# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_CH3OH
_database_code_depnum_ccdc_archive 'CCDC 1475313'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H58 Mn3 N10 O18'
_chemical_formula_weight         1323.94

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.248(2)
_cell_length_b                   12.241(2)
_cell_length_c                   12.431(3)
_cell_angle_alpha                102.219(6)
_cell_angle_beta                 92.044(7)
_cell_angle_gamma                109.964(6)
_cell_volume                     1561.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.39

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             683
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.674
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8770
_exptl_absorpt_correction_T_max  0.8883
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21636
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.688
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5464
_reflns_number_gt                4742
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²+2.6528P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5464
_refine_ls_number_parameters     398
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2597(3) 0.4597(3) 0.6951(3) 0.0353(8) Uani 1 1 d . . . . .
H1 H 0.1781 0.4626 0.6939 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4281(4) 0.4184(4) 0.5997(3) 0.0464(9) Uani 1 1 d . . . . .
H2 H 0.4584 0.3924 0.5342 0.056 Uiso 1 1 calc R U . . .
C3 C 0.1136(3) 0.5880(3) 1.1745(3) 0.0377(8) Uani 1 1 d . . . . .
C4 C -0.4950(4) 0.0920(4) 0.1327(3) 0.0456(9) Uani 1 1 d . . . . .
C5 C 0.1675(4) 0.5571(3) 1.0800(3) 0.0385(8) Uani 1 1 d . . . . .
H5 H 0.2035 0.4983 1.0739 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3383(4) 0.4952(4) 0.7943(3) 0.0419(9) Uani 1 1 d . . . . .
C7 C 0.3048(3) 0.4198(3) 0.5977(3) 0.0361(8) Uani 1 1 d . . . . .
C8 C -0.4225(4) 0.2489(4) 0.3380(3) 0.0486(10) Uani 1 1 d . . . . .
H8 H -0.3982 0.3025 0.4070 0.058 Uiso 1 1 calc R U . . .
C9 C -0.3670(3) 0.1449(3) 0.1734(3) 0.0390(8) Uani 1 1 d . . . . .
H9 H -0.3061 0.1276 0.1313 0.047 Uiso 1 1 calc R U . . .
C10 C 0.0623(4) 0.6774(4) 1.1831(3) 0.0489(10) Uani 1 1 d . . . . .
H10 H 0.0274 0.7002 1.2470 0.059 Uiso 1 1 calc R U . . .
C11 C -0.1916(3) 0.2804(3) 0.3208(3) 0.0357(8) Uani 1 1 d . . . . .
C12 C -0.5863(4) 0.1170(4) 0.1955(4) 0.0586(12) Uani 1 1 d . . . . .
H12 H -0.6722 0.0803 0.1685 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1046(3) 0.5199(3) 1.2639(3) 0.0354(8) Uani 1 1 d . . . . .
C14 C 0.4593(4) 0.4905(5) 0.7969(3) 0.0556(11) Uani 1 1 d . . . . .
H14 H 0.5093 0.5107 0.8643 0.067 Uiso 1 1 calc R U . . .
C15 C 0.2193(3) 0.3723(3) 0.4907(3) 0.0339(7) Uani 1 1 d . . . . .
C16 C -0.5497(4) 0.1954(5) 0.2971(4) 0.0623(13) Uani 1 1 d . . . . .
H16 H -0.6108 0.2129 0.3388 0.075 Uiso 1 1 calc R U . . .
C17 C -0.3300(3) 0.2232(3) 0.2767(3) 0.0364(8) Uani 1 1 d . . . . .
C18 C 0.1680(4) 0.6136(4) 0.9944(3) 0.0414(8) Uani 1 1 d . . . . .
C19 C 0.0630(5) 0.7329(4) 1.0966(4) 0.0596(12) Uani 1 1 d . . . . .
H19 H 0.0291 0.7932 1.1029 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5057(4) 0.4559(5) 0.6995(4) 0.0599(12) Uani 1 1 d . . . . .
H20 H 0.5891 0.4577 0.7008 0.072 Uiso 1 1 calc R U . . .
C21 C 0.2039(5) 0.2332(4) 0.0901(4) 0.0611(12) Uani 1 1 d . . . . .
H21 H 0.2511 0.3141 0.1177 0.073 Uiso 1 1 calc R U . . .
C22 C 0.1630(6) 0.0557(5) -0.0535(4) 0.0781(16) Uani 1 1 d . . . . .
H22A H 0.1252 0.0163 0.0025 0.117 Uiso 1 1 calc R U . . .
H22B H 0.2217 0.0205 -0.0858 0.117 Uiso 1 1 calc R U . . .
H22C H 0.0976 0.0468 -0.1099 0.117 Uiso 1 1 calc R U . . .
C23 C 0.3331(9) 0.2448(7) -0.0605(6) 0.137(4) Uani 1 1 d . . . . .
H23A H 0.3718 0.3261 -0.0184 0.206 Uiso 1 1 calc R U . . .
H23B H 0.3001 0.2437 -0.1332 0.206 Uiso 1 1 calc R U . . .
H23C H 0.3957 0.2073 -0.0667 0.206 Uiso 1 1 calc R U . . .
C24 C -0.0801(10) 0.0680(8) 0.3846(9) 0.134(3) Uani 1 1 d . . . . .
H24 H -0.1161 0.1236 0.4156 0.160 Uiso 1 1 calc R U . . .
C25 C -0.2500(12) -0.0935(14) 0.4406(15) 0.249(9) Uani 1 1 d . . . . .
H25A H -0.2583 -0.0286 0.4948 0.373 Uiso 1 1 calc R U . . .
H25B H -0.2470 -0.1553 0.4758 0.373 Uiso 1 1 calc R U . . .
H25C H -0.3216 -0.1251 0.3843 0.373 Uiso 1 1 calc R U . . .
C26 C -0.0736(11) -0.1351(8) 0.3499(9) 0.156(4) Uani 1 1 d . . . . .
H26A H -0.0631 -0.1764 0.4050 0.233 Uiso 1 1 calc R U . . .
H26B H 0.0084 -0.0905 0.3320 0.233 Uiso 1 1 calc R U . . .
H26C H -0.1232 -0.1921 0.2845 0.233 Uiso 1 1 calc R U . . .
C27 C 0.1135(4) 0.6994(4) 1.0015(3) 0.0535(11) Uani 1 1 d . . . . .
H27 H 0.1109 0.7345 0.9425 0.064 Uiso 1 1 calc R U . . .
C28 C 0.616(2) 0.149(3) 0.644(2) 0.407(18) Uani 1 1 d D U . . .
H28A H 0.6365 0.1129 0.7004 0.610 Uiso 1 1 d R U . . .
H28B H 0.5399 0.0940 0.5980 0.610 Uiso 1 1 d R U . . .
H28C H 0.6020 0.2208 0.6790 0.610 Uiso 1 1 d R U . . .
Mn1 Mn 0.0000 0.5000 0.5000 0.02668(19) Uani 1 2 d S . P . .
Mn2 Mn 0.07727(5) 0.27431(5) 0.29948(4) 0.03433(18) Uani 1 1 d . . . . .
N1 N 0.2985(3) 0.5351(3) 0.8991(2) 0.0460(8) Uani 1 1 d . . . . .
N2 N -0.5415(3) 0.0114(3) 0.0264(3) 0.0534(9) Uani 1 1 d . . . . .
N3 N 0.2149(3) 0.5801(3) 0.8916(2) 0.0447(8) Uani 1 1 d . . . . .
N4 N 0.2294(4) 0.1799(4) -0.0047(3) 0.0643(10) Uani 1 1 d . . . . .
N5 N -0.1396(8) -0.0525(7) 0.3932(7) 0.137(3) Uani 1 1 d . U . . .
O1 O 0.2572(3) 0.3232(3) 0.4069(2) 0.0478(7) Uani 1 1 d . . . . .
O2 O 0.1091(2) 0.3777(2) 0.48601(18) 0.0359(5) Uani 1 1 d . . . . .
O3 O 0.0115(4) 0.1008(3) 0.3407(3) 0.0756(10) Uani 1 1 d . . . . .
O4 O 0.1225(3) 0.1843(3) 0.1449(2) 0.0568(8) Uani 1 1 d . . . . .
O5 O 0.1428(3) 0.4342(2) 1.2452(2) 0.0428(6) Uani 1 1 d . . . . .
O6 O 0.0589(3) 0.5546(2) 1.3492(2) 0.0450(6) Uani 1 1 d . . . . .
O7 O -0.1151(2) 0.2469(3) 0.2638(2) 0.0459(6) Uani 1 1 d . . . . .
O8 O -0.1631(2) 0.3545(2) 0.4117(2) 0.0463(6) Uani 1 1 d . . . . .
O9 O 0.7290(17) 0.1780(9) 0.5705(9) 0.314(9) 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
C1 C7 1.387(5) . ?
C1 C6 1.387(5) . ?
C1 H1 0.9300 . ?
C2 C20 1.386(6) . ?
C2 C7 1.392(5) . ?
C2 H2 0.9300 . ?
C3 C5 1.382(5) . ?
C3 C10 1.389(6) . ?
C3 C13 1.511(5) . ?
C4 C9 1.386(5) . ?
C4 C12 1.388(6) . ?
C4 N2 1.428(5) . ?
C5 C18 1.386(5) . ?
C5 H5 0.9300 . ?
C6 C14 1.380(6) . ?
C6 N1 1.435(5) . ?
C7 C15 1.494(5) . ?
C8 C16 1.380(6) . ?
C8 C17 1.392(5) . ?
C8 H8 0.9300 . ?
C9 C17 1.382(5) . ?
C9 H9 0.9300 . ?
C10 C19 1.388(6) . ?
C10 H10 0.9300 . ?
C11 O8 1.242(4) . ?
C11 O7 1.254(4) . ?
C11 C17 1.500(5) . ?
C12 C16 1.366(6) . ?
C12 H12 0.9300 . ?
C13 O5 1.245(4) . ?
C13 O6 1.252(4) . ?
C14 C20 1.377(6) . ?
C14 H14 0.9300 . ?
C15 O1 1.253(4) . ?
C15 O2 1.264(4) . ?
C15 Mn2 2.619(3) . ?
C16 H16 0.9300 . ?
C18 C27 1.375(6) . ?
C18 N3 1.432(5) . ?
C19 C27 1.375(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O4 1.226(5) . ?
C21 N4 1.313(6) . ?
C21 H21 0.9300 . ?
C22 N4 1.428(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N4 1.460(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O3 1.170(10) . ?
C24 N5 1.425(10) . ?
C24 H24 0.9300 . ?
C25 N5 1.375(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N5 1.474(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C28 O9 1.582(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Mn1 O8 2.131(2) 2_566 ?
Mn1 O8 2.131(2) . ?
Mn1 O6 2.172(2) 2_567 ?
Mn1 O6 2.172(2) 1_554 ?
Mn1 O2 2.222(2) . ?
Mn1 O2 2.222(2) 2_566 ?
Mn2 O7 2.089(3) . ?
Mn2 O5 2.107(3) 1_554 ?
Mn2 O4 2.173(3) . ?
Mn2 O3 2.176(4) . ?
Mn2 O1 2.209(3) . ?
Mn2 O2 2.344(2) . ?
N1 N3 1.251(5) . ?
N2 N2 1.234(6) 2_455 ?
O5 Mn2 2.107(3) 1_556 ?
O6 Mn1 2.172(2) 1_556 ?

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
C7 C1 C6 118.8(3) . . ?
C7 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
C20 C2 C7 119.9(4) . . ?
C20 C2 H2 120.0 . . ?
C7 C2 H2 120.0 . . ?
C5 C3 C10 119.2(3) . . ?
C5 C3 C13 119.8(3) . . ?
C10 C3 C13 120.9(3) . . ?
C9 C4 C12 120.2(3) . . ?
C9 C4 N2 123.6(3) . . ?
C12 C4 N2 116.2(3) . . ?
C3 C5 C18 120.1(4) . . ?
C3 C5 H5 120.0 . . ?
C18 C5 H5 120.0 . . ?
C14 C6 C1 121.0(3) . . ?
C14 C6 N1 116.4(3) . . ?
C1 C6 N1 122.6(3) . . ?
C1 C7 C2 120.3(3) . . ?
C1 C7 C15 120.2(3) . . ?
C2 C7 C15 119.5(3) . . ?
C16 C8 C17 120.5(4) . . ?
C16 C8 H8 119.7 . . ?
C17 C8 H8 119.7 . . ?
C17 C9 C4 119.9(3) . . ?
C17 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C19 C10 C3 120.1(4) . . ?
C19 C10 H10 120.0 . . ?
C3 C10 H10 120.0 . . ?
O8 C11 O7 125.8(3) . . ?
O8 C11 C17 117.2(3) . . ?
O7 C11 C17 116.9(3) . . ?
C16 C12 C4 119.9(4) . . ?
C16 C12 H12 120.0 . . ?
C4 C12 H12 120.0 . . ?
O5 C13 O6 126.3(3) . . ?
O5 C13 C3 116.8(3) . . ?
O6 C13 C3 116.9(3) . . ?
C20 C14 C6 120.0(4) . . ?
C20 C14 H14 120.0 . . ?
C6 C14 H14 120.0 . . ?
O1 C15 O2 120.7(3) . . ?
O1 C15 C7 118.7(3) . . ?
O2 C15 C7 120.5(3) . . ?
O1 C15 Mn2 57.29(18) . . ?
O2 C15 Mn2 63.45(17) . . ?
C7 C15 Mn2 175.1(3) . . ?
C12 C16 C8 120.2(4) . . ?
C12 C16 H16 119.9 . . ?
C8 C16 H16 119.9 . . ?
C9 C17 C8 119.2(3) . . ?
C9 C17 C11 119.9(3) . . ?
C8 C17 C11 120.9(3) . . ?
C27 C18 C5 120.6(3) . . ?
C27 C18 N3 116.6(3) . . ?
C5 C18 N3 122.6(4) . . ?
C27 C19 C10 120.4(4) . . ?
C27 C19 H19 119.8 . . ?
C10 C19 H19 119.8 . . ?
C14 C20 C2 119.9(4) . . ?
C14 C20 H20 120.0 . . ?
C2 C20 H20 120.0 . . ?
O4 C21 N4 124.9(5) . . ?
O4 C21 H21 117.5 . . ?
N4 C21 H21 117.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 N5 123.8(9) . . ?
O3 C24 H24 118.1 . . ?
N5 C24 H24 118.1 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C18 119.5(4) . . ?
C19 C27 H27 120.2 . . ?
C18 C27 H27 120.2 . . ?
O9 C28 H28A 109.2 . . ?
O9 C28 H28B 108.8 . . ?
H28A C28 H28B 109.5 . . ?
O9 C28 H28C 110.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8 Mn1 O8 180.00(12) 2_566 . ?
O8 Mn1 O6 92.16(11) 2_566 2_567 ?
O8 Mn1 O6 87.84(11) . 2_567 ?
O8 Mn1 O6 87.84(11) 2_566 1_554 ?
O8 Mn1 O6 92.16(10) . 1_554 ?
O6 Mn1 O6 180.0 2_567 1_554 ?
O8 Mn1 O2 90.45(10) 2_566 . ?
O8 Mn1 O2 89.55(10) . . ?
O6 Mn1 O2 86.59(9) 2_567 . ?
O6 Mn1 O2 93.41(9) 1_554 . ?
O8 Mn1 O2 89.55(10) 2_566 2_566 ?
O8 Mn1 O2 90.45(10) . 2_566 ?
O6 Mn1 O2 93.41(9) 2_567 2_566 ?
O6 Mn1 O2 86.59(9) 1_554 2_566 ?
O2 Mn1 O2 180.0 . 2_566 ?
O7 Mn2 O5 94.26(11) . 1_554 ?
O7 Mn2 O4 102.91(11) . . ?
O5 Mn2 O4 88.06(11) 1_554 . ?
O7 Mn2 O3 86.25(14) . . ?
O5 Mn2 O3 174.83(13) 1_554 . ?
O4 Mn2 O3 86.81(14) . . ?
O7 Mn2 O1 155.92(10) . . ?
O5 Mn2 O1 92.40(11) 1_554 . ?
O4 Mn2 O1 100.42(11) . . ?
O3 Mn2 O1 89.18(14) . . ?
O7 Mn2 O2 99.23(9) . . ?
O5 Mn2 O2 92.47(10) 1_554 . ?
O4 Mn2 O2 157.76(10) . . ?
O3 Mn2 O2 92.53(13) . . ?
O1 Mn2 O2 57.34(9) . . ?
O7 Mn2 C15 127.84(10) . . ?
O5 Mn2 C15 92.97(11) 1_554 . ?
O4 Mn2 C15 128.93(11) . . ?
O3 Mn2 C15 90.77(13) . . ?
O1 Mn2 C15 28.51(10) . . ?
O2 Mn2 C15 28.83(9) . . ?
N3 N1 C6 113.3(3) . . ?
N2 N2 C4 114.7(4) 2_455 . ?
N1 N3 C18 114.2(3) . . ?
C21 N4 C22 121.7(4) . . ?
C21 N4 C23 120.6(5) . . ?
C22 N4 C23 117.6(5) . . ?
C25 N5 C24 124.4(10) . . ?
C25 N5 C26 119.7(9) . . ?
C24 N5 C26 115.9(8) . . ?
C15 O1 Mn2 94.2(2) . . ?
C15 O2 Mn1 144.8(2) . . ?
C15 O2 Mn2 87.73(19) . . ?
Mn1 O2 Mn2 107.00(9) . . ?
C24 O3 Mn2 122.5(5) . . ?
C21 O4 Mn2 124.7(3) . . ?
C13 O5 Mn2 128.7(2) . 1_556 ?
C13 O6 Mn1 139.4(3) . 1_556 ?
C11 O7 Mn2 131.7(2) . . ?
C11 O8 Mn1 137.7(2) . . ?

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
C10 C3 C5 C18 -1.2(6) . . . . ?
C13 C3 C5 C18 175.5(3) . . . . ?
C7 C1 C6 C14 -0.3(6) . . . . ?
C7 C1 C6 N1 -178.6(3) . . . . ?
C6 C1 C7 C2 -1.6(6) . . . . ?
C6 C1 C7 C15 175.4(3) . . . . ?
C20 C2 C7 C1 0.7(6) . . . . ?
C20 C2 C7 C15 -176.3(4) . . . . ?
C12 C4 C9 C17 -0.4(7) . . . . ?
N2 C4 C9 C17 179.1(4) . . . . ?
C5 C3 C10 C19 1.4(6) . . . . ?
C13 C3 C10 C19 -175.2(4) . . . . ?
C9 C4 C12 C16 1.1(8) . . . . ?
N2 C4 C12 C16 -178.4(5) . . . . ?
C5 C3 C13 O5 -2.8(5) . . . . ?
C10 C3 C13 O5 173.8(4) . . . . ?
C5 C3 C13 O6 177.6(3) . . . . ?
C10 C3 C13 O6 -5.8(5) . . . . ?
C1 C6 C14 C20 3.3(7) . . . . ?
N1 C6 C14 C20 -178.4(4) . . . . ?
C1 C7 C15 O1 -171.2(3) . . . . ?
C2 C7 C15 O1 5.9(5) . . . . ?
C1 C7 C15 O2 6.3(5) . . . . ?
C2 C7 C15 O2 -176.7(3) . . . . ?
C4 C12 C16 C8 -0.8(8) . . . . ?
C17 C8 C16 C12 -0.3(8) . . . . ?
C4 C9 C17 C8 -0.7(6) . . . . ?
C4 C9 C17 C11 -180.0(4) . . . . ?
C16 C8 C17 C9 1.1(6) . . . . ?
C16 C8 C17 C11 -179.7(4) . . . . ?
O8 C11 C17 C9 176.6(3) . . . . ?
O7 C11 C17 C9 -5.1(5) . . . . ?
O8 C11 C17 C8 -2.7(5) . . . . ?
O7 C11 C17 C8 175.6(4) . . . . ?
C3 C5 C18 C27 -0.9(6) . . . . ?
C3 C5 C18 N3 -175.8(3) . . . . ?
C3 C10 C19 C27 0.4(7) . . . . ?
C6 C14 C20 C2 -4.2(8) . . . . ?
C7 C2 C20 C14 2.2(7) . . . . ?
C10 C19 C27 C18 -2.5(7) . . . . ?
C5 C18 C27 C19 2.8(7) . . . . ?
N3 C18 C27 C19 177.9(4) . . . . ?
C14 C6 N1 N3 154.6(4) . . . . ?
C1 C6 N1 N3 -27.1(5) . . . . ?
C9 C4 N2 N2 2.3(8) . . . 2_455 ?
C12 C4 N2 N2 -178.2(5) . . . 2_455 ?
C6 N1 N3 C18 176.2(3) . . . . ?
C27 C18 N3 N1 157.3(4) . . . . ?
C5 C18 N3 N1 -27.6(5) . . . . ?
O4 C21 N4 C22 -0.6(8) . . . . ?
O4 C21 N4 C23 -176.7(7) . . . . ?
O3 C24 N5 C25 -177.3(13) . . . . ?
O3 C24 N5 C26 4.2(14) . . . . ?
O2 C15 O1 Mn2 -0.7(4) . . . . ?
C7 C15 O1 Mn2 176.7(3) . . . . ?
O1 C15 O2 Mn1 -116.1(4) . . . . ?
C7 C15 O2 Mn1 66.5(5) . . . . ?
Mn2 C15 O2 Mn1 -116.8(3) . . . . ?
O1 C15 O2 Mn2 0.7(3) . . . . ?
C7 C15 O2 Mn2 -176.7(3) . . . . ?
N5 C24 O3 Mn2 167.2(6) . . . . ?
N4 C21 O4 Mn2 -178.2(4) . . . . ?
O6 C13 O5 Mn2 30.9(5) . . . 1_556 ?
C3 C13 O5 Mn2 -148.6(3) . . . 1_556 ?
O5 C13 O6 Mn1 -6.7(6) . . . 1_556 ?
C3 C13 O6 Mn1 172.8(3) . . . 1_556 ?
O8 C11 O7 Mn2 10.4(6) . . . . ?
C17 C11 O7 Mn2 -167.7(2) . . . . ?
O7 C11 O8 Mn1 23.9(6) . . . . ?
C17 C11 O8 Mn1 -158.0(3) . . . . ?

_refine_diff_density_max         0.765
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_C2H5OH
_database_code_depnum_ccdc_archive 'CCDC 1475314'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H64 Mn3 N10 O18'
_chemical_formula_weight         1354.01

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2155(19)
_cell_length_b                   12.436(2)
_cell_length_c                   12.440(2)
_cell_angle_alpha                102.507(8)
_cell_angle_beta                 91.252(8)
_cell_angle_gamma                110.743(8)
_cell_volume                     1574.8(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.57

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             701
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.670
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8777
_exptl_absorpt_correction_T_max  0.8889
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21589
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.687
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5538
_reflns_number_gt                4875
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+1.0773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5538
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7829(2) 0.12677(19) 1.01142(17) 0.0311(5) Uani 1 1 d . . . . .
C2 C 0.6979(2) 0.0801(2) 0.90504(17) 0.0316(5) Uani 1 1 d . . . . .
C3 C 0.8950(2) -0.0198(2) 0.23696(17) 0.0330(5) Uani 1 1 d . . . . .
C4 C 1.1938(2) 0.2187(2) 0.17882(18) 0.0330(5) Uani 1 1 d . . . . .
C5 C 0.7419(2) 0.0400(2) 0.80702(18) 0.0328(5) Uani 1 1 d . . . . .
H5 H 0.8237 0.0372 0.8074 0.039 Uiso 1 1 calc R U . . .
C6 C 0.8326(2) -0.0564(2) 0.42121(18) 0.0367(5) Uani 1 1 d . . . . .
H6 H 0.7969 0.0015 0.4281 0.044 Uiso 1 1 calc R U . . .
C7 C 1.3683(2) 0.3542(2) 0.32678(18) 0.0357(5) Uani 1 1 d . . . . .
H7 H 1.3065 0.3726 0.3673 0.043 Uiso 1 1 calc R U . . .
C8 C 1.3325(2) 0.2750(2) 0.22419(18) 0.0323(5) Uani 1 1 d . . . . .
C9 C 0.5743(2) 0.0808(2) 0.9038(2) 0.0412(6) Uani 1 1 d . . . . .
H9 H 0.5439 0.1063 0.9697 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6636(2) 0.0042(2) 0.70852(18) 0.0381(5) Uani 1 1 d . . . . .
C11 C 0.8863(2) -0.0867(2) 0.32600(18) 0.0351(5) Uani 1 1 d . . . . .
C12 C 0.7959(3) 0.2642(3) 0.4125(2) 0.0551(7) Uani 1 1 d . . . . .
H12 H 0.7487 0.1838 0.3849 0.066 Uiso 1 1 calc R U . . .
C13 C 1.4249(2) 0.2478(2) 0.1647(2) 0.0412(6) Uani 1 1 d . . . . .
H13 H 1.4009 0.1938 0.0961 0.049 Uiso 1 1 calc R U . . .
C14 C 0.9372(3) -0.1750(2) 0.3164(2) 0.0463(6) Uani 1 1 d . . . . .
H14 H 0.9722 -0.1971 0.2521 0.056 Uiso 1 1 calc R U . . .
C15 C 1.4961(2) 0.4061(2) 0.3690(2) 0.0413(6) Uani 1 1 d . . . . .
C16 C 0.5426(2) 0.0087(3) 0.7073(2) 0.0492(7) Uani 1 1 d . . . . .
H16 H 0.4921 -0.0120 0.6403 0.059 Uiso 1 1 calc R U . . .
C17 C 1.5525(3) 0.3002(3) 0.2064(2) 0.0513(7) Uani 1 1 d . . . . .
H17 H 1.6144 0.2819 0.1660 0.062 Uiso 1 1 calc R U . . .
C18 C 1.5877(2) 0.3795(3) 0.3080(2) 0.0504(7) Uani 1 1 d . . . . .
H18 H 1.6738 0.4155 0.3359 0.061 Uiso 1 1 calc R U . . .
C19 C 0.4962(2) 0.0438(3) 0.8049(2) 0.0517(7) Uani 1 1 d . . . . .
H19 H 0.4128 0.0425 0.8044 0.062 Uiso 1 1 calc R U . . .
C20 C 1.0715(5) 0.6327(4) 0.1499(4) 0.1016(15) Uani 1 1 d . . . . .
H20A H 0.9965 0.5927 0.1822 0.152 Uiso 1 1 calc R U . . .
H20B H 1.0472 0.6624 0.0912 0.152 Uiso 1 1 calc R U . . .
H20C H 1.1300 0.6975 0.2054 0.152 Uiso 1 1 calc R U . . .
C21 C 0.8358(4) 0.4417(3) 0.5549(3) 0.0750(10) Uani 1 1 d . . . . .
H21A H 0.9031 0.4517 0.6095 0.112 Uiso 1 1 calc R U . . .
H21B H 0.7774 0.4757 0.5893 0.112 Uiso 1 1 calc R U . . .
H21C H 0.8721 0.4807 0.4981 0.112 Uiso 1 1 calc R U . . .
C22 C 0.6629(5) 0.2536(5) 0.5624(4) 0.1190(19) Uani 1 1 d . . . . .
H22A H 0.5932 0.2805 0.5557 0.179 Uiso 1 1 calc R U . . .
H22B H 0.6915 0.2681 0.6393 0.179 Uiso 1 1 calc R U . . .
H22C H 0.6344 0.1703 0.5291 0.179 Uiso 1 1 calc R U . . .
C23 C 1.0831(4) 0.4375(3) 0.1166(3) 0.0746(10) Uani 1 1 d . . . . .
H23 H 1.1238 0.3865 0.0857 0.090 Uiso 1 1 calc R U . . .
C24 C 1.2401(5) 0.5920(5) 0.0490(6) 0.145(3) Uani 1 1 d . . . . .
H24A H 1.3150 0.6347 0.1012 0.217 Uiso 1 1 calc R U . . .
H24B H 1.2272 0.6436 0.0064 0.217 Uiso 1 1 calc R U . . .
H24C H 1.2513 0.5258 0.0003 0.217 Uiso 1 1 calc R U . . .
C25 C 0.8318(2) -0.1121(2) 0.50675(18) 0.0395(5) Uani 1 1 d . . . . .
C26 C 0.9361(3) -0.2303(3) 0.4021(2) 0.0560(7) Uani 1 1 d . . . . .
H26 H 0.9693 -0.2899 0.3947 0.067 Uiso 1 1 calc R U . . .
C27 C 0.8857(3) -0.1971(3) 0.4985(2) 0.0507(7) Uani 1 1 d . . . . .
H27 H 0.8881 -0.2318 0.5573 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3758(8) 0.3139(9) 0.8859(8) 0.194(4) Uani 1 1 d . . . . .
H28A H 0.4455 0.3404 0.9446 0.233 Uiso 1 1 calc R U . . .
H28B H 0.3593 0.2312 0.8526 0.233 Uiso 1 1 calc R U . . .
C29 C 0.4169(10) 0.3763(11) 0.8077(9) 0.277(7) Uani 1 1 d . . . . .
H29A H 0.4256 0.3244 0.7415 0.416 Uiso 1 1 calc R U . . .
H29B H 0.4984 0.4386 0.8350 0.416 Uiso 1 1 calc R U . . .
H29C H 0.3557 0.4099 0.7913 0.416 Uiso 1 1 calc R U . . .
Mn1 Mn 0.92443(3) 0.22472(3) 0.20268(3) 0.03160(12) Uani 1 1 d . . . . .
Mn2 Mn 1.0000 0.0000 0.0000 0.02491(13) Uani 1 2 d S . P . .
N1 N 1.5419(2) 0.4874(2) 0.47471(17) 0.0490(6) Uani 1 1 d . . . . .
N2 N 0.7026(2) -0.0352(2) 0.60314(15) 0.0435(5) Uani 1 1 d . . . . .
N3 N 0.7853(2) -0.07938(19) 0.60973(16) 0.0420(5) Uani 1 1 d . . . . .
N4 N 0.7680(3) 0.3173(2) 0.50663(19) 0.0594(6) Uani 1 1 d . . . . .
N5 N 1.1327(3) 0.5512(3) 0.1060(3) 0.0844(9) Uani 1 1 d . . . . .
O1 O 0.89337(15) 0.12234(14) 1.01489(12) 0.0342(4) Uani 1 1 d . . . . .
O2 O 0.74518(16) 0.17476(17) 1.09586(13) 0.0438(4) Uani 1 1 d . . . . .
O3 O 0.9913(2) 0.39885(18) 0.16254(19) 0.0643(6) Uani 1 1 d . . . . .
O4 O 0.87957(19) 0.31313(17) 0.35855(15) 0.0521(5) Uani 1 1 d . . . . .
O5 O 0.85667(17) 0.06499(15) 0.25614(13) 0.0417(4) Uani 1 1 d . . . . .
O6 O 0.94008(17) -0.05359(15) 0.15072(12) 0.0420(4) Uani 1 1 d . . . . .
O7 O 1.16548(16) 0.14489(15) 0.08742(13) 0.0436(4) Uani 1 1 d . . . . .
O8 O 1.11654(15) 0.25174(16) 0.23540(14) 0.0429(4) Uani 1 1 d . . . . .
O9 O 0.2601(6) 0.3211(4) 0.9372(4) 0.1689(19) Uani 1 1 d . . . . .
H9A H 0.2005 0.3009 0.8886 0.253 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.251(3) . ?
C1 O1 1.260(3) . ?
C1 C2 1.489(3) . ?
C1 Mn1 2.622(2) 1_556 ?
C2 C5 1.385(3) . ?
C2 C9 1.388(3) . ?
C3 O6 1.250(3) . ?
C3 O5 1.253(3) . ?
C3 C11 1.509(3) . ?
C4 O7 1.250(3) . ?
C4 O8 1.253(3) . ?
C4 C8 1.499(3) . ?
C5 C10 1.383(3) . ?
C5 H5 0.9300 . ?
C6 C11 1.380(3) . ?
C6 C25 1.388(3) . ?
C6 H6 0.9300 . ?
C7 C15 1.383(3) . ?
C7 C8 1.383(3) . ?
C7 H7 0.9300 . ?
C8 C13 1.382(3) . ?
C9 C19 1.383(4) . ?
C9 H9 0.9300 . ?
C10 C16 1.377(4) . ?
C10 N2 1.432(3) . ?
C11 C14 1.391(4) . ?
C12 O4 1.225(3) . ?
C12 N4 1.316(3) . ?
C12 H12 0.9300 . ?
C13 C17 1.380(4) . ?
C13 H13 0.9300 . ?
C14 C26 1.386(4) . ?
C14 H14 0.9300 . ?
C15 C18 1.381(3) . ?
C15 N1 1.429(3) . ?
C16 C19 1.377(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N5 1.437(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N4 1.442(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N4 1.453(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O3 1.188(4) . ?
C23 N5 1.362(5) . ?
C23 H23 0.9300 . ?
C24 N5 1.404(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.379(4) . ?
C25 N3 1.426(3) . ?
C26 C27 1.382(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.363(10) . ?
C28 O9 1.480(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
Mn1 O8 2.0762(17) . ?
Mn1 O5 2.1191(17) . ?
Mn1 O4 2.1755(17) . ?
Mn1 O2 2.1987(17) 1_554 ?
Mn1 O3 2.199(2) . ?
Mn1 O1 2.3583(15) 1_554 ?
Mn1 C1 2.622(2) 1_554 ?
Mn2 O7 2.1372(16) 2_755 ?
Mn2 O7 2.1373(16) . ?
Mn2 O6 2.1658(15) . ?
Mn2 O6 2.1658(15) 2_755 ?
Mn2 O1 2.2261(15) 1_554 ?
Mn2 O1 2.2261(15) 2_756 ?
N1 N1 1.236(4) 2_866 ?
N2 N3 1.243(3) . ?
O1 Mn2 2.2261(15) 1_556 ?
O1 Mn1 2.3584(15) 1_556 ?
O2 Mn1 2.1987(17) 1_556 ?
O9 H9A 0.8200 . ?

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 C1 O1 120.6(2) . . ?
O2 C1 C2 119.1(2) . . ?
O1 C1 C2 120.23(19) . . ?
O2 C1 Mn1 56.66(11) . 1_556 ?
O1 C1 Mn1 63.96(11) . 1_556 ?
C2 C1 Mn1 174.72(16) . 1_556 ?
C5 C2 C9 119.7(2) . . ?
C5 C2 C1 120.8(2) . . ?
C9 C2 C1 119.4(2) . . ?
O6 C3 O5 125.8(2) . . ?
O6 C3 C11 117.2(2) . . ?
O5 C3 C11 117.07(19) . . ?
O7 C4 O8 125.7(2) . . ?
O7 C4 C8 117.6(2) . . ?
O8 C4 C8 116.75(19) . . ?
C10 C5 C2 119.6(2) . . ?
C10 C5 H5 120.2 . . ?
C2 C5 H5 120.2 . . ?
C11 C6 C25 120.2(2) . . ?
C11 C6 H6 119.9 . . ?
C25 C6 H6 119.9 . . ?
C15 C7 C8 120.0(2) . . ?
C15 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C13 C8 C7 119.6(2) . . ?
C13 C8 C4 120.5(2) . . ?
C7 C8 C4 119.8(2) . . ?
C19 C9 C2 120.3(2) . . ?
C19 C9 H9 119.8 . . ?
C2 C9 H9 119.8 . . ?
C16 C10 C5 120.5(2) . . ?
C16 C10 N2 116.2(2) . . ?
C5 C10 N2 123.3(2) . . ?
C6 C11 C14 119.1(2) . . ?
C6 C11 C3 119.7(2) . . ?
C14 C11 C3 121.1(2) . . ?
O4 C12 N4 124.6(3) . . ?
O4 C12 H12 117.7 . . ?
N4 C12 H12 117.7 . . ?
C17 C13 C8 120.4(2) . . ?
C17 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C26 C14 C11 120.5(2) . . ?
C26 C14 H14 119.8 . . ?
C11 C14 H14 119.8 . . ?
C18 C15 C7 119.8(2) . . ?
C18 C15 N1 116.2(2) . . ?
C7 C15 N1 123.9(2) . . ?
C19 C16 C10 120.2(2) . . ?
C19 C16 H16 119.9 . . ?
C10 C16 H16 119.9 . . ?
C18 C17 C13 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C17 H17 120.1 . . ?
C17 C18 C15 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C15 C18 H18 119.8 . . ?
C16 C19 C9 119.6(2) . . ?
C16 C19 H19 120.2 . . ?
C9 C19 H19 120.2 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 N5 124.5(4) . . ?
O3 C23 H23 117.8 . . ?
N5 C23 H23 117.8 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C6 120.7(2) . . ?
C27 C25 N3 116.4(2) . . ?
C6 C25 N3 122.8(2) . . ?
C27 C26 C14 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C14 C26 H26 119.9 . . ?
C25 C27 C26 119.3(2) . . ?
C25 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 O9 117.4(10) . . ?
C29 C28 H28A 107.9 . . ?
O9 C28 H28A 107.9 . . ?
C29 C28 H28B 107.9 . . ?
O9 C28 H28B 107.9 . . ?
H28A C28 H28B 107.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O8 Mn1 O5 94.24(7) . . ?
O8 Mn1 O4 103.17(7) . . ?
O5 Mn1 O4 88.19(7) . . ?
O8 Mn1 O2 154.96(6) . 1_554 ?
O5 Mn1 O2 92.20(7) . 1_554 ?
O4 Mn1 O2 101.19(7) . 1_554 ?
O8 Mn1 O3 86.73(8) . . ?
O5 Mn1 O3 174.57(7) . . ?
O4 Mn1 O3 86.38(8) . . ?
O2 Mn1 O3 89.13(8) 1_554 . ?
O8 Mn1 O1 98.47(6) . 1_554 ?
O5 Mn1 O1 92.33(6) . 1_554 ?
O4 Mn1 O1 158.26(7) . 1_554 ?
O2 Mn1 O1 57.07(6) 1_554 1_554 ?
O3 Mn1 O1 92.81(7) . 1_554 ?
O8 Mn1 C1 126.96(7) . 1_554 ?
O5 Mn1 C1 92.74(7) . 1_554 ?
O4 Mn1 C1 129.58(7) . 1_554 ?
O2 Mn1 C1 28.39(6) 1_554 1_554 ?
O3 Mn1 C1 90.93(8) . 1_554 ?
O1 Mn1 C1 28.68(6) 1_554 1_554 ?
O7 Mn2 O7 180.0 2_755 . ?
O7 Mn2 O6 87.81(7) 2_755 . ?
O7 Mn2 O6 92.19(7) . . ?
O7 Mn2 O6 92.19(7) 2_755 2_755 ?
O7 Mn2 O6 87.81(7) . 2_755 ?
O6 Mn2 O6 180.00(9) . 2_755 ?
O7 Mn2 O1 90.92(7) 2_755 1_554 ?
O7 Mn2 O1 89.08(7) . 1_554 ?
O6 Mn2 O1 93.83(6) . 1_554 ?
O6 Mn2 O1 86.17(6) 2_755 1_554 ?
O7 Mn2 O1 89.08(7) 2_755 2_756 ?
O7 Mn2 O1 90.92(7) . 2_756 ?
O6 Mn2 O1 86.17(6) . 2_756 ?
O6 Mn2 O1 93.83(6) 2_755 2_756 ?
O1 Mn2 O1 180.00(5) 1_554 2_756 ?
N1 N1 C15 114.6(2) 2_866 . ?
N3 N2 C10 112.9(2) . . ?
N2 N3 C25 113.9(2) . . ?
C12 N4 C21 121.4(3) . . ?
C12 N4 C22 120.9(3) . . ?
C21 N4 C22 117.6(3) . . ?
C23 N5 C24 122.3(4) . . ?
C23 N5 C20 120.0(4) . . ?
C24 N5 C20 117.7(4) . . ?
C1 O1 Mn2 143.85(15) . 1_556 ?
C1 O1 Mn1 87.35(12) . 1_556 ?
Mn2 O1 Mn1 107.10(6) 1_556 1_556 ?
C1 O2 Mn1 94.95(14) . 1_556 ?
C23 O3 Mn1 125.6(2) . . ?
C12 O4 Mn1 124.35(18) . . ?
C3 O5 Mn1 128.87(15) . . ?
C3 O6 Mn2 139.97(16) . . ?
C4 O7 Mn2 137.23(16) . . ?
C4 O8 Mn1 132.78(15) . . ?
C28 O9 H9A 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
O2 C1 C2 C5 171.8(2) . . . . ?
O1 C1 C2 C5 -5.2(3) . . . . ?
O2 C1 C2 C9 -5.9(3) . . . . ?
O1 C1 C2 C9 177.1(2) . . . . ?
C9 C2 C5 C10 1.8(3) . . . . ?
C1 C2 C5 C10 -175.9(2) . . . . ?
C15 C7 C8 C13 0.3(4) . . . . ?
C15 C7 C8 C4 179.9(2) . . . . ?
O7 C4 C8 C13 1.8(3) . . . . ?
O8 C4 C8 C13 -177.0(2) . . . . ?
O7 C4 C8 C7 -177.8(2) . . . . ?
O8 C4 C8 C7 3.4(3) . . . . ?
C5 C2 C9 C19 -1.2(4) . . . . ?
C1 C2 C9 C19 176.5(2) . . . . ?
C2 C5 C10 C16 0.3(4) . . . . ?
C2 C5 C10 N2 178.1(2) . . . . ?
C25 C6 C11 C14 1.1(4) . . . . ?
C25 C6 C11 C3 -175.7(2) . . . . ?
O6 C3 C11 C6 -177.4(2) . . . . ?
O5 C3 C11 C6 2.7(3) . . . . ?
O6 C3 C11 C14 5.8(3) . . . . ?
O5 C3 C11 C14 -174.1(2) . . . . ?
C7 C8 C13 C17 -0.8(4) . . . . ?
C4 C8 C13 C17 179.7(2) . . . . ?
C6 C11 C14 C26 -1.1(4) . . . . ?
C3 C11 C14 C26 175.7(3) . . . . ?
C8 C7 C15 C18 0.7(4) . . . . ?
C8 C7 C15 N1 -179.0(3) . . . . ?
C5 C10 C16 C19 -3.0(4) . . . . ?
N2 C10 C16 C19 179.0(3) . . . . ?
C8 C13 C17 C18 0.3(4) . . . . ?
C13 C17 C18 C15 0.7(5) . . . . ?
C7 C15 C18 C17 -1.1(5) . . . . ?
N1 C15 C18 C17 178.5(3) . . . . ?
C10 C16 C19 C9 3.6(5) . . . . ?
C2 C9 C19 C16 -1.5(4) . . . . ?
C11 C6 C25 C27 0.8(4) . . . . ?
C11 C6 C25 N3 175.9(2) . . . . ?
C11 C14 C26 C27 -0.8(5) . . . . ?
C6 C25 C27 C26 -2.7(4) . . . . ?
N3 C25 C27 C26 -178.1(3) . . . . ?
C14 C26 C27 C25 2.7(5) . . . . ?
C18 C15 N1 N1 177.4(3) . . . 2_866 ?
C7 C15 N1 N1 -2.9(5) . . . 2_866 ?
C16 C10 N2 N3 -154.5(2) . . . . ?
C5 C10 N2 N3 27.5(3) . . . . ?
C10 N2 N3 C25 -176.1(2) . . . . ?
C27 C25 N3 N2 -157.4(2) . . . . ?
C6 C25 N3 N2 27.2(3) . . . . ?
O4 C12 N4 C21 0.4(5) . . . . ?
O4 C12 N4 C22 176.9(4) . . . . ?
O3 C23 N5 C24 -178.7(5) . . . . ?
O3 C23 N5 C20 -1.6(6) . . . . ?
O2 C1 O1 Mn2 115.2(2) . . . 1_556 ?
C2 C1 O1 Mn2 -67.8(3) . . . 1_556 ?
Mn1 C1 O1 Mn2 115.8(2) 1_556 . . 1_556 ?
O2 C1 O1 Mn1 -0.6(2) . . . 1_556 ?
C2 C1 O1 Mn1 176.36(19) . . . 1_556 ?
O1 C1 O2 Mn1 0.6(2) . . . 1_556 ?
C2 C1 O2 Mn1 -176.35(18) . . . 1_556 ?
N5 C23 O3 Mn1 -170.5(3) . . . . ?
N4 C12 O4 Mn1 -179.8(2) . . . . ?
O6 C3 O5 Mn1 -32.1(3) . . . . ?
C11 C3 O5 Mn1 147.78(16) . . . . ?
O5 C3 O6 Mn2 7.7(4) . . . . ?
C11 C3 O6 Mn2 -172.19(17) . . . . ?
O8 C4 O7 Mn2 -24.4(4) . . . . ?
C8 C4 O7 Mn2 157.01(18) . . . . ?
O7 C4 O8 Mn1 -9.6(4) . . . . ?
C8 C4 O8 Mn1 169.01(16) . . . . ?

_refine_diff_density_max         0.594
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_C3H7OH
_database_code_depnum_ccdc_archive 'CCDC 1475315'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H68 Mn3 N10 O18'
_chemical_formula_weight         1382.06

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3694(7)
_cell_length_b                   12.4390(7)
_cell_length_c                   12.4649(8)
_cell_angle_alpha                102.276(3)
_cell_angle_beta                 110.249(3)
_cell_angle_gamma                92.234(3)
_cell_volume                     1603.84(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.56

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             717
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.659
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8794
_exptl_absorpt_correction_T_max  0.8906
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20291
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.688
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5620
_reflns_number_gt                4849
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+2.5968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5620
_refine_ls_number_parameters     417
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1395
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3674(3) 0.6715(3) 0.1493(3) 0.0398(8) Uani 1 1 d . . . . .
H1 H -0.3072 0.6311 0.1303 0.048 Uiso 1 1 calc R U . . .
C2 C -0.1938(4) 0.8207(3) 0.2833(3) 0.0371(8) Uani 1 1 d . . . . .
C3 C -0.3301(3) 0.7741(3) 0.2288(3) 0.0362(8) Uani 1 1 d . . . . .
C4 C 0.1101(4) 0.6737(3) 0.5837(3) 0.0385(8) Uani 1 1 d . . . . .
C5 C 0.1652(4) 0.5795(3) 0.5541(3) 0.0414(9) Uani 1 1 d . . . . .
H5 H 0.2011 0.5738 0.4968 0.050 Uiso 1 1 calc R U . . .
C6 C 0.1018(3) 0.7633(3) 0.5174(3) 0.0379(8) Uani 1 1 d . . . . .
C7 C 0.3010(3) 0.0974(3) 0.4205(3) 0.0364(8) Uani 1 1 d . . . . .
C8 C -0.4936(4) 0.6287(3) 0.0982(4) 0.0454(9) Uani 1 1 d . . . . .
C9 C 0.2154(3) -0.0099(3) 0.3723(3) 0.0346(8) Uani 1 1 d . . . . .
C10 C 0.0604(4) 0.6820(3) 0.6718(4) 0.0502(10) Uani 1 1 d . . . . .
H10 H 0.0256 0.7456 0.6937 0.060 Uiso 1 1 calc R U . . .
C11 C -0.4212(4) 0.8327(3) 0.2574(4) 0.0461(9) Uani 1 1 d . . . . .
H11 H -0.3969 0.9014 0.3111 0.055 Uiso 1 1 calc R U . . .
C12 C 0.4241(4) 0.0998(3) 0.4223(4) 0.0469(9) Uani 1 1 d . . . . .
H12 H 0.4542 0.0342 0.3976 0.056 Uiso 1 1 calc R U . . .
C13 C -0.5474(4) 0.7900(4) 0.2067(4) 0.0579(12) Uani 1 1 d . . . . .
H13 H -0.6078 0.8296 0.2264 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1129(4) 0.5013(3) 0.6950(4) 0.0545(11) Uani 1 1 d . . . . .
H14 H 0.1109 0.4425 0.7299 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1666(4) 0.4942(3) 0.6102(3) 0.0434(9) Uani 1 1 d . . . . .
C16 C -0.5833(4) 0.6882(4) 0.1269(4) 0.0559(11) Uani 1 1 d . . . . .
H16 H -0.6682 0.6594 0.0922 0.067 Uiso 1 1 calc R U . . .
C17 C 0.1949(5) 0.5888(4) 0.2350(4) 0.0580(11) Uani 1 1 d . . . . .
H17 H 0.2387 0.6157 0.3155 0.070 Uiso 1 1 calc R U . . .
C18 C 0.0622(5) 0.5967(4) 0.7275(4) 0.0597(12) Uani 1 1 d . . . . .
H18 H 0.0291 0.6034 0.7869 0.072 Uiso 1 1 calc R U . . .
C19 C 0.2570(4) 0.1952(3) 0.4590(3) 0.0385(8) Uani 1 1 d . . . . .
H19 H 0.1754 0.1942 0.4597 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3358(4) 0.2945(3) 0.4965(3) 0.0416(9) Uani 1 1 d . . . . .
C21 C 0.4559(4) 0.2967(3) 0.4947(4) 0.0564(11) Uani 1 1 d . . . . .
H21 H 0.5065 0.3641 0.5166 0.068 Uiso 1 1 calc R U . . .
C22 C 0.5022(4) 0.1993(3) 0.4606(5) 0.0598(12) Uani 1 1 d . . . . .
H22 H 0.5851 0.2006 0.4633 0.072 Uiso 1 1 calc R U . . .
C23 C 0.1618(6) 0.4476(4) 0.0589(5) 0.0812(16) Uani 1 1 d . . . . .
H23A H 0.0924 0.3935 0.0453 0.122 Uiso 1 1 calc R U . . .
H23B H 0.2213 0.4127 0.0283 0.122 Uiso 1 1 calc R U . . .
H23C H 0.1310 0.5052 0.0200 0.122 Uiso 1 1 calc R U . . .
C24 C -0.0833(6) 0.8793(5) 0.0583(5) 0.0828(17) Uani 1 1 d . . . . .
H24 H -0.1271 0.9074 0.1066 0.099 Uiso 1 1 calc R U . . .
C25 C -0.0622(8) 0.8503(6) -0.1318(5) 0.114(3) Uani 1 1 d . . . . .
H25A H 0.0169 0.8287 -0.0879 0.172 Uiso 1 1 calc R U . . .
H25B H -0.0470 0.9079 -0.1676 0.172 Uiso 1 1 calc R U . . .
H25C H -0.1130 0.7875 -0.1919 0.172 Uiso 1 1 calc R U . . .
C26 C 0.3221(7) 0.4376(5) 0.2504(7) 0.122(3) Uani 1 1 d . . . . .
H26A H 0.3971 0.4505 0.2338 0.183 Uiso 1 1 calc R U . . .
H26B H 0.2944 0.3595 0.2282 0.183 Uiso 1 1 calc R U . . .
H26C H 0.3399 0.4653 0.3331 0.183 Uiso 1 1 calc R U . . .
C27 C -0.2338(8) 0.9476(9) -0.0962(8) 0.165(4) Uani 1 1 d . . . . .
H27A H -0.3085 0.8950 -0.1357 0.248 Uiso 1 1 calc R U . . .
H27B H -0.2215 0.9874 -0.1503 0.248 Uiso 1 1 calc R U . . .
H27C H -0.2430 0.9987 -0.0309 0.248 Uiso 1 1 calc R U . . .
C28 C 0.6428(11) 0.1055(10) 0.2021(12) 0.219(6) Uani 1 1 d D . . . .
H28A H 0.5717 0.0508 0.1853 0.263 Uiso 1 1 calc R U . . .
H28B H 0.6683 0.1499 0.2823 0.263 Uiso 1 1 calc R U . . .
C29 C 0.5282(17) 0.2547(15) 0.1555(17) 0.295(12) Uani 1 1 d D . . . .
H29A H 0.5447 0.2589 0.2373 0.443 Uiso 1 1 calc R U . . .
H29B H 0.4416 0.2256 0.1101 0.443 Uiso 1 1 calc R U . . .
H29C H 0.5443 0.3275 0.1452 0.443 Uiso 1 1 calc R U . . .
C30 C 0.6176(19) 0.1757(14) 0.1124(14) 0.321(12) Uani 1 1 d D . . . .
H30A H 0.5749 0.1315 0.0325 0.386 Uiso 1 1 calc R U . . .
H30B H 0.6945 0.2168 0.1179 0.386 Uiso 1 1 calc R U . . .
Mn1 Mn 0.0000 1.0000 0.5000 0.02986(19) Uani 1 2 d S . P . .
Mn2 Mn 0.07231(5) 0.79907(4) 0.27382(5) 0.03669(17) Uani 1 1 d . . . . .
N1 N 0.2138(3) 0.3921(2) 0.5787(3) 0.0468(8) Uani 1 1 d . . . . .
N2 N 0.2960(3) 0.3996(2) 0.5348(3) 0.0482(8) Uani 1 1 d . . . . .
N3 N -0.5405(3) 0.5237(3) 0.0160(3) 0.0544(9) Uani 1 1 d . . . . .
N4 N -0.1271(5) 0.8904(5) -0.0541(4) 0.0943(16) Uani 1 1 d . . . . .
N5 N 0.2230(4) 0.4946(3) 0.1835(4) 0.0638(10) Uani 1 1 d . . . . .
O1 O 0.0579(3) 0.84859(19) 0.5514(2) 0.0453(6) Uani 1 1 d . . . . .
O2 O 0.1379(3) 0.7440(2) 0.4316(2) 0.0468(7) Uani 1 1 d . . . . .
O3 O 0.2524(3) -0.0935(2) 0.3241(3) 0.0491(7) Uani 1 1 d . . . . .
O4 O 0.1057(2) -0.01422(19) 0.3764(2) 0.0387(6) Uani 1 1 d . . . . .
O5 O -0.1644(2) 0.9117(2) 0.3574(2) 0.0472(7) Uani 1 1 d . . . . .
O6 O -0.1179(2) 0.7653(2) 0.2480(2) 0.0473(7) Uani 1 1 d . . . . .
O7 O 0.0088(4) 0.8355(3) 0.0998(3) 0.0695(9) Uani 1 1 d . . . . .
O8 O 0.1160(3) 0.6436(2) 0.1854(3) 0.0560(8) Uani 1 1 d . . . . .
O9 O 0.7561(10) 0.0524(7) 0.1740(7) 0.201(4) 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
C1 C8 1.383(5) . ?
C1 C3 1.386(5) . ?
C1 H1 0.9300 . ?
C2 O5 1.248(4) . ?
C2 O6 1.262(4) . ?
C2 C3 1.494(5) . ?
C3 C11 1.390(5) . ?
C4 C10 1.386(6) . ?
C4 C5 1.391(5) . ?
C4 C6 1.510(5) . ?
C5 C15 1.387(5) . ?
C5 H5 0.9300 . ?
C6 O1 1.246(4) . ?
C6 O2 1.254(5) . ?
C7 C19 1.387(5) . ?
C7 C12 1.391(5) . ?
C7 C9 1.498(5) . ?
C8 C16 1.384(6) . ?
C8 N3 1.427(5) . ?
C9 O3 1.250(4) . ?
C9 O4 1.265(4) . ?
C9 Mn2 2.622(3) 1_545 ?
C10 C18 1.384(6) . ?
C10 H10 0.9300 . ?
C11 C13 1.383(6) . ?
C11 H11 0.9300 . ?
C12 C22 1.385(6) . ?
C12 H12 0.9300 . ?
C13 C16 1.380(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(6) . ?
C14 C18 1.384(6) . ?
C14 H14 0.9300 . ?
C15 N1 1.429(5) . ?
C16 H16 0.9300 . ?
C17 O8 1.224(5) . ?
C17 N5 1.318(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.387(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(6) . ?
C20 N2 1.440(5) . ?
C21 C22 1.382(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N5 1.439(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O7 1.204(7) . ?
C24 N4 1.355(7) . ?
C24 H24 0.9300 . ?
C25 N4 1.430(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N5 1.459(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N4 1.427(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C30 1.519(9) . ?
C28 O9 1.581(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.587(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
Mn1 O5 2.138(2) . ?
Mn1 O5 2.138(2) 2_576 ?
Mn1 O1 2.170(2) . ?
Mn1 O1 2.170(2) 2_576 ?
Mn1 O4 2.243(2) 1_565 ?
Mn1 O4 2.243(2) 2_566 ?
Mn2 O6 2.085(3) . ?
Mn2 O2 2.119(3) . ?
Mn2 O8 2.179(3) . ?
Mn2 O7 2.189(3) . ?
Mn2 O3 2.217(3) 1_565 ?
Mn2 O4 2.346(2) 1_565 ?
Mn2 C9 2.622(3) 1_565 ?
N1 N2 1.246(5) . ?
N3 N3 1.246(7) 2_465 ?
O3 Mn2 2.217(3) 1_545 ?
O4 Mn1 2.243(2) 1_545 ?
O4 Mn2 2.346(2) 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
C8 C1 C3 120.4(4) . . ?
C8 C1 H1 119.8 . . ?
C3 C1 H1 119.8 . . ?
O5 C2 O6 125.3(3) . . ?
O5 C2 C3 117.9(3) . . ?
O6 C2 C3 116.7(3) . . ?
C1 C3 C11 119.1(3) . . ?
C1 C3 C2 120.3(3) . . ?
C11 C3 C2 120.6(3) . . ?
C10 C4 C5 119.1(3) . . ?
C10 C4 C6 121.1(3) . . ?
C5 C4 C6 119.7(3) . . ?
C15 C5 C4 120.0(4) . . ?
C15 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
O1 C6 O2 125.9(3) . . ?
O1 C6 C4 117.3(3) . . ?
O2 C6 C4 116.8(3) . . ?
C19 C7 C12 119.7(3) . . ?
C19 C7 C9 120.5(3) . . ?
C12 C7 C9 119.7(3) . . ?
C1 C8 C16 119.9(3) . . ?
C1 C8 N3 124.2(4) . . ?
C16 C8 N3 115.8(3) . . ?
O3 C9 O4 120.8(3) . . ?
O3 C9 C7 118.9(3) . . ?
O4 C9 C7 120.2(3) . . ?
O3 C9 Mn2 57.46(18) . 1_545 ?
O4 C9 Mn2 63.38(17) . 1_545 ?
C7 C9 Mn2 175.4(3) . 1_545 ?
C18 C10 C4 120.6(4) . . ?
C18 C10 H10 119.7 . . ?
C4 C10 H10 119.7 . . ?
C13 C11 C3 120.7(4) . . ?
C13 C11 H11 119.6 . . ?
C3 C11 H11 119.6 . . ?
C22 C12 C7 120.4(4) . . ?
C22 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C16 C13 C11 119.5(4) . . ?
C16 C13 H13 120.2 . . ?
C11 C13 H13 120.2 . . ?
C15 C14 C18 119.3(4) . . ?
C15 C14 H14 120.3 . . ?
C18 C14 H14 120.3 . . ?
C14 C15 C5 120.7(4) . . ?
C14 C15 N1 116.2(3) . . ?
C5 C15 N1 123.0(4) . . ?
C13 C16 C8 120.4(4) . . ?
C13 C16 H16 119.8 . . ?
C8 C16 H16 119.8 . . ?
O8 C17 N5 125.2(4) . . ?
O8 C17 H17 117.4 . . ?
N5 C17 H17 117.4 . . ?
C10 C18 C14 120.2(4) . . ?
C10 C18 H18 119.9 . . ?
C14 C18 H18 119.9 . . ?
C20 C19 C7 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C7 C19 H19 120.3 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 N2 116.7(3) . . ?
C19 C20 N2 122.7(3) . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C12 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C12 C22 H22 120.3 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O7 C24 N4 124.2(6) . . ?
O7 C24 H24 117.9 . . ?
N4 C24 H24 117.9 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 O9 95.6(10) . . ?
C30 C28 H28A 112.6 . . ?
O9 C28 H28A 112.6 . . ?
C30 C28 H28B 112.6 . . ?
O9 C28 H28B 112.6 . . ?
H28A C28 H28B 110.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 C29 99.3(8) . . ?
C28 C30 H30A 111.9 . . ?
C29 C30 H30A 111.9 . . ?
C28 C30 H30B 111.9 . . ?
C29 C30 H30B 111.9 . . ?
H30A C30 H30B 109.6 . . ?
O5 Mn1 O5 180.00(12) . 2_576 ?
O5 Mn1 O1 91.87(10) . . ?
O5 Mn1 O1 88.13(10) 2_576 . ?
O5 Mn1 O1 88.12(10) . 2_576 ?
O5 Mn1 O1 91.87(10) 2_576 2_576 ?
O1 Mn1 O1 180.00(15) . 2_576 ?
O5 Mn1 O4 89.50(10) . 1_565 ?
O5 Mn1 O4 90.50(10) 2_576 1_565 ?
O1 Mn1 O4 93.30(9) . 1_565 ?
O1 Mn1 O4 86.70(9) 2_576 1_565 ?
O5 Mn1 O4 90.50(10) . 2_566 ?
O5 Mn1 O4 89.50(10) 2_576 2_566 ?
O1 Mn1 O4 86.70(9) . 2_566 ?
O1 Mn1 O4 93.30(9) 2_576 2_566 ?
O4 Mn1 O4 180.0 1_565 2_566 ?
O6 Mn2 O2 94.16(11) . . ?
O6 Mn2 O8 103.52(11) . . ?
O2 Mn2 O8 87.62(11) . . ?
O6 Mn2 O7 87.12(13) . . ?
O2 Mn2 O7 172.74(12) . . ?
O8 Mn2 O7 85.13(13) . . ?
O6 Mn2 O3 155.35(10) . 1_565 ?
O2 Mn2 O3 91.99(11) . 1_565 ?
O8 Mn2 O3 100.56(11) . 1_565 ?
O7 Mn2 O3 89.77(13) . 1_565 ?
O6 Mn2 O4 98.62(10) . 1_565 ?
O2 Mn2 O4 92.60(10) . 1_565 ?
O8 Mn2 O4 157.79(11) . 1_565 ?
O7 Mn2 O4 94.28(11) . 1_565 ?
O3 Mn2 O4 57.23(9) 1_565 1_565 ?
O6 Mn2 C9 127.29(11) . 1_565 ?
O2 Mn2 C9 92.74(11) . 1_565 ?
O8 Mn2 C9 128.96(12) . 1_565 ?
O7 Mn2 C9 92.16(12) . 1_565 ?
O3 Mn2 C9 28.40(10) 1_565 1_565 ?
O4 Mn2 C9 28.83(10) 1_565 1_565 ?
N2 N1 C15 114.2(3) . . ?
N1 N2 C20 113.1(3) . . ?
N3 N3 C8 114.4(4) 2_465 . ?
C24 N4 C27 121.3(6) . . ?
C24 N4 C25 120.3(6) . . ?
C27 N4 C25 118.3(6) . . ?
C17 N5 C23 121.3(4) . . ?
C17 N5 C26 120.8(5) . . ?
C23 N5 C26 117.8(4) . . ?
C6 O1 Mn1 140.3(3) . . ?
C6 O2 Mn2 129.0(2) . . ?
C9 O3 Mn2 94.1(2) . 1_545 ?
C9 O4 Mn1 143.3(2) . 1_545 ?
C9 O4 Mn2 87.79(19) . 1_545 ?
Mn1 O4 Mn2 107.14(10) 1_545 1_545 ?
C2 O5 Mn1 137.5(3) . . ?
C2 O6 Mn2 133.1(2) . . ?
C24 O7 Mn2 125.9(4) . . ?
C17 O8 Mn2 124.1(3) . . ?

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
C8 C1 C3 C11 0.8(6) . . . . ?
C8 C1 C3 C2 -179.5(4) . . . . ?
O5 C2 C3 C1 -177.6(3) . . . . ?
O6 C2 C3 C1 4.0(5) . . . . ?
O5 C2 C3 C11 2.1(5) . . . . ?
O6 C2 C3 C11 -176.3(3) . . . . ?
C10 C4 C5 C15 1.9(6) . . . . ?
C6 C4 C5 C15 -176.4(3) . . . . ?
C10 C4 C6 O1 5.6(6) . . . . ?
C5 C4 C6 O1 -176.2(3) . . . . ?
C10 C4 C6 O2 -173.2(4) . . . . ?
C5 C4 C6 O2 5.0(5) . . . . ?
C3 C1 C8 C16 -0.4(6) . . . . ?
C3 C1 C8 N3 -179.7(4) . . . . ?
C19 C7 C9 O3 170.6(3) . . . . ?
C12 C7 C9 O3 -6.8(5) . . . . ?
C19 C7 C9 O4 -6.6(5) . . . . ?
C12 C7 C9 O4 176.0(3) . . . . ?
C5 C4 C10 C18 -1.9(6) . . . . ?
C6 C4 C10 C18 176.3(4) . . . . ?
C1 C3 C11 C13 -0.5(6) . . . . ?
C2 C3 C11 C13 179.8(4) . . . . ?
C19 C7 C12 C22 -1.0(6) . . . . ?
C9 C7 C12 C22 176.5(4) . . . . ?
C3 C11 C13 C16 -0.1(7) . . . . ?
C18 C14 C15 C5 -2.8(7) . . . . ?
C18 C14 C15 N1 -178.2(4) . . . . ?
C4 C5 C15 C14 0.4(6) . . . . ?
C4 C5 C15 N1 175.6(4) . . . . ?
C11 C13 C16 C8 0.5(8) . . . . ?
C1 C8 C16 C13 -0.3(7) . . . . ?
N3 C8 C16 C13 179.1(4) . . . . ?
C4 C10 C18 C14 -0.5(7) . . . . ?
C15 C14 C18 C10 2.8(7) . . . . ?
C12 C7 C19 C20 1.4(5) . . . . ?
C9 C7 C19 C20 -176.1(3) . . . . ?
C7 C19 C20 C21 0.6(6) . . . . ?
C7 C19 C20 N2 178.4(3) . . . . ?
C19 C20 C21 C22 -3.0(7) . . . . ?
N2 C20 C21 C22 179.1(4) . . . . ?
C20 C21 C22 C12 3.3(7) . . . . ?
C7 C12 C22 C21 -1.4(7) . . . . ?
O9 C28 C30 C29 -166.6(14) . . . . ?
C14 C15 N1 N2 -157.3(4) . . . . ?
C5 C15 N1 N2 27.4(5) . . . . ?
C15 N1 N2 C20 -176.0(3) . . . . ?
C21 C20 N2 N1 -153.1(4) . . . . ?
C19 C20 N2 N1 29.0(5) . . . . ?
C1 C8 N3 N3 -6.6(8) . . . 2_465 ?
C16 C8 N3 N3 174.1(5) . . . 2_465 ?
O7 C24 N4 C27 -177.2(8) . . . . ?
O7 C24 N4 C25 -1.0(10) . . . . ?
O8 C17 N5 C23 1.1(8) . . . . ?
O8 C17 N5 C26 177.9(6) . . . . ?
O2 C6 O1 Mn1 6.0(7) . . . . ?
C4 C6 O1 Mn1 -172.6(3) . . . . ?
O1 C6 O2 Mn2 -30.0(6) . . . . ?
C4 C6 O2 Mn2 148.6(3) . . . . ?
O4 C9 O3 Mn2 0.5(4) . . . 1_545 ?
C7 C9 O3 Mn2 -176.7(3) . . . 1_545 ?
O3 C9 O4 Mn1 115.7(4) . . . 1_545 ?
C7 C9 O4 Mn1 -67.1(5) . . . 1_545 ?
Mn2 C9 O4 Mn1 116.2(3) 1_545 . . 1_545 ?
O3 C9 O4 Mn2 -0.5(3) . . . 1_545 ?
C7 C9 O4 Mn2 176.7(3) . . . 1_545 ?
O6 C2 O5 Mn1 -24.5(6) . . . . ?
C3 C2 O5 Mn1 157.2(3) . . . . ?
O5 C2 O6 Mn2 -8.3(6) . . . . ?
C3 C2 O6 Mn2 170.0(2) . . . . ?
N4 C24 O7 Mn2 -172.9(4) . . . . ?
N5 C17 O8 Mn2 180.0(4) . . . . ?

_refine_diff_density_max         0.661
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_DMF
_database_code_depnum_ccdc_archive 'CCDC 1475316'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H66 Mn3 N12 O17.50'
_chemical_formula_weight         1400.06

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5248(6)
_cell_length_b                   15.4562(9)
_cell_length_c                   18.8105(11)
_cell_angle_alpha                91.181(3)
_cell_angle_beta                 98.392(3)
_cell_angle_gamma                107.518(3)
_cell_volume                     3153.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.57

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             1450
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.672
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8773
_exptl_absorpt_correction_T_max  0.8886
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37138
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.097
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             10942
_reflns_number_gt                7365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1227P)²+18.4599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10942
_refine_ls_number_parameters     836
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0892
_refine_ls_wR_factor_ref         0.2719
_refine_ls_wR_factor_gt          0.2335
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2404(6) 0.6791(4) 0.1829(3) 0.0230(14) Uani 1 1 d . . . . .
C2 C 0.8039(7) 0.8152(4) 0.3072(4) 0.0300(16) Uani 1 1 d . . . . .
C3 C 0.7019(6) 0.4971(4) 0.2184(4) 0.0256(14) Uani 1 1 d . . . . .
C4 C 0.8378(6) 0.5464(4) 0.2225(3) 0.0229(14) Uani 1 1 d . . . . .
C5 C 0.2159(6) -0.0540(4) 0.2669(3) 0.0258(15) Uani 1 1 d . . . . .
C6 C 1.3204(6) 0.7587(4) 0.1501(3) 0.0230(14) Uani 1 1 d . . . . .
C7 C 0.6641(6) 0.4079(4) 0.2346(4) 0.0263(15) Uani 1 1 d . . . . .
H7 H 0.7219 0.3776 0.2471 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3913(6) 0.0872(4) 0.2608(4) 0.0271(15) Uani 1 1 d . . . . .
H8 H 0.3341 0.1187 0.2517 0.033 Uiso 1 1 calc R U . . .
C9 C 1.2727(6) 0.8258(4) 0.1216(4) 0.0260(15) Uani 1 1 d . . . . .
H9 H 1.1916 0.8228 0.1241 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5382(6) 0.3623(4) 0.2325(4) 0.0303(16) Uani 1 1 d . . . . .
C11 C 1.0762(6) 1.1359(4) -0.1216(4) 0.0267(15) Uani 1 1 d . . . . .
C12 C 0.7562(7) 0.6638(5) 0.3607(4) 0.0299(16) Uani 1 1 d . . . . .
H12 H 0.8382 0.6661 0.3630 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5168(6) 0.1322(4) 0.2652(4) 0.0298(16) Uani 1 1 d . . . . .
C14 C 1.0989(6) 1.1249(4) -0.0412(4) 0.0262(15) Uani 1 1 d . . . . .
C15 C 0.8892(7) 0.3615(5) 0.6255(4) 0.0370(18) Uani 1 1 d . . . . .
C16 C 1.3473(6) 0.8974(4) 0.0893(4) 0.0279(15) Uani 1 1 d . . . . .
C17 C 1.1545(6) 1.0621(4) -0.0147(4) 0.0286(15) Uani 1 1 d . . . . .
H17 H 1.1815 1.0278 -0.0461 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4377(6) -0.0519(5) 0.2838(4) 0.0312(16) Uani 1 1 d . . . . .
H18 H 0.4108 -0.1142 0.2889 0.037 Uiso 1 1 calc R U . . .
C19 C 1.1703(6) 1.0498(4) 0.0589(4) 0.0281(15) Uani 1 1 d . . . . .
C20 C 0.3528(6) -0.0049(4) 0.2701(4) 0.0269(15) Uani 1 1 d . . . . .
C21 C 1.4671(7) 0.9018(5) 0.0841(4) 0.0348(17) Uani 1 1 d . . . . .
H21 H 1.5151 0.9480 0.0603 0.042 Uiso 1 1 calc R U . . .
C22 C 1.0746(7) 1.1640(5) 0.0793(4) 0.0354(17) Uani 1 1 d . . . . .
H22 H 1.0483 1.1988 0.1105 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4910(7) 0.4987(5) 0.1978(5) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.4335 0.5292 0.1853 0.050 Uiso 1 1 calc R U . . .
C24 C 0.6028(7) 0.0852(5) 0.2806(4) 0.0371(18) Uani 1 1 d . . . . .
H24 H 0.6868 0.1154 0.2846 0.045 Uiso 1 1 calc R U . . .
C25 C 1.2148(7) 0.4116(5) 0.3325(4) 0.0346(17) Uani 1 1 d . . . . .
H25 H 1.2453 0.4653 0.3618 0.042 Uiso 1 1 d R U . . .
C26 C 0.5614(7) -0.0069(5) 0.2897(5) 0.0387(19) Uani 1 1 d . . . . .
H26 H 0.6180 -0.0388 0.3000 0.046 Uiso 1 1 calc R U . . .
C27 C 1.4425(6) 0.7650(5) 0.1464(4) 0.0321(16) Uani 1 1 d . . . . .
H27 H 1.4749 0.7205 0.1654 0.039 Uiso 1 1 calc R U . . .
C28 C 0.7145(6) 0.7335(5) 0.3316(4) 0.0291(15) Uani 1 1 d . . . . .
C29 C 1.0600(7) 1.1758(5) 0.0062(4) 0.0343(17) Uani 1 1 d . . . . .
H29 H 1.0234 1.2187 -0.0114 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4532(7) 0.4085(5) 0.2152(5) 0.0400(19) Uani 1 1 d . . . . .
H30 H 0.3700 0.3790 0.2152 0.048 Uiso 1 1 calc R U . . .
C31 C 1.5154(7) 0.8365(5) 0.1149(4) 0.0387(19) Uani 1 1 d . . . . .
H31 H 1.5976 0.8412 0.1142 0.046 Uiso 1 1 calc R U . . .
C32 C 1.1083(8) 0.4152(5) -0.0484(4) 0.0414(19) Uani 1 1 d . . . . .
H32A H 1.1923 0.4535 -0.0378 0.062 Uiso 1 1 calc R U . . .
H32B H 1.0642 0.4397 -0.0860 0.062 Uiso 1 1 calc R U . . .
H32C H 1.1062 0.3551 -0.0640 0.062 Uiso 1 1 calc R U . . .
C33 C 0.8421(7) 0.4311(5) 0.5099(4) 0.0379(18) Uani 1 1 d . . . . .
H33 H 0.8042 0.4647 0.5348 0.045 Uiso 1 1 calc R U . . .
C34 C 0.8929(7) 0.3703(5) 0.5448(4) 0.0365(17) Uani 1 1 d . . . . .
C35 C 0.6152(7) 0.5423(5) 0.1993(4) 0.0352(17) Uani 1 1 d . . . . .
H35 H 0.6412 0.6025 0.1875 0.042 Uiso 1 1 calc R U . . .
C36 C 0.6735(7) 0.5916(5) 0.3861(4) 0.0363(17) Uani 1 1 d . . . . .
C37 C 0.8480(8) 0.4419(5) 0.4371(4) 0.0418(19) Uani 1 1 d . . . . .
C38 C 1.1107(7) 0.4520(5) 0.0787(4) 0.0332(17) Uani 1 1 d . . . . .
H38 H 1.1945 0.4825 0.0824 0.040 Uiso 1 1 d R U . . .
C39 C 0.9174(8) 0.3610(5) 0.0079(5) 0.048(2) Uani 1 1 d . . . . .
H39A H 0.8974 0.3383 0.0532 0.072 Uiso 1 1 d R U . . .
H39B H 0.8979 0.3111 -0.0275 0.072 Uiso 1 1 d R U . . .
H39C H 0.8706 0.4012 -0.0073 0.072 Uiso 1 1 d R U . . .
C40 C 0.5917(7) 0.7288(6) 0.3272(5) 0.047(2) Uani 1 1 d . . . . .
H40 H 0.5647 0.7750 0.3068 0.057 Uiso 1 1 calc R U . . .
C41 C 0.9087(8) 0.3955(5) 0.3998(4) 0.0424(19) Uani 1 1 d . . . . .
H41 H 0.9165 0.4064 0.3520 0.051 Uiso 1 1 calc R U . . .
C42 C 0.8435(8) 1.0890(5) 0.1935(5) 0.044(2) Uani 1 1 d . . . . .
H42 H 0.7997 1.0339 0.1679 0.053 Uiso 1 1 d R U . . .
C43 C 1.2004(8) 0.2521(5) 0.3146(5) 0.051(2) Uani 1 1 d . . . . .
H43A H 1.1575 0.2587 0.2683 0.076 Uiso 1 1 d R U . . .
H43B H 1.1455 0.2083 0.3396 0.076 Uiso 1 1 d R U . . .
H43C H 1.2694 0.2316 0.3083 0.076 Uiso 1 1 d R U . . .
C44 C 0.8810(9) 1.2517(5) 0.2086(6) 0.056(2) Uani 1 1 d . . . . .
H44A H 0.9337 1.2452 0.2513 0.083 Uiso 1 1 d R U . . .
H44B H 0.8216 1.2788 0.2217 0.083 Uiso 1 1 d R U . . .
H44C H 0.9296 1.2899 0.1773 0.083 Uiso 1 1 d R U . . .
C45 C 0.9505(8) 0.3213(5) 0.5070(4) 0.046(2) Uani 1 1 d . . . . .
H45 H 0.9849 0.2803 0.5304 0.055 Uiso 1 1 calc R U . . .
C46 C 0.9571(8) 0.3336(6) 0.4336(5) 0.049(2) Uani 1 1 d . . . . .
H46 H 0.9942 0.2999 0.4082 0.059 Uiso 1 1 calc R U . . .
C47 C 0.7194(9) 1.1571(6) 0.1117(6) 0.061(3) Uani 1 1 d . . . . .
H47A H 0.6936 1.0976 0.0874 0.092 Uiso 1 1 d R U . . .
H47B H 0.7490 1.2020 0.0786 0.092 Uiso 1 1 d R U . . .
H47C H 0.6508 1.1679 0.1296 0.092 Uiso 1 1 d R U . . .
C48 C 0.5089(8) 0.6565(6) 0.3527(6) 0.059(3) Uani 1 1 d . . . . .
H48 H 0.4264 0.6533 0.3494 0.071 Uiso 1 1 calc R U . . .
C49 C 0.5520(8) 0.5883(6) 0.3836(5) 0.056(2) Uani 1 1 d . . . . .
H49 H 0.4982 0.5401 0.4027 0.067 Uiso 1 1 calc R U . . .
C50 C 1.3227(11) 0.3442(7) 0.4249(6) 0.078(3) Uani 1 1 d . . . . .
H50A H 1.3316 0.4000 0.4518 0.117 Uiso 1 1 d R U . . .
H50B H 1.4022 0.3424 0.4166 0.117 Uiso 1 1 d R U . . .
H50C H 1.2864 0.2936 0.4517 0.117 Uiso 1 1 d R U . . .
C51 C 1.0738(16) 0.9673(10) 0.4274(8) 0.148(7) Uani 1 1 d D U . . .
H51 H 1.0471 0.9048 0.4164 0.178 Uiso 1 1 d R U . . .
C52 C 1.1293(7) 1.0993(5) 0.1057(4) 0.0334(17) Uani 1 1 d . . . . .
H52 H 1.1380 1.0898 0.1546 0.040 Uiso 1 1 calc R U . . .
C53 C 1.194(2) 0.9279(16) 0.5356(17) 0.45(3) Uani 1 1 d D U . . .
H53A H 1.1218 0.8787 0.5400 0.675 Uiso 1 1 d R U . . .
H53B H 1.2299 0.9591 0.5820 0.675 Uiso 1 1 d R U . . .
H53C H 1.2528 0.9043 0.5172 0.675 Uiso 1 1 d R U . . .
C54 C 1.2090(19) 1.0953(7) 0.5067(9) 0.214(14) Uani 1 1 d D U . . .
H54A H 1.2432 1.1241 0.4665 0.320 Uiso 1 1 d R U . . .
H54B H 1.2734 1.1042 0.5473 0.320 Uiso 1 1 d R U . . .
H54C H 1.1480 1.1215 0.5187 0.320 Uiso 1 1 d R U . . .
C55 C 0.5947(12) 0.3609(8) 0.0209(8) 0.092(4) Uani 1 1 d . . . . .
H55 H 0.6490 0.3372 0.0496 0.110 Uiso 1 1 d R U . . .
C56 C 0.3806(13) 0.3531(11) -0.0171(10) 0.128(6) Uani 1 1 d . . . . .
H56A H 0.4136 0.4147 -0.0295 0.192 Uiso 1 1 d R U . . .
H56B H 0.3181 0.3496 0.0122 0.192 Uiso 1 1 d R U . . .
H56C H 0.3454 0.3143 -0.0603 0.192 Uiso 1 1 d R U . . .
C57 C 0.4308(11) 0.2427(8) 0.0603(7) 0.084(4) Uani 1 1 d . . . . .
H57A H 0.3840 0.1927 0.0265 0.126 Uiso 1 1 d R U . . .
H57B H 0.3795 0.2532 0.0934 0.126 Uiso 1 1 d R U . . .
H57C H 0.5000 0.2286 0.0865 0.126 Uiso 1 1 d R U . . .
C58 C 0.526(3) 0.0659(11) 0.4611(10) 0.66(7) Uani 1 1 d D U . . .
H58 H 0.5073 0.0581 0.4111 0.794 Uiso 1 1 d R U . . .
C59 C 0.582(2) 0.2311(10) 0.4536(10) 0.175(9) Uani 1 1 d D . . . .
H59A H 0.6509 0.2435 0.4280 0.263 Uiso 1 1 d R U . . .
H59B H 0.5914 0.2828 0.4856 0.263 Uiso 1 1 d R U . . .
H59C H 0.5072 0.2193 0.4199 0.263 Uiso 1 1 d R U . . .
C60 C 0.678(3) 0.1617(18) 0.5592(10) 0.45(3) Uani 1 1 d D U . . .
H60A H 0.6456 0.1234 0.5958 0.681 Uiso 1 1 d R U . . .
H60B H 0.7080 0.2239 0.5783 0.681 Uiso 1 1 d R U . . .
H60C H 0.7434 0.1442 0.5436 0.681 Uiso 1 1 d R U . . .
Mn1 Mn 1.10289(9) 0.53240(6) 0.23386(5) 0.0249(3) Uani 1 1 d . . . . .
Mn2 Mn 1.02230(9) 0.74753(6) 0.24350(5) 0.0218(3) Uani 1 1 d . . . . .
Mn3 Mn 0.95985(10) 0.96239(7) 0.27100(6) 0.0294(3) Uani 1 1 d . . . . .
N1 N 0.8175(6) 1.1629(4) 0.1717(4) 0.0443(17) Uani 1 1 d . . . . .
N2 N 1.0506(6) 0.4111(4) 0.0163(3) 0.0350(14) Uani 1 1 d . . . . .
N3 N 1.2439(6) 0.3390(4) 0.3561(4) 0.0413(16) Uani 1 1 d . . . . .
N4 N 0.4888(5) 0.2690(4) 0.2473(3) 0.0337(14) Uani 1 1 d . . . . .
N5 N 0.5665(5) 0.2267(4) 0.2542(3) 0.0343(14) Uani 1 1 d . . . . .
N6 N 0.7095(6) 0.5206(4) 0.4212(3) 0.0394(16) Uani 1 1 d . . . . .
N7 N 0.8028(7) 0.5081(4) 0.3990(4) 0.0439(17) Uani 1 1 d . . . . .
N8 N 1.3023(5) 0.9679(4) 0.0582(3) 0.0295(13) Uani 1 1 d . . . . .
N9 N 1.2214(5) 0.9837(4) 0.0897(3) 0.0284(13) Uani 1 1 d . . . . .
N10 N 1.1559(14) 0.9960(7) 0.4899(7) 0.131(5) Uani 1 1 d D U . . .
N11 N 0.4750(7) 0.3253(5) 0.0210(4) 0.0536(19) Uani 1 1 d . . . . .
N12 N 0.5791(19) 0.1499(13) 0.4960(8) 0.264(13) Uani 1 1 d D U . . .
O1 O 1.2813(4) 0.6158(3) 0.2012(3) 0.0319(11) Uani 1 1 d . . . . .
O2 O 1.1306(4) 0.6758(3) 0.1882(2) 0.0249(10) Uani 1 1 d . . . . .
O3 O 0.8457(5) 0.4138(3) 0.6576(3) 0.0349(12) Uani 1 1 d . . . . .
O4 O 0.9341(5) 0.3035(3) 0.6534(3) 0.0355(12) Uani 1 1 d . . . . .
O5 O 0.8675(4) 0.6306(3) 0.2143(3) 0.0287(11) Uani 1 1 d . . . . .
O6 O 0.9122(4) 0.5002(3) 0.2332(2) 0.0281(10) Uani 1 1 d . . . . .
O7 O 0.1845(4) -0.1380(3) 0.2719(3) 0.0313(11) Uani 1 1 d . . . . .
O8 O 0.1452(4) -0.0056(3) 0.2601(3) 0.0330(11) Uani 1 1 d . . . . .
O9 O 1.0294(4) 1.1963(3) -0.1422(2) 0.0293(11) Uani 1 1 d . . . . .
O10 O 1.1068(5) 1.0829(3) -0.1611(3) 0.0344(12) Uani 1 1 d . . . . .
O11 O 0.9130(4) 0.8146(3) 0.3016(2) 0.0271(10) Uani 1 1 d . . . . .
O12 O 0.7738(5) 0.8858(3) 0.2968(3) 0.0398(13) Uani 1 1 d . . . . .
O13 O 0.9211(5) 1.0884(3) 0.2453(3) 0.0463(14) Uani 1 1 d . . . . .
O14 O 1.0607(5) 0.4519(3) 0.1324(3) 0.0374(12) Uani 1 1 d . . . . .
O15 O 1.1504(5) 0.4125(3) 0.2745(3) 0.0386(13) Uani 1 1 d . . . . .
O16 O 1.0294(9) 1.0157(5) 0.3838(4) 0.087(3) Uani 1 1 d D . . . .
O17 O 0.6373(9) 0.4257(6) -0.0162(6) 0.110(3) Uani 1 1 d . . . . .
O18 O 0.5000 0.0000 0.5000 0.35(2) Uani 1 2 d DS U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.243(7) . ?
C1 O2 1.270(8) . ?
C1 C6 1.503(8) . ?
C1 Mn1 2.635(6) . ?
C2 O12 1.251(8) . ?
C2 O11 1.279(8) . ?
C2 C28 1.499(9) . ?
C2 Mn3 2.613(7) . ?
C3 C7 1.370(9) . ?
C3 C35 1.393(9) . ?
C3 C4 1.511(9) . ?
C4 O5 1.260(7) . ?
C4 O6 1.269(8) . ?
C5 O7 1.248(8) . ?
C5 O8 1.257(8) . ?
C5 C20 1.522(9) . ?
C6 C9 1.395(8) . ?
C6 C27 1.393(9) . ?
C7 C10 1.403(9) . ?
C7 H7 0.9300 . ?
C8 C20 1.380(9) . ?
C8 C13 1.393(9) . ?
C8 H8 0.9300 . ?
C9 C16 1.392(9) . ?
C9 H9 0.9300 . ?
C10 C30 1.382(9) . ?
C10 N4 1.433(8) . ?
C11 O9 1.254(8) . ?
C11 O10 1.253(8) . ?
C11 C14 1.519(9) . ?
C12 C36 1.376(10) . ?
C12 C28 1.397(9) . ?
C12 H12 0.9300 . ?
C13 C24 1.398(9) . ?
C13 N5 1.431(8) . ?
C14 C17 1.379(9) . ?
C14 C29 1.384(10) . ?
C15 O4 1.251(8) . ?
C15 O3 1.257(9) . ?
C15 C34 1.534(10) . ?
C16 C21 1.379(10) . ?
C16 N8 1.441(8) . ?
C17 C19 1.396(9) . ?
C17 H17 0.9300 . ?
C18 C26 1.372(10) . ?
C18 C20 1.382(9) . ?
C18 H18 0.9300 . ?
C19 C52 1.376(10) . ?
C19 N9 1.418(8) . ?
C21 C31 1.390(10) . ?
C21 H21 0.9300 . ?
C22 C29 1.382(10) . ?
C22 C52 1.396(9) . ?
C22 H22 0.9300 . ?
C23 C35 1.383(10) . ?
C23 C30 1.391(10) . ?
C23 H23 0.9300 . ?
C24 C26 1.382(10) . ?
C24 H24 0.9300 . ?
C25 O15 1.229(9) . ?
C25 N3 1.331(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C31 1.376(9) . ?
C27 H27 0.9300 . ?
C28 C40 1.385(11) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 N2 1.464(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.379(10) . ?
C33 C37 1.391(11) . ?
C33 H33 0.9300 . ?
C34 C45 1.392(11) . ?
C35 H35 0.9300 . ?
C36 C49 1.380(11) . ?
C36 N6 1.427(9) . ?
C37 C41 1.387(12) . ?
C37 N7 1.439(9) . ?
C38 O14 1.234(9) . ?
C38 N2 1.313(9) . ?
C38 H38 0.9300 . ?
C39 N2 1.479(10) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C48 1.379(11) . ?
C40 H40 0.9300 . ?
C41 C46 1.369(11) . ?
C41 H41 0.9300 . ?
C42 O13 1.224(10) . ?
C42 N1 1.324(10) . ?
C42 H42 0.9300 . ?
C43 N3 1.451(11) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N1 1.452(11) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.407(11) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 N1 1.457(12) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.398(11) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 N3 1.454(12) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 O16 1.277(9) . ?
C51 N10 1.369(9) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 N10 1.498(9) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 N10 1.480(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 O17 1.250(13) . ?
C55 N11 1.322(14) . ?
C55 H55 0.9300 . ?
C56 N11 1.396(14) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 N11 1.481(12) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 O18 1.255(10) . ?
C58 N12 1.364(10) . ?
C58 H58 0.9300 . ?
C59 N12 1.495(9) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 N12 1.485(10) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
Mn1 O6 2.100(5) . ?
Mn1 O3 2.119(5) 2_766 ?
Mn1 O14 2.166(5) . ?
Mn1 O15 2.207(5) . ?
Mn1 O1 2.252(5) . ?
Mn1 O2 2.343(4) . ?
Mn2 O5 2.118(5) . ?
Mn2 O7 2.142(5) 1_665 ?
Mn2 O4 2.158(4) 2_766 ?
Mn2 O9 2.188(4) 2_775 ?
Mn2 O11 2.236(5) . ?
Mn2 O2 2.243(4) . ?
Mn3 O8 2.085(5) 1_665 ?
Mn3 O10 2.123(5) 2_775 ?
Mn3 O13 2.174(5) . ?
Mn3 O16 2.203(8) . ?
Mn3 O12 2.244(5) . ?
Mn3 O11 2.289(4) . ?
N4 N5 1.252(8) . ?
N6 N7 1.273(9) . ?
N8 N9 1.255(8) . ?
O3 Mn1 2.119(5) 2_766 ?
O4 Mn2 2.158(4) 2_766 ?
O7 Mn2 2.142(5) 1_445 ?
O8 Mn3 2.085(5) 1_445 ?
O9 Mn2 2.188(4) 2_775 ?
O10 Mn3 2.123(5) 2_775 ?
O18 C58 1.255(10) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 121.2(5) . . ?
O1 C1 C6 119.2(6) . . ?
O2 C1 C6 119.5(5) . . ?
O1 C1 Mn1 58.6(3) . . ?
O2 C1 Mn1 62.7(3) . . ?
C6 C1 Mn1 176.1(5) . . ?
O12 C2 O11 120.3(6) . . ?
O12 C2 C28 119.5(6) . . ?
O11 C2 C28 120.0(6) . . ?
O12 C2 Mn3 59.1(3) . . ?
O11 C2 Mn3 61.2(3) . . ?
C28 C2 Mn3 176.9(5) . . ?
C7 C3 C35 120.0(6) . . ?
C7 C3 C4 119.7(6) . . ?
C35 C3 C4 120.3(6) . . ?
O5 C4 O6 125.4(6) . . ?
O5 C4 C3 116.8(6) . . ?
O6 C4 C3 117.9(5) . . ?
O7 C5 O8 126.1(6) . . ?
O7 C5 C20 117.3(6) . . ?
O8 C5 C20 116.6(6) . . ?
C9 C6 C27 119.3(6) . . ?
C9 C6 C1 120.5(6) . . ?
C27 C6 C1 120.1(5) . . ?
C3 C7 C10 120.0(6) . . ?
C3 C7 H7 120.0 . . ?
C10 C7 H7 120.0 . . ?
C20 C8 C13 119.2(6) . . ?
C20 C8 H8 120.4 . . ?
C13 C8 H8 120.4 . . ?
C16 C9 C6 119.5(6) . . ?
C16 C9 H9 120.2 . . ?
C6 C9 H9 120.2 . . ?
C30 C10 C7 119.6(6) . . ?
C30 C10 N4 115.9(6) . . ?
C7 C10 N4 124.5(6) . . ?
O9 C11 O10 126.3(6) . . ?
O9 C11 C14 117.6(6) . . ?
O10 C11 C14 116.1(5) . . ?
C36 C12 C28 118.8(7) . . ?
C36 C12 H12 120.6 . . ?
C28 C12 H12 120.6 . . ?
C8 C13 C24 120.4(6) . . ?
C8 C13 N5 123.9(6) . . ?
C24 C13 N5 115.8(6) . . ?
C17 C14 C29 119.1(6) . . ?
C17 C14 C11 120.6(6) . . ?
C29 C14 C11 120.2(6) . . ?
O4 C15 O3 126.4(7) . . ?
O4 C15 C34 115.4(7) . . ?
O3 C15 C34 118.1(6) . . ?
C21 C16 C9 120.8(6) . . ?
C21 C16 N8 117.3(6) . . ?
C9 C16 N8 121.9(6) . . ?
C14 C17 C19 120.2(7) . . ?
C14 C17 H17 119.9 . . ?
C19 C17 H17 119.9 . . ?
C26 C18 C20 120.2(6) . . ?
C26 C18 H18 119.9 . . ?
C20 C18 H18 119.9 . . ?
C52 C19 C17 120.4(6) . . ?
C52 C19 N9 116.1(6) . . ?
C17 C19 N9 123.4(6) . . ?
C8 C20 C18 120.5(6) . . ?
C8 C20 C5 119.3(6) . . ?
C18 C20 C5 120.2(6) . . ?
C16 C21 C31 119.3(6) . . ?
C16 C21 H21 120.3 . . ?
C31 C21 H21 120.3 . . ?
C29 C22 C52 119.4(7) . . ?
C29 C22 H22 120.3 . . ?
C52 C22 H22 120.3 . . ?
C35 C23 C30 119.1(7) . . ?
C35 C23 H23 120.4 . . ?
C30 C23 H23 120.4 . . ?
C26 C24 C13 119.1(7) . . ?
C26 C24 H24 120.5 . . ?
C13 C24 H24 120.5 . . ?
O15 C25 N3 124.4(7) . . ?
O15 C25 H25 117.8 . . ?
N3 C25 H25 117.8 . . ?
C18 C26 C24 120.6(6) . . ?
C18 C26 H26 119.7 . . ?
C24 C26 H26 119.7 . . ?
C31 C27 C6 120.4(6) . . ?
C31 C27 H27 119.8 . . ?
C6 C27 H27 119.8 . . ?
C40 C28 C12 120.3(6) . . ?
C40 C28 C2 119.8(6) . . ?
C12 C28 C2 119.9(6) . . ?
C22 C29 C14 121.3(6) . . ?
C22 C29 H29 119.4 . . ?
C14 C29 H29 119.4 . . ?
C10 C30 C23 120.6(7) . . ?
C10 C30 H30 119.7 . . ?
C23 C30 H30 119.7 . . ?
C27 C31 C21 120.5(7) . . ?
C27 C31 H31 119.8 . . ?
C21 C31 H31 119.8 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C37 119.4(8) . . ?
C34 C33 H33 120.3 . . ?
C37 C33 H33 120.3 . . ?
C33 C34 C45 119.6(7) . . ?
C33 C34 C15 118.7(7) . . ?
C45 C34 C15 121.6(6) . . ?
C23 C35 C3 120.7(6) . . ?
C23 C35 H35 119.6 . . ?
C3 C35 H35 119.6 . . ?
C12 C36 C49 120.9(7) . . ?
C12 C36 N6 122.6(7) . . ?
C49 C36 N6 116.4(7) . . ?
C41 C37 C33 121.2(7) . . ?
C41 C37 N7 116.7(7) . . ?
C33 C37 N7 121.8(7) . . ?
O14 C38 N2 122.9(7) . . ?
O14 C38 H38 118.6 . . ?
N2 C38 H38 118.5 . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.4 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C48 C40 C28 121.0(7) . . ?
C48 C40 H40 119.5 . . ?
C28 C40 H40 119.5 . . ?
C46 C41 C37 119.7(7) . . ?
C46 C41 H41 120.2 . . ?
C37 C41 H41 120.2 . . ?
O13 C42 N1 124.3(8) . . ?
O13 C42 H42 117.9 . . ?
N1 C42 H42 117.8 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 C44 H44A 109.5 . . ?
N1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N1 C44 H44C 109.4 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C34 C45 C46 120.4(7) . . ?
C34 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 119.6(8) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
N1 C47 H47A 109.5 . . ?
N1 C47 H47B 109.6 . . ?
H47A C47 H47B 109.5 . . ?
N1 C47 H47C 109.4 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 C49 118.4(8) . . ?
C40 C48 H48 120.8 . . ?
C49 C48 H48 120.8 . . ?
C36 C49 C48 120.7(7) . . ?
C36 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
N3 C50 H50A 109.6 . . ?
N3 C50 H50B 109.3 . . ?
H50A C50 H50B 109.5 . . ?
N3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O16 C51 N10 127.8(13) . . ?
O16 C51 H51 117.1 . . ?
N10 C51 H51 115.1 . . ?
C19 C52 C22 119.6(7) . . ?
C19 C52 H52 120.2 . . ?
C22 C52 H52 120.2 . . ?
N10 C53 H53A 108.5 . . ?
N10 C53 H53B 105.9 . . ?
H53A C53 H53B 109.5 . . ?
N10 C53 H53C 113.9 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N10 C54 H54A 110.2 . . ?
N10 C54 H54B 106.9 . . ?
H54A C54 H54B 109.5 . . ?
N10 C54 H54C 111.3 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O17 C55 N11 122.2(13) . . ?
O17 C55 H55 118.9 . . ?
N11 C55 H55 118.9 . . ?
N11 C56 H56A 109.3 . . ?
N11 C56 H56B 109.4 . . ?
H56A C56 H56B 109.5 . . ?
N11 C56 H56C 109.6 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N11 C57 H57A 109.4 . . ?
N11 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N11 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O18 C58 N12 116.5(16) . . ?
O18 C58 H58 121.6 . . ?
N12 C58 H58 121.8 . . ?
N12 C59 H59A 108.7 . . ?
N12 C59 H59B 109.7 . . ?
H59A C59 H59B 109.5 . . ?
N12 C59 H59C 110.0 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N12 C60 H60A 109.5 . . ?
N12 C60 H60B 110.9 . . ?
H60A C60 H60B 109.5 . . ?
N12 C60 H60C 108.0 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O6 Mn1 O3 95.5(2) . 2_766 ?
O6 Mn1 O14 87.7(2) . . ?
O3 Mn1 O14 167.35(19) 2_766 . ?
O6 Mn1 O15 104.80(18) . . ?
O3 Mn1 O15 85.41(19) 2_766 . ?
O14 Mn1 O15 81.9(2) . . ?
O6 Mn1 O1 152.38(16) . . ?
O3 Mn1 O1 93.7(2) 2_766 . ?
O14 Mn1 O1 88.94(19) . . ?
O15 Mn1 O1 101.85(18) . . ?
O6 Mn1 O2 96.55(16) . . ?
O3 Mn1 O2 93.45(17) 2_766 . ?
O14 Mn1 O2 98.36(17) . . ?
O15 Mn1 O2 158.64(18) . . ?
O1 Mn1 O2 56.89(15) . . ?
O6 Mn1 C1 125.00(18) . . ?
O3 Mn1 C1 94.1(2) 2_766 . ?
O14 Mn1 C1 94.0(2) . . ?
O15 Mn1 C1 129.9(2) . . ?
O1 Mn1 C1 28.09(17) . . ?
O2 Mn1 C1 28.80(17) . . ?
O5 Mn2 O7 177.19(18) . 1_665 ?
O5 Mn2 O4 90.97(19) . 2_766 ?
O7 Mn2 O4 88.44(19) 1_665 2_766 ?
O5 Mn2 O9 89.03(17) . 2_775 ?
O7 Mn2 O9 91.74(17) 1_665 2_775 ?
O4 Mn2 O9 176.26(19) 2_766 2_775 ?
O5 Mn2 O11 91.48(18) . . ?
O7 Mn2 O11 91.19(18) 1_665 . ?
O4 Mn2 O11 84.47(18) 2_766 . ?
O9 Mn2 O11 91.79(17) 2_775 . ?
O5 Mn2 O2 87.43(17) . . ?
O7 Mn2 O2 89.87(18) 1_665 . ?
O4 Mn2 O2 93.58(17) 2_766 . ?
O9 Mn2 O2 90.16(17) 2_775 . ?
O11 Mn2 O2 177.75(15) . . ?
O8 Mn3 O10 94.6(2) 1_665 2_775 ?
O8 Mn3 O13 101.8(2) 1_665 . ?
O10 Mn3 O13 87.2(2) 2_775 . ?
O8 Mn3 O16 85.3(3) 1_665 . ?
O10 Mn3 O16 177.4(2) 2_775 . ?
O13 Mn3 O16 90.3(3) . . ?
O8 Mn3 O12 160.54(17) 1_665 . ?
O10 Mn3 O12 88.7(2) 2_775 . ?
O13 Mn3 O12 97.51(19) . . ?
O16 Mn3 O12 92.3(3) . . ?
O8 Mn3 O11 102.87(17) 1_665 . ?
O10 Mn3 O11 90.07(17) 2_775 . ?
O13 Mn3 O11 155.3(2) . . ?
O16 Mn3 O11 92.5(2) . . ?
O12 Mn3 O11 57.88(16) . . ?
O8 Mn3 C2 132.2(2) 1_665 . ?
O10 Mn3 C2 88.9(2) 2_775 . ?
O13 Mn3 C2 126.0(2) . . ?
O16 Mn3 C2 93.1(2) . . ?
O12 Mn3 C2 28.6(2) . . ?
O11 Mn3 C2 29.31(19) . . ?
C42 N1 C44 121.5(8) . . ?
C42 N1 C47 120.8(8) . . ?
C44 N1 C47 117.5(7) . . ?
C38 N2 C32 122.9(7) . . ?
C38 N2 C39 120.4(7) . . ?
C32 N2 C39 116.6(7) . . ?
C25 N3 C50 121.0(8) . . ?
C25 N3 C43 122.0(7) . . ?
C50 N3 C43 117.1(7) . . ?
N5 N4 C10 113.9(6) . . ?
N4 N5 C13 114.3(6) . . ?
N7 N6 C36 111.9(6) . . ?
N6 N7 C37 113.6(6) . . ?
N9 N8 C16 112.8(5) . . ?
N8 N9 C19 114.9(5) . . ?
C51 N10 C54 117.2(9) . . ?
C51 N10 C53 119.9(10) . . ?
C54 N10 C53 122.8(14) . . ?
C55 N11 C56 126.9(10) . . ?
C55 N11 C57 119.0(9) . . ?
C56 N11 C57 113.9(9) . . ?
C58 N12 C60 119.0(11) . . ?
C58 N12 C59 117.9(10) . . ?
C60 N12 C59 117.1(18) . . ?
C1 O1 Mn1 93.4(4) . . ?
C1 O2 Mn2 141.8(4) . . ?
C1 O2 Mn1 88.5(3) . . ?
Mn2 O2 Mn1 108.38(17) . . ?
C15 O3 Mn1 128.0(5) . 2_766 ?
C15 O4 Mn2 141.1(5) . 2_766 ?
C4 O5 Mn2 138.5(4) . . ?
C4 O6 Mn1 132.8(4) . . ?
C5 O7 Mn2 138.0(4) . 1_445 ?
C5 O8 Mn3 130.0(4) . 1_445 ?
C11 O9 Mn2 138.0(5) . 2_775 ?
C11 O10 Mn3 129.7(4) . 2_775 ?
C2 O11 Mn2 144.2(5) . . ?
C2 O11 Mn3 89.5(4) . . ?
Mn2 O11 Mn3 107.32(18) . . ?
C2 O12 Mn3 92.3(4) . . ?
C42 O13 Mn3 119.9(5) . . ?
C38 O14 Mn1 136.1(5) . . ?
C25 O15 Mn1 124.9(5) . . ?
C51 O16 Mn3 118.8(9) . . ?
C58 O18 C58 180(3) 2_656 . ?

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
C7 C3 C4 O5 -172.9(6) . . . . ?
C35 C3 C4 O5 6.2(10) . . . . ?
C7 C3 C4 O6 7.7(9) . . . . ?
C35 C3 C4 O6 -173.2(7) . . . . ?
O1 C1 C6 C9 172.8(6) . . . . ?
O2 C1 C6 C9 -3.9(10) . . . . ?
O1 C1 C6 C27 -5.8(10) . . . . ?
O2 C1 C6 C27 177.5(6) . . . . ?
C35 C3 C7 C10 -0.5(11) . . . . ?
C4 C3 C7 C10 178.6(6) . . . . ?
C27 C6 C9 C16 0.7(10) . . . . ?
C1 C6 C9 C16 -177.9(6) . . . . ?
C3 C7 C10 C30 -1.1(11) . . . . ?
C3 C7 C10 N4 179.0(7) . . . . ?
C20 C8 C13 C24 -1.5(11) . . . . ?
C20 C8 C13 N5 177.9(7) . . . . ?
O9 C11 C14 C17 -177.5(6) . . . . ?
O10 C11 C14 C17 2.4(9) . . . . ?
O9 C11 C14 C29 4.8(9) . . . . ?
O10 C11 C14 C29 -175.3(6) . . . . ?
C6 C9 C16 C21 1.1(11) . . . . ?
C6 C9 C16 N8 179.1(6) . . . . ?
C29 C14 C17 C19 0.4(10) . . . . ?
C11 C14 C17 C19 -177.3(6) . . . . ?
C14 C17 C19 C52 0.8(10) . . . . ?
C14 C17 C19 N9 177.0(6) . . . . ?
C13 C8 C20 C18 0.0(10) . . . . ?
C13 C8 C20 C5 178.7(6) . . . . ?
C26 C18 C20 C8 1.5(11) . . . . ?
C26 C18 C20 C5 -177.2(7) . . . . ?
O7 C5 C20 C8 176.4(6) . . . . ?
O8 C5 C20 C8 -4.2(9) . . . . ?
O7 C5 C20 C18 -4.9(10) . . . . ?
O8 C5 C20 C18 174.5(7) . . . . ?
C9 C16 C21 C31 -3.4(12) . . . . ?
N8 C16 C21 C31 178.5(7) . . . . ?
C8 C13 C24 C26 1.4(12) . . . . ?
N5 C13 C24 C26 -178.0(7) . . . . ?
C20 C18 C26 C24 -1.5(12) . . . . ?
C13 C24 C26 C18 0.1(12) . . . . ?
C9 C6 C27 C31 -0.1(11) . . . . ?
C1 C6 C27 C31 178.5(7) . . . . ?
C36 C12 C28 C40 -1.2(11) . . . . ?
C36 C12 C28 C2 176.9(7) . . . . ?
O12 C2 C28 C40 14.5(11) . . . . ?
O11 C2 C28 C40 -170.3(7) . . . . ?
O12 C2 C28 C12 -163.7(7) . . . . ?
O11 C2 C28 C12 11.6(10) . . . . ?
C52 C22 C29 C14 -0.2(11) . . . . ?
C17 C14 C29 C22 -0.7(11) . . . . ?
C11 C14 C29 C22 177.0(7) . . . . ?
C7 C10 C30 C23 2.0(13) . . . . ?
N4 C10 C30 C23 -178.1(7) . . . . ?
C35 C23 C30 C10 -1.2(13) . . . . ?
C6 C27 C31 C21 -2.2(12) . . . . ?
C16 C21 C31 C27 4.0(13) . . . . ?
C37 C33 C34 C45 0.7(12) . . . . ?
C37 C33 C34 C15 178.0(7) . . . . ?
O4 C15 C34 C33 178.3(7) . . . . ?
O3 C15 C34 C33 -3.7(11) . . . . ?
O4 C15 C34 C45 -4.4(11) . . . . ?
O3 C15 C34 C45 173.5(8) . . . . ?
C30 C23 C35 C3 -0.4(13) . . . . ?
C7 C3 C35 C23 1.3(12) . . . . ?
C4 C3 C35 C23 -177.8(7) . . . . ?
C28 C12 C36 C49 -0.7(12) . . . . ?
C28 C12 C36 N6 -175.5(7) . . . . ?
C34 C33 C37 C41 -2.8(12) . . . . ?
C34 C33 C37 N7 -176.4(7) . . . . ?
C12 C28 C40 C48 1.4(13) . . . . ?
C2 C28 C40 C48 -176.7(8) . . . . ?
C33 C37 C41 C46 4.2(13) . . . . ?
N7 C37 C41 C46 178.1(8) . . . . ?
C33 C34 C45 C46 0.0(13) . . . . ?
C15 C34 C45 C46 -177.3(8) . . . . ?
C37 C41 C46 C45 -3.4(13) . . . . ?
C34 C45 C46 C41 1.4(13) . . . . ?
C28 C40 C48 C49 0.4(15) . . . . ?
C12 C36 C49 C48 2.5(14) . . . . ?
N6 C36 C49 C48 177.6(9) . . . . ?
C40 C48 C49 C36 -2.3(16) . . . . ?
C17 C19 C52 C22 -1.7(11) . . . . ?
N9 C19 C52 C22 -178.2(6) . . . . ?
C29 C22 C52 C19 1.4(11) . . . . ?
O13 C42 N1 C44 -0.1(13) . . . . ?
O13 C42 N1 C47 -177.0(8) . . . . ?
O14 C38 N2 C32 176.7(6) . . . . ?
O14 C38 N2 C39 -0.7(10) . . . . ?
O15 C25 N3 C50 178.8(8) . . . . ?
O15 C25 N3 C43 -0.4(12) . . . . ?
C30 C10 N4 N5 171.9(7) . . . . ?
C7 C10 N4 N5 -8.3(11) . . . . ?
C10 N4 N5 C13 -176.9(6) . . . . ?
C8 C13 N5 N4 7.1(11) . . . . ?
C24 C13 N5 N4 -173.6(7) . . . . ?
C12 C36 N6 N7 -29.4(11) . . . . ?
C49 C36 N6 N7 155.6(8) . . . . ?
C36 N6 N7 C37 175.4(7) . . . . ?
C41 C37 N7 N6 152.6(8) . . . . ?
C33 C37 N7 N6 -33.5(11) . . . . ?
C21 C16 N8 N9 -150.7(7) . . . . ?
C9 C16 N8 N9 31.2(9) . . . . ?
C16 N8 N9 C19 -177.4(6) . . . . ?
C52 C19 N9 N8 -150.6(6) . . . . ?
C17 C19 N9 N8 33.0(9) . . . . ?
O16 C51 N10 C54 -6(3) . . . . ?
O16 C51 N10 C53 178(2) . . . . ?
O17 C55 N11 C56 -1(2) . . . . ?
O17 C55 N11 C57 173.7(12) . . . . ?
O18 C58 N12 C60 44(4) . . . . ?
O18 C58 N12 C59 -164(2) . . . . ?
O2 C1 O1 Mn1 0.2(7) . . . . ?
C6 C1 O1 Mn1 -176.4(5) . . . . ?
O1 C1 O2 Mn2 118.3(6) . . . . ?
C6 C1 O2 Mn2 -65.1(9) . . . . ?
Mn1 C1 O2 Mn2 118.5(6) . . . . ?
O1 C1 O2 Mn1 -0.2(6) . . . . ?
C6 C1 O2 Mn1 176.4(5) . . . . ?
O4 C15 O3 Mn1 29.7(11) . . . 2_766 ?
C34 C15 O3 Mn1 -148.1(5) . . . 2_766 ?
O3 C15 O4 Mn2 -2.9(14) . . . 2_766 ?
C34 C15 O4 Mn2 174.9(5) . . . 2_766 ?
O6 C4 O5 Mn2 -25.7(11) . . . . ?
C3 C4 O5 Mn2 154.9(5) . . . . ?
O5 C4 O6 Mn1 -5.8(10) . . . . ?
C3 C4 O6 Mn1 173.6(4) . . . . ?
O8 C5 O7 Mn2 22.8(11) . . . 1_445 ?
C20 C5 O7 Mn2 -157.9(5) . . . 1_445 ?
O7 C5 O8 Mn3 11.3(10) . . . 1_445 ?
C20 C5 O8 Mn3 -168.1(4) . . . 1_445 ?
O10 C11 O9 Mn2 -2.2(11) . . . 2_775 ?
C14 C11 O9 Mn2 177.6(4) . . . 2_775 ?
O9 C11 O10 Mn3 -24.8(10) . . . 2_775 ?
C14 C11 O10 Mn3 155.4(4) . . . 2_775 ?
O12 C2 O11 Mn2 -121.3(7) . . . . ?
C28 C2 O11 Mn2 63.5(10) . . . . ?
Mn3 C2 O11 Mn2 -119.8(6) . . . . ?
O12 C2 O11 Mn3 -1.5(7) . . . . ?
C28 C2 O11 Mn3 -176.7(6) . . . . ?
O11 C2 O12 Mn3 1.5(7) . . . . ?
C28 C2 O12 Mn3 176.8(6) . . . . ?
N1 C42 O13 Mn3 -176.8(6) . . . . ?
N2 C38 O14 Mn1 -161.0(5) . . . . ?
N3 C25 O15 Mn1 -179.3(5) . . . . ?
N10 C51 O16 Mn3 156.5(16) . . . . ?

_refine_diff_density_max         1.943
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.142

