
H3A H 0.8672(9) 0.7290(6) 0.3381(3) 0.089 Uiso 1 calc R .
H3B H 0.9504(9) 0.7089(6) 0.3023(3) 0.089 Uiso 1 calc R .
H3C H 0.8445(9) 0.6424(6) 0.3082(3) 0.089 Uiso 1 calc R .
N2 N 0.7711(5) 0.7238(4) 0.0440(3) 0.037(2) Uani 1 d D 1
H2C H 0.7607(5) 0.7114(4) 0.0070(3) 0.045 Uiso 1 calc R 1
H2D H 0.7249(5) 0.7560(4) 0.0485(3) 0.045 Uiso 1 calc R 1
C4 C 0.8909(21) 0.7699(15) 0.0665(14) 0.042(8) Uiso 0.25 d PD 1
H4A H 0.9058(21) 0.7768(15) 0.1067(14) 0.051 Uiso 0.25 calc PR 1
H4B H 0.9408(21) 0.7381(15) 0.0567(14) 0.051 Uiso 0.25 calc PR 1
C5 C 0.9293(29) 0.8440(16) 0.0521(15) 0.058(10) Uiso 0.25 d PD 1
H5A H 0.9772(29) 0.8338(16) 0.0274(15) 0.070 Uiso 0.25 calc PR 1
H5B H 0.8583(29) 0.8503(16) 0.0278(15) 0.070 Uiso 0.25 calc PR 1
C6 C 0.9790(47) 0.9110(18) 0.0741(22) 0.111(19) Uiso 0.25 d PD 1
H6A H 0.9872(47) 0.9442(18) 0.0461(22) 0.166 Uiso 0.25 calc PR 1
H6B H 1.0554(47) 0.9126(18) 0.0967(22) 0.166 Uiso 0.25 calc PR 1
H6C H 0.9341(47) 0.9294(18) 0.0971(22) 0.166 Uiso 0.25 calc PR 1
N2X N 0.7711(5) 0.7238(4) 0.0440(3) 0.990 Uiso 0.00 d PD 2
C4X C 0.8950(8) 0.7443(6) 0.0413(5) 0.036(3) Uiso 0.750(3) d PD 2
H4X1 H 0.9456(8) 0.7590(6) 0.0788(5) 0.044 Uiso 0.75 calc PR 2
H4X2 H 0.9117(8) 0.6980(6) 0.0241(5) 0.044 Uiso 0.75 calc PR 2
C5X C 0.9225(10) 0.8093(7) 0.0097(5) 0.051(3) Uiso 0.75 d PD 2
H5X1 H 1.0022(10) 0.8154(7) 0.0065(5) 0.061 Uiso 0.75 calc PR 2
H5X2 H 0.8709(10) 0.7938(7) -0.0276(5) 0.061 Uiso 0.75 calc PR 2
C6X C 0.9136(13) 0.8797(9) 0.0297(6) 0.076(4) Uiso 0.75 d PD 2
H6X1 H 0.9338(13) 0.9169(9) 0.0055(6) 0.114 Uiso 0.75 calc PR 2
H6X2 H 0.9663(13) 0.8973(9) 0.0662(6) 0.114 Uiso 0.75 calc PR 2
H6X3 H 0.8345(13) 0.8756(9) 0.0320(6) 0.114 Uiso 0.75 calc PR 2
N3 N 0.6665(5) 0.5470(3) -0.0072(2) 0.0320(15) Uani 1 d . .
H3D H 0.6259(5) 0.4978(3) -0.0056(2) 0.038 Uiso 1 calc R .
H3E H 0.6172(5) 0.5675(3) -0.0308(2) 0.038 Uiso 1 calc R .
C7 C 0.7593(7) 0.5385(4) -0.0336(3) 0.037(2) Uani 1 d . .
H7A H 0.8156(7) 0.5184(4) -0.0085(3) 0.044 Uiso 1 calc R .
H7B H 0.8000(7) 0.5903(4) -0.0392(3) 0.044 Uiso 1 calc R .
C8 C 0.7173(8) 0.4853(5) -0.0877(4) 0.052(2) Uani 1 d . .
H8A H 0.6777(8) 0.4332(5) -0.0821(4) 0.062 Uiso 1 calc R .
H8B H 0.6603(8) 0.5049(5) -0.1127(4) 0.062 Uiso 1 calc R .
C9 C 0.8122(9) 0.4783(6) -0.1142(4) 0.071(3) Uani 1 d . .
H9A H 0.7797(9) 0.4432(6) -0.1490(4) 0.107 Uiso 1 calc R .
H9B H 0.8681(9) 0.4576(6) -0.0901(4) 0.107 Uiso 1 calc R .
H9C H 0.8507(9) 0.5294(6) -0.1207(4) 0.107 Uiso 1 calc R .
Mo2 Mo 0.58806(5) 0.91922(3) 0.15716(2) 0.0251(2) Uani 1 d . .
Cl4 Cl 0.7593(2) 0.87738(11) 0.15254(9) 0.0401(5) Uani 1 d . .
Cl5 Cl 0.4162(2) 0.96401(10) 0.15263(8) 0.0341(4) Uani 1 d . .
Cl6 Cl 0.5628(2) 0.84626(13) 0.23086(8) 0.0507(6) Uani 1 d . .
N4 N 0.4959(5) 0.8139(3) 0.0979(2) 0.0276(14) Uani 1 d . .
H4C H 0.5239(5) 0.8187(3) 0.0676(2) 0.033 Uiso 1 calc R .
H4D H 0.5182(5) 0.7734(3) 0.1127(2) 0.033 Uiso 1 calc R .
C10 C 0.3695(7) 0.7894(4) 0.0782(3) 0.036(2) Uani 1 d . .
H10A H 0.3473(7) 0.7501(4) 0.0451(3) 0.044 Uiso 1 calc R .
H10B H 0.3409(7) 0.8345(4) 0.0681(3) 0.044 Uiso 1 calc R .
C11 C 0.3136(7) 0.7559(5) 0.1206(3) 0.041(2) Uani 1 d . .
H11A H 0.3394(7) 0.7094(5) 0.1295(3) 0.049 Uiso 1 calc R .
H11B H 0.3385(7) 0.7944(5) 0.1543(3) 0.049 Uiso 1 calc R .
C12 C 0.1842(7) 0.7342(6) 0.1010(4) 0.061(3) Uani 1 d . .
H12A H 0.1509(7) 0.7128(6) 0.1294(4) 0.092 Uiso 1 calc R .
H12B H 0.1593(7) 0.6955(6) 0.0680(4) 0.092 Uiso 1 calc R .
H12C H 0.1583(7) 0.7804(6) 0.0927(4) 0.092 Uiso 1 calc R .
N5 N 0.6015(5) 0.9834(3) 0.0876(2) 0.0273(14) Uani 1 d . .
H5C H 0.5511(5) 0.9519(3) 0.0571(2) 0.033 Uiso 1 calc R .
H5D H 0.5731(5) 1.0255(3) 0.0934(2) 0.033 Uiso 1 calc R .
C13 C 0.7113(6) 1.0127(4) 0.0727(3) 0.029(2) Uani 1 d . .
H13A H 0.7448(6) 0.9689(4) 0.0661(3) 0.035 Uiso 1 calc R .
H13B H 0.7663(6) 1.0500(4) 0.1037(3) 0.035 Uiso 1 calc R .
C14 C 0.6956(7) 1.0516(5) 0.0227(3) 0.038(2) Uani 1 d . .
H14A H 0.6617(7) 1.0953(5) 0.0291(3) 0.046 Uiso 1 calc R .
H14B H 0.6415(7) 1.0143(5) -0.0085(3) 0.046 Uiso 1 calc R .
C15 C 0.8094(9) 1.0815(8) 0.0089(5) 0.088(4) Uani 1 d . .
H15A H 0.7967(9) 1.1065(8) -0.0237(5) 0.132 Uiso 1 calc R .
H15B H 0.8424(9) 1.0382(8) 0.0020(5) 0.132 Uiso 1 calc R .
H15C H 0.8626(9) 1.1192(8) 0.0396(5) 0.132 Uiso 1 calc R .
N6 N 0.6778(6) 1.0249(3) 0.2182(2) 0.038(2) Uani 1 d D 3
H6D H 0.6430(6) 1.0627(3) 0.2067(2) 0.046 Uiso 1 calc R 3
H6E H 0.6582(6) 1.0144(3) 0.2499(2) 0.046 Uiso 1 calc R 3
C16 C 0.7963(15) 1.0606(13) 0.2336(10) 0.047(9) Uiso 0.50 d PD 3
H16A H 0.8213(15) 1.0745(13) 0.2007(10) 0.056 Uiso 0.50 calc PR 3
H16B H 0.8375(15) 1.0229(13) 0.2482(10) 0.056 Uiso 0.50 calc PR 3
C17 C 0.8312(13) 1.1325(10) 0.2757(7) 0.037(4) Uiso 0.50 d PD 3
H17A H 0.7849(13) 1.1688(10) 0.2636(7) 0.045 Uiso 0.50 calc PR 3
H17B H 0.8180(13) 1.1187(10) 0.3108(7) 0.045 Uiso 0.50 calc PR 3
C18 C 0.9568(14) 1.1696(11) 0.2825(8) 0.058(5) Uiso 0.50 d PD 3
H18A H 0.9816(14) 1.2166(11) 0.3097(8) 0.087 Uiso 0.50 calc PR 3
H18B H 0.9688(14) 1.1833(11) 0.2475(8) 0.087 Uiso 0.50 calc PR 3
H18C H 1.0017(14) 1.1333(11) 0.2946(8) 0.087 Uiso 0.50 calc PR 3
N6X N 0.6778(6) 1.0249(3) 0.2182(2) 0.990 Uiso 0.00 d PD 4
C16X C 0.8079(14) 1.0474(13) 0.2327(10) 0.042(8) Uiso 0.500(3) d PD 4
H16C H 0.8342(14) 1.0006(13) 0.2404(10) 0.050 Uiso 0.50 calc PR 4
H16D H 0.8326(14) 1.0636(13) 0.2003(10) 0.050 Uiso 0.50 calc PR 4
C17X C 0.8694(15) 1.1110(9) 0.2805(7) 0.045(5) Uiso 0.50 d PD 4
H17C H 0.8424(15) 1.0966(9) 0.3128(7) 0.054 Uiso 0.50 calc PR 4
H17D H 0.9528(15) 1.1148(9) 0.2889(7) 0.054 Uiso 0.50 calc PR 4
C18X C 0.8519(22) 1.1868(13) 0.2715(10) 0.090(8) Uiso 0.50 d PD 4
H18D H 0.8941(22) 1.2250(13) 0.3040(10) 0.135 Uiso 0.50 calc PR 4
H18E H 0.7697(22) 1.1841(13) 0.2641(10) 0.135 Uiso 0.50 calc PR 4
H18F H 0.8803(22) 1.2023(13) 0.2402(10) 0.135 Uiso 0.50 calc PR 4
Mo3 Mo 0.50648(5) 0.76792(3) -0.11043(2) 0.0246(2) Uani 1 d . .
Cl7 Cl 0.6407(2) 0.68906(11) -0.09140(8) 0.0399(5) Uani 1 d . .
Cl8 Cl 0.3635(2) 0.83670(10) -0.14191(8) 0.0358(4) Uani 1 d . .
Cl9 Cl 0.5705(2) 0.84357(11) -0.01977(7) 0.0399(5) Uani 1 d . .
N7 N 0.3873(5) 0.6819(3) -0.0791(2) 0.0297(14) Uani 1 d . .
H7C H 0.3763(5) 0.6345(3) -0.0994(2) 0.036 Uiso 1 calc R .
H7D H 0.4250(5) 0.6792(3) -0.0440(2) 0.036 Uiso 1 calc R .
C19 C 0.2721(6) 0.6912(4) -0.0778(3) 0.034(2) Uani 1 d . .
H19A H 0.2275(6) 0.6903(4) -0.1155(3) 0.040 Uiso 1 calc R .
H19B H 0.2814(6) 0.7426(4) -0.0568(3) 0.040 Uiso 1 calc R .
C20 C 0.2053(7) 0.6302(5) -0.0529(4) 0.044(2) Uani 1 d . .
H20A H 0.2483(7) 0.6320(5) -0.0148(4) 0.053 Uiso 1 calc R .
H20B H 0.1968(7) 0.5787(5) -0.0732(4) 0.053 Uiso 1 calc R .
C21 C 0.0868(8) 0.6410(7) -0.0536(4) 0.068(3) Uani 1 d . .
H21A H 0.0458(8) 0.6000(7) -0.0370(4) 0.102 Uiso 1 calc R .
H21B H 0.0433(8) 0.6383(7) -0.0914(4) 0.102 Uiso 1 calc R .
H21C H 0.0948(8) 0.6916(7) -0.0329(4) 0.102 Uiso 1 calc R .
N8 N 0.4503(5) 0.7012(4) -0.1930(2) 0.035(2) Uani 1 d . .
H8C H 0.4649(5) 0.7352(4) -0.2170(2) 0.042 Uiso 1 calc R .
H8D H 0.4959(5) 0.6677(4) -0.1946(2) 0.042 Uiso 1 calc R .
C22 C 0.3248(10) 0.6541(6) -0.2139(4) 0.070(3) Uani 1 d . .
H22A H 0.3134(10) 0.6066(6) -0.1968(4) 0.084 Uiso 1 calc R .
H22B H 0.2743(10) 0.6849(6) -0.2034(4) 0.084 Uiso 1 calc R .
C23 C 0.2919(10) 0.6321(7) -0.2748(4) 0.082(4) Uani 1 d . .
H23A H 0.3381(10) 0.5980(7) -0.2855(4) 0.098 Uiso 1 calc R .
H23B H 0.3071(10) 0.6791(7) -0.2922(4) 0.098 Uiso 1 calc R .
C24 C 0.1634(11) 0.5897(9) -0.2935(6) 0.128(6) Uani 1 d . .
H24A H 0.1408(11) 0.5750(9) -0.3333(6) 0.191 Uiso 1 calc R .
H24B H 0.1183(11) 0.6239(9) -0.2830(6) 0.191 Uiso 1 calc R .
H24C H 0.1491(11) 0.5431(9) -0.2763(6) 0.191 Uiso 1 calc R .
N9 N 0.6264(5) 0.8585(3) -0.1376(2) 0.0312(14) Uani 1 d . .
H9D H 0.5971(5) 0.8552(3) -0.1746(2) 0.037 Uiso 1 calc R .
H9E H 0.6212(5) 0.9053(3) -0.1219(2) 0.037 Uiso 1 calc R .
C25 C 0.7485(7) 0.8639(5) -0.1290(4) 0.052(2) Uani 1 d . .
H25A H 0.7566(7) 0.8144(5) -0.1461(4) 0.062 Uiso 1 calc R .
H25B H 0.7828(7) 0.8693(5) -0.0893(4) 0.062 Uiso 1 calc R .
C26 C 0.8159(7) 0.9271(5) -0.1500(4) 0.055(2) Uani 1 d . .
H26A H 0.8136(7) 0.9769(5) -0.1307(4) 0.065 Uiso 1 calc R .
H26B H 0.7784(7) 0.9244(5) -0.1891(4) 0.065 Uiso 1 calc R .
C27 C 0.9383(9) 0.9273(7) -0.1444(6) 0.090(4) Uani 1 d . .
H27A H 0.9763(9) 0.9713(7) -0.1594(6) 0.135 Uiso 1 calc R .
H27B H 0.9420(9) 0.8790(7) -0.1642(6) 0.135 Uiso 1 calc R .
H27C H 0.9773(9) 0.9316(7) -0.1057(6) 0.135 Uiso 1 calc R .
Mo4 Mo 0.57002(6) 0.91561(4) 0.65773(2) 0.0286(2) Uani 1 d . .
Cl10 Cl 0.3963(2) 0.95763(11) 0.65153(8) 0.0369(5) Uani 1 d . .
Cl11 Cl 0.7452(2) 0.87583(11) 0.65964(8) 0.0411(5) Uani 1 d . .
Cl12 Cl 0.5320(2) 0.83426(13) 0.72630(8) 0.0493(6) Uani 1 d . .
N10 N 0.6531(5) 1.0176(4) 0.7219(3) 0.038(2) Uani 1 d . .
H10C H 0.6185(5) 1.0561(4) 0.7121(3) 0.045 Uiso 1 calc R .
H10D H 0.6347(5) 1.0045(4) 0.7534(3) 0.045 Uiso 1 calc R .
C28 C 0.7779(6) 1.0519(5) 0.7358(3) 0.037(2) Uani 1 d . .
H28A H 0.8004(6) 1.0668(5) 0.7027(3) 0.045 Uiso 1 calc R .
H28B H 0.8176(6) 1.0124(5) 0.7484(3) 0.045 Uiso 1 calc R .
C29 C 0.8182(7) 1.1229(5) 0.7800(3) 0.046(2) Uani 1 d . .
H29A H 0.7723(7) 1.1600(5) 0.7696(3) 0.055 Uiso 1 calc R .
H29B H 0.8048(7) 1.1070(5) 0.8147(3) 0.055 Uiso 1 calc R .
C30 C 0.9445(8) 1.1622(6) 0.7887(4) 0.065(3) Uani 1 d . .
H30A H 0.9673(8) 1.2074(6) 0.8173(4) 0.098 Uiso 1 calc R .
H30B H 0.9578(8) 1.1789(6) 0.7547(4) 0.098 Uiso 1 calc R .
H30C H 0.9903(8) 1.1259(6) 0.7997(4) 0.098 Uiso 1 calc R .
N11 N 0.5964(5) 0.9876(4) 0.5931(2) 0.0344(15) Uani 1 d D 5
H11C H 0.5426(5) 0.9618(4) 0.5615(2) 0.041 Uiso 1 calc R 5
H11D H 0.5770(5) 1.0325(4) 0.6022(2) 0.041 Uiso 1 calc R 5
C31 C 0.7074(7) 1.0108(5) 0.5787(3) 0.043(2) Uani 1 d D 5
H31A H 0.7316(7) 0.9637(5) 0.5689(3) 0.052 Uiso 1 calc R 5
H31B H 0.7665(7) 1.0423(5) 0.6110(3) 0.052 Uiso 1 calc R 5
C32 C 0.7021(8) 1.0568(5) 0.5317(4) 0.050(2) Uani 1 d D 5
H32A H 0.6623(8) 1.0974(5) 0.5378(4) 0.060 Uiso 1 calc R 5
H32B H 0.6564(8) 1.0219(5) 0.4975(4) 0.060 Uiso 1 calc R 5
C33 C 0.8215(13) 1.0948(11) 0.5254(8) 0.046(5) Uiso 0.50 d PD 5
H33A H 0.8140(13) 1.1238(11) 0.4946(8) 0.069 Uiso 0.50 calc PR 5
H33B H 0.8607(13) 1.0548(11) 0.5186(8) 0.069 Uiso 0.50 calc PR 5
H33C H 0.8665(13) 1.1302(11) 0.5589(8) 0.069 Uiso 0.50 calc PR 5
N11X N 0.5964(5) 0.9876(4) 0.5931(2) 0.990 Uiso 0.00 d PD 6
C31X C 0.7074(7) 1.0108(5) 0.5787(3) 0.990(3) Uiso 0.000(3) d PD 6
C32X C 0.7021(8) 1.0568(5) 0.5317(4) 0.990(4) Uiso 0.000(4) d PD 6
C33X C 0.8031(15) 1.0621(12) 0.5076(8) 0.055(5) Uiso 0.500(5) d PD 6
H33D H 0.7953(15) 1.0923(12) 0.4775(8) 0.082 Uiso 0.50 calc PR 6
H33E H 0.8056(15) 1.0100(12) 0.4938(8) 0.082 Uiso 0.50 calc PR 6
H33F H 0.8743(15) 1.0876(12) 0.5356(8) 0.082 Uiso 0.50 calc PR 6
N12 N 0.4847(5) 0.8162(4) 0.5920(2) 0.0336(15) Uani 1 d . .
H12D H 0.5174(5) 0.8259(4) 0.5635(2) 0.040 Uiso 1 calc R .
H12E H 0.5059(5) 0.7740(4) 0.6046(2) 0.040 Uiso 1 calc R .
C34 C 0.3592(7) 0.7912(5) 0.5684(3) 0.040(2) Uani 1 d . .
H34A H 0.3421(7) 0.7561(5) 0.5335(3) 0.048 Uiso 1 calc R .
H34B H 0.3305(7) 0.8370(5) 0.5604(3) 0.048 Uiso 1 calc R .
C35 C 0.2968(7) 0.7497(5) 0.6065(4) 0.049(2) Uani 1 d . .
H35A H 0.3228(7) 0.7025(5) 0.6129(4) 0.059 Uiso 1 calc R .
H35B H 0.3172(7) 0.7839(5) 0.6420(4) 0.059 Uiso 1 calc R .
C36 C 0.1683(8) 0.7275(7) 0.5840(5) 0.083(4) Uani 1 d . .
H36A H 0.1317(8) 0.7010(7) 0.6098(5) 0.124 Uiso 1 calc R .
H36B H 0.1475(8) 0.6928(7) 0.5492(5) 0.124 Uiso 1 calc R .
H36C H 0.1419(8) 0.7742(7) 0.5782(5) 0.124 Uiso 1 calc R .
Mo5 Mo 0.69119(6) 0.62130(4) -0.41856(3) 0.0348(2) Uani 1 d . .
Cl13 Cl 0.8778(2) 0.60288(13) -0.38101(11) 0.0575(6) Uani 1 d . .
Cl14 Cl 0.5056(2) 0.64563(11) -0.45614(8) 0.0368(5) Uani 1 d . .
Cl15 Cl 0.5931(2) 0.50116(12) -0.39442(9) 0.0459(5) Uani 1 d . .
N13 N 0.6787(6) 0.5599(4) -0.4995(3) 0.040(2) Uani 1 d . .
H13C H 0.6271(6) 0.5124(4) -0.5038(3) 0.048 Uiso 1 calc R .
H13D H 0.6459(6) 0.5868(4) -0.5249(3) 0.048 Uiso 1 calc R .
C37 C 0.7815(9) 0.5460(6) -0.5148(4) 0.064(3) Uani 1 d . .
H37A H 0.8233(9) 0.5230(6) -0.4853(4) 0.077 Uiso 1 calc R .
H37B H 0.8328(9) 0.5968(6) -0.5159(4) 0.077 Uiso 1 calc R .
C38 C 0.7627(9) 0.4949(6) -0.5678(4) 0.063(3) Uani 1 d . .
H38A H 0.8348(9) 0.4809(6) -0.5693(4) 0.075 Uiso 1 calc R .
H38B H 0.7029(9) 0.4466(6) -0.5699(4) 0.075 Uiso 1 calc R .
C39 C 0.7287(13) 0.5311(8) -0.6123(5) 0.110(5) Uani 1 d . .
H39A H 0.7173(13) 0.4961(8) -0.6461(5) 0.165 Uiso 1 calc R .
H39B H 0.7885(13) 0.5785(8) -0.6108(5) 0.165 Uiso 1 calc R .
H39C H 0.6566(13) 0.5442(8) -0.6114(5) 0.165 Uiso 1 calc R .
N14 N 0.7649(6) 0.7356(4) -0.4405(3) 0.042(2) Uani 1 d D 7
H14C H 0.7397(6) 0.7323(4) -0.4777(3) 0.051 Uiso 1 calc R 7
H14D H 0.7343(6) 0.7712(4) -0.4250(3) 0.051 Uiso 1 calc R 7
C40 C 0.8951(10) 0.7676(7) -0.4247(6) 0.023(3) Uiso 0.50 d PD 7
H40A H 0.9290(10) 0.7351(7) -0.4463(6) 0.028 Uiso 0.50 calc PR 7
H40B H 0.9255(10) 0.7646(7) -0.3857(6) 0.028 Uiso 0.50 calc PR 7
C41 C 0.9350(11) 0.8576(8) -0.4347(5) 0.099(4) Uani 1 d D 7
H41A H 0.8869(11) 0.8895(8) -0.4229(5) 0.119 Uiso 1 calc R 7
H41B H 1.0172(11) 0.8822(8) -0.4168(5) 0.119 Uiso 1 calc R 7
C42 C 0.9145(34) 0.8435(20) -0.4886(10) 0.153(16) Uiso 0.50 d PD 7
H42A H 0.9340(34) 0.8925(20) -0.5027(10) 0.230 Uiso 0.50 calc PR 7
H42B H 0.8329(34) 0.8174(20) -0.5045(10) 0.230 Uiso 0.50 calc PR 7
H42C H 0.9616(34) 0.8103(20) -0.4985(10) 0.230 Uiso 0.50 calc PR 7
N14X N 0.7649(6) 0.7356(4) -0.4405(3) 0.990 Uiso 0.00 d PD 8
C40X C 0.8829(17) 0.7586(10) -0.4521(11) 0.079(7) Uiso 0.500(3) d PD 8
H40C H 0.8763(17) 0.7430(10) -0.4912(11) 0.095 Uiso 0.50 calc PR 8
H40D H 0.9359(17) 0.7326(10) -0.4304(11) 0.095 Uiso 0.50 calc PR 8
C41X C 0.9350(11) 0.8576(8) -0.4347(5) 0.990 Uiso 0.00 d PD 8
C42X C 0.8969(15) 0.8764(11) -0.4845(6) 0.044(4) Uiso 0.500(7) d PD 8
H42D H 0.9194(15) 0.9328(11) -0.4825(6) 0.065 Uiso 0.50 calc PR 8
H42E H 0.8129(15) 0.8575(11) -0.4964(6) 0.065 Uiso 0.50 calc PR 8
H42F H 0.9309(15) 0.8526(11) -0.5105(6) 0.065 Uiso 0.50 calc PR 8
N15 N 0.6871(7) 0.6799(4) -0.3386(3) 0.055(2) Uani 1 d D 9
H15D H 0.7211(7) 0.7315(4) -0.3374(3) 0.066 Uiso 1 calc R 9
H15E H 0.6106(7) 0.6761(4) -0.3408(3) 0.066 Uiso 1 calc R 9
C43 C 0.7346(25) 0.6615(15) -0.2849(8) 0.070(9) Uiso 0.40 d PD 9
H43A H 0.7708(25) 0.6186(15) -0.2900(8) 0.083 Uiso 0.40 calc PR 9
H43B H 0.6702(25) 0.6424(15) -0.2685(8) 0.083 Uiso 0.40 calc PR 9
C44 C 0.8211(29) 0.7263(18) -0.2456(11) 0.114(12) Uiso 0.40 d PD 9
H44A H 0.7822(29) 0.7656(18) -0.2354(11) 0.137 Uiso 0.40 calc PR 9
H44B H 0.8796(29) 0.7510(18) -0.2638(11) 0.137 Uiso 0.40 calc PR 9
C45 C 0.8819(23) 0.7010(17) -0.1936(9) 0.072(8) Uiso 0.40 d PD 9
H45A H 0.9374(23) 0.7462(17) -0.1696(9) 0.108 Uiso 0.40 calc PR 9
H45B H 0.9223(23) 0.6630(17) -0.2031(9) 0.108 Uiso 0.40 calc PR 9
H45C H 0.8248(23) 0.6776(17) -0.1747(9) 0.108 Uiso 0.40 calc PR 9
N15X N 0.6871(7) 0.6799(4) -0.3386(3) 0.990 Uiso 0.00 d PD 10
C43X C 0.7766(14) 0.6712(10) -0.2906(5) 0.047(4) Uiso 0.600(4) d PD 10
H43C H 0.8528(14) 0.7047(10) -0.2901(5) 0.056 Uiso 0.60 calc PR 10
H43D H 0.7815(14) 0.6169(10) -0.2929(5) 0.056 Uiso 0.60 calc PR 10
C44X C 0.7418(12) 0.6952(9) -0.2376(5) 0.047(4) Uiso 0.60 d PD 10
H44C H 0.7424(12) 0.7506(9) -0.2340(5) 0.057 Uiso 0.60 calc PR 10
H44D H 0.6633(12) 0.6642(9) -0.2394(5) 0.057 Uiso 0.60 calc PR 10
C45X C 0.8274(15) 0.6811(11) -0.1890(6) 0.063(5) Uiso 0.60 d PD 10
H45D H 0.8066(15) 0.6959(11) -0.1555(6) 0.094 Uiso 0.60 calc PR 10
H45E H 0.9048(15) 0.7122(11) -0.1875(6) 0.094 Uiso 0.60 calc PR 10
H45F H 0.8260(15) 0.6261(11) -0.1928(6) 0.094 Uiso 0.60 calc PR 10
Mo6 Mo 0.51492(6) 0.77333(4) 0.38825(3) 0.0293(2) Uani 1 d . .
Cl16 Cl 0.6599(2) 0.70879(12) 0.42384(8) 0.0435(5) Uani 1 d . .
Cl17 Cl 0.3672(2) 0.83287(12) 0.34585(9) 0.0428(5) Uani 1 d . .
Cl18 Cl 0.5533(2) 0.85358(12) 0.47615(8) 0.0465(5) Uani 1 d . .
N16 N 0.3930(5) 0.6834(4) 0.4144(3) 0.036(2) Uani 1 d . .
H16E H 0.3868(5) 0.6369(4) 0.3940(3) 0.043 Uiso 1 calc R .
H16F H 0.4263(5) 0.6802(4) 0.4500(3) 0.043 Uiso 1 calc R .
C46 C 0.2760(7) 0.6896(5) 0.4117(4) 0.047(2) Uani 1 d . .
H46A H 0.2356(7) 0.6881(5) 0.3731(4) 0.056 Uiso 1 calc R .
H46B H 0.2801(7) 0.7402(5) 0.4320(4) 0.056 Uiso 1 calc R .
C47 C 0.2063(7) 0.6251(6) 0.4350(4) 0.055(3) Uani 1 d . .
H47A H 0.2045(7) 0.5742(6) 0.4158(4) 0.066 Uiso 1 calc R .
H47B H 0.2438(7) 0.6281(6) 0.4741(4) 0.066 Uiso 1 calc R .
C48 C 0.0845(9) 0.6320(8) 0.4286(5) 0.098(4) Uani 1 d . .
H48A H 0.0415(9) 0.5901(8) 0.4438(5) 0.147 Uiso 1 calc R .
H48B H 0.0469(9) 0.6282(8) 0.3899(5) 0.147 Uiso 1 calc R .
H48C H 0.0862(9) 0.6820(8) 0.4481(5) 0.147 Uiso 1 calc R .
N17 N 0.4732(6) 0.7052(4) 0.3064(3) 0.039(2) Uani 1 d . .
H17E H 0.3943(6) 0.6895(4) 0.2940(3) 0.046 Uiso 1 calc R .
H17F H 0.4994(6) 0.7382(4) 0.2839(3) 0.046 Uiso 1 calc R .
C49 C 0.5169(8) 0.6357(5) 0.2990(3) 0.045(2) Uani 1 d . .
H49A H 0.4882(8) 0.5987(5) 0.3223(3) 0.055 Uiso 1 calc R .
H49B H 0.6020(8) 0.6514(5) 0.3115(3) 0.055 Uiso 1 calc R .
C50 C 0.4811(9) 0.5944(6) 0.2400(4) 0.065(3) Uani 1 d . .
H50A H 0.5190(9) 0.6279(6) 0.2171(4) 0.078 Uiso 1 calc R .
H50B H 0.3968(9) 0.5841(6) 0.2254(4) 0.078 Uiso 1 calc R .
C51 C 0.5166(10) 0.5164(6) 0.2379(4) 0.078(3) Uani 1 d . .
H51A H 0.4936(10) 0.4901(6) 0.2001(4) 0.116 Uiso 1 calc R .
H51B H 0.4782(10) 0.4833(6) 0.2603(4) 0.116 Uiso 1 calc R .
H51C H 0.6002(10) 0.5270(6) 0.2520(4) 0.116 Uiso 1 calc R .
N18 N 0.6401(6) 0.8669(4) 0.3667(3) 0.038(2) Uani 1 d . .
H18G H 0.6040(6) 0.8764(4) 0.3332(3) 0.045 Uiso 1 calc R .
H18H H 0.6500(6) 0.9103(4) 0.3912(3) 0.045 Uiso 1 calc R .
C52 C 0.7545(7) 0.8635(5) 0.3635(4) 0.046(2) Uani 1 d . .
H52A H 0.7466(7) 0.8210(5) 0.3341(4) 0.055 Uiso 1 calc R .
H52B H 0.7941(7) 0.8499(5) 0.3982(4) 0.055 Uiso 1 calc R .
C53 C 0.8287(7) 0.9349(5) 0.3532(4) 0.052(2) Uani 1 d . .
H53A H 0.8420(7) 0.9764(5) 0.3841(4) 0.062 Uiso 1 calc R .
H53B H 0.7866(7) 0.9509(5) 0.3201(4) 0.062 Uiso 1 calc R .
C54 C 0.9429(8) 0.9289(6) 0.3457(5) 0.075(3) Uani 1 d . .
H54A H 0.9855(8) 0.9788(6) 0.3391(5) 0.112 Uiso 1 calc R .
H54B H 0.9312(8) 0.8891(6) 0.3144(5) 0.112 Uiso 1 calc R .
H54C H 0.9868(8) 0.9146(6) 0.3786(5) 0.112 Uiso 1 calc R .
O1 O 0.2344(6) 0.6174(4) 0.2690(3) 0.081(2) Uani 1 d . .
C55 C 0.1276(10) 0.6357(6) 0.2448(5) 0.079(3) Uani 1 d . .
H55A H 0.1223(10) 0.6418(6) 0.2062(5) 0.095 Uiso 1 calc R .
H55B H 0.1235(10) 0.6846(6) 0.2647(5) 0.095 Uiso 1 calc R .
C56 C 0.0268(11) 0.5662(8) 0.2491(6) 0.097(4) Uani 1 d . .
H56A H 0.0067(11) 0.5738(8) 0.2843(6) 0.117 Uiso 1 calc R .
H56B H -0.0427(11) 0.5593(8) 0.2188(6) 0.117 Uiso 1 calc R .
C57 C 0.0780(9) 0.4999(7) 0.2451(5) 0.084(4) Uani 1 d . .
H57A H 0.0681(9) 0.4786(7) 0.2066(5) 0.100 Uiso 1 calc R .
H57B H 0.0431(9) 0.4583(7) 0.2637(5) 0.100 Uiso 1 calc R .
C58 C 0.2042(10) 0.5354(6) 0.2739(6) 0.090(4) Uani 1 d . .
H58A H 0.2184(10) 0.5291(6) 0.3128(6) 0.108 Uiso 1 calc R .
H58B H 0.2524(10) 0.5087(6) 0.2572(6) 0.108 Uiso 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'
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'
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
N3 Mo1 N2X 91.3(2) . . n
N3 Mo1 N2 91.3(2) . . y
N3 Mo1 N1 174.4(2) . . y
N2X Mo1 N1 90.1(2) . . n
N2 Mo1 N1 90.1(2) . . y
N3 Mo1 Cl1 92.7(2) . . y
N2X Mo1 Cl1 92.7(2) . . n
N2 Mo1 Cl1 92.7(2) . . y
N1 Mo1 Cl1 92.6(2) . . y
N3 Mo1 Cl3 90.8(2) . . y
N2X Mo1 Cl3 174.2(2) . . n
N2 Mo1 Cl3 174.2(2) . . y
N1 Mo1 Cl3 87.3(2) . . y
Cl1 Mo1 Cl3 92.56(7) . . y
N3 Mo1 Cl2 88.3(2) . . y
N2X Mo1 Cl2 84.5(2) . . n
N2 Mo1 Cl2 84.5(2) . . y
N1 Mo1 Cl2 86.4(2) . . y
Cl1 Mo1 Cl2 177.09(7) . . y
Cl3 Mo1 Cl2 90.15(7) . . y
C1 N1 Mo1 119.7(5) . . n
N1 C1 C2 113.7(6) . . n
C1 C2 C3 112.2(7) . . n
C4 N2 Mo1 121.5(12) . . n
C5 C4 N2 120.7(23) . . n
C6 C5 C4 139.5(40) . . n
C4X N2X Mo1 119.1(5) . . n
C5X C4X N2X 113.0(8) . . n
C6X C5X C4X 117.5(12) . . n
C7 N3 Mo1 122.5(5) . . n
N3 C7 C8 114.1(6) . . n
C9 C8 C7 113.4(8) . . n
N4 Mo2 N5 88.4(2) . . y
N4 Mo2 N6X 178.6(2) . . n
N5 Mo2 N6X 92.5(2) . . n
N4 Mo2 N6 178.6(2) . . y
N5 Mo2 N6 92.5(2) . . y
N4 Mo2 Cl6 89.6(2) . . y
N5 Mo2 Cl6 177.0(2) . . y
N6X Mo2 Cl6 89.4(2) . . n
N6 Mo2 Cl6 89.4(2) . . y
N4 Mo2 Cl5 93.5(2) . . y
N5 Mo2 Cl5 83.5(2) . . y
N6X Mo2 Cl5 85.6(2) . . n
N6 Mo2 Cl5 85.6(2) . . y
Cl6 Mo2 Cl5 94.38(8) . . y
N4 Mo2 Cl4 84.7(2) . . y
N5 Mo2 Cl4 91.0(2) . . y
N6X Mo2 Cl4 96.4(2) . . n
N6 Mo2 Cl4 96.4(2) . . y
Cl6 Mo2 Cl4 91.02(8) . . y
Cl5 Mo2 Cl4 174.28(7) . . y
C10 N4 Mo2 122.6(4) . . n
N4 C10 C11 112.1(6) . . n
C12 C11 C10 111.7(7) . . n
C13 N5 Mo2 123.4(4) . . n
N5 C13 C14 112.5(6) . . n
C13 C14 C15 111.2(7) . . n
C16 N6 Mo2 126.6(10) . . n
N6 C16 C17 114.2(16) . . n
C18 C17 C16 107.8(13) . . n
C16X N6X Mo2 117.0(8) . . n
C17X C16X N6X 117.1(15) . . n
C18X C17X C16X 114.1(16) . . n
N8 Mo3 N9 90.0(2) . . y
N8 Mo3 N7 93.1(2) . . y
N9 Mo3 N7 176.8(2) . . y
N8 Mo3 Cl8 86.6(2) . . y
N9 Mo3 Cl8 85.9(2) . . y
N7 Mo3 Cl8 93.4(2) . . y
N8 Mo3 Cl7 85.6(2) . . y
N9 Mo3 Cl7 94.2(2) . . y
N7 Mo3 Cl7 87.0(2) . . y
Cl8 Mo3 Cl7 172.15(7) . . y
N8 Mo3 Cl9 179.0(2) . . y
N9 Mo3 Cl9 89.0(2) . . y
N7 Mo3 Cl9 87.9(2) . . y
Cl8 Mo3 Cl9 93.18(7) . . y
Cl7 Mo3 Cl9 94.67(8) . . y
C19 N7 Mo3 120.7(4) . . n
N7 C19 C20 113.7(6) . . n
C19 C20 C21 111.9(7) . . n
C22 N8 Mo3 118.2(5) . . n
C23 C22 N8 111.1(8) . . n
C22 C23 C24 108.7(10) . . n
C25 N9 Mo3 123.6(5) . . n
N9 C25 C26 116.7(7) . . n
C25 C26 C27 115.3(8) . . n
N12 Mo4 N10 178.2(2) . . y
N12 Mo4 N11X 87.5(2) . . n
N10 Mo4 N11X 91.0(2) . . n
N12 Mo4 N11 87.5(2) . . y
N10 Mo4 N11 91.0(2) . . y
N12 Mo4 Cl10 93.2(2) . . y
N10 Mo4 Cl10 85.6(2) . . y
N11X Mo4 Cl10 85.0(2) . . n
N11 Mo4 Cl10 85.0(2) . . y
N12 Mo4 Cl11 86.0(2) . . y
N10 Mo4 Cl11 95.1(2) . . y
N11X Mo4 Cl11 92.1(2) . . n
N11 Mo4 Cl11 92.1(2) . . y
Cl10 Mo4 Cl11 177.09(7) . . y
N12 Mo4 Cl12 90.8(2) . . y
N10 Mo4 Cl12 90.7(2) . . y
N11X Mo4 Cl12 177.4(2) . . n
N11 Mo4 Cl12 177.4(2) . . y
Cl10 Mo4 Cl12 93.14(8) . . y
Cl11 Mo4 Cl12 89.67(8) . . y
C28 N10 Mo4 121.1(5) . . n
N10 C28 C29 113.2(6) . . n
C30 C29 C28 111.8(7) . . n
C31 N11 Mo4 123.2(5) . . n
N11 C31 C32 113.1(7) . . n
C31 C32 C33 112.2(9) . . n
C31X N11X Mo4 123.2(5) . . n
N11X C31X C32X 113.1(7) . . n
C33X C32X C31X 112.9(10) . . n
C34 N12 Mo4 123.3(5) . . n
N12 C34 C35 111.9(7) . . n
C36 C35 C34 112.3(8) . . n
N13 Mo5 N14X 92.3(2) . . n
N13 Mo5 N14 92.3(2) . . y
N13 Mo5 N15X 175.0(3) . . n
N13 Mo5 N15 175.0(3) . . y
N13 Mo5 Cl13 92.5(2) . . y
N14X Mo5 Cl13 92.7(2) . . n
N14 Mo5 Cl13 92.7(2) . . y
N15X Mo5 Cl13 91.9(2) . . n
N15 Mo5 Cl13 91.9(2) . . y
N13 Mo5 Cl15 89.9(2) . . y
N14X Mo5 Cl15 174.1(2) . . n
N14 Mo5 Cl15 174.1(2) . . y
N15X Mo5 Cl15 87.5(2) . . n
N15 Mo5 Cl15 87.5(2) . . y
Cl13 Mo5 Cl15 92.71(8) . . y
N13 Mo5 Cl14 88.5(2) . . y
N14X Mo5 Cl14 85.1(2) . . n
N14 Mo5 Cl14 85.1(2) . . y
N15X Mo5 Cl14 87.2(2) . . n
N15 Mo5 Cl14 87.2(2) . . y
Cl13 Mo5 Cl14 177.66(8) . . y
Cl15 Mo5 Cl14 89.43(7) . . y
C37 N13 Mo5 121.4(6) . . n
N13 C37 C38 117.5(9) . . n
C39 C38 C37 111.8(9) . . n
C40 N14 Mo5 118.4(6) . . n
N14 C40 C41 112.4(9) . . n
C42 C41 C40 97.4(17) . . n
C40X N14X Mo5 123.8(8) . . n
N14X C40X C41X 107.9(12) . . n
C42X C41X C40X 97.7(14) . . n
C43 N15 Mo5 126.6(13) . . n
N15 C43 C44 116.0(19) . . n
C43 C44 C45 113.7(22) . . n
C43X N15X Mo5 115.0(7) . . n
N15X C43X C44X 108.2(11) . . n
C45X C44X C43X 108.6(12) . . n
N17 Mo6 N16 91.6(2) . . y
N17 Mo6 N18 91.5(2) . . y
N16 Mo6 N18 176.8(2) . . y
N17 Mo6 Cl16 92.0(2) . . y
N16 Mo6 Cl16 86.8(2) . . y
N18 Mo6 Cl16 92.7(2) . . y
N17 Mo6 Cl17 83.8(2) . . y
N16 Mo6 Cl17 93.6(2) . . y
N18 Mo6 Cl17 87.1(2) . . y
Cl16 Mo6 Cl17 175.75(8) . . y
N17 Mo6 Cl18 176.4(2) . . y
N16 Mo6 Cl18 89.1(2) . . y
N18 Mo6 Cl18 87.7(2) . . y
Cl16 Mo6 Cl18 91.57(8) . . y
Cl17 Mo6 Cl18 92.66(8) . . y
C46 N16 Mo6 120.3(5) . . n
N16 C46 C47 113.0(7) . . n
C48 C47 C46 111.0(8) . . n
C49 N17 Mo6 119.7(5) . . n
N17 C49 C50 113.8(7) . . n
C49 C50 C51 109.6(8) . . n
C52 N18 Mo6 124.6(5) . . n
N18 C52 C53 116.1(7) . . n
C52 C53 C54 115.6(8) . . n
C55 O1 C58 106.4(8) . . n
O1 C55 C56 106.9(8) . . n
C57 C56 C55 101.9(9) . . n
C56 C57 C58 103.1(10) . . n
O1 C58 C57 109.3(9) . . n
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 N3 2.203(6) . y
Mo1 N2X 2.225(6) . n
Mo1 N2 2.225(6) . y
Mo1 N1 2.232(6) . y
Mo1 Cl1 2.401(2) . y
Mo1 Cl3 2.427(2) . y
Mo1 Cl2 2.439(2) . y
N1 C1 1.466(9) . n
C1 C2 1.498(10) . n
C2 C3 1.513(11) . n
N2 C4 1.47(2) . n
C4 C5 1.42(3) . n
C5 C6 1.23(3) . n
N2X C4X 1.509(11) . n
C4X C5X 1.498(14) . n
C5X C6X 1.36(2) . n
N3 C7 1.486(9) . n
C7 C8 1.513(11) . n
C8 C9 1.505(12) . n
Mo2 N4 2.201(5) . y
Mo2 N5 2.220(5) . y
Mo2 N6X 2.223(6) . n
Mo2 N6 2.223(6) . y
Mo2 Cl6 2.426(2) . y
Mo2 Cl5 2.426(2) . y
Mo2 Cl4 2.431(2) . y
N4 C10 1.473(9) . n
C10 C11 1.508(10) . n
C11 C12 1.507(12) . n
N5 C13 1.484(9) . n
C13 C14 1.507(10) . n
C14 C15 1.517(11) . n
N6 C16 1.40(2) . n
C16 C17 1.51(2) . n
C17 C18 1.50(2) . n
N6X C16X 1.51(2) . n
C16X C17X 1.51(2) . n
C17X C18X 1.46(2) . n
Mo3 N8 2.198(6) . y
Mo3 N9 2.211(6) . y
Mo3 N7 2.215(6) . y
Mo3 Cl8 2.420(2) . y
Mo3 Cl7 2.420(2) . y
Mo3 Cl9 2.429(2) . y
N7 C19 1.481(9) . n
C19 C20 1.494(10) . n
C20 C21 1.519(12) . n
N8 C22 1.529(12) . n
C22 C23 1.500(13) . n
C23 C24 1.53(2) . n
N9 C25 1.453(10) . n
C25 C26 1.465(11) . n
C26 C27 1.487(13) . n
Mo4 N12 2.207(6) . y
Mo4 N10 2.211(6) . y
Mo4 N11X 2.223(6) . n
Mo4 N11 2.223(6) . y
Mo4 Cl10 2.416(2) . y
Mo4 Cl11 2.427(2) . y
Mo4 Cl12 2.438(2) . y
N10 C28 1.468(10) . n
C28 C29 1.525(11) . n
C29 C30 1.513(11) . n
N11 C31 1.479(9) . n
C31 C32 1.516(11) . n
C32 C33 1.53(2) . n
N11X C31X 1.479(9) . n
C31X C32X 1.516(11) . n
C32X C33X 1.50(2) . n
N12 C34 1.475(10) . n
C34 C35 1.518(11) . n
C35 C36 1.503(13) . n
Mo5 N13 2.203(6) . y
Mo5 N14X 2.222(6) . n
Mo5 N14 2.222(6) . y
Mo5 N15X 2.223(7) . n
Mo5 N15 2.223(7) . y
Mo5 Cl13 2.400(2) . y
Mo5 Cl15 2.425(2) . y
Mo5 Cl14 2.434(2) . y
N13 C37 1.480(10) . n
C37 C38 1.501(14) . n
C38 C39 1.390(15) . n
N14 C40 1.521(13) . n
C40 C41 1.64(2) . n
C41 C42 1.33(2) . n
N14X C40X 1.53(2) . n
C40X C41X 1.72(2) . n
C41X C42X 1.35(2) . n
N15 C43 1.46(2) . n
C43 C44 1.49(2) . n
C44 C45 1.53(2) . n
N15X C43X 1.499(14) . n
C43X C44X 1.56(2) . n
C44X C45X 1.52(2) . n
Mo6 N17 2.204(6) . y
Mo6 N16 2.205(6) . y
Mo6 N18 2.208(6) . y
Mo6 Cl16 2.410(2) . y
Mo6 Cl17 2.424(2) . y
Mo6 Cl18 2.434(2) . y
N16 C46 1.463(10) . n
C46 C47 1.529(11) . n
C47 C48 1.513(13) . n
N17 C49 1.486(10) . n
C49 C50 1.531(11) . n
C50 C51 1.563(13) . n
N18 C52 1.450(10) . n
C52 C53 1.477(11) . n
C53 C54 1.495(12) . n
O1 C55 1.449(12) . n
O1 C58 1.458(12) . n
C55 C56 1.58(2) . n
C56 C57 1.480(15) . n
C57 C58 1.519(15) . n
