# 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_Mn-ONDI-1
_database_code_depnum_ccdc_archive 'CCDC 2167220'
loop_
_audit_author_name
_audit_author_address
'Harald Krautscheid'
;Universitaet Leipzig
Germany
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-07-28 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         ?
_chemical_formula_sum            'C14 H8 Mn N2 O8'
_chemical_formula_weight         387.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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                   6.9888(2)
_cell_length_b                   8.4994(3)
_cell_length_c                   11.9404(4)
_cell_angle_alpha                70.725(2)
_cell_angle_beta                 74.189(2)
_cell_angle_gamma                70.343(2)
_cell_volume                     620.01(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    15308
_cell_measurement_theta_min      3.99
_cell_measurement_theta_max      70.61

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_F_000             390
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    9.239
_shelx_estimated_absorpt_T_min   0.119
_shelx_estimated_absorpt_T_max   0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.0907
_exptl_absorpt_correction_T_max  0.4871
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11570
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.988
_diffrn_reflns_theta_max         70.493
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             2312
_reflns_number_gt                2148
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0954P)²+0.2480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2312
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.38176(6) -0.14996(5) 0.99778(3) 0.02548(19) Uani 1 1 d . . . . .
C1 C 0.4409(5) 0.1480(4) 0.7061(3) 0.0268(6) Uani 1 1 d . . . . .
C2 C 0.3951(4) 0.2699(3) 0.5882(2) 0.0233(6) Uani 1 1 d . . . . .
C3 C 0.4963(4) 0.2223(4) 0.4820(2) 0.0249(6) Uani 1 1 d . . . . .
H3 H 0.5897 0.1105 0.4852 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4611(4) 0.3392(4) 0.3694(2) 0.0246(5) Uani 1 1 d . . . . .
H4 H 0.5311 0.3064 0.2969 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3247(4) 0.5012(4) 0.3648(2) 0.0235(6) Uani 1 1 d . . . . .
C6 C 0.2892(4) 0.6265(4) 0.2481(2) 0.0242(6) Uani 1 1 d . . . . .
C7 C 0.0349(4) 0.8411(3) 0.3509(2) 0.0238(5) Uani 1 1 d . . . . .
C8 C 0.0790(4) 0.7182(3) 0.4684(2) 0.0223(5) Uani 1 1 d . . . . .
C9 C -0.0184(4) 0.7657(4) 0.5735(2) 0.0250(6) Uani 1 1 d . . . . .
H9 H -0.1117 0.8775 0.5705 0.030 Uiso 1 1 calc R U . . .
C10 C 0.0192(4) 0.6497(4) 0.6858(2) 0.0249(6) Uani 1 1 d . . . . .
H10 H -0.0476 0.6843 0.7579 0.030 Uiso 1 1 calc R U . . .
C11 C 0.1514(4) 0.4871(4) 0.6917(2) 0.0235(5) Uani 1 1 d . . . . .
C12 C 0.1904(4) 0.3659(4) 0.8107(2) 0.0263(6) Uani 1 1 d . . . . .
C13 C 0.2557(4) 0.4351(3) 0.5843(2) 0.0226(5) Uani 1 1 d . . . . .
C14 C 0.2203(4) 0.5523(3) 0.4716(2) 0.0223(5) Uani 1 1 d . . . . .
N1 N 0.3414(4) 0.2118(3) 0.8083(2) 0.0256(5) Uani 1 1 d . . . . .
N2 N 0.1534(4) 0.7848(3) 0.2479(2) 0.0242(5) Uani 1 1 d . . . . .
O1 O 0.5599(4) 0.0046(3) 0.7159(2) 0.0362(5) Uani 1 1 d . . . . .
O2 O 0.3931(3) 0.1090(3) 0.91632(17) 0.0294(5) Uani 1 1 d . . . . .
O3 O 0.0969(3) 0.4017(3) 0.90573(18) 0.0322(5) Uani 1 1 d . . . . .
O4 O -0.0934(3) 0.9795(2) 0.34017(17) 0.0287(4) Uani 1 1 d . . . . .
O5 O 0.1221(3) 0.8974(3) 0.13984(17) 0.0299(5) Uani 1 1 d . . . . .
O6 O 0.3827(3) 0.5951(3) 0.14959(17) 0.0291(4) Uani 1 1 d . . . . .
O1W O 0.1827(3) -0.1995(3) 0.90748(18) 0.0310(5) Uani 1 1 d . . . . .
H1WA H 0.1216 -0.1105 0.8445 0.047 Uiso 1 1 calc R U . . .
H1WB H 0.1575 -0.3100 0.9312 0.047 Uiso 1 1 calc R U . . .
O2W O 0.6525(3) -0.3249(3) 0.92298(18) 0.0299(4) Uani 1 1 d . . . . .
H2WA H 0.6169 -0.4077 0.9134 0.045 Uiso 1 1 d R U . . .
H2WB H 0.7347 -0.3769 0.9752 0.045 Uiso 1 1 d 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 O2 2.111(2) . ?
Mn1 O5 2.148(2) 1_546 ?
Mn1 O2W 2.157(2) . ?
Mn1 O1W 2.188(2) . ?
Mn1 O2 2.266(2) 2_657 ?
Mn1 O6 2.320(2) 1_546 ?
C1 O1 1.212(4) . ?
C1 N1 1.409(4) . ?
C1 C2 1.489(4) . ?
C2 C3 1.390(4) . ?
C2 C13 1.408(4) . ?
C3 C4 1.410(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C14 1.412(4) . ?
C5 C6 1.472(4) . ?
C6 O6 1.246(3) . ?
C6 N2 1.360(4) . ?
C7 O4 1.208(3) . ?
C7 N2 1.412(3) . ?
C7 C8 1.485(4) . ?
C8 C9 1.374(4) . ?
C8 C14 1.419(4) . ?
C9 C10 1.408(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(4) . ?
C10 H10 0.9500 . ?
C11 C13 1.422(4) . ?
C11 C12 1.486(4) . ?
C12 O3 1.224(4) . ?
C12 N1 1.381(4) . ?
C13 C14 1.412(4) . ?
N1 O2 1.362(3) . ?
N2 O5 1.351(3) . ?
O2 Mn1 2.266(2) 2_657 ?
O5 Mn1 2.148(2) 1_564 ?
O6 Mn1 2.320(2) 1_564 ?
O1W H1WA 0.9500 . ?
O1W H1WB 0.9500 . ?
O2W H2WA 0.8702 . ?
O2W H2WB 0.8705 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O5 97.86(8) . 1_546 ?
O2 Mn1 O2W 110.37(8) . . ?
O5 Mn1 O2W 150.15(8) 1_546 . ?
O2 Mn1 O1W 106.76(8) . . ?
O5 Mn1 O1W 88.72(8) 1_546 . ?
O2W Mn1 O1W 92.17(8) . . ?
O2 Mn1 O2 74.16(8) . 2_657 ?
O5 Mn1 O2 95.00(8) 1_546 2_657 ?
O2W Mn1 O2 83.92(8) . 2_657 ?
O1W Mn1 O2 176.03(7) . 2_657 ?
O2 Mn1 O6 157.73(8) . 1_546 ?
O5 Mn1 O6 70.69(7) 1_546 1_546 ?
O2W Mn1 O6 79.46(7) . 1_546 ?
O1W Mn1 O6 92.36(8) . 1_546 ?
O2 Mn1 O6 87.57(7) 2_657 1_546 ?
O1 C1 N1 120.9(3) . . ?
O1 C1 C2 123.5(3) . . ?
N1 C1 C2 115.6(2) . . ?
C3 C2 C13 120.2(3) . . ?
C3 C2 C1 119.7(2) . . ?
C13 C2 C1 120.1(2) . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C14 120.8(2) . . ?
C4 C5 C6 120.7(2) . . ?
C14 C5 C6 118.5(2) . . ?
O6 C6 N2 118.7(2) . . ?
O6 C6 C5 122.6(2) . . ?
N2 C6 C5 118.6(2) . . ?
O4 C7 N2 120.4(2) . . ?
O4 C7 C8 124.4(2) . . ?
N2 C7 C8 115.3(2) . . ?
C9 C8 C14 120.4(2) . . ?
C9 C8 C7 119.7(2) . . ?
C14 C8 C7 120.0(2) . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C13 120.3(2) . . ?
C10 C11 C12 120.1(2) . . ?
C13 C11 C12 119.6(2) . . ?
O3 C12 N1 121.6(2) . . ?
O3 C12 C11 121.9(3) . . ?
N1 C12 C11 116.4(2) . . ?
C2 C13 C14 119.6(2) . . ?
C2 C13 C11 121.2(2) . . ?
C14 C13 C11 119.2(3) . . ?
C5 C14 C13 119.3(3) . . ?
C5 C14 C8 121.5(2) . . ?
C13 C14 C8 119.3(2) . . ?
O2 N1 C12 116.5(2) . . ?
O2 N1 C1 117.1(2) . . ?
C12 N1 C1 126.4(2) . . ?
O5 N2 C6 117.7(2) . . ?
O5 N2 C7 116.3(2) . . ?
C6 N2 C7 126.0(2) . . ?
N1 O2 Mn1 127.62(16) . . ?
N1 O2 Mn1 122.82(16) . 2_657 ?
Mn1 O2 Mn1 105.84(8) . 2_657 ?
N2 O5 Mn1 112.68(15) . 1_564 ?
C6 O6 Mn1 110.75(17) . 1_564 ?
Mn1 O1W H1WA 120.0 . . ?
Mn1 O1W H1WB 120.0 . . ?
H1WA O1W H1WB 120.0 . . ?
Mn1 O2W H2WA 109.3 . . ?
Mn1 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 104.6 . . ?

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 C1 C2 C3 -2.0(4) . . . . ?
N1 C1 C2 C3 175.9(2) . . . . ?
O1 C1 C2 C13 -179.6(3) . . . . ?
N1 C1 C2 C13 -1.7(4) . . . . ?
C13 C2 C3 C4 0.3(4) . . . . ?
C1 C2 C3 C4 -177.3(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C14 0.3(4) . . . . ?
C3 C4 C5 C6 178.7(3) . . . . ?
C4 C5 C6 O6 -2.0(4) . . . . ?
C14 C5 C6 O6 176.3(3) . . . . ?
C4 C5 C6 N2 -180.0(2) . . . . ?
C14 C5 C6 N2 -1.6(4) . . . . ?
O4 C7 C8 C9 -5.1(4) . . . . ?
N2 C7 C8 C9 175.8(2) . . . . ?
O4 C7 C8 C14 174.5(3) . . . . ?
N2 C7 C8 C14 -4.6(4) . . . . ?
C14 C8 C9 C10 -0.7(4) . . . . ?
C7 C8 C9 C10 179.0(2) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C10 C11 C13 1.4(4) . . . . ?
C9 C10 C11 C12 179.8(3) . . . . ?
C10 C11 C12 O3 5.1(4) . . . . ?
C13 C11 C12 O3 -176.4(3) . . . . ?
C10 C11 C12 N1 -173.5(2) . . . . ?
C13 C11 C12 N1 5.0(4) . . . . ?
C3 C2 C13 C14 -0.3(4) . . . . ?
C1 C2 C13 C14 177.3(2) . . . . ?
C3 C2 C13 C11 -179.6(2) . . . . ?
C1 C2 C13 C11 -2.0(4) . . . . ?
C10 C11 C13 C2 178.8(2) . . . . ?
C12 C11 C13 C2 0.3(4) . . . . ?
C10 C11 C13 C14 -0.5(4) . . . . ?
C12 C11 C13 C14 -179.0(2) . . . . ?
C4 C5 C14 C13 -0.3(4) . . . . ?
C6 C5 C14 C13 -178.7(2) . . . . ?
C4 C5 C14 C8 -179.8(2) . . . . ?
C6 C5 C14 C8 1.9(4) . . . . ?
C2 C13 C14 C5 0.3(4) . . . . ?
C11 C13 C14 C5 179.6(2) . . . . ?
C2 C13 C14 C8 179.7(2) . . . . ?
C11 C13 C14 C8 -1.0(4) . . . . ?
C9 C8 C14 C5 -179.0(2) . . . . ?
C7 C8 C14 C5 1.3(4) . . . . ?
C9 C8 C14 C13 1.5(4) . . . . ?
C7 C8 C14 C13 -178.1(2) . . . . ?
O3 C12 N1 O2 -5.5(4) . . . . ?
C11 C12 N1 O2 173.1(2) . . . . ?
O3 C12 N1 C1 171.9(3) . . . . ?
C11 C12 N1 C1 -9.5(4) . . . . ?
O1 C1 N1 O2 3.2(4) . . . . ?
C2 C1 N1 O2 -174.7(2) . . . . ?
O1 C1 N1 C12 -174.1(3) . . . . ?
C2 C1 N1 C12 7.9(4) . . . . ?
O6 C6 N2 O5 2.4(4) . . . . ?
C5 C6 N2 O5 -179.6(2) . . . . ?
O6 C6 N2 C7 179.8(2) . . . . ?
C5 C6 N2 C7 -2.1(4) . . . . ?
O4 C7 N2 O5 3.5(4) . . . . ?
C8 C7 N2 O5 -177.4(2) . . . . ?
O4 C7 N2 C6 -174.0(3) . . . . ?
C8 C7 N2 C6 5.2(4) . . . . ?
C12 N1 O2 Mn1 122.5(2) . . . . ?
C1 N1 O2 Mn1 -55.1(3) . . . . ?
C12 N1 O2 Mn1 -82.4(3) . . . 2_657 ?
C1 N1 O2 Mn1 100.0(2) . . . 2_657 ?
C6 N2 O5 Mn1 -25.9(3) . . . 1_564 ?
C7 N2 O5 Mn1 156.42(18) . . . 1_564 ?
N2 C6 O6 Mn1 20.2(3) . . . 1_564 ?
C5 C6 O6 Mn1 -157.7(2) . . . 1_564 ?

_refine_diff_density_max         1.071
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.106



####################################################################### 
# 
# 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_CdCl-ONDI
_database_code_depnum_ccdc_archive 'CCDC 2167222'
loop_
_audit_author_name
_audit_author_address
'Harald Krautscheid'
;Universitaet Leipzig
Germany
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-07-28 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         ?
_chemical_formula_sum            'C14 H4 Cd2 Cl2 N2 O6'
_chemical_formula_weight         591.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   20.7322(13)
_cell_length_b                   3.8637(2)
_cell_length_c                   20.6366(14)
_cell_angle_alpha                90
_cell_angle_beta                 110.650(5)
_cell_angle_gamma                90
_cell_volume                     1546.85(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6762
_cell_measurement_theta_min      4.56
_cell_measurement_theta_max      70.48

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.542
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    25.577
_shelx_estimated_absorpt_T_min   0.080
_shelx_estimated_absorpt_T_max   0.428
_exptl_absorpt_correction_T_max  0.1533
_exptl_absorpt_correction_T_min  0.0326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6996
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.558
_diffrn_reflns_theta_max         67.953
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1411
_reflns_number_gt                1201
_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       'Stoe X-Area'
_computing_cell_refinement       'Stoe X-Area'
_computing_data_reduction        'Stoe X-Area'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.1055P)²+45.6103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1411
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1911
_refine_ls_wR_factor_gt          0.1821
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.30233(4) 0.7808(2) 0.19784(4) 0.0352(4) Uani 1 1 d . . . . .
Cl1 Cl 0.35028(18) 0.2810(8) 0.15027(18) 0.0489(8) Uani 1 1 d . . . . .
C1 C 0.4109(7) 0.693(4) 0.3474(7) 0.058(4) Uani 1 1 d . . . . .
C2 C 0.3463(7) 0.346(5) 0.4113(7) 0.059(4) Uani 1 1 d . . . . .
C3 C 0.4077(6) 0.364(4) 0.4730(6) 0.046(3) Uani 1 1 d . . . . .
C4 C 0.4067(6) 0.237(3) 0.5350(6) 0.033(2) Uani 1 1 d . . . . .
H4 H 0.3646 0.1522 0.5376 0.039 Uiso 1 1 calc R U . . .
C5 C 0.4652(6) 0.231(3) 0.5934(6) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.4625 0.1501 0.6358 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5268(6) 0.339(4) 0.5914(7) 0.047(3) Uani 1 1 d . . . . .
C7 C 0.5297(6) 0.494(3) 0.5292(6) 0.042(3) Uani 1 1 d . . . . .
N1 N 0.3522(6) 0.529(4) 0.3527(6) 0.070(4) Uani 1 1 d . . . . .
O1 O 0.4080(5) 0.802(3) 0.2929(5) 0.058(3) Uani 1 1 d . . . . .
O2 O 0.2933(5) 0.551(5) 0.2952(6) 0.109(6) Uani 1 1 d . . . . .
O3 O 0.2917(5) 0.254(3) 0.4080(5) 0.060(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.265(11) . ?
Cd1 O2 2.289(12) 4 ?
Cd1 O3 2.362(10) 4 ?
Cd1 O1 2.372(10) . ?
Cd1 Cl1 2.524(3) . ?
Cd1 Cl1 2.525(3) 1_565 ?
Cl1 Cd1 2.525(3) 1_545 ?
C1 O1 1.184(17) . ?
C1 N1 1.411(18) . ?
C1 C6 1.458(19) 5_666 ?
C2 O3 1.164(17) . ?
C2 N1 1.443(18) . ?
C2 C3 1.451(18) . ?
C3 C4 1.378(17) . ?
C3 C7 1.424(17) 5_666 ?
C4 C5 1.376(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.356(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.438(18) . ?
C6 C1 1.458(19) 5_666 ?
C7 C7 1.39(2) 5_666 ?
C7 C3 1.424(17) 5_666 ?
N1 O2 1.374(14) . ?
O2 Cd1 2.289(12) 4_545 ?
O3 Cd1 2.362(10) 4_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O2 77.2(3) . 4 ?
O2 Cd1 O3 120.2(4) . 4 ?
O2 Cd1 O3 68.1(4) 4 4 ?
O2 Cd1 O1 67.8(3) . . ?
O2 Cd1 O1 120.0(4) 4 . ?
O3 Cd1 O1 170.8(3) 4 . ?
O2 Cd1 Cl1 102.3(5) . . ?
O2 Cd1 Cl1 147.3(4) 4 . ?
O3 Cd1 Cl1 85.2(3) 4 . ?
O1 Cd1 Cl1 88.4(3) . . ?
O2 Cd1 Cl1 144.3(5) . 1_565 ?
O2 Cd1 Cl1 98.3(5) 4 1_565 ?
O3 Cd1 Cl1 89.1(3) 4 1_565 ?
O1 Cd1 Cl1 85.4(2) . 1_565 ?
Cl1 Cd1 Cl1 99.87(11) . 1_565 ?
Cd1 Cl1 Cd1 99.87(11) . 1_545 ?
O1 C1 N1 118.6(12) . . ?
O1 C1 C6 125.8(12) . 5_666 ?
N1 C1 C6 114.9(12) . 5_666 ?
O3 C2 N1 117.9(13) . . ?
O3 C2 C3 126.9(12) . . ?
N1 C2 C3 113.8(12) . . ?
C4 C3 C7 118.7(11) . 5_666 ?
C4 C3 C2 120.1(11) . . ?
C7 C3 C2 121.2(11) 5_666 . ?
C5 C4 C3 121.4(10) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 121.2(11) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.5(12) . . ?
C5 C6 C1 120.3(12) . 5_666 ?
C7 C6 C1 120.2(11) . 5_666 ?
C7 C7 C3 120.0(14) 5_666 5_666 ?
C7 C7 C6 119.0(14) 5_666 . ?
C3 C7 C6 121.1(11) 5_666 . ?
O2 N1 C1 115.7(11) . . ?
O2 N1 C2 116.2(11) . . ?
C1 N1 C2 128.1(11) . . ?
C1 O1 Cd1 119.8(9) . . ?
N1 O2 Cd1 117.7(8) . . ?
N1 O2 Cd1 116.3(9) . 4_545 ?
Cd1 O2 Cd1 125.4(5) . 4_545 ?
C2 O3 Cd1 120.6(9) . 4_545 ?

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 C2 C3 C4 6(3) . . . . ?
N1 C2 C3 C4 172.2(14) . . . . ?
O3 C2 C3 C7 -175.4(17) . . . 5_666 ?
N1 C2 C3 C7 -9(2) . . . 5_666 ?
C7 C3 C4 C5 -3(2) 5_666 . . . ?
C2 C3 C4 C5 175.9(13) . . . . ?
C3 C4 C5 C6 -2.3(18) . . . . ?
C4 C5 C6 C7 6.3(19) . . . . ?
C4 C5 C6 C1 -175.6(12) . . . 5_666 ?
C5 C6 C7 C7 -5(2) . . . 5_666 ?
C1 C6 C7 C7 176.9(16) 5_666 . . 5_666 ?
C5 C6 C7 C3 174.8(13) . . . 5_666 ?
C1 C6 C7 C3 -3(2) 5_666 . . 5_666 ?
O1 C1 N1 O2 -8(3) . . . . ?
C6 C1 N1 O2 -179.0(16) 5_666 . . . ?
O1 C1 N1 C2 172.8(17) . . . . ?
C6 C1 N1 C2 2(3) 5_666 . . . ?
O3 C2 N1 O2 -6(3) . . . . ?
C3 C2 N1 O2 -173.4(16) . . . . ?
O3 C2 N1 C1 173.4(17) . . . . ?
C3 C2 N1 C1 6(3) . . . . ?
N1 C1 O1 Cd1 5(2) . . . . ?
C6 C1 O1 Cd1 174.4(12) 5_666 . . . ?
C1 N1 O2 Cd1 8(2) . . . . ?
C2 N1 O2 Cd1 -173.1(13) . . . . ?
C1 N1 O2 Cd1 179.2(12) . . . 4_545 ?
C2 N1 O2 Cd1 -2(2) . . . 4_545 ?
N1 C2 O3 Cd1 10(2) . . . 4_545 ?
C3 C2 O3 Cd1 176.1(13) . . . 4_545 ?

_refine_diff_density_max         1.984
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.293



####################################################################### 
# 
# 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-ONDI-2
_database_code_depnum_ccdc_archive 'CCDC 2167221'
loop_
_audit_author_name
_audit_author_address
'Harald Krautscheid'
;Universitaet Leipzig
Germany
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-07-28 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         ?
_chemical_formula_sum            'C28 H16 Mn2 N4 O16'
_chemical_formula_weight         774.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   7.0493(3)
_cell_length_b                   9.1088(4)
_cell_length_c                   11.3580(4)
_cell_angle_alpha                76.213(3)
_cell_angle_beta                 80.550(3)
_cell_angle_gamma                68.314(3)
_cell_volume                     655.82(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    13333
_cell_measurement_theta_max      70.87
_cell_measurement_theta_min      4.02

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_F_000             390
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    8.735
_shelx_estimated_absorpt_T_min   0.475
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_correction_T_max  0.5517
_exptl_absorpt_correction_T_min  0.1973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12606
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.022
_diffrn_reflns_theta_max         70.835
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2474
_reflns_number_gt                2277
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0647P)²+0.1879P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2474
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.24247(5) 0.36342(4) 0.50575(3) 0.02166(14) Uani 1 1 d . . . . .
C1 C 0.0774(3) 0.4119(2) 0.27491(18) 0.0206(4) Uani 1 1 d . . . . .
C2 C 0.0629(3) 0.6901(2) 0.17925(17) 0.0195(4) Uani 1 1 d . . . . .
C3 C 0.0304(3) 0.6620(2) 0.06173(18) 0.0186(4) Uani 1 1 d . . . . .
C4 C 0.0056(3) 0.7834(2) -0.04005(18) 0.0203(4) Uani 1 1 d . . . . .
H4 H 0.0119 0.8840 -0.0349 0.024 Uiso 1 1 calc R U . . .
C5 C -0.0288(3) 0.7595(3) -0.15139(18) 0.0211(4) Uani 1 1 d . . . . .
H5 H -0.0437 0.8431 -0.2213 0.025 Uiso 1 1 calc R U . . .
C6 C -0.0409(3) 0.6140(2) -0.15889(17) 0.0187(4) Uani 1 1 d . . . . .
C7 C -0.0180(3) 0.4880(2) -0.05555(17) 0.0185(4) Uani 1 1 d . . . . .
N1 N 0.0738(3) 0.5624(2) 0.27842(15) 0.0197(4) Uani 1 1 d . . . . .
O1 O 0.0751(2) 0.81513(17) 0.19190(13) 0.0244(3) Uani 1 1 d . . . . .
O2 O 0.0832(2) 0.58938(17) 0.39084(12) 0.0226(3) Uani 1 1 d . . . . .
O3 O 0.1101(2) 0.30478(17) 0.36706(12) 0.0234(3) Uani 1 1 d . . . . .
C8 C 0.4588(3) 0.3399(2) 0.83989(18) 0.0190(4) Uani 1 1 d . . . . .
C9 C 0.3984(3) 0.1570(2) 0.73147(18) 0.0191(4) Uani 1 1 d . . . . .
C10 C 0.4454(3) 0.0273(2) 0.83940(18) 0.0178(4) Uani 1 1 d . . . . .
C11 C 0.4415(3) -0.1227(2) 0.83730(18) 0.0199(4) Uani 1 1 d . . . . .
H11 H 0.4167 -0.1444 0.7646 0.024 Uiso 1 1 calc R U . . .
C12 C 0.4744(3) -0.2430(2) 0.94330(18) 0.0189(4) Uani 1 1 d . . . . .
H12 H 0.4735 -0.3465 0.9415 0.023 Uiso 1 1 calc R U . . .
C13 C 0.5081(3) -0.2122(2) 1.04968(17) 0.0172(4) Uani 1 1 d . . . . .
C14 C 0.5153(3) -0.0605(2) 1.05322(17) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.4021(3) 0.3050(2) 0.74011(15) 0.0192(3) Uani 1 1 d . . . . .
O4 O 0.3483(2) 0.14088(17) 0.63764(12) 0.0224(3) Uani 1 1 d . . . . .
O5 O 0.3494(2) 0.42710(17) 0.64303(12) 0.0228(3) Uani 1 1 d . . . . .
O6 O 0.4732(2) 0.47088(17) 0.83265(13) 0.0238(3) Uani 1 1 d . . . . .
O1W O 0.5393(2) 0.30094(18) 0.40355(13) 0.0269(3) Uani 1 1 d . . . . .
H1WA H 0.5649 0.3887 0.3674 0.040 Uiso 1 1 d R U . . .
H1WB H 0.6356 0.2499 0.4535 0.040 Uiso 1 1 d R U . . .
O2W O 0.8472(3) 0.1278(2) 0.5612(2) 0.0537(5) Uani 1 1 d . . . . .
H2WB H 0.9637 0.1340 0.5254 0.081 Uiso 1 1 d R U . . .
H2WA H 0.8251 0.1747 0.6229 0.081 Uiso 1 1 d 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 O5 2.1154(14) . ?
Mn1 O1W 2.1651(15) . ?
Mn1 O2 2.1663(14) . ?
Mn1 O4 2.1706(14) . ?
Mn1 O3 2.2111(14) . ?
Mn1 O2 2.3370(15) 2_566 ?
C1 O3 1.236(2) . ?
C1 N1 1.372(3) . ?
C1 C6 1.471(3) 2_565 ?
C2 O1 1.217(3) . ?
C2 N1 1.402(3) . ?
C2 C3 1.485(3) . ?
C3 C4 1.379(3) . ?
C3 C7 1.420(3) 2_565 ?
C4 C5 1.406(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.416(3) . ?
C6 C1 1.471(3) 2_565 ?
C7 C7 1.408(4) 2_565 ?
C7 C3 1.420(3) 2_565 ?
N1 O2 1.373(2) . ?
O2 Mn1 2.3370(15) 2_566 ?
C8 O6 1.217(3) . ?
C8 N2 1.400(3) . ?
C8 C13 1.477(3) 2_657 ?
C9 O4 1.232(2) . ?
C9 N2 1.384(3) . ?
C9 C10 1.471(3) . ?
C10 C11 1.383(3) . ?
C10 C14 1.416(3) 2_657 ?
C11 C12 1.407(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(3) . ?
C13 C8 1.477(3) 2_657 ?
C14 C14 1.413(4) 2_657 ?
C14 C10 1.416(3) 2_657 ?
N2 O5 1.355(2) . ?
O1W H1WA 0.8753 . ?
O1W H1WB 0.8754 . ?
O2W H2WB 0.8700 . ?
O2W H2WA 0.8700 . ?

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
O5 Mn1 O1W 93.17(6) . . ?
O5 Mn1 O2 105.43(5) . . ?
O1W Mn1 O2 99.88(6) . . ?
O5 Mn1 O4 75.52(5) . . ?
O1W Mn1 O4 90.22(6) . . ?
O2 Mn1 O4 169.75(6) . . ?
O5 Mn1 O3 176.26(5) . . ?
O1W Mn1 O3 90.46(6) . . ?
O2 Mn1 O3 73.01(5) . . ?
O4 Mn1 O3 105.39(5) . . ?
O5 Mn1 O2 91.65(5) . 2_566 ?
O1W Mn1 O2 174.28(5) . 2_566 ?
O2 Mn1 O2 81.79(6) . 2_566 ?
O4 Mn1 O2 87.99(5) . 2_566 ?
O3 Mn1 O2 84.78(5) . 2_566 ?
O3 C1 N1 119.94(18) . . ?
O3 C1 C6 122.70(19) . 2_565 ?
N1 C1 C6 117.36(17) . 2_565 ?
O1 C2 N1 120.96(17) . . ?
O1 C2 C3 123.69(18) . . ?
N1 C2 C3 115.34(17) . . ?
C4 C3 C7 120.17(18) . 2_565 ?
C4 C3 C2 120.01(18) . . ?
C7 C3 C2 119.78(18) 2_565 . ?
C3 C4 C5 120.63(19) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.87(18) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.69(18) . . ?
C5 C6 C1 120.25(18) . 2_565 ?
C7 C6 C1 119.07(18) . 2_565 ?
C7 C7 C6 119.2(2) 2_565 . ?
C7 C7 C3 119.4(2) 2_565 2_565 ?
C6 C7 C3 121.36(19) . 2_565 ?
C1 N1 O2 116.22(15) . . ?
C1 N1 C2 126.68(16) . . ?
O2 N1 C2 117.10(16) . . ?
N1 O2 Mn1 109.37(11) . . ?
N1 O2 Mn1 107.90(11) . 2_566 ?
Mn1 O2 Mn1 98.20(6) . 2_566 ?
C1 O3 Mn1 112.35(13) . . ?
O6 C8 N2 119.72(17) . . ?
O6 C8 C13 124.23(18) . 2_657 ?
N2 C8 C13 116.03(17) . 2_657 ?
O4 C9 N2 119.70(18) . . ?
O4 C9 C10 122.93(18) . . ?
N2 C9 C10 117.30(17) . . ?
C11 C10 C14 120.65(18) . 2_657 ?
C11 C10 C9 120.17(18) . . ?
C14 C10 C9 119.11(18) 2_657 . ?
C10 C11 C12 119.72(18) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.61(18) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.50(18) . . ?
C12 C13 C8 119.75(18) . 2_657 ?
C14 C13 C8 119.74(17) . 2_657 ?
C13 C14 C14 119.2(2) . 2_657 ?
C13 C14 C10 121.50(18) . 2_657 ?
C14 C14 C10 119.3(2) 2_657 2_657 ?
O5 N2 C9 117.55(15) . . ?
O5 N2 C8 116.59(16) . . ?
C9 N2 C8 125.85(16) . . ?
C9 O4 Mn1 114.12(13) . . ?
N2 O5 Mn1 112.47(11) . . ?
Mn1 O1W H1WA 109.7 . . ?
Mn1 O1W H1WB 109.8 . . ?
H1WA O1W H1WB 104.2 . . ?
H2WB O2W H2WA 104.5 . . ?

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 C2 C3 C4 -2.1(3) . . . . ?
N1 C2 C3 C4 176.26(17) . . . . ?
O1 C2 C3 C7 -179.96(18) . . . 2_565 ?
N1 C2 C3 C7 -1.6(3) . . . 2_565 ?
C7 C3 C4 C5 -1.1(3) 2_565 . . . ?
C2 C3 C4 C5 -178.89(18) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C4 C5 C6 C1 179.85(18) . . . 2_565 ?
C5 C6 C7 C7 -0.2(3) . . . 2_565 ?
C1 C6 C7 C7 179.7(2) 2_565 . . 2_565 ?
C5 C6 C7 C3 179.89(18) . . . 2_565 ?
C1 C6 C7 C3 -0.3(3) 2_565 . . 2_565 ?
O3 C1 N1 O2 -7.6(3) . . . . ?
C6 C1 N1 O2 172.32(16) 2_565 . . . ?
O3 C1 N1 C2 171.96(18) . . . . ?
C6 C1 N1 C2 -8.1(3) 2_565 . . . ?
O1 C2 N1 C1 -174.82(18) . . . . ?
C3 C2 N1 C1 6.8(3) . . . . ?
O1 C2 N1 O2 4.7(3) . . . . ?
C3 C2 N1 O2 -173.68(15) . . . . ?
C1 N1 O2 Mn1 27.21(19) . . . . ?
C2 N1 O2 Mn1 -152.40(13) . . . . ?
C1 N1 O2 Mn1 -78.61(16) . . . 2_566 ?
C2 N1 O2 Mn1 101.78(15) . . . 2_566 ?
N1 C1 O3 Mn1 -16.2(2) . . . . ?
C6 C1 O3 Mn1 163.84(15) 2_565 . . . ?
O4 C9 C10 C11 2.3(3) . . . . ?
N2 C9 C10 C11 179.10(18) . . . . ?
O4 C9 C10 C14 -174.71(18) . . . 2_657 ?
N2 C9 C10 C14 2.1(3) . . . 2_657 ?
C14 C10 C11 C12 0.8(3) 2_657 . . . ?
C9 C10 C11 C12 -176.16(17) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C11 C12 C13 C14 -1.6(3) . . . . ?
C11 C12 C13 C8 179.65(17) . . . 2_657 ?
C12 C13 C14 C14 0.8(3) . . . 2_657 ?
C8 C13 C14 C14 179.6(2) 2_657 . . 2_657 ?
C12 C13 C14 C10 -178.42(18) . . . 2_657 ?
C8 C13 C14 C10 0.3(3) 2_657 . . 2_657 ?
O4 C9 N2 O5 0.0(3) . . . . ?
C10 C9 N2 O5 -176.88(16) . . . . ?
O4 C9 N2 C8 -178.91(18) . . . . ?
C10 C9 N2 C8 4.2(3) . . . . ?
O6 C8 N2 O5 -5.4(3) . . . . ?
C13 C8 N2 O5 172.93(16) 2_657 . . . ?
O6 C8 N2 C9 173.57(18) . . . . ?
C13 C8 N2 C9 -8.1(3) 2_657 . . . ?
N2 C9 O4 Mn1 -6.0(2) . . . . ?
C10 C9 O4 Mn1 170.75(14) . . . . ?
C9 N2 O5 Mn1 6.0(2) . . . . ?
C8 N2 O5 Mn1 -174.94(13) . . . . ?

_refine_diff_density_max         0.483
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.071



