# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 2520103'
loop_
_audit_author_name
_audit_author_address
'XuDong Liu'
;School of Chemistry, Dalian University of Technology
China
;
_audit_update_record             
;
2026-01-04 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_audit_creation_date             2025-07-01
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H24 Cd Cl Mn N4 O8, 1.6[H2O]'
_chemical_formula_sum            'C48 H27.20 Cd Cl Mn N4 O9.60'
_chemical_formula_weight         1016.33
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.1061 3.6794 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0162 2.2332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.0074(7)
_cell_length_b                   17.0074(7)
_cell_length_c                   17.4421(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5045.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.65
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.541
_shelx_estimated_absorpt_T_min   0.287
_exptl_absorpt_coefficient_mu    4.373
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            89853
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.730
_diffrn_reflns_theta_min         3.157
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4946
_reflns_number_total             5813
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5813
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1544P)²+3.8278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2448
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(3)
 0.45(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C02A-C02V = C02V-C03A
 1.4 with sigma of 0.02
 C02V-C03A = C03A-C02Q
 1.4 with sigma of 0.02
 C2-C02A
 1.5 with sigma of 0.02
 C016-C01Q
 1.3 with sigma of 0.02
 C02A-C2
 1.4 with sigma of 0.02
 C02A-C03A
 2.425 with sigma of 0.04
 C02V-C02Q
 2.425 with sigma of 0.04
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, O013
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: Cl2(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C015(H015), C01E(H01E), C01N(H01N), C01R(H01R), C021(H021),
 C022(H022), C02U(H02U), C02V(H02V), C02X(H02X), C031(H031), C03A(H03A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.88718(3) 0.11282(3) 0.750000 0.0875(4) Uani 1 2 d S TU P . .
Mn04 Mn 0.38477(5) 0.61523(5) 0.750000 0.0473(4) Uani 1 2 d S TU P . .
Cl2 Cl 0.3811(3) 0.6072(3) 0.8703(3) 0.0864(12) Uani 0.5 1 d . U P . .
O00G O -0.0068(3) 1.0422(3) 0.8097(3) 0.0692(15) Uani 1 1 d . U . . .
O013 O 0.7985(4) 0.2055(5) 0.6909(5) 0.096(2) Uani 1 1 d . U . . .
O02J O -0.0265(7) 0.2028(5) 0.6810(6) 0.128(3) Uani 1 1 d . U . . .
O02N O -0.0338(6) 0.2191(6) 0.7909(7) 0.132(3) Uani 1 1 d . U . . .
N00C N 0.2649(3) 0.6163(3) 0.7468(3) 0.0508(12) Uani 1 1 d . U . . .
N00J N 0.3837(3) 0.4962(3) 0.7414(3) 0.0516(12) Uani 1 1 d . U . . .
C00F C 0.0634(4) 0.9366(4) 0.750000 0.0520(19) Uani 1 2 d S TU P . .
C00H C 0.1777(3) 0.8223(3) 0.750000 0.0444(16) Uani 1 2 d S TU P . .
C00P C 0.1769(5) 0.4104(4) 0.7324(5) 0.0667(19) Uani 1 1 d . U . . .
C2 C 0.7714(5) 0.2286(5) 0.750000 0.076(3) Uani 1 2 d DS TU P . .
C00V C 0.1493(6) 0.8508(6) 0.6826(5) 0.071(2) Uani 1 1 d . U . . .
H00V H 0.169668 0.832329 0.635240 0.085 Uiso 1 1 calc R U . . .
C00Z C 0.2402(4) 0.4716(3) 0.7368(4) 0.0539(14) Uani 1 1 d . U . . .
C011 C 0.5294(4) 0.4706(4) 0.750000 0.065(2) Uani 1 2 d S TU P . .
C012 C 0.2176(4) 0.6807(4) 0.7500(4) 0.0521(14) Uani 1 1 d . U . . .
C015 C 0.0906(5) 0.9068(6) 0.6836(5) 0.068(2) Uani 1 1 d . U . . .
H015 H 0.068975 0.924716 0.636473 0.082 Uiso 1 1 calc R U . . .
C016 C -0.0063(6) 0.2346(6) 0.7343(7) 0.090(3) Uani 1 1 d D U . . .
C019 C 0.3193(4) 0.4484(4) 0.7319(4) 0.0532(14) Uani 1 1 d . U . . .
C01E C 0.1364(4) 0.5753(4) 0.7525(6) 0.067(2) Uani 1 1 d . U . . .
H01E H 0.091755 0.542040 0.757191 0.080 Uiso 1 1 calc R U . . .
C01K C 0.4503(4) 0.4485(4) 0.7382(4) 0.0541(14) Uani 1 1 d . U . . .
C01N C 0.4254(5) 0.3674(4) 0.7244(5) 0.0635(18) Uani 1 1 d . U . . .
H01N H 0.458440 0.322887 0.717983 0.076 Uiso 1 1 calc R U . . .
C01Q C 0.0585(5) 0.2988(5) 0.7299(7) 0.088(3) Uani 1 1 d D U . . .
C01R C 0.1352(4) 0.6547(4) 0.7506(5) 0.0639(17) Uani 1 1 d . U . . .
H01R H 0.089928 0.687369 0.749840 0.077 Uiso 1 1 calc R U . . .
C021 C 0.3467(5) 0.3684(4) 0.7227(5) 0.0614(17) Uani 1 1 d . U . . .
H021 H 0.313922 0.323641 0.716355 0.074 Uiso 1 1 calc R U . . .
C022 C 0.1475(8) 0.3865(9) 0.6651(7) 0.121(5) Uani 1 1 d . U . . .
H022 H 0.162637 0.410184 0.617989 0.145 Uiso 1 1 calc R U . . .
C02A C 0.7079(5) 0.2921(5) 0.750000 0.088(4) Uani 1 2 d DS TU P . .
C02B C 0.2157(4) 0.5501(4) 0.7463(6) 0.0627(18) Uani 1 1 d . U . . .
C02P C 0.2418(4) 0.7582(4) 0.750000 0.0523(19) Uani 1 2 d S TU P . .
C02Q C 0.5897(4) 0.4103(4) 0.750000 0.074(3) Uani 1 2 d DS TU P . .
C02R C 0.0004(4) 0.9996(4) 0.750000 0.0553(19) Uani 1 2 d S TU P . .
C02U C 0.0921(9) 0.3234(10) 0.6682(7) 0.125(5) Uani 1 1 d . U . . .
H02U H 0.079076 0.297906 0.621423 0.150 Uiso 1 1 calc R U . . .
C02V C 0.6745(7) 0.3172(7) 0.6850(6) 0.095(3) Uani 1 1 d D U . . .
H02V H 0.691070 0.295536 0.637463 0.115 Uiso 1 1 calc R U . . .
C02X C 0.1515(9) 0.3779(9) 0.7990(8) 0.120(5) Uani 1 1 d . U . . .
H02X H 0.174034 0.392498 0.846737 0.144 Uiso 1 1 calc R U . . .
C031 C 0.0910(10) 0.3221(10) 0.7954(9) 0.128(6) Uani 1 1 d . U . . .
H031 H 0.072236 0.299954 0.841918 0.153 Uiso 1 1 calc R U . . .
C03A C 0.6163(6) 0.3742(6) 0.6856(6) 0.081(2) Uani 1 1 d D U . . .
H03A H 0.593653 0.388964 0.637974 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O00G 2.404(5) 1_645 ?
Cd1 O00G 2.404(5) 8_756 ?
Cd1 O013 2.413(6) . ?
Cd1 O013 2.413(6) 8_666 ?
Cd1 O02J 2.438(10) 8_656 ?
Cd1 O02J 2.438(10) 1_655 ?
Cd1 O02N 2.363(9) 8_656 ?
Cd1 O02N 2.363(9) 1_655 ?
Cd1 C02R 2.723(11) 1_645 ?
Mn04 Cl2 2.103(5) . ?
Mn04 Cl2 2.103(5) 8_666 ?
Mn04 N00C 2.040(5) . ?
Mn04 N00C 2.040(5) 8_666 ?
Mn04 N00J 2.030(5) . ?
Mn04 N00J 2.030(5) 8_666 ?
O00G C02R 1.275(7) . ?
O013 C2 1.196(9) . ?
O02J C016 1.130(12) . ?
O02N C016 1.125(14) . ?
N00C C012 1.361(7) . ?
N00C C02B 1.402(9) . ?
N00J C019 1.374(9) . ?
N00J C01K 1.394(9) . ?
C00F C015 1.347(9) 8_666 ?
C00F C015 1.347(9) . ?
C00F C02R 1.515(14) . ?
C00H C00V 1.360(9) . ?
C00H C00V 1.360(9) 8_666 ?
C00H C02P 1.542(11) . ?
C00P C00Z 1.498(10) . ?
C00P C022 1.340(13) . ?
C00P C02X 1.357(15) . ?
C2 C02A 1.525(13) . ?
C00V H00V 0.9500 . ?
C00V C015 1.379(10) . ?
C00Z C019 1.404(10) . ?
C00Z C02B 1.409(9) . ?
C011 C01K 1.412(8) . ?
C011 C01K 1.412(8) 8_666 ?
C011 C02Q 1.448(15) . ?
C012 C01R 1.469(10) . ?
C012 C02P 1.381(7) . ?
C015 H015 0.9500 . ?
C016 C01Q 1.553(13) . ?
C019 C021 1.447(9) . ?
C01E H01E 0.9500 . ?
C01E C01R 1.351(10) . ?
C01E C02B 1.419(9) . ?
C01K C01N 1.463(9) . ?
C01N H01N 0.9500 . ?
C01N C021 1.339(11) . ?
C01Q C02U 1.289(16) . ?
C01Q C031 1.329(17) . ?
C01R H01R 0.9500 . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C02U 1.429(15) . ?
C02A C02V 1.338(11) 8_666 ?
C02A C02V 1.338(11) . ?
C02Q C03A 1.358(11) . ?
C02Q C03A 1.358(11) 8_666 ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
C02V C03A 1.386(10) . ?
C02X H02X 0.9500 . ?
C02X C031 1.400(15) . ?
C031 H031 0.9500 . ?
C03A H03A 0.9500 . ?

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
O00G Cd1 O00G 55.8(2) 1_645 8_756 ?
O00G Cd1 O013 168.6(2) 8_756 8_666 ?
O00G Cd1 O013 128.1(2) 8_756 . ?
O00G Cd1 O013 128.1(2) 1_645 8_666 ?
O00G Cd1 O013 168.6(2) 1_645 . ?
O00G Cd1 O02J 87.5(3) 1_645 8_656 ?
O00G Cd1 O02J 94.4(3) 1_645 1_655 ?
O00G Cd1 O02J 94.4(3) 8_756 8_656 ?
O00G Cd1 O02J 87.5(3) 8_756 1_655 ?
O00G Cd1 C02R 27.92(12) 8_756 1_645 ?
O00G Cd1 C02R 27.92(12) 1_645 1_645 ?
O013 Cd1 O013 50.6(4) 8_666 . ?
O013 Cd1 O02J 102.2(4) 8_666 1_655 ?
O013 Cd1 O02J 75.8(3) 8_666 8_656 ?
O013 Cd1 O02J 102.2(4) . 8_656 ?
O013 Cd1 O02J 75.8(3) . 1_655 ?
O013 Cd1 C02R 154.69(19) 8_666 1_645 ?
O013 Cd1 C02R 154.69(19) . 1_645 ?
O02J Cd1 O02J 177.9(6) 8_656 1_655 ?
O02J Cd1 C02R 91.0(3) 8_656 1_645 ?
O02J Cd1 C02R 91.0(3) 1_655 1_645 ?
O02N Cd1 O00G 114.9(3) 1_655 8_756 ?
O02N Cd1 O00G 79.9(3) 8_656 8_756 ?
O02N Cd1 O00G 79.9(3) 1_655 1_645 ?
O02N Cd1 O00G 114.9(3) 8_656 1_645 ?
O02N Cd1 O013 76.4(3) 1_655 8_666 ?
O02N Cd1 O013 89.1(4) 1_655 . ?
O02N Cd1 O013 76.4(3) 8_656 . ?
O02N Cd1 O013 89.1(4) 8_656 8_666 ?
O02N Cd1 O02J 47.7(4) 1_655 1_655 ?
O02N Cd1 O02J 47.7(4) 8_656 8_656 ?
O02N Cd1 O02J 131.9(4) 1_655 8_656 ?
O02N Cd1 O02J 131.9(4) 8_656 1_655 ?
O02N Cd1 O02N 164.1(6) 8_656 1_655 ?
O02N Cd1 C02R 98.0(3) 8_656 1_645 ?
O02N Cd1 C02R 98.0(3) 1_655 1_645 ?
Cl2 Mn04 Cl2 177.1(3) . 8_666 ?
N00C Mn04 Cl2 92.1(2) . 8_666 ?
N00C Mn04 Cl2 89.9(2) 8_666 8_666 ?
N00C Mn04 Cl2 92.1(2) 8_666 . ?
N00C Mn04 Cl2 89.9(2) . . ?
N00C Mn04 N00C 89.1(3) 8_666 . ?
N00J Mn04 Cl2 90.5(2) . . ?
N00J Mn04 Cl2 87.5(2) . 8_666 ?
N00J Mn04 Cl2 90.5(2) 8_666 8_666 ?
N00J Mn04 Cl2 87.5(2) 8_666 . ?
N00J Mn04 N00C 89.9(2) . . ?
N00J Mn04 N00C 177.1(2) . 8_666 ?
N00J Mn04 N00C 89.9(2) 8_666 8_666 ?
N00J Mn04 N00C 177.1(2) 8_666 . ?
N00J Mn04 N00J 91.3(3) . 8_666 ?
C02R O00G Cd1 90.1(5) . 1_465 ?
C2 O013 Cd1 95.1(7) . . ?
C016 O02J Cd1 94.4(9) . 1_455 ?
C016 O02N Cd1 98.7(9) . 1_455 ?
C012 N00C Mn04 126.6(4) . . ?
C012 N00C C02B 107.1(5) . . ?
C02B N00C Mn04 126.1(4) . . ?
C019 N00J Mn04 127.3(4) . . ?
C019 N00J C01K 107.4(5) . . ?
C01K N00J Mn04 125.2(4) . . ?
C015 C00F C015 118.8(9) 8_666 . ?
C015 C00F C02R 120.6(4) . . ?
C015 C00F C02R 120.6(4) 8_666 . ?
C00V C00H C00V 119.5(8) . 8_666 ?
C00V C00H C02P 120.2(4) 8_666 . ?
C00V C00H C02P 120.2(4) . . ?
C022 C00P C00Z 121.5(8) . . ?
C022 C00P C02X 120.5(9) . . ?
C02X C00P C00Z 118.0(8) . . ?
O013 C2 O013 119.2(11) 8_666 . ?
O013 C2 C02A 120.4(6) 8_666 . ?
O013 C2 C02A 120.4(6) . . ?
C00H C00V H00V 120.2 . . ?
C00H C00V C015 119.5(7) . . ?
C015 C00V H00V 120.2 . . ?
C019 C00Z C00P 119.4(6) . . ?
C019 C00Z C02B 123.8(6) . . ?
C02B C00Z C00P 116.8(7) . . ?
C01K C011 C01K 121.8(9) . 8_666 ?
C01K C011 C02Q 119.1(5) 8_666 . ?
C01K C011 C02Q 119.1(5) . . ?
N00C C012 C01R 108.7(5) . . ?
N00C C012 C02P 126.3(6) . . ?
C02P C012 C01R 124.9(6) . . ?
C00F C015 C00V 121.2(7) . . ?
C00F C015 H015 119.4 . . ?
C00V C015 H015 119.4 . . ?
O02J C016 C01Q 120.8(12) . . ?
O02N C016 O02J 119.0(13) . . ?
O02N C016 C01Q 120.2(10) . . ?
N00J C019 C00Z 126.2(6) . . ?
N00J C019 C021 108.2(6) . . ?
C00Z C019 C021 125.3(6) . . ?
C01R C01E H01E 125.9 . . ?
C01R C01E C02B 108.3(6) . . ?
C02B C01E H01E 125.9 . . ?
N00J C01K C011 127.8(7) . . ?
N00J C01K C01N 108.7(6) . . ?
C011 C01K C01N 123.4(7) . . ?
C01K C01N H01N 126.8 . . ?
C021 C01N C01K 106.3(7) . . ?
C021 C01N H01N 126.8 . . ?
C02U C01Q C016 125.8(10) . . ?
C02U C01Q C031 115.9(9) . . ?
C031 C01Q C016 117.5(11) . . ?
C012 C01R H01R 126.6 . . ?
C01E C01R C012 106.7(6) . . ?
C01E C01R H01R 126.6 . . ?
C019 C021 H021 125.3 . . ?
C01N C021 C019 109.3(7) . . ?
C01N C021 H021 125.3 . . ?
C00P C022 H022 121.9 . . ?
C00P C022 C02U 116.2(11) . . ?
C02U C022 H022 121.9 . . ?
C02V C02A C2 121.7(6) 8_666 . ?
C02V C02A C2 121.7(6) . . ?
C02V C02A C02V 116.5(11) 8_666 . ?
N00C C02B C00Z 125.8(6) . . ?
N00C C02B C01E 108.9(6) . . ?
C00Z C02B C01E 125.2(7) . . ?
C012 C02P C00H 117.6(4) 8_666 . ?
C012 C02P C00H 117.6(4) . . ?
C012 C02P C012 124.7(8) . 8_666 ?
C03A C02Q C011 123.8(5) 8_666 . ?
C03A C02Q C011 123.8(5) . . ?
C03A C02Q C03A 112.4(11) 8_666 . ?
O00G C02R Cd1 62.0(5) . 1_465 ?
O00G C02R Cd1 62.0(5) 8_666 1_465 ?
O00G C02R O00G 124.0(10) . 8_666 ?
O00G C02R C00F 118.0(5) 8_666 . ?
O00G C02R C00F 118.0(5) . . ?
C00F C02R Cd1 180.0(6) . 1_465 ?
C01Q C02U C022 124.6(10) . . ?
C01Q C02U H02U 117.7 . . ?
C022 C02U H02U 117.7 . . ?
C02A C02V H02V 119.3 . . ?
C02A C02V C03A 121.4(10) . . ?
C03A C02V H02V 119.3 . . ?
C00P C02X H02X 120.9 . . ?
C00P C02X C031 118.2(11) . . ?
C031 C02X H02X 120.9 . . ?
C01Q C031 C02X 123.1(12) . . ?
C01Q C031 H031 118.4 . . ?
C02X C031 H031 118.4 . . ?
C02Q C03A C02V 124.2(10) . . ?
C02Q C03A H03A 117.9 . . ?
C02V C03A H03A 117.9 . . ?

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
Cd1 O00G C02R O00G 0.002(4) 1_465 . . 8_666 ?
Cd1 O00G C02R C00F 180.000(2) 1_465 . . . ?
Cd1 O013 C2 O013 -0.002(3) . . . 8_666 ?
Cd1 O013 C2 C02A 180.000(3) . . . . ?
Cd1 O02J C016 O02N -4.9(13) 1_455 . . . ?
Cd1 O02J C016 C01Q 174.9(8) 1_455 . . . ?
Cd1 O02N C016 O02J 5.1(14) 1_455 . . . ?
Cd1 O02N C016 C01Q -174.7(8) 1_455 . . . ?
Mn04 N00C C012 C01R -176.7(5) . . . . ?
Mn04 N00C C012 C02P 5.4(11) . . . . ?
Mn04 N00C C02B C00Z -9.7(13) . . . . ?
Mn04 N00C C02B C01E 173.6(6) . . . . ?
Mn04 N00J C019 C00Z -9.4(10) . . . . ?
Mn04 N00J C019 C021 175.6(5) . . . . ?
Mn04 N00J C01K C011 9.0(10) . . . . ?
Mn04 N00J C01K C01N -174.3(5) . . . . ?
O013 C2 C02A C02V 7.7(9) 8_666 . . 8_666 ?
O013 C2 C02A C02V -172.3(9) 8_666 . . . ?
O013 C2 C02A C02V -172.3(9) . . . 8_666 ?
O013 C2 C02A C02V 7.7(9) . . . . ?
O02J C016 C01Q C02U 3(2) . . . . ?
O02J C016 C01Q C031 -166.4(15) . . . . ?
O02N C016 C01Q C02U -177.4(16) . . . . ?
O02N C016 C01Q C031 13.4(19) . . . . ?
N00C C012 C01R C01E 3.7(11) . . . . ?
N00C C012 C02P C00H 177.1(6) . . . . ?
N00C C012 C02P C012 -2.9(6) . . . 8_666 ?
N00J C019 C021 C01N -1.6(9) . . . . ?
N00J C01K C01N C021 -2.1(9) . . . . ?
C00H C00V C015 C00F 3.2(16) . . . . ?
C00P C00Z C019 N00J -174.1(7) . . . . ?
C00P C00Z C019 C021 0.1(11) . . . . ?
C00P C00Z C02B N00C -175.8(8) . . . . ?
C00P C00Z C02B C01E 0.5(14) . . . . ?
C00P C022 C02U C01Q 13(3) . . . . ?
C00P C02X C031 C01Q 1(3) . . . . ?
C2 C02A C02V C03A 179.3(9) . . . . ?
C00V C00H C00V C015 -1.5(8) 8_666 . . . ?
C00V C00H C02P C012 -90.1(7) 8_666 . . 8_666 ?
C00V C00H C02P C012 89.9(7) . . . 8_666 ?
C00V C00H C02P C012 89.9(7) 8_666 . . . ?
C00V C00H C02P C012 -90.1(7) . . . . ?
C00Z C00P C022 C02U 175.1(12) . . . . ?
C00Z C00P C02X C031 178.4(13) . . . . ?
C00Z C019 C021 C01N -176.7(7) . . . . ?
C011 C01K C01N C021 174.7(6) . . . . ?
C011 C02Q C03A C02V 179.2(9) . . . . ?
C012 N00C C02B C00Z 174.3(9) . . . . ?
C012 N00C C02B C01E -2.5(9) . . . . ?
C015 C00F C015 C00V -1.6(8) 8_666 . . . ?
C015 C00F C02R O00G 20.7(6) 8_666 . . . ?
C015 C00F C02R O00G -159.3(6) 8_666 . . 8_666 ?
C015 C00F C02R O00G -159.3(6) . . . . ?
C015 C00F C02R O00G 20.7(6) . . . 8_666 ?
C016 C01Q C02U C022 175.2(14) . . . . ?
C016 C01Q C031 C02X 178.2(15) . . . . ?
C019 N00J C01K C011 -175.5(6) . . . . ?
C019 N00J C01K C01N 1.2(8) . . . . ?
C019 C00Z C02B N00C 4.7(14) . . . . ?
C019 C00Z C02B C01E -179.0(9) . . . . ?
C01K N00J C019 C00Z 175.2(7) . . . . ?
C01K N00J C019 C021 0.1(8) . . . . ?
C01K C011 C01K N00J -4.9(5) 8_666 . . . ?
C01K C011 C01K C01N 178.9(8) 8_666 . . . ?
C01K C011 C02Q C03A -105.4(7) 8_666 . . . ?
C01K C011 C02Q C03A 74.6(7) . . . . ?
C01K C011 C02Q C03A -105.4(7) . . . 8_666 ?
C01K C011 C02Q C03A 74.6(7) 8_666 . . 8_666 ?
C01K C01N C021 C019 2.2(9) . . . . ?
C01R C012 C02P C00H -0.5(9) . . . . ?
C01R C012 C02P C012 179.5(9) . . . 8_666 ?
C01R C01E C02B N00C 4.9(12) . . . . ?
C01R C01E C02B C00Z -171.9(9) . . . . ?
C022 C00P C00Z C019 -87.2(13) . . . . ?
C022 C00P C00Z C02B 93.3(13) . . . . ?
C022 C00P C02X C031 -3(2) . . . . ?
C02A C02V C03A C02Q 1.6(19) . . . . ?
C02B N00C C012 C01R -0.7(8) . . . . ?
C02B N00C C012 C02P -178.6(8) . . . . ?
C02B C00Z C019 N00J 5.4(12) . . . . ?
C02B C00Z C019 C021 179.6(8) . . . . ?
C02B C01E C01R C012 -5.1(12) . . . . ?
C02P C00H C00V C015 178.5(8) . . . . ?
C02P C012 C01R C01E -178.4(7) . . . . ?
C02Q C011 C01K N00J 175.1(5) . . . . ?
C02Q C011 C01K C01N -1.1(8) . . . . ?
C02R C00F C015 C00V 178.4(8) . . . . ?
C02U C01Q C031 C02X 8(2) . . . . ?
C02V C02A C02V C03A -0.7(9) 8_666 . . . ?
C02X C00P C00Z C019 91.0(13) . . . . ?
C02X C00P C00Z C02B -88.6(13) . . . . ?
C02X C00P C022 C02U -3(2) . . . . ?
C031 C01Q C02U C022 -15(2) . . . . ?
C03A C02Q C03A C02V -0.8(9) 8_666 . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 62 electrons were 
found in a volume of 1776Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.6[H2O] per Asymmetric Unit 
which account for 64 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.566 888.4 31.4 '3.2 H2O'
2 0.500 0.000 -0.583 888.4 31.4 '3.2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(3)
2 0.45(3)

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2525830'
loop_
_audit_author_name
_audit_author_address
'XuDong Liu'
;Dalian University of Technology
China
;
_audit_update_record             
;
2026-01-26 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_audit_creation_date             2025-05-06
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H60 Cd2 Fe2 N8 O20'
_chemical_formula_sum            'C100 H60 Cd2 Fe2 N8 O20'
_chemical_formula_weight         2030.06
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.1061 3.6794 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.0110(6)
_cell_length_b                   17.0110(6)
_cell_length_c                   17.3513(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5021.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.57
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.275
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5262
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1404 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.6998.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71761
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.663
_diffrn_reflns_theta_min         4.978
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2492217
_diffrn_source_voltage           69.81
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                5235
_reflns_number_total             5567
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.201
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5567
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.1070
_refine_ls_restrained_S_all      8.226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1555P)²+13.3827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2857
_refine_ls_wR_factor_ref         0.2938
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(4)
 0.49(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C00R-C00X = C00X-C00S
 1.45 with sigma of 0.02
 C00R-C00Y
 1.45 with sigma of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00E(H00E), C00J(H00J), C00L(H00L), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C011(H011), C00U(H00U), C00Z(H00Z), C010(H010), C00V(H00V)
4.b Fitted hexagon refined as free rotating group:
 C00S(C011,C00U,C00H,C00Z,C010)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cd01 Cd 0.61335(4) -0.61335(4) -0.250000 0.0789(7) Uani 1 2 d S T P . .
Fe Fe 0.11600(7) -1.11600(7) -0.250000 0.0405(6) Uani 1 2 d S T P . .
O003 O 0.1115(4) -1.1161(4) -0.1285(3) 0.0534(15) Uani 1 1 d . . . . .
O00A O -0.2907(7) -0.7017(6) -0.3069(9) 0.109(4) Uani 1 1 d . . . . .
O00T O 0.5201(10) -0.6998(8) -0.1810(7) 0.118(4) Uani 1 1 d . . . . .
O00W O 0.5342(8) -0.7177(8) -0.2984(10) 0.118(5) Uani 1 1 d . . . . .
N004 N 0.1163(4) -0.9973(4) -0.2419(4) 0.0439(15) Uani 1 1 d . . . . .
N006 N 0.2360(4) -1.1158(4) -0.2490(4) 0.0428(15) Uani 1 1 d . . . . .
C007 C 0.1802(6) -0.9491(5) -0.2334(5) 0.0454(19) Uani 1 1 d . . . . .
C008 C 0.1548(5) -0.8689(5) -0.2206(6) 0.051(2) Uani 1 1 d . . . . .
H008 H 0.187593 -0.824700 -0.211354 0.061 Uiso 1 1 calc R U . . .
C3 C 0.1190(12) -1.1754(9) -0.0777(9) 0.093(4) Uani 1 1 d . . . . .
H3A H 0.075714 -1.212694 -0.084692 0.140 Uiso 1 1 calc R U . . .
H3B H 0.117630 -1.154324 -0.025166 0.140 Uiso 1 1 calc R U . . .
H3C H 0.169195 -1.202257 -0.086343 0.140 Uiso 1 1 calc R U . . .
C009 C 0.0503(5) -0.9480(5) -0.2387(5) 0.0454(18) Uani 1 1 d . . . . .
C00B C -0.0271(5) -0.9729(5) -0.250000 0.051(3) Uani 1 2 d S T P . .
C00C C 0.5004(6) -1.5004(6) -0.250000 0.050(3) Uani 1 2 d S T P . .
C00D C 0.2589(5) -0.9736(5) -0.2389(5) 0.0473(19) Uani 1 1 d . . . . .
C00E C 0.3478(9) -1.3556(8) -0.3176(6) 0.074(3) Uani 1 1 d . . . . .
H00E H 0.327319 -1.337171 -0.365272 0.089 Uiso 1 1 calc R U . . .
C00F C 0.4378(5) -1.4378(5) -0.250000 0.044(2) Uani 1 2 d S T P . .
C00G C 0.2841(5) -1.1799(5) -0.2527(6) 0.0452(18) Uani 1 1 d . . . . .
C00I C -0.0903(5) -0.9097(5) -0.250000 0.056(3) Uani 1 2 d S T P . .
C00J C 0.0749(6) -0.8691(5) -0.2245(6) 0.053(2) Uani 1 1 d . . . . .
H00J H 0.041475 -0.824739 -0.218817 0.063 Uiso 1 1 calc R U . . .
C00K C 0.2829(5) -1.0502(5) -0.2483(7) 0.052(2) Uani 1 1 d . . . . .
C00L C 0.4022(8) -1.4146(8) -0.3177(6) 0.068(3) Uani 1 1 d . . . . .
H00L H 0.415550 -1.439899 -0.364690 0.081 Uiso 1 1 calc R U . . .
C00M C 0.2592(4) -1.2592(4) -0.250000 0.041(2) Uani 1 2 d S T P . .
C00N C 0.3222(5) -1.3222(5) -0.250000 0.047(2) Uani 1 2 d S T P . .
C00O C 0.3643(5) -1.0758(6) -0.2544(8) 0.063(3) Uani 1 1 d . . . . .
H00O H 0.409200 -1.042696 -0.256507 0.076 Uiso 1 1 calc R U . . .
C00P C -0.1139(8) -0.8742(8) -0.1834(8) 0.077(3) Uani 1 1 d . . . . .
H00P H -0.090253 -0.888713 -0.135859 0.092 Uiso 1 1 calc R U . . .
C00Q C 0.3645(6) -1.1546(6) -0.2564(7) 0.062(2) Uani 1 1 d . . . . .
H00Q H 0.409528 -1.187503 -0.259740 0.075 Uiso 1 1 calc R U . . .
C00R C -0.2648(8) -0.7352(8) -0.250000 0.091(7) Uani 1 2 d DS T P . .
C00S C 0.4401(5) -0.7993(5) -0.2313(6) 0.085(4) Uani 1 1 d DG . . . .
C011 C 0.4115(8) -0.8252(8) -0.3019(5) 0.128(9) Uani 1 1 d G . . . .
H011 H 0.432337 -0.804412 -0.348403 0.153 Uiso 1 1 calc R U . . .
C00U C 0.3523(8) -0.8814(8) -0.3044(4) 0.129(9) Uani 1 1 d G . . . .
H00U H 0.332672 -0.899123 -0.352650 0.154 Uiso 1 1 calc R U . . .
C00H C 0.3217(5) -0.9118(5) -0.2363(5) 0.059(2) Uani 1 1 d G . . . .
C00Z C 0.3504(7) -0.8859(8) -0.1657(4) 0.114(7) Uani 1 1 d G . . . .
H00Z H 0.329505 -0.906683 -0.119204 0.137 Uiso 1 1 calc R U . . .
C010 C 0.4096(7) -0.8297(9) -0.1632(5) 0.144(11) Uani 1 1 d G . . . .
H010 H 0.429171 -0.811972 -0.114956 0.173 Uiso 1 1 calc R U . . .
C00V C -0.1727(8) -0.8163(10) -0.1845(7) 0.077(4) Uani 1 1 d . . . . .
H00V H -0.189139 -0.792480 -0.137646 0.092 Uiso 1 1 calc R U . . .
C00X C 0.4953(9) -0.7331(8) -0.2388(7) 0.077(4) Uani 1 1 d D . . . .
C00Y C -0.2052(7) -0.7948(7) -0.250000 0.076(5) Uani 1 2 d DS T P . .
O13 O 0.5439(4) -1.5072(4) -0.1917(4) 0.0605(19) 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
Cd01 O00A 2.428(10) 8_544 ?
Cd01 O00A 2.428(10) 1_655 ?
Cd01 O00T 2.473(13) 8_554 ?
Cd01 O00T 2.473(13) . ?
Cd01 O00W 2.380(12) . ?
Cd01 O00W 2.380(12) 8_554 ?
Cd01 C00C 2.716(14) 1_565 ?
Cd01 O13 2.383(7) 1_565 ?
Cd01 O13 2.383(7) 8_454 ?
Fe O003 2.110(6) 8_444 ?
Fe O003 2.110(6) . ?
Fe N004 2.024(7) . ?
Fe N004 2.024(7) 8_444 ?
Fe N006 2.041(7) 8_444 ?
Fe N006 2.041(7) . ?
O003 C3 1.345(16) . ?
O00A C00R 1.223(16) . ?
O00T C00X 1.225(16) . ?
O00W C00X 1.256(19) . ?
N004 C007 1.369(12) . ?
N004 C009 1.404(12) . ?
N006 C00G 1.366(10) . ?
N006 C00K 1.372(11) . ?
C007 C008 1.449(11) . ?
C007 C00D 1.405(13) . ?
C008 H008 0.9500 . ?
C008 C00J 1.362(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C009 C00B 1.397(10) . ?
C009 C00J 1.426(12) . ?
C00B C00I 1.520(18) . ?
C00C C00F 1.507(17) . ?
C00C O13 1.258(10) 8_444 ?
C00C O13 1.258(10) . ?
C00D C00K 1.375(12) . ?
C00D C00H 1.499(10) . ?
C00E H00E 0.9500 . ?
C00E C00L 1.365(14) . ?
C00E C00N 1.375(12) . ?
C00F C00L 1.379(12) . ?
C00F C00L 1.379(12) 8_444 ?
C00G C00M 1.415(10) . ?
C00G C00Q 1.436(13) . ?
C00I C00P 1.365(15) 8_444 ?
C00I C00P 1.365(15) . ?
C00J H00J 0.9500 . ?
C00K C00O 1.456(12) . ?
C00L H00L 0.9500 . ?
C00M C00N 1.515(15) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.340(15) . ?
C00P H00P 0.9500 . ?
C00P C00V 1.404(16) . ?
C00Q H00Q 0.9500 . ?
C00R C00Y 1.43(2) . ?
C00S C011 1.3900 . ?
C00S C010 1.3900 . ?
C00S C00X 1.472(16) . ?
C011 H011 0.9500 . ?
C011 C00U 1.3900 . ?
C00U H00U 0.9500 . ?
C00U C00H 1.3900 . ?
C00H C00Z 1.3900 . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.3900 . ?
C010 H010 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C00Y 1.316(15) . ?

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
O00A Cd01 O00A 48.2(7) 1_655 8_544 ?
O00A Cd01 O00T 78.5(5) 1_655 8_554 ?
O00A Cd01 O00T 105.1(6) 8_544 8_554 ?
O00A Cd01 O00T 105.1(6) 1_655 . ?
O00A Cd01 O00T 78.5(5) 8_544 . ?
O00A Cd01 C00C 155.9(4) 1_655 1_565 ?
O00A Cd01 C00C 155.9(4) 8_544 1_565 ?
O00T Cd01 O00T 176.2(9) . 8_554 ?
O00T Cd01 C00C 88.1(4) 8_554 1_565 ?
O00T Cd01 C00C 88.1(4) . 1_565 ?
O00W Cd01 O00A 77.0(4) . 1_655 ?
O00W Cd01 O00A 89.6(5) 8_554 1_655 ?
O00W Cd01 O00A 89.5(5) . 8_544 ?
O00W Cd01 O00A 77.0(4) 8_554 8_544 ?
O00W Cd01 O00T 50.5(5) . . ?
O00W Cd01 O00T 130.1(5) 8_554 . ?
O00W Cd01 O00T 50.5(5) 8_554 8_554 ?
O00W Cd01 O00T 130.1(5) . 8_554 ?
O00W Cd01 O00W 165.4(7) 8_554 . ?
O00W Cd01 C00C 97.3(4) . 1_565 ?
O00W Cd01 C00C 97.3(4) 8_554 1_565 ?
O00W Cd01 O13 115.7(4) 8_554 8_454 ?
O00W Cd01 O13 115.7(4) . 1_565 ?
O00W Cd01 O13 78.0(4) . 8_454 ?
O00W Cd01 O13 78.0(4) 8_554 1_565 ?
O13 Cd01 O00A 130.0(4) 8_454 1_655 ?
O13 Cd01 O00A 130.0(4) 1_565 8_544 ?
O13 Cd01 O00A 167.1(4) 8_454 8_544 ?
O13 Cd01 O00A 167.1(4) 1_565 1_655 ?
O13 Cd01 O00T 85.8(4) 1_565 . ?
O13 Cd01 O00T 90.8(5) 8_454 . ?
O13 Cd01 O00T 90.8(5) 1_565 8_554 ?
O13 Cd01 O00T 85.8(4) 8_454 8_554 ?
O13 Cd01 C00C 27.59(16) 8_454 1_565 ?
O13 Cd01 C00C 27.59(16) 1_565 1_565 ?
O13 Cd01 O13 55.2(3) 8_454 1_565 ?
O003 Fe O003 177.1(4) 8_444 . ?
N004 Fe O003 86.1(3) 8_444 8_444 ?
N004 Fe O003 91.9(3) 8_444 . ?
N004 Fe O003 91.9(3) . 8_444 ?
N004 Fe O003 86.1(3) . . ?
N004 Fe N004 90.6(4) . 8_444 ?
N004 Fe N006 176.5(3) . 8_444 ?
N004 Fe N006 89.7(3) . . ?
N004 Fe N006 89.7(3) 8_444 8_444 ?
N004 Fe N006 176.5(3) 8_444 . ?
N006 Fe O003 91.6(3) . . ?
N006 Fe O003 91.6(3) 8_444 8_444 ?
N006 Fe O003 90.4(3) 8_444 . ?
N006 Fe O003 90.4(3) . 8_444 ?
N006 Fe N006 90.2(4) . 8_444 ?
C3 O003 Fe 130.7(7) . . ?
C00R O00A Cd01 101.7(11) . 1_455 ?
C00X O00T Cd01 95.7(10) . . ?
C00X O00W Cd01 99.4(11) . . ?
C007 N004 Fe 127.4(6) . . ?
C007 N004 C009 105.8(7) . . ?
C009 N004 Fe 126.7(6) . . ?
C00G N006 Fe 126.7(6) . . ?
C00G N006 C00K 107.5(7) . . ?
C00K N006 Fe 125.7(5) . . ?
N004 C007 C008 110.1(8) . . ?
N004 C007 C00D 124.9(7) . . ?
C00D C007 C008 125.0(8) . . ?
C007 C008 H008 126.6 . . ?
C00J C008 C007 106.7(8) . . ?
C00J C008 H008 126.6 . . ?
O003 C3 H3A 109.5 . . ?
O003 C3 H3B 109.5 . . ?
O003 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N004 C009 C00J 109.6(8) . . ?
C00B C009 N004 124.5(8) . . ?
C00B C009 C00J 125.9(9) . . ?
C009 C00B C009 126.3(12) . 8_444 ?
C009 C00B C00I 116.8(6) 8_444 . ?
C009 C00B C00I 116.8(6) . . ?
C00F C00C Cd01 180.0(8) . 1_545 ?
O13 C00C Cd01 61.3(6) 8_444 1_545 ?
O13 C00C Cd01 61.3(6) . 1_545 ?
O13 C00C C00F 118.7(6) . . ?
O13 C00C C00F 118.7(6) 8_444 . ?
O13 C00C O13 122.6(13) 8_444 . ?
C007 C00D C00H 118.0(8) . . ?
C00K C00D C007 124.8(8) . . ?
C00K C00D C00H 117.2(8) . . ?
C00L C00E H00E 119.4 . . ?
C00L C00E C00N 121.3(9) . . ?
C00N C00E H00E 119.4 . . ?
C00L C00F C00C 120.9(6) . . ?
C00L C00F C00C 120.9(6) 8_444 . ?
C00L C00F C00L 118.2(11) . 8_444 ?
N006 C00G C00M 125.5(8) . . ?
N006 C00G C00Q 109.5(8) . . ?
C00M C00G C00Q 124.9(8) . . ?
C00P C00I C00B 121.4(7) . . ?
C00P C00I C00B 121.4(7) 8_444 . ?
C00P C00I C00P 117.2(14) . 8_444 ?
C008 C00J C009 107.7(8) . . ?
C008 C00J H00J 126.2 . . ?
C009 C00J H00J 126.2 . . ?
N006 C00K C00D 126.8(8) . . ?
N006 C00K C00O 108.0(8) . . ?
C00D C00K C00O 125.1(8) . . ?
C00E C00L C00F 120.5(9) . . ?
C00E C00L H00L 119.7 . . ?
C00F C00L H00L 119.7 . . ?
C00G C00M C00G 124.9(10) 8_444 . ?
C00G C00M C00N 117.6(5) . . ?
C00G C00M C00N 117.6(5) 8_444 . ?
C00E C00N C00E 117.8(12) . 8_444 ?
C00E C00N C00M 121.1(6) . . ?
C00E C00N C00M 121.1(6) 8_444 . ?
C00K C00O H00O 126.1 . . ?
C00Q C00O C00K 107.7(8) . . ?
C00Q C00O H00O 126.1 . . ?
C00I C00P H00P 119.7 . . ?
C00I C00P C00V 120.6(12) . . ?
C00V C00P H00P 119.7 . . ?
C00G C00Q H00Q 126.4 . . ?
C00O C00Q C00G 107.2(8) . . ?
C00O C00Q H00Q 126.4 . . ?
O00A C00R O00A 108.4(17) 8_444 . ?
O00A C00R C00Y 125.8(9) . . ?
O00A C00R C00Y 125.8(9) 8_444 . ?
C011 C00S C010 120.0 . . ?
C011 C00S C00X 112.9(8) . . ?
C010 C00S C00X 126.7(8) . . ?
C00S C011 H011 120.0 . . ?
C00U C011 C00S 120.0 . . ?
C00U C011 H011 120.0 . . ?
C011 C00U H00U 120.0 . . ?
C00H C00U C011 120.0 . . ?
C00H C00U H00U 120.0 . . ?
C00U C00H C00D 120.1(6) . . ?
C00U C00H C00Z 120.0 . . ?
C00Z C00H C00D 119.9(6) . . ?
C00H C00Z H00Z 120.0 . . ?
C010 C00Z C00H 120.0 . . ?
C010 C00Z H00Z 120.0 . . ?
C00S C010 H010 120.0 . . ?
C00Z C010 C00S 120.0 . . ?
C00Z C010 H010 120.0 . . ?
C00P C00V H00V 119.8 . . ?
C00Y C00V C00P 120.4(12) . . ?
C00Y C00V H00V 119.8 . . ?
O00T C00X O00W 113.3(15) . . ?
O00T C00X C00S 120.0(13) . . ?
O00W C00X C00S 124.7(11) . . ?
C00V C00Y C00R 119.6(8) . . ?
C00V C00Y C00R 119.6(8) 8_444 . ?
C00V C00Y C00V 120.8(15) . 8_444 ?
C00C O13 Cd01 91.1(7) . 1_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
Cd01 O00A C00R O00A -0.003(4) 1_455 . . 8_444 ?
Cd01 O00A C00R C00Y 180.000(3) 1_455 . . . ?
Cd01 O00T C00X O00W 9.7(15) . . . . ?
Cd01 O00T C00X C00S 174.4(10) . . . . ?
Cd01 O00W C00X O00T -10.2(16) . . . . ?
Cd01 O00W C00X C00S -174.1(11) . . . . ?
Fe N004 C007 C008 -173.1(6) . . . . ?
Fe N004 C007 C00D 8.8(13) . . . . ?
Fe N004 C009 C00B -8.2(12) . . . . ?
Fe N004 C009 C00J 173.5(6) . . . . ?
Fe N006 C00G C00M -6.9(14) . . . . ?
Fe N006 C00G C00Q 175.6(7) . . . . ?
Fe N006 C00K C00D 8.4(16) . . . . ?
Fe N006 C00K C00O -175.3(8) . . . . ?
O00A C00R C00Y C00V 168.1(11) 8_444 . . 8_444 ?
O00A C00R C00Y C00V 168.1(11) . . . . ?
O00A C00R C00Y C00V -11.9(11) . . . 8_444 ?
O00A C00R C00Y C00V -11.9(11) 8_444 . . . ?
N004 C007 C008 C00J -2.3(10) . . . . ?
N004 C007 C00D C00K -4.6(15) . . . . ?
N004 C007 C00D C00H 173.7(8) . . . . ?
N004 C009 C00B C009 4.3(6) . . . 8_444 ?
N004 C009 C00B C00I -175.7(6) . . . . ?
N004 C009 C00J C008 1.3(11) . . . . ?
N006 C00G C00M C00G 3.7(7) . . . 8_444 ?
N006 C00G C00M C00N -176.3(7) . . . . ?
N006 C00G C00Q C00O 0.5(14) . . . . ?
N006 C00K C00O C00Q -1.6(16) . . . . ?
C007 N004 C009 C00B 175.7(7) . . . . ?
C007 N004 C009 C00J -2.6(10) . . . . ?
C007 C008 C00J C009 0.5(11) . . . . ?
C007 C00D C00K N006 -4.6(18) . . . . ?
C007 C00D C00K C00O 179.7(11) . . . . ?
C007 C00D C00H C00U -95.1(11) . . . . ?
C007 C00D C00H C00Z 86.1(12) . . . . ?
C008 C007 C00D C00K 177.6(11) . . . . ?
C008 C007 C00D C00H -4.1(13) . . . . ?
C009 N004 C007 C008 3.0(10) . . . . ?
C009 N004 C007 C00D -175.1(9) . . . . ?
C009 C00B C00I C00P 106.2(9) 8_444 . . . ?
C009 C00B C00I C00P -73.8(9) 8_444 . . 8_444 ?
C009 C00B C00I C00P 106.2(9) . . . 8_444 ?
C009 C00B C00I C00P -73.8(9) . . . . ?
C00B C009 C00J C008 -177.0(8) . . . . ?
C00B C00I C00P C00V -179.6(11) . . . . ?
C00C C00F C00L C00E -177.3(11) . . . . ?
C00D C007 C008 C00J 175.8(9) . . . . ?
C00D C00K C00O C00Q 174.8(12) . . . . ?
C00D C00H C00Z C010 178.8(8) . . . . ?
C00F C00C O13 Cd01 180.000(2) . . . 1_545 ?
C00G N006 C00K C00D -174.5(12) . . . . ?
C00G N006 C00K C00O 1.9(12) . . . . ?
C00G C00M C00N C00E 87.6(10) . . . 8_444 ?
C00G C00M C00N C00E -92.4(10) . . . . ?
C00G C00M C00N C00E 87.6(10) 8_444 . . . ?
C00G C00M C00N C00E -92.4(10) 8_444 . . 8_444 ?
C00I C00P C00V C00Y -1(2) . . . . ?
C00J C009 C00B C009 -177.7(10) . . . 8_444 ?
C00J C009 C00B C00I 2.3(10) . . . . ?
C00K N006 C00G C00M 176.0(10) . . . . ?
C00K N006 C00G C00Q -1.5(11) . . . . ?
C00K C00D C00H C00U 83.3(12) . . . . ?
C00K C00D C00H C00Z -95.5(12) . . . . ?
C00K C00O C00Q C00G 0.7(16) . . . . ?
C00L C00E C00N C00E 2.8(12) . . . 8_444 ?
C00L C00E C00N C00M -177.2(12) . . . . ?
C00L C00F C00L C00E 2.7(11) 8_444 . . . ?
C00M C00G C00Q C00O -177.1(10) . . . . ?
C00N C00E C00L C00F -6(2) . . . . ?
C00P C00I C00P C00V 0.4(11) 8_444 . . . ?
C00P C00V C00Y C00R -179.6(11) . . . . ?
C00P C00V C00Y C00V 0.4(11) . . . 8_444 ?
C00Q C00G C00M C00G -179.2(12) . . . 8_444 ?
C00Q C00G C00M C00N 0.8(12) . . . . ?
C00S C011 C00U C00H 0.0 . . . . ?
C011 C00S C010 C00Z 0.0 . . . . ?
C011 C00S C00X O00T 173.8(14) . . . . ?
C011 C00S C00X O00W -23.4(19) . . . . ?
C011 C00U C00H C00D -178.8(8) . . . . ?
C011 C00U C00H C00Z 0.0 . . . . ?
C00U C00H C00Z C010 0.0 . . . . ?
C00H C00D C00K N006 177.1(10) . . . . ?
C00H C00D C00K C00O 1.4(17) . . . . ?
C00H C00Z C010 C00S 0.0 . . . . ?
C010 C00S C011 C00U 0.0 . . . . ?
C010 C00S C00X O00T 1(2) . . . . ?
C010 C00S C00X O00W 164.2(14) . . . . ?
C00X C00S C011 C00U -172.9(9) . . . . ?
C00X C00S C010 C00Z 171.9(11) . . . . ?
O13 C00C C00F C00L 163.7(9) 8_444 . . 8_444 ?
O13 C00C C00F C00L -16.3(9) . . . 8_444 ?
O13 C00C C00F C00L -16.3(9) 8_444 . . . ?
O13 C00C C00F C00L 163.7(9) . . . . ?
O13 C00C O13 Cd01 0.001(5) 8_444 . . 1_545 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.133 767.8 0.0 ?
2 0.500 0.000 -0.240 767.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(4)
2 0.49(4)

