# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_CCDC1888017
_database_code_depnum_ccdc_archive 'CCDC 1888017'
loop_
_audit_author_name
_audit_author_address
'Zilu Chen' 'Guangxi Normal University'
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2021-11-08 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         
'C66 H56 Mn6 N12 Na3 O38, (H O), 2(C2 H6 O), 6(H2 O)'
_chemical_formula_sum            'C70 H81 Mn6 N12 Na3 O47'
_chemical_formula_weight         2241.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.9618(10)
_cell_length_b                   16.9618(10)
_cell_length_c                   28.201(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7026.6(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.40

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             3432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.900
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23530
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.002
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_full        25.007
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             2710
_reflns_number_gt                2450
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0518P)²+16.3274P] 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         2710
_refine_ls_number_parameters     225
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.099
_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
Mn1 Mn 0.62940(2) 0.41986(2) 0.05694(2) 0.01602(13) Uani 1 1 d . . . . .
Na1 Na 0.5000 0.5000 0.0000 0.0237(3) Uani 1 2 d S . P . .
O1 O 0.6667 0.3333 0.04660(8) 0.0161(5) Uani 1 3 d S T P . .
H1 H 0.6667 0.3333 0.0162 0.019 Uiso 1 3 d R U P . .
O2 O 0.60656(14) 0.62649(14) 0.20324(6) 0.0451(5) Uani 1 1 d . . . . .
O3 O 0.58874(10) 0.50517(10) 0.06952(5) 0.0221(3) Uani 1 1 d . . . . .
N1 N 0.58823(12) 0.54311(12) 0.11141(6) 0.0232(4) Uani 1 1 d . . . . .
O4 O 0.79637(10) 0.46595(10) 0.10780(5) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.72556(11) 0.47853(11) 0.10764(6) 0.0191(4) Uani 1 1 d . . . . .
C1 C 0.65355(16) 0.59492(16) 0.18979(8) 0.0298(5) Uani 1 1 d . . . . .
C2 C 0.64481(15) 0.54767(14) 0.14346(7) 0.0235(4) Uani 1 1 d . . . . .
C3 C 0.71524(14) 0.52239(14) 0.14264(7) 0.0209(4) Uani 1 1 d . . . . .
C4 C 0.76728(15) 0.55397(14) 0.18681(8) 0.0247(5) Uani 1 1 d . . . . .
C5 C 0.84075(16) 0.54674(17) 0.20289(9) 0.0328(5) Uani 1 1 d . . . . .
H5 H 0.8671 0.5195 0.1840 0.039 Uiso 1 1 calc R U . . .
C6 C 0.87423(18) 0.58094(19) 0.24770(10) 0.0421(6) Uani 1 1 d . . . . .
H6 H 0.9239 0.5759 0.2597 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8379(2) 0.62217(19) 0.27559(10) 0.0445(7) Uani 1 1 d . . . . .
H7 H 0.8629 0.6447 0.3061 0.053 Uiso 1 1 calc R U . . .
C8 C 0.76572(18) 0.63083(18) 0.25939(9) 0.0385(6) Uani 1 1 d . . . . .
H8 H 0.7412 0.6601 0.2781 0.046 Uiso 1 1 calc R U . . .
C9 C 0.72996(16) 0.59560(15) 0.21505(8) 0.0289(5) Uani 1 1 d . . . . .
O5 O 0.53868(9) 0.37605(9) 0.00439(5) 0.0214(3) Uani 1 1 d . . . . .
O6 O 0.49349(9) 0.22720(9) 0.00387(5) 0.0213(3) Uani 1 1 d . . . . .
C10 C 0.49341(14) 0.29554(14) -0.01232(8) 0.0233(4) Uani 1 1 d . . . . .
C11 C 0.4346(3) 0.2838(2) -0.05380(14) 0.0751(13) Uani 1 1 d . . . . .
H11A H 0.3866 0.2199 -0.0562 0.113 Uiso 1 1 calc R U . . .
H11B H 0.4715 0.3017 -0.0828 0.113 Uiso 1 1 calc R U . . .
H11C H 0.4070 0.3221 -0.0498 0.113 Uiso 1 1 calc R U . . .
O7 O 0.35921(12) 0.41200(12) 0.03490(6) 0.0387(4) Uani 1 1 d . . . . .
H71 H 0.3446 0.3971 0.0636 0.058 Uiso 1 1 d R U . . .
H72 H 0.3294 0.4360 0.0235 0.058 Uiso 1 1 d R U . . .
O8 O 0.5292(3) 0.7497(2) 0.19081(17) 0.1334(16) Uani 1 1 d . . . . .
H81 H 0.5848 0.7748 0.1827 0.200 Uiso 1 1 d R U . . .
H82 H 0.5045 0.7792 0.1798 0.200 Uiso 1 1 d R U . . .
O9 O 0.6667 0.3333 -0.0749(3) 0.175(4) Uani 1 3 d DS T P . .
C12 C 0.6667 0.3333 -0.1244(4) 0.146(5) Uani 1 3 d DS T P . .
C13 C 0.5809(5) 0.2924(5) -0.1443(3) 0.0348(16) Uani 0.3333 1 d D . P . .
O11 O 0.735(2) 0.3587(17) 0.3091(9) 0.167(15) Uani 0.1667 1 d . . P . .
H11 H 0.6954 0.3484 0.3312 0.250 Uiso 0.1667 1 d R 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
Mn1 O1 1.8884(5) . ?
Mn1 O3 1.9219(14) . ?
Mn1 O5 1.9932(14) . ?
Mn1 N2 2.0179(17) . ?
Mn1 O4 2.1261(14) 2_655 ?
Mn1 O6 2.2205(14) 3_665 ?
Mn1 Mn1 3.2315(5) 3_665 ?
Mn1 Mn1 3.2315(5) 2_655 ?
Mn1 Na1 3.4969(3) . ?
Na1 O7 2.3098(17) . ?
Na1 O7 2.3098(17) 10_665 ?
Na1 O3 2.4463(14) . ?
Na1 O3 2.4464(14) 10_665 ?
Na1 O5 2.4990(14) 10_665 ?
Na1 O5 2.4991(14) . ?
Na1 Mn1 3.4969(3) 10_665 ?
Na1 H72 2.6180 . ?
O1 Mn1 1.8884(5) 3_665 ?
O1 Mn1 1.8884(5) 2_655 ?
O1 H1 0.8576 . ?
O2 C1 1.222(3) . ?
O3 N1 1.347(2) . ?
N1 C2 1.292(3) . ?
O4 N2 1.321(2) . ?
O4 Mn1 2.1261(14) 3_665 ?
N2 C3 1.299(3) . ?
C1 C9 1.474(3) . ?
C1 C2 1.501(3) . ?
C2 C3 1.457(3) . ?
C3 C4 1.465(3) . ?
C4 C5 1.388(3) . ?
C4 C9 1.407(3) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
O5 C10 1.276(3) . ?
O6 C10 1.247(3) . ?
O6 Mn1 2.2205(14) 2_655 ?
C10 C11 1.485(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O7 H71 0.8458 . ?
O7 H72 0.8545 . ?
O8 H81 0.8488 . ?
O8 H82 0.8542 . ?
O9 C12 1.396(8) . ?
C12 C13 1.379(6) 2_655 ?
C12 C13 1.379(6) 3_665 ?
C12 C13 1.379(6) . ?
C13 C13 1.784(12) 17_554 ?
C13 C13 1.785(12) 18_544 ?
O11 O11 1.70(3) 17 ?
O11 O11 1.70(3) 18_545 ?
O11 O11 1.75(5) 2_655 ?
O11 O11 1.75(5) 3_665 ?
O11 H11 0.8629 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O3 177.79(7) . . ?
O1 Mn1 O5 95.25(7) . . ?
O3 Mn1 O5 85.24(6) . . ?
O1 Mn1 N2 89.47(7) . . ?
O3 Mn1 N2 90.22(6) . . ?
O5 Mn1 N2 173.55(6) . . ?
O1 Mn1 O4 88.88(6) . 2_655 ?
O3 Mn1 O4 88.94(6) . 2_655 ?
O5 Mn1 O4 93.75(6) . 2_655 ?
N2 Mn1 O4 90.74(6) . 2_655 ?
O1 Mn1 O6 86.83(6) . 3_665 ?
O3 Mn1 O6 95.34(6) . 3_665 ?
O5 Mn1 O6 87.52(6) . 3_665 ?
N2 Mn1 O6 88.35(6) . 3_665 ?
O4 Mn1 O6 175.62(5) 2_655 3_665 ?
O1 Mn1 Mn1 31.171(18) . 3_665 ?
O3 Mn1 Mn1 149.62(5) . 3_665 ?
O5 Mn1 Mn1 119.90(4) . 3_665 ?
N2 Mn1 Mn1 63.14(5) . 3_665 ?
O4 Mn1 Mn1 104.79(4) 2_655 3_665 ?
O6 Mn1 Mn1 71.00(4) 3_665 3_665 ?
O1 Mn1 Mn1 31.170(18) . 2_655 ?
O3 Mn1 Mn1 147.05(5) . 2_655 ?
O5 Mn1 Mn1 82.14(4) . 2_655 ?
N2 Mn1 Mn1 104.09(5) . 2_655 ?
O4 Mn1 Mn1 61.82(4) 2_655 2_655 ?
O6 Mn1 Mn1 114.29(4) 3_665 2_655 ?
Mn1 Mn1 Mn1 60.0 3_665 2_655 ?
O1 Mn1 Na1 138.61(6) . . ?
O3 Mn1 Na1 42.33(4) . . ?
O5 Mn1 Na1 44.42(4) . . ?
N2 Mn1 Na1 130.04(5) . . ?
O4 Mn1 Na1 100.70(4) 2_655 . ?
O6 Mn1 Na1 83.13(4) 3_665 . ?
Mn1 Mn1 Na1 151.231(7) 3_665 . ?
Mn1 Mn1 Na1 124.267(11) 2_655 . ?
O7 Na1 O7 180.0 . 10_665 ?
O7 Na1 O3 95.77(5) . . ?
O7 Na1 O3 84.24(5) 10_665 . ?
O7 Na1 O3 84.24(5) . 10_665 ?
O7 Na1 O3 95.76(5) 10_665 10_665 ?
O3 Na1 O3 180.0 . 10_665 ?
O7 Na1 O5 86.75(5) . 10_665 ?
O7 Na1 O5 93.25(5) 10_665 10_665 ?
O3 Na1 O5 115.17(5) . 10_665 ?
O3 Na1 O5 64.83(5) 10_665 10_665 ?
O7 Na1 O5 93.25(5) . . ?
O7 Na1 O5 86.75(5) 10_665 . ?
O3 Na1 O5 64.84(5) . . ?
O3 Na1 O5 115.16(5) 10_665 . ?
O5 Na1 O5 180.0 10_665 . ?
O7 Na1 Mn1 101.55(4) . . ?
O7 Na1 Mn1 78.45(4) 10_665 . ?
O3 Na1 Mn1 31.94(3) . . ?
O3 Na1 Mn1 148.06(3) 10_665 . ?
O5 Na1 Mn1 146.06(3) 10_665 . ?
O5 Na1 Mn1 33.94(3) . . ?
O7 Na1 Mn1 78.45(4) . 10_665 ?
O7 Na1 Mn1 101.55(4) 10_665 10_665 ?
O3 Na1 Mn1 148.06(3) . 10_665 ?
O3 Na1 Mn1 31.94(3) 10_665 10_665 ?
O5 Na1 Mn1 33.94(3) 10_665 10_665 ?
O5 Na1 Mn1 146.06(3) . 10_665 ?
Mn1 Na1 Mn1 180.0 . 10_665 ?
O7 Na1 H72 18.7 . . ?
O7 Na1 H72 161.3 10_665 . ?
O3 Na1 H72 110.1 . . ?
O3 Na1 H72 69.9 10_665 . ?
O5 Na1 H72 70.2 10_665 . ?
O5 Na1 H72 109.8 . . ?
Mn1 Na1 H72 120.1 . . ?
Mn1 Na1 H72 59.9 10_665 . ?
Mn1 O1 Mn1 117.66(4) 3_665 2_655 ?
Mn1 O1 Mn1 117.66(4) 3_665 . ?
Mn1 O1 Mn1 117.66(4) 2_655 . ?
Mn1 O1 H1 98.9 3_665 . ?
Mn1 O1 H1 98.9 2_655 . ?
Mn1 O1 H1 98.9 . . ?
N1 O3 Mn1 127.72(12) . . ?
N1 O3 Na1 124.68(11) . . ?
Mn1 O3 Na1 105.73(6) . . ?
C2 N1 O3 117.38(17) . . ?
N2 O4 Mn1 114.83(11) . 3_665 ?
C3 N2 O4 118.93(17) . . ?
C3 N2 Mn1 120.90(14) . . ?
O4 N2 Mn1 119.92(12) . . ?
O2 C1 C9 127.6(2) . . ?
O2 C1 C2 126.3(2) . . ?
C9 C1 C2 106.06(18) . . ?
N1 C2 C3 131.67(19) . . ?
N1 C2 C1 120.86(19) . . ?
C3 C2 C1 107.11(18) . . ?
N2 C3 C2 123.05(19) . . ?
N2 C3 C4 128.77(19) . . ?
C2 C3 C4 108.17(17) . . ?
C5 C4 C9 120.5(2) . . ?
C5 C4 C3 130.5(2) . . ?
C9 C4 C3 108.95(19) . . ?
C4 C5 C6 117.3(2) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
C7 C6 C5 122.4(3) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C8 C7 C6 120.5(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 118.1(2) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C8 C9 C4 121.1(2) . . ?
C8 C9 C1 129.2(2) . . ?
C4 C9 C1 109.68(19) . . ?
C10 O5 Mn1 127.81(13) . . ?
C10 O5 Na1 127.69(12) . . ?
Mn1 O5 Na1 101.64(6) . . ?
C10 O6 Mn1 132.92(13) . 2_655 ?
O6 C10 O5 125.45(19) . . ?
O6 C10 C11 118.5(2) . . ?
O5 C10 C11 116.0(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Na1 O7 H71 130.8 . . ?
Na1 O7 H72 101.5 . . ?
H71 O7 H72 110.2 . . ?
H81 O8 H82 110.8 . . ?
C13 C12 C13 104.6(6) 2_655 3_665 ?
C13 C12 C13 104.6(6) 2_655 . ?
C13 C12 C13 104.6(6) 3_665 . ?
C13 C12 O9 114.0(5) 2_655 . ?
C13 C12 O9 114.0(5) 3_665 . ?
C13 C12 O9 114.0(5) . . ?
C12 C13 C13 88.0(4) . 17_554 ?
C12 C13 C13 88.0(4) . 18_544 ?
C13 C13 C13 75.4(5) 17_554 18_544 ?
O11 O11 O11 62(3) 17 18_545 ?
O11 O11 O11 90.000(5) 17 2_655 ?
O11 O11 O11 59.0(13) 18_545 2_655 ?
O11 O11 O11 59.0(13) 17 3_665 ?
O11 O11 O11 89.998(10) 18_545 3_665 ?
O11 O11 O11 60.002(1) 2_655 3_665 ?
O11 O11 H11 42.1 17 . ?
O11 O11 H11 34.2 18_545 . ?
O11 O11 H11 50.4 2_655 . ?
O11 O11 H11 56.4 3_665 . ?

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
O5 Mn1 O1 Mn1 144.62(11) . . . 3_665 ?
N2 Mn1 O1 Mn1 -30.96(12) . . . 3_665 ?
O4 Mn1 O1 Mn1 -121.71(12) 2_655 . . 3_665 ?
O6 Mn1 O1 Mn1 57.41(11) 3_665 . . 3_665 ?
Mn1 Mn1 O1 Mn1 -150.0(2) 2_655 . . 3_665 ?
Na1 Mn1 O1 Mn1 133.29(7) . . . 3_665 ?
O5 Mn1 O1 Mn1 -65.34(12) . . . 2_655 ?
N2 Mn1 O1 Mn1 119.07(12) . . . 2_655 ?
O4 Mn1 O1 Mn1 28.32(12) 2_655 . . 2_655 ?
O6 Mn1 O1 Mn1 -152.55(12) 3_665 . . 2_655 ?
Mn1 Mn1 O1 Mn1 150.0(2) 3_665 . . 2_655 ?
Na1 Mn1 O1 Mn1 -76.68(15) . . . 2_655 ?
Mn1 O3 N1 C2 23.8(2) . . . . ?
Na1 O3 N1 C2 -174.02(14) . . . . ?
Mn1 O4 N2 C3 167.71(14) 3_665 . . . ?
Mn1 O4 N2 Mn1 -6.52(17) 3_665 . . . ?
O3 N1 C2 C3 3.3(3) . . . . ?
O3 N1 C2 C1 175.52(18) . . . . ?
O2 C1 C2 N1 5.6(4) . . . . ?
C9 C1 C2 N1 -174.1(2) . . . . ?
O2 C1 C2 C3 179.5(2) . . . . ?
C9 C1 C2 C3 -0.1(2) . . . . ?
O4 N2 C3 C2 173.67(18) . . . . ?
Mn1 N2 C3 C2 -12.2(3) . . . . ?
O4 N2 C3 C4 -7.0(3) . . . . ?
Mn1 N2 C3 C4 167.15(17) . . . . ?
N1 C2 C3 N2 -8.3(4) . . . . ?
C1 C2 C3 N2 178.66(19) . . . . ?
N1 C2 C3 C4 172.3(2) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
N2 C3 C4 C5 0.7(4) . . . . ?
C2 C3 C4 C5 -179.9(2) . . . . ?
N2 C3 C4 C9 -178.0(2) . . . . ?
C2 C3 C4 C9 1.4(2) . . . . ?
C9 C4 C5 C6 0.8(4) . . . . ?
C3 C4 C5 C6 -177.7(2) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C6 C7 C8 C9 1.2(4) . . . . ?
C7 C8 C9 C4 -1.4(4) . . . . ?
C7 C8 C9 C1 179.4(3) . . . . ?
C5 C4 C9 C8 0.4(4) . . . . ?
C3 C4 C9 C8 179.2(2) . . . . ?
C5 C4 C9 C1 179.7(2) . . . . ?
C3 C4 C9 C1 -1.5(3) . . . . ?
O2 C1 C9 C8 0.6(4) . . . . ?
C2 C1 C9 C8 -179.8(2) . . . . ?
O2 C1 C9 C4 -178.7(2) . . . . ?
C2 C1 C9 C4 1.0(3) . . . . ?
Mn1 O6 C10 O5 -11.6(3) 2_655 . . . ?
Mn1 O6 C10 C11 170.0(2) 2_655 . . . ?
Mn1 O5 C10 O6 5.3(3) . . . . ?
Na1 O5 C10 O6 -151.92(16) . . . . ?
Mn1 O5 C10 C11 -176.2(2) . . . . ?
Na1 O5 C10 C11 26.5(3) . . . . ?
C13 C12 C13 C13 -92.6(5) 2_655 . . 17_554 ?
C13 C12 C13 C13 17.2(7) 3_665 . . 17_554 ?
O9 C12 C13 C13 142.3(3) . . . 17_554 ?
C13 C12 C13 C13 -17.2(7) 2_655 . . 18_544 ?
C13 C12 C13 C13 92.6(5) 3_665 . . 18_544 ?
O9 C12 C13 C13 -142.3(3) . . . 18_544 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O9 0.86 2.57 3.427(10) 180.0 .
O7 H71 O2 0.85 2.05 2.888(2) 173.0 14_455
O8 H81 N1 0.85 2.59 3.135(4) 123.2 15
O8 H82 O8 0.85 2.34 3.193(4) 173.9 15
O11 H11 O11 0.86 1.61 2.44(4) 159.8 16_655
O11 H11 O11 0.86 1.10 1.70(3) 119.7 18_545

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.065



# start Validation Reply Form
_vrf_PLAT315_CCDC1888017         
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C13 Check 
RESPONSE: The H atoms on disordered free ethanol molecule were not located.                                            .
;
# end Validation Reply Form
####################################################################### 
# 
# 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_CCDC1888015
_database_code_depnum_ccdc_archive 'CCDC 1888015'
loop_
_audit_author_name
_audit_author_address
'Zilu Chen' 'Guangxi Normal University'
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2021-11-08 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            'C38 H39 Mn3 N8 O24'
_chemical_formula_weight         1156.59

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                   11.6155(4)
_cell_length_b                   13.4396(6)
_cell_length_c                   16.6802(8)
_cell_angle_alpha                86.026(4)
_cell_angle_beta                 75.057(3)
_cell_angle_gamma                85.102(5)
_cell_volume                     2503.64(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5711
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      25.87

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             1180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.835
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26750
_diffrn_reflns_av_unetI/netI     0.1227
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.438
_diffrn_reflns_theta_max         28.794
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11576
_reflns_number_gt                5401
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.1257P)²] 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         11576
_refine_ls_number_parameters     686
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.1710
_refine_ls_R_factor_gt           0.0920
_refine_ls_wR_factor_ref         0.2937
_refine_ls_wR_factor_gt          0.2347
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Mn1 Mn 0.49877(8) 0.47897(7) 0.15218(6) 0.0449(3) Uani 1 1 d . . . . .
Mn2 Mn 0.42202(8) 0.34783(7) 0.32551(6) 0.0489(3) Uani 1 1 d . . . . .
Mn3 Mn 0.67755(8) 0.29996(7) 0.20247(6) 0.0487(3) Uani 1 1 d . . . . .
O1 O 0.5241(3) 0.3656(3) 0.2173(2) 0.0432(10) Uani 1 1 d . . . . .
O2 O 0.1666(5) 0.7866(4) 0.0982(4) 0.0875(18) Uani 1 1 d . . . . .
O3 O 0.4680(4) 0.5827(3) 0.0754(3) 0.0536(11) Uani 1 1 d . . . . .
O4 O 0.3071(4) 0.4508(3) 0.3024(3) 0.0591(12) Uani 1 1 d . . . . .
N1 N 0.3736(5) 0.6515(4) 0.0816(4) 0.0534(14) Uani 1 1 d . . . . .
N2 N 0.3376(4) 0.5087(4) 0.2313(3) 0.0437(12) Uani 1 1 d . . . . .
C1 C 0.1801(6) 0.7196(5) 0.1538(5) 0.0584(19) Uani 1 1 d . . . . .
C2 C 0.2873(6) 0.6474(5) 0.1463(5) 0.0517(16) Uani 1 1 d . . . . .
C3 C 0.2650(5) 0.5816(4) 0.2197(4) 0.0447(14) Uani 1 1 d . . . . .
C4 C 0.1493(5) 0.6158(5) 0.2729(4) 0.0513(16) Uani 1 1 d . . . . .
C5 C 0.0984(6) 0.6962(5) 0.2323(5) 0.0603(19) Uani 1 1 d . . . . .
C6 C -0.0109(7) 0.7445(6) 0.2675(7) 0.081(3) Uani 1 1 d . . . . .
H6 H -0.0424 0.8001 0.2396 0.097 Uiso 1 1 calc R U . . .
C7 C -0.0728(7) 0.7089(6) 0.3450(6) 0.076(2) Uani 1 1 d . . . . .
H7 H -0.1496 0.7387 0.3700 0.091 Uiso 1 1 calc R U . . .
C8 C -0.0256(6) 0.6326(6) 0.3851(5) 0.071(2) Uani 1 1 d . . . . .
H8 H -0.0702 0.6121 0.4390 0.085 Uiso 1 1 calc R U . . .
C9 C 0.0878(6) 0.5800(6) 0.3522(5) 0.0609(19) Uani 1 1 d . . . . .
H9 H 0.1187 0.5255 0.3815 0.073 Uiso 1 1 calc R U . . .
O5 O 0.3737(5) 0.1770(4) 0.6421(3) 0.0700(14) Uani 1 1 d . . . . .
O6 O 0.3156(4) 0.3364(3) 0.4320(3) 0.0601(12) Uani 1 1 d . . . . .
O7 O 0.6243(4) 0.1998(3) 0.2908(3) 0.0600(12) Uani 1 1 d . . . . .
N3 N 0.3298(5) 0.2871(4) 0.5009(3) 0.0536(14) Uani 1 1 d . . . . .
N4 N 0.5335(5) 0.2349(4) 0.3534(4) 0.0532(14) Uani 1 1 d . . . . .
C10 C 0.4406(7) 0.1687(5) 0.5722(5) 0.0602(18) Uani 1 1 d . . . . .
C11 C 0.4241(6) 0.2258(4) 0.4967(4) 0.0481(15) Uani 1 1 d . . . . .
C12 C 0.5243(6) 0.1956(4) 0.4273(4) 0.0488(15) Uani 1 1 d . . . . .
C13 C 0.5979(6) 0.1158(4) 0.4578(5) 0.0521(16) Uani 1 1 d . . . . .
C14 C 0.5494(6) 0.0993(4) 0.5438(4) 0.0519(16) Uani 1 1 d . . . . .
C15 C 0.5970(7) 0.0274(5) 0.5888(5) 0.068(2) Uani 1 1 d . . . . .
H15 H 0.5624 0.0171 0.6466 0.081 Uiso 1 1 calc R U . . .
C16 C 0.6975(7) -0.0316(6) 0.5491(6) 0.070(2) Uani 1 1 d . . . . .
H16 H 0.7330 -0.0822 0.5796 0.084 Uiso 1 1 calc R U . . .
C17 C 0.7450(7) -0.0152(6) 0.4643(6) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.8127 -0.0564 0.4378 0.087 Uiso 1 1 calc R U . . .
C18 C 0.6983(6) 0.0589(4) 0.4158(5) 0.0585(18) Uani 1 1 d . . . . .
H18 H 0.7328 0.0696 0.3580 0.070 Uiso 1 1 calc R U . . .
O8 O 1.1246(5) 0.2509(4) -0.0201(4) 0.0938(19) Uani 1 1 d . . . . .
O9 O 0.8324(4) 0.2327(4) 0.1867(3) 0.0703(14) Uani 1 1 d . . . . .
O10 O 0.6587(3) 0.4651(3) 0.0802(3) 0.0493(10) Uani 1 1 d . . . . .
N5 N 0.9264(5) 0.2356(5) 0.1217(4) 0.0659(17) Uani 1 1 d . . . . .
N6 N 0.7330(4) 0.3902(4) 0.0995(3) 0.0467(12) Uani 1 1 d . . . . .
C19 C 1.0314(6) 0.3054(6) -0.0100(5) 0.0644(19) Uani 1 1 d . . . . .
C20 C 0.9263(6) 0.2969(5) 0.0611(5) 0.0565(18) Uani 1 1 d . . . . .
C21 C 0.8358(5) 0.3758(5) 0.0470(4) 0.0470(15) Uani 1 1 d . . . . .
C22 C 0.8910(5) 0.4333(5) -0.0301(4) 0.0479(15) Uani 1 1 d . U . . .
C23 C 1.0078(6) 0.3910(6) -0.0629(5) 0.063(2) Uani 1 1 d . . . . .
C24 C 1.0787(7) 0.4319(6) -0.1372(5) 0.0658(19) Uani 1 1 d . U . . .
H24 H 1.1569 0.4032 -0.1604 0.079 Uiso 1 1 calc R U . . .
C25 C 1.0353(7) 0.5100(6) -0.1740(5) 0.074(2) Uani 1 1 d . U . . .
H25 H 1.0843 0.5384 -0.2236 0.088 Uiso 1 1 calc R U . . .
C26 C 0.9188(7) 0.5539(6) -0.1432(4) 0.0629(19) Uani 1 1 d . . . . .
H26 H 0.8909 0.6098 -0.1728 0.076 Uiso 1 1 calc R U . . .
C27 C 0.8446(6) 0.5166(5) -0.0704(4) 0.0579(17) Uani 1 1 d . U . . .
H27 H 0.7662 0.5459 -0.0488 0.070 Uiso 1 1 calc R U . . .
O11 O 0.5626(4) 0.5973(3) 0.2162(3) 0.0525(11) Uani 1 1 d . . . . .
H111 H 0.5934 0.5694 0.2547 0.079 Uiso 1 1 d R U . . .
H112 H 0.5073 0.6332 0.2453 0.079 Uiso 1 1 d R U . . .
O12 O 0.4167(4) 0.3772(3) 0.0844(3) 0.0608(12) Uani 1 1 d . . . . .
H121 H 0.4150 0.4034 0.0398 0.091 Uiso 1 1 d R U . . .
H122 H 0.4720 0.3337 0.0601 0.091 Uiso 1 1 d R U . . .
O13 O 0.5345(4) 0.4462(3) 0.3684(3) 0.0458(10) Uani 1 1 d . . . . .
O14 O 0.7154(3) 0.3994(3) 0.2861(2) 0.0467(10) Uani 1 1 d . . . . .
C28 C 0.6463(6) 0.4557(4) 0.3385(4) 0.0466(15) Uani 1 1 d . . . . .
C29 C 0.7000(6) 0.5392(5) 0.3696(4) 0.0563(17) Uani 1 1 d . . . . .
H29A H 0.7836 0.5428 0.3384 0.085 Uiso 1 1 calc R U . . .
H29B H 0.6959 0.5261 0.4288 0.085 Uiso 1 1 calc R U . . .
H29C H 0.6554 0.6028 0.3618 0.085 Uiso 1 1 calc R U . . .
O15 O 0.3291(5) 0.2253(4) 0.2838(4) 0.0870(17) Uani 1 1 d . . . . .
H151 H 0.3521 0.1683 0.2992 0.131 Uiso 1 1 d R U . . .
H152 H 0.3510 0.2158 0.2319 0.131 Uiso 1 1 d R U . . .
O16 O 0.6399(7) 0.1964(5) 0.1075(4) 0.126(3) Uani 1 1 d . . . . .
H161 H 0.6238 0.1400 0.1307 0.189 Uiso 1 1 d DR U . . .
H162 H 0.5945 0.1965 0.0759 0.189 Uiso 1 1 d R U . . .
O17 O 0.3950(4) 0.5915(3) 0.4419(3) 0.0575(12) Uani 1 1 d . . . . .
H171 H 0.4480 0.5465 0.4309 0.086 Uiso 1 1 d R U . . .
O18 O 0.3729(6) 0.8001(4) 0.2463(4) 0.0870(18) Uani 1 1 d . . . . .
O19 O 0.0497(7) 0.9748(5) 0.3342(6) 0.150(3) Uani 1 1 d . U . . .
H19A H 0.0120 0.9916 0.2981 0.225 Uiso 1 1 calc R U . . .
N7 N 0.3976(5) 0.6525(4) 0.3732(3) 0.0529(13) Uani 1 1 d . . . . .
N8 N 0.1625(9) 0.9246(6) 0.2958(6) 0.113(3) Uani 1 1 d . U . . .
C30 C 0.3130(6) 0.7241(5) 0.3859(4) 0.0541(17) Uani 1 1 d . . . . .
C31 C 0.3077(8) 0.7972(5) 0.3150(6) 0.065(2) Uani 1 1 d . . . . .
C32 C 0.1916(8) 0.8583(6) 0.3483(7) 0.083(3) Uani 1 1 d . . . . .
C33 C 0.1414(7) 0.8270(5) 0.4339(6) 0.073(2) Uani 1 1 d . . . . .
C34 C 0.2158(6) 0.7489(5) 0.4565(5) 0.0597(19) Uani 1 1 d . . . . .
C35 C 0.1845(8) 0.7045(7) 0.5362(5) 0.085(3) Uani 1 1 d . . . . .
H35 H 0.2317 0.6490 0.5519 0.102 Uiso 1 1 calc R U . . .
C36 C 0.0838(8) 0.7427(8) 0.5921(7) 0.105(3) Uani 1 1 d . . . . .
H36 H 0.0646 0.7135 0.6470 0.126 Uiso 1 1 calc R U . . .
C37 C 0.0138(9) 0.8165(8) 0.5736(8) 0.118(4) Uani 1 1 d . U . . .
H37 H -0.0540 0.8406 0.6146 0.142 Uiso 1 1 calc R U . . .
C38 C 0.0387(8) 0.8605(7) 0.4928(7) 0.100(3) Uani 1 1 d . U . . .
H38 H -0.0138 0.9127 0.4782 0.120 Uiso 1 1 calc R U . . .
O20 O 1.3585(6) 0.2372(5) -0.1133(5) 0.123(3) Uani 1 1 d . U . . .
H201 H 1.3373 0.1765 -0.1119 0.185 Uiso 1 1 d DR U . . .
H202 H 1.4273 0.2280 -0.1461 0.185 Uiso 1 1 d R U . . .
O21 O 0.3541(8) 0.0750(5) 0.7910(4) 0.143(3) Uani 1 1 d . . . . .
H211 H 0.2815 0.0925 0.8014 0.215 Uiso 1 1 d R U . . .
H212 H 0.3824 0.1017 0.7428 0.215 Uiso 1 1 d R U . . .
O22 O 0.4773(8) 0.0659(6) 0.1927(6) 0.062(3) Uani 0.5 1 d . . P . .
H221 H 0.4358 0.0410 0.1648 0.093 Uiso 0.5 1 d R U P . .
H222 H 0.5275 0.0176 0.1979 0.093 Uiso 0.5 1 d R U P . .
O23 O 0.3180(13) -0.0141(9) 0.1311(9) 0.115(5) Uani 0.5 1 d . U P . .
H231 H 0.2558 -0.0171 0.1705 0.172 Uiso 0.5 1 d R U P . .
H232 H 0.3677 -0.0651 0.1321 0.172 Uiso 0.5 1 d R U P . .
O26 O 0.8383(16) -0.0008(15) 0.1015(19) 0.281(13) Uani 0.5 1 d . U P . .
H261 H 0.8988 0.0199 0.0662 0.422 Uiso 0.5 1 d R U P . .
H262 H 0.7881 0.0496 0.1057 0.422 Uiso 0.5 1 d DR U P . .
O27 O 0.047(2) 0.9689(19) 0.0651(17) 0.256(12) Uani 0.5 1 d . U P . .
H271 H 0.1046 0.9260 0.0625 0.384 Uiso 0.5 1 d R U P . .
H272 H 0.0119 0.9890 0.1130 0.384 Uiso 0.5 1 d R U P . .
O1W O -0.0761(17) 1.0345(9) 0.2220(12) 0.181(8) Uani 0.5 1 d D U P . .
H1WA H -0.1420 1.0617 0.2083 0.271 Uiso 0.5 1 d DR U P . .
H1WB H -0.0512 1.0963 0.2183 0.271 Uiso 0.5 1 d DR U P . .
O2W O 0.479(2) -0.1585(12) 0.0320(15) 0.265(13) Uani 0.5 1 d D U P . .
H2WA H 0.4255 -0.1955 0.0197 0.398 Uiso 0.5 1 d DR U P . .
H2WB H 0.4892 -0.2110 0.0672 0.398 Uiso 0.5 1 d DR 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
Mn1 O1 1.857(4) . ?
Mn1 O3 1.901(4) . ?
Mn1 O10 1.936(4) . ?
Mn1 N2 2.019(5) . ?
Mn1 O12 2.248(4) . ?
Mn1 O11 2.250(4) . ?
Mn1 Mn2 3.2393(13) . ?
Mn2 O6 1.889(4) . ?
Mn2 O1 1.899(4) . ?
Mn2 O4 1.929(4) . ?
Mn2 N4 2.018(5) . ?
Mn2 O13 2.208(4) . ?
Mn2 O15 2.283(5) . ?
Mn2 Mn3 3.1862(13) . ?
Mn3 O1 1.884(4) . ?
Mn3 O9 1.906(4) . ?
Mn3 O7 1.940(5) . ?
Mn3 N6 2.027(5) . ?
Mn3 O14 2.145(4) . ?
Mn3 O16 2.325(6) . ?
O2 C1 1.277(9) . ?
O3 N1 1.360(6) . ?
O4 N2 1.357(6) . ?
N1 C2 1.272(8) . ?
N2 C3 1.274(7) . ?
C1 C5 1.437(11) . ?
C1 C2 1.496(8) . ?
C2 C3 1.440(9) . ?
C3 C4 1.463(8) . ?
C4 C5 1.404(9) . ?
C4 C9 1.405(10) . ?
C5 C6 1.381(9) . ?
C6 C7 1.382(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.341(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.434(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
O5 C10 1.229(8) . ?
O6 N3 1.327(7) . ?
O7 N4 1.357(6) . ?
N3 C11 1.302(8) . ?
N4 C12 1.289(8) . ?
C10 C11 1.477(9) . ?
C10 C14 1.497(9) . ?
C11 C12 1.465(9) . ?
C12 C13 1.460(8) . ?
C13 C18 1.391(9) . ?
C13 C14 1.409(9) . ?
C14 C15 1.351(9) . ?
C15 C16 1.395(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O8 C19 1.235(8) . ?
O9 N5 1.326(7) . ?
O10 N6 1.347(6) . ?
N5 C20 1.260(9) . ?
N6 C21 1.294(7) . ?
C19 C23 1.451(11) . ?
C19 C20 1.473(10) . ?
C20 C21 1.478(9) . ?
C21 C22 1.478(9) . ?
C22 C27 1.405(9) . ?
C22 C23 1.412(9) . ?
C23 C24 1.405(10) . ?
C24 C25 1.309(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
O11 H111 0.8630 . ?
O11 H112 0.8367 . ?
O12 H121 0.8035 . ?
O12 H122 0.8685 . ?
O13 C28 1.279(7) . ?
O14 C28 1.268(7) . ?
C28 C29 1.511(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O15 H151 0.8349 . ?
O15 H152 0.8531 . ?
O16 H161 0.8399 . ?
O16 H162 0.8372 . ?
O17 N7 1.357(6) . ?
O17 H171 0.8199 . ?
O18 C31 1.201(9) . ?
O19 N8 1.435(11) . ?
O19 H19A 0.8400 . ?
N7 C30 1.303(7) . ?
N8 C32 1.292(11) . ?
C30 C34 1.442(9) . ?
C30 C31 1.494(10) . ?
C31 C32 1.514(11) . ?
C32 C33 1.443(13) . ?
C33 C34 1.397(9) . ?
C33 C38 1.399(12) . ?
C34 C35 1.389(11) . ?
C35 C36 1.379(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.300(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.402(14) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O20 H201 0.8690 . ?
O20 H202 0.8499 . ?
O21 H211 0.8329 . ?
O21 H212 0.8521 . ?
O22 H221 0.8507 . ?
O22 H222 0.8506 . ?
O23 H231 0.8437 . ?
O23 H232 0.8593 . ?
O26 H261 0.8458 . ?
O26 H262 0.8499 . ?
O27 H271 0.8400 . ?
O27 H272 0.8493 . ?
O1W H1WA 0.8957 . ?
O1W H1WB 0.8962 . ?
O2W H2WA 0.9005 . ?
O2W H2WB 0.9054 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O3 172.07(19) . . ?
O1 Mn1 O10 92.84(17) . . ?
O3 Mn1 O10 86.28(18) . . ?
O1 Mn1 N2 90.10(18) . . ?
O3 Mn1 N2 91.64(18) . . ?
O10 Mn1 N2 173.2(2) . . ?
O1 Mn1 O12 85.49(17) . . ?
O3 Mn1 O12 86.77(18) . . ?
O10 Mn1 O12 96.30(17) . . ?
N2 Mn1 O12 90.03(18) . . ?
O1 Mn1 O11 101.14(16) . . ?
O3 Mn1 O11 86.71(17) . . ?
O10 Mn1 O11 87.71(17) . . ?
N2 Mn1 O11 85.72(18) . . ?
O12 Mn1 O11 172.11(15) . . ?
O1 Mn1 Mn2 30.78(12) . . ?
O3 Mn1 Mn2 151.84(13) . . ?
O10 Mn1 Mn2 121.69(12) . . ?
N2 Mn1 Mn2 60.20(13) . . ?
O12 Mn1 Mn2 92.74(12) . . ?
O11 Mn1 Mn2 90.91(11) . . ?
O6 Mn2 O1 176.97(17) . . ?
O6 Mn2 O4 85.14(18) . . ?
O1 Mn2 O4 91.88(17) . . ?
O6 Mn2 N4 92.2(2) . . ?
O1 Mn2 N4 90.84(19) . . ?
O4 Mn2 N4 176.4(2) . . ?
O6 Mn2 O13 92.46(19) . . ?
O1 Mn2 O13 87.37(17) . . ?
O4 Mn2 O13 97.17(18) . . ?
N4 Mn2 O13 85.37(18) . . ?
O6 Mn2 O15 89.1(2) . . ?
O1 Mn2 O15 91.6(2) . . ?
O4 Mn2 O15 92.4(2) . . ?
N4 Mn2 O15 85.1(2) . . ?
O13 Mn2 O15 170.40(17) . . ?
O6 Mn2 Mn3 150.33(14) . . ?
O1 Mn2 Mn3 32.47(11) . . ?
O4 Mn2 Mn3 123.64(13) . . ?
N4 Mn2 Mn3 59.39(16) . . ?
O13 Mn2 Mn3 78.02(11) . . ?
O15 Mn2 Mn3 96.08(15) . . ?
O6 Mn2 Mn1 146.94(13) . . ?
O1 Mn2 Mn1 30.04(11) . . ?
O4 Mn2 Mn1 62.86(13) . . ?
N4 Mn2 Mn1 120.15(16) . . ?
O13 Mn2 Mn1 84.07(11) . . ?
O15 Mn2 Mn1 99.76(15) . . ?
Mn3 Mn2 Mn1 60.79(3) . . ?
O1 Mn3 O9 179.4(2) . . ?
O1 Mn3 O7 93.30(17) . . ?
O9 Mn3 O7 86.7(2) . . ?
O1 Mn3 N6 88.42(18) . . ?
O9 Mn3 N6 91.5(2) . . ?
O7 Mn3 N6 172.3(2) . . ?
O1 Mn3 O14 89.07(16) . . ?
O9 Mn3 O14 91.51(19) . . ?
O7 Mn3 O14 92.59(18) . . ?
N6 Mn3 O14 94.99(19) . . ?
O1 Mn3 O16 91.1(2) . . ?
O9 Mn3 O16 88.3(3) . . ?
O7 Mn3 O16 89.6(2) . . ?
N6 Mn3 O16 82.8(2) . . ?
O14 Mn3 O16 177.8(2) . . ?
O1 Mn3 Mn2 32.76(12) . . ?
O9 Mn3 Mn2 147.46(16) . . ?
O7 Mn3 Mn2 63.89(12) . . ?
N6 Mn3 Mn2 119.48(13) . . ?
O14 Mn3 Mn2 77.14(11) . . ?
O16 Mn3 Mn2 104.1(2) . . ?
Mn1 O1 Mn3 120.7(2) . . ?
Mn1 O1 Mn2 119.18(19) . . ?
Mn3 O1 Mn2 114.8(2) . . ?
N1 O3 Mn1 130.3(4) . . ?
N2 O4 Mn2 118.6(3) . . ?
C2 N1 O3 118.3(5) . . ?
C3 N2 O4 118.1(5) . . ?
C3 N2 Mn1 123.5(4) . . ?
O4 N2 Mn1 118.3(3) . . ?
O2 C1 C5 128.5(6) . . ?
O2 C1 C2 124.5(7) . . ?
C5 C1 C2 107.0(6) . . ?
N1 C2 C3 133.0(6) . . ?
N1 C2 C1 119.8(6) . . ?
C3 C2 C1 107.2(6) . . ?
N2 C3 C2 123.0(6) . . ?
N2 C3 C4 129.9(6) . . ?
C2 C3 C4 107.1(5) . . ?
C5 C4 C9 120.1(6) . . ?
C5 C4 C3 109.6(6) . . ?
C9 C4 C3 130.3(6) . . ?
C6 C5 C4 122.8(8) . . ?
C6 C5 C1 128.1(7) . . ?
C4 C5 C1 109.0(6) . . ?
C5 C6 C7 117.5(8) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C8 C7 C6 120.7(7) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 124.4(8) . . ?
C7 C8 H8 117.8 . . ?
C9 C8 H8 117.8 . . ?
C4 C9 C8 114.5(7) . . ?
C4 C9 H9 122.8 . . ?
C8 C9 H9 122.8 . . ?
N3 O6 Mn2 130.3(4) . . ?
N4 O7 Mn3 113.1(3) . . ?
C11 N3 O6 118.7(5) . . ?
C12 N4 O7 118.4(5) . . ?
C12 N4 Mn2 123.8(4) . . ?
O7 N4 Mn2 117.9(4) . . ?
O5 C10 C11 124.9(6) . . ?
O5 C10 C14 129.4(7) . . ?
C11 C10 C14 105.6(6) . . ?
N3 C11 C12 132.6(6) . . ?
N3 C11 C10 119.7(6) . . ?
C12 C11 C10 107.7(5) . . ?
N4 C12 C13 130.5(6) . . ?
N4 C12 C11 121.0(6) . . ?
C13 C12 C11 108.4(6) . . ?
C18 C13 C14 121.0(6) . . ?
C18 C13 C12 130.5(7) . . ?
C14 C13 C12 108.4(6) . . ?
C15 C14 C13 121.8(7) . . ?
C15 C14 C10 128.4(7) . . ?
C13 C14 C10 109.7(6) . . ?
C14 C15 C16 119.1(8) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 118.9(7) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 123.5(7) . . ?
C16 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C13 C18 C17 115.6(8) . . ?
C13 C18 H18 122.2 . . ?
C17 C18 H18 122.2 . . ?
N5 O9 Mn3 130.0(4) . . ?
N6 O10 Mn1 117.3(3) . . ?
C20 N5 O9 120.8(5) . . ?
C21 N6 O10 116.9(5) . . ?
C21 N6 Mn3 123.0(4) . . ?
O10 N6 Mn3 120.0(4) . . ?
O8 C19 C23 126.7(7) . . ?
O8 C19 C20 125.1(8) . . ?
C23 C19 C20 108.1(6) . . ?
N5 C20 C19 122.1(6) . . ?
N5 C20 C21 131.1(6) . . ?
C19 C20 C21 106.7(6) . . ?
N6 C21 C22 130.4(6) . . ?
N6 C21 C20 122.4(6) . . ?
C22 C21 C20 107.0(5) . . ?
C27 C22 C23 120.9(7) . . ?
C27 C22 C21 130.3(6) . . ?
C23 C22 C21 108.8(6) . . ?
C24 C23 C22 119.8(8) . . ?
C24 C23 C19 130.9(7) . . ?
C22 C23 C19 109.3(7) . . ?
C25 C24 C23 119.0(7) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 122.7(8) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C27 C26 C25 120.9(7) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C22 116.7(6) . . ?
C26 C27 H27 121.7 . . ?
C22 C27 H27 121.7 . . ?
Mn1 O11 H111 109.4 . . ?
Mn1 O11 H112 113.8 . . ?
H111 O11 H112 99.2 . . ?
Mn1 O12 H121 108.8 . . ?
Mn1 O12 H122 108.3 . . ?
H121 O12 H122 89.8 . . ?
C28 O13 Mn2 127.1(4) . . ?
C28 O14 Mn3 130.9(4) . . ?
O14 C28 O13 124.9(6) . . ?
O14 C28 C29 117.8(6) . . ?
O13 C28 C29 117.3(5) . . ?
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 . . ?
Mn2 O15 H151 112.1 . . ?
Mn2 O15 H152 114.7 . . ?
H151 O15 H152 96.0 . . ?
Mn3 O16 H161 109.6 . . ?
Mn3 O16 H162 138.3 . . ?
H161 O16 H162 95.9 . . ?
N7 O17 H171 109.4 . . ?
N8 O19 H19A 109.5 . . ?
C30 N7 O17 112.5(5) . . ?
C32 N8 O19 108.9(9) . . ?
N7 C30 C34 133.0(7) . . ?
N7 C30 C31 117.5(7) . . ?
C34 C30 C31 109.4(6) . . ?
O18 C31 C30 128.5(7) . . ?
O18 C31 C32 128.7(7) . . ?
C30 C31 C32 102.5(7) . . ?
N8 C32 C33 135.9(9) . . ?
N8 C32 C31 114.6(10) . . ?
C33 C32 C31 109.4(6) . . ?
C34 C33 C38 119.1(9) . . ?
C34 C33 C32 108.6(7) . . ?
C38 C33 C32 132.3(8) . . ?
C35 C34 C33 119.3(7) . . ?
C35 C34 C30 130.8(7) . . ?
C33 C34 C30 109.7(7) . . ?
C36 C35 C34 118.8(9) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C37 C36 C35 123.4(11) . . ?
C37 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C36 C37 C38 119.8(9) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 119.5(8) . . ?
C33 C38 H38 120.3 . . ?
C37 C38 H38 120.2 . . ?
H201 O20 H202 97.0 . . ?
H211 O21 H212 103.9 . . ?
H221 O22 H222 102.5 . . ?
H231 O23 H232 112.3 . . ?
H261 O26 H262 102.9 . . ?
H271 O27 H272 116.4 . . ?
H1WA O1W H1WB 87.8 . . ?
H2WA O2W H2WB 84.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Mn1 O1 Mn3 8.0(3) . . . . ?
N2 Mn1 O1 Mn3 -165.8(3) . . . . ?
O12 Mn1 O1 Mn3 104.1(2) . . . . ?
O11 Mn1 O1 Mn3 -80.2(2) . . . . ?
Mn2 Mn1 O1 Mn3 -152.8(4) . . . . ?
O10 Mn1 O1 Mn2 160.8(2) . . . . ?
N2 Mn1 O1 Mn2 -13.0(3) . . . . ?
O12 Mn1 O1 Mn2 -103.1(2) . . . . ?
O11 Mn1 O1 Mn2 72.6(2) . . . . ?
O7 Mn3 O1 Mn1 179.2(2) . . . . ?
N6 Mn3 O1 Mn1 -8.4(3) . . . . ?
O14 Mn3 O1 Mn1 86.6(2) . . . . ?
O16 Mn3 O1 Mn1 -91.1(3) . . . . ?
Mn2 Mn3 O1 Mn1 153.9(4) . . . . ?
O7 Mn3 O1 Mn2 25.3(3) . . . . ?
N6 Mn3 O1 Mn2 -162.3(2) . . . . ?
O14 Mn3 O1 Mn2 -67.3(2) . . . . ?
O16 Mn3 O1 Mn2 115.0(3) . . . . ?
O4 Mn2 O1 Mn1 14.4(3) . . . . ?
N4 Mn2 O1 Mn1 -168.0(3) . . . . ?
O13 Mn2 O1 Mn1 -82.7(2) . . . . ?
O15 Mn2 O1 Mn1 106.9(3) . . . . ?
Mn3 Mn2 O1 Mn1 -154.3(4) . . . . ?
O4 Mn2 O1 Mn3 168.7(2) . . . . ?
N4 Mn2 O1 Mn3 -13.7(3) . . . . ?
O13 Mn2 O1 Mn3 71.6(2) . . . . ?
O15 Mn2 O1 Mn3 -98.8(2) . . . . ?
Mn1 Mn2 O1 Mn3 154.3(4) . . . . ?
Mn1 O3 N1 C2 -2.9(8) . . . . ?
Mn2 O4 N2 C3 -174.5(4) . . . . ?
Mn2 O4 N2 Mn1 2.7(6) . . . . ?
O3 N1 C2 C3 -0.2(10) . . . . ?
O3 N1 C2 C1 -177.8(5) . . . . ?
O2 C1 C2 N1 1.1(10) . . . . ?
C5 C1 C2 N1 179.6(6) . . . . ?
O2 C1 C2 C3 -177.1(6) . . . . ?
C5 C1 C2 C3 1.4(7) . . . . ?
O4 N2 C3 C2 -179.3(5) . . . . ?
Mn1 N2 C3 C2 3.7(8) . . . . ?
O4 N2 C3 C4 0.8(10) . . . . ?
Mn1 N2 C3 C4 -176.2(5) . . . . ?
N1 C2 C3 N2 -0.5(11) . . . . ?
C1 C2 C3 N2 177.4(6) . . . . ?
N1 C2 C3 C4 179.5(7) . . . . ?
C1 C2 C3 C4 -2.7(7) . . . . ?
N2 C3 C4 C5 -176.9(6) . . . . ?
C2 C3 C4 C5 3.1(7) . . . . ?
N2 C3 C4 C9 2.1(11) . . . . ?
C2 C3 C4 C9 -177.9(6) . . . . ?
C9 C4 C5 C6 1.1(10) . . . . ?
C3 C4 C5 C6 -179.7(6) . . . . ?
C9 C4 C5 C1 178.6(6) . . . . ?
C3 C4 C5 C1 -2.3(7) . . . . ?
O2 C1 C5 C6 -3.8(12) . . . . ?
C2 C1 C5 C6 177.8(7) . . . . ?
O2 C1 C5 C4 179.0(7) . . . . ?
C2 C1 C5 C4 0.6(7) . . . . ?
C4 C5 C6 C7 -2.0(11) . . . . ?
C1 C5 C6 C7 -178.9(7) . . . . ?
C5 C6 C7 C8 2.4(12) . . . . ?
C6 C7 C8 C9 -2.1(12) . . . . ?
C5 C4 C9 C8 -0.6(9) . . . . ?
C3 C4 C9 C8 -179.5(6) . . . . ?
C7 C8 C9 C4 1.1(10) . . . . ?
O4 Mn2 O6 N3 -169.3(6) . . . . ?
N4 Mn2 O6 N3 13.1(6) . . . . ?
O13 Mn2 O6 N3 -72.4(5) . . . . ?
O15 Mn2 O6 N3 98.2(5) . . . . ?
Mn3 Mn2 O6 N3 -2.5(8) . . . . ?
Mn1 Mn2 O6 N3 -155.3(4) . . . . ?
Mn2 O6 N3 C11 -9.5(9) . . . . ?
Mn3 O7 N4 C12 -150.5(5) . . . . ?
Mn3 O7 N4 Mn2 28.5(5) . . . . ?
O6 N3 C11 C12 -1.5(11) . . . . ?
O6 N3 C11 C10 -178.8(6) . . . . ?
O5 C10 C11 N3 -3.4(11) . . . . ?
C14 C10 C11 N3 174.4(6) . . . . ?
O5 C10 C11 C12 178.7(7) . . . . ?
C14 C10 C11 C12 -3.6(7) . . . . ?
O7 N4 C12 C13 0.2(11) . . . . ?
Mn2 N4 C12 C13 -178.7(5) . . . . ?
O7 N4 C12 C11 -176.1(5) . . . . ?
Mn2 N4 C12 C11 4.9(9) . . . . ?
N3 C11 C12 N4 3.3(11) . . . . ?
C10 C11 C12 N4 -179.1(6) . . . . ?
N3 C11 C12 C13 -173.8(7) . . . . ?
C10 C11 C12 C13 3.8(7) . . . . ?
N4 C12 C13 C18 -0.7(12) . . . . ?
C11 C12 C13 C18 176.1(6) . . . . ?
N4 C12 C13 C14 -179.2(7) . . . . ?
C11 C12 C13 C14 -2.5(7) . . . . ?
C18 C13 C14 C15 -0.7(10) . . . . ?
C12 C13 C14 C15 178.1(6) . . . . ?
C18 C13 C14 C10 -178.5(6) . . . . ?
C12 C13 C14 C10 0.2(7) . . . . ?
O5 C10 C14 C15 2.1(13) . . . . ?
C11 C10 C14 C15 -175.6(7) . . . . ?
O5 C10 C14 C13 179.7(7) . . . . ?
C11 C10 C14 C13 2.1(7) . . . . ?
C13 C14 C15 C16 0.5(10) . . . . ?
C10 C14 C15 C16 177.9(7) . . . . ?
C14 C15 C16 C17 -0.6(11) . . . . ?
C15 C16 C17 C18 0.9(12) . . . . ?
C14 C13 C18 C17 0.9(9) . . . . ?
C12 C13 C18 C17 -177.6(6) . . . . ?
C16 C17 C18 C13 -1.0(10) . . . . ?
Mn3 O9 N5 C20 8.0(10) . . . . ?
Mn1 O10 N6 C21 173.9(4) . . . . ?
Mn1 O10 N6 Mn3 -1.8(5) . . . . ?
O9 N5 C20 C19 176.8(6) . . . . ?
O9 N5 C20 C21 2.2(12) . . . . ?
O8 C19 C20 N5 5.0(12) . . . . ?
C23 C19 C20 N5 -172.4(7) . . . . ?
O8 C19 C20 C21 -179.3(7) . . . . ?
C23 C19 C20 C21 3.4(8) . . . . ?
O10 N6 C21 C22 4.8(9) . . . . ?
Mn3 N6 C21 C22 -179.6(5) . . . . ?
O10 N6 C21 C20 179.3(5) . . . . ?
Mn3 N6 C21 C20 -5.1(8) . . . . ?
N5 C20 C21 N6 -3.2(12) . . . . ?
C19 C20 C21 N6 -178.4(6) . . . . ?
N5 C20 C21 C22 172.4(8) . . . . ?
C19 C20 C21 C22 -2.9(7) . . . . ?
N6 C21 C22 C27 -3.9(11) . . . . ?
C20 C21 C22 C27 -179.0(6) . . . . ?
N6 C21 C22 C23 176.4(6) . . . . ?
C20 C21 C22 C23 1.3(7) . . . . ?
C27 C22 C23 C24 -0.5(9) . . . . ?
C21 C22 C23 C24 179.2(6) . . . . ?
C27 C22 C23 C19 -178.9(6) . . . . ?
C21 C22 C23 C19 0.8(7) . . . . ?
O8 C19 C23 C24 1.9(14) . . . . ?
C20 C19 C23 C24 179.2(7) . . . . ?
O8 C19 C23 C22 -180.0(7) . . . . ?
C20 C19 C23 C22 -2.6(8) . . . . ?
C22 C23 C24 C25 1.2(10) . . . . ?
C19 C23 C24 C25 179.1(7) . . . . ?
C23 C24 C25 C26 -1.5(11) . . . . ?
C24 C25 C26 C27 1.2(11) . . . . ?
C25 C26 C27 C22 -0.5(10) . . . . ?
C23 C22 C27 C26 0.2(9) . . . . ?
C21 C22 C27 C26 -179.4(6) . . . . ?
Mn3 O14 C28 O13 19.4(9) . . . . ?
Mn3 O14 C28 C29 -161.9(4) . . . . ?
Mn2 O13 C28 O14 -10.4(8) . . . . ?
Mn2 O13 C28 C29 170.9(4) . . . . ?
O17 N7 C30 C34 -2.8(10) . . . . ?
O17 N7 C30 C31 179.2(5) . . . . ?
N7 C30 C31 O18 -1.0(12) . . . . ?
C34 C30 C31 O18 -179.4(8) . . . . ?
N7 C30 C31 C32 172.5(6) . . . . ?
C34 C30 C31 C32 -6.0(7) . . . . ?
O19 N8 C32 C33 -2.7(14) . . . . ?
O19 N8 C32 C31 178.3(6) . . . . ?
O18 C31 C32 N8 -2.8(13) . . . . ?
C30 C31 C32 N8 -176.2(7) . . . . ?
O18 C31 C32 C33 177.9(8) . . . . ?
C30 C31 C32 C33 4.5(8) . . . . ?
N8 C32 C33 C34 179.6(10) . . . . ?
C31 C32 C33 C34 -1.4(9) . . . . ?
N8 C32 C33 C38 -0.9(17) . . . . ?
C31 C32 C33 C38 178.1(8) . . . . ?
C38 C33 C34 C35 1.7(11) . . . . ?
C32 C33 C34 C35 -178.7(7) . . . . ?
C38 C33 C34 C30 177.8(7) . . . . ?
C32 C33 C34 C30 -2.6(8) . . . . ?
N7 C30 C34 C35 3.0(13) . . . . ?
C31 C30 C34 C35 -178.9(8) . . . . ?
N7 C30 C34 C33 -172.6(7) . . . . ?
C31 C30 C34 C33 5.6(8) . . . . ?
C33 C34 C35 C36 -3.4(13) . . . . ?
C30 C34 C35 C36 -178.6(8) . . . . ?
C34 C35 C36 C37 2.2(16) . . . . ?
C35 C36 C37 C38 0.8(18) . . . . ?
C34 C33 C38 C37 1.2(14) . . . . ?
C32 C33 C38 C37 -178.3(10) . . . . ?
C36 C37 C38 C33 -2.5(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H111 O13 0.86 2.43 3.106(6) 136.0 .
O11 H112 O18 0.84 2.62 3.335(7) 144.5 .
O11 H112 N7 0.84 2.20 2.919(7) 143.3 .
O12 H121 O3 0.80 2.06 2.697(6) 136.7 2_665
O12 H122 N1 0.87 2.58 3.203(8) 129.6 2_665
C29 H29B O17 0.98 2.63 3.459(8) 142.8 2_666
O15 H151 O22 0.83 2.41 2.887(10) 116.7 .
O16 H161 O22 0.84 2.05 2.738(12) 139.1 .
O16 H162 O2W 0.84 2.29 3.09(2) 160.5 2_655
O17 H171 O13 0.82 1.83 2.591(5) 154.4 .
O19 H19A O1W 0.84 1.86 2.699(18) 176.7 .
O20 H201 O21 0.87 2.15 2.802(10) 131.4 1_654
O20 H202 O18 0.85 2.50 3.350(10) 178.3 2_765
O21 H211 O26 0.83 2.22 2.70(2) 116.3 2_656
O21 H212 O5 0.85 1.92 2.718(8) 155.1 .
O22 H221 O23 0.85 1.83 2.665(15) 165.1 .
O22 H222 O21 0.85 1.81 2.658(11) 173.7 2_656
O23 H231 N8 0.84 2.21 2.978(17) 150.4 1_545
O23 H232 O18 0.86 2.55 3.167(12) 130.0 1_545
O23 H232 O2W 0.86 2.22 2.87(3) 132.0 .
O26 H261 O27 0.85 1.79 2.35(3) 121.5 1_645
O26 H261 O27 0.85 2.12 2.77(4) 134.6 2_665
O26 H262 O16 0.85 2.50 3.349(18) 175.9 .
O27 H271 O2 0.84 2.05 2.80(2) 148.5 .
O27 H272 O1W 0.85 1.95 2.80(3) 177.2 .
O1W H1WB O9 0.90 2.30 2.863(8) 120.9 1_465
O1W H1WA O26 0.90 2.09 2.55(3) 110.4 1_465
O1W H1WB O9 0.90 2.30 2.863(8) 120.9 1_465
O1W H1WB N5 0.90 2.43 3.076(14) 129.7 1_465
O2W H2WA N1 0.90 2.29 2.903(9) 124.9 1_545
O2W H2WA O16 0.90 2.43 3.09(2) 129.8 2_655
O2W H2WA N1 0.90 2.29 2.903(9) 124.9 1_545
O2W H2WB O20 0.91 2.10 2.70(3) 122.9 2_755

_refine_diff_density_max         0.989
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.108



# start Validation Reply Form
_vrf_PLAT910_CCDC1888015         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         22 Note 
RESPONSE: Theta min = 3.53 deg. The theta value of the missing reflections 
are less than 3.53 deg. Therefore, the related reflections were excluded.                                           .
;
# end Validation Reply Form
####################################################################### 
# 
# 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_CCDC1888016
_database_code_depnum_ccdc_archive 'CCDC 1888016'
loop_
_audit_author_name
_audit_author_address
'Zilu Chen' 'Guangxi Normal University'
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2021-11-08 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         'C41 H43 Mn3 N6 Na2 O20, (C4 H8 O)'
_chemical_formula_sum            'C45 H51 Mn3 N6 Na2 O21'
_chemical_formula_weight         1222.71

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'
Na Na 0.0362 0.0249 '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                   13.5020(7)
_cell_length_b                   14.1079(8)
_cell_length_c                   15.3728(7)
_cell_angle_alpha                84.810(4)
_cell_angle_beta                 68.896(4)
_cell_angle_gamma                77.273(5)
_cell_volume                     2664.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7233
_cell_measurement_theta_min      3.6990
_cell_measurement_theta_max      27.6560

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.799
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23836
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.286
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             9216
_reflns_number_gt                7035
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0714P)²+5.5276P] 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         9216
_refine_ls_number_parameters     731
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1847
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.191
_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
Mn1 Mn 0.68458(5) 0.30127(5) 0.87431(5) 0.01602(19) Uani 1 1 d . . . . .
Mn2 Mn 0.91107(5) 0.14534(5) 0.82764(5) 0.01664(19) Uani 1 1 d . . . . .
Mn3 Mn 0.89008(5) 0.33589(5) 0.69798(5) 0.0180(2) Uani 1 1 d . . . . .
Na1 Na 0.5000 0.5000 1.0000 0.0235(6) Uani 1 2 d S . P . .
Na2 Na 1.0000 0.0000 1.0000 0.0255(6) Uani 1 2 d S . P . .
Na3 Na 0.9760(3) 0.5369(2) 0.6714(3) 0.0907(13) Uani 1 1 d . . . . .
O1 O 0.8346(2) 0.2698(2) 0.8097(2) 0.0161(7) Uani 1 1 d . . . . .
O2 O 0.3008(3) 0.1784(3) 0.9334(3) 0.0383(10) Uani 1 1 d . . . . .
O3 O 0.5314(2) 0.3360(2) 0.9355(2) 0.0197(7) Uani 1 1 d . . . . .
N1 N 0.4541(3) 0.2913(3) 0.9339(3) 0.0202(9) Uani 1 1 d . . . . .
O4 O 0.7673(2) 0.0923(2) 0.8503(2) 0.0209(7) Uani 1 1 d . . . . .
N2 N 0.6764(3) 0.1596(3) 0.8698(3) 0.0165(8) Uani 1 1 d . . . . .
C1 C 0.3969(4) 0.1463(4) 0.9148(3) 0.0252(11) Uani 1 1 d . . . . .
C2 C 0.4823(4) 0.2020(4) 0.9084(3) 0.0202(10) Uani 1 1 d . . . . .
C3 C 0.5863(4) 0.1344(3) 0.8823(3) 0.0178(10) Uani 1 1 d . . . . .
C4 C 0.5661(4) 0.0363(4) 0.8777(3) 0.0206(10) Uani 1 1 d . . . . .
C5 C 0.6359(4) -0.0524(4) 0.8607(3) 0.0251(11) Uani 1 1 d . . . . .
H5 H 0.7113 -0.0576 0.8472 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5933(5) -0.1345(4) 0.8636(4) 0.0316(13) Uani 1 1 d . . . . .
H6 H 0.6403 -0.1966 0.8522 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4830(5) -0.1272(4) 0.8830(4) 0.0326(13) Uani 1 1 d . . . . .
H7 H 0.4559 -0.1842 0.8842 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4126(4) -0.0387(4) 0.9004(4) 0.0287(12) Uani 1 1 d . . . . .
H8 H 0.3372 -0.0339 0.9145 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4549(4) 0.0436(4) 0.8968(3) 0.0245(11) Uani 1 1 d . . . . .
O5 O 1.1384(7) -0.2068(5) 0.6480(5) 0.128(3) Uani 1 1 d . U . . .
O6 O 0.9831(3) 0.0184(2) 0.8466(2) 0.0236(8) Uani 1 1 d . . . . .
N3 N 1.0357(4) -0.0565(3) 0.7889(3) 0.0412(13) Uani 1 1 d . . . . .
O7 O 0.9639(3) 0.2034(3) 0.6310(2) 0.0286(8) Uani 1 1 d . . . . .
N4 N 0.9776(3) 0.1274(3) 0.6860(3) 0.0215(9) Uani 1 1 d . . . . .
C10 C 1.1209(9) -0.1195(5) 0.6321(5) 0.091(4) Uani 1 1 d . . . . .
C11 C 1.0575(5) -0.0397(4) 0.7007(4) 0.0421(15) Uani 1 1 d . . . . .
C12 C 1.0380(4) 0.0466(4) 0.6479(3) 0.0223(11) Uani 1 1 d . . . . .
C13 C 1.0958(4) 0.0250(4) 0.5481(4) 0.0261(12) Uani 1 1 d . . . . .
C14 C 1.1041(5) 0.0836(5) 0.4700(4) 0.0380(14) Uani 1 1 d . . . . .
H14 H 1.0696 0.1502 0.4750 0.046 Uiso 1 1 calc R U . . .
C15 C 1.1655(5) 0.0410(5) 0.3827(4) 0.0423(15) Uani 1 1 d . . . . .
H15 H 1.1732 0.0802 0.3280 0.051 Uiso 1 1 calc R U . . .
C16 C 1.2149(5) -0.0560(5) 0.3741(4) 0.0420(16) Uani 1 1 d . . . . .
H16 H 1.2552 -0.0830 0.3141 0.050 Uiso 1 1 calc R U . . .
C17 C 1.2057(6) -0.1134(5) 0.4526(4) 0.0553(19) Uani 1 1 d . . . . .
H17 H 1.2398 -0.1802 0.4478 0.066 Uiso 1 1 calc R U . . .
C18 C 1.1455(6) -0.0717(5) 0.5389(4) 0.0480(17) Uani 1 1 d . . . . .
O8 O 0.8338(3) 0.4549(3) 0.3587(3) 0.0425(10) Uani 1 1 d . . . . .
O9 O 0.9474(3) 0.4054(3) 0.5847(2) 0.0241(8) Uani 1 1 d . . . . .
N5 N 0.9168(3) 0.4209(3) 0.5092(3) 0.0257(10) Uani 1 1 d . . . . .
O10 O 0.6616(2) 0.3261(3) 0.7437(2) 0.0237(8) Uani 1 1 d . . . . .
N6 N 0.7468(3) 0.3475(3) 0.6756(3) 0.0188(9) Uani 1 1 d . . . . .
C19 C 0.7864(4) 0.4228(4) 0.4353(4) 0.0293(12) Uani 1 1 d . . . . .
C20 C 0.8245(4) 0.4031(4) 0.5165(3) 0.0242(11) Uani 1 1 d . . . . .
C21 C 0.7380(4) 0.3723(4) 0.5951(3) 0.0209(10) Uani 1 1 d . . . . .
C22 C 0.6478(4) 0.3717(4) 0.5630(3) 0.0245(11) Uani 1 1 d . . . . .
C23 C 0.5476(4) 0.3469(4) 0.6098(4) 0.0343(13) Uani 1 1 d . . . . .
H23 H 0.5264 0.3291 0.6740 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4793(5) 0.3488(6) 0.5600(5) 0.0505(18) Uani 1 1 d . . . . .
H24 H 0.4103 0.3326 0.5908 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5107(6) 0.3741(7) 0.4653(5) 0.065(2) Uani 1 1 d . . . . .
H25 H 0.4636 0.3737 0.4321 0.078 Uiso 1 1 calc R U . . .
C26 C 0.6101(5) 0.3997(6) 0.4200(4) 0.0525(18) Uani 1 1 d . . . . .
H26 H 0.6311 0.4180 0.3559 0.063 Uiso 1 1 calc R U . . .
C27 C 0.6779(4) 0.3986(4) 0.4683(4) 0.0325(13) Uani 1 1 d . . . . .
O11 O 0.7153(3) 0.2651(2) 1.0074(2) 0.0219(7) Uani 1 1 d . . . . .
O12 O 0.8717(3) 0.1564(3) 0.9665(2) 0.0233(8) Uani 1 1 d . . . . .
C28 C 0.7903(4) 0.2079(4) 1.0257(3) 0.0211(11) Uani 1 1 d . . . . .
C29 C 0.7831(5) 0.1946(5) 1.1267(4) 0.0388(14) Uani 1 1 d . . . . .
H29A H 0.7120 0.2287 1.1671 0.058 Uiso 1 1 calc R U . . .
H29B H 0.8400 0.2214 1.1353 0.058 Uiso 1 1 calc R U . . .
H29C H 0.7927 0.1253 1.1430 0.058 Uiso 1 1 calc R U . . .
O13 O 1.0524(3) 0.2144(3) 0.8061(2) 0.0258(8) Uani 1 1 d . . . . .
O14 O 1.0243(3) 0.3482(3) 0.7211(2) 0.0260(8) Uani 1 1 d . . . . .
C30 C 1.0770(4) 0.2911(4) 0.7655(4) 0.0246(11) Uani 1 1 d . . . . .
C31 C 1.1795(5) 0.3182(5) 0.7655(5) 0.0451(16) Uani 1 1 d . . . . .
H31A H 1.1847 0.3062 0.8276 0.068 Uiso 1 1 calc R U . . .
H31B H 1.1775 0.3872 0.7490 0.068 Uiso 1 1 calc R U . . .
H31C H 1.2426 0.2788 0.7197 0.068 Uiso 1 1 calc R U . . .
O15 O 0.8215(3) 0.4748(2) 0.7707(2) 0.0264(8) Uani 1 1 d . . . . .
O16 O 0.6811(3) 0.4408(2) 0.8918(2) 0.0224(8) Uani 1 1 d . . . . .
C32 C 0.7446(4) 0.4962(4) 0.8434(4) 0.0309(13) Uani 1 1 d . . . . .
C33 C 0.7152(7) 0.5988(5) 0.8772(6) 0.089(4) Uani 1 1 d . . . . .
H33A H 0.7700 0.6350 0.8379 0.134 Uiso 1 1 calc R U . . .
H33B H 0.7123 0.5983 0.9419 0.134 Uiso 1 1 calc R U . . .
H33C H 0.6442 0.6301 0.8740 0.134 Uiso 1 1 calc R U . . .
O17 O 0.4529(3) 0.5919(3) 0.8824(3) 0.0360(9) Uani 1 1 d . . . . .
H17A H 0.3935 0.6304 0.9094 0.054 Uiso 1 1 d R U . . .
C34 C 0.4392(5) 0.5515(5) 0.8082(4) 0.0441(15) Uani 1 1 d . . . . .
H34A H 0.5038 0.5005 0.7790 0.053 Uiso 1 1 calc R U . . .
H34B H 0.4350 0.6029 0.7605 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3407(6) 0.5084(5) 0.8363(5) 0.0582(19) Uani 1 1 d . . . . .
H35A H 0.3422 0.4600 0.8860 0.087 Uiso 1 1 calc R U . . .
H35B H 0.3394 0.4772 0.7825 0.087 Uiso 1 1 calc R U . . .
H35C H 0.2758 0.5597 0.8591 0.087 Uiso 1 1 calc R U . . .
O18 O 0.8613(3) -0.0825(3) 1.0759(3) 0.0406(10) Uani 1 1 d . . . . .
H18A H 0.8792 -0.1225 1.1141 0.061 Uiso 1 1 d R U . . .
H18B H 0.8500 -0.1123 1.0365 0.061 Uiso 1 1 d R U . . .
O191 O 0.9454(9) 0.6754(8) 0.7329(10) 0.132(5) Uani 0.535(9) 1 d D U P A 1
H191 H 1.0117 0.6834 0.7102 0.198 Uiso 0.535(9) 1 d R U P A 1
C361 C 0.9073(17) 0.7721(10) 0.7667(10) 0.099(6) Uani 0.535(9) 1 d D U P A 1
H36A H 0.8302 0.7917 0.7784 0.119 Uiso 0.535(9) 1 d R U P A 1
H36B H 0.9425 0.8237 0.7320 0.119 Uiso 0.535(9) 1 d R U P A 1
C371 C 0.8843(14) 0.7882(13) 0.8687(10) 0.073(5) Uani 0.535(9) 1 d D U P A 1
H37A H 0.9344 0.7394 0.8906 0.110 Uiso 0.535(9) 1 calc R U P A 1
H37B H 0.8095 0.7823 0.9051 0.110 Uiso 0.535(9) 1 calc R U P A 1
H37C H 0.8940 0.8533 0.8765 0.110 Uiso 0.535(9) 1 calc R U P A 1
O192 O 0.9876(9) 0.5548(9) 0.8459(8) 0.074(4) Uani 0.465(9) 1 d D . P A 2
H192 H 0.9749 0.5105 0.8952 0.111 Uiso 0.465(9) 1 d R U P A 2
C362 C 1.0225(13) 0.6468(10) 0.8389(12) 0.078(6) Uani 0.465(9) 1 d D . P A 2
H36C H 1.0157 0.6826 0.7822 0.094 Uiso 0.465(9) 1 calc R U P A 2
H36D H 1.0997 0.6340 0.8331 0.094 Uiso 0.465(9) 1 calc R U P A 2
C372 C 0.9553(19) 0.7081(18) 0.9233(18) 0.128(9) Uani 0.465(9) 1 d D U P A 2
H37D H 0.8784 0.7172 0.9314 0.192 Uiso 0.465(9) 1 calc R U P A 2
H37E H 0.9761 0.7715 0.9147 0.192 Uiso 0.465(9) 1 calc R U P A 2
H37F H 0.9675 0.6755 0.9786 0.192 Uiso 0.465(9) 1 calc R U P A 2
O20 O 0.8216(10) 0.6483(9) 0.5974(10) 0.199(4) Uani 1 1 d D U . . .
C40 C 0.7871(15) 0.6787(13) 0.5164(10) 0.192(5) Uani 1 1 d D U . . .
H40A H 0.7571 0.6265 0.5021 0.230 Uiso 1 1 calc R U . . .
H40B H 0.8513 0.6875 0.4615 0.230 Uiso 1 1 calc R U . . .
C41 C 0.7038(14) 0.7711(12) 0.5327(11) 0.173(4) Uani 1 1 d D U . . .
H41A H 0.6519 0.7734 0.5002 0.208 Uiso 1 1 calc R U . . .
H41B H 0.7360 0.8298 0.5171 0.208 Uiso 1 1 calc R U . . .
C42 C 0.6551(14) 0.7534(13) 0.6373(11) 0.174(5) Uani 1 1 d D U . . .
H42A H 0.6600 0.8080 0.6708 0.209 Uiso 1 1 calc R U . . .
H42B H 0.5775 0.7519 0.6541 0.209 Uiso 1 1 calc R U . . .
C43 C 0.7115(13) 0.6601(14) 0.6680(11) 0.210(5) Uani 1 1 d D U . . .
H43A H 0.7125 0.6652 0.7314 0.252 Uiso 1 1 calc R U . . .
H43B H 0.6769 0.6055 0.6667 0.252 Uiso 1 1 calc R U . . .
O21 O 0.3802(7) 0.1349(7) 0.6193(7) 0.146(3) Uani 1 1 d D U . . .
C44 C 0.4794(10) 0.0978(9) 0.6372(10) 0.132(4) Uani 1 1 d D U . . .
H44A H 0.4749 0.1213 0.6976 0.158 Uiso 1 1 calc R U . . .
H44B H 0.5419 0.1173 0.5870 0.158 Uiso 1 1 calc R U . . .
C45 C 0.4889(11) -0.0104(9) 0.6397(10) 0.134(4) Uani 1 1 d D U . . .
H45A H 0.5108 -0.0383 0.6930 0.161 Uiso 1 1 calc R U . . .
H45B H 0.5462 -0.0384 0.5818 0.161 Uiso 1 1 calc R U . . .
C46 C 0.3836(11) -0.0383(10) 0.6488(11) 0.161(4) Uani 1 1 d D U . . .
H46A H 0.3909 -0.0751 0.5942 0.193 Uiso 1 1 calc R U . . .
H46B H 0.3558 -0.0763 0.7066 0.193 Uiso 1 1 calc R U . . .
C47 C 0.3146(11) 0.0608(9) 0.6524(12) 0.161(4) Uani 1 1 d D U . . .
H47A H 0.2697 0.0626 0.6134 0.194 Uiso 1 1 calc R U . . .
H47B H 0.2651 0.0750 0.7174 0.194 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
Mn1 O1 1.876(3) . ?
Mn1 O3 1.907(3) . ?
Mn1 O16 1.998(3) . ?
Mn1 N2 2.034(4) . ?
Mn1 O10 2.127(3) . ?
Mn1 O11 2.224(3) . ?
Mn1 Mn3 3.1979(9) . ?
Mn1 Mn2 3.2322(10) . ?
Mn1 Na1 3.4984(7) . ?
Mn2 O1 1.883(3) . ?
Mn2 O6 1.892(3) . ?
Mn2 O12 2.017(3) . ?
Mn2 N4 2.051(4) . ?
Mn2 O4 2.134(3) . ?
Mn2 O13 2.237(3) . ?
Mn2 Mn3 3.2221(10) . ?
Mn2 Na2 3.5902(7) . ?
Mn3 O1 1.863(3) . ?
Mn3 O9 1.910(3) . ?
Mn3 O14 2.014(3) . ?
Mn3 N6 2.053(4) . ?
Mn3 O7 2.083(4) . ?
Mn3 O15 2.191(3) . ?
Mn3 Na3 3.233(3) . ?
Na1 O17 2.322(4) 2_667 ?
Na1 O17 2.322(4) . ?
Na1 O16 2.422(3) 2_667 ?
Na1 O16 2.422(3) . ?
Na1 O3 2.489(3) 2_667 ?
Na1 O3 2.489(3) . ?
Na1 Mn1 3.4984(7) 2_667 ?
Na2 O18 2.316(4) . ?
Na2 O18 2.316(4) 2_757 ?
Na2 O6 2.435(3) . ?
Na2 O6 2.435(3) 2_757 ?
Na2 O12 2.624(3) 2_757 ?
Na2 O12 2.624(3) . ?
Na2 Mn2 3.5902(7) 2_757 ?
Na3 O191 2.141(10) . ?
Na3 O15 2.392(4) . ?
Na3 O8 2.467(5) 2_766 ?
Na3 O9 2.549(5) . ?
Na3 O14 2.706(5) . ?
Na3 N5 2.709(5) 2_766 ?
Na3 O192 2.779(12) . ?
Na3 O20 2.838(13) . ?
Na3 H191 2.3946 . ?
O2 C1 1.211(6) . ?
O3 N1 1.342(5) . ?
N1 C2 1.287(6) . ?
O4 N2 1.331(5) . ?
N2 C3 1.287(6) . ?
C1 C9 1.485(7) . ?
C1 C2 1.504(6) . ?
C2 C3 1.454(7) . ?
C3 C4 1.481(6) . ?
C4 C5 1.372(7) . ?
C4 C9 1.404(7) . ?
C5 C6 1.394(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(7) . ?
C8 H8 0.9500 . ?
O5 C10 1.221(9) . ?
O6 N3 1.340(6) . ?
N3 C11 1.292(7) . ?
O7 N4 1.326(5) . ?
N4 C12 1.294(6) . ?
C10 C18 1.484(10) . ?
C10 C11 1.501(9) . ?
C11 C12 1.429(8) . ?
C12 C13 1.475(7) . ?
C13 C18 1.376(8) . ?
C13 C14 1.379(8) . ?
C14 C15 1.404(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(8) . ?
C17 H17 0.9500 . ?
O8 C19 1.221(6) . ?
O8 Na3 2.467(5) 2_766 ?
O9 N5 1.351(5) . ?
N5 C20 1.289(7) . ?
N5 Na3 2.709(5) 2_766 ?
O10 N6 1.319(5) . ?
N6 C21 1.296(6) . ?
C19 C27 1.473(8) . ?
C19 C20 1.496(7) . ?
C20 C21 1.458(7) . ?
C21 C22 1.471(7) . ?
C22 C23 1.390(7) . ?
C22 C27 1.404(7) . ?
C23 C24 1.389(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.369(8) . ?
C26 H26 0.9500 . ?
O11 C28 1.250(6) . ?
O12 C28 1.270(6) . ?
C28 C29 1.517(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O13 C30 1.248(6) . ?
O14 C30 1.272(6) . ?
C30 C31 1.514(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O15 C32 1.227(6) . ?
O16 C32 1.277(6) . ?
C32 C33 1.503(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O17 C34 1.405(7) . ?
O17 H17A 0.8488 . ?
C34 C35 1.490(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O18 H18A 0.8401 . ?
O18 H18B 0.8400 . ?
O191 C361 1.421(9) . ?
O191 H191 0.8649 . ?
C361 C371 1.514(9) . ?
C361 H36A 0.9700 . ?
C361 H36B 0.9700 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
O192 C362 1.458(9) . ?
O192 H192 0.9300 . ?
C362 C372 1.504(10) . ?
C362 H36C 0.9900 . ?
C362 H36D 0.9900 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
O20 C43 1.475(9) . ?
O20 C40 1.477(9) . ?
C40 C41 1.496(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.523(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.497(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
O21 C44 1.440(8) . ?
O21 C47 1.458(9) . ?
C44 C45 1.501(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.512(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.493(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O3 177.63(14) . . ?
O1 Mn1 O16 95.00(13) . . ?
O3 Mn1 O16 84.34(13) . . ?
O1 Mn1 N2 89.67(14) . . ?
O3 Mn1 N2 91.14(14) . . ?
O16 Mn1 N2 174.16(14) . . ?
O1 Mn1 O10 88.67(13) . . ?
O3 Mn1 O10 89.11(13) . . ?
O16 Mn1 O10 94.31(14) . . ?
N2 Mn1 O10 89.30(14) . . ?
O1 Mn1 O11 88.99(13) . . ?
O3 Mn1 O11 93.26(13) . . ?
O16 Mn1 O11 89.13(13) . . ?
N2 Mn1 O11 87.43(14) . . ?
O10 Mn1 O11 176.00(13) . . ?
O1 Mn1 Mn3 31.10(10) . . ?
O3 Mn1 Mn3 146.59(11) . . ?
O16 Mn1 Mn3 79.68(9) . . ?
N2 Mn1 Mn3 106.07(11) . . ?
O10 Mn1 Mn3 63.31(8) . . ?
O11 Mn1 Mn3 115.47(9) . . ?
O1 Mn1 Mn2 30.77(10) . . ?
O3 Mn1 Mn2 151.04(11) . . ?
O16 Mn1 Mn2 119.61(10) . . ?
N2 Mn1 Mn2 63.72(10) . . ?
O10 Mn1 Mn2 103.85(9) . . ?
O11 Mn1 Mn2 72.61(9) . . ?
Mn3 Mn1 Mn2 60.14(2) . . ?
O1 Mn1 Na1 136.28(10) . . ?
O3 Mn1 Na1 43.50(9) . . ?
O16 Mn1 Na1 42.15(9) . . ?
N2 Mn1 Na1 132.58(10) . . ?
O10 Mn1 Na1 100.63(10) . . ?
O11 Mn1 Na1 83.30(9) . . ?
Mn3 Mn1 Na1 119.90(2) . . ?
Mn2 Mn1 Na1 150.83(3) . . ?
O1 Mn2 O6 177.86(14) . . ?
O1 Mn2 O12 96.23(14) . . ?
O6 Mn2 O12 83.70(14) . . ?
O1 Mn2 N4 89.79(15) . . ?
O6 Mn2 N4 90.58(16) . . ?
O12 Mn2 N4 170.30(15) . . ?
O1 Mn2 O4 87.85(13) . . ?
O6 Mn2 O4 90.00(14) . . ?
O12 Mn2 O4 90.27(13) . . ?
N4 Mn2 O4 97.58(14) . . ?
O1 Mn2 O13 87.21(13) . . ?
O6 Mn2 O13 94.93(14) . . ?
O12 Mn2 O13 88.78(13) . . ?
N4 Mn2 O13 83.90(14) . . ?
O4 Mn2 O13 174.84(13) . . ?
O1 Mn2 Mn3 30.50(9) . . ?
O6 Mn2 Mn3 150.69(10) . . ?
O12 Mn2 Mn3 121.07(10) . . ?
N4 Mn2 Mn3 62.53(12) . . ?
O4 Mn2 Mn3 104.15(9) . . ?
O13 Mn2 Mn3 72.10(9) . . ?
O1 Mn2 Mn1 30.64(9) . . ?
O6 Mn2 Mn1 147.46(11) . . ?
O12 Mn2 Mn1 80.44(10) . . ?
N4 Mn2 Mn1 108.28(12) . . ?
O4 Mn2 Mn1 62.00(9) . . ?
O13 Mn2 Mn1 112.84(10) . . ?
Mn3 Mn2 Mn1 59.40(2) . . ?
O1 Mn2 Na2 141.25(10) . . ?
O6 Mn2 Na2 39.13(10) . . ?
O12 Mn2 Na2 45.94(10) . . ?
N4 Mn2 Na2 126.59(12) . . ?
O4 Mn2 Na2 98.56(9) . . ?
O13 Mn2 Na2 84.40(9) . . ?
Mn3 Mn2 Na2 154.17(3) . . ?
Mn1 Mn2 Na2 124.25(2) . . ?
O1 Mn3 O9 178.92(15) . . ?
O1 Mn3 O14 94.39(14) . . ?
O9 Mn3 O14 84.92(14) . . ?
O1 Mn3 N6 89.60(14) . . ?
O9 Mn3 N6 90.96(15) . . ?
O14 Mn3 N6 170.69(16) . . ?
O1 Mn3 O7 89.69(14) . . ?
O9 Mn3 O7 91.17(14) . . ?
O14 Mn3 O7 92.91(15) . . ?
N6 Mn3 O7 95.52(15) . . ?
O1 Mn3 O15 90.14(13) . . ?
O9 Mn3 O15 88.97(14) . . ?
O14 Mn3 O15 83.54(14) . . ?
N6 Mn3 O15 88.05(14) . . ?
O7 Mn3 O15 176.42(14) . . ?
O1 Mn3 Mn1 31.34(9) . . ?
O9 Mn3 Mn1 148.66(11) . . ?
O14 Mn3 Mn1 117.86(10) . . ?
N6 Mn3 Mn1 63.07(11) . . ?
O7 Mn3 Mn1 107.65(10) . . ?
O15 Mn3 Mn1 73.80(9) . . ?
O1 Mn3 Mn2 30.86(9) . . ?
O9 Mn3 Mn2 149.58(11) . . ?
O14 Mn3 Mn2 81.35(10) . . ?
N6 Mn3 Mn2 106.05(11) . . ?
O7 Mn3 Mn2 62.75(10) . . ?
O15 Mn3 Mn2 116.07(10) . . ?
Mn1 Mn3 Mn2 60.46(2) . . ?
O1 Mn3 Na3 126.90(12) . . ?
O9 Mn3 Na3 52.02(12) . . ?
O14 Mn3 Na3 56.51(13) . . ?
N6 Mn3 Na3 114.56(14) . . ?
O7 Mn3 Na3 130.26(11) . . ?
O15 Mn3 Na3 47.72(10) . . ?
Mn1 Mn3 Na3 120.95(6) . . ?
Mn2 Mn3 Na3 133.85(9) . . ?
O17 Na1 O17 180.0 2_667 . ?
O17 Na1 O16 90.86(12) 2_667 2_667 ?
O17 Na1 O16 89.14(12) . 2_667 ?
O17 Na1 O16 89.14(12) 2_667 . ?
O17 Na1 O16 90.86(12) . . ?
O16 Na1 O16 180.0 2_667 . ?
O17 Na1 O3 98.12(12) 2_667 2_667 ?
O17 Na1 O3 81.88(12) . 2_667 ?
O16 Na1 O3 64.54(10) 2_667 2_667 ?
O16 Na1 O3 115.46(10) . 2_667 ?
O17 Na1 O3 81.88(12) 2_667 . ?
O17 Na1 O3 98.12(12) . . ?
O16 Na1 O3 115.46(10) 2_667 . ?
O16 Na1 O3 64.54(10) . . ?
O3 Na1 O3 180.0 2_667 . ?
O17 Na1 Mn1 78.86(9) 2_667 . ?
O17 Na1 Mn1 101.14(9) . . ?
O16 Na1 Mn1 146.38(8) 2_667 . ?
O16 Na1 Mn1 33.62(8) . . ?
O3 Na1 Mn1 148.17(7) 2_667 . ?
O3 Na1 Mn1 31.83(7) . . ?
O17 Na1 Mn1 101.14(9) 2_667 2_667 ?
O17 Na1 Mn1 78.86(9) . 2_667 ?
O16 Na1 Mn1 33.62(8) 2_667 2_667 ?
O16 Na1 Mn1 146.38(8) . 2_667 ?
O3 Na1 Mn1 31.83(7) 2_667 2_667 ?
O3 Na1 Mn1 148.17(7) . 2_667 ?
Mn1 Na1 Mn1 179.999(16) . 2_667 ?
O18 Na2 O18 180.0 . 2_757 ?
O18 Na2 O6 99.24(13) . . ?
O18 Na2 O6 80.76(13) 2_757 . ?
O18 Na2 O6 80.76(13) . 2_757 ?
O18 Na2 O6 99.24(13) 2_757 2_757 ?
O6 Na2 O6 180.00(16) . 2_757 ?
O18 Na2 O12 85.44(12) . 2_757 ?
O18 Na2 O12 94.56(12) 2_757 2_757 ?
O6 Na2 O12 118.03(10) . 2_757 ?
O6 Na2 O12 61.97(10) 2_757 2_757 ?
O18 Na2 O12 94.56(12) . . ?
O18 Na2 O12 85.44(12) 2_757 . ?
O6 Na2 O12 61.97(10) . . ?
O6 Na2 O12 118.03(10) 2_757 . ?
O12 Na2 O12 180.0 2_757 . ?
O18 Na2 Mn2 76.18(10) . 2_757 ?
O18 Na2 Mn2 103.82(10) 2_757 2_757 ?
O6 Na2 Mn2 150.65(8) . 2_757 ?
O6 Na2 Mn2 29.35(8) 2_757 2_757 ?
O12 Na2 Mn2 33.54(7) 2_757 2_757 ?
O12 Na2 Mn2 146.46(7) . 2_757 ?
O18 Na2 Mn2 103.82(10) . . ?
O18 Na2 Mn2 76.18(10) 2_757 . ?
O6 Na2 Mn2 29.35(8) . . ?
O6 Na2 Mn2 150.65(8) 2_757 . ?
O12 Na2 Mn2 146.46(7) 2_757 . ?
O12 Na2 Mn2 33.54(7) . . ?
Mn2 Na2 Mn2 180.0 2_757 . ?
O191 Na3 O15 100.9(3) . . ?
O191 Na3 O8 82.5(4) . 2_766 ?
O15 Na3 O8 146.2(2) . 2_766 ?
O191 Na3 O9 157.7(5) . . ?
O15 Na3 O9 71.25(13) . . ?
O8 Na3 O9 115.97(17) 2_766 . ?
O191 Na3 O14 136.6(5) . . ?
O15 Na3 O14 66.41(13) . . ?
O8 Na3 O14 87.94(18) 2_766 . ?
O9 Na3 O14 60.48(12) . . ?
O191 Na3 N5 100.2(4) . 2_766 ?
O15 Na3 N5 142.6(2) . 2_766 ?
O8 Na3 N5 67.29(14) 2_766 2_766 ?
O9 Na3 N5 77.63(15) . 2_766 ?
O14 Na3 N5 114.78(15) . 2_766 ?
O15 Na3 O192 78.8(3) . . ?
O8 Na3 O192 74.7(3) 2_766 . ?
O9 Na3 O192 136.3(3) . . ?
O14 Na3 O192 78.7(3) . . ?
N5 Na3 O192 138.5(3) 2_766 . ?
O191 Na3 O20 78.5(6) . . ?
O15 Na3 O20 82.1(3) . . ?
O8 Na3 O20 131.0(3) 2_766 . ?
O9 Na3 O20 79.8(3) . . ?
O14 Na3 O20 134.9(3) . . ?
N5 Na3 O20 72.3(3) 2_766 . ?
O192 Na3 O20 127.2(4) . . ?
O191 Na3 Mn3 143.2(3) . . ?
O15 Na3 Mn3 42.67(9) . . ?
O8 Na3 Mn3 123.80(17) 2_766 . ?
O9 Na3 Mn3 36.20(8) . . ?
O14 Na3 Mn3 38.37(8) . . ?
N5 Na3 Mn3 113.21(14) 2_766 . ?
O192 Na3 Mn3 101.2(3) . . ?
O20 Na3 Mn3 96.8(3) . . ?
O191 Na3 H191 21.0 . . ?
O15 Na3 H191 120.3 . . ?
O8 Na3 H191 62.0 2_766 . ?
O9 Na3 H191 163.5 . . ?
O14 Na3 H191 133.3 . . ?
N5 Na3 H191 87.0 2_766 . ?
O20 Na3 H191 89.9 . . ?
Mn3 Na3 H191 159.8 . . ?
Mn3 O1 Mn1 117.56(16) . . ?
Mn3 O1 Mn2 118.65(15) . . ?
Mn1 O1 Mn2 118.59(16) . . ?
N1 O3 Mn1 129.1(3) . . ?
N1 O3 Na1 125.6(2) . . ?
Mn1 O3 Na1 104.67(13) . . ?
C2 N1 O3 118.0(4) . . ?
N2 O4 Mn2 115.4(3) . . ?
C3 N2 O4 119.6(4) . . ?
C3 N2 Mn1 121.5(3) . . ?
O4 N2 Mn1 118.9(3) . . ?
O2 C1 C9 127.7(5) . . ?
O2 C1 C2 127.0(5) . . ?
C9 C1 C2 105.3(4) . . ?
N1 C2 C3 131.9(4) . . ?
N1 C2 C1 119.7(4) . . ?
C3 C2 C1 107.9(4) . . ?
N2 C3 C2 123.5(4) . . ?
N2 C3 C4 128.8(4) . . ?
C2 C3 C4 107.7(4) . . ?
C5 C4 C9 120.6(5) . . ?
C5 C4 C3 130.6(4) . . ?
C9 C4 C3 108.7(4) . . ?
C4 C5 C6 118.2(5) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 118.2(5) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C8 C9 C4 120.9(5) . . ?
C8 C9 C1 128.8(5) . . ?
C4 C9 C1 110.2(4) . . ?
N3 O6 Mn2 132.1(3) . . ?
N3 O6 Na2 115.9(3) . . ?
Mn2 O6 Na2 111.52(15) . . ?
C11 N3 O6 117.5(5) . . ?
N4 O7 Mn3 115.7(3) . . ?
C12 N4 O7 118.5(4) . . ?
C12 N4 Mn2 122.6(3) . . ?
O7 N4 Mn2 118.7(3) . . ?
O5 C10 C18 126.5(7) . . ?
O5 C10 C11 127.6(7) . . ?
C18 C10 C11 105.4(6) . . ?
N3 C11 C12 132.7(5) . . ?
N3 C11 C10 120.1(6) . . ?
C12 C11 C10 107.1(5) . . ?
N4 C12 C11 123.0(5) . . ?
N4 C12 C13 128.5(5) . . ?
C11 C12 C13 108.4(4) . . ?
C18 C13 C14 120.1(5) . . ?
C18 C13 C12 109.0(5) . . ?
C14 C13 C12 130.9(5) . . ?
C13 C14 C15 117.6(6) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
C16 C15 C14 121.9(6) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 118.5(6) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C13 C18 C17 122.2(6) . . ?
C13 C18 C10 109.8(5) . . ?
C17 C18 C10 128.1(6) . . ?
C19 O8 Na3 115.3(4) . 2_766 ?
N5 O9 Mn3 130.1(3) . . ?
N5 O9 Na3 125.1(3) . . ?
Mn3 O9 Na3 91.78(15) . . ?
C20 N5 O9 118.2(4) . . ?
C20 N5 Na3 109.0(3) . 2_766 ?
O9 N5 Na3 132.3(3) . 2_766 ?
N6 O10 Mn1 113.4(3) . . ?
C21 N6 O10 118.3(4) . . ?
C21 N6 Mn3 122.0(3) . . ?
O10 N6 Mn3 119.7(3) . . ?
O8 C19 C27 127.3(5) . . ?
O8 C19 C20 127.2(5) . . ?
C27 C19 C20 105.5(4) . . ?
N5 C20 C21 132.3(5) . . ?
N5 C20 C19 119.6(4) . . ?
C21 C20 C19 107.9(4) . . ?
N6 C21 C20 123.0(4) . . ?
N6 C21 C22 129.4(4) . . ?
C20 C21 C22 107.5(4) . . ?
C23 C22 C27 120.5(5) . . ?
C23 C22 C21 130.7(5) . . ?
C27 C22 C21 108.8(4) . . ?
C24 C23 C22 118.2(5) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C23 C24 C25 121.0(6) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.4(6) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C22 120.8(5) . . ?
C26 C27 C19 129.0(5) . . ?
C22 C27 C19 110.2(5) . . ?
C28 O11 Mn1 131.6(3) . . ?
C28 O12 Mn2 130.2(3) . . ?
C28 O12 Na2 127.1(3) . . ?
Mn2 O12 Na2 100.52(13) . . ?
O11 C28 O12 125.1(4) . . ?
O11 C28 C29 118.5(4) . . ?
O12 C28 C29 116.4(4) . . ?
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 . . ?
C30 O13 Mn2 132.0(3) . . ?
C30 O14 Mn3 129.2(3) . . ?
C30 O14 Na3 142.5(3) . . ?
Mn3 O14 Na3 85.13(15) . . ?
O13 C30 O14 125.2(4) . . ?
O13 C30 C31 118.5(5) . . ?
O14 C30 C31 116.3(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 O15 Mn3 130.1(3) . . ?
C32 O15 Na3 138.9(3) . . ?
Mn3 O15 Na3 89.61(13) . . ?
C32 O16 Mn1 130.1(3) . . ?
C32 O16 Na1 123.6(3) . . ?
Mn1 O16 Na1 104.22(13) . . ?
O15 C32 O16 126.2(5) . . ?
O15 C32 C33 118.5(5) . . ?
O16 C32 C33 115.2(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 O17 Na1 123.7(4) . . ?
C34 O17 H17A 106.1 . . ?
Na1 O17 H17A 106.1 . . ?
O17 C34 C35 113.8(5) . . ?
O17 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
O17 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Na2 O18 H18A 109.3 . . ?
Na2 O18 H18B 109.3 . . ?
H18A O18 H18B 109.5 . . ?
C361 O191 Na3 168.3(14) . . ?
C361 O191 H191 91.7 . . ?
Na3 O191 H191 96.2 . . ?
O191 C361 C371 118.3(14) . . ?
O191 C361 H36A 109.9 . . ?
C371 C361 H36A 88.7 . . ?
O191 C361 H36B 120.0 . . ?
C371 C361 H36B 106.8 . . ?
H36A C361 H36B 108.5 . . ?
C361 C371 H37A 109.5 . . ?
C361 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C361 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C362 O192 Na3 103.5(9) . . ?
C362 O192 H192 129.2 . . ?
Na3 O192 H192 127.2 . . ?
O192 C362 C372 111.0(12) . . ?
O192 C362 H36C 109.4 . . ?
C372 C362 H36C 109.4 . . ?
O192 C362 H36D 109.4 . . ?
C372 C362 H36D 109.4 . . ?
H36C C362 H36D 108.0 . . ?
C362 C372 H37D 109.5 . . ?
C362 C372 H37E 109.5 . . ?
H37D C372 H37E 109.5 . . ?
C362 C372 H37F 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C43 O20 C40 96.3(10) . . ?
C43 O20 Na3 110.5(9) . . ?
C40 O20 Na3 149.4(9) . . ?
O20 C40 C41 112.8(13) . . ?
O20 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
O20 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 C42 94.1(13) . . ?
C40 C41 H41A 112.9 . . ?
C42 C41 H41A 112.9 . . ?
C40 C41 H41B 112.9 . . ?
C42 C41 H41B 112.9 . . ?
H41A C41 H41B 110.3 . . ?
C43 C42 C41 112.2(14) . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
O20 C43 C42 101.9(12) . . ?
O20 C43 H43A 111.4 . . ?
C42 C43 H43A 111.4 . . ?
O20 C43 H43B 111.4 . . ?
C42 C43 H43B 111.4 . . ?
H43A C43 H43B 109.2 . . ?
C44 O21 C47 106.5(11) . . ?
O21 C44 C45 103.6(10) . . ?
O21 C44 H44A 111.0 . . ?
C45 C44 H44A 111.0 . . ?
O21 C44 H44B 111.0 . . ?
C45 C44 H44B 111.0 . . ?
H44A C44 H44B 109.0 . . ?
C44 C45 C46 112.2(11) . . ?
C44 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 99.4(12) . . ?
C47 C46 H46A 111.9 . . ?
C45 C46 H46A 111.9 . . ?
C47 C46 H46B 111.9 . . ?
C45 C46 H46B 111.9 . . ?
H46A C46 H46B 109.6 . . ?
O21 C47 C46 111.4(11) . . ?
O21 C47 H47A 109.4 . . ?
C46 C47 H47A 109.4 . . ?
O21 C47 H47B 109.4 . . ?
C46 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O14 Mn3 O1 Mn1 140.82(18) . . . . ?
N6 Mn3 O1 Mn1 -30.76(19) . . . . ?
O7 Mn3 O1 Mn1 -126.29(19) . . . . ?
O15 Mn3 O1 Mn1 57.29(18) . . . . ?
Mn2 Mn3 O1 Mn1 -154.2(3) . . . . ?
Na3 Mn3 O1 Mn1 90.20(19) . . . . ?
O14 Mn3 O1 Mn2 -65.00(19) . . . . ?
N6 Mn3 O1 Mn2 123.42(19) . . . . ?
O7 Mn3 O1 Mn2 27.90(19) . . . . ?
O15 Mn3 O1 Mn2 -148.53(18) . . . . ?
Mn1 Mn3 O1 Mn2 154.2(3) . . . . ?
Na3 Mn3 O1 Mn2 -115.62(17) . . . . ?
O16 Mn1 O1 Mn3 -60.46(19) . . . . ?
N2 Mn1 O1 Mn3 123.06(19) . . . . ?
O10 Mn1 O1 Mn3 33.75(18) . . . . ?
O11 Mn1 O1 Mn3 -149.50(18) . . . . ?
Mn2 Mn1 O1 Mn3 154.2(3) . . . . ?
Na1 Mn1 O1 Mn3 -70.3(2) . . . . ?
O16 Mn1 O1 Mn2 145.34(18) . . . . ?
N2 Mn1 O1 Mn2 -31.14(19) . . . . ?
O10 Mn1 O1 Mn2 -120.45(18) . . . . ?
O11 Mn1 O1 Mn2 56.30(18) . . . . ?
Mn3 Mn1 O1 Mn2 -154.2(3) . . . . ?
Na1 Mn1 O1 Mn2 135.50(12) . . . . ?
O12 Mn2 O1 Mn3 146.89(17) . . . . ?
N4 Mn2 O1 Mn3 -25.48(19) . . . . ?
O4 Mn2 O1 Mn3 -123.07(18) . . . . ?
O13 Mn2 O1 Mn3 58.42(18) . . . . ?
Mn1 Mn2 O1 Mn3 -153.9(3) . . . . ?
Na2 Mn2 O1 Mn3 135.90(12) . . . . ?
O12 Mn2 O1 Mn1 -59.19(19) . . . . ?
N4 Mn2 O1 Mn1 128.43(19) . . . . ?
O4 Mn2 O1 Mn1 30.85(18) . . . . ?
O13 Mn2 O1 Mn1 -147.66(18) . . . . ?
Mn3 Mn2 O1 Mn1 153.9(3) . . . . ?
Na2 Mn2 O1 Mn1 -70.2(2) . . . . ?
Mn1 O3 N1 C2 19.1(6) . . . . ?
Na1 O3 N1 C2 -171.8(3) . . . . ?
Mn2 O4 N2 C3 178.4(3) . . . . ?
Mn2 O4 N2 Mn1 0.6(4) . . . . ?
O3 N1 C2 C3 2.4(8) . . . . ?
O3 N1 C2 C1 173.9(4) . . . . ?
O2 C1 C2 N1 7.8(8) . . . . ?
C9 C1 C2 N1 -170.2(4) . . . . ?
O2 C1 C2 C3 -178.8(5) . . . . ?
C9 C1 C2 C3 3.2(5) . . . . ?
O4 N2 C3 C2 176.8(4) . . . . ?
Mn1 N2 C3 C2 -5.4(6) . . . . ?
O4 N2 C3 C4 -0.5(7) . . . . ?
Mn1 N2 C3 C4 177.3(4) . . . . ?
N1 C2 C3 N2 -8.8(8) . . . . ?
C1 C2 C3 N2 179.0(4) . . . . ?
N1 C2 C3 C4 169.0(5) . . . . ?
C1 C2 C3 C4 -3.3(5) . . . . ?
N2 C3 C4 C5 1.1(9) . . . . ?
C2 C3 C4 C5 -176.5(5) . . . . ?
N2 C3 C4 C9 179.7(5) . . . . ?
C2 C3 C4 C9 2.1(5) . . . . ?
C9 C4 C5 C6 -0.5(7) . . . . ?
C3 C4 C5 C6 177.9(5) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C5 C6 C7 C8 -0.4(8) . . . . ?
C6 C7 C8 C9 0.9(8) . . . . ?
C7 C8 C9 C4 -1.2(8) . . . . ?
C7 C8 C9 C1 -178.4(5) . . . . ?
C5 C4 C9 C8 1.1(7) . . . . ?
C3 C4 C9 C8 -177.7(4) . . . . ?
C5 C4 C9 C1 178.7(4) . . . . ?
C3 C4 C9 C1 0.0(5) . . . . ?
O2 C1 C9 C8 -2.5(9) . . . . ?
C2 C1 C9 C8 175.5(5) . . . . ?
O2 C1 C9 C4 -179.9(5) . . . . ?
C2 C1 C9 C4 -2.0(5) . . . . ?
O12 Mn2 O6 N3 175.5(5) . . . . ?
N4 Mn2 O6 N3 -12.3(5) . . . . ?
O4 Mn2 O6 N3 85.2(4) . . . . ?
O13 Mn2 O6 N3 -96.3(4) . . . . ?
Mn3 Mn2 O6 N3 -34.7(6) . . . . ?
Mn1 Mn2 O6 N3 114.4(4) . . . . ?
Na2 Mn2 O6 N3 -171.1(5) . . . . ?
O12 Mn2 O6 Na2 -13.36(15) . . . . ?
N4 Mn2 O6 Na2 158.79(16) . . . . ?
O4 Mn2 O6 Na2 -103.64(15) . . . . ?
O13 Mn2 O6 Na2 74.86(16) . . . . ?
Mn3 Mn2 O6 Na2 136.39(13) . . . . ?
Mn1 Mn2 O6 Na2 -74.4(2) . . . . ?
Mn2 O6 N3 C11 11.8(8) . . . . ?
Na2 O6 N3 C11 -159.0(5) . . . . ?
Mn3 O7 N4 C12 -169.0(3) . . . . ?
Mn3 O7 N4 Mn2 6.7(4) . . . . ?
O6 N3 C11 C12 1.0(11) . . . . ?
O6 N3 C11 C10 177.1(7) . . . . ?
O5 C10 C11 N3 16.1(17) . . . . ?
C18 C10 C11 N3 -171.4(7) . . . . ?
O5 C10 C11 C12 -166.9(12) . . . . ?
C18 C10 C11 C12 5.7(10) . . . . ?
O7 N4 C12 C11 -179.6(5) . . . . ?
Mn2 N4 C12 C11 4.8(7) . . . . ?
O7 N4 C12 C13 -0.7(7) . . . . ?
Mn2 N4 C12 C13 -176.3(4) . . . . ?
N3 C11 C12 N4 -9.4(11) . . . . ?
C10 C11 C12 N4 174.1(7) . . . . ?
N3 C11 C12 C13 171.5(7) . . . . ?
C10 C11 C12 C13 -5.0(8) . . . . ?
N4 C12 C13 C18 -176.7(6) . . . . ?
C11 C12 C13 C18 2.3(7) . . . . ?
N4 C12 C13 C14 2.3(9) . . . . ?
C11 C12 C13 C14 -178.7(6) . . . . ?
C18 C13 C14 C15 -0.8(9) . . . . ?
C12 C13 C14 C15 -179.6(5) . . . . ?
C13 C14 C15 C16 0.9(9) . . . . ?
C14 C15 C16 C17 -0.8(10) . . . . ?
C15 C16 C17 C18 0.6(11) . . . . ?
C14 C13 C18 C17 0.6(10) . . . . ?
C12 C13 C18 C17 179.7(6) . . . . ?
C14 C13 C18 C10 -177.7(7) . . . . ?
C12 C13 C18 C10 1.4(8) . . . . ?
C16 C17 C18 C13 -0.5(11) . . . . ?
C16 C17 C18 C10 177.5(9) . . . . ?
O5 C10 C18 C13 168.3(12) . . . . ?
C11 C10 C18 C13 -4.4(10) . . . . ?
O5 C10 C18 C17 -9.8(19) . . . . ?
C11 C10 C18 C17 177.5(8) . . . . ?
Mn3 O9 N5 C20 14.1(6) . . . . ?
Na3 O9 N5 C20 -115.8(4) . . . . ?
Mn3 O9 N5 Na3 -156.6(2) . . . 2_766 ?
Na3 O9 N5 Na3 73.5(5) . . . 2_766 ?
Mn1 O10 N6 C21 -174.0(3) . . . . ?
Mn1 O10 N6 Mn3 8.3(4) . . . . ?
Na3 O8 C19 C27 -172.1(5) 2_766 . . . ?
Na3 O8 C19 C20 10.3(8) 2_766 . . . ?
O9 N5 C20 C21 3.8(8) . . . . ?
Na3 N5 C20 C21 176.6(5) 2_766 . . . ?
O9 N5 C20 C19 177.8(4) . . . . ?
Na3 N5 C20 C19 -9.4(6) 2_766 . . . ?
O8 C19 C20 N5 0.3(9) . . . . ?
C27 C19 C20 N5 -177.7(5) . . . . ?
O8 C19 C20 C21 175.7(6) . . . . ?
C27 C19 C20 C21 -2.3(6) . . . . ?
O10 N6 C21 C20 176.2(4) . . . . ?
Mn3 N6 C21 C20 -6.2(6) . . . . ?
O10 N6 C21 C22 -6.6(7) . . . . ?
Mn3 N6 C21 C22 171.0(4) . . . . ?
N5 C20 C21 N6 -7.1(9) . . . . ?
C19 C20 C21 N6 178.3(4) . . . . ?
N5 C20 C21 C22 175.2(5) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
N6 C21 C22 C23 1.5(10) . . . . ?
C20 C21 C22 C23 179.0(6) . . . . ?
N6 C21 C22 C27 -176.1(5) . . . . ?
C20 C21 C22 C27 1.4(6) . . . . ?
C27 C22 C23 C24 0.5(9) . . . . ?
C21 C22 C23 C24 -176.9(6) . . . . ?
C22 C23 C24 C25 0.5(11) . . . . ?
C23 C24 C25 C26 -1.3(13) . . . . ?
C24 C25 C26 C27 1.0(13) . . . . ?
C25 C26 C27 C22 0.1(11) . . . . ?
C25 C26 C27 C19 -180.0(7) . . . . ?
C23 C22 C27 C26 -0.8(9) . . . . ?
C21 C22 C27 C26 177.1(6) . . . . ?
C23 C22 C27 C19 179.2(5) . . . . ?
C21 C22 C27 C19 -2.9(6) . . . . ?
O8 C19 C27 C26 5.2(11) . . . . ?
C20 C19 C27 C26 -176.8(7) . . . . ?
O8 C19 C27 C22 -174.8(6) . . . . ?
C20 C19 C27 C22 3.2(6) . . . . ?
Mn1 O11 C28 O12 1.6(7) . . . . ?
Mn1 O11 C28 C29 -175.7(4) . . . . ?
Mn2 O12 C28 O11 -0.4(7) . . . . ?
Na2 O12 C28 O11 -160.1(3) . . . . ?
Mn2 O12 C28 C29 177.0(3) . . . . ?
Na2 O12 C28 C29 17.3(6) . . . . ?
Mn2 O13 C30 O14 -3.4(8) . . . . ?
Mn2 O13 C30 C31 178.7(4) . . . . ?
Mn3 O14 C30 O13 -1.5(7) . . . . ?
Na3 O14 C30 O13 150.8(4) . . . . ?
Mn3 O14 C30 C31 176.4(4) . . . . ?
Na3 O14 C30 C31 -31.3(8) . . . . ?
Mn3 O15 C32 O16 -4.6(9) . . . . ?
Na3 O15 C32 O16 -166.9(4) . . . . ?
Mn3 O15 C32 C33 -180.0(6) . . . . ?
Na3 O15 C32 C33 17.8(10) . . . . ?
Mn1 O16 C32 O15 3.5(9) . . . . ?
Na1 O16 C32 O15 -157.8(4) . . . . ?
Mn1 O16 C32 C33 179.0(6) . . . . ?
Na1 O16 C32 C33 17.7(8) . . . . ?
Na1 O17 C34 C35 70.5(6) . . . . ?
Na3 O191 C361 C371 128(5) . . . . ?
Na3 O192 C362 C372 133.7(17) . . . . ?
C43 O20 C40 C41 48.3(18) . . . . ?
Na3 O20 C40 C41 -160.4(15) . . . . ?
O20 C40 C41 C42 -30.3(19) . . . . ?
C40 C41 C42 C43 0(2) . . . . ?
C40 O20 C43 C42 -41.8(17) . . . . ?
Na3 O20 C43 C42 153.4(11) . . . . ?
C41 C42 C43 O20 28(2) . . . . ?
C47 O21 C44 C45 24.6(15) . . . . ?
O21 C44 C45 C46 -15.1(16) . . . . ?
C44 C45 C46 C47 -0.6(17) . . . . ?
C44 O21 C47 C46 -27.5(18) . . . . ?
C45 C46 C47 O21 16.6(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O17 H17A O11 0.85 2.00 2.815(5) 160.8 2_667
O18 H18A O13 0.84 2.01 2.841(5) 170.3 2_757
O18 H18B O2 0.84 2.31 2.865(5) 124.4 2_657
O191 H191 O5 0.86 2.44 3.212(13) 148.8 1_565
O191 H191 O8 0.86 2.50 3.046(12) 121.5 2_766

_refine_diff_density_max         1.863
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.110



# start Validation Reply Form
_vrf_PLAT220_CCDC1888016         
;
PROBLEM: Non-Solvent  Resd 1  O   Ueq(max)/Ueq(min) Range        8.1 Ratio  
RESPONSE: It might be due to some unresolved disorder or weak diffraction.                                           .
;
_vrf_PLAT910_CCDC1888016         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         24 Note 
RESPONSE: Theta min = 3.6990 deg. The theta value of the missing reflections 
are less than 3.6990 deg. Therefore, the related reflections were excluded.                                           .
;
# end Validation Reply Form
