#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:15:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178695 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/06/4080610.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_4080610
loop_
_publ_author_name
'Turbervill, Robert S. P.'
'Jupp, Andrew R.'
'McCullough, Phillip S. B.'
'Ergöçmen, Doruk'
'Goicoechea, Jose M.'
_publ_contact_author
;
 Dr. J. M. Goicoechea           
 Chemistry Research Laboratory
 University of Oxford
 Mansfield Road
 Oxford
 OX1 3TA
 UK
;
_publ_section_title
;
 Synthesis and Characterization of Free and Coordinated
 1,2,3-Tripnictolide Anions
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2234
_journal_paper_doi               10.1021/om4001296
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C12 H24 K O6, C11 H6 As3 Mo O3'
_chemical_formula_sum            'C23 H30 As3 K Mo O9'
_chemical_formula_weight         810.27
_chemical_name_systematic
; 
 [K(18-crown-6)][Mo(As3C2HPh)(CO)3]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.171(3)
_cell_angle_beta                 102.873(3)
_cell_angle_gamma                102.459(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5753(3)
_cell_length_b                   10.9107(4)
_cell_length_c                   16.9299(4)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.2290
_cell_measurement_theta_min      4.2165
_cell_volume                     1482.75(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16074
_diffrn_reflns_theta_full        76.41
_diffrn_reflns_theta_max         76.41
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    8.996
_exptl_absorpt_correction_T_max  0.8406
_exptl_absorpt_correction_T_min  0.2032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0351P)²+2.2033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                5799
_reflns_number_total             6139
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om4001296_si_002.cif
_cod_data_source_block           12
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1482.75(8)
_cod_database_code               4080610
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.40772(3) 0.92891(2) 0.229478(14) 0.02677(8) Uani 1 1 d . . .
As1 As 0.5211(3) 0.8470(2) 0.37191(16) 0.0409(3) Uani 0.6776(17) 1 d P A 1
As2 As 0.69487(16) 0.84753(10) 0.28229(8) 0.0380(2) Uani 0.6776(17) 1 d P A 1
As3 As 0.72361(6) 1.06021(5) 0.26425(3) 0.02994(17) Uani 0.6776(17) 1 d P A 1
C1 C 0.5852(4) 1.1065(3) 0.33306(19) 0.0304(6) Uani 0.6776(17) 1 d PD A 1
C2 C 0.5057(9) 1.0157(6) 0.3708(4) 0.0448(4) Uani 0.6776(17) 1 d PD A 1
H2 H 0.4332 1.0426 0.4003 0.054 Uiso 0.6776(17) 1 calc PR A 1
As1A As 0.7108(4) 0.8958(3) 0.2774(2) 0.0520(6) Uani 0.3224(17) 1 d P A 2
As2A As 0.5249(8) 0.8190(5) 0.3573(4) 0.0651(15) Uani 0.3224(17) 1 d P A 2
As3A As 0.45190(19) 1.00791(15) 0.39175(8) 0.0448(4) Uani 0.3224(17) 1 d P A 2
C1A C 0.5852(4) 1.1065(3) 0.33306(19) 0.0304(6) Uani 0.3224(17) 1 d PD A 2
C2A C 0.6771(13) 1.0575(11) 0.2835(7) 0.02994(17) Uani 0.3224(17) 1 d PD A 2
H2A H 0.7252 1.1115 0.2508 0.036 Uiso 0.3224(17) 1 calc PR A 2
C3 C 0.5794(4) 1.2427(3) 0.3464(2) 0.0355(7) Uani 1 1 d . . .
C4 C 0.5485(6) 1.3078(4) 0.2825(3) 0.0508(10) Uani 1 1 d . A .
H4 H 0.5246 1.2642 0.2273 0.061 Uiso 1 1 calc R . .
C5 C 0.5518(7) 1.4384(4) 0.2980(4) 0.0698(14) Uani 1 1 d . . .
H5 H 0.5303 1.4829 0.2536 0.084 Uiso 1 1 calc R A .
C6 C 0.5866(6) 1.5006(4) 0.3778(4) 0.0678(15) Uani 1 1 d . A .
H6 H 0.5906 1.5890 0.3887 0.081 Uiso 1 1 calc R . .
C7 C 0.6152(5) 1.4372(5) 0.4415(3) 0.0646(15) Uani 1 1 d . . .
H7 H 0.6379 1.4814 0.4965 0.077 Uiso 1 1 calc R A .
C8 C 0.6115(4) 1.3084(4) 0.4271(3) 0.0488(10) Uani 1 1 d . . .
H8 H 0.6308 1.2647 0.4721 0.059 Uiso 1 1 calc R . .
C9 C 0.1949(4) 0.9701(4) 0.2238(2) 0.0429(8) Uani 1 1 d . A .
O1 O 0.0705(4) 0.9972(4) 0.2188(2) 0.0699(10) Uani 1 1 d . . .
C10 C 0.3929(4) 0.9914(3) 0.1248(2) 0.0349(7) Uani 1 1 d . A .
O2 O 0.3817(4) 1.0302(3) 0.06420(17) 0.0528(7) Uani 1 1 d . . .
C11 C 0.3006(5) 0.7550(3) 0.1702(2) 0.0409(8) Uani 1 1 d . A .
O3 O 0.2418(4) 0.6493(3) 0.13717(18) 0.0584(8) Uani 1 1 d . . .
K1 K 0.0000 0.5000 0.0000 0.0387(2) Uani 1 2 d S . .
O101 O 0.0154(3) 0.7500(2) -0.02090(18) 0.0484(6) Uani 1 1 d . . .
O102 O -0.2439(3) 0.6194(3) 0.03559(17) 0.0476(6) Uani 1 1 d . . .
O103 O -0.2092(4) 0.3863(3) 0.09123(17) 0.0507(7) Uani 1 1 d . . .
C101 C -0.1292(6) 0.7934(4) -0.0226(4) 0.0647(13) Uani 1 1 d . A .
H10A H -0.2131 0.7549 -0.0753 0.078 Uiso 1 1 calc R . .
H10B H -0.1031 0.8874 -0.0178 0.078 Uiso 1 1 calc R . .
C102 C -0.1939(6) 0.7554(4) 0.0478(3) 0.0649(13) Uani 1 1 d . A .
H10C H -0.1070 0.7889 0.1001 0.078 Uiso 1 1 calc R . .
H10D H -0.2893 0.7914 0.0512 0.078 Uiso 1 1 calc R . .
C103 C -0.3051(7) 0.5751(6) 0.1012(3) 0.0674(14) Uani 1 1 d . A .
H10E H -0.4017 0.6083 0.1063 0.081 Uiso 1 1 calc R . .
H10F H -0.2185 0.6058 0.1538 0.081 Uiso 1 1 calc R . .
C104 C -0.3540(6) 0.4328(5) 0.0834(3) 0.0638(13) Uani 1 1 d . A .
H10G H -0.4161 0.4006 0.1225 0.077 Uiso 1 1 calc R . .
H10H H -0.4265 0.4021 0.0268 0.077 Uiso 1 1 calc R . .
C105 C -0.2508(6) 0.2514(4) 0.0722(3) 0.0560(11) Uani 1 1 d . . .
H10I H -0.3211 0.2220 0.0151 0.067 Uiso 1 1 calc R . .
H10J H -0.3142 0.2158 0.1100 0.067 Uiso 1 1 calc R . .
C106 C 0.0968(6) 0.7948(4) -0.0809(3) 0.0550(11) Uani 1 1 d . . .
H10K H 0.1249 0.8892 -0.0718 0.066 Uiso 1 1 calc R . .
H10L H 0.0233 0.7617 -0.1370 0.066 Uiso 1 1 calc R . .
K2 K 1.0000 0.5000 0.5000 0.03155(19) Uani 1 2 d S . .
O201 O 1.0234(3) 0.2788(2) 0.55854(17) 0.0424(6) Uani 1 1 d . . .
O202 O 1.0504(3) 0.2965(2) 0.39960(16) 0.0429(6) Uani 1 1 d . . .
O203 O 1.0952(3) 0.5373(3) 0.35590(15) 0.0435(6) Uani 1 1 d . . .
C201 C 1.0079(5) 0.1685(3) 0.5003(3) 0.0531(11) Uani 1 1 d . . .
H20A H 0.8906 0.1331 0.4697 0.064 Uiso 1 1 calc R . .
H20B H 1.0458 0.1026 0.5292 0.064 Uiso 1 1 calc R . .
C202 C 1.1091(5) 0.2032(4) 0.4420(3) 0.0553(12) Uani 1 1 d . . .
H20C H 1.2266 0.2382 0.4726 0.066 Uiso 1 1 calc R . .
H20D H 1.1009 0.1263 0.4019 0.066 Uiso 1 1 calc R . .
C203 C 1.1335(5) 0.3270(4) 0.3391(3) 0.0536(11) Uani 1 1 d . . .
H20E H 1.1184 0.2494 0.2982 0.064 Uiso 1 1 calc R . .
H20F H 1.2533 0.3619 0.3648 0.064 Uiso 1 1 calc R . .
C204 C 1.0646(5) 0.4237(5) 0.2976(2) 0.0554(11) Uani 1 1 d . . .
H20G H 1.1168 0.4424 0.2524 0.066 Uiso 1 1 calc R . .
H20H H 0.9441 0.3897 0.2736 0.066 Uiso 1 1 calc R . .
C205 C 1.0344(5) 0.6340(5) 0.3190(3) 0.0540(11) Uani 1 1 d . . .
H20I H 0.9138 0.6029 0.2941 0.065 Uiso 1 1 calc R . .
H20J H 1.0887 0.6549 0.2748 0.065 Uiso 1 1 calc R . .
C206 C 0.9313(5) 0.2503(4) 0.6175(3) 0.0521(10) Uani 1 1 d . . .
H20K H 0.9633 0.1800 0.6436 0.063 Uiso 1 1 calc R . .
H20L H 0.8116 0.2225 0.5898 0.063 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
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
C11 Mo1 C9 91.98(16) . .
C11 Mo1 C10 90.60(15) . .
C9 Mo1 C10 84.42(16) . .
C11 Mo1 C2A 137.7(3) . .
C9 Mo1 C2A 130.2(3) . .
C10 Mo1 C2A 91.1(3) . .
C11 Mo1 C2 132.07(19) . .
C9 Mo1 C2 92.2(2) . .
C10 Mo1 C2 137.33(18) . .
C2A Mo1 C2 59.4(3) . .
C11 Mo1 C1 161.36(14) . .
C9 Mo1 C1 99.63(13) . .
C10 Mo1 C1 104.93(13) . .
C2A Mo1 C1 34.3(2) . .
C2 Mo1 C1 33.73(16) . .
C11 Mo1 As1A 96.96(13) . .
C9 Mo1 As1A 165.55(13) . .
C10 Mo1 As1A 106.73(12) . .
C2A Mo1 As1A 42.6(3) . .
C2 Mo1 As1A 73.4(2) . .
C1 Mo1 As1A 69.01(10) . .
C11 Mo1 As3 130.07(12) . .
C9 Mo1 As3 136.21(11) . .
C10 Mo1 As3 83.64(10) . .
C2A Mo1 As3 10.5(2) . .
C2 Mo1 As3 69.73(17) . .
C1 Mo1 As3 44.38(7) . .
As1A Mo1 As3 39.85(6) . .
C11 Mo1 As3A 124.94(11) . .
C9 Mo1 As3A 82.19(12) . .
C10 Mo1 As3A 142.22(10) . .
C2A Mo1 As3A 71.7(2) . .
C2 Mo1 As3A 12.36(16) . .
C1 Mo1 As3A 43.80(8) . .
As1A Mo1 As3A 83.39(8) . .
As3 Mo1 As3A 82.04(3) . .
C11 Mo1 As2A 85.83(16) . .
C9 Mo1 As2A 116.76(18) . .
C10 Mo1 As2A 158.60(16) . .
C2A Mo1 As2A 77.7(3) . .
C2 Mo1 As2A 50.3(2) . .
C1 Mo1 As2A 75.95(15) . .
As1A Mo1 As2A 53.02(15) . .
As3 Mo1 As2A 82.60(14) . .
As3A Mo1 As2A 51.00(11) . .
C11 Mo1 As1 92.43(12) . .
C9 Mo1 As1 112.01(13) . .
C10 Mo1 As1 163.15(11) . .
C2A Mo1 As1 75.6(3) . .
C2 Mo1 As1 42.58(18) . .
C1 Mo1 As1 69.75(9) . .
As1A Mo1 As1 56.44(8) . .
As3 Mo1 As1 81.74(5) . .
As3A Mo1 As1 42.99(6) . .
As2A Mo1 As1 8.01(14) . .
C11 Mo1 As2 87.98(12) . .
C9 Mo1 As2 162.37(12) . .
C10 Mo1 As2 113.21(10) . .
C2A Mo1 As2 53.0(3) . .
C2 Mo1 As2 74.96(19) . .
C1 Mo1 As2 76.55(8) . .
As1A Mo1 As2 10.94(5) . .
As3 Mo1 As2 50.75(3) . .
As3A Mo1 As2 83.40(4) . .
As2A Mo1 As2 45.65(13) . .
As1 Mo1 As2 50.40(5) . .
C2 As1 As2 95.7(2) . .
C2 As1 Mo1 58.0(2) . .
As2 As1 Mo1 66.34(7) . .
As3 As2 As1 97.53(7) . .
As3 As2 Mo1 61.92(3) . .
As1 As2 Mo1 63.26(8) . .
C1 As3 As2 97.94(10) . .
C1 As3 Mo1 60.76(9) . .
As2 As3 Mo1 67.33(3) . .
C2 C1 C3 123.5(4) . .
C2 C1 As3 119.6(4) . .
C3 C1 As3 116.8(2) . .
C2 C1 Mo1 70.6(3) . .
C3 C1 Mo1 129.7(2) . .
As3 C1 Mo1 74.86(10) . .
C1 C2 As1 129.0(5) . .
C1 C2 Mo1 75.7(3) . .
As1 C2 Mo1 79.4(3) . .
C1 C2 H2 115.5 . .
As1 C2 H2 115.5 . .
Mo1 C2 H2 120.0 . .
C2A As1A As2A 96.3(4) . .
C2A As1A Mo1 59.4(4) . .
As2A As1A Mo1 64.48(18) . .
As3A As2A As1A 97.9(2) . .
As3A As2A Mo1 64.12(16) . .
As1A As2A Mo1 62.50(17) . .
As2A As3A Mo1 64.89(17) . .
As1A C2A Mo1 78.0(4) . .
As1A C2A H2A 117.7 . .
Mo1 C2A H2A 119.2 . .
C4 C3 C8 118.6(4) . .
C4 C3 C1 122.5(3) . .
C8 C3 C1 118.9(4) . .
C3 C4 C5 120.7(4) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 119.4(5) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C7 C6 C5 120.6(4) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C8 120.6(4) . .
C6 C7 K2 103.7(3) . 1_565
C8 C7 K2 89.0(2) . 1_565
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
K2 C7 H7 77.2 1_565 .
C7 C8 C3 120.1(5) . .
C7 C8 K2 66.9(2) . 1_565
C3 C8 K2 113.7(2) . 1_565
C7 C8 H8 119.9 . .
C3 C8 H8 119.9 . .
K2 C8 H8 89.5 1_565 .
O1 C9 Mo1 177.7(4) . .
O2 C10 Mo1 178.1(3) . .
O3 C11 Mo1 177.0(3) . .
C11 O3 K1 141.9(3) . .
O101 K1 O101 180.00(12) . 2_565
O101 K1 O3 74.99(8) . .
O101 K1 O3 105.01(8) 2_565 .
O101 K1 O3 105.01(8) . 2_565
O101 K1 O3 74.99(8) 2_565 2_565
O3 K1 O3 180.00(11) . 2_565
O101 K1 O103 60.45(9) . 2_565
O101 K1 O103 119.55(9) 2_565 2_565
O3 K1 O103 84.82(9) . 2_565
O3 K1 O103 95.18(9) 2_565 2_565
O101 K1 O103 119.55(9) . .
O101 K1 O103 60.45(9) 2_565 .
O3 K1 O103 95.18(9) . .
O3 K1 O103 84.82(9) 2_565 .
O103 K1 O103 180.0 2_565 .
O101 K1 O102 120.10(9) . 2_565
O101 K1 O102 59.90(9) 2_565 2_565
O3 K1 O102 87.38(9) . 2_565
O3 K1 O102 92.62(9) 2_565 2_565
O103 K1 O102 61.27(9) 2_565 2_565
O103 K1 O102 118.73(9) . 2_565
O101 K1 O102 59.90(9) . .
O101 K1 O102 120.10(9) 2_565 .
O3 K1 O102 92.62(9) . .
O3 K1 O102 87.38(9) 2_565 .
O103 K1 O102 118.73(9) 2_565 .
O103 K1 O102 61.27(9) . .
O102 K1 O102 180.00(11) 2_565 .
C101 O101 C106 112.0(4) . .
C101 O101 K1 117.1(2) . .
C106 O101 K1 117.2(2) . .
C103 O102 C102 112.5(4) . .
C103 O102 K1 112.0(2) . .
C102 O102 K1 113.4(2) . .
C105 O103 C104 110.9(4) . .
C105 O103 K1 112.7(2) . .
C104 O103 K1 112.2(2) . .
O101 C101 C102 108.1(4) . .
O101 C101 H10A 110.1 . .
C102 C101 H10A 110.1 . .
O101 C101 H10B 110.1 . .
C102 C101 H10B 110.1 . .
H10A C101 H10B 108.4 . .
O102 C102 C101 108.9(4) . .
O102 C102 H10C 109.9 . .
C101 C102 H10C 109.9 . .
O102 C102 H10D 109.9 . .
C101 C102 H10D 109.9 . .
H10C C102 H10D 108.3 . .
O102 C103 C104 108.8(4) . .
O102 C103 H10E 109.9 . .
C104 C103 H10E 109.9 . .
O102 C103 H10F 109.9 . .
C104 C103 H10F 109.9 . .
H10E C103 H10F 108.3 . .
O103 C104 C103 109.2(4) . .
O103 C104 H10G 109.8 . .
C103 C104 H10G 109.8 . .
O103 C104 H10H 109.8 . .
C103 C104 H10H 109.8 . .
H10G C104 H10H 108.3 . .
O103 C105 C106 109.8(4) . 2_565
O103 C105 H10I 109.7 . .
C106 C105 H10I 109.7 2_565 .
O103 C105 H10J 109.7 . .
C106 C105 H10J 109.7 2_565 .
H10I C105 H10J 108.2 . .
O101 C106 C105 108.1(3) . 2_565
O101 C106 H10K 110.1 . .
C105 C106 H10K 110.1 2_565 .
O101 C106 H10L 110.1 . .
C105 C106 H10L 110.1 2_565 .
H10K C106 H10L 108.4 . .
O201 K2 O201 180.000(1) . 2_766
O201 K2 O203 118.73(8) . .
O201 K2 O203 61.27(8) 2_766 .
O201 K2 O203 61.27(8) . 2_766
O201 K2 O203 118.73(8) 2_766 2_766
O203 K2 O203 180.000(1) . 2_766
O201 K2 O202 60.14(8) . .
O201 K2 O202 119.86(8) 2_766 .
O203 K2 O202 59.94(8) . .
O203 K2 O202 120.06(8) 2_766 .
O201 K2 O202 119.86(8) . 2_766
O201 K2 O202 60.14(8) 2_766 2_766
O203 K2 O202 120.06(8) . 2_766
O203 K2 O202 59.94(8) 2_766 2_766
O202 K2 O202 180.00(10) . 2_766
O201 K2 C7 82.52(13) . 2_776
O201 K2 C7 97.48(13) 2_766 2_776
O203 K2 C7 77.25(13) . 2_776
O203 K2 C7 102.75(13) 2_766 2_776
O202 K2 C7 81.34(9) . 2_776
O202 K2 C7 98.66(9) 2_766 2_776
O201 K2 C7 97.48(13) . 1_545
O201 K2 C7 82.52(13) 2_766 1_545
O203 K2 C7 102.75(13) . 1_545
O203 K2 C7 77.25(13) 2_766 1_545
O202 K2 C7 98.66(9) . 1_545
O202 K2 C7 81.34(9) 2_766 1_545
C7 K2 C7 180.0 2_776 1_545
O201 K2 C8 103.56(10) . 2_776
O201 K2 C8 76.44(10) 2_766 2_776
O203 K2 C8 77.42(9) . 2_776
O203 K2 C8 102.58(9) 2_766 2_776
O202 K2 C8 102.01(8) . 2_776
O202 K2 C8 77.99(8) 2_766 2_776
C7 K2 C8 24.15(11) 2_776 2_776
C7 K2 C8 155.85(11) 1_545 2_776
O201 K2 C8 76.44(10) . 1_545
O201 K2 C8 103.56(10) 2_766 1_545
O203 K2 C8 102.58(9) . 1_545
O203 K2 C8 77.42(9) 2_766 1_545
O202 K2 C8 77.99(8) . 1_545
O202 K2 C8 102.01(8) 2_766 1_545
C7 K2 C8 155.85(11) 2_776 1_545
C7 K2 C8 24.15(11) 1_545 1_545
C8 K2 C8 180.0 2_776 1_545
C201 O201 C206 111.7(3) . .
C201 O201 K2 117.6(2) . .
C206 O201 K2 114.9(2) . .
C203 O202 C202 112.0(3) . .
C203 O202 K2 116.9(2) . .
C202 O202 K2 115.1(2) . .
C204 O203 C205 111.8(3) . .
C204 O203 K2 114.4(2) . .
C205 O203 K2 113.3(2) . .
O201 C201 C202 109.4(3) . .
O201 C201 H20A 109.8 . .
C202 C201 H20A 109.8 . .
O201 C201 H20B 109.8 . .
C202 C201 H20B 109.8 . .
H20A C201 H20B 108.2 . .
O202 C202 C201 109.1(3) . .
O202 C202 H20C 109.9 . .
C201 C202 H20C 109.9 . .
O202 C202 H20D 109.9 . .
C201 C202 H20D 109.9 . .
H20C C202 H20D 108.3 . .
O202 C203 C204 108.6(3) . .
O202 C203 H20E 110.0 . .
C204 C203 H20E 110.0 . .
O202 C203 H20F 110.0 . .
C204 C203 H20F 110.0 . .
H20E C203 H20F 108.4 . .
O203 C204 C203 109.6(3) . .
O203 C204 H20G 109.8 . .
C203 C204 H20G 109.8 . .
O203 C204 H20H 109.8 . .
C203 C204 H20H 109.8 . .
H20G C204 H20H 108.2 . .
O203 C205 C206 109.5(3) . 2_766
O203 C205 H20I 109.8 . .
C206 C205 H20I 109.8 2_766 .
O203 C205 H20J 109.8 . .
C206 C205 H20J 109.8 2_766 .
H20I C205 H20J 108.2 . .
O201 C206 C205 109.0(3) . 2_766
O201 C206 H20K 109.9 . .
C205 C206 H20K 109.9 2_766 .
O201 C206 H20L 109.9 . .
C205 C206 H20L 109.9 2_766 .
H20K C206 H20L 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C11 1.953(4) .
Mo1 C9 1.957(4) .
Mo1 C10 1.965(3) .
Mo1 C2A 2.341(12) .
Mo1 C2 2.351(6) .
Mo1 C1 2.416(3) .
Mo1 As1A 2.661(3) .
Mo1 As3 2.6723(6) .
Mo1 As3A 2.6903(14) .
Mo1 As2A 2.708(7) .
Mo1 As1 2.725(3) .
Mo1 As2 2.7949(12) .
As1 C2 1.876(8) .
As1 As2 2.351(2) .
As2 As3 2.3457(11) .
As3 C1 1.936(3) .
C1 C2 1.384(6) .
C1 C3 1.488(5) .
C2 H2 0.9500 .
As1A C2A 1.842(12) .
As1A As2A 2.397(7) .
As2A As3A 2.324(6) .
C2A H2A 0.9500 .
C3 C4 1.375(6) .
C3 C8 1.400(5) .
C4 C5 1.410(6) .
C4 H4 0.9500 .
C5 C6 1.371(8) .
C5 H5 0.9500 .
C6 C7 1.358(8) .
C6 H6 0.9500 .
C7 C8 1.388(6) .
C7 K2 3.121(4) 1_565
C7 H7 0.9500 .
C8 K2 3.393(4) 1_565
C8 H8 0.9500 .
C9 O1 1.155(5) .
C10 O2 1.150(4) .
C11 O3 1.165(4) .
O3 K1 2.793(3) .
K1 O101 2.772(3) .
K1 O101 2.772(3) 2_565
K1 O3 2.793(3) 2_565
K1 O103 2.810(3) 2_565
K1 O103 2.810(3) .
K1 O102 2.825(3) 2_565
K1 O102 2.825(3) .
O101 C101 1.416(5) .
O101 C106 1.432(5) .
O102 C103 1.423(6) .
O102 C102 1.427(5) .
O103 C105 1.415(5) .
O103 C104 1.425(5) .
C101 C102 1.491(8) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.491(8) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 H10G 0.9900 .
C104 H10H 0.9900 .
C105 C106 1.496(7) 2_565
C105 H10I 0.9900 .
C105 H10J 0.9900 .
C106 C105 1.496(7) 2_565
C106 H10K 0.9900 .
C106 H10L 0.9900 .
K2 O201 2.751(2) .
K2 O201 2.751(2) 2_766
K2 O203 2.789(2) .
K2 O203 2.789(2) 2_766
K2 O202 2.794(2) .
K2 O202 2.794(2) 2_766
K2 C7 3.121(4) 2_776
K2 C7 3.121(4) 1_545
K2 C8 3.393(4) 2_776
K2 C8 3.393(4) 1_545
O201 C201 1.418(5) .
O201 C206 1.428(5) .
O202 C203 1.406(5) .
O202 C202 1.432(5) .
O203 C204 1.421(5) .
O203 C205 1.426(5) .
C201 C202 1.485(7) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
C203 C204 1.491(7) .
C203 H20E 0.9900 .
C203 H20F 0.9900 .
C204 H20G 0.9900 .
C204 H20H 0.9900 .
C205 C206 1.482(7) 2_766
C205 H20I 0.9900 .
C205 H20J 0.9900 .
C206 C205 1.482(7) 2_766
C206 H20K 0.9900 .
C206 H20L 0.9900 .
