#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:44:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180446 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/15/7211569.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_7211569
loop_
_publ_author_name
'Song, Yu-Fei'
'Long, De-Liang'
'Cronin, Leroy'
_publ_section_title
;
 Hybrid polyoxometalate clusters with appended aromatic platforms
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              109
_journal_paper_doi               10.1039/b910434h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C83 H150 Mn Mo6 N6 O27'
_chemical_formula_weight         2308.68
_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                 128.073(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.5576(15)
_cell_length_b                   13.7547(6)
_cell_length_c                   25.1345(10)
_cell_measurement_reflns_used    5571
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.21
_cell_volume                     10221.6(8)
_computing_cell_refinement       Apex2
_computing_data_collection       Apex2
_computing_data_reduction        Apex2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       '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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            76149
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4760
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.66
_refine_diff_density_rms         0.14
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9053
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0495
_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)+(0.0825P)²+69.2648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                6487
_reflns_number_total             9053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910434h.txt
_cod_data_source_block           ys11101
_cod_depositor_comments
;
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_cell_volume        10221.6(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7211569
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.177786(17) 0.89240(4) 0.49912(3) 0.02309(16) Uani 1 1 d . . .
Mo2 Mo 0.158606(18) 0.84045(4) 0.35251(2) 0.02545(17) Uani 1 1 d . . .
Mo3 Mo 0.268753(18) 0.80140(4) 0.64661(2) 0.02426(16) Uani 1 1 d . . .
Mn Mn 0.2500 0.7500 0.5000 0.0183(3) Uani 1 2 d S . .
O1 O 0.22434(13) 0.8776(3) 0.4672(2) 0.0235(9) Uani 1 1 d . . .
O2 O 0.21456(12) 0.7409(3) 0.53243(18) 0.0209(9) Uani 1 1 d . . .
O3 O 0.19641(13) 0.6966(3) 0.4043(2) 0.0241(9) Uani 1 1 d . . .
O4 O 0.16611(14) 1.0119(3) 0.4756(2) 0.0309(10) Uani 1 1 d . . .
O5 O 0.14511(14) 0.8620(3) 0.5222(2) 0.0297(10) Uani 1 1 d . . .
O6 O 0.23583(14) 0.9084(3) 0.5858(2) 0.0263(10) Uani 1 1 d . . .
O7 O 0.31187(15) 0.8631(4) 0.7153(2) 0.0355(11) Uani 1 1 d . . .
O8 O 0.23396(15) 0.7676(3) 0.6657(2) 0.0329(11) Uani 1 1 d . . .
O9 O 0.14357(13) 0.8287(3) 0.4127(2) 0.0272(10) Uani 1 1 d . . .
O10 O 0.20564(14) 0.8242(3) 0.34369(19) 0.0271(10) Uani 1 1 d . . .
O11 O 0.15020(16) 0.9615(3) 0.3345(2) 0.0378(12) Uani 1 1 d . . .
O12 O 0.11273(15) 0.7840(4) 0.2830(2) 0.0376(12) Uani 1 1 d . . .
N1 N 0.32690(19) 1.0136(4) 0.5266(3) 0.0309(13) Uani 1 1 d . . .
N2 N 0.4943(2) 1.3650(5) 0.5798(4) 0.0546(18) Uani 1 1 d . . .
N3 N 0.19004(19) 0.9674(4) 0.1950(3) 0.0373(14) Uani 1 1 d . B .
N4 N 0.0000 0.9201(6) 0.2500 0.0324(19) Uani 1 2 d S . .
C1 C 0.3048(2) 0.9220(5) 0.5221(3) 0.0257(14) Uani 1 1 d . . .
C2 C 0.2552(2) 0.9547(5) 0.4824(3) 0.0277(14) Uani 1 1 d . . .
H2A H 0.2536 1.0050 0.5090 0.033 Uiso 1 1 calc R . .
H2B H 0.2453 0.9850 0.4395 0.033 Uiso 1 1 calc R . .
C3 C 0.1893(2) 0.6532(5) 0.5180(3) 0.0255(14) Uani 1 1 d . . .
H3A H 0.1569 0.6697 0.4916 0.031 Uiso 1 1 calc R . .
H3B H 0.1993 0.6235 0.5611 0.031 Uiso 1 1 calc R . .
C4 C 0.1745(2) 0.6126(5) 0.4056(3) 0.0271(14) Uani 1 1 d . . .
H4A H 0.1765 0.5590 0.3812 0.032 Uiso 1 1 calc R . .
H4B H 0.1421 0.6275 0.3813 0.032 Uiso 1 1 calc R . .
C5 C 0.3674(3) 1.0173(6) 0.5531(4) 0.050(2) Uani 1 1 d . . .
H5 H 0.3850 0.9598 0.5723 0.060 Uiso 1 1 calc R . .
C6 C 0.3898(3) 1.1092(5) 0.5564(4) 0.0437(19) Uani 1 1 d . . .
C7 C 0.3644(3) 1.1959(5) 0.5291(4) 0.0407(18) Uani 1 1 d . . .
H7 H 0.3331 1.1954 0.5090 0.049 Uiso 1 1 calc R . .
C8 C 0.3844(2) 1.2802(6) 0.5316(4) 0.0407(18) Uani 1 1 d . . .
H8 H 0.3669 1.3380 0.5133 0.049 Uiso 1 1 calc R . .
C9 C 0.4307(2) 1.2830(5) 0.5609(3) 0.0373(17) Uani 1 1 d . . .
C10 C 0.4559(3) 1.1983(6) 0.5881(5) 0.072(3) Uani 1 1 d . . .
H10 H 0.4872 1.1985 0.6082 0.087 Uiso 1 1 calc R . .
C11 C 0.4349(3) 1.1126(7) 0.5856(6) 0.078(3) Uani 1 1 d . . .
H11 H 0.4524 1.0550 0.6047 0.094 Uiso 1 1 calc R . .
C12 C 0.4522(2) 1.3737(5) 0.5614(4) 0.0381(17) Uani 1 1 d . . .
C13 C 0.4307(2) 1.4629(5) 0.5426(3) 0.0364(17) Uani 1 1 d . . .
H13 H 0.4015 1.4683 0.5314 0.044 Uiso 1 1 calc R . .
C14 C 0.4510(3) 1.5434(6) 0.5400(4) 0.0434(19) Uani 1 1 d . . .
H14 H 0.4355 1.6039 0.5249 0.052 Uiso 1 1 calc R . .
C15 C 0.4940(3) 1.5356(7) 0.5595(4) 0.055(2) Uani 1 1 d . . .
H15 H 0.5092 1.5906 0.5594 0.066 Uiso 1 1 calc R . .
C16 C 0.5140(3) 1.4462(7) 0.5791(5) 0.061(2) Uani 1 1 d . . .
H16 H 0.5440 1.4410 0.5932 0.074 Uiso 1 1 calc R . .
C17 C 0.2291(2) 0.9792(6) 0.2699(3) 0.0440(19) Uani 1 1 d . . .
H17A H 0.2457 0.9168 0.2873 0.053 Uiso 1 1 calc R . .
H17B H 0.2166 0.9929 0.2941 0.053 Uiso 1 1 calc R . .
C18 C 0.2628(3) 1.0602(7) 0.2865(4) 0.057(2) Uani 1 1 d . . .
H18A H 0.2480 1.1244 0.2769 0.068 Uiso 1 1 calc R . .
H18B H 0.2723 1.0530 0.2577 0.068 Uiso 1 1 calc R . .
C19 C 0.3045(3) 1.0545(7) 0.3615(4) 0.052(2) Uani 1 1 d . . .
H19A H 0.3204 1.1178 0.3753 0.062 Uiso 1 1 calc R . .
H19B H 0.2941 1.0433 0.3890 0.062 Uiso 1 1 calc R . .
C20 C 0.3362(3) 0.9782(8) 0.3761(5) 0.069(3) Uani 1 1 d . . .
H20A H 0.3203 0.9156 0.3605 0.104 Uiso 1 1 calc R . .
H20B H 0.3606 0.9752 0.4249 0.104 Uiso 1 1 calc R . .
H20C H 0.3489 0.9922 0.3527 0.104 Uiso 1 1 calc R . .
C21 C 0.2065(2) 0.9335(5) 0.1556(3) 0.0390(17) Uani 1 1 d . . .
H21A H 0.1801 0.9304 0.1072 0.047 Uiso 1 1 calc R . .
H21B H 0.2273 0.9834 0.1605 0.047 Uiso 1 1 calc R . .
C22 C 0.2302(4) 0.8368(7) 0.1758(5) 0.071(3) Uani 1 1 d . . .
H22A H 0.2089 0.7846 0.1665 0.085 Uiso 1 1 calc R . .
H22B H 0.2557 0.8367 0.2248 0.085 Uiso 1 1 calc R . .
C23 C 0.2480(3) 0.8177(8) 0.1364(6) 0.076(3) Uani 1 1 d . . .
H23A H 0.2558 0.7481 0.1399 0.091 Uiso 1 1 calc R . .
H23B H 0.2242 0.8332 0.0881 0.091 Uiso 1 1 calc R . .
C24 C 0.2892(4) 0.8791(8) 0.1637(6) 0.093(4) Uani 1 1 d . . .
H24A H 0.2805 0.9478 0.1547 0.139 Uiso 1 1 calc R . .
H24B H 0.3024 0.8605 0.1416 0.139 Uiso 1 1 calc R . .
H24C H 0.3115 0.8688 0.2125 0.139 Uiso 1 1 calc R . .
C25 C 0.1659(2) 1.0622(5) 0.1634(3) 0.0394(18) Uani 1 1 d . . .
H25A H 0.1409 1.0500 0.1150 0.047 Uiso 1 1 calc R A 1
H25B H 0.1874 1.1071 0.1655 0.047 Uiso 1 1 calc R A 1
C26 C 0.1462(3) 1.1144(7) 0.1940(4) 0.058(2) Uani 1 1 d D B 1
C27 C 0.1353(6) 1.2192(12) 0.1771(9) 0.047(4) Uiso 0.50 1 d P B 1
C28 C 0.1033(5) 1.2331(12) 0.1054(8) 0.028(4) Uiso 0.40 1 d P B 1
C29 C 0.1586(3) 0.8917(6) 0.1914(4) 0.047(2) Uani 1 1 d . . .
H29A H 0.1763 0.8319 0.2145 0.056 Uiso 1 1 calc R B .
H29B H 0.1484 0.9169 0.2168 0.056 Uiso 1 1 calc R . .
C30 C 0.1171(3) 0.8646(7) 0.1206(4) 0.062(3) Uani 1 1 d . B .
H30A H 0.1265 0.8410 0.0937 0.074 Uiso 1 1 calc R C 1
H30B H 0.0977 0.9225 0.0977 0.074 Uiso 1 1 calc R C 1
C31 C 0.0904(4) 0.7841(8) 0.1254(5) 0.077(3) Uani 1 1 d D B 1
C32 C 0.1044(7) 0.6893(13) 0.1242(11) 0.054(5) Uiso 0.40 1 d PD B 1
C32' C 0.0610(5) 0.7237(12) 0.0678(8) 0.061(4) Uiso 0.60 1 d P D 2
C33 C 0.0334(2) 0.8574(6) 0.3113(3) 0.0392(18) Uani 1 1 d . . .
H33A H 0.0521 0.8214 0.3023 0.047 Uiso 1 1 calc R . .
H33B H 0.0540 0.9009 0.3502 0.047 Uiso 1 1 calc R . .
C34 C 0.0135(2) 0.7844(5) 0.3318(3) 0.0396(17) Uani 1 1 d . . .
H34A H -0.0086 0.7423 0.2929 0.047 Uiso 1 1 calc R . .
H34B H -0.0025 0.8191 0.3460 0.047 Uiso 1 1 calc R . .
C35 C 0.0516(3) 0.7222(6) 0.3903(4) 0.048(2) Uani 1 1 d . . .
H35A H 0.0628 0.6775 0.3727 0.058 Uiso 1 1 calc R . .
H35B H 0.0769 0.7653 0.4239 0.058 Uiso 1 1 calc R . .
C36 C 0.0378(3) 0.6631(7) 0.4253(5) 0.066(3) Uani 1 1 d . . .
H36A H 0.0305 0.7068 0.4481 0.099 Uiso 1 1 calc R . .
H36B H 0.0627 0.6201 0.4586 0.099 Uiso 1 1 calc R . .
H36C H 0.0111 0.6239 0.3919 0.099 Uiso 1 1 calc R . .
C37 C 0.0272(2) 0.9821(5) 0.2364(3) 0.0348(16) Uani 1 1 d . . .
H37A H 0.0059 1.0126 0.1913 0.042 Uiso 1 1 calc R . .
H37B H 0.0473 0.9387 0.2342 0.042 Uiso 1 1 calc R . .
C38 C 0.0561(2) 1.0623(6) 0.2878(4) 0.0428(18) Uani 1 1 d . . .
H38A H 0.0378 1.0992 0.2971 0.051 Uiso 1 1 calc R . .
H38B H 0.0820 1.0328 0.3308 0.051 Uiso 1 1 calc R . .
C39 C 0.0736(3) 1.1309(6) 0.2616(4) 0.050(2) Uani 1 1 d . . .
H39A H 0.0904 1.0930 0.2500 0.060 Uiso 1 1 calc R . .
H39B H 0.0476 1.1621 0.2196 0.060 Uiso 1 1 calc R . .
C40 C 0.1040(4) 1.2084(9) 0.3115(6) 0.096(4) Uiso 1 1 d . . .
H40A H 0.0859 1.2563 0.3143 0.144 Uiso 1 1 calc R . .
H40B H 0.1200 1.2406 0.2970 0.144 Uiso 1 1 calc R . .
H40C H 0.1261 1.1789 0.3561 0.144 Uiso 1 1 calc R . .
O13 O 0.1967(5) 0.1358(11) 0.3665(7) 0.079(4) Uiso 0.50 1 d P . .
H13A H 0.2157 0.0940 0.3745 0.119 Uiso 0.50 1 calc PR . .
C41 C 0.2130(7) 0.1852(15) 0.4308(10) 0.073(6) Uiso 0.50 1 d P . .
H41A H 0.2459 0.1927 0.4595 0.110 Uiso 0.50 1 calc PR . .
H41B H 0.2050 0.1461 0.4545 0.110 Uiso 0.50 1 calc PR . .
H41C H 0.1989 0.2495 0.4206 0.110 Uiso 0.50 1 calc PR . .
C28' C 0.1019(12) 1.270(3) 0.1606(18) 0.043(9) Uiso 0.20 1 d P E 2
C27' C 0.1201(9) 1.2043(17) 0.1422(14) 0.042(6) Uiso 0.30 1 d PD E 2
O14 O 0.9634(7) 0.4900(16) 0.3849(10) 0.070(6) Uiso 0.30 1 d PD F 1
C42 C 0.9539(9) 0.472(2) 0.3181(12) 0.055(7) Uiso 0.30 1 d PD F 1
O14' O 0.9279(8) 0.4654(17) 0.3322(11) 0.037(6) Uiso 0.20 1 d PD G 2
C42' C 0.9131(11) 0.511(2) 0.2702(13) 0.029(7) Uiso 0.20 1 d PD G 2
O14" O 0.9689(7) 0.4527(17) 0.4371(9) 0.043(6) Uiso 0.20 1 d PD H 3
C42" C 1.0000 0.5000 0.5000 0.075(10) Uiso 0.40 2 d SPD . 3
O15 O 0.9303(10) 0.515(2) 0.2566(15) 0.063(8) Uiso 0.20 1 d PD I 3
C43 C 0.9605(13) 0.523(3) 0.237(2) 0.052(10) Uiso 0.20 1 d PD I 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O5 Mo1 O4 105.6(2) . .
O5 Mo1 O6 101.21(19) . .
O4 Mo1 O6 98.7(2) . .
O5 Mo1 O9 98.80(19) . .
O4 Mo1 O9 101.4(2) . .
O6 Mo1 O9 146.53(17) . .
O5 Mo1 O1 160.77(19) . .
O4 Mo1 O1 92.99(17) . .
O6 Mo1 O1 80.41(15) . .
O9 Mo1 O1 72.11(15) . .
O5 Mo1 O2 92.84(18) . .
O4 Mo1 O2 160.84(17) . .
O6 Mo1 O2 72.00(15) . .
O9 Mo1 O2 80.50(16) . .
O1 Mo1 O2 69.25(14) . .
O11 Mo2 O12 105.5(2) . .
O11 Mo2 O9 101.3(2) . .
O12 Mo2 O9 99.6(2) . .
O11 Mo2 O10 96.6(2) . .
O12 Mo2 O10 104.39(19) . .
O9 Mo2 O10 144.88(17) . .
O11 Mo2 O3 159.25(19) . .
O12 Mo2 O3 93.9(2) . .
O9 Mo2 O3 82.03(16) . .
O10 Mo2 O3 71.15(15) . .
O11 Mo2 O1 89.79(19) . .
O12 Mo2 O1 163.22(19) . .
O9 Mo2 O1 70.13(15) . .
O10 Mo2 O1 80.05(15) . .
O3 Mo2 O1 71.92(14) . .
O7 Mo3 O8 105.4(2) . .
O7 Mo3 O10 103.4(2) . 7_566
O8 Mo3 O10 97.4(2) . 7_566
O7 Mo3 O6 99.7(2) . .
O8 Mo3 O6 101.74(19) . .
O10 Mo3 O6 144.70(16) 7_566 .
O7 Mo3 O3 92.67(18) . 7_566
O8 Mo3 O3 160.58(19) . 7_566
O10 Mo3 O3 70.91(16) 7_566 7_566
O6 Mo3 O3 81.82(16) . 7_566
O7 Mo3 O2 162.84(18) . .
O8 Mo3 O2 90.58(17) . .
O10 Mo3 O2 80.23(15) 7_566 .
O6 Mo3 O2 70.27(15) . .
O3 Mo3 O2 72.49(13) 7_566 .
O1 Mn O1 180.000(1) 7_566 .
O1 Mn O2 86.97(16) 7_566 7_566
O1 Mn O2 93.03(16) . 7_566
O1 Mn O2 93.03(16) 7_566 .
O1 Mn O2 86.97(16) . .
O2 Mn O2 180.00(9) 7_566 .
O1 Mn O3 92.58(16) 7_566 .
O1 Mn O3 87.42(16) . .
O2 Mn O3 87.86(15) 7_566 .
O2 Mn O3 92.14(15) . .
O1 Mn O3 87.42(16) 7_566 7_566
O1 Mn O3 92.58(16) . 7_566
O2 Mn O3 92.14(15) 7_566 7_566
O2 Mn O3 87.86(15) . 7_566
O3 Mn O3 180.000(1) . 7_566
C2 O1 Mn 116.7(3) . .
C2 O1 Mo1 119.6(3) . .
Mn O1 Mo1 102.40(17) . .
C2 O1 Mo2 122.3(3) . .
Mn O1 Mo2 101.01(17) . .
Mo1 O1 Mo2 89.87(13) . .
C3 O2 Mn 117.6(3) . .
C3 O2 Mo1 120.2(3) . .
Mn O2 Mo1 101.38(16) . .
C3 O2 Mo3 121.9(3) . .
Mn O2 Mo3 100.50(15) . .
Mo1 O2 Mo3 89.85(14) . .
C4 O3 Mn 114.5(3) . .
C4 O3 Mo2 122.9(3) . .
Mn O3 Mo2 99.65(16) . .
C4 O3 Mo3 123.3(3) . 7_566
Mn O3 Mo3 99.15(16) . 7_566
Mo2 O3 Mo3 92.22(14) . 7_566
Mo1 O6 Mo3 122.5(2) . .
Mo2 O9 Mo1 122.4(2) . .
Mo3 O10 Mo2 120.9(2) 7_566 .
C5 N1 C1 121.8(6) . .
C16 N2 C12 117.3(7) . .
C25 N3 C17 111.6(6) . .
C25 N3 C21 105.9(5) . .
C17 N3 C21 111.6(6) . .
C25 N3 C29 111.5(6) . .
C17 N3 C29 105.4(5) . .
C21 N3 C29 111.0(6) . .
C33 N4 C33 110.8(8) 2 .
C33 N4 C37 109.8(4) 2 .
C33 N4 C37 107.3(4) . .
C33 N4 C37 107.3(4) 2 2
C33 N4 C37 109.8(4) . 2
C37 N4 C37 111.8(8) . 2
N1 C1 C2 101.5(5) . .
N1 C1 C4 108.8(5) . 7_566
C2 C1 C4 112.4(5) . 7_566
N1 C1 C3 108.7(5) . 7_566
C2 C1 C3 111.9(5) . 7_566
C4 C1 C3 112.9(5) 7_566 7_566
O1 C2 C1 114.3(5) . .
O2 C3 C1 112.9(5) . 7_566
O3 C4 C1 113.4(5) . 7_566
N1 C5 C6 122.1(7) . .
C11 C6 C7 118.2(7) . .
C11 C6 C5 121.8(7) . .
C7 C6 C5 119.9(7) . .
C8 C7 C6 120.5(7) . .
C7 C8 C9 121.0(7) . .
C10 C9 C8 118.8(7) . .
C10 C9 C12 120.0(7) . .
C8 C9 C12 121.2(6) . .
C9 C10 C11 119.4(8) . .
C6 C11 C10 122.1(8) . .
N2 C12 C13 120.7(7) . .
N2 C12 C9 116.4(7) . .
C13 C12 C9 122.9(6) . .
C14 C13 C12 120.5(7) . .
C13 C14 C15 119.2(8) . .
C16 C15 C14 117.7(8) . .
N2 C16 C15 124.4(8) . .
N3 C17 C18 114.6(5) . .
C17 C18 C19 109.9(6) . .
C20 C19 C18 113.6(8) . .
C22 C21 N3 116.4(6) . .
C21 C22 C23 110.0(8) . .
C24 C23 C22 110.3(9) . .
N3 C25 C26 117.4(6) . .
C27 C26 C25 116.2(9) . .
C28 C27 C26 111.0(14) . .
C30 C29 N3 115.6(5) . .
C29 C30 C31 109.3(7) . .
C32 C31 C30 112.9(12) . .
C34 C33 N4 116.6(5) . .
C33 C34 C35 109.4(6) . .
C36 C35 C34 114.1(7) . .
N4 C37 C38 116.1(5) . .
C39 C38 C37 110.7(6) . .
C40 C39 C38 112.9(7) . .
O14" C42" O14" 180.000(8) . 5_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O5 1.702(4) .
Mo1 O4 1.709(4) .
Mo1 O6 1.921(4) .
Mo1 O9 1.922(4) .
Mo1 O1 2.340(4) .
Mo1 O2 2.350(4) .
Mo2 O11 1.703(5) .
Mo2 O12 1.706(4) .
Mo2 O9 1.920(4) .
Mo2 O10 1.924(4) .
Mo2 O3 2.312(4) .
Mo2 O1 2.426(4) .
Mo3 O7 1.696(5) .
Mo3 O8 1.712(4) .
Mo3 O10 1.919(4) 7_566
Mo3 O6 1.924(4) .
Mo3 O3 2.327(4) 7_566
Mo3 O2 2.422(4) .
Mn O1 1.926(4) 7_566
Mn O1 1.926(4) .
Mn O2 1.947(4) 7_566
Mn O2 1.947(4) .
Mn O3 2.099(4) .
Mn O3 2.099(4) 7_566
O1 C2 1.438(7) .
O2 C3 1.435(7) .
O3 C4 1.430(7) .
O3 Mo3 2.327(4) 7_566
O10 Mo3 1.919(4) 7_566
N1 C5 1.229(9) .
N1 C1 1.474(8) .
N2 C16 1.348(11) .
N2 C12 1.350(9) .
N3 C25 1.504(9) .
N3 C17 1.522(8) .
N3 C21 1.526(9) .
N3 C29 1.534(8) .
N4 C33 1.519(8) 2
N4 C33 1.519(8) .
N4 C37 1.522(8) .
N4 C37 1.522(8) 2
C1 C2 1.541(9) .
C1 C4 1.546(8) 7_566
C1 C3 1.553(8) 7_566
C3 C1 1.553(8) 7_566
C4 C1 1.546(8) 7_566
C5 C6 1.491(10) .
C6 C11 1.370(11) .
C6 C7 1.413(10) .
C7 C8 1.364(10) .
C8 C9 1.411(10) .
C9 C10 1.386(11) .
C9 C12 1.482(10) .
C10 C11 1.399(12) .
C12 C13 1.383(10) .
C13 C14 1.369(10) .
C14 C15 1.371(10) .
C15 C16 1.366(12) .
C17 C18 1.538(10) .
C18 C19 1.541(10) .
C19 C20 1.455(12) .
C21 C22 1.504(11) .
C22 C23 1.519(13) .
C23 C24 1.507(14) .
C25 C26 1.538(11) .
C26 C27 1.486(19) .
C27 C28 1.43(2) .
C29 C30 1.521(10) .
C30 C31 1.548(11) .
C31 C32 1.414(16) .
C33 C34 1.518(10) .
C34 C35 1.531(10) .
C35 C36 1.507(11) .
C37 C38 1.529(10) .
C38 C39 1.514(10) .
C39 C40 1.500(13) .
O13 C41 1.49(2) .
C28' C27' 1.37(4) .
O14 C42 1.504(18) .
O14' C42' 1.439(18) .
O14" C42" 1.417(16) .
C42" O14" 1.417(16) 5_766
O15 C43 1.492(19) .
