# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1049356'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 Mn N4 O9'
_chemical_formula_weight         485.27

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           orthorhombic
_symmetry_space_group_name_H-M   Pn21a

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

_cell_length_a                   8.889(5)
_cell_length_b                   7.407(5)
_cell_length_c                   30.467(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2006.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8664
_cell_measurement_theta_min      1.34
_cell_measurement_theta_max      25.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             988
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Bruker SMART diffractometer'
_diffrn_measurement_method       '360 frames, from 60 mm, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            8664
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.06
_reflns_number_total             3405
_reflns_number_gt                2842
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'

_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)+(0.1187P)²+2.9249P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_number_reflns         3405
_refine_ls_number_parameters     296
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1976
_refine_ls_wR_factor_gt          0.1892
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_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 0.43313(9) 0.21512(19) 0.20237(3) 0.0287(3) Uani 1 1 d D . .
O1 O 0.6675(5) 0.2130(14) 0.18456(13) 0.0529(13) Uani 1 1 d D . .
H11 H 0.679(7) 0.213(14) 0.1566(7) 0.064 Uiso 1 1 d D . .
H12 H 0.717(7) 0.299(9) 0.196(2) 0.064 Uiso 1 1 d D . .
O11 O 0.3912(5) 0.2076(12) 0.13382(13) 0.0436(11) Uani 1 1 d . . .
C12 C 0.4708(7) 0.2062(16) 0.10023(19) 0.0389(15) Uani 1 1 d . . .
O13 O 0.6111(6) 0.2333(18) 0.10025(17) 0.090(2) Uani 1 1 d U . .
C14 C 0.3948(7) 0.2244(16) 0.05656(19) 0.0388(16) Uani 1 1 d . . .
C15 C 0.3906(12) 0.3814(15) 0.0346(3) 0.059(3) Uani 1 1 d . . .
H15 H 0.4319 0.4843 0.0473 0.070 Uiso 1 1 calc R . .
C16 C 0.3243(14) 0.3927(19) -0.0074(3) 0.075(3) Uani 1 1 d . . .
H16 H 0.3202 0.5037 -0.0216 0.090 Uiso 1 1 calc R . .
C17 C 0.2688(13) 0.251(2) -0.0265(4) 0.081(4) Uani 1 1 d . . .
H17 H 0.2283 0.2631 -0.0545 0.097 Uiso 1 1 calc R . .
C18 C 0.2673(12) 0.087(2) -0.0077(5) 0.089(5) Uani 1 1 d . . .
H18 H 0.2305 -0.0136 -0.0227 0.107 Uiso 1 1 calc R . .
C19 C 0.3244(12) 0.0710(13) 0.0362(3) 0.055(2) Uani 1 1 d . . .
N20 N 0.3132(12) -0.0989(13) 0.0573(4) 0.086(3) Uani 1 1 d . . .
O21 O 0.4134(13) -0.1420(13) 0.0850(3) 0.108(3) Uani 1 1 d U . .
O22 O 0.2237(14) -0.2065(14) 0.0462(5) 0.146(4) Uani 1 1 d U . .
O31 O 0.4530(4) 0.2138(11) 0.27338(12) 0.0373(10) Uani 1 1 d . . .
C32 C 0.5713(6) 0.2207(18) 0.29616(17) 0.0283(12) Uani 1 1 d . . .
O33 O 0.6980(4) 0.2198(12) 0.28089(13) 0.0436(11) Uani 1 1 d . . .
C34 C 0.5457(6) 0.2277(16) 0.3451(2) 0.0368(15) Uani 1 1 d . . .
C35 C 0.5682(11) 0.3995(15) 0.3652(3) 0.058(2) Uani 1 1 d . . .
H35 H 0.6029 0.4968 0.3488 0.070 Uiso 1 1 calc R . .
C36 C 0.5372(10) 0.4195(17) 0.4102(4) 0.068(3) Uani 1 1 d . . .
H36 H 0.5469 0.5323 0.4233 0.082 Uiso 1 1 calc R . .
C37 C 0.4933(14) 0.2760(19) 0.4347(4) 0.077(4) Uani 1 1 d . . .
H37 H 0.4765 0.2914 0.4646 0.092 Uiso 1 1 calc R . .
C38 C 0.4732(12) 0.1072(18) 0.4161(3) 0.069(3) Uani 1 1 d . . .
H38 H 0.4443 0.0083 0.4329 0.083 Uiso 1 1 calc R . .
C39 C 0.4981(10) 0.0921(14) 0.3712(3) 0.049(2) Uani 1 1 d . . .
N40 N 0.4806(8) -0.0862(10) 0.3518(3) 0.0555(19) Uani 1 1 d . . .
O41 O 0.5516(9) -0.1279(10) 0.3196(3) 0.075(2) Uani 1 1 d . . .
O42 O 0.3831(14) -0.1909(13) 0.3679(4) 0.121(4) Uani 1 1 d . . .
N51 N 0.4395(8) -0.0939(13) 0.2062(2) 0.044(2) Uani 1 1 d . . .
C52 C 0.3565(9) -0.2013(12) 0.2339(3) 0.038(2) Uani 1 1 d . . .
H52 H 0.3007 -0.1430 0.2555 0.045 Uiso 1 1 calc R . .
C55 C 0.5202(12) -0.3719(13) 0.1770(3) 0.048(2) Uani 1 1 d . . .
H55 H 0.5856 -0.4309 0.1580 0.058 Uiso 1 1 calc R . .
N54 N 0.4331(7) -0.4712(11) 0.20450(19) 0.033(2) Uani 1 1 d . . .
C53 C 0.3480(13) -0.3859(12) 0.2328(3) 0.052(3) Uani 1 1 d . . .
H53 H 0.2838 -0.4486 0.2514 0.062 Uiso 1 1 calc R . .
C56 C 0.5145(12) -0.1881(12) 0.1765(3) 0.043(2) Uani 1 1 d . . .
H56 H 0.5654 -0.1264 0.1545 0.051 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 O11 2.122(4) . ?
Mn1 O33 2.152(4) 4_455 ?
Mn1 O1 2.153(5) . ?
Mn1 O31 2.171(4) . ?
Mn1 N51 2.293(10) . ?
Mn1 N54 2.325(9) 1_565 ?
O11 C12 1.244(7) . ?
C12 O13 1.263(9) . ?
C12 C14 1.498(9) . ?
C14 C15 1.342(14) . ?
C14 C19 1.438(13) . ?
C15 C16 1.412(15) . ?
C16 C17 1.300(18) . ?
C17 C18 1.342(19) . ?
C18 C19 1.435(18) . ?
C19 N20 1.417(14) . ?
N20 O22 1.175(13) . ?
N20 O21 1.268(13) . ?
O31 C32 1.261(7) . ?
C32 O33 1.218(7) . ?
C32 C34 1.508(8) . ?
O33 Mn1 2.152(4) 4 ?
C34 C39 1.350(13) . ?
C34 C35 1.426(15) . ?
C35 C36 1.406(14) . ?
C36 C37 1.356(16) . ?
C37 C38 1.384(17) . ?
C38 C39 1.391(14) . ?
C39 N40 1.455(12) . ?
N40 O41 1.205(10) . ?
N40 O42 1.262(11) . ?
N51 C56 1.322(11) . ?
N51 C52 1.374(12) . ?
C52 C53 1.370(9) . ?
C55 N54 1.357(12) . ?
C55 C56 1.363(10) . ?
N54 C53 1.309(12) . ?
N54 Mn1 2.325(9) 1_545 ?

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
O11 Mn1 O33 93.62(16) . 4_455 ?
O11 Mn1 O1 85.50(15) . . ?
O33 Mn1 O1 179.0(3) 4_455 . ?
O11 Mn1 O31 174.28(18) . . ?
O33 Mn1 O31 80.96(15) 4_455 . ?
O1 Mn1 O31 99.93(14) . . ?
O11 Mn1 N51 91.6(3) . . ?
O33 Mn1 N51 91.6(3) 4_455 . ?
O1 Mn1 N51 88.9(3) . . ?
O31 Mn1 N51 86.7(3) . . ?
O11 Mn1 N54 93.1(3) . 1_565 ?
O33 Mn1 N54 88.7(3) 4_455 1_565 ?
O1 Mn1 N54 90.8(3) . 1_565 ?
O31 Mn1 N54 88.7(3) . 1_565 ?
N51 Mn1 N54 175.26(19) . 1_565 ?
C12 O11 Mn1 135.2(4) . . ?
O11 C12 O13 124.0(6) . . ?
O11 C12 C14 118.2(5) . . ?
O13 C12 C14 115.5(6) . . ?
C15 C14 C19 117.2(7) . . ?
C15 C14 C12 122.2(10) . . ?
C19 C14 C12 120.6(10) . . ?
C14 C15 C16 121.0(11) . . ?
C17 C16 C15 121.1(12) . . ?
C16 C17 C18 123.1(12) . . ?
C17 C18 C19 117.7(11) . . ?
N20 C19 C18 118.0(10) . . ?
N20 C19 C14 122.4(9) . . ?
C18 C19 C14 119.6(10) . . ?
O22 N20 O21 119.8(12) . . ?
O22 N20 C19 121.2(12) . . ?
O21 N20 C19 118.5(9) . . ?
C32 O31 Mn1 128.0(3) . . ?
O33 C32 O31 124.1(5) . . ?
O33 C32 C34 121.1(5) . . ?
O31 C32 C34 114.8(5) . . ?
C32 O33 Mn1 143.8(4) . 4 ?
C39 C34 C35 117.1(7) . . ?
C39 C34 C32 127.1(10) . . ?
C35 C34 C32 115.7(10) . . ?
C36 C35 C34 119.0(10) . . ?
C37 C36 C35 120.7(11) . . ?
C36 C37 C38 121.3(10) . . ?
C37 C38 C39 117.0(10) . . ?
C34 C39 C38 124.7(10) . . ?
C34 C39 N40 118.0(8) . . ?
C38 C39 N40 117.2(9) . . ?
O41 N40 O42 121.2(9) . . ?
O41 N40 C39 120.5(7) . . ?
O42 N40 C39 118.2(8) . . ?
C56 N51 C52 112.7(9) . . ?
C56 N51 Mn1 120.3(6) . . ?
C52 N51 Mn1 126.6(6) . . ?
C53 C52 N51 126.3(10) . . ?
N54 C55 C56 121.8(10) . . ?
C53 N54 C55 118.3(9) . . ?
C53 N54 Mn1 120.0(6) . 1_545 ?
C55 N54 Mn1 121.6(6) . 1_545 ?
N54 C53 C52 117.8(10) . . ?
N51 C56 C55 122.6(10) . . ?



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
O1 H11 O13 0.86(2) 1.83(4) 2.621(7) 153(7) .
O1 H12 O31 0.85(2) 2.38(8) 2.843(6) 115(7) 4



_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1049357'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80.98 H62.08 Mn6 N11.15 O46.17'
_chemical_formula_weight         2259.87

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           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   22.618(5)
_cell_length_b                   27.352(5)
_cell_length_c                   30.830(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     19073(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    86170
_cell_measurement_theta_min      1.32
_cell_measurement_theta_max      25.34

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9164
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Bruker SMART diffractometer'
_diffrn_measurement_method       '360 frames, from 60 mm, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            86170
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.34
_reflns_number_total             16903
_reflns_number_gt                10549
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'

_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)+(0.0500P)²+42.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16903
_refine_ls_number_parameters     1284
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1555
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.120
_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 0.55349(3) 0.24249(2) 0.14168(2) 0.02801(18) Uani 1 1 d . A .
Mn2 Mn 0.43234(3) 0.23781(2) 0.12191(2) 0.02911(19) Uani 1 1 d . A .
Mn3 Mn 0.49983(3) 0.15284(3) 0.19472(3) 0.0339(2) Uani 1 1 d D . .
Mn4 Mn 0.45429(4) 0.32414(3) 0.18907(3) 0.0344(2) Uani 1 1 d . A .
Mn5 Mn 0.49662(3) 0.15156(3) 0.07118(3) 0.03275(19) Uani 1 1 d . . .
Mn6 Mn 0.52366(4) 0.32809(3) 0.07522(3) 0.0340(2) Uani 1 1 d . . .
O1 O 0.49082(13) 0.28613(10) 0.13195(10) 0.0274(7) Uani 1 1 d . A .
O2 O 0.49538(13) 0.19401(10) 0.13188(10) 0.0276(7) Uani 1 1 d . A .
O3 O 0.4954(2) 0.11737(16) 0.00752(14) 0.0583(12) Uani 1 1 d D A .
H3A H 0.476(2) 0.0926(15) -0.0021(17) 0.070 Uiso 1 1 d D . .
H3B H 0.521(2) 0.127(2) -0.0106(16) 0.070 Uiso 1 1 d D . .
O11 O 0.57698(15) 0.25824(11) 0.07307(11) 0.0350(8) Uani 1 1 d . A .
O13 O 0.57678(15) 0.18255(12) 0.04657(11) 0.0383(9) Uani 1 1 d . A .
C12 C 0.5959(2) 0.22510(17) 0.04802(16) 0.0314(11) Uani 1 1 d . . .
C14 C 0.6463(2) 0.23853(18) 0.01909(18) 0.0371(12) Uani 1 1 d . A .
C15 C 0.6820(3) 0.2775(2) 0.0294(2) 0.0562(17) Uani 1 1 d . . .
H15 H 0.6726 0.2969 0.0533 0.067 Uiso 1 1 calc R A .
C16 C 0.7315(3) 0.2885(3) 0.0053(3) 0.078(2) Uani 1 1 d . A .
H16 H 0.7546 0.3154 0.0127 0.093 Uiso 1 1 calc R . .
C17 C 0.7469(3) 0.2602(3) -0.0296(3) 0.084(2) Uani 1 1 d . . .
H17 H 0.7804 0.2677 -0.0457 0.100 Uiso 1 1 calc R A .
C18 C 0.7132(3) 0.2213(3) -0.0406(2) 0.071(2) Uani 1 1 d . A .
H18 H 0.7238 0.2016 -0.0639 0.086 Uiso 1 1 calc R . .
C19 C 0.6630(3) 0.2112(2) -0.0168(2) 0.0488(15) Uani 1 1 d . . .
N17 N 0.6269(3) 0.1696(3) -0.0307(2) 0.080(2) Uani 1 1 d . A .
O18 O 0.5788(3) 0.1779(2) -0.04526(17) 0.106(2) Uani 1 1 d . . .
O19 O 0.6485(3) 0.1289(2) -0.0244(3) 0.144(3) Uani 1 1 d . . .
O21 O 0.62096(14) 0.19822(11) 0.14131(11) 0.0363(8) Uani 1 1 d . . .
O23 O 0.58988(16) 0.13200(12) 0.17696(12) 0.0436(9) Uani 1 1 d . A .
C22 C 0.6260(2) 0.15454(18) 0.15462(17) 0.0356(12) Uani 1 1 d . A .
C24 C 0.6809(2) 0.12877(18) 0.13905(19) 0.0388(13) Uani 1 1 d . . .
C25 C 0.7014(3) 0.1389(3) 0.0983(2) 0.0651(19) Uani 1 1 d . A .
H25 H 0.6827 0.1629 0.0819 0.078 Uiso 1 1 calc R . .
C26 C 0.7492(3) 0.1143(3) 0.0809(3) 0.095(3) Uani 1 1 d . . .
H26 H 0.7619 0.1216 0.0529 0.114 Uiso 1 1 calc R A .
C27 C 0.7778(3) 0.0798(3) 0.1043(3) 0.087(3) Uani 1 1 d . A .
H27 H 0.8101 0.0635 0.0925 0.104 Uiso 1 1 calc R . .
C28 C 0.7590(3) 0.0688(2) 0.1454(3) 0.071(2) Uani 1 1 d . . .
H28 H 0.7783 0.0449 0.1616 0.085 Uiso 1 1 calc R A .
C29 C 0.7111(3) 0.09347(19) 0.1627(2) 0.0475(15) Uani 1 1 d . A .
N27 N 0.6967(2) 0.0837(2) 0.2080(2) 0.0618(15) Uani 1 1 d . . .
O28 O 0.6872(2) 0.1187(2) 0.23139(16) 0.0765(14) Uani 1 1 d . A .
O29 O 0.6972(3) 0.04174(19) 0.2199(2) 0.104(2) Uani 1 1 d . A .
O31 O 0.49303(17) 0.39103(12) 0.17123(13) 0.0460(10) Uani 1 1 d . A .
O33 O 0.47999(17) 0.39042(12) 0.09892(12) 0.0436(9) Uani 1 1 d . A .
C32 C 0.4928(2) 0.41052(17) 0.1344(2) 0.0379(13) Uani 1 1 d . . .
C34 C 0.5125(2) 0.46306(18) 0.1328(2) 0.0455(14) Uani 1 1 d . A .
C35 C 0.5516(3) 0.48076(19) 0.1631(2) 0.0511(16) Uani 1 1 d . . .
H35 H 0.5622 0.4613 0.1865 0.061 Uiso 1 1 calc R A .
C36 C 0.5753(3) 0.5272(2) 0.1591(2) 0.069(2) Uani 1 1 d . A .
H36 H 0.6008 0.5391 0.1802 0.083 Uiso 1 1 calc R . .
C37 C 0.5611(4) 0.5556(2) 0.1240(3) 0.081(2) Uani 1 1 d . . .
H37 H 0.5788 0.5861 0.1206 0.097 Uiso 1 1 calc R A .
C38 C 0.5209(4) 0.5394(3) 0.0939(3) 0.093(3) Uani 1 1 d . A .
H38 H 0.5101 0.5589 0.0705 0.112 Uiso 1 1 calc R . .
C39 C 0.4971(3) 0.4941(2) 0.0992(2) 0.070(2) Uani 1 1 d . . .
N37 N 0.4459(5) 0.4813(3) 0.0691(3) 0.118(3) Uani 1 1 d DU A .
O38 O 0.4615(5) 0.4740(4) 0.0338(3) 0.188(4) Uani 1 1 d DU . .
O39 O 0.4007(4) 0.4765(3) 0.0875(3) 0.154(3) Uani 1 1 d DU . .
O41 O 0.37555(16) 0.34305(12) 0.15316(12) 0.0407(9) Uani 1 1 d . . .
O43 O 0.37441(15) 0.28596(11) 0.10123(12) 0.0389(9) Uani 1 1 d . . .
C42 C 0.3609(2) 0.32732(17) 0.11711(18) 0.0339(12) Uani 1 1 d . A .
C44 C 0.3271(2) 0.36125(18) 0.0874(2) 0.0417(14) Uani 1 1 d . . .
C45 C 0.3493(3) 0.3707(2) 0.0466(2) 0.0495(15) Uani 1 1 d . A .
H45 H 0.3814 0.3528 0.0364 0.059 Uiso 1 1 calc R . .
C46 C 0.3244(3) 0.4064(2) 0.0209(2) 0.0646(19) Uani 1 1 d . . .
H46 H 0.3400 0.4125 -0.0065 0.077 Uiso 1 1 calc R A .
C47 C 0.2769(4) 0.4329(2) 0.0352(3) 0.073(2) Uani 1 1 d . A .
H47 H 0.2603 0.4569 0.0176 0.088 Uiso 1 1 calc R . .
C48 C 0.2544(3) 0.4242(2) 0.0749(3) 0.067(2) Uani 1 1 d . . .
H48 H 0.2220 0.4421 0.0846 0.081 Uiso 1 1 calc R A .
O48 O 0.2374(4) 0.4144(3) 0.1639(2) 0.141(3) Uani 1 1 d . A .
C49 C 0.2793(3) 0.3890(2) 0.1011(2) 0.0531(16) Uani 1 1 d . A .
O49 O 0.2457(2) 0.3373(2) 0.1537(2) 0.0949(18) Uani 1 1 d . A .
N47 N 0.2524(3) 0.3790(3) 0.1427(2) 0.0775(18) Uani 1 1 d . . .
O51 O 0.41777(16) 0.17761(12) 0.22237(12) 0.0428(9) Uani 1 1 d . A .
O53 O 0.40884(15) 0.25057(11) 0.19120(11) 0.0371(8) Uani 1 1 d . . .
C52 C 0.3935(2) 0.21790(17) 0.21834(17) 0.0341(12) Uani 1 1 d . A .
C54 C 0.3415(2) 0.22996(18) 0.24646(18) 0.0366(12) Uani 1 1 d . . .
C55 C 0.3089(3) 0.2719(2) 0.2384(2) 0.0516(16) Uani 1 1 d . A .
H55 H 0.3187 0.2916 0.2149 0.062 Uiso 1 1 calc R . .
C56 C 0.2617(3) 0.2851(3) 0.2648(3) 0.072(2) Uani 1 1 d . . .
H56 H 0.2399 0.3130 0.2586 0.086 Uiso 1 1 calc R A .
C57 C 0.2473(3) 0.2571(3) 0.2999(3) 0.074(2) Uani 1 1 d . A .
H57 H 0.2165 0.2666 0.3179 0.089 Uiso 1 1 calc R . .
C58 C 0.2779(3) 0.2151(2) 0.3087(2) 0.0619(18) Uani 1 1 d . . .
H58 H 0.2680 0.1958 0.3325 0.074 Uiso 1 1 calc R A .
C59 C 0.3237(2) 0.20191(19) 0.28174(19) 0.0430(14) Uani 1 1 d . A .
N57 N 0.3525(3) 0.15538(18) 0.29287(19) 0.0559(14) Uani 1 1 d . . .
O58 O 0.3888(3) 0.15544(19) 0.32154(18) 0.099(2) Uani 1 1 d . A .
O59 O 0.3355(2) 0.11907(16) 0.27486(17) 0.0768(15) Uani 1 1 d . A .
O61 O 0.54041(16) 0.22575(12) 0.21090(11) 0.0394(9) Uani 1 1 d . A .
O63 O 0.51645(16) 0.29887(13) 0.23702(11) 0.0428(9) Uani 1 1 d . . .
C62 C 0.5401(2) 0.25777(18) 0.24028(17) 0.0362(13) Uani 1 1 d . A .
C64 C 0.5743(3) 0.2469(2) 0.28085(19) 0.0499(15) Uani 1 1 d . . .
C65 C 0.6269(3) 0.2228(3) 0.2772(3) 0.077(2) Uani 1 1 d . A .
H65 H 0.6390 0.2112 0.2502 0.092 Uiso 1 1 calc R . .
C66 C 0.6631(5) 0.2153(4) 0.3136(4) 0.120(4) Uani 1 1 d . . .
H66 H 0.6993 0.1995 0.3109 0.144 Uiso 1 1 calc R A .
C67 C 0.6442(7) 0.2315(5) 0.3532(4) 0.148(5) Uani 1 1 d . A .
H67 H 0.6677 0.2265 0.3775 0.178 Uiso 1 1 calc R . .
C68 C 0.5912(6) 0.2551(4) 0.3577(3) 0.114(4) Uani 1 1 d . . .
H68 H 0.5787 0.2659 0.3847 0.136 Uiso 1 1 calc R A .
C69 C 0.5567(4) 0.2627(2) 0.3213(2) 0.070(2) Uani 1 1 d . A .
N67 N 0.4980(4) 0.2845(3) 0.3278(2) 0.086(2) Uani 1 1 d . . .
O68 O 0.4556(3) 0.2639(2) 0.3119(2) 0.0992(19) Uani 1 1 d . A .
O69 O 0.4943(4) 0.3212(2) 0.3491(2) 0.138(3) Uani 1 1 d . A .
O71 O 0.47062(17) 0.08750(12) 0.16761(13) 0.0474(10) Uani 1 1 d . A .
O73 O 0.51668(17) 0.08536(12) 0.10326(13) 0.0446(10) Uani 1 1 d . A .
C72 C 0.4880(2) 0.06683(18) 0.1336(2) 0.0403(13) Uani 1 1 d . . .
C74 C 0.4694(3) 0.01435(19) 0.1285(2) 0.0481(15) Uani 1 1 d . A .
C75 C 0.4407(3) 0.0003(2) 0.0914(2) 0.071(2) Uani 1 1 d . . .
H75 H 0.4359 0.0228 0.0690 0.085 Uiso 1 1 calc R A .
C76 C 0.4191(4) -0.0459(3) 0.0867(3) 0.105(3) Uani 1 1 d . A .
H76 H 0.3996 -0.0546 0.0613 0.126 Uiso 1 1 calc R . .
C77 C 0.4259(5) -0.0793(3) 0.1191(3) 0.111(4) Uani 1 1 d . . .
H77 H 0.4111 -0.1108 0.1156 0.134 Uiso 1 1 calc R A .
C78 C 0.4542(4) -0.0669(2) 0.1564(3) 0.098(3) Uani 1 1 d . A .
H78 H 0.4592 -0.0894 0.1787 0.117 Uiso 1 1 calc R . .
C79 C 0.4752(4) -0.0198(2) 0.1601(2) 0.070(2) Uani 1 1 d . . .
N77 N 0.5121(5) -0.0089(3) 0.1993(3) 0.104(3) Uani 1 1 d . A .
O78 O 0.5579(3) 0.0130(3) 0.1929(2) 0.127(3) Uani 1 1 d . . .
O79 O 0.4948(5) -0.0228(4) 0.2333(3) 0.200(5) Uani 1 1 d . . .
O81 O 0.59850(16) 0.35339(12) 0.11306(12) 0.0423(9) Uani 1 1 d . A .
O83 O 0.60753(14) 0.29441(11) 0.16239(11) 0.0357(8) Uani 1 1 d . . .
C82 C 0.6166(2) 0.33674(16) 0.14805(18) 0.0336(12) Uani 1 1 d . A .
C84 C 0.6500(2) 0.37082(18) 0.17762(19) 0.0384(13) Uani 1 1 d . . .
C85 C 0.6322(3) 0.3755(2) 0.2200(2) 0.0563(17) Uani 1 1 d . A .
H85 H 0.6033 0.3546 0.2308 0.068 Uiso 1 1 calc R . .
C86 C 0.6565(3) 0.4106(3) 0.2468(2) 0.074(2) Uani 1 1 d . . .
H86 H 0.6445 0.4125 0.2756 0.089 Uiso 1 1 calc R A .
C87 C 0.6983(3) 0.4427(2) 0.2312(3) 0.075(2) Uani 1 1 d . A .
H87 H 0.7135 0.4670 0.2491 0.090 Uiso 1 1 calc R . .
C88 C 0.7171(3) 0.4386(2) 0.1897(3) 0.066(2) Uani 1 1 d . . .
H88 H 0.7458 0.4598 0.1790 0.080 Uiso 1 1 calc R A .
C89 C 0.6934(3) 0.40299(19) 0.1637(2) 0.0506(16) Uani 1 1 d . A .
N87 N 0.7184(3) 0.3983(3) 0.1201(2) 0.084(2) Uani 1 1 d . . .
O88 O 0.7299(4) 0.4354(3) 0.1014(2) 0.166(4) Uani 1 1 d . A .
O89 O 0.7263(2) 0.3574(2) 0.1060(2) 0.101(2) Uani 1 1 d . A .
O91 O 0.37055(15) 0.18741(11) 0.12226(12) 0.0390(9) Uani 1 1 d . . .
O93 O 0.40658(15) 0.12775(12) 0.08007(12) 0.0410(9) Uani 1 1 d . A .
C92 C 0.3697(2) 0.14491(17) 0.10553(18) 0.0367(13) Uani 1 1 d . A .
C94 C 0.3202(3) 0.11214(19) 0.1206(2) 0.0471(15) Uani 1 1 d . . .
C95 C 0.3090(4) 0.1092(3) 0.1643(3) 0.090(3) Uani 1 1 d . A .
H95 H 0.3291 0.1300 0.1831 0.108 Uiso 1 1 calc R . .
C96 C 0.2690(4) 0.0764(3) 0.1810(3) 0.118(4) Uani 1 1 d . . .
H96 H 0.2624 0.0752 0.2108 0.142 Uiso 1 1 calc R A .
C97 C 0.2389(4) 0.0457(3) 0.1540(3) 0.103(3) Uani 1 1 d . A .
H97 H 0.2122 0.0233 0.1654 0.123 Uiso 1 1 calc R . .
C98 C 0.2482(3) 0.0480(2) 0.1099(3) 0.071(2) Uani 1 1 d . . .
H98 H 0.2270 0.0280 0.0911 0.085 Uiso 1 1 calc R A .
C99 C 0.2893(2) 0.08061(19) 0.0941(2) 0.0483(16) Uani 1 1 d . A .
N97 N 0.2972(2) 0.0819(2) 0.0468(2) 0.0673(16) Uani 1 1 d . . .
O98 O 0.3030(2) 0.1209(2) 0.02968(18) 0.0895(17) Uani 1 1 d . A .
O99 O 0.2966(3) 0.0432(2) 0.02827(19) 0.128(3) Uani 1 1 d . A .
O101 O 0.45063(15) 0.22335(12) 0.05148(11) 0.0365(8) Uani 1 1 d . A .
O103 O 0.46789(17) 0.29796(12) 0.02638(11) 0.0416(9) Uani 1 1 d . A .
C102 C 0.4490(2) 0.25560(18) 0.02225(17) 0.0344(12) Uani 1 1 d . . .
C104 C 0.4205(2) 0.24166(19) -0.01968(18) 0.0412(13) Uani 1 1 d . A .
C105 C 0.3906(3) 0.1982(2) -0.0234(2) 0.0532(16) Uani 1 1 d . . .
H105 H 0.3899 0.1769 0.0001 0.064 Uiso 1 1 calc R A .
C106 C 0.3616(3) 0.1853(3) -0.0610(2) 0.078(2) Uani 1 1 d . A .
H106 H 0.3418 0.1556 -0.0627 0.093 Uiso 1 1 calc R . .
C107 C 0.3621(4) 0.2162(3) -0.0958(3) 0.090(3) Uani 1 1 d . . .
H107 H 0.3425 0.2073 -0.1211 0.108 Uiso 1 1 calc R A .
C108 C 0.3910(4) 0.2597(3) -0.0937(2) 0.079(2) Uani 1 1 d . A .
H108 H 0.3910 0.2808 -0.1173 0.095 Uiso 1 1 calc R . .
C109 C 0.4199(3) 0.2717(2) -0.0562(2) 0.0575(17) Uani 1 1 d . . .
N107 N 0.4516(5) 0.3181(3) -0.0575(2) 0.092(2) Uani 1 1 d . A .
O108 O 0.5028(4) 0.3176(3) -0.0665(2) 0.151(4) Uani 1 1 d . . .
O109 O 0.4228(4) 0.3547(2) -0.0506(2) 0.142(3) Uani 1 1 d . . .
O1A O 0.5704(2) 0.35987(19) 0.01961(16) 0.0794(15) Uani 1 1 d . A .
C1A C 0.6000(4) 0.3907(4) 0.0062(4) 0.113(3) Uani 1 1 d U . .
C2A C 0.6157(6) 0.4329(5) 0.0290(4) 0.188(6) Uani 1 1 d U A .
H2A1 H 0.5818 0.4539 0.0316 0.282 Uiso 1 1 calc R . .
H2A2 H 0.6465 0.4498 0.0137 0.282 Uiso 1 1 calc R . .
H2A3 H 0.6294 0.4241 0.0574 0.282 Uiso 1 1 calc R . .
C3A C 0.6267(5) 0.3863(4) -0.0398(3) 0.138(4) Uani 1 1 d U A .
H3A1 H 0.6356 0.3526 -0.0459 0.208 Uiso 1 1 calc R . .
H3A2 H 0.6624 0.4052 -0.0414 0.208 Uiso 1 1 calc R . .
H3A3 H 0.5989 0.3983 -0.0607 0.208 Uiso 1 1 calc R . .
O1B O 0.4122(2) 0.35661(16) 0.24605(15) 0.0667(12) Uani 1 1 d . . .
C1B C 0.3859(3) 0.3908(3) 0.2585(3) 0.085(3) Uani 1 1 d . A .
C2B C 0.3676(5) 0.4293(3) 0.2311(3) 0.128(4) Uani 1 1 d . . .
H2B1 H 0.3983 0.4364 0.2106 0.191 Uiso 1 1 calc R A .
H2B2 H 0.3596 0.4579 0.2482 0.191 Uiso 1 1 calc R . .
H2B3 H 0.3324 0.4198 0.2159 0.191 Uiso 1 1 calc R . .
C3B C 0.3697(4) 0.3939(4) 0.3071(3) 0.125(4) Uani 1 1 d . . .
H3B1 H 0.3351 0.3744 0.3125 0.188 Uiso 1 1 calc R A .
H3B2 H 0.3618 0.4272 0.3148 0.188 Uiso 1 1 calc R . .
H3B3 H 0.4020 0.3818 0.3242 0.188 Uiso 1 1 calc R . .
C2C C 0.5978(4) -0.0235(3) 0.0465(3) 0.057(2) Uiso 0.75 1 d PD . .
O1C O 0.5681(4) -0.0370(3) 0.0164(3) 0.111(3) Uiso 0.75 1 d PD . .
C1C C 0.6053(7) -0.0503(5) 0.0830(4) 0.157(6) Uiso 0.75 1 d PD . .
H1C1 H 0.5748 -0.0746 0.0848 0.235 Uiso 0.75 1 calc PR . .
H1C2 H 0.6031 -0.0293 0.1079 0.235 Uiso 0.75 1 calc PR . .
H1C3 H 0.6432 -0.0660 0.0822 0.235 Uiso 0.75 1 calc PR . .
C3C C 0.6226(5) 0.0252(4) 0.0429(4) 0.119(4) Uiso 0.75 1 d PD . .
H3C1 H 0.6125 0.0389 0.0153 0.178 Uiso 0.75 1 calc PR . .
H3C2 H 0.6649 0.0234 0.0455 0.178 Uiso 0.75 1 calc PR . .
H3C3 H 0.6071 0.0454 0.0656 0.178 Uiso 0.75 1 calc PR . .
N1S N 0.5265(4) 0.1213(3) 0.2615(2) 0.042(3) Uiso 0.605(7) 1 d PG A 1
C2S C 0.5139(4) 0.1484(3) 0.2985(3) 0.110(5) Uiso 0.605(7) 1 d PG A 1
H2S H 0.4894 0.1756 0.2967 0.132 Uiso 0.605(7) 1 calc PR A 1
C3S C 0.5379(4) 0.1348(3) 0.3382(2) 0.097(5) Uiso 0.605(7) 1 d PG A 1
H3S H 0.5294 0.1529 0.3630 0.116 Uiso 0.605(7) 1 calc PR A 1
N4S N 0.5745(4) 0.0941(3) 0.3409(2) 0.124(5) Uiso 0.605(7) 1 d PG A 1
C5S C 0.5871(3) 0.0670(3) 0.3039(3) 0.065(3) Uiso 0.605(7) 1 d PG A 1
H5S H 0.6116 0.0398 0.3057 0.078 Uiso 0.605(7) 1 calc PR A 1
C6S C 0.5631(4) 0.0806(3) 0.2642(2) 0.114(6) Uiso 0.605(7) 1 d PG A 1
H6S H 0.5715 0.0625 0.2394 0.137 Uiso 0.605(7) 1 calc PR A 1
O7S O 0.5129(9) 0.1248(7) 0.2574(5) 0.108(8) Uiso 0.395(7) 1 d PD A 2
C7S C 0.5479(7) 0.1008(5) 0.2817(5) 0.056(4) Uiso 0.395(7) 1 d PD A 2
H7S1 H 0.5320 0.0994 0.3105 0.084 Uiso 0.395(7) 1 calc PR A 2
H7S2 H 0.5857 0.1166 0.2823 0.084 Uiso 0.395(7) 1 calc PR A 2
H7S3 H 0.5522 0.0682 0.2705 0.084 Uiso 0.395(7) 1 calc PR A 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 O1 1.877(3) . ?
Mn1 O2 1.891(3) . ?
Mn1 O21 1.948(3) . ?
Mn1 O83 1.980(3) . ?
Mn1 O61 2.203(4) . ?
Mn1 O11 2.223(3) . ?
Mn1 Mn2 2.8102(12) . ?
Mn1 Mn6 3.1836(11) . ?
Mn1 Mn3 3.1876(11) . ?
Mn2 O2 1.888(3) . ?
Mn2 O1 1.895(3) . ?
Mn2 O91 1.963(3) . ?
Mn2 O43 1.964(3) . ?
Mn2 O53 2.229(4) . ?
Mn2 O101 2.246(4) . ?
Mn2 Mn4 3.1796(11) . ?
Mn2 Mn5 3.1823(11) . ?
Mn3 O71 2.081(4) . ?
Mn3 O7S 2.100(14) . ?
Mn3 O51 2.152(4) . ?
Mn3 O23 2.185(4) . ?
Mn3 O2 2.243(3) . ?
Mn3 O61 2.251(3) . ?
Mn3 N1S 2.312(6) . ?
Mn4 O31 2.102(4) . ?
Mn4 O63 2.154(4) . ?
Mn4 O41 2.160(4) . ?
Mn4 O1B 2.187(4) . ?
Mn4 O1 2.206(3) . ?
Mn4 O53 2.261(3) . ?
Mn5 O73 2.113(4) . ?
Mn5 O13 2.140(3) . ?
Mn5 O93 2.156(4) . ?
Mn5 O3 2.174(4) . ?
Mn5 O2 2.203(3) . ?
Mn5 O101 2.304(3) . ?
Mn6 O33 2.101(4) . ?
Mn6 O103 2.130(4) . ?
Mn6 O81 2.169(4) . ?
Mn6 O1A 2.193(5) . ?
Mn6 O1 2.220(3) . ?
Mn6 O11 2.260(3) . ?
O3 H3A 0.86(2) . ?
O3 H3B 0.84(2) . ?
O11 C12 1.265(6) . ?
O13 C12 1.242(5) . ?
C12 C14 1.494(7) . ?
C14 C15 1.375(7) . ?
C14 C19 1.387(7) . ?
C15 C16 1.377(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.350(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(8) . ?
C18 H18 0.9300 . ?
C19 N17 1.465(8) . ?
N17 O18 1.198(8) . ?
N17 O19 1.233(9) . ?
O21 C22 1.268(6) . ?
O23 C22 1.234(6) . ?
C22 C24 1.506(7) . ?
C24 C25 1.368(8) . ?
C24 C29 1.390(7) . ?
C25 C26 1.382(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.354(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.370(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(8) . ?
C28 H28 0.9300 . ?
C29 N27 1.458(8) . ?
N27 O29 1.205(6) . ?
N27 O28 1.218(7) . ?
O31 C32 1.254(6) . ?
O33 C32 1.259(6) . ?
C32 C34 1.505(7) . ?
C34 C35 1.373(8) . ?
C34 C39 1.384(8) . ?
C35 C36 1.384(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.371(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.373(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.361(9) . ?
C38 H38 0.9300 . ?
C39 N37 1.523(11) . ?
N37 O38 1.161(9) . ?
N37 O39 1.177(8) . ?
O41 C42 1.237(6) . ?
O43 C42 1.270(6) . ?
C42 C44 1.511(7) . ?
C44 C45 1.379(8) . ?
C44 C49 1.386(8) . ?
C45 C46 1.380(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.369(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.347(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.377(9) . ?
C48 H48 0.9300 . ?
O48 N47 1.215(8) . ?
C49 N47 1.447(9) . ?
O49 N47 1.199(7) . ?
O51 C52 1.237(6) . ?
O53 C52 1.272(6) . ?
C52 C54 1.498(7) . ?
C54 C55 1.386(7) . ?
C54 C59 1.391(7) . ?
C55 C56 1.391(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.364(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.368(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.376(8) . ?
C58 H58 0.9300 . ?
C59 N57 1.470(7) . ?
N57 O59 1.201(6) . ?
N57 O58 1.207(7) . ?
O61 C62 1.260(6) . ?
O63 C62 1.249(6) . ?
C62 C64 1.500(8) . ?
C64 C65 1.367(9) . ?
C64 C69 1.379(9) . ?
C65 C66 1.405(11) . ?
C65 H65 0.9300 . ?
C66 C67 1.367(15) . ?
C66 H66 0.9300 . ?
C67 C68 1.367(15) . ?
C67 H67 0.9300 . ?
C68 C69 1.381(11) . ?
C68 H68 0.9300 . ?
C69 N67 1.471(10) . ?
N67 O69 1.200(8) . ?
N67 O68 1.217(8) . ?
O71 C72 1.255(6) . ?
O73 C72 1.246(6) . ?
C72 C74 1.504(7) . ?
C74 C79 1.357(8) . ?
C74 C75 1.369(8) . ?
C75 C76 1.363(9) . ?
C75 H75 0.9300 . ?
C76 C77 1.364(12) . ?
C76 H76 0.9300 . ?
C77 C78 1.361(12) . ?
C77 H77 0.9300 . ?
C78 C79 1.377(9) . ?
C78 H78 0.9300 . ?
C79 N77 1.498(10) . ?
N77 O79 1.179(9) . ?
N77 O78 1.215(9) . ?
O81 C82 1.240(6) . ?
O83 C82 1.256(6) . ?
C82 C84 1.507(7) . ?
C84 C85 1.372(8) . ?
C84 C89 1.386(8) . ?
C85 C86 1.382(8) . ?
C85 H85 0.9300 . ?
C86 C87 1.377(10) . ?
C86 H86 0.9300 . ?
C87 C88 1.353(10) . ?
C87 H87 0.9300 . ?
C88 C89 1.372(8) . ?
C88 H88 0.9300 . ?
C89 N87 1.464(9) . ?
N87 O88 1.196(8) . ?
N87 O89 1.214(8) . ?
O91 C92 1.272(6) . ?
O93 C92 1.238(6) . ?
C92 C94 1.507(7) . ?
C94 C95 1.373(9) . ?
C94 C99 1.379(8) . ?
C95 C96 1.376(10) . ?
C95 H95 0.9300 . ?
C96 C97 1.364(11) . ?
C96 H96 0.9300 . ?
C97 C98 1.378(11) . ?
C97 H97 0.9300 . ?
C98 C99 1.378(8) . ?
C98 H98 0.9300 . ?
C99 N97 1.468(8) . ?
N97 O98 1.197(7) . ?
N97 O99 1.203(7) . ?
O101 C102 1.262(6) . ?
O103 C102 1.242(6) . ?
C102 C104 1.494(7) . ?
C104 C105 1.373(8) . ?
C104 C109 1.395(8) . ?
C105 C106 1.377(8) . ?
C105 H105 0.9300 . ?
C106 C107 1.364(10) . ?
C106 H106 0.9300 . ?
C107 C108 1.359(10) . ?
C107 H107 0.9300 . ?
C108 C109 1.367(9) . ?
C108 H108 0.9300 . ?
C109 N107 1.458(9) . ?
N107 O108 1.192(10) . ?
N107 O109 1.212(10) . ?
O1A C1A 1.153(10) . ?
C1A C2A 1.398(15) . ?
C1A C3A 1.547(13) . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
O1B C1B 1.175(8) . ?
C1B C2B 1.413(12) . ?
C1B C3B 1.543(11) . ?
C2B H2B1 0.9600 . ?
C2B H2B2 0.9600 . ?
C2B H2B3 0.9600 . ?
C3B H3B1 0.9600 . ?
C3B H3B2 0.9600 . ?
C3B H3B3 0.9600 . ?
C2C O1C 1.203(9) . ?
C2C C1C 1.354(11) . ?
C2C C3C 1.448(11) . ?
C1C H1C1 0.9600 . ?
C1C H1C2 0.9600 . ?
C1C H1C3 0.9600 . ?
C3C H3C1 0.9600 . ?
C3C H3C2 0.9600 . ?
C3C H3C3 0.9600 . ?
N1S C2S 1.3900 . ?
N1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9300 . ?
C3S N4S 1.3900 . ?
C3S H3S 0.9300 . ?
N4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9300 . ?
C6S H6S 0.9300 . ?
O7S C7S 1.271(14) . ?
C7S H7S1 0.9600 . ?
C7S H7S2 0.9600 . ?
C7S H7S3 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 O2 84.00(13) . . ?
O1 Mn1 O21 170.33(15) . . ?
O2 Mn1 O21 96.18(13) . . ?
O1 Mn1 O83 93.53(13) . . ?
O2 Mn1 O83 169.61(15) . . ?
O21 Mn1 O83 87.95(14) . . ?
O1 Mn1 O61 100.69(14) . . ?
O2 Mn1 O61 85.16(13) . . ?
O21 Mn1 O61 88.95(14) . . ?
O83 Mn1 O61 85.38(14) . . ?
O1 Mn1 O11 84.56(13) . . ?
O2 Mn1 O11 98.62(13) . . ?
O21 Mn1 O11 85.86(14) . . ?
O83 Mn1 O11 91.17(14) . . ?
O61 Mn1 O11 173.87(13) . . ?
O1 Mn1 Mn2 42.10(9) . . ?
O2 Mn1 Mn2 41.91(9) . . ?
O21 Mn1 Mn2 137.25(10) . . ?
O83 Mn1 Mn2 134.80(10) . . ?
O61 Mn1 Mn2 93.99(10) . . ?
O11 Mn1 Mn2 92.04(9) . . ?
O1 Mn1 Mn6 43.07(9) . . ?
O2 Mn1 Mn6 105.39(10) . . ?
O21 Mn1 Mn6 128.28(11) . . ?
O83 Mn1 Mn6 79.10(10) . . ?
O61 Mn1 Mn6 138.42(9) . . ?
O11 Mn1 Mn6 45.23(8) . . ?
Mn2 Mn1 Mn6 71.77(3) . . ?
O1 Mn1 Mn3 106.47(10) . . ?
O2 Mn1 Mn3 43.78(10) . . ?
O21 Mn1 Mn3 79.81(10) . . ?
O83 Mn1 Mn3 128.43(11) . . ?
O61 Mn1 Mn3 44.91(9) . . ?
O11 Mn1 Mn3 136.74(9) . . ?
Mn2 Mn1 Mn3 72.84(3) . . ?
Mn6 Mn1 Mn3 144.61(3) . . ?
O2 Mn2 O1 83.61(13) . . ?
O2 Mn2 O91 95.22(13) . . ?
O1 Mn2 O91 170.27(15) . . ?
O2 Mn2 O43 169.23(15) . . ?
O1 Mn2 O43 92.92(13) . . ?
O91 Mn2 O43 89.88(14) . . ?
O2 Mn2 O53 97.09(13) . . ?
O1 Mn2 O53 84.30(13) . . ?
O91 Mn2 O53 86.27(14) . . ?
O43 Mn2 O53 92.70(14) . . ?
O2 Mn2 O101 84.63(13) . . ?
O1 Mn2 O101 98.75(13) . . ?
O91 Mn2 O101 90.73(14) . . ?
O43 Mn2 O101 85.83(14) . . ?
O53 Mn2 O101 176.66(13) . . ?
O2 Mn2 Mn1 42.01(9) . . ?
O1 Mn2 Mn1 41.60(9) . . ?
O91 Mn2 Mn1 136.46(10) . . ?
O43 Mn2 Mn1 133.66(10) . . ?
O53 Mn2 Mn1 91.00(9) . . ?
O101 Mn2 Mn1 92.18(9) . . ?
O2 Mn2 Mn4 104.32(10) . . ?
O1 Mn2 Mn4 42.84(9) . . ?
O91 Mn2 Mn4 128.98(11) . . ?
O43 Mn2 Mn4 79.49(10) . . ?
O53 Mn2 Mn4 45.32(8) . . ?
O101 Mn2 Mn4 137.04(9) . . ?
Mn1 Mn2 Mn4 70.89(3) . . ?
O2 Mn2 Mn5 42.63(10) . . ?
O1 Mn2 Mn5 106.16(10) . . ?
O91 Mn2 Mn5 78.89(10) . . ?
O43 Mn2 Mn5 129.97(11) . . ?
O53 Mn2 Mn5 134.12(9) . . ?
O101 Mn2 Mn5 46.36(9) . . ?
Mn1 Mn2 Mn5 72.23(3) . . ?
Mn4 Mn2 Mn5 143.06(3) . . ?
O71 Mn3 O7S 95.8(6) . . ?
O71 Mn3 O51 98.96(15) . . ?
O7S Mn3 O51 82.7(5) . . ?
O71 Mn3 O23 88.36(15) . . ?
O7S Mn3 O23 90.2(5) . . ?
O51 Mn3 O23 170.24(15) . . ?
O71 Mn3 O2 94.01(14) . . ?
O7S Mn3 O2 169.8(6) . . ?
O51 Mn3 O2 98.36(13) . . ?
O23 Mn3 O2 87.50(13) . . ?
O71 Mn3 O61 168.33(15) . . ?
O7S Mn3 O61 93.5(6) . . ?
O51 Mn3 O61 89.14(13) . . ?
O23 Mn3 O61 84.63(13) . . ?
O2 Mn3 O61 76.41(12) . . ?
O71 Mn3 N1S 96.9(2) . . ?
O7S Mn3 N1S 7.1(7) . . ?
O51 Mn3 N1S 89.4(2) . . ?
O23 Mn3 N1S 83.3(2) . . ?
O2 Mn3 N1S 165.5(2) . . ?
O61 Mn3 N1S 91.5(2) . . ?
O71 Mn3 Mn1 125.14(11) . . ?
O7S Mn3 Mn1 134.3(6) . . ?
O51 Mn3 Mn1 106.82(9) . . ?
O23 Mn3 Mn1 73.57(9) . . ?
O2 Mn3 Mn1 35.69(8) . . ?
O61 Mn3 Mn1 43.70(9) . . ?
N1S Mn3 Mn1 130.1(2) . . ?
O31 Mn4 O63 100.77(15) . . ?
O31 Mn4 O41 90.07(14) . . ?
O63 Mn4 O41 165.20(15) . . ?
O31 Mn4 O1B 92.19(16) . . ?
O63 Mn4 O1B 82.14(16) . . ?
O41 Mn4 O1B 87.44(16) . . ?
O31 Mn4 O1 92.59(13) . . ?
O63 Mn4 O1 98.75(13) . . ?
O41 Mn4 O1 90.72(13) . . ?
O1B Mn4 O1 174.88(15) . . ?
O31 Mn4 O53 166.42(14) . . ?
O63 Mn4 O53 89.50(13) . . ?
O41 Mn4 O53 81.55(13) . . ?
O1B Mn4 O53 98.06(15) . . ?
O1 Mn4 O53 76.93(12) . . ?
O31 Mn4 Mn2 122.76(11) . . ?
O63 Mn4 Mn2 108.09(10) . . ?
O41 Mn4 Mn2 73.46(9) . . ?
O1B Mn4 Mn2 139.18(13) . . ?
O1 Mn4 Mn2 35.76(8) . . ?
O53 Mn4 Mn2 44.50(9) . . ?
O73 Mn5 O13 108.88(14) . . ?
O73 Mn5 O93 83.36(14) . . ?
O13 Mn5 O93 164.79(15) . . ?
O73 Mn5 O3 93.26(16) . . ?
O13 Mn5 O3 82.04(15) . . ?
O93 Mn5 O3 88.43(15) . . ?
O73 Mn5 O2 93.25(13) . . ?
O13 Mn5 O2 95.92(12) . . ?
O93 Mn5 O2 92.24(13) . . ?
O3 Mn5 O2 173.49(15) . . ?
O73 Mn5 O101 161.99(14) . . ?
O13 Mn5 O101 87.22(13) . . ?
O93 Mn5 O101 82.21(13) . . ?
O3 Mn5 O101 97.05(16) . . ?
O2 Mn5 O101 76.64(12) . . ?
O73 Mn5 Mn2 120.23(11) . . ?
O13 Mn5 Mn2 105.52(9) . . ?
O93 Mn5 Mn2 74.32(9) . . ?
O3 Mn5 Mn2 139.17(14) . . ?
O2 Mn5 Mn2 35.48(8) . . ?
O101 Mn5 Mn2 44.87(9) . . ?
O33 Mn6 O103 106.34(15) . . ?
O33 Mn6 O81 85.47(14) . . ?
O103 Mn6 O81 164.95(15) . . ?
O33 Mn6 O1A 100.18(18) . . ?
O103 Mn6 O1A 83.46(17) . . ?
O81 Mn6 O1A 85.30(17) . . ?
O33 Mn6 O1 89.32(13) . . ?
O103 Mn6 O1 99.14(13) . . ?
O81 Mn6 O1 90.13(13) . . ?
O1A Mn6 O1 169.07(16) . . ?
O33 Mn6 O11 161.21(14) . . ?
O103 Mn6 O11 88.18(13) . . ?
O81 Mn6 O11 82.47(13) . . ?
O1A Mn6 O11 93.16(17) . . ?
O1 Mn6 O11 76.38(11) . . ?
O33 Mn6 Mn1 118.19(11) . . ?
O103 Mn6 Mn1 107.22(9) . . ?
O81 Mn6 Mn1 73.92(9) . . ?
O1A Mn6 Mn1 133.82(14) . . ?
O1 Mn6 Mn1 35.27(8) . . ?
O11 Mn6 Mn1 44.28(9) . . ?
Mn1 O1 Mn2 96.30(13) . . ?
Mn1 O1 Mn4 117.07(15) . . ?
Mn2 O1 Mn4 101.40(13) . . ?
Mn1 O1 Mn6 101.65(14) . . ?
Mn2 O1 Mn6 117.73(15) . . ?
Mn4 O1 Mn6 120.71(13) . . ?
Mn2 O2 Mn1 96.08(13) . . ?
Mn2 O2 Mn5 101.89(14) . . ?
Mn1 O2 Mn5 119.76(15) . . ?
Mn2 O2 Mn3 119.55(15) . . ?
Mn1 O2 Mn3 100.53(14) . . ?
Mn5 O2 Mn3 117.95(13) . . ?
Mn5 O3 H3A 131(4) . . ?
Mn5 O3 H3B 117(4) . . ?
H3A O3 H3B 111(3) . . ?
C12 O11 Mn1 121.5(3) . . ?
C12 O11 Mn6 143.5(3) . . ?
Mn1 O11 Mn6 90.48(12) . . ?
C12 O13 Mn5 130.7(3) . . ?
O13 C12 O11 125.2(5) . . ?
O13 C12 C14 118.3(4) . . ?
O11 C12 C14 116.5(4) . . ?
C15 C14 C19 116.3(5) . . ?
C15 C14 C12 120.0(5) . . ?
C19 C14 C12 123.5(5) . . ?
C14 C15 C16 121.4(6) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.9(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.3(6) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C14 122.6(6) . . ?
C18 C19 N17 117.4(6) . . ?
C14 C19 N17 120.0(5) . . ?
O18 N17 O19 126.2(7) . . ?
O18 N17 C19 118.0(7) . . ?
O19 N17 C19 115.7(8) . . ?
C22 O21 Mn1 130.9(3) . . ?
C22 O23 Mn3 128.8(3) . . ?
O23 C22 O21 126.3(5) . . ?
O23 C22 C24 119.4(5) . . ?
O21 C22 C24 114.3(5) . . ?
C25 C24 C29 117.1(5) . . ?
C25 C24 C22 118.6(5) . . ?
C29 C24 C22 124.3(5) . . ?
C24 C25 C26 121.7(7) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 120.3(8) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.0(7) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 119.5(6) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C24 121.4(6) . . ?
C28 C29 N27 117.1(6) . . ?
C24 C29 N27 121.3(5) . . ?
O29 N27 O28 124.7(7) . . ?
O29 N27 C29 117.7(6) . . ?
O28 N27 C29 117.5(5) . . ?
C32 O31 Mn4 127.3(3) . . ?
C32 O33 Mn6 123.3(3) . . ?
O31 C32 O33 127.0(5) . . ?
O31 C32 C34 115.8(5) . . ?
O33 C32 C34 117.2(5) . . ?
C35 C34 C39 117.0(5) . . ?
C35 C34 C32 120.3(5) . . ?
C39 C34 C32 122.4(5) . . ?
C34 C35 C36 120.8(6) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 120.0(6) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.3(6) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 118.3(7) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C38 C39 C34 123.3(6) . . ?
C38 C39 N37 115.8(6) . . ?
C34 C39 N37 120.4(6) . . ?
O38 N37 O39 134.1(12) . . ?
O38 N37 C39 112.3(10) . . ?
O39 N37 C39 113.1(9) . . ?
C42 O41 Mn4 126.7(3) . . ?
C42 O43 Mn2 129.3(3) . . ?
O41 C42 O43 126.3(5) . . ?
O41 C42 C44 117.8(4) . . ?
O43 C42 C44 115.8(5) . . ?
C45 C44 C49 117.3(5) . . ?
C45 C44 C42 118.8(5) . . ?
C49 C44 C42 123.2(6) . . ?
C44 C45 C46 120.5(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 120.7(7) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 119.7(7) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 120.1(7) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C44 121.6(7) . . ?
C48 C49 N47 118.7(6) . . ?
C44 C49 N47 119.6(6) . . ?
O49 N47 O48 124.8(8) . . ?
O49 N47 C49 118.9(6) . . ?
O48 N47 C49 116.3(7) . . ?
C52 O51 Mn3 128.5(3) . . ?
C52 O53 Mn2 125.8(3) . . ?
C52 O53 Mn4 140.2(3) . . ?
Mn2 O53 Mn4 90.18(12) . . ?
O51 C52 O53 124.8(5) . . ?
O51 C52 C54 119.1(4) . . ?
O53 C52 C54 116.1(4) . . ?
C55 C54 C59 116.2(5) . . ?
C55 C54 C52 119.8(5) . . ?
C59 C54 C52 124.0(5) . . ?
C54 C55 C56 121.2(6) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C57 C56 C55 120.1(6) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.6(6) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C57 C58 C59 118.7(6) . . ?
C57 C58 H58 120.7 . . ?
C59 C58 H58 120.7 . . ?
C58 C59 C54 123.1(5) . . ?
C58 C59 N57 114.8(5) . . ?
C54 C59 N57 122.1(5) . . ?
O59 N57 O58 123.9(6) . . ?
O59 N57 C59 117.8(6) . . ?
O58 N57 C59 118.1(5) . . ?
C62 O61 Mn1 123.5(3) . . ?
C62 O61 Mn3 140.6(3) . . ?
Mn1 O61 Mn3 91.39(13) . . ?
C62 O63 Mn4 128.6(3) . . ?
O63 C62 O61 124.7(5) . . ?
O63 C62 C64 117.8(5) . . ?
O61 C62 C64 117.3(5) . . ?
C65 C64 C69 118.5(7) . . ?
C65 C64 C62 118.4(6) . . ?
C69 C64 C62 123.0(6) . . ?
C64 C65 C66 120.8(8) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C67 C66 C65 118.9(10) . . ?
C67 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C68 C67 C66 121.2(10) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C67 C68 C69 119.0(10) . . ?
C67 C68 H68 120.5 . . ?
C69 C68 H68 120.5 . . ?
C64 C69 C68 121.6(9) . . ?
C64 C69 N67 120.7(6) . . ?
C68 C69 N67 117.5(8) . . ?
O69 N67 O68 123.7(9) . . ?
O69 N67 C69 118.4(8) . . ?
O68 N67 C69 117.9(6) . . ?
C72 O71 Mn3 128.6(4) . . ?
C72 O73 Mn5 126.0(3) . . ?
O73 C72 O71 127.4(5) . . ?
O73 C72 C74 117.2(5) . . ?
O71 C72 C74 115.4(5) . . ?
C79 C74 C75 116.9(6) . . ?
C79 C74 C72 123.8(6) . . ?
C75 C74 C72 119.1(5) . . ?
C76 C75 C74 121.2(7) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C75 C76 C77 120.3(8) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C78 C77 C76 120.3(7) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C77 C78 C79 117.8(8) . . ?
C77 C78 H78 121.1 . . ?
C79 C78 H78 121.1 . . ?
C74 C79 C78 123.5(7) . . ?
C74 C79 N77 119.8(6) . . ?
C78 C79 N77 116.4(7) . . ?
O79 N77 O78 125.9(10) . . ?
O79 N77 C79 117.9(9) . . ?
O78 N77 C79 116.3(8) . . ?
C82 O81 Mn6 127.5(3) . . ?
C82 O83 Mn1 130.4(3) . . ?
O81 C82 O83 126.2(5) . . ?
O81 C82 C84 117.7(4) . . ?
O83 C82 C84 116.0(5) . . ?
C85 C84 C89 116.3(5) . . ?
C85 C84 C82 119.1(5) . . ?
C89 C84 C82 124.1(5) . . ?
C84 C85 C86 121.2(6) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 H85 119.4 . . ?
C87 C86 C85 120.4(7) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C88 C87 C86 119.7(6) . . ?
C88 C87 H87 120.2 . . ?
C86 C87 H87 120.2 . . ?
C87 C88 C89 119.1(7) . . ?
C87 C88 H88 120.4 . . ?
C89 C88 H88 120.4 . . ?
C88 C89 C84 123.2(7) . . ?
C88 C89 N87 116.6(6) . . ?
C84 C89 N87 120.1(5) . . ?
O88 N87 O89 125.4(8) . . ?
O88 N87 C89 116.9(8) . . ?
O89 N87 C89 117.8(7) . . ?
C92 O91 Mn2 130.6(3) . . ?
C92 O93 Mn5 127.1(3) . . ?
O93 C92 O91 126.4(5) . . ?
O93 C92 C94 118.0(4) . . ?
O91 C92 C94 115.4(5) . . ?
C95 C94 C99 116.9(6) . . ?
C95 C94 C92 118.3(5) . . ?
C99 C94 C92 124.5(6) . . ?
C94 C95 C96 121.8(7) . . ?
C94 C95 H95 119.1 . . ?
C96 C95 H95 119.1 . . ?
C97 C96 C95 120.0(8) . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C97 C98 119.9(7) . . ?
C96 C97 H97 120.0 . . ?
C98 C97 H97 120.0 . . ?
C99 C98 C97 118.8(7) . . ?
C99 C98 H98 120.6 . . ?
C97 C98 H98 120.6 . . ?
C98 C99 C94 122.5(7) . . ?
C98 C99 N97 116.7(6) . . ?
C94 C99 N97 120.8(5) . . ?
O98 N97 O99 125.1(7) . . ?
O98 N97 C99 118.2(6) . . ?
O99 N97 C99 116.7(6) . . ?
C102 O101 Mn2 124.2(3) . . ?
C102 O101 Mn5 142.9(3) . . ?
Mn2 O101 Mn5 88.77(12) . . ?
C102 O103 Mn6 129.6(3) . . ?
O103 C102 O101 124.7(5) . . ?
O103 C102 C104 118.4(5) . . ?
O101 C102 C104 116.9(4) . . ?
C105 C104 C109 116.0(5) . . ?
C105 C104 C102 120.4(5) . . ?
C109 C104 C102 123.6(5) . . ?
C104 C105 C106 121.7(6) . . ?
C104 C105 H105 119.1 . . ?
C106 C105 H105 119.1 . . ?
C107 C106 C105 120.0(7) . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C108 C107 C106 120.5(7) . . ?
C108 C107 H107 119.7 . . ?
C106 C107 H107 119.7 . . ?
C107 C108 C109 118.7(7) . . ?
C107 C108 H108 120.6 . . ?
C109 C108 H108 120.6 . . ?
C108 C109 C104 123.0(6) . . ?
C108 C109 N107 115.0(6) . . ?
C104 C109 N107 122.0(6) . . ?
O108 N107 O109 124.9(9) . . ?
O108 N107 C109 118.3(9) . . ?
O109 N107 C109 116.7(9) . . ?
C1A O1A Mn6 148.2(8) . . ?
O1A C1A C2A 124.8(12) . . ?
O1A C1A C3A 119.9(11) . . ?
C2A C1A C3A 115.2(10) . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1A C3A H3A1 109.5 . . ?
C1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C1B O1B Mn4 143.9(6) . . ?
O1B C1B C2B 123.1(9) . . ?
O1B C1B C3B 118.7(9) . . ?
C2B C1B C3B 118.1(8) . . ?
C1B C2B H2B1 109.5 . . ?
C1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C1B C3B H3B1 109.5 . . ?
C1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
O1C C2C C1C 123.0(10) . . ?
O1C C2C C3C 116.1(9) . . ?
C1C C2C C3C 120.8(10) . . ?
C2C C1C H1C1 109.5 . . ?
C2C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
C2C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
C2C C3C H3C1 109.5 . . ?
C2C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
C2C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
C2S N1S C6S 120.0 . . ?
C2S N1S Mn3 118.6(4) . . ?
C6S N1S Mn3 120.5(4) . . ?
N1S C2S C3S 120.0 . . ?
N1S C2S H2S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
N4S C3S C2S 120.0 . . ?
N4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C5S N4S C3S 120.0 . . ?
N4S C5S C6S 120.0 . . ?
N4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S N1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
N1S C6S H6S 120.0 . . ?
C7S O7S Mn3 144.9(15) . . ?
O7S C7S H7S1 109.5 . . ?
O7S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
O7S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?

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
O3 H3A O1C 0.86(2) 1.87(2) 2.727(9) 174(5) 5_655
O3 H3B O18 0.84(2) 2.20(3) 2.992(7) 158(5) .


_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1049358'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78.45 H52.23 Mn6 N14.23 O42'
_chemical_formula_weight         2195.86

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   P21/n

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

_cell_length_a                   13.408(5)
_cell_length_b                   27.548(5)
_cell_length_c                   24.733(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.406(5)
_cell_angle_gamma                90.00
_cell_volume                     9013(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    62179
_cell_measurement_theta_min      1.11
_cell_measurement_theta_max      25.38

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4434
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Bruker SMART diffractometer'
_diffrn_measurement_method       '360 frames, from 60 mm, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            62179
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         25.38
_reflns_number_total             16277
_reflns_number_gt                12275
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'

_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)+(0.0513P)²+12.5394P] 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         16277
_refine_ls_number_parameters     1294
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.986
_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 0.77579(4) 0.154209(17) 0.189609(19) 0.03144(12) Uani 1 1 d . D .
Mn2 Mn 0.93051(4) 0.164209(17) 0.279984(19) 0.03057(12) Uani 1 1 d . D .
Mn4 Mn 0.90311(4) 0.051927(18) 0.25204(2) 0.03687(13) Uani 1 1 d . . .
Mn6 Mn 0.69077(4) 0.125874(18) 0.29893(2) 0.03536(13) Uani 1 1 d . . .
Mn5 Mn 0.85706(4) 0.270621(19) 0.24114(2) 0.03926(13) Uani 1 1 d . . .
Mn3 Mn 0.97066(4) 0.192460(19) 0.14457(2) 0.03957(14) Uani 1 1 d . . .
O101 O 0.84993(17) 0.22382(8) 0.31647(9) 0.0382(5) Uani 1 1 d . D .
O103 O 0.74711(19) 0.17940(9) 0.35855(10) 0.0462(6) Uani 1 1 d . D .
C102 C 0.8020(3) 0.21547(13) 0.35568(13) 0.0373(8) Uani 1 1 d . . .
C104 C 0.8168(3) 0.25087(14) 0.40235(14) 0.0456(9) Uani 1 1 d . D .
C105 C 0.8896(3) 0.28655(16) 0.40504(18) 0.0632(12) Uani 1 1 d . . .
H105 H 0.9263 0.2898 0.3764 0.076 Uiso 1 1 calc R D .
C106 C 0.9090(4) 0.3175(2) 0.4494(2) 0.095(2) Uani 1 1 d . D .
H106 H 0.9589 0.3411 0.4506 0.113 Uiso 1 1 calc R . .
C107 C 0.8549(5) 0.3135(2) 0.4916(2) 0.101(2) Uani 1 1 d . . .
H107 H 0.8679 0.3345 0.5214 0.121 Uiso 1 1 calc R D .
C108 C 0.7818(4) 0.2788(2) 0.48996(19) 0.0849(17) Uani 1 1 d . D .
H108 H 0.7446 0.2759 0.5184 0.102 Uiso 1 1 calc R . .
C109 C 0.7643(3) 0.24822(16) 0.44574(16) 0.0590(11) Uani 1 1 d . . .
N107 N 0.6818(5) 0.2126(2) 0.4464(2) 0.0911(16) Uani 1 1 d . D .
O108 O 0.6003(4) 0.2225(2) 0.4256(3) 0.148(3) Uani 1 1 d . . .
O109 O 0.7085(5) 0.1735(2) 0.4703(2) 0.145(2) Uani 1 1 d . . .
O31 O 0.78587(19) 0.01220(9) 0.27926(10) 0.0471(6) Uani 1 1 d . D .
O33 O 0.72982(19) 0.05923(9) 0.34144(9) 0.0434(6) Uani 1 1 d . D .
C32 C 0.7498(3) 0.01912(13) 0.32290(14) 0.0403(8) Uani 1 1 d . . .
C34 C 0.7328(3) -0.02573(14) 0.35530(15) 0.0461(9) Uani 1 1 d . D .
C35 C 0.7807(3) -0.06866(15) 0.34588(18) 0.0582(11) Uani 1 1 d . . .
H35 H 0.8227 -0.0694 0.3195 0.070 Uiso 1 1 calc R D .
C36 C 0.7674(4) -0.11074(16) 0.3750(2) 0.0745(14) Uani 1 1 d . D .
H36 H 0.7997 -0.1393 0.3677 0.089 Uiso 1 1 calc R . .
C37 C 0.7069(4) -0.10995(19) 0.4142(2) 0.0792(15) Uani 1 1 d . . .
H37 H 0.6974 -0.1381 0.4335 0.095 Uiso 1 1 calc R D .
C38 C 0.6601(3) -0.06788(18) 0.4254(2) 0.0700(13) Uani 1 1 d . D .
H38 H 0.6204 -0.0670 0.4530 0.084 Uiso 1 1 calc R . .
C39 C 0.6724(3) -0.02680(15) 0.39533(17) 0.0542(10) Uani 1 1 d . . .
N37 N 0.6132(3) 0.01616(16) 0.4077(2) 0.0755(12) Uani 1 1 d . D .
O38 O 0.6423(5) 0.03815(19) 0.44981(18) 0.144(2) Uani 1 1 d . . .
O39 O 0.5397(3) 0.02573(14) 0.3750(2) 0.1108(15) Uani 1 1 d . . .
O51 O 1.09464(19) 0.15349(9) 0.18653(10) 0.0467(6) Uani 1 1 d . D .
O53 O 1.02402(17) 0.10826(8) 0.24509(9) 0.0394(5) Uani 1 1 d . D .
C52 C 1.0935(3) 0.11821(12) 0.21757(14) 0.0364(8) Uani 1 1 d . . .
C54 C 1.1860(2) 0.08703(12) 0.22749(14) 0.0381(8) Uani 1 1 d . D .
C55 C 1.2261(3) 0.07494(14) 0.28076(16) 0.0503(9) Uani 1 1 d . . .
H55 H 1.1900 0.0818 0.3089 0.060 Uiso 1 1 calc R D .
C56 C 1.3199(3) 0.05257(17) 0.2927(2) 0.0666(12) Uani 1 1 d . D .
H56 H 1.3463 0.0446 0.3288 0.080 Uiso 1 1 calc R . .
C57 C 1.3732(4) 0.0424(2) 0.2519(2) 0.0875(17) Uani 1 1 d . . .
H57 H 1.4368 0.0282 0.2602 0.105 Uiso 1 1 calc R D .
C58 C 1.3342(4) 0.0528(2) 0.1985(2) 0.0792(15) Uani 1 1 d . D .
H58 H 1.3700 0.0449 0.1705 0.095 Uiso 1 1 calc R . .
C59 C 1.2415(3) 0.07510(14) 0.18685(16) 0.0490(9) Uani 1 1 d . . .
N57 N 1.1992(3) 0.08283(14) 0.12873(15) 0.0614(9) Uani 1 1 d . D .
O58 O 1.2559(3) 0.09529(19) 0.09783(15) 0.1130(15) Uani 1 1 d . . .
O59 O 1.1102(3) 0.07524(12) 0.11362(13) 0.0773(9) Uani 1 1 d . . .
O91 O 1.05646(17) 0.19980(8) 0.30003(10) 0.0412(6) Uani 1 1 d . . .
O93 O 1.01537(18) 0.27714(8) 0.28111(10) 0.0428(6) Uani 1 1 d . D .
C92 C 1.0762(3) 0.24483(13) 0.29649(13) 0.0366(8) Uani 1 1 d . D .
C94 C 1.1876(3) 0.25605(14) 0.31169(14) 0.0423(8) Uani 1 1 d . . .
C95 C 1.2560(3) 0.22173(17) 0.2999(2) 0.0642(12) Uani 1 1 d . D .
H95 H 1.2323 0.1921 0.2850 0.077 Uiso 1 1 calc R . .
C96 C 1.3590(4) 0.2304(2) 0.3097(2) 0.0824(15) Uani 1 1 d . . .
H96 H 1.4036 0.2070 0.3010 0.099 Uiso 1 1 calc R D .
C97 C 1.3948(4) 0.2732(2) 0.3321(2) 0.0809(15) Uani 1 1 d . D .
H97 H 1.4642 0.2786 0.3395 0.097 Uiso 1 1 calc R . .
C98 C 1.3305(3) 0.30823(19) 0.34361(19) 0.0683(13) Uani 1 1 d . . .
H98 H 1.3554 0.3378 0.3580 0.082 Uiso 1 1 calc R D .
C99 C 1.2277(3) 0.29959(14) 0.33391(15) 0.0472(9) Uani 1 1 d . D .
N97 N 1.1654(3) 0.33686(15) 0.35288(18) 0.0709(11) Uani 1 1 d . . .
O98 O 1.1005(3) 0.32584(14) 0.37811(15) 0.0832(10) Uani 1 1 d . D .
O99 O 1.1885(4) 0.37879(15) 0.3464(2) 0.1326(19) Uani 1 1 d . D .
O71 O 1.0350(2) 0.26183(9) 0.15366(11) 0.0546(7) Uani 1 1 d . A .
O73 O 0.9097(2) 0.30727(10) 0.17605(11) 0.0542(7) Uani 1 1 d . A .
C72 C 0.9904(3) 0.30138(14) 0.15808(15) 0.0485(9) Uani 1 1 d . . .
C74 C 1.0427(3) 0.34563(10) 0.13531(15) 0.0735(15) Uani 1 1 d GDU A 1
C75 C 1.0749(3) 0.34078(12) 0.08493(17) 0.119(3) Uani 1 1 d GDU A 1
H75 H 1.0683 0.3111 0.0667 0.143 Uiso 0.70 1 calc PR A 1
C76 C 1.1169(4) 0.38024(17) 0.0618(2) 0.173(4) Uani 1 1 d GDU A 1
H76 H 1.1384 0.3770 0.0281 0.207 Uiso 1 1 calc R A 1
C77 C 1.1268(4) 0.42455(14) 0.0890(3) 0.180(4) Uani 1 1 d GU A 1
H77 H 1.1549 0.4509 0.0735 0.217 Uiso 1 1 calc R A 1
C78 C 1.0946(4) 0.42940(10) 0.1394(2) 0.132(3) Uani 1 1 d GDU A 1
H78 H 1.1012 0.4590 0.1576 0.158 Uiso 1 1 calc R A 1
C79 C 1.0526(3) 0.38994(12) 0.16254(16) 0.105(2) Uani 1 1 d GDU A 1
H79 H 1.0310 0.3932 0.1962 0.125 Uiso 0.30 1 calc PR A 1
N77B N 1.0769(9) 0.3014(4) 0.0629(4) 0.063(3) Uiso 0.30 1 d PD B 2
O79B O 1.1599(9) 0.2877(5) 0.0668(5) 0.089(3) Uiso 0.30 1 d PD B 2
O78B O 0.9984(9) 0.2996(4) 0.0397(5) 0.080(3) Uiso 0.30 1 d PD B 2
O78A O 0.9695(6) 0.4314(3) 0.2153(3) 0.133(3) Uani 0.70 1 d PD C 2
O79A O 1.0652(6) 0.3714(2) 0.2464(2) 0.131(3) Uani 0.70 1 d PD C 2
N77A N 1.0277(6) 0.3963(2) 0.2091(2) 0.0807(18) Uani 0.70 1 d PD C 2
O23 O 0.8431(2) 0.22028(10) 0.09001(10) 0.0520(7) Uani 1 1 d . D .
O21 O 0.71271(18) 0.19292(9) 0.12652(9) 0.0425(6) Uani 1 1 d . . .
C22 C 0.7521(3) 0.21725(13) 0.09183(14) 0.0423(9) Uani 1 1 d . D .
C24 C 0.6795(3) 0.24521(14) 0.05075(16) 0.0535(10) Uani 1 1 d . . .
C25 C 0.5895(4) 0.26080(18) 0.0642(2) 0.0785(15) Uani 1 1 d . D .
H25 H 0.5718 0.2522 0.0978 0.094 Uiso 1 1 calc R . .
C26 C 0.5241(5) 0.2897(2) 0.0275(3) 0.112(2) Uani 1 1 d . . .
H26 H 0.4634 0.3003 0.0369 0.134 Uiso 1 1 calc R D .
C27 C 0.5487(6) 0.3022(2) -0.0220(3) 0.115(3) Uani 1 1 d . D .
H27 H 0.5047 0.3212 -0.0462 0.138 Uiso 1 1 calc R . .
C28 C 0.6368(6) 0.28714(19) -0.0359(2) 0.094(2) Uani 1 1 d . . .
H28 H 0.6537 0.2956 -0.0697 0.112 Uiso 1 1 calc R D .
C29 C 0.7014(4) 0.25920(16) 0.00012(17) 0.0678(13) Uani 1 1 d . D .
N27 N 0.7919(5) 0.2415(2) -0.01958(18) 0.1096(19) Uani 1 1 d . . .
O28 O 0.8495(6) 0.2706(3) -0.0312(3) 0.218(4) Uani 1 1 d . D .
O29 O 0.8013(4) 0.1978(2) -0.02388(16) 0.1310(19) Uani 1 1 d . D .
O13 O 0.69321(18) 0.26601(9) 0.21768(11) 0.0498(6) Uani 1 1 d . D .
O11 O 0.66341(18) 0.18840(9) 0.23495(10) 0.0428(6) Uani 1 1 d . D .
C12 C 0.6354(3) 0.23146(14) 0.22170(15) 0.0434(9) Uani 1 1 d . . .
C14 C 0.5231(3) 0.23910(14) 0.20574(16) 0.0491(9) Uani 1 1 d . D .
C15 C 0.4613(3) 0.20026(17) 0.1870(2) 0.0698(13) Uani 1 1 d . . .
H15 H 0.4892 0.1693 0.1877 0.084 Uiso 1 1 calc R D .
C16 C 0.3602(4) 0.2062(2) 0.1675(3) 0.0964(19) Uani 1 1 d . D .
H16 H 0.3208 0.1794 0.1552 0.116 Uiso 1 1 calc R . .
C17 C 0.3173(4) 0.2511(2) 0.1659(3) 0.1006(19) Uani 1 1 d . . .
H17 H 0.2486 0.2549 0.1530 0.121 Uiso 1 1 calc R D .
C18 C 0.3754(4) 0.2904(2) 0.1834(3) 0.0926(18) Uani 1 1 d . D .
H18 H 0.3471 0.3213 0.1816 0.111 Uiso 1 1 calc R . .
C19 C 0.4770(3) 0.28397(16) 0.2037(2) 0.0644(12) Uani 1 1 d . . .
N17 N 0.5335(4) 0.32707(16) 0.2263(3) 0.103(2) Uani 1 1 d . D .
O18 O 0.5697(4) 0.3264(2) 0.2746(3) 0.134(2) Uani 1 1 d . . .
O19 O 0.5372(4) 0.36084(18) 0.1950(4) 0.196(3) Uani 1 1 d . . .
O41 O 0.96875(19) 0.05616(9) 0.33833(10) 0.0462(6) Uani 1 1 d . D .
O43 O 0.95589(18) 0.13560(9) 0.35404(9) 0.0412(6) Uani 1 1 d . . .
C42 C 0.9682(2) 0.09148(13) 0.36869(13) 0.0376(8) Uani 1 1 d . D .
C44 C 0.9785(3) 0.08248(13) 0.42935(14) 0.0413(8) Uani 1 1 d . . .
C45 C 0.8953(3) 0.08919(17) 0.45491(16) 0.0587(11) Uani 1 1 d . D .
H45 H 0.8353 0.1009 0.4349 0.070 Uiso 1 1 calc R . .
C46 C 0.9006(4) 0.0786(2) 0.51002(18) 0.0740(14) Uani 1 1 d . . .
H46 H 0.8442 0.0836 0.5268 0.089 Uiso 1 1 calc R D .
C47 C 0.9872(4) 0.0611(2) 0.54005(18) 0.0772(15) Uani 1 1 d . D .
H47 H 0.9899 0.0544 0.5771 0.093 Uiso 1 1 calc R . .
C48 C 1.0706(4) 0.05336(18) 0.51569(17) 0.0671(13) Uani 1 1 d . . .
H48 H 1.1296 0.0406 0.5356 0.081 Uiso 1 1 calc R D .
C49 C 1.0650(3) 0.06484(15) 0.46104(15) 0.0511(10) Uani 1 1 d . D .
N47 N 1.1563(3) 0.05962(17) 0.43665(15) 0.0701(11) Uani 1 1 d . . .
O48 O 1.2134(3) 0.0266(2) 0.4519(2) 0.139(2) Uani 1 1 d . D .
O49 O 1.1725(2) 0.08924(15) 0.40325(14) 0.0842(11) Uani 1 1 d . D .
O83 O 0.68102(18) 0.10221(8) 0.16190(9) 0.0397(5) Uani 1 1 d . . .
O81 O 0.60584(18) 0.08405(9) 0.23364(9) 0.0429(6) Uani 1 1 d . D .
C82 C 0.6215(2) 0.07782(12) 0.18620(13) 0.0345(7) Uani 1 1 d . D .
C84 C 0.5672(2) 0.03664(12) 0.15428(14) 0.0372(8) Uani 1 1 d . . .
C85 C 0.5613(3) -0.00738(13) 0.18013(16) 0.0473(9) Uani 1 1 d . D .
H85 H 0.5900 -0.0106 0.2168 0.057 Uiso 1 1 calc R . .
C86 C 0.5134(3) -0.04676(15) 0.15246(19) 0.0603(11) Uani 1 1 d . . .
H86 H 0.5105 -0.0762 0.1705 0.072 Uiso 1 1 calc R D .
C87 C 0.4702(4) -0.04251(17) 0.09859(19) 0.0676(13) Uani 1 1 d . D .
H87 H 0.4379 -0.0690 0.0802 0.081 Uiso 1 1 calc R . .
C88 C 0.4746(3) 0.00107(17) 0.07146(17) 0.0653(12) Uani 1 1 d . . .
H88 H 0.4454 0.0043 0.0349 0.078 Uiso 1 1 calc R D .
C89 C 0.5233(3) 0.03976(14) 0.09983(15) 0.0461(9) Uani 1 1 d . D .
N87 N 0.5200(3) 0.08684(14) 0.07102(14) 0.0640(10) Uani 1 1 d . . .
O88 O 0.5403(4) 0.08673(15) 0.02524(14) 0.1216(17) Uani 1 1 d . D .
O89 O 0.4942(3) 0.12202(12) 0.09411(13) 0.0752(9) Uani 1 1 d . D .
O61 O 0.87808(18) 0.11877(8) 0.13903(9) 0.0407(6) Uani 1 1 d . D .
O63 O 0.8728(2) 0.04139(9) 0.16478(10) 0.0493(6) Uani 1 1 d . D .
C62 C 0.8722(3) 0.07364(14) 0.12950(14) 0.0415(8) Uani 1 1 d . . .
C64 C 0.8572(3) 0.05880(14) 0.07008(15) 0.0488(9) Uani 1 1 d . D .
C65 C 0.8168(4) 0.09199(19) 0.03132(17) 0.0715(13) Uani 1 1 d . . .
H65 H 0.8045 0.1235 0.0419 0.086 Uiso 1 1 calc R D .
C66 C 0.7939(5) 0.0790(2) -0.0237(2) 0.0975(19) Uani 1 1 d . D .
H66 H 0.7655 0.1018 -0.0494 0.117 Uiso 1 1 calc R . .
C67 C 0.8123(5) 0.0339(3) -0.0401(2) 0.110(2) Uani 1 1 d . . .
H67 H 0.7975 0.0259 -0.0771 0.132 Uiso 1 1 calc R D .
C68 C 0.8526(6) -0.0001(2) -0.0028(2) 0.106(2) Uani 1 1 d . D .
H68 H 0.8647 -0.0315 -0.0139 0.127 Uiso 1 1 calc R . .
C69 C 0.8751(4) 0.01304(16) 0.05143(18) 0.0722(14) Uani 1 1 d . . .
N67 N 0.9260(6) -0.02532(19) 0.0892(2) 0.105(2) Uani 1 1 d . D .
O68 O 1.0082(5) -0.0168(2) 0.1151(3) 0.149(2) Uani 1 1 d . . .
O69 O 0.8812(7) -0.06223(18) 0.0903(2) 0.188(3) Uani 1 1 d . . .
O1 O 0.82243(15) 0.12165(7) 0.25610(8) 0.0303(5) Uani 1 1 d . D .
O2 O 0.88496(16) 0.19686(7) 0.21288(8) 0.0308(5) Uani 1 1 d . D .
N3S N 0.5520(3) 0.13303(12) 0.33712(15) 0.0558(9) Uani 1 1 d . D .
C3S C 0.5013(3) 0.13246(17) 0.3694(2) 0.0644(12) Uani 1 1 d . . .
C4S C 0.4350(4) 0.1321(2) 0.4114(2) 0.099(2) Uani 1 1 d . D .
H4A H 0.4419 0.1622 0.4312 0.148 Uiso 1 1 calc R . .
H4B H 0.4538 0.1057 0.4364 0.148 Uiso 1 1 calc R . .
H4C H 0.3660 0.1281 0.3940 0.148 Uiso 1 1 calc R . .
N1S N 1.0312(3) 0.17794(15) 0.06723(15) 0.0702(11) Uani 1 1 d . D .
C1S C 1.0367(4) 0.16948(18) 0.0243(2) 0.0722(13) Uani 1 1 d . . .
C2S C 1.0437(6) 0.1576(3) -0.0325(2) 0.132(3) Uani 1 1 d . D .
H2A H 1.1073 0.1422 -0.0340 0.197 Uiso 1 1 calc R . .
H2B H 1.0387 0.1869 -0.0539 0.197 Uiso 1 1 calc R . .
H2C H 0.9896 0.1361 -0.0470 0.197 Uiso 1 1 calc R . .
N5S N 0.8196(3) 0.34015(13) 0.27858(15) 0.0602(9) Uani 1 1 d . D .
C5S C 0.7810(3) 0.37231(16) 0.29355(19) 0.0619(11) Uani 1 1 d . . .
C6S C 0.7297(4) 0.41392(19) 0.3137(3) 0.104(2) Uani 1 1 d . D .
H6A H 0.6602 0.4059 0.3140 0.157 Uiso 1 1 calc R . .
H6B H 0.7333 0.4413 0.2900 0.157 Uiso 1 1 calc R . .
H6C H 0.7620 0.4219 0.3501 0.157 Uiso 1 1 calc R . .
N1A N 1.0267(13) -0.0092(7) 0.2565(7) 0.040(7) Uiso 0.227(8) 1 d PG D 1
C2A C 1.0538(11) -0.0301(6) 0.3080(6) 0.066(6) Uiso 0.227(8) 1 d PG D 1
H2A1 H 1.0189 -0.0220 0.3362 0.079 Uiso 0.227(8) 1 calc PR D 1
C3A C 1.1330(12) -0.0632(6) 0.3172(5) 0.094(8) Uiso 0.227(8) 1 d PG D 1
H3A H 1.1511 -0.0772 0.3516 0.113 Uiso 0.227(8) 1 calc PR D 1
N4A N 1.1851(14) -0.0754(7) 0.2749(7) 0.107(10) Uiso 0.227(8) 1 d PG D 1
C5A C 1.1580(17) -0.0545(8) 0.2234(7) 0.078(10) Uiso 0.227(8) 1 d PG D 1
H5A H 1.1928 -0.0627 0.1952 0.094 Uiso 0.227(8) 1 calc PR D 1
C6A C 1.0788(17) -0.0214(8) 0.2142(6) 0.114(13) Uiso 0.227(8) 1 d PG D 1
H6A1 H 1.0606 -0.0075 0.1798 0.137 Uiso 0.227(8) 1 calc PR D 1
C7S C 1.0683(6) -0.0357(3) 0.2468(5) 0.116(4) Uani 0.773(8) 1 d P D 2
N7S N 1.0030(7) -0.0115(2) 0.2472(3) 0.064(2) Uani 0.773(8) 1 d P D 2
C8S C 1.1451(9) -0.0688(5) 0.2367(6) 0.155(5) Uani 0.773(8) 1 d P D 2
H8A1 H 1.1212 -0.0873 0.2042 0.233 Uiso 0.773(8) 1 calc PR D 2
H8A2 H 1.1612 -0.0904 0.2673 0.233 Uiso 0.773(8) 1 calc PR D 2
H8A3 H 1.2045 -0.0510 0.2318 0.233 Uiso 0.773(8) 1 calc PR D 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 O1 1.888(2) . ?
Mn1 O2 1.892(2) . ?
Mn1 O83 1.963(2) . ?
Mn1 O21 1.964(2) . ?
Mn1 O61 2.227(2) . ?
Mn1 O11 2.229(2) . ?
Mn1 Mn2 2.8035(9) . ?
Mn1 Mn3 3.1826(11) . ?
Mn1 Mn6 3.1980(9) . ?
Mn2 O1 1.882(2) . ?
Mn2 O2 1.899(2) . ?
Mn2 O91 1.946(2) . ?
Mn2 O43 1.972(2) . ?
Mn2 O101 2.235(2) . ?
Mn2 O53 2.246(2) . ?
Mn2 Mn4 3.1776(9) . ?
Mn2 Mn5 3.1902(9) . ?
Mn4 O31 2.114(3) . ?
Mn4 O63 2.150(2) . ?
Mn4 O41 2.174(2) . ?
Mn4 O1 2.215(2) . ?
Mn4 N7S 2.216(6) . ?
Mn4 O53 2.271(2) . ?
Mn4 N1A 2.353(14) . ?
Mn6 O103 2.134(2) . ?
Mn6 O33 2.138(2) . ?
Mn6 O81 2.152(2) . ?
Mn6 O1 2.205(2) . ?
Mn6 N3S 2.229(3) . ?
Mn6 O11 2.327(2) . ?
Mn5 O73 2.116(3) . ?
Mn5 O13 2.182(3) . ?
Mn5 O93 2.198(2) . ?
Mn5 O2 2.201(2) . ?
Mn5 N5S 2.220(3) . ?
Mn5 O101 2.281(2) . ?
Mn3 O71 2.094(3) . ?
Mn3 O51 2.105(3) . ?
Mn3 O23 2.139(3) . ?
Mn3 O2 2.196(2) . ?
Mn3 N1S 2.233(4) . ?
Mn3 O61 2.372(2) . ?
O101 C102 1.269(4) . ?
O103 C102 1.245(4) . ?
C102 C104 1.499(5) . ?
C104 C105 1.378(5) . ?
C104 C109 1.379(5) . ?
C105 C106 1.380(6) . ?
C106 C107 1.371(7) . ?
C107 C108 1.366(7) . ?
C108 C109 1.370(6) . ?
C109 N107 1.480(6) . ?
N107 O108 1.161(7) . ?
N107 O109 1.252(7) . ?
O31 C32 1.267(4) . ?
O33 C32 1.242(4) . ?
C32 C34 1.510(5) . ?
C34 C39 1.379(5) . ?
C34 C35 1.383(5) . ?
C35 C36 1.391(6) . ?
C36 C37 1.363(7) . ?
C37 C38 1.368(7) . ?
C38 C39 1.379(6) . ?
C39 N37 1.484(6) . ?
N37 O39 1.198(5) . ?
N37 O38 1.213(6) . ?
O51 C52 1.240(4) . ?
O53 C52 1.271(4) . ?
C52 C54 1.496(5) . ?
C54 C55 1.380(5) . ?
C54 C59 1.384(5) . ?
C55 C56 1.388(5) . ?
C56 C57 1.359(7) . ?
C57 C58 1.369(7) . ?
C58 C59 1.374(6) . ?
C59 N57 1.472(5) . ?
N57 O59 1.209(5) . ?
N57 O58 1.212(5) . ?
O91 C92 1.274(4) . ?
O93 C92 1.225(4) . ?
C92 C94 1.512(5) . ?
C94 C95 1.381(5) . ?
C94 C99 1.390(5) . ?
C95 C96 1.382(6) . ?
C96 C97 1.356(7) . ?
C97 C98 1.355(7) . ?
C98 C99 1.380(6) . ?
C99 N97 1.449(5) . ?
N97 O98 1.190(5) . ?
N97 O99 1.213(5) . ?
O71 C72 1.256(4) . ?
O73 C72 1.246(5) . ?
C72 C74 1.557(5) . ?
C74 C75 1.3900 . ?
C74 C79 1.3900 . ?
C75 C76 1.3900 . ?
C75 N77B 1.216(14) . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C78 C79 1.3900 . ?
C79 N77A 1.263(10) . ?
N77B O78B 1.115(12) . ?
N77B O79B 1.165(12) . ?
O78A N77A 1.268(8) . ?
O79A N77A 1.192(7) . ?
O23 C22 1.232(4) . ?
O21 C22 1.270(4) . ?
C22 C24 1.500(5) . ?
C24 C25 1.372(6) . ?
C24 C29 1.387(6) . ?
C25 C26 1.402(7) . ?
C26 C27 1.364(10) . ?
C27 C28 1.348(9) . ?
C28 C29 1.373(7) . ?
C29 N27 1.463(8) . ?
N27 O28 1.181(8) . ?
N27 O29 1.216(6) . ?
O13 C12 1.242(4) . ?
O11 C12 1.271(4) . ?
C12 C14 1.508(5) . ?
C14 C19 1.379(5) . ?
C14 C15 1.385(6) . ?
C15 C16 1.372(6) . ?
C16 C17 1.363(8) . ?
C17 C18 1.363(8) . ?
C18 C19 1.384(6) . ?
C19 N17 1.469(7) . ?
N17 O18 1.213(8) . ?
N17 O19 1.217(8) . ?
O41 C42 1.230(4) . ?
O43 C42 1.272(4) . ?
C42 C44 1.504(5) . ?
C44 C49 1.377(5) . ?
C44 C45 1.382(5) . ?
C45 C46 1.384(6) . ?
C46 C47 1.361(7) . ?
C47 C48 1.370(7) . ?
C48 C49 1.378(5) . ?
C49 N47 1.458(5) . ?
N47 O49 1.206(5) . ?
N47 O48 1.210(5) . ?
O83 C82 1.268(4) . ?
O81 C82 1.237(4) . ?
C82 C84 1.501(5) . ?
C84 C85 1.379(5) . ?
C84 C89 1.381(5) . ?
C85 C86 1.383(5) . ?
C86 C87 1.368(6) . ?
C87 C88 1.381(6) . ?
C88 C89 1.380(5) . ?
C89 N87 1.477(5) . ?
N87 O89 1.204(5) . ?
N87 O88 1.207(5) . ?
O61 C62 1.265(4) . ?
O63 C62 1.244(4) . ?
C62 C64 1.507(5) . ?
C64 C65 1.371(6) . ?
C64 C69 1.377(6) . ?
C65 C66 1.393(6) . ?
C66 C67 1.341(9) . ?
C67 C68 1.364(9) . ?
C68 C69 1.375(7) . ?
C69 N67 1.499(8) . ?
N67 O69 1.184(7) . ?
N67 O68 1.203(8) . ?
N3S C3S 1.131(5) . ?
C3S C4S 1.473(6) . ?
N1S C1S 1.101(5) . ?
C1S C2S 1.462(7) . ?
N5S C5S 1.119(5) . ?
C5S C6S 1.465(6) . ?
N1A C2A 1.3900 . ?
N1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A N4A 1.3900 . ?
N4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C7S N7S 1.102(9) . ?
C7S C8S 1.428(11) . ?

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 84.28(9) . . ?
O1 Mn1 O83 93.48(9) . . ?
O2 Mn1 O83 169.79(10) . . ?
O1 Mn1 O21 171.33(10) . . ?
O2 Mn1 O21 96.65(10) . . ?
O83 Mn1 O21 87.07(10) . . ?
O1 Mn1 O61 97.72(9) . . ?
O2 Mn1 O61 85.78(9) . . ?
O83 Mn1 O61 84.66(9) . . ?
O21 Mn1 O61 90.95(10) . . ?
O1 Mn1 O11 85.26(9) . . ?
O2 Mn1 O11 97.91(9) . . ?
O83 Mn1 O11 91.82(10) . . ?
O21 Mn1 O11 86.07(10) . . ?
O61 Mn1 O11 175.50(9) . . ?
O1 Mn1 Mn2 41.89(6) . . ?
O2 Mn1 Mn2 42.40(6) . . ?
O83 Mn1 Mn2 134.63(7) . . ?
O21 Mn1 Mn2 138.30(8) . . ?
O61 Mn1 Mn2 92.73(7) . . ?
O11 Mn1 Mn2 91.74(7) . . ?
O1 Mn1 Mn3 106.75(7) . . ?
O2 Mn1 Mn3 42.46(6) . . ?
O83 Mn1 Mn3 129.88(7) . . ?
O21 Mn1 Mn3 79.26(8) . . ?
O61 Mn1 Mn3 48.12(6) . . ?
O11 Mn1 Mn3 134.22(7) . . ?
Mn2 Mn1 Mn3 72.77(3) . . ?
O1 Mn1 Mn6 42.32(6) . . ?
O2 Mn1 Mn6 105.03(6) . . ?
O83 Mn1 Mn6 79.46(7) . . ?
O21 Mn1 Mn6 129.61(8) . . ?
O61 Mn1 Mn6 134.85(6) . . ?
O11 Mn1 Mn6 46.69(6) . . ?
Mn2 Mn1 Mn6 70.70(3) . . ?
Mn3 Mn1 Mn6 143.44(2) . . ?
O1 Mn2 O2 84.24(9) . . ?
O1 Mn2 O91 170.21(10) . . ?
O2 Mn2 O91 97.22(10) . . ?
O1 Mn2 O43 92.85(9) . . ?
O2 Mn2 O43 169.52(10) . . ?
O91 Mn2 O43 87.35(10) . . ?
O1 Mn2 O101 100.73(9) . . ?
O2 Mn2 O101 84.10(9) . . ?
O91 Mn2 O101 89.06(10) . . ?
O43 Mn2 O101 86.56(9) . . ?
O1 Mn2 O53 84.35(9) . . ?
O2 Mn2 O53 96.27(9) . . ?
O91 Mn2 O53 85.86(10) . . ?
O43 Mn2 O53 93.45(9) . . ?
O101 Mn2 O53 174.92(9) . . ?
O1 Mn2 Mn1 42.04(6) . . ?
O2 Mn2 Mn1 42.21(7) . . ?
O91 Mn2 Mn1 138.68(7) . . ?
O43 Mn2 Mn1 133.97(7) . . ?
O101 Mn2 Mn1 92.90(6) . . ?
O53 Mn2 Mn1 90.74(6) . . ?
O1 Mn2 Mn4 43.10(6) . . ?
O2 Mn2 Mn4 105.18(7) . . ?
O91 Mn2 Mn4 127.63(7) . . ?
O43 Mn2 Mn4 79.00(7) . . ?
O101 Mn2 Mn4 139.16(6) . . ?
O53 Mn2 Mn4 45.61(6) . . ?
Mn1 Mn2 Mn4 71.747(18) . . ?
O1 Mn2 Mn5 107.09(7) . . ?
O2 Mn2 Mn5 42.44(6) . . ?
O91 Mn2 Mn5 79.98(7) . . ?
O43 Mn2 Mn5 130.16(7) . . ?
O101 Mn2 Mn5 45.64(6) . . ?
O53 Mn2 Mn5 132.76(6) . . ?
Mn1 Mn2 Mn5 72.446(19) . . ?
Mn4 Mn2 Mn5 144.09(2) . . ?
O31 Mn4 O63 102.79(10) . . ?
O31 Mn4 O41 85.30(10) . . ?
O63 Mn4 O41 166.50(10) . . ?
O31 Mn4 O1 92.32(9) . . ?
O63 Mn4 O1 98.57(9) . . ?
O41 Mn4 O1 91.80(8) . . ?
O31 Mn4 N7S 95.5(2) . . ?
O63 Mn4 N7S 81.7(2) . . ?
O41 Mn4 N7S 86.8(2) . . ?
O1 Mn4 N7S 171.9(2) . . ?
O31 Mn4 O53 162.79(9) . . ?
O63 Mn4 O53 92.09(9) . . ?
O41 Mn4 O53 81.85(9) . . ?
O1 Mn4 O53 76.75(8) . . ?
N7S Mn4 O53 95.1(2) . . ?
O31 Mn4 N1A 99.7(5) . . ?
O63 Mn4 N1A 88.1(4) . . ?
O41 Mn4 N1A 79.8(4) . . ?
O1 Mn4 N1A 164.6(5) . . ?
O53 Mn4 N1A 89.3(5) . . ?
O31 Mn4 Mn2 120.02(7) . . ?
O63 Mn4 Mn2 110.24(7) . . ?
O41 Mn4 Mn2 73.77(7) . . ?
O1 Mn4 Mn2 35.50(6) . . ?
N7S Mn4 Mn2 136.8(2) . . ?
O53 Mn4 Mn2 44.98(6) . . ?
N1A Mn4 Mn2 129.1(5) . . ?
O103 Mn6 O33 102.89(10) . . ?
O103 Mn6 O81 166.53(10) . . ?
O33 Mn6 O81 88.07(9) . . ?
O103 Mn6 O1 98.49(9) . . ?
O33 Mn6 O1 92.29(9) . . ?
O81 Mn6 O1 88.75(9) . . ?
O103 Mn6 N3S 82.64(11) . . ?
O33 Mn6 N3S 91.26(12) . . ?
O81 Mn6 N3S 89.38(11) . . ?
O1 Mn6 N3S 175.93(11) . . ?
O103 Mn6 O11 87.54(9) . . ?
O33 Mn6 O11 165.64(9) . . ?
O81 Mn6 O11 83.15(9) . . ?
O1 Mn6 O11 76.23(8) . . ?
N3S Mn6 O11 99.96(11) . . ?
O103 Mn6 Mn1 106.30(7) . . ?
O33 Mn6 Mn1 122.20(7) . . ?
O81 Mn6 Mn1 73.40(7) . . ?
O1 Mn6 Mn1 35.19(5) . . ?
N3S Mn6 Mn1 140.74(10) . . ?
O11 Mn6 Mn1 44.17(6) . . ?
O73 Mn5 O13 105.77(11) . . ?
O73 Mn5 O93 83.44(10) . . ?
O13 Mn5 O93 168.73(10) . . ?
O73 Mn5 O2 95.96(9) . . ?
O13 Mn5 O2 94.47(9) . . ?
O93 Mn5 O2 90.94(9) . . ?
O73 Mn5 N5S 91.83(12) . . ?
O13 Mn5 N5S 82.81(12) . . ?
O93 Mn5 N5S 90.53(11) . . ?
O2 Mn5 N5S 172.19(11) . . ?
O73 Mn5 O101 162.69(10) . . ?
O13 Mn5 O101 90.54(10) . . ?
O93 Mn5 O101 81.08(9) . . ?
O2 Mn5 O101 76.67(8) . . ?
N5S Mn5 O101 95.99(11) . . ?
O73 Mn5 Mn2 122.86(8) . . ?
O13 Mn5 Mn2 105.93(7) . . ?
O93 Mn5 Mn2 73.24(6) . . ?
O2 Mn5 Mn2 35.61(5) . . ?
N5S Mn5 Mn2 138.31(10) . . ?
O101 Mn5 Mn2 44.48(6) . . ?
O71 Mn3 O51 97.72(11) . . ?
O71 Mn3 O23 90.78(11) . . ?
O51 Mn3 O23 168.28(11) . . ?
O71 Mn3 O2 97.19(10) . . ?
O51 Mn3 O2 96.85(9) . . ?
O23 Mn3 O2 90.05(9) . . ?
O71 Mn3 N1S 93.11(13) . . ?
O51 Mn3 N1S 87.85(12) . . ?
O23 Mn3 N1S 83.61(13) . . ?
O2 Mn3 N1S 167.98(13) . . ?
O71 Mn3 O61 171.92(10) . . ?
O51 Mn3 O61 87.46(9) . . ?
O23 Mn3 O61 85.03(10) . . ?
O2 Mn3 O61 75.94(8) . . ?
N1S Mn3 O61 93.28(12) . . ?
O71 Mn3 Mn1 127.74(8) . . ?
O51 Mn3 Mn1 106.62(7) . . ?
O23 Mn3 Mn1 73.87(8) . . ?
O2 Mn3 Mn1 35.56(6) . . ?
N1S Mn3 Mn1 132.44(12) . . ?
O61 Mn3 Mn1 44.36(6) . . ?
C102 O101 Mn2 120.9(2) . . ?
C102 O101 Mn5 145.2(2) . . ?
Mn2 O101 Mn5 89.88(8) . . ?
C102 O103 Mn6 131.1(2) . . ?
O103 C102 O101 124.5(3) . . ?
O103 C102 C104 118.7(3) . . ?
O101 C102 C104 116.8(3) . . ?
C105 C104 C109 116.6(3) . . ?
C105 C104 C102 120.3(3) . . ?
C109 C104 C102 123.0(3) . . ?
C104 C105 C106 121.3(4) . . ?
C107 C106 C105 120.2(5) . . ?
C108 C107 C106 119.9(4) . . ?
C107 C108 C109 118.9(4) . . ?
C108 C109 C104 123.1(4) . . ?
C108 C109 N107 115.4(4) . . ?
C104 C109 N107 121.5(3) . . ?
O108 N107 O109 125.9(6) . . ?
O108 N107 C109 119.3(6) . . ?
O109 N107 C109 114.8(6) . . ?
C32 O31 Mn4 126.9(2) . . ?
C32 O33 Mn6 129.2(2) . . ?
O33 C32 O31 125.7(3) . . ?
O33 C32 C34 118.1(3) . . ?
O31 C32 C34 116.1(3) . . ?
C39 C34 C35 116.5(4) . . ?
C39 C34 C32 123.8(4) . . ?
C35 C34 C32 119.7(4) . . ?
C34 C35 C36 121.5(4) . . ?
C37 C36 C35 119.8(5) . . ?
C36 C37 C38 120.3(4) . . ?
C37 C38 C39 119.1(5) . . ?
C34 C39 C38 122.8(4) . . ?
C34 C39 N37 121.9(4) . . ?
C38 C39 N37 115.4(4) . . ?
O39 N37 O38 125.7(5) . . ?
O39 N37 C39 116.4(5) . . ?
O38 N37 C39 117.9(4) . . ?
C52 O51 Mn3 128.1(2) . . ?
C52 O53 Mn2 124.2(2) . . ?
C52 O53 Mn4 141.5(2) . . ?
Mn2 O53 Mn4 89.40(8) . . ?
O51 C52 O53 125.8(3) . . ?
O51 C52 C54 117.3(3) . . ?
O53 C52 C54 116.7(3) . . ?
C55 C54 C59 117.7(3) . . ?
C55 C54 C52 118.6(3) . . ?
C59 C54 C52 123.2(3) . . ?
C54 C55 C56 120.6(4) . . ?
C57 C56 C55 120.1(4) . . ?
C56 C57 C58 120.7(4) . . ?
C57 C58 C59 119.0(4) . . ?
C58 C59 C54 122.0(4) . . ?
C58 C59 N57 117.4(4) . . ?
C54 C59 N57 120.5(3) . . ?
O59 N57 O58 122.9(4) . . ?
O59 N57 C59 118.7(4) . . ?
O58 N57 C59 118.4(4) . . ?
C92 O91 Mn2 130.9(2) . . ?
C92 O93 Mn5 128.7(2) . . ?
O93 C92 O91 126.4(3) . . ?
O93 C92 C94 120.6(3) . . ?
O91 C92 C94 112.9(3) . . ?
C95 C94 C99 116.5(4) . . ?
C95 C94 C92 118.1(3) . . ?
C99 C94 C92 125.3(3) . . ?
C94 C95 C96 121.5(4) . . ?
C97 C96 C95 120.0(5) . . ?
C98 C97 C96 120.6(4) . . ?
C97 C98 C99 119.5(5) . . ?
C98 C99 C94 121.9(4) . . ?
C98 C99 N97 115.7(4) . . ?
C94 C99 N97 122.2(3) . . ?
O98 N97 O99 122.4(5) . . ?
O98 N97 C99 119.9(4) . . ?
O99 N97 C99 117.3(4) . . ?
C72 O71 Mn3 127.4(3) . . ?
C72 O73 Mn5 128.8(2) . . ?
O73 C72 O71 126.7(4) . . ?
O73 C72 C74 119.7(3) . . ?
O71 C72 C74 113.5(4) . . ?
C75 C74 C79 120.0 . . ?
C75 C74 C72 118.2(3) . . ?
C79 C74 C72 121.7(3) . . ?
C76 C75 C74 120.0 . . ?
C75 C76 C77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C79 C78 C77 120.0 . . ?
C78 C79 C74 120.0 . . ?
C75 N77B O78B 100.5(15) . . ?
C75 N77B O79B 110.0(17) . . ?
O78B N77B O79B 146.8(13) . . ?
C79 N77A O78A 118.4(9) . . ?
C79 N77A O79A 119.0(9) . . ?
O79A N77A O78A 122.3(7) . . ?
C22 O23 Mn3 130.3(2) . . ?
C22 O21 Mn1 130.6(2) . . ?
O23 C22 O21 125.8(3) . . ?
O23 C22 C24 118.5(3) . . ?
O21 C22 C24 115.7(4) . . ?
C25 C24 C29 117.2(4) . . ?
C25 C24 C22 119.7(4) . . ?
C29 C24 C22 123.0(4) . . ?
C24 C25 C26 120.1(5) . . ?
C27 C26 C25 120.5(6) . . ?
C28 C27 C26 120.1(5) . . ?
C27 C28 C29 119.6(6) . . ?
C28 C29 C24 122.5(6) . . ?
C28 C29 N27 116.2(5) . . ?
C24 C29 N27 121.1(4) . . ?
O28 N27 O29 124.7(8) . . ?
O28 N27 C29 117.7(6) . . ?
O29 N27 C29 117.6(6) . . ?
C12 O13 Mn5 129.6(2) . . ?
C12 O11 Mn1 117.4(2) . . ?
C12 O11 Mn6 150.8(2) . . ?
Mn1 O11 Mn6 89.14(8) . . ?
O13 C12 O11 125.0(3) . . ?
O13 C12 C14 118.8(3) . . ?
O11 C12 C14 116.0(3) . . ?
C19 C14 C15 116.1(4) . . ?
C19 C14 C12 123.8(4) . . ?
C15 C14 C12 119.7(3) . . ?
C16 C15 C14 121.9(4) . . ?
C17 C16 C15 120.4(5) . . ?
C16 C17 C18 119.7(5) . . ?
C17 C18 C19 119.4(5) . . ?
C14 C19 C18 122.5(5) . . ?
C14 C19 N17 120.7(4) . . ?
C18 C19 N17 116.7(4) . . ?
O18 N17 O19 126.0(7) . . ?
O18 N17 C19 117.4(6) . . ?
O19 N17 C19 116.6(7) . . ?
C42 O41 Mn4 126.9(2) . . ?
C42 O43 Mn2 129.9(2) . . ?
O41 C42 O43 126.6(3) . . ?
O41 C42 C44 118.0(3) . . ?
O43 C42 C44 115.3(3) . . ?
C49 C44 C45 117.0(3) . . ?
C49 C44 C42 123.9(3) . . ?
C45 C44 C42 119.0(3) . . ?
C44 C45 C46 120.5(4) . . ?
C47 C46 C45 120.9(4) . . ?
C46 C47 C48 120.0(4) . . ?
C47 C48 C49 118.6(4) . . ?
C44 C49 C48 123.0(4) . . ?
C44 C49 N47 119.0(3) . . ?
C48 C49 N47 117.9(4) . . ?
O49 N47 O48 123.2(4) . . ?
O49 N47 C49 118.3(4) . . ?
O48 N47 C49 118.5(4) . . ?
C82 O83 Mn1 130.0(2) . . ?
C82 O81 Mn6 129.4(2) . . ?
O81 C82 O83 126.4(3) . . ?
O81 C82 C84 117.5(3) . . ?
O83 C82 C84 116.1(3) . . ?
C85 C84 C89 117.3(3) . . ?
C85 C84 C82 118.7(3) . . ?
C89 C84 C82 123.9(3) . . ?
C84 C85 C86 121.2(4) . . ?
C87 C86 C85 120.2(4) . . ?
C86 C87 C88 120.2(4) . . ?
C89 C88 C87 118.6(4) . . ?
C88 C89 C84 122.6(4) . . ?
C88 C89 N87 117.3(3) . . ?
C84 C89 N87 120.0(3) . . ?
O89 N87 O88 125.0(4) . . ?
O89 N87 C89 117.8(4) . . ?
O88 N87 C89 117.2(4) . . ?
C62 O61 Mn1 120.7(2) . . ?
C62 O61 Mn3 150.2(2) . . ?
Mn1 O61 Mn3 87.52(8) . . ?
C62 O63 Mn4 125.9(2) . . ?
O63 C62 O61 125.3(3) . . ?
O63 C62 C64 118.3(3) . . ?
O61 C62 C64 116.3(3) . . ?
C65 C64 C69 116.6(4) . . ?
C65 C64 C62 118.4(4) . . ?
C69 C64 C62 124.9(4) . . ?
C64 C65 C66 120.7(5) . . ?
C67 C66 C65 120.7(6) . . ?
C66 C67 C68 120.3(5) . . ?
C67 C68 C69 118.6(6) . . ?
C68 C69 C64 123.1(5) . . ?
C68 C69 N67 115.3(5) . . ?
C64 C69 N67 121.6(4) . . ?
O69 N67 O68 125.4(8) . . ?
O69 N67 C69 116.0(8) . . ?
O68 N67 C69 118.6(6) . . ?
Mn2 O1 Mn1 96.07(9) . . ?
Mn2 O1 Mn6 116.87(10) . . ?
Mn1 O1 Mn6 102.49(9) . . ?
Mn2 O1 Mn4 101.40(9) . . ?
Mn1 O1 Mn4 117.86(10) . . ?
Mn6 O1 Mn4 120.19(9) . . ?
Mn1 O2 Mn2 95.40(9) . . ?
Mn1 O2 Mn3 101.98(9) . . ?
Mn2 O2 Mn3 120.82(10) . . ?
Mn1 O2 Mn5 120.45(10) . . ?
Mn2 O2 Mn5 101.95(9) . . ?
Mn3 O2 Mn5 115.64(9) . . ?
C3S N3S Mn6 159.7(4) . . ?
N3S C3S C4S 179.6(6) . . ?
C1S N1S Mn3 162.7(4) . . ?
N1S C1S C2S 179.3(6) . . ?
C5S N5S Mn5 165.7(4) . . ?
N5S C5S C6S 179.1(6) . . ?
C2A N1A C6A 120.0 . . ?
C2A N1A Mn4 114.6(8) . . ?
C6A N1A Mn4 125.1(8) . . ?
C3A C2A N1A 120.0 . . ?
C2A C3A N4A 120.0 . . ?
C3A N4A C5A 120.0 . . ?
N4A C5A C6A 120.0 . . ?
C5A C6A N1A 120.0 . . ?
N7S C7S C8S 170.1(14) . . ?
C7S N7S Mn4 165.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.059
