# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1_2MeCN
_database_code_depnum_ccdc_archive 'CCDC 1987614'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

_audit_creation_date             2020-01-20T20:32:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H24 Cd Mn2 N4 O10, 2(C2 H3 N)'
_chemical_formula_sum            'C46 H30 Cd Mn2 N6 O10'
_chemical_formula_weight         1049.04

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6483(5)
_cell_length_b                   12.8326(5)
_cell_length_c                   15.9004(6)
_cell_angle_alpha                85.5740(10)
_cell_angle_beta                 68.7190(10)
_cell_angle_gamma                75.6280(10)
_cell_volume                     2145.16(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      30.05

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             1052
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71078   11.651   12.842   15.909   85.569   68.740   75.658
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.3776
_exptl_absorpt_correction_T_max  0.4932
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.895

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_number            35397
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.124
_diffrn_reflns_theta_max         30.062
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             12561
_reflns_number_gt                10627
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12561
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.111

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.66266(2) 0.25819(2) 0.62720(2) 0.00933(5) Uani 1 1 d . . . . .
Mn1 Mn 0.78065(4) -0.01033(3) 0.30656(3) 0.01256(8) Uani 1 1 d . . . . .
Mn2 Mn 0.26925(4) 0.29917(3) 0.95411(3) 0.01571(9) Uani 1 1 d . . . . .
O1 O 0.68110(17) 0.09533(14) 0.55329(12) 0.0155(4) Uani 1 1 d . . . . .
O2 O 0.63702(18) 0.24071(14) 0.47487(13) 0.0177(4) Uani 1 1 d . . . . .
O3 O 0.8789(2) 0.0138(2) 0.10944(14) 0.0335(5) Uani 1 1 d . . . . .
O4 O 0.9460(2) -0.22719(16) 0.29665(14) 0.0265(5) Uani 1 1 d . . . . .
O5 O 0.96099(19) 0.09471(17) 0.33652(14) 0.0248(4) Uani 1 1 d . . . . .
O6 O 0.45581(17) 0.27979(16) 0.69710(13) 0.0185(4) Uani 1 1 d . . . . .
O7 O 0.41083(19) 0.45287(16) 0.73927(13) 0.0227(4) Uani 1 1 d . . . . .
O8 O 0.1533(2) 0.30962(18) 1.15262(14) 0.0265(5) Uani 1 1 d . . . . .
O9 O 0.4623(2) 0.4099(2) 0.95388(16) 0.0411(6) Uani 1 1 d . . . . .
O10 O 0.4472(3) 0.0878(2) 0.9432(2) 0.0631(9) Uani 1 1 d . . . . .
N1 N 0.6998(2) 0.42259(17) 0.55162(14) 0.0122(4) Uani 1 1 d . . . . .
N2 N 0.88064(19) 0.23615(16) 0.54349(14) 0.0117(4) Uani 1 1 d . . . . .
N3 N 0.7049(2) 0.12052(17) 0.73378(14) 0.0134(4) Uani 1 1 d . . . . .
N4 N 0.7031(2) 0.33146(17) 0.74934(14) 0.0146(4) Uani 1 1 d . . . . .
C1 C 0.6535(2) 0.1419(2) 0.48764(17) 0.0124(5) Uani 1 1 d . . . . .
C2 C 0.6356(2) 0.0735(2) 0.42333(17) 0.0139(5) Uani 1 1 d . . . . .
C3 C 0.6061(2) 0.1118(2) 0.34514(18) 0.0192(5) Uani 1 1 d . . . . .
H3A H 0.594386 0.187666 0.32371 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5908(3) 0.0223(3) 0.3056(2) 0.0244(6) Uani 1 1 d . . . . .
H4A H 0.567641 0.024694 0.250665 0.029 Uiso 1 1 calc R U . . .
C5 C 0.6103(3) -0.0696(2) 0.3582(2) 0.0224(6) Uani 1 1 d . . . . .
H5A H 0.603046 -0.142971 0.347327 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6398(2) -0.0383(2) 0.43100(18) 0.0164(5) Uani 1 1 d . . . . .
H6A H 0.655504 -0.085777 0.480533 0.02 Uiso 1 1 calc R U . . .
C7 C 0.8420(3) 0.0055(2) 0.18627(19) 0.0196(5) Uani 1 1 d . . . . .
C8 C 0.8832(3) -0.1417(2) 0.29955(18) 0.0175(5) Uani 1 1 d . . . . .
C9 C 0.8920(3) 0.0532(2) 0.32331(17) 0.0171(5) Uani 1 1 d . . . . .
C10 C 0.3887(2) 0.3621(2) 0.74671(17) 0.0151(5) Uani 1 1 d . . . . .
C11 C 0.2717(2) 0.3441(2) 0.82130(17) 0.0163(5) Uani 1 1 d . . . . .
C12 C 0.1796(3) 0.4231(2) 0.88508(19) 0.0214(6) Uani 1 1 d . . . . .
H12A H 0.17799 0.501369 0.885513 0.026 Uiso 1 1 calc R U . . .
C13 C 0.0873(3) 0.3714(2) 0.94544(19) 0.0220(6) Uani 1 1 d . . . . .
H13A H 0.01012 0.407208 0.996406 0.026 Uiso 1 1 calc R U . . .
C14 C 0.1223(3) 0.2606(3) 0.92089(19) 0.0228(6) Uani 1 1 d . . . . .
H14A H 0.073898 0.205068 0.950195 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2351(3) 0.2454(2) 0.84335(19) 0.0212(6) Uani 1 1 d . . . . .
H15A H 0.281047 0.175941 0.809377 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2002(3) 0.3036(2) 1.07493(19) 0.0187(5) Uani 1 1 d . . . . .
C17 C 0.3859(3) 0.3673(3) 0.9541(2) 0.0273(7) Uani 1 1 d . . . . .
C18 C 0.3783(3) 0.1706(3) 0.9492(2) 0.0353(8) Uani 1 1 d . . . . .
C19 C 0.6110(3) 0.5112(2) 0.55185(18) 0.0161(5) Uani 1 1 d . . . . .
H19A H 0.525967 0.514055 0.590426 0.019 Uiso 1 1 calc R U . . .
C20 C 0.6369(3) 0.6004(2) 0.49786(19) 0.0201(6) Uani 1 1 d . . . . .
H20A H 0.57079 0.661678 0.499128 0.024 Uiso 1 1 calc R U . . .
C21 C 0.7600(3) 0.5970(2) 0.4432(2) 0.0209(6) Uani 1 1 d . . . . .
H21A H 0.780228 0.656583 0.40637 0.025 Uiso 1 1 calc R U . . .
C22 C 0.8556(2) 0.5056(2) 0.44204(18) 0.0143(5) Uani 1 1 d . . . . .
C23 C 0.9870(3) 0.4966(2) 0.38593(19) 0.0190(5) Uani 1 1 d . . . . .
H23A H 1.010771 0.555666 0.349872 0.023 Uiso 1 1 calc R U . . .
C24 C 1.0770(2) 0.4057(2) 0.38369(18) 0.0183(5) Uani 1 1 d . . . . .
H24A H 1.162775 0.40207 0.346575 0.022 Uiso 1 1 calc R U . . .
C25 C 1.0438(2) 0.3147(2) 0.43698(17) 0.0137(5) Uani 1 1 d . . . . .
C26 C 1.1339(2) 0.2172(2) 0.43407(18) 0.0162(5) Uani 1 1 d . . . . .
H26A H 1.220492 0.210541 0.397331 0.019 Uiso 1 1 calc R U . . .
C27 C 1.0955(2) 0.1320(2) 0.48488(17) 0.0152(5) Uani 1 1 d . . . . .
H27A H 1.154584 0.065496 0.483427 0.018 Uiso 1 1 calc R U . . .
C28 C 0.9681(2) 0.1455(2) 0.53839(17) 0.0139(5) Uani 1 1 d . . . . .
H28A H 0.942163 0.086393 0.573364 0.017 Uiso 1 1 calc R U . . .
C29 C 0.9172(2) 0.32041(19) 0.49314(16) 0.0109(4) Uani 1 1 d . . . . .
C30 C 0.8211(2) 0.4187(2) 0.49641(16) 0.0121(5) Uani 1 1 d . . . . .
C31 C 0.7011(3) 0.0188(2) 0.72915(18) 0.0169(5) Uani 1 1 d . . . . .
H31A H 0.673055 -0.000803 0.684808 0.02 Uiso 1 1 calc R U . . .
C32 C 0.7362(3) -0.0614(2) 0.78619(19) 0.0215(6) Uani 1 1 d . . . . .
H32A H 0.7312 -0.133203 0.780901 0.026 Uiso 1 1 calc R U . . .
C33 C 0.7779(3) -0.0340(2) 0.84965(19) 0.0224(6) Uani 1 1 d . . . . .
H33A H 0.804473 -0.087363 0.887954 0.027 Uiso 1 1 calc R U . . .
C34 C 0.7812(3) 0.0729(2) 0.85787(18) 0.0179(5) Uani 1 1 d . . . . .
C35 C 0.8213(3) 0.1074(3) 0.92473(19) 0.0241(6) Uani 1 1 d . . . . .
H35A H 0.847803 0.056183 0.964419 0.029 Uiso 1 1 calc R U . . .
C36 C 0.8216(3) 0.2113(3) 0.93168(19) 0.0226(6) Uani 1 1 d . . . . .
H36A H 0.848146 0.232205 0.976364 0.027 Uiso 1 1 calc R U . . .
C37 C 0.7825(2) 0.2910(2) 0.87283(17) 0.0175(5) Uani 1 1 d . . . . .
C38 C 0.7809(3) 0.3997(2) 0.87824(19) 0.0219(6) Uani 1 1 d . . . . .
H38A H 0.807431 0.423593 0.921718 0.026 Uiso 1 1 calc R U . . .
C39 C 0.7409(3) 0.4713(2) 0.8205(2) 0.0225(6) Uani 1 1 d . . . . .
H39A H 0.740011 0.545213 0.823086 0.027 Uiso 1 1 calc R U . . .
C40 C 0.7013(3) 0.4342(2) 0.75777(18) 0.0189(5) Uani 1 1 d . . . . .
H40A H 0.671618 0.484991 0.719121 0.023 Uiso 1 1 calc R U . . .
C41 C 0.7428(2) 0.2601(2) 0.80641(17) 0.0140(5) Uani 1 1 d . . . . .
C42 C 0.7429(2) 0.1484(2) 0.79807(17) 0.0143(5) Uani 1 1 d . . . . .
N5 N -0.1139(3) 0.2693(2) 1.12735(19) 0.0346(7) Uani 1 1 d . . . . .
N6 N 0.6025(3) 0.7349(2) 0.7511(2) 0.0360(7) Uani 1 1 d . . . . .
C101 C -0.1417(3) 0.3006(2) 1.1989(2) 0.0235(6) Uani 1 1 d . . . . .
C102 C -0.1772(3) 0.3437(2) 1.2890(2) 0.0269(6) Uani 1 1 d . . . . .
H10A H -0.225061 0.298354 1.333457 0.04 Uiso 1 1 calc R U . . .
H10B H -0.229837 0.417093 1.293592 0.04 Uiso 1 1 calc R U . . .
H10C H -0.100508 0.344654 1.300837 0.04 Uiso 1 1 calc R U . . .
C103 C 0.5236(3) 0.6996(3) 0.8003(2) 0.0278(7) Uani 1 1 d . . . . .
C104 C 0.4239(3) 0.6508(3) 0.8610(2) 0.0363(8) Uani 1 1 d . . . . .
H10D H 0.343305 0.705153 0.880574 0.055 Uiso 1 1 calc R U . . .
H10E H 0.445476 0.622646 0.913801 0.055 Uiso 1 1 calc R U . . .
H10F H 0.41584 0.591929 0.8294 0.055 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O6 2.2113(18) . ?
Cd1 N2 2.355(2) . ?
Cd1 N1 2.401(2) . ?
Cd1 O1 2.4016(18) . ?
Cd1 N3 2.439(2) . ?
Cd1 N4 2.459(2) . ?
Cd1 O2 2.5784(19) . ?
Mn1 C8 1.792(3) . ?
Mn1 C9 1.797(3) . ?
Mn1 C7 1.797(3) . ?
Mn1 C6 2.136(3) . ?
Mn1 C2 2.142(2) . ?
Mn1 C3 2.151(3) . ?
Mn1 C4 2.152(3) . ?
Mn1 C5 2.158(3) . ?
Mn2 C17 1.789(3) . ?
Mn2 C16 1.793(3) . ?
Mn2 C18 1.802(3) . ?
Mn2 C12 2.136(3) . ?
Mn2 C15 2.137(3) . ?
Mn2 C11 2.137(3) . ?
Mn2 C14 2.138(3) . ?
Mn2 C13 2.141(3) . ?
O1 C1 1.266(3) . ?
O2 C1 1.246(3) . ?
O3 C7 1.145(3) . ?
O4 C8 1.152(3) . ?
O5 C9 1.151(3) . ?
O6 C10 1.273(3) . ?
O7 C10 1.242(3) . ?
O8 C16 1.155(3) . ?
O9 C17 1.153(4) . ?
O10 C18 1.149(4) . ?
N1 C19 1.333(3) . ?
N1 C30 1.357(3) . ?
N2 C28 1.328(3) . ?
N2 C29 1.356(3) . ?
N3 C31 1.326(3) . ?
N3 C42 1.353(3) . ?
N4 C40 1.330(3) . ?
N4 C41 1.357(3) . ?
C1 C2 1.498(3) . ?
C2 C6 1.421(4) . ?
C2 C3 1.427(4) . ?
C3 C4 1.429(4) . ?
C3 H3A 1 . ?
C4 C5 1.412(4) . ?
C4 H4A 1 . ?
C5 C6 1.430(4) . ?
C5 H5A 1 . ?
C6 H6A 1 . ?
C10 C11 1.503(4) . ?
C11 C15 1.414(4) . ?
C11 C12 1.428(4) . ?
C12 C13 1.423(4) . ?
C12 H12A 1 . ?
C13 C14 1.423(4) . ?
C13 H13A 1 . ?
C14 C15 1.421(4) . ?
C14 H14A 1 . ?
C15 H15A 1 . ?
C19 C20 1.404(4) . ?
C19 H19A 0.95 . ?
C20 C21 1.372(4) . ?
C20 H20A 0.95 . ?
C21 C22 1.399(4) . ?
C21 H21A 0.95 . ?
C22 C30 1.405(3) . ?
C22 C23 1.445(4) . ?
C23 C24 1.353(4) . ?
C23 H23A 0.95 . ?
C24 C25 1.438(4) . ?
C24 H24A 0.95 . ?
C25 C29 1.406(3) . ?
C25 C26 1.411(4) . ?
C26 C27 1.376(4) . ?
C26 H26A 0.95 . ?
C27 C28 1.391(4) . ?
C27 H27A 0.95 . ?
C28 H28A 0.95 . ?
C29 C30 1.453(3) . ?
C31 C32 1.402(4) . ?
C31 H31A 0.95 . ?
C32 C33 1.368(4) . ?
C32 H32A 0.95 . ?
C33 C34 1.400(4) . ?
C33 H33A 0.95 . ?
C34 C42 1.412(4) . ?
C34 C35 1.442(4) . ?
C35 C36 1.347(4) . ?
C35 H35A 0.95 . ?
C36 C37 1.435(4) . ?
C36 H36A 0.95 . ?
C37 C38 1.399(4) . ?
C37 C41 1.413(4) . ?
C38 C39 1.368(4) . ?
C38 H38A 0.95 . ?
C39 C40 1.396(4) . ?
C39 H39A 0.95 . ?
C40 H40A 0.95 . ?
C41 C42 1.450(4) . ?
N5 C101 1.139(4) . ?
N6 C103 1.136(4) . ?
C101 C102 1.452(4) . ?
C102 H10A 0.98 . ?
C102 H10B 0.98 . ?
C102 H10C 0.98 . ?
C103 C104 1.458(5) . ?
C104 H10D 0.98 . ?
C104 H10E 0.98 . ?
C104 H10F 0.98 . ?

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
O6 Cd1 N2 176.15(7) . . ?
O6 Cd1 N1 108.04(7) . . ?
N2 Cd1 N1 70.44(7) . . ?
O6 Cd1 O1 92.46(7) . . ?
N2 Cd1 O1 85.72(7) . . ?
N1 Cd1 O1 124.80(7) . . ?
O6 Cd1 N3 91.07(7) . . ?
N2 Cd1 N3 91.85(7) . . ?
N1 Cd1 N3 148.47(7) . . ?
O1 Cd1 N3 77.52(7) . . ?
O6 Cd1 N4 96.68(7) . . ?
N2 Cd1 N4 86.75(7) . . ?
N1 Cd1 N4 84.85(7) . . ?
O1 Cd1 N4 144.20(7) . . ?
N3 Cd1 N4 67.80(7) . . ?
O6 Cd1 O2 89.94(7) . . ?
N2 Cd1 O2 86.26(7) . . ?
N1 Cd1 O2 75.94(6) . . ?
O1 Cd1 O2 52.80(6) . . ?
N3 Cd1 O2 130.31(6) . . ?
N4 Cd1 O2 160.78(7) . . ?
C8 Mn1 C9 92.40(12) . . ?
C8 Mn1 C7 92.24(12) . . ?
C9 Mn1 C7 92.73(12) . . ?
C8 Mn1 C6 94.87(11) . . ?
C9 Mn1 C6 112.23(11) . . ?
C7 Mn1 C6 153.66(12) . . ?
C8 Mn1 C2 128.50(11) . . ?
C9 Mn1 C2 89.48(11) . . ?
C7 Mn1 C2 139.09(11) . . ?
C6 Mn1 C2 38.80(10) . . ?
C8 Mn1 C3 157.72(12) . . ?
C9 Mn1 C3 104.07(11) . . ?
C7 Mn1 C3 101.69(12) . . ?
C6 Mn1 C3 65.20(11) . . ?
C2 Mn1 C3 38.84(10) . . ?
C8 Mn1 C4 125.03(12) . . ?
C9 Mn1 C4 142.27(12) . . ?
C7 Mn1 C4 90.52(12) . . ?
C6 Mn1 C4 64.74(11) . . ?
C2 Mn1 C4 64.70(10) . . ?
C3 Mn1 C4 38.79(11) . . ?
C8 Mn1 C5 93.54(12) . . ?
C9 Mn1 C5 150.95(11) . . ?
C7 Mn1 C5 115.39(12) . . ?
C6 Mn1 C5 38.91(10) . . ?
C2 Mn1 C5 64.83(10) . . ?
C3 Mn1 C5 64.84(11) . . ?
C4 Mn1 C5 38.24(12) . . ?
C17 Mn2 C16 92.16(13) . . ?
C17 Mn2 C18 90.69(17) . . ?
C16 Mn2 C18 94.53(14) . . ?
C17 Mn2 C12 95.03(14) . . ?
C16 Mn2 C12 116.14(12) . . ?
C18 Mn2 C12 148.47(14) . . ?
C17 Mn2 C15 129.85(12) . . ?
C16 Mn2 C15 137.94(12) . . ?
C18 Mn2 C15 87.86(15) . . ?
C12 Mn2 C15 64.85(12) . . ?
C17 Mn2 C11 96.63(12) . . ?
C16 Mn2 C11 154.19(12) . . ?
C18 Mn2 C11 109.53(13) . . ?
C12 Mn2 C11 39.02(10) . . ?
C15 Mn2 C11 38.63(11) . . ?
C17 Mn2 C14 159.97(14) . . ?
C16 Mn2 C14 100.64(12) . . ?
C18 Mn2 C14 103.46(15) . . ?
C12 Mn2 C14 65.54(12) . . ?
C15 Mn2 C14 38.82(10) . . ?
C11 Mn2 C14 65.48(11) . . ?
C17 Mn2 C13 126.79(14) . . ?
C16 Mn2 C13 90.36(12) . . ?
C18 Mn2 C13 142.02(15) . . ?
C12 Mn2 C13 38.84(11) . . ?
C15 Mn2 C13 64.47(11) . . ?
C11 Mn2 C13 65.01(10) . . ?
C14 Mn2 C13 38.83(12) . . ?
C1 O1 Cd1 95.24(15) . . ?
C1 O2 Cd1 87.53(15) . . ?
C10 O6 Cd1 121.46(16) . . ?
C19 N1 C30 118.3(2) . . ?
C19 N1 Cd1 125.83(17) . . ?
C30 N1 Cd1 115.49(16) . . ?
C28 N2 C29 118.2(2) . . ?
C28 N2 Cd1 124.54(17) . . ?
C29 N2 Cd1 117.09(16) . . ?
C31 N3 C42 118.0(2) . . ?
C31 N3 Cd1 124.22(17) . . ?
C42 N3 Cd1 117.64(16) . . ?
C40 N4 C41 117.8(2) . . ?
C40 N4 Cd1 124.56(18) . . ?
C41 N4 Cd1 117.26(16) . . ?
O2 C1 O1 124.2(2) . . ?
O2 C1 C2 118.4(2) . . ?
O1 C1 C2 117.3(2) . . ?
C6 C2 C3 108.4(2) . . ?
C6 C2 C1 126.5(2) . . ?
C3 C2 C1 125.1(2) . . ?
C6 C2 Mn1 70.38(14) . . ?
C3 C2 Mn1 70.91(15) . . ?
C1 C2 Mn1 126.39(17) . . ?
C2 C3 C4 107.1(3) . . ?
C2 C3 Mn1 70.25(15) . . ?
C4 C3 Mn1 70.65(16) . . ?
C2 C3 H3A 126.4 . . ?
C4 C3 H3A 126.4 . . ?
Mn1 C3 H3A 126.4 . . ?
C5 C4 C3 108.8(2) . . ?
C5 C4 Mn1 71.13(16) . . ?
C3 C4 Mn1 70.56(15) . . ?
C5 C4 H4A 125.6 . . ?
C3 C4 H4A 125.6 . . ?
Mn1 C4 H4A 125.6 . . ?
C4 C5 C6 107.8(2) . . ?
C4 C5 Mn1 70.64(16) . . ?
C6 C5 Mn1 69.71(14) . . ?
C4 C5 H5A 126.1 . . ?
C6 C5 H5A 126.1 . . ?
Mn1 C5 H5A 126.1 . . ?
C2 C6 C5 107.9(2) . . ?
C2 C6 Mn1 70.82(14) . . ?
C5 C6 Mn1 71.38(15) . . ?
C2 C6 H6A 126 . . ?
C5 C6 H6A 126 . . ?
Mn1 C6 H6A 126 . . ?
O3 C7 Mn1 178.0(3) . . ?
O4 C8 Mn1 178.0(3) . . ?
O5 C9 Mn1 178.0(2) . . ?
O7 C10 O6 126.8(2) . . ?
O7 C10 C11 118.5(2) . . ?
O6 C10 C11 114.7(2) . . ?
C15 C11 C12 107.5(2) . . ?
C15 C11 C10 126.5(2) . . ?
C12 C11 C10 126.0(2) . . ?
C15 C11 Mn2 70.67(16) . . ?
C12 C11 Mn2 70.45(15) . . ?
C10 C11 Mn2 122.48(18) . . ?
C13 C12 C11 107.6(3) . . ?
C13 C12 Mn2 70.76(16) . . ?
C11 C12 Mn2 70.52(15) . . ?
C13 C12 H12A 126.2 . . ?
C11 C12 H12A 126.2 . . ?
Mn2 C12 H12A 126.2 . . ?
C12 C13 C14 108.8(2) . . ?
C12 C13 Mn2 70.39(16) . . ?
C14 C13 Mn2 70.46(16) . . ?
C12 C13 H13A 125.6 . . ?
C14 C13 H13A 125.6 . . ?
Mn2 C13 H13A 125.6 . . ?
C15 C14 C13 106.8(3) . . ?
C15 C14 Mn2 70.55(16) . . ?
C13 C14 Mn2 70.71(16) . . ?
C15 C14 H14A 126.6 . . ?
C13 C14 H14A 126.6 . . ?
Mn2 C14 H14A 126.6 . . ?
C11 C15 C14 109.3(3) . . ?
C11 C15 Mn2 70.70(15) . . ?
C14 C15 Mn2 70.62(16) . . ?
C11 C15 H15A 125.3 . . ?
C14 C15 H15A 125.3 . . ?
Mn2 C15 H15A 125.3 . . ?
O8 C16 Mn2 177.8(3) . . ?
O9 C17 Mn2 179.1(3) . . ?
O10 C18 Mn2 177.4(4) . . ?
N1 C19 C20 123.2(2) . . ?
N1 C19 H19A 118.4 . . ?
C20 C19 H19A 118.4 . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 H20A 120.8 . . ?
C19 C20 H20A 120.8 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C30 118.2(2) . . ?
C21 C22 C23 122.6(2) . . ?
C30 C22 C23 119.2(2) . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C29 C25 C26 117.9(2) . . ?
C29 C25 C24 119.9(2) . . ?
C26 C25 C24 122.3(2) . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C26 C27 C28 118.4(2) . . ?
C26 C27 H27A 120.8 . . ?
C28 C27 H27A 120.8 . . ?
N2 C28 C27 123.9(2) . . ?
N2 C28 H28A 118.1 . . ?
C27 C28 H28A 118.1 . . ?
N2 C29 C25 122.1(2) . . ?
N2 C29 C30 118.4(2) . . ?
C25 C29 C30 119.4(2) . . ?
N1 C30 C22 122.1(2) . . ?
N1 C30 C29 118.3(2) . . ?
C22 C30 C29 119.5(2) . . ?
N3 C31 C32 123.5(3) . . ?
N3 C31 H31A 118.3 . . ?
C32 C31 H31A 118.3 . . ?
C33 C32 C31 118.6(3) . . ?
C33 C32 H32A 120.7 . . ?
C31 C32 H32A 120.7 . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C33 C34 C42 117.7(2) . . ?
C33 C34 C35 122.4(2) . . ?
C42 C34 C35 119.9(3) . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
C35 C36 C37 121.2(3) . . ?
C35 C36 H36A 119.4 . . ?
C37 C36 H36A 119.4 . . ?
C38 C37 C41 117.6(3) . . ?
C38 C37 C36 122.9(3) . . ?
C41 C37 C36 119.5(3) . . ?
C39 C38 C37 119.6(3) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C38 C39 C40 119.1(3) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
N4 C40 C39 123.3(3) . . ?
N4 C40 H40A 118.3 . . ?
C39 C40 H40A 118.3 . . ?
N4 C41 C37 122.5(2) . . ?
N4 C41 C42 117.8(2) . . ?
C37 C41 C42 119.7(2) . . ?
N3 C42 C34 122.5(2) . . ?
N3 C42 C41 118.7(2) . . ?
C34 C42 C41 118.8(2) . . ?
N5 C101 C102 178.3(3) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N6 C103 C104 177.8(4) . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?

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
_geom_hbond_publ_flag
C19 H19A O7 0.95 2.44 3.218(3) 139.1 . yes
C20 H20A O2 0.95 2.33 3.229(3) 156.9 2_666 yes
C27 H27A O1 0.95 2.38 3.318(3) 168 2_756 yes
C31 H31A O1 0.95 2.33 2.962(3) 123.6 . yes
C32 H32A N6 0.95 2.69 3.529(4) 147.5 1_545 yes
C39 H39A O8 0.95 2.6 3.449(3) 148.6 2_667 yes

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1987616'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

_audit_creation_date             2020-01-26T14:28:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H24 Cd Mn2 N4 O10'
_chemical_formula_sum            'C42 H24 Cd Mn2 N4 O10'
_chemical_formula_weight         966.93

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.196(3)
_cell_length_b                   12.133(3)
_cell_length_c                   16.012(4)
_cell_angle_alpha                70.630(8)
_cell_angle_beta                 74.044(8)
_cell_angle_gamma                75.725(7)
_cell_volume                     1943.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8025
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.43

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             964
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71102   11.198   12.145   16.046   70.391   73.964   75.621
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.5059
_exptl_absorpt_correction_T_max  0.7452
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.907

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_unetI/netI     0.126
_diffrn_reflns_number            30882
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.114
_diffrn_reflns_theta_max         25.633
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.951
_reflns_Friedel_coverage         0
_reflns_number_total             6988
_reflns_number_gt                4199
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6988
_refine_ls_number_parameters     532
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.2172
_refine_ls_R_factor_gt           0.1433
_refine_ls_wR_factor_ref         0.3114
_refine_ls_wR_factor_gt          0.2777
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_restrained_S_all      1.268
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.506
_refine_diff_density_min         -1.618
_refine_diff_density_rms         0.201

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.16897(11) 0.24660(11) 0.11726(10) 0.0376(4) Uani 1 1 d . . . . .
Mn1 Mn 0.2421(2) 0.1209(2) -0.2154(2) 0.0404(7) Uani 1 1 d . . . . .
Mn2 Mn -0.2263(3) 0.4006(3) 0.3859(2) 0.0478(8) Uani 1 1 d . . . . .
O1 O 0.1618(10) 0.0956(11) 0.0444(8) 0.041(3) Uani 1 1 d . U . . .
O2 O 0.1122(11) 0.2847(11) -0.0278(9) 0.047(3) Uani 1 1 d . U . . .
O3 O 0.4272(11) 0.1960(12) -0.1545(9) 0.052(3) Uani 1 1 d . U . . .
O4 O 0.3428(13) 0.2625(13) -0.3997(10) 0.059(4) Uani 1 1 d . U . . .
O5 O 0.4142(12) -0.0947(12) -0.2505(10) 0.056(4) Uani 1 1 d . U . . .
O6 O -0.0094(10) 0.3852(10) 0.1555(8) 0.038(3) Uani 1 1 d . U . . .
O7 O -0.0460(11) 0.1991(11) 0.2258(9) 0.046(3) Uani 1 1 d . U . . .
O8 O -0.3550(14) 0.4538(14) 0.5591(11) 0.069(4) Uani 1 1 d . U . . .
O9 O -0.0480(15) 0.1947(15) 0.4680(11) 0.076(5) Uani 1 1 d . U . . .
O10 O -0.0571(13) 0.5650(13) 0.3615(10) 0.062(4) Uani 1 1 d . U . . .
N1 N 0.2357(11) 0.4387(11) 0.0272(9) 0.029(3) Uani 1 1 d . U . . .
N2 N 0.3952(12) 0.2251(12) 0.0461(9) 0.031(3) Uani 1 1 d . U . . .
N3 N 0.2347(13) 0.0556(13) 0.2311(10) 0.040(3) Uani 1 1 d . U . . .
N4 N 0.2080(12) 0.2771(12) 0.2515(9) 0.034(3) Uani 1 1 d . U . . .
C1 C 0.1283(14) 0.1763(16) -0.0220(13) 0.036(4) Uani 1 1 d . U . . .
C2 C 0.1039(15) 0.1441(15) -0.0959(12) 0.034(4) Uani 1 1 d . U . . .
C3 C 0.0641(15) 0.2261(15) -0.1746(12) 0.035(4) Uani 1 1 d . U . . .
H3A H 0.046374 0.314428 -0.188067 0.042 Uiso 1 1 calc R U . . .
C4 C 0.0500(17) 0.1589(18) -0.2307(14) 0.047(5) Uani 1 1 d . U . . .
H4A H 0.020459 0.192559 -0.289042 0.057 Uiso 1 1 calc R U . . .
C5 C 0.0781(17) 0.0382(18) -0.1851(14) 0.049(5) Uani 1 1 d . U . . .
H5A H 0.07394 -0.029558 -0.205906 0.059 Uiso 1 1 calc R U . . .
C6 C 0.1108(17) 0.0290(16) -0.1015(13) 0.045(5) Uani 1 1 d . U . . .
H6A H 0.133868 -0.046713 -0.054973 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3549(16) 0.1659(15) -0.1785(12) 0.038(4) Uani 1 1 d . U . . .
C8 C 0.2987(18) 0.2048(18) -0.3270(15) 0.047(5) Uani 1 1 d . U . . .
C9 C 0.3486(19) -0.0102(18) -0.2371(14) 0.050(5) Uani 1 1 d . U . . .
C10 C -0.0759(16) 0.3092(15) 0.2109(12) 0.036(4) Uani 1 1 d . U . . .
C11 C -0.2018(16) 0.3576(15) 0.2619(12) 0.037(4) Uani 1 1 d . U . . .
C12 C -0.2886(18) 0.2909(19) 0.3305(14) 0.055(5) Uani 1 1 d . U . . .
H12A H -0.279564 0.202537 0.352087 0.066 Uiso 1 1 calc R U . . .
C13 C -0.393(2) 0.3734(19) 0.3602(15) 0.060(6) Uani 1 1 d . U . . .
H13A H -0.470973 0.35268 0.406804 0.072 Uiso 1 1 calc R U . . .
C14 C -0.3729(18) 0.4882(19) 0.3090(14) 0.054(5) Uani 1 1 d . U . . .
H14A H -0.432284 0.563546 0.313424 0.065 Uiso 1 1 calc R U . . .
C15 C -0.2530(16) 0.4788(16) 0.2491(13) 0.043(4) Uani 1 1 d . U . . .
H15A H -0.214033 0.546342 0.203523 0.051 Uiso 1 1 calc R U . . .
C16 C -0.3057(19) 0.4309(18) 0.4917(15) 0.053(5) Uani 1 1 d . U . . .
C17 C -0.119(2) 0.275(2) 0.4366(16) 0.062(6) Uani 1 1 d . U . . .
C18 C -0.1228(19) 0.5012(18) 0.3692(14) 0.051(5) Uani 1 1 d . U . . .
C19 C 0.1587(15) 0.5430(14) 0.0176(12) 0.034(4) Uani 1 1 d . U . . .
H19A H 0.074833 0.545526 0.052403 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1959(16) 0.6502(15) -0.0419(12) 0.037(4) Uani 1 1 d . U . . .
H20A H 0.138205 0.722775 -0.045505 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3152(14) 0.6490(13) -0.0942(11) 0.029(4) Uani 1 1 d . U . . .
H21A H 0.340891 0.72016 -0.135171 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3995(16) 0.5399(15) -0.0862(12) 0.037(4) Uani 1 1 d . U . . .
C23 C 0.5267(15) 0.5289(15) -0.1388(12) 0.037(4) Uani 1 1 d . U . . .
H23A H 0.55591 0.597256 -0.182029 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6044(16) 0.4243(16) -0.1281(13) 0.042(4) Uani 1 1 d . U . . .
H24A H 0.688138 0.420638 -0.163135 0.05 Uiso 1 1 calc R U . . .
C25 C 0.5655(15) 0.3183(14) -0.0659(12) 0.032(4) Uani 1 1 d . U . . .
C26 C 0.6436(15) 0.2072(14) -0.0535(12) 0.032(4) Uani 1 1 d . U . . .
H26A H 0.728402 0.200337 -0.086572 0.039 Uiso 1 1 calc R U . . .
C27 C 0.5984(16) 0.1078(16) 0.0061(13) 0.042(4) Uani 1 1 d . U . . .
H27A H 0.650622 0.031979 0.013977 0.05 Uiso 1 1 calc R U . . .
C28 C 0.4743(16) 0.1208(15) 0.0547(12) 0.038(4) Uani 1 1 d . U . . .
H28A H 0.443892 0.052064 0.096281 0.046 Uiso 1 1 calc R U . . .
C29 C 0.4391(14) 0.3241(14) -0.0136(11) 0.030(4) Uani 1 1 d . U . . .
C30 C 0.3560(14) 0.4353(14) -0.0235(11) 0.031(4) Uani 1 1 d . U . . .
C31 C 0.2413(15) -0.0482(15) 0.2215(12) 0.038(4) Uani 1 1 d . U . . .
H31A H 0.211103 -0.052052 0.17274 0.046 Uiso 1 1 calc R U . . .
C32 C 0.2918(18) -0.1571(18) 0.2804(14) 0.052(5) Uani 1 1 d . U . . .
H32A H 0.297596 -0.232049 0.271477 0.063 Uiso 1 1 calc R U . . .
C33 C 0.3319(17) -0.1454(18) 0.3519(14) 0.050(5) Uani 1 1 d . U . . .
H33A H 0.366618 -0.214811 0.392816 0.059 Uiso 1 1 calc R U . . .
C34 C 0.3226(16) -0.0345(16) 0.3654(13) 0.042(4) Uani 1 1 d . U . . .
C35 C 0.3600(18) -0.0234(19) 0.4385(14) 0.054(5) Uani 1 1 d . U . . .
H35A H 0.39621 -0.091348 0.479861 0.065 Uiso 1 1 calc R U . . .
C36 C 0.343(2) 0.088(2) 0.4494(16) 0.064(6) Uani 1 1 d . U . . .
H36A H 0.367658 0.094964 0.499414 0.076 Uiso 1 1 calc R U . . .
C37 C 0.2898(17) 0.1949(17) 0.3883(13) 0.043(4) Uani 1 1 d . U . . .
C38 C 0.2692(18) 0.3060(18) 0.3995(13) 0.050(5) Uani 1 1 d . U . . .
H38A H 0.291831 0.31609 0.449131 0.06 Uiso 1 1 calc R U . . .
C39 C 0.2159(16) 0.4026(16) 0.3388(12) 0.042(4) Uani 1 1 d . U . . .
H39A H 0.200182 0.480201 0.345299 0.05 Uiso 1 1 calc R U . . .
C40 C 0.1856(16) 0.3805(17) 0.2661(13) 0.041(4) Uani 1 1 d . U . . .
H40A H 0.146096 0.446111 0.224926 0.049 Uiso 1 1 calc R U . . .
C41 C 0.2589(17) 0.1771(17) 0.3136(14) 0.046(5) Uani 1 1 d . U . . .
C42 C 0.2733(16) 0.0662(16) 0.3004(13) 0.040(4) Uani 1 1 d . U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O6 2.355(11) . ?
Cd1 O2 2.443(13) . ?
Cd1 N2 2.463(12) . ?
Cd1 N4 2.463(14) . ?
Cd1 N1 2.471(13) . ?
Cd1 O1 2.503(12) . ?
Cd1 N3 2.516(15) . ?
Cd1 O7 2.620(12) . ?
Mn1 C8 1.77(2) . ?
Mn1 C7 1.791(17) . ?
Mn1 C9 1.81(2) . ?
Mn1 C3 2.147(17) . ?
Mn1 C4 2.150(18) . ?
Mn1 C2 2.157(17) . ?
Mn1 C5 2.169(18) . ?
Mn1 C6 2.172(19) . ?
Mn2 C18 1.79(2) . ?
Mn2 C16 1.79(2) . ?
Mn2 C17 1.80(2) . ?
Mn2 C13 2.14(2) . ?
Mn2 C11 2.146(17) . ?
Mn2 C12 2.15(2) . ?
Mn2 C15 2.151(19) . ?
Mn2 C14 2.17(2) . ?
O1 C1 1.26(2) . ?
O2 C1 1.26(2) . ?
O3 C7 1.161(19) . ?
O4 C8 1.18(2) . ?
O5 C9 1.15(2) . ?
O6 C10 1.27(2) . ?
O7 C10 1.25(2) . ?
O8 C16 1.16(2) . ?
O9 C17 1.16(2) . ?
O10 C18 1.15(2) . ?
N1 C19 1.33(2) . ?
N1 C30 1.367(19) . ?
N2 C28 1.34(2) . ?
N2 C29 1.37(2) . ?
N3 C31 1.30(2) . ?
N3 C42 1.35(2) . ?
N4 C40 1.30(2) . ?
N4 C41 1.40(2) . ?
C1 C2 1.47(2) . ?
C2 C6 1.41(2) . ?
C2 C3 1.43(2) . ?
C3 C4 1.46(2) . ?
C3 H3A 1 . ?
C4 C5 1.40(3) . ?
C4 H4A 1 . ?
C5 C6 1.44(3) . ?
C5 H5A 1 . ?
C6 H6A 1 . ?
C10 C11 1.51(2) . ?
C11 C15 1.41(2) . ?
C11 C12 1.42(3) . ?
C12 C13 1.43(3) . ?
C12 H12A 1 . ?
C13 C14 1.40(3) . ?
C13 H13A 1 . ?
C14 C15 1.42(3) . ?
C14 H14A 1 . ?
C15 H15A 1 . ?
C19 C20 1.41(2) . ?
C19 H19A 0.95 . ?
C20 C21 1.37(2) . ?
C20 H20A 0.95 . ?
C21 C22 1.41(2) . ?
C21 H21A 0.95 . ?
C22 C30 1.43(2) . ?
C22 C23 1.44(2) . ?
C23 C24 1.34(2) . ?
C23 H23A 0.95 . ?
C24 C25 1.42(2) . ?
C24 H24A 0.95 . ?
C25 C26 1.40(2) . ?
C25 C29 1.43(2) . ?
C26 C27 1.38(2) . ?
C26 H26A 0.95 . ?
C27 C28 1.39(2) . ?
C27 H27A 0.95 . ?
C28 H28A 0.95 . ?
C29 C30 1.42(2) . ?
C31 C32 1.43(3) . ?
C31 H31A 0.95 . ?
C32 C33 1.40(3) . ?
C32 H32A 0.95 . ?
C33 C34 1.41(3) . ?
C33 H33A 0.95 . ?
C34 C35 1.40(3) . ?
C34 C42 1.42(3) . ?
C35 C36 1.38(3) . ?
C35 H35A 0.95 . ?
C36 C37 1.45(3) . ?
C36 H36A 0.95 . ?
C37 C38 1.37(3) . ?
C37 C41 1.42(3) . ?
C38 C39 1.38(3) . ?
C38 H38A 0.95 . ?
C39 C40 1.42(2) . ?
C39 H39A 0.95 . ?
C40 H40A 0.95 . ?
C41 C42 1.40(3) . ?

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
O6 Cd1 O2 89.0(4) . . ?
O6 Cd1 N2 143.3(4) . . ?
O2 Cd1 N2 91.4(4) . . ?
O6 Cd1 N4 77.7(4) . . ?
O2 Cd1 N4 161.8(4) . . ?
N2 Cd1 N4 91.9(4) . . ?
O6 Cd1 N1 77.2(4) . . ?
O2 Cd1 N1 76.3(4) . . ?
N2 Cd1 N1 67.4(4) . . ?
N4 Cd1 N1 88.5(4) . . ?
O6 Cd1 O1 122.4(4) . . ?
O2 Cd1 O1 53.0(4) . . ?
N2 Cd1 O1 85.6(4) . . ?
N4 Cd1 O1 145.1(4) . . ?
N1 Cd1 O1 121.9(4) . . ?
O6 Cd1 N3 121.9(4) . . ?
O2 Cd1 N3 131.2(4) . . ?
N2 Cd1 N3 83.9(4) . . ?
N4 Cd1 N3 67.0(5) . . ?
N1 Cd1 N3 141.8(4) . . ?
O1 Cd1 N3 78.2(4) . . ?
O6 Cd1 O7 53.4(4) . . ?
O2 Cd1 O7 99.1(4) . . ?
N2 Cd1 O7 160.9(4) . . ?
N4 Cd1 O7 83.1(4) . . ?
N1 Cd1 O7 130.5(4) . . ?
O1 Cd1 O7 88.1(4) . . ?
N3 Cd1 O7 77.2(4) . . ?
C8 Mn1 C7 88.9(8) . . ?
C8 Mn1 C9 90.2(9) . . ?
C7 Mn1 C9 93.6(8) . . ?
C8 Mn1 C3 103.4(8) . . ?
C7 Mn1 C3 105.6(7) . . ?
C9 Mn1 C3 156.5(7) . . ?
C8 Mn1 C4 94.1(8) . . ?
C7 Mn1 C4 144.7(8) . . ?
C9 Mn1 C4 121.5(8) . . ?
C3 Mn1 C4 39.7(6) . . ?
C8 Mn1 C2 139.3(8) . . ?
C7 Mn1 C2 89.6(7) . . ?
C9 Mn1 C2 130.5(8) . . ?
C3 Mn1 C2 38.7(6) . . ?
C4 Mn1 C2 65.7(7) . . ?
C8 Mn1 C5 120.2(8) . . ?
C7 Mn1 C5 150.3(8) . . ?
C9 Mn1 C5 92.1(8) . . ?
C3 Mn1 C5 64.5(7) . . ?
C4 Mn1 C5 37.9(7) . . ?
C2 Mn1 C5 65.0(6) . . ?
C8 Mn1 C6 157.9(8) . . ?
C7 Mn1 C6 111.5(8) . . ?
C9 Mn1 C6 96.7(8) . . ?
C3 Mn1 C6 63.9(7) . . ?
C4 Mn1 C6 64.4(7) . . ?
C2 Mn1 C6 38.1(6) . . ?
C5 Mn1 C6 38.9(7) . . ?
C18 Mn2 C16 88.9(9) . . ?
C18 Mn2 C17 92.2(10) . . ?
C16 Mn2 C17 93.6(10) . . ?
C18 Mn2 C13 147.7(9) . . ?
C16 Mn2 C13 93.9(9) . . ?
C17 Mn2 C13 119.7(9) . . ?
C18 Mn2 C11 109.2(8) . . ?
C16 Mn2 C11 158.5(8) . . ?
C17 Mn2 C11 97.1(9) . . ?
C13 Mn2 C11 64.7(7) . . ?
C18 Mn2 C12 147.7(9) . . ?
C16 Mn2 C12 123.1(9) . . ?
C17 Mn2 C12 90.4(9) . . ?
C13 Mn2 C12 38.8(7) . . ?
C11 Mn2 C12 38.6(7) . . ?
C18 Mn2 C15 91.0(8) . . ?
C16 Mn2 C15 133.8(8) . . ?
C17 Mn2 C15 132.6(9) . . ?
C13 Mn2 C15 64.3(8) . . ?
C11 Mn2 C15 38.2(7) . . ?
C12 Mn2 C15 64.3(7) . . ?
C18 Mn2 C14 109.9(9) . . ?
C16 Mn2 C14 99.4(8) . . ?
C17 Mn2 C14 154.4(9) . . ?
C13 Mn2 C14 37.9(8) . . ?
C11 Mn2 C14 64.1(7) . . ?
C12 Mn2 C14 64.1(8) . . ?
C15 Mn2 C14 38.4(7) . . ?
C1 O1 Cd1 90.7(10) . . ?
C1 O2 Cd1 93.4(11) . . ?
C10 O6 Cd1 96.1(10) . . ?
C10 O7 Cd1 84.6(10) . . ?
C19 N1 C30 118.3(14) . . ?
C19 N1 Cd1 124.2(10) . . ?
C30 N1 Cd1 117.1(10) . . ?
C28 N2 C29 118.1(14) . . ?
C28 N2 Cd1 124.1(11) . . ?
C29 N2 Cd1 117.4(10) . . ?
C31 N3 C42 120.8(16) . . ?
C31 N3 Cd1 123.0(12) . . ?
C42 N3 Cd1 115.9(11) . . ?
C40 N4 C41 119.2(15) . . ?
C40 N4 Cd1 123.5(12) . . ?
C41 N4 Cd1 117.2(11) . . ?
O1 C1 O2 122.9(16) . . ?
O1 C1 C2 119.3(16) . . ?
O2 C1 C2 117.8(16) . . ?
C6 C2 C3 107.3(15) . . ?
C6 C2 C1 127.3(17) . . ?
C3 C2 C1 125.3(15) . . ?
C6 C2 Mn1 71.5(10) . . ?
C3 C2 Mn1 70.2(10) . . ?
C1 C2 Mn1 125.0(11) . . ?
C2 C3 C4 108.3(15) . . ?
C2 C3 Mn1 71.0(10) . . ?
C4 C3 Mn1 70.3(10) . . ?
C2 C3 H3A 125.9 . . ?
C4 C3 H3A 125.9 . . ?
Mn1 C3 H3A 125.9 . . ?
C5 C4 C3 107.4(17) . . ?
C5 C4 Mn1 71.8(11) . . ?
C3 C4 Mn1 70.1(10) . . ?
C5 C4 H4A 126.3 . . ?
C3 C4 H4A 126.3 . . ?
Mn1 C4 H4A 126.3 . . ?
C4 C5 C6 108.1(16) . . ?
C4 C5 Mn1 70.3(11) . . ?
C6 C5 Mn1 70.7(10) . . ?
C4 C5 H5A 125.9 . . ?
C6 C5 H5A 125.9 . . ?
Mn1 C5 H5A 125.9 . . ?
C2 C6 C5 108.9(17) . . ?
C2 C6 Mn1 70.4(10) . . ?
C5 C6 Mn1 70.5(11) . . ?
C2 C6 H6A 125.5 . . ?
C5 C6 H6A 125.5 . . ?
Mn1 C6 H6A 125.5 . . ?
O3 C7 Mn1 179.4(16) . . ?
O4 C8 Mn1 175.6(17) . . ?
O5 C9 Mn1 178.6(17) . . ?
O7 C10 O6 125.7(16) . . ?
O7 C10 C11 117.9(16) . . ?
O6 C10 C11 116.5(15) . . ?
C15 C11 C12 108.1(16) . . ?
C15 C11 C10 125.1(16) . . ?
C12 C11 C10 126.8(16) . . ?
C15 C11 Mn2 71.1(10) . . ?
C12 C11 Mn2 70.8(11) . . ?
C10 C11 Mn2 123.6(12) . . ?
C11 C12 C13 107.3(18) . . ?
C11 C12 Mn2 70.5(11) . . ?
C13 C12 Mn2 70.4(12) . . ?
C11 C12 H12A 126.3 . . ?
C13 C12 H12A 126.3 . . ?
Mn2 C12 H12A 126.3 . . ?
C14 C13 C12 108.3(19) . . ?
C14 C13 Mn2 72.2(12) . . ?
C12 C13 Mn2 70.8(12) . . ?
C14 C13 H13A 125.8 . . ?
C12 C13 H13A 125.8 . . ?
Mn2 C13 H13A 125.8 . . ?
C13 C14 C15 108.0(18) . . ?
C13 C14 Mn2 70.0(12) . . ?
C15 C14 Mn2 70.0(11) . . ?
C13 C14 H14A 126 . . ?
C15 C14 H14A 126 . . ?
Mn2 C14 H14A 126 . . ?
C11 C15 C14 108.2(17) . . ?
C11 C15 Mn2 70.7(11) . . ?
C14 C15 Mn2 71.6(12) . . ?
C11 C15 H15A 125.9 . . ?
C14 C15 H15A 125.9 . . ?
Mn2 C15 H15A 125.9 . . ?
O8 C16 Mn2 177.7(19) . . ?
O9 C17 Mn2 179(2) . . ?
O10 C18 Mn2 177.8(19) . . ?
N1 C19 C20 123.1(15) . . ?
N1 C19 H19A 118.4 . . ?
C20 C19 H19A 118.4 . . ?
C21 C20 C19 119.8(16) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C22 118.8(15) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
C21 C22 C30 118.4(15) . . ?
C21 C22 C23 123.1(16) . . ?
C30 C22 C23 118.5(15) . . ?
C24 C23 C22 121.3(16) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C23 C24 C25 122.0(16) . . ?
C23 C24 H24A 119 . . ?
C25 C24 H24A 119 . . ?
C26 C25 C24 123.6(16) . . ?
C26 C25 C29 117.6(15) . . ?
C24 C25 C29 118.8(15) . . ?
C27 C26 C25 120.4(15) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 118.5(16) . . ?
C26 C27 H27A 120.7 . . ?
C28 C27 H27A 120.7 . . ?
N2 C28 C27 123.7(17) . . ?
N2 C28 H28A 118.1 . . ?
C27 C28 H28A 118.1 . . ?
N2 C29 C30 118.7(14) . . ?
N2 C29 C25 121.6(14) . . ?
C30 C29 C25 119.7(14) . . ?
N1 C30 C29 118.7(14) . . ?
N1 C30 C22 121.7(14) . . ?
C29 C30 C22 119.6(14) . . ?
N3 C31 C32 123.5(18) . . ?
N3 C31 H31A 118.2 . . ?
C32 C31 H31A 118.2 . . ?
C33 C32 C31 115.3(19) . . ?
C33 C32 H32A 122.3 . . ?
C31 C32 H32A 122.3 . . ?
C32 C33 C34 122.4(19) . . ?
C32 C33 H33A 118.8 . . ?
C34 C33 H33A 118.8 . . ?
C35 C34 C33 122.1(18) . . ?
C35 C34 C42 121.8(17) . . ?
C33 C34 C42 116.1(17) . . ?
C36 C35 C34 118.7(19) . . ?
C36 C35 H35A 120.6 . . ?
C34 C35 H35A 120.6 . . ?
C35 C36 C37 123(2) . . ?
C35 C36 H36A 118.4 . . ?
C37 C36 H36A 118.4 . . ?
C38 C37 C41 121.3(18) . . ?
C38 C37 C36 124.0(18) . . ?
C41 C37 C36 114.8(18) . . ?
C37 C38 C39 120.0(18) . . ?
C37 C38 H38A 120 . . ?
C39 C38 H38A 120 . . ?
C38 C39 C40 116.7(17) . . ?
C38 C39 H39A 121.6 . . ?
C40 C39 H39A 121.6 . . ?
N4 C40 C39 124.9(18) . . ?
N4 C40 H40A 117.5 . . ?
C39 C40 H40A 117.5 . . ?
C42 C41 N4 118.3(17) . . ?
C42 C41 C37 124.0(18) . . ?
N4 C41 C37 117.7(16) . . ?
N3 C42 C41 120.6(17) . . ?
N3 C42 C34 121.8(16) . . ?
C41 C42 C34 117.5(17) . . ?

####################################################################### 
# 
# 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_1_MeCN
_database_code_depnum_ccdc_archive 'CCDC 1987615'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

_audit_creation_date             2020-02-10T08:51:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H24 Cd Mn2 N4 O10, C2 H3 N'
_chemical_formula_sum            'C44 H27 Cd Mn2 N5 O10'
_chemical_formula_weight         1007.98

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1656(12)
_cell_length_b                   12.1921(14)
_cell_length_c                   15.7403(18)
_cell_angle_alpha                79.978(3)
_cell_angle_beta                 73.141(3)
_cell_angle_gamma                74.814(3)
_cell_volume                     1967.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.26

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             1008
_exptl_special_details           
;
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.886

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_unetI/netI     0.065
_diffrn_reflns_number            40772
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.075
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             6944
_reflns_number_gt                5309
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+70.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6944
_refine_ls_number_parameters     560
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.1061
_refine_ls_wR_factor_ref         0.3225
_refine_ls_wR_factor_gt          0.2994
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.695
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.236

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.25406(9) 0.69511(8) 0.61233(7) 0.0384(3) Uani 1 1 d . . . . .
Mn1 Mn 0.4069(2) 0.99195(18) 0.28885(15) 0.0408(5) Uani 1 1 d . . . . .
Mn2 Mn 0.4954(2) 0.39769(18) 0.86519(15) 0.0428(6) Uani 1 1 d . . . . .
O1 O 0.4041(9) 0.7299(8) 0.4667(7) 0.046(2) Uani 1 1 d . U . . .
O2 O 0.3108(9) 0.8785(8) 0.5431(7) 0.045(2) Uani 1 1 d . U . . .
O3 O 0.1824(10) 0.8871(9) 0.3457(8) 0.055(3) Uani 1 1 d . U . . .
O4 O 0.4460(13) 0.9573(11) 0.1008(8) 0.071(3) Uani 1 1 d . U . . .
O5 O 0.2506(11) 1.2242(9) 0.2604(8) 0.059(3) Uani 1 1 d . U . . .
O6 O 0.4128(9) 0.5518(9) 0.6460(8) 0.052(3) Uani 1 1 d . U . . .
O7 O 0.4099(10) 0.6871(9) 0.7268(8) 0.054(3) Uani 1 1 d . U . . .
O8 O 0.3330(10) 0.2511(9) 0.8503(8) 0.053(3) Uani 1 1 d . U . . .
O9 O 0.2700(11) 0.5730(9) 0.9393(8) 0.062(3) Uani 1 1 d . U . . .
O10 O 0.5111(12) 0.2682(10) 1.0389(8) 0.063(3) Uani 1 1 d . U . . .
N1 N 0.1116(11) 0.8266(10) 0.7227(8) 0.041(3) Uani 1 1 d . U . . .
N2 N 0.1312(11) 0.5946(10) 0.7442(8) 0.042(3) Uani 1 1 d . U . . .
N3 N 0.2474(10) 0.5476(9) 0.5277(7) 0.033(2) Uani 1 1 d . U . . .
N4 N 0.0758(10) 0.7528(9) 0.5413(7) 0.035(2) Uani 1 1 d . U . . .
C1 C 0.3866(13) 0.8332(12) 0.4777(9) 0.038(3) Uani 1 1 d . U . . .
C2 C 0.4630(13) 0.9047(11) 0.4062(9) 0.038(3) Uani 1 1 d . U . . .
C3 C 0.5575(13) 0.8640(12) 0.3291(10) 0.043(3) Uani 1 1 d . U . . .
H3A H 0.585458 0.783073 0.314415 0.052 Uiso 1 1 calc R U . . .
C4 C 0.6085(15) 0.9557(13) 0.2795(11) 0.051(4) Uani 1 1 d . U . . .
H4A H 0.678312 0.951208 0.222737 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5479(15) 1.0539(13) 0.3222(11) 0.049(4) Uani 1 1 d . U . . .
H5A H 0.567576 1.131139 0.302256 0.059 Uiso 1 1 calc R U . . .
C6 C 0.4574(13) 1.0228(12) 0.4030(10) 0.042(3) Uani 1 1 d . U . . .
H6A H 0.402501 1.074516 0.449187 0.05 Uiso 1 1 calc R U . . .
C7 C 0.2698(15) 0.9289(12) 0.3220(10) 0.046(3) Uani 1 1 d . U . . .
C8 C 0.4314(15) 0.9699(13) 0.1737(12) 0.053(4) Uani 1 1 d . U . . .
C9 C 0.3099(16) 1.1325(13) 0.2728(11) 0.049(4) Uani 1 1 d . U . . .
C10 C 0.4483(14) 0.5888(12) 0.7046(10) 0.042(3) Uani 1 1 d . U . . .
C11 C 0.5473(14) 0.5047(12) 0.7436(9) 0.043(3) Uani 1 1 d . U . . .
C12 C 0.6008(15) 0.5267(14) 0.8104(10) 0.049(4) Uani 1 1 d . U . . .
H12A H 0.584725 0.6018 0.833878 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6860(15) 0.4248(14) 0.8326(11) 0.051(4) Uani 1 1 d . U . . .
H13A H 0.7391 0.415173 0.875939 0.062 Uiso 1 1 calc R U . . .
C14 C 0.6850(14) 0.3403(14) 0.7842(11) 0.051(4) Uani 1 1 d . U . . .
H14A H 0.737577 0.2602 0.786211 0.061 Uiso 1 1 calc R U . . .
C15 C 0.6007(13) 0.3887(11) 0.7283(8) 0.036(3) Uani 1 1 d . U . . .
H15A H 0.583591 0.348183 0.684496 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3966(14) 0.3087(13) 0.8540(10) 0.045(3) Uani 1 1 d . U . . .
C17 C 0.3584(16) 0.5042(13) 0.9121(11) 0.050(4) Uani 1 1 d . U . . .
C18 C 0.5081(16) 0.3192(14) 0.9711(11) 0.052(4) Uani 1 1 d . U . . .
C19 C 0.1050(13) 0.9369(12) 0.7133(10) 0.042(3) Uani 1 1 d . U . . .
H19A H 0.164308 0.968143 0.664869 0.051 Uiso 1 1 calc R U . . .
C20 C 0.0126(14) 1.0110(12) 0.7728(10) 0.043(3) Uani 1 1 d . U . . .
H20A H 0.011155 1.090346 0.764789 0.052 Uiso 1 1 calc R U . . .
C21 C -0.0740(14) 0.9676(13) 0.8417(10) 0.046(3) Uani 1 1 d . U . . .
H21A H -0.138149 1.016839 0.880932 0.055 Uiso 1 1 calc R U . . .
C22 C -0.0680(14) 0.8492(13) 0.8544(10) 0.047(3) Uani 1 1 d . U . . .
C23 C -0.1526(15) 0.7952(13) 0.9245(10) 0.050(4) Uani 1 1 d . U . . .
H23A H -0.221464 0.841149 0.963475 0.06 Uiso 1 1 calc R U . . .
C24 C -0.1391(15) 0.6833(13) 0.9373(11) 0.050(4) Uani 1 1 d . U . . .
H24A H -0.194694 0.650974 0.987581 0.06 Uiso 1 1 calc R U . . .
C25 C -0.0433(13) 0.6091(12) 0.8779(10) 0.043(3) Uani 1 1 d . U . . .
C26 C -0.0235(14) 0.4897(12) 0.8896(10) 0.045(3) Uani 1 1 d . U . . .
H26A H -0.076597 0.453082 0.938765 0.054 Uiso 1 1 calc R U . . .
C27 C 0.0722(14) 0.4265(13) 0.8300(10) 0.045(3) Uani 1 1 d . U . . .
H27A H 0.086827 0.345479 0.836899 0.054 Uiso 1 1 calc R U . . .
C28 C 0.1479(14) 0.4828(12) 0.7592(10) 0.043(3) Uani 1 1 d . U . . .
H28A H 0.216097 0.437879 0.718992 0.052 Uiso 1 1 calc R U . . .
C29 C 0.0385(13) 0.6588(12) 0.8030(9) 0.040(3) Uani 1 1 d . U . . .
C30 C 0.0273(13) 0.7815(12) 0.7915(9) 0.041(3) Uani 1 1 d . U . . .
C31 C 0.3302(13) 0.4479(11) 0.5204(8) 0.036(3) Uani 1 1 d . U . . .
H31A H 0.392336 0.428467 0.554082 0.043 Uiso 1 1 calc R U . . .
C32 C 0.3301(14) 0.3674(12) 0.4634(10) 0.045(3) Uani 1 1 d . U . . .
H32A H 0.389802 0.295665 0.460097 0.054 Uiso 1 1 calc R U . . .
C33 C 0.2444(13) 0.3964(12) 0.4156(10) 0.042(3) Uani 1 1 d . U . . .
H33A H 0.242909 0.34469 0.37745 0.051 Uiso 1 1 calc R U . . .
C34 C 0.1555(12) 0.5022(11) 0.4204(9) 0.039(3) Uani 1 1 d . U . . .
C35 C 0.0638(13) 0.5373(12) 0.3661(10) 0.042(3) Uani 1 1 d . U . . .
H35A H 0.062867 0.487768 0.326051 0.05 Uiso 1 1 calc R U . . .
C36 C -0.0202(13) 0.6398(11) 0.3723(9) 0.040(3) Uani 1 1 d . U . . .
H36A H -0.079641 0.662019 0.336404 0.048 Uiso 1 1 calc R U . . .
C37 C -0.0201(13) 0.7149(11) 0.4323(9) 0.039(3) Uani 1 1 d . U . . .
C38 C -0.1084(13) 0.8201(12) 0.4436(10) 0.042(3) Uani 1 1 d . U . . .
H38A H -0.172295 0.84309 0.411307 0.051 Uiso 1 1 calc R U . . .
C39 C -0.1029(13) 0.8895(12) 0.5009(10) 0.041(3) Uani 1 1 d . U . . .
H39A H -0.161821 0.961346 0.508502 0.049 Uiso 1 1 calc R U . . .
C40 C -0.0096(14) 0.8532(12) 0.5479(9) 0.042(3) Uani 1 1 d . U . . .
H40A H -0.006044 0.902455 0.587195 0.05 Uiso 1 1 calc R U . . .
C41 C 0.0715(12) 0.6849(12) 0.4845(9) 0.037(3) Uani 1 1 d . U . . .
C42 C 0.1611(13) 0.5757(12) 0.4745(10) 0.043(3) Uani 1 1 d . U . . .
N101 N 0.0987(18) 0.7895(14) 1.0644(13) 0.080(5) Uani 1 1 d . U . . .
C101 C 0.1577(18) 0.8178(15) 0.9924(13) 0.062(4) Uani 1 1 d . U . . .
C102 C 0.2309(19) 0.8533(17) 0.9087(13) 0.071(5) Uani 1 1 d . U . . .
H10A H 0.255511 0.792269 0.869737 0.106 Uiso 1 1 calc R U . . .
H10B H 0.3083 0.87066 0.915509 0.106 Uiso 1 1 calc R U . . .
H10C H 0.180197 0.921924 0.882311 0.106 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O6 2.253(10) . ?
Cd1 N3 2.444(11) . ?
Cd1 N4 2.448(11) . ?
Cd1 N2 2.456(12) . ?
Cd1 O1 2.459(10) . ?
Cd1 O2 2.466(10) . ?
Cd1 N1 2.480(11) . ?
Cd1 O7 2.819(12) . ?
Mn1 C9 1.791(16) . ?
Mn1 C7 1.795(16) . ?
Mn1 C8 1.809(18) . ?
Mn1 C3 2.137(14) . ?
Mn1 C5 2.137(15) . ?
Mn1 C2 2.139(13) . ?
Mn1 C4 2.143(15) . ?
Mn1 C6 2.150(14) . ?
Mn2 C17 1.792(16) . ?
Mn2 C18 1.796(17) . ?
Mn2 C16 1.798(17) . ?
Mn2 C12 2.124(16) . ?
Mn2 C14 2.137(15) . ?
Mn2 C13 2.140(16) . ?
Mn2 C15 2.141(13) . ?
Mn2 C11 2.141(14) . ?
O1 C1 1.257(16) . ?
O2 C1 1.236(16) . ?
O3 C7 1.155(18) . ?
O4 C8 1.14(2) . ?
O5 C9 1.157(18) . ?
O6 C10 1.290(18) . ?
O7 C10 1.238(17) . ?
O8 C16 1.140(18) . ?
O9 C17 1.143(18) . ?
O10 C18 1.143(19) . ?
N1 C19 1.312(18) . ?
N1 C30 1.354(18) . ?
N2 C28 1.315(18) . ?
N2 C29 1.346(18) . ?
N3 C31 1.320(16) . ?
N3 C42 1.395(18) . ?
N4 C41 1.338(18) . ?
N4 C40 1.339(17) . ?
C1 C2 1.498(19) . ?
C2 C6 1.42(2) . ?
C2 C3 1.42(2) . ?
C3 C4 1.40(2) . ?
C3 H3A 1 . ?
C4 C5 1.39(2) . ?
C4 H4A 1 . ?
C5 C6 1.44(2) . ?
C5 H5A 1 . ?
C6 H6A 1 . ?
C10 C11 1.49(2) . ?
C11 C15 1.417(19) . ?
C11 C12 1.44(2) . ?
C12 C13 1.41(2) . ?
C12 H12A 1 . ?
C13 C14 1.39(2) . ?
C13 H13A 1 . ?
C14 C15 1.42(2) . ?
C14 H14A 1 . ?
C15 H15A 1 . ?
C19 C20 1.42(2) . ?
C19 H19A 0.95 . ?
C20 C21 1.36(2) . ?
C20 H20A 0.95 . ?
C21 C22 1.41(2) . ?
C21 H21A 0.95 . ?
C22 C30 1.42(2) . ?
C22 C23 1.42(2) . ?
C23 C24 1.32(2) . ?
C23 H23A 0.95 . ?
C24 C25 1.43(2) . ?
C24 H24A 0.95 . ?
C25 C26 1.40(2) . ?
C25 C29 1.42(2) . ?
C26 C27 1.36(2) . ?
C26 H26A 0.95 . ?
C27 C28 1.39(2) . ?
C27 H27A 0.95 . ?
C28 H28A 0.95 . ?
C29 C30 1.45(2) . ?
C31 C32 1.44(2) . ?
C31 H31A 0.95 . ?
C32 C33 1.32(2) . ?
C32 H32A 0.95 . ?
C33 C34 1.405(19) . ?
C33 H33A 0.95 . ?
C34 C42 1.36(2) . ?
C34 C35 1.454(19) . ?
C35 C36 1.352(19) . ?
C35 H35A 0.95 . ?
C36 C37 1.43(2) . ?
C36 H36A 0.95 . ?
C37 C38 1.402(19) . ?
C37 C41 1.429(19) . ?
C38 C39 1.36(2) . ?
C38 H38A 0.95 . ?
C39 C40 1.38(2) . ?
C39 H39A 0.95 . ?
C40 H40A 0.95 . ?
C41 C42 1.443(19) . ?
N101 C101 1.18(2) . ?
C101 C102 1.40(3) . ?
C102 H10A 0.98 . ?
C102 H10B 0.98 . ?
C102 H10C 0.98 . ?

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
O6 Cd1 N3 79.0(4) . . ?
O6 Cd1 N4 146.3(4) . . ?
N3 Cd1 N4 67.7(3) . . ?
O6 Cd1 N2 79.8(4) . . ?
N3 Cd1 N2 86.8(4) . . ?
N4 Cd1 N2 93.1(4) . . ?
O6 Cd1 O1 87.3(4) . . ?
N3 Cd1 O1 76.6(3) . . ?
N4 Cd1 O1 89.7(3) . . ?
N2 Cd1 O1 160.8(4) . . ?
O6 Cd1 O2 117.2(3) . . ?
N3 Cd1 O2 123.8(3) . . ?
N4 Cd1 O2 86.8(3) . . ?
N2 Cd1 O2 146.0(4) . . ?
O1 Cd1 O2 53.1(3) . . ?
O6 Cd1 N1 122.0(4) . . ?
N3 Cd1 N1 140.8(4) . . ?
N4 Cd1 N1 84.0(4) . . ?
N2 Cd1 N1 67.6(4) . . ?
O1 Cd1 N1 131.6(4) . . ?
O2 Cd1 N1 78.6(4) . . ?
O6 Cd1 O7 50.9(4) . . ?
N3 Cd1 O7 129.9(3) . . ?
N4 Cd1 O7 161.4(3) . . ?
N2 Cd1 O7 82.9(3) . . ?
O1 Cd1 O7 100.1(3) . . ?
O2 Cd1 O7 86.5(3) . . ?
N1 Cd1 O7 77.6(3) . . ?
C9 Mn1 C7 92.2(7) . . ?
C9 Mn1 C8 91.4(7) . . ?
C7 Mn1 C8 90.8(7) . . ?
C9 Mn1 C3 156.9(6) . . ?
C7 Mn1 C3 105.3(6) . . ?
C8 Mn1 C3 103.0(6) . . ?
C9 Mn1 C5 93.1(6) . . ?
C7 Mn1 C5 150.4(7) . . ?
C8 Mn1 C5 118.2(7) . . ?
C3 Mn1 C5 64.3(6) . . ?
C9 Mn1 C2 129.0(6) . . ?
C7 Mn1 C2 89.2(6) . . ?
C8 Mn1 C2 139.5(6) . . ?
C3 Mn1 C2 38.9(5) . . ?
C5 Mn1 C2 65.1(6) . . ?
C9 Mn1 C4 124.3(7) . . ?
C7 Mn1 C4 143.1(6) . . ?
C8 Mn1 C4 93.5(7) . . ?
C3 Mn1 C4 38.2(6) . . ?
C5 Mn1 C4 37.9(6) . . ?
C2 Mn1 C4 64.5(6) . . ?
C9 Mn1 C6 95.3(6) . . ?
C7 Mn1 C6 111.2(6) . . ?
C8 Mn1 C6 156.6(7) . . ?
C3 Mn1 C6 64.6(6) . . ?
C5 Mn1 C6 39.2(6) . . ?
C2 Mn1 C6 38.6(5) . . ?
C4 Mn1 C6 64.3(6) . . ?
C17 Mn2 C18 94.5(7) . . ?
C17 Mn2 C16 92.3(7) . . ?
C18 Mn2 C16 90.0(7) . . ?
C17 Mn2 C12 89.7(6) . . ?
C18 Mn2 C12 119.5(7) . . ?
C16 Mn2 C12 150.2(6) . . ?
C17 Mn2 C14 154.2(7) . . ?
C18 Mn2 C14 101.0(7) . . ?
C16 Mn2 C14 108.0(6) . . ?
C12 Mn2 C14 64.7(6) . . ?
C17 Mn2 C13 121.5(7) . . ?
C18 Mn2 C13 93.0(7) . . ?
C16 Mn2 C13 145.6(6) . . ?
C12 Mn2 C13 38.7(6) . . ?
C14 Mn2 C13 37.9(6) . . ?
C17 Mn2 C15 128.4(6) . . ?
C18 Mn2 C15 137.0(6) . . ?
C16 Mn2 C15 90.9(6) . . ?
C12 Mn2 C15 65.1(6) . . ?
C14 Mn2 C15 38.8(6) . . ?
C13 Mn2 C15 64.2(6) . . ?
C17 Mn2 C11 93.3(6) . . ?
C18 Mn2 C11 157.6(7) . . ?
C16 Mn2 C11 110.6(6) . . ?
C12 Mn2 C11 39.6(6) . . ?
C14 Mn2 C11 65.1(6) . . ?
C13 Mn2 C11 65.1(6) . . ?
C15 Mn2 C11 38.6(5) . . ?
C1 O1 Cd1 91.3(8) . . ?
C1 O2 Cd1 91.4(8) . . ?
C10 O6 Cd1 104.5(8) . . ?
C10 O7 Cd1 79.4(9) . . ?
C19 N1 C30 119.2(12) . . ?
C19 N1 Cd1 124.0(9) . . ?
C30 N1 Cd1 116.4(9) . . ?
C28 N2 C29 118.4(13) . . ?
C28 N2 Cd1 124.1(10) . . ?
C29 N2 Cd1 117.5(9) . . ?
C31 N3 C42 117.2(11) . . ?
C31 N3 Cd1 124.4(8) . . ?
C42 N3 Cd1 117.8(8) . . ?
C41 N4 C40 117.5(11) . . ?
C41 N4 Cd1 117.6(8) . . ?
C40 N4 Cd1 124.5(9) . . ?
O2 C1 O1 124.1(13) . . ?
O2 C1 C2 118.7(12) . . ?
O1 C1 C2 117.2(12) . . ?
C6 C2 C3 107.5(12) . . ?
C6 C2 C1 127.2(12) . . ?
C3 C2 C1 125.3(12) . . ?
C6 C2 Mn1 71.1(8) . . ?
C3 C2 Mn1 70.5(8) . . ?
C1 C2 Mn1 124.7(9) . . ?
C4 C3 C2 108.2(13) . . ?
C4 C3 Mn1 71.2(9) . . ?
C2 C3 Mn1 70.7(8) . . ?
C4 C3 H3A 125.9 . . ?
C2 C3 H3A 125.9 . . ?
Mn1 C3 H3A 125.9 . . ?
C5 C4 C3 109.2(14) . . ?
C5 C4 Mn1 70.8(9) . . ?
C3 C4 Mn1 70.7(8) . . ?
C5 C4 H4A 125.4 . . ?
C3 C4 H4A 125.4 . . ?
Mn1 C4 H4A 125.4 . . ?
C4 C5 C6 107.8(13) . . ?
C4 C5 Mn1 71.3(9) . . ?
C6 C5 Mn1 70.9(8) . . ?
C4 C5 H5A 126.1 . . ?
C6 C5 H5A 126.1 . . ?
Mn1 C5 H5A 126.1 . . ?
C2 C6 C5 107.3(13) . . ?
C2 C6 Mn1 70.3(8) . . ?
C5 C6 Mn1 69.9(8) . . ?
C2 C6 H6A 126.3 . . ?
C5 C6 H6A 126.3 . . ?
Mn1 C6 H6A 126.3 . . ?
O3 C7 Mn1 178.0(14) . . ?
O4 C8 Mn1 179.1(15) . . ?
O5 C9 Mn1 177.8(16) . . ?
O7 C10 O6 124.8(14) . . ?
O7 C10 C11 120.1(14) . . ?
O6 C10 C11 115.0(12) . . ?
C15 C11 C12 106.6(12) . . ?
C15 C11 C10 128.4(14) . . ?
C12 C11 C10 124.8(13) . . ?
C15 C11 Mn2 70.7(7) . . ?
C12 C11 Mn2 69.6(8) . . ?
C10 C11 Mn2 121.7(10) . . ?
C13 C12 C11 107.6(13) . . ?
C13 C12 Mn2 71.3(9) . . ?
C11 C12 Mn2 70.9(8) . . ?
C13 C12 H12A 126.2 . . ?
C11 C12 H12A 126.2 . . ?
Mn2 C12 H12A 126.2 . . ?
C14 C13 C12 109.0(14) . . ?
C14 C13 Mn2 70.9(9) . . ?
C12 C13 Mn2 70.1(9) . . ?
C14 C13 H13A 125.5 . . ?
C12 C13 H13A 125.5 . . ?
Mn2 C13 H13A 125.5 . . ?
C13 C14 C15 108.3(13) . . ?
C13 C14 Mn2 71.2(9) . . ?
C15 C14 Mn2 70.8(8) . . ?
C13 C14 H14A 125.8 . . ?
C15 C14 H14A 125.8 . . ?
Mn2 C14 H14A 125.8 . . ?
C11 C15 C14 108.5(13) . . ?
C11 C15 Mn2 70.7(7) . . ?
C14 C15 Mn2 70.5(8) . . ?
C11 C15 H15A 125.7 . . ?
C14 C15 H15A 125.7 . . ?
Mn2 C15 H15A 125.7 . . ?
O8 C16 Mn2 177.4(14) . . ?
O9 C17 Mn2 177.7(15) . . ?
O10 C18 Mn2 177.0(15) . . ?
N1 C19 C20 122.2(14) . . ?
N1 C19 H19A 118.9 . . ?
C20 C19 H19A 118.9 . . ?
C21 C20 C19 119.4(13) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C22 119.6(13) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C21 C22 C30 117.1(14) . . ?
C21 C22 C23 124.1(14) . . ?
C30 C22 C23 118.7(14) . . ?
C24 C23 C22 122.3(15) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
C23 C24 C25 122.1(15) . . ?
C23 C24 H24A 119 . . ?
C25 C24 H24A 119 . . ?
C26 C25 C29 117.5(13) . . ?
C26 C25 C24 124.2(14) . . ?
C29 C25 C24 118.3(13) . . ?
C27 C26 C25 119.7(14) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 118.6(14) . . ?
C26 C27 H27A 120.7 . . ?
C28 C27 H27A 120.7 . . ?
N2 C28 C27 124.0(14) . . ?
N2 C28 H28A 118 . . ?
C27 C28 H28A 118 . . ?
N2 C29 C25 121.8(13) . . ?
N2 C29 C30 118.7(13) . . ?
C25 C29 C30 119.4(12) . . ?
N1 C30 C22 122.3(13) . . ?
N1 C30 C29 118.6(12) . . ?
C22 C30 C29 119.0(13) . . ?
N3 C31 C32 122.7(12) . . ?
N3 C31 H31A 118.7 . . ?
C32 C31 H31A 118.7 . . ?
C33 C32 C31 118.0(13) . . ?
C33 C32 H32A 121 . . ?
C31 C32 H32A 121 . . ?
C32 C33 C34 121.2(14) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
C42 C34 C33 118.3(13) . . ?
C42 C34 C35 119.6(13) . . ?
C33 C34 C35 122.0(13) . . ?
C36 C35 C34 120.5(13) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C37 120.3(13) . . ?
C35 C36 H36A 119.8 . . ?
C37 C36 H36A 119.8 . . ?
C38 C37 C36 122.5(13) . . ?
C38 C37 C41 116.8(13) . . ?
C36 C37 C41 120.7(12) . . ?
C39 C38 C37 120.2(13) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C38 C39 C40 118.6(13) . . ?
C38 C39 H39A 120.7 . . ?
C40 C39 H39A 120.7 . . ?
N4 C40 C39 124.1(13) . . ?
N4 C40 H40A 118 . . ?
C39 C40 H40A 118 . . ?
N4 C41 C37 122.8(12) . . ?
N4 C41 C42 120.1(12) . . ?
C37 C41 C42 117.0(13) . . ?
C34 C42 N3 122.5(12) . . ?
C34 C42 C41 121.6(13) . . ?
N3 C42 C41 115.8(13) . . ?
N101 C101 C102 177(2) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?

