# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_596y
_database_code_depnum_ccdc_archive 'CCDC 2067897'
loop_
_audit_author_name
_audit_author_address
'Bin Yang'
;Shanxi University
China
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-02-28 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         'C30 H20 Mn N2 O6'
_chemical_formula_sum            'C30 H20 Mn N2 O6'
_chemical_formula_weight         559.42

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                   9.9216(7)
_cell_length_b                   10.1928(7)
_cell_length_c                   13.1745(9)
_cell_angle_alpha                75.270(2)
_cell_angle_beta                 79.492(2)
_cell_angle_gamma                75.665(2)
_cell_volume                     1238.24(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2796
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             574
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13805
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         28.241
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             6010
_reflns_number_gt                3948
_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-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+0.2519P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6010
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 0.54525(4) 0.82671(4) 0.51005(3) 0.03461(12) Uani 1 1 d . . . . .
O1 O 0.7684(2) 0.8067(2) 0.55477(14) 0.0540(5) Uani 1 1 d . . . . .
O2 O 0.61442(17) 0.69690(18) 0.65972(13) 0.0444(4) Uani 1 1 d . . . . .
O3 O 0.72154(18) 0.51441(17) 0.83798(13) 0.0432(4) Uani 1 1 d . . . . .
O4 O 0.42941(17) 0.98161(16) 0.59749(12) 0.0377(4) Uani 1 1 d . . . . .
O5 O 0.2902(2) 0.8741(2) 0.72757(15) 0.0635(6) Uani 1 1 d . . . . .
N1 N 0.6308(2) 0.6671(2) 0.41265(16) 0.0395(5) Uani 1 1 d . . . . .
N2 N 0.3610(2) 0.7753(2) 0.46393(15) 0.0365(5) Uani 1 1 d . . . . .
C1 C 0.7670(3) 0.6131(3) 0.3914(2) 0.0546(7) Uani 1 1 d . . . . .
H1 H 0.8313 0.6464 0.4159 0.066 Uiso 1 1 calc R U . . .
C2 C 0.8166(3) 0.5110(3) 0.3351(3) 0.0673(9) Uani 1 1 d . . . . .
H2 H 0.9124 0.4766 0.3214 0.081 Uiso 1 1 calc R U . . .
C3 C 0.7231(4) 0.4606(3) 0.2997(3) 0.0683(9) Uani 1 1 d . . . . .
H3 H 0.7542 0.3904 0.2623 0.082 Uiso 1 1 calc R U . . .
C4 C 0.5821(3) 0.5151(3) 0.3199(2) 0.0530(7) Uani 1 1 d . . . . .
H4 H 0.5167 0.4829 0.2958 0.064 Uiso 1 1 calc R U . . .
C5 C 0.5386(3) 0.6189(2) 0.37690(18) 0.0359(5) Uani 1 1 d . . . . .
C6 C 0.3883(3) 0.6831(2) 0.40158(18) 0.0360(5) Uani 1 1 d . . . . .
C7 C 0.2824(3) 0.6539(3) 0.3612(2) 0.0548(8) Uani 1 1 d . . . . .
H7 H 0.3028 0.5890 0.3191 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1461(3) 0.7225(3) 0.3845(3) 0.0629(9) Uani 1 1 d . . . . .
H8 H 0.0737 0.7063 0.3565 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1176(3) 0.8150(3) 0.4493(2) 0.0579(8) Uani 1 1 d . . . . .
H9 H 0.0259 0.8602 0.4672 0.069 Uiso 1 1 calc R U . . .
C10 C 0.2273(3) 0.8393(3) 0.4872(2) 0.0488(7) Uani 1 1 d . . . . .
H10 H 0.2082 0.9025 0.5306 0.059 Uiso 1 1 calc R U . . .
C11 C 0.7285(3) 0.7368(3) 0.6431(2) 0.0370(5) Uani 1 1 d . . . . .
C12 C 0.8131(2) 0.7115(2) 0.73321(18) 0.0330(5) Uani 1 1 d . . . . .
C13 C 0.9037(2) 0.8008(3) 0.7236(2) 0.0441(6) Uani 1 1 d . . . . .
H13 H 0.9160 0.8652 0.6604 0.053 Uiso 1 1 calc R U . . .
C14 C 0.9753(3) 0.7961(3) 0.8052(2) 0.0525(7) Uani 1 1 d . . . . .
H14 H 1.0360 0.8555 0.7970 0.063 Uiso 1 1 calc R U . . .
C15 C 0.9555(3) 0.7025(3) 0.8986(2) 0.0557(8) Uani 1 1 d . . . . .
H15 H 1.0011 0.7002 0.9550 0.067 Uiso 1 1 calc R U . . .
C16 C 0.8690(3) 0.6117(3) 0.9100(2) 0.0489(7) Uani 1 1 d . . . . .
H16 H 0.8577 0.5477 0.9737 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7988(2) 0.6148(2) 0.82770(19) 0.0359(5) Uani 1 1 d . . . . .
C18 C 0.6103(3) 0.5100(2) 0.92081(19) 0.0367(6) Uani 1 1 d . . . . .
C19 C 0.4863(3) 0.6056(3) 0.9098(2) 0.0452(6) Uani 1 1 d . . . . .
H19 H 0.4771 0.6766 0.8495 0.054 Uiso 1 1 calc R U . . .
C20 C 0.3744(3) 0.5946(3) 0.9903(2) 0.0445(6) Uani 1 1 d . . . . .
H20 H 0.2895 0.6581 0.9838 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3663(2) 0.9566(3) 0.69348(19) 0.0378(6) Uani 1 1 d . . . . .
C22 C 0.4042(2) 1.0316(2) 0.76656(17) 0.0337(5) Uani 1 1 d . . . . .
C23 C 0.3048(2) 1.1053(3) 0.83037(18) 0.0388(6) Uani 1 1 d . . . . .
C24 C 0.3438(3) 1.1705(3) 0.8967(2) 0.0594(8) Uani 1 1 d . . . . .
H24 H 0.2758 1.2213 0.9386 0.071 Uiso 1 1 calc R U . . .
C25 C 0.4843(3) 1.1599(4) 0.9008(2) 0.0670(9) Uani 1 1 d . . . . .
H25 H 0.5108 1.2032 0.9459 0.080 Uiso 1 1 calc R U . . .
C26 C 0.5848(3) 1.0860(3) 0.8385(2) 0.0561(8) Uani 1 1 d . . . . .
H26 H 0.6794 1.0774 0.8421 0.067 Uiso 1 1 calc R U . . .
C27 C 0.5446(3) 1.0248(3) 0.7708(2) 0.0421(6) Uani 1 1 d . . . . .
H27 H 0.6130 0.9777 0.7267 0.050 Uiso 1 1 calc R U . . .
O6 O 0.16274(17) 1.1204(2) 0.82400(13) 0.0486(5) Uani 1 1 d . . . . .
C28 C 0.0846(2) 1.0583(3) 0.91384(19) 0.0373(6) Uani 1 1 d . . . . .
C29 C 0.1421(3) 0.9465(3) 0.9881(2) 0.0429(6) Uani 1 1 d . . . . .
H29 H 0.2382 0.9104 0.9801 0.052 Uiso 1 1 calc R U . . .
C30 C -0.0579(2) 1.1124(3) 0.9255(2) 0.0415(6) Uani 1 1 d . . . . .
H30 H -0.0970 1.1881 0.8755 0.050 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 O4 2.1432(16) 2_676 ?
Mn1 O4 2.1643(15) . ?
Mn1 O2 2.1970(17) . ?
Mn1 N1 2.235(2) . ?
Mn1 N2 2.2418(19) . ?
Mn1 O1 2.3411(19) . ?
O1 C11 1.252(3) . ?
O2 C11 1.260(3) . ?
O3 C17 1.391(3) . ?
O3 C18 1.404(3) . ?
O4 C21 1.297(3) . ?
O4 Mn1 2.1432(16) 2_676 ?
O5 C21 1.216(3) . ?
N1 C1 1.334(3) . ?
N1 C5 1.340(3) . ?
N2 C10 1.343(3) . ?
N2 C6 1.348(3) . ?
C1 C2 1.372(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.363(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.485(3) . ?
C6 C7 1.384(3) . ?
C7 C8 1.379(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.510(3) . ?
C12 C17 1.386(3) . ?
C12 C13 1.400(3) . ?
C13 C14 1.378(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9300 . ?
C18 C20 1.371(3) 2_667 ?
C18 C19 1.373(3) . ?
C19 C20 1.394(3) . ?
C19 H19 0.9300 . ?
C20 C18 1.371(3) 2_667 ?
C20 H20 0.9300 . ?
C21 C22 1.517(3) . ?
C22 C23 1.377(3) . ?
C22 C27 1.388(3) . ?
C23 C24 1.379(3) . ?
C23 O6 1.395(3) . ?
C24 C25 1.381(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.371(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.370(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
O6 C28 1.389(3) . ?
C28 C29 1.377(3) . ?
C28 C30 1.381(3) . ?
C29 C30 1.381(3) 2_577 ?
C29 H29 0.9300 . ?
C30 C29 1.381(3) 2_577 ?
C30 H30 0.9300 . ?

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
O4 Mn1 O4 76.80(6) 2_676 . ?
O4 Mn1 O2 139.63(6) 2_676 . ?
O4 Mn1 O2 87.91(6) . . ?
O4 Mn1 N1 104.11(7) 2_676 . ?
O4 Mn1 N1 170.60(7) . . ?
O2 Mn1 N1 96.89(7) . . ?
O4 Mn1 N2 104.55(7) 2_676 . ?
O4 Mn1 N2 97.64(7) . . ?
O2 Mn1 N2 114.49(7) . . ?
N1 Mn1 N2 73.02(7) . . ?
O4 Mn1 O1 87.68(6) 2_676 . ?
O4 Mn1 O1 98.46(7) . . ?
O2 Mn1 O1 57.54(6) . . ?
N1 Mn1 O1 90.93(7) . . ?
N2 Mn1 O1 161.65(7) . . ?
C11 O1 Mn1 86.97(15) . . ?
C11 O2 Mn1 93.36(15) . . ?
C17 O3 C18 116.21(17) . . ?
C21 O4 Mn1 131.05(15) . 2_676 ?
C21 O4 Mn1 125.70(15) . . ?
Mn1 O4 Mn1 103.20(6) 2_676 . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Mn1 124.22(18) . . ?
C5 N1 Mn1 117.61(15) . . ?
C10 N2 C6 118.6(2) . . ?
C10 N2 Mn1 123.85(16) . . ?
C6 N2 Mn1 117.28(15) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.5(2) . . ?
N1 C5 C6 116.2(2) . . ?
C4 C5 C6 122.3(2) . . ?
N2 C6 C7 121.6(2) . . ?
N2 C6 C5 115.8(2) . . ?
C7 C6 C5 122.6(2) . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 118.7(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 122.5(3) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
O1 C11 O2 121.1(2) . . ?
O1 C11 C12 118.8(2) . . ?
O2 C11 C12 119.8(2) . . ?
C17 C12 C13 117.8(2) . . ?
C17 C12 C11 124.9(2) . . ?
C13 C12 C11 117.0(2) . . ?
C14 C13 C12 121.9(3) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 118.8(2) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.2(2) . . ?
C16 C17 O3 119.4(2) . . ?
C12 C17 O3 120.3(2) . . ?
C20 C18 C19 121.0(2) 2_667 . ?
C20 C18 O3 119.0(2) 2_667 . ?
C19 C18 O3 119.9(2) . . ?
C18 C19 C20 119.0(2) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C18 C20 C19 120.0(2) 2_667 . ?
C18 C20 H20 120.0 2_667 . ?
C19 C20 H20 120.0 . . ?
O5 C21 O4 125.1(2) . . ?
O5 C21 C22 120.5(2) . . ?
O4 C21 C22 114.16(19) . . ?
C23 C22 C27 118.2(2) . . ?
C23 C22 C21 122.7(2) . . ?
C27 C22 C21 119.1(2) . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 O6 119.4(2) . . ?
C22 C23 O6 119.7(2) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C22 121.5(2) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
C28 O6 C23 116.15(19) . . ?
C29 C28 O6 123.4(2) . . ?
C29 C28 C30 120.0(2) . . ?
O6 C28 C30 116.6(2) . . ?
C28 C29 C30 120.4(2) . 2_577 ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 2_577 . ?
C28 C30 C29 119.5(2) . 2_577 ?
C28 C30 H30 120.2 . . ?
C29 C30 H30 120.2 2_577 . ?

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
C19 H19 O2 0.93 2.60 3.291(3) 131.1 .
C7 H7 O3 0.93 2.62 3.491(3) 156.0 2_666
C4 H4 O2 0.93 2.40 3.185(3) 142.4 2_666
C1 H1 O1 0.93 2.65 3.273(4) 125.2 .
C19 H19 O2 0.93 2.60 3.291(3) 131.1 .
C7 H7 O3 0.93 2.62 3.491(3) 156.0 2_666
C4 H4 O2 0.93 2.40 3.185(3) 142.4 2_666
C1 H1 O1 0.93 2.65 3.273(4) 125.2 .
C1 H1 O1 0.93 2.65 3.273(4) 125.2 .
C4 H4 O2 0.93 2.40 3.185(3) 142.4 2_666
C7 H7 O3 0.93 2.62 3.491(3) 156.0 2_666
C19 H19 O2 0.93 2.60 3.291(3) 131.1 .
C1 H1 O1 0.93 2.65 3.273(4) 125.2 .
C4 H4 O2 0.93 2.40 3.185(3) 142.4 2_666
C7 H7 O3 0.93 2.62 3.491(3) 156.0 2_666
C19 H19 O2 0.93 2.60 3.291(3) 131.1 .

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.053










####################################################################### 
# 
# 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_596-2
_database_code_depnum_ccdc_archive 'CCDC 2067902'
loop_
_audit_author_name
_audit_author_address
'Bin Yang'
;Shanxi University
China
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-02-28 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         'C60 H42 Mn2 N4 O13'
_chemical_formula_sum            'C60 H42 Mn2 N4 O13'
_chemical_formula_weight         1136.85

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   19.1662(18)
_cell_length_b                   12.1445(11)
_cell_length_c                   23.566(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.820(2)
_cell_angle_gamma                90
_cell_volume                     5222.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3994
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.18

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.556
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31515
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         27.840
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12100
_reflns_number_gt                6557
_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-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12100
_refine_ls_number_parameters     718
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_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 0.84019(2) 0.87495(3) 0.06400(2) 0.03415(11) Uani 1 1 d . . . . .
Mn2 Mn 0.64514(2) 0.81254(3) -0.08987(2) 0.03631(12) Uani 1 1 d . . . . .
O1 O 0.83394(11) 0.99025(15) 0.13422(7) 0.0489(5) Uani 1 1 d . . . . .
O2 O 0.78469(11) 1.14162(16) 0.08396(8) 0.0531(5) Uani 1 1 d . . . . .
O3 O 0.82460(9) 1.32781(14) 0.15907(8) 0.0442(5) Uani 1 1 d . . . . .
O4 O 0.80513(11) 1.00955(16) 0.00204(8) 0.0434(5) Uani 1 1 d D . . . .
H1 H 0.7929(16) 1.0597(19) 0.0224(11) 0.065 Uiso 1 1 d D U . . .
H4 H 0.7713(13) 1.007(2) -0.0297(9) 0.065 Uiso 1 1 d D U . . .
O5 O 0.84542(10) 0.76521(15) -0.00903(8) 0.0505(5) Uani 1 1 d . . . . .
O6 O 0.73773(11) 0.71530(17) -0.07222(9) 0.0639(6) Uani 1 1 d . . . . .
O7 O 0.92444(10) 0.68171(15) -0.09122(9) 0.0526(5) Uani 1 1 d . . . . .
O8 O 0.75119(10) 0.78014(16) 0.07445(8) 0.0487(5) Uani 1 1 d . . . . .
O9 O 0.65145(10) 0.82112(16) 0.00009(8) 0.0515(5) Uani 1 1 d . . . . .
O10 O 0.54907(11) 0.75164(16) 0.05864(11) 0.0707(7) Uani 1 1 d . . . . .
O11 O 0.68608(10) 0.97895(14) -0.10028(7) 0.0397(5) Uani 1 1 d . . . . .
O12 O 0.65617(11) 0.87590(16) -0.18022(8) 0.0512(5) Uani 1 1 d . . . . .
O13 O 0.70683(9) 1.19838(14) -0.11644(7) 0.0401(5) Uani 1 1 d . . . . .
N1 N 0.91325(12) 0.75707(18) 0.13325(9) 0.0419(6) Uani 1 1 d . . . . .
N2 N 0.95965(12) 0.93157(19) 0.08722(10) 0.0418(6) Uani 1 1 d . . . . .
N3 N 0.57047(13) 0.67915(19) -0.14442(10) 0.0455(6) Uani 1 1 d . . . . .
N4 N 0.52848(12) 0.86764(19) -0.10899(10) 0.0432(6) Uani 1 1 d . . . . .
C1 C 0.80941(14) 1.0871(2) 0.13017(12) 0.0370(6) Uani 1 1 d . . . . .
C2 C 0.80722(13) 1.1396(2) 0.18821(10) 0.0337(6) Uani 1 1 d . . . . .
C3 C 0.79464(14) 1.0731(2) 0.23183(12) 0.0447(7) Uani 1 1 d . . . . .
H3 H 0.7937 0.9972 0.2266 0.054 Uiso 1 1 calc R U . . .
C4 C 0.78349(17) 1.1153(3) 0.28263(13) 0.0568(9) Uani 1 1 d . . . . .
H4A H 0.7745 1.0685 0.3108 0.068 Uiso 1 1 calc R U . . .
C5 C 0.78592(17) 1.2278(3) 0.29107(13) 0.0605(9) Uani 1 1 d . . . . .
H5 H 0.7768 1.2576 0.3245 0.073 Uiso 1 1 calc R U . . .
C6 C 0.80173(15) 1.2957(3) 0.25010(12) 0.0491(8) Uani 1 1 d . . . . .
H6 H 0.8055 1.3713 0.2567 0.059 Uiso 1 1 calc R U . . .
C7 C 0.81202(13) 1.2521(2) 0.19908(11) 0.0354(6) Uani 1 1 d . . . . .
C8 C 0.88818(14) 1.3188(2) 0.14363(12) 0.0372(6) Uani 1 1 d . . . . .
C9 C 0.95283(15) 1.2802(2) 0.18122(12) 0.0459(7) Uani 1 1 d . . . . .
H9 H 0.9546 1.2524 0.2184 0.055 Uiso 1 1 calc R U . . .
C10 C 0.88570(17) 1.3586(3) 0.08863(13) 0.0599(9) Uani 1 1 d . . . . .
H10 H 0.8417 1.3846 0.0629 0.072 Uiso 1 1 calc R U . . .
C11 C 0.97985(17) 1.0216(2) 0.06379(13) 0.0522(8) Uani 1 1 d . . . . .
H11 H 0.9437 1.0623 0.0365 0.063 Uiso 1 1 calc R U . . .
C12 C 1.05142(18) 1.0575(3) 0.07785(15) 0.0619(9) Uani 1 1 d . . . . .
H12 H 1.0636 1.1200 0.0602 0.074 Uiso 1 1 calc R U . . .
C13 C 1.10343(19) 0.9980(3) 0.11851(17) 0.0748(11) Uani 1 1 d . . . . .
H13 H 1.1523 1.0195 0.1288 0.090 Uiso 1 1 calc R U . . .
C14 C 1.08430(16) 0.9069(3) 0.14422(15) 0.0647(10) Uani 1 1 d . . . . .
H14 H 1.1199 0.8671 0.1725 0.078 Uiso 1 1 calc R U . . .
C15 C 1.01151(15) 0.8741(2) 0.12805(12) 0.0423(7) Uani 1 1 d . . . . .
C16 C 0.98586(16) 0.7770(2) 0.15321(12) 0.0432(7) Uani 1 1 d . . . . .
C17 C 1.03199(17) 0.7078(3) 0.19573(13) 0.0555(9) Uani 1 1 d . . . . .
H17 H 1.0820 0.7224 0.2097 0.067 Uiso 1 1 calc R U . . .
C18 C 1.0042(2) 0.6191(3) 0.21695(14) 0.0624(9) Uani 1 1 d . . . . .
H18 H 1.0351 0.5731 0.2452 0.075 Uiso 1 1 calc R U . . .
C19 C 0.93076(19) 0.5983(2) 0.19641(13) 0.0590(9) Uani 1 1 d . . . . .
H19 H 0.9106 0.5379 0.2100 0.071 Uiso 1 1 calc R U . . .
C20 C 0.88717(17) 0.6699(2) 0.15475(13) 0.0530(8) Uani 1 1 d . . . . .
H20 H 0.8370 0.6565 0.1410 0.064 Uiso 1 1 calc R U . . .
C21 C 0.80462(15) 0.7017(2) -0.04567(12) 0.0360(6) Uani 1 1 d . . . . .
C22 C 0.83420(13) 0.5930(2) -0.05945(10) 0.0333(6) Uani 1 1 d . . . . .
C23 C 0.79695(15) 0.4975(2) -0.05406(11) 0.0425(7) Uani 1 1 d . . . . .
H23 H 0.7554 0.5026 -0.0417 0.051 Uiso 1 1 calc R U . . .
C24 C 0.81991(18) 0.3960(3) -0.06645(13) 0.0568(9) Uani 1 1 d . . . . .
H24 H 0.7954 0.3327 -0.0610 0.068 Uiso 1 1 calc R U . . .
C25 C 0.87956(19) 0.3888(3) -0.08698(13) 0.0601(9) Uani 1 1 d . . . . .
H25 H 0.8951 0.3201 -0.0958 0.072 Uiso 1 1 calc R U . . .
C26 C 0.91662(17) 0.4820(2) -0.09462(12) 0.0517(8) Uani 1 1 d . . . . .
H26 H 0.9565 0.4766 -0.1091 0.062 Uiso 1 1 calc R U . . .
C27 C 0.89391(15) 0.5840(2) -0.08048(11) 0.0385(7) Uani 1 1 d . . . . .
C28 C 0.98725(15) 0.6775(2) -0.10942(13) 0.0434(7) Uani 1 1 d . . . . .
C29 C 0.98406(16) 0.7177(2) -0.16388(13) 0.0496(8) Uani 1 1 d . . . . .
H29 H 0.9399 0.7435 -0.1894 0.059 Uiso 1 1 calc R U . . .
C30 C 1.05175(17) 0.6396(3) -0.07148(14) 0.0633(9) Uani 1 1 d . . . . .
H30 H 1.0535 0.6127 -0.0341 0.076 Uiso 1 1 calc R U . . .
C31 C 0.68757(15) 0.7609(2) 0.04226(11) 0.0358(6) Uani 1 1 d . . . . .
C32 C 0.65320(14) 0.6557(2) 0.05463(10) 0.0326(6) Uani 1 1 d . . . . .
C33 C 0.69173(15) 0.5575(2) 0.05938(11) 0.0430(7) Uani 1 1 d . . . . .
H33 H 0.7387 0.5585 0.0557 0.052 Uiso 1 1 calc R U . . .
C34 C 0.66243(17) 0.4588(2) 0.06940(12) 0.0533(8) Uani 1 1 d . . . . .
H34 H 0.6888 0.3938 0.0719 0.064 Uiso 1 1 calc R U . . .
C35 C 0.59372(19) 0.4579(2) 0.07562(13) 0.0588(9) Uani 1 1 d . . . . .
H35 H 0.5733 0.3914 0.0822 0.071 Uiso 1 1 calc R U . . .
C36 C 0.55429(17) 0.5540(2) 0.07232(14) 0.0570(8) Uani 1 1 d . . . . .
H36 H 0.5079 0.5525 0.0771 0.068 Uiso 1 1 calc R U . . .
C37 C 0.58404(15) 0.6519(2) 0.06184(12) 0.0431(7) Uani 1 1 d . . . . .
C38 C 0.48523(17) 0.7571(2) 0.07524(16) 0.0525(8) Uani 1 1 d . . . . .
C39 C 0.48919(16) 0.7654(3) 0.13412(15) 0.0618(9) Uani 1 1 d . . . . .
H39 H 0.5342 0.7604 0.1636 0.074 Uiso 1 1 calc R U . . .
C40 C 0.42525(15) 0.7816(2) 0.14958(13) 0.0517(8) Uani 1 1 d . . . . .
H40 H 0.4273 0.7872 0.1894 0.062 Uiso 1 1 calc R U . . .
C41 C 0.35959(14) 0.7890(2) 0.10565(12) 0.0369(7) Uani 1 1 d . . . . .
C42 C 0.35565(16) 0.7813(2) 0.04614(12) 0.0460(7) Uani 1 1 d . . . . .
H42 H 0.3108 0.7866 0.0165 0.055 Uiso 1 1 calc R U . . .
C43 C 0.41949(17) 0.7657(2) 0.03161(14) 0.0525(8) Uani 1 1 d . . . . .
H43 H 0.4177 0.7610 -0.0082 0.063 Uiso 1 1 calc R U . . .
C44 C 0.67835(13) 0.9653(2) -0.15500(11) 0.0343(6) Uani 1 1 d . . . . .
C45 C 0.69664(13) 1.0563(2) -0.19111(10) 0.0335(6) Uani 1 1 d . . . . .
C46 C 0.70468(15) 1.0303(2) -0.24638(11) 0.0449(7) Uani 1 1 d . . . . .
H46 H 0.6959 0.9585 -0.2605 0.054 Uiso 1 1 calc R U . . .
C47 C 0.72521(16) 1.1080(3) -0.28057(12) 0.0572(9) Uani 1 1 d . . . . .
H47 H 0.7319 1.0882 -0.3167 0.069 Uiso 1 1 calc R U . . .
C48 C 0.73585(17) 1.2152(3) -0.26113(13) 0.0590(9) Uani 1 1 d . . . . .
H48 H 0.7489 1.2683 -0.2844 0.071 Uiso 1 1 calc R U . . .
C49 C 0.72711(15) 1.2443(2) -0.20701(13) 0.0503(8) Uani 1 1 d . . . . .
H49 H 0.7339 1.3169 -0.1941 0.060 Uiso 1 1 calc R U . . .
C50 C 0.70839(13) 1.1652(2) -0.17225(11) 0.0365(6) Uani 1 1 d . . . . .
C51 C 0.51048(17) 0.9556(3) -0.08256(14) 0.0578(9) Uani 1 1 d . . . . .
H51 H 0.5481 1.0007 -0.0603 0.069 Uiso 1 1 calc R U . . .
C52 C 0.43954(18) 0.9836(3) -0.08625(16) 0.0659(10) Uani 1 1 d . . . . .
H52 H 0.4294 1.0457 -0.0671 0.079 Uiso 1 1 calc R U . . .
C53 C 0.38511(18) 0.9173(3) -0.11881(16) 0.0734(11) Uani 1 1 d . . . . .
H53 H 0.3366 0.9333 -0.1221 0.088 Uiso 1 1 calc R U . . .
C54 C 0.40180(17) 0.8264(3) -0.14693(15) 0.0639(9) Uani 1 1 d . . . . .
H54 H 0.3645 0.7813 -0.1698 0.077 Uiso 1 1 calc R U . . .
C55 C 0.47429(15) 0.8021(2) -0.14108(12) 0.0428(7) Uani 1 1 d . . . . .
C56 C 0.49880(16) 0.7033(2) -0.16670(12) 0.0440(7) Uani 1 1 d . . . . .
C57 C 0.45191(18) 0.6386(3) -0.21067(14) 0.0634(10) Uani 1 1 d . . . . .
H57 H 0.4024 0.6563 -0.2256 0.076 Uiso 1 1 calc R U . . .
C58 C 0.4791(2) 0.5485(3) -0.23180(15) 0.0733(11) Uani 1 1 d . . . . .
H58 H 0.4484 0.5051 -0.2616 0.088 Uiso 1 1 calc R U . . .
C59 C 0.5514(2) 0.5230(3) -0.20877(16) 0.0751(11) Uani 1 1 d . . . . .
H59 H 0.5706 0.4615 -0.2222 0.090 Uiso 1 1 calc R U . . .
C60 C 0.59584(18) 0.5898(3) -0.16519(14) 0.0608(9) Uani 1 1 d . . . . .
H60 H 0.6453 0.5722 -0.1496 0.073 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 O8 2.1338(18) . ?
Mn1 O4 2.1577(19) . ?
Mn1 O1 2.1988(18) . ?
Mn1 O5 2.2031(18) . ?
Mn1 N2 2.291(2) . ?
Mn1 N1 2.297(2) . ?
Mn2 O6 2.065(2) . ?
Mn2 O9 2.0887(18) . ?
Mn2 O11 2.2086(17) . ?
Mn2 N4 2.244(2) . ?
Mn2 N3 2.280(2) . ?
Mn2 O12 2.3337(18) . ?
O1 C1 1.259(3) . ?
O2 C1 1.238(3) . ?
O3 C8 1.379(3) . ?
O3 C7 1.390(3) . ?
O4 H1 0.851(17) . ?
O4 H4 0.828(16) . ?
O5 C21 1.241(3) . ?
O6 C21 1.254(3) . ?
O7 C27 1.380(3) . ?
O7 C28 1.397(3) . ?
O8 C31 1.245(3) . ?
O9 C31 1.257(3) . ?
O10 C37 1.375(3) . ?
O10 C38 1.396(3) . ?
O11 C44 1.263(3) . ?
O12 C44 1.248(3) . ?
O13 C41 1.381(3) 3_675 ?
O13 C50 1.384(3) . ?
N1 C20 1.335(3) . ?
N1 C16 1.347(3) . ?
N2 C11 1.334(3) . ?
N2 C15 1.347(3) . ?
N3 C60 1.341(4) . ?
N3 C56 1.344(3) . ?
N4 C51 1.334(4) . ?
N4 C55 1.343(3) . ?
C1 C2 1.521(3) . ?
C2 C3 1.385(3) . ?
C2 C7 1.388(3) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.372(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9300 . ?
C8 C9 1.367(3) . ?
C8 C10 1.371(4) . ?
C9 C29 1.391(4) 3_775 ?
C9 H9 0.9300 . ?
C10 C30 1.378(4) 3_775 ?
C10 H10 0.9300 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.360(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.471(4) . ?
C16 C17 1.396(4) . ?
C17 C18 1.363(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.510(3) . ?
C22 C27 1.384(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.371(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9300 . ?
C28 C29 1.357(4) . ?
C28 C30 1.365(4) . ?
C29 C9 1.390(4) 3_775 ?
C29 H29 0.9300 . ?
C30 C10 1.378(4) 3_775 ?
C30 H30 0.9300 . ?
C31 C32 1.506(3) . ?
C32 C37 1.388(3) . ?
C32 C33 1.390(3) . ?
C33 C34 1.374(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.374(4) . ?
C36 H36 0.9300 . ?
C38 C43 1.365(4) . ?
C38 C39 1.370(4) . ?
C39 C40 1.395(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.366(3) . ?
C40 H40 0.9300 . ?
C41 O13 1.381(3) 3_675 ?
C41 C42 1.384(4) . ?
C42 C43 1.381(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.501(3) . ?
C45 C50 1.392(3) . ?
C45 C46 1.394(3) . ?
C46 C47 1.374(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.375(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.382(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.379(4) . ?
C49 H49 0.9300 . ?
C51 C52 1.378(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.355(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.375(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.385(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.483(4) . ?
C56 C57 1.389(4) . ?
C57 C58 1.369(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.361(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.379(4) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?

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
O8 Mn1 O4 113.11(7) . . ?
O8 Mn1 O1 91.56(7) . . ?
O4 Mn1 O1 87.10(7) . . ?
O8 Mn1 O5 89.59(7) . . ?
O4 Mn1 O5 90.50(7) . . ?
O1 Mn1 O5 177.59(7) . . ?
O8 Mn1 N2 155.54(8) . . ?
O4 Mn1 N2 90.90(8) . . ?
O1 Mn1 N2 84.82(7) . . ?
O5 Mn1 N2 95.00(7) . . ?
O8 Mn1 N1 85.22(8) . . ?
O4 Mn1 N1 161.63(8) . . ?
O1 Mn1 N1 91.37(7) . . ?
O5 Mn1 N1 90.83(7) . . ?
N2 Mn1 N1 70.73(8) . . ?
O6 Mn2 O9 92.57(8) . . ?
O6 Mn2 O11 103.48(8) . . ?
O9 Mn2 O11 98.91(7) . . ?
O6 Mn2 N4 162.39(9) . . ?
O9 Mn2 N4 86.19(8) . . ?
O11 Mn2 N4 94.06(8) . . ?
O6 Mn2 N3 93.42(9) . . ?
O9 Mn2 N3 116.05(8) . . ?
O11 Mn2 N3 140.40(7) . . ?
N4 Mn2 N3 71.56(9) . . ?
O6 Mn2 O12 93.45(8) . . ?
O9 Mn2 O12 156.40(7) . . ?
O11 Mn2 O12 57.49(6) . . ?
N4 Mn2 O12 94.67(8) . . ?
N3 Mn2 O12 86.34(7) . . ?
C1 O1 Mn1 130.00(17) . . ?
C8 O3 C7 118.5(2) . . ?
Mn1 O4 H1 104.1(19) . . ?
Mn1 O4 H4 125(2) . . ?
H1 O4 H4 105(3) . . ?
C21 O5 Mn1 138.62(17) . . ?
C21 O6 Mn2 149.4(2) . . ?
C27 O7 C28 118.6(2) . . ?
C31 O8 Mn1 134.37(17) . . ?
C31 O9 Mn2 128.33(17) . . ?
C37 O10 C38 118.7(2) . . ?
C44 O11 Mn2 93.35(16) . . ?
C44 O12 Mn2 87.99(15) . . ?
C41 O13 C50 119.75(19) 3_675 . ?
C20 N1 C16 118.4(2) . . ?
C20 N1 Mn1 123.12(19) . . ?
C16 N1 Mn1 118.43(19) . . ?
C11 N2 C15 118.4(2) . . ?
C11 N2 Mn1 122.8(2) . . ?
C15 N2 Mn1 118.70(18) . . ?
C60 N3 C56 118.4(3) . . ?
C60 N3 Mn2 123.1(2) . . ?
C56 N3 Mn2 117.06(19) . . ?
C51 N4 C55 118.1(3) . . ?
C51 N4 Mn2 121.96(19) . . ?
C55 N4 Mn2 119.22(19) . . ?
O2 C1 O1 126.8(2) . . ?
O2 C1 C2 117.3(2) . . ?
O1 C1 C2 115.8(2) . . ?
C3 C2 C7 117.0(2) . . ?
C3 C2 C1 118.8(2) . . ?
C7 C2 C1 124.1(2) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 121.2(3) . . ?
C6 C7 O3 115.9(2) . . ?
C2 C7 O3 122.8(2) . . ?
C9 C8 C10 119.7(3) . . ?
C9 C8 O3 123.7(2) . . ?
C10 C8 O3 116.4(2) . . ?
C8 C9 C29 120.0(3) . 3_775 ?
C8 C9 H9 120.0 . . ?
C29 C9 H9 120.0 3_775 . ?
C8 C10 C30 120.1(3) . 3_775 ?
C8 C10 H10 119.9 . . ?
C30 C10 H10 119.9 3_775 . ?
N2 C11 C12 123.5(3) . . ?
N2 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N2 C15 C14 120.5(3) . . ?
N2 C15 C16 116.0(2) . . ?
C14 C15 C16 123.5(3) . . ?
N1 C16 C17 120.1(3) . . ?
N1 C16 C15 116.1(2) . . ?
C17 C16 C15 123.7(3) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 117.9(3) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
N1 C20 C19 123.5(3) . . ?
N1 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
O5 C21 O6 126.5(3) . . ?
O5 C21 C22 119.7(2) . . ?
O6 C21 C22 113.7(2) . . ?
C27 C22 C23 118.2(3) . . ?
C27 C22 C21 123.5(2) . . ?
C23 C22 C21 118.2(2) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
O7 C27 C22 116.2(2) . . ?
O7 C27 C26 122.8(2) . . ?
C22 C27 C26 120.7(3) . . ?
C29 C28 C30 120.7(3) . . ?
C29 C28 O7 118.9(3) . . ?
C30 C28 O7 120.3(3) . . ?
C28 C29 C9 119.6(3) . 3_775 ?
C28 C29 H29 120.2 . . ?
C9 C29 H29 120.2 3_775 . ?
C28 C30 C10 119.8(3) . 3_775 ?
C28 C30 H30 120.1 . . ?
C10 C30 H30 120.1 3_775 . ?
O8 C31 O9 124.9(3) . . ?
O8 C31 C32 116.5(2) . . ?
O9 C31 C32 118.6(2) . . ?
C37 C32 C33 117.8(3) . . ?
C37 C32 C31 122.9(2) . . ?
C33 C32 C31 119.4(2) . . ?
C34 C33 C32 121.8(3) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 O10 123.4(3) . . ?
C36 C37 C32 121.0(3) . . ?
O10 C37 C32 115.6(2) . . ?
C43 C38 C39 120.6(3) . . ?
C43 C38 O10 118.6(3) . . ?
C39 C38 O10 120.4(3) . . ?
C38 C39 C40 119.6(3) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 119.4(3) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 O13 123.7(2) . 3_675 ?
C40 C41 C42 121.0(3) . . ?
O13 C41 C42 115.3(2) 3_675 . ?
C43 C42 C41 118.9(3) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C38 C43 C42 120.5(3) . . ?
C38 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
O12 C44 O11 121.1(2) . . ?
O12 C44 C45 118.4(2) . . ?
O11 C44 C45 120.5(2) . . ?
C50 C45 C46 117.4(2) . . ?
C50 C45 C44 124.2(2) . . ?
C46 C45 C44 118.3(2) . . ?
C47 C46 C45 121.7(3) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C46 C47 C48 119.7(3) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 120.1(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 119.9(3) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 O13 116.6(2) . . ?
C49 C50 C45 121.2(3) . . ?
O13 C50 C45 122.1(2) . . ?
N4 C51 C52 124.0(3) . . ?
N4 C51 H51 118.0 . . ?
C52 C51 H51 118.0 . . ?
C53 C52 C51 117.6(3) . . ?
C53 C52 H52 121.2 . . ?
C51 C52 H52 121.2 . . ?
C52 C53 C54 119.8(3) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C55 119.8(3) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
N4 C55 C54 120.6(3) . . ?
N4 C55 C56 115.0(2) . . ?
C54 C55 C56 124.4(3) . . ?
N3 C56 C57 121.2(3) . . ?
N3 C56 C55 115.5(2) . . ?
C57 C56 C55 123.3(3) . . ?
C58 C57 C56 119.5(3) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C59 C58 C57 119.4(3) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 119.0(4) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
N3 C60 C59 122.5(3) . . ?
N3 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?

_refine_diff_density_max         0.239
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.056








