# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2012


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#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_g1884
_database_code_depnum_ccdc_archive 'CCDC 883027'
#TrackingRef 'g1884F.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C150 H216 N18 O18 Mn7 , 3(C3 H5 O3) , 10.5(C H4 O) '
_chemical_formula_sum            'C169.50 H273 Mn7 N18 O37.50'
_chemical_formula_weight         3547.64

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           hexagonal
_symmetry_space_group_name_H-M   R-3

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

_cell_length_a                   32.152(3)
_cell_length_b                   32.152(3)
_cell_length_c                   31.611(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     28300(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9102
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.00

_exptl_crystal_description       'hexagonal plates'
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11346
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8170
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_process_details   'SADABS 2008/1 (Bruker AXS, 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  'graphit monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            145699
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11055
_reflns_number_gt                9460
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v2009.11-0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2009.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0757P)²+158.8334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11055
_refine_ls_number_parameters     758
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1669
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.165
_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 0.290826(17) 0.528703(16) 0.556991(14) 0.02312(14) Uani 1 1 d . . .
Mn2 Mn 0.3333 0.6667 0.6667 0.0184(2) Uani 1 6 d S . .
O11 O 0.33406(8) 0.58228(7) 0.52429(6) 0.0240(4) Uani 1 1 d . . .
O12 O 0.33579(8) 0.51008(8) 0.57266(7) 0.0279(5) Uani 1 1 d . . .
O401 O 0.27823(12) 0.48515(10) 0.49635(8) 0.0410(6) Uani 1 1 d . . .
H41O H 0.2530(16) 0.4660(16) 0.4936(14) 0.036(12) Uiso 1 1 d . . .
C401 C 0.31674(17) 0.48595(18) 0.47322(13) 0.0526(11) Uani 1 1 d . . .
H40A H 0.3065 0.4758 0.4440 0.079 Uiso 1 1 calc R . .
H40B H 0.3257 0.4640 0.4865 0.079 Uiso 1 1 calc R . .
H40C H 0.3444 0.5186 0.4733 0.079 Uiso 1 1 calc R . .
N11 N 0.23816(9) 0.53966(9) 0.53840(8) 0.0254(5) Uani 1 1 d . . .
N12 N 0.23724(10) 0.47115(9) 0.58389(9) 0.0293(6) Uani 1 1 d . . .
N41 N 0.30704(10) 0.57565(10) 0.61206(8) 0.0281(6) Uani 1 1 d . . .
C1 C 0.33299(11) 0.62242(11) 0.52172(9) 0.0225(6) Uani 1 1 d . . .
C2 C 0.28880(10) 0.62250(10) 0.52056(9) 0.0213(6) Uani 1 1 d . . .
C11 C 0.24292(11) 0.57796(11) 0.52019(9) 0.0251(6) Uani 1 1 d . . .
C12 C 0.20104(12) 0.57494(12) 0.49605(11) 0.0298(7) Uani 1 1 d . . .
H12A H 0.1858 0.5454 0.4792 0.045 Uiso 1 1 calc R . .
H12B H 0.2125 0.6028 0.4772 0.045 Uiso 1 1 calc R . .
H12C H 0.1776 0.5747 0.5160 0.045 Uiso 1 1 calc R . .
C13 C 0.19168(12) 0.49494(12) 0.54013(12) 0.0326(7) Uani 1 1 d . . .
H13A H 0.1881 0.4747 0.5153 0.039 Uiso 1 1 calc R . .
H13B H 0.1652 0.5023 0.5397 0.039 Uiso 1 1 calc R . .
C14 C 0.18938(12) 0.46831(12) 0.58065(12) 0.0355(8) Uani 1 1 d . . .
C15 C 0.18381(14) 0.49379(14) 0.61920(13) 0.0425(9) Uani 1 1 d . . .
H15A H 0.2097 0.5274 0.6194 0.064 Uiso 1 1 calc R . .
H15B H 0.1854 0.4778 0.6451 0.064 Uiso 1 1 calc R . .
H15C H 0.1528 0.4925 0.6179 0.064 Uiso 1 1 calc R . .
C16 C 0.14752(14) 0.41686(13) 0.57709(17) 0.0514(11) Uani 1 1 d . . .
H16A H 0.1553 0.3993 0.5562 0.077 Uiso 1 1 calc R . .
H16B H 0.1186 0.4173 0.5681 0.077 Uiso 1 1 calc R . .
H16C H 0.1418 0.4009 0.6046 0.077 Uiso 1 1 calc R . .
C17 C 0.24240(12) 0.43951(11) 0.60485(11) 0.0314(7) Uani 1 1 d . . .
H17A H 0.2140 0.4137 0.6166 0.038 Uiso 1 1 calc R . .
C41 C 0.31714(11) 0.60944(11) 0.63172(9) 0.0234(6) Uani 1 1 d . . .
C101 C 0.33092(12) 0.47429(11) 0.59640(10) 0.0278(7) Uani 1 1 d . . .
C102 C 0.28588(13) 0.43888(12) 0.61232(10) 0.0304(7) Uani 1 1 d . . .
C103 C 0.28207(13) 0.40024(12) 0.63677(11) 0.0335(7) Uani 1 1 d . . .
H10A H 0.2514 0.3767 0.6469 0.040 Uiso 1 1 calc R . .
C104 C 0.32104(14) 0.39570(12) 0.64621(11) 0.0355(8) Uani 1 1 d . . .
C105 C 0.36548(13) 0.43149(12) 0.63054(11) 0.0350(8) Uani 1 1 d . . .
H10B H 0.3930 0.4289 0.6369 0.042 Uiso 1 1 calc R . .
C106 C 0.37221(13) 0.47045(12) 0.60640(11) 0.0321(7) Uani 1 1 d . . .
C110 C 0.31561(15) 0.35187(13) 0.67075(13) 0.0428(9) Uani 1 1 d . . .
C111 C 0.36342(17) 0.36006(16) 0.68806(16) 0.0572(12) Uani 1 1 d . . .
H11A H 0.3782 0.3891 0.7055 0.086 Uiso 1 1 calc R . .
H11B H 0.3848 0.3639 0.6645 0.086 Uiso 1 1 calc R . .
H11C H 0.3579 0.3324 0.7053 0.086 Uiso 1 1 calc R . .
C112 C 0.2953(2) 0.30873(16) 0.64102(17) 0.0769(17) Uani 1 1 d . . .
H11D H 0.3188 0.3144 0.6188 0.115 Uiso 1 1 calc R . .
H11E H 0.2656 0.3042 0.6281 0.115 Uiso 1 1 calc R . .
H11F H 0.2884 0.2799 0.6570 0.115 Uiso 1 1 calc R . .
C113 C 0.28196(18) 0.34127(19) 0.70837(16) 0.0639(13) Uani 1 1 d . . .
H11G H 0.2944 0.3698 0.7265 0.096 Uiso 1 1 calc R . .
H11H H 0.2799 0.3144 0.7247 0.096 Uiso 1 1 calc R . .
H11I H 0.2499 0.3328 0.6981 0.096 Uiso 1 1 calc R . .
C120 C 0.42229(13) 0.50808(13) 0.59002(12) 0.0367(8) Uani 1 1 d . . .
C121 C 0.46162(15) 0.49826(16) 0.60602(16) 0.0543(11) Uani 1 1 d . . .
H12D H 0.4619 0.4985 0.6370 0.082 Uiso 1 1 calc R . .
H12E H 0.4929 0.5232 0.5954 0.082 Uiso 1 1 calc R . .
H12F H 0.4552 0.4668 0.5958 0.082 Uiso 1 1 calc R . .
C122 C 0.43590(13) 0.55880(13) 0.60509(12) 0.0387(8) Uani 1 1 d . . .
H12G H 0.4374 0.5600 0.6361 0.058 Uiso 1 1 calc R . .
H12H H 0.4117 0.5666 0.5954 0.058 Uiso 1 1 calc R . .
H12I H 0.4673 0.5821 0.5935 0.058 Uiso 1 1 calc R . .
C123 C 0.42254(15) 0.50690(14) 0.54182(13) 0.0436(9) Uani 1 1 d . . .
H12J H 0.3989 0.5149 0.5308 0.065 Uiso 1 1 calc R . .
H12K H 0.4143 0.4747 0.5322 0.065 Uiso 1 1 calc R . .
H12L H 0.4546 0.5303 0.5314 0.065 Uiso 1 1 calc R . .
Mn3 Mn 0.311069(18) 0.535380(17) 0.278012(16) 0.02909(15) Uani 1 1 d . . .
Mn4 Mn 0.3333 0.6667 0.1667 0.0329(3) Uani 1 6 d S . .
O31 O 0.34729(8) 0.58976(8) 0.31215(7) 0.0266(5) Uani 1 1 d . . .
O32 O 0.36236(8) 0.52511(8) 0.26453(8) 0.0330(5) Uani 1 1 d . . .
O403 O 0.29903(13) 0.49038(11) 0.33931(11) 0.0585(9) Uani 1 1 d . . .
H43O H 0.293(2) 0.506(2) 0.358(2) 0.10(2) Uiso 1 1 d . . .
C403 C 0.3127(4) 0.4593(3) 0.3494(3) 0.135(3) Uani 1 1 d U . .
H40D H 0.2856 0.4307 0.3619 0.203 Uiso 1 1 calc R . .
H40E H 0.3391 0.4739 0.3698 0.203 Uiso 1 1 calc R . .
H40F H 0.3235 0.4501 0.3239 0.203 Uiso 1 1 calc R . .
N31 N 0.25199(10) 0.53578(10) 0.29498(11) 0.0353(7) Uani 1 1 d . . .
N32 N 0.26373(11) 0.47429(11) 0.25134(12) 0.0460(8) Uani 1 1 d . . .
N43 N 0.32231(12) 0.58146(12) 0.22318(10) 0.0402(7) Uani 1 1 d . . .
C3 C 0.33979(11) 0.62624(11) 0.31411(9) 0.0239(6) Uani 1 1 d . . .
C4 C 0.29294(11) 0.61946(11) 0.31501(10) 0.0241(6) Uani 1 1 d . . .
C31 C 0.25093(11) 0.57169(11) 0.31446(10) 0.0265(7) Uani 1 1 d . . .
C32 C 0.20576(12) 0.56172(12) 0.33795(12) 0.0334(8) Uani 1 1 d . . .
H32A H 0.1935 0.5317 0.3539 0.050 Uiso 1 1 calc R . .
H32B H 0.1814 0.5588 0.3176 0.050 Uiso 1 1 calc R . .
H32C H 0.2132 0.5882 0.3575 0.050 Uiso 1 1 calc R . .
C33 C 0.21020(14) 0.48765(14) 0.29515(16) 0.0503(10) Uani 1 1 d U . .
H33A H 0.1803 0.4894 0.2954 0.060 Uiso 1 1 calc R . .
H33B H 0.2105 0.4699 0.3206 0.060 Uiso 1 1 calc R . .
C34 C 0.21249(15) 0.46231(18) 0.25549(19) 0.0668(15) Uani 1 1 d U . .
C35 C 0.2012(2) 0.4823(3) 0.21642(19) 0.091(2) Uani 1 1 d U . .
H35A H 0.2029 0.4653 0.1913 0.136 Uiso 1 1 calc R . .
H35B H 0.2246 0.5166 0.2138 0.136 Uiso 1 1 calc R . .
H35C H 0.1689 0.4778 0.2189 0.136 Uiso 1 1 calc R . .
C36 C 0.17857(19) 0.4077(2) 0.2631(3) 0.103(2) Uani 1 1 d U . .
H36A H 0.1940 0.3957 0.2824 0.155 Uiso 1 1 calc R . .
H36B H 0.1719 0.3906 0.2361 0.155 Uiso 1 1 calc R . .
H36C H 0.1484 0.4024 0.2756 0.155 Uiso 1 1 calc R . .
C37 C 0.27466(14) 0.44631(14) 0.23059(14) 0.0456(9) Uani 1 1 d . . .
H37A H 0.2486 0.4182 0.2186 0.055 Uiso 1 1 calc R . .
C43 C 0.32685(13) 0.61292(15) 0.20259(11) 0.0380(8) Uani 1 1 d . . .
C301 C 0.36392(13) 0.49209(12) 0.24100(11) 0.0310(7) Uani 1 1 d . . .
C302 C 0.32154(13) 0.45310(13) 0.22374(12) 0.0361(8) Uani 1 1 d . . .
C303 C 0.32415(14) 0.41753(13) 0.19927(12) 0.0377(8) Uani 1 1 d . . .
H30A H 0.2954 0.3918 0.1879 0.045 Uiso 1 1 calc R . .
C304 C 0.36678(14) 0.41911(13) 0.19152(11) 0.0365(8) Uani 1 1 d . . .
C305 C 0.40837(14) 0.45838(13) 0.20883(11) 0.0367(8) Uani 1 1 d . . .
H30B H 0.4384 0.4603 0.2035 0.044 Uiso 1 1 calc R . .
C306 C 0.40844(13) 0.49429(13) 0.23301(11) 0.0344(8) Uani 1 1 d . . .
C310 C 0.37054(15) 0.38002(13) 0.16659(12) 0.0391(8) Uani 1 1 d . . .
C311 C 0.4041(2) 0.40114(19) 0.12908(18) 0.0798(18) Uani 1 1 d . . .
H31A H 0.4047 0.3753 0.1131 0.120 Uiso 1 1 calc R . .
H31B H 0.4366 0.4238 0.1392 0.120 Uiso 1 1 calc R . .
H31C H 0.3928 0.4180 0.1107 0.120 Uiso 1 1 calc R . .
C312 C 0.3867(3) 0.3536(2) 0.19542(17) 0.0798(19) Uani 1 1 d . . .
H31D H 0.3622 0.3365 0.2172 0.120 Uiso 1 1 calc R . .
H31E H 0.4170 0.3766 0.2090 0.120 Uiso 1 1 calc R . .
H31F H 0.3913 0.3304 0.1789 0.120 Uiso 1 1 calc R . .
C313 C 0.3215(2) 0.34246(19) 0.14828(18) 0.0699(15) Uani 1 1 d . . .
H31G H 0.2986 0.3268 0.1714 0.105 Uiso 1 1 calc R . .
H31H H 0.3252 0.3183 0.1324 0.105 Uiso 1 1 calc R . .
H31I H 0.3096 0.3584 0.1294 0.105 Uiso 1 1 calc R . .
C320 C 0.45503(14) 0.53560(14) 0.25157(14) 0.0424(9) Uani 1 1 d . . .
C321 C 0.45227(17) 0.53390(16) 0.29995(14) 0.0537(11) Uani 1 1 d . . .
H32D H 0.4487 0.5034 0.3099 0.081 Uiso 1 1 calc R . .
H32E H 0.4246 0.5366 0.3092 0.081 Uiso 1 1 calc R . .
H32F H 0.4818 0.5606 0.3117 0.081 Uiso 1 1 calc R . .
C322 C 0.46318(14) 0.58411(14) 0.23546(14) 0.0437(9) Uani 1 1 d . . .
H32G H 0.4931 0.6100 0.2474 0.066 Uiso 1 1 calc R . .
H32H H 0.4362 0.5883 0.2442 0.066 Uiso 1 1 calc R . .
H32I H 0.4654 0.5850 0.2045 0.066 Uiso 1 1 calc R . .
C323 C 0.49940(17) 0.53207(19) 0.2387(2) 0.0718(16) Uani 1 1 d . . .
H32J H 0.4966 0.5025 0.2502 0.108 Uiso 1 1 calc R . .
H32K H 0.5285 0.5598 0.2499 0.108 Uiso 1 1 calc R . .
H32L H 0.5014 0.5317 0.2077 0.108 Uiso 1 1 calc R . .
C20L C 0.1267(3) 0.3617(3) 0.3851(3) 0.135(3) Uani 1 1 d . . .
H20C H 0.0977 0.3315 0.3781 0.203 Uiso 1 1 calc R . .
H20D H 0.1551 0.3593 0.3779 0.203 Uiso 1 1 calc R . .
H20E H 0.1272 0.3880 0.3689 0.203 Uiso 1 1 calc R . .
C21L C 0.1271(2) 0.3719(2) 0.4328(2) 0.0857(19) Uani 1 1 d . . .
H20B H 0.0985 0.3751 0.4396 0.103 Uiso 1 1 calc R . .
C22L C 0.17184(19) 0.4180(2) 0.4440(2) 0.0739(17) Uani 1 1 d . . .
O21L O 0.12523(15) 0.33454(15) 0.45735(17) 0.0961(14) Uani 1 1 d . . .
H20A H 0.1254 0.3410 0.4831 0.144 Uiso 1 1 calc R . .
O22L O 0.19973(14) 0.41299(15) 0.46929(16) 0.0908(13) Uani 1 1 d . . .
O23L O 0.17886(14) 0.45716(16) 0.42822(14) 0.0852(12) Uani 1 1 d . . .
O1M O 0.26423(11) 0.52270(11) 0.39870(9) 0.0524(7) Uani 1 1 d D . .
C1M C 0.29125(16) 0.56800(15) 0.41896(12) 0.0464(9) Uani 1 1 d D . .
H1M1 H 0.2971 0.5631 0.4485 0.070 Uiso 1 1 calc R . .
H1M2 H 0.2733 0.5852 0.4180 0.070 Uiso 1 1 calc R . .
H1M3 H 0.3220 0.5869 0.4044 0.070 Uiso 1 1 calc R . .
O2M O 0.0960(7) 0.4644(7) 0.3902(5) 0.220(7) Uani 0.60 1 d PDU A 1
C2M C 0.1116(6) 0.4782(5) 0.4300(5) 0.095(4) Uani 0.60 1 d PDU A 1
H2M1 H 0.1302 0.5134 0.4314 0.142 Uiso 0.60 1 calc PR A 1
H2M2 H 0.1319 0.4650 0.4386 0.142 Uiso 0.60 1 calc PR A 1
H2M3 H 0.0840 0.4664 0.4492 0.142 Uiso 0.60 1 calc PR A 1
O2MB O 0.0990(17) 0.4678(12) 0.4334(13) 0.28(2) Uani 0.40 1 d PDU B 2
C2MB C 0.1048(5) 0.5075(6) 0.4115(5) 0.080(4) Uani 0.40 1 d PDU B 2
H2M4 H 0.0959 0.5265 0.4297 0.120 Uiso 0.40 1 calc PR B 2
H2M5 H 0.0843 0.4971 0.3863 0.120 Uiso 0.40 1 calc PR B 2
H2M6 H 0.1385 0.5272 0.4029 0.120 Uiso 0.40 1 calc PR B 2
O3M O 0.0765(2) 0.4612(2) 0.5164(3) 0.152(2) Uani 1 1 d DU . .
C3M C 0.0298(3) 0.4479(3) 0.5071(3) 0.129(3) Uani 1 1 d DU . .
H3M1 H 0.0112 0.4404 0.5334 0.193 Uiso 1 1 calc R . .
H3M2 H 0.0159 0.4195 0.4888 0.193 Uiso 1 1 calc R . .
H3M3 H 0.0289 0.4743 0.4925 0.193 Uiso 1 1 calc R . .
O4M O 0.1318(7) 0.5805(8) 0.4095(7) 0.220(8) Uani 0.50 1 d PDU . .
C4M C 0.0892(7) 0.5809(8) 0.4195(7) 0.149(7) Uani 0.50 1 d PDU . .
H4M1 H 0.0714 0.5568 0.4413 0.224 Uiso 0.50 1 calc PR . .
H4M2 H 0.0692 0.5735 0.3941 0.224 Uiso 0.50 1 calc PR . .
H4M3 H 0.0972 0.6127 0.4301 0.224 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O12 1.887(2) . ?
Mn1 O11 1.890(2) . ?
Mn1 N12 1.982(3) . ?
Mn1 N11 1.983(3) . ?
Mn1 N41 2.189(3) . ?
Mn1 O401 2.287(3) . ?
Mn1 Mn2 5.2442(6) . ?
Mn1 Mn1 6.8152(10) 2_665 ?
Mn2 C41 1.979(3) 2_665 ?
Mn2 C41 1.979(3) 15_556 ?
Mn2 C41 1.980(3) 3_565 ?
Mn2 C41 1.980(3) . ?
Mn2 C41 1.980(3) 13_566 ?
Mn2 C41 1.980(3) 14_456 ?
O11 C1 1.310(4) . ?
O12 C101 1.316(4) . ?
O401 C401 1.427(5) . ?
O401 H41O 0.74(4) . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
N11 C11 1.297(4) . ?
N11 C13 1.468(4) . ?
N12 C17 1.292(4) . ?
N12 C14 1.499(4) . ?
N41 C41 1.149(4) . ?
C1 C2 1.422(4) 2_665 ?
C1 C2 1.423(4) . ?
C2 C1 1.422(4) 3_565 ?
C2 C11 1.454(4) . ?
C11 C12 1.508(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.522(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.528(5) . ?
C14 C16 1.528(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C102 1.428(5) . ?
C17 H17A 0.9500 . ?
C101 C102 1.413(5) . ?
C101 C106 1.429(5) . ?
C102 C103 1.416(5) . ?
C103 C104 1.365(5) . ?
C103 H10A 0.9500 . ?
C104 C105 1.402(5) . ?
C104 C110 1.540(5) . ?
C105 C106 1.388(5) . ?
C105 H10B 0.9500 . ?
C106 C120 1.541(5) . ?
C110 C111 1.526(6) . ?
C110 C112 1.526(6) . ?
C110 C113 1.527(6) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C120 C123 1.524(5) . ?
C120 C121 1.534(5) . ?
C120 C122 1.538(5) . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C123 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C123 H12L 0.9800 . ?
Mn3 O31 1.882(2) . ?
Mn3 O32 1.885(2) . ?
Mn3 N32 1.974(3) . ?
Mn3 N31 1.980(3) . ?
Mn3 N43 2.190(3) . ?
Mn3 O403 2.332(3) . ?
Mn3 Mn4 5.2628(6) . ?
Mn3 Mn3 6.7770(11) 2_665 ?
Mn4 C43 1.990(4) 15 ?
Mn4 C43 1.990(4) 2_665 ?
Mn4 C43 1.990(4) . ?
Mn4 C43 1.990(4) 13_565 ?
Mn4 C43 1.990(4) 14_455 ?
Mn4 C43 1.990(4) 3_565 ?
O31 C3 1.312(4) . ?
O32 C301 1.318(4) . ?
O403 C403 1.315(7) . ?
O403 H43O 0.85(7) . ?
C403 H40D 0.9800 . ?
C403 H40E 0.9800 . ?
C403 H40F 0.9800 . ?
N31 C31 1.324(4) . ?
N31 C33 1.456(5) . ?
N32 C37 1.296(5) . ?
N32 C34 1.498(5) . ?
N43 C43 1.149(5) . ?
C3 C4 1.411(4) . ?
C3 C4 1.426(4) 2_665 ?
C4 C3 1.426(4) 3_565 ?
C4 C31 1.452(4) . ?
C31 C32 1.516(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.517(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.517(9) . ?
C34 C36 1.554(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C302 1.427(5) . ?
C37 H37A 0.9500 . ?
C301 C306 1.420(5) . ?
C301 C302 1.421(5) . ?
C302 C303 1.417(5) . ?
C303 C304 1.368(5) . ?
C303 H30A 0.9500 . ?
C304 C305 1.412(5) . ?
C304 C310 1.539(5) . ?
C305 C306 1.384(5) . ?
C305 H30B 0.9500 . ?
C306 C320 1.537(5) . ?
C310 C312 1.505(6) . ?
C310 C311 1.517(6) . ?
C310 C313 1.541(6) . ?
C311 H31A 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C313 H31G 0.9800 . ?
C313 H31H 0.9800 . ?
C313 H31I 0.9800 . ?
C320 C321 1.531(6) . ?
C320 C322 1.534(5) . ?
C320 C323 1.542(5) . ?
C321 H32D 0.9800 . ?
C321 H32E 0.9800 . ?
C321 H32F 0.9800 . ?
C322 H32G 0.9800 . ?
C322 H32H 0.9800 . ?
C322 H32I 0.9800 . ?
C323 H32J 0.9800 . ?
C323 H32K 0.9800 . ?
C323 H32L 0.9800 . ?
C20L C21L 1.542(10) . ?
C20L H20C 0.9800 . ?
C20L H20D 0.9800 . ?
C20L H20E 0.9800 . ?
C21L O21L 1.406(8) . ?
C21L C22L 1.505(7) . ?
C21L H20B 1.0000 . ?
C22L O23L 1.265(8) . ?
C22L O22L 1.270(8) . ?
O21L H20A 0.8400 . ?
O1M C1M 1.422(5) . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2M C2M 1.347(14) . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
O2MB C2MB 1.379(17) . ?
C2MB H2M4 0.9800 . ?
C2MB H2M5 0.9800 . ?
C2MB H2M6 0.9800 . ?
O3M C3M 1.372(8) . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
O4M C4M 1.414(15) . ?
C4M H4M1 0.9800 . ?
C4M H4M2 0.9800 . ?
C4M H4M3 0.9800 . ?

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
O12 Mn1 O11 95.85(9) . . ?
O12 Mn1 N12 92.14(11) . . ?
O11 Mn1 N12 170.18(11) . . ?
O12 Mn1 N11 172.72(10) . . ?
O11 Mn1 N11 88.86(10) . . ?
N12 Mn1 N11 82.65(11) . . ?
O12 Mn1 N41 93.10(10) . . ?
O11 Mn1 N41 89.62(10) . . ?
N12 Mn1 N41 95.67(11) . . ?
N11 Mn1 N41 92.47(11) . . ?
O12 Mn1 O401 87.42(10) . . ?
O11 Mn1 O401 85.65(10) . . ?
N12 Mn1 O401 89.02(11) . . ?
N11 Mn1 O401 87.42(11) . . ?
N41 Mn1 O401 175.26(11) . . ?
O12 Mn1 Mn2 100.25(7) . . ?
O11 Mn1 Mn2 80.14(6) . . ?
N12 Mn1 Mn2 104.08(8) . . ?
N11 Mn1 Mn2 86.00(7) . . ?
N41 Mn1 Mn2 11.39(7) . . ?
O401 Mn1 Mn2 164.43(8) . . ?
O12 Mn1 Mn1 89.08(7) . 2_665 ?
O11 Mn1 Mn1 33.20(6) . 2_665 ?
N12 Mn1 Mn1 153.16(8) . 2_665 ?
N11 Mn1 Mn1 97.87(7) . 2_665 ?
N41 Mn1 Mn1 57.50(7) . 2_665 ?
O401 Mn1 Mn1 117.83(8) . 2_665 ?
Mn2 Mn1 Mn1 49.475(5) . 2_665 ?
C41 Mn2 C41 88.12(12) 2_665 15_556 ?
C41 Mn2 C41 91.89(12) 2_665 3_565 ?
C41 Mn2 C41 179.991(1) 15_556 3_565 ?
C41 Mn2 C41 91.88(12) 2_665 . ?
C41 Mn2 C41 88.12(12) 15_556 . ?
C41 Mn2 C41 91.89(12) 3_565 . ?
C41 Mn2 C41 88.12(12) 2_665 13_566 ?
C41 Mn2 C41 91.88(12) 15_556 13_566 ?
C41 Mn2 C41 88.11(12) 3_565 13_566 ?
C41 Mn2 C41 180.00(14) . 13_566 ?
C41 Mn2 C41 179.996(1) 2_665 14_456 ?
C41 Mn2 C41 91.88(12) 15_556 14_456 ?
C41 Mn2 C41 88.11(12) 3_565 14_456 ?
C41 Mn2 C41 88.12(12) . 14_456 ?
C41 Mn2 C41 91.88(12) 13_566 14_456 ?
C41 Mn2 Mn1 87.54(9) 2_665 . ?
C41 Mn2 Mn1 94.16(8) 15_556 . ?
C41 Mn2 Mn1 85.84(8) 3_565 . ?
C41 Mn2 Mn1 7.56(9) . . ?
C41 Mn2 Mn1 172.44(9) 13_566 . ?
C41 Mn2 Mn1 92.47(9) 14_456 . ?
C1 O11 Mn1 124.19(19) . . ?
C101 O12 Mn1 130.7(2) . . ?
C401 O401 Mn1 122.1(3) . . ?
C401 O401 H41O 122(3) . . ?
Mn1 O401 H41O 113(3) . . ?
O401 C401 H40A 109.5 . . ?
O401 C401 H40B 109.5 . . ?
H40A C401 H40B 109.5 . . ?
O401 C401 H40C 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
C11 N11 C13 121.7(3) . . ?
C11 N11 Mn1 126.4(2) . . ?
C13 N11 Mn1 110.9(2) . . ?
C17 N12 C14 121.3(3) . . ?
C17 N12 Mn1 124.1(2) . . ?
C14 N12 Mn1 114.5(2) . . ?
C41 N41 Mn1 160.0(2) . . ?
O11 C1 C2 118.0(3) . 2_665 ?
O11 C1 C2 121.4(3) . . ?
C2 C1 C2 120.5(3) 2_665 . ?
C1 C2 C1 119.3(3) 3_565 . ?
C1 C2 C11 119.2(3) 3_565 . ?
C1 C2 C11 121.4(3) . . ?
N11 C11 C2 120.8(3) . . ?
N11 C11 C12 119.1(3) . . ?
C2 C11 C12 120.0(3) . . ?
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 . . ?
N11 C13 C14 108.8(3) . . ?
N11 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N11 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N12 C14 C13 105.3(3) . . ?
N12 C14 C15 107.8(3) . . ?
C13 C14 C15 110.8(3) . . ?
N12 C14 C16 113.1(3) . . ?
C13 C14 C16 108.4(3) . . ?
C15 C14 C16 111.3(3) . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N12 C17 C102 127.4(3) . . ?
N12 C17 H17A 116.3 . . ?
C102 C17 H17A 116.3 . . ?
N41 C41 Mn2 178.6(3) . . ?
O12 C101 C102 122.2(3) . . ?
O12 C101 C106 119.5(3) . . ?
C102 C101 C106 118.3(3) . . ?
C101 C102 C103 120.4(3) . . ?
C101 C102 C17 123.1(3) . . ?
C103 C102 C17 116.6(3) . . ?
C104 C103 C102 122.2(3) . . ?
C104 C103 H10A 118.9 . . ?
C102 C103 H10A 118.9 . . ?
C103 C104 C105 116.6(3) . . ?
C103 C104 C110 121.2(3) . . ?
C105 C104 C110 122.1(3) . . ?
C106 C105 C104 124.7(3) . . ?
C106 C105 H10B 117.6 . . ?
C104 C105 H10B 117.6 . . ?
C105 C106 C101 117.8(3) . . ?
C105 C106 C120 121.6(3) . . ?
C101 C106 C120 120.6(3) . . ?
C111 C110 C112 108.3(4) . . ?
C111 C110 C113 107.4(4) . . ?
C112 C110 C113 110.1(4) . . ?
C111 C110 C104 112.3(3) . . ?
C112 C110 C104 108.8(3) . . ?
C113 C110 C104 109.9(3) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C113 H11G 109.5 . . ?
C110 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C110 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C123 C120 C121 108.0(3) . . ?
C123 C120 C122 109.5(3) . . ?
C121 C120 C122 106.8(3) . . ?
C123 C120 C106 109.4(3) . . ?
C121 C120 C106 111.9(3) . . ?
C122 C120 C106 111.1(3) . . ?
C120 C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C120 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C120 C122 H12G 109.5 . . ?
C120 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
C120 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C120 C123 H12J 109.5 . . ?
C120 C123 H12K 109.5 . . ?
H12J C123 H12K 109.5 . . ?
C120 C123 H12L 109.5 . . ?
H12J C123 H12L 109.5 . . ?
H12K C123 H12L 109.5 . . ?
O31 Mn3 O32 95.93(10) . . ?
O31 Mn3 N32 168.68(13) . . ?
O32 Mn3 N32 92.06(12) . . ?
O31 Mn3 N31 89.35(11) . . ?
O32 Mn3 N31 171.24(11) . . ?
N32 Mn3 N31 81.79(13) . . ?
O31 Mn3 N43 90.52(11) . . ?
O32 Mn3 N43 94.39(11) . . ?
N32 Mn3 N43 96.87(14) . . ?
N31 Mn3 N43 92.55(12) . . ?
O31 Mn3 O403 86.19(11) . . ?
O32 Mn3 O403 88.15(11) . . ?
N32 Mn3 O403 86.06(15) . . ?
N31 Mn3 O403 85.22(12) . . ?
N43 Mn3 O403 176.04(12) . . ?
O31 Mn3 Mn4 82.27(7) . . ?
O32 Mn3 Mn4 102.07(8) . . ?
N32 Mn3 Mn4 103.92(11) . . ?
N31 Mn3 Mn4 85.54(9) . . ?
N43 Mn3 Mn4 10.78(8) . . ?
O403 Mn3 Mn4 165.28(8) . . ?
O31 Mn3 Mn3 35.03(7) . 2_665 ?
O32 Mn3 Mn3 89.85(7) . 2_665 ?
N32 Mn3 Mn3 153.42(11) . 2_665 ?
N31 Mn3 Mn3 98.45(8) . 2_665 ?
N43 Mn3 Mn3 56.55(9) . 2_665 ?
O403 Mn3 Mn3 120.51(9) . 2_665 ?
Mn4 Mn3 Mn3 49.920(5) . 2_665 ?
C43 Mn4 C43 89.35(14) 15 2_665 ?
C43 Mn4 C43 89.35(14) 15 . ?
C43 Mn4 C43 90.65(14) 2_665 . ?
C43 Mn4 C43 90.66(14) 15 13_565 ?
C43 Mn4 C43 89.35(14) 2_665 13_565 ?
C43 Mn4 C43 179.993(1) . 13_565 ?
C43 Mn4 C43 90.66(14) 15 14_455 ?
C43 Mn4 C43 179.991(1) 2_665 14_455 ?
C43 Mn4 C43 89.34(14) . 14_455 ?
C43 Mn4 C43 90.65(14) 13_565 14_455 ?
C43 Mn4 C43 179.998(1) 15 3_565 ?
C43 Mn4 C43 90.65(14) 2_665 3_565 ?
C43 Mn4 C43 90.65(14) . 3_565 ?
C43 Mn4 C43 89.34(14) 13_565 3_565 ?
C43 Mn4 C43 89.34(14) 14_455 3_565 ?
C43 Mn4 Mn3 95.88(11) 15 . ?
C43 Mn4 Mn3 87.06(10) 2_665 . ?
C43 Mn4 Mn3 7.50(10) . . ?
C43 Mn4 Mn3 172.50(10) 13_565 . ?
C43 Mn4 Mn3 92.93(10) 14_455 . ?
C43 Mn4 Mn3 84.12(11) 3_565 . ?
C3 O31 Mn3 123.57(19) . . ?
C301 O32 Mn3 131.1(2) . . ?
C403 O403 Mn3 131.1(4) . . ?
C403 O403 H43O 123(5) . . ?
Mn3 O403 H43O 103(5) . . ?
O403 C403 H40D 109.5 . . ?
O403 C403 H40E 109.5 . . ?
H40D C403 H40E 109.5 . . ?
O403 C403 H40F 109.5 . . ?
H40D C403 H40F 109.5 . . ?
H40E C403 H40F 109.5 . . ?
C31 N31 C33 120.8(3) . . ?
C31 N31 Mn3 125.1(2) . . ?
C33 N31 Mn3 111.9(2) . . ?
C37 N32 C34 120.7(3) . . ?
C37 N32 Mn3 124.4(3) . . ?
C34 N32 Mn3 114.8(2) . . ?
C43 N43 Mn3 161.7(3) . . ?
O31 C3 C4 121.5(3) . . ?
O31 C3 C4 118.1(3) . 2_665 ?
C4 C3 C4 120.4(3) . 2_665 ?
C3 C4 C3 119.6(3) . 3_565 ?
C3 C4 C31 121.3(3) . . ?
C3 C4 C31 119.0(3) 3_565 . ?
N31 C31 C4 120.8(3) . . ?
N31 C31 C32 118.9(3) . . ?
C4 C31 C32 120.2(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N31 C33 C34 107.5(4) . . ?
N31 C33 H33A 110.2 . . ?
C34 C33 H33A 110.2 . . ?
N31 C33 H33B 110.2 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
N32 C34 C35 106.5(5) . . ?
N32 C34 C33 106.1(3) . . ?
C35 C34 C33 111.1(4) . . ?
N32 C34 C36 111.4(4) . . ?
C35 C34 C36 115.0(5) . . ?
C33 C34 C36 106.5(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N32 C37 C302 127.1(3) . . ?
N32 C37 H37A 116.5 . . ?
C302 C37 H37A 116.5 . . ?
N43 C43 Mn4 178.9(4) . . ?
O32 C301 C306 120.3(3) . . ?
O32 C301 C302 121.5(3) . . ?
C306 C301 C302 118.3(3) . . ?
C303 C302 C301 120.3(3) . . ?
C303 C302 C37 116.3(3) . . ?
C301 C302 C37 123.4(3) . . ?
C304 C303 C302 122.0(3) . . ?
C304 C303 H30A 119.0 . . ?
C302 C303 H30A 119.0 . . ?
C303 C304 C305 116.6(3) . . ?
C303 C304 C310 123.2(3) . . ?
C305 C304 C310 120.2(3) . . ?
C306 C305 C304 124.5(3) . . ?
C306 C305 H30B 117.8 . . ?
C304 C305 H30B 117.8 . . ?
C305 C306 C301 118.4(3) . . ?
C305 C306 C320 121.8(3) . . ?
C301 C306 C320 119.8(3) . . ?
C312 C310 C311 110.9(4) . . ?
C312 C310 C304 110.0(3) . . ?
C311 C310 C304 111.3(3) . . ?
C312 C310 C313 106.9(4) . . ?
C311 C310 C313 106.1(4) . . ?
C304 C310 C313 111.4(3) . . ?
C310 C311 H31A 109.5 . . ?
C310 C311 H31B 109.5 . . ?
H31A C311 H31B 109.5 . . ?
C310 C311 H31C 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
C310 C312 H31D 109.5 . . ?
C310 C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C310 C312 H31F 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C310 C313 H31G 109.5 . . ?
C310 C313 H31H 109.5 . . ?
H31G C313 H31H 109.5 . . ?
C310 C313 H31I 109.5 . . ?
H31G C313 H31I 109.5 . . ?
H31H C313 H31I 109.5 . . ?
C321 C320 C322 110.2(3) . . ?
C321 C320 C306 109.7(3) . . ?
C322 C320 C306 110.4(3) . . ?
C321 C320 C323 107.5(4) . . ?
C322 C320 C323 107.0(4) . . ?
C306 C320 C323 111.9(3) . . ?
C320 C321 H32D 109.5 . . ?
C320 C321 H32E 109.5 . . ?
H32D C321 H32E 109.5 . . ?
C320 C321 H32F 109.5 . . ?
H32D C321 H32F 109.5 . . ?
H32E C321 H32F 109.5 . . ?
C320 C322 H32G 109.5 . . ?
C320 C322 H32H 109.5 . . ?
H32G C322 H32H 109.5 . . ?
C320 C322 H32I 109.5 . . ?
H32G C322 H32I 109.5 . . ?
H32H C322 H32I 109.5 . . ?
C320 C323 H32J 109.5 . . ?
C320 C323 H32K 109.5 . . ?
H32J C323 H32K 109.5 . . ?
C320 C323 H32L 109.5 . . ?
H32J C323 H32L 109.5 . . ?
H32K C323 H32L 109.5 . . ?
C21L C20L H20C 109.5 . . ?
C21L C20L H20D 109.5 . . ?
H20C C20L H20D 109.5 . . ?
C21L C20L H20E 109.5 . . ?
H20C C20L H20E 109.5 . . ?
H20D C20L H20E 109.5 . . ?
O21L C21L C22L 108.8(6) . . ?
O21L C21L C20L 111.5(6) . . ?
C22L C21L C20L 110.0(6) . . ?
O21L C21L H20B 108.8 . . ?
C22L C21L H20B 108.8 . . ?
C20L C21L H20B 108.8 . . ?
O23L C22L O22L 126.1(5) . . ?
O23L C22L C21L 119.6(6) . . ?
O22L C22L C21L 114.3(6) . . ?
C21L O21L H20A 109.5 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
O2MB C2MB H2M4 109.5 . . ?
O2MB C2MB H2M5 109.5 . . ?
H2M4 C2MB H2M5 109.5 . . ?
O2MB C2MB H2M6 109.5 . . ?
H2M4 C2MB H2M6 109.5 . . ?
H2M5 C2MB H2M6 109.5 . . ?
O3M C3M H3M1 109.5 . . ?
O3M C3M H3M2 109.5 . . ?
H3M1 C3M H3M2 109.5 . . ?
O3M C3M H3M3 109.5 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 109.5 . . ?
O4M C4M H4M1 109.5 . . ?
O4M C4M H4M2 109.5 . . ?
H4M1 C4M H4M2 109.5 . . ?
O4M C4M H4M3 109.5 . . ?
H4M1 C4M H4M3 109.5 . . ?
H4M2 C4M H4M3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.077



