# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1058519'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C176 H312 Mn2 Mo12 N34 O61'
_chemical_formula_weight         5141.74

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.6735(2)
_cell_length_b                   21.7084(2)
_cell_length_c                   28.6619(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.8700(10)
_cell_angle_gamma                90
_cell_volume                     10994.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    119.95(10)
_cell_measurement_reflns_used    40952
_cell_measurement_theta_min      3.1310
_cell_measurement_theta_max      27.3630

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             5296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.853
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_T_min  0.85278
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.0267
_diffrn_reflns_number            233469
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.807
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25227
_reflns_number_gt                18504
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+38.0548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25227
_refine_ls_number_parameters     1310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2942(3) 0.9073(2) 0.19669(19) 0.0377(12) Uani 1 1 d . . . . .
H1 H 0.2759 0.9434 0.1779 0.045 Uiso 1 1 calc R U . . .
C2 C 0.2517(3) 0.8581(2) 0.20490(19) 0.0373(12) Uani 1 1 d . . . . .
H2 H 0.1981 0.8560 0.1919 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2939(2) 0.81513(19) 0.23254(15) 0.0205(9) Uani 1 1 d . . . . .
H3 H 0.2777 0.7777 0.2431 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4268(2) 0.80256(19) 0.27412(15) 0.0210(9) Uani 1 1 d . . . . .
C5 C 0.4148(2) 0.74670(19) 0.29460(15) 0.0220(9) Uani 1 1 d . . . . .
H5 H 0.3660 0.7286 0.2861 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4774(2) 0.71900(18) 0.32791(15) 0.0201(8) Uani 1 1 d . . . . .
C7 C 0.5482(2) 0.74559(18) 0.33874(15) 0.0206(9) Uani 1 1 d . . . . .
H7 H 0.5914 0.7279 0.3623 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5533(2) 0.79961(19) 0.31357(15) 0.0212(9) Uani 1 1 d . . . . .
C9 C 0.6881(2) 0.80102(17) 0.35122(14) 0.0157(8) Uani 1 1 d . . . . .
H9 H 0.6921 0.7656 0.3714 0.019 Uiso 1 1 calc R U . . .
C10 C 0.7432(3) 0.8361(2) 0.34759(17) 0.0298(10) Uani 1 1 d . . . . .
H10 H 0.7950 0.8297 0.3658 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7169(3) 0.8840(2) 0.31391(18) 0.0304(10) Uani 1 1 d . . . . .
H11 H 0.7462 0.9149 0.3052 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4666(2) 0.65825(18) 0.35052(15) 0.0191(8) Uani 1 1 d . . . . .
C13 C 0.5029(2) 0.59990(17) 0.43064(14) 0.0149(8) Uani 1 1 d . . . . .
C14 C 0.5662(2) 0.61366(17) 0.47979(14) 0.0168(8) Uani 1 1 d . . . . .
H14A H 0.6154 0.6150 0.4736 0.020 Uiso 1 1 calc R U . . .
H14B H 0.5572 0.6549 0.4916 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4233(3) 0.9986(2) 0.14562(17) 0.0326(11) Uani 1 1 d . . . . .
H17 H 0.3742 0.9908 0.1231 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4921(3) 0.9716(2) 0.1462(2) 0.0416(13) Uani 1 1 d . . . . .
H18 H 0.4964 0.9420 0.1228 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5496(2) 0.9922(2) 0.18283(16) 0.0280(10) Uani 1 1 d . . . . .
H19 H 0.6013 0.9805 0.1912 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5670(2) 1.06420(19) 0.24841(15) 0.0215(9) Uani 1 1 d . . . . .
C21 C 0.6392(2) 1.04227(19) 0.27218(15) 0.0216(9) Uani 1 1 d . . . . .
H21 H 0.6595 1.0086 0.2595 0.026 Uiso 1 1 calc R U . . .
C22 C 0.6806(2) 1.07185(19) 0.31559(15) 0.0217(9) Uani 1 1 d . . . . .
C23 C 0.6510(2) 1.12319(19) 0.33167(15) 0.0214(9) Uani 1 1 d . . . . .
H23 H 0.6785 1.1444 0.3609 0.026 Uiso 1 1 calc R U . . .
C24 C 0.5791(2) 1.14207(18) 0.30301(15) 0.0207(8) Uani 1 1 d . . . . .
C25 C 0.5892(2) 1.23434(17) 0.35052(14) 0.0171(8) Uani 1 1 d . . . . .
H25 H 0.6411 1.2301 0.3696 0.020 Uiso 1 1 calc R U . . .
C26 C 0.5437(3) 1.2797(2) 0.35191(17) 0.0329(11) Uani 1 1 d . . . . .
H26 H 0.5585 1.3146 0.3728 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4710(3) 1.2708(3) 0.3191(2) 0.0436(14) Uani 1 1 d . . . . .
H27 H 0.4283 1.2970 0.3138 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7582(2) 1.04665(19) 0.34264(16) 0.0220(9) Uani 1 1 d . . . . .
C29 C 0.8524(2) 1.03036(17) 0.42642(15) 0.0171(8) Uani 1 1 d . . . . .
C30 C 0.8440(2) 1.04377(19) 0.47740(14) 0.0183(8) Uani 1 1 d . . . . .
H30A H 0.8307 1.0877 0.4787 0.022 Uiso 1 1 calc R U . . .
H30B H 0.8017 1.0188 0.4809 0.022 Uiso 1 1 calc R U . . .
C31 C 0.4232(2) 0.60091(18) 0.43616(15) 0.0179(8) Uani 1 1 d . . . . .
H31A H 0.4146 0.6418 0.4487 0.021 Uiso 1 1 calc R U . . .
H31B H 0.3849 0.5953 0.4033 0.021 Uiso 1 1 calc R U . . .
C32 C 0.5190(2) 0.54042(17) 0.40654(14) 0.0182(8) Uani 1 1 d . . . . .
H32A H 0.4794 0.5350 0.3741 0.022 Uiso 1 1 calc R U . . .
H32B H 0.5682 0.5446 0.4007 0.022 Uiso 1 1 calc R U . . .
C33 C 0.8651(2) 0.96133(18) 0.41832(15) 0.0204(9) Uani 1 1 d . . . . .
H33A H 0.8236 0.9371 0.4238 0.025 Uiso 1 1 calc R U . . .
H33B H 0.8629 0.9551 0.3837 0.025 Uiso 1 1 calc R U . . .
C34 C 0.9122(2) 1.07176(18) 0.41625(15) 0.0191(8) Uani 1 1 d . . . . .
H34A H 0.9124 1.0642 0.3822 0.023 Uiso 1 1 calc R U . . .
H34B H 0.8981 1.1154 0.4184 0.023 Uiso 1 1 calc R U . . .
C35 C 0.9906(3) 0.0057(2) 0.76768(17) 0.0331(11) Uani 1 1 d . . . . .
H35A H 0.9916 0.0399 0.7908 0.040 Uiso 1 1 calc R U . . .
H35B H 0.9852 -0.0332 0.7843 0.040 Uiso 1 1 calc R U . . .
C36 C 0.9215(3) 0.0135(3) 0.72202(19) 0.0397(12) Uani 1 1 d . . . . .
H36A H 0.9161 -0.0227 0.7002 0.048 Uiso 1 1 calc R U . . .
H36B H 0.9277 0.0506 0.7035 0.048 Uiso 1 1 calc R U . . .
C37 C 0.8509(3) 0.0203(5) 0.7375(3) 0.088(3) Uani 1 1 d . . . . .
H37A H 0.8429 -0.0182 0.7537 0.106 Uiso 1 1 calc R U . . .
H37B H 0.8587 0.0542 0.7617 0.106 Uiso 1 1 calc R U . . .
C38 C 0.7813(3) 0.0337(4) 0.6938(3) 0.092(3) Uani 1 1 d . . . . .
H38A H 0.7370 0.0367 0.7050 0.139 Uiso 1 1 calc R U . . .
H38B H 0.7736 0.0003 0.6697 0.139 Uiso 1 1 calc R U . . .
H38C H 0.7882 0.0727 0.6786 0.139 Uiso 1 1 calc R U . . .
C39 C 1.0681(3) -0.0490(2) 0.72449(17) 0.0384(12) Uani 1 1 d . . . . .
H39A H 1.0287 -0.0425 0.6921 0.046 Uiso 1 1 calc R U . . .
H39B H 1.1178 -0.0482 0.7190 0.046 Uiso 1 1 calc R U . . .
C41 C 1.1109(6) -0.2107(5) 0.7311(3) 0.129(5) Uani 1 1 d . . . . .
H41A H 1.1473 -0.2068 0.7644 0.194 Uiso 0.6 1 calc R U P A 1
H41B H 1.1318 -0.2379 0.7115 0.194 Uiso 0.6 1 calc R U P A 1
H41C H 1.0635 -0.2282 0.7331 0.194 Uiso 0.6 1 calc R U P A 1
H41D H 1.1568 -0.1871 0.7342 0.194 Uiso 0.4 1 calc R U P B 2
H41E H 1.1041 -0.2425 0.7058 0.194 Uiso 0.4 1 calc R U P B 2
H41F H 1.1155 -0.2304 0.7628 0.194 Uiso 0.4 1 calc R U P B 2
C40 C 1.0571(5) -0.1114(3) 0.7427(2) 0.087(3) Uani 1 1 d . . . . .
H40A H 1.0028 -0.1213 0.7353 0.105 Uiso 0.6 1 calc R U P C 1
H40B H 1.0835 -0.1156 0.7786 0.105 Uiso 0.6 1 calc R U P C 1
H40C H 1.0994 -0.1162 0.7740 0.105 Uiso 0.4 1 calc R U P D 2
H40D H 1.0108 -0.1076 0.7522 0.105 Uiso 0.4 1 calc R U P D 2
C42A C 1.0972(5) -0.1546(3) 0.7097(3) 0.0286(17) Uani 0.6 1 d . . P E 1
H42A H 1.0628 -0.1584 0.6753 0.034 Uiso 0.6 1 calc R U P E 1
H42B H 1.1451 -0.1356 0.7092 0.034 Uiso 0.6 1 calc R U P E 1
C42B C 1.0503(8) -0.1725(6) 0.7183(5) 0.039(3) Uani 0.4 1 d . . P E 2
H42C H 1.0077 -0.1946 0.7244 0.047 Uiso 0.4 1 calc R U P E 2
H42D H 1.0357 -0.1653 0.6824 0.047 Uiso 0.4 1 calc R U P E 2
C43 C 1.1280(3) -0.0010(3) 0.80729(17) 0.0393(12) Uani 1 1 d . . . . .
H43A H 1.1141 -0.0340 0.8266 0.047 Uiso 1 1 calc R U . . .
H43B H 1.1306 0.0380 0.8256 0.047 Uiso 1 1 calc R U . . .
C44 C 1.2064(3) -0.0151(3) 0.8043(2) 0.064(2) Uani 1 1 d . . . . .
H44A H 1.2136 0.0079 0.7763 0.076 Uiso 1 1 calc R U . . .
H44B H 1.2101 -0.0596 0.7980 0.076 Uiso 1 1 calc R U . . .
C45 C 1.2686(4) 0.0027(3) 0.8519(2) 0.0632(19) Uani 1 1 d . . . . .
H45A H 1.2531 -0.0098 0.8804 0.076 Uiso 1 1 calc R U . . .
H45B H 1.3153 -0.0202 0.8538 0.076 Uiso 1 1 calc R U . . .
C46 C 1.2859(4) 0.0711(3) 0.8555(2) 0.0613(17) Uani 1 1 d . . . . .
H46A H 1.3259 0.0798 0.8867 0.092 Uiso 1 1 calc R U . . .
H46B H 1.2401 0.0941 0.8543 0.092 Uiso 1 1 calc R U . . .
H46C H 1.3028 0.0837 0.8279 0.092 Uiso 1 1 calc R U . . .
C47 C 1.0769(3) 0.0632(3) 0.73267(18) 0.0432(13) Uani 1 1 d . . . . .
H47A H 1.0435 0.0622 0.6979 0.052 Uiso 1 1 calc R U . . .
H47B H 1.1299 0.0642 0.7325 0.052 Uiso 1 1 calc R U . . .
C48 C 1.0611(4) 0.1227(3) 0.7568(2) 0.0628(19) Uani 1 1 d . . . . .
H48A H 1.0057 0.1278 0.7485 0.075 Uiso 1 1 calc R U . . .
H48B H 1.0828 0.1186 0.7931 0.075 Uiso 1 1 calc R U . . .
C49 C 1.0933(7) 0.1795(4) 0.7409(3) 0.141(5) Uani 1 1 d . . . . .
H49A H 1.0858 0.1753 0.7053 0.169 Uiso 1 1 calc R U . . .
H49B H 1.0624 0.2150 0.7447 0.169 Uiso 1 1 calc R U . . .
C50 C 1.1678(5) 0.1941(5) 0.7641(3) 0.111(4) Uani 1 1 d . . . . .
H50A H 1.1796 0.2331 0.7509 0.166 Uiso 1 1 calc R U . . .
H50B H 1.2001 0.1614 0.7583 0.166 Uiso 1 1 calc R U . . .
H50C H 1.1770 0.1984 0.7996 0.166 Uiso 1 1 calc R U . . .
C51 C -0.0164(3) 0.2995(2) 0.57246(18) 0.0323(11) Uani 1 1 d . . . . .
H51A H -0.0231 0.2565 0.5818 0.039 Uiso 1 1 calc R U . . .
H51B H 0.0067 0.2980 0.5458 0.039 Uiso 1 1 calc R U . . .
C52 C 0.0381(3) 0.3315(2) 0.6165(2) 0.0383(12) Uani 1 1 d . . . . .
H52A H 0.0153 0.3345 0.6432 0.046 Uiso 1 1 calc R U . . .
H52B H 0.0480 0.3737 0.6072 0.046 Uiso 1 1 calc R U . . .
C53 C 0.1119(3) 0.2962(2) 0.63496(19) 0.0362(11) Uani 1 1 d . . . . .
H53A H 0.1329 0.2912 0.6076 0.043 Uiso 1 1 calc R U . . .
H53B H 0.1019 0.2546 0.6456 0.043 Uiso 1 1 calc R U . . .
C54 C 0.1698(3) 0.3284(3) 0.6777(2) 0.0542(16) Uani 1 1 d . . . . .
H54A H 0.2165 0.3040 0.6884 0.081 Uiso 1 1 calc R U . . .
H54B H 0.1497 0.3325 0.7052 0.081 Uiso 1 1 calc R U . . .
H54C H 0.1806 0.3693 0.6672 0.081 Uiso 1 1 calc R U . . .
C55 C -0.1451(3) 0.2890(2) 0.51127(17) 0.0289(10) Uani 1 1 d . . . . .
H55A H -0.1451 0.2470 0.5246 0.035 Uiso 1 1 calc R U . . .
H55B H -0.1974 0.3050 0.5026 0.035 Uiso 1 1 calc R U . . .
C56 C -0.1248(3) 0.2841(2) 0.46431(17) 0.0299(10) Uani 1 1 d . . . . .
H56A H -0.0740 0.2654 0.4716 0.036 Uiso 1 1 calc R U . . .
H56B H -0.1235 0.3257 0.4504 0.036 Uiso 1 1 calc R U . . .
C57 C -0.1834(3) 0.2446(2) 0.42715(18) 0.0381(12) Uani 1 1 d . . . . .
H57A H -0.2343 0.2626 0.4212 0.046 Uiso 1 1 calc R U . . .
H57B H -0.1833 0.2028 0.4409 0.046 Uiso 1 1 calc R U . . .
C58 C -0.1675(3) 0.2399(2) 0.37837(18) 0.0400(12) Uani 1 1 d . . . . .
H58A H -0.2062 0.2141 0.3555 0.060 Uiso 1 1 calc R U . . .
H58B H -0.1175 0.2215 0.3840 0.060 Uiso 1 1 calc R U . . .
H58C H -0.1687 0.2812 0.3643 0.060 Uiso 1 1 calc R U . . .
C59 C -0.1314(3) 0.3363(2) 0.59195(18) 0.0297(10) Uani 1 1 d . . . . .
H59A H -0.1025 0.3671 0.6163 0.036 Uiso 1 1 calc R U . . .
H59B H -0.1831 0.3528 0.5765 0.036 Uiso 1 1 calc R U . . .
C60 C -0.1367(3) 0.2776(2) 0.61917(19) 0.0384(12) Uani 1 1 d . . . . .
H60A H -0.0858 0.2592 0.6331 0.046 Uiso 1 1 calc R U . . .
H60B H -0.1695 0.2477 0.5958 0.046 Uiso 1 1 calc R U . . .
C61 C -0.1690(3) 0.2906(2) 0.66026(19) 0.0415(13) Uani 1 1 d . . . . .
H61A H -0.2191 0.3106 0.6463 0.050 Uiso 1 1 calc R U . . .
H61B H -0.1352 0.3195 0.6841 0.050 Uiso 1 1 calc R U . . .
C62 C -0.1778(4) 0.2316(3) 0.6872(2) 0.0632(19) Uani 1 1 d . . . . .
H62A H -0.1990 0.2418 0.7134 0.095 Uiso 1 1 calc R U . . .
H62B H -0.1282 0.2122 0.7017 0.095 Uiso 1 1 calc R U . . .
H62C H -0.2119 0.2032 0.6638 0.095 Uiso 1 1 calc R U . . .
C63 C -0.0841(3) 0.3936(2) 0.53269(19) 0.0334(11) Uani 1 1 d . . . . .
H63A H -0.0546 0.4192 0.5610 0.040 Uiso 1 1 calc R U . . .
H63B H -0.0537 0.3893 0.5103 0.040 Uiso 1 1 calc R U . . .
C64 C -0.1562(3) 0.4276(2) 0.5056(2) 0.0344(11) Uani 1 1 d . . . . .
H64A H -0.1841 0.4041 0.4756 0.041 Uiso 1 1 calc R U . . .
H64B H -0.1886 0.4297 0.5269 0.041 Uiso 1 1 calc R U . . .
C65 C -0.1421(4) 0.4918(4) 0.4909(4) 0.106(4) Uani 1 1 d . . . . .
H65A H -0.1167 0.4859 0.4658 0.128 Uiso 0.5 1 calc R U P F 1
H65B H -0.1931 0.5081 0.4728 0.128 Uiso 0.5 1 calc R U P F 1
H65C H -0.1870 0.5011 0.4620 0.128 Uiso 0.5 1 calc R U P G 2
H65D H -0.1471 0.5180 0.5179 0.128 Uiso 0.5 1 calc R U P G 2
C66A C -0.1090(7) 0.5349(5) 0.5156(5) 0.049(3) Uani 0.5 1 d . . P H 1
H66A H -0.1113 0.5706 0.4943 0.074 Uiso 0.5 1 calc R U P H 1
H66B H -0.0561 0.5237 0.5322 0.074 Uiso 0.5 1 calc R U P H 1
H66C H -0.1331 0.5453 0.5404 0.074 Uiso 0.5 1 calc R U P H 1
C66B C -0.0839(6) 0.5170(7) 0.4795(5) 0.062(4) Uani 0.5 1 d . . P H 2
H66D H -0.0940 0.5608 0.4719 0.092 Uiso 0.5 1 calc R U P H 2
H66E H -0.0780 0.4958 0.4507 0.092 Uiso 0.5 1 calc R U P H 2
H66F H -0.0372 0.5126 0.5075 0.092 Uiso 0.5 1 calc R U P H 2
C67 C 0.2635(3) 0.1534(2) 0.46208(19) 0.0313(11) Uani 1 1 d . . . . .
H67A H 0.2319 0.1229 0.4387 0.038 Uiso 1 1 calc R U . . .
H67B H 0.2425 0.1577 0.4895 0.038 Uiso 1 1 calc R U . . .
C68 C 0.3430(3) 0.1275(2) 0.48292(19) 0.0334(11) Uani 1 1 d . . . . .
H68A H 0.3775 0.1595 0.5027 0.040 Uiso 1 1 calc R U . . .
H68B H 0.3616 0.1151 0.4557 0.040 Uiso 1 1 calc R U . . .
C69 C 0.3421(3) 0.0717(2) 0.51542(19) 0.0338(11) Uani 1 1 d . . . . .
H69A H 0.2987 0.0450 0.4981 0.041 Uiso 1 1 calc R U . . .
H69B H 0.3890 0.0476 0.5204 0.041 Uiso 1 1 calc R U . . .
C70 C 0.3364(3) 0.0893(3) 0.5655(2) 0.0452(13) Uani 1 1 d . . . . .
H70A H 0.3360 0.0519 0.5845 0.068 Uiso 1 1 calc R U . . .
H70B H 0.2896 0.1125 0.5608 0.068 Uiso 1 1 calc R U . . .
H70C H 0.3799 0.1149 0.5832 0.068 Uiso 1 1 calc R U . . .
C71 C 0.2836(3) 0.2102(2) 0.39171(18) 0.0341(11) Uani 1 1 d . . . . .
H71A H 0.3374 0.1975 0.4037 0.041 Uiso 1 1 calc R U . . .
H71B H 0.2812 0.2517 0.3769 0.041 Uiso 1 1 calc R U . . .
C72 C 0.2402(4) 0.1655(3) 0.3516(2) 0.0502(15) Uani 1 1 d . . . . .
H72A H 0.1877 0.1806 0.3364 0.060 Uiso 1 1 calc R U . . .
H72B H 0.2377 0.1248 0.3666 0.060 Uiso 1 1 calc R U . . .
C73 C 0.2773(4) 0.1583(3) 0.3117(3) 0.070(2) Uani 1 1 d . . . . .
H73A H 0.2406 0.1399 0.2819 0.083 Uiso 1 1 calc R U . . .
H73B H 0.2918 0.1994 0.3027 0.083 Uiso 1 1 calc R U . . .
C74 C 0.3451(6) 0.1189(5) 0.3288(4) 0.128(4) Uani 1 1 d . . . . .
H74A H 0.3682 0.1154 0.3027 0.192 Uiso 1 1 calc R U . . .
H74B H 0.3307 0.0779 0.3369 0.192 Uiso 1 1 calc R U . . .
H74C H 0.3816 0.1373 0.3582 0.192 Uiso 1 1 calc R U . . .
C75 C 0.1724(3) 0.2317(2) 0.4200(2) 0.0362(12) Uani 1 1 d . . . . .
H75A H 0.1584 0.2391 0.4500 0.043 Uiso 1 1 calc R U . . .
H75B H 0.1426 0.1959 0.4027 0.043 Uiso 1 1 calc R U . . .
C76 C 0.1491(3) 0.2876(2) 0.3868(2) 0.0392(12) Uani 1 1 d . . . . .
H76A H 0.1587 0.2798 0.3553 0.047 Uiso 1 1 calc R U . . .
H76B H 0.1798 0.3236 0.4028 0.047 Uiso 1 1 calc R U . . .
C77 C 0.0651(3) 0.3018(3) 0.3765(2) 0.0517(15) Uani 1 1 d . . . . .
H77A H 0.0482 0.3308 0.3484 0.062 Uiso 1 1 calc R U . . .
H77B H 0.0358 0.2632 0.3666 0.062 Uiso 1 1 calc R U . . .
C78 C 0.0474(3) 0.3292(3) 0.4199(3) 0.064(2) Uani 1 1 d . . . . .
H78A H -0.0071 0.3367 0.4108 0.097 Uiso 1 1 calc R U . . .
H78B H 0.0747 0.3682 0.4292 0.097 Uiso 1 1 calc R U . . .
H78C H 0.0632 0.3006 0.4477 0.097 Uiso 1 1 calc R U . . .
C79 C 0.3043(3) 0.2635(2) 0.46962(18) 0.0331(11) Uani 1 1 d . . . . .
H79A H 0.3579 0.2534 0.4744 0.040 Uiso 1 1 calc R U . . .
H79B H 0.2936 0.3036 0.4522 0.040 Uiso 1 1 calc R U . . .
C80 C 0.2960(3) 0.2723(2) 0.52040(19) 0.0369(12) Uani 1 1 d . . . . .
H80A H 0.2821 0.2320 0.5313 0.044 Uiso 1 1 calc R U . . .
H80B H 0.3462 0.2836 0.5437 0.044 Uiso 1 1 calc R U . . .
C81 C 0.2392(3) 0.3196(3) 0.5250(2) 0.0445(13) Uani 1 1 d . . . . .
H81A H 0.1883 0.3006 0.5152 0.053 Uiso 1 1 calc R U . . .
H81B H 0.2377 0.3542 0.5022 0.053 Uiso 1 1 calc R U . . .
C82 C 0.2582(3) 0.3447(3) 0.5771(2) 0.0513(15) Uani 1 1 d . . . . .
H82A H 0.2201 0.3752 0.5783 0.077 Uiso 1 1 calc R U . . .
H82B H 0.3082 0.3643 0.5869 0.077 Uiso 1 1 calc R U . . .
H82C H 0.2587 0.3109 0.5998 0.077 Uiso 1 1 calc R U . . .
C83 C 0.6406(3) 0.2387(3) 0.5794(2) 0.0439(13) Uani 1 1 d . . . . .
H83A H 0.6833 0.2334 0.5670 0.066 Uiso 1 1 calc R U . . .
H83B H 0.6438 0.2081 0.6051 0.066 Uiso 1 1 calc R U . . .
H83C H 0.6422 0.2802 0.5932 0.066 Uiso 1 1 calc R U . . .
C84 C 0.5667(3) 0.2302(2) 0.53723(19) 0.0341(11) Uani 1 1 d . . . . .
C85 C 0.5039(3) 0.2092(2) 0.45166(19) 0.0387(12) Uani 1 1 d . . . . .
H85A H 0.5171 0.2000 0.4220 0.058 Uiso 1 1 calc R U . . .
H85B H 0.4737 0.2470 0.4465 0.058 Uiso 1 1 calc R U . . .
H85C H 0.4745 0.1750 0.4585 0.058 Uiso 1 1 calc R U . . .
C86 C 0.6451(3) 0.2200(2) 0.4827(2) 0.0394(12) Uani 1 1 d . . . . .
H86A H 0.6363 0.2088 0.4481 0.059 Uiso 1 1 calc R U . . .
H86B H 0.6812 0.1911 0.5042 0.059 Uiso 1 1 calc R U . . .
H86C H 0.6657 0.2619 0.4886 0.059 Uiso 1 1 calc R U . . .
C87 C 0.4964(4) 0.0060(3) 0.6598(2) 0.0607(17) Uani 1 1 d . . . . .
H87A H 0.5226 0.0420 0.6781 0.091 Uiso 1 1 calc R U . . .
H87B H 0.5156 -0.0314 0.6788 0.091 Uiso 1 1 calc R U . . .
H87C H 0.4420 0.0097 0.6541 0.091 Uiso 1 1 calc R U . . .
C88 C 0.5106(3) 0.0025(3) 0.6109(2) 0.0437(13) Uani 1 1 d . . . . .
C89 C 0.5821(4) 0.0995(3) 0.6313(3) 0.0627(18) Uani 1 1 d . . . . .
H89A H 0.6111 0.1252 0.6158 0.094 Uiso 1 1 calc R U . . .
H89B H 0.6150 0.0857 0.6637 0.094 Uiso 1 1 calc R U . . .
H89C H 0.5400 0.1235 0.6353 0.094 Uiso 1 1 calc R U . . .
C90 C 0.5634(4) 0.0479(5) 0.5520(3) 0.100(3) Uani 1 1 d . . . . .
H90A H 0.5959 0.0828 0.5505 0.150 Uiso 1 1 calc R U . . .
H90B H 0.5142 0.0524 0.5263 0.150 Uiso 1 1 calc R U . . .
H90C H 0.5873 0.0095 0.5469 0.150 Uiso 1 1 calc R U . . .
N1 N 0.3683(3) 0.8923(2) 0.22151(17) 0.0500(12) Uani 1 1 d . . . . .
N2 N 0.3655(2) 0.83582(16) 0.24273(13) 0.0247(8) Uani 1 1 d . . . . .
N3 N 0.49455(19) 0.82861(15) 0.28253(12) 0.0212(7) Uani 1 1 d . . . . .
N4 N 0.6245(2) 0.82623(16) 0.31996(13) 0.0228(8) Uani 1 1 d . . . . .
N5 N 0.6395(3) 0.8768(2) 0.29604(17) 0.0452(11) Uani 1 1 d . . . . .
N6 N 0.50599(18) 0.65305(14) 0.39906(12) 0.0165(7) Uani 1 1 d . . . . .
H6 H 0.5359 0.6838 0.4130 0.020 Uiso 1 1 calc R U . . .
N7 N 0.4428(3) 1.0391(2) 0.18503(16) 0.0448(11) Uani 1 1 d . . . . .
N8 N 0.5195(2) 1.03312(16) 0.20573(14) 0.0256(8) Uani 1 1 d . . . . .
N9 N 0.5364(2) 1.11314(16) 0.26249(13) 0.0236(8) Uani 1 1 d . . . . .
N10 N 0.54654(19) 1.19480(16) 0.31613(13) 0.0236(8) Uani 1 1 d . . . . .
N11 N 0.4742(3) 1.2156(3) 0.2959(2) 0.0595(14) Uani 1 1 d . . . . .
N12 N 0.77786(18) 1.04864(15) 0.39202(12) 0.0185(7) Uani 1 1 d . . . . .
H12 H 0.7437 1.0618 0.4048 0.022 Uiso 1 1 calc R U . . .
N13 N 1.0652(2) 0.00449(17) 0.75781(13) 0.0256(8) Uani 1 1 d . . . . .
N14 N -0.0941(2) 0.32941(17) 0.55212(14) 0.0273(8) Uani 1 1 d . . . . .
N15 N 0.2553(2) 0.21483(17) 0.43574(15) 0.0299(9) Uani 1 1 d . . . . .
N16 N 0.5728(2) 0.21744(18) 0.49331(16) 0.0357(10) Uani 1 1 d . . . . .
N17 N 0.5527(3) 0.0466(2) 0.60060(18) 0.0510(13) Uani 1 1 d . . . . .
O1 O 0.42641(18) 0.61851(13) 0.32450(11) 0.0295(7) Uani 1 1 d . . . . .
O2 O 0.79722(17) 1.02609(14) 0.31927(11) 0.0277(7) Uani 1 1 d . . . . .
O3 O 0.57098(14) 0.56936(12) 0.51769(10) 0.0159(6) Uani 1 1 d . . . . .
O4 O 0.61438(15) 0.66107(12) 0.59826(10) 0.0201(6) Uani 1 1 d . . . . .
O5 O 0.46582(15) 0.62810(12) 0.55257(10) 0.0164(6) Uani 1 1 d . . . . .
O6 O 0.54518(16) 0.59329(12) 0.65063(10) 0.0210(6) Uani 1 1 d . . . . .
O7 O 0.52102(14) 0.48650(12) 0.43614(10) 0.0159(6) Uani 1 1 d . . . . .
O8 O 0.63471(14) 0.53245(12) 0.60511(10) 0.0163(6) Uani 1 1 d . . . . .
O9 O 0.41269(14) 0.55431(11) 0.46868(9) 0.0150(5) Uani 1 1 d . . . . .
O10 O 0.73975(16) 0.58089(13) 0.56366(11) 0.0238(6) Uani 1 1 d . . . . .
O11 O 0.67404(14) 0.49540(12) 0.49135(10) 0.0162(6) Uani 1 1 d . . . . .
O12 O 0.64173(16) 0.42131(13) 0.40786(11) 0.0244(6) Uani 1 1 d . . . . .
O13 O 0.68672(15) 0.36631(13) 0.49811(11) 0.0234(6) Uani 1 1 d . . . . .
O14 O 0.74766(15) 0.46019(13) 0.59030(11) 0.0225(6) Uani 1 1 d . . . . .
O15 O 0.97615(17) 0.80978(13) 0.55332(11) 0.0269(7) Uani 1 1 d . . . . .
O16 O 0.87706(17) 0.81116(13) 0.46017(11) 0.0283(7) Uani 1 1 d . . . . .
O17 O 1.02867(15) 0.85155(12) 0.48039(10) 0.0193(6) Uani 1 1 d . . . . .
O18 O 0.96212(19) 0.85597(14) 0.37730(11) 0.0323(7) Uani 1 1 d . . . . .
O19 O 0.93673(14) 0.93856(12) 0.45074(10) 0.0179(6) Uani 1 1 d . . . . .
O20 O 1.11443(18) 0.86621(14) 0.42010(12) 0.0299(7) Uani 1 1 d . . . . .
O21 O 0.91041(15) 1.03085(12) 0.51805(10) 0.0178(6) Uani 1 1 d . . . . .
O22 O 0.82308(16) 0.98567(14) 0.58118(11) 0.0254(7) Uani 1 1 d . . . . .
O23 O 1.02380(15) 0.97315(12) 0.39053(10) 0.0184(6) Uani 1 1 d . . . . .
O24 O 0.98711(14) 1.06150(12) 0.45014(10) 0.0160(6) Uani 1 1 d . . . . .
O25 O 0.93809(17) 0.90696(13) 0.62457(10) 0.0247(7) Uani 1 1 d . . . . .
O26 O 0.87449(15) 0.90857(12) 0.52220(10) 0.0189(6) Uani 1 1 d . . . . .
O100 O 0.33196(18) 0.92135(15) 0.55852(12) 0.0341(8) Uani 1 1 d . . . . .
O101 O 0.73454(19) 0.09286(17) 0.54808(13) 0.0404(9) Uani 1 1 d . . . . .
O102 O 0.50374(19) 0.23493(15) 0.54402(13) 0.0346(8) Uani 1 1 d . . . . .
O103 O 0.4827(2) -0.0400(2) 0.58164(17) 0.0596(12) Uani 1 1 d . . . . .
O104 O -0.2512(6) 0.4194(5) 0.6886(3) 0.078(3) Uani 0.5 1 d . . P . .
Mn1 Mn 0.5000 0.5000 0.5000 0.01098(16) Uani 1 2 d S . P . .
Mn2 Mn 1.0000 1.0000 0.5000 0.01261(16) Uani 1 2 d S . P . .
Mo1 Mo 0.56067(2) 0.59692(2) 0.59542(2) 0.01407(7) Uani 1 1 d . . . . .
Mo2 Mo 0.68654(2) 0.51612(2) 0.55863(2) 0.01500(7) Uani 1 1 d . . . . .
Mo3 Mo 0.62566(2) 0.41958(2) 0.46304(2) 0.01492(7) Uani 1 1 d . . . . .
Mo4 Mo 0.94189(2) 0.85492(2) 0.50251(2) 0.01769(8) Uani 1 1 d . . . . .
Mo5 Mo 1.02981(2) 0.89426(2) 0.42203(2) 0.01827(8) Uani 1 1 d . . . . .
Mo6 Mo 0.90886(2) 0.96046(2) 0.57886(2) 0.01719(8) Uani 1 1 d . . . . .


_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
C1 N1 1.374(7) . ?
C1 C2 1.396(7) . ?
C2 C3 1.309(6) . ?
C3 N2 1.350(5) . ?
C4 N3 1.334(5) . ?
C4 C5 1.397(6) . ?
C4 N2 1.406(5) . ?
C5 C6 1.385(6) . ?
C6 C7 1.383(6) . ?
C6 C12 1.511(5) . ?
C7 C8 1.396(5) . ?
C8 N3 1.327(5) . ?
C8 N4 1.406(5) . ?
C9 C10 1.311(6) . ?
C9 N4 1.351(5) . ?
C10 C11 1.395(6) . ?
C11 N5 1.377(6) . ?
C12 O1 1.226(5) . ?
C12 N6 1.352(5) . ?
C13 N6 1.479(4) . ?
C13 C32 1.539(5) . ?
C13 C31 1.546(5) . ?
C13 C14 1.548(5) . ?
C14 O3 1.432(4) . ?
C17 N7 1.384(6) . ?
C17 C18 1.408(7) . ?
C18 C19 1.315(6) . ?
C19 N8 1.333(5) . ?
C20 N9 1.330(5) . ?
C20 C21 1.384(6) . ?
C20 N8 1.427(5) . ?
C21 C22 1.391(6) . ?
C22 C23 1.388(6) . ?
C22 C28 1.508(6) . ?
C23 C24 1.389(6) . ?
C24 N9 1.334(5) . ?
C24 N10 1.403(5) . ?
C25 C26 1.310(6) . ?
C25 N10 1.355(5) . ?
C26 C27 1.393(7) . ?
C27 N11 1.380(7) . ?
C28 O2 1.222(5) . ?
C28 N12 1.343(5) . ?
C29 N12 1.476(5) . ?
C29 C34 1.532(5) . ?
C29 C33 1.546(5) . ?
C29 C30 1.546(6) . ?
C30 O21 1.428(4) . ?
C31 O9 1.432(4) . ?
C32 O7 1.439(4) . ?
C33 O19 1.447(4) . ?
C34 O24 1.440(4) . ?
C35 N13 1.509(5) . ?
C35 C36 1.522(7) . ?
C36 C37 1.528(7) . ?
C37 C38 1.511(10) . ?
C39 C40 1.489(8) . ?
C39 N13 1.515(6) . ?
C41 C42A 1.351(11) . ?
C41 C42B 1.355(14) . ?
C40 C42B 1.486(14) . ?
C40 C42A 1.672(10) . ?
C43 N13 1.524(6) . ?
C43 C44 1.524(8) . ?
C44 C45 1.528(8) . ?
C45 C46 1.515(9) . ?
C47 N13 1.514(6) . ?
C47 C48 1.539(8) . ?
C48 C49 1.504(9) . ?
C49 C50 1.372(12) . ?
C51 C52 1.510(7) . ?
C51 N14 1.524(6) . ?
C52 C53 1.514(7) . ?
C53 C54 1.517(7) . ?
C55 C56 1.515(6) . ?
C55 N14 1.524(6) . ?
C56 C57 1.521(7) . ?
C57 C58 1.523(7) . ?
C59 C60 1.513(6) . ?
C59 N14 1.524(6) . ?
C60 C61 1.513(7) . ?
C61 C62 1.531(8) . ?
C63 C64 1.512(7) . ?
C63 N14 1.534(6) . ?
C64 C65 1.504(8) . ?
C65 C66A 1.215(14) . ?
C65 C66B 1.349(13) . ?
C67 N15 1.515(6) . ?
C67 C68 1.517(6) . ?
C68 C69 1.531(6) . ?
C69 C70 1.521(7) . ?
C71 N15 1.521(6) . ?
C71 C72 1.522(7) . ?
C72 C73 1.526(9) . ?
C73 C74 1.474(11) . ?
C75 N15 1.510(6) . ?
C75 C76 1.517(7) . ?
C76 C77 1.531(7) . ?
C77 C78 1.508(9) . ?
C79 C80 1.524(7) . ?
C79 N15 1.524(6) . ?
C80 C81 1.514(7) . ?
C81 C82 1.519(8) . ?
C83 C84 1.523(7) . ?
C84 O102 1.256(6) . ?
C84 N16 1.330(6) . ?
C85 N16 1.456(6) . ?
C86 N16 1.477(6) . ?
C87 C88 1.509(8) . ?
C88 O103 1.241(6) . ?
C88 N17 1.332(7) . ?
C89 N17 1.442(7) . ?
C90 N17 1.469(8) . ?
N1 N2 1.377(5) . ?
N4 N5 1.371(5) . ?
N7 N8 1.367(5) . ?
N10 N11 1.363(6) . ?
O3 Mn1 1.961(3) . ?
O3 Mo1 2.374(3) . ?
O3 Mo2 2.394(3) . ?
O4 Mo1 1.703(3) . ?
O5 Mo3 1.922(3) 3_666 ?
O5 Mo1 1.923(3) . ?
O6 Mo1 1.700(3) . ?
O7 Mn1 2.014(3) . ?
O7 Mo1 2.352(3) 3_666 ?
O7 Mo3 2.356(3) . ?
O8 Mo2 1.916(3) . ?
O8 Mo1 1.923(3) . ?
O9 Mn1 1.977(3) . ?
O9 Mo2 2.334(2) 3_666 ?
O9 Mo3 2.360(3) 3_666 ?
O10 Mo2 1.701(3) . ?
O11 Mo2 1.919(3) . ?
O11 Mo3 1.926(3) . ?
O12 Mo3 1.703(3) . ?
O13 Mo3 1.705(3) . ?
O14 Mo2 1.712(3) . ?
O15 Mo4 1.699(3) . ?
O16 Mo4 1.700(3) . ?
O17 Mo5 1.919(3) . ?
O17 Mo4 1.923(3) . ?
O18 Mo5 1.698(3) . ?
O19 Mn2 2.022(3) . ?
O19 Mo4 2.327(3) . ?
O19 Mo5 2.355(3) . ?
O20 Mo5 1.711(3) . ?
O21 Mn2 2.019(3) . ?
O21 Mo6 2.325(3) . ?
O21 Mo5 2.366(3) 3_776 ?
O22 Mo6 1.714(3) . ?
O23 Mo5 1.922(3) . ?
O23 Mo6 1.927(3) 3_776 ?
O24 Mn2 1.913(3) . ?
O24 Mo4 2.393(3) 3_776 ?
O24 Mo6 2.395(3) 3_776 ?
O25 Mo6 1.703(3) . ?
O26 Mo6 1.909(3) . ?
O26 Mo4 1.928(3) . ?
Mn1 O3 1.961(3) 3_666 ?
Mn1 O9 1.977(3) 3_666 ?
Mn1 O7 2.014(3) 3_666 ?
Mn2 O24 1.913(3) 3_776 ?
Mn2 O21 2.019(3) 3_776 ?
Mn2 O19 2.022(3) 3_776 ?
Mo1 O7 2.352(3) 3_666 ?
Mo2 O9 2.333(2) 3_666 ?
Mo3 O5 1.922(3) 3_666 ?
Mo3 O9 2.360(3) 3_666 ?
Mo4 O24 2.393(3) 3_776 ?
Mo5 O21 2.366(3) 3_776 ?
Mo6 O23 1.927(3) 3_776 ?
Mo6 O24 2.395(3) 3_776 ?

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
N1 C1 C2 105.3(4) . . ?
C3 C2 C1 112.5(4) . . ?
C2 C3 N2 104.7(4) . . ?
N3 C4 C5 124.3(4) . . ?
N3 C4 N2 115.2(4) . . ?
C5 C4 N2 120.4(4) . . ?
C6 C5 C4 116.9(4) . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 C12 121.2(4) . . ?
C5 C6 C12 118.4(4) . . ?
C6 C7 C8 117.1(4) . . ?
N3 C8 C7 124.4(4) . . ?
N3 C8 N4 115.8(4) . . ?
C7 C8 N4 119.9(4) . . ?
C10 C9 N4 104.8(4) . . ?
C9 C10 C11 112.3(4) . . ?
N5 C11 C10 105.4(4) . . ?
O1 C12 N6 126.1(4) . . ?
O1 C12 C6 119.6(4) . . ?
N6 C12 C6 114.2(3) . . ?
N6 C13 C32 109.1(3) . . ?
N6 C13 C31 106.3(3) . . ?
C32 C13 C31 113.1(3) . . ?
N6 C13 C14 103.7(3) . . ?
C32 C13 C14 111.6(3) . . ?
C31 C13 C14 112.4(3) . . ?
O3 C14 C13 113.7(3) . . ?
N7 C17 C18 104.9(4) . . ?
C19 C18 C17 112.0(5) . . ?
C18 C19 N8 104.7(4) . . ?
N9 C20 C21 124.9(4) . . ?
N9 C20 N8 115.4(4) . . ?
C21 C20 N8 119.7(4) . . ?
C20 C21 C22 116.9(4) . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 C28 122.7(4) . . ?
C21 C22 C28 117.2(4) . . ?
C22 C23 C24 117.0(4) . . ?
N9 C24 C23 124.6(4) . . ?
N9 C24 N10 115.3(4) . . ?
C23 C24 N10 120.1(4) . . ?
C26 C25 N10 105.3(4) . . ?
C25 C26 C27 112.0(4) . . ?
N11 C27 C26 105.1(4) . . ?
O2 C28 N12 125.6(4) . . ?
O2 C28 C22 119.6(4) . . ?
N12 C28 C22 114.8(4) . . ?
N12 C29 C34 107.6(3) . . ?
N12 C29 C33 108.5(3) . . ?
C34 C29 C33 112.5(3) . . ?
N12 C29 C30 102.7(3) . . ?
C34 C29 C30 111.8(3) . . ?
C33 C29 C30 113.0(3) . . ?
O21 C30 C29 114.1(3) . . ?
O9 C31 C13 113.3(3) . . ?
O7 C32 C13 112.9(3) . . ?
O19 C33 C29 112.9(3) . . ?
O24 C34 C29 112.9(3) . . ?
N13 C35 C36 114.7(4) . . ?
C35 C36 C37 109.5(5) . . ?
C38 C37 C36 111.7(6) . . ?
C40 C39 N13 116.0(4) . . ?
C42B C40 C39 130.4(8) . . ?
C39 C40 C42A 100.1(6) . . ?
C41 C42A C40 107.6(6) . . ?
C41 C42B C40 118.9(12) . . ?
N13 C43 C44 115.2(4) . . ?
C43 C44 C45 111.5(5) . . ?
C46 C45 C44 113.1(6) . . ?
N13 C47 C48 114.4(4) . . ?
C49 C48 C47 113.4(7) . . ?
C50 C49 C48 119.1(9) . . ?
C52 C51 N14 115.1(4) . . ?
C51 C52 C53 110.5(4) . . ?
C52 C53 C54 112.3(4) . . ?
C56 C55 N14 116.7(4) . . ?
C55 C56 C57 109.4(4) . . ?
C56 C57 C58 111.8(4) . . ?
C60 C59 N14 115.2(4) . . ?
C59 C60 C61 110.7(4) . . ?
C60 C61 C62 111.8(5) . . ?
C64 C63 N14 115.9(4) . . ?
C65 C64 C63 112.9(4) . . ?
C66A C65 C64 130.8(10) . . ?
C66B C65 C64 132.1(9) . . ?
N15 C67 C68 116.8(4) . . ?
C67 C68 C69 109.4(4) . . ?
C70 C69 C68 113.1(4) . . ?
N15 C71 C72 115.2(4) . . ?
C71 C72 C73 111.8(5) . . ?
C74 C73 C72 111.1(7) . . ?
N15 C75 C76 116.1(4) . . ?
C75 C76 C77 110.4(4) . . ?
C78 C77 C76 113.9(5) . . ?
C80 C79 N15 118.0(4) . . ?
C81 C80 C79 117.3(4) . . ?
C80 C81 C82 112.5(5) . . ?
O102 C84 N16 122.4(5) . . ?
O102 C84 C83 121.4(5) . . ?
N16 C84 C83 116.3(5) . . ?
O103 C88 N17 122.3(6) . . ?
O103 C88 C87 120.2(5) . . ?
N17 C88 C87 117.5(5) . . ?
C1 N1 N2 105.3(4) . . ?
C3 N2 N1 112.1(4) . . ?
C3 N2 C4 120.8(3) . . ?
N1 N2 C4 126.9(4) . . ?
C8 N3 C4 116.8(3) . . ?
C9 N4 N5 112.2(4) . . ?
C9 N4 C8 120.8(3) . . ?
N5 N4 C8 127.0(4) . . ?
N4 N5 C11 105.3(4) . . ?
C12 N6 C13 125.4(3) . . ?
N8 N7 C17 104.8(4) . . ?
C19 N8 N7 113.5(4) . . ?
C19 N8 C20 119.5(3) . . ?
N7 N8 C20 126.9(4) . . ?
C20 N9 C24 116.4(4) . . ?
C25 N10 N11 111.6(4) . . ?
C25 N10 C24 120.5(3) . . ?
N11 N10 C24 127.7(4) . . ?
N10 N11 C27 105.9(4) . . ?
C28 N12 C29 124.9(3) . . ?
C35 N13 C47 111.0(4) . . ?
C35 N13 C39 110.8(4) . . ?
C47 N13 C39 107.7(4) . . ?
C35 N13 C43 107.8(3) . . ?
C47 N13 C43 108.8(4) . . ?
C39 N13 C43 110.7(4) . . ?
C51 N14 C59 111.4(4) . . ?
C51 N14 C55 109.2(3) . . ?
C59 N14 C55 108.0(3) . . ?
C51 N14 C63 108.2(3) . . ?
C59 N14 C63 108.8(3) . . ?
C55 N14 C63 111.3(4) . . ?
C75 N15 C67 107.0(3) . . ?
C75 N15 C71 111.4(4) . . ?
C67 N15 C71 110.4(4) . . ?
C75 N15 C79 111.6(4) . . ?
C67 N15 C79 110.5(4) . . ?
C71 N15 C79 106.0(3) . . ?
C84 N16 C85 118.5(4) . . ?
C84 N16 C86 123.5(4) . . ?
C85 N16 C86 117.4(4) . . ?
C88 N17 C89 124.9(5) . . ?
C88 N17 C90 119.6(5) . . ?
C89 N17 C90 114.9(6) . . ?
C14 O3 Mn1 116.7(2) . . ?
C14 O3 Mo1 122.6(2) . . ?
Mn1 O3 Mo1 100.53(10) . . ?
C14 O3 Mo2 121.4(2) . . ?
Mn1 O3 Mo2 100.53(10) . . ?
Mo1 O3 Mo2 89.74(9) . . ?
Mo3 O5 Mo1 121.65(13) 3_666 . ?
C32 O7 Mn1 116.2(2) . . ?
C32 O7 Mo1 120.6(2) . 3_666 ?
Mn1 O7 Mo1 99.72(10) . 3_666 ?
C32 O7 Mo3 123.7(2) . . ?
Mn1 O7 Mo3 100.21(10) . . ?
Mo1 O7 Mo3 90.99(9) 3_666 . ?
Mo2 O8 Mo1 122.37(13) . . ?
C31 O9 Mn1 116.8(2) . . ?
C31 O9 Mo2 120.4(2) . 3_666 ?
Mn1 O9 Mo2 102.15(10) . 3_666 ?
C31 O9 Mo3 120.8(2) . 3_666 ?
Mn1 O9 Mo3 101.16(10) . 3_666 ?
Mo2 O9 Mo3 90.83(9) 3_666 3_666 ?
Mo2 O11 Mo3 120.78(13) . . ?
Mo5 O17 Mo4 121.14(14) . . ?
C33 O19 Mn2 115.7(2) . . ?
C33 O19 Mo4 121.0(2) . . ?
Mn2 O19 Mo4 100.08(11) . . ?
C33 O19 Mo5 123.3(2) . . ?
Mn2 O19 Mo5 100.53(10) . . ?
Mo4 O19 Mo5 91.21(9) . . ?
C30 O21 Mn2 115.4(2) . . ?
C30 O21 Mo6 121.5(2) . . ?
Mn2 O21 Mo6 100.74(11) . . ?
C30 O21 Mo5 122.6(2) . 3_776 ?
Mn2 O21 Mo5 100.28(10) . 3_776 ?
Mo6 O21 Mo5 91.42(9) . 3_776 ?
Mo5 O23 Mo6 121.47(14) . 3_776 ?
C34 O24 Mn2 118.2(2) . . ?
C34 O24 Mo4 120.3(2) . 3_776 ?
Mn2 O24 Mo4 101.11(11) . 3_776 ?
C34 O24 Mo6 121.2(2) . 3_776 ?
Mn2 O24 Mo6 101.54(11) . 3_776 ?
Mo4 O24 Mo6 89.14(9) 3_776 3_776 ?
Mo6 O26 Mo4 122.25(14) . . ?
O3 Mn1 O3 180.0 3_666 . ?
O3 Mn1 O9 87.21(10) 3_666 . ?
O3 Mn1 O9 92.79(10) . . ?
O3 Mn1 O9 92.79(10) 3_666 3_666 ?
O3 Mn1 O9 87.21(10) . 3_666 ?
O9 Mn1 O9 180.0 . 3_666 ?
O3 Mn1 O7 88.14(10) 3_666 . ?
O3 Mn1 O7 91.86(10) . . ?
O9 Mn1 O7 92.79(10) . . ?
O9 Mn1 O7 87.21(10) 3_666 . ?
O3 Mn1 O7 91.86(10) 3_666 3_666 ?
O3 Mn1 O7 88.13(10) . 3_666 ?
O9 Mn1 O7 87.21(10) . 3_666 ?
O9 Mn1 O7 92.79(10) 3_666 3_666 ?
O7 Mn1 O7 180.0 . 3_666 ?
O24 Mn2 O24 180.0 3_776 . ?
O24 Mn2 O21 92.60(11) 3_776 3_776 ?
O24 Mn2 O21 87.40(11) . 3_776 ?
O24 Mn2 O21 87.39(11) 3_776 . ?
O24 Mn2 O21 92.61(11) . . ?
O21 Mn2 O21 180.0 3_776 . ?
O24 Mn2 O19 88.01(11) 3_776 . ?
O24 Mn2 O19 91.99(11) . . ?
O21 Mn2 O19 87.00(10) 3_776 . ?
O21 Mn2 O19 93.00(10) . . ?
O24 Mn2 O19 91.99(11) 3_776 3_776 ?
O24 Mn2 O19 88.01(11) . 3_776 ?
O21 Mn2 O19 93.00(10) 3_776 3_776 ?
O21 Mn2 O19 87.00(10) . 3_776 ?
O19 Mn2 O19 180.0 . 3_776 ?
O6 Mo1 O4 105.56(13) . . ?
O6 Mo1 O5 102.24(12) . . ?
O4 Mo1 O5 98.59(12) . . ?
O6 Mo1 O8 99.36(12) . . ?
O4 Mo1 O8 101.74(12) . . ?
O5 Mo1 O8 145.00(11) . . ?
O6 Mo1 O7 92.17(12) . 3_666 ?
O4 Mo1 O7 161.23(11) . 3_666 ?
O5 Mo1 O7 71.12(10) . 3_666 ?
O8 Mo1 O7 80.90(10) . 3_666 ?
O6 Mo1 O3 162.13(11) . . ?
O4 Mo1 O3 91.47(11) . . ?
O5 Mo1 O3 80.03(10) . . ?
O8 Mo1 O3 71.30(10) . . ?
O7 Mo1 O3 71.61(9) 3_666 . ?
O10 Mo2 O14 105.68(14) . . ?
O10 Mo2 O8 101.58(12) . . ?
O14 Mo2 O8 99.35(12) . . ?
O10 Mo2 O11 99.02(12) . . ?
O14 Mo2 O11 102.13(12) . . ?
O8 Mo2 O11 144.81(11) . . ?
O10 Mo2 O9 161.60(12) . 3_666 ?
O14 Mo2 O9 91.95(11) . 3_666 ?
O8 Mo2 O9 80.19(10) . 3_666 ?
O11 Mo2 O9 71.58(10) . 3_666 ?
O10 Mo2 O3 92.97(12) . . ?
O14 Mo2 O3 160.56(11) . . ?
O8 Mo2 O3 70.95(10) . . ?
O11 Mo2 O3 79.82(10) . . ?
O9 Mo2 O3 70.12(9) 3_666 . ?
O12 Mo3 O13 106.11(14) . . ?
O12 Mo3 O5 101.89(13) . 3_666 ?
O13 Mo3 O5 98.42(12) . 3_666 ?
O12 Mo3 O11 99.96(13) . . ?
O13 Mo3 O11 101.43(12) . . ?
O5 Mo3 O11 144.94(11) 3_666 . ?
O12 Mo3 O7 93.39(12) . . ?
O13 Mo3 O7 159.57(12) . . ?
O5 Mo3 O7 71.05(10) 3_666 . ?
O11 Mo3 O7 80.63(10) . . ?
O12 Mo3 O9 163.07(12) . 3_666 ?
O13 Mo3 O9 89.90(12) . 3_666 ?
O5 Mo3 O9 80.63(10) 3_666 3_666 ?
O11 Mo3 O9 70.86(10) . 3_666 ?
O7 Mo3 O9 71.41(9) . 3_666 ?
O15 Mo4 O16 105.86(15) . . ?
O15 Mo4 O17 97.86(13) . . ?
O16 Mo4 O17 103.00(13) . . ?
O15 Mo4 O26 101.42(13) . . ?
O16 Mo4 O26 99.49(13) . . ?
O17 Mo4 O26 144.97(11) . . ?
O15 Mo4 O19 157.35(12) . . ?
O16 Mo4 O19 96.18(13) . . ?
O17 Mo4 O19 71.64(10) . . ?
O26 Mo4 O19 79.57(10) . . ?
O15 Mo4 O24 88.01(12) . 3_776 ?
O16 Mo4 O24 164.66(12) . 3_776 ?
O17 Mo4 O24 81.05(10) . 3_776 ?
O26 Mo4 O24 70.76(10) . 3_776 ?
O19 Mo4 O24 70.81(9) . 3_776 ?
O18 Mo5 O20 105.74(16) . . ?
O18 Mo5 O17 101.90(14) . . ?
O20 Mo5 O17 97.29(13) . . ?
O18 Mo5 O23 99.52(13) . . ?
O20 Mo5 O23 102.48(13) . . ?
O17 Mo5 O23 145.54(11) . . ?
O18 Mo5 O19 90.59(13) . . ?
O20 Mo5 O19 161.83(13) . . ?
O17 Mo5 O19 71.05(10) . . ?
O23 Mo5 O19 82.11(10) . . ?
O18 Mo5 O21 160.99(13) . 3_776 ?
O20 Mo5 O21 92.52(13) . 3_776 ?
O17 Mo5 O21 80.49(10) . 3_776 ?
O23 Mo5 O21 70.79(10) . 3_776 ?
O19 Mo5 O21 72.19(9) . 3_776 ?
O25 Mo6 O22 104.99(14) . . ?
O25 Mo6 O26 100.83(13) . . ?
O22 Mo6 O26 99.21(13) . . ?
O25 Mo6 O23 99.22(13) . 3_776 ?
O22 Mo6 O23 102.94(13) . 3_776 ?
O26 Mo6 O23 144.98(11) . 3_776 ?
O25 Mo6 O21 161.12(12) . . ?
O22 Mo6 O21 93.30(12) . . ?
O26 Mo6 O21 80.35(10) . . ?
O23 Mo6 O21 71.66(10) 3_776 . ?
O25 Mo6 O24 92.13(12) . 3_776 ?
O22 Mo6 O24 161.80(12) . 3_776 ?
O26 Mo6 O24 71.01(10) . 3_776 ?
O23 Mo6 O24 79.86(10) 3_776 3_776 ?
O21 Mo6 O24 70.28(9) . 3_776 ?

_refine_diff_density_max         1.625
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.125

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1058520'
_audit_update_record             
;
2015-04-08 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H44 Fe2 Mn Mo6 N14 O32'
_chemical_formula_weight         1951.15

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'
Fe Fe 0.3463 0.8444 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   24.221(5)
_cell_length_b                   16.600(3)
_cell_length_c                   16.512(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.76(2)
_cell_angle_gamma                90
_cell_volume                     6578(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    1673
_cell_measurement_theta_min      2.9380
_cell_measurement_theta_max      22.1630

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_F_000             3820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.811
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_T_min  0.59101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4051
_diffrn_reflns_number            13209
_diffrn_reflns_av_unetI/netI     0.1516
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.947
_diffrn_reflns_theta_max         24.667
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measured_fraction_theta_full 0.766
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_Laue_measured_fraction_full 0.766
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_point_group_measured_fraction_full 0.766
_reflns_number_total             4563
_reflns_number_gt                2398
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1393P)²+135.6314P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4563
_refine_ls_number_parameters     280
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0953
_refine_ls_wR_factor_ref         0.3045
_refine_ls_wR_factor_gt          0.2401
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.005

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7284(9) 0.0442(15) 0.2023(14) 0.078(6) Uiso 1 1 d . . . . .
H1 H 0.7342 -0.0051 0.2313 0.094 Uiso 1 1 calc R U . . .
C2 C 0.6780(11) 0.0708(16) 0.1736(15) 0.089(7) Uiso 1 1 d . . . . .
H2 H 0.6435 0.0449 0.1776 0.107 Uiso 1 1 calc R U . . .
C3 C 0.6857(8) 0.1431(13) 0.1368(12) 0.060(5) Uiso 1 1 d . . . . .
H3 H 0.6580 0.1783 0.1104 0.072 Uiso 1 1 calc R U . . .
C4 C 0.7733(8) 0.2187(12) 0.1237(12) 0.056(5) Uiso 1 1 d . . . . .
C5 C 0.7466(8) 0.2906(12) 0.0972(12) 0.060(5) Uiso 1 1 d . . . . .
H5 H 0.7073 0.2968 0.0914 0.072 Uiso 1 1 calc R U . . .
C6 C 0.7820(8) 0.3521(13) 0.0798(12) 0.064(6) Uiso 1 1 d . . . . .
C7 C 0.8383(9) 0.3405(14) 0.0853(13) 0.070(6) Uiso 1 1 d . . . . .
H7 H 0.8624 0.3819 0.0714 0.084 Uiso 1 1 calc R U . . .
C8 C 0.8591(8) 0.2639(13) 0.1128(12) 0.062(5) Uiso 1 1 d . . . . .
C9 C 0.9597(15) 0.292(2) 0.112(2) 0.137(12) Uiso 1 1 d . . . . .
H9 H 0.9597 0.3461 0.0943 0.165 Uiso 1 1 calc R U . . .
C10 C 1.0056(16) 0.239(2) 0.134(2) 0.145(13) Uiso 1 1 d . . . . .
H10 H 1.0430 0.2507 0.1272 0.174 Uiso 1 1 calc R U . . .
C11 C 0.9875(14) 0.168(2) 0.168(2) 0.133(11) Uiso 1 1 d . . . . .
H11 H 1.0108 0.1261 0.1910 0.160 Uiso 1 1 calc R U . . .
C12 C 0.7568(8) 0.4313(12) 0.0511(11) 0.051(5) Uiso 1 1 d . . . . .
C13 C 0.7752(7) 0.5805(11) 0.0449(10) 0.045(4) Uiso 1 1 d . . . . .
C14 C 0.7185(7) 0.6026(12) 0.0738(12) 0.056(5) Uiso 1 1 d . . . . .
H14A H 0.6896 0.5643 0.0494 0.067 Uiso 1 1 calc R U . . .
H14B H 0.7219 0.5969 0.1340 0.067 Uiso 1 1 calc R U . . .
C15 C 0.7749(8) 0.5823(11) -0.0472(10) 0.051(5) Uiso 1 1 d . . . . .
H15A H 0.8116 0.5639 -0.0601 0.061 Uiso 1 1 calc R U . . .
H15B H 0.7463 0.5444 -0.0730 0.061 Uiso 1 1 calc R U . . .
C16 C 0.8221(7) 0.6312(10) 0.0924(10) 0.040(4) Uiso 1 1 d . . . . .
H16A H 0.8228 0.6212 0.1517 0.048 Uiso 1 1 calc R U . . .
H16B H 0.8583 0.6132 0.0772 0.048 Uiso 1 1 calc R U . . .
C100 C 0.9037(10) -0.0147(16) 0.3329(15) 0.087(7) Uiso 1 1 d . . . . .
H100 H 0.8690 -0.0057 0.3521 0.105 Uiso 1 1 calc R U . . .
C101 C 0.9228(18) -0.131(3) 0.431(3) 0.206(19) Uiso 1 1 d D . . . .
H10A H 0.9564 -0.1634 0.4483 0.308 Uiso 1 1 calc R U . . .
H10B H 0.8934 -0.1666 0.4039 0.308 Uiso 1 1 calc R U . . .
H10C H 0.9101 -0.1063 0.4788 0.308 Uiso 1 1 calc R U . . .
C102 C 0.970(2) -0.096(4) 0.316(3) 0.31(4) Uiso 1 1 d D . . . .
H10D H 0.9956 -0.1376 0.3396 0.470 Uiso 0.5 1 calc R U P . .
H10E H 0.9905 -0.0496 0.2997 0.470 Uiso 0.5 1 calc R U P . .
H10F H 0.9460 -0.1177 0.2681 0.470 Uiso 0.5 1 calc R U P . .
H10G H 0.9592 -0.0656 0.2654 0.470 Uiso 0.5 1 calc R U P . .
H10H H 0.9642 -0.1536 0.3052 0.470 Uiso 0.5 1 calc R U P . .
H10I H 1.0087 -0.0856 0.3369 0.470 Uiso 0.5 1 calc R U P . .
N1 N 0.7707(7) 0.0913(10) 0.1879(10) 0.062(4) Uiso 1 1 d . . . . .
N2 N 0.7406(7) 0.1529(11) 0.1462(10) 0.069(5) Uiso 1 1 d . . . . .
N3 N 0.8274(6) 0.2063(10) 0.1288(9) 0.056(4) Uiso 1 1 d . . . . .
N4 N 0.9165(8) 0.2449(13) 0.1236(12) 0.084(6) Uiso 1 1 d . . . . .
N5 N 0.9328(8) 0.1702(12) 0.1612(11) 0.080(5) Uiso 1 1 d . . . . .
N6 N 0.7892(6) 0.4964(10) 0.0702(9) 0.057(4) Uiso 1 1 d . . . . .
H6 H 0.8216 0.4883 0.1002 0.068 Uiso 1 1 calc R U . . .
O1 O 0.6837(5) 0.2155(7) 0.4224(7) 0.050(3) Uani 1 1 d . . . . .
O2 O 0.7988(4) 0.1831(6) 0.4483(7) 0.042(3) Uani 1 1 d . . . . .
O3 O 0.7497(5) 0.2423(8) 0.2980(7) 0.053(3) Uani 1 1 d . . . . .
O4 O 0.7633(5) 0.3367(7) 0.4178(7) 0.051(3) Uani 1 1 d . . . . .
O5 O 0.8727(5) 0.2880(7) 0.4423(7) 0.052(3) Uani 1 1 d . . . . .
O6 O 0.6461(5) 0.3567(7) 0.3964(7) 0.054(3) Uani 1 1 d . . . . .
O7 O 0.6341(6) 0.2573(8) 0.2569(8) 0.069(4) Uani 1 1 d . . . . .
O8 O 0.6975(5) 0.3935(8) 0.2584(8) 0.068(4) Uani 1 1 d . . . . .
O9 O 0.8368(5) 0.3535(8) 0.2891(8) 0.062(4) Uani 1 1 d . . . . .
O11 O 0.5831(6) 0.3678(8) 0.5226(9) 0.071(4) Uani 1 1 d . . . . .
O12 O 0.5615(5) 0.2446(8) 0.4108(9) 0.071(4) Uani 1 1 d . . . . .
O13 O 0.8568(5) 0.1910(8) 0.3017(8) 0.058(3) Uani 1 1 d . . . . .
O14 O 0.7098(5) 0.4336(8) 0.0162(9) 0.074(4) Uani 1 1 d . . . . .
O100 O 0.9107(8) 0.0284(12) 0.2726(12) 0.111(6) Uiso 1 1 d . . . . .
O101 O 0.8693(6) 0.0195(10) 0.1072(9) 0.083(4) Uiso 1 1 d . . . . .
O200 O 0.6027(13) 0.982(2) 0.325(2) 0.093(10) Uiso 0.5 1 d . . P . .
O201 O 0.5533(17) 1.123(3) 0.249(3) 0.135(14) Uiso 0.5 1 d . . P . .
Fe1 Fe 0.86291(15) 0.1046(2) 0.2018(2) 0.0834(11) Uani 1 1 d . . . . .
Mo1 Mo 0.68618(7) 0.30872(10) 0.31434(10) 0.0538(6) Uani 1 1 d . . . . .
Mo2 Mo 0.82398(7) 0.27005(10) 0.34369(10) 0.0513(6) Uani 1 1 d . . . . .
Mo3 Mo 0.61323(7) 0.29075(10) 0.47247(10) 0.0523(6) Uani 1 1 d . . . . .
Mn Mn 0.7500 0.2500 0.5000 0.0382(9) Uani 1 2 d S . P . .
N100 N 0.9352(12) -0.0710(19) 0.3758(18) 0.136(9) Uiso 1 1 d D . . . .


_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
C1 N1 1.33(3) . ?
C1 C2 1.33(3) . ?
C2 C3 1.37(3) . ?
C3 N2 1.33(2) . ?
C4 N3 1.32(2) . ?
C4 C5 1.40(3) . ?
C4 N2 1.43(2) . ?
C5 C6 1.39(3) . ?
C6 C7 1.37(3) . ?
C6 C12 1.50(3) . ?
C7 C8 1.42(3) . ?
C8 N3 1.27(2) . ?
C8 N4 1.41(3) . ?
C9 N4 1.34(4) . ?
C9 C10 1.42(4) . ?
C10 C11 1.39(4) . ?
C11 N5 1.32(3) . ?
C12 O14 1.21(2) . ?
C12 N6 1.35(2) . ?
C13 N6 1.48(2) . ?
C13 C15 1.52(2) . ?
C13 C16 1.54(2) . ?
C13 C14 1.56(2) . ?
C14 O2 1.43(2) 4_655 ?
C15 O4 1.47(2) 6_565 ?
C16 O1 1.42(2) 4_655 ?
C100 O100 1.26(3) . ?
C100 N100 1.35(3) . ?
C101 N100 1.414(19) . ?
C102 N100 1.44(2) . ?
N1 N2 1.39(2) . ?
N1 Fe1 2.225(16) . ?
N3 Fe1 2.182(16) . ?
N4 N5 1.42(3) . ?
N5 Fe1 2.19(2) . ?
O1 C16 1.42(2) 4_645 ?
O1 Mn 1.998(11) . ?
O1 Mo3 2.353(12) . ?
O1 Mo1 2.370(12) . ?
O2 C14 1.43(2) 4_645 ?
O2 Mn 1.906(11) . ?
O2 Mo3 2.384(10) 7_656 ?
O2 Mo2 2.392(12) . ?
O3 Mo2 1.911(11) . ?
O3 Mo1 1.941(12) . ?
O4 C15 1.47(2) 6_566 ?
O4 Mn 2.034(12) . ?
O4 Mo2 2.317(12) . ?
O4 Mo1 2.401(11) . ?
O5 Mo2 1.901(11) . ?
O5 Mo3 1.917(12) 7_656 ?
O6 Mo3 1.919(13) . ?
O6 Mo1 1.941(12) . ?
O7 Mo1 1.703(13) . ?
O8 Mo1 1.724(14) . ?
O9 Mo2 1.704(13) . ?
O11 Mo3 1.738(14) . ?
O12 Mo3 1.688(12) . ?
O13 Mo2 1.727(13) . ?
O13 Fe1 2.206(13) . ?
O100 Fe1 1.985(19) . ?
O101 Fe1 2.128(16) . ?
Mo3 O5 1.917(12) 7_656 ?
Mo3 O2 2.384(10) 7_656 ?
Mn O2 1.906(11) 7_656 ?
Mn O1 1.998(11) 7_656 ?
Mn O4 2.034(12) 7_656 ?

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
N1 C1 C2 116(2) . . ?
C1 C2 C3 106(2) . . ?
N2 C3 C2 104.5(19) . . ?
N3 C4 C5 124.5(18) . . ?
N3 C4 N2 116.5(17) . . ?
C5 C4 N2 119.0(17) . . ?
C6 C5 C4 114.9(19) . . ?
C7 C6 C5 121(2) . . ?
C7 C6 C12 120.3(19) . . ?
C5 C6 C12 118.3(18) . . ?
C6 C7 C8 117(2) . . ?
N3 C8 N4 114.5(19) . . ?
N3 C8 C7 122.8(19) . . ?
N4 C8 C7 123(2) . . ?
N4 C9 C10 102(3) . . ?
C11 C10 C9 110(4) . . ?
N5 C11 C10 108(3) . . ?
O14 C12 N6 124.6(18) . . ?
O14 C12 C6 119.9(18) . . ?
N6 C12 C6 115.5(16) . . ?
N6 C13 C15 105.7(14) . . ?
N6 C13 C16 104.3(13) . . ?
C15 C13 C16 113.7(14) . . ?
N6 C13 C14 108.3(14) . . ?
C15 C13 C14 114.6(14) . . ?
C16 C13 C14 109.6(14) . . ?
O2 C14 C13 112.4(15) 4_655 . ?
O4 C15 C13 112.7(14) 6_565 . ?
O1 C16 C13 113.6(13) 4_655 . ?
O100 C100 N100 133(3) . . ?
C1 N1 N2 98.9(16) . . ?
C1 N1 Fe1 145.4(16) . . ?
N2 N1 Fe1 115.6(12) . . ?
C3 N2 N1 114.8(17) . . ?
C3 N2 C4 130.2(18) . . ?
N1 N2 C4 114.9(16) . . ?
C8 N3 C4 119.3(18) . . ?
C8 N3 Fe1 119.5(13) . . ?
C4 N3 Fe1 118.0(13) . . ?
C9 N4 C8 129(3) . . ?
C9 N4 N5 113(2) . . ?
C8 N4 N5 117.4(19) . . ?
C11 N5 N4 106(2) . . ?
C11 N5 Fe1 141(2) . . ?
N4 N5 Fe1 112.8(14) . . ?
C12 N6 C13 125.8(15) . . ?
C16 O1 Mn 116.4(9) 4_645 . ?
C16 O1 Mo3 121.5(10) 4_645 . ?
Mn O1 Mo3 100.4(5) . . ?
C16 O1 Mo1 121.6(9) 4_645 . ?
Mn O1 Mo1 101.3(5) . . ?
Mo3 O1 Mo1 90.6(4) . . ?
C14 O2 Mn 118.6(10) 4_645 . ?
C14 O2 Mo3 121.3(10) 4_645 7_656 ?
Mn O2 Mo3 102.1(4) . 7_656 ?
C14 O2 Mo2 118.2(10) 4_645 . ?
Mn O2 Mo2 101.9(5) . . ?
Mo3 O2 Mo2 89.5(4) 7_656 . ?
Mo2 O3 Mo1 122.0(7) . . ?
C15 O4 Mn 115.0(9) 6_566 . ?
C15 O4 Mo2 122.8(10) 6_566 . ?
Mn O4 Mo2 100.6(5) . . ?
C15 O4 Mo1 123.0(10) 6_566 . ?
Mn O4 Mo1 99.2(5) . . ?
Mo2 O4 Mo1 91.1(4) . . ?
Mo2 O5 Mo3 123.4(6) . 7_656 ?
Mo3 O6 Mo1 120.9(6) . . ?
Mo2 O13 Fe1 151.0(7) . . ?
C100 O100 Fe1 134.4(18) . . ?
O100 Fe1 O101 85.1(7) . . ?
O100 Fe1 N3 166.7(7) . . ?
O101 Fe1 N3 99.8(6) . . ?
O100 Fe1 N5 94.8(8) . . ?
O101 Fe1 N5 88.2(7) . . ?
N3 Fe1 N5 73.1(7) . . ?
O100 Fe1 O13 93.8(7) . . ?
O101 Fe1 O13 178.9(6) . . ?
N3 Fe1 O13 81.3(5) . . ?
N5 Fe1 O13 92.2(6) . . ?
O100 Fe1 N1 119.6(7) . . ?
O101 Fe1 N1 91.7(6) . . ?
N3 Fe1 N1 72.9(6) . . ?
N5 Fe1 N1 145.5(7) . . ?
O13 Fe1 N1 88.5(5) . . ?
O7 Mo1 O8 105.7(6) . . ?
O7 Mo1 O3 100.3(6) . . ?
O8 Mo1 O3 101.7(6) . . ?
O7 Mo1 O6 101.1(6) . . ?
O8 Mo1 O6 99.7(6) . . ?
O3 Mo1 O6 144.2(5) . . ?
O7 Mo1 O1 90.0(5) . . ?
O8 Mo1 O1 163.4(5) . . ?
O3 Mo1 O1 80.5(5) . . ?
O6 Mo1 O1 71.1(4) . . ?
O7 Mo1 O4 160.2(5) . . ?
O8 Mo1 O4 93.4(5) . . ?
O3 Mo1 O4 69.7(4) . . ?
O6 Mo1 O4 80.7(4) . . ?
O1 Mo1 O4 71.8(4) . . ?
O9 Mo2 O13 106.2(6) . . ?
O9 Mo2 O5 100.9(5) . . ?
O13 Mo2 O5 101.3(5) . . ?
O9 Mo2 O3 102.5(5) . . ?
O13 Mo2 O3 96.8(6) . . ?
O5 Mo2 O3 144.9(5) . . ?
O9 Mo2 O4 93.7(6) . . ?
O13 Mo2 O4 159.1(5) . . ?
O5 Mo2 O4 80.6(4) . . ?
O3 Mo2 O4 72.1(5) . . ?
O9 Mo2 O2 162.7(5) . . ?
O13 Mo2 O2 90.4(5) . . ?
O5 Mo2 O2 70.4(4) . . ?
O3 Mo2 O2 79.7(4) . . ?
O4 Mo2 O2 70.4(4) . . ?
O12 Mo3 O11 107.2(7) . . ?
O12 Mo3 O5 100.2(6) . 7_656 ?
O11 Mo3 O5 101.3(6) . 7_656 ?
O12 Mo3 O6 101.7(6) . . ?
O11 Mo3 O6 97.5(6) . . ?
O5 Mo3 O6 145.2(5) 7_656 . ?
O12 Mo3 O1 93.5(6) . . ?
O11 Mo3 O1 158.4(5) . . ?
O5 Mo3 O1 80.2(4) 7_656 . ?
O6 Mo3 O1 71.8(4) . . ?
O12 Mo3 O2 161.7(6) . 7_656 ?
O11 Mo3 O2 90.4(5) . 7_656 ?
O5 Mo3 O2 70.4(4) 7_656 7_656 ?
O6 Mo3 O2 80.6(4) . 7_656 ?
O1 Mo3 O2 69.7(4) . 7_656 ?
O2 Mn O2 180.0(5) . 7_656 ?
O2 Mn O1 92.2(5) . . ?
O2 Mn O1 87.8(5) 7_656 . ?
O2 Mn O1 87.7(5) . 7_656 ?
O2 Mn O1 92.3(5) 7_656 7_656 ?
O1 Mn O1 180.0(5) . 7_656 ?
O2 Mn O4 92.9(5) . 7_656 ?
O2 Mn O4 87.1(5) 7_656 7_656 ?
O1 Mn O4 92.2(5) . 7_656 ?
O1 Mn O4 87.8(5) 7_656 7_656 ?
O2 Mn O4 87.1(5) . . ?
O2 Mn O4 92.9(5) 7_656 . ?
O1 Mn O4 87.8(5) . . ?
O1 Mn O4 92.2(5) 7_656 . ?
O4 Mn O4 180.0 7_656 . ?
C100 N100 C101 133(3) . . ?
C100 N100 C102 100(4) . . ?
C101 N100 C102 115(4) . . ?

_refine_diff_density_max         1.231
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.189

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethylformamide'
_exptl_crystal_preparation       'Magnetic properties'
