#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:40:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179418 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/15/4331524.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4331524
loop_
_publ_author_name
'Ke, Yanxiong'
'Collins, David J.'
'Zhou, Hong-Cai'
_publ_section_title
;
 Synthesis and Structure of Cuboctahedral and Anticuboctahedral Cages
 Containing 12 Quadruply Bonded Dimolybdenum Units
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4154
_journal_page_last               4156
_journal_paper_doi               10.1021/ic050460z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'Mo2 2(C12 H12 O4) (C5 H5 N)'
_chemical_formula_sum            'C29 H29 Mo2 N O8'
_chemical_formula_weight         711.41
_chemical_melting_point          ?
_chemical_name_common            none
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   28.8679(10)
_cell_length_b                   28.8679(10)
_cell_length_c                   42.999(3)
_cell_measurement_reflns_used    8643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.17
_cell_volume                     35833(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            102073
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         0.85
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadas
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8592
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.888
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         16740
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0659
_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)+(0.1238P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                11843
_reflns_number_total             16740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050460zsup1.cif
_cod_data_source_block           xamd357s
_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.

'_symmetry_cell_setting' value
'Tetragonal' changed to 'tetragonal' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_sg_symbol_H-M      I4/m
_cod_database_code               4331524
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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 0.54004(2) 0.209512(19) 0.0000 0.02985(15) Uani 1 2 d S
Mo2 Mo 0.339250(14) 0.293895(14) 0.177026(8) 0.02863(13) Uani 1 1 d .
Mo3 Mo 0.54826(2) 0.136872(19) 0.0000 0.03085(16) Uani 1 2 d S
Mo4 Mo 0.370894(14) 0.335927(14) 0.142933(8) 0.02920(13) Uani 1 1 d .
C1 C 0.47914(18) 0.16618(17) 0.04555(10) 0.0371(11) Uani 1 1 d .
C2 C 0.4464(2) 0.16174(17) 0.07145(11) 0.0439(13) Uani 1 1 d .
C3 C 0.4336(2) 0.11825(19) 0.08265(13) 0.0622(18) Uani 1 1 d .
H3 H 0.4445 0.0919 0.0726 0.075 Uiso 1 1 calc R
C4 C 0.4055(3) 0.1134(2) 0.10808(17) 0.091(3) Uani 1 1 d .
C5 C 0.3864(3) 0.1534(2) 0.12183(14) 0.070(2) Uani 1 1 d .
H5 H 0.3654 0.1505 0.1381 0.083 Uiso 1 1 calc R
C6 C 0.39874(19) 0.19696(18) 0.11136(11) 0.0412(12) Uani 1 1 d .
C7 C 0.42821(19) 0.20120(17) 0.08599(11) 0.0408(12) Uani 1 1 d .
H7 H 0.4359 0.2305 0.0786 0.049 Uiso 1 1 calc R
C8 C 0.38189(17) 0.23844(17) 0.12740(10) 0.0356(11) Uani 1 1 d .
C9 C 0.3943(5) 0.0648(3) 0.1214(3) 0.142(5) Uani 1 1 d .
C10 C 0.3611(5) 0.0640(3) 0.1445(4) 0.230(10) Uani 1 1 d .
H10A H 0.3704 0.0841 0.1612 0.345 Uiso 1 1 calc R
H10B H 0.3579 0.0330 0.1523 0.345 Uiso 1 1 calc R
H10C H 0.3320 0.0743 0.1362 0.345 Uiso 1 1 calc R
C11 C 0.3831(6) 0.0322(4) 0.0990(3) 0.154(6) Uani 1 1 d .
H11A H 0.4054 0.0332 0.0825 0.231 Uiso 1 1 calc R
H11B H 0.3528 0.0388 0.0908 0.231 Uiso 1 1 calc R
H11C H 0.3831 0.0019 0.1082 0.231 Uiso 1 1 calc R
C13 C 0.61076(18) 0.18074(17) -0.04495(10) 0.0361(11) Uani 1 1 d .
C14 C 0.64344(19) 0.18480(16) -0.07014(11) 0.0393(12) Uani 1 1 d .
C15 C 0.64873(17) 0.22682(17) -0.08625(10) 0.0362(11) Uani 1 1 d .
H15 H 0.6318 0.2527 -0.0803 0.043 Uiso 1 1 calc R
C16 C 0.67945(18) 0.22967(18) -0.11124(11) 0.0392(12) Uani 1 1 d .
C17 C 0.7068(2) 0.19059(19) -0.11875(12) 0.0493(14) Uani 1 1 d .
H17 H 0.7275 0.1927 -0.1353 0.059 Uiso 1 1 calc R
C18 C 0.7041(2) 0.1502(2) -0.10277(13) 0.0521(14) Uani 1 1 d .
C19 C 0.6716(2) 0.14733(18) -0.07863(12) 0.0469(13) Uani 1 1 d .
H19 H 0.6686 0.1196 -0.0679 0.056 Uiso 1 1 calc R
C20 C 0.68253(17) 0.27355(17) -0.12874(10) 0.0340(11) Uani 1 1 d .
C21 C 0.7366(3) 0.1094(2) -0.10971(16) 0.069(2) Uani 1 1 d .
C22 C 0.7452(4) 0.1074(4) -0.1453(2) 0.143(5) Uani 1 1 d .
H22A H 0.7165 0.1012 -0.1558 0.215 Uiso 1 1 calc R
H22B H 0.7671 0.0833 -0.1499 0.215 Uiso 1 1 calc R
H22C H 0.7574 0.1366 -0.1523 0.215 Uiso 1 1 calc R
C23 C 0.7828(3) 0.1197(3) -0.0972(3) 0.121(4) Uani 1 1 d .
H23A H 0.7937 0.1484 -0.1057 0.182 Uiso 1 1 calc R
H23B H 0.8037 0.0952 -0.1027 0.182 Uiso 1 1 calc R
H23C H 0.7810 0.1221 -0.0749 0.182 Uiso 1 1 calc R
C24 C 0.7136(5) 0.0647(3) -0.1019(4) 0.254(11) Uani 1 1 d .
H24A H 0.6849 0.0624 -0.1131 0.381 Uiso 1 1 calc R
H24B H 0.7077 0.0635 -0.0800 0.381 Uiso 1 1 calc R
H24C H 0.7334 0.0395 -0.1077 0.381 Uiso 1 1 calc R
C25 C 0.43798(17) 0.30877(17) 0.19062(10) 0.0342(11) Uani 1 1 d .
C26 C 0.48221(17) 0.30347(17) 0.20578(11) 0.0371(11) Uani 1 1 d .
C27 C 0.52235(16) 0.32064(16) 0.19267(11) 0.0353(11) Uani 1 1 d .
H27 H 0.5212 0.3365 0.1739 0.042 Uiso 1 1 calc R
C28 C 0.56673(18) 0.2890(2) 0.23534(12) 0.0468(13) Uani 1 1 d .
H28 H 0.5951 0.2842 0.2450 0.056 Uiso 1 1 calc R
C29 C 0.52651(19) 0.2709(2) 0.24880(12) 0.0554(16) Uani 1 1 d .
C30 C 0.48584(19) 0.2783(2) 0.23389(12) 0.0496(14) Uani 1 1 d .
H30 H 0.4589 0.2663 0.2426 0.060 Uiso 1 1 calc R
C31 C 0.5289(2) 0.2425(3) 0.27867(17) 0.089(3) Uani 1 1 d .
C32 C 0.4855(4) 0.2190(4) 0.2864(2) 0.163(6) Uani 1 1 d .
H32A H 0.4767 0.1990 0.2696 0.245 Uiso 1 1 calc R
H32B H 0.4616 0.2417 0.2898 0.245 Uiso 1 1 calc R
H32C H 0.4896 0.2010 0.3050 0.245 Uiso 1 1 calc R
C33 C 0.56499(15) 0.31398(17) 0.20790(10) 0.0337(11) Uani 1 1 d .
C34 C 0.60793(16) 0.33013(16) 0.19260(10) 0.0324(10) Uani 1 1 d .
C35 C 0.5589(8) 0.1993(8) 0.2715(5) 0.38(2) Uani 1 1 d .
H35A H 0.5895 0.2089 0.2655 0.570 Uiso 1 1 calc R
H35B H 0.5451 0.1821 0.2548 0.570 Uiso 1 1 calc R
H35C H 0.5608 0.1800 0.2896 0.570 Uiso 1 1 calc R
C36 C 0.5487(13) 0.2661(10) 0.3021(3) 0.53(3) Uani 1 1 d .
H36A H 0.5766 0.2806 0.2948 0.802 Uiso 1 1 calc R
H36B H 0.5560 0.2452 0.3187 0.802 Uiso 1 1 calc R
H36C H 0.5276 0.2894 0.3094 0.802 Uiso 1 1 calc R
C46 C 0.5902(3) 0.0271(3) -0.0178(2) 0.082(4) Uani 0.50 1 d PGU
C47 C 0.5924(4) -0.0210(3) -0.0166(3) 0.132(8) Uani 0.50 1 d PGU
C48 C 0.5674(4) -0.04491(19) 0.0059(3) 0.128(9) Uani 0.50 1 d PGU
C49 C 0.5403(3) -0.0208(3) 0.0271(2) 0.078(4) Uani 0.50 1 d PGU
C50 C 0.5381(3) 0.0273(3) 0.0259(2) 0.064(3) Uani 0.50 1 d PGU
N2 N 0.5631(3) 0.05122(19) 0.0034(3) 0.059(2) Uani 0.50 1 d PGU
O1 O 0.35797(12) 0.23350(11) 0.15239(7) 0.0368(8) Uani 1 1 d .
O2 O 0.39191(11) 0.27831(10) 0.11687(7) 0.0341(7) Uani 1 1 d .
O3 O 0.40241(10) 0.28940(11) 0.20152(6) 0.0323(7) Uani 1 1 d .
O4 O 0.43532(11) 0.33349(11) 0.16530(6) 0.0326(7) Uani 1 1 d .
O5 O 0.70517(11) 0.27524(11) -0.15396(7) 0.0341(7) Uani 1 1 d .
O6 O 0.66052(11) 0.30816(10) -0.11816(6) 0.0315(7) Uani 1 1 d .
O7 O 0.64714(10) 0.31933(11) 0.20363(7) 0.0311(7) Uani 1 1 d .
O8 O 0.60397(10) 0.35332(11) 0.16750(6) 0.0311(7) Uani 1 1 d .
O9 O 0.49704(12) 0.12846(10) 0.03457(7) 0.0336(7) Uani 1 1 d .
O10 O 0.48943(12) 0.20554(10) 0.03495(7) 0.0323(7) Uani 1 1 d .
O11 O 0.59068(11) 0.21752(10) -0.03461(7) 0.0332(7) Uani 1 1 d .
O12 O 0.60019(12) 0.14112(10) -0.03418(7) 0.0350(8) Uani 1 1 d .
C12 C 0.4402(7) 0.0408(6) 0.1284(6) 0.279(13) Uani 1 1 d .
H12A H 0.4559 0.0570 0.1448 0.419 Uiso 1 1 calc R
H12B H 0.4592 0.0408 0.1100 0.419 Uiso 1 1 calc R
H12C H 0.4344 0.0094 0.1347 0.419 Uiso 1 1 calc R
N1 N 0.31739(16) 0.23991(16) 0.22202(11) 0.0493(11) Uiso 1 1 d .
C01 C 0.3381(2) 0.2398(2) 0.24940(15) 0.0653(17) Uiso 1 1 d .
H01 H 0.3651 0.2569 0.2523 0.078 Uiso 1 1 calc R
C04 C 0.2607(3) 0.1890(3) 0.24432(17) 0.0746(19) Uiso 1 1 d .
H04 H 0.2333 0.1725 0.2418 0.089 Uiso 1 1 calc R
C05 C 0.2808(2) 0.2131(2) 0.22009(17) 0.0687(18) Uiso 1 1 d .
H05 H 0.2672 0.2100 0.2006 0.082 Uiso 1 1 calc R
C03 C 0.2822(3) 0.1905(3) 0.27074(18) 0.077(2) Uiso 1 1 d .
H03 H 0.2703 0.1743 0.2876 0.092 Uiso 1 1 calc R
C02 C 0.3196(3) 0.2142(3) 0.2740(2) 0.092(2) Uiso 1 1 d .
H02 H 0.3347 0.2143 0.2932 0.111 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 0.0033 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'
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_1
_geom_angle_site_symmetry_3
O10 Mo1 O10 91.44(18) 10 .
O10 Mo1 O11 176.79(11) 10 10
O10 Mo1 O11 89.04(13) . 10
O10 Mo1 O11 89.04(13) 10 .
O10 Mo1 O11 176.79(11) . .
O11 Mo1 O11 90.30(18) 10 .
O10 Mo1 Mo3 91.37(8) 10 .
O10 Mo1 Mo3 91.37(8) . .
O11 Mo1 Mo3 91.79(8) 10 .
O11 Mo1 Mo3 91.79(8) . .
O5 Mo2 O3 176.69(12) 11_565 .
O5 Mo2 O1 89.93(13) 11_565 .
O3 Mo2 O1 88.77(13) . .
O5 Mo2 Mo4 92.60(8) 11_565 .
O3 Mo2 Mo4 90.47(8) . .
O1 Mo2 Mo4 90.89(8) . .
O5 Mo2 O7 90.34(12) 11_565 4_565
O3 Mo2 O7 90.82(13) . 4_565
O1 Mo2 O7 177.34(11) . 4_565
Mo4 Mo2 O7 91.75(7) . 4_565
O12 Mo3 O12 88.68(18) . 10
O12 Mo3 Mo1 91.27(8) . .
O12 Mo3 Mo1 91.27(8) 10 .
O12 Mo3 O9 90.80(13) . 10
O12 Mo3 O9 176.66(12) 10 10
Mo1 Mo3 O9 92.04(8) . 10
O12 Mo3 O9 176.66(12) . .
O12 Mo3 O9 90.80(13) 10 .
Mo1 Mo3 O9 92.04(8) . .
O9 Mo3 O9 89.54(18) 10 .
O12 Mo3 N2 84.0(2) . 10
O12 Mo3 N2 88.7(2) 10 10
Mo1 Mo3 N2 175.2(2) . 10
O9 Mo3 N2 88.0(2) 10 10
O9 Mo3 N2 92.7(2) . 10
O12 Mo3 N2 88.7(2) . .
O12 Mo3 N2 84.0(2) 10 .
Mo1 Mo3 N2 175.2(2) . .
O9 Mo3 N2 92.7(2) 10 .
O9 Mo3 N2 88.0(2) . .
N2 Mo3 N2 6.7(5) 10 .
O8 Mo4 O4 90.65(13) 4_565 .
O8 Mo4 O2 176.21(11) 4_565 .
O4 Mo4 O2 87.81(13) . .
O8 Mo4 O6 90.38(13) 4_565 11_565
O4 Mo4 O6 176.77(11) . 11_565
O2 Mo4 O6 90.98(13) . 11_565
O8 Mo4 Mo2 91.21(8) 4_565 .
O4 Mo4 Mo2 92.64(8) . .
O2 Mo4 Mo2 92.32(8) . .
O6 Mo4 Mo2 90.41(8) 11_565 .
O10 C1 O9 122.2(4) . .
O10 C1 C2 120.4(4) . .
O9 C1 C2 117.4(4) . .
C3 C2 C7 118.6(5) . .
C3 C2 C1 120.8(5) . .
C7 C2 C1 120.6(4) . .
C4 C3 C2 121.6(5) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 119.0(5) . .
C3 C4 C9 120.6(6) . .
C5 C4 C9 120.4(5) . .
C6 C5 C4 120.5(5) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 119.6(5) . .
C5 C6 C8 120.3(4) . .
C7 C6 C8 120.1(4) . .
C6 C7 C2 120.6(5) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
O2 C8 O1 121.4(4) . .
O2 C8 C6 119.8(4) . .
O1 C8 C6 118.8(4) . .
C10 C9 C11 108.9(13) . .
C10 C9 C12 116.9(14) . .
C11 C9 C12 91.8(11) . .
C10 C9 C4 115.2(7) . .
C11 C9 C4 114.2(10) . .
C12 C9 C4 107.8(11) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O12 C13 O11 120.5(4) . .
O12 C13 C14 120.3(4) . .
O11 C13 C14 119.1(4) . .
C19 C14 C15 118.3(4) . .
C19 C14 C13 120.8(4) . .
C15 C14 C13 120.8(4) . .
C16 C15 C14 120.0(5) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C17 118.9(5) . .
C15 C16 C20 118.8(4) . .
C17 C16 C20 122.3(4) . .
C18 C17 C16 122.5(5) . .
C18 C17 H17 118.7 . .
C16 C17 H17 118.7 . .
C17 C18 C19 117.8(5) . .
C17 C18 C21 121.7(5) . .
C19 C18 C21 120.5(5) . .
C18 C19 C14 122.4(5) . .
C18 C19 H19 118.8 . .
C14 C19 H19 118.8 . .
O5 C20 O6 122.3(4) . .
O5 C20 C16 120.0(4) . .
O6 C20 C16 117.6(4) . .
C23 C21 C24 119.8(10) . .
C23 C21 C18 109.3(6) . .
C24 C21 C18 110.3(6) . .
C23 C21 C22 103.0(8) . .
C24 C21 C22 105.1(10) . .
C18 C21 C22 108.5(6) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O3 C25 O4 120.4(4) . .
O3 C25 C26 120.4(4) . .
O4 C25 C26 119.2(4) . .
C27 C26 C30 118.1(5) . .
C27 C26 C25 121.4(4) . .
C30 C26 C25 120.5(4) . .
C26 C27 C33 119.7(4) . .
C26 C27 H27 120.2 . .
C33 C27 H27 120.2 . .
C33 C28 C29 121.2(5) . .
C33 C28 H28 119.4 . .
C29 C28 H28 119.4 . .
C30 C29 C28 117.7(5) . .
C30 C29 C31 121.5(5) . .
C28 C29 C31 120.8(5) . .
C29 C30 C26 123.4(5) . .
C29 C30 H30 118.3 . .
C26 C30 H30 118.3 . .
C36 C31 C32 115.4(14) . .
C36 C31 C29 112.1(9) . .
C32 C31 C29 113.7(6) . .
C36 C31 C35 108.8(18) . .
C32 C31 C35 98.7(13) . .
C29 C31 C35 106.9(7) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C28 C33 C27 120.0(4) . .
C28 C33 C34 120.9(4) . .
C27 C33 C34 118.9(4) . .
O7 C34 O8 121.8(4) . .
O7 C34 C33 120.3(4) . .
O8 C34 C33 117.8(4) . .
C31 C35 H35A 109.5 . .
C31 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C31 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N2 C46 C47 125.5(4) 10 .
N2 C46 N2 10.5(9) 10 .
C47 C46 N2 120.0 . .
N2 C46 C46 59.4(8) 10 10
C47 C46 C46 87.8(4) . 10
N2 C46 C46 48.9(4) . 10
N2 C46 C50 59.0(3) 10 10
C47 C46 C50 93.2 . 10
N2 C46 C50 66.3(6) . 10
C46 C46 C50 103.0(7) 10 10
N2 C46 C47 92.3(10) 10 10
C47 C46 C47 44.6(5) . 10
N2 C46 C47 83.2(4) . 10
C46 C46 C47 43.2(4) 10 10
C50 C46 C47 101.3(5) 10 10
N2 C46 C49 91.9(3) 10 10
C47 C46 C49 50.35(13) . 10
N2 C46 C49 94.0(4) . 10
C46 C46 C49 101.4(5) 10 10
C50 C46 C49 42.98(10) 10 10
C47 C46 C49 72.6(4) 10 10
C48 C47 C46 127.9(4) 10 .
C48 C47 C48 19.4(13) 10 .
C46 C47 C48 120.0 . .
C48 C47 C47 65.4(13) 10 10
C46 C47 C47 92.2 . 10
C48 C47 C47 45.9 . 10
C48 C47 C49 59.7(5) 10 10
C46 C47 C49 86.7 . 10
C48 C47 C49 72.9(6) . 10
C47 C47 C49 106.8(7) 10 10
C48 C47 C46 96.1(12) 10 10
C46 C47 C46 49.0(5) . 10
C48 C47 C46 79.5(5) . 10
C47 C47 C46 43.2(5) 10 10
C49 C47 C46 100.3(5) 10 10
C48 C48 C47 114.6(12) 10 10
C48 C48 C49 131.1 10 .
C47 C48 C49 77.3(7) 10 .
C48 C48 C47 45.9 10 .
C47 C48 C47 68.7(12) 10 .
C49 C48 C47 120.0 . .
C48 C48 C49 36.4(4) 10 10
C47 C48 C49 112.2(9) 10 10
C49 C48 C49 94.7(4) . 10
C47 C48 C49 58.3(2) . 10
C48 C49 C50 120.0 . .
C48 C49 C47 43.0(6) . 10
C50 C49 C47 92.0 . 10
C48 C49 C48 12.5(5) . 10
C50 C49 C48 112.5(3) . 10
C47 C49 C48 48.8(5) 10 10
C48 C49 C46 79.1(5) . 10
C50 C49 C46 49.2(3) . 10
C47 C49 C46 42.9(3) 10 10
C48 C49 C46 78.2(5) 10 10
C49 C50 N2 120.0 . .
C49 C50 C46 87.8(4) . 10
N2 C50 C46 48.7(7) . 10
C49 C50 N2 116.0(3) . 10
N2 C50 N2 7.6(5) . 10
C46 C50 N2 52.3(5) 10 10
N2 N2 C46 120.6(9) 10 10
N2 N2 C50 134.1 10 .
C46 N2 C50 72.3(8) 10 .
N2 N2 C46 48.9 10 .
C46 N2 C46 71.6(9) 10 .
C50 N2 C46 120.0 . .
N2 N2 C50 38.4(4) 10 10
C46 N2 C50 116.2(6) 10 10
C50 N2 C50 95.7(4) . 10
C46 N2 C50 61.5(2) . 10
N2 N2 Mo3 86.6(6) 10 .
C46 N2 Mo3 134.6(6) 10 .
C50 N2 Mo3 116.2(5) . .
C46 N2 Mo3 123.4(5) . .
C50 N2 Mo3 107.5(7) 10 .
C8 O1 Mo2 117.7(3) . .
C8 O2 Mo4 117.6(3) . .
C25 O3 Mo2 119.4(3) . .
C25 O4 Mo4 117.0(3) . .
C20 O5 Mo2 116.5(3) . 12_655
C20 O6 Mo4 118.2(3) . 12_655
C34 O7 Mo2 116.5(3) . 3_655
C34 O8 Mo4 118.7(3) . 3_655
C1 O9 Mo3 116.1(3) . .
C1 O10 Mo1 118.2(3) . .
C13 O11 Mo1 117.8(3) . .
C13 O12 Mo3 118.6(3) . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C05 N1 C01 114.9(6) . .
N1 C01 C02 120.2(7) . .
N1 C01 H01 119.9 . .
C02 C01 H01 119.9 . .
C03 C04 C05 116.3(8) . .
C03 C04 H04 121.8 . .
C05 C04 H04 121.8 . .
N1 C05 C04 126.0(7) . .
N1 C05 H05 117.0 . .
C04 C05 H05 117.0 . .
C02 C03 C04 121.2(9) . .
C02 C03 H03 119.4 . .
C04 C03 H03 119.4 . .
C03 C02 C01 121.2(9) . .
C03 C02 H02 119.4 . .
C01 C02 H02 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O10 2.099(3) 10
Mo1 O10 2.099(3) .
Mo1 O11 2.099(3) 10
Mo1 O11 2.099(3) .
Mo1 Mo3 2.1103(8) .
Mo2 O5 2.097(3) 11_565
Mo2 O3 2.110(3) .
Mo2 O1 2.110(3) .
Mo2 Mo4 2.1109(5) .
Mo2 O7 2.130(3) 4_565
Mo3 O12 2.103(3) .
Mo3 O12 2.103(3) 10
Mo3 O9 2.111(3) 10
Mo3 O9 2.111(3) .
Mo3 N2 2.514(6) 10
Mo3 N2 2.514(6) .
Mo4 O8 2.094(3) 4_565
Mo4 O4 2.095(3) .
Mo4 O2 2.095(3) .
Mo4 O6 2.103(3) 11_565
C1 O10 1.260(6) .
C1 O9 1.294(5) .
C1 C2 1.466(7) .
C2 C3 1.395(7) .
C2 C7 1.402(7) .
C3 C4 1.370(8) .
C3 H3 0.9300 .
C4 C5 1.408(9) .
C4 C9 1.549(10) .
C5 C6 1.382(8) .
C5 H5 0.9300 .
C6 C7 1.389(7) .
C6 C8 1.465(7) .
C7 H7 0.9300 .
C8 O2 1.270(5) .
C8 O1 1.285(5) .
C9 C10 1.383(12) .
C9 C11 1.385(15) .
C9 C12 1.52(2) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C13 O12 1.271(5) .
C13 O11 1.289(6) .
C13 C14 1.441(7) .
C14 C19 1.401(7) .
C14 C15 1.405(6) .
C15 C16 1.396(6) .
C15 H15 0.9300 .
C16 C17 1.415(7) .
C16 C20 1.476(7) .
C17 C18 1.355(8) .
C17 H17 0.9300 .
C18 C19 1.401(7) .
C18 C21 1.536(8) .
C19 H19 0.9300 .
C20 O5 1.267(5) .
C20 O6 1.269(5) .
C21 C23 1.467(12) .
C21 C24 1.489(12) .
C21 C22 1.553(10) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 O3 1.260(5) .
C25 O4 1.304(5) .
C25 C26 1.442(7) .
C26 C27 1.381(7) .
C26 C30 1.414(6) .
C27 C33 1.407(6) .
C27 H27 0.9300 .
C28 C33 1.383(7) .
C28 C29 1.399(8) .
C28 H28 0.9300 .
C29 C30 1.355(7) .
C29 C31 1.526(7) .
C30 H30 0.9300 .
C31 C36 1.343(17) .
C31 C32 1.464(11) .
C31 C35 1.549(19) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.479(6) .
C34 O7 1.266(5) .
C34 O8 1.275(5) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C46 N2 1.217(12) 10
C46 C47 1.3900 .
C46 N2 1.3900 .
C46 C46 1.53(2) 10
C46 C50 1.544(4) 10
C46 C47 2.029(18) 10
C46 C49 2.038(4) 10
C47 C48 1.099(12) 10
C47 C48 1.3900 .
C47 C47 1.42(2) 10
C47 C49 1.572(6) 10
C47 C46 2.029(15) 10
C48 C48 0.51(3) 10
C48 C47 1.099(10) 10
C48 C49 1.3900 .
C48 C49 1.766(17) 10
C49 C50 1.3900 .
C49 C47 1.572(7) 10
C49 C48 1.77(2) 10
C49 C46 2.038(12) 10
C50 N2 1.3900 .
C50 C46 1.544(13) 10
C50 N2 1.609(18) 10
N2 N2 0.29(2) 10
N2 C46 1.217(12) 10
N2 C50 1.609(15) 10
O5 Mo2 2.097(3) 12_655
O6 Mo4 2.103(3) 12_655
O7 Mo2 2.130(3) 3_655
O8 Mo4 2.094(3) 3_655
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
N1 C05 1.313(8) .
N1 C01 1.321(8) .
C01 C02 1.398(10) .
C01 H01 0.9300 .
C04 C03 1.295(10) .
C04 C05 1.380(9) .
C04 H04 0.9300 .
C05 H05 0.9300 .
C03 C02 1.286(10) .
C03 H03 0.9300 .
C02 H02 0.9300 .
