# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Leroy Cronin'
'De-Liang Long'
'Yu-Fei Song'

_publ_contact_author_name        'Leroy Cronin'
_publ_contact_author_email       LEE@CHEM.GLA.AC.UK

_publ_section_title              
;
Hybrid Polyoxometalate Clusters with Appended Aromatic
Platforms"
;

# Attachment 'compound2.cif'

data_ys08701
_database_code_depnum_ccdc_archive 'CCDC 733962'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H140 Mn Mo6 N5 O28'
_chemical_formula_weight         2130.45

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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)cd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, x+1/2, z+3/4'

_cell_length_a                   31.8004(6)
_cell_length_b                   31.8004(6)
_cell_length_c                   36.9032(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     37318.9(19)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4871
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      21.7

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             17536
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8430
_exptl_absorpt_correction_T_max  0.8912
_exptl_absorpt_process_details   SADBAS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            54876
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.85
_diffrn_reflns_theta_max         22.03
_reflns_number_total             10663
_reflns_number_gt                8880
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Apex2
_computing_cell_refinement       Apex2
_computing_data_reduction        Apex2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0668P)²+457.0359P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       none
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(19)
_refine_ls_number_reflns         10663
_refine_ls_number_parameters     739
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.05954(3) 0.25136(4) 0.85646(3) 0.0360(3) Uani 1 1 d . . .
Mo2 Mo 0.01482(3) 0.30549(4) 1.00199(3) 0.0338(3) Uani 1 1 d . . .
Mo3 Mo -0.01040(3) 0.17220(3) 0.86074(3) 0.0362(3) Uani 1 1 d . . .
Mo4 Mo -0.05588(4) 0.22694(4) 1.00578(3) 0.0359(3) Uani 1 1 d . . .
Mo5 Mo 0.07315(4) 0.31747(4) 0.92677(3) 0.0370(3) Uani 1 1 d . . .
Mo6 Mo -0.06771(4) 0.15912(4) 0.93614(3) 0.0383(3) Uani 1 1 d . . .
Mn Mn 0.00213(6) 0.23890(5) 0.93131(6) 0.0273(4) Uani 1 1 d . . .
O1 O 0.0128(3) 0.2321(3) 0.9828(2) 0.031(2) Uani 1 1 d . . .
O2 O 0.0465(2) 0.1930(2) 0.8599(3) 0.035(2) Uani 1 1 d . . .
O3 O 0.0028(3) 0.3034(2) 0.9400(2) 0.029(2) Uani 1 1 d . . .
O4 O -0.0575(3) 0.2340(3) 0.9429(2) 0.035(2) Uani 1 1 d . . .
O5 O 0.0675(3) 0.3025(3) 0.9763(3) 0.040(2) Uani 1 1 d . . .
O6 O -0.0593(3) 0.1058(3) 0.9355(3) 0.052(3) Uani 1 1 d . . .
O7 O 0.0057(3) 0.3588(2) 1.0053(3) 0.046(2) Uani 1 1 d . . .
O8 O 0.0615(2) 0.2437(3) 0.9196(3) 0.034(2) Uani 1 1 d . . .
O9 O 0.0660(3) 0.3709(3) 0.9269(3) 0.050(3) Uani 1 1 d . . .
O10 O -0.0015(3) 0.1192(3) 0.8568(3) 0.050(2) Uani 1 1 d . . .
O11 O 0.1258(3) 0.3099(3) 0.9216(3) 0.054(3) Uani 1 1 d . . .
O12 O 0.0019(3) 0.1739(2) 0.9229(3) 0.039(2) Uani 1 1 d . . .
O13 O -0.1092(3) 0.2321(3) 1.0088(3) 0.050(3) Uani 1 1 d . . .
O14 O -0.0502(3) 0.1722(3) 0.9844(2) 0.036(2) Uani 1 1 d . . .
O15 O -0.0086(3) 0.2447(2) 0.8804(2) 0.032(2) Uani 1 1 d . . .
O16 O -0.0633(3) 0.1743(3) 0.8856(2) 0.038(2) Uani 1 1 d . . .
O17 O -0.0424(2) 0.2862(3) 1.0024(2) 0.035(2) Uani 1 1 d . . .
O18 O 0.1120(3) 0.2471(3) 0.8516(3) 0.048(2) Uani 1 1 d . . .
O19 O 0.0536(3) 0.3068(3) 0.8790(3) 0.038(2) Uani 1 1 d . . .
O20 O 0.0423(3) 0.2638(3) 0.8149(3) 0.052(3) Uani 1 1 d . . .
O21 O -0.0284(3) 0.1870(3) 0.8195(2) 0.044(2) Uani 1 1 d . . .
O22 O -0.1213(3) 0.1640(3) 0.9400(3) 0.056(3) Uani 1 1 d . . .
O23 O -0.0390(3) 0.2144(3) 1.0477(2) 0.046(2) Uani 1 1 d . . .
O24 O 0.0318(3) 0.2899(3) 1.0434(3) 0.047(2) Uani 1 1 d . . .
O25 O 0.0316(13) 0.0832(14) 0.0189(12) 0.167(15) Uiso 0.50 1 d P . .
O25' O 0.0154(11) 0.0554(11) 0.0011(10) 0.131(11) Uiso 0.50 1 d P . .
O26' O 0.2047(14) 0.2289(15) 0.9091(14) 0.154(16) Uiso 0.45 1 d P . .
O26 O 0.1955(12) 0.2120(12) 0.8854(11) 0.149(13) Uiso 0.55 1 d P . .
O27' O 0.7988(8) 0.1918(8) 0.9267(7) 0.112(8) Uiso 0.60 1 d P . .
O27 O 0.7736(11) 0.1646(11) 0.9477(10) 0.098(10) Uiso 0.40 1 d P . .
O28 O 0.8350(9) 0.2946(8) 0.9855(8) 0.037(7) Uiso 0.30 1 d P . .
O28' O 0.7934(11) 0.2735(11) 0.9419(11) 0.073(11) Uiso 0.30 1 d P . .
O28" O 0.8024(7) 0.2835(7) 0.9726(7) 0.048(6) Uiso 0.40 1 d P . .
N1 N -0.0919(4) 0.3257(4) 0.8841(3) 0.046(3) Uani 1 1 d . . .
N2 N 0.0951(4) 0.1519(4) 0.9785(3) 0.047(3) Uani 1 1 d . . .
N3 N 0.8576(6) 0.1068(6) 0.8274(6) 0.105(6) Uiso 1 1 d . B .
N4 N 0.6114(6) 0.3585(6) 0.7796(6) 0.105(6) Uiso 1 1 d . G .
N5 N 0.0887(5) 0.3936(5) 0.8099(5) 0.084(4) Uiso 1 1 d . . .
C10 C -0.0623(4) 0.2962(4) 0.9020(3) 0.030(3) Uani 1 1 d . . .
C11 C -0.0848(4) 0.2639(4) 0.9258(4) 0.042(4) Uani 1 1 d . . .
H11A H -0.1007 0.2790 0.9448 0.051 Uiso 1 1 calc R . .
H11B H -0.1053 0.2485 0.9107 0.051 Uiso 1 1 calc R . .
C12 C -0.0403(4) 0.2759(4) 0.8699(3) 0.031(3) Uani 1 1 d . . .
H12A H -0.0616 0.2621 0.8544 0.037 Uiso 1 1 calc R . .
H12B H -0.0265 0.2981 0.8553 0.037 Uiso 1 1 calc R . .
C13 C -0.0333(4) 0.3245(4) 0.9234(4) 0.039(3) Uani 1 1 d . . .
H13A H -0.0228 0.3468 0.9071 0.047 Uiso 1 1 calc R . .
H13B H -0.0498 0.3382 0.9428 0.047 Uiso 1 1 calc R . .
C14 C -0.1274(5) 0.3328(5) 0.8954(5) 0.068(5) Uani 1 1 d . . .
H14 H -0.1374 0.3181 0.9161 0.081 Uiso 1 1 calc R . .
C15 C -0.1549(5) 0.3635(5) 0.8776(6) 0.068(5) Uani 1 1 d . . .
C16 C -0.1461(5) 0.3823(6) 0.8473(5) 0.069(5) Uani 1 1 d . . .
H16 H -0.1199 0.3771 0.8359 0.083 Uiso 1 1 calc R . .
C17 C -0.1745(7) 0.4099(7) 0.8316(7) 0.101(7) Uiso 1 1 d . . .
H17 H -0.1665 0.4239 0.8099 0.121 Uiso 1 1 calc R . .
C18 C -0.2128(7) 0.4176(7) 0.8456(7) 0.101(7) Uiso 1 1 d . . .
H18 H -0.2313 0.4369 0.8340 0.121 Uiso 1 1 calc R . .
C19 C -0.2242(10) 0.3987(10) 0.8749(9) 0.156(11) Uiso 1 1 d . . .
H19 H -0.2525 0.3998 0.8829 0.188 Uiso 1 1 calc R . .
C20 C -0.1920(10) 0.3750(9) 0.8957(9) 0.152(11) Uiso 1 1 d . . .
H20 H -0.1963 0.3679 0.9204 0.183 Uiso 1 1 calc R . .
C21 C 0.0673(4) 0.1815(4) 0.9609(4) 0.036(3) Uani 1 1 d . . .
C22 C 0.0367(4) 0.1515(4) 0.9390(4) 0.040(3) Uani 1 1 d . . .
H22A H 0.0528 0.1371 0.9197 0.048 Uiso 1 1 calc R . .
H22B H 0.0255 0.1297 0.9556 0.048 Uiso 1 1 calc R . .
C23 C 0.0453(4) 0.2032(4) 0.9928(4) 0.040(4) Uani 1 1 d . . .
H23A H 0.0330 0.1813 1.0086 0.048 Uiso 1 1 calc R . .
H23B H 0.0667 0.2184 1.0072 0.048 Uiso 1 1 calc R . .
C24 C 0.0895(4) 0.2128(4) 0.9357(4) 0.043(4) Uani 1 1 d . . .
H24A H 0.1116 0.2277 0.9495 0.052 Uiso 1 1 calc R . .
H24B H 0.1035 0.1970 0.9160 0.052 Uiso 1 1 calc R . .
C25 C 0.1343(5) 0.1511(5) 0.9716(5) 0.059(4) Uani 1 1 d . . .
H25 H 0.1448 0.1703 0.9541 0.071 Uiso 1 1 calc R . .
C26 C 0.1651(4) 0.1218(5) 0.9893(4) 0.050(4) Uani 1 1 d . . .
C27 C 0.1504(5) 0.0909(7) 1.0144(5) 0.078(6) Uani 1 1 d . . .
H27 H 0.1216 0.0885 1.0209 0.093 Uiso 1 1 calc R . .
C28 C 0.1813(6) 0.0647(6) 1.0284(5) 0.076(5) Uani 1 1 d . . .
H28 H 0.1728 0.0430 1.0445 0.091 Uiso 1 1 calc R . .
C29 C 0.2227(6) 0.0680(7) 1.0209(5) 0.083(6) Uani 1 1 d . . .
H29 H 0.2425 0.0500 1.0322 0.100 Uiso 1 1 calc R . .
C30 C 0.2351(6) 0.0970(8) 0.9972(7) 0.104(8) Uani 1 1 d . . .
H30 H 0.2642 0.0985 0.9918 0.125 Uiso 1 1 calc R . .
C31 C 0.2086(5) 0.1251(6) 0.9801(6) 0.086(6) Uani 1 1 d . . .
H31 H 0.2187 0.1453 0.9633 0.103 Uiso 1 1 calc R . .
C41 C 0.8913(6) 0.0862(6) 0.8478(6) 0.086(6) Uiso 1 1 d . . .
H41A H 0.9180 0.1003 0.8414 0.103 Uiso 1 1 calc R . .
H41B H 0.8862 0.0915 0.8739 0.103 Uiso 1 1 calc R . .
C42 C 0.8976(7) 0.0409(7) 0.8433(7) 0.113(8) Uiso 1 1 d . . .
H42A H 0.8727 0.0263 0.8534 0.136 Uiso 1 1 calc R . .
H42B H 0.8985 0.0347 0.8170 0.136 Uiso 1 1 calc R . .
C43 C 0.9338(6) 0.0236(7) 0.8593(6) 0.097(6) Uiso 1 1 d . . .
H43A H 0.9340 0.0335 0.8848 0.116 Uiso 1 1 calc R . .
H43B H 0.9581 0.0371 0.8473 0.116 Uiso 1 1 calc R . .
C44 C 0.9429(10) -0.0199(10) 0.8606(10) 0.142(12) Uiso 0.80 1 d P . .
H44A H 0.9689 -0.0244 0.8743 0.213 Uiso 1 1 calc R . .
H44B H 0.9465 -0.0306 0.8358 0.213 Uiso 1 1 calc R . .
H44C H 0.9198 -0.0349 0.8724 0.213 Uiso 1 1 calc R . .
C45 C 0.8588(7) 0.1549(7) 0.8384(7) 0.107(7) Uiso 1 1 d . . .
C46 C 0.8284(9) 0.1873(9) 0.8211(8) 0.151(11) Uiso 1 1 d . . .
H46A H 0.8331 0.1882 0.7945 0.181 Uiso 1 1 calc R . .
H46B H 0.7990 0.1785 0.8254 0.181 Uiso 1 1 calc R . .
C47 C 0.8354(8) 0.2300(7) 0.8368(7) 0.123(8) Uiso 1 1 d D . .
H47A H 0.8651 0.2382 0.8330 0.148 Uiso 1 1 calc R . .
H47B H 0.8302 0.2289 0.8632 0.148 Uiso 1 1 calc R . .
C48 C 0.8065(10) 0.2640(9) 0.8197(9) 0.149(13) Uiso 0.80 1 d PD . .
H48A H 0.8121 0.2912 0.8312 0.223 Uiso 1 1 calc R . .
H48B H 0.7770 0.2562 0.8234 0.223 Uiso 1 1 calc R . .
H48C H 0.8123 0.2660 0.7937 0.223 Uiso 1 1 calc R . .
C49 C 0.8148(7) 0.0895(7) 0.8338(6) 0.102(7) Uiso 1 1 d . . .
H49A H 0.8153 0.0588 0.8292 0.122 Uiso 1 1 calc R A 1
H49B H 0.7950 0.1023 0.8163 0.122 Uiso 1 1 calc R A 1
C50 C 0.7987(7) 0.0973(7) 0.8720(6) 0.102(7) Uiso 1 1 d . B 1
H50A H 0.7940 0.1277 0.8760 0.123 Uiso 1 1 calc R B 1
H50B H 0.8192 0.0870 0.8901 0.123 Uiso 1 1 calc R B 1
C51 C 0.7550(7) 0.0717(6) 0.8754(6) 0.054(6) Uiso 0.70 1 d P B 1
H51A H 0.7398 0.0807 0.8975 0.065 Uiso 0.70 1 calc PR B 1
H51B H 0.7370 0.0777 0.8541 0.065 Uiso 0.70 1 calc PR B 1
C51' C 0.8088(16) 0.0504(16) 0.8791(15) 0.055(13) Uiso 0.30 1 d P C 2
C52 C 0.7647(5) 0.0245(5) 0.8774(5) 0.072(5) Uiso 1 1 d . B 1
H52A H 0.7456 0.0110 0.8946 0.108 Uiso 1 1 calc R B 1
H52B H 0.7938 0.0205 0.8854 0.108 Uiso 1 1 calc R B 1
H52C H 0.7610 0.0119 0.8534 0.108 Uiso 1 1 calc R B 1
C53 C 0.8634(7) 0.1025(7) 0.7883(7) 0.114(8) Uiso 1 1 d . . .
H53A H 0.8375 0.1129 0.7763 0.137 Uiso 1 1 calc R B .
H53B H 0.8657 0.0721 0.7827 0.137 Uiso 1 1 calc R . .
C54 C 0.9015(10) 0.1250(10) 0.7702(9) 0.164(12) Uiso 1 1 d . B .
H54A H 0.9277 0.1125 0.7798 0.196 Uiso 1 1 calc R D 1
H54B H 0.9011 0.1550 0.7775 0.196 Uiso 1 1 calc R D 1
C55 C 0.9030(9) 0.1227(8) 0.7253(7) 0.129(9) Uiso 1 1 d . B 1
H55A H 0.8745 0.1231 0.7144 0.155 Uiso 1 1 calc R B 1
H55B H 0.9204 0.1453 0.7147 0.155 Uiso 1 1 calc R B 1
C56 C 0.9214(9) 0.0847(9) 0.7227(8) 0.080(8) Uiso 0.65 1 d P . .
H56A H 0.9245 0.0771 0.6971 0.120 Uiso 0.65 1 calc PR B 1
H56B H 0.9039 0.0636 0.7349 0.120 Uiso 0.65 1 calc PR B 1
H56C H 0.9492 0.0856 0.7341 0.120 Uiso 0.65 1 calc PR B 1
C56' C 0.933(2) 0.154(2) 0.698(2) 0.13(3) Uiso 0.35 1 d P E 2
C57 C 0.6548(7) 0.3509(7) 0.7635(7) 0.108(7) Uiso 1 1 d . . .
H57A H 0.6533 0.3535 0.7368 0.129 Uiso 1 1 calc R F 1
H57B H 0.6744 0.3728 0.7725 0.129 Uiso 1 1 calc R F 1
C58 C 0.6709(8) 0.3104(8) 0.7726(8) 0.098(8) Uiso 0.80 1 d P G 1
H58A H 0.6540 0.2880 0.7609 0.118 Uiso 1 1 calc R G 1
H58B H 0.6702 0.3061 0.7992 0.118 Uiso 1 1 calc R G 1
C59 C 0.7173(8) 0.3093(8) 0.7584(8) 0.080(8) Uiso 0.70 1 d P G 1
H59A H 0.7279 0.2802 0.7607 0.096 Uiso 0.70 1 calc PR G 1
H59B H 0.7169 0.3163 0.7322 0.096 Uiso 0.70 1 calc PR G 1
C59' C 0.7038(18) 0.3252(18) 0.7969(16) 0.069(16) Uiso 0.30 1 d P H 2
C60 C 0.7469(8) 0.3372(7) 0.7762(7) 0.121(8) Uiso 1 1 d . G 1
H60A H 0.7614 0.3542 0.7579 0.181 Uiso 1 1 calc R G 1
H60B H 0.7676 0.3204 0.7896 0.181 Uiso 1 1 calc R G 1
H60C H 0.7318 0.3556 0.7930 0.181 Uiso 1 1 calc R G 1
C61 C 0.6147(6) 0.3627(6) 0.8221(5) 0.086(6) Uiso 1 1 d . . .
H61A H 0.5861 0.3680 0.8316 0.103 Uiso 1 1 calc R G .
H61B H 0.6239 0.3352 0.8318 0.103 Uiso 1 1 calc R . .
C62 C 0.6436(6) 0.3961(6) 0.8375(5) 0.081(6) Uiso 1 1 d . G .
H62A H 0.6730 0.3900 0.8305 0.098 Uiso 1 1 calc R . .
H62B H 0.6359 0.4239 0.8275 0.098 Uiso 1 1 calc R . .
C63 C 0.6397(7) 0.3967(7) 0.8774(6) 0.094(6) Uiso 1 1 d . . .
H63A H 0.6096 0.3977 0.8840 0.113 Uiso 1 1 calc R G .
H63B H 0.6515 0.3703 0.8873 0.113 Uiso 1 1 calc R . .
C64 C 0.6605(8) 0.4311(8) 0.8939(7) 0.134(9) Uiso 1 1 d . G .
H64A H 0.6585 0.4285 0.9203 0.200 Uiso 1 1 calc R . .
H64B H 0.6471 0.4574 0.8862 0.200 Uiso 1 1 calc R . .
H64C H 0.6901 0.4312 0.8866 0.200 Uiso 1 1 calc R . .
C65 C 0.5953(6) 0.3979(6) 0.7623(6) 0.087(6) Uiso 1 1 d . . .
H65A H 0.6136 0.4216 0.7697 0.105 Uiso 1 1 calc R G .
H65B H 0.5977 0.3950 0.7356 0.105 Uiso 1 1 calc R . .
C66 C 0.5511(6) 0.4087(6) 0.7712(6) 0.092(6) Uiso 1 1 d . G .
H66A H 0.5476 0.4092 0.7979 0.110 Uiso 1 1 calc R . .
H66B H 0.5321 0.3869 0.7613 0.110 Uiso 1 1 calc R . .
C67 C 0.5388(8) 0.4510(8) 0.7560(8) 0.136(9) Uiso 1 1 d . . .
H67A H 0.5574 0.4725 0.7669 0.163 Uiso 1 1 calc R G .
H67B H 0.5098 0.4573 0.7641 0.163 Uiso 1 1 calc R . .
C68 C 0.5402(10) 0.4568(10) 0.7146(9) 0.095(10) Uiso 0.60 1 d P G .
H68A H 0.5392 0.4869 0.7088 0.142 Uiso 1 1 calc R . .
H68B H 0.5160 0.4427 0.7036 0.142 Uiso 1 1 calc R . .
H68C H 0.5662 0.4446 0.7051 0.142 Uiso 1 1 calc R . .
C69 C 0.5826(7) 0.3206(7) 0.7703(6) 0.102(7) Uiso 1 1 d . . .
H69A H 0.5544 0.3265 0.7803 0.123 Uiso 1 1 calc R G .
H69B H 0.5937 0.2957 0.7832 0.123 Uiso 1 1 calc R . .
C70 C 0.5770(15) 0.3080(15) 0.7277(14) 0.175(19) Uiso 0.70 1 d P G .
H70A H 0.6020 0.2924 0.7190 0.210 Uiso 0.50 1 calc PR . .
H70B H 0.5737 0.3336 0.7128 0.210 Uiso 0.50 1 calc PR . .
C71 C 0.5349(9) 0.2785(9) 0.7246(9) 0.097(10) Uiso 0.70 1 d P . .
H71A H 0.5359 0.2640 0.7009 0.117 Uiso 1 1 calc R G .
H71B H 0.5369 0.2565 0.7435 0.117 Uiso 1 1 calc R . .
C72 C 0.4960(12) 0.2968(12) 0.7276(11) 0.100(13) Uiso 0.50 1 d P G .
H72A H 0.4757 0.2759 0.7364 0.150 Uiso 1 1 calc R . .
H72B H 0.4870 0.3072 0.7039 0.150 Uiso 1 1 calc R . .
H72C H 0.4974 0.3202 0.7448 0.150 Uiso 1 1 calc R . .
C73 C 0.1058(6) 0.4341(6) 0.8160(5) 0.079(5) Uiso 1 1 d . . .
H73A H 0.0845 0.4554 0.8094 0.095 Uiso 1 1 calc R . .
H73B H 0.1303 0.4380 0.7997 0.095 Uiso 1 1 calc R . .
C74 C 0.1198(9) 0.4421(8) 0.8545(8) 0.137(9) Uiso 1 1 d . . .
H74A H 0.1446 0.4243 0.8600 0.165 Uiso 1 1 calc R . .
H74B H 0.0969 0.4341 0.8713 0.165 Uiso 1 1 calc R . .
C75 C 0.1317(11) 0.4900(11) 0.8607(11) 0.135(13) Uiso 0.70 1 d P . .
H75A H 0.1608 0.4931 0.8516 0.162 Uiso 1 1 calc R . .
H75B H 0.1136 0.5062 0.8439 0.162 Uiso 1 1 calc R . .
C76 C 0.1305(13) 0.5118(13) 0.8929(11) 0.092(12) Uiso 0.50 1 d P . .
H76A H 0.1536 0.5323 0.8935 0.138 Uiso 0.50 1 calc PR . .
H76B H 0.1336 0.4921 0.9132 0.138 Uiso 0.50 1 calc PR . .
H76C H 0.1036 0.5266 0.8950 0.138 Uiso 0.50 1 calc PR . .
C77 C 0.0471(6) 0.3869(6) 0.8292(6) 0.086(6) Uiso 1 1 d . . .
H77A H 0.0522 0.3894 0.8556 0.103 Uiso 1 1 calc R . .
H77B H 0.0379 0.3576 0.8245 0.103 Uiso 1 1 calc R . .
C78 C 0.0108(7) 0.4163(7) 0.8192(7) 0.115(8) Uiso 1 1 d . . .
H78A H 0.0213 0.4456 0.8194 0.139 Uiso 1 1 calc R . .
H78B H 0.0017 0.4099 0.7941 0.139 Uiso 1 1 calc R . .
C79 C -0.0268(6) 0.4137(7) 0.8435(6) 0.095(6) Uiso 1 1 d . . .
H79A H -0.0339 0.3838 0.8476 0.114 Uiso 1 1 calc R . .
H79B H -0.0511 0.4270 0.8312 0.114 Uiso 1 1 calc R . .
C80 C -0.0198(7) 0.4355(7) 0.8807(6) 0.113(8) Uiso 1 1 d . . .
H80A H -0.0460 0.4351 0.8946 0.170 Uiso 1 1 calc R . .
H80B H -0.0110 0.4647 0.8768 0.170 Uiso 1 1 calc R . .
H80C H 0.0021 0.4205 0.8942 0.170 Uiso 1 1 calc R . .
C81 C 0.0823(7) 0.3901(6) 0.7690(6) 0.095(6) Uiso 1 1 d . . .
H81A H 0.1093 0.3960 0.7568 0.114 Uiso 1 1 calc R . .
H81B H 0.0619 0.4119 0.7613 0.114 Uiso 1 1 calc R . .
C82 C 0.0658(8) 0.3459(8) 0.7561(7) 0.129(9) Uiso 1 1 d . . .
H82A H 0.0400 0.3385 0.7696 0.154 Uiso 1 1 calc R . .
H82B H 0.0873 0.3242 0.7611 0.154 Uiso 1 1 calc R . .
C83 C 0.0556(9) 0.3471(9) 0.7129(8) 0.145(10) Uiso 1 1 d . . .
H83A H 0.0805 0.3572 0.6993 0.174 Uiso 1 1 calc R . .
H83B H 0.0484 0.3186 0.7041 0.174 Uiso 1 1 calc R . .
C84 C 0.0222(8) 0.3741(8) 0.7077(7) 0.130(9) Uiso 1 1 d . . .
H84A H 0.0247 0.3876 0.6839 0.195 Uiso 1 1 calc R . .
H84B H 0.0223 0.3957 0.7267 0.195 Uiso 1 1 calc R . .
H84C H -0.0042 0.3582 0.7088 0.195 Uiso 1 1 calc R . .
C85 C 0.1148(8) 0.3567(7) 0.8210(7) 0.123(9) Uiso 1 1 d . . .
H85A H 0.1009 0.3310 0.8117 0.147 Uiso 1 1 calc R . .
H85B H 0.1141 0.3550 0.8478 0.147 Uiso 1 1 calc R . .
C86 C 0.1605(8) 0.3550(8) 0.8095(8) 0.138(10) Uiso 1 1 d D . .
H86A H 0.1736 0.3819 0.8171 0.166 Uiso 1 1 calc R . .
H86B H 0.1608 0.3547 0.7826 0.166 Uiso 1 1 calc R . .
C87 C 0.1898(9) 0.3194(8) 0.8223(7) 0.143(10) Uiso 1 1 d D . .
H87A H 0.1749 0.2922 0.8205 0.172 Uiso 1 1 calc R . .
H87B H 0.2148 0.3182 0.8064 0.172 Uiso 1 1 calc R . .
C88 C 0.2029(17) 0.3262(18) 0.8592(10) 0.16(2) Uiso 0.50 1 d PD . .
H88A H 0.2178 0.3012 0.8680 0.237 Uiso 0.50 1 calc PR . .
H88B H 0.1781 0.3313 0.8744 0.237 Uiso 0.50 1 calc PR . .
H88C H 0.2216 0.3506 0.8602 0.237 Uiso 0.50 1 calc PR . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O20 1.677(10) . ?
Mo1 O18 1.684(8) . ?
Mo1 O2 1.905(8) . ?
Mo1 O19 1.959(8) . ?
Mo1 O8 2.345(10) . ?
Mo1 O15 2.349(8) . ?
Mo2 O24 1.695(9) . ?
Mo2 O7 1.724(8) . ?
Mo2 O17 1.922(8) . ?
Mo2 O5 1.927(9) . ?
Mo2 O3 2.320(9) . ?
Mo2 O1 2.439(8) . ?
Mo3 O21 1.695(9) . ?
Mo3 O10 1.716(8) . ?
Mo3 O16 1.919(9) . ?
Mo3 O2 1.928(8) . ?
Mo3 O12 2.327(9) . ?
Mo3 O15 2.417(8) . ?
Mo4 O23 1.683(9) . ?
Mo4 O13 1.707(8) . ?
Mo4 O14 1.920(8) . ?
Mo4 O17 1.936(8) . ?
Mo4 O4 2.331(9) . ?
Mo4 O1 2.349(8) . ?
Mo5 O11 1.704(9) . ?
Mo5 O9 1.713(9) . ?
Mo5 O5 1.897(10) . ?
Mo5 O19 1.899(10) . ?
Mo5 O3 2.332(8) . ?
Mo5 O8 2.388(8) . ?
Mo6 O6 1.716(9) . ?
Mo6 O22 1.718(9) . ?
Mo6 O14 1.910(9) . ?
Mo6 O16 1.931(9) . ?
Mo6 O12 2.316(9) . ?
Mo6 O4 2.415(8) . ?
Mn O15 1.917(9) . ?
Mn O1 1.942(9) . ?
Mn O8 1.944(8) . ?
Mn O4 1.950(8) . ?
Mn O3 2.078(8) . ?
Mn O12 2.092(8) . ?
O1 C23 1.433(15) . ?
O3 C13 1.463(15) . ?
O4 C11 1.434(15) . ?
O8 C24 1.451(14) . ?
O12 C22 1.443(15) . ?
O15 C12 1.466(14) . ?
O25 O25' 1.22(5) . ?
O26' O26 1.07(5) . ?
O27' O27 1.41(4) . ?
O28 O28" 1.20(3) . ?
O28' O28" 1.21(4) . ?
N1 C14 1.222(18) . ?
N1 C10 1.485(17) . ?
N2 C25 1.273(18) . ?
N2 C21 1.443(17) . ?
N3 C53 1.46(3) . ?
N3 C41 1.46(2) . ?
N3 C49 1.49(3) . ?
N3 C45 1.58(3) . ?
N4 C65 1.50(2) . ?
N4 C57 1.52(3) . ?
N4 C69 1.55(3) . ?
N4 C61 1.58(3) . ?
N5 C73 1.42(2) . ?
N5 C85 1.49(2) . ?
N5 C77 1.52(2) . ?
N5 C81 1.53(3) . ?
C10 C13 1.509(17) . ?
C10 C12 1.521(17) . ?
C10 C11 1.529(18) . ?
C14 C15 1.46(2) . ?
C15 C16 1.30(2) . ?
C15 C20 1.40(3) . ?
C16 C17 1.38(3) . ?
C17 C18 1.35(3) . ?
C18 C19 1.29(3) . ?
C19 C20 1.49(4) . ?
C21 C23 1.533(19) . ?
C21 C24 1.535(19) . ?
C21 C22 1.585(19) . ?
C25 C26 1.50(2) . ?
C26 C27 1.43(2) . ?
C26 C31 1.43(2) . ?
C27 C28 1.39(2) . ?
C28 C29 1.35(3) . ?
C29 C30 1.33(3) . ?
C30 C31 1.38(2) . ?
C41 C42 1.46(3) . ?
C42 C43 1.41(3) . ?
C43 C44 1.41(3) . ?
C45 C46 1.55(3) . ?
C46 C47 1.49(3) . ?
C47 C48 1.551(18) . ?
C49 C50 1.52(3) . ?
C50 C51 1.61(3) . ?
C51 C52 1.54(2) . ?
C53 C54 1.56(3) . ?
C54 C55 1.66(4) . ?
C55 C56 1.35(3) . ?
C57 C58 1.43(3) . ?
C58 C59 1.56(3) . ?
C59 C60 1.45(3) . ?
C61 C62 1.51(3) . ?
C62 C63 1.48(3) . ?
C63 C64 1.41(3) . ?
C65 C66 1.49(2) . ?
C66 C67 1.51(3) . ?
C67 C68 1.54(4) . ?
C69 C70 1.63(5) . ?
C70 C71 1.64(5) . ?
C71 C72 1.37(4) . ?
C73 C74 1.51(3) . ?
C74 C75 1.59(4) . ?
C75 C76 1.38(5) . ?
C77 C78 1.53(3) . ?
C78 C79 1.50(3) . ?
C79 C80 1.56(3) . ?
C81 C82 1.57(3) . ?
C82 C83 1.63(3) . ?
C83 C84 1.38(3) . ?
C85 C86 1.52(3) . ?
C86 C87 1.541(17) . ?
C87 C88 1.44(2) . ?

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
_geom_angle_publ_flag
O20 Mo1 O18 104.2(5) . . ?
O20 Mo1 O2 102.7(4) . . ?
O18 Mo1 O2 98.3(4) . . ?
O20 Mo1 O19 98.3(4) . . ?
O18 Mo1 O19 102.3(4) . . ?
O2 Mo1 O19 145.8(4) . . ?
O20 Mo1 O8 160.6(4) . . ?
O18 Mo1 O8 94.1(4) . . ?
O2 Mo1 O8 80.8(3) . . ?
O19 Mo1 O8 70.9(3) . . ?
O20 Mo1 O15 93.7(4) . . ?
O18 Mo1 O15 161.2(4) . . ?
O2 Mo1 O15 71.7(3) . . ?
O19 Mo1 O15 80.4(3) . . ?
O8 Mo1 O15 69.0(3) . . ?
O24 Mo2 O7 106.1(5) . . ?
O24 Mo2 O17 101.5(4) . . ?
O7 Mo2 O17 98.9(4) . . ?
O24 Mo2 O5 98.7(4) . . ?
O7 Mo2 O5 103.2(4) . . ?
O17 Mo2 O5 144.3(4) . . ?
O24 Mo2 O3 158.9(4) . . ?
O7 Mo2 O3 94.0(4) . . ?
O17 Mo2 O3 81.0(3) . . ?
O5 Mo2 O3 69.9(3) . . ?
O24 Mo2 O1 89.4(4) . . ?
O7 Mo2 O1 163.1(4) . . ?
O17 Mo2 O1 70.8(3) . . ?
O5 Mo2 O1 80.4(3) . . ?
O3 Mo2 O1 71.5(3) . . ?
O21 Mo3 O10 104.6(5) . . ?
O21 Mo3 O16 97.1(4) . . ?
O10 Mo3 O16 102.7(4) . . ?
O21 Mo3 O2 102.0(4) . . ?
O10 Mo3 O2 100.4(4) . . ?
O16 Mo3 O2 145.1(4) . . ?
O21 Mo3 O12 159.5(4) . . ?
O10 Mo3 O12 94.5(4) . . ?
O16 Mo3 O12 71.1(4) . . ?
O2 Mo3 O12 81.4(4) . . ?
O21 Mo3 O15 90.8(4) . . ?
O10 Mo3 O15 163.4(4) . . ?
O16 Mo3 O15 81.0(3) . . ?
O2 Mo3 O15 69.8(3) . . ?
O12 Mo3 O15 71.2(3) . . ?
O23 Mo4 O13 106.2(5) . . ?
O23 Mo4 O14 97.7(4) . . ?
O13 Mo4 O14 101.9(4) . . ?
O23 Mo4 O17 102.6(4) . . ?
O13 Mo4 O17 97.5(4) . . ?
O14 Mo4 O17 146.6(4) . . ?
O23 Mo4 O4 160.6(4) . . ?
O13 Mo4 O4 91.9(4) . . ?
O14 Mo4 O4 71.3(3) . . ?
O17 Mo4 O4 81.3(3) . . ?
O23 Mo4 O1 93.0(4) . . ?
O13 Mo4 O1 160.1(4) . . ?
O14 Mo4 O1 80.1(3) . . ?
O17 Mo4 O1 72.7(3) . . ?
O4 Mo4 O1 69.8(3) . . ?
O11 Mo5 O9 105.8(4) . . ?
O11 Mo5 O5 99.5(4) . . ?
O9 Mo5 O5 103.4(4) . . ?
O11 Mo5 O19 101.1(4) . . ?
O9 Mo5 O19 97.9(4) . . ?
O5 Mo5 O19 144.9(3) . . ?
O11 Mo5 O3 160.0(4) . . ?
O9 Mo5 O3 93.5(4) . . ?
O5 Mo5 O3 70.1(3) . . ?
O19 Mo5 O3 81.2(3) . . ?
O11 Mo5 O8 90.0(4) . . ?
O9 Mo5 O8 162.3(4) . . ?
O5 Mo5 O8 81.1(4) . . ?
O19 Mo5 O8 70.8(3) . . ?
O3 Mo5 O8 71.8(3) . . ?
O6 Mo6 O22 104.2(5) . . ?
O6 Mo6 O14 100.6(4) . . ?
O22 Mo6 O14 101.1(4) . . ?
O6 Mo6 O16 102.8(4) . . ?
O22 Mo6 O16 97.4(4) . . ?
O14 Mo6 O16 145.5(3) . . ?
O6 Mo6 O12 92.7(4) . . ?
O22 Mo6 O12 161.5(4) . . ?
O14 Mo6 O12 82.8(3) . . ?
O16 Mo6 O12 71.1(3) . . ?
O6 Mo6 O4 162.5(4) . . ?
O22 Mo6 O4 92.1(4) . . ?
O14 Mo6 O4 69.5(3) . . ?
O16 Mo6 O4 81.0(4) . . ?
O12 Mo6 O4 72.2(3) . . ?
O15 Mn O1 179.1(4) . . ?
O15 Mn O8 87.0(4) . . ?
O1 Mn O8 93.2(4) . . ?
O15 Mn O4 92.9(4) . . ?
O1 Mn O4 86.9(4) . . ?
O8 Mn O4 179.9(5) . . ?
O15 Mn O3 93.4(3) . . ?
O1 Mn O3 87.5(3) . . ?
O8 Mn O3 86.9(3) . . ?
O4 Mn O3 93.2(3) . . ?
O15 Mn O12 87.1(4) . . ?
O1 Mn O12 92.1(4) . . ?
O8 Mn O12 92.8(4) . . ?
O4 Mn O12 87.1(3) . . ?
O3 Mn O12 179.4(4) . . ?
C23 O1 Mn 116.7(8) . . ?
C23 O1 Mo4 122.2(7) . . ?
Mn O1 Mo4 101.4(3) . . ?
C23 O1 Mo2 121.5(7) . . ?
Mn O1 Mo2 100.5(3) . . ?
Mo4 O1 Mo2 89.3(3) . . ?
Mo1 O2 Mo3 122.6(4) . . ?
C13 O3 Mn 112.2(7) . . ?
C13 O3 Mo2 122.0(7) . . ?
Mn O3 Mo2 100.5(3) . . ?
C13 O3 Mo5 125.3(7) . . ?
Mn O3 Mo5 99.6(3) . . ?
Mo2 O3 Mo5 92.5(3) . . ?
C11 O4 Mn 115.9(7) . . ?
C11 O4 Mo4 121.0(8) . . ?
Mn O4 Mo4 101.8(4) . . ?
C11 O4 Mo6 121.8(8) . . ?
Mn O4 Mo6 100.8(3) . . ?
Mo4 O4 Mo6 90.7(3) . . ?
Mo5 O5 Mo2 122.9(4) . . ?
C24 O8 Mn 116.8(7) . . ?
C24 O8 Mo1 119.4(8) . . ?
Mn O8 Mo1 101.7(3) . . ?
C24 O8 Mo5 121.7(7) . . ?
Mn O8 Mo5 101.7(3) . . ?
Mo1 O8 Mo5 90.7(3) . . ?
C22 O12 Mn 115.1(7) . . ?
C22 O12 Mo6 123.0(7) . . ?
Mn O12 Mo6 99.9(4) . . ?
C22 O12 Mo3 121.6(8) . . ?
Mn O12 Mo3 99.7(3) . . ?
Mo6 O12 Mo3 92.4(3) . . ?
Mo6 O14 Mo4 123.6(4) . . ?
C12 O15 Mn 116.4(7) . . ?
C12 O15 Mo1 118.2(7) . . ?
Mn O15 Mo1 102.4(4) . . ?
C12 O15 Mo3 123.3(7) . . ?
Mn O15 Mo3 102.0(3) . . ?
Mo1 O15 Mo3 89.7(3) . . ?
Mo3 O16 Mo6 121.1(4) . . ?
Mo2 O17 Mo4 121.4(4) . . ?
Mo5 O19 Mo1 121.6(4) . . ?
O28 O28" O28' 131(3) . . ?
C14 N1 C10 123.5(13) . . ?
C25 N2 C21 121.5(13) . . ?
C53 N3 C41 112.0(18) . . ?
C53 N3 C49 103.8(18) . . ?
C41 N3 C49 115.0(18) . . ?
C53 N3 C45 109.8(18) . . ?
C41 N3 C45 106.4(17) . . ?
C49 N3 C45 109.9(17) . . ?
C65 N4 C57 106.1(17) . . ?
C65 N4 C69 110.8(17) . . ?
C57 N4 C69 109.0(17) . . ?
C65 N4 C61 112.1(17) . . ?
C57 N4 C61 109.9(17) . . ?
C69 N4 C61 109.0(17) . . ?
C73 N5 C85 117.2(17) . . ?
C73 N5 C77 112.9(16) . . ?
C85 N5 C77 104.2(16) . . ?
C73 N5 C81 106.0(15) . . ?
C85 N5 C81 106.8(17) . . ?
C77 N5 C81 109.6(16) . . ?
N1 C10 C13 104.1(10) . . ?
N1 C10 C12 102.4(10) . . ?
C13 C10 C12 112.3(10) . . ?
N1 C10 C11 112.5(10) . . ?
C13 C10 C11 112.7(11) . . ?
C12 C10 C11 112.1(11) . . ?
O4 C11 C10 114.6(10) . . ?
O15 C12 C10 113.5(10) . . ?
O3 C13 C10 115.2(10) . . ?
N1 C14 C15 121.5(16) . . ?
C16 C15 C20 118.0(19) . . ?
C16 C15 C14 124.4(15) . . ?
C20 C15 C14 118(2) . . ?
C15 C16 C17 120.9(17) . . ?
C18 C17 C16 123(2) . . ?
C19 C18 C17 119(3) . . ?
C18 C19 C20 118(3) . . ?
C15 C20 C19 118(3) . . ?
N2 C21 C23 103.1(11) . . ?
N2 C21 C24 114.6(11) . . ?
C23 C21 C24 112.6(11) . . ?
N2 C21 C22 102.3(11) . . ?
C23 C21 C22 112.3(11) . . ?
C24 C21 C22 111.3(11) . . ?
O12 C22 C21 112.6(10) . . ?
O1 C23 C21 114.9(11) . . ?
O8 C24 C21 114.0(10) . . ?
N2 C25 C26 124.5(15) . . ?
C27 C26 C31 121.5(13) . . ?
C27 C26 C25 119.6(14) . . ?
C31 C26 C25 118.9(15) . . ?
C28 C27 C26 115.0(16) . . ?
C29 C28 C27 124.4(19) . . ?
C30 C29 C28 118.7(17) . . ?
C29 C30 C31 124.6(19) . . ?
C30 C31 C26 115.8(19) . . ?
C42 C41 N3 118.8(19) . . ?
C43 C42 C41 117(2) . . ?
C42 C43 C44 124(2) . . ?
C46 C45 N3 121(2) . . ?
C47 C46 C45 111(2) . . ?
C46 C47 C48 113(2) . . ?
N3 C49 C50 113.3(19) . . ?
C49 C50 C51 106.3(18) . . ?
C52 C51 C50 108.8(16) . . ?
N3 C53 C54 119(2) . . ?
C53 C54 C55 115(2) . . ?
C56 C55 C54 97(2) . . ?
C58 C57 N4 112(2) . . ?
C57 C58 C59 106(2) . . ?
C60 C59 C58 117(2) . . ?
C62 C61 N4 118.2(17) . . ?
C63 C62 C61 109.5(17) . . ?
C64 C63 C62 114(2) . . ?
C66 C65 N4 115.1(17) . . ?
C65 C66 C67 111.6(19) . . ?
C66 C67 C68 118(2) . . ?
N4 C69 C70 118(2) . . ?
C69 C70 C71 107(3) . . ?
C72 C71 C70 119(3) . . ?
N5 C73 C74 114.6(18) . . ?
C73 C74 C75 112(2) . . ?
C76 C75 C74 127(3) . . ?
N5 C77 C78 117.3(17) . . ?
C79 C78 C77 115.1(19) . . ?
C78 C79 C80 112.9(19) . . ?
N5 C81 C82 114.2(18) . . ?
C81 C82 C83 110(2) . . ?
C84 C83 C82 108(2) . . ?
N5 C85 C86 119(2) . . ?
C85 C86 C87 121(2) . . ?
C88 C87 C86 111(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        22.03
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.51
_refine_diff_density_rms         0.11

# Attachment 'compound3.cif'

data_ys09601
_database_code_depnum_ccdc_archive 'CCDC 733963'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H144 Mn Mo6 N5 O29'
_chemical_formula_weight         2186.51

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   24.516(3)
_cell_length_b                   15.4509(17)
_cell_length_c                   24.233(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.577(5)
_cell_angle_gamma                90.00
_cell_volume                     9150.1(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8987
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      24.9

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4504
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7661
_exptl_absorpt_correction_T_max  0.7945
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            135771
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         24.99
_reflns_number_total             16069
_reflns_number_gt                12863
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Apex2
_computing_cell_refinement       Apex2
_computing_data_reduction        Apex2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0273P)²+31.9899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000031(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16069
_refine_ls_number_parameters     993
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.471601(14) 0.53103(2) 0.131330(13) 0.01433(9) Uani 1 1 d . . .
Mo2 Mo 0.413238(14) 0.36450(2) 0.059477(14) 0.01397(8) Uani 1 1 d . . .
Mo3 Mo 0.559617(14) 0.66355(2) 0.073507(14) 0.01341(8) Uani 1 1 d . . .
Mo4 Mo 0.093121(14) 0.38098(2) 0.577525(15) 0.01703(9) Uani 1 1 d . . .
Mo5 Mo 0.106350(14) 0.41300(2) 0.441170(14) 0.01557(9) Uani 1 1 d . . .
Mo6 Mo -0.013127(14) 0.46984(2) 0.636226(14) 0.01555(9) Uani 1 1 d . . .
Mn1 Mn 0.5000 0.5000 0.0000 0.01012(17) Uani 1 2 d S . .
Mn2 Mn 0.0000 0.5000 0.5000 0.01221(18) Uani 1 2 d S . .
O1 O 0.54234(10) 0.51034(17) 0.06992(10) 0.0126(6) Uani 1 1 d . . .
O2 O 0.43286(11) 0.51232(17) 0.04175(11) 0.0163(6) Uani 1 1 d . . .
O3 O 0.49127(11) 0.36955(18) 0.00918(10) 0.0155(6) Uani 1 1 d . . .
O4 O 0.51860(12) 0.52599(19) 0.18735(11) 0.0231(7) Uani 1 1 d . . .
O5 O 0.41128(12) 0.55942(19) 0.15665(12) 0.0241(7) Uani 1 1 d . . .
O6 O 0.46381(11) 0.40790(18) 0.11813(10) 0.0162(6) Uani 1 1 d . . .
O7 O 0.35189(12) 0.3917(2) 0.08269(12) 0.0265(7) Uani 1 1 d . . .
O8 O 0.42023(12) 0.25606(19) 0.07082(11) 0.0232(7) Uani 1 1 d . . .
O9 O 0.39021(11) 0.36822(18) -0.01967(11) 0.0159(6) Uani 1 1 d . . .
O10 O 0.55404(12) 0.77337(18) 0.06553(12) 0.0216(7) Uani 1 1 d . . .
O11 O 0.48922(11) 0.64094(17) 0.10006(11) 0.0153(6) Uani 1 1 d . . .
O12 O 0.60122(12) 0.64830(19) 0.13248(11) 0.0218(7) Uani 1 1 d . . .
O13 O 0.03258(11) 0.38352(18) 0.49451(11) 0.0166(6) Uani 1 1 d . . .
O14 O 0.04778(11) 0.51522(17) 0.57395(11) 0.0167(6) Uani 1 1 d . . .
O15 O 0.05689(10) 0.54236(17) 0.45671(11) 0.0142(6) Uani 1 1 d . . .
O16 O 0.02468(11) 0.36977(18) 0.61092(11) 0.0171(6) Uani 1 1 d . . .
O17 O 0.10509(12) 0.27314(19) 0.56832(12) 0.0245(7) Uani 1 1 d . . .
O18 O 0.13758(12) 0.4120(2) 0.63159(12) 0.0254(7) Uani 1 1 d . . .
O19 O 0.12971(11) 0.43340(18) 0.51794(11) 0.0180(6) Uani 1 1 d . . .
O20 O 0.12425(12) 0.30715(19) 0.43278(12) 0.0235(7) Uani 1 1 d . . .
O21 O 0.15598(11) 0.47132(19) 0.41295(12) 0.0218(7) Uani 1 1 d . . .
O22 O 0.04655(11) 0.42097(18) 0.38528(11) 0.0171(6) Uani 1 1 d . . .
O23 O 0.02707(12) 0.5025(2) 0.69331(12) 0.0240(7) Uani 1 1 d . . .
O24 O -0.06683(11) 0.41668(19) 0.66147(12) 0.0220(7) Uani 1 1 d . . .
O25 O 0.6763(2) 0.1672(3) 0.0615(3) 0.118(3) Uani 1 1 d . . .
H25 H 0.6537 0.2067 0.0531 0.176 Uiso 1 1 calc R . .
O26 O -0.09607(15) 0.0897(2) 0.44347(19) 0.0494(11) Uani 1 1 d . . .
H26 H -0.0829 0.1363 0.4565 0.074 Uiso 1 1 calc R . .
N1 N 0.63639(14) 0.3219(2) 0.05207(14) 0.0201(8) Uani 1 1 d . . .
N2 N -0.09440(14) 0.2597(2) 0.45845(14) 0.0194(8) Uani 1 1 d . . .
N3 N 0.29844(13) 0.3821(2) 0.49338(14) 0.0180(8) Uani 1 1 d . . .
N4 N 0.0640(2) 0.2905(3) 0.24347(18) 0.0564(14) Uani 1 1 d D . .
N5 N 0.4922(2) 0.8004(3) 0.23332(17) 0.0508(14) Uani 1 1 d D . .
C10 C 0.59198(17) 0.3836(3) 0.03522(17) 0.0176(9) Uani 1 1 d . . .
C11 C 0.58544(17) 0.4484(3) 0.08280(16) 0.0174(9) Uani 1 1 d . . .
H11A H 0.5775 0.4160 0.1165 0.021 Uiso 1 1 calc R . .
H11B H 0.6204 0.4797 0.0910 0.021 Uiso 1 1 calc R . .
C12 C 0.54122(16) 0.3246(3) 0.02566(17) 0.0183(9) Uani 1 1 d . . .
H12A H 0.5482 0.2816 -0.0032 0.022 Uiso 1 1 calc R . .
H12B H 0.5363 0.2925 0.0603 0.022 Uiso 1 1 calc R . .
C13 C 0.39194(17) 0.5713(3) 0.01785(16) 0.0174(9) Uani 1 1 d . . .
H13A H 0.3849 0.6160 0.0456 0.021 Uiso 1 1 calc R . .
H13B H 0.3574 0.5390 0.0092 0.021 Uiso 1 1 calc R . .
C14 C 0.68444(19) 0.3496(3) 0.0671(2) 0.0291(11) Uani 1 1 d . . .
H14 H 0.6909 0.4102 0.0679 0.035 Uiso 1 1 calc R . .
C15 C 0.72983(18) 0.2908(3) 0.08335(19) 0.0269(11) Uani 1 1 d . . .
C16 C 0.7797(2) 0.3244(4) 0.1037(3) 0.069(2) Uani 1 1 d . . .
H16 H 0.7842 0.3854 0.1061 0.083 Uiso 1 1 calc R . .
C17 C 0.8233(2) 0.2711(4) 0.1208(3) 0.073(2) Uani 1 1 d . . .
H17 H 0.8574 0.2953 0.1344 0.088 Uiso 1 1 calc R . .
C18 C 0.8167(2) 0.1832(4) 0.1178(2) 0.0359(13) Uani 1 1 d . . .
H18 H 0.8460 0.1460 0.1301 0.043 Uiso 1 1 calc R . .
C19 C 0.7685(2) 0.1494(4) 0.0976(2) 0.0472(15) Uani 1 1 d . . .
H19 H 0.7646 0.0884 0.0948 0.057 Uiso 1 1 calc R . .
C20 C 0.7243(2) 0.2024(3) 0.0806(2) 0.0412(14) Uani 1 1 d . . .
C21 C -0.06526(16) 0.3427(3) 0.47084(17) 0.0167(9) Uani 1 1 d . . .
C22 C -0.00504(16) 0.3138(3) 0.48002(18) 0.0190(9) Uani 1 1 d . . .
H22A H -0.0019 0.2699 0.5099 0.023 Uiso 1 1 calc R . .
H22B H 0.0057 0.2858 0.4458 0.023 Uiso 1 1 calc R . .
C23 C 0.07563(17) 0.5968(3) 0.57977(17) 0.0190(9) Uani 1 1 d . . .
H23A H 0.1154 0.5860 0.5860 0.023 Uiso 1 1 calc R . .
H23B H 0.0638 0.6267 0.6129 0.023 Uiso 1 1 calc R . .
C24 C 0.08569(16) 0.6199(3) 0.47573(17) 0.0185(9) Uani 1 1 d . . .
H24A H 0.0815 0.6643 0.4463 0.022 Uiso 1 1 calc R . .
H24B H 0.1252 0.6065 0.4822 0.022 Uiso 1 1 calc R . .
C25 C -0.14565(19) 0.2591(3) 0.4473(2) 0.0301(11) Uani 1 1 d . . .
H25A H -0.1649 0.3123 0.4487 0.036 Uiso 1 1 calc R . .
C26 C -0.17697(18) 0.1803(3) 0.43243(19) 0.0244(10) Uani 1 1 d . . .
C27 C -0.2325(2) 0.1848(3) 0.4176(3) 0.0442(14) Uani 1 1 d . . .
H27 H -0.2503 0.2394 0.4185 0.053 Uiso 1 1 calc R . .
C28 C -0.2631(2) 0.1128(4) 0.4016(2) 0.0414(14) Uani 1 1 d . . .
H28 H -0.3012 0.1177 0.3914 0.050 Uiso 1 1 calc R . .
C29 C -0.2373(2) 0.0339(4) 0.4006(2) 0.0430(14) Uani 1 1 d . . .
H29 H -0.2581 -0.0163 0.3905 0.052 Uiso 1 1 calc R . .
C30 C -0.1813(2) 0.0259(3) 0.4141(2) 0.0437(14) Uani 1 1 d . . .
H30 H -0.1638 -0.0288 0.4118 0.052 Uiso 1 1 calc R . .
C31 C -0.1509(2) 0.0993(3) 0.4311(2) 0.0344(12) Uani 1 1 d . . .
C32 C 0.35979(17) 0.3995(3) 0.49223(17) 0.0194(9) Uiso 1 1 d . . .
H32A H 0.3746 0.4157 0.5300 0.023 Uiso 1 1 calc R . .
H32B H 0.3779 0.3451 0.4823 0.023 Uiso 1 1 calc R . .
C33 C 0.37499(18) 0.4699(3) 0.4524(2) 0.0308(11) Uani 1 1 d . . .
H33A H 0.3543 0.5233 0.4594 0.037 Uiso 1 1 calc R . .
H33B H 0.3647 0.4511 0.4139 0.037 Uiso 1 1 calc R . .
C34 C 0.43604(19) 0.4891(3) 0.4590(2) 0.0295(11) Uani 1 1 d . . .
H34A H 0.4465 0.5045 0.4981 0.035 Uiso 1 1 calc R . .
H34B H 0.4564 0.4362 0.4503 0.035 Uiso 1 1 calc R . .
C35 C 0.4525(2) 0.5621(4) 0.4220(3) 0.0508(16) Uani 1 1 d . . .
H35A H 0.4448 0.5454 0.3832 0.076 Uiso 1 1 calc R . .
H35B H 0.4916 0.5738 0.4294 0.076 Uiso 1 1 calc R . .
H35C H 0.4316 0.6142 0.4296 0.076 Uiso 1 1 calc R . .
C36 C 0.26953(17) 0.4600(3) 0.51702(17) 0.0195(9) Uani 1 1 d . . .
H36A H 0.2802 0.5125 0.4971 0.023 Uiso 1 1 calc R . .
H36B H 0.2296 0.4523 0.5090 0.023 Uiso 1 1 calc R . .
C37 C 0.28088(18) 0.4760(3) 0.57880(18) 0.0229(10) Uani 1 1 d . . .
H37A H 0.3200 0.4901 0.5874 0.027 Uiso 1 1 calc R . .
H37B H 0.2722 0.4235 0.5998 0.027 Uiso 1 1 calc R . .
C38 C 0.2454(2) 0.5512(3) 0.5951(2) 0.0323(12) Uani 1 1 d . . .
H38A H 0.2067 0.5382 0.5832 0.039 Uiso 1 1 calc R . .
H38B H 0.2559 0.6038 0.5752 0.039 Uiso 1 1 calc R . .
C39 C 0.2505(2) 0.5692(4) 0.6572(2) 0.0416(13) Uani 1 1 d . . .
H39A H 0.2374 0.5189 0.6770 0.062 Uiso 1 1 calc R . .
H39B H 0.2284 0.6200 0.6650 0.062 Uiso 1 1 calc R . .
H39C H 0.2889 0.5804 0.6695 0.062 Uiso 1 1 calc R . .
C40 C 0.27147(17) 0.3689(3) 0.43510(17) 0.0222(10) Uani 1 1 d . . .
H40A H 0.2322 0.3563 0.4380 0.027 Uiso 1 1 calc R . .
H40B H 0.2737 0.4241 0.4146 0.027 Uiso 1 1 calc R . .
C41 C 0.29523(18) 0.2976(3) 0.40100(18) 0.0245(10) Uani 1 1 d . . .
H41A H 0.2931 0.2413 0.4203 0.029 Uiso 1 1 calc R . .
H41B H 0.3341 0.3100 0.3958 0.029 Uiso 1 1 calc R . .
C42 C 0.2620(2) 0.2939(4) 0.3448(2) 0.0377(13) Uani 1 1 d . . .
H42A H 0.2228 0.2869 0.3508 0.045 Uiso 1 1 calc R . .
H42B H 0.2663 0.3495 0.3252 0.045 Uiso 1 1 calc R . .
C43 C 0.2796(2) 0.2199(4) 0.3083(2) 0.0428(14) Uani 1 1 d . . .
H43A H 0.3180 0.2276 0.3009 0.064 Uiso 1 1 calc R . .
H43B H 0.2568 0.2200 0.2732 0.064 Uiso 1 1 calc R . .
H43C H 0.2753 0.1646 0.3273 0.064 Uiso 1 1 calc R . .
C44 C 0.29194(16) 0.3020(3) 0.52892(18) 0.0195(9) Uani 1 1 d . . .
H44A H 0.3092 0.2524 0.5112 0.023 Uiso 1 1 calc R . .
H44B H 0.3121 0.3115 0.5654 0.023 Uiso 1 1 calc R . .
C45 C 0.23335(17) 0.2784(3) 0.5380(2) 0.0283(11) Uani 1 1 d . . .
H45A H 0.2146 0.2579 0.5028 0.034 Uiso 1 1 calc R . .
H45B H 0.2138 0.3304 0.5499 0.034 Uiso 1 1 calc R . .
C46 C 0.2310(2) 0.2073(3) 0.5821(2) 0.0354(12) Uani 1 1 d . . .
H46A H 0.1937 0.1823 0.5797 0.043 Uiso 1 1 calc R . .
H46B H 0.2568 0.1605 0.5739 0.043 Uiso 1 1 calc R . .
C47 C 0.2450(3) 0.2388(4) 0.6403(3) 0.0606(18) Uani 1 1 d . . .
H47A H 0.2828 0.2601 0.6439 0.091 Uiso 1 1 calc R . .
H47B H 0.2413 0.1910 0.6664 0.091 Uiso 1 1 calc R . .
H47C H 0.2201 0.2857 0.6487 0.091 Uiso 1 1 calc R . .
C48 C 0.0183(3) 0.2775(5) 0.2819(3) 0.0641(19) Uani 1 1 d . A .
H48A H 0.0351 0.2673 0.3198 0.077 Uiso 1 1 calc R . .
H48B H -0.0032 0.3317 0.2826 0.077 Uiso 1 1 calc R . .
C49 C -0.0205(3) 0.2039(6) 0.2666(3) 0.083(3) Uani 1 1 d . . .
H49A H -0.0007 0.1482 0.2711 0.100 Uiso 1 1 calc R A .
H49B H -0.0344 0.2094 0.2272 0.100 Uiso 1 1 calc R . .
C50 C -0.0696(4) 0.2045(7) 0.3038(4) 0.106(3) Uiso 1 1 d . A .
H50A H -0.0866 0.1464 0.3028 0.127 Uiso 1 1 calc R . .
H50B H -0.0555 0.2162 0.3425 0.127 Uiso 1 1 calc R . .
C51 C -0.1126(4) 0.2705(7) 0.2866(5) 0.133(4) Uiso 1 1 d . . .
H51A H -0.0951 0.3264 0.2806 0.200 Uiso 1 1 calc R A .
H51B H -0.1378 0.2764 0.3158 0.200 Uiso 1 1 calc R . .
H51C H -0.1330 0.2517 0.2522 0.200 Uiso 1 1 calc R . .
C52 C 0.0961(3) 0.2077(4) 0.2358(2) 0.0478(15) Uani 1 1 d . A .
H52A H 0.0715 0.1656 0.2156 0.057 Uiso 1 1 calc R . .
H52B H 0.1261 0.2209 0.2121 0.057 Uiso 1 1 calc R . .
C53 C 0.1206(3) 0.1647(4) 0.2882(2) 0.0569(17) Uani 1 1 d . . .
H53A H 0.0917 0.1527 0.3134 0.068 Uiso 1 1 calc R A .
H53B H 0.1483 0.2030 0.3075 0.068 Uiso 1 1 calc R . .
C54 C 0.1477(3) 0.0788(5) 0.2714(3) 0.068(2) Uani 1 1 d . A .
H54A H 0.1206 0.0445 0.2481 0.082 Uiso 1 1 calc R . .
H54B H 0.1785 0.0924 0.2488 0.082 Uiso 1 1 calc R . .
C55 C 0.1685(4) 0.0255(6) 0.3198(3) 0.092(3) Uiso 1 1 d . . .
H55A H 0.1976 0.0571 0.3413 0.138 Uiso 1 1 calc R A .
H55B H 0.1830 -0.0293 0.3068 0.138 Uiso 1 1 calc R . .
H55C H 0.1385 0.0137 0.3432 0.138 Uiso 1 1 calc R . .
C56 C 0.0911(6) 0.3665(9) 0.2682(6) 0.057(5) Uiso 0.50 1 d PD A 1
H56A H 0.1048 0.3525 0.3067 0.069 Uiso 0.50 1 calc PR A 1
H56B H 0.0639 0.4136 0.2698 0.069 Uiso 0.50 1 calc PR A 1
C57 C 0.1375(6) 0.3980(10) 0.2377(6) 0.065(5) Uiso 0.50 1 d PD A 1
H57A H 0.1240 0.4210 0.2010 0.078 Uiso 0.50 1 calc PR A 1
H57B H 0.1635 0.3503 0.2323 0.078 Uiso 0.50 1 calc PR A 1
C58 C 0.1654(8) 0.4696(10) 0.2734(8) 0.078(6) Uiso 0.50 1 d PD A 1
H58A H 0.1466 0.4755 0.3079 0.094 Uiso 0.50 1 calc PR A 1
H58B H 0.2038 0.4529 0.2838 0.094 Uiso 0.50 1 calc PR A 1
C59 C 0.1646(6) 0.5457(9) 0.2474(6) 0.069(4) Uiso 0.50 1 d PD A 1
H59A H 0.1763 0.5378 0.2100 0.103 Uiso 0.50 1 calc PR A 1
H59B H 0.1894 0.5860 0.2680 0.103 Uiso 0.50 1 calc PR A 1
H59C H 0.1273 0.5692 0.2450 0.103 Uiso 0.50 1 calc PR A 1
C60 C 0.0325(5) 0.3064(8) 0.1870(4) 0.055(3) Uiso 0.60 1 d PD A 1
H60A H 0.0595 0.3123 0.1589 0.066 Uiso 0.75 1 calc PR A 1
H60B H 0.0103 0.2543 0.1772 0.066 Uiso 0.75 1 calc PR A 1
C61 C -0.0052(6) 0.3849(10) 0.1821(6) 0.070(4) Uiso 0.50 1 d PD A 1
H61A H -0.0340 0.3791 0.2083 0.084 Uiso 0.50 1 calc PR A 1
H61B H 0.0160 0.4381 0.1917 0.084 Uiso 0.50 1 calc PR A 1
C62 C -0.0311(8) 0.3916(14) 0.1239(7) 0.103(6) Uiso 0.50 1 d PD A 1
H62A H -0.0583 0.4391 0.1228 0.124 Uiso 0.50 1 calc PR A 1
H62B H -0.0514 0.3373 0.1152 0.124 Uiso 0.50 1 calc PR A 1
C63 C 0.0065(6) 0.4075(10) 0.0787(6) 0.073(4) Uiso 0.50 1 d PD A 1
H63A H 0.0303 0.4570 0.0886 0.110 Uiso 0.50 1 calc PR A 1
H63B H -0.0153 0.4198 0.0439 0.110 Uiso 0.50 1 calc PR A 1
H63C H 0.0291 0.3560 0.0741 0.110 Uiso 0.50 1 calc PR A 1
C56' C 0.1073(5) 0.3561(8) 0.2735(5) 0.031(3) Uiso 0.50 1 d PD A 2
H56C H 0.0874 0.4099 0.2815 0.037 Uiso 0.50 1 calc PR A 2
H56D H 0.1203 0.3303 0.3096 0.037 Uiso 0.50 1 calc PR A 2
C57' C 0.1581(5) 0.3820(8) 0.2437(5) 0.040(3) Uiso 0.50 1 d PD A 2
H57C H 0.1842 0.3330 0.2452 0.048 Uiso 0.50 1 calc PR A 2
H57D H 0.1470 0.3942 0.2043 0.048 Uiso 0.50 1 calc PR A 2
C58' C 0.1863(7) 0.4612(9) 0.2699(7) 0.065(5) Uiso 0.50 1 d PD A 2
H58C H 0.1572 0.4948 0.2863 0.077 Uiso 0.50 1 calc PR A 2
H58D H 0.2107 0.4393 0.3013 0.077 Uiso 0.50 1 calc PR A 2
C59' C 0.2152(6) 0.5179(10) 0.2444(6) 0.075(4) Uiso 0.50 1 d PD A 2
H59D H 0.2498 0.4914 0.2356 0.112 Uiso 0.50 1 calc PR A 2
H59E H 0.2229 0.5681 0.2685 0.112 Uiso 0.50 1 calc PR A 2
H59F H 0.1946 0.5366 0.2101 0.112 Uiso 0.50 1 calc PR A 2
C60' C 0.0511(6) 0.3283(8) 0.1854(4) 0.024(3) Uiso 0.40 1 d PD A 2
H60C H 0.0860 0.3357 0.1680 0.029 Uiso 0.25 1 calc PR A 2
H60D H 0.0289 0.2855 0.1630 0.029 Uiso 0.25 1 calc PR A 2
C61' C 0.0212(6) 0.4133(8) 0.1825(5) 0.058(4) Uiso 0.50 1 d PD A 2
H61C H 0.0451 0.4584 0.2005 0.069 Uiso 0.50 1 calc PR A 2
H61D H -0.0117 0.4084 0.2035 0.069 Uiso 0.50 1 calc PR A 2
C62' C 0.0037(5) 0.4416(8) 0.1235(4) 0.047(3) Uiso 0.50 1 d PD A 2
H62C H -0.0131 0.4998 0.1247 0.057 Uiso 0.50 1 calc PR A 2
H62D H 0.0367 0.4466 0.1026 0.057 Uiso 0.50 1 calc PR A 2
C63' C -0.0362(6) 0.3815(9) 0.0926(7) 0.068(4) Uiso 0.50 1 d PD A 2
H63D H -0.0237 0.3216 0.0980 0.101 Uiso 0.50 1 calc PR A 2
H63E H -0.0385 0.3956 0.0531 0.101 Uiso 0.50 1 calc PR A 2
H63F H -0.0723 0.3881 0.1067 0.101 Uiso 0.50 1 calc PR A 2
C64 C 0.4708(2) 0.7990(3) 0.17284(19) 0.0359(12) Uani 1 1 d . B .
H64A H 0.5020 0.7881 0.1503 0.043 Uiso 1 1 calc R . .
H64B H 0.4452 0.7497 0.1671 0.043 Uiso 1 1 calc R . .
C65 C 0.4416(2) 0.8803(3) 0.1512(2) 0.0395(13) Uani 1 1 d . . .
H65A H 0.4678 0.9292 0.1524 0.047 Uiso 1 1 calc R B .
H65B H 0.4119 0.8949 0.1749 0.047 Uiso 1 1 calc R . .
C66 C 0.4177(2) 0.8662(4) 0.0918(3) 0.0487(15) Uani 1 1 d . B .
H66A H 0.4045 0.9223 0.0760 0.058 Uiso 1 1 calc R . .
H66B H 0.4469 0.8449 0.0692 0.058 Uiso 1 1 calc R . .
C67 C 0.3709(2) 0.8021(5) 0.0884(3) 0.072(2) Uani 1 1 d . . .
H67A H 0.3847 0.7447 0.0996 0.109 Uiso 1 1 calc R B .
H67B H 0.3543 0.7995 0.0502 0.109 Uiso 1 1 calc R . .
H67C H 0.3434 0.8205 0.1131 0.109 Uiso 1 1 calc R . .
C68 C 0.5325(2) 0.8746(3) 0.2438(2) 0.0396(13) Uani 1 1 d . B .
H68A H 0.5121 0.9298 0.2397 0.048 Uiso 1 1 calc R . .
H68B H 0.5483 0.8710 0.2826 0.048 Uiso 1 1 calc R . .
C69 C 0.5790(2) 0.8769(4) 0.2062(2) 0.0521(16) Uani 1 1 d . . .
H69A H 0.5644 0.8891 0.1677 0.063 Uiso 1 1 calc R B .
H69B H 0.5976 0.8199 0.2067 0.063 Uiso 1 1 calc R . .
C70 C 0.6200(3) 0.9477(6) 0.2263(2) 0.073(2) Uani 1 1 d . B .
H70A H 0.6443 0.9611 0.1967 0.087 Uiso 1 1 calc R . .
H70B H 0.5999 1.0012 0.2346 0.087 Uiso 1 1 calc R . .
C71 C 0.6536(3) 0.9185(6) 0.2772(3) 0.088(2) Uiso 1 1 d . . .
H71A H 0.6295 0.9050 0.3064 0.132 Uiso 1 1 calc R B .
H71B H 0.6790 0.9647 0.2899 0.132 Uiso 1 1 calc R . .
H71C H 0.6744 0.8667 0.2687 0.132 Uiso 1 1 calc R . .
C72 C 0.4350(4) 0.8295(6) 0.2635(4) 0.029(2) Uiso 0.50 1 d PD B 1
C73 C 0.4196(5) 0.7278(8) 0.2740(6) 0.066(4) Uiso 0.50 1 d PD B 1
H73A H 0.4129 0.6952 0.2390 0.080 Uiso 0.50 1 calc PR B 1
H73B H 0.4480 0.6980 0.2985 0.080 Uiso 0.50 1 calc PR B 1
C74 C 0.3673(5) 0.7431(10) 0.3024(6) 0.073(4) Uiso 0.50 1 d PD B 1
H74A H 0.3766 0.7422 0.3429 0.087 Uiso 0.50 1 calc PR B 1
H74B H 0.3539 0.8020 0.2926 0.087 Uiso 0.50 1 calc PR B 1
C75 C 0.3224(8) 0.6822(13) 0.2896(9) 0.090(6) Uiso 0.40 1 d PD B 1
H75A H 0.3204 0.6677 0.2501 0.135 Uiso 0.50 1 calc PR B 1
H75B H 0.2879 0.7086 0.2985 0.135 Uiso 0.50 1 calc PR B 1
H75C H 0.3290 0.6294 0.3115 0.135 Uiso 0.50 1 calc PR B 1
C76 C 0.5347(4) 0.7165(6) 0.2439(4) 0.031(2) Uiso 0.50 1 d PD B 1
H76A H 0.5130 0.6631 0.2364 0.037 Uiso 0.50 1 calc PR B 1
H76B H 0.5616 0.7196 0.2156 0.037 Uiso 0.50 1 calc PR B 1
C77 C 0.5669(5) 0.7054(7) 0.3006(4) 0.046(3) Uiso 0.50 1 d PD B 1
H77A H 0.5435 0.7235 0.3300 0.055 Uiso 0.50 1 calc PR B 1
H77B H 0.5992 0.7441 0.3025 0.055 Uiso 0.50 1 calc PR B 1
C78 C 0.5864(5) 0.6116(6) 0.3121(4) 0.034(2) Uiso 0.50 1 d PD B 1
H78A H 0.6011 0.6068 0.3512 0.040 Uiso 0.50 1 calc PR B 1
H78B H 0.5547 0.5720 0.3065 0.040 Uiso 0.50 1 calc PR B 1
C79 C 0.6298(4) 0.5838(7) 0.2751(4) 0.041(3) Uiso 0.50 1 d PD B 1
C72' C 0.4529(4) 0.8020(8) 0.2753(4) 0.033(2) Uiso 0.50 1 d PD B 2
H72C H 0.4513 0.8617 0.2900 0.040 Uiso 0.50 1 calc PR B 2
H72D H 0.4667 0.7641 0.3063 0.040 Uiso 0.50 1 calc PR B 2
C73' C 0.3882(4) 0.7704(8) 0.2541(5) 0.044(3) Uiso 0.50 1 d PD B 2
H73C H 0.3809 0.7898 0.2153 0.053 Uiso 0.50 1 calc PR B 2
H73D H 0.3881 0.7063 0.2535 0.053 Uiso 0.50 1 calc PR B 2
C74' C 0.3387(5) 0.7992(8) 0.2858(5) 0.058(3) Uiso 0.50 1 d PD B 2
C75' C 0.2885(5) 0.7458(9) 0.2719(6) 0.068(4) Uiso 0.50 1 d PD B 2
H75D H 0.2777 0.7504 0.2322 0.103 Uiso 0.50 1 calc PR B 2
H75E H 0.2587 0.7669 0.2930 0.103 Uiso 0.50 1 calc PR B 2
H75F H 0.2962 0.6852 0.2815 0.103 Uiso 0.50 1 calc PR B 2
C76' C 0.5052(4) 0.7104(5) 0.2467(3) 0.0183(18) Uiso 0.50 1 d PD B 2
H76C H 0.5366 0.6919 0.2263 0.022 Uiso 0.50 1 calc PR B 2
H76D H 0.4734 0.6736 0.2344 0.022 Uiso 0.50 1 calc PR B 2
C77' C 0.5191(4) 0.6973(6) 0.3085(4) 0.032(2) Uiso 0.50 1 d PD B 2
H77C H 0.5363 0.7505 0.3248 0.038 Uiso 0.50 1 calc PR B 2
H77D H 0.4852 0.6861 0.3270 0.038 Uiso 0.50 1 calc PR B 2
C78' C 0.5582(4) 0.6215(6) 0.3183(4) 0.028(2) Uiso 0.50 1 d PD B 2
H78C H 0.5581 0.6022 0.3573 0.034 Uiso 0.50 1 calc PR B 2
H78D H 0.5454 0.5726 0.2942 0.034 Uiso 0.50 1 calc PR B 2
C79' C 0.6160(4) 0.6458(7) 0.3061(4) 0.040(3) Uiso 0.50 1 d PD B 2
H79D H 0.6165 0.6616 0.2670 0.060 Uiso 0.50 1 calc PR B 2
H79E H 0.6404 0.5964 0.3142 0.060 Uiso 0.50 1 calc PR B 2
H79F H 0.6285 0.6950 0.3293 0.060 Uiso 0.50 1 calc PR B 2
C81 C 0.2483(3) 0.4354(5) 0.9623(3) 0.0662(19) Uiso 1 1 d . . .
H81A H 0.2621 0.4222 1.0005 0.099 Uiso 1 1 calc R . .
H81B H 0.2228 0.3900 0.9487 0.099 Uiso 1 1 calc R . .
H81C H 0.2295 0.4913 0.9613 0.099 Uiso 1 1 calc R . .
O27 O 0.29149(17) 0.4389(3) 0.92946(18) 0.0571(11) Uiso 1 1 d . . .
H27A H 0.2814 0.4201 0.8977 0.086 Uiso 1 1 calc R . .
C82 C 0.6825(4) 0.4944(7) 0.2090(4) 0.034(2) Uiso 0.50 1 d P . .
H82A H 0.6965 0.5396 0.2347 0.051 Uiso 0.50 1 calc PR . .
H82B H 0.6799 0.5172 0.1711 0.051 Uiso 0.50 1 calc PR . .
H82C H 0.7075 0.4448 0.2114 0.051 Uiso 0.50 1 calc PR . .
O28 O 0.6306(3) 0.4680(5) 0.2227(3) 0.0382(17) Uiso 0.50 1 d P . .
H28A H 0.6097 0.5111 0.2228 0.057 Uiso 1 1 calc R . .
O29 O 0.0831(5) 0.1020(8) 0.4741(4) 0.058(3) Uiso 0.40 1 d PD . .
O29' O 0.0584(5) 0.1262(9) 0.4290(5) 0.044(3) Uiso 0.32 1 d PD . .
O29" O 0.0255(5) 0.1318(9) 0.3923(6) 0.045(3) Uiso 0.28 1 d P . .
C83 C 0.0782(7) 0.1455(10) 0.4188(6) 0.072(4) Uiso 0.55 1 d PD . .
C83' C 0.1097(8) 0.1066(15) 0.4667(9) 0.097(7) Uiso 0.45 1 d PD . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O5 1.703(3) . ?
Mo1 O4 1.711(3) . ?
Mo1 O11 1.923(3) . ?
Mo1 O6 1.936(3) . ?
Mo1 O2 2.317(3) . ?
Mo1 O1 2.395(3) . ?
Mo2 O7 1.700(3) . ?
Mo2 O8 1.704(3) . ?
Mo2 O6 1.930(3) . ?
Mo2 O9 1.957(3) . ?
Mo2 O3 2.350(3) . ?
Mo2 O2 2.380(3) . ?
Mo3 O12 1.704(3) . ?
Mo3 O10 1.712(3) . ?
Mo3 O11 1.921(3) . ?
Mo3 O9 1.927(3) 3_665 ?
Mo3 O3 2.331(3) 3_665 ?
Mo3 O1 2.405(3) . ?
Mo4 O18 1.705(3) . ?
Mo4 O17 1.710(3) . ?
Mo4 O16 1.928(3) . ?
Mo4 O19 1.937(3) . ?
Mo4 O14 2.352(3) . ?
Mo4 O13 2.403(3) . ?
Mo5 O21 1.701(3) . ?
Mo5 O20 1.710(3) . ?
Mo5 O22 1.919(3) . ?
Mo5 O19 1.928(3) . ?
Mo5 O13 2.350(3) . ?
Mo5 O15 2.383(3) . ?
Mo6 O24 1.706(3) . ?
Mo6 O23 1.709(3) . ?
Mo6 O16 1.928(3) . ?
Mo6 O22 1.929(3) 3_566 ?
Mo6 O14 2.315(3) . ?
Mo6 O15 2.423(3) 3_566 ?
Mn1 O1 1.922(2) 3_665 ?
Mn1 O1 1.922(2) . ?
Mn1 O2 2.009(3) 3_665 ?
Mn1 O2 2.009(3) . ?
Mn1 O3 2.041(3) 3_665 ?
Mn1 O3 2.041(3) . ?
Mn2 O15 1.926(3) . ?
Mn2 O15 1.926(3) 3_566 ?
Mn2 O13 1.978(3) 3_566 ?
Mn2 O13 1.978(3) . ?
Mn2 O14 2.075(3) . ?
Mn2 O14 2.075(3) 3_566 ?
O1 C11 1.441(5) . ?
O2 C13 1.442(5) . ?
O3 C12 1.437(5) . ?
O3 Mo3 2.331(3) 3_665 ?
O9 Mo3 1.927(3) 3_665 ?
O13 C22 1.443(5) . ?
O14 C23 1.436(5) . ?
O15 C24 1.447(5) . ?
O15 Mo6 2.423(3) 3_566 ?
O22 Mo6 1.929(3) 3_566 ?
O25 C20 1.344(6) . ?
O26 C31 1.361(6) . ?
N1 C14 1.279(6) . ?
N1 C10 1.480(5) . ?
N2 C25 1.264(6) . ?
N2 C21 1.487(5) . ?
N3 C44 1.523(5) . ?
N3 C40 1.525(5) . ?
N3 C32 1.530(5) . ?
N3 C36 1.530(5) . ?
N4 C56 1.454(13) . ?
N4 C52 1.521(7) . ?
N4 C48 1.526(8) . ?
N4 C60' 1.533(11) . ?
N4 C60 1.537(10) . ?
N4 C56' 1.600(11) . ?
N5 C76' 1.457(9) . ?
N5 C72' 1.457(10) . ?
N5 C64 1.517(6) . ?
N5 C68 1.521(7) . ?
N5 C76 1.670(10) . ?
N5 C72 1.693(10) . ?
C10 C13 1.541(6) 3_665 ?
C10 C11 1.545(5) . ?
C10 C12 1.545(6) . ?
C13 C10 1.541(6) 3_665 ?
C14 C15 1.465(6) . ?
C15 C20 1.373(7) . ?
C15 C16 1.383(7) . ?
C16 C17 1.385(8) . ?
C17 C18 1.369(8) . ?
C18 C19 1.348(7) . ?
C19 C20 1.394(7) . ?
C21 C24 1.538(6) 3_566 ?
C21 C22 1.542(6) . ?
C21 C23 1.547(6) 3_566 ?
C23 C21 1.547(6) 3_566 ?
C24 C21 1.538(6) 3_566 ?
C25 C26 1.469(6) . ?
C26 C27 1.382(7) . ?
C26 C31 1.407(7) . ?
C27 C28 1.379(7) . ?
C28 C29 1.376(8) . ?
C29 C30 1.391(8) . ?
C30 C31 1.401(7) . ?
C32 C33 1.519(6) . ?
C33 C34 1.522(6) . ?
C34 C35 1.515(7) . ?
C36 C37 1.521(6) . ?
C37 C38 1.521(6) . ?
C38 C39 1.526(7) . ?
C40 C41 1.521(6) . ?
C41 C42 1.531(6) . ?
C42 C43 1.529(7) . ?
C44 C45 1.515(6) . ?
C45 C46 1.536(6) . ?
C46 C47 1.506(8) . ?
C48 C49 1.509(9) . ?
C49 C50 1.560(11) . ?
C50 C51 1.502(13) . ?
C52 C53 1.513(8) . ?
C53 C54 1.552(9) . ?
C54 C55 1.491(10) . ?
C56 C57 1.487(15) . ?
C57 C58 1.532(15) . ?
C58 C59 1.334(15) . ?
C60 C61 1.524(14) . ?
C61 C62 1.503(15) . ?
C62 C63 1.510(15) . ?
C56' C57' 1.542(13) . ?
C57' C58' 1.519(14) . ?
C58' C59' 1.313(14) . ?
C60' C61' 1.502(13) . ?
C61' C62' 1.524(13) . ?
C62' C63' 1.503(14) . ?
C64 C65 1.517(7) . ?
C65 C66 1.525(8) . ?
C66 C67 1.514(8) . ?
C68 C69 1.515(7) . ?
C69 C70 1.540(9) . ?
C70 C71 1.498(10) . ?
C72 C73 1.641(13) . ?
C73 C74 1.521(14) . ?
C74 C75 1.464(15) . ?
C76 C77 1.539(12) . ?
C77 C78 1.543(12) . ?
C78 C79 1.507(12) . ?
C72' C73' 1.698(10) . ?
C73' C74' 1.552(13) . ?
C74' C75' 1.497(14) . ?
C76' C77' 1.523(10) . ?
C77' C78' 1.519(11) . ?
C78' C79' 1.519(12) . ?
C81 O27 1.375(7) . ?
C82 O28 1.402(11) . ?
O29 C83' 0.69(2) . ?
O29 O29' 1.262(16) . ?
O29 C83 1.496(14) . ?
O29' C83 0.636(17) . ?
O29' O29" 1.156(16) . ?
O29' C83' 1.526(16) . ?
O29" C83 1.41(2) . ?
C83 C83' 1.47(2) . ?

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
_geom_angle_publ_flag
O5 Mo1 O4 105.96(14) . . ?
O5 Mo1 O11 98.24(13) . . ?
O4 Mo1 O11 101.23(12) . . ?
O5 Mo1 O6 103.62(13) . . ?
O4 Mo1 O6 97.91(12) . . ?
O11 Mo1 O6 145.60(11) . . ?
O5 Mo1 O2 93.84(12) . . ?
O4 Mo1 O2 159.63(12) . . ?
O11 Mo1 O2 80.16(10) . . ?
O6 Mo1 O2 72.24(10) . . ?
O5 Mo1 O1 161.96(12) . . ?
O4 Mo1 O1 90.67(12) . . ?
O11 Mo1 O1 71.12(10) . . ?
O6 Mo1 O1 80.39(10) . . ?
O2 Mo1 O1 70.38(9) . . ?
O7 Mo2 O8 105.68(15) . . ?
O7 Mo2 O6 101.74(13) . . ?
O8 Mo2 O6 99.92(12) . . ?
O7 Mo2 O9 97.09(13) . . ?
O8 Mo2 O9 101.80(12) . . ?
O6 Mo2 O9 146.08(11) . . ?
O7 Mo2 O3 160.31(13) . . ?
O8 Mo2 O3 92.33(12) . . ?
O6 Mo2 O3 82.46(10) . . ?
O9 Mo2 O3 70.96(10) . . ?
O7 Mo2 O2 91.09(13) . . ?
O8 Mo2 O2 162.41(12) . . ?
O6 Mo2 O2 70.87(10) . . ?
O9 Mo2 O2 80.88(10) . . ?
O3 Mo2 O2 71.94(9) . . ?
O12 Mo3 O10 105.59(14) . . ?
O12 Mo3 O11 100.80(12) . . ?
O10 Mo3 O11 98.76(12) . . ?
O12 Mo3 O9 99.25(13) . 3_665 ?
O10 Mo3 O9 103.04(12) . 3_665 ?
O11 Mo3 O9 145.03(11) . 3_665 ?
O12 Mo3 O3 159.02(12) . 3_665 ?
O10 Mo3 O3 95.05(12) . 3_665 ?
O11 Mo3 O3 79.32(10) . 3_665 ?
O9 Mo3 O3 71.87(10) 3_665 3_665 ?
O12 Mo3 O1 89.21(11) . . ?
O10 Mo3 O1 163.57(12) . . ?
O11 Mo3 O1 70.90(10) . . ?
O9 Mo3 O1 81.07(10) 3_665 . ?
O3 Mo3 O1 70.87(9) 3_665 . ?
O18 Mo4 O17 105.56(15) . . ?
O18 Mo4 O16 103.13(13) . . ?
O17 Mo4 O16 97.55(13) . . ?
O18 Mo4 O19 98.61(13) . . ?
O17 Mo4 O19 102.47(13) . . ?
O16 Mo4 O19 145.16(11) . . ?
O18 Mo4 O14 92.97(13) . . ?
O17 Mo4 O14 160.12(12) . . ?
O16 Mo4 O14 70.74(10) . . ?
O19 Mo4 O14 81.33(11) . . ?
O18 Mo4 O13 162.38(12) . . ?
O17 Mo4 O13 90.44(12) . . ?
O16 Mo4 O13 81.53(10) . . ?
O19 Mo4 O13 70.18(10) . . ?
O14 Mo4 O13 72.31(9) . . ?
O21 Mo5 O20 105.09(14) . . ?
O21 Mo5 O22 102.30(13) . . ?
O20 Mo5 O22 99.57(13) . . ?
O21 Mo5 O19 97.72(13) . . ?
O20 Mo5 O19 102.23(13) . . ?
O22 Mo5 O19 145.27(11) . . ?
O21 Mo5 O13 158.51(12) . . ?
O20 Mo5 O13 95.52(12) . . ?
O22 Mo5 O13 79.77(10) . . ?
O19 Mo5 O13 71.54(10) . . ?
O21 Mo5 O15 90.49(12) . . ?
O20 Mo5 O15 163.68(12) . . ?
O22 Mo5 O15 71.82(10) . . ?
O19 Mo5 O15 79.99(10) . . ?
O13 Mo5 O15 69.64(9) . . ?
O24 Mo6 O23 105.28(14) . . ?
O24 Mo6 O16 97.60(13) . . ?
O23 Mo6 O16 103.49(13) . . ?
O24 Mo6 O22 101.22(13) . 3_566 ?
O23 Mo6 O22 99.53(13) . 3_566 ?
O16 Mo6 O22 145.09(11) . 3_566 ?
O24 Mo6 O14 159.38(12) . . ?
O23 Mo6 O14 94.47(12) . . ?
O16 Mo6 O14 71.58(10) . . ?
O22 Mo6 O14 80.86(10) 3_566 . ?
O24 Mo6 O15 89.92(11) . 3_566 ?
O23 Mo6 O15 163.53(12) . 3_566 ?
O16 Mo6 O15 80.24(10) . 3_566 ?
O22 Mo6 O15 70.73(10) 3_566 3_566 ?
O14 Mo6 O15 71.25(9) . 3_566 ?
O1 Mn1 O1 180.00(8) 3_665 . ?
O1 Mn1 O2 87.40(11) 3_665 3_665 ?
O1 Mn1 O2 92.60(11) . 3_665 ?
O1 Mn1 O2 92.60(11) 3_665 . ?
O1 Mn1 O2 87.40(11) . . ?
O2 Mn1 O2 180.00(15) 3_665 . ?
O1 Mn1 O3 92.29(11) 3_665 3_665 ?
O1 Mn1 O3 87.71(11) . 3_665 ?
O2 Mn1 O3 86.64(11) 3_665 3_665 ?
O2 Mn1 O3 93.36(11) . 3_665 ?
O1 Mn1 O3 87.71(11) 3_665 . ?
O1 Mn1 O3 92.29(11) . . ?
O2 Mn1 O3 93.36(11) 3_665 . ?
O2 Mn1 O3 86.64(11) . . ?
O3 Mn1 O3 180.000(1) 3_665 . ?
O15 Mn2 O15 180.00(10) . 3_566 ?
O15 Mn2 O13 92.37(11) . 3_566 ?
O15 Mn2 O13 87.63(11) 3_566 3_566 ?
O15 Mn2 O13 87.63(11) . . ?
O15 Mn2 O13 92.37(11) 3_566 . ?
O13 Mn2 O13 180.00(15) 3_566 . ?
O15 Mn2 O14 92.77(11) . . ?
O15 Mn2 O14 87.23(11) 3_566 . ?
O13 Mn2 O14 92.41(11) 3_566 . ?
O13 Mn2 O14 87.59(11) . . ?
O15 Mn2 O14 87.23(11) . 3_566 ?
O15 Mn2 O14 92.77(11) 3_566 3_566 ?
O13 Mn2 O14 87.59(11) 3_566 3_566 ?
O13 Mn2 O14 92.41(11) . 3_566 ?
O14 Mn2 O14 180.0 . 3_566 ?
C11 O1 Mn1 118.1(2) . . ?
C11 O1 Mo1 120.6(2) . . ?
Mn1 O1 Mo1 101.07(11) . . ?
C11 O1 Mo3 121.5(2) . . ?
Mn1 O1 Mo3 101.24(11) . . ?
Mo1 O1 Mo3 88.87(9) . . ?
C13 O2 Mn1 115.4(2) . . ?
C13 O2 Mo1 121.2(2) . . ?
Mn1 O2 Mo1 101.10(11) . . ?
C13 O2 Mo2 122.3(2) . . ?
Mn1 O2 Mo2 100.69(11) . . ?
Mo1 O2 Mo2 91.39(9) . . ?
C12 O3 Mn1 114.4(2) . . ?
C12 O3 Mo3 121.2(2) . 3_665 ?
Mn1 O3 Mo3 100.17(10) . 3_665 ?
C12 O3 Mo2 123.4(2) . . ?
Mn1 O3 Mo2 100.73(11) . . ?
Mo3 O3 Mo2 92.10(9) 3_665 . ?
Mo2 O6 Mo1 120.81(14) . . ?
Mo3 O9 Mo2 120.42(14) 3_665 . ?
Mo3 O11 Mo1 121.91(14) . . ?
C22 O13 Mn2 116.2(2) . . ?
C22 O13 Mo5 121.0(2) . . ?
Mn2 O13 Mo5 101.14(11) . . ?
C22 O13 Mo4 122.1(2) . . ?
Mn2 O13 Mo4 100.62(11) . . ?
Mo5 O13 Mo4 90.72(9) . . ?
C23 O14 Mn2 114.6(2) . . ?
C23 O14 Mo6 121.9(2) . . ?
Mn2 O14 Mo6 100.35(11) . . ?
C23 O14 Mo4 123.5(2) . . ?
Mn2 O14 Mo4 99.47(11) . . ?
Mo6 O14 Mo4 92.08(10) . . ?
C24 O15 Mn2 117.7(2) . . ?
C24 O15 Mo5 120.2(2) . . ?
Mn2 O15 Mo5 101.58(11) . . ?
C24 O15 Mo6 121.9(2) . 3_566 ?
Mn2 O15 Mo6 101.16(11) . 3_566 ?
Mo5 O15 Mo6 88.91(9) . 3_566 ?
Mo4 O16 Mo6 121.21(14) . . ?
Mo5 O19 Mo4 122.09(14) . . ?
Mo5 O22 Mo6 122.07(14) . 3_566 ?
C14 N1 C10 120.2(4) . . ?
C25 N2 C21 120.2(4) . . ?
C44 N3 C40 111.0(3) . . ?
C44 N3 C32 107.5(3) . . ?
C40 N3 C32 111.2(3) . . ?
C44 N3 C36 110.7(3) . . ?
C40 N3 C36 105.8(3) . . ?
C32 N3 C36 110.7(3) . . ?
C56 N4 C52 120.4(8) . . ?
C56 N4 C48 100.9(7) . . ?
C52 N4 C48 112.0(5) . . ?
C56 N4 C60' 97.2(9) . . ?
C52 N4 C60' 106.2(5) . . ?
C48 N4 C60' 120.2(7) . . ?
C56 N4 C60 114.7(9) . . ?
C52 N4 C60 104.7(5) . . ?
C48 N4 C60 102.9(6) . . ?
C60' N4 C60 21.4(6) . . ?
C56 N4 C56' 15.6(8) . . ?
C52 N4 C56' 104.9(6) . . ?
C48 N4 C56' 107.4(5) . . ?
C60' N4 C56' 104.9(8) . . ?
C60 N4 C56' 124.9(8) . . ?
C76' N5 C72' 90.3(6) . . ?
C76' N5 C64 104.8(4) . . ?
C72' N5 C64 118.5(6) . . ?
C76' N5 C68 123.6(6) . . ?
C72' N5 C68 109.2(5) . . ?
C64 N5 C68 110.0(4) . . ?
C76' N5 C76 26.2(4) . . ?
C72' N5 C76 110.2(7) . . ?
C64 N5 C76 107.5(4) . . ?
C68 N5 C76 99.8(5) . . ?
C76' N5 C72 109.3(6) . . ?
C72' N5 C72 22.6(5) . . ?
C64 N5 C72 100.7(5) . . ?
C68 N5 C72 106.1(4) . . ?
C76 N5 C72 131.9(6) . . ?
N1 C10 C13 106.9(3) . 3_665 ?
N1 C10 C11 109.2(3) . . ?
C13 C10 C11 112.2(3) 3_665 . ?
N1 C10 C12 103.1(3) . . ?
C13 C10 C12 113.5(3) 3_665 . ?
C11 C10 C12 111.3(3) . . ?
O1 C11 C10 112.7(3) . . ?
O3 C12 C10 114.5(3) . . ?
O2 C13 C10 113.9(3) . 3_665 ?
N1 C14 C15 122.1(4) . . ?
C20 C15 C16 118.1(5) . . ?
C20 C15 C14 122.2(4) . . ?
C16 C15 C14 119.6(5) . . ?
C15 C16 C17 121.5(6) . . ?
C18 C17 C16 119.2(6) . . ?
C19 C18 C17 120.0(5) . . ?
C18 C19 C20 121.2(5) . . ?
O25 C20 C15 120.0(4) . . ?
O25 C20 C19 120.1(5) . . ?
C15 C20 C19 119.9(5) . . ?
N2 C21 C24 108.1(3) . 3_566 ?
N2 C21 C22 102.6(3) . . ?
C24 C21 C22 111.1(3) 3_566 . ?
N2 C21 C23 108.4(3) . 3_566 ?
C24 C21 C23 113.4(3) 3_566 3_566 ?
C22 C21 C23 112.6(3) . 3_566 ?
O13 C22 C21 113.9(3) . . ?
O14 C23 C21 114.0(3) . 3_566 ?
O15 C24 C21 113.3(3) . 3_566 ?
N2 C25 C26 123.4(4) . . ?
C27 C26 C31 118.6(4) . . ?
C27 C26 C25 120.5(4) . . ?
C31 C26 C25 120.9(4) . . ?
C28 C27 C26 122.3(5) . . ?
C29 C28 C27 118.6(5) . . ?
C28 C29 C30 121.5(5) . . ?
C29 C30 C31 119.2(5) . . ?
O26 C31 C30 117.9(5) . . ?
O26 C31 C26 122.3(4) . . ?
C30 C31 C26 119.7(5) . . ?
C33 C32 N3 115.4(3) . . ?
C32 C33 C34 111.2(4) . . ?
C35 C34 C33 112.9(4) . . ?
C37 C36 N3 116.3(3) . . ?
C36 C37 C38 108.4(4) . . ?
C37 C38 C39 113.1(4) . . ?
C41 C40 N3 116.3(3) . . ?
C40 C41 C42 108.1(4) . . ?
C43 C42 C41 112.9(4) . . ?
C45 C44 N3 114.9(3) . . ?
C44 C45 C46 111.2(4) . . ?
C47 C46 C45 113.7(4) . . ?
C49 C48 N4 115.4(5) . . ?
C48 C49 C50 110.7(6) . . ?
C51 C50 C49 113.6(9) . . ?
C53 C52 N4 116.2(4) . . ?
C52 C53 C54 107.8(5) . . ?
C55 C54 C53 113.1(6) . . ?
N4 C56 C57 113.7(11) . . ?
C56 C57 C58 106.3(13) . . ?
C59 C58 C57 112.4(15) . . ?
C61 C60 N4 117.0(9) . . ?
C62 C61 C60 109.6(13) . . ?
C61 C62 C63 117.1(15) . . ?
C57' C56' N4 118.9(8) . . ?
C58' C57' C56' 111.8(10) . . ?
C59' C58' C57' 125.9(15) . . ?
C61' C60' N4 116.1(9) . . ?
C60' C61' C62' 113.3(10) . . ?
C63' C62' C61' 114.3(12) . . ?
C65 C64 N5 116.1(4) . . ?
C64 C65 C66 110.1(4) . . ?
C67 C66 C65 112.1(6) . . ?
C69 C68 N5 115.3(4) . . ?
C68 C69 C70 109.3(5) . . ?
C71 C70 C69 110.4(7) . . ?
C73 C72 N5 91.2(7) . . ?
C74 C73 C72 97.6(10) . . ?
C75 C74 C73 116.7(14) . . ?
C77 C76 N5 119.6(7) . . ?
C76 C77 C78 113.3(9) . . ?
C79 C78 C77 112.5(9) . . ?
N5 C72' C73' 116.0(7) . . ?
C74' C73' C72' 121.1(9) . . ?
C75' C74' C73' 113.1(10) . . ?
N5 C76' C77' 112.0(6) . . ?
C78' C77' C76' 110.2(7) . . ?
C79' C78' C77' 111.5(8) . . ?
C83' O29 O29' 98(2) . . ?
C83' O29 C83 75(2) . . ?
O29' O29 C83 24.9(8) . . ?
C83 O29' O29" 100(2) . . ?
C83 O29' O29 99(2) . . ?
O29" O29' O29 161.1(17) . . ?
C83 O29' C83' 73(2) . . ?
O29" O29' C83' 165.4(17) . . ?
O29 O29' C83' 26.8(10) . . ?
O29' O29" C83 26.4(9) . . ?
O29' C83 O29" 53.9(19) . . ?
O29' C83 C83' 82.4(19) . . ?
O29" C83 C83' 134.6(16) . . ?
O29' C83 O29 56.5(17) . . ?
O29" C83 O29 110.3(13) . . ?
C83' C83 O29 27.0(9) . . ?
O29 C83' C83 78.3(19) . . ?
O29 C83' O29' 55.0(17) . . ?
C83 C83' O29' 24.4(7) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.75
_refine_diff_density_rms         0.10

# Attachment 'compound4.cif'

data_ys11101
_database_code_depnum_ccdc_archive 'CCDC 733964'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H150 Mn Mo6 N6 O27'
_chemical_formula_weight         2308.68

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   37.5576(15)
_cell_length_b                   13.7547(6)
_cell_length_c                   25.1345(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.073(2)
_cell_angle_gamma                90.00
_cell_volume                     10221.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5571
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4760
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            76149
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.07
_reflns_number_total             9053
_reflns_number_gt                6487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Apex2
_computing_cell_refinement       Apex2
_computing_data_reduction        Apex2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0825P)²+69.2648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       none
_refine_ls_number_reflns         9053
_refine_ls_number_parameters     569
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1635
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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) . ?

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
_geom_angle_publ_flag
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 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.66
_refine_diff_density_rms         0.14

# Attachment 'compound5.cif'

data_ys20301
_database_code_depnum_ccdc_archive 'CCDC 733965'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H140 Mn Mo6 N5 O24'
_chemical_formula_weight         2234.59

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   14.8970(4)
_cell_length_b                   13.9137(4)
_cell_length_c                   24.7439(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.349(1)
_cell_angle_gamma                90.00
_cell_volume                     5086.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    31056
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      26.022

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_process_details   none

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            30648
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.50
_reflns_number_total             9434
_reflns_number_gt                7135
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1003P)²+42.2865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       none
_refine_ls_number_reflns         9434
_refine_ls_number_parameters     459
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.2066
_refine_ls_wR_factor_gt          0.1891
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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) . ?

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
_geom_angle_publ_flag
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) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.93
_refine_diff_density_min         -1.24
_refine_diff_density_rms         0.18


