# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_[Mn(epda)(NEt2)]2
_database_code_depnum_ccdc_archive 'CCDC 2002601'
loop_
_audit_author_name
_audit_author_address
'Bo Park'
;Korea Research Institute of Chemical Technology (KRICT)
South Korea
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H58 Mn2 N6'
_chemical_formula_weight         540.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.6293(3)
_cell_length_b                   11.7366(4)
_cell_length_c                   13.3435(4)
_cell_angle_alpha                95.882(2)
_cell_angle_beta                 92.369(2)
_cell_angle_gamma                91.115(2)
_cell_volume                     1498.37(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      32.71

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5832
_exptl_absorpt_correction_T_max  0.8066
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5882
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5882
_reflns_number_gt                5440
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0494P)²+5.0043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5882
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.42018(4) 1.10193(3) 0.49301(3) 0.01281(12) Uani 1 1 d . . .
Mn2 Mn 1.07224(4) 0.60487(3) -0.01879(3) 0.01247(12) Uani 1 1 d . . .
N1 N 0.3349(3) 1.1660(2) 0.35018(19) 0.0184(5) Uani 1 1 d . . .
N2 N 0.3216(3) 1.2394(2) 0.5576(2) 0.0191(5) Uani 1 1 d . . .
N3 N 0.3614(2) 0.9286(2) 0.51181(18) 0.0147(5) Uani 1 1 d . . .
N4 N 1.1812(3) 0.6381(2) -0.16014(19) 0.0215(6) Uani 1 1 d . . .
N5 N 1.1357(3) 0.7678(2) 0.0261(2) 0.0207(5) Uani 1 1 d . . .
N6 N 1.1401(2) 0.4534(2) 0.04374(18) 0.0139(5) Uani 1 1 d . . .
C1 C 0.2133(3) 1.2285(3) 0.3902(2) 0.0223(6) Uani 1 1 d . . .
H1A H 0.1382 1.1715 0.3977 0.027 Uiso 1 1 calc R . .
H1B H 0.1796 1.2782 0.3392 0.027 Uiso 1 1 calc R . .
C2 C 0.2361(3) 1.3032(3) 0.4915(3) 0.0228(7) Uani 1 1 d . . .
C3 C 0.2862(4) 1.0835(3) 0.2649(3) 0.0312(8) Uani 1 1 d . . .
H3A H 0.2526 1.1250 0.2089 0.047 Uiso 1 1 calc R . .
H3B H 0.2104 1.0357 0.2860 0.047 Uiso 1 1 calc R . .
H3C H 0.3631 1.0349 0.2430 0.047 Uiso 1 1 calc R . .
C4 C 0.4373(4) 1.2460(3) 0.3132(3) 0.0266(7) Uani 1 1 d . . .
H4A H 0.488(5) 1.290(4) 0.372(3) 0.040 Uiso 1 1 d . . .
H4B H 0.389(5) 1.299(4) 0.270(3) 0.040 Uiso 1 1 d . . .
H4C H 0.510(5) 1.196(4) 0.274(3) 0.040 Uiso 1 1 d . . .
C5 C 0.2975(5) 1.4238(3) 0.4784(3) 0.0373(9) Uani 1 1 d . . .
H5A H 0.297(5) 1.477(4) 0.541(4) 0.056 Uiso 1 1 d . . .
H5B H 0.244(5) 1.461(4) 0.424(4) 0.056 Uiso 1 1 d . . .
H5C H 0.395(6) 1.420(4) 0.462(4) 0.056 Uiso 1 1 d . . .
C6 C 0.0861(4) 1.3212(3) 0.5274(3) 0.0351(8) Uani 1 1 d . . .
H6A H 0.0432 1.2469 0.5369 0.053 Uiso 1 1 calc R . .
H6B H 0.0312 1.3576 0.4765 0.053 Uiso 1 1 calc R . .
H6C H 0.0893 1.3705 0.5914 0.053 Uiso 1 1 calc R . .
C7 C 0.3404(4) 1.2957(3) 0.6585(3) 0.0266(7) Uani 1 1 d . . .
H7A H 0.2493 1.3218 0.6824 0.032 Uiso 1 1 calc R . .
H7B H 0.4017 1.3642 0.6574 0.032 Uiso 1 1 calc R . .
C8 C 0.4030(4) 1.2190(3) 0.7317(3) 0.0298(8) Uani 1 1 d . . .
H8A H 0.4138 1.2614 0.7988 0.045 Uiso 1 1 calc R . .
H8B H 0.4941 1.1940 0.7092 0.045 Uiso 1 1 calc R . .
H8C H 0.3416 1.1520 0.7345 0.045 Uiso 1 1 calc R . .
C9 C 0.2804(3) 0.8620(2) 0.4281(2) 0.0186(6) Uani 1 1 d . . .
H9A H 0.3189 0.8794 0.3635 0.022 Uiso 1 1 calc R . .
H9B H 0.1832 0.8880 0.4286 0.022 Uiso 1 1 calc R . .
C10 C 0.2797(4) 0.7320(3) 0.4319(3) 0.0266(7) Uani 1 1 d . . .
H10A H 0.2242 0.6947 0.3741 0.040 Uiso 1 1 calc R . .
H10B H 0.2391 0.7134 0.4946 0.040 Uiso 1 1 calc R . .
H10C H 0.3752 0.7048 0.4295 0.040 Uiso 1 1 calc R . .
C11 C 0.2952(3) 0.9202(3) 0.6090(2) 0.0201(6) Uani 1 1 d . . .
H11A H 0.3576 0.9580 0.6638 0.024 Uiso 1 1 calc R . .
H11B H 0.2863 0.8383 0.6199 0.024 Uiso 1 1 calc R . .
C12 C 0.1517(3) 0.9736(3) 0.6171(3) 0.0258(7) Uani 1 1 d . . .
H12A H 0.1161 0.9644 0.6836 0.039 Uiso 1 1 calc R . .
H12B H 0.0878 0.9352 0.5646 0.039 Uiso 1 1 calc R . .
H12C H 0.1594 1.0553 0.6082 0.039 Uiso 1 1 calc R . .
C21 C 1.1832(5) 0.7601(4) -0.1530(3) 0.0428(10) Uani 1 1 d . . .
H21A H 1.0908 0.7849 -0.1765 0.051 Uiso 1 1 calc R . .
H21B H 1.2520 0.7852 -0.1998 0.051 Uiso 1 1 calc R . .
C22 C 1.2193(4) 0.8249(3) -0.0436(3) 0.0311(8) Uani 1 1 d . . .
C23 C 1.1202(5) 0.5890(4) -0.2584(3) 0.0506(11) Uani 1 1 d . . .
H23A H 1.1787 0.6103 -0.3122 0.076 Uiso 1 1 calc R . .
H23B H 1.0268 0.6187 -0.2682 0.076 Uiso 1 1 calc R . .
H23C H 1.1145 0.5054 -0.2602 0.076 Uiso 1 1 calc R . .
C24 C 1.3267(5) 0.5908(4) -0.1579(4) 0.0466(11) Uani 1 1 d . . .
H24A H 1.3725 0.6057 -0.2196 0.070 Uiso 1 1 calc R . .
H24B H 1.3212 0.5080 -0.1533 0.070 Uiso 1 1 calc R . .
H24C H 1.3804 0.6281 -0.0992 0.070 Uiso 1 1 calc R . .
C25 C 1.3719(5) 0.8403(5) -0.0104(5) 0.0686(16) Uani 1 1 d . . .
H25A H 1.3802 0.8807 0.0577 0.103 Uiso 1 1 calc R . .
H25B H 1.4197 0.8851 -0.0572 0.103 Uiso 1 1 calc R . .
H25C H 1.4142 0.7650 -0.0103 0.103 Uiso 1 1 calc R . .
C26 C 1.1666(5) 0.9441(3) -0.0621(3) 0.0442(10) Uani 1 1 d . . .
H26A H 1.1805 0.9962 -0.0001 0.066 Uiso 1 1 calc R . .
H26B H 1.0674 0.9383 -0.0820 0.066 Uiso 1 1 calc R . .
H26C H 1.2183 0.9736 -0.1160 0.066 Uiso 1 1 calc R . .
C27 C 1.1393(3) 0.8257(3) 0.1273(3) 0.0249(7) Uani 1 1 d . . .
H27A H 1.1295 0.9090 0.1237 0.030 Uiso 1 1 calc R . .
H27B H 1.2307 0.8139 0.1610 0.030 Uiso 1 1 calc R . .
C28 C 1.0253(4) 0.7831(3) 0.1899(2) 0.0273(7) Uani 1 1 d . . .
H28A H 1.0318 0.8248 0.2575 0.041 Uiso 1 1 calc R . .
H28B H 1.0358 0.7010 0.1951 0.041 Uiso 1 1 calc R . .
H28C H 0.9345 0.7960 0.1576 0.041 Uiso 1 1 calc R . .
C29 C 1.2341(3) 0.3791(2) -0.0164(2) 0.0171(6) Uani 1 1 d . . .
H29A H 1.3262 0.4183 -0.0151 0.021 Uiso 1 1 calc R . .
H29B H 1.1975 0.3698 -0.0873 0.021 Uiso 1 1 calc R . .
C30 C 1.2538(4) 0.2603(3) 0.0185(3) 0.0242(7) Uani 1 1 d . . .
H30A H 1.3175 0.2171 -0.0256 0.036 Uiso 1 1 calc R . .
H30B H 1.1637 0.2194 0.0156 0.036 Uiso 1 1 calc R . .
H30C H 1.2927 0.2680 0.0880 0.036 Uiso 1 1 calc R . .
C31 C 1.1943(3) 0.4769(3) 0.1490(2) 0.0196(6) Uani 1 1 d . . .
H31A H 1.2055 0.4030 0.1777 0.024 Uiso 1 1 calc R . .
H31B H 1.1243 0.5206 0.1882 0.024 Uiso 1 1 calc R . .
C32 C 1.3327(4) 0.5436(3) 0.1628(3) 0.0320(8) Uani 1 1 d . . .
H32A H 1.3605 0.5552 0.2347 0.048 Uiso 1 1 calc R . .
H32B H 1.3225 0.6181 0.1366 0.048 Uiso 1 1 calc R . .
H32C H 1.4040 0.5002 0.1261 0.048 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N2 2.023(2) . ?
Mn1 N3 2.143(2) . ?
Mn1 N3 2.143(2) 2_676 ?
Mn1 N1 2.250(3) . ?
Mn1 Mn1 2.8868(8) 2_676 ?
Mn2 N5 2.019(3) . ?
Mn2 N6 2.142(2) . ?
Mn2 N6 2.145(2) 2_765 ?
Mn2 N4 2.260(3) . ?
Mn2 Mn2 2.9025(8) 2_765 ?
N1 C3 1.471(4) . ?
N1 C4 1.482(4) . ?
N1 C1 1.483(4) . ?
N2 C7 1.440(4) . ?
N2 C2 1.455(4) . ?
N3 C11 1.479(4) . ?
N3 C9 1.481(4) . ?
N3 Mn1 2.143(2) 2_676 ?
N4 C21 1.425(5) . ?
N4 C23 1.471(5) . ?
N4 C24 1.517(5) . ?
N5 C27 1.447(4) . ?
N5 C22 1.460(4) . ?
N6 C29 1.473(4) . ?
N6 C31 1.475(4) . ?
N6 Mn2 2.145(2) 2_765 ?
C1 C2 1.539(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C6 1.552(5) . ?
C2 C5 1.553(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.99(5) . ?
C4 H4B 1.00(5) . ?
C4 H4C 1.04(4) . ?
C5 H5A 1.00(5) . ?
C5 H5B 1.01(5) . ?
C5 H5C 0.97(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.509(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.532(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.532(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.597(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C25 1.519(6) . ?
C22 C26 1.537(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.514(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.528(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.527(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mn1 N3 123.30(10) . . ?
N2 Mn1 N3 129.20(10) . 2_676 ?
N3 Mn1 N3 95.31(9) . 2_676 ?
N2 Mn1 N1 82.51(10) . . ?
N3 Mn1 N1 114.78(9) . . ?
N3 Mn1 N1 112.09(9) 2_676 . ?
N2 Mn1 Mn1 151.25(8) . 2_676 ?
N3 Mn1 Mn1 47.66(7) . 2_676 ?
N3 Mn1 Mn1 47.65(6) 2_676 2_676 ?
N1 Mn1 Mn1 126.17(7) . 2_676 ?
N5 Mn2 N6 126.88(10) . . ?
N5 Mn2 N6 125.33(10) . 2_765 ?
N6 Mn2 N6 94.78(8) . 2_765 ?
N5 Mn2 N4 82.70(10) . . ?
N6 Mn2 N4 113.25(10) . . ?
N6 Mn2 N4 114.60(10) 2_765 . ?
N5 Mn2 Mn2 150.49(8) . 2_765 ?
N6 Mn2 Mn2 47.44(6) . 2_765 ?
N6 Mn2 Mn2 47.35(6) 2_765 2_765 ?
N4 Mn2 Mn2 126.80(7) . 2_765 ?
C3 N1 C4 108.3(3) . . ?
C3 N1 C1 108.4(3) . . ?
C4 N1 C1 110.9(2) . . ?
C3 N1 Mn1 119.7(2) . . ?
C4 N1 Mn1 109.6(2) . . ?
C1 N1 Mn1 99.52(18) . . ?
C7 N2 C2 113.3(2) . . ?
C7 N2 Mn1 128.8(2) . . ?
C2 N2 Mn1 117.1(2) . . ?
C11 N3 C9 110.9(2) . . ?
C11 N3 Mn1 111.66(18) . . ?
C9 N3 Mn1 117.82(18) . . ?
C11 N3 Mn1 117.34(19) . 2_676 ?
C9 N3 Mn1 112.46(18) . 2_676 ?
Mn1 N3 Mn1 84.69(9) . 2_676 ?
C21 N4 C23 110.7(3) . . ?
C21 N4 C24 112.0(3) . . ?
C23 N4 C24 103.7(3) . . ?
C21 N4 Mn2 101.4(2) . . ?
C23 N4 Mn2 118.8(2) . . ?
C24 N4 Mn2 110.4(2) . . ?
C27 N5 C22 113.9(3) . . ?
C27 N5 Mn2 127.5(2) . . ?
C22 N5 Mn2 116.7(2) . . ?
C29 N6 C31 111.0(2) . . ?
C29 N6 Mn2 117.00(18) . . ?
C31 N6 Mn2 112.57(18) . . ?
C29 N6 Mn2 111.36(17) . 2_765 ?
C31 N6 Mn2 117.72(18) . 2_765 ?
Mn2 N6 Mn2 85.22(8) . 2_765 ?
N1 C1 C2 117.0(3) . . ?
N1 C1 H1A 108.1 . . ?
C2 C1 H1A 108.1 . . ?
N1 C1 H1B 108.1 . . ?
C2 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
N2 C2 C1 107.6(2) . . ?
N2 C2 C6 113.3(3) . . ?
C1 C2 C6 103.1(3) . . ?
N2 C2 C5 113.5(3) . . ?
C1 C2 C5 112.3(3) . . ?
C6 C2 C5 106.6(3) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109(3) . . ?
N1 C4 H4B 110(3) . . ?
H4A C4 H4B 111(3) . . ?
N1 C4 H4C 107(2) . . ?
H4A C4 H4C 107(3) . . ?
H4B C4 H4C 112(3) . . ?
C2 C5 H5A 113(3) . . ?
C2 C5 H5B 111(3) . . ?
H5A C5 H5B 107(4) . . ?
C2 C5 H5C 112(3) . . ?
H5A C5 H5C 105(4) . . ?
H5B C5 H5C 109(4) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 112.8(3) . . ?
N2 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 114.7(3) . . ?
N3 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N3 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 115.0(3) . . ?
N3 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
N3 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C21 C22 116.1(3) . . ?
N4 C21 H21A 108.3 . . ?
C22 C21 H21A 108.3 . . ?
N4 C21 H21B 108.3 . . ?
C22 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
N5 C22 C25 113.9(4) . . ?
N5 C22 C26 113.1(3) . . ?
C25 C22 C26 106.8(3) . . ?
N5 C22 C21 106.1(3) . . ?
C25 C22 C21 117.4(4) . . ?
C26 C22 C21 98.6(3) . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 C28 112.4(3) . . ?
N5 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
N5 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 C30 115.2(2) . . ?
N6 C29 H29A 108.5 . . ?
C30 C29 H29A 108.5 . . ?
N6 C29 H29B 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 C32 115.2(3) . . ?
N6 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
N6 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
N2 Mn1 N1 C3 -143.0(3) . . . . ?
N3 Mn1 N1 C3 -19.7(3) . . . . ?
N3 Mn1 N1 C3 87.6(3) 2_676 . . . ?
Mn1 Mn1 N1 C3 34.7(3) 2_676 . . . ?
N2 Mn1 N1 C4 91.0(2) . . . . ?
N3 Mn1 N1 C4 -145.7(2) . . . . ?
N3 Mn1 N1 C4 -38.4(2) 2_676 . . . ?
Mn1 Mn1 N1 C4 -91.2(2) 2_676 . . . ?
N2 Mn1 N1 C1 -25.34(18) . . . . ?
N3 Mn1 N1 C1 97.98(18) . . . . ?
N3 Mn1 N1 C1 -154.72(17) 2_676 . . . ?
Mn1 Mn1 N1 C1 152.42(15) 2_676 . . . ?
N3 Mn1 N2 C7 82.5(3) . . . . ?
N3 Mn1 N2 C7 -50.2(3) 2_676 . . . ?
N1 Mn1 N2 C7 -162.7(3) . . . . ?
Mn1 Mn1 N2 C7 21.1(4) 2_676 . . . ?
N3 Mn1 N2 C2 -108.5(2) . . . . ?
N3 Mn1 N2 C2 118.7(2) 2_676 . . . ?
N1 Mn1 N2 C2 6.2(2) . . . . ?
Mn1 Mn1 N2 C2 -169.99(16) 2_676 . . . ?
N2 Mn1 N3 C11 -27.8(2) . . . . ?
N3 Mn1 N3 C11 117.3(2) 2_676 . . . ?
N1 Mn1 N3 C11 -125.34(19) . . . . ?
Mn1 Mn1 N3 C11 117.3(2) 2_676 . . . ?
N2 Mn1 N3 C9 102.2(2) . . . . ?
N3 Mn1 N3 C9 -112.6(2) 2_676 . . . ?
N1 Mn1 N3 C9 4.7(2) . . . . ?
Mn1 Mn1 N3 C9 -112.6(2) 2_676 . . . ?
N2 Mn1 N3 Mn1 -145.13(10) . . . 2_676 ?
N3 Mn1 N3 Mn1 0.0 2_676 . . 2_676 ?
N1 Mn1 N3 Mn1 117.32(9) . . . 2_676 ?
N5 Mn2 N4 C21 -21.3(2) . . . . ?
N6 Mn2 N4 C21 -148.4(2) . . . . ?
N6 Mn2 N4 C21 104.4(2) 2_765 . . . ?
Mn2 Mn2 N4 C21 158.3(2) 2_765 . . . ?
N5 Mn2 N4 C23 -142.8(3) . . . . ?
N6 Mn2 N4 C23 90.1(3) . . . . ?
N6 Mn2 N4 C23 -17.2(3) 2_765 . . . ?
Mn2 Mn2 N4 C23 36.8(3) 2_765 . . . ?
N5 Mn2 N4 C24 97.6(3) . . . . ?
N6 Mn2 N4 C24 -29.5(3) . . . . ?
N6 Mn2 N4 C24 -136.8(2) 2_765 . . . ?
Mn2 Mn2 N4 C24 -82.8(3) 2_765 . . . ?
N6 Mn2 N5 C27 -51.8(3) . . . . ?
N6 Mn2 N5 C27 79.5(3) 2_765 . . . ?
N4 Mn2 N5 C27 -165.5(3) . . . . ?
Mn2 Mn2 N5 C27 15.2(4) 2_765 . . . ?
N6 Mn2 N5 C22 111.2(3) . . . . ?
N6 Mn2 N5 C22 -117.5(2) 2_765 . . . ?
N4 Mn2 N5 C22 -2.5(2) . . . . ?
Mn2 Mn2 N5 C22 178.17(19) 2_765 . . . ?
N5 Mn2 N6 C29 -106.4(2) . . . . ?
N6 Mn2 N6 C29 111.6(2) 2_765 . . . ?
N4 Mn2 N6 C29 -7.8(2) . . . . ?
Mn2 Mn2 N6 C29 111.6(2) 2_765 . . . ?
N5 Mn2 N6 C31 23.9(2) . . . . ?
N6 Mn2 N6 C31 -118.1(2) 2_765 . . . ?
N4 Mn2 N6 C31 122.53(19) . . . . ?
Mn2 Mn2 N6 C31 -118.1(2) 2_765 . . . ?
N5 Mn2 N6 Mn2 142.02(10) . . . 2_765 ?
N6 Mn2 N6 Mn2 0.0 2_765 . . 2_765 ?
N4 Mn2 N6 Mn2 -119.38(9) . . . 2_765 ?
C3 N1 C1 C2 169.1(3) . . . . ?
C4 N1 C1 C2 -72.0(3) . . . . ?
Mn1 N1 C1 C2 43.3(3) . . . . ?
C7 N2 C2 C1 -174.7(3) . . . . ?
Mn1 N2 C2 C1 14.7(3) . . . . ?
C7 N2 C2 C6 -61.3(4) . . . . ?
Mn1 N2 C2 C6 128.0(3) . . . . ?
C7 N2 C2 C5 60.4(4) . . . . ?
Mn1 N2 C2 C5 -110.2(3) . . . . ?
N1 C1 C2 N2 -41.8(4) . . . . ?
N1 C1 C2 C6 -161.8(3) . . . . ?
N1 C1 C2 C5 83.8(4) . . . . ?
C2 N2 C7 C8 168.1(3) . . . . ?
Mn1 N2 C7 C8 -22.6(4) . . . . ?
C11 N3 C9 C10 -67.2(3) . . . . ?
Mn1 N3 C9 C10 162.4(2) . . . . ?
Mn1 N3 C9 C10 66.4(3) 2_676 . . . ?
C9 N3 C11 C12 -64.8(3) . . . . ?
Mn1 N3 C11 C12 68.8(3) . . . . ?
Mn1 N3 C11 C12 164.1(2) 2_676 . . . ?
C23 N4 C21 C22 168.7(3) . . . . ?
C24 N4 C21 C22 -76.0(4) . . . . ?
Mn2 N4 C21 C22 41.7(4) . . . . ?
C27 N5 C22 C25 57.9(4) . . . . ?
Mn2 N5 C22 C25 -107.4(4) . . . . ?
C27 N5 C22 C26 -64.3(4) . . . . ?
Mn2 N5 C22 C26 130.4(3) . . . . ?
C27 N5 C22 C21 -171.4(3) . . . . ?
Mn2 N5 C22 C21 23.3(4) . . . . ?
N4 C21 C22 N5 -46.1(4) . . . . ?
N4 C21 C22 C25 82.6(5) . . . . ?
N4 C21 C22 C26 -163.3(3) . . . . ?
C22 N5 C27 C28 165.3(3) . . . . ?
Mn2 N5 C27 C28 -31.3(4) . . . . ?
C31 N6 C29 C30 62.1(3) . . . . ?
Mn2 N6 C29 C30 -166.8(2) . . . . ?
Mn2 N6 C29 C30 -71.2(3) 2_765 . . . ?
C29 N6 C31 C32 63.6(3) . . . . ?
Mn2 N6 C31 C32 -69.7(3) . . . . ?
Mn2 N6 C31 C32 -166.4(2) 2_765 . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.267
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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_Mn2(tmhd)2(edpa)2(THF)
_database_code_depnum_ccdc_archive 'CCDC 2002603'
loop_
_audit_author_name
_audit_author_address
'Bo Park'
;Korea Research Institute of Chemical Technology (KRICT)
South Korea
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H76 Mn2 N2 O9'
_chemical_formula_weight         838.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.7642(5)
_cell_length_b                   21.0617(9)
_cell_length_c                   17.1722(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.417(2)
_cell_angle_gamma                90.00
_cell_volume                     4616.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            silver
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8901
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11322
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         28.27
_reflns_number_total             11322
_reflns_number_gt                9570
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0430P)²+61.2636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11322
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0951
_refine_ls_wR_factor_ref         0.2593
_refine_ls_wR_factor_gt          0.2545
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.07102(6) 0.30537(4) 0.45502(5) 0.01744(19) Uani 1 1 d . . .
Mn11 Mn 0.89803(6) 0.20123(4) 0.45558(5) 0.01694(19) Uani 1 1 d . . .
O1 O 0.9874(3) 0.3908(2) 0.4099(3) 0.0287(10) Uani 1 1 d . . .
O2 O 0.9082(3) 0.30017(17) 0.4847(2) 0.0179(7) Uani 1 1 d . . .
O3 O 1.1936(3) 0.33227(19) 0.3836(2) 0.0211(8) Uani 1 1 d . . .
O4 O 1.1605(3) 0.34164(19) 0.5474(2) 0.0201(8) Uani 1 1 d . . .
O5 O 0.9808(3) 0.24779(19) 0.3403(2) 0.0212(8) Uani 1 1 d . . .
O11 O 0.9697(3) 0.10782(19) 0.4337(3) 0.0261(9) Uani 1 1 d . . .
O12 O 1.0636(3) 0.20592(18) 0.4824(2) 0.0196(8) Uani 1 1 d . . .
O13 O 0.7743(3) 0.17341(18) 0.3842(2) 0.0190(7) Uani 1 1 d . . .
O14 O 0.8079(3) 0.16847(19) 0.5479(2) 0.0217(8) Uani 1 1 d . . .
N1 N 0.8830(4) 0.4019(2) 0.4377(3) 0.0269(11) Uani 1 1 d . . .
H1A H 0.8467 0.4371 0.4311 0.032 Uiso 1 1 calc R . .
N11 N 1.0781(4) 0.0989(2) 0.4561(3) 0.0235(10) Uani 1 1 d . . .
H11A H 1.1127 0.0628 0.4540 0.028 Uiso 1 1 calc R . .
C1 C 0.8513(4) 0.3520(2) 0.4737(3) 0.0179(10) Uani 1 1 d . . .
C2 C 0.7402(4) 0.3539(3) 0.5062(3) 0.0222(11) Uani 1 1 d . . .
C3 C 0.6929(5) 0.4205(3) 0.4973(4) 0.0332(14) Uani 1 1 d . . .
H3A H 0.7367 0.4513 0.5253 0.050 Uiso 1 1 calc R . .
H3B H 0.6221 0.4209 0.5189 0.050 Uiso 1 1 calc R . .
H3C H 0.6897 0.4319 0.4419 0.050 Uiso 1 1 calc R . .
C4 C 0.6704(5) 0.3068(3) 0.4620(4) 0.0337(15) Uani 1 1 d . . .
H4A H 0.6994 0.2639 0.4672 0.051 Uiso 1 1 calc R . .
H4B H 0.6675 0.3186 0.4068 0.051 Uiso 1 1 calc R . .
H4C H 0.5996 0.3078 0.4837 0.051 Uiso 1 1 calc R . .
C5 C 0.7465(6) 0.3371(4) 0.5923(4) 0.0395(16) Uani 1 1 d . . .
H5A H 0.7913 0.3679 0.6194 0.059 Uiso 1 1 calc R . .
H5B H 0.7762 0.2945 0.5984 0.059 Uiso 1 1 calc R . .
H5C H 0.6761 0.3381 0.6147 0.059 Uiso 1 1 calc R . .
C6 C 1.0151(5) 0.4412(3) 0.3554(4) 0.0307(13) Uani 1 1 d . . .
H6A H 0.9529 0.4527 0.3237 0.037 Uiso 1 1 calc R . .
H6B H 1.0701 0.4257 0.3197 0.037 Uiso 1 1 calc R . .
C7 C 1.0539(6) 0.4983(4) 0.3975(5) 0.0434(17) Uani 1 1 d . . .
H7A H 1.0722 0.5314 0.3599 0.065 Uiso 1 1 calc R . .
H7B H 1.1160 0.4870 0.4284 0.065 Uiso 1 1 calc R . .
H7C H 0.9990 0.5141 0.4321 0.065 Uiso 1 1 calc R . .
C8 C 1.2754(4) 0.3632(3) 0.4011(3) 0.0185(10) Uani 1 1 d . . .
C9 C 1.3037(4) 0.3822(3) 0.4768(3) 0.0203(10) Uani 1 1 d . . .
H9A H 1.3672 0.4053 0.4822 0.024 Uiso 1 1 calc R . .
C10 C 1.2481(4) 0.3706(3) 0.5449(3) 0.0183(10) Uani 1 1 d . . .
C11 C 1.3476(4) 0.3788(3) 0.3321(3) 0.0237(11) Uani 1 1 d . . .
C12 C 1.2810(5) 0.4132(3) 0.2705(4) 0.0314(13) Uani 1 1 d . . .
H12A H 1.3248 0.4238 0.2257 0.047 Uiso 1 1 calc R . .
H12B H 1.2523 0.4522 0.2929 0.047 Uiso 1 1 calc R . .
H12C H 1.2235 0.3855 0.2536 0.047 Uiso 1 1 calc R . .
C13 C 1.4403(6) 0.4210(4) 0.3525(4) 0.0425(18) Uani 1 1 d . . .
H13A H 1.4820 0.4286 0.3058 0.064 Uiso 1 1 calc R . .
H13B H 1.4839 0.4000 0.3921 0.064 Uiso 1 1 calc R . .
H13C H 1.4149 0.4616 0.3729 0.064 Uiso 1 1 calc R . .
C14 C 1.3848(6) 0.3150(3) 0.2993(5) 0.0396(17) Uani 1 1 d . . .
H14A H 1.4312 0.3226 0.2550 0.059 Uiso 1 1 calc R . .
H14B H 1.3240 0.2902 0.2820 0.059 Uiso 1 1 calc R . .
H14C H 1.4228 0.2916 0.3398 0.059 Uiso 1 1 calc R . .
C15 C 1.2917(4) 0.3923(3) 0.6246(3) 0.0219(11) Uani 1 1 d . . .
C18 C 1.2087(6) 0.4359(3) 0.6619(4) 0.0353(15) Uani 1 1 d . . .
H18A H 1.1984 0.4735 0.6292 0.053 Uiso 1 1 calc R . .
H18B H 1.2328 0.4490 0.7138 0.053 Uiso 1 1 calc R . .
H18C H 1.1424 0.4128 0.6664 0.053 Uiso 1 1 calc R . .
C17 C 1.3076(5) 0.3333(3) 0.6759(4) 0.0277(12) Uani 1 1 d . . .
H17A H 1.3603 0.3056 0.6523 0.042 Uiso 1 1 calc R . .
H17B H 1.2412 0.3103 0.6804 0.042 Uiso 1 1 calc R . .
H17C H 1.3316 0.3464 0.7278 0.042 Uiso 1 1 calc R . .
C16 C 1.3962(5) 0.4280(3) 0.6198(4) 0.0313(14) Uani 1 1 d . . .
H16A H 1.4492 0.4004 0.5964 0.047 Uiso 1 1 calc R . .
H16B H 1.4191 0.4403 0.6723 0.047 Uiso 1 1 calc R . .
H16C H 1.3872 0.4661 0.5877 0.047 Uiso 1 1 calc R . .
C21 C 1.1159(4) 0.1523(3) 0.4796(3) 0.0206(10) Uani 1 1 d . . .
C22 C 1.2303(4) 0.1511(3) 0.5067(4) 0.0243(11) Uani 1 1 d . . .
C23 C 1.2949(5) 0.1941(4) 0.4541(6) 0.049(2) Uani 1 1 d . . .
H23A H 1.2938 0.1772 0.4009 0.073 Uiso 1 1 calc R . .
H23B H 1.3673 0.1957 0.4734 0.073 Uiso 1 1 calc R . .
H23C H 1.2651 0.2370 0.4543 0.073 Uiso 1 1 calc R . .
C24 C 1.2342(6) 0.1789(4) 0.5892(5) 0.050(2) Uani 1 1 d . . .
H24A H 1.1936 0.1518 0.6243 0.075 Uiso 1 1 calc R . .
H24B H 1.2044 0.2217 0.5887 0.075 Uiso 1 1 calc R . .
H24C H 1.3071 0.1807 0.6073 0.075 Uiso 1 1 calc R . .
C25 C 1.2751(5) 0.0839(3) 0.5073(5) 0.0393(17) Uani 1 1 d . . .
H25A H 1.2727 0.0664 0.4545 0.059 Uiso 1 1 calc R . .
H25B H 1.2335 0.0571 0.5420 0.059 Uiso 1 1 calc R . .
H25C H 1.3479 0.0850 0.5259 0.059 Uiso 1 1 calc R . .
C26 C 0.9246(5) 0.0470(3) 0.4154(5) 0.0368(16) Uani 1 1 d . . .
H26A H 0.8473 0.0508 0.4142 0.044 Uiso 1 1 calc R . .
H26B H 0.9438 0.0162 0.4566 0.044 Uiso 1 1 calc R . .
C27 C 0.9614(7) 0.0232(5) 0.3392(7) 0.076(4) Uani 1 1 d . . .
H27A H 0.9291 -0.0181 0.3283 0.115 Uiso 1 1 calc R . .
H27B H 1.0378 0.0185 0.3406 0.115 Uiso 1 1 calc R . .
H27C H 0.9417 0.0534 0.2982 0.115 Uiso 1 1 calc R . .
C28 C 0.6912(4) 0.1418(2) 0.4019(3) 0.0189(10) Uani 1 1 d . . .
C29 C 0.6658(4) 0.1231(3) 0.4777(3) 0.0207(11) Uani 1 1 d . . .
H29A H 0.6034 0.0991 0.4836 0.025 Uiso 1 1 calc R . .
C30 C 0.7231(4) 0.1362(2) 0.5459(3) 0.0177(10) Uani 1 1 d . . .
C31 C 0.6221(4) 0.1230(3) 0.3323(3) 0.0225(11) Uani 1 1 d . . .
C32 C 0.5906(6) 0.1838(3) 0.2901(4) 0.0382(16) Uani 1 1 d . . .
H32A H 0.5462 0.1732 0.2451 0.057 Uiso 1 1 calc R . .
H32B H 0.6536 0.2059 0.2723 0.057 Uiso 1 1 calc R . .
H32C H 0.5517 0.2113 0.3257 0.057 Uiso 1 1 calc R . .
C33 C 0.5254(6) 0.0843(5) 0.3543(5) 0.059(3) Uani 1 1 d . . .
H33A H 0.4852 0.0739 0.3071 0.088 Uiso 1 1 calc R . .
H33B H 0.4816 0.1092 0.3896 0.088 Uiso 1 1 calc R . .
H33C H 0.5473 0.0450 0.3802 0.088 Uiso 1 1 calc R . .
C34 C 0.6903(6) 0.0832(4) 0.2778(4) 0.0399(17) Uani 1 1 d . . .
H34A H 0.6487 0.0701 0.2323 0.060 Uiso 1 1 calc R . .
H34B H 0.7156 0.0454 0.3055 0.060 Uiso 1 1 calc R . .
H34C H 0.7502 0.1086 0.2606 0.060 Uiso 1 1 calc R . .
C35 C 0.6855(5) 0.1126(3) 0.6257(3) 0.0248(12) Uani 1 1 d . . .
C36 C 0.6620(5) 0.1703(3) 0.6762(4) 0.0320(14) Uani 1 1 d . . .
H36A H 0.6042 0.1945 0.6529 0.048 Uiso 1 1 calc R . .
H36B H 0.7245 0.1973 0.6797 0.048 Uiso 1 1 calc R . .
H36C H 0.6423 0.1563 0.7285 0.048 Uiso 1 1 calc R . .
C37 C 0.5897(6) 0.0697(4) 0.6217(4) 0.0375(16) Uani 1 1 d . . .
H37A H 0.5310 0.0930 0.5982 0.056 Uiso 1 1 calc R . .
H37B H 0.5708 0.0562 0.6743 0.056 Uiso 1 1 calc R . .
H37C H 0.6055 0.0323 0.5899 0.056 Uiso 1 1 calc R . .
C38 C 0.7770(6) 0.0740(3) 0.6627(4) 0.0380(16) Uani 1 1 d . . .
H38A H 0.7920 0.0369 0.6303 0.057 Uiso 1 1 calc R . .
H38B H 0.7572 0.0601 0.7150 0.057 Uiso 1 1 calc R . .
H38C H 0.8396 0.1009 0.6662 0.057 Uiso 1 1 calc R . .
C39 C 0.9094(5) 0.2817(3) 0.2866(3) 0.0248(12) Uani 1 1 d . . .
H39A H 0.9012 0.3266 0.3028 0.030 Uiso 1 1 calc R . .
H39B H 0.8395 0.2613 0.2855 0.030 Uiso 1 1 calc R . .
C40 C 0.9604(5) 0.2776(4) 0.2085(4) 0.0334(14) Uani 1 1 d . . .
H40A H 1.0145 0.3108 0.2021 0.040 Uiso 1 1 calc R . .
H40B H 0.9082 0.2812 0.1657 0.040 Uiso 1 1 calc R . .
C41 C 1.0089(5) 0.2115(4) 0.2113(4) 0.0343(15) Uani 1 1 d . . .
H41A H 0.9554 0.1780 0.2033 0.041 Uiso 1 1 calc R . .
H41B H 1.0648 0.2067 0.1721 0.041 Uiso 1 1 calc R . .
C42 C 1.0530(5) 0.2101(3) 0.2936(3) 0.0263(12) Uani 1 1 d . . .
H42A H 1.0568 0.1660 0.3132 0.032 Uiso 1 1 calc R . .
H42B H 1.1242 0.2288 0.2951 0.032 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 2.074(4) . ?
Mn1 O4 2.092(4) . ?
Mn1 O2 2.146(4) . ?
Mn1 O12 2.149(4) . ?
Mn1 O1 2.229(4) . ?
Mn11 O13 2.076(4) . ?
Mn11 O14 2.084(4) . ?
Mn11 O2 2.147(4) . ?
Mn11 O12 2.162(4) . ?
Mn11 O11 2.203(4) . ?
Mn11 O5 2.455(4) . ?
O1 N1 1.438(6) . ?
O1 C6 1.460(7) . ?
O2 C1 1.323(6) . ?
O3 C8 1.265(6) . ?
O4 C10 1.275(6) . ?
O5 C42 1.461(7) . ?
O5 C39 1.475(7) . ?
O11 C26 1.438(7) . ?
O11 N11 1.446(6) . ?
O12 C21 1.312(7) . ?
O13 C28 1.290(6) . ?
O14 C30 1.279(6) . ?
N1 C1 1.287(7) . ?
N1 H1A 0.8800 . ?
N11 C21 1.288(7) . ?
N11 H11A 0.8800 . ?
C1 C2 1.528(7) . ?
C2 C5 1.523(9) . ?
C2 C4 1.530(8) . ?
C2 C3 1.535(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.486(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.406(8) . ?
C8 C11 1.541(7) . ?
C9 C10 1.393(8) . ?
C9 H9A 0.9500 . ?
C10 C15 1.542(7) . ?
C11 C13 1.520(8) . ?
C11 C14 1.532(9) . ?
C11 C12 1.534(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.535(8) . ?
C15 C17 1.535(8) . ?
C15 C18 1.544(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C22 1.530(7) . ?
C22 C23 1.524(9) . ?
C22 C25 1.528(8) . ?
C22 C24 1.531(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.481(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.401(8) . ?
C28 C31 1.532(7) . ?
C29 C30 1.403(7) . ?
C29 H29A 0.9500 . ?
C30 C35 1.537(7) . ?
C31 C32 1.524(9) . ?
C31 C33 1.529(9) . ?
C31 C34 1.532(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.521(8) . ?
C35 C36 1.525(9) . ?
C35 C38 1.555(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.499(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.524(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.517(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 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
O3 Mn1 O4 86.47(15) . . ?
O3 Mn1 O2 152.89(15) . . ?
O4 Mn1 O2 111.30(15) . . ?
O3 Mn1 O12 115.49(16) . . ?
O4 Mn1 O12 102.40(15) . . ?
O2 Mn1 O12 81.61(14) . . ?
O3 Mn1 O1 86.26(15) . . ?
O4 Mn1 O1 103.08(17) . . ?
O2 Mn1 O1 70.23(14) . . ?
O12 Mn1 O1 147.30(16) . . ?
O13 Mn11 O14 86.21(15) . . ?
O13 Mn11 O2 117.10(15) . . ?
O14 Mn11 O2 100.20(15) . . ?
O13 Mn11 O12 151.25(15) . . ?
O14 Mn11 O12 113.41(15) . . ?
O2 Mn11 O12 81.31(14) . . ?
O13 Mn11 O11 87.85(15) . . ?
O14 Mn11 O11 93.81(17) . . ?
O2 Mn11 O11 151.91(15) . . ?
O12 Mn11 O11 70.77(14) . . ?
O13 Mn11 O5 88.07(14) . . ?
O14 Mn11 O5 171.57(15) . . ?
O2 Mn11 O5 76.96(14) . . ?
O12 Mn11 O5 74.23(14) . . ?
O11 Mn11 O5 92.16(15) . . ?
N1 O1 C6 108.9(4) . . ?
N1 O1 Mn1 117.3(3) . . ?
C6 O1 Mn1 133.8(4) . . ?
C1 O2 Mn1 117.1(3) . . ?
C1 O2 Mn11 137.4(3) . . ?
Mn1 O2 Mn11 92.93(15) . . ?
C8 O3 Mn1 128.7(4) . . ?
C10 O4 Mn1 128.6(4) . . ?
C42 O5 C39 108.1(4) . . ?
C42 O5 Mn11 120.2(3) . . ?
C39 O5 Mn11 115.4(3) . . ?
C26 O11 N11 108.9(4) . . ?
C26 O11 Mn11 131.8(4) . . ?
N11 O11 Mn11 117.9(3) . . ?
C21 O12 Mn1 143.8(3) . . ?
C21 O12 Mn11 116.7(3) . . ?
Mn1 O12 Mn11 92.43(15) . . ?
C28 O13 Mn11 129.0(4) . . ?
C30 O14 Mn11 128.9(4) . . ?
C1 N1 O1 108.8(4) . . ?
C1 N1 H1A 125.6 . . ?
O1 N1 H1A 125.6 . . ?
C21 N11 O11 109.0(4) . . ?
C21 N11 H11A 125.5 . . ?
O11 N11 H11A 125.5 . . ?
N1 C1 O2 124.6(5) . . ?
N1 C1 C2 116.8(5) . . ?
O2 C1 C2 118.6(5) . . ?
C5 C2 C1 107.8(5) . . ?
C5 C2 C4 111.0(5) . . ?
C1 C2 C4 110.0(5) . . ?
C5 C2 C3 109.1(5) . . ?
C1 C2 C3 110.6(5) . . ?
C4 C2 C3 108.4(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C6 C7 111.0(6) . . ?
O1 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
O1 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C9 125.0(5) . . ?
O3 C8 C11 115.1(5) . . ?
C9 C8 C11 119.9(5) . . ?
C10 C9 C8 126.7(5) . . ?
C10 C9 H9A 116.7 . . ?
C8 C9 H9A 116.7 . . ?
O4 C10 C9 124.3(5) . . ?
O4 C10 C15 115.0(5) . . ?
C9 C10 C15 120.7(5) . . ?
C13 C11 C14 110.8(6) . . ?
C13 C11 C12 108.0(5) . . ?
C14 C11 C12 109.3(6) . . ?
C13 C11 C8 114.6(5) . . ?
C14 C11 C8 106.5(5) . . ?
C12 C11 C8 107.4(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 108.4(5) . . ?
C16 C15 C10 113.9(5) . . ?
C17 C15 C10 108.4(5) . . ?
C16 C15 C18 109.3(5) . . ?
C17 C15 C18 109.4(5) . . ?
C10 C15 C18 107.5(5) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N11 C21 O12 125.0(5) . . ?
N11 C21 C22 115.8(5) . . ?
O12 C21 C22 119.2(5) . . ?
C23 C22 C25 110.5(6) . . ?
C23 C22 C21 109.2(5) . . ?
C25 C22 C21 111.9(5) . . ?
C23 C22 C24 107.9(6) . . ?
C25 C22 C24 109.7(6) . . ?
C21 C22 C24 107.4(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O11 C26 C27 111.5(7) . . ?
O11 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
O11 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O13 C28 C29 124.0(5) . . ?
O13 C28 C31 114.8(5) . . ?
C29 C28 C31 121.1(5) . . ?
C28 C29 C30 126.8(5) . . ?
C28 C29 H29A 116.6 . . ?
C30 C29 H29A 116.6 . . ?
O14 C30 C29 124.2(5) . . ?
O14 C30 C35 114.7(5) . . ?
C29 C30 C35 121.1(5) . . ?
C32 C31 C33 110.7(6) . . ?
C32 C31 C28 107.6(5) . . ?
C33 C31 C28 114.0(5) . . ?
C32 C31 C34 108.5(5) . . ?
C33 C31 C34 108.8(6) . . ?
C28 C31 C34 107.0(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C36 109.7(5) . . ?
C37 C35 C30 114.0(5) . . ?
C36 C35 C30 108.2(5) . . ?
C37 C35 C38 108.1(5) . . ?
C36 C35 C38 109.5(5) . . ?
C30 C35 C38 107.1(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C39 C40 105.1(5) . . ?
O5 C39 H39A 110.7 . . ?
C40 C39 H39A 110.7 . . ?
O5 C39 H39B 110.7 . . ?
C40 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C39 C40 C41 101.7(5) . . ?
C39 C40 H40A 111.4 . . ?
C41 C40 H40A 111.4 . . ?
C39 C40 H40B 111.4 . . ?
C41 C40 H40B 111.4 . . ?
H40A C40 H40B 109.3 . . ?
C42 C41 C40 101.3(5) . . ?
C42 C41 H41A 111.5 . . ?
C40 C41 H41A 111.5 . . ?
C42 C41 H41B 111.5 . . ?
C40 C41 H41B 111.5 . . ?
H41A C41 H41B 109.3 . . ?
O5 C42 C41 105.6(5) . . ?
O5 C42 H42A 110.6 . . ?
C41 C42 H42A 110.6 . . ?
O5 C42 H42B 110.6 . . ?
C41 C42 H42B 110.6 . . ?
H42A C42 H42B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mn1 O1 N1 178.7(4) . . . . ?
O4 Mn1 O1 N1 -95.8(4) . . . . ?
O2 Mn1 O1 N1 12.4(4) . . . . ?
O12 Mn1 O1 N1 44.5(6) . . . . ?
O3 Mn1 O1 C6 -1.2(6) . . . . ?
O4 Mn1 O1 C6 84.3(6) . . . . ?
O2 Mn1 O1 C6 -167.5(6) . . . . ?
O12 Mn1 O1 C6 -135.4(5) . . . . ?
O3 Mn1 O2 C1 -42.5(5) . . . . ?
O4 Mn1 O2 C1 85.6(4) . . . . ?
O12 Mn1 O2 C1 -174.3(4) . . . . ?
O1 Mn1 O2 C1 -11.2(4) . . . . ?
O3 Mn1 O2 Mn11 106.1(3) . . . . ?
O4 Mn1 O2 Mn11 -125.77(15) . . . . ?
O12 Mn1 O2 Mn11 -25.67(14) . . . . ?
O1 Mn1 O2 Mn11 137.45(19) . . . . ?
O13 Mn11 O2 C1 5.7(5) . . . . ?
O14 Mn11 O2 C1 -85.3(5) . . . . ?
O12 Mn11 O2 C1 162.3(5) . . . . ?
O11 Mn11 O2 C1 156.0(5) . . . . ?
O5 Mn11 O2 C1 86.6(5) . . . . ?
O13 Mn11 O2 Mn1 -131.12(15) . . . . ?
O14 Mn11 O2 Mn1 137.92(15) . . . . ?
O12 Mn11 O2 Mn1 25.53(14) . . . . ?
O11 Mn11 O2 Mn1 19.2(4) . . . . ?
O5 Mn11 O2 Mn1 -50.18(13) . . . . ?
O4 Mn1 O3 C8 -6.0(5) . . . . ?
O2 Mn1 O3 C8 126.8(5) . . . . ?
O12 Mn1 O3 C8 -108.0(5) . . . . ?
O1 Mn1 O3 C8 97.4(5) . . . . ?
O3 Mn1 O4 C10 4.5(5) . . . . ?
O2 Mn1 O4 C10 -154.4(4) . . . . ?
O12 Mn1 O4 C10 119.9(4) . . . . ?
O1 Mn1 O4 C10 -80.8(5) . . . . ?
O13 Mn11 O5 C42 -91.3(4) . . . . ?
O14 Mn11 O5 C42 -138.6(10) . . . . ?
O2 Mn11 O5 C42 150.3(4) . . . . ?
O12 Mn11 O5 C42 65.8(4) . . . . ?
O11 Mn11 O5 C42 -3.6(4) . . . . ?
O13 Mn11 O5 C39 41.0(4) . . . . ?
O14 Mn11 O5 C39 -6.3(12) . . . . ?
O2 Mn11 O5 C39 -77.4(4) . . . . ?
O12 Mn11 O5 C39 -161.9(4) . . . . ?
O11 Mn11 O5 C39 128.8(4) . . . . ?
O13 Mn11 O11 C26 -28.1(6) . . . . ?
O14 Mn11 O11 C26 57.9(6) . . . . ?
O2 Mn11 O11 C26 178.0(5) . . . . ?
O12 Mn11 O11 C26 171.4(6) . . . . ?
O5 Mn11 O11 C26 -116.1(6) . . . . ?
O13 Mn11 O11 N11 167.0(4) . . . . ?
O14 Mn11 O11 N11 -106.9(4) . . . . ?
O2 Mn11 O11 N11 13.2(6) . . . . ?
O12 Mn11 O11 N11 6.6(3) . . . . ?
O5 Mn11 O11 N11 79.0(4) . . . . ?
O3 Mn1 O12 C21 12.7(6) . . . . ?
O4 Mn1 O12 C21 -79.3(6) . . . . ?
O2 Mn1 O12 C21 170.6(6) . . . . ?
O1 Mn1 O12 C21 140.2(6) . . . . ?
O3 Mn1 O12 Mn11 -132.43(15) . . . . ?
O4 Mn1 O12 Mn11 135.56(14) . . . . ?
O2 Mn1 O12 Mn11 25.46(14) . . . . ?
O1 Mn1 O12 Mn11 -4.9(4) . . . . ?
O13 Mn11 O12 C21 -50.4(5) . . . . ?
O14 Mn11 O12 C21 79.3(4) . . . . ?
O2 Mn11 O12 C21 176.7(4) . . . . ?
O11 Mn11 O12 C21 -6.4(4) . . . . ?
O5 Mn11 O12 C21 -104.4(4) . . . . ?
O13 Mn11 O12 Mn1 107.3(3) . . . . ?
O14 Mn11 O12 Mn1 -122.90(16) . . . . ?
O2 Mn11 O12 Mn1 -25.48(14) . . . . ?
O11 Mn11 O12 Mn1 151.38(19) . . . . ?
O5 Mn11 O12 Mn1 53.33(14) . . . . ?
O14 Mn11 O13 C28 -8.0(4) . . . . ?
O2 Mn11 O13 C28 -107.5(4) . . . . ?
O12 Mn11 O13 C28 127.1(4) . . . . ?
O11 Mn11 O13 C28 86.0(5) . . . . ?
O5 Mn11 O13 C28 178.2(4) . . . . ?
O13 Mn11 O14 C30 10.2(5) . . . . ?
O2 Mn11 O14 C30 127.0(5) . . . . ?
O12 Mn11 O14 C30 -148.1(4) . . . . ?
O11 Mn11 O14 C30 -77.4(5) . . . . ?
O5 Mn11 O14 C30 57.6(12) . . . . ?
C6 O1 N1 C1 168.1(5) . . . . ?
Mn1 O1 N1 C1 -11.8(6) . . . . ?
C26 O11 N11 C21 -174.0(5) . . . . ?
Mn11 O11 N11 C21 -5.9(6) . . . . ?
O1 N1 C1 O2 1.8(8) . . . . ?
O1 N1 C1 C2 -178.6(5) . . . . ?
Mn1 O2 C1 N1 9.5(7) . . . . ?
Mn11 O2 C1 N1 -120.3(6) . . . . ?
Mn1 O2 C1 C2 -170.2(4) . . . . ?
Mn11 O2 C1 C2 60.0(7) . . . . ?
N1 C1 C2 C5 -126.5(6) . . . . ?
O2 C1 C2 C5 53.2(7) . . . . ?
N1 C1 C2 C4 112.4(6) . . . . ?
O2 C1 C2 C4 -67.9(7) . . . . ?
N1 C1 C2 C3 -7.3(7) . . . . ?
O2 C1 C2 C3 172.4(5) . . . . ?
N1 O1 C6 C7 83.3(6) . . . . ?
Mn1 O1 C6 C7 -96.8(7) . . . . ?
Mn1 O3 C8 C9 4.9(8) . . . . ?
Mn1 O3 C8 C11 -176.2(4) . . . . ?
O3 C8 C9 C10 0.2(9) . . . . ?
C11 C8 C9 C10 -178.6(5) . . . . ?
Mn1 O4 C10 C9 -1.9(8) . . . . ?
Mn1 O4 C10 C15 178.8(3) . . . . ?
C8 C9 C10 O4 -1.7(9) . . . . ?
C8 C9 C10 C15 177.5(5) . . . . ?
O3 C8 C11 C13 174.6(6) . . . . ?
C9 C8 C11 C13 -6.4(8) . . . . ?
O3 C8 C11 C14 -62.4(7) . . . . ?
C9 C8 C11 C14 116.5(6) . . . . ?
O3 C8 C11 C12 54.6(7) . . . . ?
C9 C8 C11 C12 -126.4(6) . . . . ?
O4 C10 C15 C16 -179.0(5) . . . . ?
C9 C10 C15 C16 1.7(8) . . . . ?
O4 C10 C15 C17 60.3(6) . . . . ?
C9 C10 C15 C17 -119.0(6) . . . . ?
O4 C10 C15 C18 -57.9(6) . . . . ?
C9 C10 C15 C18 122.9(6) . . . . ?
O11 N11 C21 O12 -0.1(8) . . . . ?
O11 N11 C21 C22 179.2(5) . . . . ?
Mn1 O12 C21 N11 -134.2(6) . . . . ?
Mn11 O12 C21 N11 6.0(7) . . . . ?
Mn1 O12 C21 C22 46.5(8) . . . . ?
Mn11 O12 C21 C22 -173.2(4) . . . . ?
N11 C21 C22 C23 117.5(7) . . . . ?
O12 C21 C22 C23 -63.2(7) . . . . ?
N11 C21 C22 C25 -5.2(8) . . . . ?
O12 C21 C22 C25 174.1(5) . . . . ?
N11 C21 C22 C24 -125.8(6) . . . . ?
O12 C21 C22 C24 53.6(7) . . . . ?
N11 O11 C26 C27 -74.4(7) . . . . ?
Mn11 O11 C26 C27 119.7(7) . . . . ?
Mn11 O13 C28 C29 4.3(8) . . . . ?
Mn11 O13 C28 C31 -173.2(3) . . . . ?
O13 C28 C29 C30 1.5(9) . . . . ?
C31 C28 C29 C30 178.8(5) . . . . ?
Mn11 O14 C30 C29 -8.7(8) . . . . ?
Mn11 O14 C30 C35 172.2(4) . . . . ?
C28 C29 C30 O14 0.9(9) . . . . ?
C28 C29 C30 C35 179.9(6) . . . . ?
O13 C28 C31 C32 -58.0(7) . . . . ?
C29 C28 C31 C32 124.4(6) . . . . ?
O13 C28 C31 C33 178.7(6) . . . . ?
C29 C28 C31 C33 1.1(9) . . . . ?
O13 C28 C31 C34 58.4(7) . . . . ?
C29 C28 C31 C34 -119.2(6) . . . . ?
O14 C30 C35 C37 -175.2(5) . . . . ?
C29 C30 C35 C37 5.7(8) . . . . ?
O14 C30 C35 C36 62.3(7) . . . . ?
C29 C30 C35 C36 -116.8(6) . . . . ?
O14 C30 C35 C38 -55.7(6) . . . . ?
C29 C30 C35 C38 125.2(6) . . . . ?
C42 O5 C39 C40 -15.6(6) . . . . ?
Mn11 O5 C39 C40 -153.4(4) . . . . ?
O5 C39 C40 C41 36.0(6) . . . . ?
C39 C40 C41 C42 -42.2(6) . . . . ?
C39 O5 C42 C41 -11.5(6) . . . . ?
Mn11 O5 C42 C41 123.9(4) . . . . ?
C40 C41 C42 O5 33.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.156
_refine_diff_density_min         -2.076
_refine_diff_density_rms         0.152
####################################################################### 
# 
# 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_[Mn(tmhd)(TMEDA)Cl]2
_database_code_depnum_ccdc_archive 'CCDC 2002604'
loop_
_audit_author_name
_audit_author_address
'Bo Park'
;Korea Research Institute of Chemical Technology (KRICT)
South Korea
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H70 Cl2 Mn2 N4 O4'
_chemical_formula_weight         779.72

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.3578(3)
_cell_length_b                   18.3221(5)
_cell_length_c                   11.8508(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.785(1)
_cell_angle_gamma                90.00
_cell_volume                     2088.4(1)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.35

_exptl_crystal_description       Block
_exptl_crystal_colour            silver
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8612
_exptl_absorpt_correction_T_max  0.9339
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5228
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         28.40
_reflns_number_total             5228
_reflns_number_gt                4652
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0245P)²+1.0428P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5228
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.610970(17) 0.043274(9) 0.145050(16) 0.01199(5) Uani 1 1 d . . .
Cl1 Cl 0.46822(3) -0.072307(15) 0.07931(3) 0.01557(7) Uani 1 1 d . . .
O1 O 0.72415(9) 0.14155(5) 0.19609(8) 0.01597(17) Uani 1 1 d . . .
O2 O 0.46541(8) 0.09856(5) 0.20060(8) 0.01582(17) Uani 1 1 d . . .
N1 N 0.81942(10) -0.00854(6) 0.14868(10) 0.0175(2) Uani 1 1 d . . .
N2 N 0.71072(11) -0.00157(6) 0.34828(9) 0.0184(2) Uani 1 1 d . . .
C1 C 0.68807(12) 0.20341(6) 0.22281(10) 0.0136(2) Uani 1 1 d . . .
C2 C 0.56501(12) 0.21694(6) 0.24252(11) 0.0163(2) Uani 1 1 d . . .
H2A H 0.5492 0.2653 0.2634 0.020 Uiso 1 1 calc R . .
C3 C 0.46273(12) 0.16392(6) 0.23358(10) 0.0136(2) Uani 1 1 d . . .
C4 C 0.79457(13) 0.26476(7) 0.23531(12) 0.0175(2) Uani 1 1 d . . .
C5 C 0.93107(13) 0.24260(8) 0.33786(12) 0.0233(3) Uani 1 1 d . . .
H5A H 1.0011 0.2806 0.3484 0.035 Uiso 1 1 calc R . .
H5B H 0.9642 0.1964 0.3168 0.035 Uiso 1 1 calc R . .
H5C H 0.9148 0.2367 0.4137 0.035 Uiso 1 1 calc R . .
C6 C 0.81885(15) 0.26861(8) 0.11548(13) 0.0239(3) Uani 1 1 d . . .
H6A H 0.8861 0.3073 0.1206 0.036 Uiso 1 1 calc R . .
H6B H 0.7308 0.2793 0.0487 0.036 Uiso 1 1 calc R . .
H6C H 0.8552 0.2217 0.1005 0.036 Uiso 1 1 calc R . .
C7 C 0.74917(16) 0.33977(7) 0.26346(17) 0.0328(4) Uani 1 1 d . . .
H7A H 0.8217 0.3757 0.2701 0.049 Uiso 1 1 calc R . .
H7B H 0.7342 0.3376 0.3403 0.049 Uiso 1 1 calc R . .
H7C H 0.6625 0.3541 0.1979 0.049 Uiso 1 1 calc R . .
C8 C 0.33707(12) 0.18631(7) 0.26606(11) 0.0169(2) Uani 1 1 d . . .
C9 C 0.25019(15) 0.24218(9) 0.17192(16) 0.0338(4) Uani 1 1 d . . .
H9A H 0.1697 0.2569 0.1912 0.051 Uiso 1 1 calc R . .
H9B H 0.2181 0.2202 0.0908 0.051 Uiso 1 1 calc R . .
H9C H 0.3073 0.2851 0.1737 0.051 Uiso 1 1 calc R . .
C10 C 0.24659(14) 0.11969(7) 0.26194(13) 0.0223(3) Uani 1 1 d . . .
H10A H 0.1672 0.1345 0.2827 0.033 Uiso 1 1 calc R . .
H10B H 0.3017 0.0832 0.3205 0.033 Uiso 1 1 calc R . .
H10C H 0.2129 0.0987 0.1800 0.033 Uiso 1 1 calc R . .
C11 C 0.38707(16) 0.21957(9) 0.39386(14) 0.0304(3) Uani 1 1 d . . .
H11A H 0.3065 0.2334 0.4136 0.046 Uiso 1 1 calc R . .
H11B H 0.4436 0.2629 0.3966 0.046 Uiso 1 1 calc R . .
H11C H 0.4430 0.1836 0.4531 0.046 Uiso 1 1 calc R . .
C12 C 0.90741(14) -0.01573(8) 0.27804(12) 0.0244(3) Uani 1 1 d . . .
H12A H 0.9435 0.0329 0.3111 0.029 Uiso 1 1 calc R . .
H12B H 0.9879 -0.0474 0.2863 0.029 Uiso 1 1 calc R . .
C13 C 0.82816(15) -0.04800(8) 0.35140(13) 0.0247(3) Uani 1 1 d . . .
H13A H 0.7926 -0.0968 0.3186 0.030 Uiso 1 1 calc R . .
H13B H 0.8925 -0.0543 0.4368 0.030 Uiso 1 1 calc R . .
C14 C 0.88956(14) 0.04072(8) 0.08960(14) 0.0248(3) Uani 1 1 d . . .
H14A H 0.9763 0.0181 0.0920 0.037 Uiso 1 1 calc R . .
H14B H 0.9103 0.0874 0.1329 0.037 Uiso 1 1 calc R . .
H14C H 0.8283 0.0490 0.0049 0.037 Uiso 1 1 calc R . .
C15 C 0.79877(14) -0.07905(7) 0.08517(13) 0.0241(3) Uani 1 1 d . . .
H15A H 0.8888 -0.0982 0.0894 0.036 Uiso 1 1 calc R . .
H15B H 0.7379 -0.0723 -0.0001 0.036 Uiso 1 1 calc R . .
H15C H 0.7558 -0.1136 0.1239 0.036 Uiso 1 1 calc R . .
C16 C 0.75971(15) 0.05983(8) 0.43360(12) 0.0259(3) Uani 1 1 d . . .
H16A H 0.8005 0.0411 0.5168 0.039 Uiso 1 1 calc R . .
H16B H 0.6812 0.0919 0.4262 0.039 Uiso 1 1 calc R . .
H16C H 0.8301 0.0875 0.4146 0.039 Uiso 1 1 calc R . .
C17 C 0.61095(16) -0.04439(8) 0.38286(13) 0.0275(3) Uani 1 1 d . . .
H17A H 0.6562 -0.0617 0.4667 0.041 Uiso 1 1 calc R . .
H17B H 0.5791 -0.0863 0.3282 0.041 Uiso 1 1 calc R . .
H17C H 0.5312 -0.0137 0.3767 0.041 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1109(8) . ?
Mn1 O2 2.1141(8) . ?
Mn1 N1 2.3443(10) . ?
Mn1 N2 2.3866(11) . ?
Mn1 Cl1 2.5310(3) 3_655 ?
Mn1 Cl1 2.5343(3) . ?
Cl1 Mn1 2.5310(3) 3_655 ?
O1 C1 1.2699(14) . ?
O2 C3 1.2632(14) . ?
N1 C12 1.4701(17) . ?
N1 C15 1.4703(16) . ?
N1 C14 1.4866(17) . ?
N2 C16 1.4713(16) . ?
N2 C17 1.4717(17) . ?
N2 C13 1.4736(17) . ?
C1 C2 1.4005(16) . ?
C1 C4 1.5430(16) . ?
C2 C3 1.4120(16) . ?
C2 H2A 0.9500 . ?
C3 C8 1.5434(16) . ?
C4 C7 1.5290(18) . ?
C4 C6 1.5330(18) . ?
C4 C5 1.5380(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.5285(17) . ?
C8 C11 1.5334(19) . ?
C8 C9 1.5353(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.519(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 83.48(3) . . ?
O1 Mn1 N1 86.01(3) . . ?
O2 Mn1 N1 161.21(4) . . ?
O1 Mn1 N2 91.03(4) . . ?
O2 Mn1 N2 86.70(4) . . ?
N1 Mn1 N2 77.95(4) . . ?
O1 Mn1 Cl1 92.91(3) . 3_655 ?
O2 Mn1 Cl1 103.64(3) . 3_655 ?
N1 Mn1 Cl1 92.38(3) . 3_655 ?
N2 Mn1 Cl1 169.28(3) . 3_655 ?
O1 Mn1 Cl1 178.11(3) . . ?
O2 Mn1 Cl1 95.39(2) . . ?
N1 Mn1 Cl1 95.48(3) . . ?
N2 Mn1 Cl1 90.42(3) . . ?
Cl1 Mn1 Cl1 85.872(10) 3_655 . ?
Mn1 Cl1 Mn1 94.127(10) 3_655 . ?
C1 O1 Mn1 130.49(7) . . ?
C3 O2 Mn1 130.60(8) . . ?
C12 N1 C15 111.79(11) . . ?
C12 N1 C14 108.87(10) . . ?
C15 N1 C14 107.21(10) . . ?
C12 N1 Mn1 105.41(8) . . ?
C15 N1 Mn1 112.86(7) . . ?
C14 N1 Mn1 110.69(8) . . ?
C16 N2 C17 108.36(11) . . ?
C16 N2 C13 110.69(11) . . ?
C17 N2 C13 110.09(11) . . ?
C16 N2 Mn1 109.88(8) . . ?
C17 N2 Mn1 112.26(8) . . ?
C13 N2 Mn1 105.56(8) . . ?
O1 C1 C2 124.73(11) . . ?
O1 C1 C4 114.09(10) . . ?
C2 C1 C4 121.17(10) . . ?
C1 C2 C3 124.73(11) . . ?
C1 C2 H2A 117.6 . . ?
C3 C2 H2A 117.6 . . ?
O2 C3 C2 124.98(11) . . ?
O2 C3 C8 116.52(10) . . ?
C2 C3 C8 118.50(10) . . ?
C7 C4 C6 109.29(11) . . ?
C7 C4 C5 109.38(11) . . ?
C6 C4 C5 108.99(10) . . ?
C7 C4 C1 114.14(10) . . ?
C6 C4 C1 107.57(10) . . ?
C5 C4 C1 107.36(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C11 109.10(11) . . ?
C10 C8 C9 108.79(11) . . ?
C11 C8 C9 110.17(12) . . ?
C10 C8 C3 110.10(10) . . ?
C11 C8 C3 110.18(10) . . ?
C9 C8 C3 108.49(10) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 111.97(11) . . ?
N1 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N2 C13 C12 112.15(11) . . ?
N2 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mn1 Cl1 Mn1 50.0(8) . . . 3_655 ?
O2 Mn1 Cl1 Mn1 103.34(3) . . . 3_655 ?
N1 Mn1 Cl1 Mn1 -92.00(3) . . . 3_655 ?
N2 Mn1 Cl1 Mn1 -169.94(3) . . . 3_655 ?
Cl1 Mn1 Cl1 Mn1 0.0 3_655 . . 3_655 ?
O2 Mn1 O1 C1 -11.09(10) . . . . ?
N1 Mn1 O1 C1 -175.49(10) . . . . ?
N2 Mn1 O1 C1 -97.65(10) . . . . ?
Cl1 Mn1 O1 C1 92.32(10) 3_655 . . . ?
Cl1 Mn1 O1 C1 42.4(8) . . . . ?
O1 Mn1 O2 C3 6.35(10) . . . . ?
N1 Mn1 O2 C3 62.75(16) . . . . ?
N2 Mn1 O2 C3 97.77(10) . . . . ?
Cl1 Mn1 O2 C3 -85.07(10) 3_655 . . . ?
Cl1 Mn1 O2 C3 -172.12(10) . . . . ?
O1 Mn1 N1 C12 73.86(8) . . . . ?
O2 Mn1 N1 C12 17.82(16) . . . . ?
N2 Mn1 N1 C12 -18.05(8) . . . . ?
Cl1 Mn1 N1 C12 166.61(8) 3_655 . . . ?
Cl1 Mn1 N1 C12 -107.31(8) . . . . ?
O1 Mn1 N1 C15 -163.86(9) . . . . ?
O2 Mn1 N1 C15 140.09(11) . . . . ?
N2 Mn1 N1 C15 104.23(9) . . . . ?
Cl1 Mn1 N1 C15 -71.11(9) 3_655 . . . ?
Cl1 Mn1 N1 C15 14.97(9) . . . . ?
O1 Mn1 N1 C14 -43.70(8) . . . . ?
O2 Mn1 N1 C14 -99.74(13) . . . . ?
N2 Mn1 N1 C14 -135.61(9) . . . . ?
Cl1 Mn1 N1 C14 49.06(8) 3_655 . . . ?
Cl1 Mn1 N1 C14 135.14(8) . . . . ?
O1 Mn1 N2 C16 22.53(9) . . . . ?
O2 Mn1 N2 C16 -60.88(9) . . . . ?
N1 Mn1 N2 C16 108.23(9) . . . . ?
Cl1 Mn1 N2 C16 134.15(13) 3_655 . . . ?
Cl1 Mn1 N2 C16 -156.25(8) . . . . ?
O1 Mn1 N2 C17 143.19(9) . . . . ?
O2 Mn1 N2 C17 59.78(9) . . . . ?
N1 Mn1 N2 C17 -131.12(9) . . . . ?
Cl1 Mn1 N2 C17 -105.19(16) 3_655 . . . ?
Cl1 Mn1 N2 C17 -35.60(9) . . . . ?
O1 Mn1 N2 C13 -96.86(8) . . . . ?
O2 Mn1 N2 C13 179.74(8) . . . . ?
N1 Mn1 N2 C13 -11.16(8) . . . . ?
Cl1 Mn1 N2 C13 14.8(2) 3_655 . . . ?
Cl1 Mn1 N2 C13 84.36(8) . . . . ?
Mn1 O1 C1 C2 10.65(18) . . . . ?
Mn1 O1 C1 C4 -170.65(8) . . . . ?
O1 C1 C2 C3 -1.0(2) . . . . ?
C4 C1 C2 C3 -179.66(11) . . . . ?
Mn1 O2 C3 C2 -1.11(18) . . . . ?
Mn1 O2 C3 C8 178.85(7) . . . . ?
C1 C2 C3 O2 -3.9(2) . . . . ?
C1 C2 C3 C8 176.14(11) . . . . ?
O1 C1 C4 C7 178.14(12) . . . . ?
C2 C1 C4 C7 -3.11(18) . . . . ?
O1 C1 C4 C6 56.71(14) . . . . ?
C2 C1 C4 C6 -124.54(12) . . . . ?
O1 C1 C4 C5 -60.46(13) . . . . ?
C2 C1 C4 C5 118.30(12) . . . . ?
O2 C3 C8 C10 5.33(15) . . . . ?
C2 C3 C8 C10 -174.71(11) . . . . ?
O2 C3 C8 C11 125.72(12) . . . . ?
C2 C3 C8 C11 -54.32(15) . . . . ?
O2 C3 C8 C9 -113.61(13) . . . . ?
C2 C3 C8 C9 66.35(15) . . . . ?
C15 N1 C12 C13 -76.93(14) . . . . ?
C14 N1 C12 C13 164.82(11) . . . . ?
Mn1 N1 C12 C13 46.04(12) . . . . ?
C16 N2 C13 C12 -79.40(14) . . . . ?
C17 N2 C13 C12 160.82(11) . . . . ?
Mn1 N2 C13 C12 39.45(12) . . . . ?
N1 C12 C13 N2 -61.84(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_20150210lt_0m
_database_code_depnum_ccdc_archive 'CCDC 2002602'
loop_
_audit_author_name
_audit_author_address
'Bo Park'
;Korea Research Institute of Chemical Technology (KRICT)
South Korea
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H68 Mn2 N2 O6'
_chemical_formula_weight         710.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.1761(4)
_cell_length_b                   9.1185(4)
_cell_length_c                   21.7996(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.970(2)
_cell_angle_gamma                90.00
_cell_volume                     2017.95(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.13

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8785
_exptl_absorpt_correction_T_max  0.9487
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4994
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         28.31
_reflns_number_total             4994
_reflns_number_gt                4168
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0827P)²+2.0010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4994
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C9A C 0.0037(7) 0.8094(10) 0.1588(3) 0.042(2) Uani 0.446(12) 1 d P A 1
H9AA H -0.0177 0.9075 0.1427 0.063 Uiso 0.446(12) 1 calc PR A 1
H9AB H 0.0699 0.8173 0.1935 0.063 Uiso 0.446(12) 1 calc PR A 1
H9AC H -0.0761 0.7633 0.1726 0.063 Uiso 0.446(12) 1 calc PR A 1
C10A C -0.0173(8) 0.8393(14) 0.0804(8) 0.083(5) Uani 0.446(12) 1 d P A 1
H10A H -0.0001 0.8462 0.0368 0.124 Uiso 0.446(12) 1 calc PR A 1
H10B H 0.0095 0.9308 0.1013 0.124 Uiso 0.446(12) 1 calc PR A 1
H10C H -0.1116 0.8229 0.0842 0.124 Uiso 0.446(12) 1 calc PR A 1
C11A C 0.0414(11) 0.5577(12) 0.1216(5) 0.054(3) Uani 0.446(12) 1 d P A 1
H11A H 0.0574 0.5008 0.0847 0.081 Uiso 0.446(12) 1 calc PR A 1
H11B H -0.0484 0.5394 0.1332 0.081 Uiso 0.446(12) 1 calc PR A 1
H11C H 0.1045 0.5282 0.1553 0.081 Uiso 0.446(12) 1 calc PR A 1
C9B C 0.0209(8) 0.714(2) 0.1777(5) 0.125(6) Uani 0.554(12) 1 d P A 2
H9BA H 0.0965 0.6795 0.2040 0.187 Uiso 0.554(12) 1 calc PR A 2
H9BB H -0.0542 0.6488 0.1818 0.187 Uiso 0.554(12) 1 calc PR A 2
H9BC H -0.0025 0.8137 0.1903 0.187 Uiso 0.554(12) 1 calc PR A 2
C10B C -0.0244(4) 0.7598(9) 0.0476(3) 0.0435(17) Uani 0.554(12) 1 d P A 2
H10D H 0.0294 0.7449 0.0125 0.065 Uiso 0.554(12) 1 calc PR A 2
H10E H -0.0504 0.8631 0.0495 0.065 Uiso 0.554(12) 1 calc PR A 2
H10F H -0.1033 0.6983 0.0427 0.065 Uiso 0.554(12) 1 calc PR A 2
C11B C 0.0375(11) 0.5644(15) 0.0856(9) 0.120(7) Uani 0.554(12) 1 d P A 2
H11D H 0.0595 0.5591 0.0426 0.181 Uiso 0.554(12) 1 calc PR A 2
H11E H -0.0547 0.5363 0.0886 0.181 Uiso 0.554(12) 1 calc PR A 2
H11F H 0.0945 0.4974 0.1105 0.181 Uiso 0.554(12) 1 calc PR A 2
Mn1 Mn 0.41697(3) 0.87563(4) 0.025264(13) 0.02336(12) Uani 1 1 d . . .
N1 N 0.3499(2) 0.7953(2) -0.07245(8) 0.0298(4) Uani 1 1 d . . .
O1 O 0.49196(14) 0.79751(18) 0.11061(7) 0.0272(3) Uani 1 1 d . . .
O2 O 0.23690(16) 0.7925(2) 0.05112(7) 0.0327(4) Uani 1 1 d . . .
O3 O 0.40920(14) 1.10112(18) 0.02126(7) 0.0261(3) Uani 1 1 d . . .
C1 C 0.4300(2) 0.7559(2) 0.15624(9) 0.0237(4) Uani 1 1 d . . .
C2 C 0.2936(2) 0.7339(3) 0.15515(10) 0.0277(4) Uani 1 1 d . . .
H2A H 0.2617 0.7992 0.1872 0.033 Uiso 1 1 calc R . .
H2B H 0.2812 0.6324 0.1697 0.033 Uiso 1 1 calc R . .
C3 C 0.2048(2) 0.7515(2) 0.10324(10) 0.0265(4) Uani 1 1 d . A .
C4 C 0.5173(2) 0.7277(3) 0.21592(10) 0.0276(4) Uani 1 1 d . . .
C5 C 0.5973(4) 0.5937(4) 0.20550(16) 0.0643(10) Uani 1 1 d . . .
H5A H 0.5385 0.5094 0.1981 0.096 Uiso 1 1 calc R . .
H5B H 0.6570 0.5749 0.2419 0.096 Uiso 1 1 calc R . .
H5C H 0.6489 0.6088 0.1697 0.096 Uiso 1 1 calc R . .
C6 C 0.6101(4) 0.8601(4) 0.22773(14) 0.0561(9) Uani 1 1 d . . .
H6A H 0.6620 0.8750 0.1920 0.084 Uiso 1 1 calc R . .
H6B H 0.6694 0.8412 0.2642 0.084 Uiso 1 1 calc R . .
H6C H 0.5578 0.9481 0.2344 0.084 Uiso 1 1 calc R . .
C7 C 0.4391(3) 0.7085(4) 0.27279(13) 0.0521(8) Uani 1 1 d . . .
H7A H 0.3790 0.6250 0.2667 0.078 Uiso 1 1 calc R . .
H7B H 0.3881 0.7977 0.2793 0.078 Uiso 1 1 calc R . .
H7C H 0.4999 0.6906 0.3088 0.078 Uiso 1 1 calc R . .
C8 C 0.0578(2) 0.7169(3) 0.10864(12) 0.0342(5) Uani 1 1 d . . .
C12 C 0.4031(2) 1.2023(3) 0.07015(11) 0.0308(5) Uani 1 1 d . . .
C13 C 0.5341(3) 1.1915(3) 0.10967(10) 0.0316(5) Uani 1 1 d . . .
H13A H 0.5375 1.2702 0.1410 0.038 Uiso 1 1 calc R . .
H13B H 0.5379 1.0961 0.1314 0.038 Uiso 1 1 calc R . .
C14 C 0.2918(3) 1.1615(3) 0.11066(13) 0.0418(6) Uani 1 1 d . . .
H14A H 0.3078 1.0632 0.1278 0.063 Uiso 1 1 calc R . .
H14B H 0.2077 1.1623 0.0859 0.063 Uiso 1 1 calc R . .
H14C H 0.2886 1.2327 0.1442 0.063 Uiso 1 1 calc R . .
C15 C 0.3786(3) 1.3554(3) 0.04292(14) 0.0438(6) Uani 1 1 d . . .
H15A H 0.2945 1.3563 0.0182 0.066 Uiso 1 1 calc R . .
H15B H 0.4500 1.3808 0.0168 0.066 Uiso 1 1 calc R . .
H15C H 0.3758 1.4271 0.0763 0.066 Uiso 1 1 calc R . .
C16 C 0.2915(3) 0.6475(3) -0.07655(12) 0.0417(6) Uani 1 1 d . . .
H16A H 0.2667 0.6241 -0.1197 0.063 Uiso 1 1 calc R . .
H16B H 0.2130 0.6446 -0.0529 0.063 Uiso 1 1 calc R . .
H16C H 0.3558 0.5755 -0.0598 0.063 Uiso 1 1 calc R . .
C17 C 0.2476(3) 0.9021(3) -0.09296(12) 0.0383(6) Uani 1 1 d . . .
H17A H 0.2124 0.8772 -0.1346 0.057 Uiso 1 1 calc R . .
H17B H 0.2860 1.0007 -0.0929 0.057 Uiso 1 1 calc R . .
H17C H 0.1764 0.8996 -0.0649 0.057 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C9A C8 1.515(7) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C8 1.465(9) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A C8 1.491(11) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C9B C8 1.578(10) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B C8 1.572(6) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C8 1.488(11) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
Mn1 O3 2.0592(17) . ?
Mn1 O1 2.0868(15) . ?
Mn1 O2 2.0959(16) . ?
Mn1 O3 2.1097(14) 3_675 ?
Mn1 N1 2.3106(18) . ?
Mn1 Mn1 3.0774(6) 3_675 ?
N1 C17 1.473(3) . ?
N1 C16 1.473(3) . ?
N1 C13 1.482(3) 3_675 ?
O1 C1 1.272(2) . ?
O2 C3 1.261(3) . ?
O3 C12 1.414(3) . ?
O3 Mn1 2.1097(14) 3_675 ?
C1 C2 1.401(3) . ?
C1 C4 1.545(3) . ?
C2 C3 1.408(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.541(3) . ?
C4 C5 1.494(4) . ?
C4 C7 1.529(3) . ?
C4 C6 1.543(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 C14 1.529(3) . ?
C12 C15 1.531(3) . ?
C12 C13 1.540(3) . ?
C13 N1 1.482(3) 3_675 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 C9A H9AA 109.5 . . ?
C8 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C8 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8 C10A H10A 109.5 . . ?
C8 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8 C11A H11A 109.5 . . ?
C8 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C8 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C8 C9B H9BA 109.5 . . ?
C8 C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C8 C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8 C10B H10D 109.5 . . ?
C8 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8 C11B H11D 109.5 . . ?
C8 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O3 Mn1 O1 112.91(6) . . ?
O3 Mn1 O2 109.92(7) . . ?
O1 Mn1 O2 84.80(6) . . ?
O3 Mn1 O3 84.85(6) . 3_675 ?
O1 Mn1 O3 101.30(6) . 3_675 ?
O2 Mn1 O3 160.62(7) . 3_675 ?
O3 Mn1 N1 105.64(7) . . ?
O1 Mn1 N1 141.27(7) . . ?
O2 Mn1 N1 85.72(7) . . ?
O3 Mn1 N1 78.02(6) 3_675 . ?
O3 Mn1 Mn1 43.06(4) . 3_675 ?
O1 Mn1 Mn1 113.25(4) . 3_675 ?
O2 Mn1 Mn1 151.01(5) . 3_675 ?
O3 Mn1 Mn1 41.79(5) 3_675 3_675 ?
N1 Mn1 Mn1 92.19(5) . 3_675 ?
C17 N1 C16 108.2(2) . . ?
C17 N1 C13 110.66(19) . 3_675 ?
C16 N1 C13 112.0(2) . 3_675 ?
C17 N1 Mn1 103.15(15) . . ?
C16 N1 Mn1 115.98(15) . . ?
C13 N1 Mn1 106.46(13) 3_675 . ?
C1 O1 Mn1 128.96(14) . . ?
C3 O2 Mn1 129.48(14) . . ?
C12 O3 Mn1 128.53(13) . . ?
C12 O3 Mn1 112.27(13) . 3_675 ?
Mn1 O3 Mn1 95.15(6) . 3_675 ?
O1 C1 C2 124.98(19) . . ?
O1 C1 C4 114.88(18) . . ?
C2 C1 C4 120.13(18) . . ?
C1 C2 C3 125.30(19) . . ?
C1 C2 H2A 106.0 . . ?
C3 C2 H2A 106.0 . . ?
C1 C2 H2B 106.0 . . ?
C3 C2 H2B 106.0 . . ?
H2A C2 H2B 106.3 . . ?
O2 C3 C2 124.5(2) . . ?
O2 C3 C8 116.3(2) . . ?
C2 C3 C8 119.2(2) . . ?
C5 C4 C7 110.4(2) . . ?
C5 C4 C6 109.4(3) . . ?
C7 C4 C6 107.5(2) . . ?
C5 C4 C1 107.2(2) . . ?
C7 C4 C1 113.6(2) . . ?
C6 C4 C1 108.67(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10A C8 C11B 121.0(12) . . ?
C10A C8 C11A 139.5(7) . . ?
C11B C8 C11A 30.6(7) . . ?
C10A C8 C9A 70.9(9) . . ?
C11B C8 C9A 135.7(6) . . ?
C11A C8 C9A 110.8(5) . . ?
C10A C8 C3 107.0(4) . . ?
C11B C8 C3 106.2(4) . . ?
C11A C8 C3 109.6(5) . . ?
C9A C8 C3 110.1(3) . . ?
C10A C8 C10B 39.0(6) . . ?
C11B C8 C10B 83.9(10) . . ?
C11A C8 C10B 110.1(6) . . ?
C9A C8 C10B 105.9(5) . . ?
C3 C8 C10B 110.3(3) . . ?
C10A C8 C9B 105.1(11) . . ?
C11B C8 C9B 105.8(8) . . ?
C11A C8 C9B 76.6(7) . . ?
C9A C8 C9B 36.5(7) . . ?
C3 C8 C9B 111.8(4) . . ?
C10B C8 C9B 131.6(6) . . ?
O3 C12 C14 110.5(2) . . ?
O3 C12 C15 108.5(2) . . ?
C14 C12 C15 109.8(2) . . ?
O3 C12 C13 107.35(18) . . ?
C14 C12 C13 108.0(2) . . ?
C15 C12 C13 112.7(2) . . ?
N1 C13 C12 112.33(17) 3_675 . ?
N1 C13 H13A 109.1 3_675 . ?
C12 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 3_675 . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mn1 N1 C17 -35.96(15) . . . . ?
O1 Mn1 N1 C17 149.74(13) . . . . ?
O2 Mn1 N1 C17 73.55(15) . . . . ?
O3 Mn1 N1 C17 -117.07(15) 3_675 . . . ?
Mn1 Mn1 N1 C17 -77.49(14) 3_675 . . . ?
O3 Mn1 N1 C16 -154.06(18) . . . . ?
O1 Mn1 N1 C16 31.6(2) . . . . ?
O2 Mn1 N1 C16 -44.55(19) . . . . ?
O3 Mn1 N1 C16 124.83(19) 3_675 . . . ?
Mn1 Mn1 N1 C16 164.41(18) 3_675 . . . ?
O3 Mn1 N1 C13 80.58(15) . . . 3_675 ?
O1 Mn1 N1 C13 -93.72(16) . . . 3_675 ?
O2 Mn1 N1 C13 -169.91(15) . . . 3_675 ?
O3 Mn1 N1 C13 -0.53(14) 3_675 . . 3_675 ?
Mn1 Mn1 N1 C13 39.05(14) 3_675 . . 3_675 ?
O3 Mn1 O1 C1 95.36(19) . . . . ?
O2 Mn1 O1 C1 -14.09(19) . . . . ?
O3 Mn1 O1 C1 -175.49(18) 3_675 . . . ?
N1 Mn1 O1 C1 -90.6(2) . . . . ?
Mn1 Mn1 O1 C1 142.38(17) 3_675 . . . ?
O3 Mn1 O2 C3 -98.4(2) . . . . ?
O1 Mn1 O2 C3 14.1(2) . . . . ?
O3 Mn1 O2 C3 123.6(2) 3_675 . . . ?
N1 Mn1 O2 C3 156.5(2) . . . . ?
Mn1 Mn1 O2 C3 -116.71(19) 3_675 . . . ?
O1 Mn1 O3 C12 -23.82(18) . . . . ?
O2 Mn1 O3 C12 68.96(18) . . . . ?
O3 Mn1 O3 C12 -123.93(19) 3_675 . . . ?
N1 Mn1 O3 C12 160.05(17) . . . . ?
Mn1 Mn1 O3 C12 -123.92(19) 3_675 . . . ?
O1 Mn1 O3 Mn1 100.11(6) . . . 3_675 ?
O2 Mn1 O3 Mn1 -167.12(6) . . . 3_675 ?
O3 Mn1 O3 Mn1 0.0 3_675 . . 3_675 ?
N1 Mn1 O3 Mn1 -76.02(7) . . . 3_675 ?
Mn1 O1 C1 C2 9.9(3) . . . . ?
Mn1 O1 C1 C4 -170.73(14) . . . . ?
O1 C1 C2 C3 1.5(4) . . . . ?
C4 C1 C2 C3 -177.9(2) . . . . ?
Mn1 O2 C3 C2 -9.6(3) . . . . ?
Mn1 O2 C3 C8 171.34(16) . . . . ?
C1 C2 C3 O2 -1.6(4) . . . . ?
C1 C2 C3 C8 177.4(2) . . . . ?
O1 C1 C4 C5 -69.5(3) . . . . ?
C2 C1 C4 C5 109.9(3) . . . . ?
O1 C1 C4 C7 168.2(2) . . . . ?
C2 C1 C4 C7 -12.3(3) . . . . ?
O1 C1 C4 C6 48.6(3) . . . . ?
C2 C1 C4 C6 -131.9(2) . . . . ?
O2 C3 C8 C10A -47.9(8) . . . . ?
C2 C3 C8 C10A 133.0(8) . . . . ?
O2 C3 C8 C11B 82.5(9) . . . . ?
C2 C3 C8 C11B -96.5(9) . . . . ?
O2 C3 C8 C11A 114.5(5) . . . . ?
C2 C3 C8 C11A -64.6(5) . . . . ?
O2 C3 C8 C9A -123.4(4) . . . . ?
C2 C3 C8 C9A 57.6(5) . . . . ?
O2 C3 C8 C10B -6.9(4) . . . . ?
C2 C3 C8 C10B 174.1(4) . . . . ?
O2 C3 C8 C9B -162.5(9) . . . . ?
C2 C3 C8 C9B 18.4(9) . . . . ?
Mn1 O3 C12 C14 -51.4(3) . . . . ?
Mn1 O3 C12 C14 -168.13(17) 3_675 . . . ?
Mn1 O3 C12 C15 -171.81(16) . . . . ?
Mn1 O3 C12 C15 71.5(2) 3_675 . . . ?
Mn1 O3 C12 C13 66.1(2) . . . . ?
Mn1 O3 C12 C13 -50.65(19) 3_675 . . . ?
O3 C12 C13 N1 51.4(2) . . . 3_675 ?
C14 C12 C13 N1 170.5(2) . . . 3_675 ?
C15 C12 C13 N1 -68.0(3) . . . 3_675 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.079
