# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_MnN3O2-Mn(CN)6
_database_code_depnum_ccdc_archive 'CCDC 1040571'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            MnN3O2-Mn(CN)6
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C36 H52 N12 O13 Cl Mn3'
_chemical_formula_sum            'C36 H52 Cl Mn3 N12 O13'
_chemical_formula_weight         1061.17

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'
Cl Cl 0.1484 0.1585 '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'

_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                   39.847(3)
_cell_length_b                   13.2542(11)
_cell_length_c                   18.3527(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.5730(10)
_cell_angle_gamma                90.00
_cell_volume                     9460.3(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            'red brown'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4384
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8032
_exptl_absorpt_correction_T_max  0.9386
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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 ApexDuo'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31458
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         27.57
_reflns_number_total             10925
_reflns_number_gt                8254
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0738P)²+0.0000P] where P=(Fo²+2Fc²)/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         10925
_refine_ls_number_parameters     592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Mn1 Mn 0.0000 0.73621(3) 0.2500 0.03020(11) Uani 1 2 d S . .
Mn2 Mn 0.058500(9) 0.73728(3) 0.535650(18) 0.03848(11) Uani 1 1 d . . .
Mn3 Mn 0.2500 0.7500 0.5000 0.02782(11) Uani 1 2 d S . .
Mn4 Mn 0.203960(8) 0.64866(2) 0.212790(16) 0.03246(10) Uani 1 1 d . . .
Cl1 Cl 0.121660(19) 0.25753(6) 0.44477(4) 0.05871(19) Uani 1 1 d . . .
O1 O 0.08208(4) 0.58580(15) 0.51403(9) 0.0550(5) Uani 1 1 d . . .
O2 O 0.10459(5) 0.76959(16) 0.48645(10) 0.0549(5) Uani 1 1 d . . .
O3 O 0.09687(5) 0.74850(17) 0.64709(10) 0.0656(6) Uani 1 1 d . . .
H3C H 0.0992 0.8053 0.6691 0.079 Uiso 1 1 d R . .
H3D H 0.0921 0.7049 0.6773 0.079 Uiso 1 1 d R . .
O4 O 0.20291(4) 0.49130(13) 0.26222(9) 0.0479(4) Uani 1 1 d . . .
O5 O 0.15274(5) 0.63167(14) 0.24754(10) 0.0522(4) Uani 1 1 d . . .
O6 O 0.17352(4) 0.58086(13) 0.10387(8) 0.0464(4) Uani 1 1 d . . .
H6C H 0.1828 0.5394 0.0793 0.056 Uiso 1 1 d R . .
H6D H 0.1632 0.6228 0.0691 0.056 Uiso 1 1 d R . .
O7 O 0.15305(8) 0.2543(3) 0.4941(2) 0.1315(13) Uani 1 1 d . . .
O8 O 0.11631(12) 0.1785(4) 0.3990(3) 0.188(2) Uani 1 1 d . . .
O9 O 0.09741(15) 0.2568(6) 0.4845(4) 0.267(4) Uani 1 1 d . . .
O10 O 0.11923(18) 0.3425(4) 0.4065(3) 0.256(3) Uani 1 1 d . . .
O11 O 0.10348(8) 0.0670(2) 0.23987(17) 0.1225(11) Uani 1 1 d . . .
H11E H 0.0900 0.0179 0.2423 0.147 Uiso 1 1 d R . .
H11F H 0.1073 0.0978 0.2815 0.147 Uiso 1 1 d R . .
O12 O 0.08244(6) 0.62885(16) 0.75761(10) 0.0717(6) Uani 1 1 d . . .
H12F H 0.0936 0.6393 0.8020 0.086 Uiso 1 1 d R . .
H12G H 0.0748 0.5688 0.7550 0.086 Uiso 1 1 d R . .
O13 O 0.17332(13) 0.7913(4) 0.6550(3) 0.214(2) Uani 1 1 d . . .
H13C H 0.1521 0.7803 0.6527 0.257 Uiso 1 1 d R . .
H13D H 0.1756 0.8143 0.6132 0.257 Uiso 1 1 d R . .
N1 N 0.02354(5) 0.72881(16) 0.42441(10) 0.0441(5) Uani 1 1 d . . .
N2 N 0.05780(6) 0.57354(18) 0.25364(12) 0.0538(5) Uani 1 1 d . . .
N3 N 0.05720(6) 0.90134(18) 0.25280(12) 0.0534(6) Uani 1 1 d . . .
N4 N 0.03126(5) 0.61600(16) 0.58541(10) 0.0404(4) Uani 1 1 d . . .
N5 N 0.02088(5) 0.81034(16) 0.59050(10) 0.0400(4) Uani 1 1 d . . .
N6 N 0.06237(5) 0.90562(17) 0.52518(11) 0.0477(5) Uani 1 1 d . . .
N7 N 0.22872(5) 0.70080(16) 0.32771(10) 0.0444(5) Uani 1 1 d . . .
N8 N 0.18406(6) 0.8839(2) 0.48497(17) 0.0777(8) Uani 1 1 d . . .
N9 N 0.29392(6) 0.93780(17) 0.47200(12) 0.0529(5) Uani 1 1 d . . .
N10 N 0.17359(5) 0.79125(16) 0.18304(11) 0.0441(5) Uani 1 1 d . . .
N11 N 0.23034(5) 0.74486(14) 0.14416(10) 0.0360(4) Uani 1 1 d . . .
N12 N 0.24876(5) 0.56481(15) 0.18762(10) 0.0391(4) Uani 1 1 d . . .
C1 C 0.01336(6) 0.73286(17) 0.36109(12) 0.0353(5) Uani 1 1 d . . .
C2 C 0.03666(6) 0.63237(18) 0.25126(12) 0.0383(5) Uani 1 1 d . . .
C3 C 0.03620(6) 0.84182(18) 0.25082(12) 0.0385(5) Uani 1 1 d . . .
C4 C -0.01890(8) 0.5680(2) 0.63621(17) 0.0626(8) Uani 1 1 d . . .
H4A H -0.0117 0.5001 0.6295 0.094 Uiso 1 1 calc R . .
H4B H -0.0416 0.5784 0.6065 0.094 Uiso 1 1 calc R . .
H4C H -0.0190 0.5790 0.6879 0.094 Uiso 1 1 calc R . .
C5 C 0.00543(6) 0.6403(2) 0.61233(12) 0.0427(5) Uani 1 1 d . . .
C6 C 0.04137(7) 0.5130(2) 0.57483(14) 0.0517(6) Uani 1 1 d . . .
H6A H 0.0268 0.4853 0.5299 0.062 Uiso 1 1 calc R . .
H6B H 0.0385 0.4720 0.6168 0.062 Uiso 1 1 calc R . .
C7 C 0.07819(7) 0.5103(2) 0.56827(15) 0.0577(7) Uani 1 1 d . . .
H7A H 0.0933 0.5250 0.6161 0.069 Uiso 1 1 calc R . .
H7B H 0.0839 0.4441 0.5520 0.069 Uiso 1 1 calc R . .
C8 C 0.11631(7) 0.5958(3) 0.50235(18) 0.0688(9) Uani 1 1 d . . .
H8A H 0.1232 0.5348 0.4802 0.083 Uiso 1 1 calc R . .
H8B H 0.1324 0.6080 0.5493 0.083 Uiso 1 1 calc R . .
C9 C 0.11561(8) 0.6834(3) 0.45084(16) 0.0669(8) Uani 1 1 d . . .
H9A H 0.1383 0.6950 0.4414 0.080 Uiso 1 1 calc R . .
H9B H 0.0998 0.6704 0.4036 0.080 Uiso 1 1 calc R . .
C10 C 0.09900(7) 0.8578(2) 0.44123(14) 0.0574(7) Uani 1 1 d . . .
H10A H 0.0806 0.8466 0.3978 0.069 Uiso 1 1 calc R . .
H10B H 0.1197 0.8754 0.4244 0.069 Uiso 1 1 calc R . .
C11 C 0.08948(7) 0.9410(3) 0.48845(15) 0.0623(8) Uani 1 1 d . . .
H11A H 0.1095 0.9612 0.5258 0.075 Uiso 1 1 calc R . .
H11B H 0.0814 0.9991 0.4575 0.075 Uiso 1 1 calc R . .
C12 C 0.04829(8) 1.0761(2) 0.56288(16) 0.0649(8) Uani 1 1 d . . .
H12A H 0.0635 1.0938 0.6093 0.097 Uiso 1 1 calc R . .
H12B H 0.0261 1.1058 0.5606 0.097 Uiso 1 1 calc R . .
H12C H 0.0576 1.1006 0.5221 0.097 Uiso 1 1 calc R . .
C13 C 0.04478(7) 0.9642(2) 0.55761(13) 0.0486(6) Uani 1 1 d . . .
C14 C 0.01969(6) 0.9106(2) 0.59415(12) 0.0450(6) Uani 1 1 d . . .
C15 C -0.00375(7) 0.9568(2) 0.62989(14) 0.0557(7) Uani 1 1 d . . .
H15 H -0.0048 1.0268 0.6328 0.067 Uiso 1 1 calc R . .
C16 C -0.02509(7) 0.8982(2) 0.66039(15) 0.0602(8) Uani 1 1 d . . .
H16 H -0.0406 0.9283 0.6848 0.072 Uiso 1 1 calc R . .
C17 C -0.02392(7) 0.7951(2) 0.65546(14) 0.0547(7) Uani 1 1 d . . .
H17 H -0.0389 0.7550 0.6754 0.066 Uiso 1 1 calc R . .
C18 C -0.00005(6) 0.75184(19) 0.62025(12) 0.0418(6) Uani 1 1 d . . .
C19 C 0.23697(6) 0.71902(17) 0.38996(11) 0.0344(5) Uani 1 1 d . . .
C20 C 0.20781(6) 0.83522(19) 0.48995(14) 0.0444(6) Uani 1 1 d . . .
C21 C 0.27775(6) 0.86979(17) 0.48172(11) 0.0359(5) Uani 1 1 d . . .
C22 C 0.16392(10) 0.9484(3) 0.1117(2) 0.0862(11) Uani 1 1 d . . .
H22A H 0.1574 0.9449 0.0582 0.129 Uiso 1 1 calc R . .
H22B H 0.1782 1.0065 0.1261 0.129 Uiso 1 1 calc R . .
H22C H 0.1437 0.9536 0.1319 0.129 Uiso 1 1 calc R . .
C23 C 0.18331(7) 0.85553(19) 0.14094(13) 0.0474(6) Uani 1 1 d . . .
C24 C 0.14042(7) 0.7978(2) 0.20513(16) 0.0609(8) Uani 1 1 d . . .
H24A H 0.1220 0.7805 0.1632 0.073 Uiso 1 1 calc R . .
H24B H 0.1367 0.8662 0.2205 0.073 Uiso 1 1 calc R . .
C25 C 0.14052(8) 0.7262(2) 0.26862(17) 0.0623(8) Uani 1 1 d . . .
H25A H 0.1555 0.7510 0.3140 0.075 Uiso 1 1 calc R . .
H25B H 0.1175 0.7189 0.2774 0.075 Uiso 1 1 calc R . .
C26 C 0.15429(7) 0.5522(2) 0.30125(16) 0.0622(8) Uani 1 1 d . . .
H26A H 0.1315 0.5368 0.3087 0.075 Uiso 1 1 calc R . .
H26B H 0.1687 0.5719 0.3488 0.075 Uiso 1 1 calc R . .
C27 C 0.16922(7) 0.4627(2) 0.27021(16) 0.0605(7) Uani 1 1 d . . .
H27A H 0.1706 0.4056 0.3038 0.073 Uiso 1 1 calc R . .
H27B H 0.1550 0.4440 0.2222 0.073 Uiso 1 1 calc R . .
C28 C 0.21924(8) 0.41965(19) 0.22252(15) 0.0538(7) Uani 1 1 d . . .
H28A H 0.2053 0.4087 0.1728 0.065 Uiso 1 1 calc R . .
H28B H 0.2221 0.3556 0.2487 0.065 Uiso 1 1 calc R . .
C29 C 0.25379(7) 0.4626(2) 0.21794(15) 0.0550(7) Uani 1 1 d . . .
H29A H 0.2688 0.4642 0.2672 0.066 Uiso 1 1 calc R . .
H29B H 0.2644 0.4208 0.1859 0.066 Uiso 1 1 calc R . .
C30 C 0.30345(8) 0.5654(3) 0.1473(2) 0.0842(11) Uani 1 1 d . . .
H30A H 0.3127 0.5228 0.1891 0.126 Uiso 1 1 calc R . .
H30B H 0.3194 0.6188 0.1443 0.126 Uiso 1 1 calc R . .
H30C H 0.2996 0.5263 0.1022 0.126 Uiso 1 1 calc R . .
C31 C 0.27031(6) 0.6094(2) 0.15683(13) 0.0436(6) Uani 1 1 d . . .
C32 C 0.25999(6) 0.71299(19) 0.12883(12) 0.0400(5) Uani 1 1 d . . .
C33 C 0.27796(8) 0.7746(2) 0.08928(15) 0.0563(7) Uani 1 1 d . . .
H33 H 0.2987 0.7535 0.0791 0.068 Uiso 1 1 calc R . .
C34 C 0.26428(9) 0.8680(2) 0.06544(15) 0.0656(8) Uani 1 1 d . . .
H34 H 0.2762 0.9109 0.0398 0.079 Uiso 1 1 calc R . .
C35 C 0.23352(8) 0.8976(2) 0.07928(14) 0.0578(7) Uani 1 1 d . . .
H35 H 0.2239 0.9593 0.0618 0.069 Uiso 1 1 calc R . .
C36 C 0.21676(7) 0.83399(17) 0.11986(12) 0.0418(5) 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
Mn1 C1 1.992(2) . ?
Mn1 C1 1.992(2) 2 ?
Mn1 C2 2.003(2) 2 ?
Mn1 C2 2.003(2) . ?
Mn1 C3 2.008(2) . ?
Mn1 C3 2.008(2) 2 ?
Mn2 N5 2.2034(19) . ?
Mn2 N1 2.2097(19) . ?
Mn2 N4 2.242(2) . ?
Mn2 N6 2.248(2) . ?
Mn2 O2 2.2569(18) . ?
Mn2 O3 2.2762(18) . ?
Mn2 O1 2.2877(19) . ?
Mn3 C20 2.000(3) . ?
Mn3 C20 2.000(3) 7_566 ?
Mn3 C21 2.004(2) . ?
Mn3 C21 2.004(2) 7_566 ?
Mn3 C19 2.015(2) 7_566 ?
Mn3 C19 2.015(2) . ?
Mn4 N11 2.2121(19) . ?
Mn4 N7 2.2346(18) . ?
Mn4 N12 2.2348(19) . ?
Mn4 N10 2.246(2) . ?
Mn4 O5 2.2781(17) . ?
Mn4 O4 2.2784(17) . ?
Mn4 O6 2.2845(15) . ?
Cl1 O10 1.319(4) . ?
Cl1 O8 1.331(4) . ?
Cl1 O9 1.331(5) . ?
Cl1 O7 1.376(3) . ?
O1 C8 1.432(3) . ?
O1 C7 1.444(3) . ?
O2 C10 1.423(3) . ?
O2 C9 1.432(4) . ?
O3 H3C 0.8499 . ?
O3 H3D 0.8499 . ?
O4 C27 1.433(3) . ?
O4 C28 1.436(3) . ?
O5 C25 1.427(3) . ?
O5 C26 1.435(3) . ?
O6 H6C 0.8462 . ?
O6 H6D 0.8776 . ?
O11 H11E 0.8500 . ?
O11 H11F 0.8499 . ?
O12 H12F 0.8501 . ?
O12 H12G 0.8500 . ?
O13 H13C 0.8500 . ?
O13 H13D 0.8498 . ?
N1 C1 1.146(3) . ?
N2 C2 1.142(3) . ?
N3 C3 1.145(3) . ?
N4 C5 1.276(3) . ?
N4 C6 1.449(3) . ?
N5 C14 1.332(3) . ?
N5 C18 1.339(3) . ?
N6 C13 1.277(3) . ?
N6 C11 1.469(3) . ?
N7 C19 1.144(3) . ?
N8 C20 1.133(3) . ?
N9 C21 1.144(3) . ?
N10 C23 1.266(3) . ?
N10 C24 1.467(3) . ?
N11 C36 1.335(3) . ?
N11 C32 1.341(3) . ?
N12 C31 1.272(3) . ?
N12 C29 1.461(3) . ?
C4 C5 1.496(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C18 1.506(3) . ?
C6 C7 1.498(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.494(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.501(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.490(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.499(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.360(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9300 . ?
C22 C23 1.490(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C36 1.494(4) . ?
C24 C25 1.503(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.494(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.509(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.488(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.492(4) . ?
C32 C33 1.390(4) . ?
C33 C34 1.385(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.362(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.389(4) . ?
C35 H35 0.9300 . ?

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
C1 Mn1 C1 177.45(13) . 2 ?
C1 Mn1 C2 91.62(9) . 2 ?
C1 Mn1 C2 86.63(9) 2 2 ?
C1 Mn1 C2 86.63(9) . . ?
C1 Mn1 C2 91.62(9) 2 . ?
C2 Mn1 C2 93.22(14) 2 . ?
C1 Mn1 C3 88.65(9) . . ?
C1 Mn1 C3 93.14(9) 2 . ?
C2 Mn1 C3 179.16(9) 2 . ?
C2 Mn1 C3 87.59(10) . . ?
C1 Mn1 C3 93.14(9) . 2 ?
C1 Mn1 C3 88.65(9) 2 2 ?
C2 Mn1 C3 87.59(10) 2 2 ?
C2 Mn1 C3 179.16(10) . 2 ?
C3 Mn1 C3 91.59(14) . 2 ?
N5 Mn2 N1 95.14(7) . . ?
N5 Mn2 N4 72.01(7) . . ?
N1 Mn2 N4 94.37(7) . . ?
N5 Mn2 N6 70.67(8) . . ?
N1 Mn2 N6 90.72(8) . . ?
N4 Mn2 N6 142.63(8) . . ?
N5 Mn2 O2 142.48(8) . . ?
N1 Mn2 O2 92.54(7) . . ?
N4 Mn2 O2 143.82(8) . . ?
N6 Mn2 O2 72.57(8) . . ?
N5 Mn2 O3 87.22(7) . . ?
N1 Mn2 O3 176.85(7) . . ?
N4 Mn2 O3 88.33(7) . . ?
N6 Mn2 O3 88.10(8) . . ?
O2 Mn2 O3 84.33(7) . . ?
N5 Mn2 O1 144.18(7) . . ?
N1 Mn2 O1 89.73(7) . . ?
N4 Mn2 O1 72.24(7) . . ?
N6 Mn2 O1 144.88(7) . . ?
O2 Mn2 O1 72.33(7) . . ?
O3 Mn2 O1 89.56(7) . . ?
C20 Mn3 C20 180.000(1) . 7_566 ?
C20 Mn3 C21 91.17(10) . . ?
C20 Mn3 C21 88.83(10) 7_566 . ?
C20 Mn3 C21 88.83(10) . 7_566 ?
C20 Mn3 C21 91.17(10) 7_566 7_566 ?
C21 Mn3 C21 180.00(11) . 7_566 ?
C20 Mn3 C19 90.31(9) . 7_566 ?
C20 Mn3 C19 89.69(9) 7_566 7_566 ?
C21 Mn3 C19 88.58(8) . 7_566 ?
C21 Mn3 C19 91.42(8) 7_566 7_566 ?
C20 Mn3 C19 89.69(9) . . ?
C20 Mn3 C19 90.31(9) 7_566 . ?
C21 Mn3 C19 91.42(8) . . ?
C21 Mn3 C19 88.58(8) 7_566 . ?
C19 Mn3 C19 180.0 7_566 . ?
N11 Mn4 N7 101.08(7) . . ?
N11 Mn4 N12 70.67(7) . . ?
N7 Mn4 N12 98.07(7) . . ?
N11 Mn4 N10 70.99(7) . . ?
N7 Mn4 N10 94.19(7) . . ?
N12 Mn4 N10 141.30(8) . . ?
N11 Mn4 O5 141.45(7) . . ?
N7 Mn4 O5 90.27(7) . . ?
N12 Mn4 O5 144.42(7) . . ?
N10 Mn4 O5 71.53(8) . . ?
N11 Mn4 O4 143.76(7) . . ?
N7 Mn4 O4 87.13(7) . . ?
N12 Mn4 O4 73.25(7) . . ?
N10 Mn4 O4 144.22(7) . . ?
O5 Mn4 O4 72.71(7) . . ?
N11 Mn4 O6 87.48(6) . . ?
N7 Mn4 O6 171.40(7) . . ?
N12 Mn4 O6 85.37(6) . . ?
N10 Mn4 O6 87.88(6) . . ?
O5 Mn4 O6 82.46(6) . . ?
O4 Mn4 O6 86.33(6) . . ?
O10 Cl1 O8 110.7(4) . . ?
O10 Cl1 O9 108.7(5) . . ?
O8 Cl1 O9 107.7(4) . . ?
O10 Cl1 O7 109.2(3) . . ?
O8 Cl1 O7 112.8(3) . . ?
O9 Cl1 O7 107.7(4) . . ?
C8 O1 C7 114.6(2) . . ?
C8 O1 Mn2 112.68(19) . . ?
C7 O1 Mn2 112.28(14) . . ?
C10 O2 C9 114.5(2) . . ?
C10 O2 Mn2 110.58(15) . . ?
C9 O2 Mn2 112.86(17) . . ?
Mn2 O3 H3C 117.9 . . ?
Mn2 O3 H3D 109.9 . . ?
H3C O3 H3D 108.1 . . ?
C27 O4 C28 114.5(2) . . ?
C27 O4 Mn4 112.44(16) . . ?
C28 O4 Mn4 110.71(13) . . ?
C25 O5 C26 115.1(2) . . ?
C25 O5 Mn4 111.62(16) . . ?
C26 O5 Mn4 110.96(15) . . ?
Mn4 O6 H6C 120.7 . . ?
Mn4 O6 H6D 117.5 . . ?
H6C O6 H6D 102.3 . . ?
H11E O11 H11F 108.3 . . ?
H12F O12 H12G 108.3 . . ?
H13C O13 H13D 108.4 . . ?
C1 N1 Mn2 161.4(2) . . ?
C5 N4 C6 124.1(2) . . ?
C5 N4 Mn2 118.63(18) . . ?
C6 N4 Mn2 116.60(15) . . ?
C14 N5 C18 121.7(2) . . ?
C14 N5 Mn2 119.78(16) . . ?
C18 N5 Mn2 118.54(17) . . ?
C13 N6 C11 123.6(2) . . ?
C13 N6 Mn2 120.60(17) . . ?
C11 N6 Mn2 115.26(19) . . ?
C19 N7 Mn4 168.51(19) . . ?
C23 N10 C24 122.9(2) . . ?
C23 N10 Mn4 119.62(17) . . ?
C24 N10 Mn4 116.92(18) . . ?
C36 N11 C32 121.3(2) . . ?
C36 N11 Mn4 119.47(17) . . ?
C32 N11 Mn4 119.17(15) . . ?
C31 N12 C29 123.4(2) . . ?
C31 N12 Mn4 120.53(16) . . ?
C29 N12 Mn4 115.57(16) . . ?
N1 C1 Mn1 174.7(2) . . ?
N2 C2 Mn1 178.5(2) . . ?
N3 C3 Mn1 178.5(2) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C5 C4 125.5(3) . . ?
N4 C5 C18 115.6(2) . . ?
C4 C5 C18 119.0(2) . . ?
N4 C6 C7 109.8(2) . . ?
N4 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
N4 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O1 C7 C6 107.0(2) . . ?
O1 C7 H7A 110.3 . . ?
C6 C7 H7A 110.3 . . ?
O1 C7 H7B 110.3 . . ?
C6 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
O1 C8 C9 106.2(2) . . ?
O1 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
O1 C8 H8B 110.5 . . ?
C9 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
O2 C9 C8 107.3(2) . . ?
O2 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
O2 C9 H9B 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
O2 C10 C11 107.1(2) . . ?
O2 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
O2 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
N6 C11 C10 109.5(2) . . ?
N6 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
N6 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 C12 125.6(3) . . ?
N6 C13 C14 114.1(2) . . ?
C12 C13 C14 120.3(3) . . ?
N5 C14 C15 119.8(2) . . ?
N5 C14 C13 114.6(2) . . ?
C15 C14 C13 125.6(3) . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 118.7(3) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N5 C18 C17 120.2(2) . . ?
N5 C18 C5 114.4(2) . . ?
C17 C18 C5 125.5(2) . . ?
N7 C19 Mn3 178.2(2) . . ?
N8 C20 Mn3 179.3(3) . . ?
N9 C21 Mn3 179.1(2) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N10 C23 C22 124.9(3) . . ?
N10 C23 C36 116.0(2) . . ?
C22 C23 C36 119.1(3) . . ?
N10 C24 C25 109.1(2) . . ?
N10 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
N10 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O5 C25 C24 106.7(2) . . ?
O5 C25 H25A 110.4 . . ?
C24 C25 H25A 110.4 . . ?
O5 C25 H25B 110.4 . . ?
C24 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
O5 C26 C27 106.4(2) . . ?
O5 C26 H26A 110.5 . . ?
C27 C26 H26A 110.5 . . ?
O5 C26 H26B 110.5 . . ?
C27 C26 H26B 110.5 . . ?
H26A C26 H26B 108.6 . . ?
O4 C27 C26 106.8(2) . . ?
O4 C27 H27A 110.4 . . ?
C26 C27 H27A 110.4 . . ?
O4 C27 H27B 110.4 . . ?
C26 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
O4 C28 C29 107.3(2) . . ?
O4 C28 H28A 110.2 . . ?
C29 C28 H28A 110.2 . . ?
O4 C28 H28B 110.2 . . ?
C29 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N12 C29 C28 108.7(2) . . ?
N12 C29 H29A 110.0 . . ?
C28 C29 H29A 110.0 . . ?
N12 C29 H29B 110.0 . . ?
C28 C29 H29B 110.0 . . ?
H29A C29 H29B 108.3 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N12 C31 C30 125.0(3) . . ?
N12 C31 C32 114.7(2) . . ?
C30 C31 C32 120.3(2) . . ?
N11 C32 C33 120.1(2) . . ?
N11 C32 C31 114.0(2) . . ?
C33 C32 C31 125.9(2) . . ?
C34 C33 C32 118.6(3) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 118.9(3) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
N11 C36 C35 120.6(3) . . ?
N11 C36 C23 113.7(2) . . ?
C35 C36 C23 125.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.062
_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_MnN5-Mn(CN)6
_database_code_depnum_ccdc_archive 'CCDC 1040572'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            MnN5-Mn(CN)6
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C57 H69 N27 Mn5'
_chemical_formula_sum            'C57 H69 Mn5 N27'
_chemical_formula_weight         1407.09

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'
Mn Mn 0.3368 0.7283 '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                   11.418(2)
_cell_length_b                   16.938(3)
_cell_length_c                   20.679(4)
_cell_angle_alpha                97.553(3)
_cell_angle_beta                 94.078(3)
_cell_angle_gamma                106.831(3)
_cell_volume                     3769.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3355
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      22.36

_exptl_crystal_description       block
_exptl_crystal_colour            'red brown'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1450
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.7532
_exptl_absorpt_correction_T_max  0.8552
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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 ApexDuo'
_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            20902
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.02
_reflns_number_total             13218
_reflns_number_gt                6249
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker ApexII'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.1240P)²+0.0000P] where P=(Fo²+2Fc²)/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         13218
_refine_ls_number_parameters     811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0885
_refine_ls_wR_factor_ref         0.2549
_refine_ls_wR_factor_gt          0.2330
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Mn1 Mn 1.29422(11) 0.57124(7) 0.24771(5) 0.0696(4) Uani 1 1 d . . .
Mn2 Mn 1.14959(15) 0.32974(6) 0.05411(5) 0.0919(5) Uani 1 1 d . . .
Mn3 Mn 1.0000 0.0000 0.0000 0.0537(4) Uani 1 2 d S . .
Mn4 Mn 1.06012(11) -0.02140(7) 0.25024(5) 0.0617(3) Uani 1 1 d . . .
Mn5 Mn 1.0000 0.0000 0.5000 0.0481(4) Uani 1 2 d S . .
Mn6 Mn 0.60724(10) -0.25957(6) 0.44623(5) 0.0593(3) Uani 1 1 d . . .
N1 N 1.1579(10) 0.4102(6) 0.3028(4) 0.135(3) Uani 1 1 d . . .
N2 N 1.5335(9) 0.5161(7) 0.2358(4) 0.123(3) Uani 1 1 d . . .
N3 N 1.4288(6) 0.6620(4) 0.3871(3) 0.0806(19) Uani 1 1 d . . .
N4 N 1.4101(9) 0.7306(5) 0.1839(4) 0.119(3) Uani 1 1 d . . .
N5 N 1.0703(11) 0.6376(8) 0.2672(5) 0.166(5) Uani 1 1 d . . .
N6 N 1.1900(8) 0.4606(4) 0.1106(4) 0.108(3) Uani 1 1 d . . .
N7 N 1.3008(12) 0.3036(6) 0.1154(5) 0.141(4) Uani 1 1 d . . .
N8 N 1.3111(15) 0.3686(7) 0.0039(6) 0.150(5) Uani 1 1 d . . .
N9 N 1.1119(17) 0.3822(5) -0.0418(5) 0.134(5) Uani 1 1 d . . .
N10 N 0.9415(11) 0.3176(7) 0.0314(6) 0.146(4) Uani 1 1 d . . .
H10A H 0.9097 0.2669 0.0055 0.175 Uiso 1 1 calc R . .
N11 N 1.0699(10) 0.2942(5) 0.1485(4) 0.109(3) Uani 1 1 d . . .
H11A H 1.0821 0.3425 0.1768 0.131 Uiso 1 1 calc R . .
N12 N 1.1025(8) 0.1932(4) 0.0063(3) 0.091(2) Uani 1 1 d . . .
N13 N 0.7601(9) 0.0270(6) 0.0447(4) 0.124(3) Uani 1 1 d . . .
N14 N 1.0982(6) 0.0168(4) 0.1489(3) 0.0728(17) Uani 1 1 d . . .
N15 N 0.8954(9) -0.1236(5) 0.1918(3) 0.088(2) Uani 1 1 d . . .
N16 N 0.8964(7) 0.0211(4) 0.2467(3) 0.0804(19) Uani 1 1 d . . .
N17 N 1.1067(9) 0.1131(5) 0.3054(3) 0.093(2) Uani 1 1 d . . .
N18 N 1.2610(9) 0.0193(7) 0.2853(5) 0.120(3) Uani 1 1 d . . .
H18 H 1.2953 0.0501 0.2547 0.144 Uiso 1 1 calc R . .
N19 N 1.1204(11) -0.1403(6) 0.2239(4) 0.118(3) Uani 1 1 d . . .
H19 H 1.0972 -0.1684 0.2577 0.142 Uiso 1 1 calc R . .
N20 N 1.0222(6) -0.0565(4) 0.3515(3) 0.0788(18) Uani 1 1 d . . .
N21 N 0.7891(9) 0.0669(6) 0.4499(5) 0.126(3) Uani 1 1 d . . .
N22 N 0.7874(6) -0.1679(4) 0.4965(3) 0.0772(18) Uani 1 1 d . . .
N23 N 0.6897(7) -0.3699(5) 0.4485(4) 0.094(2) Uani 1 1 d . . .
N24 N 0.5597(6) -0.3232(4) 0.5346(3) 0.0746(17) Uani 1 1 d . . .
N25 N 0.4961(6) -0.1955(4) 0.5093(3) 0.0757(17) Uani 1 1 d . . .
N26 N 0.5906(8) -0.1476(5) 0.3985(4) 0.102(2) Uani 1 1 d . . .
H26 H 0.6584 -0.1060 0.4185 0.123 Uiso 1 1 calc R . .
N27 N 0.6915(10) -0.2732(6) 0.3500(5) 0.125(3) Uani 1 1 d . . .
H27 H 0.6280 -0.3126 0.3242 0.150 Uiso 1 1 calc R . .
C1 C 1.2076(9) 0.4703(6) 0.2843(4) 0.090(3) Uani 1 1 d . . .
C2 C 1.4470(10) 0.5343(6) 0.2402(4) 0.086(3) Uani 1 1 d . . .
C3 C 1.3730(8) 0.6287(5) 0.3374(4) 0.073(2) Uani 1 1 d . . .
C4 C 1.3694(9) 0.6717(5) 0.2074(4) 0.086(3) Uani 1 1 d . . .
C5 C 1.1502(11) 0.6106(6) 0.2586(5) 0.102(3) Uani 1 1 d . . .
C6 C 1.2280(9) 0.5063(5) 0.1595(4) 0.086(3) Uani 1 1 d . . .
C7 C 1.5138(19) 0.3192(12) 0.1337(10) 0.228(9) Uani 1 1 d . . .
H7A H 1.5426 0.3629 0.1710 0.342 Uiso 1 1 calc R . .
H7B H 1.5784 0.3215 0.1060 0.342 Uiso 1 1 calc R . .
H7C H 1.4904 0.2660 0.1484 0.342 Uiso 1 1 calc R . .
C8 C 1.4050(19) 0.3307(8) 0.0959(8) 0.141(5) Uani 1 1 d . . .
C9 C 1.417(2) 0.3568(9) 0.0300(9) 0.154(7) Uani 1 1 d . . .
C10 C 1.5150(18) 0.3773(10) -0.0063(10) 0.185(7) Uani 1 1 d . . .
H10 H 1.5895 0.3711 0.0096 0.222 Uiso 1 1 calc R . .
C11 C 1.507(2) 0.4068(10) -0.0658(10) 0.159(7) Uani 1 1 d . . .
H11 H 1.5759 0.4183 -0.0888 0.191 Uiso 1 1 calc R . .
C12 C 1.400(2) 0.4195(10) -0.0913(9) 0.181(8) Uani 1 1 d . . .
H12 H 1.3937 0.4412 -0.1299 0.217 Uiso 1 1 calc R . .
C13 C 1.306(2) 0.3970(7) -0.0544(8) 0.143(6) Uani 1 1 d . . .
C14 C 1.190(3) 0.4075(9) -0.0786(9) 0.174(8) Uani 1 1 d . . .
C15 C 1.1756(17) 0.4457(7) -0.1399(5) 0.192(8) Uani 1 1 d . . .
H15A H 1.1000 0.4134 -0.1662 0.287 Uiso 1 1 calc R . .
H15B H 1.2436 0.4459 -0.1647 0.287 Uiso 1 1 calc R . .
H15C H 1.1740 0.5020 -0.1276 0.287 Uiso 1 1 calc R . .
C16 C 0.987(2) 0.3865(9) -0.0579(8) 0.189(8) Uani 1 1 d . . .
H16A H 0.9483 0.3443 -0.0958 0.227 Uiso 1 1 calc R . .
H16B H 0.9937 0.4404 -0.0711 0.227 Uiso 1 1 calc R . .
C17 C 0.9001(17) 0.3752(8) -0.0059(8) 0.178(7) Uani 1 1 d . . .
H17A H 0.9085 0.4279 0.0217 0.213 Uiso 1 1 calc R . .
H17B H 0.8151 0.3507 -0.0252 0.213 Uiso 1 1 calc R . .
C18 C 0.8840(13) 0.3060(8) 0.0928(8) 0.148(5) Uani 1 1 d . . .
H18A H 0.7962 0.2790 0.0818 0.178 Uiso 1 1 calc R . .
H18B H 0.8952 0.3604 0.1185 0.178 Uiso 1 1 calc R . .
C19 C 0.9363(15) 0.2550(8) 0.1336(6) 0.144(5) Uani 1 1 d . . .
H19A H 0.8985 0.2516 0.1741 0.173 Uiso 1 1 calc R . .
H19B H 0.9192 0.1987 0.1100 0.173 Uiso 1 1 calc R . .
C20 C 1.1398(13) 0.2447(6) 0.1792(5) 0.118(4) Uani 1 1 d . . .
H20A H 1.1170 0.1887 0.1543 0.141 Uiso 1 1 calc R . .
H20B H 1.1191 0.2404 0.2235 0.141 Uiso 1 1 calc R . .
C21 C 1.2743(14) 0.2850(7) 0.1809(6) 0.130(4) Uani 1 1 d . . .
H21A H 1.3004 0.3361 0.2125 0.155 Uiso 1 1 calc R . .
H21B H 1.3190 0.2478 0.1940 0.155 Uiso 1 1 calc R . .
C22 C 1.0667(8) 0.1230(4) 0.0030(3) 0.068(2) Uani 1 1 d . . .
C23 C 0.8455(9) 0.0164(5) 0.0284(4) 0.077(2) Uani 1 1 d . . .
C24 C 1.0649(7) 0.0116(4) 0.0951(3) 0.0577(18) Uani 1 1 d . . .
C25 C 1.0383(12) 0.2232(6) 0.3647(5) 0.132(4) Uani 1 1 d . . .
H25A H 1.0070 0.2093 0.4050 0.198 Uiso 1 1 calc R . .
H25B H 0.9949 0.2573 0.3462 0.198 Uiso 1 1 calc R . .
H25C H 1.1245 0.2534 0.3734 0.198 Uiso 1 1 calc R . .
C26 C 1.0200(12) 0.1433(6) 0.3164(4) 0.094(3) Uani 1 1 d . . .
C27 C 0.9008(11) 0.0971(6) 0.2785(4) 0.087(3) Uani 1 1 d . . .
C28 C 0.7989(13) 0.1250(8) 0.2751(5) 0.115(3) Uani 1 1 d . . .
H28 H 0.8010 0.1763 0.2983 0.137 Uiso 1 1 calc R . .
C29 C 0.6943(13) 0.0751(10) 0.2365(7) 0.128(4) Uani 1 1 d . . .
H29 H 0.6256 0.0940 0.2333 0.154 Uiso 1 1 calc R . .
C30 C 0.6871(12) -0.0014(9) 0.2024(6) 0.125(4) Uani 1 1 d . . .
H30 H 0.6155 -0.0340 0.1762 0.150 Uiso 1 1 calc R . .
C31 C 0.7912(10) -0.0292(7) 0.2083(4) 0.092(3) Uani 1 1 d . . .
C32 C 0.7997(12) -0.1102(7) 0.1763(5) 0.098(3) Uani 1 1 d . . .
C33 C 0.6907(10) -0.1633(8) 0.1276(5) 0.152(5) Uani 1 1 d . . .
H33A H 0.6960 -0.1430 0.0864 0.228 Uiso 1 1 calc R . .
H33B H 0.6155 -0.1603 0.1443 0.228 Uiso 1 1 calc R . .
H33C H 0.6916 -0.2203 0.1214 0.228 Uiso 1 1 calc R . .
C34 C 0.9114(13) -0.2030(6) 0.1663(5) 0.118(4) Uani 1 1 d . . .
H34A H 0.8720 -0.2448 0.1922 0.141 Uiso 1 1 calc R . .
H34B H 0.8726 -0.2209 0.1213 0.141 Uiso 1 1 calc R . .
C35 C 1.0409(16) -0.1959(8) 0.1682(7) 0.160(5) Uani 1 1 d . . .
H35A H 1.0698 -0.1768 0.1283 0.192 Uiso 1 1 calc R . .
H35B H 1.0498 -0.2512 0.1680 0.192 Uiso 1 1 calc R . .
C36 C 1.2518(17) -0.1215(10) 0.2331(9) 0.174(6) Uani 1 1 d . . .
H36A H 1.2827 -0.1146 0.1911 0.209 Uiso 1 1 calc R . .
H36B H 1.2715 -0.1691 0.2471 0.209 Uiso 1 1 calc R . .
C37 C 1.3171(13) -0.0472(11) 0.2806(6) 0.155(5) Uani 1 1 d . . .
H37A H 1.3238 -0.0636 0.3236 0.186 Uiso 1 1 calc R . .
H37B H 1.4000 -0.0255 0.2691 0.186 Uiso 1 1 calc R . .
C38 C 1.2874(13) 0.0786(10) 0.3433(7) 0.158(5) Uani 1 1 d . . .
H38A H 1.3759 0.0995 0.3553 0.190 Uiso 1 1 calc R . .
H38B H 1.2508 0.0517 0.3787 0.190 Uiso 1 1 calc R . .
C39 C 1.2377(11) 0.1518(7) 0.3343(5) 0.119(4) Uani 1 1 d . . .
H39A H 1.2428 0.1867 0.3762 0.143 Uiso 1 1 calc R . .
H39B H 1.2842 0.1858 0.3050 0.143 Uiso 1 1 calc R . .
C40 C 1.0145(7) -0.0378(4) 0.4063(3) 0.0644(19) Uani 1 1 d . . .
C41 C 0.8691(9) 0.0452(5) 0.4699(4) 0.076(2) Uani 1 1 d . . .
C42 C 0.8687(7) -0.1069(5) 0.4992(3) 0.0603(18) Uani 1 1 d . . .
C43 C 0.3652(10) -0.1924(8) 0.6002(6) 0.134(4) Uani 1 1 d . . .
H43A H 0.4057 -0.1724 0.6441 0.201 Uiso 1 1 calc R . .
H43B H 0.2906 -0.2367 0.6009 0.201 Uiso 1 1 calc R . .
H43C H 0.3458 -0.1475 0.5824 0.201 Uiso 1 1 calc R . .
C44 C 0.4494(8) -0.2249(6) 0.5580(4) 0.081(2) Uani 1 1 d . . .
C45 C 0.4883(8) -0.2966(5) 0.5752(4) 0.079(2) Uani 1 1 d . . .
C46 C 0.4571(9) -0.3324(7) 0.6303(5) 0.103(3) Uani 1 1 d . . .
H46 H 0.4083 -0.3127 0.6586 0.124 Uiso 1 1 calc R . .
C47 C 0.4995(11) -0.3976(7) 0.6425(6) 0.113(3) Uani 1 1 d . . .
H47 H 0.4792 -0.4228 0.6792 0.135 Uiso 1 1 calc R . .
C48 C 0.5728(11) -0.4261(6) 0.5999(6) 0.112(3) Uani 1 1 d . . .
H48 H 0.6007 -0.4708 0.6075 0.134 Uiso 1 1 calc R . .
C49 C 0.6033(8) -0.3869(6) 0.5464(4) 0.084(2) Uani 1 1 d . . .
C50 C 0.6792(9) -0.4087(6) 0.4968(6) 0.100(3) Uani 1 1 d . . .
C51 C 0.7395(11) -0.4765(7) 0.5030(7) 0.147(5) Uani 1 1 d . . .
H51A H 0.7806 -0.4847 0.4649 0.220 Uiso 1 1 calc R . .
H51B H 0.6777 -0.5276 0.5064 0.220 Uiso 1 1 calc R . .
H51C H 0.7983 -0.4601 0.5415 0.220 Uiso 1 1 calc R . .
C52 C 0.7593(11) -0.3853(8) 0.3934(6) 0.128(4) Uani 1 1 d . . .
H52A H 0.7138 -0.4375 0.3656 0.153 Uiso 1 1 calc R . .
H52B H 0.8379 -0.3903 0.4103 0.153 Uiso 1 1 calc R . .
C53 C 0.7808(12) -0.3167(9) 0.3540(6) 0.133(4) Uani 1 1 d . . .
H53A H 0.8593 -0.2760 0.3716 0.160 Uiso 1 1 calc R . .
H53B H 0.7890 -0.3396 0.3096 0.160 Uiso 1 1 calc R . .
C54 C 0.7033(11) -0.2030(8) 0.3164(5) 0.117(4) Uani 1 1 d . . .
H54A H 0.6920 -0.2227 0.2695 0.141 Uiso 1 1 calc R . .
H54B H 0.7864 -0.1653 0.3275 0.141 Uiso 1 1 calc R . .
C55 C 0.6145(12) -0.1551(7) 0.3316(5) 0.127(4) Uani 1 1 d . . .
H55A H 0.6470 -0.0995 0.3206 0.152 Uiso 1 1 calc R . .
H55B H 0.5374 -0.1825 0.3039 0.152 Uiso 1 1 calc R . .
C56 C 0.4922(12) -0.1167(7) 0.4185(5) 0.118(3) Uani 1 1 d . . .
H56A H 0.4165 -0.1490 0.3913 0.141 Uiso 1 1 calc R . .
H56B H 0.5097 -0.0591 0.4115 0.141 Uiso 1 1 calc R . .
C57 C 0.4743(10) -0.1208(6) 0.4880(5) 0.107(3) Uani 1 1 d . . .
H57A H 0.5301 -0.0713 0.5152 0.129 Uiso 1 1 calc R . .
H57B H 0.3908 -0.1213 0.4944 0.129 Uiso 1 1 calc R . .


_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
Mn1 C5 1.962(12) . ?
Mn1 C6 1.976(8) . ?
Mn1 C1 1.985(10) . ?
Mn1 C4 1.989(10) . ?
Mn1 C3 1.994(8) . ?
Mn1 C2 2.026(12) . ?
Mn2 N8 2.159(13) . ?
Mn2 N7 2.250(13) . ?
Mn2 N6 2.268(6) . ?
Mn2 N12 2.285(6) . ?
Mn2 N11 2.290(8) . ?
Mn2 N10 2.333(12) . ?
Mn2 N9 2.339(11) . ?
Mn3 C23 1.981(10) . ?
Mn3 C23 1.981(10) 2_755 ?
Mn3 C22 1.991(7) 2_755 ?
Mn3 C22 1.991(7) . ?
Mn3 C24 2.015(7) . ?
Mn3 C24 2.015(7) 2_755 ?
Mn4 N16 2.188(8) . ?
Mn4 N18 2.231(9) . ?
Mn4 N15 2.289(8) . ?
Mn4 N20 2.289(6) . ?
Mn4 N17 2.302(8) . ?
Mn4 N14 2.308(6) . ?
Mn4 N19 2.323(8) . ?
Mn5 C41 1.966(10) 2_756 ?
Mn5 C41 1.966(10) . ?
Mn5 C42 1.986(8) . ?
Mn5 C42 1.986(8) 2_756 ?
Mn5 C40 1.993(7) 2_756 ?
Mn5 C40 1.993(7) . ?
Mn6 N3 2.250(6) 1_445 ?
Mn6 N24 2.262(7) . ?
Mn6 N22 2.269(7) . ?
Mn6 N25 2.269(6) . ?
Mn6 N27 2.284(9) . ?
Mn6 N26 2.298(8) . ?
Mn6 N23 2.328(8) . ?
N1 C1 1.142(11) . ?
N2 C2 1.123(11) . ?
N3 C3 1.152(9) . ?
N3 Mn6 2.250(6) 1_665 ?
N4 C4 1.156(11) . ?
N5 C5 1.147(12) . ?
N6 C6 1.161(9) . ?
N7 C8 1.261(17) . ?
N7 C21 1.462(14) . ?
N8 C13 1.359(19) . ?
N8 C9 1.36(2) . ?
N9 C14 1.23(2) . ?
N9 C16 1.47(2) . ?
N10 C17 1.479(17) . ?
N10 C18 1.479(16) . ?
N10 H10A 0.9100 . ?
N11 C19 1.468(14) . ?
N11 C20 1.482(13) . ?
N11 H11A 0.9100 . ?
N12 C22 1.130(8) . ?
N13 C23 1.108(10) . ?
N14 C24 1.134(8) . ?
N15 C32 1.209(12) . ?
N15 C34 1.446(12) . ?
N16 C27 1.352(11) . ?
N16 C31 1.376(12) . ?
N17 C26 1.260(11) . ?
N17 C39 1.492(13) . ?
N18 C38 1.412(14) . ?
N18 C37 1.444(15) . ?
N18 H18 0.9100 . ?
N19 C36 1.433(16) . ?
N19 C35 1.451(15) . ?
N19 H19 0.9100 . ?
N20 C40 1.152(8) . ?
N21 C41 1.150(10) . ?
N22 C42 1.164(8) . ?
N23 C50 1.259(12) . ?
N23 C52 1.472(13) . ?
N24 C45 1.335(10) . ?
N24 C49 1.355(10) . ?
N25 C44 1.265(10) . ?
N25 C57 1.473(11) . ?
N26 C55 1.427(12) . ?
N26 C56 1.434(12) . ?
N26 H26 0.9100 . ?
N27 C53 1.424(14) . ?
N27 C54 1.433(14) . ?
N27 H27 0.9100 . ?
C7 C8 1.49(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.49(2) . ?
C9 C10 1.38(2) . ?
C10 C11 1.39(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.36(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.45(2) . ?
C14 C15 1.52(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.50(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.496(17) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.486(15) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C25 C26 1.526(12) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.466(14) . ?
C27 C28 1.378(13) . ?
C28 C29 1.371(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(16) . ?
C29 H29 0.9300 . ?
C30 C31 1.403(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.475(15) . ?
C32 C33 1.519(14) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.445(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.460(17) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.533(17) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C43 C44 1.514(12) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.485(12) . ?
C45 C46 1.380(11) . ?
C46 C47 1.373(14) . ?
C46 H46 0.9300 . ?
C47 C48 1.390(14) . ?
C47 H47 0.9300 . ?
C48 C49 1.380(13) . ?
C48 H48 0.9300 . ?
C49 C50 1.466(14) . ?
C50 C51 1.515(13) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.478(16) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.497(14) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.474(13) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?

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
C5 Mn1 C6 94.3(4) . . ?
C5 Mn1 C1 88.2(4) . . ?
C6 Mn1 C1 87.5(3) . . ?
C5 Mn1 C4 88.7(4) . . ?
C6 Mn1 C4 90.0(3) . . ?
C1 Mn1 C4 175.8(4) . . ?
C5 Mn1 C3 91.6(4) . . ?
C6 Mn1 C3 173.7(4) . . ?
C1 Mn1 C3 90.4(3) . . ?
C4 Mn1 C3 92.5(3) . . ?
C5 Mn1 C2 177.4(4) . . ?
C6 Mn1 C2 88.3(4) . . ?
C1 Mn1 C2 92.4(4) . . ?
C4 Mn1 C2 90.9(4) . . ?
C3 Mn1 C2 85.8(3) . . ?
N8 Mn2 N7 74.8(6) . . ?
N8 Mn2 N6 91.1(3) . . ?
N7 Mn2 N6 92.7(3) . . ?
N8 Mn2 N12 93.4(3) . . ?
N7 Mn2 N12 85.3(3) . . ?
N6 Mn2 N12 174.4(2) . . ?
N8 Mn2 N11 147.7(5) . . ?
N7 Mn2 N11 74.1(4) . . ?
N6 Mn2 N11 82.0(3) . . ?
N12 Mn2 N11 92.5(3) . . ?
N8 Mn2 N10 135.1(6) . . ?
N7 Mn2 N10 149.6(5) . . ?
N6 Mn2 N10 91.8(3) . . ?
N12 Mn2 N10 87.4(3) . . ?
N11 Mn2 N10 76.8(4) . . ?
N8 Mn2 N9 66.9(6) . . ?
N7 Mn2 N9 141.7(5) . . ?
N6 Mn2 N9 88.3(3) . . ?
N12 Mn2 N9 96.5(3) . . ?
N11 Mn2 N9 143.5(5) . . ?
N10 Mn2 N9 68.4(5) . . ?
C23 Mn3 C23 180.0(7) . 2_755 ?
C23 Mn3 C22 91.3(3) . 2_755 ?
C23 Mn3 C22 88.7(3) 2_755 2_755 ?
C23 Mn3 C22 88.7(3) . . ?
C23 Mn3 C22 91.3(3) 2_755 . ?
C22 Mn3 C22 180.00(15) 2_755 . ?
C23 Mn3 C24 89.0(3) . . ?
C23 Mn3 C24 91.0(3) 2_755 . ?
C22 Mn3 C24 89.4(3) 2_755 . ?
C22 Mn3 C24 90.6(3) . . ?
C23 Mn3 C24 91.0(3) . 2_755 ?
C23 Mn3 C24 89.0(3) 2_755 2_755 ?
C22 Mn3 C24 90.6(3) 2_755 2_755 ?
C22 Mn3 C24 89.4(3) . 2_755 ?
C24 Mn3 C24 180.0(4) . 2_755 ?
N16 Mn4 N18 143.1(4) . . ?
N16 Mn4 N15 69.7(3) . . ?
N18 Mn4 N15 147.2(4) . . ?
N16 Mn4 N20 89.2(2) . . ?
N18 Mn4 N20 88.4(3) . . ?
N15 Mn4 N20 96.6(2) . . ?
N16 Mn4 N17 69.7(3) . . ?
N18 Mn4 N17 73.4(4) . . ?
N15 Mn4 N17 139.3(4) . . ?
N20 Mn4 N17 83.5(2) . . ?
N16 Mn4 N14 90.1(2) . . ?
N18 Mn4 N14 91.6(3) . . ?
N15 Mn4 N14 84.0(2) . . ?
N20 Mn4 N14 178.8(2) . . ?
N17 Mn4 N14 95.4(2) . . ?
N16 Mn4 N19 141.3(4) . . ?
N18 Mn4 N19 75.6(4) . . ?
N15 Mn4 N19 72.0(4) . . ?
N20 Mn4 N19 89.8(3) . . ?
N17 Mn4 N19 148.4(4) . . ?
N14 Mn4 N19 91.4(3) . . ?
C41 Mn5 C41 180.0(4) 2_756 . ?
C41 Mn5 C42 92.9(3) 2_756 . ?
C41 Mn5 C42 87.1(3) . . ?
C41 Mn5 C42 87.1(3) 2_756 2_756 ?
C41 Mn5 C42 92.9(3) . 2_756 ?
C42 Mn5 C42 180.0(7) . 2_756 ?
C41 Mn5 C40 88.6(3) 2_756 2_756 ?
C41 Mn5 C40 91.4(3) . 2_756 ?
C42 Mn5 C40 91.2(3) . 2_756 ?
C42 Mn5 C40 88.8(3) 2_756 2_756 ?
C41 Mn5 C40 91.4(3) 2_756 . ?
C41 Mn5 C40 88.6(3) . . ?
C42 Mn5 C40 88.8(3) . . ?
C42 Mn5 C40 91.2(3) 2_756 . ?
C40 Mn5 C40 180.000(1) 2_756 . ?
N3 Mn6 N24 92.0(2) 1_445 . ?
N3 Mn6 N22 172.3(2) 1_445 . ?
N24 Mn6 N22 95.1(2) . . ?
N3 Mn6 N25 87.9(2) 1_445 . ?
N24 Mn6 N25 69.3(3) . . ?
N22 Mn6 N25 91.8(2) . . ?
N3 Mn6 N27 85.3(3) 1_445 . ?
N24 Mn6 N27 142.1(4) . . ?
N22 Mn6 N27 91.0(3) . . ?
N25 Mn6 N27 148.1(4) . . ?
N3 Mn6 N26 89.0(3) 1_445 . ?
N24 Mn6 N26 142.3(3) . . ?
N22 Mn6 N26 83.6(3) . . ?
N25 Mn6 N26 73.1(3) . . ?
N27 Mn6 N26 75.6(4) . . ?
N3 Mn6 N23 94.8(3) 1_445 . ?
N24 Mn6 N23 68.6(3) . . ?
N22 Mn6 N23 90.6(3) . . ?
N25 Mn6 N23 137.8(3) . . ?
N27 Mn6 N23 73.9(4) . . ?
N26 Mn6 N23 148.8(3) . . ?
C3 N3 Mn6 150.3(6) . 1_665 ?
C6 N6 Mn2 147.9(7) . . ?
C8 N7 C21 127.5(14) . . ?
C8 N7 Mn2 112.9(12) . . ?
C21 N7 Mn2 116.1(9) . . ?
C13 N8 C9 120.7(17) . . ?
C13 N8 Mn2 121.7(15) . . ?
C9 N8 Mn2 117.4(12) . . ?
C14 N9 C16 118.5(18) . . ?
C14 N9 Mn2 124.4(16) . . ?
C16 N9 Mn2 117.1(11) . . ?
C17 N10 C18 113.7(12) . . ?
C17 N10 Mn2 121.9(11) . . ?
C18 N10 Mn2 107.6(9) . . ?
C17 N10 H10A 103.9 . . ?
C18 N10 H10A 103.9 . . ?
Mn2 N10 H10A 103.9 . . ?
C19 N11 C20 116.3(10) . . ?
C19 N11 Mn2 108.8(7) . . ?
C20 N11 Mn2 109.4(7) . . ?
C19 N11 H11A 107.3 . . ?
C20 N11 H11A 107.3 . . ?
Mn2 N11 H11A 107.3 . . ?
C22 N12 Mn2 156.6(6) . . ?
C24 N14 Mn4 148.9(6) . . ?
C32 N15 C34 119.2(10) . . ?
C32 N15 Mn4 121.7(8) . . ?
C34 N15 Mn4 118.8(8) . . ?
C27 N16 C31 120.8(9) . . ?
C27 N16 Mn4 120.6(7) . . ?
C31 N16 Mn4 118.5(6) . . ?
C26 N17 C39 125.2(9) . . ?
C26 N17 Mn4 118.9(7) . . ?
C39 N17 Mn4 115.2(7) . . ?
C38 N18 C37 119.4(11) . . ?
C38 N18 Mn4 110.7(8) . . ?
C37 N18 Mn4 114.6(8) . . ?
C38 N18 H18 103.3 . . ?
C37 N18 H18 103.3 . . ?
Mn4 N18 H18 103.3 . . ?
C36 N19 C35 124.6(12) . . ?
C36 N19 Mn4 111.5(9) . . ?
C35 N19 Mn4 110.9(8) . . ?
C36 N19 H19 102.1 . . ?
C35 N19 H19 102.1 . . ?
Mn4 N19 H19 102.1 . . ?
C40 N20 Mn4 150.6(6) . . ?
C42 N22 Mn6 151.0(5) . . ?
C50 N23 C52 124.5(10) . . ?
C50 N23 Mn6 119.8(7) . . ?
C52 N23 Mn6 115.6(8) . . ?
C45 N24 C49 120.5(8) . . ?
C45 N24 Mn6 118.9(6) . . ?
C49 N24 Mn6 120.6(6) . . ?
C44 N25 C57 121.5(7) . . ?
C44 N25 Mn6 121.9(6) . . ?
C57 N25 Mn6 116.4(6) . . ?
C55 N26 C56 120.7(9) . . ?
C55 N26 Mn6 112.3(7) . . ?
C56 N26 Mn6 113.9(6) . . ?
C55 N26 H26 102.2 . . ?
C56 N26 H26 102.2 . . ?
Mn6 N26 H26 102.2 . . ?
C53 N27 C54 124.2(10) . . ?
C53 N27 Mn6 111.8(8) . . ?
C54 N27 Mn6 112.9(7) . . ?
C53 N27 H27 101.1 . . ?
C54 N27 H27 101.1 . . ?
Mn6 N27 H27 101.1 . . ?
N1 C1 Mn1 177.0(8) . . ?
N2 C2 Mn1 178.0(9) . . ?
N3 C3 Mn1 173.6(7) . . ?
N4 C4 Mn1 178.1(9) . . ?
N5 C5 Mn1 176.2(10) . . ?
N6 C6 Mn1 172.6(7) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N7 C8 C9 121.0(18) . . ?
N7 C8 C7 118.1(17) . . ?
C9 C8 C7 119.7(19) . . ?
N8 C9 C10 115(2) . . ?
N8 C9 C8 112.1(17) . . ?
C10 C9 C8 133(2) . . ?
C9 C10 C11 123(2) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C12 C11 C10 121.4(19) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 113(2) . . ?
C13 C12 H12 123.3 . . ?
C11 C12 H12 123.3 . . ?
C12 C13 N8 126(2) . . ?
C12 C13 C14 116(2) . . ?
N8 C13 C14 117.0(16) . . ?
N9 C14 C13 110(2) . . ?
N9 C14 C15 128(2) . . ?
C13 C14 C15 122(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N9 C16 C17 118.3(17) . . ?
N9 C16 H16A 107.7 . . ?
C17 C16 H16A 107.7 . . ?
N9 C16 H16B 107.7 . . ?
C17 C16 H16B 107.7 . . ?
H16A C16 H16B 107.1 . . ?
N10 C17 C16 102.3(16) . . ?
N10 C17 H17A 111.3 . . ?
C16 C17 H17A 111.3 . . ?
N10 C17 H17B 111.3 . . ?
C16 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
N10 C18 C19 113.2(13) . . ?
N10 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N10 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
N11 C19 C18 109.1(11) . . ?
N11 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
N11 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
N11 C20 C21 110.4(9) . . ?
N11 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
N11 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N7 C21 C20 108.8(10) . . ?
N7 C21 H21A 109.9 . . ?
C20 C21 H21A 109.9 . . ?
N7 C21 H21B 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N12 C22 Mn3 177.9(7) . . ?
N13 C23 Mn3 178.8(10) . . ?
N14 C24 Mn3 178.1(7) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N17 C26 C27 115.3(8) . . ?
N17 C26 C25 122.4(11) . . ?
C27 C26 C25 122.3(11) . . ?
N16 C27 C28 120.8(11) . . ?
N16 C27 C26 114.0(9) . . ?
C28 C27 C26 125.2(10) . . ?
C29 C28 C27 118.4(11) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C30 C29 C28 122.5(13) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C29 C30 C31 118.0(12) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
N16 C31 C30 119.6(10) . . ?
N16 C31 C32 114.9(9) . . ?
C30 C31 C32 125.5(12) . . ?
N15 C32 C31 114.3(10) . . ?
N15 C32 C33 129.2(12) . . ?
C31 C32 C33 116.5(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N15 110.4(10) . . ?
C35 C34 H34A 109.6 . . ?
N15 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
N15 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 N19 116.1(12) . . ?
C34 C35 H35A 108.3 . . ?
N19 C35 H35A 108.3 . . ?
C34 C35 H35B 108.3 . . ?
N19 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
N19 C36 C37 115.6(13) . . ?
N19 C36 H36A 108.4 . . ?
C37 C36 H36A 108.4 . . ?
N19 C36 H36B 108.4 . . ?
C37 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?
N18 C37 C36 115.4(12) . . ?
N18 C37 H37A 108.4 . . ?
C36 C37 H37A 108.4 . . ?
N18 C37 H37B 108.4 . . ?
C36 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
N18 C38 C39 111.4(11) . . ?
N18 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
N18 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
N17 C39 C38 105.6(9) . . ?
N17 C39 H39A 110.6 . . ?
C38 C39 H39A 110.6 . . ?
N17 C39 H39B 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.8 . . ?
N20 C40 Mn5 177.0(6) . . ?
N21 C41 Mn5 175.8(9) . . ?
N22 C42 Mn5 176.2(6) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N25 C44 C45 114.2(7) . . ?
N25 C44 C43 127.0(9) . . ?
C45 C44 C43 118.8(8) . . ?
N24 C45 C46 121.6(9) . . ?
N24 C45 C44 115.3(7) . . ?
C46 C45 C44 123.1(9) . . ?
C47 C46 C45 118.6(10) . . ?
C47 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
C46 C47 C48 120.1(11) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 119.0(11) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
N24 C49 C48 120.3(10) . . ?
N24 C49 C50 113.5(8) . . ?
C48 C49 C50 126.2(10) . . ?
N23 C50 C49 117.3(9) . . ?
N23 C50 C51 121.7(11) . . ?
C49 C50 C51 121.0(11) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N23 C52 C53 111.1(10) . . ?
N23 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
N23 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
N27 C53 C52 118.3(10) . . ?
N27 C53 H53A 107.7 . . ?
C52 C53 H53A 107.7 . . ?
N27 C53 H53B 107.7 . . ?
C52 C53 H53B 107.7 . . ?
H53A C53 H53B 107.1 . . ?
N27 C54 C55 114.8(9) . . ?
N27 C54 H54A 108.6 . . ?
C55 C54 H54A 108.6 . . ?
N27 C54 H54B 108.6 . . ?
C55 C54 H54B 108.6 . . ?
H54A C54 H54B 107.5 . . ?
N26 C55 C54 114.0(9) . . ?
N26 C55 H55A 108.7 . . ?
C54 C55 H55A 108.7 . . ?
N26 C55 H55B 108.7 . . ?
C54 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
N26 C56 C57 112.9(8) . . ?
N26 C56 H56A 109.0 . . ?
C57 C56 H56A 109.0 . . ?
N26 C56 H56B 109.0 . . ?
C57 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
N25 C57 C56 112.3(8) . . ?
N25 C57 H57A 109.1 . . ?
C56 C57 H57A 109.1 . . ?
N25 C57 H57B 109.1 . . ?
C56 C57 H57B 109.1 . . ?
H57A C57 H57B 107.9 . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.055 0.445 0.445 739 171 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.120
_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_MnN5Me-Mn(CN)6
_database_code_depnum_ccdc_archive 'CCDC 1040573'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            MnN5Me-Mn(CN)6
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C57 H95 N27 O10 Mn5'
_chemical_formula_sum            'C57 H95 Mn5 N27 O10'
_chemical_formula_weight         1593.23

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'

_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                   11.467(6)
_cell_length_b                   17.402(10)
_cell_length_c                   20.493(11)
_cell_angle_alpha                100.383(8)
_cell_angle_beta                 90.651(8)
_cell_angle_gamma                108.525(8)
_cell_volume                     3804(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1511
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      21.48

_exptl_crystal_description       block
_exptl_crystal_colour            'red brown'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1622
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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 ApexDuo'
_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            21066
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.1750
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         25.02
_reflns_number_total             13371
_reflns_number_gt                5818
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0697P)²+0.0000P] where P=(Fo²+2Fc²)/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         13371
_refine_ls_number_parameters     925
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1910
_refine_ls_R_factor_gt           0.0842
_refine_ls_wR_factor_ref         0.2079
_refine_ls_wR_factor_gt          0.1775
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Mn1 Mn 0.63381(12) 0.82364(7) 0.06057(6) 0.0441(4) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.5000 0.0000 0.0369(4) Uani 1 2 d S . .
Mn3 Mn 0.57768(11) 0.47946(7) 0.24841(5) 0.0411(3) Uani 1 1 d . . .
Mn4 Mn 0.5000 0.5000 0.5000 0.0344(4) Uani 1 2 d S . .
Mn5 Mn 0.11494(11) 0.23874(7) 0.44779(6) 0.0425(4) Uani 1 1 d . . .
Mn6 Mn -0.19951(11) 0.05757(7) 0.25496(6) 0.0422(4) Uani 1 1 d . . .
O1 O 0.1670(6) 0.8839(5) 0.2033(4) 0.096(2) Uani 1 1 d . . .
O2 O 0.1094(9) 0.7213(6) 0.2169(5) 0.145(4) Uani 1 1 d . . .
O3 O 0.0904(9) 0.6016(7) 0.0961(5) 0.161(4) Uani 1 1 d . . .
O4 O 0.3498(7) 0.9737(5) 0.3018(4) 0.114(3) Uani 1 1 d . . .
O5 O 0.0067(9) 0.6281(9) 0.9801(7) 0.248(8) Uani 1 1 d . . .
O6 O 0.3626(11) 0.7813(9) 0.5547(8) 0.277(8) Uani 1 1 d . . .
O7 O 0.1155(9) 0.6500(9) 0.8570(10) 0.327(12) Uani 1 1 d . . .
O8 O 0.8783(9) 0.5042(8) 0.1358(5) 0.202(6) Uani 1 1 d . . .
O9 O 0.4341(12) 0.8904(11) 0.3767(11) 0.325(11) Uani 1 1 d . . .
O10 O 0.4197(14) 0.9101(10) 0.5057(12) 0.375(13) Uani 1 1 d . . .
H10A H 0.4206 0.8634 0.5123 0.450 Uiso 1 1 d R . .
H10B H 0.4241 0.9101 0.4643 0.450 Uiso 1 1 d R . .
N1 N 0.6304(7) 0.8788(4) -0.0352(3) 0.0489(19) Uani 1 1 d . . .
N2 N 0.5097(9) 0.7911(6) 0.1502(4) 0.072(3) Uani 1 1 d . . .
H2 H 0.561(8) 0.816(6) 0.188(5) 0.087 Uiso 1 1 calc . . .
N3 N 0.7923(8) 0.8044(6) 0.1292(4) 0.077(3) Uani 1 1 d . . .
H3 H 0.840(9) 0.857(6) 0.147(5) 0.092 Uiso 1 1 calc . . .
N4 N 0.8216(7) 0.8503(5) 0.0081(4) 0.059(2) Uani 1 1 d . . .
N5 N 0.4429(7) 0.8355(5) 0.0352(4) 0.060(2) Uani 1 1 d . . .
N6 N 0.5812(6) 0.6914(5) 0.0147(3) 0.0511(19) Uani 1 1 d . . .
N7 N 0.2428(8) 0.4970(6) 0.0488(4) 0.083(3) Uani 1 1 d . . .
N8 N 0.6087(6) 0.5168(4) 0.1458(3) 0.054(2) Uani 1 1 d . . .
N9 N 0.4064(7) 0.5184(5) 0.2503(3) 0.0489(19) Uani 1 1 d . . .
N10 N 0.6210(8) 0.6161(5) 0.3013(3) 0.058(2) Uani 1 1 d . . .
N11 N 0.7937(8) 0.5381(6) 0.2819(4) 0.075(3) Uani 1 1 d . . .
H11 H 0.833(9) 0.519(6) 0.248(5) 0.090 Uiso 1 1 calc . . .
N12 N 0.4102(7) 0.3756(5) 0.1876(3) 0.055(2) Uani 1 1 d . . .
N13 N 0.6367(7) 0.3609(5) 0.2126(4) 0.064(2) Uani 1 1 d . . .
H13 H 0.718(8) 0.379(6) 0.205(4) 0.077 Uiso 1 1 calc . . .
N14 N 0.3388(9) 0.6095(7) 0.4789(5) 0.102(3) Uani 1 1 d . . .
N15 N 0.5240(6) 0.4471(4) 0.3471(3) 0.054(2) Uani 1 1 d . . .
N16 N 0.2683(7) 0.3456(5) 0.4965(3) 0.057(2) Uani 1 1 d . . .
N17 N 0.0537(6) 0.1756(4) 0.5373(3) 0.0456(18) Uani 1 1 d . . .
N18 N 0.2155(7) 0.1442(5) 0.4605(4) 0.062(2) Uani 1 1 d . . .
N19 N -0.0195(6) 0.2912(5) 0.5079(3) 0.057(2) Uani 1 1 d . . .
N20 N 0.0569(9) 0.3302(6) 0.3858(4) 0.086(3) Uani 1 1 d . . .
H20 H 0.030(9) 0.295(6) 0.346(5) 0.103 Uiso 1 1 calc . . .
N21 N 0.2545(9) 0.2359(6) 0.3607(5) 0.079(3) Uani 1 1 d . . .
H21 H 0.291(9) 0.290(6) 0.359(5) 0.095 Uiso 1 1 calc . . .
N22 N -0.0416(7) 0.1450(5) 0.3883(4) 0.069(2) Uani 1 1 d . . .
N23 N -0.0883(9) 0.2205(6) 0.2011(5) 0.096(3) Uani 1 1 d . . .
N24 N -0.4231(9) 0.1167(6) 0.2977(5) 0.091(3) Uani 1 1 d . . .
N25 N 0.0124(8) -0.0142(6) 0.2157(4) 0.076(3) Uani 1 1 d . . .
N26 N -0.3421(8) -0.1007(6) 0.3093(5) 0.096(3) Uani 1 1 d . . .
N27 N 0.6907(7) 0.9522(5) 0.1159(4) 0.063(2) Uani 1 1 d . . .
C1 C 0.7729(11) 0.7640(7) 0.1849(5) 0.109(4) Uani 1 1 d . . .
H1A H 0.7356 0.7056 0.1695 0.164 Uiso 1 1 calc R . .
H1B H 0.7194 0.7845 0.2136 0.164 Uiso 1 1 calc R . .
H1C H 0.8506 0.7748 0.2089 0.164 Uiso 1 1 calc R . .
C2 C 0.8723(10) 0.7731(7) 0.0852(5) 0.080(3) Uani 1 1 d . . .
H2A H 0.8262 0.7185 0.0603 0.096 Uiso 1 1 calc R . .
H2B H 0.9399 0.7683 0.1114 0.096 Uiso 1 1 calc R . .
C3 C 0.9229(9) 0.8308(6) 0.0375(5) 0.075(3) Uani 1 1 d . . .
H3A H 0.9839 0.8811 0.0611 0.090 Uiso 1 1 calc R . .
H3B H 0.9624 0.8046 0.0028 0.090 Uiso 1 1 calc R . .
C4 C 0.9599(9) 0.9094(6) -0.0744(5) 0.081(3) Uani 1 1 d . . .
H4A H 1.0236 0.9478 -0.0428 0.122 Uiso 1 1 calc R . .
H4B H 0.9494 0.9348 -0.1109 0.122 Uiso 1 1 calc R . .
H4C H 0.9826 0.8612 -0.0905 0.122 Uiso 1 1 calc R . .
C5 C 0.8404(9) 0.8848(6) -0.0410(5) 0.058(3) Uani 1 1 d . . .
C6 C 0.7336(9) 0.9026(5) -0.0684(4) 0.053(2) Uani 1 1 d . . .
C7 C 0.7311(10) 0.9387(6) -0.1228(4) 0.066(3) Uani 1 1 d . . .
H7 H 0.8016 0.9554 -0.1456 0.080 Uiso 1 1 calc R . .
C8 C 0.6245(11) 0.9498(6) -0.1432(5) 0.076(3) Uani 1 1 d . . .
H8 H 0.6227 0.9731 -0.1804 0.091 Uiso 1 1 calc R . .
C9 C 0.5209(9) 0.9272(6) -0.1096(4) 0.065(3) Uani 1 1 d . . .
H9 H 0.4491 0.9357 -0.1230 0.078 Uiso 1 1 calc R . .
C10 C 0.5253(9) 0.8912(5) -0.0549(4) 0.057(3) Uani 1 1 d . . .
C11 C 0.4206(8) 0.8641(6) -0.0140(5) 0.058(3) Uani 1 1 d . . .
C12 C 0.3016(9) 0.8764(7) -0.0342(5) 0.088(3) Uani 1 1 d . . .
H12A H 0.2667 0.8398 -0.0756 0.132 Uiso 1 1 calc R . .
H12B H 0.3179 0.9325 -0.0394 0.132 Uiso 1 1 calc R . .
H12C H 0.2447 0.8646 -0.0005 0.132 Uiso 1 1 calc R . .
C13 C 0.3495(9) 0.8081(7) 0.0826(5) 0.082(3) Uani 1 1 d . . .
H13A H 0.3087 0.7489 0.0708 0.098 Uiso 1 1 calc R . .
H13B H 0.2878 0.8354 0.0819 0.098 Uiso 1 1 calc R . .
C14 C 0.4186(10) 0.8316(7) 0.1529(5) 0.089(3) Uani 1 1 d . . .
H14A H 0.4575 0.8910 0.1651 0.106 Uiso 1 1 calc R . .
H14B H 0.3611 0.8138 0.1858 0.106 Uiso 1 1 calc R . .
C15 C 0.4614(10) 0.7082(7) 0.1546(5) 0.102(4) Uani 1 1 d . . .
H15A H 0.4329 0.7039 0.1981 0.153 Uiso 1 1 calc R . .
H15B H 0.5243 0.6827 0.1472 0.153 Uiso 1 1 calc R . .
H15C H 0.3938 0.6808 0.1217 0.153 Uiso 1 1 calc R . .
C16 C 0.5513(8) 0.6215(6) 0.0075(4) 0.047(2) Uani 1 1 d . . .
C17 C 0.3363(9) 0.4978(5) 0.0315(4) 0.051(2) Uani 1 1 d . . .
C18 C 0.5689(7) 0.5138(5) 0.0931(4) 0.046(2) Uani 1 1 d . . .
C19 C 0.8361(9) 0.5154(7) 0.3418(6) 0.104(4) Uani 1 1 d . . .
H19A H 0.9244 0.5380 0.3482 0.155 Uiso 1 1 calc R . .
H19B H 0.8112 0.4563 0.3362 0.155 Uiso 1 1 calc R . .
H19C H 0.8003 0.5372 0.3799 0.155 Uiso 1 1 calc R . .
C20 C 0.8296(9) 0.6260(7) 0.2863(5) 0.078(3) Uani 1 1 d . . .
H20A H 0.8273 0.6381 0.2420 0.094 Uiso 1 1 calc R . .
H20B H 0.9135 0.6515 0.3061 0.094 Uiso 1 1 calc R . .
C21 C 0.7440(9) 0.6619(6) 0.3282(5) 0.074(3) Uani 1 1 d . . .
H21A H 0.7540 0.6571 0.3742 0.089 Uiso 1 1 calc R . .
H21B H 0.7624 0.7199 0.3265 0.089 Uiso 1 1 calc R . .
C22 C 0.5464(11) 0.7170(6) 0.3715(5) 0.098(4) Uani 1 1 d . . .
H22A H 0.5762 0.7103 0.4133 0.147 Uiso 1 1 calc R . .
H22B H 0.4668 0.7239 0.3757 0.147 Uiso 1 1 calc R . .
H22C H 0.6028 0.7649 0.3587 0.147 Uiso 1 1 calc R . .
C23 C 0.5357(11) 0.6415(6) 0.3192(4) 0.061(3) Uani 1 1 d . . .
C24 C 0.4118(10) 0.5927(6) 0.2863(4) 0.057(3) Uani 1 1 d . . .
C25 C 0.3078(11) 0.6164(7) 0.2878(5) 0.079(3) Uani 1 1 d . . .
H25 H 0.3103 0.6673 0.3126 0.094 Uiso 1 1 calc R . .
C26 C 0.2013(11) 0.5649(8) 0.2529(5) 0.076(3) Uani 1 1 d . . .
H26 H 0.1315 0.5813 0.2541 0.092 Uiso 1 1 calc R . .
C27 C 0.1950(10) 0.4889(7) 0.2159(5) 0.077(3) Uani 1 1 d . . .
H27 H 0.1224 0.4541 0.1918 0.092 Uiso 1 1 calc R . .
C28 C 0.3004(9) 0.4664(6) 0.2158(4) 0.056(2) Uani 1 1 d . . .
C29 C 0.3103(9) 0.3865(6) 0.1797(4) 0.055(3) Uani 1 1 d . . .
C30 C 0.1980(9) 0.3279(7) 0.1383(5) 0.093(4) Uani 1 1 d . . .
H30A H 0.1929 0.3446 0.0965 0.139 Uiso 1 1 calc R . .
H30B H 0.1258 0.3284 0.1613 0.139 Uiso 1 1 calc R . .
H30C H 0.2035 0.2731 0.1306 0.139 Uiso 1 1 calc R . .
C31 C 0.4316(9) 0.3015(6) 0.1552(5) 0.068(3) Uani 1 1 d . . .
H31A H 0.3877 0.2822 0.1116 0.082 Uiso 1 1 calc R . .
H31B H 0.4017 0.2586 0.1811 0.082 Uiso 1 1 calc R . .
C32 C 0.5690(10) 0.3199(6) 0.1486(5) 0.081(3) Uani 1 1 d . . .
H32A H 0.5861 0.2688 0.1330 0.097 Uiso 1 1 calc R . .
H32B H 0.5956 0.3551 0.1162 0.097 Uiso 1 1 calc R . .
C33 C 0.6240(12) 0.3043(7) 0.2595(6) 0.116(5) Uani 1 1 d . . .
H33A H 0.5403 0.2866 0.2714 0.174 Uiso 1 1 calc R . .
H33B H 0.6779 0.3323 0.2987 0.174 Uiso 1 1 calc R . .
H33C H 0.6456 0.2570 0.2389 0.174 Uiso 1 1 calc R . .
C34 C 0.3941(9) 0.5669(6) 0.4852(4) 0.057(3) Uani 1 1 d . . .
C35 C 0.5112(7) 0.4665(5) 0.4029(4) 0.046(2) Uani 1 1 d . . .
C36 C 0.3535(8) 0.4029(5) 0.4989(4) 0.044(2) Uani 1 1 d . . .
C37 C 0.1409(11) 0.4005(8) 0.3642(7) 0.132(5) Uani 1 1 d . . .
H37A H 0.0983 0.4178 0.3320 0.198 Uiso 1 1 calc R . .
H37B H 0.2081 0.3856 0.3444 0.198 Uiso 1 1 calc R . .
H37C H 0.1724 0.4449 0.4017 0.198 Uiso 1 1 calc R . .
C38 C -0.0611(12) 0.3366(8) 0.4087(6) 0.112(4) Uani 1 1 d . . .
H38A H -0.1265 0.2846 0.3935 0.134 Uiso 1 1 calc R . .
H38B H -0.0811 0.3792 0.3909 0.134 Uiso 1 1 calc R . .
C39 C -0.0497(9) 0.3579(6) 0.4840(5) 0.078(3) Uani 1 1 d . . .
H39A H 0.0148 0.4102 0.4993 0.094 Uiso 1 1 calc R . .
H39B H -0.1267 0.3622 0.5005 0.094 Uiso 1 1 calc R . .
C40 C -0.1664(9) 0.2861(7) 0.5958(5) 0.082(3) Uani 1 1 d . . .
H40A H -0.1468 0.3450 0.6049 0.123 Uiso 1 1 calc R . .
H40B H -0.1703 0.2667 0.6370 0.123 Uiso 1 1 calc R . .
H40C H -0.2447 0.2610 0.5706 0.123 Uiso 1 1 calc R . .
C41 C -0.0685(8) 0.2633(6) 0.5566(4) 0.056(2) Uani 1 1 d . . .
C42 C -0.0314(8) 0.1958(6) 0.5756(4) 0.050(2) Uani 1 1 d . . .
C43 C -0.0752(8) 0.1544(6) 0.6265(4) 0.063(3) Uani 1 1 d . . .
H43 H -0.1341 0.1681 0.6527 0.076 Uiso 1 1 calc R . .
C44 C -0.0313(10) 0.0932(7) 0.6382(5) 0.073(3) Uani 1 1 d . . .
H44 H -0.0612 0.0647 0.6721 0.087 Uiso 1 1 calc R . .
C45 C 0.0561(9) 0.0737(6) 0.6003(5) 0.068(3) Uani 1 1 d . . .
H45 H 0.0882 0.0336 0.6093 0.082 Uiso 1 1 calc R . .
C46 C 0.0965(8) 0.1142(6) 0.5485(4) 0.054(2) Uani 1 1 d . . .
C47 C 0.1893(9) 0.0993(6) 0.5028(5) 0.060(3) Uani 1 1 d . . .
C48 C 0.2387(9) 0.0324(6) 0.5126(5) 0.086(3) Uani 1 1 d . . .
H48A H 0.1715 -0.0176 0.5120 0.129 Uiso 1 1 calc R . .
H48B H 0.2861 0.0481 0.5546 0.129 Uiso 1 1 calc R . .
H48C H 0.2905 0.0235 0.4774 0.129 Uiso 1 1 calc R . .
C49 C 0.3037(10) 0.1329(7) 0.4132(5) 0.084(3) Uani 1 1 d . . .
H49A H 0.2642 0.0865 0.3774 0.101 Uiso 1 1 calc R . .
H49B H 0.3704 0.1215 0.4348 0.101 Uiso 1 1 calc R . .
C50 C 0.3541(10) 0.2119(7) 0.3855(6) 0.095(4) Uani 1 1 d . . .
H50A H 0.4044 0.2560 0.4202 0.114 Uiso 1 1 calc R . .
H50B H 0.4060 0.2032 0.3497 0.114 Uiso 1 1 calc R . .
C51 C 0.2125(11) 0.1985(9) 0.2966(6) 0.131(5) Uani 1 1 d . . .
H51A H 0.2812 0.1980 0.2704 0.197 Uiso 1 1 calc R . .
H51B H 0.1664 0.2283 0.2788 0.197 Uiso 1 1 calc R . .
H51C H 0.1603 0.1428 0.2955 0.197 Uiso 1 1 calc R . .
C52 C -0.1059(8) 0.1130(6) 0.3411(5) 0.057(3) Uani 1 1 d . . .
C53 C -0.1264(9) 0.1608(6) 0.2195(5) 0.062(3) Uani 1 1 d . . .
C54 C -0.3425(9) 0.0955(6) 0.2809(5) 0.060(3) Uani 1 1 d . . .
C55 C -0.0612(9) 0.0152(6) 0.2313(4) 0.057(3) Uani 1 1 d . . .
C56 C -0.2860(8) -0.0428(6) 0.2909(4) 0.057(3) Uani 1 1 d . . .
C57 C -0.2748(8) -0.0032(6) 0.1656(4) 0.052(2) 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
Mn1 N27 2.203(8) . ?
Mn1 N6 2.207(8) . ?
Mn1 N5 2.325(8) . ?
Mn1 N1 2.341(6) . ?
Mn1 N4 2.368(8) . ?
Mn1 N2 2.374(8) . ?
Mn1 N3 2.427(8) . ?
Mn2 C16 1.983(9) 2_665 ?
Mn2 C16 1.983(9) . ?
Mn2 C17 1.984(10) 2_665 ?
Mn2 C17 1.984(10) . ?
Mn2 C18 2.000(8) . ?
Mn2 C18 2.000(8) 2_665 ?
Mn3 N15 2.238(7) . ?
Mn3 N9 2.271(7) . ?
Mn3 N8 2.310(7) . ?
Mn3 N10 2.320(8) . ?
Mn3 N12 2.331(7) . ?
Mn3 N13 2.368(8) . ?
Mn3 N11 2.398(9) . ?
Mn4 C36 1.965(9) 2_666 ?
Mn4 C36 1.965(9) . ?
Mn4 C34 1.984(11) 2_666 ?
Mn4 C34 1.984(11) . ?
Mn4 C35 1.987(8) 2_666 ?
Mn4 C35 1.987(8) . ?
Mn5 N22 2.177(8) . ?
Mn5 N16 2.182(8) . ?
Mn5 N19 2.293(8) . ?
Mn5 N17 2.309(6) . ?
Mn5 N18 2.337(8) . ?
Mn5 N21 2.415(9) . ?
Mn5 N20 2.444(9) . ?
Mn6 C52 1.970(10) . ?
Mn6 C57 1.976(9) . ?
Mn6 C55 1.982(11) . ?
Mn6 C56 1.989(9) . ?
Mn6 C53 1.996(10) . ?
Mn6 C54 1.997(11) . ?
O10 H10A 0.8499 . ?
O10 H10B 0.8501 . ?
N1 C6 1.357(10) . ?
N1 C10 1.359(10) . ?
N2 C15 1.392(12) . ?
N2 C14 1.430(12) . ?
N2 H2 0.91(9) . ?
N3 C1 1.429(12) . ?
N3 C2 1.452(12) . ?
N3 H3 0.91(9) . ?
N4 C5 1.249(10) . ?
N4 C3 1.461(11) . ?
N5 C11 1.260(10) . ?
N5 C13 1.478(11) . ?
N6 C16 1.134(10) . ?
N7 C17 1.129(10) . ?
N8 C18 1.153(9) . ?
N9 C24 1.351(11) . ?
N9 C28 1.359(10) . ?
N10 C23 1.229(11) . ?
N10 C21 1.428(11) . ?
N11 C20 1.437(12) . ?
N11 C19 1.478(12) . ?
N11 H11 0.91(9) . ?
N12 C29 1.234(10) . ?
N12 C31 1.435(11) . ?
N13 C32 1.456(11) . ?
N13 C33 1.473(12) . ?
N13 H13 0.91(8) . ?
N14 C34 1.141(11) . ?
N15 C35 1.157(9) . ?
N16 C36 1.145(9) . ?
N17 C42 1.352(10) . ?
N17 C46 1.361(10) . ?
N18 C47 1.245(10) . ?
N18 C49 1.443(11) . ?
N19 C41 1.248(10) . ?
N19 C39 1.471(11) . ?
N20 C37 1.441(13) . ?
N20 C38 1.468(14) . ?
N20 H20 0.91(10) . ?
N21 C51 1.364(13) . ?
N21 C50 1.451(14) . ?
N21 H21 0.91(10) . ?
N22 C52 1.149(9) . ?
N23 C53 1.128(11) . ?
N24 C54 1.134(11) . ?
N25 C55 1.139(11) . ?
N26 C56 1.140(10) . ?
N27 C57 1.144(9) 1_665 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.516(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.511(12) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.483(12) . ?
C6 C7 1.380(11) . ?
C7 C8 1.368(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.363(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.473(12) . ?
C11 C12 1.510(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.558(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.519(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.508(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.484(13) . ?
C24 C25 1.378(13) . ?
C25 C26 1.364(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.384(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.492(13) . ?
C29 C30 1.498(12) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.517(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.513(14) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.500(12) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.481(12) . ?
C42 C43 1.383(11) . ?
C43 C44 1.371(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.364(13) . ?
C44 H44 0.9300 . ?
C45 C46 1.383(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.479(12) . ?
C47 C48 1.490(12) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.527(14) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C57 N27 1.144(9) 1_445 ?

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
N27 Mn1 N6 174.2(3) . . ?
N27 Mn1 N5 88.3(3) . . ?
N6 Mn1 N5 94.8(3) . . ?
N27 Mn1 N1 86.3(2) . . ?
N6 Mn1 N1 99.5(2) . . ?
N5 Mn1 N1 67.4(3) . . ?
N27 Mn1 N4 90.9(3) . . ?
N6 Mn1 N4 90.5(2) . . ?
N5 Mn1 N4 133.8(3) . . ?
N1 Mn1 N4 66.4(3) . . ?
N27 Mn1 N2 85.7(3) . . ?
N6 Mn1 N2 90.5(3) . . ?
N5 Mn1 N2 72.5(3) . . ?
N1 Mn1 N2 139.3(3) . . ?
N4 Mn1 N2 153.4(3) . . ?
N27 Mn1 N3 87.0(3) . . ?
N6 Mn1 N3 88.2(3) . . ?
N5 Mn1 N3 156.4(3) . . ?
N1 Mn1 N3 135.2(3) . . ?
N4 Mn1 N3 69.5(3) . . ?
N2 Mn1 N3 84.0(3) . . ?
C16 Mn2 C16 180.000(1) 2_665 . ?
C16 Mn2 C17 90.9(3) 2_665 2_665 ?
C16 Mn2 C17 89.1(4) . 2_665 ?
C16 Mn2 C17 89.1(3) 2_665 . ?
C16 Mn2 C17 90.9(3) . . ?
C17 Mn2 C17 180.0(5) 2_665 . ?
C16 Mn2 C18 89.2(3) 2_665 . ?
C16 Mn2 C18 90.8(3) . . ?
C17 Mn2 C18 88.7(3) 2_665 . ?
C17 Mn2 C18 91.3(3) . . ?
C16 Mn2 C18 90.8(3) 2_665 2_665 ?
C16 Mn2 C18 89.2(3) . 2_665 ?
C17 Mn2 C18 91.3(3) 2_665 2_665 ?
C17 Mn2 C18 88.7(3) . 2_665 ?
C18 Mn2 C18 180.0(5) . 2_665 ?
N15 Mn3 N9 84.5(2) . . ?
N15 Mn3 N8 172.3(3) . . ?
N9 Mn3 N8 87.9(2) . . ?
N15 Mn3 N10 86.2(3) . . ?
N9 Mn3 N10 68.5(3) . . ?
N8 Mn3 N10 91.6(2) . . ?
N15 Mn3 N12 94.9(2) . . ?
N9 Mn3 N12 68.7(3) . . ?
N8 Mn3 N12 81.6(2) . . ?
N10 Mn3 N12 136.9(3) . . ?
N15 Mn3 N13 94.0(3) . . ?
N9 Mn3 N13 139.7(3) . . ?
N8 Mn3 N13 91.5(3) . . ?
N10 Mn3 N13 151.7(3) . . ?
N12 Mn3 N13 71.3(3) . . ?
N15 Mn3 N11 94.5(3) . . ?
N9 Mn3 N11 139.2(3) . . ?
N8 Mn3 N11 91.7(3) . . ?
N10 Mn3 N11 70.7(3) . . ?
N12 Mn3 N11 151.4(3) . . ?
N13 Mn3 N11 81.1(3) . . ?
C36 Mn4 C36 180.000(1) 2_666 . ?
C36 Mn4 C34 90.7(4) 2_666 2_666 ?
C36 Mn4 C34 89.3(4) . 2_666 ?
C36 Mn4 C34 89.3(4) 2_666 . ?
C36 Mn4 C34 90.7(4) . . ?
C34 Mn4 C34 180.000(3) 2_666 . ?
C36 Mn4 C35 91.1(3) 2_666 2_666 ?
C36 Mn4 C35 88.9(3) . 2_666 ?
C34 Mn4 C35 92.1(3) 2_666 2_666 ?
C34 Mn4 C35 87.9(3) . 2_666 ?
C36 Mn4 C35 88.9(3) 2_666 . ?
C36 Mn4 C35 91.1(3) . . ?
C34 Mn4 C35 87.9(3) 2_666 . ?
C34 Mn4 C35 92.1(3) . . ?
C35 Mn4 C35 180.000(2) 2_666 . ?
N22 Mn5 N16 170.7(3) . . ?
N22 Mn5 N19 89.3(3) . . ?
N16 Mn5 N19 89.6(3) . . ?
N22 Mn5 N17 88.2(3) . . ?
N16 Mn5 N17 99.9(2) . . ?
N19 Mn5 N17 67.9(3) . . ?
N22 Mn5 N18 93.5(3) . . ?
N16 Mn5 N18 93.9(3) . . ?
N19 Mn5 N18 135.0(3) . . ?
N17 Mn5 N18 67.2(3) . . ?
N22 Mn5 N21 94.0(3) . . ?
N16 Mn5 N21 82.9(3) . . ?
N19 Mn5 N21 153.3(3) . . ?
N17 Mn5 N21 138.6(3) . . ?
N18 Mn5 N21 71.3(3) . . ?
N22 Mn5 N20 83.0(3) . . ?
N16 Mn5 N20 87.9(3) . . ?
N19 Mn5 N20 72.0(3) . . ?
N17 Mn5 N20 139.1(3) . . ?
N18 Mn5 N20 152.9(3) . . ?
N21 Mn5 N20 82.1(4) . . ?
C52 Mn6 C57 172.4(4) . . ?
C52 Mn6 C55 87.2(4) . . ?
C57 Mn6 C55 85.3(4) . . ?
C52 Mn6 C56 91.6(4) . . ?
C57 Mn6 C56 88.7(3) . . ?
C55 Mn6 C56 91.0(4) . . ?
C52 Mn6 C53 89.6(4) . . ?
C57 Mn6 C53 90.8(4) . . ?
C55 Mn6 C53 93.9(4) . . ?
C56 Mn6 C53 175.0(4) . . ?
C52 Mn6 C54 92.7(4) . . ?
C57 Mn6 C54 94.9(4) . . ?
C55 Mn6 C54 177.2(4) . . ?
C56 Mn6 C54 86.2(4) . . ?
C53 Mn6 C54 88.8(4) . . ?
H10A O10 H10B 108.1 . . ?
C6 N1 C10 120.4(8) . . ?
C6 N1 Mn1 120.6(6) . . ?
C10 N1 Mn1 118.9(6) . . ?
C15 N2 C14 113.2(10) . . ?
C15 N2 Mn1 117.4(7) . . ?
C14 N2 Mn1 109.2(6) . . ?
C15 N2 H2 105(6) . . ?
C14 N2 H2 105(6) . . ?
Mn1 N2 H2 105(6) . . ?
C1 N3 C2 109.7(9) . . ?
C1 N3 Mn1 126.1(7) . . ?
C2 N3 Mn1 107.9(6) . . ?
C1 N3 H3 104(7) . . ?
C2 N3 H3 104(7) . . ?
Mn1 N3 H3 104(7) . . ?
C5 N4 C3 118.6(8) . . ?
C5 N4 Mn1 123.0(7) . . ?
C3 N4 Mn1 118.3(6) . . ?
C11 N5 C13 122.3(8) . . ?
C11 N5 Mn1 123.3(6) . . ?
C13 N5 Mn1 114.3(6) . . ?
C16 N6 Mn1 162.6(7) . . ?
C18 N8 Mn3 148.7(6) . . ?
C24 N9 C28 121.3(9) . . ?
C24 N9 Mn3 119.2(7) . . ?
C28 N9 Mn3 119.5(6) . . ?
C23 N10 C21 119.8(9) . . ?
C23 N10 Mn3 119.4(7) . . ?
C21 N10 Mn3 118.7(7) . . ?
C20 N11 C19 112.5(8) . . ?
C20 N11 Mn3 108.5(7) . . ?
C19 N11 Mn3 116.5(6) . . ?
C20 N11 H11 106(6) . . ?
C19 N11 H11 106(7) . . ?
Mn3 N11 H11 106(6) . . ?
C29 N12 C31 121.5(9) . . ?
C29 N12 Mn3 121.2(7) . . ?
C31 N12 Mn3 117.1(6) . . ?
C32 N13 C33 112.6(8) . . ?
C32 N13 Mn3 106.4(6) . . ?
C33 N13 Mn3 116.6(7) . . ?
C32 N13 H13 107(6) . . ?
C33 N13 H13 107(6) . . ?
Mn3 N13 H13 107(6) . . ?
C35 N15 Mn3 150.7(7) . . ?
C36 N16 Mn5 155.8(7) . . ?
C42 N17 C46 120.2(7) . . ?
C42 N17 Mn5 119.6(6) . . ?
C46 N17 Mn5 120.0(6) . . ?
C47 N18 C49 119.2(9) . . ?
C47 N18 Mn5 122.8(7) . . ?
C49 N18 Mn5 117.7(6) . . ?
C41 N19 C39 121.3(9) . . ?
C41 N19 Mn5 122.7(7) . . ?
C39 N19 Mn5 115.9(6) . . ?
C37 N20 C38 117.9(11) . . ?
C37 N20 Mn5 125.7(8) . . ?
C38 N20 Mn5 107.2(6) . . ?
C37 N20 H20 100(7) . . ?
C38 N20 H20 100(7) . . ?
Mn5 N20 H20 100(7) . . ?
C51 N21 C50 113.6(10) . . ?
C51 N21 Mn5 121.5(8) . . ?
C50 N21 Mn5 107.5(7) . . ?
C51 N21 H21 104(7) . . ?
C50 N21 H21 104(7) . . ?
Mn5 N21 H21 104(7) . . ?
C52 N22 Mn5 155.4(7) . . ?
C57 N27 Mn1 147.5(7) 1_665 . ?
N3 C1 H1A 109.5 . . ?
N3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C2 C3 110.1(9) . . ?
N3 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
N3 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
N4 C3 C2 109.1(8) . . ?
N4 C3 H3A 109.9 . . ?
C2 C3 H3A 109.9 . . ?
N4 C3 H3B 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C5 C6 115.7(9) . . ?
N4 C5 C4 126.4(9) . . ?
C6 C5 C4 117.9(9) . . ?
N1 C6 C7 119.6(9) . . ?
N1 C6 C5 114.0(8) . . ?
C7 C6 C5 126.4(9) . . ?
C8 C7 C6 119.8(9) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 121.0(9) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 118.4(9) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N1 C10 C9 120.8(9) . . ?
N1 C10 C11 115.0(8) . . ?
C9 C10 C11 124.2(9) . . ?
N5 C11 C10 115.3(8) . . ?
N5 C11 C12 127.8(9) . . ?
C10 C11 C12 116.9(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 C14 107.1(8) . . ?
N5 C13 H13A 110.3 . . ?
C14 C13 H13A 110.3 . . ?
N5 C13 H13B 110.3 . . ?
C14 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
N2 C14 C13 107.5(9) . . ?
N2 C14 H14A 110.2 . . ?
C13 C14 H14A 110.2 . . ?
N2 C14 H14B 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 Mn2 177.0(7) . . ?
N7 C17 Mn2 179.1(9) . . ?
N8 C18 Mn2 175.8(8) . . ?
N11 C19 H19A 109.5 . . ?
N11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N11 C20 C21 110.8(8) . . ?
N11 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
N11 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N10 C21 C20 107.1(8) . . ?
N10 C21 H21A 110.3 . . ?
C20 C21 H21A 110.3 . . ?
N10 C21 H21B 110.3 . . ?
C20 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N10 C23 C24 116.4(9) . . ?
N10 C23 C22 125.8(10) . . ?
C24 C23 C22 117.8(10) . . ?
N9 C24 C25 119.3(10) . . ?
N9 C24 C23 113.5(9) . . ?
C25 C24 C23 127.1(10) . . ?
C26 C25 C24 119.8(11) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 121.3(11) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 117.6(11) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
N9 C28 C27 120.6(10) . . ?
N9 C28 C29 114.3(9) . . ?
C27 C28 C29 125.1(10) . . ?
N12 C29 C28 116.1(9) . . ?
N12 C29 C30 127.0(10) . . ?
C28 C29 C30 116.9(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N12 C31 C32 108.9(8) . . ?
N12 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
N12 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
N13 C32 C31 110.0(8) . . ?
N13 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
N13 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
N13 C33 H33A 109.5 . . ?
N13 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N13 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N14 C34 Mn4 175.8(10) . . ?
N15 C35 Mn4 176.4(8) . . ?
N16 C36 Mn4 178.1(7) . . ?
N20 C37 H37A 109.5 . . ?
N20 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N20 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N20 C38 C39 108.5(9) . . ?
N20 C38 H38A 110.0 . . ?
C39 C38 H38A 110.0 . . ?
N20 C38 H38B 110.0 . . ?
C39 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
N19 C39 C38 107.3(9) . . ?
N19 C39 H39A 110.2 . . ?
C38 C39 H39A 110.2 . . ?
N19 C39 H39B 110.2 . . ?
C38 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N19 C41 C42 116.2(9) . . ?
N19 C41 C40 128.1(9) . . ?
C42 C41 C40 115.6(8) . . ?
N17 C42 C43 120.2(9) . . ?
N17 C42 C41 113.3(7) . . ?
C43 C42 C41 126.5(9) . . ?
C44 C43 C42 119.6(10) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C45 C44 C43 120.2(9) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.5(10) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
N17 C46 C45 120.3(9) . . ?
N17 C46 C47 114.0(8) . . ?
C45 C46 C47 125.7(10) . . ?
N18 C47 C46 115.6(9) . . ?
N18 C47 C48 128.2(10) . . ?
C46 C47 C48 116.2(9) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N18 C49 C50 108.3(9) . . ?
N18 C49 H49A 110.0 . . ?
C50 C49 H49A 110.0 . . ?
N18 C49 H49B 110.0 . . ?
C50 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
N21 C50 C49 110.9(9) . . ?
N21 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
N21 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.0 . . ?
N21 C51 H51A 109.5 . . ?
N21 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N21 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N22 C52 Mn6 173.6(8) . . ?
N23 C53 Mn6 177.1(10) . . ?
N24 C54 Mn6 177.7(9) . . ?
N25 C55 Mn6 175.3(9) . . ?
N26 C56 Mn6 175.7(9) . . ?
N27 C57 Mn6 168.5(8) 1_445 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.107


_exptl_crystal_preparation       'Magnetic properties'
