#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/76/4337663.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_4337663
loop_
_publ_author_name
'Yang, Donghui'
'Liang, Yanfen'
'Ma, Pengtao'
'Li, Suzhi'
'Wang, Jingping'
'Niu, Jingyang'
_publ_section_title
;
 Ligand-directed conformation of inorganic-organic molecular capsule and
 cage.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3048
_journal_page_last               3053
_journal_paper_doi               10.1021/ic402882a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C36 H139 As4 Mo24 N18 O132.5'
_chemical_formula_weight         5546.84
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.551(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.02(2)
_cell_length_b                   23.925(16)
_cell_length_c                   26.979(16)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     17835(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46926
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.468
_exptl_absorpt_correction_T_max  0.5248
_exptl_absorpt_correction_T_min  0.4311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10700
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1172
_refine_ls_number_reflns         15630
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0431P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                9304
_reflns_number_total             15630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402882a_si_001.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        17837(21)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C36 H139 As4 Mo24 N18 O132.50'
_cod_database_code               4337663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Mo1 Mo 0.13558(3) 0.14689(3) 0.56767(3) 0.0317(2) Uani 1 1 d .
Mo2 Mo 0.07320(3) 0.05396(3) 0.61854(3) 0.0280(2) Uani 1 1 d .
Mo3 Mo -0.05497(3) 0.06039(3) 0.59557(3) 0.0304(2) Uani 1 1 d .
Mo4 Mo -0.10979(3) 0.15531(3) 0.52047(3) 0.0326(2) Uani 1 1 d .
Mo5 Mo -0.04146(3) 0.25104(4) 0.46144(3) 0.0366(2) Uani 1 1 d .
Mo6 Mo 0.07584(3) 0.24995(4) 0.48645(3) 0.0364(2) Uani 1 1 d .
Mo7 Mo 0.27319(3) 0.39726(4) 0.75525(3) 0.0385(2) Uani 1 1 d .
Mo8 Mo 0.26117(3) 0.39341(4) 0.87317(3) 0.0387(2) Uani 1 1 d .
Mo9 Mo 0.19566(3) 0.49947(4) 0.92344(3) 0.0399(2) Uani 1 1 d .
Mo10 Mo 0.13811(3) 0.59305(4) 0.84926(3) 0.0408(2) Uani 1 1 d .
Mo11 Mo 0.14482(4) 0.59317(4) 0.72004(4) 0.0531(3) Uani 1 1 d .
Mo12 Mo 0.21459(4) 0.50359(4) 0.67648(4) 0.0501(3) Uani 1 1 d .
As1 As 0.01352(3) 0.17938(4) 0.57217(3) 0.0262(2) Uani 1 1 d .
As2 As 0.17485(3) 0.47147(4) 0.79137(3) 0.0318(2) Uani 1 1 d .
C1 C 0.1216(3) 0.1950(4) 0.7306(3) 0.034(2) Uani 1 1 d .
C2 C 0.1027(3) 0.1738(4) 0.7698(3) 0.035(2) Uani 1 1 d .
H2A H 0.0836 0.1419 0.7653 0.042 Uiso 1 1 calc R
C3 C 0.1117(3) 0.1994(4) 0.8163(3) 0.036(2) Uani 1 1 d .
C4 C 0.1409(4) 0.2455(4) 0.8233(3) 0.041(3) Uani 1 1 d .
H4A H 0.1474 0.2623 0.8548 0.049 Uiso 1 1 calc R
C5 C 0.1606(3) 0.2669(4) 0.7841(3) 0.033(2) Uani 1 1 d .
C6 C 0.1509(3) 0.2424(4) 0.7369(3) 0.034(2) Uani 1 1 d .
H6A H 0.1638 0.2572 0.7101 0.041 Uiso 1 1 calc R
C7 C 0.1122(3) 0.1644(4) 0.6806(3) 0.034(2) Uani 1 1 d .
C8 C 0.0922(4) 0.1734(4) 0.8593(3) 0.037(2) Uani 1 1 d .
C9 C 0.1922(3) 0.3187(4) 0.7929(4) 0.037(2) Uani 1 1 d .
C10 C 0.0127(4) 0.3877(4) 0.5782(3) 0.034(2) Uani 1 1 d .
C11 C -0.0307(3) 0.4115(4) 0.5831(3) 0.035(2) Uani 1 1 d .
H11A H -0.0591 0.3964 0.5654 0.041 Uiso 1 1 calc R
C12 C -0.0336(3) 0.4565(4) 0.6130(3) 0.033(2) Uani 1 1 d .
C13 C 0.0084(4) 0.4792(4) 0.6387(3) 0.039(3) Uani 1 1 d .
H13A H 0.0070 0.5102 0.6592 0.046 Uiso 1 1 calc R
C14 C 0.0530(3) 0.4561(4) 0.6342(3) 0.032(2) Uani 1 1 d .
C15 C 0.0547(3) 0.4110(4) 0.6036(3) 0.033(2) Uani 1 1 d .
H15A H 0.0845 0.3958 0.5999 0.039 Uiso 1 1 calc R
C16 C 0.0145(4) 0.3371(4) 0.5461(3) 0.032(2) Uani 1 1 d .
C17 C -0.0808(4) 0.4831(4) 0.6191(4) 0.041(3) Uani 1 1 d .
C18 C 0.0987(4) 0.4829(4) 0.6632(3) 0.040(3) Uani 1 1 d .
O1 O 0.1954(2) 0.1625(3) 0.5849(2) 0.0508(19) Uani 1 1 d .
O2 O 0.1338(3) 0.1166(3) 0.5104(2) 0.0490(19) Uani 1 1 d .
O3 O 0.1356(2) 0.0787(2) 0.6062(2) 0.0308(15) Uani 1 1 d .
O4 O 0.1290(2) 0.1855(2) 0.6447(2) 0.0334(15) Uani 1 1 d .
O5 O 0.1109(2) 0.2186(2) 0.5469(2) 0.0339(15) Uani 1 1 d .
O6 O 0.0600(2) 0.1294(2) 0.5722(2) 0.0286(14) Uani 1 1 d .
O7 O 0.0937(2) 0.0098(2) 0.6674(2) 0.0397(17) Uani 1 1 d .
O8 O 0.0606(2) 0.0094(2) 0.5692(2) 0.0397(17) Uani 1 1 d .
O9 O 0.0883(2) 0.1206(2) 0.6791(2) 0.0387(16) Uani 1 1 d .
O10 O 0.0096(2) 0.0684(2) 0.63086(19) 0.0281(14) Uani 1 1 d .
O11 O -0.0450(2) 0.0162(3) 0.5495(2) 0.0380(16) Uani 1 1 d .
O12 O -0.0783(2) 0.0177(3) 0.6373(2) 0.0489(19) Uani 1 1 d .
O13 O -0.1154(2) 0.0901(2) 0.5611(2) 0.0351(16) Uani 1 1 d .
O14 O -0.0359(2) 0.1329(2) 0.55389(19) 0.0280(14) Uani 1 1 d .
O15 O -0.1685(2) 0.1757(3) 0.5139(2) 0.053(2) Uani 1 1 d .
O16 O -0.1057(2) 0.1214(3) 0.4662(2) 0.0431(17) Uani 1 1 d .
O17 O -0.0810(2) 0.2243(2) 0.5070(2) 0.0334(15) Uani 1 1 d .
O18 O -0.0785(3) 0.3022(3) 0.4319(2) 0.057(2) Uani 1 1 d .
O19 O -0.0483(3) 0.1970(3) 0.4200(2) 0.053(2) Uani 1 1 d .
O20 O 0.0187(2) 0.2808(3) 0.4466(2) 0.0399(17) Uani 1 1 d .
O21 O -0.0254(2) 0.3185(3) 0.5246(2) 0.0431(17) Uani 1 1 d .
O22 O 0.0547(2) 0.3166(3) 0.5427(2) 0.0393(16) Uani 1 1 d .
O23 O 0.1153(2) 0.3011(3) 0.4761(2) 0.054(2) Uani 1 1 d .
O24 O 0.0859(3) 0.1986(3) 0.4463(2) 0.056(2) Uani 1 1 d .
O25 O 0.0162(2) 0.2083(2) 0.5121(2) 0.0346(16) Uani 1 1 d .
O26 O 0.0676(2) 0.1301(3) 0.8511(2) 0.0424(17) Uani 1 1 d .
O27 O 0.1040(2) 0.1961(3) 0.9015(2) 0.0433(18) Uani 1 1 d .
O28 O -0.1184(2) 0.4624(3) 0.5946(2) 0.0444(18) Uani 1 1 d .
O29 O -0.0789(2) 0.5259(3) 0.6466(2) 0.0448(18) Uani 1 1 d .
O30 O 0.3173(2) 0.4468(3) 0.7616(3) 0.055(2) Uani 1 1 d .
O31 O 0.2944(3) 0.3473(3) 0.7198(2) 0.055(2) Uani 1 1 d .
O32 O 0.2918(2) 0.3614(3) 0.8196(2) 0.0415(17) Uani 1 1 d .
O33 O 0.2268(2) 0.4312(3) 0.7054(2) 0.0382(16) Uani 1 1 d .
O34 O 0.2091(2) 0.3367(3) 0.7553(2) 0.0405(17) Uani 1 1 d .
O35 O 0.2334(2) 0.4425(2) 0.8062(2) 0.0350(15) Uani 1 1 d .
O36 O 0.2727(3) 0.3385(3) 0.9136(2) 0.056(2) Uani 1 1 d .
O37 O 0.3059(2) 0.4406(3) 0.8931(2) 0.0491(19) Uani 1 1 d .
O38 O 0.2098(2) 0.4274(3) 0.8998(2) 0.0396(17) Uani 1 1 d .
O39 O 0.1996(2) 0.3380(3) 0.8351(2) 0.0418(18) Uani 1 1 d .
O40 O 0.2518(2) 0.5282(3) 0.9301(2) 0.0515(19) Uani 1 1 d .
O41 O 0.1907(3) 0.4835(3) 0.9839(2) 0.056(2) Uani 1 1 d .
O42 O 0.1579(2) 0.5672(3) 0.9180(2) 0.0420(17) Uani 1 1 d .
O43 O 0.1797(2) 0.5180(2) 0.8433(2) 0.0389(16) Uani 1 1 d .
O44 O 0.1853(3) 0.6369(3) 0.8464(3) 0.061(2) Uani 1 1 d .
O45 O 0.0941(3) 0.6380(3) 0.8609(2) 0.056(2) Uani 1 1 d .
O46 O 0.1184(2) 0.5802(2) 0.7786(2) 0.0436(18) Uani 1 1 d .
O47 O 0.1009(4) 0.6337(3) 0.6870(3) 0.093(3) Uani 1 1 d .
O48 O 0.1866(4) 0.6404(3) 0.7432(3) 0.090(3) Uani 1 1 d .
O49 O 0.1756(3) 0.5685(3) 0.6647(2) 0.057(2) Uani 1 1 d .
O50 O 0.1876(2) 0.5203(2) 0.7465(2) 0.0378(16) Uani 1 1 d .
O51 O 0.0934(2) 0.5223(3) 0.6914(2) 0.0480(19) Uani 1 1 d .
O52 O 0.1386(2) 0.4632(3) 0.6551(2) 0.0465(18) Uani 1 1 d .
O53 O 0.2176(3) 0.4890(3) 0.6148(3) 0.076(3) Uani 1 1 d .
O54 O 0.2686(3) 0.5339(3) 0.6977(3) 0.074(2) Uani 1 1 d .
N1 N 0.3522(3) 0.4951(3) 0.9821(3) 0.044(2) Uani 1 1 d .
N2 N -0.0068(3) -0.0878(3) 0.5300(3) 0.047(2) Uani 1 1 d .
N3 N 0.1081(3) -0.1061(4) 0.6413(3) 0.052(2) Uani 1 1 d .
N4 N 0.2194(3) 0.0526(4) 0.6738(3) 0.052(2) Uani 1 1 d .
N5 N 0.1093(5) 0.2956(4) 0.6318(4) 0.102(5) Uani 1 1 d .
N6 N 0.0435(4) 0.5088(7) 0.7610(4) 0.124(6) Uani 1 1 d .
N7 N 0.1305(5) 0.3645(6) 0.8817(5) 0.133(5) Uani 1 1 d .
N8 N -0.1241(5) 0.0273(6) 0.7251(4) 0.120(5) Uani 1 1 d .
N9 N 0.2737(6) 0.1510(7) 0.5337(6) 0.192(9) Uani 1 1 d .
O1W O 0.0000 0.0658(8) 0.7500 0.074(8) Uani 0.50 2 d SP
O2W O 0.0867(7) 0.5844(6) 0.9737(6) 0.088(6) Uani 0.50 1 d P
O3W O -0.1868(6) 0.0888(6) 0.6210(6) 0.071(5) Uani 0.50 1 d PU
O4W O -0.0845(6) 0.2922(6) 0.5788(6) 0.075(5) Uani 0.50 1 d PU
O5W O -0.0067(8) -0.0903(8) 0.6394(6) 0.112(7) Uani 0.50 1 d P
O6W O -0.0037(7) 0.3750(8) 0.3799(8) 0.106(6) Uani 0.50 1 d PU
O7W O 0.2899(6) 0.5247(11) 1.0514(6) 0.137(10) Uani 0.50 1 d P
O8W O -0.0071(6) 0.1316(9) 0.7937(6) 0.100(7) Uani 0.50 1 d P
O9W O -0.2612(8) 0.1230(11) 0.5148(7) 0.155(11) Uani 0.50 1 d P
O10W O -0.2501(8) 0.1636(8) 0.6556(9) 0.135(9) Uani 0.50 1 d P
O11W O 0.1746(9) 0.6026(8) 1.0501(8) 0.125(8) Uani 0.50 1 d P
O12W O 0.1547(8) 0.3638(8) 0.6748(7) 0.110(7) Uani 0.50 1 d PU
O13W O 0.1192(11) 0.4969(13) 1.0435(11) 0.067(9) Uani 0.25 1 d PU
O14W O 0.2482(7) 0.2290(9) 0.6668(8) 0.122(7) Uani 0.50 1 d PU
O15W O 0.1959(9) 0.6531(10) 1.1371(7) 0.134(9) Uani 0.50 1 d P
O16W O 0.2859(9) 0.2265(10) 0.4574(9) 0.039(7) Uani 0.25 1 d PU
O17W O 0.0525(10) 0.3241(11) 0.7051(9) 0.050(7) Uani 0.25 1 d PU
O18W O -0.2901(11) 0.2486(12) 0.7045(11) 0.065(9) Uani 0.25 1 d PU
O19W O 0.1507(11) 0.6055(13) 0.5680(10) 0.066(9) Uani 0.25 1 d PU
O20W O -0.2270(10) 0.2362(11) 0.5678(10) 0.056(8) Uani 0.25 1 d PU
O21W O 0.0000 0.5914(10) 0.7500 0.103(9) Uani 0.50 2 d SP
O22W O 0.0202(10) 0.2293(12) 0.3439(9) 0.050(7) Uani 0.25 1 d PU
O23W O 0.3903(12) 0.3918(14) 0.7012(12) 0.077(10) Uani 0.25 1 d PU
O24W O 0.1191(13) 0.0975(14) 0.4013(11) 0.078(10) Uani 0.25 1 d PU
O25W O -0.3943(12) 0.2521(14) 0.6775(11) 0.077(10) Uani 0.25 1 d PU
O26W O 0.1654(13) 0.2539(14) 0.3929(12) 0.084(10) Uani 0.25 1 d PU
O27W O 0.0625(13) 0.3598(16) 0.8110(13) 0.091(11) Uani 0.25 1 d PU
O28W O -0.1402(16) 0.3095(14) 0.5403(15) 0.106(14) Uani 0.25 1 d P
O29W O -0.0378(14) 0.4304(15) 0.4525(13) 0.096(12) Uani 0.25 1 d PU
O30W O -0.3193(15) 0.2332(17) 0.5673(15) 0.118(14) Uani 0.25 1 d PU
O31W O -0.0042(15) 0.2250(16) 0.7708(12) 0.103(14) Uani 0.25 1 d PU
O32W O 0.0687(17) 0.1002(16) 0.3892(14) 0.104(13) Uani 0.25 1 d PU
O33W O 0.2916(12) 0.6252(13) 0.7481(11) 0.075(10) Uani 0.25 1 d PU
O34W O 0.0462(14) 0.420(2) 0.7643(14) 0.125(17) Uani 0.25 1 d P
O35W O 0.0387(16) 0.3101(19) 0.8357(16) 0.123(15) Uani 0.25 1 d PU
O36W O 0.0245(18) 0.6033(18) 0.9291(17) 0.123(15) Uani 0.25 1 d PU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
O2 Mo1 O1 102.8(3) .
O2 Mo1 O5 99.4(3) .
O1 Mo1 O5 100.2(3) .
O2 Mo1 O3 97.2(3) .
O1 Mo1 O3 97.2(3) .
O5 Mo1 O3 152.7(3) .
O2 Mo1 O6 95.0(3) .
O1 Mo1 O6 161.1(3) .
O5 Mo1 O6 83.1(2) .
O3 Mo1 O6 73.9(2) .
O2 Mo1 O4 173.7(3) .
O1 Mo1 O4 83.5(3) .
O5 Mo1 O4 79.9(2) .
O3 Mo1 O4 81.2(2) .
O6 Mo1 O4 78.7(2) .
O8 Mo2 O7 102.4(3) .
O8 Mo2 O10 99.9(3) .
O7 Mo2 O10 100.5(3) .
O8 Mo2 O3 97.7(3) .
O7 Mo2 O3 97.2(3) .
O10 Mo2 O3 151.6(2) .
O8 Mo2 O6 94.4(3) .
O7 Mo2 O6 161.9(3) .
O10 Mo2 O6 82.9(2) .
O3 Mo2 O6 73.7(2) .
O8 Mo2 O9 174.4(3) .
O7 Mo2 O9 83.2(3) .
O10 Mo2 O9 79.3(2) .
O3 Mo2 O9 80.9(2) .
O6 Mo2 O9 80.0(2) .
O11 Mo3 O12 103.7(3) .
O11 Mo3 O10 99.9(3) .
O12 Mo3 O10 99.4(3) .
O11 Mo3 O13 96.6(3) .
O12 Mo3 O13 97.8(3) .
O10 Mo3 O13 152.5(2) .
O11 Mo3 O14 91.9(3) .
O12 Mo3 O14 163.3(3) .
O10 Mo3 O14 83.4(2) .
O13 Mo3 O14 74.2(2) .
O11 Mo3 O26 171.3(3) 2_556
O12 Mo3 O26 84.6(3) 2_556
O10 Mo3 O26 81.1(2) 2_556
O13 Mo3 O26 79.5(2) 2_556
O14 Mo3 O26 79.6(2) 2_556
O15 Mo4 O16 104.5(3) .
O15 Mo4 O17 99.5(3) .
O16 Mo4 O17 99.2(3) .
O15 Mo4 O13 97.0(3) .
O16 Mo4 O13 97.3(3) .
O17 Mo4 O13 152.8(2) .
O15 Mo4 O14 161.9(3) .
O16 Mo4 O14 92.5(3) .
O17 Mo4 O14 83.6(2) .
O13 Mo4 O14 74.2(2) .
O15 Mo4 O27 83.9(3) 2_556
O16 Mo4 O27 171.4(3) 2_556
O17 Mo4 O27 80.7(2) 2_556
O13 Mo4 O27 79.8(2) 2_556
O14 Mo4 O27 79.0(2) 2_556
O19 Mo5 O18 104.1(3) .
O19 Mo5 O17 98.9(3) .
O18 Mo5 O17 99.7(3) .
O19 Mo5 O20 98.7(3) .
O18 Mo5 O20 97.0(3) .
O17 Mo5 O20 151.9(2) .
O19 Mo5 O25 92.6(3) .
O18 Mo5 O25 162.1(3) .
O17 Mo5 O25 83.6(2) .
O20 Mo5 O25 73.9(2) .
O19 Mo5 O21 173.1(3) .
O18 Mo5 O21 82.8(3) .
O17 Mo5 O21 79.8(2) .
O20 Mo5 O21 80.1(2) .
O25 Mo5 O21 80.5(2) .
O24 Mo6 O23 103.5(3) .
O24 Mo6 O5 98.3(3) .
O23 Mo6 O5 99.6(3) .
O24 Mo6 O20 97.6(3) .
O23 Mo6 O20 97.8(3) .
O5 Mo6 O20 153.0(3) .
O24 Mo6 O25 95.2(3) .
O23 Mo6 O25 160.7(3) .
O5 Mo6 O25 82.0(2) .
O20 Mo6 O25 74.9(2) .
O24 Mo6 O22 174.3(3) .
O23 Mo6 O22 81.9(3) .
O5 Mo6 O22 82.2(2) .
O20 Mo6 O22 79.9(2) .
O25 Mo6 O22 79.3(2) .
O31 Mo7 O30 103.3(4) .
O31 Mo7 O33 99.5(3) .
O30 Mo7 O33 100.1(3) .
O31 Mo7 O32 97.2(3) .
O30 Mo7 O32 97.8(3) .
O33 Mo7 O32 151.9(3) .
O31 Mo7 O35 164.2(3) .
O30 Mo7 O35 91.6(3) .
O33 Mo7 O35 82.7(2) .
O32 Mo7 O35 75.3(2) .
O31 Mo7 O34 84.5(3) .
O30 Mo7 O34 172.0(3) .
O33 Mo7 O34 80.0(2) .
O32 Mo7 O34 79.3(2) .
O35 Mo7 O34 80.5(2) .
O36 Mo8 O37 105.0(3) .
O36 Mo8 O38 99.4(3) .
O37 Mo8 O38 99.3(3) .
O36 Mo8 O32 96.4(3) .
O37 Mo8 O32 95.8(3) .
O38 Mo8 O32 154.4(2) .
O36 Mo8 O35 161.2(3) .
O37 Mo8 O35 92.6(3) .
O38 Mo8 O35 84.0(2) .
O32 Mo8 O35 74.9(2) .
O36 Mo8 O39 83.6(3) .
O37 Mo8 O39 171.0(3) .
O38 Mo8 O39 81.7(2) .
O32 Mo8 O39 80.3(2) .
O35 Mo8 O39 78.5(2) .
O40 Mo9 O41 102.1(3) .
O40 Mo9 O38 99.3(3) .
O41 Mo9 O38 99.9(3) .
O40 Mo9 O42 99.0(3) .
O41 Mo9 O42 97.5(3) .
O38 Mo9 O42 151.4(2) .
O40 Mo9 O43 93.3(3) .
O41 Mo9 O43 163.7(3) .
O38 Mo9 O43 82.6(2) .
O42 Mo9 O43 74.6(2) .
O40 Mo9 O28 174.0(3) 2_556
O41 Mo9 O28 83.9(3) 2_556
O38 Mo9 O28 79.7(3) 2_556
O42 Mo9 O28 79.8(3) 2_556
O43 Mo9 O28 80.7(2) 2_556
O44 Mo10 O45 102.2(4) .
O44 Mo10 O46 98.8(3) .
O45 Mo10 O46 100.7(3) .
O44 Mo10 O42 98.0(3) .
O45 Mo10 O42 97.2(3) .
O46 Mo10 O42 152.2(3) .
O44 Mo10 O43 94.4(3) .
O45 Mo10 O43 162.4(3) .
O46 Mo10 O43 82.1(2) .
O42 Mo10 O43 74.6(2) .
O44 Mo10 O29 174.5(3) 2_556
O45 Mo10 O29 83.3(3) 2_556
O46 Mo10 O29 81.2(2) 2_556
O42 Mo10 O29 80.0(2) 2_556
O43 Mo10 O29 80.1(2) 2_556
O48 Mo11 O47 102.2(5) .
O48 Mo11 O46 98.4(3) .
O47 Mo11 O46 100.6(3) .
O48 Mo11 O49 96.9(4) .
O47 Mo11 O49 98.4(3) .
O46 Mo11 O49 152.5(3) .
O48 Mo11 O50 96.1(4) .
O47 Mo11 O50 160.8(4) .
O46 Mo11 O50 82.2(2) .
O49 Mo11 O50 73.5(3) .
O48 Mo11 O51 174.3(4) .
O47 Mo11 O51 83.4(4) .
O46 Mo11 O51 81.2(3) .
O49 Mo11 O51 81.3(3) .
O50 Mo11 O51 78.2(2) .
O54 Mo12 O53 103.3(4) .
O54 Mo12 O49 99.4(4) .
O53 Mo12 O49 97.1(3) .
O54 Mo12 O33 99.3(3) .
O53 Mo12 O33 100.3(3) .
O49 Mo12 O33 150.7(3) .
O54 Mo12 O50 92.8(3) .
O53 Mo12 O50 162.7(3) .
O49 Mo12 O50 73.8(3) .
O33 Mo12 O50 82.9(2) .
O54 Mo12 O52 174.5(3) .
O53 Mo12 O52 82.2(3) .
O49 Mo12 O52 79.6(3) .
O33 Mo12 O52 79.6(2) .
O50 Mo12 O52 81.7(2) .
O6 As1 O25 96.9(3) .
O6 As1 O14 96.7(3) .
O25 As1 O14 98.0(3) .
O50 As2 O35 97.4(3) .
O50 As2 O43 97.4(3) .
O35 As2 O43 96.9(3) .
C2 C1 C6 120.4(8) .
C2 C1 C7 118.7(9) .
C6 C1 C7 120.8(8) .
C1 C2 C3 120.5(9) .
C1 C2 H2A 119.8 .
C3 C2 H2A 119.8 .
C4 C3 C2 119.8(9) .
C4 C3 C8 121.1(8) .
C2 C3 C8 118.9(8) .
C3 C4 C5 120.3(9) .
C3 C4 H4A 119.9 .
C5 C4 H4A 119.9 .
C4 C5 C6 120.5(9) .
C4 C5 C9 119.1(9) .
C6 C5 C9 120.5(8) .
C5 C6 C1 118.5(8) .
C5 C6 H6A 120.7 .
C1 C6 H6A 120.7 .
O9 C7 O4 125.8(9) .
O9 C7 C1 116.7(8) .
O4 C7 C1 117.5(9) .
O26 C8 O27 125.3(9) .
O26 C8 C3 118.1(8) .
O27 C8 C3 116.4(8) .
O39 C9 O34 126.5(9) .
O39 C9 C5 117.4(9) .
O34 C9 C5 116.1(8) .
C11 C10 C15 118.8(9) .
C11 C10 C16 120.7(9) .
C15 C10 C16 120.5(9) .
C12 C11 C10 122.0(9) .
C12 C11 H11A 119.0 .
C10 C11 H11A 119.0 .
C11 C12 C13 118.8(9) .
C11 C12 C17 122.8(9) .
C13 C12 C17 118.4(9) .
C12 C13 C14 120.5(9) .
C12 C13 H13A 119.8 .
C14 C13 H13A 119.8 .
C15 C14 C13 119.2(9) .
C15 C14 C18 122.3(9) .
C13 C14 C18 118.5(9) .
C14 C15 C10 120.7(9) .
C14 C15 H15A 119.7 .
C10 C15 H15A 119.7 .
O22 C16 O21 125.2(9) .
O22 C16 C10 118.7(9) .
O21 C16 C10 116.1(9) .
O28 C17 O29 125.6(9) .
O28 C17 C12 117.2(9) .
O29 C17 C12 117.1(9) .
O51 C18 O52 126.2(10) .
O51 C18 C14 117.5(9) .
O52 C18 C14 116.3(9) .
Mo2 O3 Mo1 115.6(3) .
C7 O4 Mo1 129.2(6) .
Mo1 O5 Mo6 135.8(3) .
As1 O6 Mo1 126.4(3) .
As1 O6 Mo2 127.6(3) .
Mo1 O6 Mo2 96.7(2) .
C7 O9 Mo2 130.7(6) .
Mo2 O10 Mo3 137.2(3) .
Mo4 O13 Mo3 115.1(3) .
As1 O14 Mo3 126.8(3) .
As1 O14 Mo4 127.0(3) .
Mo3 O14 Mo4 96.4(2) .
Mo5 O17 Mo4 136.8(3) .
Mo6 O20 Mo5 114.6(3) .
C16 O21 Mo5 129.1(6) .
C16 O22 Mo6 130.1(6) .
As1 O25 Mo6 128.7(3) .
As1 O25 Mo5 127.8(3) .
Mo6 O25 Mo5 96.6(2) .
C8 O26 Mo3 129.8(6) 2_556
C8 O27 Mo4 127.8(6) 2_556
C17 O28 Mo9 129.6(6) 2_556
C17 O29 Mo10 128.9(6) 2_556
Mo7 O32 Mo8 113.9(3) .
Mo7 O33 Mo12 137.4(3) .
C9 O34 Mo7 127.5(6) .
As2 O35 Mo8 126.0(3) .
As2 O35 Mo7 127.0(3) .
Mo8 O35 Mo7 96.0(2) .
Mo8 O38 Mo9 136.8(3) .
C9 O39 Mo8 130.0(6) .
Mo9 O42 Mo10 113.9(3) .
As2 O43 Mo10 127.4(3) .
As2 O43 Mo9 129.1(3) .
Mo10 O43 Mo9 96.8(2) .
Mo11 O46 Mo10 136.0(4) .
Mo12 O49 Mo11 116.0(3) .
As2 O50 Mo11 126.6(3) .
As2 O50 Mo12 127.7(3) .
Mo11 O50 Mo12 96.6(2) .
C18 O51 Mo11 130.1(7) .
C18 O52 Mo12 127.0(7) .
O24W O32W O5W 164(3) 5_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O2 1.700(6) .
Mo1 O1 1.704(7) .
Mo1 O5 1.898(6) .
Mo1 O3 1.934(6) .
Mo1 O6 2.180(6) .
Mo1 O4 2.309(6) .
Mo2 O8 1.696(6) .
Mo2 O7 1.713(6) .
Mo2 O10 1.898(6) .
Mo2 O3 1.927(6) .
Mo2 O6 2.193(6) .
Mo2 O9 2.273(6) .
Mo3 O11 1.689(6) .
Mo3 O12 1.727(6) .
Mo3 O10 1.909(6) .
Mo3 O13 1.929(6) .
Mo3 O14 2.182(6) .
Mo3 O26 2.268(6) 2_556
Mo4 O15 1.696(6) .
Mo4 O16 1.696(6) .
Mo4 O17 1.899(6) .
Mo4 O13 1.927(6) .
Mo4 O14 2.184(6) .
Mo4 O27 2.302(6) 2_556
Mo5 O19 1.699(6) .
Mo5 O18 1.713(6) .
Mo5 O17 1.898(6) .
Mo5 O20 1.932(7) .
Mo5 O25 2.188(6) .
Mo5 O21 2.336(6) .
Mo6 O24 1.692(6) .
Mo6 O23 1.704(7) .
Mo6 O5 1.913(6) .
Mo6 O20 1.922(6) .
Mo6 O25 2.156(6) .
Mo6 O22 2.345(6) .
Mo7 O31 1.699(7) .
Mo7 O30 1.701(7) .
Mo7 O33 1.891(6) .
Mo7 O32 1.928(6) .
Mo7 O35 2.193(6) .
Mo7 O34 2.308(6) .
Mo8 O36 1.703(6) .
Mo8 O37 1.707(6) .
Mo8 O38 1.896(7) .
Mo8 O32 1.956(6) .
Mo8 O35 2.188(6) .
Mo8 O39 2.279(6) .
Mo9 O40 1.698(7) .
Mo9 O41 1.703(6) .
Mo9 O38 1.902(6) .
Mo9 O42 1.927(7) .
Mo9 O43 2.180(6) .
Mo9 O28 2.315(7) 2_556
Mo10 O44 1.700(7) .
Mo10 O45 1.705(7) .
Mo10 O46 1.918(6) .
Mo10 O42 1.947(6) .
Mo10 O43 2.162(6) .
Mo10 O29 2.326(6) 2_556
Mo11 O48 1.670(8) .
Mo11 O47 1.699(8) .
Mo11 O46 1.880(6) .
Mo11 O49 1.935(7) .
Mo11 O50 2.168(6) .
Mo11 O51 2.275(7) .
Mo12 O54 1.690(7) .
Mo12 O53 1.715(7) .
Mo12 O49 1.896(7) .
Mo12 O33 1.907(6) .
Mo12 O50 2.185(6) .
Mo12 O52 2.323(7) .
As1 O6 1.769(5) .
As1 O25 1.776(5) .
As1 O14 1.780(6) .
As2 O50 1.762(6) .
As2 O35 1.765(6) .
As2 O43 1.776(6) .
C1 C2 1.355(11) .
C1 C6 1.395(12) .
C1 C7 1.517(12) .
C2 C3 1.382(11) .
C2 H2A 0.9300 .
C3 C4 1.366(12) .
C3 C8 1.500(12) .
C4 C5 1.370(12) .
C4 H4A 0.9300 .
C5 C6 1.388(11) .
C5 C9 1.519(12) .
C6 H6A 0.9300 .
C7 O9 1.240(10) .
C7 O4 1.253(10) .
C8 O26 1.242(10) .
C8 O27 1.254(10) .
C9 O39 1.215(10) .
C9 O34 1.264(10) .
C10 C11 1.370(12) .
C10 C15 1.379(12) .
C10 C16 1.494(12) .
C11 C12 1.357(12) .
C11 H11A 0.9300 .
C12 C13 1.374(12) .
C12 C17 1.500(13) .
C13 C14 1.392(12) .
C13 H13A 0.9300 .
C14 C15 1.363(12) .
C14 C18 1.527(13) .
C15 H15A 0.9300 .
C16 O22 1.243(10) .
C16 O21 1.254(10) .
C17 O28 1.249(11) .
C17 O29 1.261(11) .
C18 O51 1.234(11) .
C18 O52 1.266(11) .
O26 Mo3 2.268(6) 2_556
O27 Mo4 2.302(6) 2_556
O28 Mo9 2.315(7) 2_556
O29 Mo10 2.326(6) 2_556
O5W O32W 1.80(5) 5_556
O6W O36W 1.52(5) 6_565
O12W O15W 1.71(3) 6_565
O15W O12W 1.71(3) 6_566
O24W O32W 1.40(5) .
O27W O35W 1.57(5) .
O31W O31W 1.18(6) 2_556
O32W O5W 1.80(5) 5_556
O36W O6W 1.52(5) 6_566
