#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:44:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180446 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/15/7211570.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_7211570
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            'C84 H140 Mn Mo6 N5 O24'
_chemical_formula_weight         2234.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.349(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8970(4)
_cell_length_b                   13.9137(4)
_cell_length_c                   24.7439(7)
_cell_measurement_reflns_used    31056
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      1.51
_cell_volume                     5086.6(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30648
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.93
_refine_diff_density_min         -1.24
_refine_diff_density_rms         0.18
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         9434
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0672
_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)+(0.1003P)²+42.2865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                7135
_reflns_number_total             9434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910434h.txt
_cod_data_source_block           ys20301
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7211570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.03397(4) 0.44325(5) 0.37248(2) 0.02630(19) Uani 1 1 d . . .
Mo2 Mo -0.14916(4) 0.35998(5) 0.42370(3) 0.02849(19) Uani 1 1 d . . .
Mo3 Mo 0.18141(4) 0.58596(5) 0.44801(2) 0.02759(19) Uani 1 1 d . . .
Mn Mn 0.0000 0.5000 0.5000 0.0191(3) Uani 1 2 d S . .
O1 O 0.0535(3) 0.6249(3) 0.49218(19) 0.0251(10) Uani 1 1 d . . .
O2 O -0.1726(4) 0.2431(4) 0.4365(2) 0.0420(14) Uani 1 1 d . . .
O3 O -0.2141(3) 0.4253(4) 0.4743(2) 0.0294(11) Uani 1 1 d . . .
O4 O -0.2163(4) 0.3874(4) 0.3647(2) 0.0416(14) Uani 1 1 d . . .
O5 O -0.0325(3) 0.3406(3) 0.3997(2) 0.0292(11) Uani 1 1 d . . .
O6 O -0.0729(3) 0.5071(3) 0.42618(19) 0.0251(10) Uani 1 1 d . . .
O7 O 0.2006(4) 0.7033(4) 0.4371(2) 0.0451(15) Uani 1 1 d . . .
O8 O -0.0324(4) 0.4706(4) 0.3131(2) 0.0361(13) Uani 1 1 d . . .
O9 O 0.1020(3) 0.4453(3) 0.46330(19) 0.0256(11) Uani 1 1 d . . .
O10 O 0.1219(4) 0.3793(4) 0.3539(2) 0.0375(13) Uani 1 1 d . . .
O11 O 0.0868(3) 0.5674(4) 0.38843(19) 0.0282(11) Uani 1 1 d . . .
O12 O 0.2699(4) 0.5248(5) 0.4273(2) 0.0446(15) Uani 1 1 d . . .
N1 N -0.1497(5) 0.7630(5) 0.4423(3) 0.0351(15) Uani 1 1 d . . .
N2 N 0.1042(5) 0.6766(6) 0.2434(3) 0.055(2) Uani 1 1 d D . .
N3 N 0.4929(10) 0.3586(10) 0.4797(6) 0.047(4) Uiso 0.50 1 d PD . .
C1 C -0.1063(5) 0.6710(5) 0.4600(3) 0.0295(16) Uani 1 1 d . . .
C2 C 0.1459(5) 0.3630(5) 0.4890(3) 0.0301(16) Uani 1 1 d . . .
H2A H 0.2108 0.3782 0.4992 0.036 Uiso 1 1 calc R . .
H2B H 0.1419 0.3097 0.4623 0.036 Uiso 1 1 calc R . .
C3 C -0.0068(5) 0.7014(5) 0.4725(3) 0.0309(16) Uani 1 1 d . . .
H3A H 0.0132 0.7282 0.4390 0.037 Uiso 1 1 calc R . .
H3B H -0.0022 0.7532 0.5002 0.037 Uiso 1 1 calc R . .
C4 C -0.1194(5) 0.5961(6) 0.4131(3) 0.0325(17) Uani 1 1 d . . .
H4A H -0.1848 0.5828 0.4039 0.039 Uiso 1 1 calc R . .
H4B H -0.0974 0.6241 0.3804 0.039 Uiso 1 1 calc R . .
C5 C -0.2292(6) 0.7678(6) 0.4225(4) 0.042(2) Uani 1 1 d . . .
H5 H -0.2634 0.7102 0.4171 0.050 Uiso 1 1 calc R . .
C6 C -0.2737(6) 0.8607(6) 0.4068(4) 0.0392(19) Uani 1 1 d . . .
C7 C -0.2272(6) 0.9463(6) 0.4192(4) 0.047(2) Uani 1 1 d . . .
H7 H -0.1685 0.9443 0.4394 0.056 Uiso 1 1 calc R . .
C8 C -0.2647(6) 1.0342(6) 0.4029(4) 0.047(2) Uani 1 1 d . . .
H8 H -0.2334 1.0924 0.4124 0.057 Uiso 1 1 calc R . .
C9 C -0.3489(6) 1.0349(6) 0.3723(3) 0.0371(18) Uani 1 1 d . . .
C10 C -0.3970(6) 0.9497(6) 0.3596(4) 0.041(2) Uani 1 1 d . . .
C11 C -0.3604(6) 0.8629(7) 0.3769(4) 0.045(2) Uani 1 1 d . . .
H11 H -0.3932 0.8050 0.3688 0.054 Uiso 1 1 calc R . .
C12 C -0.4008(6) 1.1156(6) 0.3450(3) 0.0389(19) Uani 1 1 d . . .
C13 C -0.3794(7) 1.2109(7) 0.3417(4) 0.048(2) Uani 1 1 d . . .
H13 H -0.3251 1.2354 0.3612 0.058 Uiso 1 1 calc R . .
C14 C -0.4380(8) 1.2712(7) 0.3096(4) 0.058(3) Uani 1 1 d . . .
H14 H -0.4238 1.3374 0.3071 0.070 Uiso 1 1 calc R . .
C15 C -0.5175(8) 1.2355(8) 0.2812(5) 0.067(3) Uani 1 1 d . . .
H15 H -0.5563 1.2776 0.2588 0.081 Uiso 1 1 calc R . .
C16 C -0.5410(7) 1.1395(9) 0.2847(5) 0.067(3) Uani 1 1 d . . .
H16 H -0.5965 1.1159 0.2663 0.081 Uiso 1 1 calc R . .
C17 C -0.4802(6) 1.0778(7) 0.3166(4) 0.048(2) Uani 1 1 d . . .
C18 C -0.4863(7) 0.9706(7) 0.3246(5) 0.058(3) Uani 1 1 d . . .
H18A H -0.4910 0.9358 0.2895 0.069 Uiso 1 1 calc R . .
H18B H -0.5385 0.9534 0.3437 0.069 Uiso 1 1 calc R . .
C19 C 0.1581(8) 0.5937(10) 0.2698(5) 0.087(5) Uani 1 1 d D . .
H19A H 0.1160 0.5392 0.2720 0.104 Uiso 1 1 calc R . .
H19B H 0.1808 0.6127 0.3076 0.104 Uiso 1 1 calc R . .
C20 C 0.2382(12) 0.5569(13) 0.2434(8) 0.135(7) Uiso 1 1 d D . .
H20A H 0.2846 0.6081 0.2452 0.162 Uiso 1 1 calc R . .
H20B H 0.2179 0.5436 0.2045 0.162 Uiso 1 1 calc R . .
C21 C 0.2847(12) 0.4602(12) 0.2714(8) 0.126(6) Uiso 1 1 d D . .
H21A H 0.2459 0.4238 0.2939 0.151 Uiso 1 1 calc R . .
H21B H 0.3125 0.4176 0.2462 0.151 Uiso 1 1 calc R . .
C22 C 0.3462(13) 0.5252(15) 0.3014(8) 0.140(7) Uiso 1 1 d D . .
H22A H 0.3284 0.5914 0.2917 0.211 Uiso 1 1 calc R . .
H22B H 0.4075 0.5135 0.2926 0.211 Uiso 1 1 calc R . .
H22C H 0.3449 0.5155 0.3405 0.211 Uiso 1 1 calc R . .
C23 C 0.1594(7) 0.7676(8) 0.2473(4) 0.065(3) Uiso 1 1 d D . .
H23A H 0.2115 0.7589 0.2266 0.078 Uiso 1 1 calc R . .
H23B H 0.1218 0.8204 0.2298 0.078 Uiso 1 1 calc R . .
C24 C 0.1945(10) 0.7968(12) 0.3047(6) 0.103(5) Uiso 1 1 d D . .
H24A H 0.1462 0.8300 0.3216 0.124 Uiso 1 1 calc R . .
H24B H 0.2131 0.7391 0.3268 0.124 Uiso 1 1 calc R . .
C25 C 0.2742(13) 0.8629(13) 0.3036(9) 0.099(6) Uiso 0.70 1 d PD . .
H25A H 0.3063 0.8729 0.3407 0.119 Uiso 0.70 1 calc PR . .
H25B H 0.3173 0.8364 0.2801 0.119 Uiso 0.70 1 calc PR . .
C26 C 0.2351(13) 0.9517(13) 0.2814(8) 0.131(6) Uiso 1 1 d D . .
H26A H 0.2127 0.9428 0.2427 0.197 Uiso 1 1 calc R . .
H26B H 0.2813 1.0023 0.2853 0.197 Uiso 1 1 calc R . .
H26C H 0.1848 0.9703 0.3012 0.197 Uiso 1 1 calc R . .
C27 C 0.0762(7) 0.6587(7) 0.1835(4) 0.052(2) Uiso 1 1 d D . .
H27A H 0.0397 0.7145 0.1687 0.063 Uiso 1 1 calc R . .
H27B H 0.1317 0.6578 0.1654 0.063 Uiso 1 1 calc R . .
C28 C 0.0233(9) 0.5693(9) 0.1667(5) 0.078(3) Uiso 1 1 d D . .
H28A H -0.0327 0.5683 0.1843 0.094 Uiso 1 1 calc R . .
H28B H 0.0597 0.5121 0.1793 0.094 Uiso 1 1 calc R . .
C29 C -0.0008(9) 0.5650(9) 0.1059(5) 0.078(3) Uiso 1 1 d D . .
H29A H 0.0552 0.5736 0.0887 0.093 Uiso 1 1 calc R . .
H29B H -0.0415 0.6195 0.0943 0.093 Uiso 1 1 calc R . .
C30 C -0.0467(11) 0.4723(11) 0.0844(7) 0.107(5) Uiso 1 1 d D . .
H30A H -0.0068 0.4177 0.0951 0.161 Uiso 1 1 calc R . .
H30B H -0.0590 0.4753 0.0446 0.161 Uiso 1 1 calc R . .
H30C H -0.1037 0.4644 0.0997 0.161 Uiso 1 1 calc R . .
C31 C 0.0234(6) 0.6871(7) 0.2743(4) 0.052(2) Uiso 1 1 d D . .
H31A H 0.0454 0.6901 0.3138 0.062 Uiso 1 1 calc R . .
H31B H -0.0146 0.6288 0.2680 0.062 Uiso 1 1 calc R . .
C32 C -0.0358(7) 0.7751(8) 0.2591(5) 0.071(3) Uiso 1 1 d D . .
H32A H 0.0013 0.8340 0.2652 0.086 Uiso 1 1 calc R . .
H32B H -0.0598 0.7720 0.2199 0.086 Uiso 1 1 calc R . .
C33 C -0.1143(7) 0.7800(8) 0.2928(5) 0.069(3) Uiso 1 1 d D . .
H33A H -0.0911 0.7709 0.3318 0.083 Uiso 1 1 calc R . .
H33B H -0.1426 0.8445 0.2887 0.083 Uiso 1 1 calc R . .
C34 C -0.1829(8) 0.7067(9) 0.2761(5) 0.078(3) Uiso 1 1 d D . .
H34A H -0.2058 0.7152 0.2375 0.117 Uiso 1 1 calc R . .
H34B H -0.2330 0.7131 0.2980 0.117 Uiso 1 1 calc R . .
H34C H -0.1558 0.6427 0.2817 0.117 Uiso 1 1 calc R . .
C35 C 0.5449(18) 0.2830(18) 0.5183(10) 0.098(9) Uiso 0.50 1 d PD A 1
C36 C 0.6054(11) 0.2185(12) 0.4913(7) 0.107(5) Uiso 1 1 d D A 1
C37 C 0.620(2) 0.1381(19) 0.5314(11) 0.076(8) Uiso 0.40 1 d PD A 1
C38 C 0.699(2) 0.078(3) 0.5382(17) 0.102(12) Uiso 0.40 1 d PD A 1
C39 C 0.4279(18) 0.303(2) 0.4376(10) 0.047(7) Uiso 0.30 1 d PD A 1
C40 C 0.372(2) 0.233(3) 0.4684(12) 0.084(14) Uiso 0.30 1 d PD A 1
C41 C 0.3100(11) 0.2194(12) 0.4176(7) 0.038(4) Uiso 0.50 1 d PD A 1
C42 C 0.257(3) 0.146(3) 0.3865(16) 0.079(12) Uiso 0.30 1 d PD A 1
C43 C 0.5673(17) 0.410(2) 0.4583(11) 0.077(8) Uiso 0.40 1 d PD A 1
C44 C 0.5568(14) 0.4758(15) 0.4117(8) 0.077(6) Uiso 0.60 1 d PD A 1
C45 C 0.6061(13) 0.5350(14) 0.3766(8) 0.055(5) Uiso 0.50 1 d PD A 1
C46 C 0.569(3) 0.606(3) 0.3396(17) 0.093(14) Uiso 0.30 1 d PD A 1
C47 C 0.357(2) 0.234(2) 0.4439(11) 0.038(6) Uiso 0.30 1 d PD B 2
C48 C 0.3897(18) 0.275(2) 0.5016(10) 0.037(6) Uiso 0.30 1 d PD B 2
C40' C 0.344(2) 0.308(3) 0.3964(15) 0.059(9) Uiso 0.30 1 d P C 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
O10 Mo1 O8 105.4(3) . .
O10 Mo1 O5 99.0(2) . .
O8 Mo1 O5 101.6(2) . .
O10 Mo1 O11 102.6(2) . .
O8 Mo1 O11 98.8(2) . .
O5 Mo1 O11 145.0(2) . .
O10 Mo1 O9 90.7(2) . .
O8 Mo1 O9 162.7(2) . .
O5 Mo1 O9 81.44(19) . .
O11 Mo1 O9 71.11(18) . .
O10 Mo1 O6 161.0(2) . .
O8 Mo1 O6 92.4(2) . .
O5 Mo1 O6 70.54(18) . .
O11 Mo1 O6 80.49(19) . .
O9 Mo1 O6 72.38(17) . .
O2 Mo2 O4 105.1(3) . .
O2 Mo2 O3 101.6(2) . .
O4 Mo2 O3 99.5(2) . .
O2 Mo2 O5 97.9(2) . .
O4 Mo2 O5 102.7(2) . .
O3 Mo2 O5 145.3(2) . .
O2 Mo2 O6 160.5(2) . .
O4 Mo2 O6 93.2(2) . .
O3 Mo2 O6 81.44(19) . .
O5 Mo2 O6 71.08(18) . .
O2 Mo2 O1 92.1(2) . 3_566
O4 Mo2 O1 162.0(2) . 3_566
O3 Mo2 O1 71.40(19) . 3_566
O5 Mo2 O1 79.56(19) . 3_566
O6 Mo2 O1 70.39(16) . 3_566
O7 Mo3 O12 106.4(3) . .
O7 Mo3 O11 97.5(3) . .
O12 Mo3 O11 102.8(2) . .
O7 Mo3 O3 102.2(3) . 3_566
O12 Mo3 O3 98.8(2) . 3_566
O11 Mo3 O3 145.2(2) . 3_566
O7 Mo3 O9 159.2(2) . .
O12 Mo3 O9 93.3(3) . .
O11 Mo3 O9 71.09(18) . .
O3 Mo3 O9 80.76(19) 3_566 .
O7 Mo3 O1 90.9(2) . .
O12 Mo3 O1 161.7(2) . .
O11 Mo3 O1 80.27(19) . .
O3 Mo3 O1 71.05(19) 3_566 .
O9 Mo3 O1 70.43(16) . .
O1 Mn O1 180.000(1) . 3_566
O1 Mn O6 87.3(2) . 3_566
O1 Mn O6 92.67(19) 3_566 3_566
O1 Mn O6 92.67(19) . .
O1 Mn O6 87.3(2) 3_566 .
O6 Mn O6 180.000(1) 3_566 .
O1 Mn O9 87.16(19) . .
O1 Mn O9 92.84(19) 3_566 .
O6 Mn O9 92.31(19) 3_566 .
O6 Mn O9 87.69(19) . .
O1 Mn O9 92.84(19) . 3_566
O1 Mn O9 87.16(19) 3_566 3_566
O6 Mn O9 87.69(19) 3_566 3_566
O6 Mn O9 92.31(19) . 3_566
O9 Mn O9 180.000(1) . 3_566
C3 O1 Mn 116.9(4) . .
C3 O1 Mo2 120.6(4) . 3_566
Mn O1 Mo2 101.58(19) . 3_566
C3 O1 Mo3 121.1(4) . .
Mn O1 Mo3 101.90(19) . .
Mo2 O1 Mo3 89.79(17) 3_566 .
Mo2 O3 Mo3 122.1(3) . 3_566
Mo1 O5 Mo2 122.3(3) . .
C4 O6 Mn 115.9(4) . .
C4 O6 Mo2 122.0(4) . .
Mn O6 Mo2 100.70(19) . .
C4 O6 Mo1 122.4(4) . .
Mn O6 Mo1 99.67(19) . .
Mo2 O6 Mo1 90.92(16) . .
C2 O9 Mn 115.6(4) . .
C2 O9 Mo3 122.0(4) . .
Mn O9 Mo3 100.52(19) . .
C2 O9 Mo1 122.3(4) . .
Mn O9 Mo1 100.26(19) . .
Mo3 O9 Mo1 91.18(16) . .
Mo1 O11 Mo3 121.3(3) . .
C5 N1 C1 122.0(7) . .
C19 N2 C23 111.0(9) . .
C19 N2 C27 111.4(9) . .
C23 N2 C27 106.3(7) . .
C19 N2 C31 105.7(6) . .
C23 N2 C31 110.5(8) . .
C27 N2 C31 112.0(7) . .
C43 N3 C39 115.9(18) . .
C43 N3 C35 102.3(17) . .
C39 N3 C35 107.3(18) . .
N1 C1 C3 101.3(6) . .
N1 C1 C2 108.2(6) . 3_566
C3 C1 C2 112.4(6) . 3_566
N1 C1 C4 110.7(6) . .
C3 C1 C4 111.2(6) . .
C2 C1 C4 112.5(6) 3_566 .
O9 C2 C1 114.3(6) . 3_566
O1 C3 C1 114.2(6) . .
O6 C4 C1 113.6(6) . .
N1 C5 C6 122.0(8) . .
C7 C6 C11 119.8(8) . .
C7 C6 C5 119.7(8) . .
C11 C6 C5 120.5(8) . .
C8 C7 C6 121.3(8) . .
C9 C8 C7 118.2(8) . .
C8 C9 C10 121.4(8) . .
C8 C9 C12 129.9(8) . .
C10 C9 C12 108.6(7) . .
C11 C10 C9 120.2(8) . .
C11 C10 C18 129.1(8) . .
C9 C10 C18 110.6(8) . .
C10 C11 C6 119.1(8) . .
C13 C12 C17 121.4(8) . .
C13 C12 C9 130.7(9) . .
C17 C12 C9 107.7(8) . .
C12 C13 C14 119.1(10) . .
C13 C14 C15 120.6(10) . .
C16 C15 C14 121.2(10) . .
C15 C16 C17 118.1(11) . .
C12 C17 C16 119.5(9) . .
C12 C17 C18 111.5(8) . .
C16 C17 C18 129.0(10) . .
C17 C18 C10 101.6(8) . .
N2 C19 C20 118.5(10) . .
C19 C20 C21 114.2(14) . .
C22 C21 C20 84.6(14) . .
C24 C23 N2 114.0(10) . .
C25 C24 C23 109.0(14) . .
C26 C25 C24 104.4(16) . .
C28 C27 N2 118.5(8) . .
C27 C28 C29 111.1(10) . .
C28 C29 C30 115.0(11) . .
N2 C31 C32 115.1(8) . .
C33 C32 C31 111.1(9) . .
C34 C33 C32 111.7(10) . .
C36 C35 N3 114.5(17) . .
C35 C36 C37 101.6(17) . .
C38 C37 C36 124(3) . .
N3 C39 C40 108(2) . .
C41 C40 C39 88.7(18) . .
C42 C41 C40 141(3) . .
C44 C43 N3 125(2) . .
C43 C44 C45 144.0(19) . .
C46 C45 C44 127(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O10 1.695(5) .
Mo1 O8 1.706(5) .
Mo1 O5 1.909(5) .
Mo1 O11 1.919(5) .
Mo1 O9 2.344(5) .
Mo1 O6 2.373(5) .
Mo2 O2 1.701(6) .
Mo2 O4 1.704(6) .
Mo2 O3 1.907(5) .
Mo2 O5 1.926(5) .
Mo2 O6 2.338(5) .
Mo2 O1 2.377(5) 3_566
Mo3 O7 1.685(6) .
Mo3 O12 1.702(6) .
Mo3 O11 1.922(5) .
Mo3 O3 1.929(5) 3_566
Mo3 O9 2.343(5) .
Mo3 O1 2.378(5) .
Mn O1 1.931(5) .
Mn O1 1.931(5) 3_566
Mn O6 2.004(5) 3_566
Mn O6 2.004(5) .
Mn O9 2.016(5) .
Mn O9 2.016(5) 3_566
O1 C3 1.437(8) .
O1 Mo2 2.377(5) 3_566
O3 Mo3 1.929(5) 3_566
O6 C4 1.436(9) .
O9 C2 1.426(8) .
N1 C5 1.225(10) .
N1 C1 1.474(9) .
N2 C19 1.506(11) .
N2 C23 1.507(11) .
N2 C27 1.509(10) .
N2 C31 1.513(10) .
N3 C43 1.475(17) .
N3 C39 1.539(18) .
N3 C35 1.557(17) .
C1 C3 1.535(11) .
C1 C2 1.536(10) 3_566
C1 C4 1.552(11) .
C2 C1 1.536(10) 3_566
C5 C6 1.483(11) .
C6 C7 1.392(12) .
C6 C11 1.404(12) .
C7 C8 1.383(12) .
C8 C9 1.380(12) .
C9 C10 1.399(12) .
C9 C12 1.477(11) .
C10 C11 1.371(12) .
C10 C18 1.519(12) .
C12 C13 1.369(13) .
C12 C17 1.400(13) .
C13 C14 1.385(13) .
C14 C15 1.389(16) .
C15 C16 1.387(16) .
C16 C17 1.413(13) .
C17 C18 1.510(13) .
C19 C20 1.520(15) .
C20 C21 1.627(16) .
C21 C22 1.426(15) .
C23 C24 1.506(13) .
C24 C25 1.505(16) .
C25 C26 1.444(16) .
C27 C28 1.502(12) .
C28 C29 1.504(13) .
C29 C30 1.522(14) .
C31 C32 1.528(12) .
C32 C33 1.524(12) .
C33 C34 1.466(13) .
C35 C36 1.489(17) .
C36 C37 1.491(18) .
C37 C38 1.437(19) .
C39 C40 1.548(19) .
C40 C41 1.471(19) .
C41 C42 1.447(19) .
C43 C44 1.461(18) .
C44 C45 1.462(17) .
C45 C46 1.414(19) .
C47 C48 1.559(19) .
