#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210063.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_7210063
loop_
_publ_author_name
'Hutin, Marie'
'Yvon, Carine'
'Yan, Jun'
'Macdonell, Andrew'
'Long, De-Liang'
'Cronin, Leroy'
_publ_section_title
;
 Programming the assembly of carboxylic acid-functionalised hybrid
 polyoxometalates
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4422
_journal_paper_doi               10.1039/c3ce26816k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C77 H161 Mn Mo6 N8 O33'
_chemical_formula_weight         2357.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.1110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8569(2)
_cell_length_b                   27.1013(3)
_cell_length_c                   21.2905(2)
_cell_measurement_reflns_used    45480
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.96
_cell_volume                     10303.42(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Gemini Ultra A CCD'
_diffrn_measurement_method       'ω & π 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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            163257
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.9152
_exptl_absorpt_correction_T_min  0.7863
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.33
_refine_diff_density_min         -0.66
_refine_diff_density_rms         0.09
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         20213
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0408P)²+21.6133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                15887
_reflns_number_total             20213
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce26816k.txt
_cod_data_source_block           mh242
_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)/n
_cod_database_code               7210063
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.116229(18) 0.909316(11) 0.046802(14) 0.02493(8) Uani 1 1 d . . .
Mo2 Mo 0.100129(18) 0.938009(11) -0.106213(14) 0.02394(8) Uani 1 1 d . . .
Mo3 Mo 0.014831(18) 0.971265(12) 0.153381(14) 0.02592(8) Uani 1 1 d . . .
Mo4 Mo 0.918882(18) 0.588387(12) 0.911277(16) 0.02883(8) Uani 1 1 d . . .
Mo5 Mo 1.105844(17) 0.582937(11) 0.926008(15) 0.02572(8) Uani 1 1 d . . .
Mo6 Mo 0.812758(17) 0.503717(12) 0.984246(15) 0.02633(8) Uani 1 1 d . . .
Mn1 Mn 0.0000 1.0000 0.0000 0.01901(15) Uani 1 2 d S . .
Mn2 Mn 1.0000 0.5000 1.0000 0.01989(15) Uani 1 2 d S . .
O1 O 0.08406(14) 1.00315(9) -0.13810(11) 0.0255(5) Uani 1 1 d . . .
O2 O 0.19583(15) 0.93636(10) -0.11161(13) 0.0343(6) Uani 1 1 d . . .
O3 O 0.06780(16) 0.90324(9) -0.16682(12) 0.0344(6) Uani 1 1 d . . .
O4 O 0.08247(14) 0.89425(8) -0.03739(11) 0.0248(5) Uani 1 1 d . . .
O5 O 0.21057(15) 0.91290(10) 0.03603(13) 0.0356(6) Uani 1 1 d . . .
O6 O 0.10383(13) 0.98462(8) -0.01238(11) 0.0215(5) Uani 1 1 d . . .
O7 O -0.02085(13) 0.96351(8) -0.07639(11) 0.0232(5) Uani 1 1 d . . .
O8 O -0.00617(13) 0.93588(8) 0.05541(11) 0.0227(5) Uani 1 1 d . . .
O9 O 0.10133(16) 0.85344(10) 0.08142(12) 0.0358(6) Uani 1 1 d . . .
O10 O 0.10968(14) 0.95474(9) 0.11581(11) 0.0275(6) Uani 1 1 d . . .
O11 O -0.00859(17) 0.91989(11) 0.19503(13) 0.0409(7) Uani 1 1 d . . .
O12 O 0.04809(16) 1.01172(11) 0.20792(12) 0.0403(7) Uani 1 1 d . . .
O13 O 1.16452(13) 0.52429(9) 0.93440(12) 0.0263(5) Uani 1 1 d . . .
O14 O 1.11728(16) 0.59432(10) 0.84811(13) 0.0365(6) Uani 1 1 d . . .
O15 O 1.16078(14) 0.62533(10) 0.96401(13) 0.0340(6) Uani 1 1 d . . .
O16 O 0.93004(17) 0.59574(11) 0.83256(14) 0.0431(7) Uani 1 1 d . . .
O17 O 1.01068(14) 0.61370(9) 0.94396(12) 0.0279(6) Uani 1 1 d . . .
O18 O 1.07561(13) 0.54540(9) 1.02382(11) 0.0237(5) Uani 1 1 d . . .
O19 O 1.01145(13) 0.52484(9) 0.91184(11) 0.0250(5) Uani 1 1 d . . .
O20 O 0.85409(13) 0.53208(10) 0.90895(12) 0.0287(6) Uani 1 1 d . . .
O21 O 0.91570(13) 0.55095(9) 1.01122(11) 0.0263(5) Uani 1 1 d . . .
O22 O 0.76517(15) 0.45629(11) 0.95000(14) 0.0397(7) Uani 1 1 d . . .
O23 O 0.74697(15) 0.54575(11) 1.00626(14) 0.0406(7) Uani 1 1 d . . .
O24 O 0.85945(15) 0.63483(10) 0.93444(15) 0.0420(7) Uani 1 1 d . . .
O25 O 0.13118(15) 1.17562(10) 0.05866(14) 0.0393(7) Uani 1 1 d . . .
O26 O 0.21679(17) 1.28003(11) 0.04825(15) 0.0464(8) Uani 1 1 d . . .
H26 H 0.1879 1.3032 0.0581 0.070 Uiso 1 1 calc R . .
O27 O 0.21222(19) 1.26426(12) 0.15126(16) 0.0516(8) Uani 1 1 d . . .
O28 O 1.11899(16) 0.42176(11) 0.78690(13) 0.0409(7) Uani 1 1 d . . .
O29 O 1.15976(18) 0.41401(12) 0.63723(15) 0.0492(8) Uani 1 1 d . . .
H29 H 1.2061 0.4179 0.6325 0.074 Uiso 1 1 calc R . .
O30 O 1.19643(18) 0.34472(13) 0.68473(15) 0.0513(8) Uani 1 1 d . . .
O31 O 0.4972(5) 0.8517(4) 0.0060(4) 0.092(3) Uiso 0.50 1 d P . .
O32 O 0.8784(2) 0.33163(15) 0.8416(2) 0.0856(14) Uani 1 1 d . . .
O33 O 0.3331(2) 0.06775(14) 0.9840(2) 0.0714(11) Uani 1 1 d . . .
N1 N 0.18578(17) 1.10760(11) 0.01564(15) 0.0280(7) Uani 1 1 d . . .
H1 H 0.2293 1.0954 0.0041 0.034 Uiso 1 1 calc R . .
N2 N 1.01214(17) 0.39933(12) 0.83694(15) 0.0312(7) Uani 1 1 d . . .
H2 H 0.9730 0.3797 0.8344 0.037 Uiso 1 1 calc R . .
N3 N 0.7896(2) 0.11131(14) 0.73338(17) 0.0466(10) Uani 1 1 d . . .
N4 N 0.9052(2) 0.24494(12) 0.09668(19) 0.0468(10) Uani 1 1 d . D .
N5 N 0.16359(17) -0.00562(12) 0.68108(14) 0.0319(7) Uani 1 1 d . . .
N6 N 0.5531(5) 0.7996(3) 0.0718(4) 0.060(2) Uiso 0.50 1 d P . .
N7 N 0.7563(2) 0.32731(17) 0.8675(2) 0.0628(12) Uani 1 1 d . . .
N8 N 0.3748(3) -0.00375(17) 1.0257(2) 0.0736(14) Uani 1 1 d . . .
C1 C 0.1209(2) 1.07443(13) 0.01103(17) 0.0251(8) Uani 1 1 d . . .
C2 C 0.1566(2) 1.02437(13) -0.00648(18) 0.0269(8) Uani 1 1 d . . .
H2A H 0.1835 1.0281 -0.0468 0.032 Uiso 1 1 calc R . .
H2B H 0.1939 1.0155 0.0260 0.032 Uiso 1 1 calc R . .
C3 C -0.0823(2) 0.92858(13) -0.07542(17) 0.0275(8) Uani 1 1 d . . .
H3A H -0.0631 0.8955 -0.0868 0.033 Uiso 1 1 calc R . .
H3B H -0.1197 0.9383 -0.1075 0.033 Uiso 1 1 calc R . .
C4 C -0.0695(2) 0.90523(13) 0.04141(17) 0.0256(8) Uani 1 1 d . . .
H4A H -0.0995 0.9011 0.0801 0.031 Uiso 1 1 calc R . .
H4B H -0.0513 0.8722 0.0287 0.031 Uiso 1 1 calc R . .
C5 C 0.1855(2) 1.15485(14) 0.03581(19) 0.0324(9) Uani 1 1 d . . .
C6 C 0.2593(2) 1.18192(15) 0.0261(2) 0.0395(10) Uani 1 1 d . . .
H6A H 0.2536 1.2053 -0.0093 0.047 Uiso 1 1 calc R . .
H6B H 0.2983 1.1577 0.0144 0.047 Uiso 1 1 calc R . .
C7 C 0.2855(2) 1.21046(16) 0.0843(2) 0.0432(11) Uani 1 1 d . . .
C8 C 0.2329(2) 1.25330(15) 0.0993(2) 0.0394(10) Uani 1 1 d . . .
C9 C 0.2921(3) 1.17646(19) 0.1404(3) 0.0650(15) Uani 1 1 d . . .
H9A H 0.3161 1.1941 0.1752 0.097 Uiso 1 1 calc R . .
H9B H 0.3224 1.1477 0.1291 0.097 Uiso 1 1 calc R . .
H9C H 0.2420 1.1656 0.1532 0.097 Uiso 1 1 calc R . .
C10 C 0.3619(3) 1.23368(19) 0.0691(3) 0.0615(15) Uani 1 1 d . . .
H10A H 0.3567 1.2560 0.0331 0.092 Uiso 1 1 calc R . .
H10B H 0.3979 1.2076 0.0589 0.092 Uiso 1 1 calc R . .
H10C H 0.3800 1.2523 0.1056 0.092 Uiso 1 1 calc R . .
C11 C 1.0136(2) 0.43476(13) 0.88961(17) 0.0266(8) Uani 1 1 d . . .
C12 C 1.0152(2) 0.48787(14) 0.86318(18) 0.0292(8) Uani 1 1 d . . .
H12A H 1.0618 0.4926 0.8388 0.035 Uiso 1 1 calc R . .
H12B H 0.9724 0.4923 0.8341 0.035 Uiso 1 1 calc R . .
C13 C 1.0612(2) 0.57606(14) 1.07720(18) 0.0293(8) Uani 1 1 d . . .
H13A H 1.0614 0.6110 1.0635 0.035 Uiso 1 1 calc R . .
H13B H 1.1025 0.5718 1.1078 0.035 Uiso 1 1 calc R . .
C14 C 0.9186(2) 0.57828(14) 1.06897(17) 0.0280(8) Uani 1 1 d . . .
H14A H 0.8722 0.5719 1.0930 0.034 Uiso 1 1 calc R . .
H14B H 0.9202 0.6140 1.0591 0.034 Uiso 1 1 calc R . .
C15 C 1.0646(2) 0.39413(15) 0.79262(19) 0.0358(9) Uani 1 1 d . . .
C16 C 1.0539(3) 0.34949(17) 0.7499(2) 0.0468(11) Uani 1 1 d . . .
H16A H 1.0902 0.3235 0.7620 0.056 Uiso 1 1 calc R . .
H16B H 1.0029 0.3361 0.7560 0.056 Uiso 1 1 calc R . .
C17 C 1.0647(3) 0.36220(19) 0.6811(2) 0.0485(12) Uani 1 1 d . . .
C18 C 1.1474(3) 0.37304(17) 0.66931(19) 0.0408(10) Uani 1 1 d . . .
C19 C 1.0460(3) 0.3155(2) 0.6424(3) 0.0742(19) Uani 1 1 d . . .
H19A H 1.0512 0.3228 0.5975 0.111 Uiso 1 1 calc R . .
H19B H 0.9944 0.3052 0.6511 0.111 Uiso 1 1 calc R . .
H19C H 1.0804 0.2889 0.6540 0.111 Uiso 1 1 calc R . .
C20 C 1.0131(3) 0.4047(2) 0.6619(3) 0.0671(16) Uani 1 1 d . . .
H20A H 1.0304 0.4353 0.6817 0.101 Uiso 1 1 calc R . .
H20B H 0.9619 0.3976 0.6756 0.101 Uiso 1 1 calc R . .
H20C H 1.0140 0.4085 0.6161 0.101 Uiso 1 1 calc R . .
C21 C 0.8551(3) 0.13793(17) 0.7643(2) 0.0482(12) Uani 1 1 d . A .
H21A H 0.8518 0.1328 0.8103 0.058 Uiso 1 1 calc R . .
H21B H 0.9021 0.1223 0.7498 0.058 Uiso 1 1 calc R . .
C22 C 0.8602(3) 0.1930(2) 0.7520(3) 0.0704(17) Uani 1 1 d . . .
H22A H 0.8163 0.2097 0.7708 0.084 Uiso 1 1 calc R A .
H22B H 0.8592 0.1990 0.7062 0.084 Uiso 1 1 calc R . .
C23 C 0.9316(3) 0.2147(2) 0.7796(3) 0.0619(14) Uani 1 1 d . A .
H23A H 0.9275 0.2511 0.7797 0.074 Uiso 1 1 calc R . .
H23B H 0.9368 0.2036 0.8237 0.074 Uiso 1 1 calc R . .
C24 C 1.0000(4) 0.2003(2) 0.7443(3) 0.0802(18) Uani 1 1 d . . .
H24A H 1.0085 0.1648 0.7491 0.120 Uiso 1 1 calc R A .
H24B H 1.0432 0.2185 0.7609 0.120 Uiso 1 1 calc R . .
H24C H 0.9933 0.2082 0.6998 0.120 Uiso 1 1 calc R . .
C25 C 0.7918(3) 0.11635(19) 0.6628(2) 0.0504(12) Uani 1 1 d . A .
H25A H 0.7468 0.1000 0.6453 0.060 Uiso 1 1 calc R . .
H25B H 0.7882 0.1519 0.6523 0.060 Uiso 1 1 calc R . .
C26 C 0.8596(4) 0.0956(2) 0.6304(3) 0.0779(18) Uani 1 1 d . . .
H26A H 0.8536 0.0595 0.6252 0.093 Uiso 1 1 calc R A .
H26B H 0.9046 0.1015 0.6566 0.093 Uiso 1 1 calc R . .
C27 C 0.8704(3) 0.1195(2) 0.5659(3) 0.0638(15) Uani 1 1 d . A .
H27A H 0.8228 0.1172 0.5421 0.077 Uiso 1 1 calc R . .
H27B H 0.8818 0.1550 0.5719 0.077 Uiso 1 1 calc R . .
C28 C 0.9301(4) 0.0971(3) 0.5288(4) 0.104(2) Uiso 1 1 d . . .
H28A H 0.9768 0.0974 0.5530 0.155 Uiso 1 1 calc R A .
H28B H 0.9369 0.1159 0.4899 0.155 Uiso 1 1 calc R . .
H28C H 0.9166 0.0630 0.5185 0.155 Uiso 1 1 calc R . .
C29 C 0.7964(3) 0.05728(18) 0.7527(3) 0.0608(15) Uani 1 1 d . A .
H29A H 0.8441 0.0442 0.7359 0.073 Uiso 1 1 calc R . .
H29B H 0.7993 0.0556 0.7991 0.073 Uiso 1 1 calc R . .
C30 C 0.7334(4) 0.02408(19) 0.7310(3) 0.0734(18) Uani 1 1 d . . .
H30A H 0.7297 0.0249 0.6846 0.088 Uiso 1 1 calc R A .
H30B H 0.6853 0.0357 0.7486 0.088 Uiso 1 1 calc R . .
C31 C 0.7494(4) -0.0287(2) 0.7532(4) 0.096(2) Uani 1 1 d . A .
H31A H 0.7982 -0.0395 0.7360 0.115 Uiso 1 1 calc R . .
H31B H 0.7536 -0.0288 0.7996 0.115 Uiso 1 1 calc R . .
C32 C 0.6946(6) -0.0625(4) 0.7353(5) 0.098(3) Uiso 0.70 1 d P . .
H32A H 0.6466 -0.0532 0.7542 0.146 Uiso 0.70 1 calc PR A .
H32B H 0.7088 -0.0955 0.7495 0.146 Uiso 0.70 1 calc PR . .
H32C H 0.6897 -0.0624 0.6894 0.146 Uiso 0.70 1 calc PR . .
C33 C 0.7152(3) 0.13362(19) 0.7534(2) 0.0520(12) Uani 1 1 d D A 1
H33A H 0.7131 0.1682 0.7384 0.062 Uiso 1 1 calc R A 1
H33B H 0.6743 0.1153 0.7324 0.062 Uiso 1 1 calc R A 1
C34 C 0.7011(3) 0.1333(2) 0.8233(3) 0.0718(16) Uani 1 1 d D A 1
H34A H 0.7440 0.1489 0.8451 0.086 Uiso 1 1 calc R A 1
H34B H 0.6977 0.0987 0.8380 0.086 Uiso 1 1 calc R A 1
C35' C 0.6173(15) 0.1333(9) 0.8288(12) 0.086(7) Uiso 0.30 1 d PD B 2
C35 C 0.6296(5) 0.1603(4) 0.8410(5) 0.085(3) Uiso 0.70 1 d PD A 1
H35A H 0.6326 0.1945 0.8245 0.102 Uiso 1 1 calc R A 1
H35B H 0.6269 0.1625 0.8874 0.102 Uiso 1 1 calc R A 1
C36 C 0.5558(9) 0.1362(6) 0.8163(8) 0.130(6) Uiso 0.55 1 d PD A 1
H36A H 0.5432 0.1502 0.7752 0.195 Uiso 1 1 calc R A 1
H36B H 0.5151 0.1429 0.8459 0.195 Uiso 1 1 calc R A 1
H36C H 0.5629 0.1005 0.8124 0.195 Uiso 1 1 calc R A 1
C36' C 0.5919(13) 0.1841(8) 0.8045(11) 0.138(8) Uiso 0.45 1 d PD B 2
C37 C 0.8692(3) 0.28298(15) 0.1392(2) 0.0471(11) Uani 1 1 d . . .
H37A H 0.9094 0.3036 0.1576 0.056 Uiso 1 1 calc R . .
H37B H 0.8375 0.3048 0.1130 0.056 Uiso 1 1 calc R . .
C38 C 0.8217(3) 0.26300(18) 0.1922(3) 0.0613(14) Uani 1 1 d . . .
H38A H 0.8536 0.2441 0.2217 0.074 Uiso 1 1 calc R . .
H38B H 0.7832 0.2404 0.1751 0.074 Uiso 1 1 calc R . .
C39 C 0.7840(4) 0.3052(2) 0.2267(3) 0.0784(18) Uani 1 1 d . . .
H39A H 0.8229 0.3265 0.2457 0.094 Uiso 1 1 calc R . .
H39B H 0.7555 0.3254 0.1962 0.094 Uiso 1 1 calc R . .
C40 C 0.7312(4) 0.2877(3) 0.2779(4) 0.105(2) Uiso 1 1 d . . .
H40A H 0.6962 0.2634 0.2604 0.158 Uiso 1 1 calc R . .
H40B H 0.7030 0.3159 0.2944 0.158 Uiso 1 1 calc R . .
H40C H 0.7602 0.2726 0.3119 0.158 Uiso 1 1 calc R . .
C41 C 0.8459(3) 0.21401(17) 0.0637(3) 0.0604(15) Uani 1 1 d . . .
H41A H 0.8154 0.1971 0.0960 0.072 Uiso 1 1 calc R C 1
H41B H 0.8713 0.1882 0.0386 0.072 Uiso 1 1 calc R C 1
C42 C 0.7938(4) 0.2430(2) 0.0208(4) 0.114(3) Uani 1 1 d . D 1
H42A H 0.7632 0.2656 0.0467 0.137 Uiso 1 1 calc R D 1
H42B H 0.8245 0.2635 -0.0078 0.137 Uiso 1 1 calc R D 1
C43 C 0.7419(4) 0.2109(3) -0.0184(4) 0.094(2) Uiso 1 1 d . D 1
H43A H 0.7130 0.2313 -0.0485 0.113 Uiso 1 1 calc R D 1
H43B H 0.7707 0.1859 -0.0421 0.113 Uiso 1 1 calc R D 1
C44' C 0.6496(17) 0.2170(12) -0.0099(14) 0.069(8) Uiso 0.20 1 d P E 2
C44 C 0.6971(4) 0.1897(3) 0.0223(4) 0.076(2) Uiso 0.80 1 d P D 1
H44A H 0.7244 0.1637 0.0448 0.114 Uiso 1 1 calc R D 1
H44B H 0.6543 0.1751 0.0001 0.114 Uiso 1 1 calc R D 1
H44C H 0.6791 0.2143 0.0524 0.114 Uiso 1 1 calc R D 1
C45 C 0.9515(3) 0.27341(15) 0.0492(2) 0.0476(12) Uani 1 1 d . . .
H45A H 0.9181 0.2970 0.0274 0.057 Uiso 1 1 calc R D .
H45B H 0.9893 0.2930 0.0724 0.057 Uiso 1 1 calc R . .
C46 C 0.9919(3) 0.24301(17) 0.0000(2) 0.0514(12) Uani 1 1 d . D .
H46A H 0.9551 0.2233 -0.0241 0.062 Uiso 1 1 calc R . .
H46B H 1.0271 0.2200 0.0208 0.062 Uiso 1 1 calc R . .
C47 C 1.0347(3) 0.27657(19) -0.0443(2) 0.0594(14) Uani 1 1 d . . .
H47A H 0.9984 0.2966 -0.0686 0.071 Uiso 1 1 calc R D .
H47B H 1.0658 0.2995 -0.0192 0.071 Uiso 1 1 calc R . .
C48 C 1.0845(3) 0.2490(2) -0.0896(3) 0.0678(15) Uani 1 1 d . D .
H48A H 1.1238 0.2317 -0.0662 0.102 Uiso 1 1 calc R . .
H48B H 1.1075 0.2725 -0.1189 0.102 Uiso 1 1 calc R . .
H48C H 1.0546 0.2250 -0.1132 0.102 Uiso 1 1 calc R . .
C49 C 0.9541(3) 0.20938(15) 0.1331(2) 0.0445(11) Uani 1 1 d . . .
H49A H 0.9223 0.1919 0.1640 0.053 Uiso 1 1 calc R D .
H49B H 0.9738 0.1844 0.1035 0.053 Uiso 1 1 calc R . .
C50 C 1.0192(3) 0.23213(18) 0.1678(2) 0.0532(12) Uani 1 1 d . D .
H50A H 1.0011 0.2597 0.1942 0.064 Uiso 1 1 calc R . .
H50B H 1.0554 0.2457 0.1371 0.064 Uiso 1 1 calc R . .
C51 C 1.0580(3) 0.1941(2) 0.2089(2) 0.0600(14) Uani 1 1 d . . .
H51A H 1.1073 0.2073 0.2222 0.072 Uiso 1 1 calc R D .
H51B H 1.0672 0.1640 0.1838 0.072 Uiso 1 1 calc R . .
C52 C 1.0135(4) 0.1803(2) 0.2671(3) 0.0788(18) Uani 1 1 d . D .
H52A H 1.0040 0.2099 0.2922 0.118 Uiso 1 1 calc R . .
H52B H 1.0421 0.1565 0.2922 0.118 Uiso 1 1 calc R . .
H52C H 0.9657 0.1655 0.2545 0.118 Uiso 1 1 calc R . .
C53 C 0.2051(2) -0.05139(16) 0.65804(19) 0.0363(9) Uani 1 1 d . F .
H53A H 0.1877 -0.0589 0.6149 0.044 Uiso 1 1 calc R . .
H53B H 0.2591 -0.0435 0.6556 0.044 Uiso 1 1 calc R . .
C54 C 0.1958(3) -0.09749(18) 0.6979(2) 0.0513(12) Uani 1 1 d . . .
H54A H 0.1418 -0.1040 0.7045 0.062 Uiso 1 1 calc R F .
H54B H 0.2193 -0.0922 0.7395 0.062 Uiso 1 1 calc R . .
C55 C 0.2318(3) -0.14216(19) 0.6661(3) 0.0591(13) Uani 1 1 d . F .
H55A H 0.2849 -0.1342 0.6573 0.071 Uiso 1 1 calc R . .
H55B H 0.2312 -0.1701 0.6960 0.071 Uiso 1 1 calc R . .
C56 C 0.1960(5) -0.1582(2) 0.6071(3) 0.096(2) Uani 1 1 d . . .
H56A H 0.1423 -0.1632 0.6141 0.143 Uiso 1 1 calc R F .
H56B H 0.2187 -0.1892 0.5931 0.143 Uiso 1 1 calc R . .
H56C H 0.2032 -0.1328 0.5748 0.143 Uiso 1 1 calc R . .
C57 C 0.1920(2) 0.01018(17) 0.74528(18) 0.0394(10) Uani 1 1 d . F 1
H57A H 0.1622 0.0389 0.7593 0.047 Uiso 1 1 calc R F 1
H57B H 0.1826 -0.0170 0.7753 0.047 Uiso 1 1 calc R F 1
C58 C 0.2739(2) 0.02382(19) 0.7491(2) 0.0455(11) Uani 1 1 d D F 1
H58A H 0.2853 0.0493 0.7172 0.055 Uiso 1 1 calc R F 1
H58B H 0.3049 -0.0056 0.7399 0.055 Uiso 1 1 calc R F 1
C59 C 0.2935(3) 0.0433(2) 0.8139(3) 0.0655(15) Uani 1 1 d D F 1
H59A H 0.2816 0.0182 0.8461 0.079 Uiso 1 1 calc R F 1
H59B H 0.2639 0.0734 0.8229 0.079 Uiso 1 1 calc R F 1
C60 C 0.3815(4) 0.0561(3) 0.8159(4) 0.071(2) Uiso 0.80 1 d PD F 1
H60A H 0.4105 0.0258 0.8095 0.107 Uiso 1 1 calc R F 1
H60B H 0.3942 0.0704 0.8567 0.107 Uiso 1 1 calc R F 1
H60C H 0.3933 0.0798 0.7825 0.107 Uiso 1 1 calc R F 1
C60' C 0.2424(11) 0.0877(7) 0.8364(9) 0.031(4) Uiso 0.20 1 d P G 2
C61 C 0.1772(2) 0.03475(15) 0.63267(18) 0.0343(9) Uani 1 1 d . F 1
H61A H 0.2318 0.0405 0.6300 0.041 Uiso 1 1 calc R F 1
H61B H 0.1604 0.0224 0.5912 0.041 Uiso 1 1 calc R F 1
C62 C 0.1392(3) 0.08402(17) 0.6445(2) 0.0467(11) Uani 1 1 d . F 1
H62A H 0.0845 0.0791 0.6488 0.056 Uiso 1 1 calc R F 1
H62B H 0.1583 0.0987 0.6839 0.056 Uiso 1 1 calc R F 1
C63 C 0.1550(3) 0.11850(19) 0.5899(3) 0.0568(13) Uani 1 1 d . F 1
H63A H 0.2097 0.1239 0.5869 0.068 Uiso 1 1 calc R F 1
H63B H 0.1384 0.1025 0.5504 0.068 Uiso 1 1 calc R F 1
C64 C 0.1164(4) 0.1679(2) 0.5958(3) 0.084(2) Uani 1 1 d . F 1
H64A H 0.0620 0.1629 0.5970 0.125 Uiso 1 1 calc R F 1
H64B H 0.1293 0.1886 0.5597 0.125 Uiso 1 1 calc R F 1
H64C H 0.1327 0.1841 0.6346 0.125 Uiso 1 1 calc R F 1
C65 C 0.0806(2) -0.01580(17) 0.68838(19) 0.0379(10) Uani 1 1 d . F 1
H65A H 0.0738 -0.0412 0.7213 0.046 Uiso 1 1 calc R F 1
H65B H 0.0557 0.0147 0.7030 0.046 Uiso 1 1 calc R F 1
C66 C 0.0420(2) -0.0332(2) 0.6289(2) 0.0541(13) Uani 1 1 d . F 1
H66A H 0.0621 -0.0659 0.6169 0.065 Uiso 1 1 calc R F 1
H66B H 0.0530 -0.0099 0.5944 0.065 Uiso 1 1 calc R F 1
C67 C -0.0421(3) -0.0370(2) 0.6375(3) 0.0565(13) Uani 1 1 d . F 1
H67A H -0.0535 -0.0627 0.6692 0.068 Uiso 1 1 calc R F 1
H67B H -0.0618 -0.0052 0.6531 0.068 Uiso 1 1 calc R F 1
C68 C -0.0799(3) -0.0500(3) 0.5764(3) 0.089(2) Uani 1 1 d . F 1
H68A H -0.0638 -0.0269 0.5437 0.134 Uiso 1 1 calc R F 1
H68B H -0.1344 -0.0478 0.5816 0.134 Uiso 1 1 calc R F 1
H68C H -0.0662 -0.0836 0.5643 0.134 Uiso 1 1 calc R F 1
C69 C 0.5442(6) 0.8405(4) 0.0459(5) 0.059(3) Uiso 0.50 1 d P H 1
H69 H 0.5776 0.8659 0.0585 0.071 Uiso 0.50 1 calc PR H 1
C70 C 0.6090(9) 0.7925(7) 0.1163(8) 0.116(5) Uiso 0.50 1 d P H 1
H70A H 0.6384 0.8228 0.1206 0.173 Uiso 0.50 1 calc PR H 1
H70B H 0.6417 0.7655 0.1028 0.173 Uiso 0.50 1 calc PR H 1
H70C H 0.5862 0.7841 0.1567 0.173 Uiso 0.50 1 calc PR H 1
C71 C 0.5064(8) 0.7578(5) 0.0570(7) 0.094(4) Uiso 0.50 1 d P H 1
H71A H 0.4708 0.7522 0.0912 0.141 Uiso 0.50 1 calc PR H 1
H71B H 0.5378 0.7285 0.0516 0.141 Uiso 0.50 1 calc PR H 1
H71C H 0.4789 0.7643 0.0180 0.141 Uiso 0.50 1 calc PR H 1
C72 C 0.8234(3) 0.3373(2) 0.8792(3) 0.0674(15) Uiso 1 1 d . I 1
H72 H 0.8344 0.3503 0.9196 0.081 Uiso 1 1 calc R I 1
C73 C 0.7329(6) 0.3045(4) 0.8109(5) 0.153(4) Uiso 1 1 d . I 1
H73A H 0.7746 0.3043 0.7810 0.229 Uiso 1 1 calc R I 1
H73B H 0.6908 0.3229 0.7930 0.229 Uiso 1 1 calc R I 1
H73C H 0.7173 0.2705 0.8196 0.229 Uiso 1 1 calc R I 1
C74 C 0.6974(4) 0.3393(3) 0.9105(3) 0.088(2) Uiso 1 1 d . I 1
H74A H 0.7190 0.3531 0.9491 0.132 Uiso 1 1 calc R I 1
H74B H 0.6690 0.3095 0.9207 0.132 Uiso 1 1 calc R I 1
H74C H 0.6639 0.3637 0.8913 0.132 Uiso 1 1 calc R I 1
C75 C 0.3565(4) 0.0254(3) 0.9811(4) 0.089(2) Uiso 1 1 d . J 1
H75 H 0.3619 0.0124 0.9399 0.107 Uiso 1 1 calc R J 1
C76 C 0.3945(4) -0.0550(3) 1.0182(4) 0.104(2) Uiso 1 1 d . J 1
H76A H 0.3560 -0.0757 1.0377 0.156 Uiso 1 1 calc R J 1
H76B H 0.4429 -0.0613 1.0385 0.156 Uiso 1 1 calc R J 1
H76C H 0.3980 -0.0628 0.9734 0.156 Uiso 1 1 calc R J 1
C77 C 0.3464(6) 0.0086(4) 1.0892(5) 0.136(3) Uiso 1 1 d . J 1
H77A H 0.3258 0.0422 1.0889 0.204 Uiso 1 1 calc R J 1
H77B H 0.3875 0.0067 1.1196 0.204 Uiso 1 1 calc R J 1
H77C H 0.3070 -0.0148 1.1010 0.204 Uiso 1 1 calc R J 1
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 O9 105.31(13) . .
O5 Mo1 O10 97.36(12) . .
O9 Mo1 O10 103.22(12) . .
O5 Mo1 O4 101.18(12) . .
O9 Mo1 O4 99.47(11) . .
O10 Mo1 O4 145.61(10) . .
O5 Mo1 O8 158.36(11) . .
O9 Mo1 O8 95.40(11) . .
O10 Mo1 O8 71.36(9) . .
O4 Mo1 O8 81.14(9) . .
O5 Mo1 O6 88.35(11) . .
O9 Mo1 O6 164.65(11) . .
O10 Mo1 O6 81.46(9) . .
O4 Mo1 O6 70.47(9) . .
O8 Mo1 O6 72.01(8) . .
O3 Mo2 O2 105.79(13) . .
O3 Mo2 O4 100.48(11) . .
O2 Mo2 O4 101.61(12) . .
O3 Mo2 O1 101.06(11) . .
O2 Mo2 O1 98.58(12) . .
O4 Mo2 O1 145.06(10) . .
O3 Mo2 O7 93.27(11) . .
O2 Mo2 O7 160.16(11) . .
O4 Mo2 O7 79.79(9) . .
O1 Mo2 O7 71.82(9) . .
O3 Mo2 O6 161.34(11) . .
O2 Mo2 O6 92.55(11) . .
O4 Mo2 O6 71.83(9) . .
O1 Mo2 O6 79.09(9) . .
O7 Mo2 O6 68.88(8) . .
O12 Mo3 O11 104.89(14) . .
O12 Mo3 O1 101.65(12) . 3_575
O11 Mo3 O1 99.00(12) . 3_575
O12 Mo3 O10 97.29(12) . .
O11 Mo3 O10 104.07(12) . .
O1 Mo3 O10 145.14(10) 3_575 .
O12 Mo3 O8 158.82(12) . .
O11 Mo3 O8 95.19(12) . .
O1 Mo3 O8 81.41(9) 3_575 .
O10 Mo3 O8 70.87(9) . .
O12 Mo3 O7 88.60(12) . 3_575
O11 Mo3 O7 164.50(12) . 3_575
O1 Mo3 O7 70.32(9) 3_575 3_575
O10 Mo3 O7 81.26(9) . 3_575
O8 Mo3 O7 72.55(8) . 3_575
O16 Mo4 O24 105.70(14) . .
O16 Mo4 O17 102.43(13) . .
O24 Mo4 O17 99.36(12) . .
O16 Mo4 O20 98.04(13) . .
O24 Mo4 O20 102.56(12) . .
O17 Mo4 O20 144.55(10) . .
O16 Mo4 O21 160.59(12) . .
O24 Mo4 O21 92.30(12) . .
O17 Mo4 O21 81.24(10) . .
O20 Mo4 O21 70.43(9) . .
O16 Mo4 O19 90.41(12) . .
O24 Mo4 O19 162.66(12) . .
O17 Mo4 O19 70.31(9) . .
O20 Mo4 O19 81.00(9) . .
O21 Mo4 O19 72.72(8) . .
O14 Mo5 O15 105.63(13) . .
O14 Mo5 O13 100.09(12) . .
O15 Mo5 O13 101.55(12) . .
O14 Mo5 O17 102.84(12) . .
O15 Mo5 O17 96.90(11) . .
O13 Mo5 O17 145.33(10) . .
O14 Mo5 O19 94.86(11) . .
O15 Mo5 O19 158.37(11) . .
O13 Mo5 O19 81.15(9) . .
O17 Mo5 O19 71.35(9) . .
O14 Mo5 O18 163.54(11) . .
O15 Mo5 O18 90.23(11) . .
O13 Mo5 O18 71.83(9) . .
O17 Mo5 O18 79.06(9) . .
O19 Mo5 O18 70.04(8) . .
O23 Mo6 O22 106.18(14) . .
O23 Mo6 O20 103.17(12) . .
O22 Mo6 O20 97.85(13) . .
O23 Mo6 O13 99.19(12) . 3_767
O22 Mo6 O13 101.00(13) . 3_767
O20 Mo6 O13 145.31(10) . 3_767
O23 Mo6 O21 96.31(12) . .
O22 Mo6 O21 156.89(11) . .
O20 Mo6 O21 71.33(10) . .
O13 Mo6 O21 80.18(10) 3_767 .
O23 Mo6 O18 164.35(12) . 3_767
O22 Mo6 O18 87.97(11) . 3_767
O20 Mo6 O18 80.93(9) . 3_767
O13 Mo6 O18 70.97(9) 3_767 3_767
O21 Mo6 O18 70.44(8) . 3_767
O6 Mn1 O6 180.0 . 3_575
O6 Mn1 O7 87.59(10) . .
O6 Mn1 O7 92.41(10) 3_575 .
O6 Mn1 O7 92.41(10) . 3_575
O6 Mn1 O7 87.59(10) 3_575 3_575
O7 Mn1 O7 180.00(14) . 3_575
O6 Mn1 O8 87.09(9) . .
O6 Mn1 O8 92.91(9) 3_575 .
O7 Mn1 O8 92.23(9) . .
O7 Mn1 O8 87.77(9) 3_575 .
O6 Mn1 O8 92.91(9) . 3_575
O6 Mn1 O8 87.09(9) 3_575 3_575
O7 Mn1 O8 87.77(9) . 3_575
O7 Mn1 O8 92.23(9) 3_575 3_575
O8 Mn1 O8 180.00(12) . 3_575
O18 Mn2 O18 180.00(11) 3_767 .
O18 Mn2 O19 87.63(10) 3_767 3_767
O18 Mn2 O19 92.37(10) . 3_767
O18 Mn2 O19 92.37(10) 3_767 .
O18 Mn2 O19 87.63(10) . .
O19 Mn2 O19 180.000(1) 3_767 .
O18 Mn2 O21 93.11(10) 3_767 3_767
O18 Mn2 O21 86.89(10) . 3_767
O19 Mn2 O21 87.67(10) 3_767 3_767
O19 Mn2 O21 92.33(10) . 3_767
O18 Mn2 O21 86.89(10) 3_767 .
O18 Mn2 O21 93.11(10) . .
O19 Mn2 O21 92.33(10) 3_767 .
O19 Mn2 O21 87.67(10) . .
O21 Mn2 O21 180.000(1) 3_767 .
Mo2 O1 Mo3 121.98(13) . 3_575
Mo2 O4 Mo1 121.87(12) . .
C2 O6 Mn1 117.3(2) . .
C2 O6 Mo2 119.5(2) . .
Mn1 O6 Mo2 101.93(10) . .
C2 O6 Mo1 122.0(2) . .
Mn1 O6 Mo1 101.54(10) . .
Mo2 O6 Mo1 89.53(8) . .
C3 O7 Mn1 117.7(2) . .
C3 O7 Mo2 120.4(2) . .
Mn1 O7 Mo2 101.60(10) . .
C3 O7 Mo3 121.5(2) . 3_575
Mn1 O7 Mo3 100.80(9) . 3_575
Mo2 O7 Mo3 89.41(8) . 3_575
C4 O8 Mn1 113.84(19) . .
C4 O8 Mo1 123.3(2) . .
Mn1 O8 Mo1 99.35(9) . .
C4 O8 Mo3 123.4(2) . .
Mn1 O8 Mo3 98.85(9) . .
Mo1 O8 Mo3 92.79(8) . .
Mo1 O10 Mo3 121.42(13) . .
Mo5 O13 Mo6 121.61(13) . 3_767
Mo4 O17 Mo5 121.89(13) . .
C13 O18 Mn2 117.4(2) . .
C13 O18 Mo5 119.2(2) . .
Mn2 O18 Mo5 101.89(10) . .
C13 O18 Mo6 121.9(2) . 3_767
Mn2 O18 Mo6 102.23(10) . 3_767
Mo5 O18 Mo6 89.12(8) . 3_767
C12 O19 Mn2 116.4(2) . .
C12 O19 Mo5 121.9(2) . .
Mn2 O19 Mo5 100.43(10) . .
C12 O19 Mo4 122.0(2) . .
Mn2 O19 Mo4 100.09(10) . .
Mo5 O19 Mo4 90.79(8) . .
Mo4 O20 Mo6 121.93(13) . .
C14 O21 Mn2 114.8(2) . .
C14 O21 Mo6 121.7(2) . .
Mn2 O21 Mo6 100.43(10) . .
C14 O21 Mo4 123.4(2) . .
Mn2 O21 Mo4 99.50(10) . .
Mo6 O21 Mo4 91.98(9) . .
C5 N1 C1 126.7(3) . .
C15 N2 C11 126.3(3) . .
C25 N3 C33 105.6(3) . .
C25 N3 C21 111.5(4) . .
C33 N3 C21 111.1(4) . .
C25 N3 C29 110.7(4) . .
C33 N3 C29 112.1(4) . .
C21 N3 C29 106.1(3) . .
C49 N4 C37 111.8(4) . .
C49 N4 C45 110.5(4) . .
C37 N4 C45 106.5(3) . .
C49 N4 C41 106.6(3) . .
C37 N4 C41 110.8(4) . .
C45 N4 C41 110.7(4) . .
C65 N5 C57 106.5(3) . .
C65 N5 C61 110.9(3) . .
C57 N5 C61 110.7(3) . .
C65 N5 C53 111.1(3) . .
C57 N5 C53 110.9(3) . .
C61 N5 C53 106.8(3) . .
C69 N6 C70 121.1(12) . .
C69 N6 C71 121.8(10) . .
C70 N6 C71 117.1(12) . .
C72 N7 C73 122.8(7) . .
C72 N7 C74 121.8(5) . .
C73 N7 C74 115.4(6) . .
C75 N8 C76 125.2(6) . .
C75 N8 C77 116.8(6) . .
C76 N8 C77 113.8(6) . .
N1 C1 C3 109.1(3) . 3_575
N1 C1 C2 103.2(3) . .
C3 C1 C2 110.8(3) 3_575 .
N1 C1 C4 107.3(3) . 3_575
C3 C1 C4 113.3(3) 3_575 3_575
C2 C1 C4 112.5(3) . 3_575
O6 C2 C1 114.2(3) . .
O7 C3 C1 112.8(3) . 3_575
O8 C4 C1 114.2(3) . 3_575
O25 C5 N1 124.5(4) . .
O25 C5 C6 121.3(3) . .
N1 C5 C6 114.2(3) . .
C5 C6 C7 113.3(4) . .
C9 C7 C8 110.2(4) . .
C9 C7 C6 110.7(4) . .
C8 C7 C6 111.4(3) . .
C9 C7 C10 110.4(4) . .
C8 C7 C10 106.2(3) . .
C6 C7 C10 107.8(4) . .
O27 C8 O26 123.2(4) . .
O27 C8 C7 124.6(4) . .
O26 C8 C7 112.0(4) . .
N2 C11 C14 107.4(3) . 3_767
N2 C11 C13 102.1(3) . 3_767
C14 C11 C13 112.0(3) 3_767 3_767
N2 C11 C12 109.2(3) . .
C14 C11 C12 114.1(3) 3_767 .
C13 C11 C12 111.1(3) 3_767 .
O19 C12 C11 112.6(3) . .
O18 C13 C11 114.3(3) . 3_767
O21 C14 C11 113.6(3) . 3_767
O28 C15 N2 123.9(4) . .
O28 C15 C16 121.4(4) . .
N2 C15 C16 114.7(3) . .
C17 C16 C15 112.3(4) . .
C16 C17 C18 109.0(4) . .
C16 C17 C20 110.6(4) . .
C18 C17 C20 113.1(4) . .
C16 C17 C19 107.5(4) . .
C18 C17 C19 106.1(4) . .
C20 C17 C19 110.2(4) . .
O30 C18 O29 123.5(4) . .
O30 C18 C17 122.2(4) . .
O29 C18 C17 114.1(4) . .
C22 C21 N3 115.9(4) . .
C21 C22 C23 111.4(4) . .
C24 C23 C22 113.1(5) . .
C26 C25 N3 116.5(4) . .
C25 C26 C27 110.8(5) . .
C28 C27 C26 113.7(5) . .
C30 C29 N3 115.4(4) . .
C29 C30 C31 108.8(5) . .
C32 C31 C30 113.4(7) . .
C34 C33 N3 114.9(4) . .
C33 C34 C35 112.5(6) . .
C34 C35 C36 115.0(10) . .
C38 C37 N4 116.2(4) . .
C37 C38 C39 110.0(4) . .
C40 C39 C38 112.9(5) . .
N4 C41 C42 114.6(4) . .
C43 C42 C41 114.0(5) . .
C44 C43 C42 105.1(7) . .
C46 C45 N4 116.4(4) . .
C45 C46 C47 110.2(4) . .
C48 C47 C46 113.5(4) . .
C50 C49 N4 115.7(4) . .
C49 C50 C51 110.8(4) . .
C50 C51 C52 113.5(5) . .
C54 C53 N5 115.8(3) . .
C53 C54 C55 110.9(4) . .
C56 C55 C54 115.3(5) . .
C58 C57 N5 116.1(3) . .
C57 C58 C59 110.9(4) . .
C58 C59 C60 108.8(5) . .
C62 C61 N5 116.6(3) . .
C63 C62 C61 109.3(4) . .
C64 C63 C62 113.3(4) . .
C66 C65 N5 114.4(3) . .
C65 C66 C67 111.7(4) . .
C68 C67 C66 110.8(5) . .
O31 C69 N6 127.7(12) . .
N7 C72 O32 125.9(6) . .
O33 C75 N8 129.1(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O5 1.703(3) .
Mo1 O9 1.705(3) .
Mo1 O10 1.921(2) .
Mo1 O4 1.934(2) .
Mo1 O8 2.309(2) .
Mo1 O6 2.408(2) .
Mo2 O3 1.698(3) .
Mo2 O2 1.714(3) .
Mo2 O4 1.912(2) .
Mo2 O1 1.913(2) .
Mo2 O7 2.356(2) .
Mo2 O6 2.364(2) .
Mo3 O12 1.703(3) .
Mo3 O11 1.703(3) .
Mo3 O1 1.924(2) 3_575
Mo3 O10 1.927(3) .
Mo3 O8 2.326(2) .
Mo3 O7 2.413(2) 3_575
Mo4 O16 1.700(3) .
Mo4 O24 1.719(3) .
Mo4 O17 1.907(3) .
Mo4 O20 1.916(3) .
Mo4 O21 2.358(2) .
Mo4 O19 2.387(2) .
Mo5 O14 1.700(3) .
Mo5 O15 1.713(3) .
Mo5 O13 1.912(2) .
Mo5 O17 1.932(2) .
Mo5 O19 2.326(2) .
Mo5 O18 2.381(2) .
Mo6 O23 1.703(3) .
Mo6 O22 1.704(3) .
Mo6 O20 1.926(3) .
Mo6 O13 1.933(2) 3_767
Mo6 O21 2.312(2) .
Mo6 O18 2.403(2) 3_767
Mn1 O6 1.919(2) .
Mn1 O6 1.919(2) 3_575
Mn1 O7 1.939(2) .
Mn1 O7 1.939(2) 3_575
Mn1 O8 2.103(2) .
Mn1 O8 2.103(2) 3_575
Mn2 O18 1.895(2) 3_767
Mn2 O18 1.895(2) .
Mn2 O19 2.005(2) 3_767
Mn2 O19 2.005(2) .
Mn2 O21 2.057(2) 3_767
Mn2 O21 2.057(2) .
O1 Mo3 1.924(2) 3_575
O6 C2 1.436(4) .
O7 C3 1.449(4) .
O7 Mo3 2.413(2) 3_575
O8 C4 1.434(4) .
O13 Mo6 1.933(2) 3_767
O18 C13 1.432(4) .
O18 Mo6 2.403(2) 3_767
O19 C12 1.443(4) .
O21 C14 1.436(4) .
O25 C5 1.223(5) .
O26 C8 1.336(5) .
O27 C8 1.205(5) .
O28 C15 1.233(5) .
O29 C18 1.322(5) .
O30 C18 1.209(5) .
O31 C69 1.232(13) .
O32 C72 1.278(7) .
O33 C75 1.223(8) .
N1 C5 1.351(5) .
N1 C1 1.469(5) .
N2 C15 1.338(5) .
N2 C11 1.476(5) .
N3 C25 1.509(6) .
N3 C33 1.521(6) .
N3 C21 1.524(6) .
N3 C29 1.526(6) .
N4 C49 1.513(5) .
N4 C37 1.516(6) .
N4 C45 1.517(6) .
N4 C41 1.521(6) .
N5 C65 1.516(5) .
N5 C57 1.519(5) .
N5 C61 1.523(5) .
N5 C53 1.526(5) .
N6 C69 1.247(13) .
N6 C70 1.387(17) .
N6 C71 1.441(16) .
N7 C72 1.254(7) .
N7 C73 1.416(10) .
N7 C74 1.433(8) .
N8 C75 1.277(8) .
N8 C76 1.441(8) .
N8 C77 1.483(10) .
C1 C3 1.538(5) 3_575
C1 C2 1.544(5) .
C1 C4 1.545(5) 3_575
C3 C1 1.538(5) 3_575
C4 C1 1.545(5) 3_575
C5 C6 1.523(5) .
C6 C7 1.534(6) .
C7 C9 1.512(7) .
C7 C8 1.527(6) .
C7 C10 1.539(6) .
C11 C14 1.537(5) 3_767
C11 C13 1.541(5) 3_767
C11 C12 1.546(5) .
C13 C11 1.541(5) 3_767
C14 C11 1.537(5) 3_767
C15 C16 1.525(6) .
C16 C17 1.518(6) .
C17 C18 1.528(6) .
C17 C20 1.530(8) .
C17 C19 1.547(7) .
C21 C22 1.517(7) .
C22 C23 1.521(7) .
C23 C24 1.486(8) .
C25 C26 1.505(8) .
C26 C27 1.531(8) .
C27 C28 1.462(9) .
C29 C30 1.512(7) .
C30 C31 1.534(8) .
C31 C32 1.393(11) .
C33 C34 1.510(7) .
C34 C35 1.521(10) .
C35' C36' 1.539(18) .
C35 C36 1.561(13) .
C37 C38 1.513(7) .
C38 C39 1.518(7) .
C39 C40 1.517(9) .
C41 C42 1.522(8) .
C42 C43 1.519(9) .
C43 C44 1.314(9) .
C45 C46 1.517(6) .
C46 C47 1.518(7) .
C47 C48 1.511(7) .
C49 C50 1.508(6) .
C50 C51 1.520(7) .
C51 C52 1.520(8) .
C53 C54 1.519(6) .
C54 C55 1.530(7) .
C55 C56 1.474(8) .
C57 C58 1.511(6) .
C58 C59 1.517(6) .
C59 C60 1.608(8) .
C61 C62 1.519(6) .
C62 C63 1.518(6) .
C63 C64 1.510(7) .
C65 C66 1.515(6) .
C66 C67 1.517(6) .
C67 C68 1.505(8) .
