# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_0413-czl-yjh-m314346
_database_code_depnum_ccdc_archive 'CCDC 1498106'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H25 Cl Mn3 N7 O14, 2(C3 H7 N O), C H4 O'
_chemical_formula_sum            'C37 H43 Cl Mn3 N9 O17'
_chemical_formula_weight         1086.07

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'
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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   'P 61'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'

_cell_length_a                   20.1846(4)
_cell_length_b                   20.1846(4)
_cell_length_c                   20.1893(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7123.4(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    14491
_cell_measurement_theta_min      2.8482
_cell_measurement_theta_max      29.2178

_exptl_crystal_description       block
_exptl_crystal_colour            'black brown'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3336
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7828
_exptl_absorpt_correction_T_max  0.8446
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            80754
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         25.09
_reflns_number_total             8404
_reflns_number_gt                5887
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'

_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)+(0.0479P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8404
_refine_ls_number_parameters     612
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1306
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.023
_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 -0.11391(4) 0.59398(4) 0.09029(5) 0.0453(2) Uani 1 1 d . . .
Mn2 Mn 0.06500(4) 0.72550(5) 0.08874(5) 0.0489(2) Uani 1 1 d . . .
Mn3 Mn 0.01755(5) 0.54508(5) 0.07854(5) 0.0512(3) Uani 1 1 d . . .
C1 C -0.2118(3) 0.4272(3) 0.0865(3) 0.0378(13) Uani 1 1 d . . .
C2 C -0.2776(3) 0.4398(3) 0.0849(3) 0.0426(13) Uani 1 1 d . . .
C3 C -0.3494(3) 0.3610(3) 0.0819(3) 0.0475(14) Uani 1 1 d . . .
C4 C -0.3225(3) 0.3062(3) 0.0846(3) 0.0438(13) Uani 1 1 d . . .
C5 C -0.3659(4) 0.2275(3) 0.0841(4) 0.0580(16) Uani 1 1 d . . .
H5 H -0.4190 0.2029 0.0836 0.070 Uiso 1 1 calc R . .
C6 C -0.3284(4) 0.1868(4) 0.0846(4) 0.079(2) Uani 1 1 d . . .
H6 H -0.3566 0.1337 0.0826 0.095 Uiso 1 1 calc R . .
C7 C -0.2505(4) 0.2224(4) 0.0879(5) 0.085(2) Uani 1 1 d . . .
H7 H -0.2267 0.1932 0.0901 0.102 Uiso 1 1 calc R . .
C8 C -0.2059(4) 0.3024(4) 0.0881(4) 0.0651(18) Uani 1 1 d . . .
H8 H -0.1528 0.3267 0.0893 0.078 Uiso 1 1 calc R . .
C9 C -0.2433(3) 0.3438(3) 0.0864(3) 0.0427(13) Uani 1 1 d . . .
C10 C -0.0029(3) 0.8248(3) 0.0921(3) 0.0444(14) Uani 1 1 d . . .
C11 C 0.0739(3) 0.8891(3) 0.0904(3) 0.0544(16) Uani 1 1 d . . .
C12 C 0.0688(4) 0.9615(4) 0.0933(4) 0.0631(18) Uani 1 1 d . . .
C13 C -0.0138(4) 0.9350(3) 0.0946(3) 0.0562(16) Uani 1 1 d . . .
C14 C -0.0486(5) 0.9785(4) 0.0975(4) 0.080(2) Uani 1 1 d . . .
H14 H -0.0200 1.0316 0.0974 0.096 Uiso 1 1 calc R . .
C15 C -0.1273(5) 0.9406(4) 0.1006(4) 0.078(2) Uani 1 1 d . . .
H15 H -0.1523 0.9687 0.1032 0.094 Uiso 1 1 calc R . .
C16 C -0.1699(4) 0.8614(4) 0.1001(4) 0.070(2) Uani 1 1 d . . .
H16 H -0.2229 0.8377 0.1023 0.084 Uiso 1 1 calc R . .
C17 C -0.1360(4) 0.8168(4) 0.0964(4) 0.0611(18) Uani 1 1 d . . .
H17 H -0.1653 0.7637 0.0955 0.073 Uiso 1 1 calc R . .
C18 C -0.0566(3) 0.8540(3) 0.0939(3) 0.0506(15) Uani 1 1 d . . .
C19 C 0.1850(3) 0.6150(3) 0.0871(3) 0.0448(13) Uani 1 1 d . . .
C20 C 0.1717(3) 0.5361(4) 0.0913(4) 0.0561(16) Uani 1 1 d . . .
C21 C 0.2498(4) 0.5436(4) 0.0891(4) 0.0672(19) Uani 1 1 d . . .
C22 C 0.3048(3) 0.6254(4) 0.0860(3) 0.0547(17) Uani 1 1 d . . .
C23 C 0.3838(4) 0.6613(5) 0.0836(3) 0.0627(18) Uani 1 1 d . . .
H23 H 0.4086 0.6329 0.0833 0.075 Uiso 1 1 calc R . .
C24 C 0.4253(4) 0.7410(4) 0.0817(4) 0.0643(19) Uani 1 1 d . . .
H24 H 0.4784 0.7662 0.0792 0.077 Uiso 1 1 calc R . .
C25 C 0.3877(3) 0.7827(4) 0.0833(3) 0.0595(17) Uani 1 1 d . . .
H25 H 0.4163 0.8359 0.0839 0.071 Uiso 1 1 calc R . .
C26 C 0.3086(3) 0.7469(4) 0.0842(3) 0.0541(16) Uani 1 1 d . . .
H26 H 0.2840 0.7754 0.0834 0.065 Uiso 1 1 calc R . .
C27 C 0.2670(3) 0.6677(4) 0.0862(3) 0.0472(14) Uani 1 1 d . . .
O1 O -0.01057(19) 0.62110(19) 0.0894(2) 0.0461(9) Uani 1 1 d . . .
O2 O -0.0871(2) 0.4646(2) 0.0918(3) 0.0586(11) Uani 1 1 d . . .
O3 O -0.2185(2) 0.5686(2) 0.0877(2) 0.0518(10) Uani 1 1 d . . .
O4 O -0.4149(2) 0.3491(2) 0.0791(2) 0.0612(12) Uani 1 1 d . . .
O5 O -0.0910(2) 0.6993(2) 0.0974(2) 0.0544(11) Uani 1 1 d . . .
O6 O 0.1437(2) 0.8301(2) 0.0924(3) 0.0677(13) Uani 1 1 d . . .
O7 O 0.1216(3) 1.0269(3) 0.0935(4) 0.105(2) Uani 1 1 d . . .
O8 O 0.1459(2) 0.7018(2) 0.0822(2) 0.0613(11) Uani 1 1 d . . .
O9 O 0.0436(2) 0.4697(2) 0.1008(3) 0.0690(13) Uani 1 1 d . . .
N1 N -0.1427(2) 0.4825(2) 0.0878(3) 0.0433(11) Uani 1 1 d . . .
N2 N -0.2830(2) 0.5016(2) 0.0850(3) 0.0459(12) Uani 1 1 d . . .
N3 N -0.0175(2) 0.7549(2) 0.0939(3) 0.0443(11) Uani 1 1 d . . .
N4 N 0.1403(3) 0.8947(3) 0.0911(3) 0.0669(15) Uani 1 1 d . . .
N5 N 0.1271(2) 0.6268(3) 0.0861(3) 0.0478(12) Uani 1 1 d . . .
N6 N 0.1111(3) 0.4725(3) 0.0972(3) 0.0665(16) Uani 1 1 d . . .
O10 O 0.2626(3) 0.4903(3) 0.0925(4) 0.1030(19) Uani 1 1 d . . .
Cl1 Cl 0.02020(12) 0.53958(14) -0.04116(12) 0.0904(7) Uani 1 1 d . . .
O11 O 0.0681(2) 0.7217(2) 0.1991(2) 0.0554(12) Uani 1 1 d . . .
H111 H 0.0550 0.6747 0.2040 0.083 Uiso 1 1 d R . .
H112 H 0.1145 0.7476 0.2119 0.083 Uiso 1 1 d R . .
O12 O 0.0532(4) 0.7302(4) -0.0198(3) 0.102(2) Uani 1 1 d DU . .
C28 C 0.0730(8) 0.7732(8) -0.0643(7) 0.194(6) Uani 1 1 d DU . .
H28 H 0.0432 0.7947 -0.0755 0.232 Uiso 1 1 calc R . .
N7 N 0.1364(6) 0.7932(6) -0.1000(6) 0.173(4) Uani 1 1 d DU . .
C29 C 0.1708(14) 0.8564(13) -0.1500(12) 0.426(17) Uani 1 1 d DU . .
H29A H 0.1368 0.8437 -0.1871 0.639 Uiso 1 1 calc R . .
H29B H 0.2190 0.8632 -0.1647 0.639 Uiso 1 1 calc R . .
H29C H 0.1785 0.9030 -0.1302 0.639 Uiso 1 1 calc R . .
C30 C 0.1908(7) 0.7698(8) -0.0811(8) 0.211(7) Uani 1 1 d DU . .
H30A H 0.1995 0.7763 -0.0342 0.316 Uiso 1 1 calc R . .
H30B H 0.2381 0.8006 -0.1041 0.316 Uiso 1 1 calc R . .
H30C H 0.1708 0.7170 -0.0924 0.316 Uiso 1 1 calc R . .
O13 O -0.1209(2) 0.5758(3) 0.2016(2) 0.0618(12) Uani 1 1 d . . .
H131 H -0.1416 0.5955 0.2251 0.093 Uiso 1 1 d R . .
H132 H -0.0880 0.5686 0.2200 0.093 Uiso 1 1 d R . .
O14 O -0.1101(2) 0.5989(2) -0.0217(2) 0.0638(13) Uani 1 1 d . . .
H141 H -0.1282 0.6254 -0.0379 0.096 Uiso 1 1 d R . .
H142 H -0.0622 0.6200 -0.0260 0.096 Uiso 1 1 d R . .
O15 O 0.0105(3) 0.5709(3) 0.2298(4) 0.146(4) Uani 1 1 d D . .
C31 C 0.0464(4) 0.5429(4) 0.2530(5) 0.092(3) Uani 1 1 d D . .
H31 H 0.0993 0.5736 0.2562 0.111 Uiso 1 1 calc R . .
N8 N 0.0151(3) 0.4716(3) 0.2739(3) 0.0715(17) Uani 1 1 d D . .
C32 C 0.0618(4) 0.4409(5) 0.3012(5) 0.105(3) Uani 1 1 d D . .
H32A H 0.1150 0.4777 0.2955 0.158 Uiso 1 1 calc R . .
H32B H 0.0499 0.3944 0.2786 0.158 Uiso 1 1 calc R . .
H32C H 0.0509 0.4305 0.3476 0.158 Uiso 1 1 calc R . .
C33 C -0.0693(3) 0.4234(4) 0.2709(5) 0.118(4) Uani 1 1 d D . .
H33A H -0.0891 0.4073 0.3149 0.177 Uiso 1 1 calc R . .
H33B H -0.0829 0.3793 0.2439 0.177 Uiso 1 1 calc R . .
H33C H -0.0905 0.4524 0.2521 0.177 Uiso 1 1 calc R . .
O16 O 0.8133(4) 0.6383(4) 0.2757(3) 0.113(2) Uani 1 1 d D . .
C34 C 0.7738(5) 0.6521(5) 0.2376(5) 0.126(4) Uani 1 1 d D . .
H34 H 0.7898 0.6594 0.1936 0.152 Uiso 1 1 calc R . .
N9 N 0.7117(5) 0.6583(5) 0.2493(6) 0.141(4) Uani 1 1 d D . .
C35 C 0.6881(12) 0.6563(12) 0.3182(7) 0.295(11) Uani 1 1 d DU . .
H35A H 0.6389 0.6118 0.3250 0.442 Uiso 1 1 calc R . .
H35B H 0.6852 0.7014 0.3274 0.442 Uiso 1 1 calc R . .
H35C H 0.7249 0.6545 0.3471 0.442 Uiso 1 1 calc R . .
C36 C 0.6770(9) 0.6892(12) 0.2055(7) 0.256(10) Uani 1 1 d D . .
H36A H 0.7161 0.7302 0.1800 0.385 Uiso 1 1 calc R . .
H36B H 0.6501 0.7082 0.2313 0.385 Uiso 1 1 calc R . .
H36C H 0.6418 0.6497 0.1763 0.385 Uiso 1 1 calc R . .
O17 O 0.247(3) 1.056(3) -0.128(2) 0.69(3) Uani 1 1 d DU . .
H17A H 0.2268 1.0614 -0.0944 1.035 Uiso 1 1 calc R . .
C37 C 0.236(3) 1.096(3) -0.182(2) 0.62(4) Uani 1 1 d DU . .
H37A H 0.2016 1.1141 -0.1691 0.934 Uiso 1 1 calc R . .
H37B H 0.2145 1.0626 -0.2196 0.934 Uiso 1 1 calc R . .
H37C H 0.2843 1.1395 -0.1947 0.934 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 O1 1.873(3) . ?
Mn1 O3 1.907(4) . ?
Mn1 O5 1.941(3) . ?
Mn1 N1 2.025(4) . ?
Mn1 O14 2.264(5) . ?
Mn1 O13 2.271(4) . ?
Mn2 O1 1.885(3) . ?
Mn2 O6 1.906(4) . ?
Mn2 O8 1.921(4) . ?
Mn2 N3 2.030(4) . ?
Mn2 O12 2.212(6) . ?
Mn2 O11 2.232(4) . ?
Mn3 O9 1.896(4) . ?
Mn3 O1 1.896(4) . ?
Mn3 O2 1.933(4) . ?
Mn3 N5 1.997(5) . ?
Mn3 Cl1 2.421(2) . ?
C1 N1 1.279(6) . ?
C1 C2 1.471(7) . ?
C1 C9 1.472(7) . ?
C2 N2 1.306(6) . ?
C2 C3 1.526(7) . ?
C3 O4 1.220(6) . ?
C3 C4 1.457(7) . ?
C4 C5 1.378(7) . ?
C4 C9 1.387(7) . ?
C5 C6 1.367(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(8) . ?
C8 H8 0.9300 . ?
C10 N3 1.291(6) . ?
C10 C11 1.441(7) . ?
C10 C18 1.469(7) . ?
C11 N4 1.288(7) . ?
C11 C12 1.516(8) . ?
C12 O7 1.214(7) . ?
C12 C13 1.475(9) . ?
C13 C14 1.372(8) . ?
C13 C18 1.417(8) . ?
C14 C15 1.378(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(8) . ?
C17 H17 0.9300 . ?
C19 N5 1.303(6) . ?
C19 C27 1.454(7) . ?
C19 C20 1.479(8) . ?
C20 N6 1.260(7) . ?
C20 C21 1.507(8) . ?
C21 O10 1.227(7) . ?
C21 C22 1.459(9) . ?
C22 C23 1.383(8) . ?
C22 C27 1.400(8) . ?
C23 C24 1.394(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(8) . ?
C26 H26 0.9300 . ?
O2 N1 1.342(5) . ?
O3 N2 1.329(5) . ?
O5 N3 1.342(5) . ?
O6 N4 1.339(6) . ?
O8 N5 1.367(5) . ?
O9 N6 1.337(6) . ?
O11 H111 0.8538 . ?
O11 H112 0.8516 . ?
O12 C28 1.171(8) . ?
C28 N7 1.343(8) . ?
C28 H28 0.9300 . ?
N7 C30 1.445(8) . ?
N7 C29 1.497(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O13 H131 0.8503 . ?
O13 H132 0.8346 . ?
O14 H141 0.8488 . ?
O14 H142 0.8444 . ?
O15 C31 1.216(6) . ?
C31 N8 1.319(6) . ?
C31 H31 0.9300 . ?
N8 C32 1.469(7) . ?
N8 C33 1.482(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O16 C34 1.236(8) . ?
C34 N9 1.343(8) . ?
C34 H34 0.9300 . ?
N9 C36 1.449(9) . ?
N9 C35 1.463(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O17 C37 1.450(10) . ?
O17 H17A 0.8200 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
O1 Mn1 O3 177.6(2) . . ?
O1 Mn1 O5 93.41(15) . . ?
O3 Mn1 O5 85.57(15) . . ?
O1 Mn1 N1 89.03(16) . . ?
O3 Mn1 N1 92.10(16) . . ?
O5 Mn1 N1 176.3(2) . . ?
O1 Mn1 O14 88.24(19) . . ?
O3 Mn1 O14 89.62(17) . . ?
O5 Mn1 O14 92.39(18) . . ?
N1 Mn1 O14 90.49(19) . . ?
O1 Mn1 O13 91.54(19) . . ?
O3 Mn1 O13 90.71(17) . . ?
O5 Mn1 O13 93.72(19) . . ?
N1 Mn1 O13 83.40(19) . . ?
O14 Mn1 O13 173.88(15) . . ?
O1 Mn2 O6 176.9(2) . . ?
O1 Mn2 O8 92.04(16) . . ?
O6 Mn2 O8 86.41(17) . . ?
O1 Mn2 N3 90.16(16) . . ?
O6 Mn2 N3 91.44(17) . . ?
O8 Mn2 N3 177.60(19) . . ?
O1 Mn2 O12 90.6(2) . . ?
O6 Mn2 O12 92.2(2) . . ?
O8 Mn2 O12 93.8(2) . . ?
N3 Mn2 O12 85.2(2) . . ?
O1 Mn2 O11 88.61(18) . . ?
O6 Mn2 O11 88.70(18) . . ?
O8 Mn2 O11 90.99(18) . . ?
N3 Mn2 O11 90.02(18) . . ?
O12 Mn2 O11 175.18(19) . . ?
O9 Mn3 O1 159.6(2) . . ?
O9 Mn3 O2 85.28(16) . . ?
O1 Mn3 O2 91.18(15) . . ?
O9 Mn3 N5 90.43(17) . . ?
O1 Mn3 N5 88.79(16) . . ?
O2 Mn3 N5 167.5(2) . . ?
O9 Mn3 Cl1 100.29(17) . . ?
O1 Mn3 Cl1 100.07(16) . . ?
O2 Mn3 Cl1 98.04(16) . . ?
N5 Mn3 Cl1 94.23(17) . . ?
N1 C1 C2 122.3(5) . . ?
N1 C1 C9 131.0(5) . . ?
C2 C1 C9 106.7(4) . . ?
N2 C2 C1 132.8(5) . . ?
N2 C2 C3 120.3(5) . . ?
C1 C2 C3 106.9(5) . . ?
O4 C3 C4 129.0(5) . . ?
O4 C3 C2 125.4(5) . . ?
C4 C3 C2 105.6(5) . . ?
C5 C4 C9 121.6(5) . . ?
C5 C4 C3 127.7(6) . . ?
C9 C4 C3 110.6(5) . . ?
C6 C5 C4 118.0(6) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C7 C6 C5 121.4(6) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 121.0(6) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 117.9(6) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
C8 C9 C4 120.1(5) . . ?
C8 C9 C1 129.8(5) . . ?
C4 C9 C1 110.2(5) . . ?
N3 C10 C11 122.7(5) . . ?
N3 C10 C18 128.8(5) . . ?
C11 C10 C18 108.5(5) . . ?
N4 C11 C10 133.0(5) . . ?
N4 C11 C12 119.0(5) . . ?
C10 C11 C12 107.8(5) . . ?
O7 C12 C13 127.8(6) . . ?
O7 C12 C11 127.0(6) . . ?
C13 C12 C11 105.2(5) . . ?
C14 C13 C18 121.8(7) . . ?
C14 C13 C12 128.1(6) . . ?
C18 C13 C12 110.1(5) . . ?
C13 C14 C15 117.7(7) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
C14 C15 C16 121.1(7) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 122.1(7) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 117.6(6) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C17 C18 C13 119.7(6) . . ?
C17 C18 C10 131.9(5) . . ?
C13 C18 C10 108.5(5) . . ?
N5 C19 C27 131.5(5) . . ?
N5 C19 C20 120.1(5) . . ?
C27 C19 C20 108.4(5) . . ?
N6 C20 C19 131.6(5) . . ?
N6 C20 C21 122.6(5) . . ?
C19 C20 C21 105.8(5) . . ?
O10 C21 C22 128.3(6) . . ?
O10 C21 C20 125.3(6) . . ?
C22 C21 C20 106.3(5) . . ?
C23 C22 C27 121.2(6) . . ?
C23 C22 C21 128.3(6) . . ?
C27 C22 C21 110.5(5) . . ?
C22 C23 C24 118.4(6) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 120.3(6) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 121.4(6) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 118.6(6) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C26 C27 C22 120.1(5) . . ?
C26 C27 C19 131.0(5) . . ?
C22 C27 C19 108.8(5) . . ?
Mn1 O1 Mn2 119.16(18) . . ?
Mn1 O1 Mn3 120.32(18) . . ?
Mn2 O1 Mn3 120.10(18) . . ?
N1 O2 Mn3 118.4(3) . . ?
N2 O3 Mn1 131.6(3) . . ?
N3 O5 Mn1 118.1(3) . . ?
N4 O6 Mn2 131.2(3) . . ?
N5 O8 Mn2 118.2(3) . . ?
N6 O9 Mn3 129.7(4) . . ?
C1 N1 O2 117.5(4) . . ?
C1 N1 Mn1 123.5(3) . . ?
O2 N1 Mn1 118.9(3) . . ?
C2 N2 O3 117.7(4) . . ?
C10 N3 O5 117.9(4) . . ?
C10 N3 Mn2 123.1(4) . . ?
O5 N3 Mn2 118.9(3) . . ?
C11 N4 O6 118.2(5) . . ?
C19 N5 O8 115.2(4) . . ?
C19 N5 Mn3 125.0(4) . . ?
O8 N5 Mn3 119.3(3) . . ?
C20 N6 O9 119.8(5) . . ?
Mn2 O11 H111 98.9 . . ?
Mn2 O11 H112 108.9 . . ?
H111 O11 H112 106.4 . . ?
C28 O12 Mn2 141.9(10) . . ?
O12 C28 N7 123.8(12) . . ?
O12 C28 H28 118.1 . . ?
N7 C28 H28 118.1 . . ?
C28 N7 C30 121.6(12) . . ?
C28 N7 C29 125.7(12) . . ?
C30 N7 C29 110.7(13) . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Mn1 O13 H131 118.8 . . ?
Mn1 O13 H132 118.6 . . ?
H131 O13 H132 116.9 . . ?
Mn1 O14 H141 113.3 . . ?
Mn1 O14 H142 97.4 . . ?
H141 O14 H142 112.9 . . ?
O15 C31 N8 124.0(7) . . ?
O15 C31 H31 118.0 . . ?
N8 C31 H31 118.0 . . ?
C31 N8 C32 121.5(6) . . ?
C31 N8 C33 118.0(6) . . ?
C32 N8 C33 120.5(6) . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O16 C34 N9 130.4(10) . . ?
O16 C34 H34 114.8 . . ?
N9 C34 H34 114.8 . . ?
C34 N9 C36 127.4(11) . . ?
C34 N9 C35 118.2(13) . . ?
C36 N9 C35 111.8(11) . . ?
N9 C35 H35A 109.5 . . ?
N9 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N9 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N9 C36 H36A 109.5 . . ?
N9 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N9 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O17 H17A 109.5 . . ?
O17 C37 H37A 109.5 . . ?
O17 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O17 C37 H37C 109.5 . . ?
H37A C37 H37C 108.0 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -0.7(11) . . . . ?
C9 C1 C2 N2 179.2(7) . . . . ?
N1 C1 C2 C3 178.6(5) . . . . ?
C9 C1 C2 C3 -1.5(7) . . . . ?
N2 C2 C3 O4 0.5(10) . . . . ?
C1 C2 C3 O4 -179.0(6) . . . . ?
N2 C2 C3 C4 -178.4(6) . . . . ?
C1 C2 C3 C4 2.2(7) . . . . ?
O4 C3 C4 C5 0.4(12) . . . . ?
C2 C3 C4 C5 179.2(6) . . . . ?
O4 C3 C4 C9 179.0(7) . . . . ?
C2 C3 C4 C9 -2.2(7) . . . . ?
C9 C4 C5 C6 -0.9(11) . . . . ?
C3 C4 C5 C6 177.6(7) . . . . ?
C4 C5 C6 C7 2.4(14) . . . . ?
C5 C6 C7 C8 -2.8(16) . . . . ?
C6 C7 C8 C9 1.5(14) . . . . ?
C7 C8 C9 C4 0.1(12) . . . . ?
C7 C8 C9 C1 179.6(8) . . . . ?
C5 C4 C9 C8 -0.3(11) . . . . ?
C3 C4 C9 C8 -179.1(6) . . . . ?
C5 C4 C9 C1 -179.9(6) . . . . ?
C3 C4 C9 C1 1.3(8) . . . . ?
N1 C1 C9 C8 0.6(12) . . . . ?
C2 C1 C9 C8 -179.4(7) . . . . ?
N1 C1 C9 C4 -179.9(6) . . . . ?
C2 C1 C9 C4 0.2(7) . . . . ?
N3 C10 C11 N4 -1.2(13) . . . . ?
C18 C10 C11 N4 176.7(8) . . . . ?
N3 C10 C11 C12 -176.2(6) . . . . ?
C18 C10 C11 C12 1.7(8) . . . . ?
N4 C11 C12 O7 3.3(13) . . . . ?
C10 C11 C12 O7 179.2(8) . . . . ?
N4 C11 C12 C13 -177.5(6) . . . . ?
C10 C11 C12 C13 -1.7(8) . . . . ?
O7 C12 C13 C14 -1.2(14) . . . . ?
C11 C12 C13 C14 179.7(7) . . . . ?
O7 C12 C13 C18 -179.8(8) . . . . ?
C11 C12 C13 C18 1.0(8) . . . . ?
C18 C13 C14 C15 0.8(12) . . . . ?
C12 C13 C14 C15 -177.7(8) . . . . ?
C13 C14 C15 C16 -0.7(13) . . . . ?
C14 C15 C16 C17 -0.1(13) . . . . ?
C15 C16 C17 C18 0.8(11) . . . . ?
C16 C17 C18 C13 -0.7(10) . . . . ?
C16 C17 C18 C10 177.6(7) . . . . ?
C14 C13 C18 C17 -0.1(11) . . . . ?
C12 C13 C18 C17 178.7(6) . . . . ?
C14 C13 C18 C10 -178.8(7) . . . . ?
C12 C13 C18 C10 0.0(8) . . . . ?
N3 C10 C18 C17 -1.8(12) . . . . ?
C11 C10 C18 C17 -179.5(7) . . . . ?
N3 C10 C18 C13 176.7(7) . . . . ?
C11 C10 C18 C13 -1.1(7) . . . . ?
N5 C19 C20 N6 -3.4(13) . . . . ?
C27 C19 C20 N6 175.4(8) . . . . ?
N5 C19 C20 C21 178.2(6) . . . . ?
C27 C19 C20 C21 -3.0(8) . . . . ?
N6 C20 C21 O10 0.2(13) . . . . ?
C19 C20 C21 O10 178.8(8) . . . . ?
N6 C20 C21 C22 -176.8(7) . . . . ?
C19 C20 C21 C22 1.8(8) . . . . ?
O10 C21 C22 C23 2.7(14) . . . . ?
C20 C21 C22 C23 179.6(7) . . . . ?
O10 C21 C22 C27 -176.8(9) . . . . ?
C20 C21 C22 C27 0.1(8) . . . . ?
C27 C22 C23 C24 0.3(10) . . . . ?
C21 C22 C23 C24 -179.2(7) . . . . ?
C22 C23 C24 C25 1.2(11) . . . . ?
C23 C24 C25 C26 -2.7(11) . . . . ?
C24 C25 C26 C27 2.7(10) . . . . ?
C25 C26 C27 C22 -1.3(10) . . . . ?
C25 C26 C27 C19 -179.6(7) . . . . ?
C23 C22 C27 C26 -0.2(10) . . . . ?
C21 C22 C27 C26 179.4(7) . . . . ?
C23 C22 C27 C19 178.5(6) . . . . ?
C21 C22 C27 C19 -2.0(8) . . . . ?
N5 C19 C27 C26 0.2(13) . . . . ?
C20 C19 C27 C26 -178.4(7) . . . . ?
N5 C19 C27 C22 -178.2(7) . . . . ?
C20 C19 C27 C22 3.1(8) . . . . ?
O5 Mn1 O1 Mn2 -4.4(3) . . . . ?
N1 Mn1 O1 Mn2 178.4(3) . . . . ?
O14 Mn1 O1 Mn2 87.9(3) . . . . ?
O13 Mn1 O1 Mn2 -98.2(3) . . . . ?
O5 Mn1 O1 Mn3 -176.9(3) . . . . ?
N1 Mn1 O1 Mn3 5.9(3) . . . . ?
O14 Mn1 O1 Mn3 -84.6(3) . . . . ?
O13 Mn1 O1 Mn3 89.3(3) . . . . ?
O8 Mn2 O1 Mn1 -176.5(3) . . . . ?
N3 Mn2 O1 Mn1 2.5(3) . . . . ?
O12 Mn2 O1 Mn1 -82.7(3) . . . . ?
O11 Mn2 O1 Mn1 92.5(3) . . . . ?
O8 Mn2 O1 Mn3 -4.0(3) . . . . ?
N3 Mn2 O1 Mn3 175.0(3) . . . . ?
O12 Mn2 O1 Mn3 89.8(3) . . . . ?
O11 Mn2 O1 Mn3 -94.9(3) . . . . ?
O9 Mn3 O1 Mn1 -91.0(5) . . . . ?
O2 Mn3 O1 Mn1 -11.4(3) . . . . ?
N5 Mn3 O1 Mn1 -179.0(3) . . . . ?
Cl1 Mn3 O1 Mn1 87.0(3) . . . . ?
O9 Mn3 O1 Mn2 96.6(5) . . . . ?
O2 Mn3 O1 Mn2 176.2(3) . . . . ?
N5 Mn3 O1 Mn2 8.6(3) . . . . ?
Cl1 Mn3 O1 Mn2 -85.5(3) . . . . ?
O9 Mn3 O2 N1 175.1(4) . . . . ?
O1 Mn3 O2 N1 15.2(4) . . . . ?
N5 Mn3 O2 N1 105.0(8) . . . . ?
Cl1 Mn3 O2 N1 -85.1(4) . . . . ?
O5 Mn1 O3 N2 -177.5(5) . . . . ?
N1 Mn1 O3 N2 -0.4(5) . . . . ?
O14 Mn1 O3 N2 90.1(5) . . . . ?
O13 Mn1 O3 N2 -83.8(5) . . . . ?
O1 Mn1 O5 N3 5.4(4) . . . . ?
O3 Mn1 O5 N3 -172.4(4) . . . . ?
O14 Mn1 O5 N3 -82.9(4) . . . . ?
O13 Mn1 O5 N3 97.2(4) . . . . ?
O8 Mn2 O6 N4 172.6(6) . . . . ?
N3 Mn2 O6 N4 -6.4(6) . . . . ?
O12 Mn2 O6 N4 78.9(6) . . . . ?
O11 Mn2 O6 N4 -96.3(6) . . . . ?
O1 Mn2 O8 N5 -5.6(5) . . . . ?
O6 Mn2 O8 N5 171.7(5) . . . . ?
O12 Mn2 O8 N5 -96.3(5) . . . . ?
O11 Mn2 O8 N5 83.0(4) . . . . ?
O1 Mn3 O9 N6 -108.4(7) . . . . ?
O2 Mn3 O9 N6 171.0(6) . . . . ?
N5 Mn3 O9 N6 -20.7(6) . . . . ?
Cl1 Mn3 O9 N6 73.7(6) . . . . ?
C2 C1 N1 O2 177.5(5) . . . . ?
C9 C1 N1 O2 -2.5(10) . . . . ?
C2 C1 N1 Mn1 1.8(8) . . . . ?
C9 C1 N1 Mn1 -178.2(5) . . . . ?
Mn3 O2 N1 C1 169.5(4) . . . . ?
Mn3 O2 N1 Mn1 -14.6(6) . . . . ?
O1 Mn1 N1 C1 -179.1(5) . . . . ?
O3 Mn1 N1 C1 -1.2(5) . . . . ?
O14 Mn1 N1 C1 -90.8(5) . . . . ?
O13 Mn1 N1 C1 89.3(5) . . . . ?
O1 Mn1 N1 O2 5.3(4) . . . . ?
O3 Mn1 N1 O2 -176.8(4) . . . . ?
O14 Mn1 N1 O2 93.5(4) . . . . ?
O13 Mn1 N1 O2 -86.3(4) . . . . ?
C1 C2 N2 O3 -0.9(11) . . . . ?
C3 C2 N2 O3 179.9(5) . . . . ?
Mn1 O3 N2 C2 1.2(8) . . . . ?
C11 C10 N3 O5 178.0(5) . . . . ?
C18 C10 N3 O5 0.6(10) . . . . ?
C11 C10 N3 Mn2 -4.0(9) . . . . ?
C18 C10 N3 Mn2 178.6(5) . . . . ?
Mn1 O5 N3 C10 173.3(5) . . . . ?
Mn1 O5 N3 Mn2 -4.8(5) . . . . ?
O1 Mn2 N3 C10 -176.6(5) . . . . ?
O6 Mn2 N3 C10 6.1(5) . . . . ?
O12 Mn2 N3 C10 -86.0(5) . . . . ?
O11 Mn2 N3 C10 94.8(5) . . . . ?
O1 Mn2 N3 O5 1.4(4) . . . . ?
O6 Mn2 N3 O5 -175.9(4) . . . . ?
O12 Mn2 N3 O5 92.0(4) . . . . ?
O11 Mn2 N3 O5 -87.2(4) . . . . ?
C10 C11 N4 O6 1.7(12) . . . . ?
C12 C11 N4 O6 176.3(6) . . . . ?
Mn2 O6 N4 C11 3.7(10) . . . . ?
C27 C19 N5 O8 1.5(11) . . . . ?
C20 C19 N5 O8 180.0(6) . . . . ?
C27 C19 N5 Mn3 173.5(6) . . . . ?
C20 C19 N5 Mn3 -8.0(9) . . . . ?
Mn2 O8 N5 C19 -174.3(4) . . . . ?
Mn2 O8 N5 Mn3 13.2(6) . . . . ?
O9 Mn3 N5 C19 15.8(6) . . . . ?
O1 Mn3 N5 C19 175.4(6) . . . . ?
O2 Mn3 N5 C19 85.4(9) . . . . ?
Cl1 Mn3 N5 C19 -84.6(5) . . . . ?
O9 Mn3 N5 O8 -172.5(5) . . . . ?
O1 Mn3 N5 O8 -12.8(5) . . . . ?
O2 Mn3 N5 O8 -102.8(8) . . . . ?
Cl1 Mn3 N5 O8 87.2(4) . . . . ?
C19 C20 N6 O9 -0.2(13) . . . . ?
C21 C20 N6 O9 178.0(6) . . . . ?
Mn3 O9 N6 C20 16.4(10) . . . . ?
O1 Mn2 O12 C28 172.2(13) . . . . ?
O6 Mn2 O12 C28 -9.2(14) . . . . ?
O8 Mn2 O12 C28 -95.8(13) . . . . ?
N3 Mn2 O12 C28 82.1(13) . . . . ?
Mn2 O12 C28 N7 90.1(19) . . . . ?
O12 C28 N7 C30 -8(3) . . . . ?
O12 C28 N7 C29 -170(2) . . . . ?
O15 C31 N8 C32 179.8(10) . . . . ?
O15 C31 N8 C33 -2.1(15) . . . . ?
O16 C34 N9 C36 166.7(15) . . . . ?
O16 C34 N9 C35 6.9(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H111 O15 0.85 1.89 2.730(7) 166.8 .
O11 H112 O3 0.85 1.95 2.778(5) 164.5 2_665
O11 H112 N2 0.85 2.54 3.202(6) 135.7 2_665
O13 H131 O16 0.85 1.84 2.695(8) 179.8 1_455
O13 H132 O15 0.83 1.97 2.761(7) 156.8 .
O14 H141 O6 0.85 1.95 2.799(6) 179.5 6_454
O14 H141 N4 0.85 2.52 3.275(7) 148.3 6_454
O14 H142 O12 0.84 2.28 3.025(8) 147.1 .
O14 H142 Cl1 0.84 2.86 3.414(4) 124.7 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_aa
_database_code_depnum_ccdc_archive 'CCDC 1498107'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H29 Mn3 N6 O11'
_chemical_formula_sum            'C40 H29 Mn3 N6 O11'
_chemical_formula_weight         934.51

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.8393(15)
_cell_length_b                   18.418(3)
_cell_length_c                   18.329(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.871(2)
_cell_angle_gamma                90.00
_cell_volume                     3654.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            'Black Brown'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7417
_exptl_absorpt_correction_T_max  0.8188
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26301
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6425
_reflns_number_gt                5466
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_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)+(0.0402P)²+7.9929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6425
_refine_ls_number_parameters     544
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0983
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.32249(4) 0.55118(2) 0.46908(2) 0.01303(12) Uani 1 1 d . . .
Mn2 Mn 0.37773(4) 0.72445(2) 0.46207(2) 0.01470(12) Uani 1 1 d . . .
Mn3 Mn 0.23962(4) 0.63618(2) 0.32495(2) 0.01425(12) Uani 1 1 d . . .
O1 O 0.34132(18) 0.63546(10) 0.41285(10) 0.0128(4) Uani 1 1 d . . .
O2 O 0.34673(19) 0.46003(11) 0.51382(11) 0.0178(4) Uani 1 1 d . . .
N1 N 0.3869(2) 0.44004(13) 0.58219(13) 0.0159(5) Uani 1 1 d . . .
O3 O 0.4255(2) 0.67382(11) 0.55323(11) 0.0195(5) Uani 1 1 d . . .
N2 N 0.4038(2) 0.60149(13) 0.55593(12) 0.0137(5) Uani 1 1 d . . .
C1 C 0.4230(3) 0.48972(16) 0.62771(15) 0.0147(6) Uani 1 1 d . . .
C2 C 0.4342(3) 0.56992(16) 0.61756(15) 0.0143(6) Uani 1 1 d . . .
C3 C 0.4857(3) 0.60057(17) 0.68634(15) 0.0160(6) Uani 1 1 d . . .
C4 C 0.5030(3) 0.54151(16) 0.73519(15) 0.0152(6) Uani 1 1 d . . .
C5 C 0.4687(3) 0.47423(17) 0.70366(16) 0.0180(6) Uani 1 1 d . . .
C6 C 0.4828(3) 0.41151(18) 0.74438(17) 0.0236(7) Uani 1 1 d . . .
H6 H 0.4621 0.3655 0.7239 0.028 Uiso 1 1 calc R . .
C7 C 0.5293(3) 0.41799(19) 0.81766(18) 0.0265(7) Uani 1 1 d . . .
H7 H 0.5387 0.3753 0.8465 0.032 Uiso 1 1 calc R . .
C8 C 0.5616(3) 0.48400(19) 0.84894(17) 0.0252(7) Uani 1 1 d . . .
H8 H 0.5923 0.4859 0.8984 0.030 Uiso 1 1 calc R . .
C9 C 0.5492(3) 0.54873(18) 0.80781(16) 0.0207(7) Uani 1 1 d . . .
C10 C 0.5774(3) 0.62117(18) 0.83068(16) 0.0226(7) Uani 1 1 d . . .
H10 H 0.6085 0.6298 0.8793 0.027 Uiso 1 1 calc R . .
C11 C 0.5603(3) 0.67836(18) 0.78351(17) 0.0219(7) Uani 1 1 d . . .
H11 H 0.5801 0.7258 0.8007 0.026 Uiso 1 1 calc R . .
C12 C 0.5141(3) 0.66986(17) 0.70956(16) 0.0194(6) Uani 1 1 d . . .
H12 H 0.5034 0.7104 0.6778 0.023 Uiso 1 1 calc R . .
O4 O 0.4218(2) 0.81324(11) 0.50642(11) 0.0204(5) Uani 1 1 d . . .
N3 N 0.3814(2) 0.88232(13) 0.49320(14) 0.0194(6) Uani 1 1 d . . .
O5 O 0.2694(2) 0.73751(11) 0.31253(11) 0.0195(5) Uani 1 1 d . . .
N4 N 0.3048(2) 0.77613(13) 0.37404(12) 0.0149(5) Uani 1 1 d . . .
C13 C 0.3212(3) 0.89495(16) 0.43131(16) 0.0183(6) Uani 1 1 d . . .
C14 C 0.2878(3) 0.84526(16) 0.36966(15) 0.0148(6) Uani 1 1 d . . .
C15 C 0.2337(3) 0.88919(16) 0.30951(16) 0.0159(6) Uani 1 1 d . . .
C16 C 0.2284(3) 0.96101(16) 0.33600(16) 0.0169(6) Uani 1 1 d . . .
C17 C 0.2774(3) 0.96816(17) 0.40893(16) 0.0198(7) Uani 1 1 d . . .
C18 C 0.2733(3) 1.03413(18) 0.44260(18) 0.0285(8) Uani 1 1 d . . .
H18 H 0.3047 1.0404 0.4915 0.034 Uiso 1 1 calc R . .
C19 C 0.2204(4) 1.09323(19) 0.4022(2) 0.0360(9) Uani 1 1 d . . .
H19 H 0.2159 1.1392 0.4254 0.043 Uiso 1 1 calc R . .
C20 C 0.1754(4) 1.08689(18) 0.33085(19) 0.0318(8) Uani 1 1 d . . .
H20 H 0.1420 1.1281 0.3058 0.038 Uiso 1 1 calc R . .
C21 C 0.1789(3) 1.01911(17) 0.29488(17) 0.0219(7) Uani 1 1 d . . .
C22 C 0.1361(3) 1.00279(18) 0.22185(17) 0.0231(7) Uani 1 1 d . . .
H22 H 0.1025 1.0402 0.1912 0.028 Uiso 1 1 calc R . .
C23 C 0.1432(3) 0.93320(17) 0.19573(16) 0.0206(7) Uani 1 1 d . . .
H23 H 0.1148 0.9240 0.1467 0.025 Uiso 1 1 calc R . .
C24 C 0.1908(3) 0.87427(17) 0.23842(16) 0.0181(6) Uani 1 1 d . . .
H24 H 0.1933 0.8265 0.2191 0.022 Uiso 1 1 calc R . .
O6 O 0.1734(2) 0.63913(11) 0.22844(11) 0.0217(5) Uani 1 1 d . . .
N5 N 0.1369(2) 0.58610(14) 0.18015(13) 0.0200(6) Uani 1 1 d . . .
O7 O 0.27994(19) 0.49225(11) 0.38537(10) 0.0172(4) Uani 1 1 d . . .
N6 N 0.2393(2) 0.52822(13) 0.32398(12) 0.0131(5) Uani 1 1 d . . .
C25 C 0.1449(3) 0.51959(16) 0.20092(16) 0.0168(6) Uani 1 1 d . . .
C26 C 0.1903(3) 0.48812(16) 0.27220(15) 0.0147(6) Uani 1 1 d . . .
C27 C 0.1669(3) 0.40969(16) 0.26991(16) 0.0169(6) Uani 1 1 d . . .
C28 C 0.1149(3) 0.39484(16) 0.19938(16) 0.0161(6) Uani 1 1 d . . .
C29 C 0.1026(3) 0.45753(17) 0.15521(16) 0.0179(6) Uani 1 1 d . . .
C30 C 0.0547(3) 0.45091(18) 0.08482(17) 0.0243(7) Uani 1 1 d . . .
H30 H 0.0472 0.4921 0.0537 0.029 Uiso 1 1 calc R . .
C31 C 0.0165(3) 0.38135(18) 0.05965(17) 0.0256(7) Uani 1 1 d . . .
H31 H -0.0160 0.3766 0.0108 0.031 Uiso 1 1 calc R . .
C32 C 0.0246(3) 0.32044(18) 0.10294(18) 0.0252(7) Uani 1 1 d . . .
H32 H -0.0039 0.2750 0.0842 0.030 Uiso 1 1 calc R . .
C33 C 0.0759(3) 0.32550(17) 0.17611(17) 0.0208(7) Uani 1 1 d . . .
C34 C 0.0890(3) 0.26951(18) 0.22900(19) 0.0290(8) Uani 1 1 d . . .
H34 H 0.0629 0.2216 0.2169 0.035 Uiso 1 1 calc R . .
C35 C 0.1396(4) 0.28439(18) 0.29786(19) 0.0315(8) Uani 1 1 d . . .
H35 H 0.1471 0.2458 0.3322 0.038 Uiso 1 1 calc R . .
C36 C 0.1810(3) 0.35465(17) 0.32025(17) 0.0228(7) Uani 1 1 d . . .
H36 H 0.2168 0.3631 0.3679 0.027 Uiso 1 1 calc R . .
O8 O 0.13744(18) 0.58078(11) 0.49109(11) 0.0195(5) Uani 1 1 d . . .
O9 O 0.07227(19) 0.62833(11) 0.38235(11) 0.0192(5) Uani 1 1 d . . .
C37 C 0.0541(3) 0.60388(16) 0.44482(16) 0.0183(6) Uani 1 1 d . . .
C38 C -0.0754(3) 0.6020(2) 0.4691(2) 0.0360(9) Uani 1 1 d . . .
H38A H -0.0818 0.6329 0.5123 0.054 Uiso 1 1 calc R . .
H38B H -0.0975 0.5520 0.4813 0.054 Uiso 1 1 calc R . .
H38C H -0.1318 0.6199 0.4297 0.054 Uiso 1 1 calc R . .
O10 O 0.1863(2) 0.73254(12) 0.51569(11) 0.0220(5) Uani 1 1 d D . .
H101 H 0.1700 0.6886 0.5235 0.033 Uiso 1 1 d RD . .
C39 C 0.1820(3) 0.77046(19) 0.58451(17) 0.0283(8) Uani 1 1 d . . .
H39A H 0.2496 0.7535 0.6178 0.042 Uiso 1 1 calc R . .
H39B H 0.1028 0.7609 0.6062 0.042 Uiso 1 1 calc R . .
H39C H 0.1908 0.8227 0.5763 0.042 Uiso 1 1 calc R . .
O11 O 0.57177(19) 0.70990(11) 0.42766(12) 0.0206(5) Uani 1 1 d D . .
H111 H 0.5804 0.6647 0.4229 0.031 Uiso 1 1 d RD . .
C40 C 0.6717(3) 0.73722(19) 0.4743(2) 0.0322(8) Uani 1 1 d . . .
H40A H 0.6472 0.7833 0.4959 0.048 Uiso 1 1 calc R . .
H40B H 0.7444 0.7449 0.4455 0.048 Uiso 1 1 calc R . .
H40C H 0.6916 0.7020 0.5132 0.048 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 O1 1.8800(19) . ?
Mn1 O2 1.881(2) . ?
Mn1 O7 1.917(2) . ?
Mn1 N2 2.007(2) . ?
Mn1 O8 2.136(2) . ?
Mn1 Mn3 3.1621(7) . ?
Mn2 O4 1.877(2) . ?
Mn2 O1 1.9028(19) . ?
Mn2 O3 1.960(2) . ?
Mn2 N4 2.001(2) . ?
Mn2 O11 2.242(2) . ?
Mn2 O10 2.345(2) . ?
Mn3 O6 1.876(2) . ?
Mn3 O1 1.9061(19) . ?
Mn3 O5 1.910(2) . ?
Mn3 N6 1.989(2) . ?
Mn3 O9 2.147(2) . ?
O2 N1 1.357(3) . ?
N1 C1 1.286(4) . ?
O3 N2 1.354(3) . ?
N2 C2 1.299(4) . ?
C1 C5 1.482(4) . ?
C1 C2 1.494(4) . ?
C2 C3 1.466(4) . ?
C3 C12 1.375(4) . ?
C3 C4 1.416(4) . ?
C4 C9 1.405(4) . ?
C4 C5 1.409(4) . ?
C5 C6 1.380(4) . ?
C6 C7 1.416(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(5) . ?
C10 C11 1.369(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.430(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
O4 N3 1.363(3) . ?
N3 C13 1.301(4) . ?
O5 N4 1.371(3) . ?
N4 C14 1.289(4) . ?
C13 C17 1.481(4) . ?
C13 C14 1.485(4) . ?
C14 C15 1.466(4) . ?
C15 C24 1.389(4) . ?
C15 C16 1.411(4) . ?
C16 C21 1.400(4) . ?
C16 C17 1.420(4) . ?
C17 C18 1.365(5) . ?
C18 C19 1.421(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.413(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.427(4) . ?
C22 C23 1.372(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.420(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
O6 N5 1.364(3) . ?
N5 C25 1.284(4) . ?
O7 N6 1.360(3) . ?
N6 C26 1.295(4) . ?
C25 C29 1.476(4) . ?
C25 C26 1.490(4) . ?
C26 C27 1.467(4) . ?
C27 C36 1.374(4) . ?
C27 C28 1.411(4) . ?
C28 C33 1.405(4) . ?
C28 C29 1.413(4) . ?
C29 C30 1.372(4) . ?
C30 C31 1.416(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.429(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.418(5) . ?
C34 C35 1.378(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.423(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O8 C37 1.281(4) . ?
O9 C37 1.255(4) . ?
C37 C38 1.494(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O10 C39 1.445(4) . ?
O10 H101 0.8424 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O11 C40 1.436(4) . ?
O11 H111 0.8435 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
O1 Mn1 O2 163.59(9) . . ?
O1 Mn1 O7 93.28(8) . . ?
O2 Mn1 O7 82.32(8) . . ?
O1 Mn1 N2 89.89(9) . . ?
O2 Mn1 N2 91.16(9) . . ?
O7 Mn1 N2 167.10(10) . . ?
O1 Mn1 O8 91.24(8) . . ?
O2 Mn1 O8 104.91(9) . . ?
O7 Mn1 O8 96.03(9) . . ?
N2 Mn1 O8 96.39(9) . . ?
O1 Mn1 Mn3 33.63(6) . . ?
O2 Mn1 Mn3 146.48(6) . . ?
O7 Mn1 Mn3 64.20(6) . . ?
N2 Mn1 Mn3 121.94(7) . . ?
O8 Mn1 Mn3 78.54(6) . . ?
O4 Mn2 O1 176.28(10) . . ?
O4 Mn2 O3 89.69(9) . . ?
O1 Mn2 O3 91.94(8) . . ?
O4 Mn2 N4 90.95(9) . . ?
O1 Mn2 N4 87.90(9) . . ?
O3 Mn2 N4 171.93(10) . . ?
O4 Mn2 O11 90.21(9) . . ?
O1 Mn2 O11 86.49(8) . . ?
O3 Mn2 O11 88.35(9) . . ?
N4 Mn2 O11 99.68(9) . . ?
O4 Mn2 O10 88.55(9) . . ?
O1 Mn2 O10 94.97(8) . . ?
O3 Mn2 O10 82.79(8) . . ?
N4 Mn2 O10 89.18(9) . . ?
O11 Mn2 O10 171.07(8) . . ?
O6 Mn3 O1 167.13(10) . . ?
O6 Mn3 O5 85.31(9) . . ?
O1 Mn3 O5 90.77(8) . . ?
O6 Mn3 N6 91.16(9) . . ?
O1 Mn3 N6 90.07(9) . . ?
O5 Mn3 N6 167.55(10) . . ?
O6 Mn3 O9 99.86(9) . . ?
O1 Mn3 O9 93.01(8) . . ?
O5 Mn3 O9 106.04(9) . . ?
N6 Mn3 O9 86.32(9) . . ?
O6 Mn3 Mn1 151.79(7) . . ?
O1 Mn3 Mn1 33.11(6) . . ?
O5 Mn3 Mn1 122.74(6) . . ?
N6 Mn3 Mn1 60.83(6) . . ?
O9 Mn3 Mn1 76.64(6) . . ?
Mn1 O1 Mn2 118.49(10) . . ?
Mn1 O1 Mn3 113.27(10) . . ?
Mn2 O1 Mn3 119.48(10) . . ?
N1 O2 Mn1 132.54(17) . . ?
C1 N1 O2 118.6(2) . . ?
N2 O3 Mn2 117.38(15) . . ?
C2 N2 O3 115.8(2) . . ?
C2 N2 Mn1 124.4(2) . . ?
O3 N2 Mn1 119.71(17) . . ?
N1 C1 C5 123.3(3) . . ?
N1 C1 C2 130.3(3) . . ?
C5 C1 C2 106.4(2) . . ?
N2 C2 C3 130.2(3) . . ?
N2 C2 C1 122.2(3) . . ?
C3 C2 C1 107.7(2) . . ?
C12 C3 C4 119.8(3) . . ?
C12 C3 C2 133.9(3) . . ?
C4 C3 C2 106.3(3) . . ?
C9 C4 C5 123.1(3) . . ?
C9 C4 C3 123.8(3) . . ?
C5 C4 C3 113.1(3) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 C1 133.8(3) . . ?
C4 C5 C1 106.5(3) . . ?
C5 C6 C7 117.9(3) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C8 C7 C6 122.6(3) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 116.5(3) . . ?
C4 C9 C10 115.3(3) . . ?
C8 C9 C10 128.2(3) . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 123.0(3) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C3 C12 C11 117.2(3) . . ?
C3 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
N3 O4 Mn2 131.55(17) . . ?
C13 N3 O4 117.7(2) . . ?
N4 O5 Mn3 116.80(16) . . ?
C14 N4 O5 115.3(2) . . ?
C14 N4 Mn2 124.7(2) . . ?
O5 N4 Mn2 119.94(17) . . ?
N3 C13 C17 123.0(3) . . ?
N3 C13 C14 130.2(3) . . ?
C17 C13 C14 106.7(2) . . ?
N4 C14 C15 130.0(3) . . ?
N4 C14 C13 122.2(3) . . ?
C15 C14 C13 107.8(2) . . ?
C24 C15 C16 119.4(3) . . ?
C24 C15 C14 134.3(3) . . ?
C16 C15 C14 106.3(2) . . ?
C21 C16 C15 123.5(3) . . ?
C21 C16 C17 123.4(3) . . ?
C15 C16 C17 113.0(3) . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 C13 134.7(3) . . ?
C16 C17 C13 106.0(3) . . ?
C17 C18 C19 117.9(3) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C20 C19 C18 123.0(3) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 116.3(3) . . ?
C16 C21 C22 116.2(3) . . ?
C20 C21 C22 127.5(3) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 123.2(3) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C15 C24 C23 117.5(3) . . ?
C15 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
N5 O6 Mn3 132.55(17) . . ?
C25 N5 O6 118.5(2) . . ?
N6 O7 Mn1 116.20(16) . . ?
C26 N6 O7 115.6(2) . . ?
C26 N6 Mn3 125.25(19) . . ?
O7 N6 Mn3 118.65(16) . . ?
N5 C25 C29 123.8(3) . . ?
N5 C25 C26 130.2(3) . . ?
C29 C25 C26 106.0(2) . . ?
N6 C26 C27 130.3(3) . . ?
N6 C26 C25 121.7(3) . . ?
C27 C26 C25 108.0(2) . . ?
C36 C27 C28 119.9(3) . . ?
C36 C27 C26 133.9(3) . . ?
C28 C27 C26 106.1(3) . . ?
C33 C28 C27 123.7(3) . . ?
C33 C28 C29 123.4(3) . . ?
C27 C28 C29 112.9(3) . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 C25 134.0(3) . . ?
C28 C29 C25 106.9(2) . . ?
C29 C30 C31 118.5(3) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C32 C31 C30 122.8(3) . . ?
C32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C34 115.8(3) . . ?
C28 C33 C32 116.2(3) . . ?
C34 C33 C32 128.0(3) . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 123.4(3) . . ?
C34 C35 H35 118.3 . . ?
C36 C35 H35 118.3 . . ?
C27 C36 C35 117.0(3) . . ?
C27 C36 H36 121.5 . . ?
C35 C36 H36 121.5 . . ?
C37 O8 Mn1 126.70(19) . . ?
C37 O9 Mn3 130.27(19) . . ?
O9 C37 O8 125.8(3) . . ?
O9 C37 C38 118.2(3) . . ?
O8 C37 C38 115.9(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 O10 Mn2 117.67(19) . . ?
C39 O10 H101 107.4 . . ?
Mn2 O10 H101 102.0 . . ?
O10 C39 H39A 109.5 . . ?
O10 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O10 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 O11 Mn2 118.7(2) . . ?
C40 O11 H111 108.9 . . ?
Mn2 O11 H111 104.9 . . ?
O11 C40 H40A 109.5 . . ?
O11 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O11 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mn1 Mn3 O6 156.48(19) . . . . ?
O2 Mn1 Mn3 O6 6.4(2) . . . . ?
O7 Mn1 Mn3 O6 9.17(17) . . . . ?
N2 Mn1 Mn3 O6 176.20(18) . . . . ?
O8 Mn1 Mn3 O6 -93.37(17) . . . . ?
O2 Mn1 Mn3 O1 -150.09(17) . . . . ?
O7 Mn1 Mn3 O1 -147.31(13) . . . . ?
N2 Mn1 Mn3 O1 19.72(13) . . . . ?
O8 Mn1 Mn3 O1 110.16(12) . . . . ?
O1 Mn1 Mn3 O5 -16.92(13) . . . . ?
O2 Mn1 Mn3 O5 -167.01(15) . . . . ?
O7 Mn1 Mn3 O5 -164.23(11) . . . . ?
N2 Mn1 Mn3 O5 2.80(12) . . . . ?
O8 Mn1 Mn3 O5 93.23(10) . . . . ?
O1 Mn1 Mn3 N6 149.15(14) . . . . ?
O2 Mn1 Mn3 N6 -0.93(15) . . . . ?
O7 Mn1 Mn3 N6 1.85(11) . . . . ?
N2 Mn1 Mn3 N6 168.88(11) . . . . ?
O8 Mn1 Mn3 N6 -100.69(10) . . . . ?
O1 Mn1 Mn3 O9 -117.57(12) . . . . ?
O2 Mn1 Mn3 O9 92.34(14) . . . . ?
O7 Mn1 Mn3 O9 95.12(9) . . . . ?
N2 Mn1 Mn3 O9 -97.85(10) . . . . ?
O8 Mn1 Mn3 O9 -7.42(8) . . . . ?
O2 Mn1 O1 Mn2 -109.6(3) . . . . ?
O7 Mn1 O1 Mn2 176.60(11) . . . . ?
N2 Mn1 O1 Mn2 -15.91(12) . . . . ?
O8 Mn1 O1 Mn2 80.48(12) . . . . ?
Mn3 Mn1 O1 Mn2 147.45(18) . . . . ?
O2 Mn1 O1 Mn3 102.9(3) . . . . ?
O7 Mn1 O1 Mn3 29.15(11) . . . . ?
N2 Mn1 O1 Mn3 -163.36(11) . . . . ?
O8 Mn1 O1 Mn3 -66.96(11) . . . . ?
O3 Mn2 O1 Mn1 15.88(12) . . . . ?
N4 Mn2 O1 Mn1 -156.05(12) . . . . ?
O11 Mn2 O1 Mn1 104.11(11) . . . . ?
O10 Mn2 O1 Mn1 -67.06(11) . . . . ?
O3 Mn2 O1 Mn3 161.28(12) . . . . ?
N4 Mn2 O1 Mn3 -10.65(12) . . . . ?
O11 Mn2 O1 Mn3 -110.49(12) . . . . ?
O10 Mn2 O1 Mn3 78.35(12) . . . . ?
O6 Mn3 O1 Mn1 -122.1(4) . . . . ?
O5 Mn3 O1 Mn1 165.83(11) . . . . ?
N6 Mn3 O1 Mn1 -26.60(12) . . . . ?
O9 Mn3 O1 Mn1 59.72(11) . . . . ?
O6 Mn3 O1 Mn2 90.8(4) . . . . ?
O5 Mn3 O1 Mn2 18.73(13) . . . . ?
N6 Mn3 O1 Mn2 -173.70(12) . . . . ?
O9 Mn3 O1 Mn2 -87.37(12) . . . . ?
Mn1 Mn3 O1 Mn2 -147.10(19) . . . . ?
O1 Mn1 O2 N1 102.0(4) . . . . ?
O7 Mn1 O2 N1 177.3(2) . . . . ?
N2 Mn1 O2 N1 8.4(2) . . . . ?
O8 Mn1 O2 N1 -88.5(2) . . . . ?
Mn3 Mn1 O2 N1 179.78(17) . . . . ?
Mn1 O2 N1 C1 -4.1(4) . . . . ?
O4 Mn2 O3 N2 175.03(19) . . . . ?
O1 Mn2 O3 N2 -8.31(19) . . . . ?
O11 Mn2 O3 N2 -94.75(19) . . . . ?
O10 Mn2 O3 N2 86.45(19) . . . . ?
Mn2 O3 N2 C2 -178.68(19) . . . . ?
Mn2 O3 N2 Mn1 -1.1(3) . . . . ?
O1 Mn1 N2 C2 -172.6(2) . . . . ?
O2 Mn1 N2 C2 -9.0(2) . . . . ?
O7 Mn1 N2 C2 -68.3(5) . . . . ?
O8 Mn1 N2 C2 96.1(2) . . . . ?
Mn3 Mn1 N2 C2 176.6(2) . . . . ?
O1 Mn1 N2 O3 10.1(2) . . . . ?
O2 Mn1 N2 O3 173.7(2) . . . . ?
O7 Mn1 N2 O3 114.4(4) . . . . ?
O8 Mn1 N2 O3 -81.2(2) . . . . ?
Mn3 Mn1 N2 O3 -0.7(2) . . . . ?
O2 N1 C1 C5 -180.0(2) . . . . ?
O2 N1 C1 C2 -2.9(5) . . . . ?
O3 N2 C2 C3 2.1(4) . . . . ?
Mn1 N2 C2 C3 -175.3(2) . . . . ?
O3 N2 C2 C1 -176.3(2) . . . . ?
Mn1 N2 C2 C1 6.3(4) . . . . ?
N1 C1 C2 N2 1.3(5) . . . . ?
C5 C1 C2 N2 178.8(3) . . . . ?
N1 C1 C2 C3 -177.4(3) . . . . ?
C5 C1 C2 C3 0.1(3) . . . . ?
N2 C2 C3 C12 2.7(6) . . . . ?
C1 C2 C3 C12 -178.8(3) . . . . ?
N2 C2 C3 C4 -179.1(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C12 C3 C4 C9 -0.3(5) . . . . ?
C2 C3 C4 C9 -178.9(3) . . . . ?
C12 C3 C4 C5 179.4(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C9 C4 C5 C6 -1.6(5) . . . . ?
C3 C4 C5 C6 178.7(3) . . . . ?
C9 C4 C5 C1 179.0(3) . . . . ?
C3 C4 C5 C1 -0.8(3) . . . . ?
N1 C1 C5 C6 -1.3(5) . . . . ?
C2 C1 C5 C6 -179.0(3) . . . . ?
N1 C1 C5 C4 178.1(3) . . . . ?
C2 C1 C5 C4 0.4(3) . . . . ?
C4 C5 C6 C7 1.5(5) . . . . ?
C1 C5 C6 C7 -179.2(3) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C5 C4 C9 C8 0.8(5) . . . . ?
C3 C4 C9 C8 -179.5(3) . . . . ?
C5 C4 C9 C10 -179.1(3) . . . . ?
C3 C4 C9 C10 0.6(4) . . . . ?
C7 C8 C9 C4 0.1(5) . . . . ?
C7 C8 C9 C10 180.0(3) . . . . ?
C4 C9 C10 C11 -0.4(5) . . . . ?
C8 C9 C10 C11 179.7(3) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C4 C3 C12 C11 -0.1(4) . . . . ?
C2 C3 C12 C11 178.0(3) . . . . ?
C10 C11 C12 C3 0.3(5) . . . . ?
O3 Mn2 O4 N3 -153.2(2) . . . . ?
N4 Mn2 O4 N3 18.8(3) . . . . ?
O11 Mn2 O4 N3 118.5(2) . . . . ?
O10 Mn2 O4 N3 -70.4(2) . . . . ?
Mn2 O4 N3 C13 -16.4(4) . . . . ?
O6 Mn3 O5 N4 169.6(2) . . . . ?
O1 Mn3 O5 N4 -22.67(19) . . . . ?
N6 Mn3 O5 N4 -116.5(4) . . . . ?
O9 Mn3 O5 N4 70.7(2) . . . . ?
Mn1 Mn3 O5 N4 -13.5(2) . . . . ?
Mn3 O5 N4 C14 -159.5(2) . . . . ?
Mn3 O5 N4 Mn2 20.7(3) . . . . ?
O4 Mn2 N4 C14 -9.4(3) . . . . ?
O1 Mn2 N4 C14 174.1(3) . . . . ?
O11 Mn2 N4 C14 -99.8(2) . . . . ?
O10 Mn2 N4 C14 79.1(2) . . . . ?
O4 Mn2 N4 O5 170.3(2) . . . . ?
O1 Mn2 N4 O5 -6.1(2) . . . . ?
O11 Mn2 N4 O5 79.9(2) . . . . ?
O10 Mn2 N4 O5 -101.1(2) . . . . ?
O4 N3 C13 C17 -177.2(3) . . . . ?
O4 N3 C13 C14 -0.3(5) . . . . ?
O5 N4 C14 C15 1.6(5) . . . . ?
Mn2 N4 C14 C15 -178.6(2) . . . . ?
O5 N4 C14 C13 -180.0(2) . . . . ?
Mn2 N4 C14 C13 -0.2(4) . . . . ?
N3 C13 C14 N4 8.3(5) . . . . ?
C17 C13 C14 N4 -174.5(3) . . . . ?
N3 C13 C14 C15 -173.0(3) . . . . ?
C17 C13 C14 C15 4.2(3) . . . . ?
N4 C14 C15 C24 -4.6(6) . . . . ?
C13 C14 C15 C24 176.8(3) . . . . ?
N4 C14 C15 C16 175.3(3) . . . . ?
C13 C14 C15 C16 -3.3(3) . . . . ?
C24 C15 C16 C21 1.6(5) . . . . ?
C14 C15 C16 C21 -178.3(3) . . . . ?
C24 C15 C16 C17 -178.9(3) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C21 C16 C17 C18 2.3(5) . . . . ?
C15 C16 C17 C18 -177.2(3) . . . . ?
C21 C16 C17 C13 -179.1(3) . . . . ?
C15 C16 C17 C13 1.5(4) . . . . ?
N3 C13 C17 C18 -7.6(6) . . . . ?
C14 C13 C17 C18 174.9(4) . . . . ?
N3 C13 C17 C16 174.0(3) . . . . ?
C14 C13 C17 C16 -3.5(3) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C13 C17 C18 C19 -178.8(4) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C15 C16 C21 C20 177.1(3) . . . . ?
C17 C16 C21 C20 -2.3(5) . . . . ?
C15 C16 C21 C22 -1.9(5) . . . . ?
C17 C16 C21 C22 178.7(3) . . . . ?
C19 C20 C21 C16 0.7(5) . . . . ?
C19 C20 C21 C22 179.6(4) . . . . ?
C16 C21 C22 C23 0.8(5) . . . . ?
C20 C21 C22 C23 -178.1(3) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C16 C15 C24 C23 -0.1(4) . . . . ?
C14 C15 C24 C23 179.8(3) . . . . ?
C22 C23 C24 C15 -1.1(5) . . . . ?
O1 Mn3 O6 N5 97.5(4) . . . . ?
O5 Mn3 O6 N5 170.1(3) . . . . ?
N6 Mn3 O6 N5 2.1(3) . . . . ?
O9 Mn3 O6 N5 -84.4(3) . . . . ?
Mn1 Mn3 O6 N5 -4.3(4) . . . . ?
Mn3 O6 N5 C25 1.1(4) . . . . ?
O1 Mn1 O7 N6 -20.07(18) . . . . ?
O2 Mn1 O7 N6 175.82(19) . . . . ?
N2 Mn1 O7 N6 -124.0(4) . . . . ?
O8 Mn1 O7 N6 71.53(18) . . . . ?
Mn3 Mn1 O7 N6 -2.63(15) . . . . ?
Mn1 O7 N6 C26 -168.2(2) . . . . ?
Mn1 O7 N6 Mn3 4.3(2) . . . . ?
O6 Mn3 N6 C26 -7.5(2) . . . . ?
O1 Mn3 N6 C26 -174.7(2) . . . . ?
O5 Mn3 N6 C26 -80.8(5) . . . . ?
O9 Mn3 N6 C26 92.3(2) . . . . ?
Mn1 Mn3 N6 C26 169.0(3) . . . . ?
O6 Mn3 N6 O7 -179.22(19) . . . . ?
O1 Mn3 N6 O7 13.59(19) . . . . ?
O5 Mn3 N6 O7 107.5(4) . . . . ?
O9 Mn3 N6 O7 -79.42(19) . . . . ?
Mn1 Mn3 N6 O7 -2.67(15) . . . . ?
O6 N5 C25 C29 176.8(3) . . . . ?
O6 N5 C25 C26 -0.5(5) . . . . ?
O7 N6 C26 C27 2.7(4) . . . . ?
Mn3 N6 C26 C27 -169.2(2) . . . . ?
O7 N6 C26 C25 -178.3(2) . . . . ?
Mn3 N6 C26 C25 9.8(4) . . . . ?
N5 C25 C26 N6 -5.4(5) . . . . ?
C29 C25 C26 N6 176.9(3) . . . . ?
N5 C25 C26 C27 173.8(3) . . . . ?
C29 C25 C26 C27 -3.9(3) . . . . ?
N6 C26 C27 C36 4.3(6) . . . . ?
C25 C26 C27 C36 -174.8(3) . . . . ?
N6 C26 C27 C28 -178.5(3) . . . . ?
C25 C26 C27 C28 2.4(3) . . . . ?
C36 C27 C28 C33 -0.4(5) . . . . ?
C26 C27 C28 C33 -178.1(3) . . . . ?
C36 C27 C28 C29 177.8(3) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C33 C28 C29 C30 -2.6(5) . . . . ?
C27 C28 C29 C30 179.2(3) . . . . ?
C33 C28 C29 C25 175.6(3) . . . . ?
C27 C28 C29 C25 -2.5(4) . . . . ?
N5 C25 C29 C30 3.9(6) . . . . ?
C26 C25 C29 C30 -178.3(3) . . . . ?
N5 C25 C29 C28 -174.0(3) . . . . ?
C26 C25 C29 C28 3.9(3) . . . . ?
C28 C29 C30 C31 1.4(5) . . . . ?
C25 C29 C30 C31 -176.2(3) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
C30 C31 C32 C33 -1.5(5) . . . . ?
C27 C28 C33 C34 1.4(5) . . . . ?
C29 C28 C33 C34 -176.6(3) . . . . ?
C27 C28 C33 C32 179.6(3) . . . . ?
C29 C28 C33 C32 1.6(5) . . . . ?
C31 C32 C33 C28 0.4(5) . . . . ?
C31 C32 C33 C34 178.4(3) . . . . ?
C28 C33 C34 C35 -1.2(5) . . . . ?
C32 C33 C34 C35 -179.1(3) . . . . ?
C33 C34 C35 C36 0.0(6) . . . . ?
C28 C27 C36 C35 -0.9(5) . . . . ?
C26 C27 C36 C35 176.1(3) . . . . ?
C34 C35 C36 C27 1.1(6) . . . . ?
O1 Mn1 O8 C37 45.9(2) . . . . ?
O2 Mn1 O8 C37 -131.2(2) . . . . ?
O7 Mn1 O8 C37 -47.5(2) . . . . ?
N2 Mn1 O8 C37 135.9(2) . . . . ?
Mn3 Mn1 O8 C37 14.6(2) . . . . ?
O6 Mn3 O9 C37 156.5(3) . . . . ?
O1 Mn3 O9 C37 -23.9(3) . . . . ?
O5 Mn3 O9 C37 -115.5(3) . . . . ?
N6 Mn3 O9 C37 66.0(3) . . . . ?
Mn1 Mn3 O9 C37 5.1(2) . . . . ?
Mn3 O9 C37 O8 4.1(5) . . . . ?
Mn3 O9 C37 C38 -176.9(2) . . . . ?
Mn1 O8 C37 O9 -16.7(4) . . . . ?
Mn1 O8 C37 C38 164.3(2) . . . . ?
O4 Mn2 O10 C39 -29.7(2) . . . . ?
O1 Mn2 O10 C39 151.5(2) . . . . ?
O3 Mn2 O10 C39 60.1(2) . . . . ?
N4 Mn2 O10 C39 -120.7(2) . . . . ?
O4 Mn2 O11 C40 33.3(2) . . . . ?
O1 Mn2 O11 C40 -148.4(2) . . . . ?
O3 Mn2 O11 C40 -56.3(2) . . . . ?
N4 Mn2 O11 C40 124.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H101 O8 0.84 2.10 2.876(3) 153.5 .
O11 H111 N1 0.84 1.96 2.805(3) 174.9 3_666

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_20141104-czl-wxy-xg284-2
_database_code_depnum_ccdc_archive 'CCDC 1498108'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C107 H73 Mn6 N19 O15), 2(C5 H5 N), 4(Cl O4), C H4 O, 4(H2 O)'
_chemical_formula_sum            'C225 H168 Cl4 Mn12 N40 O51'
_chemical_formula_weight         5049.07

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_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                   17.1115(8)
_cell_length_b                   18.8978(6)
_cell_length_c                   19.9978(6)
_cell_angle_alpha                67.248(3)
_cell_angle_beta                 89.768(3)
_cell_angle_gamma                70.924(4)
_cell_volume                     5580.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    13588
_cell_measurement_theta_min      2.9122
_cell_measurement_theta_max      28.5501

_exptl_crystal_description       block
_exptl_crystal_colour            'black brown'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2574
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_T_max  0.8580
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52316
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.02
_reflns_number_total             19658
_reflns_number_gt                12922
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0849P)²+6.6151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19658
_refine_ls_number_parameters     1516
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1951
_refine_ls_wR_factor_gt          0.1642
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.074
_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 0.77618(4) 0.40717(4) 0.26430(4) 0.03368(18) Uani 1 1 d . . .
Mn2 Mn 0.94914(4) 0.26014(4) 0.35666(4) 0.03702(19) Uani 1 1 d . . .
Mn3 Mn 0.92394(4) 0.33237(4) 0.17768(4) 0.0398(2) Uani 1 1 d . . .
Mn4 Mn 0.72815(4) 0.60049(4) 0.25480(4) 0.03375(18) Uani 1 1 d . . .
Mn5 Mn 0.57466(5) 0.68173(4) 0.33261(4) 0.0411(2) Uani 1 1 d . . .
Mn6 Mn 0.55638(4) 0.74357(4) 0.15473(4) 0.03773(19) Uani 1 1 d . . .
O1 O 0.87824(18) 0.32647(18) 0.26726(16) 0.0366(7) Uani 1 1 d . . .
O2 O 0.78823(19) 0.36494(18) 0.37139(16) 0.0397(8) Uani 1 1 d . . .
O3 O 1.0317(2) 0.2146(2) 0.43693(17) 0.0496(9) Uani 1 1 d . . .
N1 N 0.8634(2) 0.3091(2) 0.4086(2) 0.0354(9) Uani 1 1 d . . .
N2 N 1.0251(3) 0.1952(2) 0.5088(2) 0.0444(10) Uani 1 1 d . . .
C1 C 0.8728(3) 0.2843(3) 0.4795(2) 0.0361(10) Uani 1 1 d . . .
C2 C 0.9534(3) 0.2260(3) 0.5262(2) 0.0400(11) Uani 1 1 d . . .
C3 C 0.9399(3) 0.2097(3) 0.6026(3) 0.0446(12) Uani 1 1 d . . .
C4 C 0.8574(3) 0.2578(3) 0.6002(3) 0.0430(12) Uani 1 1 d . . .
C5 C 0.8141(3) 0.3039(3) 0.5284(3) 0.0396(11) Uani 1 1 d . . .
C6 C 0.7318(3) 0.3535(3) 0.5177(3) 0.0503(13) Uani 1 1 d . . .
H6 H 0.7016 0.3839 0.4710 0.060 Uiso 1 1 calc R . .
C7 C 0.6949(4) 0.3566(3) 0.5800(3) 0.0610(15) Uani 1 1 d . . .
H7 H 0.6394 0.3901 0.5736 0.073 Uiso 1 1 calc R . .
C8 C 0.7374(4) 0.3121(3) 0.6499(3) 0.0589(15) Uani 1 1 d . . .
H8 H 0.7104 0.3165 0.6893 0.071 Uiso 1 1 calc R . .
C9 C 0.8212(4) 0.2598(3) 0.6624(3) 0.0511(13) Uani 1 1 d . . .
C10 C 0.8731(5) 0.2089(4) 0.7300(3) 0.0673(17) Uani 1 1 d . . .
H10 H 0.8527 0.2079 0.7734 0.081 Uiso 1 1 calc R . .
C11 C 0.9533(5) 0.1612(4) 0.7319(3) 0.0680(18) Uani 1 1 d . . .
H11 H 0.9856 0.1269 0.7773 0.082 Uiso 1 1 calc R . .
C12 C 0.9896(4) 0.1612(3) 0.6686(3) 0.0533(14) Uani 1 1 d . . .
H12 H 1.0450 0.1294 0.6716 0.064 Uiso 1 1 calc R . .
O4 O 1.0422(2) 0.2240(2) 0.31066(17) 0.0517(9) Uani 1 1 d . . .
O5 O 0.9680(2) 0.3390(2) 0.08949(17) 0.0516(9) Uani 1 1 d . . .
N3 N 1.0305(2) 0.2460(2) 0.2370(2) 0.0433(10) Uani 1 1 d . . .
N4 N 1.0369(3) 0.2872(3) 0.0771(2) 0.0519(11) Uani 1 1 d . . .
C13 C 1.0941(3) 0.2126(3) 0.2107(3) 0.0440(12) Uani 1 1 d . . .
C14 C 1.0914(3) 0.2320(3) 0.1307(3) 0.0499(13) Uani 1 1 d . . .
C15 C 1.1738(3) 0.1784(3) 0.1232(3) 0.0538(14) Uani 1 1 d . . .
C16 C 1.2206(3) 0.1358(3) 0.1933(3) 0.0530(14) Uani 1 1 d . . .
C17 C 1.1768(3) 0.1537(3) 0.2477(3) 0.0503(13) Uani 1 1 d . . .
C18 C 1.2154(3) 0.1170(3) 0.3187(3) 0.0573(14) Uani 1 1 d . . .
H18 H 1.1876 0.1274 0.3558 0.069 Uiso 1 1 calc R . .
C19 C 1.2992(4) 0.0626(4) 0.3334(4) 0.0721(18) Uani 1 1 d . . .
H19 H 1.3266 0.0381 0.3811 0.087 Uiso 1 1 calc R . .
C20 C 1.3409(4) 0.0449(4) 0.2817(4) 0.077(2) Uani 1 1 d . . .
H20 H 1.3955 0.0077 0.2946 0.092 Uiso 1 1 calc R . .
C21 C 1.3033(4) 0.0816(3) 0.2081(4) 0.0625(16) Uani 1 1 d . . .
C22 C 1.3377(4) 0.0715(4) 0.1474(5) 0.084(2) Uani 1 1 d . . .
H22 H 1.3923 0.0360 0.1539 0.100 Uiso 1 1 calc R . .
C23 C 1.2926(5) 0.1127(4) 0.0784(5) 0.082(2) Uani 1 1 d . . .
H23 H 1.3179 0.1041 0.0396 0.098 Uiso 1 1 calc R . .
C24 C 1.2096(4) 0.1675(4) 0.0641(4) 0.0720(18) Uani 1 1 d . . .
H24 H 1.1802 0.1952 0.0170 0.086 Uiso 1 1 calc R . .
O6 O 0.8231(2) 0.41921(19) 0.11978(16) 0.0440(8) Uani 1 1 d . . .
O7 O 0.67898(18) 0.49815(18) 0.25700(16) 0.0364(7) Uani 1 1 d . . .
N5 N 0.7599(2) 0.4448(2) 0.1555(2) 0.0370(9) Uani 1 1 d . . .
N6 N 0.6065(2) 0.5325(2) 0.2077(2) 0.0413(9) Uani 1 1 d . . .
C25 C 0.6874(3) 0.4882(3) 0.1160(2) 0.0365(10) Uani 1 1 d . . .
C26 C 0.6128(3) 0.5250(3) 0.1468(3) 0.0400(11) Uani 1 1 d . . .
C27 C 0.5421(3) 0.5652(3) 0.0872(3) 0.0446(12) Uani 1 1 d . . .
C28 C 0.5742(3) 0.5558(3) 0.0260(3) 0.0449(12) Uani 1 1 d . . .
C29 C 0.6608(3) 0.5110(3) 0.0389(3) 0.0413(11) Uani 1 1 d . . .
C30 C 0.6999(4) 0.4965(3) -0.0164(3) 0.0514(13) Uani 1 1 d . . .
H30 H 0.7565 0.4657 -0.0085 0.062 Uiso 1 1 calc R . .
C31 C 0.6522(4) 0.5295(4) -0.0860(3) 0.0619(16) Uani 1 1 d . . .
H31 H 0.6786 0.5210 -0.1244 0.074 Uiso 1 1 calc R . .
C32 C 0.5682(4) 0.5737(3) -0.0986(3) 0.0605(16) Uani 1 1 d . . .
H32 H 0.5389 0.5940 -0.1451 0.073 Uiso 1 1 calc R . .
C33 C 0.5258(4) 0.5888(3) -0.0423(3) 0.0552(14) Uani 1 1 d . . .
C34 C 0.4414(4) 0.6320(4) -0.0462(4) 0.0656(17) Uani 1 1 d . . .
H34 H 0.4064 0.6551 -0.0903 0.079 Uiso 1 1 calc R . .
C35 C 0.4091(4) 0.6410(4) 0.0139(4) 0.0699(18) Uani 1 1 d . . .
H35 H 0.3524 0.6701 0.0096 0.084 Uiso 1 1 calc R . .
C36 C 0.4592(3) 0.6077(3) 0.0823(3) 0.0558(14) Uani 1 1 d . . .
H36 H 0.4364 0.6144 0.1227 0.067 Uiso 1 1 calc R . .
N7 N 0.6862(3) 0.3362(3) 0.2728(2) 0.0478(10) Uani 1 1 d . . .
C37 C 0.6344(4) 0.3343(4) 0.3227(4) 0.0693(17) Uani 1 1 d . . .
H37 H 0.6278 0.3700 0.3454 0.083 Uiso 1 1 calc R . .
C38 C 0.5907(5) 0.2831(5) 0.3419(5) 0.097(2) Uani 1 1 d . . .
H38 H 0.5564 0.2837 0.3780 0.117 Uiso 1 1 calc R . .
C39 C 0.5960(6) 0.2318(6) 0.3101(5) 0.109(3) Uani 1 1 d . . .
H39 H 0.5673 0.1954 0.3243 0.130 Uiso 1 1 calc R . .
C40 C 0.6454(6) 0.2348(5) 0.2555(5) 0.100(3) Uani 1 1 d . . .
H40 H 0.6488 0.2021 0.2300 0.120 Uiso 1 1 calc R . .
C41 C 0.6905(4) 0.2876(4) 0.2389(3) 0.0658(16) Uani 1 1 d . . .
H41 H 0.7248 0.2887 0.2026 0.079 Uiso 1 1 calc R . .
N8 N 0.9145(3) 0.1482(2) 0.3903(2) 0.0453(10) Uani 1 1 d . . .
C42 C 0.8354(4) 0.1502(3) 0.3908(3) 0.0591(15) Uani 1 1 d . . .
H42 H 0.7932 0.1996 0.3830 0.071 Uiso 1 1 calc R . .
C43 C 0.8138(4) 0.0834(4) 0.4021(3) 0.0731(18) Uani 1 1 d . . .
H43 H 0.7581 0.0875 0.4016 0.088 Uiso 1 1 calc R . .
C44 C 0.8760(5) 0.0102(4) 0.4144(3) 0.0722(18) Uani 1 1 d . . .
H44 H 0.8629 -0.0359 0.4207 0.087 Uiso 1 1 calc R . .
C45 C 0.9566(4) 0.0059(4) 0.4172(3) 0.0644(16) Uani 1 1 d . . .
H45 H 0.9995 -0.0438 0.4276 0.077 Uiso 1 1 calc R . .
C46 C 0.9743(4) 0.0752(3) 0.4046(3) 0.0552(14) Uani 1 1 d . . .
H46 H 1.0299 0.0716 0.4059 0.066 Uiso 1 1 calc R . .
N9 N 0.9888(3) 0.4256(3) 0.1775(2) 0.0494(11) Uani 1 1 d . . .
C47 C 1.0390(4) 0.4195(4) 0.2316(3) 0.0632(16) Uani 1 1 d . . .
H47 H 1.0459 0.3774 0.2775 0.076 Uiso 1 1 calc R . .
C48 C 1.0813(4) 0.4724(5) 0.2229(5) 0.086(2) Uani 1 1 d . . .
H48 H 1.1151 0.4668 0.2623 0.103 Uiso 1 1 calc R . .
C49 C 1.0727(5) 0.5329(5) 0.1556(6) 0.100(3) Uani 1 1 d . . .
H49 H 1.1015 0.5688 0.1480 0.120 Uiso 1 1 calc R . .
C50 C 1.0216(5) 0.5406(4) 0.0993(5) 0.089(2) Uani 1 1 d . . .
H50 H 1.0146 0.5818 0.0528 0.106 Uiso 1 1 calc R . .
C51 C 0.9811(4) 0.4863(3) 0.1130(3) 0.0633(16) Uani 1 1 d . . .
H51 H 0.9457 0.4921 0.0745 0.076 Uiso 1 1 calc R . .
N10 N 0.8816(3) 0.2326(3) 0.1632(2) 0.0562(12) Uani 1 1 d . . .
C52 C 0.8988(6) 0.1581(4) 0.2131(4) 0.092(2) Uani 1 1 d . . .
H52 H 0.9309 0.1432 0.2571 0.110 Uiso 1 1 calc R . .
C53 C 0.8728(8) 0.1016(6) 0.2045(5) 0.137(4) Uani 1 1 d . . .
H53 H 0.8846 0.0500 0.2423 0.164 Uiso 1 1 calc R . .
C54 C 0.8295(8) 0.1212(7) 0.1401(6) 0.138(4) Uani 1 1 d . . .
H54 H 0.8119 0.0829 0.1326 0.166 Uiso 1 1 calc R . .
C55 C 0.8115(6) 0.1973(6) 0.0860(5) 0.107(3) Uani 1 1 d . . .
H55 H 0.7814 0.2128 0.0409 0.129 Uiso 1 1 calc R . .
C56 C 0.8395(5) 0.2494(4) 0.1010(4) 0.082(2) Uani 1 1 d . . .
H56 H 0.8279 0.3015 0.0642 0.098 Uiso 1 1 calc R . .
O8 O 0.62327(19) 0.68093(18) 0.24621(16) 0.0377(7) Uani 1 1 d . . .
O9 O 0.82632(18) 0.50735(18) 0.26837(16) 0.0386(7) Uani 1 1 d . . .
O10 O 0.6746(2) 0.5996(2) 0.39497(17) 0.0468(8) Uani 1 1 d . . .
N11 N 0.8957(2) 0.4712(2) 0.3216(2) 0.0402(9) Uani 1 1 d . . .
N12 N 0.7394(2) 0.5686(2) 0.3634(2) 0.0378(9) Uani 1 1 d . . .
C57 C 0.8847(3) 0.4801(3) 0.3819(3) 0.0398(11) Uani 1 1 d . . .
C58 C 0.8078(3) 0.5218(3) 0.4068(2) 0.0380(11) Uani 1 1 d . . .
C59 C 0.8270(3) 0.4983(3) 0.4851(3) 0.0458(12) Uani 1 1 d . . .
C60 C 0.9120(3) 0.4494(3) 0.5046(3) 0.0458(12) Uani 1 1 d . . .
C61 C 0.9507(3) 0.4375(3) 0.4457(3) 0.0449(12) Uani 1 1 d . . .
C62 C 1.0331(3) 0.3908(3) 0.4574(3) 0.0597(15) Uani 1 1 d . . .
H62 H 1.0602 0.3820 0.4194 0.072 Uiso 1 1 calc R . .
C63 C 1.0761(4) 0.3561(3) 0.5292(4) 0.0716(19) Uani 1 1 d . . .
H63 H 1.1325 0.3243 0.5378 0.086 Uiso 1 1 calc R . .
C64 C 1.0391(4) 0.3672(4) 0.5857(4) 0.0704(18) Uani 1 1 d . . .
H64 H 1.0706 0.3435 0.6318 0.085 Uiso 1 1 calc R . .
C65 C 0.9539(4) 0.4139(3) 0.5764(3) 0.0566(15) Uani 1 1 d . . .
C66 C 0.9051(5) 0.4293(4) 0.6294(3) 0.0699(18) Uani 1 1 d . . .
H66 H 0.9295 0.4067 0.6780 0.084 Uiso 1 1 calc R . .
C67 C 0.8226(4) 0.4769(4) 0.6108(3) 0.0692(17) Uani 1 1 d . . .
H67 H 0.7919 0.4855 0.6472 0.083 Uiso 1 1 calc R . .
C68 C 0.7818(4) 0.5136(3) 0.5377(3) 0.0564(14) Uani 1 1 d . . .
H68 H 0.7259 0.5473 0.5258 0.068 Uiso 1 1 calc R . .
O11 O 0.5290(2) 0.6846(2) 0.41813(17) 0.0515(9) Uani 1 1 d . . .
O12 O 0.4598(2) 0.7814(2) 0.19672(17) 0.0523(9) Uani 1 1 d . . .
N13 N 0.4571(3) 0.7352(3) 0.4278(2) 0.0459(10) Uani 1 1 d . . .
N14 N 0.4684(2) 0.7644(2) 0.2699(2) 0.0428(10) Uani 1 1 d . . .
C69 C 0.4030(3) 0.7863(3) 0.3719(3) 0.0448(12) Uani 1 1 d . . .
C70 C 0.4039(3) 0.8015(3) 0.2933(3) 0.0420(11) Uani 1 1 d . . .
C71 C 0.3237(3) 0.8615(3) 0.2523(3) 0.0442(12) Uani 1 1 d . . .
C72 C 0.2763(3) 0.8833(3) 0.3036(3) 0.0447(12) Uani 1 1 d . . .
C73 C 0.3199(3) 0.8405(3) 0.3756(3) 0.0450(12) Uani 1 1 d . . .
C74 C 0.2800(4) 0.8545(4) 0.4315(3) 0.0618(16) Uani 1 1 d . . .
H74 H 0.3067 0.8274 0.4796 0.074 Uiso 1 1 calc R . .
C75 C 0.1981(4) 0.9106(4) 0.4140(4) 0.0679(17) Uani 1 1 d . . .
H75 H 0.1707 0.9202 0.4515 0.082 Uiso 1 1 calc R . .
C76 C 0.1562(4) 0.9522(4) 0.3436(4) 0.0697(18) Uani 1 1 d . . .
H76 H 0.1020 0.9893 0.3347 0.084 Uiso 1 1 calc R . .
C77 C 0.1946(3) 0.9391(3) 0.2855(3) 0.0503(13) Uani 1 1 d . . .
C78 C 0.1613(3) 0.9762(3) 0.2102(3) 0.0615(16) Uani 1 1 d . . .
H78 H 0.1077 1.0153 0.1947 0.074 Uiso 1 1 calc R . .
C79 C 0.2060(3) 0.9556(3) 0.1611(3) 0.0571(14) Uani 1 1 d . . .
H79 H 0.1818 0.9804 0.1124 0.068 Uiso 1 1 calc R . .
C80 C 0.2892(3) 0.8973(3) 0.1804(3) 0.0501(13) Uani 1 1 d . . .
H80 H 0.3188 0.8840 0.1452 0.060 Uiso 1 1 calc R . .
O13 O 0.4786(2) 0.7853(2) 0.07148(17) 0.0523(9) Uani 1 1 d . . .
O14 O 0.72012(19) 0.63509(18) 0.14906(16) 0.0392(7) Uani 1 1 d . . .
N15 N 0.4878(3) 0.7961(2) 0.0017(2) 0.0450(10) Uani 1 1 d . . .
N16 N 0.6458(2) 0.6892(2) 0.10850(19) 0.0330(8) Uani 1 1 d . . .
C81 C 0.5607(3) 0.7621(3) -0.0120(2) 0.0408(11) Uani 1 1 d . . .
C82 C 0.6398(3) 0.7064(3) 0.0392(2) 0.0353(10) Uani 1 1 d . . .
C83 C 0.7018(3) 0.6797(3) -0.0053(2) 0.0382(11) Uani 1 1 d . . .
C84 C 0.6614(3) 0.7175(3) -0.0777(2) 0.0422(12) Uani 1 1 d . . .
C85 C 0.5779(3) 0.7672(3) -0.0859(3) 0.0461(12) Uani 1 1 d . . .
C86 C 0.5302(4) 0.8089(3) -0.1532(3) 0.0567(14) Uani 1 1 d . . .
H86 H 0.4746 0.8424 -0.1596 0.068 Uiso 1 1 calc R . .
C87 C 0.5700(5) 0.7984(4) -0.2129(3) 0.0710(18) Uani 1 1 d . . .
H87 H 0.5393 0.8261 -0.2595 0.085 Uiso 1 1 calc R . .
C88 C 0.6517(4) 0.7492(4) -0.2050(3) 0.0694(18) Uani 1 1 d . . .
H88 H 0.6749 0.7445 -0.2458 0.083 Uiso 1 1 calc R . .
C89 C 0.7002(4) 0.7063(3) -0.1363(3) 0.0539(14) Uani 1 1 d . . .
C90 C 0.7845(4) 0.6551(4) -0.1193(3) 0.0618(16) Uani 1 1 d . . .
H90 H 0.8137 0.6459 -0.1562 0.074 Uiso 1 1 calc R . .
C91 C 0.8243(4) 0.6186(3) -0.0486(3) 0.0577(14) Uani 1 1 d . . .
H91 H 0.8800 0.5846 -0.0389 0.069 Uiso 1 1 calc R . .
C92 C 0.7840(3) 0.6305(3) 0.0104(3) 0.0493(13) Uani 1 1 d . . .
H92 H 0.8124 0.6059 0.0578 0.059 Uiso 1 1 calc R . .
N17 N 0.8136(3) 0.6741(3) 0.2415(2) 0.0493(11) Uani 1 1 d . . .
C93 C 0.7974(4) 0.7373(4) 0.2602(3) 0.0646(16) Uani 1 1 d . . .
H93 H 0.7557 0.7462 0.2890 0.077 Uiso 1 1 calc R . .
C94 C 0.8422(6) 0.7905(5) 0.2372(5) 0.094(3) Uani 1 1 d . . .
H94 H 0.8302 0.8349 0.2502 0.113 Uiso 1 1 calc R . .
C95 C 0.9034(6) 0.7764(6) 0.1958(6) 0.114(3) Uani 1 1 d . . .
H95 H 0.9338 0.8112 0.1797 0.137 Uiso 1 1 calc R . .
C96 C 0.9194(6) 0.7132(6) 0.1788(5) 0.105(3) Uani 1 1 d . . .
H96 H 0.9617 0.7029 0.1508 0.126 Uiso 1 1 calc R . .
C97 C 0.8755(4) 0.6632(4) 0.2014(3) 0.0669(16) Uani 1 1 d . . .
H97 H 0.8887 0.6188 0.1885 0.080 Uiso 1 1 calc R . .
O15 O 0.6155(3) 0.7859(3) 0.3339(2) 0.0745(12) Uani 1 1 d . . .
H151 H 0.6281 0.7824 0.3766 0.112 Uiso 1 1 d R . .
H152 H 0.5877 0.8367 0.3061 0.112 Uiso 1 1 d R . .
N18 N 0.5184(3) 0.5813(2) 0.3431(2) 0.0470(10) Uani 1 1 d . . .
C98 C 0.5395(4) 0.5152(3) 0.4063(3) 0.0593(15) Uani 1 1 d . . .
H98 H 0.5798 0.5093 0.4411 0.071 Uiso 1 1 calc R . .
C99 C 0.5051(5) 0.4554(4) 0.4229(4) 0.0766(19) Uani 1 1 d . . .
H99 H 0.5220 0.4100 0.4676 0.092 Uiso 1 1 calc R . .
C100 C 0.4457(5) 0.4636(4) 0.3725(5) 0.082(2) Uani 1 1 d . . .
H100 H 0.4211 0.4241 0.3825 0.099 Uiso 1 1 calc R . .
C101 C 0.4227(4) 0.5309(4) 0.3066(4) 0.0772(19) Uani 1 1 d . . .
H101 H 0.3826 0.5378 0.2711 0.093 Uiso 1 1 calc R . .
C102 C 0.4604(4) 0.5874(4) 0.2948(3) 0.0583(15) Uani 1 1 d . . .
H102 H 0.4447 0.6330 0.2503 0.070 Uiso 1 1 calc R . .
N19 N 0.5880(3) 0.8557(3) 0.1207(2) 0.0583(12) Uani 1 1 d U . .
C103 C 0.5297(6) 0.9270(4) 0.1066(6) 0.147(4) Uani 1 1 d U . .
H103 H 0.4754 0.9292 0.1137 0.176 Uiso 1 1 calc R . .
C104 C 0.5461(7) 0.9981(6) 0.0820(7) 0.147(4) Uani 1 1 d U . .
H104 H 0.5023 1.0482 0.0668 0.177 Uiso 1 1 calc R . .
C105 C 0.6224(7) 0.9961(6) 0.0797(6) 0.127(3) Uani 1 1 d U . .
H105 H 0.6351 1.0429 0.0705 0.153 Uiso 1 1 calc R . .
C106 C 0.6789(6) 0.9288(5) 0.0902(5) 0.108(3) Uani 1 1 d U . .
H106 H 0.7334 0.9273 0.0849 0.130 Uiso 1 1 calc R . .
C107 C 0.6627(5) 0.8591(4) 0.1089(4) 0.0734(18) Uani 1 1 d U . .
H107 H 0.7059 0.8115 0.1135 0.088 Uiso 1 1 calc R . .
N20 N 0.3263(5) 0.2332(4) 0.5291(4) 0.099(2) Uani 1 1 d . . .
C108 C 0.3486(7) 0.2789(7) 0.4677(6) 0.130(3) Uani 1 1 d . . .
H108 H 0.3909 0.2982 0.4726 0.156 Uiso 1 1 calc R . .
C109 C 0.3135(9) 0.2996(8) 0.3974(7) 0.158(5) Uani 1 1 d . . .
H109 H 0.3301 0.3327 0.3563 0.190 Uiso 1 1 calc R . .
C110 C 0.2525(8) 0.2685(8) 0.3917(7) 0.141(4) Uani 1 1 d . . .
H110 H 0.2267 0.2808 0.3457 0.169 Uiso 1 1 calc R . .
C111 C 0.2299(6) 0.2198(8) 0.4531(7) 0.125(4) Uani 1 1 d . . .
H111 H 0.1894 0.1979 0.4499 0.150 Uiso 1 1 calc R . .
C112 C 0.2695(6) 0.2039(6) 0.5211(6) 0.108(3) Uani 1 1 d . . .
H112 H 0.2545 0.1704 0.5630 0.130 Uiso 1 1 calc R . .
Cl1 Cl 0.21297(14) 0.65709(18) 0.15287(14) 0.1046(7) Uani 1 1 d . . .
O16 O 0.2439(6) 0.5707(7) 0.2068(4) 0.206(4) Uani 1 1 d . . .
O17 O 0.2682(5) 0.6934(5) 0.1648(4) 0.158(3) Uani 1 1 d . . .
O18 O 0.1367(5) 0.6863(7) 0.1705(6) 0.218(5) Uani 1 1 d . . .
O19 O 0.2102(5) 0.6525(4) 0.0867(3) 0.136(2) Uani 1 1 d . . .
Cl2 Cl 0.6907(3) 0.99025(19) 0.28016(19) 0.1558(12) Uani 1 1 d U . .
O20 O 0.7730(9) 0.9491(9) 0.3014(9) 0.300(7) Uani 1 1 d U . .
O21 O 0.6741(10) 1.0247(10) 0.3299(9) 0.320(7) Uani 1 1 d U . .
O22 O 0.6772(6) 1.0519(6) 0.2133(6) 0.215(4) Uani 1 1 d U . .
O23 O 0.6478(9) 0.9401(8) 0.2827(7) 0.278(6) Uani 1 1 d U . .
O24 O 0.7065(4) 0.1668(5) -0.0373(4) 0.164(3) Uani 1 1 d . . .
H241 H 0.7139 0.2066 -0.0733 0.246 Uiso 1 1 d R . .
H242 H 0.6608 0.1634 -0.0504 0.246 Uiso 1 1 d R . .
C113 C 0.516(2) 0.9621(19) 0.462(2) 0.170(12) Uani 0.50 1 d PU A 1
H11A H 0.5648 0.9133 0.4744 0.254 Uiso 0.50 1 calc PR A 1
H11B H 0.4883 0.9759 0.4143 0.254 Uiso 0.50 1 calc PR A 1
H11C H 0.4793 0.9529 0.4974 0.254 Uiso 0.50 1 calc PR A 1
O25 O 0.5415(16) 1.028(3) 0.4592(17) 0.41(3) Uani 0.50 1 d P A 1
H25 H 0.5750 1.0283 0.4268 0.612 Uiso 0.50 1 d PR A 1
O26 O -0.0445(19) 1.1146(19) -0.0458(19) 0.388(18) Uani 0.50 1 d PDU . .
H261 H -0.0688 1.1652 -0.0777 0.582 Uiso 0.50 1 d PR . .
H262 H -0.0793 1.1032 -0.0172 0.582 Uiso 0.50 1 d PR . .
O27 O 0.0983(19) 0.9827(19) -0.0168(18) 0.379(17) Uani 0.50 1 d PDU . .
H271 H 0.1461 0.9446 -0.0030 0.569 Uiso 0.50 1 d PR . .
H272 H 0.0835 1.0212 -0.0032 0.569 Uiso 0.50 1 d 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 O1 1.889(3) . ?
Mn1 O7 1.919(3) . ?
Mn1 O2 1.960(3) . ?
Mn1 N5 2.000(4) . ?
Mn1 N7 2.318(4) . ?
Mn1 O9 2.347(3) . ?
Mn2 O3 1.862(3) . ?
Mn2 O1 1.879(3) . ?
Mn2 O4 1.901(3) . ?
Mn2 N1 1.983(4) . ?
Mn2 N8 2.234(4) . ?
Mn3 O5 1.891(3) . ?
Mn3 O6 1.926(3) . ?
Mn3 O1 1.930(3) . ?
Mn3 N3 1.993(4) . ?
Mn3 N10 2.342(5) . ?
Mn3 N9 2.368(4) . ?
Mn4 O8 1.892(3) . ?
Mn4 O9 1.922(3) . ?
Mn4 O14 1.947(3) . ?
Mn4 N12 2.008(4) . ?
Mn4 N17 2.277(4) . ?
Mn4 O7 2.334(3) . ?
Mn5 O11 1.890(3) . ?
Mn5 O10 1.917(3) . ?
Mn5 O8 1.918(3) . ?
Mn5 N14 1.991(4) . ?
Mn5 O15 2.303(4) . ?
Mn5 N18 2.337(4) . ?
Mn6 O13 1.865(3) . ?
Mn6 O8 1.875(3) . ?
Mn6 O12 1.904(3) . ?
Mn6 N16 1.987(4) . ?
Mn6 N19 2.207(5) . ?
O2 N1 1.355(4) . ?
O3 N2 1.353(5) . ?
N1 C1 1.301(5) . ?
N2 C2 1.284(6) . ?
C1 C5 1.461(6) . ?
C1 C2 1.487(6) . ?
C2 C3 1.470(7) . ?
C3 C12 1.367(7) . ?
C3 C4 1.396(7) . ?
C4 C9 1.396(7) . ?
C4 C5 1.411(7) . ?
C5 C6 1.374(7) . ?
C6 C7 1.406(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.408(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.409(8) . ?
C10 C11 1.365(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.406(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
O4 N3 1.364(5) . ?
O5 N4 1.356(5) . ?
N3 C13 1.288(6) . ?
N4 C14 1.271(7) . ?
C13 C17 1.461(7) . ?
C13 C14 1.493(7) . ?
C14 C15 1.490(7) . ?
C15 C24 1.384(7) . ?
C15 C16 1.404(8) . ?
C16 C21 1.400(7) . ?
C16 C17 1.404(7) . ?
C17 C18 1.371(7) . ?
C18 C19 1.416(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.339(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.410(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.399(9) . ?
C22 C23 1.376(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.407(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
O6 N5 1.353(5) . ?
O7 N6 1.386(5) . ?
N5 C25 1.295(6) . ?
N6 C26 1.280(6) . ?
C25 C29 1.461(6) . ?
C25 C26 1.494(6) . ?
C26 C27 1.474(6) . ?
C27 C36 1.365(7) . ?
C27 C28 1.390(7) . ?
C28 C33 1.396(7) . ?
C28 C29 1.412(7) . ?
C29 C30 1.361(7) . ?
C30 C31 1.413(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.409(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.393(8) . ?
C34 C35 1.367(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.411(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N7 C41 1.321(7) . ?
N7 C37 1.329(7) . ?
C37 C38 1.351(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.330(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.374(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.396(10) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
N8 C42 1.342(7) . ?
N8 C46 1.344(6) . ?
C42 C43 1.366(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.355(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.370(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
N9 C51 1.325(7) . ?
N9 C47 1.329(7) . ?
C47 C48 1.376(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.358(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.360(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.364(9) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
N10 C52 1.307(8) . ?
N10 C56 1.311(7) . ?
C52 C53 1.351(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.342(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.357(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.352(10) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
O9 N11 1.388(5) . ?
O10 N12 1.352(5) . ?
N11 C57 1.285(6) . ?
N12 C58 1.282(6) . ?
C57 C61 1.475(6) . ?
C57 C58 1.490(6) . ?
C58 C59 1.459(6) . ?
C59 C68 1.368(7) . ?
C59 C60 1.402(7) . ?
C60 C65 1.405(7) . ?
C60 C61 1.408(7) . ?
C61 C62 1.360(7) . ?
C62 C63 1.415(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.346(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.406(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.407(9) . ?
C66 C67 1.363(9) . ?
C66 H66 0.9300 . ?
C67 C68 1.418(7) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
O11 N13 1.355(5) . ?
O12 N14 1.369(5) . ?
N13 C69 1.276(6) . ?
N14 C70 1.292(6) . ?
C69 C73 1.477(7) . ?
C69 C70 1.486(7) . ?
C70 C71 1.454(7) . ?
C71 C80 1.367(7) . ?
C71 C72 1.407(6) . ?
C72 C77 1.394(7) . ?
C72 C73 1.413(7) . ?
C73 C74 1.375(7) . ?
C74 C75 1.399(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.376(9) . ?
C75 H75 0.9300 . ?
C76 C77 1.399(8) . ?
C76 H76 0.9300 . ?
C77 C78 1.418(8) . ?
C78 C79 1.340(8) . ?
C78 H78 0.9300 . ?
C79 C80 1.428(7) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
O13 N15 1.347(5) . ?
O14 N16 1.356(4) . ?
N15 C81 1.284(6) . ?
N16 C82 1.291(5) . ?
C81 C85 1.479(7) . ?
C81 C82 1.495(6) . ?
C82 C83 1.471(6) . ?
C83 C92 1.365(7) . ?
C83 C84 1.402(6) . ?
C84 C89 1.396(7) . ?
C84 C85 1.399(7) . ?
C85 C86 1.367(7) . ?
C86 C87 1.421(8) . ?
C86 H86 0.9300 . ?
C87 C88 1.371(9) . ?
C87 H87 0.9300 . ?
C88 C89 1.394(8) . ?
C88 H88 0.9300 . ?
C89 C90 1.404(8) . ?
C90 C91 1.372(8) . ?
C90 H90 0.9300 . ?
C91 C92 1.420(7) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
N17 C93 1.332(7) . ?
N17 C97 1.335(7) . ?
C93 C94 1.398(10) . ?
C93 H93 0.9300 . ?
C94 C95 1.355(12) . ?
C94 H94 0.9300 . ?
C95 C96 1.311(12) . ?
C95 H95 0.9300 . ?
C96 C97 1.338(9) . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?
O15 H151 0.8543 . ?
O15 H152 0.8649 . ?
N18 C102 1.333(7) . ?
N18 C98 1.333(6) . ?
C98 C99 1.370(9) . ?
C98 H98 0.9300 . ?
C99 C100 1.363(10) . ?
C99 H99 0.9300 . ?
C100 C101 1.374(9) . ?
C100 H100 0.9300 . ?
C101 C102 1.367(8) . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
N19 C103 1.312(8) . ?
N19 C107 1.318(8) . ?
C103 C104 1.363(12) . ?
C103 H103 0.9300 . ?
C104 C105 1.296(13) . ?
C104 H104 0.9300 . ?
C105 C106 1.259(12) . ?
C105 H105 0.9300 . ?
C106 C107 1.344(9) . ?
C106 H106 0.9300 . ?
C107 H107 0.9300 . ?
N20 C112 1.302(10) . ?
N20 C108 1.338(11) . ?
C108 C109 1.386(13) . ?
C108 H108 0.9300 . ?
C109 C110 1.379(15) . ?
C109 H109 0.9300 . ?
C110 C111 1.364(14) . ?
C110 H110 0.9300 . ?
C111 C112 1.399(12) . ?
C111 H111 0.9300 . ?
C112 H112 0.9300 . ?
Cl1 O18 1.345(7) . ?
Cl1 O19 1.361(5) . ?
Cl1 O17 1.405(6) . ?
Cl1 O16 1.479(10) . ?
Cl2 O20 1.342(13) . ?
Cl2 O22 1.349(9) . ?
Cl2 O23 1.363(11) . ?
Cl2 O21 1.368(14) . ?
O24 H241 0.8613 . ?
O24 H242 0.8563 . ?
C113 O25 1.43(5) . ?
C113 H11A 0.9600 . ?
C113 H11B 0.9700 . ?
C113 H11C 0.9600 . ?
O25 H25 0.8621 . ?
O26 H261 0.8733 . ?
O26 H262 0.8400 . ?
O27 H271 0.8529 . ?
O27 H272 0.8368 . ?

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
O1 Mn1 O7 173.35(14) . . ?
O1 Mn1 O2 91.86(12) . . ?
O7 Mn1 O2 90.36(12) . . ?
O1 Mn1 N5 88.03(14) . . ?
O7 Mn1 N5 90.19(14) . . ?
O2 Mn1 N5 176.02(15) . . ?
O1 Mn1 N7 100.02(14) . . ?
O7 Mn1 N7 86.35(14) . . ?
O2 Mn1 N7 86.82(14) . . ?
N5 Mn1 N7 89.28(15) . . ?
O1 Mn1 O9 99.54(12) . . ?
O7 Mn1 O9 74.35(12) . . ?
O2 Mn1 O9 86.33(12) . . ?
N5 Mn1 O9 97.61(13) . . ?
N7 Mn1 O9 159.46(13) . . ?
O3 Mn2 O1 165.51(16) . . ?
O3 Mn2 O4 82.13(14) . . ?
O1 Mn2 O4 93.23(13) . . ?
O3 Mn2 N1 92.10(15) . . ?
O1 Mn2 N1 90.25(14) . . ?
O4 Mn2 N1 169.57(17) . . ?
O3 Mn2 N8 93.89(16) . . ?
O1 Mn2 N8 100.30(14) . . ?
O4 Mn2 N8 96.80(16) . . ?
N1 Mn2 N8 92.23(15) . . ?
O5 Mn3 O6 88.22(14) . . ?
O5 Mn3 O1 179.53(16) . . ?
O6 Mn3 O1 91.33(12) . . ?
O5 Mn3 N3 91.29(15) . . ?
O6 Mn3 N3 177.61(16) . . ?
O1 Mn3 N3 89.15(14) . . ?
O5 Mn3 N10 83.39(16) . . ?
O6 Mn3 N10 92.12(15) . . ?
O1 Mn3 N10 96.76(15) . . ?
N3 Mn3 N10 90.14(17) . . ?
O5 Mn3 N9 85.74(15) . . ?
O6 Mn3 N9 92.70(15) . . ?
O1 Mn3 N9 94.15(14) . . ?
N3 Mn3 N9 84.93(16) . . ?
N10 Mn3 N9 167.96(15) . . ?
O8 Mn4 O9 171.53(14) . . ?
O8 Mn4 O14 91.86(12) . . ?
O9 Mn4 O14 90.36(12) . . ?
O8 Mn4 N12 88.27(14) . . ?
O9 Mn4 N12 89.91(14) . . ?
O14 Mn4 N12 177.18(15) . . ?
O8 Mn4 N17 100.75(15) . . ?
O9 Mn4 N17 87.55(15) . . ?
O14 Mn4 N17 86.05(15) . . ?
N12 Mn4 N17 91.16(16) . . ?
O8 Mn4 O7 97.37(12) . . ?
O9 Mn4 O7 74.60(12) . . ?
O14 Mn4 O7 86.66(12) . . ?
N12 Mn4 O7 96.12(13) . . ?
N17 Mn4 O7 160.65(14) . . ?
O11 Mn5 O10 87.68(14) . . ?
O11 Mn5 O8 178.03(16) . . ?
O10 Mn5 O8 91.82(13) . . ?
O11 Mn5 N14 91.08(15) . . ?
O10 Mn5 N14 177.80(17) . . ?
O8 Mn5 N14 89.47(14) . . ?
O11 Mn5 O15 84.44(16) . . ?
O10 Mn5 O15 91.88(16) . . ?
O8 Mn5 O15 93.67(14) . . ?
N14 Mn5 O15 89.81(17) . . ?
O11 Mn5 N18 87.15(15) . . ?
O10 Mn5 N18 90.71(15) . . ?
O8 Mn5 N18 94.76(14) . . ?
N14 Mn5 N18 87.41(16) . . ?
O15 Mn5 N18 171.10(14) . . ?
O13 Mn6 O8 165.76(16) . . ?
O13 Mn6 O12 83.06(14) . . ?
O8 Mn6 O12 92.91(13) . . ?
O13 Mn6 N16 91.40(14) . . ?
O8 Mn6 N16 89.95(13) . . ?
O12 Mn6 N16 168.23(16) . . ?
O13 Mn6 N19 93.75(18) . . ?
O8 Mn6 N19 100.28(16) . . ?
O12 Mn6 N19 96.28(17) . . ?
N16 Mn6 N19 94.43(16) . . ?
Mn2 O1 Mn1 119.47(15) . . ?
Mn2 O1 Mn3 118.45(15) . . ?
Mn1 O1 Mn3 119.77(15) . . ?
N1 O2 Mn1 116.9(2) . . ?
N2 O3 Mn2 130.2(3) . . ?
C1 N1 O2 116.9(4) . . ?
C1 N1 Mn2 122.5(3) . . ?
O2 N1 Mn2 120.2(3) . . ?
C2 N2 O3 118.1(4) . . ?
N1 C1 C5 130.9(4) . . ?
N1 C1 C2 122.1(4) . . ?
C5 C1 C2 107.0(4) . . ?
N2 C2 C3 122.3(4) . . ?
N2 C2 C1 130.6(4) . . ?
C3 C2 C1 107.0(4) . . ?
C12 C3 C4 119.8(5) . . ?
C12 C3 C2 133.8(5) . . ?
C4 C3 C2 106.4(4) . . ?
C9 C4 C3 123.5(5) . . ?
C9 C4 C5 123.3(5) . . ?
C3 C4 C5 113.2(4) . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 C1 134.0(4) . . ?
C4 C5 C1 106.5(4) . . ?
C5 C6 C7 117.7(5) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 H6 121.2 . . ?
C8 C7 C6 122.7(5) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C9 120.7(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 116.0(5) . . ?
C4 C9 C10 115.9(5) . . ?
C8 C9 C10 128.1(5) . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 123.3(5) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C3 C12 C11 117.3(5) . . ?
C3 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
N3 O4 Mn2 118.8(3) . . ?
N4 O5 Mn3 130.2(3) . . ?
C13 N3 O4 115.4(4) . . ?
C13 N3 Mn3 125.2(3) . . ?
O4 N3 Mn3 119.2(3) . . ?
C14 N4 O5 119.7(4) . . ?
N3 C13 C17 130.1(5) . . ?
N3 C13 C14 121.6(5) . . ?
C17 C13 C14 108.3(4) . . ?
N4 C14 C15 124.3(5) . . ?
N4 C14 C13 130.1(5) . . ?
C15 C14 C13 105.3(5) . . ?
C24 C15 C16 119.6(5) . . ?
C24 C15 C14 133.6(6) . . ?
C16 C15 C14 106.7(4) . . ?
C21 C16 C17 122.8(6) . . ?
C21 C16 C15 123.8(5) . . ?
C17 C16 C15 113.4(5) . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 C13 134.2(5) . . ?
C16 C17 C13 106.2(5) . . ?
C17 C18 C19 117.4(6) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C20 C19 C18 123.1(6) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C19 C20 C21 121.0(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C16 115.3(6) . . ?
C22 C21 C20 128.7(6) . . ?
C16 C21 C20 116.0(5) . . ?
C23 C22 C21 121.6(6) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 122.6(6) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C15 C24 C23 117.1(7) . . ?
C15 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
N5 O6 Mn3 117.8(2) . . ?
N6 O7 Mn1 126.7(3) . . ?
N6 O7 Mn4 110.0(2) . . ?
Mn1 O7 Mn4 105.74(13) . . ?
C25 N5 O6 116.0(4) . . ?
C25 N5 Mn1 122.4(3) . . ?
O6 N5 Mn1 121.3(3) . . ?
C26 N6 O7 117.1(4) . . ?
N5 C25 C29 130.4(4) . . ?
N5 C25 C26 122.1(4) . . ?
C29 C25 C26 107.5(4) . . ?
N6 C26 C27 122.3(4) . . ?
N6 C26 C25 131.1(4) . . ?
C27 C26 C25 106.1(4) . . ?
C36 C27 C28 119.7(5) . . ?
C36 C27 C26 133.5(5) . . ?
C28 C27 C26 106.8(4) . . ?
C27 C28 C33 123.3(5) . . ?
C27 C28 C29 113.6(4) . . ?
C33 C28 C29 123.1(5) . . ?
C30 C29 C28 119.6(5) . . ?
C30 C29 C25 134.5(5) . . ?
C28 C29 C25 105.9(4) . . ?
C29 C30 C31 118.3(5) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C32 C31 C30 121.9(6) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 121.0(5) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C28 116.1(6) . . ?
C34 C33 C32 127.9(5) . . ?
C28 C33 C32 116.0(5) . . ?
C35 C34 C33 121.1(5) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 122.0(6) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C27 C36 C35 117.8(6) . . ?
C27 C36 H36 121.1 . . ?
C35 C36 H36 121.1 . . ?
C41 N7 C37 116.6(5) . . ?
C41 N7 Mn1 124.3(4) . . ?
C37 N7 Mn1 118.4(4) . . ?
N7 C37 C38 123.4(7) . . ?
N7 C37 H37 118.3 . . ?
C38 C37 H37 118.3 . . ?
C39 C38 C37 121.1(8) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 117.5(8) . . ?
C38 C39 H39 121.2 . . ?
C40 C39 H39 121.2 . . ?
C39 C40 C41 118.9(7) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
N7 C41 C40 122.4(7) . . ?
N7 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
C42 N8 C46 116.9(5) . . ?
C42 N8 Mn2 123.5(3) . . ?
C46 N8 Mn2 119.4(4) . . ?
N8 C42 C43 123.3(5) . . ?
N8 C42 H42 118.3 . . ?
C43 C42 H42 118.3 . . ?
C42 C43 C44 118.6(7) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
C45 C44 C43 119.1(6) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 119.6(6) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
N8 C46 C45 122.5(6) . . ?
N8 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C51 N9 C47 116.4(5) . . ?
C51 N9 Mn3 115.1(4) . . ?
C47 N9 Mn3 128.0(4) . . ?
N9 C47 C48 123.2(6) . . ?
N9 C47 H47 118.4 . . ?
C48 C47 H47 118.4 . . ?
C49 C48 C47 118.5(7) . . ?
C49 C48 H48 120.7 . . ?
C47 C48 H48 120.7 . . ?
C48 C49 C50 119.5(7) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C49 C50 C51 118.1(7) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
N9 C51 C50 124.3(7) . . ?
N9 C51 H51 117.9 . . ?
C50 C51 H51 117.9 . . ?
C52 N10 C56 115.7(6) . . ?
C52 N10 Mn3 124.4(4) . . ?
C56 N10 Mn3 119.9(4) . . ?
N10 C52 C53 123.7(7) . . ?
N10 C52 H52 118.1 . . ?
C53 C52 H52 118.1 . . ?
C54 C53 C52 118.7(9) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C53 C54 C55 119.7(9) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 116.6(8) . . ?
C56 C55 H55 121.7 . . ?
C54 C55 H55 121.7 . . ?
N10 C56 C55 125.4(7) . . ?
N10 C56 H56 117.3 . . ?
C55 C56 H56 117.3 . . ?
Mn6 O8 Mn4 119.85(15) . . ?
Mn6 O8 Mn5 118.94(15) . . ?
Mn4 O8 Mn5 119.74(15) . . ?
N11 O9 Mn4 127.9(3) . . ?
N11 O9 Mn1 110.1(2) . . ?
Mn4 O9 Mn1 105.14(13) . . ?
N12 O10 Mn5 118.2(2) . . ?
C57 N11 O9 116.9(4) . . ?
C58 N12 O10 115.4(4) . . ?
C58 N12 Mn4 123.6(3) . . ?
O10 N12 Mn4 120.9(3) . . ?
N11 C57 C61 122.3(4) . . ?
N11 C57 C58 130.9(4) . . ?
C61 C57 C58 106.4(4) . . ?
N12 C58 C59 129.7(5) . . ?
N12 C58 C57 122.7(4) . . ?
C59 C58 C57 107.6(4) . . ?
C68 C59 C60 119.2(5) . . ?
C68 C59 C58 134.5(5) . . ?
C60 C59 C58 106.3(4) . . ?
C59 C60 C65 123.4(5) . . ?
C59 C60 C61 113.4(4) . . ?
C65 C60 C61 123.2(5) . . ?
C62 C61 C60 119.4(5) . . ?
C62 C61 C57 134.4(5) . . ?
C60 C61 C57 106.1(4) . . ?
C61 C62 C63 117.8(6) . . ?
C61 C62 H62 121.1 . . ?
C63 C62 H62 121.1 . . ?
C64 C63 C62 122.9(6) . . ?
C64 C63 H63 118.5 . . ?
C62 C63 H63 118.5 . . ?
C63 C64 C65 121.2(6) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 H64 119.4 . . ?
C60 C65 C64 115.5(6) . . ?
C60 C65 C66 115.9(5) . . ?
C64 C65 C66 128.6(5) . . ?
C67 C66 C65 121.0(5) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C66 C67 C68 122.2(6) . . ?
C66 C67 H67 118.9 . . ?
C68 C67 H67 118.9 . . ?
C59 C68 C67 118.3(6) . . ?
C59 C68 H68 120.9 . . ?
C67 C68 H68 120.9 . . ?
N13 O11 Mn5 131.7(3) . . ?
N14 O12 Mn6 118.8(3) . . ?
C69 N13 O11 118.8(4) . . ?
C70 N14 O12 116.1(4) . . ?
C70 N14 Mn5 125.1(3) . . ?
O12 N14 Mn5 118.7(3) . . ?
N13 C69 C73 124.0(5) . . ?
N13 C69 C70 130.6(4) . . ?
C73 C69 C70 105.3(4) . . ?
N14 C70 C71 129.2(4) . . ?
N14 C70 C69 122.0(4) . . ?
C71 C70 C69 108.8(4) . . ?
C80 C71 C72 119.1(5) . . ?
C80 C71 C70 134.7(5) . . ?
C72 C71 C70 106.2(4) . . ?
C77 C72 C71 123.5(5) . . ?
C77 C72 C73 124.0(5) . . ?
C71 C72 C73 112.5(4) . . ?
C74 C73 C72 118.5(5) . . ?
C74 C73 C69 134.2(5) . . ?
C72 C73 C69 107.2(4) . . ?
C73 C74 C75 118.0(5) . . ?
C73 C74 H74 121.0 . . ?
C75 C74 H74 121.0 . . ?
C76 C75 C74 123.0(5) . . ?
C76 C75 H75 118.5 . . ?
C74 C75 H75 118.5 . . ?
C75 C76 C77 120.6(5) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 H76 119.7 . . ?
C72 C77 C76 115.9(5) . . ?
C72 C77 C78 115.9(5) . . ?
C76 C77 C78 128.2(5) . . ?
C79 C78 C77 120.8(5) . . ?
C79 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C78 C79 C80 122.9(5) . . ?
C78 C79 H79 118.5 . . ?
C80 C79 H79 118.5 . . ?
C71 C80 C79 117.7(5) . . ?
C71 C80 H80 121.2 . . ?
C79 C80 H80 121.2 . . ?
N15 O13 Mn6 131.9(3) . . ?
N16 O14 Mn4 117.3(2) . . ?
C81 N15 O13 118.1(4) . . ?
C82 N16 O14 116.3(4) . . ?
C82 N16 Mn6 123.4(3) . . ?
O14 N16 Mn6 120.1(3) . . ?
N15 C81 C85 123.0(4) . . ?
N15 C81 C82 129.9(4) . . ?
C85 C81 C82 106.8(4) . . ?
N16 C82 C83 130.9(4) . . ?
N16 C82 C81 122.4(4) . . ?
C83 C82 C81 106.7(4) . . ?
C92 C83 C84 119.9(4) . . ?
C92 C83 C82 133.5(4) . . ?
C84 C83 C82 106.6(4) . . ?
C89 C84 C85 122.8(5) . . ?
C89 C84 C83 123.5(5) . . ?
C85 C84 C83 113.7(4) . . ?
C86 C85 C84 120.8(5) . . ?
C86 C85 C81 133.0(5) . . ?
C84 C85 C81 106.2(4) . . ?
C85 C86 C87 116.4(6) . . ?
C85 C86 H86 121.8 . . ?
C87 C86 H86 121.8 . . ?
C88 C87 C86 123.0(5) . . ?
C88 C87 H87 118.5 . . ?
C86 C87 H87 118.5 . . ?
C87 C88 C89 120.6(5) . . ?
C87 C88 H88 119.7 . . ?
C89 C88 H88 119.7 . . ?
C88 C89 C84 116.4(5) . . ?
C88 C89 C90 127.6(5) . . ?
C84 C89 C90 116.0(5) . . ?
C91 C90 C89 120.5(5) . . ?
C91 C90 H90 119.7 . . ?
C89 C90 H90 119.7 . . ?
C90 C91 C92 122.8(5) . . ?
C90 C91 H91 118.6 . . ?
C92 C91 H91 118.6 . . ?
C83 C92 C91 117.2(5) . . ?
C83 C92 H92 121.4 . . ?
C91 C92 H92 121.4 . . ?
C93 N17 C97 116.9(5) . . ?
C93 N17 Mn4 123.7(4) . . ?
C97 N17 Mn4 118.4(4) . . ?
N17 C93 C94 121.1(7) . . ?
N17 C93 H93 119.5 . . ?
C94 C93 H93 119.5 . . ?
C95 C94 C93 118.8(8) . . ?
C95 C94 H94 120.6 . . ?
C93 C94 H94 120.6 . . ?
C96 C95 C94 119.3(8) . . ?
C96 C95 H95 120.3 . . ?
C94 C95 H95 120.3 . . ?
C95 C96 C97 120.7(9) . . ?
C95 C96 H96 119.7 . . ?
C97 C96 H96 119.7 . . ?
N17 C97 C96 123.2(7) . . ?
N17 C97 H97 118.4 . . ?
C96 C97 H97 118.4 . . ?
Mn5 O15 H151 114.7 . . ?
Mn5 O15 H152 121.4 . . ?
H151 O15 H152 108.5 . . ?
C102 N18 C98 116.4(5) . . ?
C102 N18 Mn5 126.0(4) . . ?
C98 N18 Mn5 117.2(4) . . ?
N18 C98 C99 123.6(6) . . ?
N18 C98 H98 118.2 . . ?
C99 C98 H98 118.2 . . ?
C100 C99 C98 118.6(6) . . ?
C100 C99 H99 120.7 . . ?
C98 C99 H99 120.7 . . ?
C99 C100 C101 119.3(7) . . ?
C99 C100 H100 120.4 . . ?
C101 C100 H100 120.4 . . ?
C102 C101 C100 118.0(7) . . ?
C102 C101 H101 121.0 . . ?
C100 C101 H101 121.0 . . ?
N18 C102 C101 124.1(6) . . ?
N18 C102 H102 118.0 . . ?
C101 C102 H102 118.0 . . ?
C103 N19 C107 114.2(6) . . ?
C103 N19 Mn6 120.6(5) . . ?
C107 N19 Mn6 125.1(4) . . ?
N19 C103 C104 122.3(9) . . ?
N19 C103 H103 118.9 . . ?
C104 C103 H103 118.9 . . ?
C105 C104 C103 120.2(10) . . ?
C105 C104 H104 119.9 . . ?
C103 C104 H104 119.9 . . ?
C106 C105 C104 118.0(11) . . ?
C106 C105 H105 121.0 . . ?
C104 C105 H105 121.0 . . ?
C105 C106 C107 121.9(10) . . ?
C105 C106 H106 119.0 . . ?
C107 C106 H106 119.0 . . ?
N19 C107 C106 122.5(7) . . ?
N19 C107 H107 118.8 . . ?
C106 C107 H107 118.8 . . ?
C112 N20 C108 116.7(8) . . ?
N20 C108 C109 124.8(10) . . ?
N20 C108 H108 117.6 . . ?
C109 C108 H108 117.6 . . ?
C110 C109 C108 116.4(12) . . ?
C110 C109 H109 121.8 . . ?
C108 C109 H109 121.8 . . ?
C111 C110 C109 120.4(11) . . ?
C111 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C110 C111 C112 117.9(10) . . ?
C110 C111 H111 121.1 . . ?
C112 C111 H111 121.1 . . ?
N20 C112 C111 123.9(10) . . ?
N20 C112 H112 118.1 . . ?
C111 C112 H112 118.1 . . ?
O18 Cl1 O19 112.9(5) . . ?
O18 Cl1 O17 113.3(5) . . ?
O19 Cl1 O17 115.4(5) . . ?
O18 Cl1 O16 102.1(6) . . ?
O19 Cl1 O16 104.5(5) . . ?
O17 Cl1 O16 107.0(5) . . ?
O20 Cl2 O22 110.0(9) . . ?
O20 Cl2 O23 112.4(9) . . ?
O22 Cl2 O23 112.2(7) . . ?
O20 Cl2 O21 99.3(9) . . ?
O22 Cl2 O21 107.3(9) . . ?
O23 Cl2 O21 114.7(10) . . ?
H241 O24 H242 106.5 . . ?
C113 O25 H25 99.2 . . ?
H261 O26 H262 106.9 . . ?
H271 O27 H272 124.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mn2 O1 Mn1 -93.7(6) . . . . ?
O4 Mn2 O1 Mn1 -164.4(2) . . . . ?
N1 Mn2 O1 Mn1 5.8(2) . . . . ?
N8 Mn2 O1 Mn1 98.07(19) . . . . ?
O3 Mn2 O1 Mn3 69.0(6) . . . . ?
O4 Mn2 O1 Mn3 -1.7(2) . . . . ?
N1 Mn2 O1 Mn3 168.46(19) . . . . ?
N8 Mn2 O1 Mn3 -99.23(19) . . . . ?
O2 Mn1 O1 Mn2 -9.5(2) . . . . ?
N5 Mn1 O1 Mn2 174.4(2) . . . . ?
N7 Mn1 O1 Mn2 -96.6(2) . . . . ?
O9 Mn1 O1 Mn2 77.06(18) . . . . ?
O2 Mn1 O1 Mn3 -172.00(18) . . . . ?
N5 Mn1 O1 Mn3 12.0(2) . . . . ?
N7 Mn1 O1 Mn3 100.90(19) . . . . ?
O9 Mn1 O1 Mn3 -85.41(18) . . . . ?
O6 Mn3 O1 Mn2 -171.61(19) . . . . ?
N3 Mn3 O1 Mn2 6.0(2) . . . . ?
N10 Mn3 O1 Mn2 96.1(2) . . . . ?
N9 Mn3 O1 Mn2 -78.81(19) . . . . ?
O6 Mn3 O1 Mn1 -9.0(2) . . . . ?
N3 Mn3 O1 Mn1 168.7(2) . . . . ?
N10 Mn3 O1 Mn1 -101.3(2) . . . . ?
N9 Mn3 O1 Mn1 83.8(2) . . . . ?
O1 Mn1 O2 N1 11.3(3) . . . . ?
O7 Mn1 O2 N1 -162.4(3) . . . . ?
N7 Mn1 O2 N1 111.2(3) . . . . ?
O9 Mn1 O2 N1 -88.1(3) . . . . ?
O1 Mn2 O3 N2 122.4(6) . . . . ?
O4 Mn2 O3 N2 -165.5(4) . . . . ?
N1 Mn2 O3 N2 23.2(4) . . . . ?
N8 Mn2 O3 N2 -69.2(4) . . . . ?
Mn1 O2 N1 C1 176.6(3) . . . . ?
Mn1 O2 N1 Mn2 -9.9(4) . . . . ?
O3 Mn2 N1 C1 -18.4(4) . . . . ?
O1 Mn2 N1 C1 175.9(4) . . . . ?
O4 Mn2 N1 C1 -74.5(9) . . . . ?
N8 Mn2 N1 C1 75.6(4) . . . . ?
O3 Mn2 N1 O2 168.5(3) . . . . ?
O1 Mn2 N1 O2 2.8(3) . . . . ?
O4 Mn2 N1 O2 112.4(8) . . . . ?
N8 Mn2 N1 O2 -97.5(3) . . . . ?
Mn2 O3 N2 C2 -16.3(6) . . . . ?
O2 N1 C1 C5 2.6(7) . . . . ?
Mn2 N1 C1 C5 -170.8(4) . . . . ?
O2 N1 C1 C2 -177.3(4) . . . . ?
Mn2 N1 C1 C2 9.4(6) . . . . ?
O3 N2 C2 C3 -179.1(4) . . . . ?
O3 N2 C2 C1 -2.3(8) . . . . ?
N1 C1 C2 N2 4.9(8) . . . . ?
C5 C1 C2 N2 -175.0(5) . . . . ?
N1 C1 C2 C3 -178.0(4) . . . . ?
C5 C1 C2 C3 2.2(5) . . . . ?
N2 C2 C3 C12 -3.7(9) . . . . ?
C1 C2 C3 C12 178.8(5) . . . . ?
N2 C2 C3 C4 175.5(5) . . . . ?
C1 C2 C3 C4 -2.0(5) . . . . ?
C12 C3 C4 C9 0.1(8) . . . . ?
C2 C3 C4 C9 -179.3(4) . . . . ?
C12 C3 C4 C5 -179.6(5) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C9 C4 C5 C6 -0.4(7) . . . . ?
C3 C4 C5 C6 179.2(4) . . . . ?
C9 C4 C5 C1 -179.4(4) . . . . ?
C3 C4 C5 C1 0.3(5) . . . . ?
N1 C1 C5 C6 -0.1(9) . . . . ?
C2 C1 C5 C6 179.7(5) . . . . ?
N1 C1 C5 C4 178.6(5) . . . . ?
C2 C1 C5 C4 -1.5(5) . . . . ?
C4 C5 C6 C7 0.9(7) . . . . ?
C1 C5 C6 C7 179.6(5) . . . . ?
C5 C6 C7 C8 -0.4(8) . . . . ?
C6 C7 C8 C9 -0.6(9) . . . . ?
C3 C4 C9 C8 179.8(5) . . . . ?
C5 C4 C9 C8 -0.6(7) . . . . ?
C3 C4 C9 C10 -0.5(7) . . . . ?
C5 C4 C9 C10 179.1(5) . . . . ?
C7 C8 C9 C4 1.1(8) . . . . ?
C7 C8 C9 C10 -178.5(6) . . . . ?
C4 C9 C10 C11 -0.5(8) . . . . ?
C8 C9 C10 C11 179.2(6) . . . . ?
C9 C10 C11 C12 2.0(9) . . . . ?
C4 C3 C12 C11 1.4(7) . . . . ?
C2 C3 C12 C11 -179.6(5) . . . . ?
C10 C11 C12 C3 -2.5(9) . . . . ?
O3 Mn2 O4 N3 -172.5(3) . . . . ?
O1 Mn2 O4 N3 -6.3(3) . . . . ?
N1 Mn2 O4 N3 -115.7(8) . . . . ?
N8 Mn2 O4 N3 94.5(3) . . . . ?
O6 Mn3 O5 N4 -167.4(4) . . . . ?
N3 Mn3 O5 N4 14.9(4) . . . . ?
N10 Mn3 O5 N4 -75.1(4) . . . . ?
N9 Mn3 O5 N4 99.8(4) . . . . ?
Mn2 O4 N3 C13 -173.2(3) . . . . ?
Mn2 O4 N3 Mn3 12.2(4) . . . . ?
O5 Mn3 N3 C13 -4.9(4) . . . . ?
O1 Mn3 N3 C13 175.3(4) . . . . ?
N10 Mn3 N3 C13 78.5(4) . . . . ?
N9 Mn3 N3 C13 -90.5(4) . . . . ?
O5 Mn3 N3 O4 169.1(3) . . . . ?
O1 Mn3 N3 O4 -10.8(3) . . . . ?
N10 Mn3 N3 O4 -107.6(3) . . . . ?
N9 Mn3 N3 O4 83.5(3) . . . . ?
Mn3 O5 N4 C14 -14.2(7) . . . . ?
O4 N3 C13 C17 0.9(8) . . . . ?
Mn3 N3 C13 C17 175.1(4) . . . . ?
O4 N3 C13 C14 -178.7(4) . . . . ?
Mn3 N3 C13 C14 -4.5(7) . . . . ?
O5 N4 C14 C15 -172.5(5) . . . . ?
O5 N4 C14 C13 -0.5(9) . . . . ?
N3 C13 C14 N4 9.9(9) . . . . ?
C17 C13 C14 N4 -169.7(6) . . . . ?
N3 C13 C14 C15 -176.9(5) . . . . ?
C17 C13 C14 C15 3.4(5) . . . . ?
N4 C14 C15 C24 -6.2(10) . . . . ?
C13 C14 C15 C24 -179.9(6) . . . . ?
N4 C14 C15 C16 170.5(5) . . . . ?
C13 C14 C15 C16 -3.2(6) . . . . ?
C24 C15 C16 C21 0.1(9) . . . . ?
C14 C15 C16 C21 -177.2(5) . . . . ?
C24 C15 C16 C17 179.1(5) . . . . ?
C14 C15 C16 C17 1.8(6) . . . . ?
C21 C16 C17 C18 -0.3(8) . . . . ?
C15 C16 C17 C18 -179.3(5) . . . . ?
C21 C16 C17 C13 179.4(5) . . . . ?
C15 C16 C17 C13 0.4(6) . . . . ?
N3 C13 C17 C18 -2.4(10) . . . . ?
C14 C13 C17 C18 177.2(6) . . . . ?
N3 C13 C17 C16 177.9(5) . . . . ?
C14 C13 C17 C16 -2.4(6) . . . . ?
C16 C17 C18 C19 0.7(8) . . . . ?
C13 C17 C18 C19 -178.9(6) . . . . ?
C17 C18 C19 C20 -1.3(9) . . . . ?
C18 C19 C20 C21 1.5(10) . . . . ?
C17 C16 C21 C22 -179.4(5) . . . . ?
C15 C16 C21 C22 -0.4(8) . . . . ?
C17 C16 C21 C20 0.4(8) . . . . ?
C15 C16 C21 C20 179.3(5) . . . . ?
C19 C20 C21 C22 178.8(6) . . . . ?
C19 C20 C21 C16 -1.0(9) . . . . ?
C16 C21 C22 C23 0.3(9) . . . . ?
C20 C21 C22 C23 -179.4(7) . . . . ?
C21 C22 C23 C24 0.1(11) . . . . ?
C16 C15 C24 C23 0.4(8) . . . . ?
C14 C15 C24 C23 176.8(6) . . . . ?
C22 C23 C24 C15 -0.5(10) . . . . ?
O5 Mn3 O6 N5 179.6(3) . . . . ?
O1 Mn3 O6 N5 -0.6(3) . . . . ?
N10 Mn3 O6 N5 96.2(3) . . . . ?
N9 Mn3 O6 N5 -94.8(3) . . . . ?
O2 Mn1 O7 N6 -140.3(3) . . . . ?
N5 Mn1 O7 N6 35.7(3) . . . . ?
N7 Mn1 O7 N6 -53.5(3) . . . . ?
O9 Mn1 O7 N6 133.6(3) . . . . ?
O2 Mn1 O7 Mn4 89.00(14) . . . . ?
N5 Mn1 O7 Mn4 -94.95(15) . . . . ?
N7 Mn1 O7 Mn4 175.79(15) . . . . ?
O9 Mn1 O7 Mn4 2.91(10) . . . . ?
O8 Mn4 O7 N6 39.5(3) . . . . ?
O9 Mn4 O7 N6 -143.2(3) . . . . ?
O14 Mn4 O7 N6 -51.9(3) . . . . ?
N12 Mn4 O7 N6 128.6(3) . . . . ?
N17 Mn4 O7 N6 -119.9(4) . . . . ?
O8 Mn4 O7 Mn1 179.19(13) . . . . ?
O9 Mn4 O7 Mn1 -3.55(13) . . . . ?
O14 Mn4 O7 Mn1 87.75(14) . . . . ?
N12 Mn4 O7 Mn1 -91.77(15) . . . . ?
N17 Mn4 O7 Mn1 19.8(4) . . . . ?
Mn3 O6 N5 C25 -164.1(3) . . . . ?
Mn3 O6 N5 Mn1 9.6(4) . . . . ?
O1 Mn1 N5 C25 160.4(4) . . . . ?
O7 Mn1 N5 C25 -26.0(4) . . . . ?
N7 Mn1 N5 C25 60.3(4) . . . . ?
O9 Mn1 N5 C25 -100.3(4) . . . . ?
O1 Mn1 N5 O6 -12.9(3) . . . . ?
O7 Mn1 N5 O6 160.7(3) . . . . ?
N7 Mn1 N5 O6 -113.0(3) . . . . ?
O9 Mn1 N5 O6 86.5(3) . . . . ?
Mn1 O7 N6 C26 -26.4(5) . . . . ?
Mn4 O7 N6 C26 102.6(4) . . . . ?
O6 N5 C25 C29 3.8(7) . . . . ?
Mn1 N5 C25 C29 -169.8(4) . . . . ?
O6 N5 C25 C26 -176.2(4) . . . . ?
Mn1 N5 C25 C26 10.2(6) . . . . ?
O7 N6 C26 C27 -174.2(4) . . . . ?
O7 N6 C26 C25 -3.4(7) . . . . ?
N5 C25 C26 N6 11.3(8) . . . . ?
C29 C25 C26 N6 -168.7(5) . . . . ?
N5 C25 C26 C27 -176.9(4) . . . . ?
C29 C25 C26 C27 3.1(5) . . . . ?
N6 C26 C27 C36 -8.1(9) . . . . ?
C25 C26 C27 C36 179.2(5) . . . . ?
N6 C26 C27 C28 170.1(4) . . . . ?
C25 C26 C27 C28 -2.7(5) . . . . ?
C36 C27 C28 C33 0.9(8) . . . . ?
C26 C27 C28 C33 -177.6(5) . . . . ?
C36 C27 C28 C29 179.7(5) . . . . ?
C26 C27 C28 C29 1.2(6) . . . . ?
C27 C28 C29 C30 179.3(4) . . . . ?
C33 C28 C29 C30 -1.9(7) . . . . ?
C27 C28 C29 C25 0.8(5) . . . . ?
C33 C28 C29 C25 179.6(4) . . . . ?
N5 C25 C29 C30 -0.6(9) . . . . ?
C26 C25 C29 C30 179.4(5) . . . . ?
N5 C25 C29 C28 177.6(5) . . . . ?
C26 C25 C29 C28 -2.4(5) . . . . ?
C28 C29 C30 C31 1.9(7) . . . . ?
C25 C29 C30 C31 180.0(5) . . . . ?
C29 C30 C31 C32 -1.4(8) . . . . ?
C30 C31 C32 C33 0.6(9) . . . . ?
C27 C28 C33 C34 -0.7(8) . . . . ?
C29 C28 C33 C34 -179.5(5) . . . . ?
C27 C28 C33 C32 179.8(5) . . . . ?
C29 C28 C33 C32 1.0(7) . . . . ?
C31 C32 C33 C34 -179.8(6) . . . . ?
C31 C32 C33 C28 -0.4(8) . . . . ?
C28 C33 C34 C35 0.2(8) . . . . ?
C32 C33 C34 C35 179.6(6) . . . . ?
C33 C34 C35 C36 0.3(9) . . . . ?
C28 C27 C36 C35 -0.4(8) . . . . ?
C26 C27 C36 C35 177.6(5) . . . . ?
C34 C35 C36 C27 -0.2(9) . . . . ?
O1 Mn1 N7 C41 -40.3(4) . . . . ?
O7 Mn1 N7 C41 137.8(4) . . . . ?
O2 Mn1 N7 C41 -131.7(4) . . . . ?
N5 Mn1 N7 C41 47.5(4) . . . . ?
O9 Mn1 N7 C41 157.7(4) . . . . ?
O1 Mn1 N7 C37 129.6(4) . . . . ?
O7 Mn1 N7 C37 -52.3(4) . . . . ?
O2 Mn1 N7 C37 38.3(4) . . . . ?
N5 Mn1 N7 C37 -142.5(4) . . . . ?
O9 Mn1 N7 C37 -32.4(6) . . . . ?
C41 N7 C37 C38 3.5(9) . . . . ?
Mn1 N7 C37 C38 -167.3(6) . . . . ?
N7 C37 C38 C39 -1.5(13) . . . . ?
C37 C38 C39 C40 -2.0(14) . . . . ?
C38 C39 C40 C41 3.3(13) . . . . ?
C37 N7 C41 C40 -2.0(9) . . . . ?
Mn1 N7 C41 C40 168.1(5) . . . . ?
C39 C40 C41 N7 -1.3(11) . . . . ?
O3 Mn2 N8 C42 133.3(4) . . . . ?
O1 Mn2 N8 C42 -49.6(4) . . . . ?
O4 Mn2 N8 C42 -144.2(4) . . . . ?
N1 Mn2 N8 C42 41.0(4) . . . . ?
O3 Mn2 N8 C46 -53.1(4) . . . . ?
O1 Mn2 N8 C46 124.0(4) . . . . ?
O4 Mn2 N8 C46 29.4(4) . . . . ?
N1 Mn2 N8 C46 -145.4(4) . . . . ?
C46 N8 C42 C43 -2.5(8) . . . . ?
Mn2 N8 C42 C43 171.2(4) . . . . ?
N8 C42 C43 C44 0.6(9) . . . . ?
C42 C43 C44 C45 2.1(9) . . . . ?
C43 C44 C45 C46 -2.8(9) . . . . ?
C42 N8 C46 C45 1.7(8) . . . . ?
Mn2 N8 C46 C45 -172.3(4) . . . . ?
C44 C45 C46 N8 0.9(9) . . . . ?
O5 Mn3 N9 C51 42.4(4) . . . . ?
O6 Mn3 N9 C51 -45.7(4) . . . . ?
O1 Mn3 N9 C51 -137.2(4) . . . . ?
N3 Mn3 N9 C51 134.0(4) . . . . ?
N10 Mn3 N9 C51 67.8(9) . . . . ?
O5 Mn3 N9 C47 -129.4(5) . . . . ?
O6 Mn3 N9 C47 142.6(4) . . . . ?
O1 Mn3 N9 C47 51.1(5) . . . . ?
N3 Mn3 N9 C47 -37.7(4) . . . . ?
N10 Mn3 N9 C47 -103.9(8) . . . . ?
C51 N9 C47 C48 0.3(9) . . . . ?
Mn3 N9 C47 C48 172.0(5) . . . . ?
N9 C47 C48 C49 -1.3(10) . . . . ?
C47 C48 C49 C50 1.3(12) . . . . ?
C48 C49 C50 C51 -0.3(12) . . . . ?
C47 N9 C51 C50 0.7(9) . . . . ?
Mn3 N9 C51 C50 -172.0(5) . . . . ?
C49 C50 C51 N9 -0.7(11) . . . . ?
O5 Mn3 N10 C52 126.3(6) . . . . ?
O6 Mn3 N10 C52 -145.7(6) . . . . ?
O1 Mn3 N10 C52 -54.1(6) . . . . ?
N3 Mn3 N10 C52 35.1(6) . . . . ?
N9 Mn3 N10 C52 100.8(9) . . . . ?
O5 Mn3 N10 C56 -51.8(5) . . . . ?
O6 Mn3 N10 C56 36.2(5) . . . . ?
O1 Mn3 N10 C56 127.7(5) . . . . ?
N3 Mn3 N10 C56 -143.1(5) . . . . ?
N9 Mn3 N10 C56 -77.4(9) . . . . ?
C56 N10 C52 C53 -2.9(12) . . . . ?
Mn3 N10 C52 C53 178.9(7) . . . . ?
N10 C52 C53 C54 2.7(16) . . . . ?
C52 C53 C54 C55 -1.3(18) . . . . ?
C53 C54 C55 C56 0.3(17) . . . . ?
C52 N10 C56 C55 1.8(11) . . . . ?
Mn3 N10 C56 C55 -179.9(7) . . . . ?
C54 C55 C56 N10 -0.6(14) . . . . ?
O13 Mn6 O8 Mn4 92.2(6) . . . . ?
O12 Mn6 O8 Mn4 165.2(2) . . . . ?
N16 Mn6 O8 Mn4 -3.3(2) . . . . ?
N19 Mn6 O8 Mn4 -97.8(2) . . . . ?
O13 Mn6 O8 Mn5 -74.0(6) . . . . ?
O12 Mn6 O8 Mn5 -0.9(2) . . . . ?
N16 Mn6 O8 Mn5 -169.49(19) . . . . ?
N19 Mn6 O8 Mn5 96.0(2) . . . . ?
O14 Mn4 O8 Mn6 7.0(2) . . . . ?
N12 Mn4 O8 Mn6 -175.8(2) . . . . ?
N17 Mn4 O8 Mn6 93.4(2) . . . . ?
O7 Mn4 O8 Mn6 -79.83(19) . . . . ?
O14 Mn4 O8 Mn5 173.07(19) . . . . ?
N12 Mn4 O8 Mn5 -9.7(2) . . . . ?
N17 Mn4 O8 Mn5 -100.6(2) . . . . ?
O7 Mn4 O8 Mn5 86.21(18) . . . . ?
O10 Mn5 O8 Mn6 174.41(19) . . . . ?
N14 Mn5 O8 Mn6 -3.8(2) . . . . ?
O15 Mn5 O8 Mn6 -93.6(2) . . . . ?
N18 Mn5 O8 Mn6 83.55(19) . . . . ?
O10 Mn5 O8 Mn4 8.2(2) . . . . ?
N14 Mn5 O8 Mn4 -170.0(2) . . . . ?
O15 Mn5 O8 Mn4 100.3(2) . . . . ?
N18 Mn5 O8 Mn4 -82.6(2) . . . . ?
O14 Mn4 O9 N11 145.1(3) . . . . ?
N12 Mn4 O9 N11 -32.1(3) . . . . ?
N17 Mn4 O9 N11 59.0(3) . . . . ?
O7 Mn4 O9 N11 -128.5(3) . . . . ?
O14 Mn4 O9 Mn1 -83.54(14) . . . . ?
N12 Mn4 O9 Mn1 99.26(15) . . . . ?
N17 Mn4 O9 Mn1 -169.57(15) . . . . ?
O7 Mn4 O9 Mn1 2.89(10) . . . . ?
O1 Mn1 O9 N11 -45.2(3) . . . . ?
O7 Mn1 O9 N11 137.4(3) . . . . ?
O2 Mn1 O9 N11 46.0(2) . . . . ?
N5 Mn1 O9 N11 -134.5(3) . . . . ?
N7 Mn1 O9 N11 116.8(4) . . . . ?
O1 Mn1 O9 Mn4 173.80(13) . . . . ?
O7 Mn1 O9 Mn4 -3.52(13) . . . . ?
O2 Mn1 O9 Mn4 -94.93(14) . . . . ?
N5 Mn1 O9 Mn4 84.53(16) . . . . ?
N7 Mn1 O9 Mn4 -24.2(4) . . . . ?
O11 Mn5 O10 N12 -179.7(3) . . . . ?
O8 Mn5 O10 N12 -1.6(3) . . . . ?
O15 Mn5 O10 N12 -95.3(3) . . . . ?
N18 Mn5 O10 N12 93.2(3) . . . . ?
Mn4 O9 N11 C57 25.6(5) . . . . ?
Mn1 O9 N11 C57 -104.0(4) . . . . ?
Mn5 O10 N12 C58 171.6(3) . . . . ?
Mn5 O10 N12 Mn4 -5.2(4) . . . . ?
O8 Mn4 N12 C58 -167.6(4) . . . . ?
O9 Mn4 N12 C58 20.6(4) . . . . ?
N17 Mn4 N12 C58 -66.9(4) . . . . ?
O7 Mn4 N12 C58 95.1(4) . . . . ?
O8 Mn4 N12 O10 8.9(3) . . . . ?
O9 Mn4 N12 O10 -162.9(3) . . . . ?
N17 Mn4 N12 O10 109.6(3) . . . . ?
O7 Mn4 N12 O10 -88.4(3) . . . . ?
O9 N11 C57 C61 173.2(4) . . . . ?
O9 N11 C57 C58 2.0(7) . . . . ?
O10 N12 C58 C59 -1.7(7) . . . . ?
Mn4 N12 C58 C59 175.0(4) . . . . ?
O10 N12 C58 C57 177.9(4) . . . . ?
Mn4 N12 C58 C57 -5.4(6) . . . . ?
N11 C57 C58 N12 -11.9(8) . . . . ?
C61 C57 C58 N12 175.8(4) . . . . ?
N11 C57 C58 C59 167.8(5) . . . . ?
C61 C57 C58 C59 -4.5(5) . . . . ?
N12 C58 C59 C68 3.0(9) . . . . ?
C57 C58 C59 C68 -176.7(6) . . . . ?
N12 C58 C59 C60 -177.0(5) . . . . ?
C57 C58 C59 C60 3.3(5) . . . . ?
C68 C59 C60 C65 0.9(8) . . . . ?
C58 C59 C60 C65 -179.1(5) . . . . ?
C68 C59 C60 C61 179.2(5) . . . . ?
C58 C59 C60 C61 -0.8(6) . . . . ?
C59 C60 C61 C62 -179.6(5) . . . . ?
C65 C60 C61 C62 -1.3(8) . . . . ?
C59 C60 C61 C57 -2.0(6) . . . . ?
C65 C60 C61 C57 176.3(5) . . . . ?
N11 C57 C61 C62 7.9(9) . . . . ?
C58 C57 C61 C62 -179.0(6) . . . . ?
N11 C57 C61 C60 -169.2(4) . . . . ?
C58 C57 C61 C60 3.9(5) . . . . ?
C60 C61 C62 C63 0.0(8) . . . . ?
C57 C61 C62 C63 -176.8(5) . . . . ?
C61 C62 C63 C64 0.2(9) . . . . ?
C62 C63 C64 C65 0.8(10) . . . . ?
C59 C60 C65 C64 -179.6(5) . . . . ?
C61 C60 C65 C64 2.2(7) . . . . ?
C59 C60 C65 C66 0.6(8) . . . . ?
C61 C60 C65 C66 -177.5(5) . . . . ?
C63 C64 C65 C60 -1.9(8) . . . . ?
C63 C64 C65 C66 177.8(6) . . . . ?
C60 C65 C66 C67 -0.7(8) . . . . ?
C64 C65 C66 C67 179.5(6) . . . . ?
C65 C66 C67 C68 -0.6(10) . . . . ?
C60 C59 C68 C67 -2.1(8) . . . . ?
C58 C59 C68 C67 177.9(5) . . . . ?
C66 C67 C68 C59 2.0(9) . . . . ?
O10 Mn5 O11 N13 171.9(4) . . . . ?
N14 Mn5 O11 N13 -9.9(4) . . . . ?
O15 Mn5 O11 N13 79.8(4) . . . . ?
N18 Mn5 O11 N13 -97.3(4) . . . . ?
O13 Mn6 O12 N14 174.6(3) . . . . ?
O8 Mn6 O12 N14 8.4(3) . . . . ?
N16 Mn6 O12 N14 112.3(7) . . . . ?
N19 Mn6 O12 N14 -92.3(3) . . . . ?
Mn5 O11 N13 C69 8.8(7) . . . . ?
Mn6 O12 N14 C70 170.1(3) . . . . ?
Mn6 O12 N14 Mn5 -13.0(4) . . . . ?
O11 Mn5 N14 C70 4.6(4) . . . . ?
O8 Mn5 N14 C70 -173.5(4) . . . . ?
O15 Mn5 N14 C70 -79.9(4) . . . . ?
N18 Mn5 N14 C70 91.7(4) . . . . ?
O11 Mn5 N14 O12 -172.0(3) . . . . ?
O8 Mn5 N14 O12 9.9(3) . . . . ?
O15 Mn5 N14 O12 103.6(3) . . . . ?
N18 Mn5 N14 O12 -84.9(3) . . . . ?
O11 N13 C69 C73 175.4(4) . . . . ?
O11 N13 C69 C70 0.3(8) . . . . ?
O12 N14 C70 C71 -2.5(8) . . . . ?
Mn5 N14 C70 C71 -179.2(4) . . . . ?
O12 N14 C70 C69 177.4(4) . . . . ?
Mn5 N14 C70 C69 0.8(7) . . . . ?
N13 C69 C70 N14 -5.0(9) . . . . ?
C73 C69 C70 N14 179.2(5) . . . . ?
N13 C69 C70 C71 175.0(5) . . . . ?
C73 C69 C70 C71 -0.8(5) . . . . ?
N14 C70 C71 C80 1.0(10) . . . . ?
C69 C70 C71 C80 -178.9(6) . . . . ?
N14 C70 C71 C72 -179.0(5) . . . . ?
C69 C70 C71 C72 1.1(5) . . . . ?
C80 C71 C72 C77 1.0(8) . . . . ?
C70 C71 C72 C77 -179.0(5) . . . . ?
C80 C71 C72 C73 179.1(5) . . . . ?
C70 C71 C72 C73 -0.9(6) . . . . ?
C77 C72 C73 C74 -0.4(8) . . . . ?
C71 C72 C73 C74 -178.4(5) . . . . ?
C77 C72 C73 C69 178.4(5) . . . . ?
C71 C72 C73 C69 0.4(6) . . . . ?
N13 C69 C73 C74 2.7(10) . . . . ?
C70 C69 C73 C74 178.9(6) . . . . ?
N13 C69 C73 C72 -175.9(5) . . . . ?
C70 C69 C73 C72 0.3(5) . . . . ?
C72 C73 C74 C75 0.1(8) . . . . ?
C69 C73 C74 C75 -178.4(6) . . . . ?
C73 C74 C75 C76 -0.2(10) . . . . ?
C74 C75 C76 C77 0.7(10) . . . . ?
C71 C72 C77 C76 178.6(5) . . . . ?
C73 C72 C77 C76 0.8(8) . . . . ?
C71 C72 C77 C78 -2.2(8) . . . . ?
C73 C72 C77 C78 180.0(5) . . . . ?
C75 C76 C77 C72 -0.9(9) . . . . ?
C75 C76 C77 C78 -179.9(6) . . . . ?
C72 C77 C78 C79 2.3(8) . . . . ?
C76 C77 C78 C79 -178.7(6) . . . . ?
C77 C78 C79 C80 -1.2(9) . . . . ?
C72 C71 C80 C79 0.2(8) . . . . ?
C70 C71 C80 C79 -179.8(5) . . . . ?
C78 C79 C80 C71 -0.1(9) . . . . ?
O8 Mn6 O13 N15 -114.0(6) . . . . ?
O12 Mn6 O13 N15 171.8(4) . . . . ?
N16 Mn6 O13 N15 -18.6(4) . . . . ?
N19 Mn6 O13 N15 75.9(4) . . . . ?
O8 Mn4 O14 N16 -9.8(3) . . . . ?
O9 Mn4 O14 N16 162.0(3) . . . . ?
N17 Mn4 O14 N16 -110.4(3) . . . . ?
O7 Mn4 O14 N16 87.5(3) . . . . ?
Mn6 O13 N15 C81 12.2(7) . . . . ?
Mn4 O14 N16 C82 -174.8(3) . . . . ?
Mn4 O14 N16 Mn6 9.8(4) . . . . ?
O13 Mn6 N16 C82 15.1(4) . . . . ?
O8 Mn6 N16 C82 -179.1(4) . . . . ?
O12 Mn6 N16 C82 76.7(8) . . . . ?
N19 Mn6 N16 C82 -78.8(4) . . . . ?
O13 Mn6 N16 O14 -169.9(3) . . . . ?
O8 Mn6 N16 O14 -4.1(3) . . . . ?
O12 Mn6 N16 O14 -108.3(7) . . . . ?
N19 Mn6 N16 O14 96.3(3) . . . . ?
O13 N15 C81 C85 178.0(4) . . . . ?
O13 N15 C81 C82 3.8(8) . . . . ?
O14 N16 C82 C83 -2.7(7) . . . . ?
Mn6 N16 C82 C83 172.5(4) . . . . ?
O14 N16 C82 C81 177.2(4) . . . . ?
Mn6 N16 C82 C81 -7.5(6) . . . . ?
N15 C81 C82 N16 -5.3(8) . . . . ?
C85 C81 C82 N16 179.8(4) . . . . ?
N15 C81 C82 C83 174.7(5) . . . . ?
C85 C81 C82 C83 -0.2(5) . . . . ?
N16 C82 C83 C92 -1.3(9) . . . . ?
C81 C82 C83 C92 178.8(5) . . . . ?
N16 C82 C83 C84 -179.8(5) . . . . ?
C81 C82 C83 C84 0.2(5) . . . . ?
C92 C83 C84 C89 1.8(7) . . . . ?
C82 C83 C84 C89 -179.4(4) . . . . ?
C92 C83 C84 C85 -178.9(5) . . . . ?
C82 C83 C84 C85 -0.1(6) . . . . ?
C89 C84 C85 C86 -1.2(8) . . . . ?
C83 C84 C85 C86 179.5(5) . . . . ?
C89 C84 C85 C81 179.2(5) . . . . ?
C83 C84 C85 C81 -0.1(6) . . . . ?
N15 C81 C85 C86 5.4(9) . . . . ?
C82 C81 C85 C86 -179.2(5) . . . . ?
N15 C81 C85 C84 -175.2(5) . . . . ?
C82 C81 C85 C84 0.2(5) . . . . ?
C84 C85 C86 C87 0.3(8) . . . . ?
C81 C85 C86 C87 179.7(5) . . . . ?
C85 C86 C87 C88 0.2(9) . . . . ?
C86 C87 C88 C89 0.1(10) . . . . ?
C87 C88 C89 C84 -1.0(9) . . . . ?
C87 C88 C89 C90 -178.7(6) . . . . ?
C85 C84 C89 C88 1.5(8) . . . . ?
C83 C84 C89 C88 -179.2(5) . . . . ?
C85 C84 C89 C90 179.5(5) . . . . ?
C83 C84 C89 C90 -1.3(8) . . . . ?
C88 C89 C90 C91 178.3(6) . . . . ?
C84 C89 C90 C91 0.6(8) . . . . ?
C89 C90 C91 C92 -0.6(9) . . . . ?
C84 C83 C92 C91 -1.6(7) . . . . ?
C82 C83 C92 C91 180.0(5) . . . . ?
C90 C91 C92 C83 1.0(8) . . . . ?
O8 Mn4 N17 C93 28.5(4) . . . . ?
O9 Mn4 N17 C93 -149.8(4) . . . . ?
O14 Mn4 N17 C93 119.7(4) . . . . ?
N12 Mn4 N17 C93 -59.9(4) . . . . ?
O7 Mn4 N17 C93 -172.3(4) . . . . ?
O8 Mn4 N17 C97 -139.3(4) . . . . ?
O9 Mn4 N17 C97 42.4(4) . . . . ?
O14 Mn4 N17 C97 -48.2(4) . . . . ?
N12 Mn4 N17 C97 132.2(4) . . . . ?
O7 Mn4 N17 C97 19.9(7) . . . . ?
C97 N17 C93 C94 1.4(8) . . . . ?
Mn4 N17 C93 C94 -166.6(4) . . . . ?
N17 C93 C94 C95 -0.6(10) . . . . ?
C93 C94 C95 C96 -0.4(13) . . . . ?
C94 C95 C96 C97 0.6(14) . . . . ?
C93 N17 C97 C96 -1.3(9) . . . . ?
Mn4 N17 C97 C96 167.3(6) . . . . ?
C95 C96 C97 N17 0.3(13) . . . . ?
O11 Mn5 N18 C102 117.5(4) . . . . ?
O10 Mn5 N18 C102 -154.9(4) . . . . ?
O8 Mn5 N18 C102 -63.0(4) . . . . ?
N14 Mn5 N18 C102 26.3(4) . . . . ?
O11 Mn5 N18 C98 -55.1(4) . . . . ?
O10 Mn5 N18 C98 32.5(4) . . . . ?
O8 Mn5 N18 C98 124.4(4) . . . . ?
N14 Mn5 N18 C98 -146.3(4) . . . . ?
C102 N18 C98 C99 0.1(8) . . . . ?
Mn5 N18 C98 C99 173.4(5) . . . . ?
N18 C98 C99 C100 -0.4(10) . . . . ?
C98 C99 C100 C101 0.6(10) . . . . ?
C99 C100 C101 C102 -0.5(10) . . . . ?
C98 N18 C102 C101 0.0(8) . . . . ?
Mn5 N18 C102 C101 -172.6(4) . . . . ?
C100 C101 C102 N18 0.2(10) . . . . ?
O13 Mn6 N19 C103 56.8(7) . . . . ?
O8 Mn6 N19 C103 -120.8(7) . . . . ?
O12 Mn6 N19 C103 -26.7(7) . . . . ?
N16 Mn6 N19 C103 148.5(7) . . . . ?
O13 Mn6 N19 C107 -119.3(5) . . . . ?
O8 Mn6 N19 C107 63.2(5) . . . . ?
O12 Mn6 N19 C107 157.3(5) . . . . ?
N16 Mn6 N19 C107 -27.6(5) . . . . ?
C107 N19 C103 C104 -0.2(15) . . . . ?
Mn6 N19 C103 C104 -176.6(9) . . . . ?
N19 C103 C104 C105 -8(2) . . . . ?
C103 C104 C105 C106 10.3(19) . . . . ?
C104 C105 C106 C107 -5.0(17) . . . . ?
C103 N19 C107 C106 5.6(11) . . . . ?
Mn6 N19 C107 C106 -178.1(5) . . . . ?
C105 C106 C107 N19 -3.3(13) . . . . ?
C112 N20 C108 C109 2.8(16) . . . . ?
N20 C108 C109 C110 -1.6(18) . . . . ?
C108 C109 C110 C111 -0.4(18) . . . . ?
C109 C110 C111 C112 0.9(17) . . . . ?
C108 N20 C112 C111 -2.2(14) . . . . ?
C110 C111 C112 N20 0.4(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O15 H151 N20 0.85 1.92 2.766(8) 171.2 2_666
O15 H152 O23 0.86 2.39 2.930(12) 121.2 .
O24 H241 O17 0.86 2.17 3.031(11) 179.5 2_665
O24 H242 O13 0.86 2.23 2.999(8) 148.7 2_665
O24 H242 N15 0.86 2.70 3.302(8) 128.6 2_665
O25 H25 O21 0.86 2.58 3.44(4) 178.2 .
O26 H261 O18 0.87 2.56 3.43(3) 178.6 2_575
O26 H262 O27 0.84 1.64 2.26(4) 128.0 2_575
O27 H271 O24 0.85 2.58 3.44(3) 177.9 2_665
O27 H272 O26 0.84 2.23 2.726(10) 118.3 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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_aa
_database_code_depnum_ccdc_archive 'CCDC 1498109'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H76 Mn8 N20 O24, C3 H7 N O, 6(C2 H3 N)'
_chemical_formula_sum            'C123 H101 Mn8 N27 O25'
_chemical_formula_weight         2796.83

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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   16.5792(19)
_cell_length_b                   16.8624(19)
_cell_length_c                   23.487(3)
_cell_angle_alpha                77.380(2)
_cell_angle_beta                 82.470(2)
_cell_angle_gamma                76.586(2)
_cell_volume                     6210.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.76

_exptl_crystal_description       block
_exptl_crystal_colour            'black brown'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2856
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7684
_exptl_absorpt_correction_T_max  0.8593
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48250
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.89
_diffrn_reflns_theta_max         25.02
_reflns_number_total             21746
_reflns_number_gt                14760
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0902P)²+2.3726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21746
_refine_ls_number_parameters     1665
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1634
_refine_ls_wR_factor_gt          0.1352
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.027
_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 0.93087(4) 0.75338(4) 0.22381(3) 0.02854(16) Uani 1 1 d . . .
Mn2 Mn 0.81691(4) 0.63192(4) 0.30295(3) 0.02818(15) Uani 1 1 d . . .
Mn3 Mn 0.77587(4) 0.71746(4) 0.16807(3) 0.02865(15) Uani 1 1 d . . .
Mn4 Mn 0.73686(4) 0.83359(4) 0.26533(3) 0.02788(15) Uani 1 1 d . . .
Mn5 Mn 0.60951(4) 0.70866(4) 0.26359(3) 0.03138(16) Uani 1 1 d . . .
Mn6 Mn 0.93471(4) 0.55681(4) 0.19336(3) 0.03188(16) Uani 1 1 d . . .
Mn7 Mn 0.82427(4) 0.91564(4) 0.13742(3) 0.03083(16) Uani 1 1 d . . .
Mn8 Mn 0.89393(4) 0.75219(4) 0.36662(3) 0.03085(16) Uani 1 1 d . . .
C1 C 1.1018(2) 0.6855(3) 0.1470(2) 0.0341(10) Uani 1 1 d . . .
C2 C 1.0416(2) 0.7552(3) 0.11526(18) 0.0307(9) Uani 1 1 d . . .
C3 C 1.0770(3) 0.7766(3) 0.05516(19) 0.0352(10) Uani 1 1 d . . .
C4 C 1.1564(3) 0.7244(3) 0.0524(2) 0.0358(10) Uani 1 1 d . . .
C5 C 1.1765(3) 0.6702(3) 0.1054(2) 0.0385(11) Uani 1 1 d . . .
C6 C 1.2522(3) 0.6167(3) 0.1091(2) 0.0541(13) Uani 1 1 d . . .
H6 H 1.2666 0.5786 0.1444 0.065 Uiso 1 1 calc R . .
C7 C 1.3084(3) 0.6205(4) 0.0580(3) 0.0613(15) Uani 1 1 d . . .
H7 H 1.3620 0.5850 0.0603 0.074 Uiso 1 1 calc R . .
C8 C 1.2899(3) 0.6722(4) 0.0059(3) 0.0589(15) Uani 1 1 d . . .
H8 H 1.3296 0.6708 -0.0272 0.071 Uiso 1 1 calc R . .
C9 C 1.2117(3) 0.7280(3) 0.0011(2) 0.0440(12) Uani 1 1 d . . .
C10 C 1.1828(3) 0.7872(3) -0.0480(2) 0.0555(14) Uani 1 1 d . . .
H10 H 1.2172 0.7917 -0.0837 0.067 Uiso 1 1 calc R . .
C11 C 1.1059(3) 0.8383(3) -0.0450(2) 0.0544(14) Uani 1 1 d . . .
H11 H 1.0888 0.8787 -0.0786 0.065 Uiso 1 1 calc R . .
C12 C 1.0511(3) 0.8331(3) 0.0064(2) 0.0460(12) Uani 1 1 d . . .
H12 H 0.9973 0.8683 0.0071 0.055 Uiso 1 1 calc R . .
C13 C 1.0148(3) 0.8596(3) 0.3427(2) 0.0364(10) Uani 1 1 d . . .
C14 C 0.9987(3) 0.8675(3) 0.4046(2) 0.0433(11) Uani 1 1 d . . .
C15 C 1.0578(3) 0.9179(4) 0.4129(3) 0.0575(14) Uani 1 1 d . . .
C16 C 1.1003(3) 0.9403(3) 0.3585(2) 0.0500(13) Uani 1 1 d . . .
C17 C 1.0779(3) 0.9073(3) 0.3144(2) 0.0451(12) Uani 1 1 d . . .
C18 C 1.1158(3) 0.9225(3) 0.2594(3) 0.0572(14) Uani 1 1 d . . .
H18 H 1.1018 0.9001 0.2291 0.069 Uiso 1 1 calc R . .
C19 C 1.1757(4) 0.9717(4) 0.2480(3) 0.0727(18) Uani 1 1 d . . .
H19 H 1.2018 0.9831 0.2095 0.087 Uiso 1 1 calc R . .
C20 C 1.1978(4) 1.0041(4) 0.2912(3) 0.0768(19) Uani 1 1 d . . .
H20 H 1.2386 1.0373 0.2819 0.092 Uiso 1 1 calc R . .
C21 C 1.1612(4) 0.9889(4) 0.3489(3) 0.0671(17) Uani 1 1 d . . .
C22 C 1.1768(5) 1.0174(5) 0.3980(4) 0.094(2) Uani 1 1 d . . .
H22 H 1.2159 1.0519 0.3940 0.113 Uiso 1 1 calc R . .
C23 C 1.1357(5) 0.9953(5) 0.4507(4) 0.093(2) Uani 1 1 d . . .
H23 H 1.1473 1.0149 0.4830 0.112 Uiso 1 1 calc R . .
C24 C 1.0760(4) 0.9442(4) 0.4605(3) 0.0779(19) Uani 1 1 d . . .
H24 H 1.0495 0.9289 0.4984 0.094 Uiso 1 1 calc R . .
C25 C 1.0219(3) 0.4399(3) 0.28818(18) 0.0318(9) Uani 1 1 d . . .
C26 C 1.0873(3) 0.4100(3) 0.2427(2) 0.0376(10) Uani 1 1 d . . .
C27 C 1.1491(3) 0.3438(3) 0.2736(2) 0.0392(11) Uani 1 1 d . . .
C28 C 1.1227(3) 0.3355(3) 0.3341(2) 0.0374(10) Uani 1 1 d . . .
C29 C 1.0477(3) 0.3922(3) 0.3452(2) 0.0379(10) Uani 1 1 d . . .
C30 C 1.0160(3) 0.3933(3) 0.4022(2) 0.0459(12) Uani 1 1 d . . .
H30 H 0.9663 0.4310 0.4114 0.055 Uiso 1 1 calc R . .
C31 C 1.0606(3) 0.3358(3) 0.4468(2) 0.0569(14) Uani 1 1 d . . .
H31 H 1.0399 0.3362 0.4865 0.068 Uiso 1 1 calc R . .
C32 C 1.1323(3) 0.2795(3) 0.4356(2) 0.0546(13) Uani 1 1 d . . .
H32 H 1.1585 0.2409 0.4671 0.065 Uiso 1 1 calc R . .
C33 C 1.1671(3) 0.2788(3) 0.3777(2) 0.0462(12) Uani 1 1 d . . .
C34 C 1.2406(3) 0.2273(3) 0.3591(3) 0.0552(14) Uani 1 1 d . . .
H34 H 1.2725 0.1870 0.3871 0.066 Uiso 1 1 calc R . .
C35 C 1.2663(3) 0.2348(3) 0.3009(3) 0.0583(15) Uani 1 1 d . . .
H35 H 1.3167 0.1996 0.2895 0.070 Uiso 1 1 calc R . .
C36 C 1.2209(3) 0.2933(3) 0.2563(2) 0.0482(12) Uani 1 1 d . . .
H36 H 1.2402 0.2969 0.2161 0.058 Uiso 1 1 calc R . .
C37 C 0.8548(3) 0.7184(3) 0.04865(18) 0.0324(10) Uani 1 1 d . . .
C38 C 0.7866(3) 0.7887(3) 0.02785(18) 0.0330(10) Uani 1 1 d . . .
C39 C 0.7980(3) 0.8038(3) -0.03677(19) 0.0398(11) Uani 1 1 d . . .
C40 C 0.8704(3) 0.7482(3) -0.05216(18) 0.0372(10) Uani 1 1 d . . .
C41 C 0.9082(3) 0.6958(3) -0.00277(19) 0.0357(10) Uani 1 1 d . . .
C42 C 0.9790(3) 0.6383(3) -0.0110(2) 0.0501(13) Uani 1 1 d . . .
H42 H 1.0064 0.6033 0.0214 0.060 Uiso 1 1 calc R . .
C43 C 1.0104(4) 0.6325(4) -0.0691(2) 0.0607(15) Uani 1 1 d . . .
H43 H 1.0589 0.5913 -0.0751 0.073 Uiso 1 1 calc R . .
C44 C 0.9753(3) 0.6824(4) -0.1167(2) 0.0544(14) Uani 1 1 d . . .
H44 H 0.9997 0.6762 -0.1548 0.065 Uiso 1 1 calc R . .
C45 C 0.9023(3) 0.7435(3) -0.10995(19) 0.0444(12) Uani 1 1 d . . .
C46 C 0.8560(4) 0.7987(4) -0.1536(2) 0.0567(15) Uani 1 1 d . . .
H46 H 0.8745 0.7990 -0.1937 0.068 Uiso 1 1 calc R . .
C47 C 0.7833(4) 0.8527(4) -0.1388(2) 0.0611(16) Uani 1 1 d . . .
H47 H 0.7525 0.8884 -0.1694 0.073 Uiso 1 1 calc R . .
C48 C 0.7533(3) 0.8571(3) -0.0803(2) 0.0510(13) Uani 1 1 d . . .
H48 H 0.7039 0.8955 -0.0713 0.061 Uiso 1 1 calc R . .
C49 C 0.6931(3) 0.5428(3) 0.40000(19) 0.0341(10) Uani 1 1 d . . .
C50 C 0.7267(2) 0.6057(3) 0.41900(18) 0.0311(9) Uani 1 1 d . . .
C51 C 0.6951(3) 0.6059(3) 0.48060(18) 0.0364(10) Uani 1 1 d . . .
C52 C 0.6526(3) 0.5399(3) 0.49792(19) 0.0398(11) Uani 1 1 d . . .
C53 C 0.6523(3) 0.4979(3) 0.4527(2) 0.0481(12) Uani 1 1 d . . .
C54 C 0.6123(4) 0.4320(4) 0.4628(3) 0.0704(18) Uani 1 1 d . . .
H54 H 0.6098 0.4035 0.4325 0.084 Uiso 1 1 calc R . .
C55 C 0.5754(5) 0.4089(4) 0.5200(3) 0.085(2) Uani 1 1 d . . .
H55 H 0.5492 0.3627 0.5283 0.102 Uiso 1 1 calc R . .
C56 C 0.5758(4) 0.4500(4) 0.5639(3) 0.079(2) Uani 1 1 d . . .
H56 H 0.5499 0.4321 0.6016 0.095 Uiso 1 1 calc R . .
C57 C 0.6141(3) 0.5192(4) 0.5541(2) 0.0541(14) Uani 1 1 d . . .
C58 C 0.6167(3) 0.5711(4) 0.5935(2) 0.0619(16) Uani 1 1 d . . .
H58 H 0.5915 0.5602 0.6323 0.074 Uiso 1 1 calc R . .
C59 C 0.6553(3) 0.6366(4) 0.5760(2) 0.0585(15) Uani 1 1 d . . .
H59 H 0.6541 0.6716 0.6029 0.070 Uiso 1 1 calc R . .
C60 C 0.6969(3) 0.6547(3) 0.5200(2) 0.0465(12) Uani 1 1 d . . .
H60 H 0.7253 0.6994 0.5098 0.056 Uiso 1 1 calc R . .
C61 C 0.5044(3) 0.5841(3) 0.2365(2) 0.0394(11) Uani 1 1 d . . .
C62 C 0.5739(3) 0.6023(3) 0.19192(19) 0.0354(10) Uani 1 1 d . . .
C63 C 0.5736(3) 0.5575(3) 0.1445(2) 0.0413(11) Uani 1 1 d . . .
C64 C 0.5081(3) 0.5147(3) 0.1608(2) 0.0430(11) Uani 1 1 d . . .
C65 C 0.4650(3) 0.5280(3) 0.2148(2) 0.0448(12) Uani 1 1 d . . .
C66 C 0.3979(3) 0.4903(4) 0.2366(3) 0.0593(15) Uani 1 1 d . . .
H66 H 0.3662 0.4991 0.2722 0.071 Uiso 1 1 calc R . .
C67 C 0.3794(4) 0.4376(4) 0.2022(3) 0.077(2) Uani 1 1 d . . .
H67 H 0.3347 0.4100 0.2165 0.093 Uiso 1 1 calc R . .
C68 C 0.4217(4) 0.4245(4) 0.1503(3) 0.0664(17) Uani 1 1 d . . .
H68 H 0.4065 0.3886 0.1294 0.080 Uiso 1 1 calc R . .
C69 C 0.4882(3) 0.4642(3) 0.1275(3) 0.0550(14) Uani 1 1 d . . .
C70 C 0.5372(4) 0.4594(4) 0.0739(3) 0.0671(17) Uani 1 1 d . . .
H70 H 0.5270 0.4256 0.0492 0.081 Uiso 1 1 calc R . .
C71 C 0.5997(4) 0.5034(4) 0.0570(3) 0.0694(17) Uani 1 1 d . . .
H71 H 0.6306 0.5004 0.0202 0.083 Uiso 1 1 calc R . .
C72 C 0.6194(3) 0.5527(3) 0.0922(2) 0.0518(13) Uani 1 1 d . . .
H72 H 0.6634 0.5817 0.0800 0.062 Uiso 1 1 calc R . .
C73 C 0.6909(3) 0.9001(3) 0.38837(18) 0.0320(10) Uani 1 1 d . . .
C74 C 0.6405(2) 0.8426(3) 0.37930(18) 0.0297(9) Uani 1 1 d . . .
C75 C 0.5821(3) 0.8302(3) 0.43123(19) 0.0374(10) Uani 1 1 d . . .
C76 C 0.5947(3) 0.8805(3) 0.46801(19) 0.0389(11) Uani 1 1 d . . .
C77 C 0.6569(3) 0.9258(3) 0.4443(2) 0.0419(11) Uani 1 1 d . . .
C78 C 0.6761(3) 0.9785(4) 0.4753(2) 0.0587(15) Uani 1 1 d . . .
H78 H 0.7171 1.0104 0.4599 0.070 Uiso 1 1 calc R . .
C79 C 0.6325(4) 0.9834(4) 0.5308(3) 0.0658(17) Uani 1 1 d . . .
H79 H 0.6452 1.0196 0.5525 0.079 Uiso 1 1 calc R . .
C80 C 0.5736(4) 0.9392(4) 0.5544(2) 0.0608(15) Uani 1 1 d . . .
H80 H 0.5466 0.9446 0.5920 0.073 Uiso 1 1 calc R . .
C81 C 0.5519(3) 0.8846(3) 0.5232(2) 0.0517(13) Uani 1 1 d . . .
C82 C 0.4917(4) 0.8358(4) 0.5401(2) 0.0632(16) Uani 1 1 d . . .
H82 H 0.4596 0.8373 0.5766 0.076 Uiso 1 1 calc R . .
C83 C 0.4783(4) 0.7859(4) 0.5046(2) 0.0657(16) Uani 1 1 d . . .
H83 H 0.4373 0.7532 0.5173 0.079 Uiso 1 1 calc R . .
C84 C 0.5239(3) 0.7820(3) 0.4498(2) 0.0496(13) Uani 1 1 d . . .
H84 H 0.5144 0.7466 0.4262 0.060 Uiso 1 1 calc R . .
C85 C 0.6626(2) 1.0293(3) 0.12848(19) 0.0331(10) Uani 1 1 d . . .
C86 C 0.6912(3) 1.0631(3) 0.0667(2) 0.0389(11) Uani 1 1 d . . .
C87 C 0.6222(3) 1.1289(3) 0.0434(2) 0.0444(12) Uani 1 1 d . . .
C88 C 0.5570(3) 1.1332(3) 0.0877(2) 0.0452(12) Uani 1 1 d . . .
C89 C 0.5770(3) 1.0742(3) 0.1396(2) 0.0391(11) Uani 1 1 d . . .
C90 C 0.5183(3) 1.0681(3) 0.1871(3) 0.0501(13) Uani 1 1 d . . .
H90 H 0.5295 1.0281 0.2220 0.060 Uiso 1 1 calc R . .
C91 C 0.4400(3) 1.1249(4) 0.1808(3) 0.0632(16) Uani 1 1 d . . .
H91 H 0.3986 1.1221 0.2128 0.076 Uiso 1 1 calc R . .
C92 C 0.4217(4) 1.1822(4) 0.1318(3) 0.0692(18) Uani 1 1 d . . .
H92 H 0.3687 1.2191 0.1307 0.083 Uiso 1 1 calc R . .
C93 C 0.4802(3) 1.1885(3) 0.0817(3) 0.0546(14) Uani 1 1 d . . .
C94 C 0.4710(4) 1.2429(4) 0.0261(3) 0.0721(18) Uani 1 1 d . . .
H94 H 0.4201 1.2818 0.0189 0.086 Uiso 1 1 calc R . .
C95 C 0.5352(4) 1.2390(4) -0.0167(3) 0.0721(18) Uani 1 1 d . . .
H95 H 0.5279 1.2768 -0.0531 0.087 Uiso 1 1 calc R . .
C96 C 0.6108(4) 1.1826(3) -0.0099(3) 0.0582(14) Uani 1 1 d . . .
H96 H 0.6535 1.1810 -0.0411 0.070 Uiso 1 1 calc R . .
C97 C 0.5392(3) 0.8483(3) 0.1646(2) 0.0502(13) Uani 1 1 d . . .
H97 H 0.5960 0.8411 0.1499 0.060 Uiso 1 1 calc R . .
C98 C 0.5065(4) 0.9412(4) 0.0723(3) 0.0736(18) Uani 1 1 d . . .
H98A H 0.5671 0.9285 0.0644 0.110 Uiso 1 1 calc R . .
H98B H 0.4867 1.0012 0.0697 0.110 Uiso 1 1 calc R . .
H98C H 0.4809 0.9229 0.0435 0.110 Uiso 1 1 calc R . .
C99 C 0.3974(4) 0.9161(5) 0.1517(3) 0.102(3) Uani 1 1 d . . .
H99A H 0.3916 0.8976 0.1943 0.153 Uiso 1 1 calc R . .
H99B H 0.3664 0.8869 0.1334 0.153 Uiso 1 1 calc R . .
H99C H 0.3754 0.9761 0.1417 0.153 Uiso 1 1 calc R . .
C100 C 0.7970(4) 0.4582(3) 0.2130(3) 0.0558(14) Uani 1 1 d . . .
H100 H 0.7784 0.4884 0.2437 0.067 Uiso 1 1 calc R . .
C101 C 0.7776(5) 0.3608(5) 0.1605(4) 0.116(3) Uani 1 1 d . . .
H10A H 0.8084 0.3926 0.1286 0.174 Uiso 1 1 calc R . .
H10B H 0.7270 0.3539 0.1464 0.174 Uiso 1 1 calc R . .
H10C H 0.8126 0.3061 0.1739 0.174 Uiso 1 1 calc R . .
C102 C 0.6845(4) 0.3871(4) 0.2494(3) 0.083(2) Uani 1 1 d . . .
H10D H 0.6717 0.4255 0.2768 0.125 Uiso 1 1 calc R . .
H10E H 0.6983 0.3298 0.2713 0.125 Uiso 1 1 calc R . .
H10F H 0.6360 0.3939 0.2276 0.125 Uiso 1 1 calc R . .
C103 C 0.8763(3) 1.0060(3) 0.2206(3) 0.0520(13) Uani 1 1 d . . .
H103 H 0.8478 0.9692 0.2479 0.062 Uiso 1 1 calc R . .
C104 C 0.9513(6) 1.1154(5) 0.2038(3) 0.114(3) Uani 1 1 d . . .
H10G H 0.9824 1.0884 0.1722 0.171 Uiso 1 1 calc R . .
H10H H 0.9904 1.1278 0.2269 0.171 Uiso 1 1 calc R . .
H10I H 0.9142 1.1671 0.1870 0.171 Uiso 1 1 calc R . .
C105 C 0.8875(5) 1.0668(4) 0.3028(3) 0.0792(19) Uani 1 1 d . . .
H10J H 0.8461 1.1177 0.3069 0.119 Uiso 1 1 calc R . .
H10K H 0.9395 1.0685 0.3177 0.119 Uiso 1 1 calc R . .
H10L H 0.8665 1.0184 0.3251 0.119 Uiso 1 1 calc R . .
C106 C 1.0472(3) 0.6135(3) 0.3671(2) 0.0476(12) Uani 1 1 d . . .
H106 H 1.0405 0.6253 0.3263 0.057 Uiso 1 1 calc R . .
C107 C 1.1795(4) 0.5235(4) 0.3447(3) 0.0755(19) Uani 1 1 d . . .
H10M H 1.1588 0.5340 0.3060 0.113 Uiso 1 1 calc R . .
H10N H 1.1950 0.4635 0.3594 0.113 Uiso 1 1 calc R . .
H10O H 1.2284 0.5481 0.3418 0.113 Uiso 1 1 calc R . .
C108 C 1.1296(5) 0.5418(5) 0.4452(3) 0.109(3) Uani 1 1 d . . .
H10P H 1.1610 0.5805 0.4528 0.164 Uiso 1 1 calc R . .
H10Q H 1.1620 0.4848 0.4548 0.164 Uiso 1 1 calc R . .
H10R H 1.0765 0.5469 0.4694 0.164 Uiso 1 1 calc R . .
N1 N 1.0924(2) 0.6392(2) 0.19770(17) 0.0402(9) Uani 1 1 d . . .
N2 N 0.9720(2) 0.7902(2) 0.14036(14) 0.0297(8) Uani 1 1 d . . .
N3 N 0.9755(2) 0.8179(2) 0.31913(15) 0.0352(8) Uani 1 1 d . . .
N4 N 0.9447(3) 0.8439(3) 0.44443(17) 0.0451(10) Uani 1 1 d . . .
N5 N 0.9570(2) 0.4985(2) 0.27574(15) 0.0339(8) Uani 1 1 d . . .
N6 N 1.0934(2) 0.4351(2) 0.18642(16) 0.0392(9) Uani 1 1 d . . .
N7 N 0.8604(2) 0.6839(2) 0.10352(14) 0.0303(8) Uani 1 1 d . . .
N8 N 0.7313(2) 0.8355(2) 0.05682(15) 0.0388(9) Uani 1 1 d . . .
N9 N 0.6897(2) 0.5319(2) 0.34760(17) 0.0427(10) Uani 1 1 d . . .
N10 N 0.7776(2) 0.6476(2) 0.38603(14) 0.0292(8) Uani 1 1 d . . .
N11 N 0.4819(2) 0.6062(3) 0.28607(17) 0.0448(10) Uani 1 1 d . . .
N12 N 0.6243(2) 0.6474(2) 0.19728(15) 0.0336(8) Uani 1 1 d . . .
N13 N 0.7559(2) 0.9199(2) 0.35926(16) 0.0383(9) Uani 1 1 d . . .
N14 N 0.6501(2) 0.8116(2) 0.33218(14) 0.0288(8) Uani 1 1 d . . .
N15 N 0.7080(2) 0.9710(2) 0.16271(15) 0.0326(8) Uani 1 1 d . . .
N16 N 0.7601(2) 1.0416(2) 0.03644(17) 0.0431(9) Uani 1 1 d . . .
N17 N 0.4837(3) 0.8979(3) 0.13089(19) 0.0543(11) Uani 1 1 d . . .
N18 N 0.7550(3) 0.4049(3) 0.2087(2) 0.0626(13) Uani 1 1 d . . .
N19 N 0.9029(3) 1.0608(3) 0.2410(2) 0.0576(12) Uani 1 1 d . . .
N20 N 1.1143(3) 0.5610(3) 0.3851(2) 0.0615(12) Uani 1 1 d . . .
O1 O 0.87937(17) 0.71322(18) 0.29977(12) 0.0323(7) Uani 1 1 d . . .
O2 O 0.83023(16) 0.83234(17) 0.20708(12) 0.0310(6) Uani 1 1 d . . .
O3 O 0.84594(17) 0.63729(18) 0.22028(11) 0.0322(6) Uani 1 1 d . . .
O4 O 0.70583(16) 0.75144(17) 0.23419(12) 0.0303(6) Uani 1 1 d . . .
O5 O 1.01528(18) 0.65451(19) 0.22747(13) 0.0411(8) Uani 1 1 d . . .
O6 O 0.92529(18) 0.85352(19) 0.10471(13) 0.0397(7) Uani 1 1 d . . .
O7 O 0.99293(19) 0.8181(2) 0.26232(13) 0.0422(8) Uani 1 1 d . . .
O8 O 0.89230(19) 0.8015(2) 0.43067(13) 0.0423(8) Uani 1 1 d . . .
O9 O 0.90347(19) 0.52094(19) 0.32021(13) 0.0420(8) Uani 1 1 d . . .
O10 O 1.0331(2) 0.4963(2) 0.16188(13) 0.0457(8) Uani 1 1 d . . .
O11 O 0.92767(19) 0.62249(19) 0.11498(13) 0.0416(8) Uani 1 1 d . . .
O12 O 0.73557(19) 0.81835(19) 0.11655(12) 0.0391(7) Uani 1 1 d . . .
O13 O 0.72275(19) 0.58526(19) 0.30266(13) 0.0385(7) Uani 1 1 d . . .
O14 O 0.80235(17) 0.70357(18) 0.40939(12) 0.0345(7) Uani 1 1 d . . .
O15 O 0.52376(19) 0.6568(2) 0.30244(13) 0.0444(8) Uani 1 1 d . . .
O16 O 0.68687(19) 0.6555(2) 0.15544(13) 0.0430(8) Uani 1 1 d . . .
O17 O 0.78847(18) 0.8801(2) 0.31377(13) 0.0407(8) Uani 1 1 d . . .
O18 O 0.60010(17) 0.75835(19) 0.33167(12) 0.0357(7) Uani 1 1 d . . .
O19 O 0.67505(18) 0.94373(19) 0.21725(13) 0.0422(8) Uani 1 1 d . . .
O20 O 0.81913(19) 0.9808(2) 0.06196(13) 0.0444(8) Uani 1 1 d . . .
O21 O 0.5223(2) 0.8102(2) 0.21433(15) 0.0496(8) Uani 1 1 d . . .
O22 O 0.8597(2) 0.4742(2) 0.18107(16) 0.0550(9) Uani 1 1 d . . .
O23 O 0.8854(2) 0.9984(2) 0.16885(16) 0.0529(9) Uani 1 1 d . . .
O24 O 0.9916(2) 0.6488(2) 0.39894(15) 0.0525(9) Uani 1 1 d . . .
N21 N 0.2823(5) 0.3694(5) 0.0742(4) 0.136(3) Uani 1 1 d . . .
C109 C 0.2285(4) 0.4200(5) 0.0590(3) 0.0771(19) Uani 1 1 d . . .
C110 C 0.1617(4) 0.4859(4) 0.0412(3) 0.0783(19) Uani 1 1 d . . .
H11A H 0.1208 0.4935 0.0748 0.117 Uiso 1 1 calc R . .
H11B H 0.1354 0.4730 0.0103 0.117 Uiso 1 1 calc R . .
H11C H 0.1824 0.5371 0.0263 0.117 Uiso 1 1 calc R . .
N22 N 0.4253(7) 0.9849(7) 0.3205(4) 0.150(4) Uani 1 1 d . . .
C111 C 0.4083(6) 0.9231(8) 0.3253(4) 0.107(3) Uani 1 1 d . . .
C112 C 0.3843(5) 0.8446(6) 0.3327(4) 0.113(3) Uani 1 1 d . . .
H11D H 0.3857 0.8169 0.3740 0.169 Uiso 1 1 calc R . .
H11E H 0.4231 0.8096 0.3085 0.169 Uiso 1 1 calc R . .
H11F H 0.3279 0.8539 0.3209 0.169 Uiso 1 1 calc R . .
O25 O 0.6837(7) 0.2008(8) 0.1737(5) 0.288(8) Uani 1 1 d . . .
C113 C 0.6245(12) 0.2169(11) 0.1997(6) 0.245(11) Uani 1 1 d . . .
H113 H 0.5834 0.2579 0.1789 0.294 Uiso 1 1 calc R . .
N24 N 0.6014(5) 0.1900(5) 0.2528(4) 0.101(2) Uani 1 1 d . . .
C114 C 0.6460(9) 0.1195(8) 0.2893(7) 0.228(9) Uani 1 1 d . . .
H11G H 0.6697 0.1374 0.3192 0.341 Uiso 1 1 calc R . .
H11H H 0.6908 0.0894 0.2656 0.341 Uiso 1 1 calc R . .
H11I H 0.6081 0.0829 0.3083 0.341 Uiso 1 1 calc R . .
C115 C 0.5230(7) 0.2276(8) 0.2791(5) 0.163(5) Uani 1 1 d . . .
H11J H 0.5325 0.2590 0.3072 0.244 Uiso 1 1 calc R . .
H11K H 0.4932 0.1842 0.2994 0.244 Uiso 1 1 calc R . .
H11L H 0.4898 0.2653 0.2487 0.244 Uiso 1 1 calc R . .
N25 N 0.2237(10) 0.7186(8) 0.3587(6) 0.204(6) Uani 1 1 d . . .
C116 C 0.2393(10) 0.7194(7) 0.3099(7) 0.141(5) Uani 1 1 d . . .
C117 C 0.2632(9) 0.7174(7) 0.2492(6) 0.178(6) Uani 1 1 d . . .
H11M H 0.3241 0.7064 0.2425 0.267 Uiso 1 1 calc R . .
H11N H 0.2396 0.7710 0.2253 0.267 Uiso 1 1 calc R . .
H11O H 0.2424 0.6733 0.2385 0.267 Uiso 1 1 calc R . .
N26 N 0.7915(4) 0.1282(5) 0.8754(3) 0.100(2) Uani 1 1 d . . .
C118 C 0.8421(5) 0.0760(5) 0.8975(3) 0.0760(19) Uani 1 1 d . . .
C119 C 0.9055(4) 0.0117(5) 0.9243(3) 0.082(2) Uani 1 1 d . . .
H11P H 0.8964 0.0061 0.9669 0.123 Uiso 1 1 calc R . .
H11Q H 0.9599 0.0256 0.9108 0.123 Uiso 1 1 calc R . .
H11R H 0.9038 -0.0408 0.9135 0.123 Uiso 1 1 calc R . .
N27 N 1.0473(12) 0.7292(10) -0.2787(8) 0.257(8) Uani 1 1 d U . .
C120 C 1.0284(16) 0.7682(14) -0.3249(11) 0.278(10) Uani 1 1 d U . .
C121 C 1.0031(13) 0.8229(12) -0.3782(9) 0.282(10) Uani 1 1 d U . .
H12A H 1.0437 0.8090 -0.4107 0.423 Uiso 1 1 calc R . .
H12B H 1.0001 0.8805 -0.3749 0.423 Uiso 1 1 calc R . .
H12C H 0.9483 0.8166 -0.3856 0.423 Uiso 1 1 calc R . .
C123 C 1.2683(9) 0.7908(9) -0.4134(9) 0.268(11) Uani 1 1 d D . .
H12D H 1.3054 0.7548 -0.3846 0.402 Uiso 1 1 calc R . .
H12E H 1.2280 0.8317 -0.3945 0.402 Uiso 1 1 calc R . .
H12F H 1.3010 0.8198 -0.4456 0.402 Uiso 1 1 calc R . .
C122 C 1.2226(14) 0.7390(18) -0.4369(17) 0.50(3) Uani 1 1 d D . .
N28 N 1.1976(15) 0.7244(17) -0.4762(11) 0.453(19) Uani 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 1.904(3) . ?
Mn1 O5 1.906(3) . ?
Mn1 O1 1.927(3) . ?
Mn1 N2 2.002(3) . ?
Mn1 O7 2.065(3) . ?
Mn1 O3 2.684(3) . ?
Mn1 Mn2 3.2298(9) . ?
Mn2 O1 1.884(3) . ?
Mn2 O13 1.906(3) . ?
Mn2 O3 1.926(3) . ?
Mn2 N10 2.028(3) . ?
Mn2 O9 2.074(3) . ?
Mn2 O4 2.774(3) . ?
Mn3 O12 1.895(3) . ?
Mn3 O3 1.898(3) . ?
Mn3 O4 1.922(3) . ?
Mn3 N7 2.008(3) . ?
Mn3 O16 2.079(3) . ?
Mn3 O2 2.685(3) . ?
Mn3 Mn4 3.2327(9) . ?
Mn4 O4 1.895(3) . ?
Mn4 O17 1.897(3) . ?
Mn4 O2 1.926(3) . ?
Mn4 N14 2.018(3) . ?
Mn4 O19 2.068(3) . ?
Mn4 O1 2.813(3) . ?
Mn5 O15 1.873(3) . ?
Mn5 O4 1.891(3) . ?
Mn5 O18 1.934(3) . ?
Mn5 N12 2.009(3) . ?
Mn5 O21 2.188(3) . ?
Mn5 O13 2.550(3) . ?
Mn6 O10 1.869(3) . ?
Mn6 O3 1.900(3) . ?
Mn6 O11 1.933(3) . ?
Mn6 N5 2.008(4) . ?
Mn6 O22 2.156(3) . ?
Mn6 O5 2.649(3) . ?
Mn7 O20 1.871(3) . ?
Mn7 O2 1.906(3) . ?
Mn7 O6 1.922(3) . ?
Mn7 N15 2.011(3) . ?
Mn7 O23 2.195(3) . ?
Mn7 O12 2.599(3) . ?
Mn8 O8 1.866(3) . ?
Mn8 O1 1.892(3) . ?
Mn8 O14 1.951(3) . ?
Mn8 N3 2.015(4) . ?
Mn8 O24 2.161(3) . ?
Mn8 O17 2.626(3) . ?
C1 N1 1.286(6) . ?
C1 C2 1.484(6) . ?
C1 C5 1.484(6) . ?
C2 N2 1.298(5) . ?
C2 C3 1.459(6) . ?
C3 C12 1.365(7) . ?
C3 C4 1.406(6) . ?
C4 C5 1.401(6) . ?
C4 C9 1.415(6) . ?
C5 C6 1.366(7) . ?
C6 C7 1.419(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.365(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(7) . ?
C10 C11 1.366(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N3 1.304(5) . ?
C13 C17 1.470(6) . ?
C13 C14 1.473(7) . ?
C14 N4 1.273(6) . ?
C14 C15 1.491(7) . ?
C15 C24 1.382(8) . ?
C15 C16 1.395(8) . ?
C16 C17 1.403(7) . ?
C16 C21 1.410(7) . ?
C17 C18 1.359(7) . ?
C18 C19 1.402(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.406(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.416(9) . ?
C22 C23 1.353(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.422(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N5 1.297(5) . ?
C25 C29 1.463(6) . ?
C25 C26 1.501(6) . ?
C26 N6 1.294(6) . ?
C26 C27 1.460(6) . ?
C27 C36 1.364(6) . ?
C27 C28 1.417(6) . ?
C28 C33 1.397(7) . ?
C28 C29 1.416(6) . ?
C29 C30 1.376(6) . ?
C30 C31 1.418(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.407(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.401(7) . ?
C34 C35 1.365(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.431(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N7 1.298(5) . ?
C37 C41 1.467(6) . ?
C37 C38 1.481(6) . ?
C38 N8 1.290(6) . ?
C38 C39 1.477(6) . ?
C39 C48 1.375(7) . ?
C39 C40 1.401(7) . ?
C40 C45 1.403(6) . ?
C40 C41 1.416(6) . ?
C41 C42 1.359(7) . ?
C42 C43 1.413(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.353(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.412(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(7) . ?
C46 C47 1.386(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.412(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 N9 1.294(6) . ?
C49 C53 1.473(6) . ?
C49 C50 1.477(6) . ?
C50 N10 1.295(5) . ?
C50 C51 1.473(6) . ?
C51 C60 1.374(6) . ?
C51 C52 1.410(6) . ?
C52 C57 1.396(6) . ?
C52 C53 1.401(7) . ?
C53 C54 1.385(7) . ?
C54 C55 1.415(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.364(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.416(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.417(8) . ?
C58 C59 1.364(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.408(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 N11 1.282(6) . ?
C61 C65 1.472(6) . ?
C61 C62 1.492(6) . ?
C62 N12 1.288(5) . ?
C62 C63 1.478(6) . ?
C63 C72 1.364(7) . ?
C63 C64 1.407(7) . ?
C64 C69 1.391(7) . ?
C64 C65 1.408(7) . ?
C65 C66 1.393(7) . ?
C66 C67 1.428(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.362(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.407(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.413(8) . ?
C70 C71 1.379(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.407(7) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 N13 1.271(5) . ?
C73 C77 1.474(6) . ?
C73 C74 1.483(6) . ?
C74 N14 1.300(5) . ?
C74 C75 1.463(6) . ?
C75 C84 1.372(6) . ?
C75 C76 1.400(6) . ?
C76 C81 1.402(6) . ?
C76 C77 1.409(6) . ?
C77 C78 1.376(6) . ?
C78 C79 1.414(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.353(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.426(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.401(8) . ?
C82 C83 1.377(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.410(7) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 N15 1.285(6) . ?
C85 C89 1.465(6) . ?
C85 C86 1.496(6) . ?
C86 N16 1.285(6) . ?
C86 C87 1.465(6) . ?
C87 C96 1.384(7) . ?
C87 C88 1.400(7) . ?
C88 C93 1.397(7) . ?
C88 C89 1.416(7) . ?
C89 C90 1.383(7) . ?
C90 C91 1.426(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.348(9) . ?
C91 H91 0.9500 . ?
C92 C93 1.426(8) . ?
C92 H92 0.9500 . ?
C93 C94 1.425(8) . ?
C94 C95 1.367(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.390(8) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 O21 1.234(6) . ?
C97 N17 1.311(7) . ?
C97 H97 0.9500 . ?
C98 N17 1.456(7) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 N17 1.434(8) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 O22 1.246(6) . ?
C100 N18 1.284(6) . ?
C100 H100 0.9500 . ?
C101 N18 1.450(8) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 N18 1.455(7) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 O23 1.237(6) . ?
C103 N19 1.308(6) . ?
C103 H103 0.9500 . ?
C104 N19 1.435(8) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 N19 1.462(7) . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 O24 1.235(6) . ?
C106 N20 1.305(6) . ?
C106 H106 0.9500 . ?
C107 N20 1.464(7) . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 N20 1.421(8) . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
N1 O5 1.372(4) . ?
N2 O6 1.355(4) . ?
N3 O7 1.327(4) . ?
N4 O8 1.353(5) . ?
N5 O9 1.340(4) . ?
N6 O10 1.345(5) . ?
N7 O11 1.345(4) . ?
N8 O12 1.377(4) . ?
N9 O13 1.373(5) . ?
N10 O14 1.350(4) . ?
N11 O15 1.358(5) . ?
N12 O16 1.341(4) . ?
N13 O17 1.370(4) . ?
N14 O18 1.359(4) . ?
N15 O19 1.352(4) . ?
N16 O20 1.337(5) . ?
N21 C109 1.118(9) . ?
C109 C110 1.408(9) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
N22 C111 1.119(12) . ?
C111 C112 1.437(13) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
O25 C113 1.095(16) . ?
C113 N24 1.272(14) . ?
C113 H113 0.9500 . ?
N24 C114 1.417(13) . ?
N24 C115 1.432(11) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
N25 C116 1.140(15) . ?
C116 C117 1.434(17) . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
N26 C118 1.149(9) . ?
C118 C119 1.422(10) . ?
C119 H11P 0.9800 . ?
C119 H11Q 0.9800 . ?
C119 H11R 0.9800 . ?
N27 C120 1.18(2) . ?
C120 C121 1.43(2) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C123 C122 1.508(10) . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C122 N28 1.152(10) . ?

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
O2 Mn1 O5 161.18(13) . . ?
O2 Mn1 O1 89.19(12) . . ?
O5 Mn1 O1 92.30(13) . . ?
O2 Mn1 N2 87.00(13) . . ?
O5 Mn1 N2 89.07(13) . . ?
O1 Mn1 N2 172.03(13) . . ?
O2 Mn1 O7 101.82(13) . . ?
O5 Mn1 O7 96.96(14) . . ?
O1 Mn1 O7 89.29(11) . . ?
N2 Mn1 O7 98.34(13) . . ?
O2 Mn1 O3 86.26(10) . . ?
O5 Mn1 O3 76.92(11) . . ?
O1 Mn1 O3 68.22(10) . . ?
N2 Mn1 O3 104.51(11) . . ?
O7 Mn1 O3 156.15(11) . . ?
O2 Mn1 Mn2 87.09(8) . . ?
O5 Mn1 Mn2 84.40(9) . . ?
O1 Mn1 Mn2 31.67(8) . . ?
N2 Mn1 Mn2 140.95(10) . . ?
O7 Mn1 Mn2 120.65(8) . . ?
O3 Mn1 Mn2 36.56(6) . . ?
O1 Mn2 O13 159.12(14) . . ?
O1 Mn2 O3 88.56(12) . . ?
O13 Mn2 O3 93.12(12) . . ?
O1 Mn2 N10 86.24(12) . . ?
O13 Mn2 N10 88.76(13) . . ?
O3 Mn2 N10 170.04(13) . . ?
O1 Mn2 O9 103.47(13) . . ?
O13 Mn2 O9 97.36(14) . . ?
O3 Mn2 O9 89.75(12) . . ?
N10 Mn2 O9 99.72(13) . . ?
O1 Mn2 O4 88.27(11) . . ?
O13 Mn2 O4 73.37(11) . . ?
O3 Mn2 O4 66.87(10) . . ?
N10 Mn2 O4 104.44(11) . . ?
O9 Mn2 O4 153.78(10) . . ?
O1 Mn2 Mn1 32.46(8) . . ?
O13 Mn2 Mn1 143.38(9) . . ?
O3 Mn2 Mn1 56.10(9) . . ?
N10 Mn2 Mn1 118.25(9) . . ?
O9 Mn2 Mn1 101.37(9) . . ?
O4 Mn2 Mn1 76.01(6) . . ?
O12 Mn3 O3 159.60(13) . . ?
O12 Mn3 O4 93.17(12) . . ?
O3 Mn3 O4 89.31(12) . . ?
O12 Mn3 N7 88.91(13) . . ?
O3 Mn3 N7 86.50(13) . . ?
O4 Mn3 N7 173.17(13) . . ?
O12 Mn3 O16 96.23(14) . . ?
O3 Mn3 O16 104.07(13) . . ?
O4 Mn3 O16 88.67(11) . . ?
N7 Mn3 O16 97.57(12) . . ?
O12 Mn3 O2 75.82(11) . . ?
O3 Mn3 O2 86.35(11) . . ?
O4 Mn3 O2 68.40(10) . . ?
N7 Mn3 O2 105.91(11) . . ?
O16 Mn3 O2 154.90(10) . . ?
O12 Mn3 Mn4 83.67(9) . . ?
O3 Mn3 Mn4 87.88(8) . . ?
O4 Mn3 Mn4 31.87(8) . . ?
N7 Mn3 Mn4 142.35(10) . . ?
O16 Mn3 Mn4 119.88(8) . . ?
O2 Mn3 Mn4 36.53(6) . . ?
O4 Mn4 O17 159.00(14) . . ?
O4 Mn4 O2 88.44(12) . . ?
O17 Mn4 O2 92.09(12) . . ?
O4 Mn4 N14 86.59(12) . . ?
O17 Mn4 N14 88.97(13) . . ?
O2 Mn4 N14 168.75(13) . . ?
O4 Mn4 O19 103.17(13) . . ?
O17 Mn4 O19 97.83(14) . . ?
O2 Mn4 O19 90.06(12) . . ?
N14 Mn4 O19 100.89(13) . . ?
O4 Mn4 O1 86.93(10) . . ?
O17 Mn4 O1 74.18(11) . . ?
O2 Mn4 O1 66.09(10) . . ?
N14 Mn4 O1 103.53(11) . . ?
O19 Mn4 O1 154.07(10) . . ?
O4 Mn4 Mn3 32.39(8) . . ?
O17 Mn4 Mn3 142.89(9) . . ?
O2 Mn4 Mn3 56.06(8) . . ?
N14 Mn4 Mn3 118.54(9) . . ?
O19 Mn4 Mn3 100.42(9) . . ?
O1 Mn4 Mn3 75.32(6) . . ?
O15 Mn5 O4 171.07(14) . . ?
O15 Mn5 O18 86.08(12) . . ?
O4 Mn5 O18 89.85(11) . . ?
O15 Mn5 N12 92.51(13) . . ?
O4 Mn5 N12 90.84(12) . . ?
O18 Mn5 N12 174.84(15) . . ?
O15 Mn5 O21 92.29(14) . . ?
O4 Mn5 O21 96.03(13) . . ?
O18 Mn5 O21 95.77(13) . . ?
N12 Mn5 O21 89.23(14) . . ?
O15 Mn5 O13 92.91(13) . . ?
O4 Mn5 O13 79.40(11) . . ?
O18 Mn5 O13 93.65(12) . . ?
N12 Mn5 O13 81.46(12) . . ?
O21 Mn5 O13 169.53(11) . . ?
O10 Mn6 O3 168.02(14) . . ?
O10 Mn6 O11 84.65(13) . . ?
O3 Mn6 O11 89.24(12) . . ?
O10 Mn6 N5 92.74(14) . . ?
O3 Mn6 N5 91.60(13) . . ?
O11 Mn6 N5 170.40(15) . . ?
O10 Mn6 O22 94.00(15) . . ?
O3 Mn6 O22 96.78(13) . . ?
O11 Mn6 O22 94.87(14) . . ?
N5 Mn6 O22 94.53(15) . . ?
O10 Mn6 O5 92.17(12) . . ?
O3 Mn6 O5 77.89(11) . . ?
O11 Mn6 O5 93.47(12) . . ?
N5 Mn6 O5 77.37(12) . . ?
O22 Mn6 O5 170.04(12) . . ?
O20 Mn7 O2 169.19(14) . . ?
O20 Mn7 O6 84.31(13) . . ?
O2 Mn7 O6 89.67(12) . . ?
O20 Mn7 N15 92.30(14) . . ?
O2 Mn7 N15 92.01(13) . . ?
O6 Mn7 N15 169.36(14) . . ?
O20 Mn7 O23 93.31(14) . . ?
O2 Mn7 O23 96.19(13) . . ?
O6 Mn7 O23 95.15(14) . . ?
N15 Mn7 O23 95.11(14) . . ?
O20 Mn7 O12 93.39(12) . . ?
O2 Mn7 O12 77.87(11) . . ?
O6 Mn7 O12 92.52(12) . . ?
N15 Mn7 O12 77.58(12) . . ?
O23 Mn7 O12 170.28(12) . . ?
O8 Mn8 O1 171.14(14) . . ?
O8 Mn8 O14 86.97(12) . . ?
O1 Mn8 O14 89.64(11) . . ?
O8 Mn8 N3 91.63(14) . . ?
O1 Mn8 N3 90.52(13) . . ?
O14 Mn8 N3 171.47(14) . . ?
O8 Mn8 O24 92.09(14) . . ?
O1 Mn8 O24 96.39(13) . . ?
O14 Mn8 O24 95.69(13) . . ?
N3 Mn8 O24 92.77(14) . . ?
O8 Mn8 O17 92.73(12) . . ?
O1 Mn8 O17 79.13(11) . . ?
O14 Mn8 O17 90.84(11) . . ?
N3 Mn8 O17 80.82(12) . . ?
O24 Mn8 O17 172.08(12) . . ?
N1 C1 C2 129.7(4) . . ?
N1 C1 C5 123.7(4) . . ?
C2 C1 C5 106.2(4) . . ?
N2 C2 C3 128.9(4) . . ?
N2 C2 C1 122.9(4) . . ?
C3 C2 C1 108.1(3) . . ?
C12 C3 C4 119.3(4) . . ?
C12 C3 C2 135.0(4) . . ?
C4 C3 C2 105.7(4) . . ?
C5 C4 C3 114.0(4) . . ?
C5 C4 C9 123.2(4) . . ?
C3 C4 C9 122.8(4) . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 C1 134.0(5) . . ?
C4 C5 C1 105.8(4) . . ?
C5 C6 C7 117.0(5) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
C8 C7 C6 123.9(5) . . ?
C8 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C4 116.1(4) . . ?
C10 C9 C8 128.1(5) . . ?
C4 C9 C8 115.8(5) . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 122.1(5) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C3 C12 C11 118.7(5) . . ?
C3 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N3 C13 C17 128.3(4) . . ?
N3 C13 C14 123.0(4) . . ?
C17 C13 C14 108.7(4) . . ?
N4 C14 C13 131.4(4) . . ?
N4 C14 C15 123.4(5) . . ?
C13 C14 C15 105.0(4) . . ?
C24 C15 C16 118.7(5) . . ?
C24 C15 C14 133.9(6) . . ?
C16 C15 C14 107.4(4) . . ?
C15 C16 C17 113.0(4) . . ?
C15 C16 C21 123.9(5) . . ?
C17 C16 C21 123.2(5) . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 C13 134.7(5) . . ?
C16 C17 C13 105.9(4) . . ?
C17 C18 C19 118.9(5) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 121.7(6) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 121.3(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 115.4(5) . . ?
C20 C21 C22 128.2(6) . . ?
C16 C21 C22 116.3(6) . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 123.8(6) . . ?
C22 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C15 C24 C23 117.6(7) . . ?
C15 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
N5 C25 C29 129.7(4) . . ?
N5 C25 C26 123.3(4) . . ?
C29 C25 C26 107.0(4) . . ?
N6 C26 C27 123.1(4) . . ?
N6 C26 C25 130.0(4) . . ?
C27 C26 C25 106.9(4) . . ?
C36 C27 C28 118.9(4) . . ?
C36 C27 C26 134.2(5) . . ?
C28 C27 C26 106.9(4) . . ?
C33 C28 C29 124.0(4) . . ?
C33 C28 C27 123.5(4) . . ?
C29 C28 C27 112.5(4) . . ?
C30 C29 C28 118.9(4) . . ?
C30 C29 C25 134.4(4) . . ?
C28 C29 C25 106.7(4) . . ?
C29 C30 C31 117.4(5) . . ?
C29 C30 H30 121.3 . . ?
C31 C30 H30 121.3 . . ?
C32 C31 C30 123.3(5) . . ?
C32 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C31 C32 C33 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C34 116.7(5) . . ?
C28 C33 C32 115.9(5) . . ?
C34 C33 C32 127.4(5) . . ?
C35 C34 C33 120.2(5) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 123.0(5) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C27 C36 C35 117.7(5) . . ?
C27 C36 H36 121.1 . . ?
C35 C36 H36 121.1 . . ?
N7 C37 C41 129.1(4) . . ?
N7 C37 C38 123.0(4) . . ?
C41 C37 C38 107.9(4) . . ?
N8 C38 C39 123.4(4) . . ?
N8 C38 C37 130.2(4) . . ?
C39 C38 C37 106.2(4) . . ?
C48 C39 C40 119.2(4) . . ?
C48 C39 C38 133.7(5) . . ?
C40 C39 C38 107.1(4) . . ?
C39 C40 C45 124.3(4) . . ?
C39 C40 C41 112.7(4) . . ?
C45 C40 C41 123.0(4) . . ?
C42 C41 C40 119.3(4) . . ?
C42 C41 C37 134.6(4) . . ?
C40 C41 C37 106.1(4) . . ?
C41 C42 C43 117.8(5) . . ?
C41 C42 H42 121.1 . . ?
C43 C42 H42 121.1 . . ?
C44 C43 C42 123.6(5) . . ?
C44 C43 H43 118.2 . . ?
C42 C43 H43 118.2 . . ?
C43 C44 C45 120.2(5) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C40 115.5(5) . . ?
C46 C45 C44 128.4(5) . . ?
C40 C45 C44 116.1(5) . . ?
C47 C46 C45 120.6(5) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 122.7(5) . . ?
C46 C47 H47 118.6 . . ?
C48 C47 H47 118.6 . . ?
C39 C48 C47 117.6(5) . . ?
C39 C48 H48 121.2 . . ?
C47 C48 H48 121.2 . . ?
N9 C49 C53 123.5(4) . . ?
N9 C49 C50 129.3(4) . . ?
C53 C49 C50 106.8(4) . . ?
N10 C50 C51 129.4(4) . . ?
N10 C50 C49 123.5(4) . . ?
C51 C50 C49 107.0(3) . . ?
C60 C51 C52 119.0(4) . . ?
C60 C51 C50 134.9(4) . . ?
C52 C51 C50 106.1(4) . . ?
C57 C52 C53 123.5(5) . . ?
C57 C52 C51 123.6(5) . . ?
C53 C52 C51 112.9(4) . . ?
C54 C53 C52 119.8(5) . . ?
C54 C53 C49 133.6(5) . . ?
C52 C53 C49 106.5(4) . . ?
C53 C54 C55 117.1(6) . . ?
C53 C54 H54 121.4 . . ?
C55 C54 H54 121.4 . . ?
C56 C55 C54 122.9(6) . . ?
C56 C55 H55 118.6 . . ?
C54 C55 H55 118.6 . . ?
C55 C56 C57 120.9(5) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C52 C57 C56 115.8(5) . . ?
C52 C57 C58 116.0(5) . . ?
C56 C57 C58 128.2(5) . . ?
C59 C58 C57 120.3(5) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C58 C59 C60 123.1(5) . . ?
C58 C59 H59 118.4 . . ?
C60 C59 H59 118.4 . . ?
C51 C60 C59 118.0(5) . . ?
C51 C60 H60 121.0 . . ?
C59 C60 H60 121.0 . . ?
N11 C61 C65 123.2(4) . . ?
N11 C61 C62 130.4(4) . . ?
C65 C61 C62 106.3(4) . . ?
N12 C62 C63 128.9(4) . . ?
N12 C62 C61 123.8(4) . . ?
C63 C62 C61 107.3(4) . . ?
C72 C63 C64 119.5(4) . . ?
C72 C63 C62 134.1(4) . . ?
C64 C63 C62 106.4(4) . . ?
C69 C64 C63 123.8(5) . . ?
C69 C64 C65 123.4(5) . . ?
C63 C64 C65 112.8(4) . . ?
C66 C65 C64 119.5(5) . . ?
C66 C65 C61 133.2(5) . . ?
C64 C65 C61 107.3(4) . . ?
C65 C66 C67 116.2(6) . . ?
C65 C66 H66 121.9 . . ?
C67 C66 H66 121.9 . . ?
C68 C67 C66 124.0(6) . . ?
C68 C67 H67 118.0 . . ?
C66 C67 H67 118.0 . . ?
C67 C68 C69 119.9(5) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C64 C69 C68 117.0(6) . . ?
C64 C69 C70 115.6(5) . . ?
C68 C69 C70 127.4(5) . . ?
C71 C70 C69 120.6(5) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C70 C71 C72 122.4(6) . . ?
C70 C71 H71 118.8 . . ?
C72 C71 H71 118.8 . . ?
C63 C72 C71 118.0(5) . . ?
C63 C72 H72 121.0 . . ?
C71 C72 H72 121.0 . . ?
N13 C73 C77 123.4(4) . . ?
N13 C73 C74 130.0(4) . . ?
C77 C73 C74 106.2(4) . . ?
N14 C74 C75 129.5(4) . . ?
N14 C74 C73 123.0(4) . . ?
C75 C74 C73 107.6(3) . . ?
C84 C75 C76 118.4(4) . . ?
C84 C75 C74 135.0(4) . . ?
C76 C75 C74 106.6(4) . . ?
C75 C76 C81 124.2(4) . . ?
C75 C76 C77 112.8(4) . . ?
C81 C76 C77 123.0(4) . . ?
C78 C77 C76 119.6(5) . . ?
C78 C77 C73 133.7(5) . . ?
C76 C77 C73 106.6(4) . . ?
C77 C78 C79 117.6(5) . . ?
C77 C78 H78 121.2 . . ?
C79 C78 H78 121.2 . . ?
C80 C79 C78 123.3(5) . . ?
C80 C79 H79 118.3 . . ?
C78 C79 H79 118.3 . . ?
C79 C80 C81 120.4(5) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C82 C81 C76 115.7(5) . . ?
C82 C81 C80 128.3(5) . . ?
C76 C81 C80 116.0(5) . . ?
C83 C82 C81 121.1(5) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C82 C83 C84 121.6(5) . . ?
C82 C83 H83 119.2 . . ?
C84 C83 H83 119.2 . . ?
C75 C84 C83 119.0(5) . . ?
C75 C84 H84 120.5 . . ?
C83 C84 H84 120.5 . . ?
N15 C85 C89 129.4(4) . . ?
N15 C85 C86 123.4(4) . . ?
C89 C85 C86 107.2(4) . . ?
N16 C86 C87 123.3(4) . . ?
N16 C86 C85 130.3(4) . . ?
C87 C86 C85 106.4(4) . . ?
C96 C87 C88 118.6(5) . . ?
C96 C87 C86 133.9(5) . . ?
C88 C87 C86 107.5(4) . . ?
C93 C88 C87 124.2(5) . . ?
C93 C88 C89 123.3(5) . . ?
C87 C88 C89 112.5(4) . . ?
C90 C89 C88 120.0(4) . . ?
C90 C89 C85 133.5(5) . . ?
C88 C89 C85 106.5(4) . . ?
C89 C90 C91 116.5(5) . . ?
C89 C90 H90 121.8 . . ?
C91 C90 H90 121.8 . . ?
C92 C91 C90 123.5(6) . . ?
C92 C91 H91 118.2 . . ?
C90 C91 H91 118.2 . . ?
C91 C92 C93 121.2(5) . . ?
C91 C92 H92 119.4 . . ?
C93 C92 H92 119.4 . . ?
C88 C93 C94 115.5(5) . . ?
C88 C93 C92 115.5(5) . . ?
C94 C93 C92 129.0(5) . . ?
C95 C94 C93 120.0(5) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 123.4(6) . . ?
C94 C95 H95 118.3 . . ?
C96 C95 H95 118.3 . . ?
C87 C96 C95 118.3(6) . . ?
C87 C96 H96 120.9 . . ?
C95 C96 H96 120.9 . . ?
O21 C97 N17 124.2(5) . . ?
O21 C97 H97 117.9 . . ?
N17 C97 H97 117.9 . . ?
N17 C98 H98A 109.5 . . ?
N17 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N17 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N17 C99 H99A 109.5 . . ?
N17 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N17 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O22 C100 N18 126.6(5) . . ?
O22 C100 H100 116.7 . . ?
N18 C100 H100 116.7 . . ?
N18 C101 H10A 109.5 . . ?
N18 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
N18 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N18 C102 H10D 109.5 . . ?
N18 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N18 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
O23 C103 N19 125.3(5) . . ?
O23 C103 H103 117.3 . . ?
N19 C103 H103 117.3 . . ?
N19 C104 H10G 109.5 . . ?
N19 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
N19 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
N19 C105 H10J 109.5 . . ?
N19 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
N19 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
O24 C106 N20 125.0(5) . . ?
O24 C106 H106 117.5 . . ?
N20 C106 H106 117.5 . . ?
N20 C107 H10M 109.5 . . ?
N20 C107 H10N 109.5 . . ?
H10M C107 H10N 109.5 . . ?
N20 C107 H10O 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
N20 C108 H10P 109.5 . . ?
N20 C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
N20 C108 H10R 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
C1 N1 O5 116.4(4) . . ?
C2 N2 O6 114.7(3) . . ?
C2 N2 Mn1 124.5(3) . . ?
O6 N2 Mn1 120.7(2) . . ?
C13 N3 O7 117.4(4) . . ?
C13 N3 Mn8 122.1(3) . . ?
O7 N3 Mn8 120.4(2) . . ?
C14 N4 O8 117.8(4) . . ?
C25 N5 O9 117.9(3) . . ?
C25 N5 Mn6 122.8(3) . . ?
O9 N5 Mn6 119.3(3) . . ?
C26 N6 O10 118.8(4) . . ?
C37 N7 O11 115.3(3) . . ?
C37 N7 Mn3 123.6(3) . . ?
O11 N7 Mn3 121.1(2) . . ?
C38 N8 O12 115.8(4) . . ?
C49 N9 O13 116.3(3) . . ?
C50 N10 O14 116.6(3) . . ?
C50 N10 Mn2 122.0(3) . . ?
O14 N10 Mn2 121.4(2) . . ?
C61 N11 O15 118.4(4) . . ?
C62 N12 O16 117.8(3) . . ?
C62 N12 Mn5 122.4(3) . . ?
O16 N12 Mn5 119.7(2) . . ?
C73 N13 O17 116.8(3) . . ?
C74 N14 O18 115.3(3) . . ?
C74 N14 Mn4 123.9(3) . . ?
O18 N14 Mn4 120.7(2) . . ?
C85 N15 O19 118.4(3) . . ?
C85 N15 Mn7 122.7(3) . . ?
O19 N15 Mn7 118.8(3) . . ?
C86 N16 O20 118.5(4) . . ?
C97 N17 C99 121.0(5) . . ?
C97 N17 C98 122.3(5) . . ?
C99 N17 C98 116.7(5) . . ?
C100 N18 C101 119.0(5) . . ?
C100 N18 C102 123.3(5) . . ?
C101 N18 C102 117.7(5) . . ?
C103 N19 C104 121.2(5) . . ?
C103 N19 C105 121.6(5) . . ?
C104 N19 C105 117.2(5) . . ?
C106 N20 C108 120.7(5) . . ?
C106 N20 C107 122.4(5) . . ?
C108 N20 C107 116.8(5) . . ?
Mn2 O1 Mn8 122.94(14) . . ?
Mn2 O1 Mn1 115.87(14) . . ?
Mn8 O1 Mn1 121.17(14) . . ?
Mn2 O1 Mn4 87.52(10) . . ?
Mn8 O1 Mn4 97.40(11) . . ?
Mn1 O1 Mn4 85.96(10) . . ?
Mn1 O2 Mn7 121.03(13) . . ?
Mn1 O2 Mn4 118.76(14) . . ?
Mn7 O2 Mn4 119.96(14) . . ?
Mn1 O2 Mn3 88.91(10) . . ?
Mn7 O2 Mn3 98.61(11) . . ?
Mn4 O2 Mn3 87.41(10) . . ?
Mn3 O3 Mn6 121.89(14) . . ?
Mn3 O3 Mn2 117.57(14) . . ?
Mn6 O3 Mn2 120.20(15) . . ?
Mn3 O3 Mn1 89.06(11) . . ?
Mn6 O3 Mn1 99.11(11) . . ?
Mn2 O3 Mn1 87.34(10) . . ?
Mn5 O4 Mn4 122.55(14) . . ?
Mn5 O4 Mn3 121.64(14) . . ?
Mn4 O4 Mn3 115.75(13) . . ?
Mn5 O4 Mn2 97.26(11) . . ?
Mn4 O4 Mn2 88.47(10) . . ?
Mn3 O4 Mn2 86.24(10) . . ?
N1 O5 Mn1 131.1(3) . . ?
N1 O5 Mn6 103.5(2) . . ?
Mn1 O5 Mn6 100.14(12) . . ?
N2 O6 Mn7 119.0(2) . . ?
N3 O7 Mn1 118.2(2) . . ?
N4 O8 Mn8 131.8(3) . . ?
N5 O9 Mn2 117.7(2) . . ?
N6 O10 Mn6 132.4(3) . . ?
N7 O11 Mn6 118.7(2) . . ?
N8 O12 Mn3 130.7(3) . . ?
N8 O12 Mn7 106.1(2) . . ?
Mn3 O12 Mn7 101.89(12) . . ?
N9 O13 Mn2 127.3(3) . . ?
N9 O13 Mn5 110.4(2) . . ?
Mn2 O13 Mn5 104.70(13) . . ?
N10 O14 Mn8 117.1(2) . . ?
N11 O15 Mn5 131.8(3) . . ?
N12 O16 Mn3 118.1(2) . . ?
N13 O17 Mn4 131.0(2) . . ?
N13 O17 Mn8 101.0(2) . . ?
Mn4 O17 Mn8 103.75(13) . . ?
N14 O18 Mn5 118.6(2) . . ?
N15 O19 Mn4 118.3(2) . . ?
N16 O20 Mn7 132.7(3) . . ?
C97 O21 Mn5 124.3(3) . . ?
C100 O22 Mn6 125.8(3) . . ?
C103 O23 Mn7 122.2(3) . . ?
C106 O24 Mn8 123.8(3) . . ?
N21 C109 C110 177.5(9) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N22 C111 C112 178.1(11) . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
O25 C113 N24 131(2) . . ?
O25 C113 H113 114.5 . . ?
N24 C113 H113 114.5 . . ?
C113 N24 C114 124.6(13) . . ?
C113 N24 C115 120.7(13) . . ?
C114 N24 C115 114.6(10) . . ?
N24 C114 H11G 109.5 . . ?
N24 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
N24 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
N24 C115 H11J 109.5 . . ?
N24 C115 H11K 109.5 . . ?
H11J C115 H11K 109.5 . . ?
N24 C115 H11L 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
N25 C116 C117 176.8(19) . . ?
C116 C117 H11M 109.5 . . ?
C116 C117 H11N 109.5 . . ?
H11M C117 H11N 109.5 . . ?
C116 C117 H11O 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
N26 C118 C119 179.3(9) . . ?
C118 C119 H11P 109.5 . . ?
C118 C119 H11Q 109.5 . . ?
H11P C119 H11Q 109.5 . . ?
C118 C119 H11R 109.5 . . ?
H11P C119 H11R 109.5 . . ?
H11Q C119 H11R 109.5 . . ?
N27 C120 C121 174(3) . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C122 C123 H12D 109.5 . . ?
C122 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C122 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
N28 C122 C123 149(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Mn1 Mn2 O1 -93.18(19) . . . . ?
O5 Mn1 Mn2 O1 103.6(2) . . . . ?
N2 Mn1 Mn2 O1 -174.8(2) . . . . ?
O7 Mn1 Mn2 O1 8.8(2) . . . . ?
O3 Mn1 Mn2 O1 179.2(2) . . . . ?
O2 Mn1 Mn2 O13 50.24(19) . . . . ?
O5 Mn1 Mn2 O13 -112.95(19) . . . . ?
O1 Mn1 Mn2 O13 143.4(2) . . . . ?
N2 Mn1 Mn2 O13 -31.4(2) . . . . ?
O7 Mn1 Mn2 O13 152.3(2) . . . . ?
O3 Mn1 Mn2 O13 -37.40(19) . . . . ?
O2 Mn1 Mn2 O3 87.64(13) . . . . ?
O5 Mn1 Mn2 O3 -75.55(14) . . . . ?
O1 Mn1 Mn2 O3 -179.2(2) . . . . ?
N2 Mn1 Mn2 O3 6.02(19) . . . . ?
O7 Mn1 Mn2 O3 -170.33(15) . . . . ?
O2 Mn1 Mn2 N10 -82.76(14) . . . . ?
O5 Mn1 Mn2 N10 114.05(15) . . . . ?
O1 Mn1 Mn2 N10 10.4(2) . . . . ?
N2 Mn1 Mn2 N10 -164.39(19) . . . . ?
O7 Mn1 Mn2 N10 19.27(16) . . . . ?
O3 Mn1 Mn2 N10 -170.40(15) . . . . ?
O2 Mn1 Mn2 O9 169.56(12) . . . . ?
O5 Mn1 Mn2 O9 6.37(13) . . . . ?
O1 Mn1 Mn2 O9 -97.26(19) . . . . ?
N2 Mn1 Mn2 O9 87.94(18) . . . . ?
O7 Mn1 Mn2 O9 -88.41(14) . . . . ?
O3 Mn1 Mn2 O9 81.92(13) . . . . ?
O2 Mn1 Mn2 O4 16.32(10) . . . . ?
O5 Mn1 Mn2 O4 -146.87(11) . . . . ?
O1 Mn1 Mn2 O4 109.50(18) . . . . ?
N2 Mn1 Mn2 O4 -65.31(17) . . . . ?
O7 Mn1 Mn2 O4 118.35(13) . . . . ?
O3 Mn1 Mn2 O4 -71.32(12) . . . . ?
O12 Mn3 Mn4 O4 106.49(19) . . . . ?
O3 Mn3 Mn4 O4 -92.11(19) . . . . ?
N7 Mn3 Mn4 O4 -173.6(2) . . . . ?
O16 Mn3 Mn4 O4 12.9(2) . . . . ?
O2 Mn3 Mn4 O4 -178.8(2) . . . . ?
O12 Mn3 Mn4 O17 -109.9(2) . . . . ?
O3 Mn3 Mn4 O17 51.50(19) . . . . ?
O4 Mn3 Mn4 O17 143.6(2) . . . . ?
N7 Mn3 Mn4 O17 -30.0(2) . . . . ?
O16 Mn3 Mn4 O17 156.5(2) . . . . ?
O2 Mn3 Mn4 O17 -35.2(2) . . . . ?
O12 Mn3 Mn4 O2 -74.67(14) . . . . ?
O3 Mn3 Mn4 O2 86.73(13) . . . . ?
O4 Mn3 Mn4 O2 178.8(2) . . . . ?
N7 Mn3 Mn4 O2 5.24(19) . . . . ?
O16 Mn3 Mn4 O2 -168.24(15) . . . . ?
O12 Mn3 Mn4 N14 116.88(15) . . . . ?
O3 Mn3 Mn4 N14 -81.72(14) . . . . ?
O4 Mn3 Mn4 N14 10.4(2) . . . . ?
N7 Mn3 Mn4 N14 -163.2(2) . . . . ?
O16 Mn3 Mn4 N14 23.31(16) . . . . ?
O2 Mn3 Mn4 N14 -168.45(15) . . . . ?
O12 Mn3 Mn4 O19 8.29(13) . . . . ?
O3 Mn3 Mn4 O19 169.69(12) . . . . ?
O4 Mn3 Mn4 O19 -98.20(19) . . . . ?
N7 Mn3 Mn4 O19 88.21(19) . . . . ?
O16 Mn3 Mn4 O19 -85.27(14) . . . . ?
O2 Mn3 Mn4 O19 82.97(13) . . . . ?
O12 Mn3 Mn4 O1 -145.48(11) . . . . ?
O3 Mn3 Mn4 O1 15.92(10) . . . . ?
O4 Mn3 Mn4 O1 108.03(18) . . . . ?
N7 Mn3 Mn4 O1 -65.57(17) . . . . ?
O16 Mn3 Mn4 O1 120.95(12) . . . . ?
O2 Mn3 Mn4 O1 -70.81(11) . . . . ?
N1 C1 C2 N2 13.6(7) . . . . ?
C5 C1 C2 N2 -173.3(4) . . . . ?
N1 C1 C2 C3 -169.1(4) . . . . ?
C5 C1 C2 C3 4.0(5) . . . . ?
N2 C2 C3 C12 -4.0(8) . . . . ?
C1 C2 C3 C12 178.9(5) . . . . ?
N2 C2 C3 C4 174.5(4) . . . . ?
C1 C2 C3 C4 -2.6(5) . . . . ?
C12 C3 C4 C5 178.9(4) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C12 C3 C4 C9 0.4(7) . . . . ?
C2 C3 C4 C9 -178.4(4) . . . . ?
C3 C4 C5 C6 -179.1(4) . . . . ?
C9 C4 C5 C6 -0.7(7) . . . . ?
C3 C4 C5 C1 2.4(5) . . . . ?
C9 C4 C5 C1 -179.1(4) . . . . ?
N1 C1 C5 C6 -8.3(8) . . . . ?
C2 C1 C5 C6 178.0(5) . . . . ?
N1 C1 C5 C4 169.8(4) . . . . ?
C2 C1 C5 C4 -3.8(5) . . . . ?
C4 C5 C6 C7 1.4(7) . . . . ?
C1 C5 C6 C7 179.3(5) . . . . ?
C5 C6 C7 C8 -2.0(9) . . . . ?
C6 C7 C8 C9 1.9(9) . . . . ?
C5 C4 C9 C10 -178.5(4) . . . . ?
C3 C4 C9 C10 -0.1(7) . . . . ?
C5 C4 C9 C8 0.5(7) . . . . ?
C3 C4 C9 C8 178.8(4) . . . . ?
C7 C8 C9 C10 177.8(5) . . . . ?
C7 C8 C9 C4 -1.1(8) . . . . ?
C4 C9 C10 C11 0.8(7) . . . . ?
C8 C9 C10 C11 -178.1(5) . . . . ?
C9 C10 C11 C12 -1.7(8) . . . . ?
C4 C3 C12 C11 -1.2(7) . . . . ?
C2 C3 C12 C11 177.1(5) . . . . ?
C10 C11 C12 C3 1.9(8) . . . . ?
N3 C13 C14 N4 -5.5(8) . . . . ?
C17 C13 C14 N4 172.8(5) . . . . ?
N3 C13 C14 C15 178.7(4) . . . . ?
C17 C13 C14 C15 -3.0(5) . . . . ?
N4 C14 C15 C24 6.6(10) . . . . ?
C13 C14 C15 C24 -177.2(7) . . . . ?
N4 C14 C15 C16 -173.0(5) . . . . ?
C13 C14 C15 C16 3.1(6) . . . . ?
C24 C15 C16 C17 178.1(5) . . . . ?
C14 C15 C16 C17 -2.2(7) . . . . ?
C24 C15 C16 C21 -0.2(9) . . . . ?
C14 C15 C16 C21 179.5(5) . . . . ?
C15 C16 C17 C18 -178.5(5) . . . . ?
C21 C16 C17 C18 -0.3(8) . . . . ?
C15 C16 C17 C13 0.3(6) . . . . ?
C21 C16 C17 C13 178.6(5) . . . . ?
N3 C13 C17 C18 -1.5(9) . . . . ?
C14 C13 C17 C18 -179.7(6) . . . . ?
N3 C13 C17 C16 179.9(5) . . . . ?
C14 C13 C17 C16 1.7(5) . . . . ?
C16 C17 C18 C19 -0.7(8) . . . . ?
C13 C17 C18 C19 -179.2(6) . . . . ?
C17 C18 C19 C20 0.8(10) . . . . ?
C18 C19 C20 C21 0.1(11) . . . . ?
C19 C20 C21 C16 -1.1(10) . . . . ?
C19 C20 C21 C22 -179.9(7) . . . . ?
C15 C16 C21 C20 179.2(6) . . . . ?
C17 C16 C21 C20 1.2(9) . . . . ?
C15 C16 C21 C22 -1.8(9) . . . . ?
C17 C16 C21 C22 -179.9(6) . . . . ?
C20 C21 C22 C23 -179.2(8) . . . . ?
C16 C21 C22 C23 2.0(11) . . . . ?
C21 C22 C23 C24 -0.3(13) . . . . ?
C16 C15 C24 C23 1.9(10) . . . . ?
C14 C15 C24 C23 -177.7(6) . . . . ?
C22 C23 C24 C15 -1.8(12) . . . . ?
N5 C25 C26 N6 1.5(7) . . . . ?
C29 C25 C26 N6 -177.5(5) . . . . ?
N5 C25 C26 C27 -179.5(4) . . . . ?
C29 C25 C26 C27 1.5(5) . . . . ?
N6 C26 C27 C36 -1.5(8) . . . . ?
C25 C26 C27 C36 179.4(5) . . . . ?
N6 C26 C27 C28 178.3(4) . . . . ?
C25 C26 C27 C28 -0.8(5) . . . . ?
C36 C27 C28 C33 1.0(7) . . . . ?
C26 C27 C28 C33 -178.9(4) . . . . ?
C36 C27 C28 C29 179.6(4) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C33 C28 C29 C30 0.9(7) . . . . ?
C27 C28 C29 C30 -177.8(4) . . . . ?
C33 C28 C29 C25 179.9(4) . . . . ?
C27 C28 C29 C25 1.2(5) . . . . ?
N5 C25 C29 C30 -1.8(9) . . . . ?
C26 C25 C29 C30 177.1(5) . . . . ?
N5 C25 C29 C28 179.4(4) . . . . ?
C26 C25 C29 C28 -1.6(5) . . . . ?
C28 C29 C30 C31 -0.9(7) . . . . ?
C25 C29 C30 C31 -179.6(5) . . . . ?
C29 C30 C31 C32 -0.7(8) . . . . ?
C30 C31 C32 C33 2.5(9) . . . . ?
C29 C28 C33 C34 -179.7(4) . . . . ?
C27 C28 C33 C34 -1.2(7) . . . . ?
C29 C28 C33 C32 0.8(7) . . . . ?
C27 C28 C33 C32 179.3(4) . . . . ?
C31 C32 C33 C28 -2.4(7) . . . . ?
C31 C32 C33 C34 178.2(5) . . . . ?
C28 C33 C34 C35 1.1(7) . . . . ?
C32 C33 C34 C35 -179.5(5) . . . . ?
C33 C34 C35 C36 -0.8(8) . . . . ?
C28 C27 C36 C35 -0.6(7) . . . . ?
C26 C27 C36 C35 179.3(5) . . . . ?
C34 C35 C36 C27 0.5(8) . . . . ?
N7 C37 C38 N8 12.0(7) . . . . ?
C41 C37 C38 N8 -170.5(4) . . . . ?
N7 C37 C38 C39 -174.4(4) . . . . ?
C41 C37 C38 C39 3.2(4) . . . . ?
N8 C38 C39 C48 -9.4(8) . . . . ?
C37 C38 C39 C48 176.4(5) . . . . ?
N8 C38 C39 C40 171.8(4) . . . . ?
C37 C38 C39 C40 -2.5(5) . . . . ?
C48 C39 C40 C45 1.2(7) . . . . ?
C38 C39 C40 C45 -179.8(4) . . . . ?
C48 C39 C40 C41 -178.2(4) . . . . ?
C38 C39 C40 C41 0.8(5) . . . . ?
C39 C40 C41 C42 179.8(4) . . . . ?
C45 C40 C41 C42 0.4(7) . . . . ?
C39 C40 C41 C37 1.2(5) . . . . ?
C45 C40 C41 C37 -178.2(4) . . . . ?
N7 C37 C41 C42 -3.6(8) . . . . ?
C38 C37 C41 C42 179.0(5) . . . . ?
N7 C37 C41 C40 174.6(4) . . . . ?
C38 C37 C41 C40 -2.8(5) . . . . ?
C40 C41 C42 C43 -1.5(7) . . . . ?
C37 C41 C42 C43 176.6(5) . . . . ?
C41 C42 C43 C44 1.9(8) . . . . ?
C42 C43 C44 C45 -1.1(9) . . . . ?
C39 C40 C45 C46 -0.8(7) . . . . ?
C41 C40 C45 C46 178.5(4) . . . . ?
C39 C40 C45 C44 -178.9(4) . . . . ?
C41 C40 C45 C44 0.4(7) . . . . ?
C43 C44 C45 C46 -177.9(5) . . . . ?
C43 C44 C45 C40 -0.1(7) . . . . ?
C40 C45 C46 C47 -0.6(7) . . . . ?
C44 C45 C46 C47 177.2(5) . . . . ?
C45 C46 C47 C48 1.7(8) . . . . ?
C40 C39 C48 C47 -0.1(7) . . . . ?
C38 C39 C48 C47 -178.8(5) . . . . ?
C46 C47 C48 C39 -1.3(8) . . . . ?
N9 C49 C50 N10 -18.4(7) . . . . ?
C53 C49 C50 N10 168.8(4) . . . . ?
N9 C49 C50 C51 164.7(5) . . . . ?
C53 C49 C50 C51 -8.1(5) . . . . ?
N10 C50 C51 C60 11.3(9) . . . . ?
C49 C50 C51 C60 -172.1(5) . . . . ?
N10 C50 C51 C52 -170.8(4) . . . . ?
C49 C50 C51 C52 5.8(5) . . . . ?
C60 C51 C52 C57 -2.3(7) . . . . ?
C50 C51 C52 C57 179.4(4) . . . . ?
C60 C51 C52 C53 177.0(4) . . . . ?
C50 C51 C52 C53 -1.2(5) . . . . ?
C57 C52 C53 C54 -0.1(8) . . . . ?
C51 C52 C53 C54 -179.4(5) . . . . ?
C57 C52 C53 C49 175.5(5) . . . . ?
C51 C52 C53 C49 -3.9(6) . . . . ?
N9 C49 C53 C54 8.7(9) . . . . ?
C50 C49 C53 C54 -178.0(6) . . . . ?
N9 C49 C53 C52 -166.0(5) . . . . ?
C50 C49 C53 C52 7.3(5) . . . . ?
C52 C53 C54 C55 -1.9(9) . . . . ?
C49 C53 C54 C55 -176.0(6) . . . . ?
C53 C54 C55 C56 2.0(11) . . . . ?
C54 C55 C56 C57 -0.2(12) . . . . ?
C53 C52 C57 C56 1.9(8) . . . . ?
C51 C52 C57 C56 -178.8(5) . . . . ?
C53 C52 C57 C58 -176.7(5) . . . . ?
C51 C52 C57 C58 2.6(8) . . . . ?
C55 C56 C57 C52 -1.7(10) . . . . ?
C55 C56 C57 C58 176.6(7) . . . . ?
C52 C57 C58 C59 -0.2(8) . . . . ?
C56 C57 C58 C59 -178.5(6) . . . . ?
C57 C58 C59 C60 -2.5(9) . . . . ?
C52 C51 C60 C59 -0.4(7) . . . . ?
C50 C51 C60 C59 177.3(5) . . . . ?
C58 C59 C60 C51 2.8(8) . . . . ?
N11 C61 C62 N12 -1.1(8) . . . . ?
C65 C61 C62 N12 -177.5(4) . . . . ?
N11 C61 C62 C63 177.1(5) . . . . ?
C65 C61 C62 C63 0.7(5) . . . . ?
N12 C62 C63 C72 -4.5(9) . . . . ?
C61 C62 C63 C72 177.4(5) . . . . ?
N12 C62 C63 C64 177.4(5) . . . . ?
C61 C62 C63 C64 -0.7(5) . . . . ?
C72 C63 C64 C69 2.4(8) . . . . ?
C62 C63 C64 C69 -179.2(5) . . . . ?
C72 C63 C64 C65 -178.0(5) . . . . ?
C62 C63 C64 C65 0.4(6) . . . . ?
C69 C64 C65 C66 -1.0(8) . . . . ?
C63 C64 C65 C66 179.4(5) . . . . ?
C69 C64 C65 C61 179.6(5) . . . . ?
C63 C64 C65 C61 0.1(6) . . . . ?
N11 C61 C65 C66 3.6(9) . . . . ?
C62 C61 C65 C66 -179.7(5) . . . . ?
N11 C61 C65 C64 -177.2(5) . . . . ?
C62 C61 C65 C64 -0.5(5) . . . . ?
C64 C65 C66 C67 2.0(8) . . . . ?
C61 C65 C66 C67 -178.9(5) . . . . ?
C65 C66 C67 C68 -1.5(9) . . . . ?
C66 C67 C68 C69 -0.1(10) . . . . ?
C63 C64 C69 C68 179.0(5) . . . . ?
C65 C64 C69 C68 -0.5(8) . . . . ?
C63 C64 C69 C70 -1.6(8) . . . . ?
C65 C64 C69 C70 178.8(5) . . . . ?
C67 C68 C69 C64 1.1(8) . . . . ?
C67 C68 C69 C70 -178.2(6) . . . . ?
C64 C69 C70 C71 -0.4(8) . . . . ?
C68 C69 C70 C71 178.9(6) . . . . ?
C69 C70 C71 C72 1.8(10) . . . . ?
C64 C63 C72 C71 -1.0(8) . . . . ?
C62 C63 C72 C71 -178.9(5) . . . . ?
C70 C71 C72 C63 -1.1(9) . . . . ?
N13 C73 C74 N14 -10.8(7) . . . . ?
C77 C73 C74 N14 175.7(4) . . . . ?
N13 C73 C74 C75 169.4(5) . . . . ?
C77 C73 C74 C75 -4.1(5) . . . . ?
N14 C74 C75 C84 4.1(9) . . . . ?
C73 C74 C75 C84 -176.1(5) . . . . ?
N14 C74 C75 C76 -177.4(4) . . . . ?
C73 C74 C75 C76 2.4(5) . . . . ?
C84 C75 C76 C81 0.4(8) . . . . ?
C74 C75 C76 C81 -178.3(4) . . . . ?
C84 C75 C76 C77 179.1(4) . . . . ?
C74 C75 C76 C77 0.3(5) . . . . ?
C75 C76 C77 C78 179.6(5) . . . . ?
C81 C76 C77 C78 -1.7(8) . . . . ?
C75 C76 C77 C73 -2.9(6) . . . . ?
C81 C76 C77 C73 175.7(4) . . . . ?
N13 C73 C77 C78 7.2(9) . . . . ?
C74 C73 C77 C78 -178.8(6) . . . . ?
N13 C73 C77 C76 -169.8(4) . . . . ?
C74 C73 C77 C76 4.2(5) . . . . ?
C76 C77 C78 C79 1.0(8) . . . . ?
C73 C77 C78 C79 -175.6(5) . . . . ?
C77 C78 C79 C80 0.0(9) . . . . ?
C78 C79 C80 C81 -0.5(10) . . . . ?
C75 C76 C81 C82 -1.8(8) . . . . ?
C77 C76 C81 C82 179.7(5) . . . . ?
C75 C76 C81 C80 179.7(5) . . . . ?
C77 C76 C81 C80 1.3(7) . . . . ?
C79 C80 C81 C82 -178.4(6) . . . . ?
C79 C80 C81 C76 -0.2(8) . . . . ?
C76 C81 C82 C83 1.8(9) . . . . ?
C80 C81 C82 C83 -180.0(6) . . . . ?
C81 C82 C83 C84 -0.5(10) . . . . ?
C76 C75 C84 C83 1.0(8) . . . . ?
C74 C75 C84 C83 179.3(5) . . . . ?
C82 C83 C84 C75 -0.9(9) . . . . ?
N15 C85 C86 N16 2.3(8) . . . . ?
C89 C85 C86 N16 -177.1(5) . . . . ?
N15 C85 C86 C87 -179.1(4) . . . . ?
C89 C85 C86 C87 1.4(5) . . . . ?
N16 C86 C87 C96 -1.7(9) . . . . ?
C85 C86 C87 C96 179.6(5) . . . . ?
N16 C86 C87 C88 178.0(4) . . . . ?
C85 C86 C87 C88 -0.7(5) . . . . ?
C96 C87 C88 C93 0.1(7) . . . . ?
C86 C87 C88 C93 -179.7(5) . . . . ?
C96 C87 C88 C89 179.5(4) . . . . ?
C86 C87 C88 C89 -0.3(5) . . . . ?
C93 C88 C89 C90 1.7(7) . . . . ?
C87 C88 C89 C90 -177.7(4) . . . . ?
C93 C88 C89 C85 -179.4(4) . . . . ?
C87 C88 C89 C85 1.2(5) . . . . ?
N15 C85 C89 C90 -2.3(8) . . . . ?
C86 C85 C89 C90 177.1(5) . . . . ?
N15 C85 C89 C88 179.0(4) . . . . ?
C86 C85 C89 C88 -1.6(5) . . . . ?
C88 C89 C90 C91 -1.7(7) . . . . ?
C85 C89 C90 C91 179.7(5) . . . . ?
C89 C90 C91 C92 0.2(8) . . . . ?
C90 C91 C92 C93 1.4(9) . . . . ?
C87 C88 C93 C94 -0.1(8) . . . . ?
C89 C88 C93 C94 -179.5(5) . . . . ?
C87 C88 C93 C92 179.2(5) . . . . ?
C89 C88 C93 C92 -0.1(7) . . . . ?
C91 C92 C93 C88 -1.4(8) . . . . ?
C91 C92 C93 C94 177.8(6) . . . . ?
C88 C93 C94 C95 -0.6(8) . . . . ?
C92 C93 C94 C95 -179.9(6) . . . . ?
C93 C94 C95 C96 1.4(10) . . . . ?
C88 C87 C96 C95 0.7(8) . . . . ?
C86 C87 C96 C95 -179.6(5) . . . . ?
C94 C95 C96 C87 -1.5(9) . . . . ?
C2 C1 N1 O5 1.0(7) . . . . ?
C5 C1 N1 O5 -171.0(4) . . . . ?
C3 C2 N2 O6 2.6(6) . . . . ?
C1 C2 N2 O6 179.2(4) . . . . ?
C3 C2 N2 Mn1 179.8(3) . . . . ?
C1 C2 N2 Mn1 -3.6(6) . . . . ?
O2 Mn1 N2 C2 -173.2(3) . . . . ?
O5 Mn1 N2 C2 -11.6(3) . . . . ?
O7 Mn1 N2 C2 85.3(3) . . . . ?
O3 Mn1 N2 C2 -87.8(3) . . . . ?
Mn2 Mn1 N2 C2 -91.5(3) . . . . ?
O2 Mn1 N2 O6 3.8(3) . . . . ?
O5 Mn1 N2 O6 165.4(3) . . . . ?
O7 Mn1 N2 O6 -97.7(3) . . . . ?
O3 Mn1 N2 O6 89.2(3) . . . . ?
Mn2 Mn1 N2 O6 85.5(3) . . . . ?
C17 C13 N3 O7 -0.7(7) . . . . ?
C14 C13 N3 O7 177.2(4) . . . . ?
C17 C13 N3 Mn8 177.4(4) . . . . ?
C14 C13 N3 Mn8 -4.6(6) . . . . ?
O8 Mn8 N3 C13 12.1(4) . . . . ?
O1 Mn8 N3 C13 -176.5(4) . . . . ?
O24 Mn8 N3 C13 -80.1(4) . . . . ?
O17 Mn8 N3 C13 104.6(4) . . . . ?
O8 Mn8 N3 O7 -169.9(3) . . . . ?
O1 Mn8 N3 O7 1.6(3) . . . . ?
O24 Mn8 N3 O7 98.0(3) . . . . ?
O17 Mn8 N3 O7 -77.3(3) . . . . ?
C13 C14 N4 O8 2.2(8) . . . . ?
C15 C14 N4 O8 177.2(4) . . . . ?
C29 C25 N5 O9 -0.1(7) . . . . ?
C26 C25 N5 O9 -178.9(4) . . . . ?
C29 C25 N5 Mn6 179.3(3) . . . . ?
C26 C25 N5 Mn6 0.5(6) . . . . ?
O10 Mn6 N5 C25 -1.7(4) . . . . ?
O3 Mn6 N5 C25 -170.5(3) . . . . ?
O22 Mn6 N5 C25 92.6(4) . . . . ?
O5 Mn6 N5 C25 -93.3(3) . . . . ?
O10 Mn6 N5 O9 177.8(3) . . . . ?
O3 Mn6 N5 O9 8.9(3) . . . . ?
O22 Mn6 N5 O9 -88.0(3) . . . . ?
O5 Mn6 N5 O9 86.1(3) . . . . ?
C27 C26 N6 O10 179.7(4) . . . . ?
C25 C26 N6 O10 -1.4(7) . . . . ?
C41 C37 N7 O11 5.0(6) . . . . ?
C38 C37 N7 O11 -178.0(4) . . . . ?
C41 C37 N7 Mn3 -174.8(3) . . . . ?
C38 C37 N7 Mn3 2.2(6) . . . . ?
O12 Mn3 N7 C37 -17.5(3) . . . . ?
O3 Mn3 N7 C37 -177.6(3) . . . . ?
O16 Mn3 N7 C37 78.6(3) . . . . ?
O2 Mn3 N7 C37 -92.4(3) . . . . ?
Mn4 Mn3 N7 C37 -95.7(3) . . . . ?
O12 Mn3 N7 O11 162.7(3) . . . . ?
O3 Mn3 N7 O11 2.6(3) . . . . ?
O16 Mn3 N7 O11 -101.2(3) . . . . ?
O2 Mn3 N7 O11 87.8(3) . . . . ?
Mn4 Mn3 N7 O11 84.5(3) . . . . ?
C39 C38 N8 O12 -172.6(4) . . . . ?
C37 C38 N8 O12 0.2(7) . . . . ?
C53 C49 N9 O13 172.6(4) . . . . ?
C50 C49 N9 O13 0.9(7) . . . . ?
C51 C50 N10 O14 -4.4(6) . . . . ?
C49 C50 N10 O14 179.4(4) . . . . ?
C51 C50 N10 Mn2 176.7(3) . . . . ?
C49 C50 N10 Mn2 0.5(6) . . . . ?
O1 Mn2 N10 C50 -179.7(3) . . . . ?
O13 Mn2 N10 C50 20.6(3) . . . . ?
O9 Mn2 N10 C50 -76.7(3) . . . . ?
O4 Mn2 N10 C50 93.1(3) . . . . ?
Mn1 Mn2 N10 C50 174.7(3) . . . . ?
O1 Mn2 N10 O14 1.4(3) . . . . ?
O13 Mn2 N10 O14 -158.3(3) . . . . ?
O9 Mn2 N10 O14 104.5(3) . . . . ?
O4 Mn2 N10 O14 -85.8(3) . . . . ?
Mn1 Mn2 N10 O14 -4.2(3) . . . . ?
C65 C61 N11 O15 178.6(4) . . . . ?
C62 C61 N11 O15 2.7(8) . . . . ?
C63 C62 N12 O16 -1.2(7) . . . . ?
C61 C62 N12 O16 176.6(4) . . . . ?
C63 C62 N12 Mn5 176.3(4) . . . . ?
C61 C62 N12 Mn5 -5.9(6) . . . . ?
O15 Mn5 N12 C62 8.3(4) . . . . ?
O4 Mn5 N12 C62 -180.0(4) . . . . ?
O21 Mn5 N12 C62 -83.9(4) . . . . ?
O13 Mn5 N12 C62 100.9(4) . . . . ?
O15 Mn5 N12 O16 -174.3(3) . . . . ?
O4 Mn5 N12 O16 -2.5(3) . . . . ?
O21 Mn5 N12 O16 93.5(3) . . . . ?
O13 Mn5 N12 O16 -81.7(3) . . . . ?
C77 C73 N13 O17 168.9(4) . . . . ?
C74 C73 N13 O17 -3.6(7) . . . . ?
C75 C74 N14 O18 -1.8(6) . . . . ?
C73 C74 N14 O18 178.4(4) . . . . ?
C75 C74 N14 Mn4 -178.3(3) . . . . ?
C73 C74 N14 Mn4 1.9(6) . . . . ?
O4 Mn4 N14 C74 171.7(4) . . . . ?
O17 Mn4 N14 C74 12.2(4) . . . . ?
O2 Mn4 N14 C74 107.8(7) . . . . ?
O19 Mn4 N14 C74 -85.5(4) . . . . ?
O1 Mn4 N14 C74 85.7(3) . . . . ?
Mn3 Mn4 N14 C74 166.1(3) . . . . ?
O4 Mn4 N14 O18 -4.6(3) . . . . ?
O17 Mn4 N14 O18 -164.1(3) . . . . ?
O2 Mn4 N14 O18 -68.6(8) . . . . ?
O19 Mn4 N14 O18 98.1(3) . . . . ?
O1 Mn4 N14 O18 -90.6(3) . . . . ?
Mn3 Mn4 N14 O18 -10.2(3) . . . . ?
C89 C85 N15 O19 0.9(7) . . . . ?
C86 C85 N15 O19 -178.3(4) . . . . ?
C89 C85 N15 Mn7 178.5(3) . . . . ?
C86 C85 N15 Mn7 -0.8(6) . . . . ?
O20 Mn7 N15 C85 -0.4(3) . . . . ?
O2 Mn7 N15 C85 -170.5(3) . . . . ?
O6 Mn7 N15 C85 -71.6(9) . . . . ?
O23 Mn7 N15 C85 93.1(3) . . . . ?
O12 Mn7 N15 C85 -93.4(3) . . . . ?
O20 Mn7 N15 O19 177.1(3) . . . . ?
O2 Mn7 N15 O19 7.0(3) . . . . ?
O6 Mn7 N15 O19 106.0(8) . . . . ?
O23 Mn7 N15 O19 -89.4(3) . . . . ?
O12 Mn7 N15 O19 84.1(3) . . . . ?
C87 C86 N16 O20 179.9(4) . . . . ?
C85 C86 N16 O20 -1.7(7) . . . . ?
O21 C97 N17 C99 4.3(9) . . . . ?
O21 C97 N17 C98 -179.6(5) . . . . ?
O22 C100 N18 C101 -3.7(10) . . . . ?
O22 C100 N18 C102 177.1(6) . . . . ?
O23 C103 N19 C104 -4.0(10) . . . . ?
O23 C103 N19 C105 178.4(6) . . . . ?
O24 C106 N20 C108 -1.6(9) . . . . ?
O24 C106 N20 C107 -177.6(5) . . . . ?
O13 Mn2 O1 Mn8 87.2(4) . . . . ?
O3 Mn2 O1 Mn8 -177.81(19) . . . . ?
N10 Mn2 O1 Mn8 10.69(19) . . . . ?
O9 Mn2 O1 Mn8 -88.42(19) . . . . ?
O4 Mn2 O1 Mn8 115.28(18) . . . . ?
Mn1 Mn2 O1 Mn8 -178.5(3) . . . . ?
O13 Mn2 O1 Mn1 -94.3(3) . . . . ?
O3 Mn2 O1 Mn1 0.68(16) . . . . ?
N10 Mn2 O1 Mn1 -170.81(18) . . . . ?
O9 Mn2 O1 Mn1 90.08(17) . . . . ?
O4 Mn2 O1 Mn1 -66.22(15) . . . . ?
O13 Mn2 O1 Mn4 -10.0(4) . . . . ?
O3 Mn2 O1 Mn4 84.98(10) . . . . ?
N10 Mn2 O1 Mn4 -86.52(11) . . . . ?
O9 Mn2 O1 Mn4 174.37(9) . . . . ?
O4 Mn2 O1 Mn4 18.07(7) . . . . ?
Mn1 Mn2 O1 Mn4 84.29(15) . . . . ?
O14 Mn8 O1 Mn2 -15.46(19) . . . . ?
N3 Mn8 O1 Mn2 173.07(19) . . . . ?
O24 Mn8 O1 Mn2 80.22(19) . . . . ?
O17 Mn8 O1 Mn2 -106.38(18) . . . . ?
O14 Mn8 O1 Mn1 166.12(18) . . . . ?
N3 Mn8 O1 Mn1 -5.3(2) . . . . ?
O24 Mn8 O1 Mn1 -98.19(19) . . . . ?
O17 Mn8 O1 Mn1 75.20(17) . . . . ?
O14 Mn8 O1 Mn4 76.39(11) . . . . ?
N3 Mn8 O1 Mn4 -95.08(12) . . . . ?
O24 Mn8 O1 Mn4 172.07(11) . . . . ?
O17 Mn8 O1 Mn4 -14.53(8) . . . . ?
O2 Mn1 O1 Mn2 85.77(17) . . . . ?
O5 Mn1 O1 Mn2 -75.46(18) . . . . ?
O7 Mn1 O1 Mn2 -172.39(17) . . . . ?
O3 Mn1 O1 Mn2 -0.53(13) . . . . ?
O2 Mn1 O1 Mn8 -95.71(18) . . . . ?
O5 Mn1 O1 Mn8 103.06(19) . . . . ?
O7 Mn1 O1 Mn8 6.13(19) . . . . ?
O3 Mn1 O1 Mn8 178.0(2) . . . . ?
Mn2 Mn1 O1 Mn8 178.5(3) . . . . ?
O2 Mn1 O1 Mn4 0.50(10) . . . . ?
O5 Mn1 O1 Mn4 -160.73(11) . . . . ?
O7 Mn1 O1 Mn4 102.34(11) . . . . ?
O3 Mn1 O1 Mn4 -85.80(9) . . . . ?
Mn2 Mn1 O1 Mn4 -85.27(15) . . . . ?
O4 Mn4 O1 Mn2 -27.05(11) . . . . ?
O17 Mn4 O1 Mn2 143.68(13) . . . . ?
O2 Mn4 O1 Mn2 -116.70(13) . . . . ?
N14 Mn4 O1 Mn2 58.70(13) . . . . ?
O19 Mn4 O1 Mn2 -141.3(2) . . . . ?
Mn3 Mn4 O1 Mn2 -57.71(7) . . . . ?
O4 Mn4 O1 Mn8 -149.95(12) . . . . ?
O17 Mn4 O1 Mn8 20.78(12) . . . . ?
O2 Mn4 O1 Mn8 120.39(14) . . . . ?
N14 Mn4 O1 Mn8 -64.21(13) . . . . ?
O19 Mn4 O1 Mn8 95.8(3) . . . . ?
Mn3 Mn4 O1 Mn8 179.38(10) . . . . ?
O4 Mn4 O1 Mn1 89.11(11) . . . . ?
O17 Mn4 O1 Mn1 -100.16(12) . . . . ?
O2 Mn4 O1 Mn1 -0.54(11) . . . . ?
N14 Mn4 O1 Mn1 174.86(11) . . . . ?
O19 Mn4 O1 Mn1 -25.2(3) . . . . ?
Mn3 Mn4 O1 Mn1 58.45(7) . . . . ?
O5 Mn1 O2 Mn7 -91.9(4) . . . . ?
O1 Mn1 O2 Mn7 173.33(17) . . . . ?
N2 Mn1 O2 Mn7 -13.68(18) . . . . ?
O7 Mn1 O2 Mn7 84.23(18) . . . . ?
O3 Mn1 O2 Mn7 -118.44(16) . . . . ?
Mn2 Mn1 O2 Mn7 -155.05(15) . . . . ?
O5 Mn1 O2 Mn4 93.9(4) . . . . ?
O1 Mn1 O2 Mn4 -0.83(16) . . . . ?
N2 Mn1 O2 Mn4 172.17(17) . . . . ?
O7 Mn1 O2 Mn4 -89.93(17) . . . . ?
O3 Mn1 O2 Mn4 67.40(15) . . . . ?
Mn2 Mn1 O2 Mn4 30.79(14) . . . . ?
O5 Mn1 O2 Mn3 7.5(4) . . . . ?
O1 Mn1 O2 Mn3 -87.28(10) . . . . ?
N2 Mn1 O2 Mn3 85.72(11) . . . . ?
O7 Mn1 O2 Mn3 -176.38(9) . . . . ?
O3 Mn1 O2 Mn3 -19.05(8) . . . . ?
Mn2 Mn1 O2 Mn3 -55.66(5) . . . . ?
O20 Mn7 O2 Mn1 72.6(7) . . . . ?
O6 Mn7 O2 Mn1 16.50(18) . . . . ?
N15 Mn7 O2 Mn1 -174.01(18) . . . . ?
O23 Mn7 O2 Mn1 -78.65(18) . . . . ?
O12 Mn7 O2 Mn1 109.15(17) . . . . ?
O20 Mn7 O2 Mn4 -113.3(6) . . . . ?
O6 Mn7 O2 Mn4 -169.41(17) . . . . ?
N15 Mn7 O2 Mn4 0.08(18) . . . . ?
O23 Mn7 O2 Mn4 95.44(18) . . . . ?
O12 Mn7 O2 Mn4 -76.76(16) . . . . ?
O20 Mn7 O2 Mn3 -21.4(7) . . . . ?
O6 Mn7 O2 Mn3 -77.43(12) . . . . ?
N15 Mn7 O2 Mn3 92.06(12) . . . . ?
O23 Mn7 O2 Mn3 -172.58(11) . . . . ?
O12 Mn7 O2 Mn3 15.22(8) . . . . ?
O4 Mn4 O2 Mn1 -86.71(17) . . . . ?
O17 Mn4 O2 Mn1 72.28(18) . . . . ?
N14 Mn4 O2 Mn1 -22.9(7) . . . . ?
O19 Mn4 O2 Mn1 170.12(17) . . . . ?
O1 Mn4 O2 Mn1 0.62(12) . . . . ?
Mn3 Mn4 O2 Mn1 -87.33(15) . . . . ?
O4 Mn4 O2 Mn7 99.07(17) . . . . ?
O17 Mn4 O2 Mn7 -101.94(18) . . . . ?
N14 Mn4 O2 Mn7 162.8(6) . . . . ?
O19 Mn4 O2 Mn7 -4.10(18) . . . . ?
O1 Mn4 O2 Mn7 -173.60(19) . . . . ?
Mn3 Mn4 O2 Mn7 98.45(17) . . . . ?
O4 Mn4 O2 Mn3 0.62(10) . . . . ?
O17 Mn4 O2 Mn3 159.62(12) . . . . ?
N14 Mn4 O2 Mn3 64.4(7) . . . . ?
O19 Mn4 O2 Mn3 -102.55(11) . . . . ?
O1 Mn4 O2 Mn3 87.95(9) . . . . ?
O12 Mn3 O2 Mn1 -142.52(13) . . . . ?
O3 Mn3 O2 Mn1 27.48(11) . . . . ?
O4 Mn3 O2 Mn1 118.19(13) . . . . ?
N7 Mn3 O2 Mn1 -57.83(14) . . . . ?
O16 Mn3 O2 Mn1 143.5(2) . . . . ?
Mn4 Mn3 O2 Mn1 118.85(14) . . . . ?
O12 Mn3 O2 Mn7 -21.29(12) . . . . ?
O3 Mn3 O2 Mn7 148.71(12) . . . . ?
O4 Mn3 O2 Mn7 -120.58(14) . . . . ?
N7 Mn3 O2 Mn7 63.41(14) . . . . ?
O16 Mn3 O2 Mn7 -95.3(3) . . . . ?
Mn4 Mn3 O2 Mn7 -119.92(15) . . . . ?
O12 Mn3 O2 Mn4 98.63(13) . . . . ?
O3 Mn3 O2 Mn4 -91.37(12) . . . . ?
O4 Mn3 O2 Mn4 -0.66(11) . . . . ?
N7 Mn3 O2 Mn4 -176.67(12) . . . . ?
O16 Mn3 O2 Mn4 24.6(3) . . . . ?
O12 Mn3 O3 Mn6 -90.4(4) . . . . ?
O4 Mn3 O3 Mn6 172.35(17) . . . . ?
N7 Mn3 O3 Mn6 -13.06(18) . . . . ?
O16 Mn3 O3 Mn6 83.88(18) . . . . ?
O2 Mn3 O3 Mn6 -119.26(17) . . . . ?
Mn4 Mn3 O3 Mn6 -155.81(16) . . . . ?
O12 Mn3 O3 Mn2 96.3(4) . . . . ?
O4 Mn3 O3 Mn2 -0.99(16) . . . . ?
N7 Mn3 O3 Mn2 173.61(17) . . . . ?
O16 Mn3 O3 Mn2 -89.45(17) . . . . ?
O2 Mn3 O3 Mn2 67.40(15) . . . . ?
Mn4 Mn3 O3 Mn2 30.86(14) . . . . ?
O12 Mn3 O3 Mn1 9.8(4) . . . . ?
O4 Mn3 O3 Mn1 -87.50(10) . . . . ?
N7 Mn3 O3 Mn1 87.10(11) . . . . ?
O16 Mn3 O3 Mn1 -175.96(9) . . . . ?
O2 Mn3 O3 Mn1 -19.11(8) . . . . ?
Mn4 Mn3 O3 Mn1 -55.65(6) . . . . ?
O10 Mn6 O3 Mn3 75.5(7) . . . . ?
O11 Mn6 O3 Mn3 16.33(19) . . . . ?
N5 Mn6 O3 Mn3 -173.24(18) . . . . ?
O22 Mn6 O3 Mn3 -78.49(19) . . . . ?
O5 Mn6 O3 Mn3 110.05(17) . . . . ?
O10 Mn6 O3 Mn2 -111.3(6) . . . . ?
O11 Mn6 O3 Mn2 -170.51(18) . . . . ?
N5 Mn6 O3 Mn2 -0.07(19) . . . . ?
O22 Mn6 O3 Mn2 94.68(18) . . . . ?
O5 Mn6 O3 Mn2 -76.79(16) . . . . ?
O10 Mn6 O3 Mn1 -19.1(7) . . . . ?
O11 Mn6 O3 Mn1 -78.27(12) . . . . ?
N5 Mn6 O3 Mn1 92.16(13) . . . . ?
O22 Mn6 O3 Mn1 -173.09(12) . . . . ?
O5 Mn6 O3 Mn1 15.45(9) . . . . ?
O1 Mn2 O3 Mn3 -87.99(17) . . . . ?
O13 Mn2 O3 Mn3 71.18(17) . . . . ?
O9 Mn2 O3 Mn3 168.53(17) . . . . ?
O4 Mn2 O3 Mn3 0.75(12) . . . . ?
Mn1 Mn2 O3 Mn3 -87.55(15) . . . . ?
O1 Mn2 O3 Mn6 98.56(18) . . . . ?
O13 Mn2 O3 Mn6 -102.28(18) . . . . ?
O9 Mn2 O3 Mn6 -4.92(18) . . . . ?
O4 Mn2 O3 Mn6 -172.71(19) . . . . ?
Mn1 Mn2 O3 Mn6 99.00(17) . . . . ?
O1 Mn2 O3 Mn1 -0.44(11) . . . . ?
O13 Mn2 O3 Mn1 158.72(11) . . . . ?
O9 Mn2 O3 Mn1 -103.92(11) . . . . ?
O4 Mn2 O3 Mn1 88.30(9) . . . . ?
O2 Mn1 O3 Mn3 27.49(11) . . . . ?
O5 Mn1 O3 Mn3 -144.00(13) . . . . ?
O1 Mn1 O3 Mn3 118.12(13) . . . . ?
N2 Mn1 O3 Mn3 -58.44(14) . . . . ?
O7 Mn1 O3 Mn3 138.6(3) . . . . ?
Mn2 Mn1 O3 Mn3 117.65(14) . . . . ?
O2 Mn1 O3 Mn6 149.67(13) . . . . ?
O5 Mn1 O3 Mn6 -21.82(12) . . . . ?
O1 Mn1 O3 Mn6 -119.71(14) . . . . ?
N2 Mn1 O3 Mn6 63.74(15) . . . . ?
O7 Mn1 O3 Mn6 -99.2(3) . . . . ?
Mn2 Mn1 O3 Mn6 -120.17(15) . . . . ?
O2 Mn1 O3 Mn2 -90.16(11) . . . . ?
O5 Mn1 O3 Mn2 98.35(13) . . . . ?
O1 Mn1 O3 Mn2 0.46(11) . . . . ?
N2 Mn1 O3 Mn2 -176.09(12) . . . . ?
O7 Mn1 O3 Mn2 20.9(3) . . . . ?
O18 Mn5 O4 Mn4 -13.44(19) . . . . ?
N12 Mn5 O4 Mn4 171.67(19) . . . . ?
O21 Mn5 O4 Mn4 82.35(19) . . . . ?
O13 Mn5 O4 Mn4 -107.18(18) . . . . ?
O18 Mn5 O4 Mn3 169.44(19) . . . . ?
N12 Mn5 O4 Mn3 -5.4(2) . . . . ?
O21 Mn5 O4 Mn3 -94.77(18) . . . . ?
O13 Mn5 O4 Mn3 75.70(17) . . . . ?
O18 Mn5 O4 Mn2 79.40(12) . . . . ?
N12 Mn5 O4 Mn2 -95.49(12) . . . . ?
O21 Mn5 O4 Mn2 175.19(11) . . . . ?
O13 Mn5 O4 Mn2 -14.34(8) . . . . ?
O17 Mn4 O4 Mn5 90.0(4) . . . . ?
O2 Mn4 O4 Mn5 -178.24(19) . . . . ?
N14 Mn4 O4 Mn5 11.85(19) . . . . ?
O19 Mn4 O4 Mn5 -88.54(18) . . . . ?
O1 Mn4 O4 Mn5 115.62(17) . . . . ?
Mn3 Mn4 O4 Mn5 -177.3(3) . . . . ?
O17 Mn4 O4 Mn3 -92.7(3) . . . . ?
O2 Mn4 O4 Mn3 -0.97(16) . . . . ?
N14 Mn4 O4 Mn3 -170.87(18) . . . . ?
O19 Mn4 O4 Mn3 88.73(17) . . . . ?
O1 Mn4 O4 Mn3 -67.10(15) . . . . ?
O17 Mn4 O4 Mn2 -7.6(4) . . . . ?
O2 Mn4 O4 Mn2 84.11(10) . . . . ?
N14 Mn4 O4 Mn2 -85.79(11) . . . . ?
O19 Mn4 O4 Mn2 173.81(9) . . . . ?
O1 Mn4 O4 Mn2 17.98(7) . . . . ?
Mn3 Mn4 O4 Mn2 85.08(15) . . . . ?
O12 Mn3 O4 Mn5 104.66(19) . . . . ?
O3 Mn3 O4 Mn5 -95.60(18) . . . . ?
O16 Mn3 O4 Mn5 8.49(19) . . . . ?
O2 Mn3 O4 Mn5 178.0(2) . . . . ?
Mn4 Mn3 O4 Mn5 177.3(3) . . . . ?
O12 Mn3 O4 Mn4 -72.65(17) . . . . ?
O3 Mn3 O4 Mn4 87.09(17) . . . . ?
O16 Mn3 O4 Mn4 -168.81(17) . . . . ?
O2 Mn3 O4 Mn4 0.74(13) . . . . ?
O12 Mn3 O4 Mn2 -159.13(11) . . . . ?
O3 Mn3 O4 Mn2 0.61(10) . . . . ?
O16 Mn3 O4 Mn2 104.70(11) . . . . ?
O2 Mn3 O4 Mn2 -85.74(9) . . . . ?
Mn4 Mn3 O4 Mn2 -86.48(15) . . . . ?
O1 Mn2 O4 Mn5 -150.04(12) . . . . ?
O13 Mn2 O4 Mn5 19.88(12) . . . . ?
O3 Mn2 O4 Mn5 120.79(14) . . . . ?
N10 Mn2 O4 Mn5 -64.37(13) . . . . ?
O9 Mn2 O4 Mn5 92.2(2) . . . . ?
Mn1 Mn2 O4 Mn5 179.55(10) . . . . ?
O1 Mn2 O4 Mn4 -27.41(11) . . . . ?
O13 Mn2 O4 Mn4 142.51(13) . . . . ?
O3 Mn2 O4 Mn4 -116.58(13) . . . . ?
N10 Mn2 O4 Mn4 58.26(13) . . . . ?
O9 Mn2 O4 Mn4 -145.2(2) . . . . ?
Mn1 Mn2 O4 Mn4 -57.82(7) . . . . ?
O1 Mn2 O4 Mn3 88.52(11) . . . . ?
O13 Mn2 O4 Mn3 -101.57(12) . . . . ?
O3 Mn2 O4 Mn3 -0.65(11) . . . . ?
N10 Mn2 O4 Mn3 174.18(11) . . . . ?
O9 Mn2 O4 Mn3 -29.3(3) . . . . ?
Mn1 Mn2 O4 Mn3 58.11(7) . . . . ?
C1 N1 O5 Mn1 -26.6(5) . . . . ?
C1 N1 O5 Mn6 90.1(4) . . . . ?
O2 Mn1 O5 N1 106.3(5) . . . . ?
O1 Mn1 O5 N1 -159.5(3) . . . . ?
N2 Mn1 O5 N1 28.4(4) . . . . ?
O7 Mn1 O5 N1 -69.9(4) . . . . ?
O3 Mn1 O5 N1 133.5(4) . . . . ?
Mn2 Mn1 O5 N1 169.8(3) . . . . ?
O2 Mn1 O5 Mn6 -11.7(4) . . . . ?
O1 Mn1 O5 Mn6 82.53(12) . . . . ?
N2 Mn1 O5 Mn6 -89.62(13) . . . . ?
O7 Mn1 O5 Mn6 172.09(11) . . . . ?
O3 Mn1 O5 Mn6 15.51(8) . . . . ?
Mn2 Mn1 O5 Mn6 51.82(8) . . . . ?
O10 Mn6 O5 N1 14.3(2) . . . . ?
O3 Mn6 O5 N1 -158.9(2) . . . . ?
O11 Mn6 O5 N1 -70.4(2) . . . . ?
N5 Mn6 O5 N1 106.6(2) . . . . ?
O10 Mn6 O5 Mn1 151.14(14) . . . . ?
O3 Mn6 O5 Mn1 -22.10(12) . . . . ?
O11 Mn6 O5 Mn1 66.37(14) . . . . ?
N5 Mn6 O5 Mn1 -116.54(15) . . . . ?
C2 N2 O6 Mn7 -176.0(3) . . . . ?
Mn1 N2 O6 Mn7 6.7(4) . . . . ?
O20 Mn7 O6 N2 175.9(3) . . . . ?
O2 Mn7 O6 N2 -13.1(3) . . . . ?
N15 Mn7 O6 N2 -112.3(7) . . . . ?
O23 Mn7 O6 N2 83.1(3) . . . . ?
O12 Mn7 O6 N2 -91.0(3) . . . . ?
C13 N3 O7 Mn1 -179.5(3) . . . . ?
Mn8 N3 O7 Mn1 2.4(4) . . . . ?
O2 Mn1 O7 N3 84.2(3) . . . . ?
O5 Mn1 O7 N3 -97.1(3) . . . . ?
O1 Mn1 O7 N3 -4.8(3) . . . . ?
N2 Mn1 O7 N3 172.8(3) . . . . ?
O3 Mn1 O7 N3 -23.8(5) . . . . ?
Mn2 Mn1 O7 N3 -9.5(3) . . . . ?
C14 N4 O8 Mn8 12.8(6) . . . . ?
O14 Mn8 O8 N4 171.1(4) . . . . ?
N3 Mn8 O8 N4 -17.3(4) . . . . ?
O24 Mn8 O8 N4 75.5(4) . . . . ?
O17 Mn8 O8 N4 -98.2(4) . . . . ?
C25 N5 O9 Mn2 165.3(3) . . . . ?
Mn6 N5 O9 Mn2 -14.2(4) . . . . ?
O1 Mn2 O9 N5 -77.1(3) . . . . ?
O13 Mn2 O9 N5 104.5(3) . . . . ?
O3 Mn2 O9 N5 11.4(3) . . . . ?
N10 Mn2 O9 N5 -165.5(3) . . . . ?
O4 Mn2 O9 N5 37.5(4) . . . . ?
Mn1 Mn2 O9 N5 -43.9(3) . . . . ?
C26 N6 O10 Mn6 -0.8(6) . . . . ?
O3 Mn6 O10 N6 113.1(6) . . . . ?
O11 Mn6 O10 N6 172.7(4) . . . . ?
N5 Mn6 O10 N6 2.0(4) . . . . ?
O22 Mn6 O10 N6 -92.7(4) . . . . ?
O5 Mn6 O10 N6 79.4(4) . . . . ?
C37 N7 O11 Mn6 -171.7(3) . . . . ?
Mn3 N7 O11 Mn6 8.1(4) . . . . ?
O10 Mn6 O11 N7 176.6(3) . . . . ?
O3 Mn6 O11 N7 -13.7(3) . . . . ?
O22 Mn6 O11 N7 83.1(3) . . . . ?
O5 Mn6 O11 N7 -91.5(3) . . . . ?
C38 N8 O12 Mn3 -28.2(5) . . . . ?
C38 N8 O12 Mn7 93.9(4) . . . . ?
O3 Mn3 O12 N8 109.5(4) . . . . ?
O4 Mn3 O12 N8 -153.9(3) . . . . ?
N7 Mn3 O12 N8 32.6(3) . . . . ?
O16 Mn3 O12 N8 -64.9(3) . . . . ?
O2 Mn3 O12 N8 139.3(3) . . . . ?
Mn4 Mn3 O12 N8 175.6(3) . . . . ?
O3 Mn3 O12 Mn7 -14.2(4) . . . . ?
O4 Mn3 O12 Mn7 82.38(12) . . . . ?
N7 Mn3 O12 Mn7 -91.10(13) . . . . ?
O16 Mn3 O12 Mn7 171.39(11) . . . . ?
O2 Mn3 O12 Mn7 15.61(8) . . . . ?
Mn4 Mn3 O12 Mn7 51.92(8) . . . . ?
O20 Mn7 O12 N8 12.6(2) . . . . ?
O2 Mn7 O12 N8 -161.0(2) . . . . ?
O6 Mn7 O12 N8 -71.9(2) . . . . ?
N15 Mn7 O12 N8 104.2(3) . . . . ?
O20 Mn7 O12 Mn3 151.50(14) . . . . ?
O2 Mn7 O12 Mn3 -22.07(12) . . . . ?
O6 Mn7 O12 Mn3 67.05(14) . . . . ?
N15 Mn7 O12 Mn3 -116.89(15) . . . . ?
C49 N9 O13 Mn2 34.8(5) . . . . ?
C49 N9 O13 Mn5 -93.8(4) . . . . ?
O1 Mn2 O13 N9 -116.3(4) . . . . ?
O3 Mn2 O13 N9 149.5(3) . . . . ?
N10 Mn2 O13 N9 -40.2(3) . . . . ?
O9 Mn2 O13 N9 59.4(3) . . . . ?
O4 Mn2 O13 N9 -145.7(3) . . . . ?
Mn1 Mn2 O13 N9 179.9(2) . . . . ?
O1 Mn2 O13 Mn5 14.4(4) . . . . ?
O3 Mn2 O13 Mn5 -79.72(13) . . . . ?
N10 Mn2 O13 Mn5 90.49(13) . . . . ?
O9 Mn2 O13 Mn5 -169.87(11) . . . . ?
O4 Mn2 O13 Mn5 -14.98(9) . . . . ?
Mn1 Mn2 O13 Mn5 -49.4(2) . . . . ?
O15 Mn5 O13 N9 -13.7(2) . . . . ?
O4 Mn5 O13 N9 161.7(2) . . . . ?
O18 Mn5 O13 N9 72.5(2) . . . . ?
N12 Mn5 O13 N9 -105.8(3) . . . . ?
O21 Mn5 O13 N9 -133.4(6) . . . . ?
O15 Mn5 O13 Mn2 -153.72(14) . . . . ?
O4 Mn5 O13 Mn2 21.70(13) . . . . ?
O18 Mn5 O13 Mn2 -67.46(13) . . . . ?
N12 Mn5 O13 Mn2 114.18(15) . . . . ?
O21 Mn5 O13 Mn2 86.6(6) . . . . ?
C50 N10 O14 Mn8 169.0(3) . . . . ?
Mn2 N10 O14 Mn8 -12.1(4) . . . . ?
O8 Mn8 O14 N10 -172.8(3) . . . . ?
O1 Mn8 O14 N10 15.3(3) . . . . ?
O24 Mn8 O14 N10 -81.0(3) . . . . ?
O17 Mn8 O14 N10 94.5(3) . . . . ?
C61 N11 O15 Mn5 3.8(7) . . . . ?
O18 Mn5 O15 N11 177.2(4) . . . . ?
N12 Mn5 O15 N11 -7.8(4) . . . . ?
O21 Mn5 O15 N11 81.5(4) . . . . ?
O13 Mn5 O15 N11 -89.4(4) . . . . ?
C62 N12 O16 Mn3 -173.5(3) . . . . ?
Mn5 N12 O16 Mn3 8.9(4) . . . . ?
O12 Mn3 O16 N12 -103.2(3) . . . . ?
O3 Mn3 O16 N12 78.9(3) . . . . ?
O4 Mn3 O16 N12 -10.1(3) . . . . ?
N7 Mn3 O16 N12 167.1(3) . . . . ?
O2 Mn3 O16 N12 -33.5(5) . . . . ?
Mn4 Mn3 O16 N12 -16.9(3) . . . . ?
C73 N13 O17 Mn4 28.2(6) . . . . ?
C73 N13 O17 Mn8 -91.1(4) . . . . ?
O4 Mn4 O17 N13 -106.7(4) . . . . ?
O2 Mn4 O17 N13 162.2(4) . . . . ?
N14 Mn4 O17 N13 -29.0(4) . . . . ?
O19 Mn4 O17 N13 71.9(4) . . . . ?
O1 Mn4 O17 N13 -133.4(4) . . . . ?
Mn3 Mn4 O17 N13 -169.1(3) . . . . ?
O4 Mn4 O17 Mn8 11.5(4) . . . . ?
O2 Mn4 O17 Mn8 -79.53(12) . . . . ?
N14 Mn4 O17 Mn8 89.26(13) . . . . ?
O19 Mn4 O17 Mn8 -169.88(11) . . . . ?
O1 Mn4 O17 Mn8 -15.12(8) . . . . ?
Mn3 Mn4 O17 Mn8 -50.9(2) . . . . ?
O8 Mn8 O17 N13 -16.8(2) . . . . ?
O1 Mn8 O17 N13 159.7(2) . . . . ?
O14 Mn8 O17 N13 70.2(2) . . . . ?
N3 Mn8 O17 N13 -108.0(2) . . . . ?
O8 Mn8 O17 Mn4 -154.14(14) . . . . ?
O1 Mn8 O17 Mn4 22.34(13) . . . . ?
O14 Mn8 O17 Mn4 -67.14(13) . . . . ?
N3 Mn8 O17 Mn4 114.65(15) . . . . ?
C74 N14 O18 Mn5 -180.0(3) . . . . ?
Mn4 N14 O18 Mn5 -3.3(4) . . . . ?
O15 Mn5 O18 N14 -178.7(3) . . . . ?
O4 Mn5 O18 N14 9.3(3) . . . . ?
O21 Mn5 O18 N14 -86.8(3) . . . . ?
O13 Mn5 O18 N14 88.6(3) . . . . ?
C85 N15 O19 Mn4 166.3(3) . . . . ?
Mn7 N15 O19 Mn4 -11.3(4) . . . . ?
O4 Mn4 O19 N15 -79.1(3) . . . . ?
O17 Mn4 O19 N15 101.4(3) . . . . ?
O2 Mn4 O19 N15 9.3(3) . . . . ?
N14 Mn4 O19 N15 -168.2(3) . . . . ?
O1 Mn4 O19 N15 31.7(4) . . . . ?
Mn3 Mn4 O19 N15 -46.2(3) . . . . ?
C86 N16 O20 Mn7 -0.2(6) . . . . ?
O2 Mn7 O20 N16 114.4(7) . . . . ?
O6 Mn7 O20 N16 170.9(4) . . . . ?
N15 Mn7 O20 N16 1.1(4) . . . . ?
O23 Mn7 O20 N16 -94.2(4) . . . . ?
O12 Mn7 O20 N16 78.7(4) . . . . ?
N17 C97 O21 Mn5 166.8(4) . . . . ?
O15 Mn5 O21 C97 -149.2(4) . . . . ?
O4 Mn5 O21 C97 34.1(4) . . . . ?
O18 Mn5 O21 C97 124.5(4) . . . . ?
N12 Mn5 O21 C97 -56.7(4) . . . . ?
O13 Mn5 O21 C97 -29.4(9) . . . . ?
N18 C100 O22 Mn6 -174.9(5) . . . . ?
O10 Mn6 O22 C100 148.1(4) . . . . ?
O3 Mn6 O22 C100 -37.2(5) . . . . ?
O11 Mn6 O22 C100 -127.0(4) . . . . ?
N5 Mn6 O22 C100 55.0(5) . . . . ?
N19 C103 O23 Mn7 -171.8(4) . . . . ?
O20 Mn7 O23 C103 150.8(4) . . . . ?
O2 Mn7 O23 C103 -34.4(4) . . . . ?
O6 Mn7 O23 C103 -124.6(4) . . . . ?
N15 Mn7 O23 C103 58.2(4) . . . . ?
N20 C106 O24 Mn8 167.6(4) . . . . ?
O8 Mn8 O24 C106 -145.0(4) . . . . ?
O1 Mn8 O24 C106 37.5(4) . . . . ?
O14 Mn8 O24 C106 127.8(4) . . . . ?
N3 Mn8 O24 C106 -53.3(4) . . . . ?
O25 C113 N24 C114 -11.4(17) . . . . ?
O25 C113 N24 C115 172.9(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_007_0m
_database_code_depnum_ccdc_archive 'CCDC 1498110'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C168 H96 Mn8 N12 O28, 3(C3 H7 N O), 6(H2 O)'
_chemical_formula_sum            'C177 H129 Mn8 N15 O37'
_chemical_formula_weight         3497.47

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           Cubic
_symmetry_space_group_name_H-M   Pa-3

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

_cell_length_a                   31.8857(4)
_cell_length_b                   31.8857(4)
_cell_length_c                   31.8857(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     32418.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    9784
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      23.63

_exptl_crystal_description       block
_exptl_crystal_colour            'black brown'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14336
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8208
_exptl_absorpt_correction_T_max  0.8419
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            138386
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         23.64
_reflns_number_total             7817
_reflns_number_gt                4677
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1543P)²+73.9914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7817
_refine_ls_number_parameters     748
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0997
_refine_ls_wR_factor_ref         0.2995
_refine_ls_wR_factor_gt          0.2500
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.168
_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 0.84922(3) 0.34922(3) 0.15078(3) 0.0430(5) Uani 1 3 d S . .
Mn2 Mn 0.79636(4) 0.17146(4) 0.18662(4) 0.0495(4) Uani 1 1 d . . .
Mn3 Mn 0.83692(4) 0.26656(4) 0.22479(4) 0.0493(4) Uani 1 1 d . . .
Mn4 Mn 0.74809(3) 0.24809(3) 0.25191(3) 0.0465(6) Uani 1 3 d S . .
O1 O 0.83484(19) 0.39021(19) 0.09560(16) 0.0577(15) Uani 1 1 d . . .
O2 O 0.76458(18) 0.38480(19) 0.19493(17) 0.0583(15) Uani 1 1 d . . .
O3 O 0.82052(18) 0.14284(17) 0.12736(18) 0.0577(15) Uani 1 1 d . . .
O4 O 0.87451(17) 0.23645(19) 0.18470(19) 0.0616(15) Uani 1 1 d . . .
O5 O 0.62170(19) 0.2860(2) 0.1634(2) 0.0675(16) Uani 1 1 d . . .
O6 O 0.69410(17) 0.21922(16) 0.23523(16) 0.0522(14) Uani 1 1 d . . .
O7 O 0.8185(3) 0.2511(3) 0.3819(2) 0.082(2) Uani 1 1 d . . .
O8 O 0.86190(19) 0.22982(18) 0.2700(2) 0.0696(18) Uani 1 1 d . . .
O9 O 0.81106(15) 0.31106(15) 0.18894(15) 0.046(2) Uani 1 3 d S . .
O10 O 0.78836(17) 0.23386(15) 0.20484(17) 0.0502(13) Uani 1 1 d . . .
N1 N 0.7886(2) 0.3892(2) 0.16197(19) 0.0448(15) Uani 1 1 d . . .
N2 N 0.8590(2) 0.2034(2) 0.1658(2) 0.0524(17) Uani 1 1 d . . .
N3 N 0.6671(2) 0.2402(2) 0.2127(2) 0.0509(17) Uani 1 1 d . . .
N4 N 0.8498(2) 0.2363(2) 0.3090(3) 0.0603(19) Uani 1 1 d . . .
C1 C 0.7091(4) 0.5091(3) 0.1083(6) 0.105(4) Uani 1 1 d . . .
H1A H 0.7050 0.5283 0.0858 0.126 Uiso 1 1 calc R . .
C2 C 0.6856(4) 0.5135(4) 0.1431(6) 0.116(5) Uani 1 1 d . . .
H2A H 0.6655 0.5354 0.1451 0.139 Uiso 1 1 calc R . .
C3 C 0.6911(4) 0.4867(4) 0.1746(5) 0.108(4) Uani 1 1 d . . .
H3A H 0.6748 0.4900 0.1993 0.129 Uiso 1 1 calc R . .
C4 C 0.7199(3) 0.4539(3) 0.1725(4) 0.075(3) Uani 1 1 d . . .
H4A H 0.7223 0.4345 0.1950 0.090 Uiso 1 1 calc R . .
C5 C 0.7455(3) 0.4498(3) 0.1370(3) 0.059(2) Uani 1 1 d . . .
C6 C 0.7783(3) 0.4183(2) 0.1341(3) 0.051(2) Uani 1 1 d . . .
C7 C 0.8068(3) 0.4166(3) 0.0975(3) 0.052(2) Uani 1 1 d . . .
C8 C 0.7996(4) 0.4460(3) 0.0639(3) 0.071(3) Uani 1 1 d . . .
C9 C 0.8253(5) 0.4453(3) 0.0299(3) 0.089(3) Uani 1 1 d . . .
H9A H 0.8483 0.4264 0.0292 0.107 Uiso 1 1 calc R . .
C10 C 0.8182(6) 0.4718(5) -0.0040(4) 0.117(5) Uani 1 1 d . . .
H10A H 0.8369 0.4718 -0.0272 0.141 Uiso 1 1 calc R . .
C11 C 0.7847(8) 0.4973(5) -0.0038(5) 0.147(7) Uani 1 1 d . . .
H11A H 0.7787 0.5138 -0.0279 0.176 Uiso 1 1 calc R . .
C12 C 0.7577(6) 0.5004(4) 0.0321(5) 0.132(6) Uani 1 1 d . . .
H12A H 0.7352 0.5200 0.0324 0.158 Uiso 1 1 calc R . .
C13 C 0.7647(4) 0.4741(3) 0.0666(4) 0.083(3) Uani 1 1 d . . .
C14 C 0.7396(3) 0.4771(3) 0.1034(4) 0.076(3) Uani 1 1 d . . .
C15 C 0.9846(3) 0.1744(4) 0.0812(4) 0.089(4) Uani 1 1 d . . .
H15A H 0.9980 0.1564 0.0615 0.106 Uiso 1 1 calc R . .
C16 C 1.0073(4) 0.2076(5) 0.0993(5) 0.105(4) Uani 1 1 d . . .
H16A H 1.0359 0.2116 0.0921 0.126 Uiso 1 1 calc R . .
C17 C 0.9885(3) 0.2341(4) 0.1272(4) 0.089(3) Uani 1 1 d . . .
H17A H 1.0034 0.2576 0.1378 0.107 Uiso 1 1 calc R . .
C18 C 0.9477(3) 0.2266(3) 0.1400(4) 0.075(3) Uani 1 1 d . . .
H18A H 0.9353 0.2443 0.1605 0.090 Uiso 1 1 calc R . .
C19 C 0.9243(3) 0.1933(3) 0.1230(3) 0.061(2) Uani 1 1 d . . .
C20 C 0.8823(2) 0.1843(3) 0.1372(3) 0.052(2) Uani 1 1 d . . .
C21 C 0.8572(3) 0.1507(3) 0.1172(3) 0.057(2) Uani 1 1 d . . .
C22 C 0.8769(3) 0.1265(3) 0.0829(3) 0.062(2) Uani 1 1 d . . .
C23 C 0.8529(4) 0.0952(3) 0.0635(4) 0.086(3) Uani 1 1 d . . .
H23A H 0.8247 0.0904 0.0718 0.104 Uiso 1 1 calc R . .
C24 C 0.8706(4) 0.0717(4) 0.0325(4) 0.100(4) Uani 1 1 d . . .
H24A H 0.8546 0.0512 0.0181 0.120 Uiso 1 1 calc R . .
C25 C 0.9127(5) 0.0781(4) 0.0224(4) 0.102(4) Uani 1 1 d . . .
H25A H 0.9255 0.0603 0.0023 0.123 Uiso 1 1 calc R . .
C26 C 0.9349(4) 0.1077(4) 0.0395(4) 0.085(3) Uani 1 1 d . . .
H26A H 0.9629 0.1124 0.0302 0.102 Uiso 1 1 calc R . .
C27 C 0.9181(3) 0.1331(3) 0.0718(3) 0.073(3) Uani 1 1 d . . .
C28 C 0.9430(3) 0.1676(3) 0.0919(3) 0.070(3) Uani 1 1 d . . .
C29 C 0.5220(4) 0.1801(5) 0.1367(4) 0.099(4) Uani 1 1 d . . .
H29A H 0.5118 0.1525 0.1413 0.119 Uiso 1 1 calc R . .
C30 C 0.4993(4) 0.2087(5) 0.1110(4) 0.102(4) Uani 1 1 d . . .
H30A H 0.4743 0.1996 0.0976 0.123 Uiso 1 1 calc R . .
C31 C 0.5123(4) 0.2468(4) 0.1057(4) 0.089(3) Uani 1 1 d . . .
H31A H 0.4963 0.2655 0.0890 0.107 Uiso 1 1 calc R . .
C32 C 0.5495(3) 0.2609(4) 0.1244(3) 0.074(3) Uani 1 1 d . . .
H32A H 0.5589 0.2888 0.1197 0.088 Uiso 1 1 calc R . .
C33 C 0.5725(3) 0.2343(3) 0.1495(3) 0.059(2) Uani 1 1 d . . .
C34 C 0.6103(3) 0.2500(3) 0.1696(3) 0.053(2) Uani 1 1 d . . .
C35 C 0.6345(3) 0.2212(3) 0.1968(3) 0.052(2) Uani 1 1 d . . .
C36 C 0.6210(3) 0.1776(3) 0.2021(3) 0.057(2) Uani 1 1 d . . .
C37 C 0.6435(3) 0.1485(3) 0.2275(3) 0.068(3) Uani 1 1 d . . .
H37A H 0.6679 0.1573 0.2422 0.082 Uiso 1 1 calc R . .
C38 C 0.6302(4) 0.1082(3) 0.2308(4) 0.085(3) Uani 1 1 d . . .
H38A H 0.6461 0.0889 0.2470 0.102 Uiso 1 1 calc R . .
C39 C 0.5946(5) 0.0949(4) 0.2113(4) 0.103(4) Uani 1 1 d . . .
H39A H 0.5854 0.0668 0.2148 0.124 Uiso 1 1 calc R . .
C40 C 0.5717(4) 0.1220(4) 0.1864(4) 0.093(4) Uani 1 1 d . . .
H40A H 0.5474 0.1122 0.1722 0.112 Uiso 1 1 calc R . .
C41 C 0.5843(3) 0.1640(3) 0.1821(3) 0.068(3) Uani 1 1 d . . .
C42 C 0.5599(3) 0.1933(3) 0.1552(3) 0.066(2) Uani 1 1 d . . .
C43 C 0.9189(4) 0.1186(3) 0.3814(4) 0.211(11) Uani 1 1 d GU . .
H43A H 0.9229 0.1036 0.4068 0.253 Uiso 1 1 calc R . .
C44 C 0.9390(3) 0.1055(3) 0.3450(5) 0.151(8) Uani 1 1 d G . .
H44A H 0.9566 0.0815 0.3455 0.182 Uiso 1 1 calc R . .
C45 C 0.9332(3) 0.1274(4) 0.3077(4) 0.248(18) Uani 1 1 d G . .
H45A H 0.9469 0.1184 0.2829 0.298 Uiso 1 1 calc R . .
C46 C 0.9074(4) 0.1625(3) 0.3069(3) 0.197(13) Uani 1 1 d G . .
H46A H 0.9034 0.1775 0.2815 0.237 Uiso 1 1 calc R . .
C47 C 0.8873(3) 0.1757(2) 0.3433(4) 0.143(8) Uani 1 1 d G . .
C56 C 0.8931(3) 0.1537(3) 0.3805(4) 0.100(4) Uani 1 1 d GU . .
C48 C 0.8628(3) 0.2109(3) 0.3388(4) 0.079(3) Uani 1 1 d . . .
C49 C 0.8427(4) 0.2209(4) 0.3792(4) 0.083(4) Uani 1 1 d . . .
C50 C 0.8460(4) 0.1977(3) 0.4175(3) 0.135(7) Uani 1 1 d G . .
C51 C 0.8227(4) 0.2102(3) 0.4522(4) 0.198(12) Uani 1 1 d G . .
H51A H 0.8041 0.2333 0.4500 0.238 Uiso 1 1 calc R . .
C52 C 0.8266(4) 0.1888(4) 0.4899(3) 0.158(7) Uani 1 1 d GU . .
H52A H 0.8106 0.1973 0.5136 0.189 Uiso 1 1 calc R . .
C53 C 0.8538(4) 0.1549(4) 0.4931(3) 0.161(7) Uani 1 1 d GU . .
H53A H 0.8564 0.1402 0.5189 0.193 Uiso 1 1 calc R . .
C54 C 0.8771(4) 0.1424(3) 0.4585(4) 0.139(5) Uani 1 1 d GU . .
H54A H 0.8958 0.1192 0.4606 0.167 Uiso 1 1 calc R . .
C55 C 0.8733(4) 0.1638(4) 0.4207(3) 0.146(6) Uani 1 1 d GU . .
O11 O 0.9752(4) -0.0248(4) -0.0248(4) 0.154(7) Uani 1 3 d S . .
O12 O 0.6346(7) 0.1346(7) 0.3654(7) 0.220(14) Uani 1 3 d S . .
O13 O 0.9287(4) 0.4287(4) 0.0713(4) 0.191(10) Uani 1 3 d S . .
O14 O 1.0424(5) 0.1092(5) 0.0059(5) 0.168(6) Uani 0.852(12) 1 d PDU A 1
C57 C 1.0714(6) 0.1269(6) 0.0226(5) 0.156(8) Uani 0.852(12) 1 d PDU A 1
H57 H 1.0851 0.1143 0.0458 0.187 Uiso 0.852(12) 1 calc PR A 1
N5 N 1.0844(7) 0.1647(6) 0.0082(6) 0.313(19) Uani 0.852(12) 1 d PDU A 1
C58 C 1.0853(7) 0.1694(6) -0.0392(6) 0.161(8) Uani 0.852(12) 1 d PDU A 1
H58A H 1.0792 0.1423 -0.0523 0.242 Uiso 0.852(12) 1 calc PR A 1
H58B H 1.1131 0.1791 -0.0480 0.242 Uiso 0.852(12) 1 calc PR A 1
H58C H 1.0641 0.1900 -0.0478 0.242 Uiso 0.852(12) 1 calc PR A 1
C59 C 1.1258(8) 0.1785(9) 0.0279(8) 0.257(17) Uani 0.852(12) 1 d PDU A 1
H59A H 1.1480 0.1779 0.0067 0.386 Uiso 0.852(12) 1 calc PR A 1
H59B H 1.1331 0.1594 0.0509 0.386 Uiso 0.852(12) 1 calc PR A 1
H59C H 1.1229 0.2071 0.0389 0.386 Uiso 0.852(12) 1 calc PR A 1
O15 O 1.1290(13) 0.1885(16) -0.0021(12) 0.093(17) Uani 0.148(12) 1 d PDU A 2
C60 C 1.1635(11) 0.2061(13) 0.0034(9) 0.045(13) Uani 0.148(12) 1 d PDU A 2
H60 H 1.1799 0.2162 -0.0193 0.054 Uiso 0.148(12) 1 calc PR A 2
N6 N 1.1761(10) 0.2100(11) 0.0438(9) 0.072(16) Uani 0.148(12) 1 d PDU A 2
C61 C 1.1624(14) 0.1771(15) 0.0735(11) 0.055(15) Uani 0.148(12) 1 d PDU A 2
H61A H 1.1534 0.1522 0.0578 0.082 Uiso 0.148(12) 1 calc PR A 2
H61B H 1.1389 0.1876 0.0903 0.082 Uiso 0.148(12) 1 calc PR A 2
H61C H 1.1857 0.1696 0.0921 0.082 Uiso 0.148(12) 1 calc PR A 2
C62 C 1.2192(13) 0.2263(18) 0.0503(16) 0.08(2) Uani 0.148(12) 1 d PDU A 2
H62A H 1.2264 0.2247 0.0801 0.115 Uiso 0.148(12) 1 calc PR A 2
H62B H 1.2206 0.2555 0.0410 0.115 Uiso 0.148(12) 1 calc PR A 2
H62C H 1.2391 0.2094 0.0341 0.115 Uiso 0.148(12) 1 calc PR A 2
O16 O 0.9222(9) 0.0132(8) 0.4327(9) 0.168(16) Uani 0.53(5) 1 d PU B 1
O17 O 0.900(4) -0.045(4) 0.493(3) 0.50(7) Uani 0.47(5) 1 d PU B 2


_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 O9 2.108(9) . ?
Mn1 O1 2.239(6) 11_556 ?
Mn1 O1 2.239(6) . ?
Mn1 O1 2.239(6) 8_645 ?
Mn1 N1 2.342(6) 11_556 ?
Mn1 N1 2.342(6) . ?
Mn1 N1 2.342(6) 8_645 ?
Mn2 O10 2.088(5) . ?
Mn2 O5 2.220(6) 8_645 ?
Mn2 O3 2.235(6) . ?
Mn2 O7 2.238(7) 11_556 ?
Mn2 N4 2.325(8) 11_556 ?
Mn2 N2 2.337(7) . ?
Mn2 N3 2.356(7) 8_645 ?
Mn3 O10 1.972(5) . ?
Mn3 O2 1.988(6) 11_556 ?
Mn3 O4 1.998(6) . ?
Mn3 O10 1.999(5) 8_645 ?
Mn3 O9 2.000(4) . ?
Mn3 O8 2.021(7) . ?
Mn3 Mn3 2.997(2) 8_645 ?
Mn3 Mn3 2.997(2) 11_556 ?
Mn3 Mn4 3.020(2) . ?
Mn4 O6 2.023(5) 11_556 ?
Mn4 O6 2.023(5) . ?
Mn4 O6 2.023(5) 8_645 ?
Mn4 O10 2.027(6) 8_645 ?
Mn4 O10 2.027(5) 11_556 ?
Mn4 O10 2.027(5) . ?
Mn4 Mn3 3.020(2) 8_645 ?
Mn4 Mn3 3.020(2) 11_556 ?
O1 C7 1.228(10) . ?
O2 N1 1.308(8) . ?
O2 Mn3 1.988(6) 8_645 ?
O3 C21 1.240(10) . ?
O4 N2 1.312(8) . ?
O5 C34 1.219(10) . ?
O5 Mn2 2.220(6) 11_556 ?
O6 N3 1.306(8) . ?
O7 C49 1.235(14) . ?
O7 Mn2 2.238(7) 8_645 ?
O8 N4 1.317(10) . ?
O9 Mn3 2.000(4) 8_645 ?
O9 Mn3 2.000(4) 11_556 ?
O10 Mn3 1.999(5) 11_556 ?
N1 C6 1.327(10) . ?
N2 C20 1.325(11) . ?
N3 C35 1.306(10) . ?
N3 Mn2 2.356(7) 11_556 ?
N4 C48 1.316(13) . ?
N4 Mn2 2.325(8) 8_645 ?
C1 C2 1.35(2) . ?
C1 C14 1.417(16) . ?
C1 H1A 0.9500 . ?
C2 C3 1.33(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.393(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.400(14) . ?
C4 H4A 0.9500 . ?
C5 C14 1.392(13) . ?
C5 C6 1.453(12) . ?
C6 C7 1.481(12) . ?
C7 C8 1.443(13) . ?
C8 C9 1.358(15) . ?
C8 C13 1.433(15) . ?
C9 C10 1.390(16) . ?
C9 H9A 0.9500 . ?
C10 C11 1.34(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.43(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.400(17) . ?
C12 H12A 0.9500 . ?
C13 C14 1.426(16) . ?
C15 C28 1.388(14) . ?
C15 C16 1.405(18) . ?
C15 H15A 0.9500 . ?
C16 C17 1.365(18) . ?
C16 H16A 0.9500 . ?
C17 C18 1.385(14) . ?
C17 H17A 0.9500 . ?
C18 C19 1.406(13) . ?
C18 H18A 0.9500 . ?
C19 C28 1.418(14) . ?
C19 C20 1.442(12) . ?
C20 C21 1.482(12) . ?
C21 C22 1.476(13) . ?
C22 C27 1.379(13) . ?
C22 C23 1.404(14) . ?
C23 C24 1.361(15) . ?
C23 H23A 0.9500 . ?
C24 C25 1.394(17) . ?
C24 H24A 0.9500 . ?
C25 C26 1.302(16) . ?
C25 H25A 0.9500 . ?
C26 C27 1.415(14) . ?
C26 H26A 0.9500 . ?
C27 C28 1.500(14) . ?
C29 C42 1.411(15) . ?
C29 C30 1.423(19) . ?
C29 H29A 0.9500 . ?
C30 C31 1.296(17) . ?
C30 H30A 0.9500 . ?
C31 C32 1.403(15) . ?
C31 H31A 0.9500 . ?
C32 C33 1.376(14) . ?
C32 H32A 0.9500 . ?
C33 C42 1.381(13) . ?
C33 C34 1.454(12) . ?
C34 C35 1.479(13) . ?
C35 C36 1.465(12) . ?
C36 C41 1.404(13) . ?
C36 C37 1.425(14) . ?
C37 C38 1.356(13) . ?
C37 H37A 0.9500 . ?
C38 C39 1.364(18) . ?
C38 H38A 0.9500 . ?
C39 C40 1.381(18) . ?
C39 H39A 0.9500 . ?
C40 C41 1.404(15) . ?
C40 H40A 0.9500 . ?
C41 C42 1.486(15) . ?
C43 C44 1.3900 . ?
C43 C56 1.3900 . ?
C43 H43A 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46A 0.9500 . ?
C47 C48 1.376(12) . ?
C47 C56 1.3900 . ?
C56 C55 1.463(14) . ?
C48 C49 1.475(18) . ?
C49 C50 1.433(13) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51A 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52A 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53A 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54A 0.9500 . ?
O14 C57 1.208(9) . ?
C57 N5 1.353(10) . ?
C57 H57 0.9500 . ?
N5 C58 1.519(10) . ?
N5 C59 1.527(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O15 C60 1.247(10) . ?
C60 N6 1.355(10) . ?
C60 H60 0.9500 . ?
N6 C61 1.479(10) . ?
N6 C62 1.484(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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
O9 Mn1 O1 132.25(16) . 11_556 ?
O9 Mn1 O1 132.25(16) . . ?
O1 Mn1 O1 79.7(2) 11_556 . ?
O9 Mn1 O1 132.25(16) . 8_645 ?
O1 Mn1 O1 79.7(2) 11_556 8_645 ?
O1 Mn1 O1 79.7(2) . 8_645 ?
O9 Mn1 N1 75.50(16) . 11_556 ?
O1 Mn1 N1 68.5(2) 11_556 11_556 ?
O1 Mn1 N1 148.1(2) . 11_556 ?
O1 Mn1 N1 91.3(2) 8_645 11_556 ?
O9 Mn1 N1 75.50(16) . . ?
O1 Mn1 N1 91.3(2) 11_556 . ?
O1 Mn1 N1 68.5(2) . . ?
O1 Mn1 N1 148.1(2) 8_645 . ?
N1 Mn1 N1 113.95(13) 11_556 . ?
O9 Mn1 N1 75.50(16) . 8_645 ?
O1 Mn1 N1 148.1(2) 11_556 8_645 ?
O1 Mn1 N1 91.3(2) . 8_645 ?
O1 Mn1 N1 68.5(2) 8_645 8_645 ?
N1 Mn1 N1 113.95(13) 11_556 8_645 ?
N1 Mn1 N1 113.95(13) . 8_645 ?
O10 Mn2 O5 130.0(2) . 8_645 ?
O10 Mn2 O3 131.8(2) . . ?
O5 Mn2 O3 80.9(2) 8_645 . ?
O10 Mn2 O7 131.8(2) . 11_556 ?
O5 Mn2 O7 81.9(3) 8_645 11_556 ?
O3 Mn2 O7 81.4(2) . 11_556 ?
O10 Mn2 N4 77.4(3) . 11_556 ?
O5 Mn2 N4 149.8(3) 8_645 11_556 ?
O3 Mn2 N4 88.3(2) . 11_556 ?
O7 Mn2 N4 68.7(3) 11_556 11_556 ?
O10 Mn2 N2 76.6(2) . . ?
O5 Mn2 N2 86.0(2) 8_645 . ?
O3 Mn2 N2 69.1(2) . . ?
O7 Mn2 N2 149.5(2) 11_556 . ?
N4 Mn2 N2 116.4(2) 11_556 . ?
O10 Mn2 N3 76.5(2) . 8_645 ?
O5 Mn2 N3 68.8(2) 8_645 8_645 ?
O3 Mn2 N3 148.8(2) . 8_645 ?
O7 Mn2 N3 87.0(3) 11_556 8_645 ?
N4 Mn2 N3 114.2(2) 11_556 8_645 ?
N2 Mn2 N3 114.4(2) . 8_645 ?
O10 Mn3 O2 169.8(2) . 11_556 ?
O10 Mn3 O4 90.6(2) . . ?
O2 Mn3 O4 86.9(2) 11_556 . ?
O10 Mn3 O10 82.7(3) . 8_645 ?
O2 Mn3 O10 100.6(2) 11_556 8_645 ?
O4 Mn3 O10 171.4(2) . 8_645 ?
O10 Mn3 O9 82.3(2) . . ?
O2 Mn3 O9 88.6(2) 11_556 . ?
O4 Mn3 O9 102.9(2) . . ?
O10 Mn3 O9 81.7(2) 8_645 . ?
O10 Mn3 O8 103.5(2) . . ?
O2 Mn3 O8 86.2(2) 11_556 . ?
O4 Mn3 O8 86.6(3) . . ?
O10 Mn3 O8 89.6(2) 8_645 . ?
O9 Mn3 O8 168.9(2) . . ?
O10 Mn3 Mn3 84.83(15) . 8_645 ?
O2 Mn3 Mn3 91.49(17) 11_556 8_645 ?
O4 Mn3 Mn3 144.33(18) . 8_645 ?
O10 Mn3 Mn3 40.66(15) 8_645 8_645 ?
O9 Mn3 Mn3 41.47(14) . 8_645 ?
O8 Mn3 Mn3 128.83(19) . 8_645 ?
O10 Mn3 Mn3 41.33(15) . 11_556 ?
O2 Mn3 Mn3 129.03(16) 11_556 11_556 ?
O4 Mn3 Mn3 94.20(17) . 11_556 ?
O10 Mn3 Mn3 84.40(15) 8_645 11_556 ?
O9 Mn3 Mn3 41.47(14) . 11_556 ?
O8 Mn3 Mn3 144.76(18) . 11_556 ?
Mn3 Mn3 Mn3 60.0 8_645 11_556 ?
O10 Mn3 Mn4 41.65(16) . . ?
O2 Mn3 Mn4 142.36(18) 11_556 . ?
O4 Mn3 Mn4 130.71(17) . . ?
O10 Mn3 Mn4 41.76(15) 8_645 . ?
O9 Mn3 Mn4 85.1(2) . . ?
O8 Mn3 Mn4 93.00(18) . . ?
Mn3 Mn3 Mn4 60.24(3) 8_645 . ?
Mn3 Mn3 Mn4 60.24(3) 11_556 . ?
O6 Mn4 O6 87.5(2) 11_556 . ?
O6 Mn4 O6 87.5(2) 11_556 8_645 ?
O6 Mn4 O6 87.5(2) . 8_645 ?
O6 Mn4 O10 88.8(2) 11_556 8_645 ?
O6 Mn4 O10 167.7(2) . 8_645 ?
O6 Mn4 O10 104.0(2) 8_645 8_645 ?
O6 Mn4 O10 104.0(2) 11_556 11_556 ?
O6 Mn4 O10 88.8(2) . 11_556 ?
O6 Mn4 O10 167.7(2) 8_645 11_556 ?
O10 Mn4 O10 80.7(2) 8_645 11_556 ?
O6 Mn4 O10 167.7(2) 11_556 . ?
O6 Mn4 O10 104.0(2) . . ?
O6 Mn4 O10 88.8(2) 8_645 . ?
O10 Mn4 O10 80.7(2) 8_645 . ?
O10 Mn4 O10 80.7(2) 11_556 . ?
O6 Mn4 Mn3 92.84(15) 11_556 8_645 ?
O6 Mn4 Mn3 128.25(15) . 8_645 ?
O6 Mn4 Mn3 144.25(16) 8_645 8_645 ?
O10 Mn4 Mn3 40.29(15) 8_645 8_645 ?
O10 Mn4 Mn3 41.05(15) 11_556 8_645 ?
O10 Mn4 Mn3 83.35(15) . 8_645 ?
O6 Mn4 Mn3 128.25(15) 11_556 . ?
O6 Mn4 Mn3 144.25(16) . . ?
O6 Mn4 Mn3 92.84(15) 8_645 . ?
O10 Mn4 Mn3 41.05(15) 8_645 . ?
O10 Mn4 Mn3 83.35(15) 11_556 . ?
O10 Mn4 Mn3 40.29(15) . . ?
Mn3 Mn4 Mn3 59.51(5) 8_645 . ?
O6 Mn4 Mn3 144.25(16) 11_556 11_556 ?
O6 Mn4 Mn3 92.84(15) . 11_556 ?
O6 Mn4 Mn3 128.25(15) 8_645 11_556 ?
O10 Mn4 Mn3 83.35(15) 8_645 11_556 ?
O10 Mn4 Mn3 40.29(15) 11_556 11_556 ?
O10 Mn4 Mn3 41.05(15) . 11_556 ?
Mn3 Mn4 Mn3 59.51(5) 8_645 11_556 ?
Mn3 Mn4 Mn3 59.51(5) . 11_556 ?
C7 O1 Mn1 120.6(5) . . ?
N1 O2 Mn3 118.6(5) . 8_645 ?
C21 O3 Mn2 117.7(6) . . ?
N2 O4 Mn3 117.0(5) . . ?
C34 O5 Mn2 119.3(6) . 11_556 ?
N3 O6 Mn4 118.3(4) . . ?
C49 O7 Mn2 119.7(7) . 8_645 ?
N4 O8 Mn3 117.8(5) . . ?
Mn3 O9 Mn3 97.1(3) 8_645 . ?
Mn3 O9 Mn3 97.1(3) 8_645 11_556 ?
Mn3 O9 Mn3 97.1(3) . 11_556 ?
Mn3 O9 Mn1 120.1(2) 8_645 . ?
Mn3 O9 Mn1 120.1(2) . . ?
Mn3 O9 Mn1 120.1(2) 11_556 . ?
Mn3 O10 Mn3 98.0(2) . 11_556 ?
Mn3 O10 Mn4 98.1(2) . . ?
Mn3 O10 Mn4 97.2(2) 11_556 . ?
Mn3 O10 Mn2 119.8(3) . . ?
Mn3 O10 Mn2 119.1(3) 11_556 . ?
Mn4 O10 Mn2 119.8(3) . . ?
O2 N1 C6 117.8(6) . . ?
O2 N1 Mn1 123.2(5) . . ?
C6 N1 Mn1 119.0(5) . . ?
O4 N2 C20 118.3(7) . . ?
O4 N2 Mn2 122.8(5) . . ?
C20 N2 Mn2 118.3(5) . . ?
O6 N3 C35 120.2(7) . . ?
O6 N3 Mn2 122.3(5) . 11_556 ?
C35 N3 Mn2 117.3(5) . 11_556 ?
C48 N4 O8 119.5(9) . . ?
C48 N4 Mn2 118.0(7) . 8_645 ?
O8 N4 Mn2 122.0(5) . 8_645 ?
C2 C1 C14 123.2(12) . . ?
C2 C1 H1A 118.4 . . ?
C14 C1 H1A 118.4 . . ?
C3 C2 C1 118.7(11) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 122.3(13) . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 H3A 118.9 . . ?
C3 C4 C5 119.4(11) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C14 C5 C4 119.0(8) . . ?
C14 C5 C6 118.7(9) . . ?
C4 C5 C6 122.2(8) . . ?
N1 C6 C5 128.4(8) . . ?
N1 C6 C7 110.4(7) . . ?
C5 C6 C7 121.2(8) . . ?
O1 C7 C8 121.5(8) . . ?
O1 C7 C6 120.8(7) . . ?
C8 C7 C6 117.6(8) . . ?
C9 C8 C13 121.7(10) . . ?
C9 C8 C7 119.2(10) . . ?
C13 C8 C7 119.1(9) . . ?
C8 C9 C10 120.8(12) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C11 C10 C9 119.6(14) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 121.5(13) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C13 C12 C11 119.3(14) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C14 121.2(12) . . ?
C12 C13 C8 116.9(13) . . ?
C14 C13 C8 121.8(9) . . ?
C5 C14 C1 117.3(11) . . ?
C5 C14 C13 121.1(9) . . ?
C1 C14 C13 121.5(11) . . ?
C28 C15 C16 120.5(11) . . ?
C28 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C17 C16 C15 120.6(10) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 119.8(11) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C17 C18 C19 121.1(11) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C18 C19 C28 118.8(9) . . ?
C18 C19 C20 121.5(9) . . ?
C28 C19 C20 119.7(8) . . ?
N2 C20 C19 130.2(8) . . ?
N2 C20 C21 109.0(7) . . ?
C19 C20 C21 120.7(8) . . ?
O3 C21 C22 119.3(8) . . ?
O3 C21 C20 122.8(8) . . ?
C22 C21 C20 117.9(8) . . ?
C27 C22 C23 121.0(9) . . ?
C27 C22 C21 121.0(9) . . ?
C23 C22 C21 117.9(8) . . ?
C24 C23 C22 119.1(10) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C23 C24 C25 119.1(11) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
C26 C25 C24 122.3(10) . . ?
C26 C25 H25A 118.8 . . ?
C24 C25 H25A 118.8 . . ?
C25 C26 C27 120.9(10) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C22 C27 C26 117.5(10) . . ?
C22 C27 C28 120.4(9) . . ?
C26 C27 C28 122.0(9) . . ?
C15 C28 C19 119.0(10) . . ?
C15 C28 C27 121.0(10) . . ?
C19 C28 C27 120.0(8) . . ?
C42 C29 C30 119.0(12) . . ?
C42 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
C31 C30 C29 120.9(11) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 121.1(12) . . ?
C30 C31 H31A 119.4 . . ?
C32 C31 H31A 119.4 . . ?
C33 C32 C31 120.0(11) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C42 120.4(9) . . ?
C32 C33 C34 119.1(9) . . ?
C42 C33 C34 120.5(9) . . ?
O5 C34 C33 119.9(8) . . ?
O5 C34 C35 121.6(8) . . ?
C33 C34 C35 118.5(8) . . ?
N3 C35 C36 128.8(8) . . ?
N3 C35 C34 110.8(7) . . ?
C36 C35 C34 120.4(7) . . ?
C41 C36 C37 118.5(8) . . ?
C41 C36 C35 119.0(9) . . ?
C37 C36 C35 122.5(8) . . ?
C38 C37 C36 120.3(11) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C37 C38 C39 121.2(12) . . ?
C37 C38 H38A 119.4 . . ?
C39 C38 H38A 119.4 . . ?
C38 C39 C40 120.6(11) . . ?
C38 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
C39 C40 C41 120.1(11) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C40 C41 C36 119.3(11) . . ?
C40 C41 C42 120.5(10) . . ?
C36 C41 C42 120.2(8) . . ?
C33 C42 C29 118.5(11) . . ?
C33 C42 C41 121.5(8) . . ?
C29 C42 C41 120.0(10) . . ?
C44 C43 C56 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C56 C43 H43A 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C48 C47 C46 114.8(10) . . ?
C48 C47 C56 125.2(10) . . ?
C46 C47 C56 120.0 . . ?
C47 C56 C43 120.0 . . ?
C47 C56 C55 125.4(9) . . ?
C43 C56 C55 114.6(9) . . ?
N4 C48 C47 139.2(13) . . ?
N4 C48 C49 111.2(10) . . ?
C47 C48 C49 109.4(11) . . ?
O7 C49 C50 112.9(14) . . ?
O7 C49 C48 120.0(10) . . ?
C50 C49 C48 127.0(13) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C49 119.3(12) . . ?
C55 C50 C49 120.7(12) . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 C56 127.7(10) . . ?
C50 C55 C56 112.2(10) . . ?
O14 C57 N5 120.2(12) . . ?
O14 C57 H57 119.9 . . ?
N5 C57 H57 119.9 . . ?
C57 N5 C58 115.5(11) . . ?
C57 N5 C59 112.5(11) . . ?
C58 N5 C59 111.4(10) . . ?
O15 C60 N6 116.0(13) . . ?
O15 C60 H60 122.0 . . ?
N6 C60 H60 122.0 . . ?
C60 N6 C61 117.1(12) . . ?
C60 N6 C62 116.1(12) . . ?
C61 N6 C62 115.7(11) . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Mn3 Mn4 O6 173.9(3) . . . 11_556 ?
O2 Mn3 Mn4 O6 -20.8(3) 11_556 . . 11_556 ?
O4 Mn3 Mn4 O6 155.1(3) . . . 11_556 ?
O10 Mn3 Mn4 O6 -19.2(3) 8_645 . . 11_556 ?
O9 Mn3 Mn4 O6 -102.1(2) . . . 11_556 ?
O8 Mn3 Mn4 O6 66.9(3) . . . 11_556 ?
Mn3 Mn3 Mn4 O6 -67.0(2) 8_645 . . 11_556 ?
Mn3 Mn3 Mn4 O6 -137.3(2) 11_556 . . 11_556 ?
O10 Mn3 Mn4 O6 -4.8(3) . . . . ?
O2 Mn3 Mn4 O6 160.5(4) 11_556 . . . ?
O4 Mn3 Mn4 O6 -23.6(4) . . . . ?
O10 Mn3 Mn4 O6 162.1(4) 8_645 . . . ?
O9 Mn3 Mn4 O6 79.2(3) . . . . ?
O8 Mn3 Mn4 O6 -111.8(3) . . . . ?
Mn3 Mn3 Mn4 O6 114.3(3) 8_645 . . . ?
Mn3 Mn3 Mn4 O6 44.0(3) 11_556 . . . ?
O10 Mn3 Mn4 O6 84.9(3) . . . 8_645 ?
O2 Mn3 Mn4 O6 -109.8(3) 11_556 . . 8_645 ?
O4 Mn3 Mn4 O6 66.0(3) . . . 8_645 ?
O10 Mn3 Mn4 O6 -108.2(3) 8_645 . . 8_645 ?
O9 Mn3 Mn4 O6 168.81(15) . . . 8_645 ?
O8 Mn3 Mn4 O6 -22.1(2) . . . 8_645 ?
Mn3 Mn3 Mn4 O6 -156.03(15) 8_645 . . 8_645 ?
Mn3 Mn3 Mn4 O6 133.64(15) 11_556 . . 8_645 ?
O10 Mn3 Mn4 O10 -166.9(3) . . . 8_645 ?
O2 Mn3 Mn4 O10 -1.6(3) 11_556 . . 8_645 ?
O4 Mn3 Mn4 O10 174.2(3) . . . 8_645 ?
O9 Mn3 Mn4 O10 -83.0(2) . . . 8_645 ?
O8 Mn3 Mn4 O10 86.1(3) . . . 8_645 ?
Mn3 Mn3 Mn4 O10 -47.8(2) 8_645 . . 8_645 ?
Mn3 Mn3 Mn4 O10 -118.1(2) 11_556 . . 8_645 ?
O10 Mn3 Mn4 O10 -83.45(17) . . . 11_556 ?
O2 Mn3 Mn4 O10 81.9(3) 11_556 . . 11_556 ?
O4 Mn3 Mn4 O10 -102.3(3) . . . 11_556 ?
O10 Mn3 Mn4 O10 83.47(16) 8_645 . . 11_556 ?
O9 Mn3 Mn4 O10 0.50(15) . . . 11_556 ?
O8 Mn3 Mn4 O10 169.5(2) . . . 11_556 ?
Mn3 Mn3 Mn4 O10 35.67(15) 8_645 . . 11_556 ?
Mn3 Mn3 Mn4 O10 -34.66(15) 11_556 . . 11_556 ?
O2 Mn3 Mn4 O10 165.3(4) 11_556 . . . ?
O4 Mn3 Mn4 O10 -18.8(3) . . . . ?
O10 Mn3 Mn4 O10 166.9(3) 8_645 . . . ?
O9 Mn3 Mn4 O10 84.0(2) . . . . ?
O8 Mn3 Mn4 O10 -107.0(3) . . . . ?
Mn3 Mn3 Mn4 O10 119.1(2) 8_645 . . . ?
Mn3 Mn3 Mn4 O10 48.8(2) 11_556 . . . ?
O10 Mn3 Mn4 Mn3 -119.1(2) . . . 8_645 ?
O2 Mn3 Mn4 Mn3 46.2(3) 11_556 . . 8_645 ?
O4 Mn3 Mn4 Mn3 -138.0(2) . . . 8_645 ?
O10 Mn3 Mn4 Mn3 47.8(2) 8_645 . . 8_645 ?
O9 Mn3 Mn4 Mn3 -35.16(14) . . . 8_645 ?
O8 Mn3 Mn4 Mn3 133.9(2) . . . 8_645 ?
Mn3 Mn3 Mn4 Mn3 -70.33(2) 11_556 . . 8_645 ?
O10 Mn3 Mn4 Mn3 -48.8(2) . . . 11_556 ?
O2 Mn3 Mn4 Mn3 116.5(3) 11_556 . . 11_556 ?
O4 Mn3 Mn4 Mn3 -67.6(2) . . . 11_556 ?
O10 Mn3 Mn4 Mn3 118.1(2) 8_645 . . 11_556 ?
O9 Mn3 Mn4 Mn3 35.16(14) . . . 11_556 ?
O8 Mn3 Mn4 Mn3 -155.8(2) . . . 11_556 ?
Mn3 Mn3 Mn4 Mn3 70.33(2) 8_645 . . 11_556 ?
O9 Mn1 O1 C7 51.6(7) . . . . ?
O1 Mn1 O1 C7 -87.8(7) 11_556 . . . ?
O1 Mn1 O1 C7 -169.1(6) 8_645 . . . ?
N1 Mn1 O1 C7 -93.3(7) 11_556 . . . ?
N1 Mn1 O1 C7 7.8(6) . . . . ?
N1 Mn1 O1 C7 123.1(6) 8_645 . . . ?
O10 Mn2 O3 C21 61.7(7) . . . . ?
O5 Mn2 O3 C21 -75.0(6) 8_645 . . . ?
O7 Mn2 O3 C21 -158.1(6) 11_556 . . . ?
N4 Mn2 O3 C21 133.2(6) 11_556 . . . ?
N2 Mn2 O3 C21 14.1(6) . . . . ?
N3 Mn2 O3 C21 -88.8(7) 8_645 . . . ?
O10 Mn3 O4 N2 -11.0(5) . . . . ?
O2 Mn3 O4 N2 178.8(5) 11_556 . . . ?
O10 Mn3 O4 N2 28.0(18) 8_645 . . . ?
O9 Mn3 O4 N2 -93.3(5) . . . . ?
O8 Mn3 O4 N2 92.4(5) . . . . ?
Mn3 Mn3 O4 N2 -93.0(6) 8_645 . . . ?
Mn3 Mn3 O4 N2 -52.3(5) 11_556 . . . ?
Mn4 Mn3 O4 N2 1.3(6) . . . . ?
O6 Mn4 O6 N3 93.5(6) 11_556 . . . ?
O6 Mn4 O6 N3 -178.9(5) 8_645 . . . ?
O10 Mn4 O6 N3 20.7(13) 8_645 . . . ?
O10 Mn4 O6 N3 -10.6(5) 11_556 . . . ?
O10 Mn4 O6 N3 -90.8(5) . . . . ?
Mn3 Mn4 O6 N3 1.8(6) 8_645 . . . ?
Mn3 Mn4 O6 N3 -87.6(5) . . . . ?
Mn3 Mn4 O6 N3 -50.7(5) 11_556 . . . ?
O10 Mn3 O8 N4 -93.3(6) . . . . ?
O2 Mn3 O8 N4 89.8(6) 11_556 . . . ?
O4 Mn3 O8 N4 176.9(6) . . . . ?
O10 Mn3 O8 N4 -10.8(6) 8_645 . . . ?
O9 Mn3 O8 N4 27.5(17) . . . . ?
Mn3 Mn3 O8 N4 1.0(7) 8_645 . . . ?
Mn3 Mn3 O8 N4 -90.6(6) 11_556 . . . ?
Mn4 Mn3 O8 N4 -52.5(5) . . . . ?
O10 Mn3 O9 Mn3 90.8(3) . . . 8_645 ?
O2 Mn3 O9 Mn3 -93.8(3) 11_556 . . 8_645 ?
O4 Mn3 O9 Mn3 179.7(2) . . . 8_645 ?
O10 Mn3 O9 Mn3 7.1(2) 8_645 . . 8_645 ?
O8 Mn3 O9 Mn3 -31.7(16) . . . 8_645 ?
Mn3 Mn3 O9 Mn3 98.0(4) 11_556 . . 8_645 ?
Mn4 Mn3 O9 Mn3 49.02(18) . . . 8_645 ?
O10 Mn3 O9 Mn3 -7.2(2) . . . 11_556 ?
O2 Mn3 O9 Mn3 168.1(3) 11_556 . . 11_556 ?
O4 Mn3 O9 Mn3 81.7(3) . . . 11_556 ?
O10 Mn3 O9 Mn3 -90.9(3) 8_645 . . 11_556 ?
O8 Mn3 O9 Mn3 -129.8(13) . . . 11_556 ?
Mn3 Mn3 O9 Mn3 -98.0(4) 8_645 . . 11_556 ?
Mn4 Mn3 O9 Mn3 -49.02(18) . . . 11_556 ?
O10 Mn3 O9 Mn1 -138.18(16) . . . . ?
O2 Mn3 O9 Mn1 37.15(18) 11_556 . . . ?
O4 Mn3 O9 Mn1 -49.31(18) . . . . ?
O10 Mn3 O9 Mn1 138.09(15) 8_645 . . . ?
O8 Mn3 O9 Mn1 99.3(14) . . . . ?
Mn3 Mn3 O9 Mn1 130.98(18) 8_645 . . . ?
Mn3 Mn3 O9 Mn1 -130.98(18) 11_556 . . . ?
Mn4 Mn3 O9 Mn1 180.0 . . . . ?
O1 Mn1 O9 Mn3 42.4(2) 11_556 . . 8_645 ?
O1 Mn1 O9 Mn3 -77.6(2) . . . 8_645 ?
O1 Mn1 O9 Mn3 162.4(2) 8_645 . . 8_645 ?
N1 Mn1 O9 Mn3 84.09(15) 11_556 . . 8_645 ?
N1 Mn1 O9 Mn3 -35.91(15) . . . 8_645 ?
N1 Mn1 O9 Mn3 -155.91(15) 8_645 . . 8_645 ?
O1 Mn1 O9 Mn3 -77.6(2) 11_556 . . . ?
O1 Mn1 O9 Mn3 162.4(2) . . . . ?
O1 Mn1 O9 Mn3 42.4(2) 8_645 . . . ?
N1 Mn1 O9 Mn3 -35.91(15) 11_556 . . . ?
N1 Mn1 O9 Mn3 -155.91(15) . . . . ?
N1 Mn1 O9 Mn3 84.09(15) 8_645 . . . ?
O1 Mn1 O9 Mn3 162.4(2) 11_556 . . 11_556 ?
O1 Mn1 O9 Mn3 42.4(2) . . . 11_556 ?
O1 Mn1 O9 Mn3 -77.6(2) 8_645 . . 11_556 ?
N1 Mn1 O9 Mn3 -155.91(15) 11_556 . . 11_556 ?
N1 Mn1 O9 Mn3 84.09(15) . . . 11_556 ?
N1 Mn1 O9 Mn3 -35.91(15) 8_645 . . 11_556 ?
O2 Mn3 O10 Mn3 -20.2(14) 11_556 . . 11_556 ?
O4 Mn3 O10 Mn3 -95.7(2) . . . 11_556 ?
O10 Mn3 O10 Mn3 89.8(2) 8_645 . . 11_556 ?
O9 Mn3 O10 Mn3 7.2(2) . . . 11_556 ?
O8 Mn3 O10 Mn3 177.6(2) . . . 11_556 ?
Mn3 Mn3 O10 Mn3 48.89(16) 8_645 . . 11_556 ?
Mn4 Mn3 O10 Mn3 98.5(2) . . . 11_556 ?
O2 Mn3 O10 Mn4 -118.7(13) 11_556 . . . ?
O4 Mn3 O10 Mn4 165.8(2) . . . . ?
O10 Mn3 O10 Mn4 -8.7(2) 8_645 . . . ?
O9 Mn3 O10 Mn4 -91.3(2) . . . . ?
O8 Mn3 O10 Mn4 79.1(3) . . . . ?
Mn3 Mn3 O10 Mn4 -49.60(16) 8_645 . . . ?
Mn3 Mn3 O10 Mn4 -98.5(2) 11_556 . . . ?
O2 Mn3 O10 Mn2 110.0(13) 11_556 . . . ?
O4 Mn3 O10 Mn2 34.6(3) . . . . ?
O10 Mn3 O10 Mn2 -140.0(3) 8_645 . . . ?
O9 Mn3 O10 Mn2 137.5(3) . . . . ?
O8 Mn3 O10 Mn2 -52.1(3) . . . . ?
Mn3 Mn3 O10 Mn2 179.2(3) 8_645 . . . ?
Mn3 Mn3 O10 Mn2 130.3(4) 11_556 . . . ?
Mn4 Mn3 O10 Mn2 -131.3(4) . . . . ?
O6 Mn4 O10 Mn3 -23.1(11) 11_556 . . . ?
O6 Mn4 O10 Mn3 177.1(2) . . . . ?
O6 Mn4 O10 Mn3 -95.8(2) 8_645 . . . ?
O10 Mn4 O10 Mn3 8.7(2) 8_645 . . . ?
O10 Mn4 O10 Mn3 90.67(7) 11_556 . . . ?
Mn3 Mn4 O10 Mn3 49.28(16) 8_645 . . . ?
Mn3 Mn4 O10 Mn3 99.2(3) 11_556 . . . ?
O6 Mn4 O10 Mn3 -122.3(10) 11_556 . . 11_556 ?
O6 Mn4 O10 Mn3 77.9(2) . . . 11_556 ?
O6 Mn4 O10 Mn3 165.0(2) 8_645 . . 11_556 ?
O10 Mn4 O10 Mn3 -90.53(6) 8_645 . . 11_556 ?
O10 Mn4 O10 Mn3 -8.5(2) 11_556 . . 11_556 ?
Mn3 Mn4 O10 Mn3 -49.92(16) 8_645 . . 11_556 ?
Mn3 Mn4 O10 Mn3 -99.2(3) . . . 11_556 ?
O6 Mn4 O10 Mn2 108.1(10) 11_556 . . . ?
O6 Mn4 O10 Mn2 -51.6(3) . . . . ?
O6 Mn4 O10 Mn2 35.5(3) 8_645 . . . ?
O10 Mn4 O10 Mn2 140.0(4) 8_645 . . . ?
O10 Mn4 O10 Mn2 -138.0(4) 11_556 . . . ?
Mn3 Mn4 O10 Mn2 -179.4(3) 8_645 . . . ?
Mn3 Mn4 O10 Mn2 131.3(4) . . . . ?
Mn3 Mn4 O10 Mn2 -129.5(4) 11_556 . . . ?
O5 Mn2 O10 Mn3 38.2(4) 8_645 . . . ?
O3 Mn2 O10 Mn3 -79.9(4) . . . . ?
O7 Mn2 O10 Mn3 158.2(3) 11_556 . . . ?
N4 Mn2 O10 Mn3 -156.1(3) 11_556 . . . ?
N2 Mn2 O10 Mn3 -34.7(3) . . . . ?
N3 Mn2 O10 Mn3 84.9(3) 8_645 . . . ?
O5 Mn2 O10 Mn3 158.4(3) 8_645 . . 11_556 ?
O3 Mn2 O10 Mn3 40.3(4) . . . 11_556 ?
O7 Mn2 O10 Mn3 -81.6(4) 11_556 . . 11_556 ?
N4 Mn2 O10 Mn3 -35.9(3) 11_556 . . 11_556 ?
N2 Mn2 O10 Mn3 85.5(3) . . . 11_556 ?
N3 Mn2 O10 Mn3 -154.9(3) 8_645 . . 11_556 ?
O5 Mn2 O10 Mn4 -82.7(4) 8_645 . . . ?
O3 Mn2 O10 Mn4 159.1(3) . . . . ?
O7 Mn2 O10 Mn4 37.3(5) 11_556 . . . ?
N4 Mn2 O10 Mn4 83.0(3) 11_556 . . . ?
N2 Mn2 O10 Mn4 -155.6(3) . . . . ?
N3 Mn2 O10 Mn4 -36.1(3) 8_645 . . . ?
Mn3 O2 N1 C6 172.5(5) 8_645 . . . ?
Mn3 O2 N1 Mn1 -8.8(7) 8_645 . . . ?
O9 Mn1 N1 O2 26.3(5) . . . . ?
O1 Mn1 N1 O2 -107.3(5) 11_556 . . . ?
O1 Mn1 N1 O2 174.3(6) . . . . ?
O1 Mn1 N1 O2 -179.8(5) 8_645 . . . ?
N1 Mn1 N1 O2 -40.3(6) 11_556 . . . ?
N1 Mn1 N1 O2 92.8(5) 8_645 . . . ?
O9 Mn1 N1 C6 -155.1(6) . . . . ?
O1 Mn1 N1 C6 71.4(6) 11_556 . . . ?
O1 Mn1 N1 C6 -7.0(5) . . . . ?
O1 Mn1 N1 C6 -1.2(8) 8_645 . . . ?
N1 Mn1 N1 C6 138.4(5) 11_556 . . . ?
N1 Mn1 N1 C6 -88.5(7) 8_645 . . . ?
Mn3 O4 N2 C20 176.1(5) . . . . ?
Mn3 O4 N2 Mn2 -12.6(7) . . . . ?
O10 Mn2 N2 O4 28.0(5) . . . . ?
O5 Mn2 N2 O4 -104.7(6) 8_645 . . . ?
O3 Mn2 N2 O4 173.5(6) . . . . ?
O7 Mn2 N2 O4 -171.2(6) 11_556 . . . ?
N4 Mn2 N2 O4 96.4(6) 11_556 . . . ?
N3 Mn2 N2 O4 -40.2(6) 8_645 . . . ?
O10 Mn2 N2 C20 -160.7(6) . . . . ?
O5 Mn2 N2 C20 66.6(6) 8_645 . . . ?
O3 Mn2 N2 C20 -15.2(6) . . . . ?
O7 Mn2 N2 C20 0.1(9) 11_556 . . . ?
N4 Mn2 N2 C20 -92.3(6) 11_556 . . . ?
N3 Mn2 N2 C20 131.1(6) 8_645 . . . ?
Mn4 O6 N3 C35 171.2(5) . . . . ?
Mn4 O6 N3 Mn2 -13.8(7) . . . 11_556 ?
Mn3 O8 N4 C48 174.6(6) . . . . ?
Mn3 O8 N4 Mn2 -13.6(8) . . . 8_645 ?
C14 C1 C2 C3 0(2) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C14 -3.9(15) . . . . ?
C3 C4 C5 C6 175.3(10) . . . . ?
O2 N1 C6 C5 6.9(12) . . . . ?
Mn1 N1 C6 C5 -171.8(7) . . . . ?
O2 N1 C6 C7 -175.6(6) . . . . ?
Mn1 N1 C6 C7 5.7(8) . . . . ?
C14 C5 C6 N1 -179.0(8) . . . . ?
C4 C5 C6 N1 1.7(14) . . . . ?
C14 C5 C6 C7 3.7(12) . . . . ?
C4 C5 C6 C7 -175.6(8) . . . . ?
Mn1 O1 C7 C8 174.0(6) . . . . ?
Mn1 O1 C7 C6 -8.0(10) . . . . ?
N1 C6 C7 O1 1.2(11) . . . . ?
C5 C6 C7 O1 179.0(8) . . . . ?
N1 C6 C7 C8 179.3(7) . . . . ?
C5 C6 C7 C8 -3.0(12) . . . . ?
O1 C7 C8 C9 -2.1(14) . . . . ?
C6 C7 C8 C9 179.9(9) . . . . ?
O1 C7 C8 C13 175.8(8) . . . . ?
C6 C7 C8 C13 -2.2(12) . . . . ?
C13 C8 C9 C10 -0.8(18) . . . . ?
C7 C8 C9 C10 177.0(11) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C9 C10 C11 C12 5(3) . . . . ?
C10 C11 C12 C13 -4(3) . . . . ?
C11 C12 C13 C14 177.7(15) . . . . ?
C11 C12 C13 C8 1(2) . . . . ?
C9 C8 C13 C12 1.3(17) . . . . ?
C7 C8 C13 C12 -176.5(11) . . . . ?
C9 C8 C13 C14 -175.3(11) . . . . ?
C7 C8 C13 C14 6.9(15) . . . . ?
C4 C5 C14 C1 3.0(14) . . . . ?
C6 C5 C14 C1 -176.3(9) . . . . ?
C4 C5 C14 C13 -179.8(10) . . . . ?
C6 C5 C14 C13 0.9(14) . . . . ?
C2 C1 C14 C5 -1.0(18) . . . . ?
C2 C1 C14 C13 -178.2(13) . . . . ?
C12 C13 C14 C5 177.2(12) . . . . ?
C8 C13 C14 C5 -6.4(16) . . . . ?
C12 C13 C14 C1 -5.7(18) . . . . ?
C8 C13 C14 C1 170.8(10) . . . . ?
C28 C15 C16 C17 -1.0(19) . . . . ?
C15 C16 C17 C18 4.4(19) . . . . ?
C16 C17 C18 C19 -3.3(18) . . . . ?
C17 C18 C19 C28 -1.1(15) . . . . ?
C17 C18 C19 C20 177.7(10) . . . . ?
O4 N2 C20 C19 1.5(13) . . . . ?
Mn2 N2 C20 C19 -170.2(7) . . . . ?
O4 N2 C20 C21 -174.6(6) . . . . ?
Mn2 N2 C20 C21 13.7(8) . . . . ?
C18 C19 C20 N2 0.5(14) . . . . ?
C28 C19 C20 N2 179.3(9) . . . . ?
C18 C19 C20 C21 176.2(8) . . . . ?
C28 C19 C20 C21 -4.9(12) . . . . ?
Mn2 O3 C21 C22 168.8(6) . . . . ?
Mn2 O3 C21 C20 -13.0(10) . . . . ?
N2 C20 C21 O3 -0.8(11) . . . . ?
C19 C20 C21 O3 -177.4(8) . . . . ?
N2 C20 C21 C22 177.4(7) . . . . ?
C19 C20 C21 C22 0.8(12) . . . . ?
O3 C21 C22 C27 -177.4(9) . . . . ?
C20 C21 C22 C27 4.4(13) . . . . ?
O3 C21 C22 C23 -0.7(13) . . . . ?
C20 C21 C22 C23 -179.0(9) . . . . ?
C27 C22 C23 C24 -1.6(16) . . . . ?
C21 C22 C23 C24 -178.2(10) . . . . ?
C22 C23 C24 C25 3.0(19) . . . . ?
C23 C24 C25 C26 -5(2) . . . . ?
C24 C25 C26 C27 5(2) . . . . ?
C23 C22 C27 C26 1.5(15) . . . . ?
C21 C22 C27 C26 178.0(9) . . . . ?
C23 C22 C27 C28 178.1(10) . . . . ?
C21 C22 C27 C28 -5.3(14) . . . . ?
C25 C26 C27 C22 -3.0(17) . . . . ?
C25 C26 C27 C28 -179.6(11) . . . . ?
C16 C15 C28 C19 -3.5(16) . . . . ?
C16 C15 C28 C27 178.1(10) . . . . ?
C18 C19 C28 C15 4.5(14) . . . . ?
C20 C19 C28 C15 -174.4(9) . . . . ?
C18 C19 C28 C27 -177.1(9) . . . . ?
C20 C19 C28 C27 4.0(13) . . . . ?
C22 C27 C28 C15 179.5(10) . . . . ?
C26 C27 C28 C15 -4.0(15) . . . . ?
C22 C27 C28 C19 1.1(14) . . . . ?
C26 C27 C28 C19 177.6(9) . . . . ?
C42 C29 C30 C31 -2.3(19) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C31 C32 C33 -1.3(17) . . . . ?
C31 C32 C33 C42 2.3(14) . . . . ?
C31 C32 C33 C34 -178.0(9) . . . . ?
Mn2 O5 C34 C33 167.8(6) 11_556 . . . ?
Mn2 O5 C34 C35 -13.3(11) 11_556 . . . ?
C32 C33 C34 O5 -1.7(12) . . . . ?
C42 C33 C34 O5 178.0(8) . . . . ?
C32 C33 C34 C35 179.4(8) . . . . ?
C42 C33 C34 C35 -0.9(12) . . . . ?
O6 N3 C35 C36 3.7(12) . . . . ?
Mn2 N3 C35 C36 -171.5(7) 11_556 . . . ?
O6 N3 C35 C34 -175.0(6) . . . . ?
Mn2 N3 C35 C34 9.7(8) 11_556 . . . ?
O5 C34 C35 N3 1.8(11) . . . . ?
C33 C34 C35 N3 -179.3(7) . . . . ?
O5 C34 C35 C36 -177.1(8) . . . . ?
C33 C34 C35 C36 1.8(11) . . . . ?
N3 C35 C36 C41 179.3(8) . . . . ?
C34 C35 C36 C41 -2.0(11) . . . . ?
N3 C35 C36 C37 0.5(13) . . . . ?
C34 C35 C36 C37 179.2(8) . . . . ?
C41 C36 C37 C38 2.4(13) . . . . ?
C35 C36 C37 C38 -178.8(8) . . . . ?
C36 C37 C38 C39 -2.3(15) . . . . ?
C37 C38 C39 C40 2.1(18) . . . . ?
C38 C39 C40 C41 -2.1(19) . . . . ?
C39 C40 C41 C36 2.2(16) . . . . ?
C39 C40 C41 C42 179.8(10) . . . . ?
C37 C36 C41 C40 -2.3(13) . . . . ?
C35 C36 C41 C40 178.8(9) . . . . ?
C37 C36 C41 C42 -179.9(8) . . . . ?
C35 C36 C41 C42 1.3(12) . . . . ?
C32 C33 C42 C29 -3.3(13) . . . . ?
C34 C33 C42 C29 177.0(8) . . . . ?
C32 C33 C42 C41 179.9(8) . . . . ?
C34 C33 C42 C41 0.2(13) . . . . ?
C30 C29 C42 C33 3.3(16) . . . . ?
C30 C29 C42 C41 -179.8(10) . . . . ?
C40 C41 C42 C33 -177.9(10) . . . . ?
C36 C41 C42 C33 -0.4(13) . . . . ?
C40 C41 C42 C29 5.3(14) . . . . ?
C36 C41 C42 C29 -177.2(9) . . . . ?
C56 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 179.5(8) . . . . ?
C45 C46 C47 C56 0.0 . . . . ?
C48 C47 C56 C43 -179.5(9) . . . . ?
C46 C47 C56 C43 0.0 . . . . ?
C48 C47 C56 C55 1.7(12) . . . . ?
C46 C47 C56 C55 -178.8(10) . . . . ?
C44 C43 C56 C47 0.0 . . . . ?
C44 C43 C56 C55 178.9(9) . . . . ?
O8 N4 C48 C47 -0.8(17) . . . . ?
Mn2 N4 C48 C47 -172.8(10) 8_645 . . . ?
O8 N4 C48 C49 -174.4(7) . . . . ?
Mn2 N4 C48 C49 13.6(10) 8_645 . . . ?
C46 C47 C48 N4 5.0(15) . . . . ?
C56 C47 C48 N4 -175.5(10) . . . . ?
C46 C47 C48 C49 178.7(6) . . . . ?
C56 C47 C48 C49 -1.8(11) . . . . ?
Mn2 O7 C49 C50 173.2(6) 8_645 . . . ?
Mn2 O7 C49 C48 -9.7(12) 8_645 . . . ?
N4 C48 C49 O7 -2.9(13) . . . . ?
C47 C48 C49 O7 -178.5(8) . . . . ?
N4 C48 C49 C50 173.7(9) . . . . ?
C47 C48 C49 C50 -1.9(13) . . . . ?
O7 C49 C50 C51 0.9(11) . . . . ?
C48 C49 C50 C51 -176.0(8) . . . . ?
O7 C49 C50 C55 -177.2(7) . . . . ?
C48 C49 C50 C55 6.0(13) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C49 C50 C51 C52 -178.0(9) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C53 C54 C55 C56 -175.8(11) . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C49 C50 C55 C54 178.0(9) . . . . ?
C51 C50 C55 C56 176.5(9) . . . . ?
C49 C50 C55 C56 -5.6(10) . . . . ?
C47 C56 C55 C54 178.3(6) . . . . ?
C43 C56 C55 C54 -0.5(10) . . . . ?
C47 C56 C55 C50 2.2(11) . . . . ?
C43 C56 C55 C50 -176.6(5) . . . . ?
O14 C57 N5 C58 -40(3) . . . . ?
O14 C57 N5 C59 -170(2) . . . . ?
O15 C60 N6 C61 31(5) . . . . ?
O15 C60 N6 C62 173(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        23.64
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.123
