Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_Mn3Mo2bipy2DMF8 
_database_code_CSD                  183396

_journal_coden_Cambridge      186

loop_
_publ_author_name
'Gao, Song'
'Li, Dong-feng'
'Tang, Wen-xia'
'Zheng, Li-Min'

_publ_contact_author_name             ' Prof. Wen-Xia Tang'
_publ_contact_author_address
;
Coordination Chemistry Institute,
Nanjing University
Nanjing 210093 
CHINA
;

_publ_contact_author_email            ' wxtang@netra.nju.edu.cn'
_publ_contact_author_fax              ' 86-25-3314502'
_publ_contact_author_phone            ' 86-25-3595706'

_publ_requested_journal       'Dalton Transactions'


_publ_section_title
;
Ferrimagnetic ordering in a moniliform cyano-bridged MnIIMoV 
bimetallic coordination polymer
;


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C60 H72 Mn3 Mo2 N28 O8' 
_chemical_formula_weight          1670.16 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Mn'  'Mn'   0.3368   0.7283 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Mo'  'Mo'  -1.6832   0.6857 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, -y, -z' 

_cell_length_a                    10.639(3) 
_cell_length_b                    12.986(3) 
_cell_length_c                    15.920(4) 
_cell_angle_alpha                 78.124(4) 
_cell_angle_beta                  75.429(5) 
_cell_angle_gamma                 66.418(4) 
_cell_volume                      1937.2(9) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       2.38 
_cell_measurement_theta_max       13.86 

_exptl_crystal_description        block 
_exptl_crystal_colour             brown 
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.40 
_exptl_crystal_size_min           0.40 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.432 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              851 
_exptl_absorpt_coefficient_mu     0.857 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.635 
_exptl_absorpt_correction_T_max   0.711 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(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   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             7812 
_diffrn_reflns_av_R_equivalents   0.0198 
_diffrn_reflns_av_sigmaI/netI     0.0349 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -8 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.19 
_diffrn_reflns_theta_max          24.25 
_reflns_number_total              5793 
_reflns_number_gt                 4993 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0762P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5793 
_refine_ls_number_parameters      454 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0462 
_refine_ls_R_factor_gt            0.0401 
_refine_ls_wR_factor_ref          0.1144 
_refine_ls_wR_factor_gt           0.1098 
_refine_ls_goodness_of_fit_ref    1.042 
_refine_ls_restrained_S_all       1.042 
_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 0.11297(3) 0.31361(2) -0.254301(17) 0.03271(13) Uani 1 1 d . . . 
Mn1 Mn -0.28763(6) 0.67939(4) -0.39145(3) 0.03749(16) Uani 1 1 d . A . 
Mn2 Mn 0.0000 0.0000 0.0000 0.0389(2) Uani 1 2 d S . . 
N1 N 0.1026(3) 0.0920(3) -0.1140(2) 0.0494(8) Uani 1 1 d . . . 
N2 N 0.2407(4) 0.3145(3) -0.0877(2) 0.0704(10) Uani 1 1 d . . . 
N3 N 0.2413(5) 0.5137(4) -0.3064(3) 0.0826(13) Uani 1 1 d . . . 
N4 N -0.1176(3) 0.5368(3) -0.3420(2) 0.0504(8) Uani 1 1 d . . . 
N5 N -0.0693(5) 0.1981(3) -0.3134(3) 0.0756(11) Uani 1 1 d . . . 
N6 N 0.4370(4) 0.1377(3) -0.2978(2) 0.0573(9) Uani 1 1 d . . . 
N7 N -0.2094(3) 0.6845(2) -0.5328(2) 0.0459(7) Uani 1 1 d . . . 
N8 N -0.1620(4) 0.4141(3) -0.1032(2) 0.0806(13) Uani 1 1 d . . . 
C1 C 0.1098(4) 0.1672(3) -0.1635(2) 0.0399(8) Uani 1 1 d . . . 
C2 C 0.1980(4) 0.3148(3) -0.1456(2) 0.0469(9) Uani 1 1 d . . . 
C3 C 0.1997(4) 0.4433(3) -0.2877(3) 0.0514(10) Uani 1 1 d . . . 
C4 C -0.0388(4) 0.4591(3) -0.3118(2) 0.0393(8) Uani 1 1 d . . . 
C5 C -0.0073(4) 0.2390(3) -0.2922(2) 0.0477(9) Uani 1 1 d . . . 
C6 C 0.3237(4) 0.1986(3) -0.2821(2) 0.0412(8) Uani 1 1 d . . . 
C7 C -0.1763(4) 0.6848(3) -0.6062(2) 0.0374(8) Uani 1 1 d . . . 
C8 C -0.0654(4) 0.3790(3) -0.1558(2) 0.0493(10) Uani 1 1 d . . . 
N9 N -0.4837(3) 0.8269(2) -0.4074(2) 0.0429(7) Uani 1 1 d . . . 
C9 C -0.5254(5) 0.8692(3) -0.4834(3) 0.0529(10) Uani 1 1 d . . . 
H9A H -0.4696 0.8354 -0.5329 0.063 Uiso 1 1 calc R . . 
C10 C -0.6452(5) 0.9592(3) -0.4926(3) 0.0617(11) Uani 1 1 d . . . 
H10A H -0.6700 0.9874 -0.5472 0.074 Uiso 1 1 calc R . . 
C11 C -0.7266(5) 1.0062(4) -0.4207(4) 0.0664(13) Uani 1 1 d . . . 
H11A H -0.8092 1.0680 -0.4249 0.080 Uiso 1 1 calc R . . 
C12 C -0.6883(5) 0.9634(3) -0.3422(3) 0.0596(11) Uani 1 1 d . . . 
H12A H -0.7454 0.9946 -0.2920 0.072 Uiso 1 1 calc R . . 
C13 C -0.5650(4) 0.8738(3) -0.3368(2) 0.0436(9) Uani 1 1 d . . . 
C14 C -0.5132(4) 0.8232(3) -0.2545(3) 0.0527(10) Uani 1 1 d . . . 
C15 C -0.5710(6) 0.8733(5) -0.1785(3) 0.0824(15) Uani 1 1 d . . . 
H15A H -0.6475 0.9411 -0.1772 0.099 Uiso 1 1 calc R . . 
C16 C -0.5166(6) 0.8240(5) -0.1065(3) 0.0949(18) Uani 1 1 d . . . 
H16A H -0.5521 0.8593 -0.0558 0.114 Uiso 1 1 calc R . . 
C17 C -0.4088(6) 0.7214(5) -0.1079(3) 0.0946(18) Uani 1 1 d . . . 
H17A H -0.3730 0.6838 -0.0578 0.114 Uiso 1 1 calc R . . 
C18 C -0.3557(5) 0.6763(4) -0.1843(3) 0.0777(15) Uani 1 1 d . . . 
H18A H -0.2813 0.6070 -0.1859 0.093 Uiso 1 1 calc R . . 
N10 N -0.4041(4) 0.7256(3) -0.2569(2) 0.0541(8) Uani 1 1 d . . . 
O1 O -0.1833(3) 0.7932(2) -0.3856(2) 0.0643(8) Uani 1 1 d . . . 
N11 N -0.0601(6) 0.8566(4) -0.3295(3) 0.1059(18) Uani 1 1 d . . . 
C19A C -0.162(3) 0.823(2) -0.3322(17) 0.092(7) Uiso 0.32(2) 1 d P A 1 
H19A H -0.2268 0.8255 -0.2803 0.111 Uiso 0.32(2) 1 calc PR A 1 
C19B C -0.0886(11) 0.7785(8) -0.3514(4) 0.057(3) Uiso 0.68(2) 1 d P A 2 
H19B H -0.0296 0.7040 -0.3392 0.068 Uiso 0.68(2) 1 calc PR A 2 
C20A C -0.034(2) 0.8919(19) -0.2580(15) 0.153(9) Uiso 0.394(11) 1 d P A 1 
H20A H -0.0474 0.8423 -0.2057 0.229 Uiso 0.394(11) 1 calc PR A 1 
H20B H -0.0974 0.9678 -0.2498 0.229 Uiso 0.394(11) 1 calc PR A 1 
H20C H 0.0604 0.8892 -0.2707 0.229 Uiso 0.394(11) 1 calc PR A 1 
C21A C -0.0315(19) 0.9344(15) -0.4090(12) 0.116(7) Uiso 0.394(11) 1 d P A 1 
H21A H -0.1120 0.9688 -0.4362 0.175 Uiso 0.394(11) 1 calc PR A 1 
H21B H 0.0470 0.8921 -0.4495 0.175 Uiso 0.394(11) 1 calc PR A 1 
H21C H -0.0110 0.9922 -0.3924 0.175 Uiso 0.394(11) 1 calc PR A 1 
C20B C 0.0799(12) 0.8177(10) -0.3028(8) 0.113(4) Uiso 0.606(11) 1 d P A 2 
H20D H 0.0816 0.7653 -0.2504 0.169 Uiso 0.606(11) 1 calc PR A 2 
H20E H 0.0947 0.8818 -0.2923 0.169 Uiso 0.606(11) 1 calc PR A 2 
H20F H 0.1525 0.7811 -0.3487 0.169 Uiso 0.606(11) 1 calc PR A 2 
C21B C -0.1458(19) 0.9627(15) -0.3257(11) 0.175(7) Uiso 0.606(11) 1 d P A 2 
H21D H -0.2062 0.9699 -0.2694 0.263 Uiso 0.606(11) 1 calc PR A 2 
H21E H -0.2009 0.9852 -0.3703 0.263 Uiso 0.606(11) 1 calc PR A 2 
H21F H -0.0928 1.0102 -0.3345 0.263 Uiso 0.606(11) 1 calc PR A 2 
O2 O -0.3823(4) 0.5662(3) -0.3966(3) 0.0834(10) Uani 1 1 d . . . 
N12 N -0.3314(5) 0.3990(3) -0.4376(3) 0.0771(12) Uani 1 1 d . . . 
C22A C -0.4164(8) 0.4891(6) -0.3959(5) 0.064(2) Uiso 0.650(9) 1 d P A 1 
H22A H -0.5043 0.4914 -0.3655 0.077 Uiso 0.650(9) 1 calc PR A 1 
C23A C -0.3717(13) 0.3083(9) -0.4359(8) 0.115(4) Uiso 0.650(9) 1 d P A 1 
H23A H -0.2911 0.2444 -0.4553 0.172 Uiso 0.650(9) 1 calc PR A 1 
H23B H -0.4376 0.3296 -0.4738 0.172 Uiso 0.650(9) 1 calc PR A 1 
H23C H -0.4141 0.2884 -0.3773 0.172 Uiso 0.650(9) 1 calc PR A 1 
C24A C -0.1922(8) 0.3928(7) -0.4841(5) 0.073(2) Uiso 0.650(9) 1 d P A 1 
H24A H -0.1589 0.4333 -0.4562 0.109 Uiso 0.650(9) 1 calc PR A 1 
H24B H -0.1961 0.4261 -0.5435 0.109 Uiso 0.650(9) 1 calc PR A 1 
H24C H -0.1299 0.3151 -0.4831 0.109 Uiso 0.650(9) 1 calc PR A 1 
C22B C -0.293(2) 0.4633(15) -0.4376(12) 0.091(6) Uiso 0.350(9) 1 d P A 2 
H22B H -0.2007 0.4538 -0.4640 0.109 Uiso 0.350(9) 1 calc PR A 2 
C23B C -0.466(2) 0.3869(19) -0.4080(14) 0.122(7) Uiso 0.350(9) 1 d P A 2 
H23D H -0.5289 0.4481 -0.3754 0.183 Uiso 0.350(9) 1 calc PR A 2 
H23E H -0.4545 0.3163 -0.3714 0.183 Uiso 0.350(9) 1 calc PR A 2 
H23F H -0.5023 0.3881 -0.4576 0.183 Uiso 0.350(9) 1 calc PR A 2 
C24B C -0.259(3) 0.297(2) -0.4873(17) 0.156(10) Uiso 0.350(9) 1 d P A 2 
H24D H -0.1636 0.2901 -0.5111 0.233 Uiso 0.350(9) 1 calc PR A 2 
H24E H -0.3058 0.3060 -0.5339 0.233 Uiso 0.350(9) 1 calc PR A 2 
H24F H -0.2600 0.2302 -0.4484 0.233 Uiso 0.350(9) 1 calc PR A 2 
O3 O 0.0962(3) -0.1540(2) -0.05952(19) 0.0613(8) Uani 1 1 d . . . 
C25 C -0.2326(5) 0.1449(5) -0.0962(3) 0.0768(15) Uani 1 1 d . B . 
H25A H -0.1923 0.1979 -0.1001 0.092 Uiso 1 1 calc R . . 
N13 N -0.3457(4) 0.1787(5) -0.1279(3) 0.0962(16) Uani 1 1 d . . . 
C26A C -0.4030(17) 0.3297(17) -0.1497(12) 0.095(7) Uiso 0.38(2) 1 d P B 1 
H26A H -0.3312 0.3538 -0.1445 0.143 Uiso 0.38(2) 1 calc PR B 1 
H26B H -0.4862 0.3632 -0.1084 0.143 Uiso 0.38(2) 1 calc PR B 1 
H26C H -0.4222 0.3532 -0.2079 0.143 Uiso 0.38(2) 1 calc PR B 1 
C26B C -0.4052(11) 0.2743(11) -0.1775(8) 0.097(4) Uiso 0.62(2) 1 d P B 2 
H26D H -0.4296 0.2567 -0.2254 0.145 Uiso 0.62(2) 1 calc PR B 2 
H26E H -0.3408 0.3128 -0.1997 0.145 Uiso 0.62(2) 1 calc PR B 2 
H26F H -0.4879 0.3222 -0.1430 0.145 Uiso 0.62(2) 1 calc PR B 2 
C27 C -0.4126(9) 0.1004(9) -0.1250(6) 0.182(4) Uani 1 1 d . B . 
H27A H -0.3612 0.0277 -0.0971 0.273 Uiso 1 1 calc R . . 
H27B H -0.4146 0.0932 -0.1834 0.273 Uiso 1 1 calc R . . 
H27C H -0.5063 0.1280 -0.0925 0.273 Uiso 1 1 calc R . . 
O4 O -0.1756(3) 0.0515(3) -0.06225(19) 0.0637(8) Uani 1 1 d . . . 
C28 C 0.0402(5) -0.2198(3) -0.0615(3) 0.0655(12) Uani 1 1 d . C . 
H28A H -0.0546 -0.1997 -0.0378 0.079 Uiso 1 1 calc R . . 
N14 N 0.1040(5) -0.3154(3) -0.0943(3) 0.0783(13) Uani 1 1 d . . . 
C29A C 0.067(2) -0.4057(12) -0.0816(9) 0.074(5) Uiso 0.47(3) 1 d P C 1 
H29A H 0.1338 -0.4697 -0.0542 0.111 Uiso 0.47(3) 1 calc PR C 1 
H29B H 0.0636 -0.4225 -0.1368 0.111 Uiso 0.47(3) 1 calc PR C 1 
H29C H -0.0237 -0.3894 -0.0446 0.111 Uiso 0.47(3) 1 calc PR C 1 
C29B C 0.0035(17) -0.3756(11) -0.0997(7) 0.067(4) Uiso 0.53(3) 1 d P C 2 
H29D H -0.0907 -0.3319 -0.0747 0.100 Uiso 0.53(3) 1 calc PR C 2 
H29E H 0.0315 -0.4499 -0.0679 0.100 Uiso 0.53(3) 1 calc PR C 2 
H29F H 0.0087 -0.3814 -0.1597 0.100 Uiso 0.53(3) 1 calc PR C 2 
C30 C 0.2517(7) -0.3557(5) -0.1235(4) 0.114(2) Uani 1 1 d . C . 
H30A H 0.2882 -0.3046 -0.1116 0.170 Uiso 1 1 calc R . . 
H30B H 0.2731 -0.3602 -0.1852 0.170 Uiso 1 1 calc R . . 
H30C H 0.2933 -0.4294 -0.0933 0.170 Uiso 1 1 calc R . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Mo1 0.0359(2) 0.02865(18) 0.02853(18) -0.00187(12) -0.00492(13) -0.00817(14) 
Mn1 0.0386(4) 0.0325(3) 0.0334(3) -0.0046(2) -0.0047(2) -0.0059(3) 
Mn2 0.0472(5) 0.0308(4) 0.0351(4) 0.0001(3) -0.0090(4) -0.0117(4) 
N1 0.053(2) 0.0419(18) 0.0434(18) 0.0019(15) -0.0054(15) -0.0130(16) 
N2 0.086(3) 0.085(3) 0.049(2) -0.0073(19) -0.024(2) -0.034(2) 
N3 0.111(4) 0.083(3) 0.076(3) -0.006(2) -0.014(3) -0.063(3) 
N4 0.050(2) 0.0372(17) 0.0459(18) -0.0001(15) -0.0097(16) -0.0001(16) 
N5 0.089(3) 0.083(3) 0.076(3) 0.007(2) -0.028(2) -0.053(3) 
N6 0.049(2) 0.059(2) 0.054(2) -0.0124(17) -0.0155(17) -0.0044(19) 
N7 0.048(2) 0.0426(17) 0.0392(18) -0.0059(14) -0.0053(15) -0.0094(15) 
N8 0.068(3) 0.075(3) 0.048(2) 0.0036(19) 0.006(2) 0.011(2) 
C1 0.036(2) 0.0363(19) 0.0372(19) -0.0022(16) -0.0042(16) -0.0060(16) 
C2 0.054(3) 0.048(2) 0.037(2) -0.0066(17) -0.0103(19) -0.0156(19) 
C3 0.063(3) 0.053(2) 0.046(2) -0.0002(18) -0.013(2) -0.030(2) 
C4 0.038(2) 0.0342(18) 0.0351(19) -0.0057(15) 0.0015(16) -0.0068(17) 
C5 0.058(3) 0.047(2) 0.043(2) 0.0026(17) -0.0125(19) -0.027(2) 
C6 0.042(3) 0.0399(19) 0.0344(19) -0.0057(15) -0.0059(16) -0.0082(19) 
C7 0.038(2) 0.0367(18) 0.033(2) -0.0026(15) -0.0060(16) -0.0107(16) 
C8 0.050(3) 0.040(2) 0.036(2) 0.0044(16) -0.0031(19) -0.0017(19) 
N9 0.0405(19) 0.0358(16) 0.0459(18) -0.0038(14) -0.0085(15) -0.0077(14) 
C9 0.059(3) 0.047(2) 0.051(2) -0.0032(18) -0.013(2) -0.018(2) 
C10 0.060(3) 0.048(2) 0.075(3) 0.001(2) -0.029(3) -0.012(2) 
C11 0.047(3) 0.044(2) 0.108(4) -0.007(3) -0.033(3) -0.007(2) 
C12 0.046(3) 0.047(2) 0.083(3) -0.021(2) -0.010(2) -0.009(2) 
C13 0.040(2) 0.0337(18) 0.054(2) -0.0088(17) -0.0052(18) -0.0109(18) 
C14 0.047(3) 0.047(2) 0.051(2) -0.0133(18) 0.0102(19) -0.012(2) 
C15 0.082(4) 0.081(3) 0.056(3) -0.028(3) 0.009(3) -0.005(3) 
C16 0.105(5) 0.105(4) 0.042(3) -0.025(3) 0.011(3) -0.011(4) 
C17 0.105(5) 0.111(4) 0.035(3) -0.009(3) -0.005(3) -0.010(4) 
C18 0.066(3) 0.080(3) 0.052(3) -0.002(2) -0.003(2) 0.001(3) 
N10 0.057(2) 0.0507(19) 0.0370(18) -0.0054(15) -0.0038(16) -0.0046(17) 
O1 0.080(2) 0.0517(16) 0.074(2) -0.0064(15) -0.0315(17) -0.0272(16) 
N11 0.154(5) 0.102(4) 0.113(4) 0.017(3) -0.081(4) -0.080(4) 
O2 0.086(3) 0.070(2) 0.109(3) -0.0121(19) -0.015(2) -0.045(2) 
N12 0.106(4) 0.056(2) 0.085(3) 0.003(2) -0.033(3) -0.044(2) 
O3 0.076(2) 0.0408(15) 0.0607(18) -0.0152(13) -0.0007(15) -0.0184(15) 
C25 0.038(3) 0.109(4) 0.070(3) 0.020(3) -0.018(2) -0.024(3) 
N13 0.052(3) 0.136(4) 0.062(3) 0.024(3) -0.020(2) -0.007(3) 
C27 0.152(8) 0.240(11) 0.209(10) -0.064(8) -0.109(7) -0.066(8) 
O4 0.059(2) 0.074(2) 0.0585(18) 0.0043(16) -0.0266(16) -0.0204(16) 
C28 0.088(4) 0.048(2) 0.052(3) -0.012(2) 0.001(2) -0.021(3) 
N14 0.116(4) 0.048(2) 0.062(2) -0.0227(18) 0.013(2) -0.031(2) 
C30 0.112(6) 0.081(4) 0.122(5) -0.051(4) -0.004(4) -0.002(4) 

_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 C8 2.132(4) . ? 
Mo1 C6 2.132(4) . ? 
Mo1 C5 2.135(4) . ? 
Mo1 C1 2.145(4) . ? 
Mo1 C3 2.145(4) . ? 
Mo1 C4 2.146(4) . ? 
Mo1 C2 2.149(4) . ? 
Mo1 C7 2.151(4) 2_564 ? 
Mn1 O2 2.112(3) . ? 
Mn1 N4 2.181(3) . ? 
Mn1 N7 2.191(3) . ? 
Mn1 O1 2.201(3) . ? 
Mn1 N9 2.225(3) . ? 
Mn1 N10 2.255(3) . ? 
Mn2 O4 2.139(3) 2 ? 
Mn2 O4 2.139(3) . ? 
Mn2 O3 2.145(3) . ? 
Mn2 O3 2.145(3) 2 ? 
Mn2 N1 2.251(3) . ? 
Mn2 N1 2.251(3) 2 ? 
N1 C1 1.137(4) . ? 
N2 C2 1.125(5) . ? 
N3 C3 1.124(5) . ? 
N4 C4 1.131(5) . ? 
N5 C5 1.139(5) . ? 
N6 C6 1.143(5) . ? 
N7 C7 1.132(5) . ? 
N8 C8 1.146(5) . ? 
C7 Mo1 2.151(4) 2_564 ? 
N9 C13 1.324(5) . ? 
N9 C9 1.327(5) . ? 
C9 C10 1.358(6) . ? 
C10 C11 1.341(7) . ? 
C11 C12 1.352(6) . ? 
C12 C13 1.369(6) . ? 
C13 C14 1.474(6) . ? 
C14 N10 1.332(5) . ? 
C14 C15 1.376(6) . ? 
C15 C16 1.340(7) . ? 
C16 C17 1.366(7) . ? 
C17 C18 1.351(6) . ? 
C18 N10 1.319(5) . ? 
O1 C19A 1.11(2) . ? 
O1 C19B 1.195(8) . ? 
N11 C19B 1.299(8) . ? 
N11 C21B 1.317(17) . ? 
N11 C19A 1.33(2) . ? 
N11 C20A 1.43(2) . ? 
N11 C21A 1.498(17) . ? 
N11 C20B 1.511(12) . ? 
O2 C22A 1.190(7) . ? 
O2 C22B 1.465(18) . ? 
N12 C22B 1.070(17) . ? 
N12 C22A 1.341(8) . ? 
N12 C23A 1.399(11) . ? 
N12 C23B 1.45(2) . ? 
N12 C24A 1.459(8) . ? 
N12 C24B 1.51(2) . ? 
O3 C28 1.230(5) . ? 
C25 O4 1.199(5) . ? 
C25 N13 1.299(6) . ? 
N13 C26B 1.336(10) . ? 
N13 C27 1.445(9) . ? 
N13 C26A 1.79(2) . ? 
C28 N14 1.300(5) . ? 
N14 C29A 1.344(11) . ? 
N14 C30 1.426(7) . ? 
N14 C29B 1.582(13) . ? 

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 
C8 Mo1 C6 146.40(14) . . ? 
C8 Mo1 C5 85.89(16) . . ? 
C6 Mo1 C5 105.03(15) . . ? 
C8 Mo1 C1 76.28(13) . . ? 
C6 Mo1 C1 77.53(13) . . ? 
C5 Mo1 C1 71.06(14) . . ? 
C8 Mo1 C3 103.32(16) . . ? 
C6 Mo1 C3 85.55(15) . . ? 
C5 Mo1 C3 145.71(15) . . ? 
C1 Mo1 C3 143.06(14) . . ? 
C8 Mo1 C4 70.84(13) . . ? 
C6 Mo1 C4 141.98(13) . . ? 
C5 Mo1 C4 78.25(14) . . ? 
C1 Mo1 C4 136.11(13) . . ? 
C3 Mo1 C4 74.02(15) . . ? 
C8 Mo1 C2 75.56(15) . . ? 
C6 Mo1 C2 76.72(14) . . ? 
C5 Mo1 C2 141.95(14) . . ? 
C1 Mo1 C2 72.37(14) . . ? 
C3 Mo1 C2 71.88(14) . . ? 
C4 Mo1 C2 124.04(14) . . ? 
C8 Mo1 C7 141.46(14) . 2_564 ? 
C6 Mo1 C7 71.79(13) . 2_564 ? 
C5 Mo1 C7 74.35(14) . 2_564 ? 
C1 Mo1 C7 125.00(13) . 2_564 ? 
C3 Mo1 C7 78.48(14) . 2_564 ? 
C4 Mo1 C7 72.89(13) . 2_564 ? 
C2 Mo1 C7 137.94(14) . 2_564 ? 
O2 Mn1 N4 89.08(13) . . ? 
O2 Mn1 N7 90.42(13) . . ? 
N4 Mn1 N7 101.45(12) . . ? 
O2 Mn1 O1 178.34(13) . . ? 
N4 Mn1 O1 89.31(12) . . ? 
N7 Mn1 O1 89.50(12) . . ? 
O2 Mn1 N9 91.07(13) . . ? 
N4 Mn1 N9 166.00(12) . . ? 
N7 Mn1 N9 92.55(11) . . ? 
O1 Mn1 N9 90.59(11) . . ? 
O2 Mn1 N10 96.03(14) . . ? 
N4 Mn1 N10 93.55(12) . . ? 
N7 Mn1 N10 163.77(12) . . ? 
O1 Mn1 N10 84.47(13) . . ? 
N9 Mn1 N10 72.51(11) . . ? 
O4 Mn2 O4 180.0(2) 2 . ? 
O4 Mn2 O3 89.06(12) 2 . ? 
O4 Mn2 O3 90.94(12) . . ? 
O4 Mn2 O3 90.94(12) 2 2 ? 
O4 Mn2 O3 89.06(12) . 2 ? 
O3 Mn2 O3 180.0(3) . 2 ? 
O4 Mn2 N1 90.54(12) 2 . ? 
O4 Mn2 N1 89.46(12) . . ? 
O3 Mn2 N1 91.77(11) . . ? 
O3 Mn2 N1 88.23(11) 2 . ? 
O4 Mn2 N1 89.46(12) 2 2 ? 
O4 Mn2 N1 90.54(12) . 2 ? 
O3 Mn2 N1 88.23(11) . 2 ? 
O3 Mn2 N1 91.77(11) 2 2 ? 
N1 Mn2 N1 180.0(2) . 2 ? 
C1 N1 Mn2 155.7(3) . . ? 
C4 N4 Mn1 173.5(3) . . ? 
C7 N7 Mn1 175.1(3) . . ? 
N1 C1 Mo1 177.2(3) . . ? 
N2 C2 Mo1 178.7(4) . . ? 
N3 C3 Mo1 177.6(4) . . ? 
N4 C4 Mo1 178.9(3) . . ? 
N5 C5 Mo1 178.8(4) . . ? 
N6 C6 Mo1 179.2(4) . . ? 
N7 C7 Mo1 179.6(3) . 2_564 ? 
N8 C8 Mo1 179.5(4) . . ? 
C13 N9 C9 118.0(3) . . ? 
C13 N9 Mn1 118.2(2) . . ? 
C9 N9 Mn1 123.8(3) . . ? 
N9 C9 C10 123.5(4) . . ? 
C11 C10 C9 118.0(4) . . ? 
C10 C11 C12 119.8(4) . . ? 
C11 C12 C13 119.8(5) . . ? 
N9 C13 C12 120.9(4) . . ? 
N9 C13 C14 115.5(3) . . ? 
C12 C13 C14 123.6(4) . . ? 
N10 C14 C15 120.5(4) . . ? 
N10 C14 C13 116.6(3) . . ? 
C15 C14 C13 122.9(4) . . ? 
C16 C15 C14 119.8(5) . . ? 
C15 C16 C17 119.6(5) . . ? 
C18 C17 C16 118.1(5) . . ? 
N10 C18 C17 123.2(5) . . ? 
C18 N10 C14 118.7(4) . . ? 
C18 N10 Mn1 124.1(3) . . ? 
C14 N10 Mn1 115.6(3) . . ? 
C19A O1 C19B 40.1(15) . . ? 
C19A O1 Mn1 134.9(12) . . ? 
C19B O1 Mn1 131.3(4) . . ? 
C19B N11 C21B 124.8(10) . . ? 
C19B N11 C19A 35.1(12) . . ? 
C21B N11 C19A 92.4(16) . . ? 
C19B N11 C20A 143.4(10) . . ? 
C21B N11 C20A 74.5(11) . . ? 
C19A N11 C20A 129.6(17) . . ? 
C19B N11 C21A 109.9(8) . . ? 
C21B N11 C21A 66.5(9) . . ? 
C19A N11 C21A 112.3(12) . . ? 
C20A N11 C21A 106.4(11) . . ? 
C19B N11 C20B 115.5(8) . . ? 
C21B N11 C20B 119.6(9) . . ? 
C19A N11 C20B 143.6(12) . . ? 
C20A N11 C20B 54.4(9) . . ? 
C21A N11 C20B 97.0(9) . . ? 
O1 C19A N11 131(3) . . ? 
O1 C19B N11 126.2(9) . . ? 
C22A O2 C22B 55.5(8) . . ? 
C22A O2 Mn1 169.3(5) . . ? 
C22B O2 Mn1 116.9(8) . . ? 
C22B N12 C22A 61.8(10) . . ? 
C22B N12 C23A 175.2(12) . . ? 
C22A N12 C23A 121.5(7) . . ? 
C22B N12 C23B 135.0(15) . . ? 
C22A N12 C23B 73.4(10) . . ? 
C23A N12 C23B 48.8(8) . . ? 
C22B N12 C24A 58.1(10) . . ? 
C22A N12 C24A 119.8(5) . . ? 
C23A N12 C24A 118.6(7) . . ? 
C23B N12 C24A 165.2(10) . . ? 
C22B N12 C24B 126.6(15) . . ? 
C22A N12 C24B 170.2(11) . . ? 
C23A N12 C24B 50.6(9) . . ? 
C23B N12 C24B 97.6(13) . . ? 
C24A N12 C24B 68.6(11) . . ? 
O2 C22A N12 121.8(7) . . ? 
N12 C22B O2 120.8(16) . . ? 
C28 O3 Mn2 126.5(3) . . ? 
O4 C25 N13 125.8(6) . . ? 
C25 N13 C26B 130.0(8) . . ? 
C25 N13 C27 120.0(6) . . ? 
C26B N13 C27 109.2(8) . . ? 
C25 N13 C26A 106.6(8) . . ? 
C26B N13 C26A 30.4(6) . . ? 
C27 N13 C26A 132.3(7) . . ? 
C25 O4 Mn2 125.6(3) . . ? 
O3 C28 N14 124.6(5) . . ? 
C28 N14 C29A 129.9(8) . . ? 
C28 N14 C30 120.0(5) . . ? 
C29A N14 C30 106.4(9) . . ? 
C28 N14 C29B 114.1(7) . . ? 
C29A N14 C29B 27.3(7) . . ? 
C30 N14 C29B 125.9(6) . . ? 

_diffrn_measured_fraction_theta_max    0.926 
_diffrn_reflns_theta_full              24.25 
_diffrn_measured_fraction_theta_full   0.926 
_refine_diff_density_max    0.564 
_refine_diff_density_min   -0.376 
_refine_diff_density_rms    0.074