# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_ligand-hl3
_database_code_depnum_ccdc_archive 'CCDC 2491962'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2025-10-23 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_audit_creation_date             2025-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H14 Cl N O2'
_chemical_formula_sum            'C15 H14 Cl N O2'
_chemical_formula_weight         275.72
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   6.5726(3)
_cell_length_b                   16.3198(9)
_cell_length_c                   24.6147(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2640.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7020
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.6230
_cell_measurement_theta_min      2.5870
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16961
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.552
_diffrn_reflns_theta_min         2.496
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  18.00   0.50    7.68    --    3.51 -95.00 -86.00   60
  2  ω    -19.00   6.00   0.50    7.68    --   -4.14 -95.00 -86.00   50
  3  ω    -25.00  19.00   0.50    7.68    --   -4.14  77.00   0.00   88
  4  ω    -13.00  18.00   0.50    7.68    --   -4.14 -99.00-120.00   62
  5  ω    -15.00  13.00   0.50    7.68    --   -4.14 -99.00 150.00   56
  6  ω    -29.00  -4.00   0.50    7.68    --   -4.14 -57.00   0.00   50
  7  ω    -26.00  15.00   0.50    7.68    --   -4.14  77.00 150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2653
_reflns_number_total             3307
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.040
_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)+(0.0368P)²+1.1161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C7(H7), C15(H15), C12(H12), C14(H14), C4(H4)
1.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C3(H3A,H3B,H3C)
1.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
Cl1 Cl -0.32151(5) 0.38458(2) 0.41319(2) 0.02198(11) Uani 1 1 d . . . . .
O1 O 0.63158(14) 0.46981(6) 0.62393(4) 0.0192(2) Uani 1 1 d . . . . .
H1 H 0.532473 0.462494 0.602934 0.029 Uiso 1 1 calc R U . . .
O2 O 0.96765(15) 0.46993(6) 0.67986(4) 0.0204(2) Uani 1 1 d . . . . .
N1 N 0.35533(17) 0.38584(7) 0.57224(5) 0.0173(2) Uani 1 1 d . . . . .
C9 C 0.4111(2) 0.32197(8) 0.59894(5) 0.0169(3) Uani 1 1 d . . . . .
H9 H 0.335670 0.272624 0.595309 0.020 Uiso 1 1 calc R U . . .
C2 C 0.8741(2) 0.39553(8) 0.67497(5) 0.0162(3) Uani 1 1 d . . . . .
C10 C 0.1898(2) 0.38106(8) 0.53517(5) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.6932(2) 0.39691(8) 0.64411(5) 0.0157(3) Uani 1 1 d . . . . .
C11 C 0.0140(2) 0.33536(8) 0.54494(5) 0.0164(3) Uani 1 1 d . . . . .
H11 H 0.001990 0.303935 0.577276 0.020 Uiso 1 1 calc R U . . .
C8 C 0.5882(2) 0.32379(8) 0.63474(5) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.8378(2) 0.24822(8) 0.68777(5) 0.0181(3) Uani 1 1 d . . . . .
C7 C 0.6627(2) 0.24982(8) 0.65686(5) 0.0175(3) Uani 1 1 d . . . . .
H7 H 0.591026 0.200245 0.650352 0.021 Uiso 1 1 calc R U . . .
C15 C 0.2077(2) 0.42650(8) 0.48722(5) 0.0178(3) Uani 1 1 d . . . . .
H15 H 0.326895 0.458011 0.480848 0.021 Uiso 1 1 calc R U . . .
C12 C -0.1438(2) 0.33596(8) 0.50720(5) 0.0174(3) Uani 1 1 d . . . . .
H12 H -0.264898 0.305701 0.513705 0.021 Uiso 1 1 calc R U . . .
C14 C 0.0534(2) 0.42595(8) 0.44898(5) 0.0185(3) Uani 1 1 d . . . . .
H14 H 0.067070 0.455461 0.415911 0.022 Uiso 1 1 calc R U . . .
C13 C -0.1216(2) 0.38148(8) 0.45988(5) 0.0163(3) Uani 1 1 d . . . . .
C4 C 0.9428(2) 0.32233(8) 0.69697(5) 0.0176(3) Uani 1 1 d . . . . .
H4 H 1.062517 0.322107 0.718594 0.021 Uiso 1 1 calc R U . . .
C6 C 0.9193(2) 0.16911(8) 0.71094(6) 0.0241(3) Uani 1 1 d . . . . .
H6A H 0.908938 0.170427 0.750643 0.036 Uiso 1 1 calc R U . . .
H6B H 1.062170 0.162545 0.700388 0.036 Uiso 1 1 calc R U . . .
H6C H 0.839756 0.123006 0.696817 0.036 Uiso 1 1 calc R U . . .
C3 C 1.1555(2) 0.47236(9) 0.70881(6) 0.0232(3) Uani 1 1 d . . . . .
H3A H 1.249952 0.432320 0.693152 0.035 Uiso 1 1 calc R U . . .
H3B H 1.131303 0.459055 0.747088 0.035 Uiso 1 1 calc R U . . .
H3C H 1.214486 0.527359 0.706066 0.035 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
Cl1 C13 1.7465(13) . ?
O1 H1 0.8400 . ?
O1 C1 1.3513(15) . ?
O2 C2 1.3662(16) . ?
O2 C3 1.4263(16) . ?
N1 C9 1.2857(17) . ?
N1 C10 1.4218(17) . ?
C9 H9 0.9500 . ?
C9 C8 1.4598(19) . ?
C2 C1 1.4113(18) . ?
C2 C4 1.3871(18) . ?
C10 C11 1.3966(18) . ?
C10 C15 1.3989(18) . ?
C1 C8 1.3978(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3925(18) . ?
C8 C7 1.4122(18) . ?
C5 C7 1.3797(19) . ?
C5 C4 1.4108(19) . ?
C5 C6 1.5095(18) . ?
C7 H7 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.3840(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.3893(19) . ?
C14 H14 0.9500 . ?
C14 C13 1.3858(19) . ?
C4 H4 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 109.5 . . ?
C2 O2 C3 117.28(10) . . ?
C9 N1 C10 120.12(11) . . ?
N1 C9 H9 119.4 . . ?
N1 C9 C8 121.29(12) . . ?
C8 C9 H9 119.4 . . ?
O2 C2 C1 114.36(11) . . ?
O2 C2 C4 125.77(12) . . ?
C4 C2 C1 119.87(12) . . ?
C11 C10 N1 123.50(12) . . ?
C11 C10 C15 119.87(12) . . ?
C15 C10 N1 116.62(12) . . ?
O1 C1 C2 117.67(11) . . ?
O1 C1 C8 122.89(12) . . ?
C8 C1 C2 119.43(11) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.86(12) . . ?
C12 C11 H11 120.1 . . ?
C1 C8 C9 120.71(11) . . ?
C1 C8 C7 119.65(12) . . ?
C7 C8 C9 119.48(12) . . ?
C7 C5 C4 118.69(12) . . ?
C7 C5 C6 121.36(12) . . ?
C4 C5 C6 119.94(12) . . ?
C8 C7 H7 119.4 . . ?
C5 C7 C8 121.23(12) . . ?
C5 C7 H7 119.4 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.59(12) . . ?
C14 C15 H15 119.7 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 118.99(12) . . ?
C13 C12 H12 120.5 . . ?
C15 C14 H14 120.7 . . ?
C15 C14 C13 118.68(12) . . ?
C13 C14 H14 120.7 . . ?
C12 C13 Cl1 119.20(10) . . ?
C14 C13 Cl1 118.80(10) . . ?
C14 C13 C12 121.99(12) . . ?
C2 C4 C5 121.10(12) . . ?
C2 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C8 C9 4.3(2) . . . . ?
O1 C1 C8 C7 179.53(11) . . . . ?
O2 C2 C1 O1 -0.97(16) . . . . ?
O2 C2 C1 C8 177.75(12) . . . . ?
O2 C2 C4 C5 -177.70(12) . . . . ?
N1 C9 C8 C1 4.82(19) . . . . ?
N1 C9 C8 C7 -170.47(12) . . . . ?
N1 C10 C11 C12 178.05(12) . . . . ?
N1 C10 C15 C14 -179.55(11) . . . . ?
C9 N1 C10 C11 38.83(18) . . . . ?
C9 N1 C10 C15 -142.36(13) . . . . ?
C9 C8 C7 C5 175.44(12) . . . . ?
C2 C1 C8 C9 -174.39(11) . . . . ?
C2 C1 C8 C7 0.89(19) . . . . ?
C10 N1 C9 C8 176.20(11) . . . . ?
C10 C11 C12 C13 0.89(19) . . . . ?
C10 C15 C14 C13 1.90(19) . . . . ?
C1 C2 C4 C5 1.84(19) . . . . ?
C1 C8 C7 C5 0.10(19) . . . . ?
C11 C10 C15 C14 -0.69(19) . . . . ?
C11 C12 C13 Cl1 -178.38(9) . . . . ?
C11 C12 C13 C14 0.35(19) . . . . ?
C7 C5 C4 C2 -0.85(19) . . . . ?
C15 C10 C11 C12 -0.73(19) . . . . ?
C15 C14 C13 Cl1 176.99(10) . . . . ?
C15 C14 C13 C12 -1.75(19) . . . . ?
C4 C2 C1 O1 179.43(12) . . . . ?
C4 C2 C1 C8 -1.85(18) . . . . ?
C4 C5 C7 C8 -0.13(19) . . . . ?
C6 C5 C7 C8 -179.28(12) . . . . ?
C6 C5 C4 C2 178.31(12) . . . . ?
C3 O2 C2 C1 -177.66(11) . . . . ?
C3 O2 C2 C4 1.91(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_complex-2
_database_code_depnum_ccdc_archive 'CCDC 2491964'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2025-10-23 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_audit_creation_date             2025-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H86 Dy Fe2 N5 O16, 9[H2O]'
_chemical_formula_sum            'C76 H104 Dy Fe2 N5 O25'
_chemical_formula_weight         1761.84
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6187(5)
_cell_length_b                   27.2829(8)
_cell_length_c                   18.6130(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.229(3)
_cell_angle_gamma                90
_cell_volume                     8142.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31572
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      30.6380
_cell_measurement_theta_min      1.6390
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3652
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            94521
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.652
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00   7.00   0.50    8.99    --   -4.60 -11.00 122.00  162
  2  ω    -16.00  65.00   0.50    8.99    --   -4.60  11.00 -64.00  162
  3  ω    -15.00  30.00   0.50    8.99    --   -4.60 -99.00 -90.00   90
  4  ω    -28.00  21.00   0.50    8.99    --   -4.60  77.00 150.00   98
  5  ω      0.00  70.00   0.50    8.99    --    3.35  37.00 -30.00  140
  6  ω    -71.00 -29.00   0.50    8.99    --   -4.60 -37.00 -30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15240
_reflns_number_total             20308
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.205
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         20308
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+13.7481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C71-C73 \\sim C75-C77 \\sim C74-C76
 with sigma of 0.004
 C72-C71 \\sim C72-C75 \\sim C72-C77 \\sim C72-C74 \\sim C72-C76 \\sim C72-C73
 with sigma of 0.002
 C36-C34 \\sim C36A-C34A
 with sigma of 0.004
 C32-C31 \\sim C32-C36 \\sim C32-C34 \\sim C32-C36A \\sim C32-C34A
 with sigma of 0.002
 C36-C34 \\sim C36-C33 \\sim C34-C33 \\sim C36A-C34A \\sim C36A-C35 \\sim
C34A-C35
 with sigma of 0.004
 C32-C31 \\sim C32-C36 \\sim C32-C34 \\sim C32-C36A \\sim C32-C34A \\sim
C32-C33 \\sim C32-C35
 with sigma of 0.002
2. Uiso/Uaniso restraints and constraints
C36A \\sim C36 \\sim C34A \\sim C34: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
C34 \\sim C34A \\sim C36 \\sim C36A \\sim C33 \\sim C35: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
Uanis(C77) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C74)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36A) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C36A, C34, C34A, C36
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: C36(0.85) H36A(0.85) H36B(0.85) H36C(0.85) C75(0.5) H75A(0.5)
 H75B(0.5) H75C(0.5) C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5) C74(0.5) H74A(0.5)
 H74B(0.5) H74C(0.5) C76(0.5) H76A(0.5) H76B(0.5) H76C(0.5) C34(0.85)
 H34A(0.85) H34B(0.85) H34C(0.85) C36A(0.15) H36D(0.15) H36E(0.15) H36F(0.15)
 C34A(0.15) H34D(0.15) H34E(0.15) H34F(0.15) C33(0.85) H33A(0.85) H33B(0.85)
 H33C(0.85) C35(0.15) H35A(0.15) H35B(0.15) H35C(0.15)
5.a Rotating group:
 O13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C9(H9), C63(H63), C49(H49), C68(H68), C57(H57), C66(H66), C47(H47),
 C28(H28), C26(H26), C7(H7), C70(H70), C18(H18), C58(H58), C51(H51), C17(H17),
 C4(H4), C30(H30), C11(H11), C39(H39), C44(H44), C38(H38), C78(H78), C79(H79)
5.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C62(H62A,H62B,H62C), C25(H25A,H25B,H25C), C65(H65A,H65B,
 H65C), C43(H43A,H43B,H43C), C56(H56A,H56B,H56C), C54(H54A,H54B,H54C), C46(H46A,
 H46B,H46C), C6(H6A,H6B,H6C), C16(H16A,H16B,H16C), C55(H55A,H55B,H55C),
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C3(H3A,H3B,H3C), C36(H36A,H36B,H36C),
  C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C74(H74A,H74B,H74C), C76(H76A,H76B,
 H76C), C73(H73A,H73B,H73C), C34(H34A,H34B,H34C), C36A(H36D,H36E,H36F),
 C34A(H34D,H34E,H34F), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_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
Dy1 Dy 0.64641(2) 0.64995(2) 0.62445(2) 0.01861(5) Uani 1 1 d . . . . .
Fe1 Fe 0.81169(3) 0.71935(2) 0.58636(2) 0.01870(10) Uani 1 1 d . . . . .
Fe2 Fe 0.42660(3) 0.63967(2) 0.57377(3) 0.02012(10) Uani 1 1 d . . . . .
O10 O 0.51959(13) 0.68493(8) 0.56781(13) 0.0205(4) Uani 1 1 d . . . . .
O7 O 0.35958(15) 0.69414(9) 0.58889(14) 0.0274(5) Uani 1 1 d . . . . .
O9 O 0.53253(13) 0.59759(8) 0.61353(12) 0.0203(4) Uani 1 1 d . . . . .
O3 O 0.76828(13) 0.69619(8) 0.67416(12) 0.0205(4) Uani 1 1 d . . . . .
O1 O 0.85074(14) 0.69192(9) 0.50709(13) 0.0262(5) Uani 1 1 d . . . . .
O5 O 0.60377(14) 0.61672(8) 0.48484(13) 0.0249(5) Uani 1 1 d . . . . .
O4 O 0.69713(13) 0.69020(8) 0.53787(12) 0.0189(4) Uani 1 1 d . . . . .
O11 O 0.61393(14) 0.75339(8) 0.63523(13) 0.0251(5) Uani 1 1 d . . . . .
O12 O 0.35874(15) 0.58278(9) 0.53347(14) 0.0310(6) Uani 1 1 d . . . . .
O6 O 0.87977(15) 0.77375(9) 0.63370(13) 0.0286(5) Uani 1 1 d . . . . .
O13 O 0.73692(15) 0.58830(9) 0.60905(15) 0.0327(6) Uani 1 1 d . . . . .
H13A H 0.768888 0.570090 0.643289 0.049 Uiso 1 1 d R U . . .
H13B H 0.746363 0.578226 0.567645 0.049 Uiso 1 1 d R U . . .
N4 N 0.38787(16) 0.65659(10) 0.45509(15) 0.0204(5) Uani 1 1 d . . . . .
O8 O 0.25101(16) 0.77257(10) 0.55673(16) 0.0388(6) Uani 1 1 d . . . . .
O15 O 0.60819(16) 0.66621(10) 0.73832(14) 0.0332(6) Uani 1 1 d . . . . .
N3 N 0.41382(17) 0.61558(10) 0.67871(16) 0.0239(6) Uani 1 1 d . . . . .
N1 N 0.91652(16) 0.68001(10) 0.65701(15) 0.0218(6) Uani 1 1 d . . . . .
O14 O 0.69267(15) 0.60537(9) 0.74078(14) 0.0326(6) Uani 1 1 d . . . . .
N2 N 0.75218(16) 0.78220(10) 0.51852(15) 0.0210(5) Uani 1 1 d . . . . .
O2 O 0.87530(17) 0.69318(12) 0.37445(14) 0.0423(7) Uani 1 1 d . . . . .
O16 O 0.6451(2) 0.62009(12) 0.83744(16) 0.0559(9) Uani 1 1 d . . . . .
C23 C 0.5465(2) 0.65842(13) 0.36508(18) 0.0243(7) Uani 1 1 d . . . . .
H23 H 0.512466 0.631234 0.344497 0.029 Uiso 1 1 calc R U . . .
C67 C 0.45008(19) 0.73762(12) 0.46665(18) 0.0213(6) Uani 1 1 d . . . . .
N5 N 0.6490(2) 0.62993(13) 0.77480(17) 0.0366(8) Uani 1 1 d . . . . .
C41 C 0.3151(2) 0.70475(13) 0.63523(19) 0.0253(7) Uani 1 1 d . . . . .
C61 C 0.55888(19) 0.76746(12) 0.57016(18) 0.0213(6) Uani 1 1 d . . . . .
C9 C 0.9848(2) 0.67107(13) 0.63920(19) 0.0249(7) Uani 1 1 d . . . . .
H9 H 1.031785 0.661253 0.677803 0.030 Uiso 1 1 calc R U . . .
C63 C 0.5522(2) 0.81345(12) 0.53847(19) 0.0239(7) Uani 1 1 d . . . . .
H63 H 0.586622 0.839264 0.563653 0.029 Uiso 1 1 calc R U . . .
C49 C 0.3693(2) 0.63425(13) 0.7187(2) 0.0276(7) Uani 1 1 d . . . . .
H49 H 0.370696 0.618483 0.764531 0.033 Uiso 1 1 calc R U . . .
C19 C 0.82888(19) 0.68812(12) 0.73676(17) 0.0208(6) Uani 1 1 d . . . . .
C48 C 0.3177(2) 0.67703(12) 0.6998(2) 0.0266(7) Uani 1 1 d . . . . .
C59 C 0.52128(19) 0.56286(11) 0.66224(18) 0.0212(6) Uani 1 1 d . . . . .
C69 C 0.33643(19) 0.61899(12) 0.41463(19) 0.0224(7) Uani 1 1 d . . . . .
C68 C 0.39603(19) 0.69897(12) 0.42672(18) 0.0227(7) Uani 1 1 d . . . . .
H68 H 0.364975 0.705262 0.376965 0.027 Uiso 1 1 calc R U . . .
C60 C 0.50794(19) 0.72904(11) 0.53466(18) 0.0194(6) Uani 1 1 d . . . . .
C50 C 0.4600(2) 0.57146(12) 0.70049(18) 0.0224(7) Uani 1 1 d . . . . .
C21 C 0.5992(2) 0.65515(12) 0.43597(17) 0.0209(6) Uani 1 1 d . . . . .
C57 C 0.5542(2) 0.48716(12) 0.7298(2) 0.0276(7) Uani 1 1 d . . . . .
H57 H 0.587262 0.458294 0.739943 0.033 Uiso 1 1 calc R U . . .
C64 C 0.4954(2) 0.82259(12) 0.46979(19) 0.0244(7) Uani 1 1 d . . . . .
C80 C 0.3249(2) 0.58029(12) 0.4601(2) 0.0259(7) Uani 1 1 d . . . . .
C24 C 0.5427(2) 0.70162(13) 0.32313(18) 0.0256(7) Uani 1 1 d . . . . .
C2 C 0.9442(2) 0.68476(13) 0.43183(19) 0.0264(7) Uani 1 1 d . . . . .
C66 C 0.4455(2) 0.78449(12) 0.43442(18) 0.0234(7) Uani 1 1 d . . . . .
H66 H 0.407369 0.790119 0.387320 0.028 Uiso 1 1 calc R U . . .
C27 C 0.65055(19) 0.73705(12) 0.42463(17) 0.0197(6) Uani 1 1 d . . . . .
C1 C 0.9282(2) 0.68453(12) 0.50274(19) 0.0234(7) Uani 1 1 d . . . . .
C47 C 0.2683(2) 0.69105(13) 0.7483(2) 0.0331(8) Uani 1 1 d . . . . .
H47 H 0.272056 0.672544 0.792316 0.040 Uiso 1 1 calc R U . . .
C28 C 0.69770(19) 0.78059(12) 0.45517(18) 0.0211(6) Uani 1 1 d . . . . .
H28 H 0.687555 0.809783 0.426383 0.025 Uiso 1 1 calc R U . . .
C8 C 0.9953(2) 0.67487(13) 0.56490(19) 0.0244(7) Uani 1 1 d . . . . .
C22 C 0.5628(2) 0.57153(12) 0.4558(2) 0.0289(7) Uani 1 1 d . . . . .
H22A H 0.575471 0.546359 0.494704 0.043 Uiso 1 1 calc R U . . .
H22B H 0.582728 0.560728 0.413282 0.043 Uiso 1 1 calc R U . . .
H22C H 0.502400 0.576826 0.439682 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5953(2) 0.73972(13) 0.35311(18) 0.0242(7) Uani 1 1 d . . . . .
H26 H 0.594205 0.768694 0.324558 0.029 Uiso 1 1 calc R U . . .
C7 C 1.0758(2) 0.66692(14) 0.5552(2) 0.0311(8) Uani 1 1 d . . . . .
H7 H 1.120852 0.660621 0.597540 0.037 Uiso 1 1 calc R U . . .
C20 C 0.65182(18) 0.69473(11) 0.46681(17) 0.0188(6) Uani 1 1 d . . . . .
C70 C 0.2989(2) 0.61836(13) 0.3387(2) 0.0298(8) Uani 1 1 d . . . . .
H70 H 0.308734 0.644636 0.308608 0.036 Uiso 1 1 calc R U . . .
C71 C 0.2468(2) 0.57985(14) 0.30560(19) 0.0324(8) Uani 1 1 d D . . . .
C62 C 0.6644(2) 0.79074(13) 0.67966(19) 0.0276(7) Uani 1 1 d . . . . .
H62A H 0.698399 0.776214 0.725840 0.041 Uiso 1 1 calc R U . . .
H62B H 0.628244 0.816139 0.691644 0.041 Uiso 1 1 calc R U . . .
H62C H 0.700859 0.805371 0.651842 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8149(2) 0.69047(13) 0.80760(18) 0.0248(7) Uani 1 1 d . . . . .
H18 H 0.761486 0.699526 0.812843 0.030 Uiso 1 1 calc R U . . .
C58 C 0.5676(2) 0.52010(12) 0.6774(2) 0.0258(7) Uani 1 1 d . . . . .
H58 H 0.608800 0.513300 0.651683 0.031 Uiso 1 1 calc R U . . .
C51 C 0.4461(2) 0.53770(12) 0.7514(2) 0.0269(7) Uani 1 1 d . . . . .
H51 H 0.403089 0.543650 0.775328 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8785(2) 0.67965(13) 0.86986(19) 0.0278(7) Uani 1 1 d . . . . .
H17 H 0.867844 0.681226 0.917515 0.033 Uiso 1 1 calc R U . . .
C4 C 1.0231(2) 0.67701(13) 0.4238(2) 0.0296(8) Uani 1 1 d . . . . .
H4 H 1.032057 0.677714 0.375456 0.036 Uiso 1 1 calc R U . . .
C12 C 0.9588(2) 0.66634(13) 0.86495(19) 0.0274(7) Uani 1 1 d . . . . .
C10 C 0.90927(19) 0.67721(12) 0.73079(18) 0.0214(6) Uani 1 1 d . . . . .
C30 C 0.7671(2) 0.87414(12) 0.5228(2) 0.0266(7) Uani 1 1 d . . . . .
H30 H 0.719570 0.878629 0.481913 0.032 Uiso 1 1 calc R U . . .
C40 C 0.8598(2) 0.81909(12) 0.60888(19) 0.0253(7) Uani 1 1 d . . . . .
C11 C 0.9732(2) 0.66635(13) 0.79532(19) 0.0258(7) Uani 1 1 d . . . . .
H11 H 1.027449 0.658874 0.790691 0.031 Uiso 1 1 calc R U . . .
C39 C 0.9063(2) 0.85979(13) 0.6427(2) 0.0301(8) Uani 1 1 d . . . . .
H39 H 0.954391 0.855294 0.682991 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4801(2) 0.70727(15) 0.2488(2) 0.0349(8) Uani 1 1 d . . . . .
H25A H 0.423601 0.703674 0.254985 0.052 Uiso 1 1 calc R U . . .
H25B H 0.489825 0.682045 0.214548 0.052 Uiso 1 1 calc R U . . .
H25C H 0.486001 0.739790 0.228389 0.052 Uiso 1 1 calc R U . . .
C52 C 0.4936(2) 0.49519(12) 0.76821(19) 0.0267(7) Uani 1 1 d . . . . .
C29 C 0.7917(2) 0.82686(12) 0.54769(18) 0.0212(6) Uani 1 1 d . . . . .
C45 C 0.2153(2) 0.73057(14) 0.7334(2) 0.0363(9) Uani 1 1 d . . . . .
C42 C 0.2600(2) 0.74553(13) 0.6206(2) 0.0307(8) Uani 1 1 d . . . . .
C65 C 0.4891(3) 0.87301(13) 0.4347(2) 0.0350(8) Uani 1 1 d . . . . .
H65A H 0.514225 0.872379 0.392562 0.052 Uiso 1 1 calc R U . . .
H65B H 0.518696 0.896819 0.471676 0.052 Uiso 1 1 calc R U . . .
H65C H 0.430311 0.882450 0.417021 0.052 Uiso 1 1 calc R U . . .
C5 C 1.0905(2) 0.66809(15) 0.4856(2) 0.0321(8) Uani 1 1 d . . . . .
C53 C 0.4763(2) 0.45929(13) 0.8260(2) 0.0308(8) Uani 1 1 d . . . . .
C44 C 0.2113(2) 0.75698(14) 0.6676(2) 0.0350(9) Uani 1 1 d . . . . .
H44 H 0.173645 0.783734 0.655182 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3201(3) 0.80331(15) 0.5570(3) 0.0420(10) Uani 1 1 d . . . . .
H43A H 0.309862 0.820566 0.509260 0.063 Uiso 1 1 calc R U . . .
H43B H 0.370582 0.783321 0.564437 0.063 Uiso 1 1 calc R U . . .
H43C H 0.327385 0.827253 0.597444 0.063 Uiso 1 1 calc R U . . .
C72 C 0.1978(2) 0.57970(13) 0.22368(16) 0.0477(11) Uani 1 1 d D . . . .
C56 C 0.4732(3) 0.48742(14) 0.8966(2) 0.0407(10) Uani 1 1 d . . . . .
H56A H 0.525734 0.505129 0.915938 0.061 Uiso 1 1 calc R U . . .
H56B H 0.464996 0.464251 0.934315 0.061 Uiso 1 1 calc R U . . .
H56C H 0.426841 0.510820 0.884716 0.061 Uiso 1 1 calc R U . . .
C38 C 0.8818(2) 0.90635(14) 0.6172(2) 0.0324(8) Uani 1 1 d . . . . .
H38 H 0.913494 0.933536 0.641057 0.039 Uiso 1 1 calc R U . . .
C54 C 0.5443(3) 0.42011(15) 0.8484(3) 0.0449(10) Uani 1 1 d . . . . .
H54A H 0.547035 0.401167 0.804398 0.067 Uiso 1 1 calc R U . . .
H54B H 0.531038 0.398154 0.885399 0.067 Uiso 1 1 calc R U . . .
H54C H 0.598168 0.435935 0.869821 0.067 Uiso 1 1 calc R U . . .
C31 C 0.8119(2) 0.91512(11) 0.5574(2) 0.0296(8) Uani 1 1 d D . . . .
C13 C 1.0241(2) 0.65089(14) 0.9360(2) 0.0304(8) Uani 1 1 d . . . . .
C46 C 0.1635(3) 0.74559(17) 0.7850(3) 0.0540(13) Uani 1 1 d . . . . .
H46A H 0.168510 0.720798 0.824044 0.081 Uiso 1 1 calc R U . . .
H46B H 0.104932 0.748519 0.756775 0.081 Uiso 1 1 calc R U . . .
H46C H 0.183251 0.777237 0.807824 0.081 Uiso 1 1 calc R U . . .
C78 C 0.2371(2) 0.54129(14) 0.3516(2) 0.0375(9) Uani 1 1 d . . . . .
H78 H 0.202695 0.514373 0.330472 0.045 Uiso 1 1 calc R U . . .
C79 C 0.2755(2) 0.54087(13) 0.4268(2) 0.0358(9) Uani 1 1 d . . . . .
H79 H 0.268357 0.513569 0.456212 0.043 Uiso 1 1 calc R U . . .
C6 C 1.1754(3) 0.6606(2) 0.4740(3) 0.0507(12) Uani 1 1 d . . . . .
H6A H 1.201795 0.692469 0.471952 0.076 Uiso 1 1 calc R U . . .
H6B H 1.170396 0.643003 0.427125 0.076 Uiso 1 1 calc R U . . .
H6C H 1.209484 0.641338 0.515365 0.076 Uiso 1 1 calc R U . . .
C16 C 0.9934(3) 0.60399(15) 0.9656(2) 0.0401(9) Uani 1 1 d . . . . .
H16A H 0.940587 0.610596 0.977886 0.060 Uiso 1 1 calc R U . . .
H16B H 1.035046 0.593035 1.010421 0.060 Uiso 1 1 calc R U . . .
H16C H 0.984958 0.578348 0.927491 0.060 Uiso 1 1 calc R U . . .
C55 C 0.3928(3) 0.43396(16) 0.7935(3) 0.0451(10) Uani 1 1 d . . . . .
H55A H 0.349042 0.458718 0.777451 0.068 Uiso 1 1 calc R U . . .
H55B H 0.379488 0.412976 0.831592 0.068 Uiso 1 1 calc R U . . .
H55C H 0.396214 0.413900 0.750763 0.068 Uiso 1 1 calc R U . . .
C32 C 0.78755(18) 0.96791(10) 0.53495(19) 0.0414(10) Uani 1 1 d D . . . .
C15 C 1.0349(3) 0.69061(17) 0.9960(2) 0.0505(11) Uani 1 1 d . . . . .
H15A H 1.057377 0.720386 0.979003 0.076 Uiso 1 1 calc R U . . .
H15B H 1.073603 0.678976 1.042076 0.076 Uiso 1 1 calc R U . . .
H15C H 0.980774 0.697892 1.005198 0.076 Uiso 1 1 calc R U . . .
C14 C 1.1089(3) 0.64055(19) 0.9221(3) 0.0504(12) Uani 1 1 d . . . . .
H14A H 1.103185 0.614634 0.884645 0.076 Uiso 1 1 calc R U . . .
H14B H 1.148028 0.629963 0.968614 0.076 Uiso 1 1 calc R U . . .
H14C H 1.129948 0.670423 0.904102 0.076 Uiso 1 1 calc R U . . .
C3 C 0.8892(3) 0.6934(2) 0.3021(2) 0.0659(16) Uani 1 1 d . . . . .
H3A H 0.837351 0.702030 0.265154 0.099 Uiso 1 1 calc R U . . .
H3B H 0.907429 0.660755 0.290927 0.099 Uiso 1 1 calc R U . . .
H3C H 0.932424 0.717485 0.300520 0.099 Uiso 1 1 calc R U . . .
C36 C 0.7098(3) 0.9720(2) 0.4702(3) 0.080(2) Uani 0.85 1 d D U P A 1
H36A H 0.720821 0.957556 0.425531 0.121 Uiso 0.85 1 calc R U P A 1
H36B H 0.694836 1.006605 0.460938 0.121 Uiso 0.85 1 calc R U P A 1
H36C H 0.663665 0.954471 0.482463 0.121 Uiso 0.85 1 calc R U P A 1
C75 C 0.1060(3) 0.5890(4) 0.2195(7) 0.068(3) Uani 0.5 1 d D U P B 1
H75A H 0.072636 0.560840 0.196278 0.102 Uiso 0.5 1 calc R U P B 1
H75B H 0.087081 0.618476 0.189655 0.102 Uiso 0.5 1 calc R U P B 1
H75C H 0.099463 0.593803 0.269829 0.102 Uiso 0.5 1 calc R U P B 1
C77 C 0.2115(6) 0.5288(3) 0.1946(7) 0.056(3) Uani 0.5 1 d D U P B 1
H77A H 0.271066 0.523962 0.198962 0.084 Uiso 0.5 1 calc R U P B 1
H77B H 0.180205 0.525952 0.142203 0.084 Uiso 0.5 1 calc R U P B 1
H77C H 0.192123 0.503748 0.223914 0.084 Uiso 0.5 1 calc R U P B 1
C74 C 0.1243(5) 0.6144(3) 0.2198(6) 0.064(3) Uani 0.5 1 d D U P B -1
H74A H 0.083191 0.598233 0.241067 0.096 Uiso 0.5 1 calc R U P B -1
H74B H 0.098217 0.622950 0.167700 0.096 Uiso 0.5 1 calc R U P B -1
H74C H 0.144390 0.644293 0.248037 0.096 Uiso 0.5 1 calc R U P B -1
C76 C 0.1675(7) 0.5297(3) 0.1900(8) 0.089(4) Uani 0.5 1 d D U P B -1
H76A H 0.183708 0.525317 0.143426 0.133 Uiso 0.5 1 calc R U P B -1
H76B H 0.106615 0.527958 0.179809 0.133 Uiso 0.5 1 calc R U P B -1
H76C H 0.192712 0.503737 0.225110 0.133 Uiso 0.5 1 calc R U P B -1
C73 C 0.2413(3) 0.60955(19) 0.1755(3) 0.0555(12) Uani 1 1 d D . . . .
H73A H 0.252332 0.642721 0.195892 0.083 Uiso 1 1 calc R U . . .
H73B H 0.205411 0.611360 0.124510 0.083 Uiso 1 1 calc R U . . .
H73C H 0.294127 0.593732 0.175039 0.083 Uiso 1 1 calc R U . . .
C34 C 0.7709(4) 0.9956(2) 0.6009(3) 0.0668(18) Uani 0.85 1 d D U P A 1
H34A H 0.726296 0.979113 0.617161 0.100 Uiso 0.85 1 calc R U P A 1
H34B H 0.753944 1.029247 0.585897 0.100 Uiso 0.85 1 calc R U P A 1
H34C H 0.821781 0.996095 0.642003 0.100 Uiso 0.85 1 calc R U P A 1
C36A C 0.7561(16) 0.9606(10) 0.4510(3) 0.081(5) Uani 0.15 1 d D U P A 2
H36D H 0.798908 0.943723 0.432686 0.122 Uiso 0.15 1 calc R U P A 2
H36E H 0.744135 0.992547 0.426483 0.122 Uiso 0.15 1 calc R U P A 2
H36F H 0.705153 0.940780 0.439851 0.122 Uiso 0.15 1 calc R U P A 2
C34A C 0.7183(11) 0.9930(10) 0.5611(15) 0.073(5) Uani 0.15 1 d D U P A 2
H34D H 0.668351 0.972226 0.549052 0.109 Uiso 0.15 1 calc R U P A 2
H34E H 0.705296 1.024662 0.535996 0.109 Uiso 0.15 1 calc R U P A 2
H34F H 0.736606 0.998063 0.615066 0.109 Uiso 0.15 1 calc R U P A 2
C33 C 0.8586(3) 0.99418(18) 0.5132(3) 0.0441(13) Uani 0.85 1 d D U P A 1
H33A H 0.909163 0.992480 0.554528 0.066 Uiso 0.85 1 calc R U P A 1
H33B H 0.843413 1.028574 0.501894 0.066 Uiso 0.85 1 calc R U P A 1
H33C H 0.868924 0.978390 0.469169 0.066 Uiso 0.85 1 calc R U P A 1
C35 C 0.8614(11) 1.0030(8) 0.5490(15) 0.052(5) Uani 0.15 1 d D U P A 2
H35A H 0.893884 1.000425 0.601041 0.078 Uiso 0.15 1 calc R U P A 2
H35B H 0.840966 1.036685 0.538738 0.078 Uiso 0.15 1 calc R U P A 2
H35C H 0.896809 0.994581 0.516212 0.078 Uiso 0.15 1 calc R U P A 2


_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
Dy1 O10 2.302(2) . ?
Dy1 O9 2.337(2) . ?
Dy1 O3 2.359(2) . ?
Dy1 O5 2.666(2) . ?
Dy1 O4 2.286(2) . ?
Dy1 O11 2.890(2) . ?
Dy1 O13 2.324(2) . ?
Dy1 O15 2.408(2) . ?
Dy1 O14 2.426(2) . ?
Fe1 O3 2.052(2) . ?
Fe1 O1 1.914(2) . ?
Fe1 O4 2.042(2) . ?
Fe1 O6 1.933(2) . ?
Fe1 N1 2.171(3) . ?
Fe1 N2 2.204(3) . ?
Fe2 O10 2.004(2) . ?
Fe2 O7 1.922(2) . ?
Fe2 O9 2.069(2) . ?
Fe2 O12 1.949(2) . ?
Fe2 N4 2.182(3) . ?
Fe2 N3 2.124(3) . ?
O10 C60 1.343(4) . ?
O7 C41 1.308(4) . ?
O9 C59 1.358(4) . ?
O3 C19 1.343(4) . ?
O1 C1 1.327(4) . ?
O5 C21 1.377(4) . ?
O5 C22 1.443(4) . ?
O4 C20 1.345(4) . ?
O11 C61 1.367(4) . ?
O11 C62 1.436(4) . ?
O12 C80 1.336(4) . ?
O6 C40 1.332(4) . ?
O13 H13A 0.8704 . ?
O13 H13B 0.8704 . ?
N4 C69 1.418(4) . ?
N4 C68 1.293(4) . ?
O8 C42 1.374(4) . ?
O8 C43 1.420(5) . ?
O15 N5 1.288(4) . ?
N3 C49 1.284(4) . ?
N3 C50 1.427(4) . ?
N1 C9 1.287(4) . ?
N1 C10 1.412(4) . ?
O14 N5 1.273(4) . ?
N2 C28 1.285(4) . ?
N2 C29 1.422(4) . ?
O2 C2 1.365(4) . ?
O2 C3 1.425(5) . ?
O16 N5 1.214(4) . ?
C23 H23 0.9500 . ?
C23 C21 1.382(5) . ?
C23 C24 1.406(5) . ?
C67 C68 1.456(4) . ?
C67 C60 1.394(5) . ?
C67 C66 1.406(5) . ?
C41 C48 1.412(5) . ?
C41 C42 1.421(5) . ?
C61 C63 1.378(5) . ?
C61 C60 1.399(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.442(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.397(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.437(5) . ?
C19 C18 1.400(4) . ?
C19 C10 1.401(4) . ?
C48 C47 1.423(5) . ?
C59 C50 1.408(5) . ?
C59 C58 1.386(5) . ?
C69 C80 1.397(5) . ?
C69 C70 1.387(5) . ?
C68 H68 0.9500 . ?
C50 C51 1.383(5) . ?
C21 C20 1.413(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(5) . ?
C57 C52 1.397(5) . ?
C64 C66 1.384(5) . ?
C64 C65 1.515(5) . ?
C80 C79 1.395(5) . ?
C24 C26 1.379(5) . ?
C24 C25 1.505(5) . ?
C2 C1 1.413(5) . ?
C2 C4 1.375(5) . ?
C66 H66 0.9500 . ?
C27 C28 1.454(4) . ?
C27 C26 1.407(4) . ?
C27 C20 1.393(4) . ?
C1 C8 1.404(5) . ?
C47 H47 0.9500 . ?
C47 C45 1.374(5) . ?
C28 H28 0.9500 . ?
C8 C7 1.413(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 H26 0.9500 . ?
C7 H7 0.9500 . ?
C7 C5 1.380(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.397(5) . ?
C71 C72 1.529(3) . ?
C71 C78 1.393(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.380(5) . ?
C58 H58 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.392(5) . ?
C17 H17 0.9500 . ?
C17 C12 1.409(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(5) . ?
C12 C11 1.379(5) . ?
C12 C13 1.533(5) . ?
C10 C11 1.410(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.395(5) . ?
C30 C31 1.403(5) . ?
C40 C39 1.404(5) . ?
C40 C29 1.395(5) . ?
C11 H11 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.380(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C52 C53 1.536(5) . ?
C45 C44 1.408(6) . ?
C45 C46 1.506(5) . ?
C42 C44 1.373(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C5 C6 1.495(5) . ?
C53 C56 1.535(5) . ?
C53 C54 1.531(5) . ?
C53 C55 1.526(6) . ?
C44 H44 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C72 C75 1.527(3) . ?
C72 C77 1.531(3) . ?
C72 C74 1.532(3) . ?
C72 C76 1.531(3) . ?
C72 C73 1.528(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C31 1.401(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C31 C32 1.525(3) . ?
C13 C16 1.533(5) . ?
C13 C15 1.532(6) . ?
C13 C14 1.524(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C78 H78 0.9500 . ?
C78 C79 1.377(6) . ?
C79 H79 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C32 C36 1.522(3) . ?
C32 C34 1.527(3) . ?
C32 C36A 1.525(3) . ?
C32 C34A 1.524(3) . ?
C32 C33 1.524(3) . ?
C32 C35 1.524(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C74 0.755(12) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C76 0.715(12) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Dy1 O9 65.82(7) . . ?
O10 Dy1 O3 123.13(8) . . ?
O10 Dy1 O5 73.60(8) . . ?
O10 Dy1 O11 57.43(7) . . ?
O10 Dy1 O13 142.01(9) . . ?
O10 Dy1 O15 84.56(9) . . ?
O10 Dy1 O14 130.86(8) . . ?
O9 Dy1 O3 162.40(8) . . ?
O9 Dy1 O5 72.88(7) . . ?
O9 Dy1 O11 116.18(7) . . ?
O9 Dy1 O15 78.13(8) . . ?
O9 Dy1 O14 80.25(8) . . ?
O3 Dy1 O5 123.03(7) . . ?
O3 Dy1 O11 66.88(7) . . ?
O3 Dy1 O15 87.37(8) . . ?
O3 Dy1 O14 83.10(8) . . ?
O5 Dy1 O11 113.14(7) . . ?
O4 Dy1 O10 86.60(7) . . ?
O4 Dy1 O9 132.25(8) . . ?
O4 Dy1 O3 65.30(7) . . ?
O4 Dy1 O5 61.91(7) . . ?
O4 Dy1 O11 71.94(7) . . ?
O4 Dy1 O13 83.70(8) . . ?
O4 Dy1 O15 139.75(8) . . ?
O4 Dy1 O14 141.35(8) . . ?
O13 Dy1 O9 94.73(8) . . ?
O13 Dy1 O3 85.33(8) . . ?
O13 Dy1 O5 69.43(8) . . ?
O13 Dy1 O11 148.66(8) . . ?
O13 Dy1 O15 124.80(9) . . ?
O13 Dy1 O14 71.55(9) . . ?
O15 Dy1 O5 148.91(8) . . ?
O15 Dy1 O11 70.23(8) . . ?
O15 Dy1 O14 53.26(9) . . ?
O14 Dy1 O5 129.81(8) . . ?
O14 Dy1 O11 116.67(8) . . ?
O3 Fe1 N1 76.07(9) . . ?
O3 Fe1 N2 119.82(9) . . ?
O1 Fe1 O3 139.04(10) . . ?
O1 Fe1 O4 88.43(9) . . ?
O1 Fe1 O6 112.05(11) . . ?
O1 Fe1 N1 83.85(10) . . ?
O1 Fe1 N2 93.13(10) . . ?
O4 Fe1 O3 75.52(8) . . ?
O4 Fe1 N1 125.58(9) . . ?
O4 Fe1 N2 79.85(9) . . ?
O6 Fe1 O3 99.19(10) . . ?
O6 Fe1 O4 150.09(10) . . ?
O6 Fe1 N1 79.81(10) . . ?
O6 Fe1 N2 77.56(10) . . ?
N1 Fe1 N2 154.12(10) . . ?
O10 Fe2 O9 76.45(9) . . ?
O10 Fe2 N4 80.81(9) . . ?
O10 Fe2 N3 120.43(10) . . ?
O7 Fe2 O10 90.95(10) . . ?
O7 Fe2 O9 148.01(10) . . ?
O7 Fe2 O12 111.91(11) . . ?
O7 Fe2 N4 87.50(10) . . ?
O7 Fe2 N3 84.42(10) . . ?
O9 Fe2 N4 118.47(9) . . ?
O9 Fe2 N3 77.32(9) . . ?
O12 Fe2 O10 147.79(11) . . ?
O12 Fe2 O9 92.74(10) . . ?
O12 Fe2 N4 77.99(10) . . ?
O12 Fe2 N3 85.41(11) . . ?
N3 Fe2 N4 157.30(10) . . ?
Fe2 O10 Dy1 110.23(9) . . ?
C60 O10 Dy1 125.88(18) . . ?
C60 O10 Fe2 123.88(19) . . ?
C41 O7 Fe2 135.9(2) . . ?
Fe2 O9 Dy1 106.59(9) . . ?
C59 O9 Dy1 128.23(19) . . ?
C59 O9 Fe2 111.88(18) . . ?
Fe1 O3 Dy1 107.31(9) . . ?
C19 O3 Dy1 128.58(19) . . ?
C19 O3 Fe1 113.64(18) . . ?
C1 O1 Fe1 129.6(2) . . ?
C21 O5 Dy1 109.84(18) . . ?
C21 O5 C22 117.7(3) . . ?
C22 O5 Dy1 129.35(19) . . ?
Fe1 O4 Dy1 110.43(9) . . ?
C20 O4 Dy1 121.51(18) . . ?
C20 O4 Fe1 127.96(19) . . ?
C61 O11 Dy1 107.85(18) . . ?
C61 O11 C62 117.7(3) . . ?
C62 O11 Dy1 129.93(19) . . ?
C80 O12 Fe2 118.7(2) . . ?
C40 O6 Fe1 119.5(2) . . ?
Dy1 O13 H13A 127.8 . . ?
Dy1 O13 H13B 127.7 . . ?
H13A O13 H13B 104.5 . . ?
C69 N4 Fe2 111.1(2) . . ?
C68 N4 Fe2 124.6(2) . . ?
C68 N4 C69 122.9(3) . . ?
C42 O8 C43 114.2(3) . . ?
N5 O15 Dy1 95.7(2) . . ?
C49 N3 Fe2 128.5(2) . . ?
C49 N3 C50 121.2(3) . . ?
C50 N3 Fe2 110.2(2) . . ?
C9 N1 Fe1 124.0(2) . . ?
C9 N1 C10 123.2(3) . . ?
C10 N1 Fe1 110.9(2) . . ?
N5 O14 Dy1 95.3(2) . . ?
C28 N2 Fe1 127.0(2) . . ?
C28 N2 C29 121.5(3) . . ?
C29 N2 Fe1 110.8(2) . . ?
C2 O2 C3 115.4(3) . . ?
C21 C23 H23 119.7 . . ?
C21 C23 C24 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C60 C67 C68 121.9(3) . . ?
C60 C67 C66 119.1(3) . . ?
C66 C67 C68 118.9(3) . . ?
O14 N5 O15 115.6(3) . . ?
O16 N5 O15 121.6(4) . . ?
O16 N5 O14 122.8(4) . . ?
O7 C41 C48 123.2(3) . . ?
O7 C41 C42 119.7(3) . . ?
C48 C41 C42 117.1(3) . . ?
O11 C61 C63 126.5(3) . . ?
O11 C61 C60 112.9(3) . . ?
C63 C61 C60 120.6(3) . . ?
N1 C9 H9 117.6 . . ?
N1 C9 C8 124.8(3) . . ?
C8 C9 H9 117.6 . . ?
C61 C63 H63 119.6 . . ?
C61 C63 C64 120.9(3) . . ?
C64 C63 H63 119.6 . . ?
N3 C49 H49 117.3 . . ?
N3 C49 C48 125.3(3) . . ?
C48 C49 H49 117.3 . . ?
O3 C19 C18 122.5(3) . . ?
O3 C19 C10 118.6(3) . . ?
C18 C19 C10 118.9(3) . . ?
C41 C48 C49 121.8(3) . . ?
C41 C48 C47 120.2(3) . . ?
C47 C48 C49 118.1(3) . . ?
O9 C59 C50 117.8(3) . . ?
O9 C59 C58 123.8(3) . . ?
C58 C59 C50 118.4(3) . . ?
C80 C69 N4 112.6(3) . . ?
C70 C69 N4 126.6(3) . . ?
C70 C69 C80 120.7(3) . . ?
N4 C68 C67 123.8(3) . . ?
N4 C68 H68 118.1 . . ?
C67 C68 H68 118.1 . . ?
O10 C60 C67 123.3(3) . . ?
O10 C60 C61 117.3(3) . . ?
C67 C60 C61 119.4(3) . . ?
C59 C50 N3 113.8(3) . . ?
C51 C50 N3 125.6(3) . . ?
C51 C50 C59 120.6(3) . . ?
O5 C21 C23 126.3(3) . . ?
O5 C21 C20 113.1(3) . . ?
C23 C21 C20 120.5(3) . . ?
C58 C57 H57 119.0 . . ?
C58 C57 C52 121.9(3) . . ?
C52 C57 H57 119.0 . . ?
C63 C64 C65 120.7(3) . . ?
C66 C64 C63 118.5(3) . . ?
C66 C64 C65 120.8(3) . . ?
O12 C80 C69 119.5(3) . . ?
O12 C80 C79 122.2(3) . . ?
C79 C80 C69 118.2(3) . . ?
C23 C24 C25 121.1(3) . . ?
C26 C24 C23 118.4(3) . . ?
C26 C24 C25 120.4(3) . . ?
O2 C2 C1 114.0(3) . . ?
O2 C2 C4 124.7(3) . . ?
C4 C2 C1 121.3(3) . . ?
C67 C66 H66 119.3 . . ?
C64 C66 C67 121.5(3) . . ?
C64 C66 H66 119.3 . . ?
C26 C27 C28 118.6(3) . . ?
C20 C27 C28 122.0(3) . . ?
C20 C27 C26 119.1(3) . . ?
O1 C1 C2 118.7(3) . . ?
O1 C1 C8 123.4(3) . . ?
C8 C1 C2 117.9(3) . . ?
C48 C47 H47 119.0 . . ?
C45 C47 C48 121.9(4) . . ?
C45 C47 H47 119.0 . . ?
N2 C28 C27 124.3(3) . . ?
N2 C28 H28 117.8 . . ?
C27 C28 H28 117.8 . . ?
C1 C8 C9 122.3(3) . . ?
C1 C8 C7 119.7(3) . . ?
C7 C8 C9 117.9(3) . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C26 C27 122.1(3) . . ?
C24 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C8 C7 H7 119.2 . . ?
C5 C7 C8 121.6(3) . . ?
C5 C7 H7 119.2 . . ?
O4 C20 C21 117.1(3) . . ?
O4 C20 C27 123.5(3) . . ?
C27 C20 C21 119.2(3) . . ?
C69 C70 H70 119.4 . . ?
C69 C70 C71 121.3(3) . . ?
C71 C70 H70 119.4 . . ?
C70 C71 C72 123.2(3) . . ?
C78 C71 C70 117.1(3) . . ?
C78 C71 C72 119.6(3) . . ?
O11 C62 H62A 109.5 . . ?
O11 C62 H62B 109.5 . . ?
O11 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C59 C58 C57 120.3(3) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.5(3) . . ?
C52 C51 H51 119.3 . . ?
C18 C17 H17 119.0 . . ?
C18 C17 C12 122.1(3) . . ?
C12 C17 H17 119.0 . . ?
C2 C4 H4 119.4 . . ?
C2 C4 C5 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C17 C12 C13 118.9(3) . . ?
C11 C12 C17 117.5(3) . . ?
C11 C12 C13 123.5(3) . . ?
C19 C10 N1 113.1(3) . . ?
C19 C10 C11 119.9(3) . . ?
C11 C10 N1 127.0(3) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(3) . . ?
C31 C30 H30 119.6 . . ?
O6 C40 C39 121.5(3) . . ?
O6 C40 C29 119.9(3) . . ?
C29 C40 C39 118.6(3) . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C57 C52 C53 123.4(3) . . ?
C51 C52 C57 117.3(3) . . ?
C51 C52 C53 119.3(3) . . ?
C30 C29 N2 126.9(3) . . ?
C30 C29 C40 121.0(3) . . ?
C40 C29 N2 112.1(3) . . ?
C47 C45 C44 117.3(3) . . ?
C47 C45 C46 121.9(4) . . ?
C44 C45 C46 120.8(4) . . ?
O8 C42 C41 120.2(3) . . ?
C44 C42 O8 118.7(3) . . ?
C44 C42 C41 120.9(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C7 C5 C4 118.3(3) . . ?
C7 C5 C6 122.6(4) . . ?
C4 C5 C6 119.1(3) . . ?
C56 C53 C52 109.6(3) . . ?
C54 C53 C52 112.1(3) . . ?
C54 C53 C56 107.7(3) . . ?
C55 C53 C52 109.3(3) . . ?
C55 C53 C56 109.5(3) . . ?
C55 C53 C54 108.7(3) . . ?
C45 C44 H44 118.8 . . ?
C42 C44 C45 122.4(3) . . ?
C42 C44 H44 118.8 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C71 C72 C77 105.4(5) . . ?
C71 C72 C74 104.8(5) . . ?
C71 C72 C76 116.3(6) . . ?
C75 C72 C71 108.3(5) . . ?
C75 C72 C77 111.9(3) . . ?
C75 C72 C74 28.6(4) . . ?
C75 C72 C76 84.9(6) . . ?
C75 C72 C73 120.1(6) . . ?
C77 C72 C74 137.4(5) . . ?
C77 C72 C76 27.0(4) . . ?
C76 C72 C74 111.1(3) . . ?
C73 C72 C71 111.9(3) . . ?
C73 C72 C77 97.9(6) . . ?
C73 C72 C74 97.9(5) . . ?
C73 C72 C76 113.0(7) . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C39 C38 H38 118.7 . . ?
C39 C38 C31 122.6(3) . . ?
C31 C38 H38 118.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C30 C31 C32 123.8(3) . . ?
C38 C31 C30 117.2(3) . . ?
C38 C31 C32 118.9(3) . . ?
C16 C13 C12 108.2(3) . . ?
C15 C13 C12 110.8(3) . . ?
C15 C13 C16 108.4(3) . . ?
C14 C13 C12 112.4(3) . . ?
C14 C13 C16 108.4(3) . . ?
C14 C13 C15 108.5(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C71 C78 H78 118.9 . . ?
C79 C78 C71 122.2(3) . . ?
C79 C78 H78 118.9 . . ?
C80 C79 H79 119.8 . . ?
C78 C79 C80 120.4(4) . . ?
C78 C79 H79 119.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C31 C32 C34 109.7(3) . . ?
C31 C32 C36A 98.8(11) . . ?
C31 C32 C34A 120.2(12) . . ?
C36 C32 C31 113.3(3) . . ?
C36 C32 C34 107.8(2) . . ?
C36 C32 C33 108.1(2) . . ?
C34A C32 C36A 107.6(3) . . ?
C33 C32 C31 110.4(3) . . ?
C33 C32 C34 107.3(2) . . ?
C35 C32 C31 113.8(11) . . ?
C35 C32 C36A 107.5(3) . . ?
C35 C32 C34A 107.8(3) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C72 C75 H75A 109.4 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C75 C72 76.1(3) . . ?
C74 C75 H75A 154.5 . . ?
C74 C75 H75B 47.3 . . ?
C74 C75 H75C 91.0 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C77 C72 76.5(3) . . ?
C76 C77 H77A 174.0 . . ?
C76 C77 H77B 67.9 . . ?
C76 C77 H77C 67.3 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
C75 C74 C72 75.4(3) . . ?
C75 C74 H74A 43.0 . . ?
C75 C74 H74B 98.0 . . ?
C75 C74 H74C 147.8 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C76 H76A 109.5 . . ?
C72 C76 H76B 109.5 . . ?
C72 C76 H76C 109.5 . . ?
C77 C76 C72 76.5(3) . . ?
C77 C76 H76A 65.8 . . ?
C77 C76 H76B 173.7 . . ?
C77 C76 H76C 69.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C36A H36D 109.5 . . ?
C32 C36A H36E 109.5 . . ?
C32 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C32 C34A H34D 109.5 . . ?
C32 C34A H34E 109.5 . . ?
C32 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O10 C60 C67 136.9(3) . . . . ?
Dy1 O10 C60 C61 -41.2(4) . . . . ?
Dy1 O9 C59 C50 110.5(3) . . . . ?
Dy1 O9 C59 C58 -68.3(4) . . . . ?
Dy1 O3 C19 C18 -64.9(4) . . . . ?
Dy1 O3 C19 C10 115.4(3) . . . . ?
Dy1 O5 C21 C23 -148.6(3) . . . . ?
Dy1 O5 C21 C20 27.6(3) . . . . ?
Dy1 O4 C20 C21 -34.8(3) . . . . ?
Dy1 O4 C20 C27 141.1(2) . . . . ?
Dy1 O11 C61 C63 -151.5(3) . . . . ?
Dy1 O11 C61 C60 26.8(3) . . . . ?
Dy1 O15 N5 O14 4.4(3) . . . . ?
Dy1 O15 N5 O16 -175.3(3) . . . . ?
Dy1 O14 N5 O15 -4.4(3) . . . . ?
Dy1 O14 N5 O16 175.3(3) . . . . ?
Fe1 O3 C19 C18 155.2(3) . . . . ?
Fe1 O3 C19 C10 -24.5(4) . . . . ?
Fe1 O1 C1 C2 -152.2(3) . . . . ?
Fe1 O1 C1 C8 30.0(5) . . . . ?
Fe1 O4 C20 C21 149.2(2) . . . . ?
Fe1 O4 C20 C27 -34.9(4) . . . . ?
Fe1 O6 C40 C39 178.4(3) . . . . ?
Fe1 O6 C40 C29 -2.0(4) . . . . ?
Fe1 N1 C9 C8 -15.6(5) . . . . ?
Fe1 N1 C10 C19 15.9(3) . . . . ?
Fe1 N1 C10 C11 -162.2(3) . . . . ?
Fe1 N2 C28 C27 15.4(4) . . . . ?
Fe1 N2 C29 C30 -174.9(3) . . . . ?
Fe1 N2 C29 C40 3.0(3) . . . . ?
Fe2 O10 C60 C67 -42.6(4) . . . . ?
Fe2 O10 C60 C61 139.3(2) . . . . ?
Fe2 O7 C41 C48 11.2(5) . . . . ?
Fe2 O7 C41 C42 -167.8(3) . . . . ?
Fe2 O9 C59 C50 -24.6(3) . . . . ?
Fe2 O9 C59 C58 156.7(3) . . . . ?
Fe2 O12 C80 C69 -2.2(4) . . . . ?
Fe2 O12 C80 C79 -179.9(3) . . . . ?
Fe2 N4 C69 C80 -1.3(3) . . . . ?
Fe2 N4 C69 C70 178.0(3) . . . . ?
Fe2 N4 C68 C67 16.0(4) . . . . ?
Fe2 N3 C49 C48 -0.4(5) . . . . ?
Fe2 N3 C50 C59 18.6(3) . . . . ?
Fe2 N3 C50 C51 -158.4(3) . . . . ?
O7 C41 C48 C49 -0.9(5) . . . . ?
O7 C41 C48 C47 179.2(3) . . . . ?
O7 C41 C42 O8 2.5(5) . . . . ?
O7 C41 C42 C44 178.8(3) . . . . ?
O9 C59 C50 N3 3.5(4) . . . . ?
O9 C59 C50 C51 -179.4(3) . . . . ?
O9 C59 C58 C57 177.8(3) . . . . ?
O3 C19 C18 C17 177.0(3) . . . . ?
O3 C19 C10 N1 4.7(4) . . . . ?
O3 C19 C10 C11 -177.1(3) . . . . ?
O1 C1 C8 C9 1.4(5) . . . . ?
O1 C1 C8 C7 179.3(3) . . . . ?
O5 C21 C20 O4 -1.0(4) . . . . ?
O5 C21 C20 C27 -177.0(3) . . . . ?
O11 C61 C63 C64 177.2(3) . . . . ?
O11 C61 C60 O10 -0.2(4) . . . . ?
O11 C61 C60 C67 -178.4(3) . . . . ?
O12 C80 C79 C78 175.5(3) . . . . ?
O6 C40 C39 C38 -177.5(3) . . . . ?
O6 C40 C29 N2 -1.0(4) . . . . ?
O6 C40 C29 C30 177.0(3) . . . . ?
N4 C69 C80 O12 2.3(4) . . . . ?
N4 C69 C80 C79 -179.9(3) . . . . ?
N4 C69 C70 C71 -177.6(3) . . . . ?
O8 C42 C44 C45 178.7(4) . . . . ?
N3 C49 C48 C41 -3.8(6) . . . . ?
N3 C49 C48 C47 176.1(4) . . . . ?
N3 C50 C51 C52 178.9(3) . . . . ?
N1 C9 C8 C1 -6.1(6) . . . . ?
N1 C9 C8 C7 175.9(3) . . . . ?
N1 C10 C11 C12 177.8(3) . . . . ?
O2 C2 C1 O1 0.4(5) . . . . ?
O2 C2 C1 C8 178.4(3) . . . . ?
O2 C2 C4 C5 -179.3(4) . . . . ?
C23 C21 C20 O4 175.5(3) . . . . ?
C23 C21 C20 C27 -0.5(5) . . . . ?
C23 C24 C26 C27 -1.7(5) . . . . ?
C41 C48 C47 C45 1.9(6) . . . . ?
C41 C42 C44 C45 2.3(6) . . . . ?
C61 C63 C64 C66 0.5(5) . . . . ?
C61 C63 C64 C65 -179.2(3) . . . . ?
C9 N1 C10 C19 -179.6(3) . . . . ?
C9 N1 C10 C11 2.3(5) . . . . ?
C9 C8 C7 C5 177.6(4) . . . . ?
C63 C61 C60 O10 178.2(3) . . . . ?
C63 C61 C60 C67 0.0(5) . . . . ?
C63 C64 C66 C67 1.0(5) . . . . ?
C49 N3 C50 C59 -164.4(3) . . . . ?
C49 N3 C50 C51 18.6(5) . . . . ?
C49 C48 C47 C45 -178.0(4) . . . . ?
C19 C18 C17 C12 0.4(5) . . . . ?
C19 C10 C11 C12 -0.2(5) . . . . ?
C48 C41 C42 O8 -176.6(3) . . . . ?
C48 C41 C42 C44 -0.3(5) . . . . ?
C48 C47 C45 C44 0.1(6) . . . . ?
C48 C47 C45 C46 -179.6(4) . . . . ?
C59 C50 C51 C52 2.1(5) . . . . ?
C69 N4 C68 C67 -178.4(3) . . . . ?
C69 C80 C79 C78 -2.3(5) . . . . ?
C69 C70 C71 C72 174.2(3) . . . . ?
C69 C70 C71 C78 -2.5(5) . . . . ?
C68 N4 C69 C80 -168.7(3) . . . . ?
C68 N4 C69 C70 10.7(5) . . . . ?
C68 C67 C60 O10 1.3(5) . . . . ?
C68 C67 C60 C61 179.3(3) . . . . ?
C68 C67 C66 C64 -179.9(3) . . . . ?
C60 C67 C68 N4 10.9(5) . . . . ?
C60 C67 C66 C64 -2.0(5) . . . . ?
C60 C61 C63 C64 -1.0(5) . . . . ?
C50 N3 C49 C48 -176.8(3) . . . . ?
C50 C59 C58 C57 -0.9(5) . . . . ?
C50 C51 C52 C57 -2.1(5) . . . . ?
C50 C51 C52 C53 179.1(3) . . . . ?
C21 C23 C24 C26 2.8(5) . . . . ?
C21 C23 C24 C25 -174.4(3) . . . . ?
C57 C52 C53 C56 131.7(4) . . . . ?
C57 C52 C53 C54 12.2(5) . . . . ?
C57 C52 C53 C55 -108.4(4) . . . . ?
C80 C69 C70 C71 1.7(5) . . . . ?
C24 C23 C21 O5 174.3(3) . . . . ?
C24 C23 C21 C20 -1.7(5) . . . . ?
C2 C1 C8 C9 -176.4(3) . . . . ?
C2 C1 C8 C7 1.5(5) . . . . ?
C2 C4 C5 C7 0.4(6) . . . . ?
C2 C4 C5 C6 -179.1(4) . . . . ?
C66 C67 C68 N4 -171.2(3) . . . . ?
C66 C67 C60 O10 -176.6(3) . . . . ?
C66 C67 C60 C61 1.4(5) . . . . ?
C1 C2 C4 C5 0.7(6) . . . . ?
C1 C8 C7 C5 -0.4(6) . . . . ?
C47 C45 C44 C42 -2.2(6) . . . . ?
C28 N2 C29 C30 14.2(5) . . . . ?
C28 N2 C29 C40 -168.0(3) . . . . ?
C28 C27 C26 C24 -173.7(3) . . . . ?
C28 C27 C20 O4 -1.2(5) . . . . ?
C28 C27 C20 C21 174.6(3) . . . . ?
C8 C7 C5 C4 -0.5(6) . . . . ?
C8 C7 C5 C6 179.0(4) . . . . ?
C22 O5 C21 C23 13.2(5) . . . . ?
C22 O5 C21 C20 -170.5(3) . . . . ?
C26 C27 C28 N2 -177.3(3) . . . . ?
C26 C27 C20 O4 -174.2(3) . . . . ?
C26 C27 C20 C21 1.6(4) . . . . ?
C20 C27 C28 N2 9.6(5) . . . . ?
C20 C27 C26 C24 -0.5(5) . . . . ?
C70 C69 C80 O12 -177.1(3) . . . . ?
C70 C69 C80 C79 0.7(5) . . . . ?
C70 C71 C72 C75 -106.0(6) . . . . ?
C70 C71 C72 C77 134.1(5) . . . . ?
C70 C71 C72 C74 -76.4(5) . . . . ?
C70 C71 C72 C76 160.6(6) . . . . ?
C70 C71 C72 C73 28.7(5) . . . . ?
C70 C71 C78 C79 1.0(6) . . . . ?
C71 C72 C75 C74 87.4(15) . . . . ?
C71 C72 C77 C76 118.2(19) . . . . ?
C71 C72 C74 C75 -101.2(14) . . . . ?
C71 C72 C76 C77 -71(2) . . . . ?
C71 C78 C79 C80 1.4(6) . . . . ?
C62 O11 C61 C63 7.0(5) . . . . ?
C62 O11 C61 C60 -174.7(3) . . . . ?
C18 C19 C10 N1 -175.0(3) . . . . ?
C18 C19 C10 C11 3.3(5) . . . . ?
C18 C17 C12 C11 2.6(5) . . . . ?
C18 C17 C12 C13 -175.2(3) . . . . ?
C58 C59 C50 N3 -177.8(3) . . . . ?
C58 C59 C50 C51 -0.6(5) . . . . ?
C58 C57 C52 C51 0.5(5) . . . . ?
C58 C57 C52 C53 179.3(3) . . . . ?
C51 C52 C53 C56 -49.6(5) . . . . ?
C51 C52 C53 C54 -169.1(3) . . . . ?
C51 C52 C53 C55 70.3(4) . . . . ?
C17 C12 C11 C10 -2.7(5) . . . . ?
C17 C12 C13 C16 63.6(4) . . . . ?
C17 C12 C13 C15 -55.0(5) . . . . ?
C17 C12 C13 C14 -176.6(4) . . . . ?
C4 C2 C1 O1 -179.6(3) . . . . ?
C4 C2 C1 C8 -1.6(5) . . . . ?
C10 N1 C9 C8 -178.2(3) . . . . ?
C10 C19 C18 C17 -3.3(5) . . . . ?
C30 C31 C32 C36 -0.6(5) . . . . ?
C30 C31 C32 C34 119.9(4) . . . . ?
C30 C31 C32 C36A -36.8(11) . . . . ?
C30 C31 C32 C34A 79.6(12) . . . . ?
C30 C31 C32 C33 -122.0(4) . . . . ?
C30 C31 C32 C35 -150.4(11) . . . . ?
C40 C39 C38 C31 -0.7(6) . . . . ?
C11 C12 C13 C16 -114.0(4) . . . . ?
C11 C12 C13 C15 127.3(4) . . . . ?
C11 C12 C13 C14 5.7(5) . . . . ?
C39 C40 C29 N2 178.6(3) . . . . ?
C39 C40 C29 C30 -3.4(5) . . . . ?
C39 C38 C31 C30 -0.9(5) . . . . ?
C39 C38 C31 C32 177.7(3) . . . . ?
C25 C24 C26 C27 175.5(3) . . . . ?
C52 C57 C58 C59 1.0(5) . . . . ?
C29 N2 C28 C27 -175.2(3) . . . . ?
C29 C30 C31 C38 0.4(5) . . . . ?
C29 C30 C31 C32 -178.2(3) . . . . ?
C29 C40 C39 C38 2.9(5) . . . . ?
C42 C41 C48 C49 178.1(3) . . . . ?
C42 C41 C48 C47 -1.7(5) . . . . ?
C65 C64 C66 C67 -179.4(3) . . . . ?
C43 O8 C42 C41 -73.4(4) . . . . ?
C43 O8 C42 C44 110.2(4) . . . . ?
C72 C71 C78 C79 -175.9(4) . . . . ?
C38 C31 C32 C36 -179.0(4) . . . . ?
C38 C31 C32 C34 -58.6(4) . . . . ?
C38 C31 C32 C36A 144.8(11) . . . . ?
C38 C31 C32 C34A -98.9(12) . . . . ?
C38 C31 C32 C33 59.5(4) . . . . ?
C38 C31 C32 C35 31.1(12) . . . . ?
C31 C30 C29 N2 179.5(3) . . . . ?
C31 C30 C29 C40 1.8(5) . . . . ?
C13 C12 C11 C10 175.0(3) . . . . ?
C46 C45 C44 C42 177.5(4) . . . . ?
C78 C71 C72 C75 70.6(6) . . . . ?
C78 C71 C72 C77 -49.3(6) . . . . ?
C78 C71 C72 C74 100.3(5) . . . . ?
C78 C71 C72 C76 -22.8(7) . . . . ?
C78 C71 C72 C73 -154.7(4) . . . . ?
C3 O2 C2 C1 -179.7(4) . . . . ?
C3 O2 C2 C4 0.3(6) . . . . ?
C75 C72 C77 C76 1(2) . . . . ?
C75 C72 C76 C77 -179(2) . . . . ?
C77 C72 C75 C74 -156.8(14) . . . . ?
C77 C72 C74 C75 32.6(19) . . . . ?
C74 C72 C77 C76 -16(2) . . . . ?
C74 C72 C76 C77 168.8(18) . . . . ?
C76 C72 C75 C74 -156.5(16) . . . . ?
C76 C72 C74 C75 25.1(17) . . . . ?
C73 C72 C75 C74 -42.9(15) . . . . ?
C73 C72 C77 C76 -126.4(19) . . . . ?
C73 C72 C74 C75 143.5(14) . . . . ?
C73 C72 C76 C77 60(2) . . . . ?

_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 0.000 0.000 754.5 176.2 '18 water'
2 0.000 0.500 0.500 754.5 176.2 '18 water'

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_complex-1
_database_code_depnum_ccdc_archive 'CCDC 2491963'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2025-10-23 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_audit_creation_date             2025-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H56 Dy Fe2 N4.5 O16.5, 2(H2 O), 0.5(N O)'
_chemical_formula_sum            'C60 H60 Dy Fe2 N5 O19'
_chemical_formula_weight         1429.33
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.9305(6)
_cell_length_b                   12.5854(3)
_cell_length_c                   25.8640(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.547(3)
_cell_angle_gamma                90
_cell_volume                     5649.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11309
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      77.8180
_cell_measurement_theta_min      3.8910
_shelx_estimated_absorpt_T_max   0.387
_shelx_estimated_absorpt_T_min   0.202
_exptl_absorpt_coefficient_mu    11.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23073
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.255
_diffrn_reflns_theta_min         3.531
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00   3.00   0.50    0.19    --  -38.50 114.00 -45.00  166
  2  ω   -108.00 -33.00   0.50    0.19    --  -38.50 175.00  92.00  150
  3  ω     19.00  90.00   0.50    0.19    --   49.06-114.00-136.00  142
  4  ω     55.00 119.00   0.50    0.19    --   49.06-175.00  84.00  128
  5  ω     43.00 109.00   0.50    1.12    --  107.46-114.00-136.00  132
  6  ω     55.00 149.00   0.50    1.12    --  107.46-175.00  84.00  188
  7  ω     63.00 147.00   0.50    1.12    --  107.46 175.00  92.00  168
  8  ω   -101.00 -27.00   0.50    0.19    --  -38.50 -57.00 -90.00  148
  9  ω     48.00 116.00   0.50    0.19    --   49.06  37.00  90.00  136
 10  ω     54.00  94.00   0.50    0.19    --   49.06-125.00  60.00   80
 11  ω     47.00 115.00   0.50    1.12    --  107.46 -61.00   0.00  136
 12  ω     56.00  95.00   0.50    1.12    --  107.46-125.00 -30.00   78
 13  ω     44.00 129.00   0.50    1.12    --  107.46 -77.00 120.00  170
 14  ω     40.00 104.00   0.50    1.12    --  107.46 -94.00 120.00  128
 15  ω    112.00 166.00   0.50    1.12    --  107.46  45.00 -90.00  108
 16  ω     99.00 149.00   0.50    1.12    --  107.46 125.00   0.00  100
 17  ω    105.00 166.00   0.50    1.12    --  107.46  45.00 -30.00  122
 18  ω     44.00 106.00   0.50    1.12    --  107.46 -45.00 -30.00  124
 19  ω    110.00 170.00   0.50    1.12    --  107.46  45.00  30.00  120
 20  ω    103.00 171.00   0.50    1.12    --  107.46  77.00-150.00  136
 21  ω    104.00 132.00   0.50    1.12    --  107.46 114.00 -45.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5216
_reflns_number_total             5850
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5850
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.007
_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)+(0.0348P)²+15.6847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O11-H11A = O11-H11B
 0.87 with sigma of 0.02
 O7-H7A = O7-H7B
 0.87 with sigma of 0.02
 H11A-H11B
 1.38 with sigma of 0.04
 H7A-H7B
 1.38 with sigma of 0.04
 N3-O8 \\sim N3-O12
 with sigma of 0.0002
 Dy1-H7A \\sim Dy1-H7B
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
O9 \\sim N3 \\sim N4 \\sim O10 \\sim O12: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 1.7A
3. Rigid body (RIGU) restrains
 O9, O10, O12, N4, N3, O8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: N3(0.25) O9(0.5) O10(0.25) O8(0.5) N4(0.25) O12(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C26(H26), C22(H22), C9(H9), C14(H14), C27(H27), C24(H24), C13(H13),
 C28(H28), C7(H7), C19(H19), C12(H12), C29(H29), C11(H11)
5.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C18(H18A,H18B,H18C), C6(H6A,H6B,H6C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_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
Dy1 Dy 0.250000 0.35969(2) 0.500000 0.01964(8) Uani 1 2 d DS T P . .
Fe1 Fe 0.28889(2) 0.47205(3) 0.63132(2) 0.01673(10) Uani 1 1 d . . . . .
O1 O 0.29933(12) 0.50063(15) 0.55640(8) 0.0187(4) Uani 1 1 d . . . . .
O6 O 0.24117(12) 0.34000(15) 0.58857(8) 0.0204(4) Uani 1 1 d . . . . .
O2 O 0.36933(13) 0.47022(16) 0.48271(8) 0.0236(4) Uani 1 1 d . . . . .
O4 O 0.39515(12) 0.51745(16) 0.65766(8) 0.0217(4) Uani 1 1 d . . . . .
O3 O 0.21510(13) 0.48239(16) 0.67520(9) 0.0246(5) Uani 1 1 d . . . . .
O5 O 0.49212(13) 0.68873(17) 0.69285(9) 0.0263(5) Uani 1 1 d . . . . .
O7 O 0.12670(15) 0.28222(19) 0.46527(10) 0.0342(5) Uani 1 1 d D . . . .
H7A H 0.1259(19) 0.2151(15) 0.4602(17) 0.051 Uiso 1 1 d D U . . .
H7B H 0.0941(17) 0.314(3) 0.4417(14) 0.051 Uiso 1 1 d D U . . .
O11 O 0.48321(16) 0.3702(2) 0.61414(11) 0.0430(6) Uani 1 1 d D . . . .
H11A H 0.461(3) 0.419(3) 0.6286(17) 0.065 Uiso 1 1 d D U . . .
H11B H 0.518(2) 0.342(4) 0.6399(14) 0.065 Uiso 1 1 d D U . . .
N2 N 0.32846(14) 0.34144(18) 0.68569(10) 0.0196(5) Uani 1 1 d . . . . .
N1 N 0.25730(14) 0.64019(19) 0.62545(9) 0.0200(5) Uani 1 1 d . . . . .
C1 C 0.33144(16) 0.5869(2) 0.54059(11) 0.0182(5) Uani 1 1 d . . . . .
C4 C 0.40368(18) 0.6577(2) 0.48015(12) 0.0241(6) Uani 1 1 d . . . . .
H4 H 0.430071 0.645759 0.453089 0.029 Uiso 1 1 calc R U . . .
C2 C 0.37026(17) 0.5740(2) 0.49988(11) 0.0202(6) Uani 1 1 d . . . . .
C26 C 0.27504(19) 0.1653(2) 0.70465(13) 0.0250(6) Uani 1 1 d . . . . .
H26 H 0.305769 0.163340 0.740387 0.030 Uiso 1 1 calc R U . . .
C16 C 0.43469(17) 0.5211(2) 0.70846(11) 0.0197(6) Uani 1 1 d . . . . .
C8 C 0.32679(17) 0.6894(2) 0.56028(12) 0.0219(6) Uani 1 1 d . . . . .
C15 C 0.19034(17) 0.5776(2) 0.68616(12) 0.0209(6) Uani 1 1 d . . . . .
C23 C 0.42809(17) 0.4417(2) 0.74606(12) 0.0219(6) Uani 1 1 d . . . . .
C22 C 0.47329(19) 0.4489(2) 0.79898(12) 0.0260(6) Uani 1 1 d . . . . .
H22 H 0.470113 0.393725 0.823410 0.031 Uiso 1 1 calc R U . . .
C30 C 0.23419(17) 0.2551(2) 0.61917(12) 0.0211(6) Uani 1 1 d . . . . .
C25 C 0.28040(17) 0.2518(2) 0.67184(12) 0.0214(6) Uani 1 1 d . . . . .
C9 C 0.28436(18) 0.7119(2) 0.59939(12) 0.0229(6) Uani 1 1 d . . . . .
H9 H 0.275659 0.784243 0.606530 0.027 Uiso 1 1 calc R U . . .
C14 C 0.14458(18) 0.5912(2) 0.72202(12) 0.0242(6) Uani 1 1 d . . . . .
H14 H 0.128901 0.531213 0.738969 0.029 Uiso 1 1 calc R U . . .
C27 C 0.22495(19) 0.0824(2) 0.68511(13) 0.0271(6) Uani 1 1 d . . . . .
H27 H 0.222131 0.023085 0.707246 0.033 Uiso 1 1 calc R U . . .
C5 C 0.39905(19) 0.7607(2) 0.49974(13) 0.0276(7) Uani 1 1 d . . . . .
C10 C 0.21171(17) 0.6668(2) 0.66081(12) 0.0212(6) Uani 1 1 d . . . . .
C24 C 0.37780(17) 0.3514(2) 0.73107(12) 0.0223(6) Uani 1 1 d . . . . .
H24 H 0.381336 0.295659 0.756339 0.027 Uiso 1 1 calc R U . . .
C13 C 0.12196(19) 0.6927(3) 0.73292(13) 0.0293(7) Uani 1 1 d . . . . .
H13 H 0.091347 0.701827 0.757712 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1790(2) 0.0860(3) 0.63336(13) 0.0301(7) Uani 1 1 d . . . . .
H28 H 0.144385 0.029406 0.620272 0.036 Uiso 1 1 calc R U . . .
C7 C 0.36001(19) 0.7750(2) 0.53905(13) 0.0256(6) Uani 1 1 d . . . . .
H7 H 0.355497 0.844592 0.552101 0.031 Uiso 1 1 calc R U . . .
C19 C 0.52728(18) 0.6111(2) 0.77913(13) 0.0257(6) Uani 1 1 d . . . . .
H19 H 0.560582 0.669908 0.790436 0.031 Uiso 1 1 calc R U . . .
C17 C 0.48606(18) 0.6057(2) 0.72655(12) 0.0223(6) Uani 1 1 d . . . . .
C12 C 0.1439(2) 0.7812(3) 0.70773(15) 0.0330(8) Uani 1 1 d . . . . .
H12 H 0.128056 0.850230 0.715366 0.040 Uiso 1 1 calc R U . . .
C3 C 0.41364(18) 0.4462(3) 0.44509(12) 0.0251(6) Uani 1 1 d . . . . .
H3A H 0.414572 0.369131 0.439883 0.038 Uiso 1 1 calc R U . . .
H3B H 0.466411 0.472315 0.458782 0.038 Uiso 1 1 calc R U . . .
H3C H 0.390211 0.480748 0.410915 0.038 Uiso 1 1 calc R U . . .
C29 C 0.18333(19) 0.1724(2) 0.60024(13) 0.0262(6) Uani 1 1 d . . . . .
H29 H 0.151508 0.174583 0.564833 0.031 Uiso 1 1 calc R U . . .
C20 C 0.5219(2) 0.5331(3) 0.81645(13) 0.0286(7) Uani 1 1 d . . . . .
C18 C 0.5246(2) 0.6607(3) 0.64950(13) 0.0300(7) Uani 1 1 d . . . . .
H18A H 0.492112 0.607134 0.627111 0.045 Uiso 1 1 calc R U . . .
H18B H 0.576495 0.631812 0.663668 0.045 Uiso 1 1 calc R U . . .
H18C H 0.527528 0.724043 0.628038 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1883(2) 0.7685(2) 0.67188(14) 0.0308(7) Uani 1 1 d . . . . .
H11 H 0.203014 0.828757 0.654638 0.037 Uiso 1 1 calc R U . . .
N3 N 0.250000 0.0766(3) 0.500000 0.0438(16) Uani 0.5 2 d DS TU P A 1
C6 C 0.4360(2) 0.8530(3) 0.47825(17) 0.0401(9) Uani 1 1 d . . . . .
H6A H 0.491649 0.852839 0.494537 0.060 Uiso 1 1 calc R U . . .
H6B H 0.413747 0.919777 0.486878 0.060 Uiso 1 1 calc R U . . .
H6C H 0.426745 0.846302 0.439401 0.060 Uiso 1 1 calc R U . . .
C21 C 0.5682(3) 0.5428(3) 0.87368(15) 0.0445(9) Uani 1 1 d . . . . .
H21A H 0.551784 0.606262 0.889810 0.067 Uiso 1 1 calc R U . . .
H21B H 0.623016 0.548650 0.874684 0.067 Uiso 1 1 calc R U . . .
H21C H 0.559789 0.479689 0.893714 0.067 Uiso 1 1 calc R U . . .
O9 O 0.1645(3) 0.0704(4) 0.4805(2) 0.0442(12) Uani 0.5 1 d . U P A 1
O10 O 0.2801(8) -0.0038(8) 0.5005(6) 0.0445(18) Uani 0.25 1 d . U P A -1
O8 O 0.2669(3) 0.1667(3) 0.51159(17) 0.0276(11) Uani 0.5 1 d D . P A 1
N4 N 0.2287(9) 0.0735(9) 0.5005(9) 0.0437(17) Uani 0.25 1 d . U P A -1
O12 O 0.2307(9) -0.0060(5) 0.4780(4) 0.0461(16) Uani 0.25 1 d D U P A 1


_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
Dy1 O1 2.3256(19) 2_556 ?
Dy1 O1 2.3256(19) . ?
Dy1 O6 2.3487(19) 2_556 ?
Dy1 O6 2.3488(19) . ?
Dy1 O2 2.682(2) 2_556 ?
Dy1 O2 2.682(2) . ?
Dy1 O7 2.377(2) . ?
Dy1 O7 2.377(2) 2_556 ?
Dy1 O8 2.457(3) 2_556 ?
Dy1 O8 2.457(3) . ?
Fe1 O1 2.0253(19) . ?
Fe1 O6 2.059(2) . ?
Fe1 O4 1.941(2) . ?
Fe1 O3 1.952(2) . ?
Fe1 N2 2.164(2) . ?
Fe1 N1 2.186(2) . ?
O1 C1 1.340(3) . ?
O6 C30 1.354(3) . ?
O2 C2 1.378(3) . ?
O2 C3 1.434(3) . ?
O4 C16 1.328(4) . ?
O3 C15 1.332(3) . ?
O5 C17 1.383(4) . ?
O5 C18 1.432(4) . ?
O7 H7A 0.854(18) . ?
O7 H7B 0.836(18) . ?
O11 H11A 0.867(19) . ?
O11 H11B 0.865(19) . ?
N2 C25 1.410(4) . ?
N2 C24 1.286(4) . ?
N1 C9 1.292(4) . ?
N1 C10 1.412(4) . ?
C1 C2 1.410(4) . ?
C1 C8 1.398(4) . ?
C4 H4 0.9500 . ?
C4 C2 1.372(4) . ?
C4 C5 1.402(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.399(4) . ?
C26 C27 1.387(4) . ?
C16 C23 1.420(4) . ?
C16 C17 1.409(4) . ?
C8 C9 1.438(4) . ?
C8 C7 1.407(4) . ?
C15 C14 1.395(4) . ?
C15 C10 1.402(4) . ?
C23 C22 1.408(4) . ?
C23 C24 1.442(4) . ?
C22 H22 0.9500 . ?
C22 C20 1.374(5) . ?
C30 C25 1.406(4) . ?
C30 C29 1.389(4) . ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.390(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(5) . ?
C5 C7 1.383(4) . ?
C5 C6 1.511(4) . ?
C10 C11 1.399(4) . ?
C24 H24 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.396(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(4) . ?
C7 H7 0.9500 . ?
C19 H19 0.9500 . ?
C19 C17 1.377(4) . ?
C19 C20 1.397(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.375(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C29 H29 0.9500 . ?
C20 C21 1.509(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 H11 0.9500 . ?
N3 O9 1.492(6) . ?
N3 O9 1.492(6) 2_556 ?
N3 O10 1.145(12) . ?
N3 O8 1.193(4) 2_556 ?
N3 O8 1.193(4) . ?
N3 O12 1.193(4) 2_556 ?
N3 O12 1.193(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O9 O8 1.702(7) 2_556 ?
O9 N4 1.139(16) . ?
O9 O12 1.541(15) . ?
O10 N4 1.341(17) . ?
O10 O12 0.930(11) . ?
O8 O8 0.738(8) 2_556 ?
O8 N4 1.352(13) . ?
N4 O12 1.162(17) . ?
O12 O12 1.17(2) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1 80.59(10) 2_556 . ?
O1 Dy1 O6 125.73(7) 2_556 . ?
O1 Dy1 O6 64.98(7) 2_556 2_556 ?
O1 Dy1 O6 64.97(7) . . ?
O1 Dy1 O6 125.73(7) . 2_556 ?
O1 Dy1 O2 72.15(7) 2_556 . ?
O1 Dy1 O2 61.01(6) 2_556 2_556 ?
O1 Dy1 O2 61.01(6) . . ?
O1 Dy1 O2 72.15(7) . 2_556 ?
O1 Dy1 O7 84.53(8) 2_556 . ?
O1 Dy1 O7 136.15(8) 2_556 2_556 ?
O1 Dy1 O7 136.15(8) . . ?
O1 Dy1 O7 84.53(8) . 2_556 ?
O1 Dy1 O8 131.43(10) . . ?
O1 Dy1 O8 131.43(10) 2_556 2_556 ?
O1 Dy1 O8 147.83(10) . 2_556 ?
O1 Dy1 O8 147.83(10) 2_556 . ?
O6 Dy1 O6 167.89(9) 2_556 . ?
O6 Dy1 O2 68.90(7) 2_556 . ?
O6 Dy1 O2 118.00(7) . . ?
O6 Dy1 O2 68.90(7) . 2_556 ?
O6 Dy1 O2 118.00(7) 2_556 2_556 ?
O6 Dy1 O7 82.66(8) . 2_556 ?
O6 Dy1 O7 92.36(8) . . ?
O6 Dy1 O7 92.36(8) 2_556 2_556 ?
O6 Dy1 O7 82.66(8) 2_556 . ?
O6 Dy1 O8 79.23(13) 2_556 2_556 ?
O6 Dy1 O8 88.75(13) . 2_556 ?
O6 Dy1 O8 88.75(13) 2_556 . ?
O6 Dy1 O8 79.24(13) . . ?
O2 Dy1 O2 117.52(9) . 2_556 ?
O7 Dy1 O2 148.77(8) 2_556 2_556 ?
O7 Dy1 O2 64.56(8) . 2_556 ?
O7 Dy1 O2 64.56(8) 2_556 . ?
O7 Dy1 O2 148.77(8) . . ?
O7 Dy1 O7 131.56(12) 2_556 . ?
O7 Dy1 O8 73.45(12) . . ?
O7 Dy1 O8 73.45(12) 2_556 2_556 ?
O7 Dy1 O8 58.24(12) 2_556 . ?
O7 Dy1 O8 58.24(12) . 2_556 ?
O8 Dy1 O2 124.87(14) . 2_556 ?
O8 Dy1 O2 116.99(14) 2_556 2_556 ?
O8 Dy1 O2 116.99(14) . . ?
O8 Dy1 O2 124.87(14) 2_556 . ?
O8 Dy1 O8 17.28(18) 2_556 . ?
O1 Fe1 O6 75.85(8) . . ?
O1 Fe1 N2 131.51(8) . . ?
O1 Fe1 N1 81.16(8) . . ?
O6 Fe1 N2 76.11(9) . . ?
O6 Fe1 N1 132.72(9) . . ?
O4 Fe1 O1 87.99(9) . . ?
O4 Fe1 O6 131.66(9) . . ?
O4 Fe1 O3 121.68(9) . . ?
O4 Fe1 N2 82.11(9) . . ?
O4 Fe1 N1 87.35(9) . . ?
O3 Fe1 O1 141.59(9) . . ?
O3 Fe1 O6 96.61(9) . . ?
O3 Fe1 N2 80.34(9) . . ?
O3 Fe1 N1 76.95(9) . . ?
N2 Fe1 N1 144.83(9) . . ?
Fe1 O1 Dy1 110.65(8) . . ?
C1 O1 Dy1 123.47(16) . . ?
C1 O1 Fe1 125.87(17) . . ?
Fe1 O6 Dy1 108.53(8) . . ?
C30 O6 Dy1 133.81(17) . . ?
C30 O6 Fe1 114.19(17) . . ?
C2 O2 Dy1 112.54(16) . . ?
C2 O2 C3 117.0(2) . . ?
C3 O2 Dy1 127.21(17) . . ?
C16 O4 Fe1 126.19(18) . . ?
C15 O3 Fe1 119.62(18) . . ?
C17 O5 C18 114.8(2) . . ?
Dy1 O7 H7A 116(2) . . ?
Dy1 O7 H7B 119(2) . . ?
H7A O7 H7B 113(4) . . ?
H11A O11 H11B 106(4) . . ?
C25 N2 Fe1 111.28(19) . . ?
C24 N2 Fe1 123.9(2) . . ?
C24 N2 C25 123.1(3) . . ?
C9 N1 Fe1 126.0(2) . . ?
C9 N1 C10 121.8(2) . . ?
C10 N1 Fe1 111.52(18) . . ?
O1 C1 C2 117.7(2) . . ?
O1 C1 C8 124.6(2) . . ?
C8 C1 C2 117.7(3) . . ?
C2 C4 H4 119.8 . . ?
C2 C4 C5 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
O2 C2 C1 112.4(2) . . ?
C4 C2 O2 125.4(3) . . ?
C4 C2 C1 122.2(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.1(3) . . ?
O4 C16 C23 122.5(3) . . ?
O4 C16 C17 119.8(3) . . ?
C17 C16 C23 117.7(3) . . ?
C1 C8 C9 121.9(3) . . ?
C1 C8 C7 119.6(3) . . ?
C7 C8 C9 118.4(3) . . ?
O3 C15 C14 122.3(3) . . ?
O3 C15 C10 118.4(3) . . ?
C14 C15 C10 119.2(3) . . ?
C16 C23 C24 121.6(3) . . ?
C22 C23 C16 119.6(3) . . ?
C22 C23 C24 118.7(3) . . ?
C23 C22 H22 118.9 . . ?
C20 C22 C23 122.1(3) . . ?
C20 C22 H22 118.9 . . ?
O6 C30 C25 118.1(3) . . ?
O6 C30 C29 122.3(3) . . ?
C29 C30 C25 119.6(3) . . ?
C26 C25 N2 126.8(3) . . ?
C26 C25 C30 119.8(3) . . ?
C30 C25 N2 113.3(2) . . ?
N1 C9 C8 124.4(3) . . ?
N1 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C4 C5 C6 120.4(3) . . ?
C7 C5 C4 118.2(3) . . ?
C7 C5 C6 121.4(3) . . ?
C15 C10 N1 112.6(2) . . ?
C11 C10 N1 127.0(3) . . ?
C11 C10 C15 120.4(3) . . ?
N2 C24 C23 124.2(3) . . ?
N2 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C8 C7 H7 119.0 . . ?
C5 C7 C8 122.0(3) . . ?
C5 C7 H7 119.0 . . ?
C17 C19 H19 118.8 . . ?
C17 C19 C20 122.3(3) . . ?
C20 C19 H19 118.8 . . ?
O5 C17 C16 120.7(3) . . ?
C19 C17 O5 118.5(3) . . ?
C19 C17 C16 120.6(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C22 C20 C19 117.6(3) . . ?
C22 C20 C21 122.1(3) . . ?
C19 C20 C21 120.3(3) . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
O9 N3 O9 174.0(4) . 2_556 ?
O10 N3 O9 60.5(7) . 2_556 ?
O10 N3 O9 113.6(7) . . ?
O10 N3 O8 138.4(7) . . ?
O10 N3 O8 158.8(7) . 2_556 ?
O10 N3 O12 31.3(8) . 2_556 ?
O10 N3 O12 46.9(6) . . ?
O8 N3 O9 77.8(3) 2_556 . ?
O8 N3 O9 108.1(3) . . ?
O8 N3 O9 77.8(3) . 2_556 ?
O8 N3 O9 108.1(3) 2_556 2_556 ?
O8 N3 O8 36.1(4) . 2_556 ?
O12 N3 O9 69.0(8) 2_556 2_556 ?
O12 N3 O9 69.0(8) . . ?
O12 N3 O9 105.5(8) 2_556 . ?
O12 N3 O9 105.5(8) . 2_556 ?
O12 N3 O8 166.6(6) . . ?
O12 N3 O8 133.1(5) 2_556 . ?
O12 N3 O8 166.6(6) 2_556 2_556 ?
O12 N3 O8 133.1(5) . 2_556 ?
O12 N3 O12 58.9(10) 2_556 . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 O9 O8 43.2(2) . 2_556 ?
N3 O9 O12 46.3(3) . . ?
N4 O9 N3 7.0(11) . . ?
N4 O9 O8 45.8(7) . 2_556 ?
N4 O9 O12 48.6(9) . . ?
O12 O9 O8 84.7(5) . 2_556 ?
N3 O10 N4 15.5(6) . . ?
O12 O10 N3 69.3(8) . . ?
O12 O10 N4 58.2(10) . . ?
N3 O8 Dy1 153.3(3) . . ?
N3 O8 O9 58.9(2) . 2_556 ?
N3 O8 N4 16.0(7) . . ?
O9 O8 Dy1 141.4(3) 2_556 . ?
O8 O8 Dy1 81.36(9) 2_556 . ?
O8 O8 N3 71.97(19) 2_556 . ?
O8 O8 O9 121.3(6) 2_556 2_556 ?
O8 O8 N4 63.8(8) 2_556 . ?
N4 O8 Dy1 142.3(7) . . ?
N4 O8 O9 73.8(7) . 2_556 ?
O9 N4 O10 126.3(13) . . ?
O9 N4 O8 121.9(10) . . ?
O9 N4 O12 84.1(13) . . ?
O10 N4 O8 108.5(12) . . ?
O12 N4 O10 42.9(7) . . ?
O12 N4 O8 140.8(19) . . ?
N3 O12 O9 64.7(5) . . ?
O10 O12 N3 63.9(9) . . ?
O10 O12 O9 125.4(11) . . ?
O10 O12 N4 78.9(12) . . ?
O10 O12 O12 32.5(11) . 2_556 ?
N4 O12 N3 18.9(8) . . ?
N4 O12 O9 47.3(9) . . ?
N4 O12 O12 66.5(11) . 2_556 ?
O12 O12 N3 60.6(5) 2_556 . ?
O12 O12 O9 103.5(13) 2_556 . ?

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
Dy1 O1 C1 C2 -31.2(3) . . . . ?
Dy1 O1 C1 C8 146.4(2) . . . . ?
Dy1 O6 C30 C25 135.5(2) . . . . ?
Dy1 O6 C30 C29 -44.5(4) . . . . ?
Dy1 O2 C2 C1 24.8(3) . . . . ?
Dy1 O2 C2 C4 -154.4(3) . . . . ?
Dy1 O8 N4 O9 -4(3) . . . . ?
Dy1 O8 N4 O10 156.1(8) . . . . ?
Dy1 O8 N4 O12 120.4(19) . . . . ?
Fe1 O1 C1 C2 147.2(2) . . . . ?
Fe1 O1 C1 C8 -35.2(4) . . . . ?
Fe1 O6 C30 C25 -20.5(3) . . . . ?
Fe1 O6 C30 C29 159.5(2) . . . . ?
Fe1 O4 C16 C23 39.2(4) . . . . ?
Fe1 O4 C16 C17 -141.5(2) . . . . ?
Fe1 O3 C15 C14 -172.6(2) . . . . ?
Fe1 O3 C15 C10 7.0(4) . . . . ?
Fe1 N2 C25 C26 -161.4(3) . . . . ?
Fe1 N2 C25 C30 18.1(3) . . . . ?
Fe1 N2 C24 C23 -17.0(4) . . . . ?
Fe1 N1 C9 C8 14.5(4) . . . . ?
Fe1 N1 C10 C15 -7.1(3) . . . . ?
Fe1 N1 C10 C11 172.6(3) . . . . ?
O1 C1 C2 O2 -0.6(4) . . . . ?
O1 C1 C2 C4 178.6(3) . . . . ?
O1 C1 C8 C9 -1.5(5) . . . . ?
O1 C1 C8 C7 -177.3(3) . . . . ?
O6 C30 C25 N2 0.6(4) . . . . ?
O6 C30 C25 C26 -179.8(3) . . . . ?
O6 C30 C29 C28 179.3(3) . . . . ?
O4 C16 C23 C22 178.3(3) . . . . ?
O4 C16 C23 C24 0.3(4) . . . . ?
O4 C16 C17 O5 4.2(4) . . . . ?
O4 C16 C17 C19 179.7(3) . . . . ?
O3 C15 C14 C13 178.4(3) . . . . ?
O3 C15 C10 N1 0.9(4) . . . . ?
O3 C15 C10 C11 -178.8(3) . . . . ?
N1 C10 C11 C12 -179.8(3) . . . . ?
C1 C8 C9 N1 10.9(5) . . . . ?
C1 C8 C7 C5 -1.5(5) . . . . ?
C4 C5 C7 C8 1.4(5) . . . . ?
C2 C1 C8 C9 176.1(3) . . . . ?
C2 C1 C8 C7 0.3(4) . . . . ?
C2 C4 C5 C7 -0.1(5) . . . . ?
C2 C4 C5 C6 179.8(3) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C16 C23 C22 C20 2.8(5) . . . . ?
C16 C23 C24 N2 -9.2(5) . . . . ?
C8 C1 C2 O2 -178.4(3) . . . . ?
C8 C1 C2 C4 0.9(4) . . . . ?
C15 C14 C13 C12 0.8(5) . . . . ?
C15 C10 C11 C12 -0.1(5) . . . . ?
C23 C16 C17 O5 -176.4(3) . . . . ?
C23 C16 C17 C19 -0.9(4) . . . . ?
C23 C22 C20 C19 -2.2(5) . . . . ?
C23 C22 C20 C21 177.8(3) . . . . ?
C22 C23 C24 N2 172.8(3) . . . . ?
C25 N2 C24 C23 179.4(3) . . . . ?
C25 C26 C27 C28 -1.2(5) . . . . ?
C25 C30 C29 C28 -0.7(5) . . . . ?
C9 N1 C10 C15 -178.1(3) . . . . ?
C9 N1 C10 C11 1.5(5) . . . . ?
C9 C8 C7 C5 -177.3(3) . . . . ?
C14 C15 C10 N1 -179.5(3) . . . . ?
C14 C15 C10 C11 0.8(5) . . . . ?
C14 C13 C12 C11 -0.1(6) . . . . ?
C27 C26 C25 N2 -179.8(3) . . . . ?
C27 C26 C25 C30 0.8(4) . . . . ?
C27 C28 C29 C30 0.3(5) . . . . ?
C5 C4 C2 O2 178.1(3) . . . . ?
C5 C4 C2 C1 -1.0(5) . . . . ?
C10 N1 C9 C8 -175.7(3) . . . . ?
C10 C15 C14 C13 -1.2(5) . . . . ?
C24 N2 C25 C26 4.0(5) . . . . ?
C24 N2 C25 C30 -176.5(3) . . . . ?
C24 C23 C22 C20 -179.2(3) . . . . ?
C13 C12 C11 C10 -0.2(6) . . . . ?
C7 C8 C9 N1 -173.3(3) . . . . ?
C17 C16 C23 C22 -1.1(4) . . . . ?
C17 C16 C23 C24 -179.1(3) . . . . ?
C17 C19 C20 C22 0.0(5) . . . . ?
C17 C19 C20 C21 -179.9(3) . . . . ?
C3 O2 C2 C1 -174.0(3) . . . . ?
C3 O2 C2 C4 6.8(4) . . . . ?
C29 C30 C25 N2 -179.3(3) . . . . ?
C29 C30 C25 C26 0.2(4) . . . . ?
C20 C19 C17 O5 177.0(3) . . . . ?
C20 C19 C17 C16 1.5(5) . . . . ?
C18 O5 C17 C16 -67.4(4) . . . . ?
C18 O5 C17 C19 117.0(3) . . . . ?
N3 O9 N4 O10 -76(6) . . . . ?
N3 O9 N4 O8 81(5) . . . . ?
N3 O9 N4 O12 -68(5) . . . . ?
N3 O9 O12 O10 20.9(14) . . . . ?
N3 O9 O12 N4 9.0(14) . . . . ?
N3 O9 O12 O12 47.7(9) . . . 2_556 ?
N3 O10 N4 O9 145(5) . . . . ?
N3 O10 N4 O8 -15(2) . . . . ?
N3 O10 N4 O12 132(4) . . . . ?
N3 O10 O12 O9 -21.1(14) . . . . ?
N3 O10 O12 N4 -12.2(11) . . . . ?
N3 O10 O12 O12 -75.6(13) . . . 2_556 ?
N3 O8 N4 O9 -147(5) . . . . ?
N3 O8 N4 O10 14(2) . . . . ?
N3 O8 N4 O12 -21.9(15) . . . . ?
C6 C5 C7 C8 -178.5(3) . . . . ?
O9 N3 O10 N4 156(4) 2_556 . . . ?
O9 N3 O10 N4 -23(4) . . . . ?
O9 N3 O10 O12 -161.8(15) 2_556 . . . ?
O9 N3 O10 O12 19.3(15) . . . . ?
O9 N3 O8 Dy1 146.6(9) 2_556 . . . ?
O9 N3 O8 Dy1 -34.5(10) . . . . ?
O9 N3 O8 O9 178.92(9) . . . 2_556 ?
O9 N3 O8 O8 -34.5(10) . . . 2_556 ?
O9 N3 O8 O8 146.6(9) 2_556 . . 2_556 ?
O9 N3 O8 N4 -157(3) 2_556 . . . ?
O9 N3 O8 N4 22(3) . . . . ?
O9 N3 O12 O9 177.47(19) 2_556 . . . ?
O9 N3 O12 O10 -161.1(14) . . . . ?
O9 N3 O12 O10 16.4(14) 2_556 . . . ?
O9 N3 O12 N4 -21(3) . . . . ?
O9 N3 O12 N4 157(3) 2_556 . . . ?
O9 N3 O12 O12 53.1(15) 2_556 . . 2_556 ?
O9 N3 O12 O12 -124.4(15) . . . 2_556 ?
O9 O8 N4 O9 -167(2) 2_556 . . . ?
O9 O8 N4 O10 -6.6(12) 2_556 . . . ?
O9 O8 N4 O12 -42(2) 2_556 . . . ?
O9 N4 O12 N3 154(4) . . . . ?
O9 N4 O12 O10 -170.1(17) . . . . ?
O9 N4 O12 O12 -138.5(17) . . . 2_556 ?
O10 N3 O9 O8 -161.2(8) . . . 2_556 ?
O10 N3 O9 N4 91(5) . . . . ?
O10 N3 O9 O12 -15.0(11) . . . . ?
O10 N3 O8 Dy1 147.0(12) . . . . ?
O10 N3 O8 O9 0.5(11) . . . 2_556 ?
O10 N3 O8 O8 147.0(12) . . . 2_556 ?
O10 N3 O8 N4 -157(3) . . . . ?
O10 N3 O12 O9 161.1(14) . . . . ?
O10 N3 O12 N4 140(3) . . . . ?
O10 N3 O12 O12 36.7(12) . . . 2_556 ?
O10 N4 O12 N3 -36(3) . . . . ?
O10 N4 O12 O9 170.1(17) . . . . ?
O10 N4 O12 O12 31.6(11) . . . 2_556 ?
O8 N3 O9 O8 19.9(5) . . . 2_556 ?
O8 N3 O9 N4 -108(5) 2_556 . . . ?
O8 N3 O9 N4 -88(5) . . . . ?
O8 N3 O9 O12 166.1(6) . . . . ?
O8 N3 O9 O12 146.2(6) 2_556 . . . ?
O8 N3 O10 N4 156(4) . . . . ?
O8 N3 O10 N4 -142(4) 2_556 . . . ?
O8 N3 O10 O12 -162.3(9) . . . . ?
O8 N3 O10 O12 -100.0(18) 2_556 . . . ?
O8 N3 O8 Dy1 -0.001(4) 2_556 . . . ?
O8 N3 O8 O9 -146.6(9) 2_556 . . 2_556 ?
O8 N3 O8 N4 56(3) 2_556 . . . ?
O8 N3 O12 O9 -80(4) . . . . ?
O8 N3 O12 O9 -48.1(10) 2_556 . . . ?
O8 N3 O12 O10 150.8(10) 2_556 . . . ?
O8 N3 O12 O10 119(3) . . . . ?
O8 N3 O12 N4 -69(3) 2_556 . . . ?
O8 N3 O12 N4 -101(5) . . . . ?
O8 N3 O12 O12 156(2) . . . 2_556 ?
O8 N3 O12 O12 -172.5(8) 2_556 . . 2_556 ?
O8 O9 N4 O10 -142(3) 2_556 . . . ?
O8 O9 N4 O8 15.2(9) 2_556 . . . ?
O8 O9 N4 O12 -133(2) 2_556 . . . ?
O8 O9 O12 N3 22.5(4) 2_556 . . . ?
O8 O9 O12 O10 43.4(17) 2_556 . . . ?
O8 O9 O12 N4 31.5(14) 2_556 . . . ?
O8 O9 O12 O12 70.2(11) 2_556 . . 2_556 ?
O8 O8 N4 O9 -28.9(19) 2_556 . . . ?
O8 O8 N4 O10 131.7(19) 2_556 . . . ?
O8 O8 N4 O12 96(3) 2_556 . . . ?
O8 N4 O12 N3 18.5(12) . . . . ?
O8 N4 O12 O9 -136(3) . . . . ?
O8 N4 O12 O10 54(3) . . . . ?
O8 N4 O12 O12 86(3) . . . 2_556 ?
N4 O9 O12 N3 -9.0(14) . . . . ?
N4 O9 O12 O10 12(2) . . . . ?
N4 O9 O12 O12 38.7(15) . . . 2_556 ?
N4 O10 O12 N3 12.2(11) . . . . ?
N4 O10 O12 O9 -8.9(14) . . . . ?
N4 O10 O12 O12 -63.4(18) . . . 2_556 ?
O12 N3 O9 O8 -146.2(6) . . . 2_556 ?
O12 N3 O9 O8 166.7(6) 2_556 . . 2_556 ?
O12 N3 O9 N4 106(5) . . . . ?
O12 N3 O9 N4 59(5) 2_556 . . . ?
O12 N3 O9 O12 -47.1(11) 2_556 . . . ?
O12 N3 O10 N4 -42(4) . . . . ?
O12 N3 O10 N4 58(4) 2_556 . . . ?
O12 N3 O10 O12 100(2) 2_556 . . . ?
O12 N3 O8 Dy1 41(4) . . . . ?
O12 N3 O8 Dy1 -168.1(12) 2_556 . . . ?
O12 N3 O8 O9 45.4(11) 2_556 . . 2_556 ?
O12 N3 O8 O9 -106(4) . . . 2_556 ?
O12 N3 O8 O8 -168.1(12) 2_556 . . 2_556 ?
O12 N3 O8 O8 41(4) . . . 2_556 ?
O12 N3 O8 N4 -112(4) 2_556 . . . ?
O12 N3 O8 N4 97(5) . . . . ?
O12 N3 O12 O9 124.4(15) 2_556 . . . ?
O12 N3 O12 O10 -36.7(12) 2_556 . . . ?
O12 N3 O12 N4 104(3) 2_556 . . . ?
O12 O9 N4 O10 -8.3(15) . . . . ?
O12 O9 N4 O8 149(3) . . . . ?
O12 O10 N4 O9 12(2) . . . . ?
O12 O10 N4 O8 -147(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_complex-3
_database_code_depnum_ccdc_archive 'CCDC 2491965'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2025-10-23 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_audit_creation_date             2025-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H64 Cl4 Dy Fe2 N4 O14, 0.5(H2 O), Cl O4'
_chemical_formula_sum            'C66 H65 Cl5 Dy Fe2 N4 O18.50'
_chemical_formula_weight         1661.67
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5272(16)
_cell_length_b                   18.8507(19)
_cell_length_c                   25.889(3)
_cell_angle_alpha                99.325(4)
_cell_angle_beta                 91.237(4)
_cell_angle_gamma                106.046(4)
_cell_volume                     7168.5(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.729
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32276
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.207
_diffrn_reflns_theta_min         2.015
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                27298
_reflns_number_total             32276
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.354
_refine_diff_density_min         -2.443
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1856
_refine_ls_number_reflns         32276
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+26.2136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1150
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.91013
 0.08987
2. Restrained distances
 O1-O4 \\sim O5-O9
 with sigma of 0.004
 Cl16-O1 \\sim Cl16-O4 \\sim Cl16-O5 \\sim Cl16-O9
 with sigma of 0.002
 O1-O4 \\sim O7-O8
 with sigma of 0.004
 O1-O4 \\sim O5-O9 \\sim O7-O8
 with sigma of 0.004
 Cl16-O1 \\sim Cl16-O4 \\sim Cl16-O5 \\sim Cl16-O9 \\sim Cl16-O7 \\sim Cl16-O8
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(Cl5) \\sim Ueq,
Uanis(Cl4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(Cl16) \\sim Ueq, Uanis(O7)
\\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(Cl6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C15, C24, C28, C35, C17, C22, Cl5, Cl4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O19, O16, O10, O2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O7, O9, Cl16, O4, O8, O5
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: H42B(0.45) H42A(0.55) Cl2(0.8) O3(0.8) O5(0.7) O6(0.8) O9(0.7)
 O11(0.8) Cl3(0.2) O10(0.2) O16(0.2) O19(0.2) O7(0.3) Cl4(0.45) Cl5(0.55)
 C15(0.45) H15(0.45) C17(0.45) C35(0.45) H35(0.45) C22(0.55) C24(0.55)
 H24(0.55) C28(0.55) H28(0.55) O8(0.3)
6.a Free rotating group:
 O100(H10A,H10B)
6.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C9A(H9A), C11A(H11A), C12A(H12A), C14A(H14A), C15A(H15A),
 C18A(H18A), C20A(H20A), C24A(H24A), C26A(H26A), C27A(H27A), C29A(H29A),
 C30A(H30A), C33A(H33A), C35A(H35A), C39A(H39A), C41A(H41A), C42A(H42C),
 C44A(H44A), C45A(H45A), C48A(H48A), C50A(H50A), C54A(H54A), C56A(H56A),
 C57A(H57A), C59A(H59A), C60A(H60A), C3B(H3B), C5B(H5B), C9B(H9B), C11B(H11B),
 C12B(H12B), C14B(H14B), C15B(H15B), C18B(H18B), C20B(H20B), C24B(H24B),
 C26B(H26B), C27B(H27B), C29B(H29B), C30B(H30B), C33B(H33B), C35B(H35B),
 C39B(H39B), C41B(H41B), C42B(H42B), C42B(H42A), C48B(H48B), C50B(H50B),
 C54B(H54B), C56B(H56B), C57B(H57B), C59B(H59B), C60B(H60B), C15(H15), C35(H35),
  C24(H24), C28(H28)
6.c Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C22A(H22D,H22E,H22F), C23A(H23D,
 H23E,H23F), C37A(H37D,H37E,H37F), C38A(H38D,H38E,H38F), C52A(H52D,H52E,H52F),
 C53A(H53D,H53E,H53F), C62A(H62D,H62E,H62F), C64A(H64D,H64E,H64F), C65A(H65D,
 H65E,H65F), C66A(H66D,H66E,H66F), C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,H8BC),
 C22B(H22A,H22B,H22C), C23B(H23A,H23B,H23C), C37B(H37A,H37B,H37C), C38B(H38A,
 H38B,H38C), C52B(H52A,H52B,H52C), C53B(H53A,H53B,H53C), C62B(H62A,H62B,H62C),
 C64B(H64A,H64B,H64C), C65B(H65A,H65B,H65C), C66B(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   mixed
_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
DyA Dy -0.19446(2) 0.13528(2) 0.68702(2) 0.01698(5) Uani 1 1 d . . . . .
Fe1A Fe -0.17778(4) 0.31102(3) 0.66441(2) 0.01837(12) Uani 1 1 d . . . . .
Fe2A Fe -0.11237(4) 0.01897(3) 0.74958(2) 0.01792(12) Uani 1 1 d . . . . .
Cl1A Cl -0.2699(2) 0.66233(9) 0.66565(9) 0.0869(7) Uani 1 1 d . . . . .
Cl2A Cl -0.18276(12) 0.07701(10) 0.41833(7) 0.0603(4) Uani 1 1 d . . . . .
Cl3A Cl 0.10982(11) -0.21628(8) 0.82135(8) 0.0582(5) Uani 1 1 d . . . . .
Cl4A Cl -0.55755(9) -0.00847(12) 0.82763(9) 0.0645(5) Uani 1 1 d . . . . .
O1A O -0.2539(2) 0.20433(16) 0.63632(12) 0.0202(6) Uani 1 1 d . . . . .
O2A O -0.2676(2) 0.06650(17) 0.59660(12) 0.0239(7) Uani 1 1 d . . . . .
O3A O -0.1103(2) 0.40876(17) 0.69520(13) 0.0274(7) Uani 1 1 d . . . . .
O4A O -0.0892(3) 0.5365(2) 0.75811(17) 0.0476(10) Uani 1 1 d . . . . .
O5A O -0.22749(19) 0.01484(16) 0.70762(12) 0.0204(6) Uani 1 1 d . . . . .
O6A O -0.3609(2) 0.06684(17) 0.69030(13) 0.0225(6) Uani 1 1 d . . . . .
O7A O -0.00470(19) 0.02527(17) 0.78815(12) 0.0205(6) Uani 1 1 d . . . . .
O8A O 0.1576(2) 0.0149(2) 0.80028(16) 0.0357(9) Uani 1 1 d . . . . .
O9A O -0.2471(2) 0.31122(17) 0.72964(12) 0.0247(7) Uani 1 1 d . . . . .
O10A O -0.2502(2) 0.20214(17) 0.75360(12) 0.0222(6) Uani 1 1 d . . . . .
O11A O -0.0505(2) 0.00993(18) 0.68109(13) 0.0238(6) Uani 1 1 d . . . . .
O12A O -0.0876(2) 0.09396(18) 0.64003(13) 0.0264(7) Uani 1 1 d . . . . .
O13A O -0.1010(2) 0.25267(16) 0.68657(13) 0.0220(6) Uani 1 1 d . . . . .
O14A O -0.1042(2) 0.12482(16) 0.75484(12) 0.0194(6) Uani 1 1 d . . . . .
N1A N -0.2867(3) 0.3404(2) 0.62391(15) 0.0224(8) Uani 1 1 d . . . . .
N2A N -0.1046(3) 0.3329(2) 0.59570(15) 0.0246(8) Uani 1 1 d . . . . .
N3A N -0.1685(3) -0.1028(2) 0.73189(16) 0.0243(8) Uani 1 1 d . . . . .
N4A N -0.1728(2) 0.0066(2) 0.82463(15) 0.0214(7) Uani 1 1 d . . . . .
C1A C -0.3049(3) 0.1770(2) 0.59091(15) 0.0156(8) Uani 1 1 d . . . . .
C2A C -0.3135(3) 0.1023(2) 0.56837(17) 0.0216(9) Uani 1 1 d . . . . .
C3A C -0.3623(3) 0.0711(3) 0.52071(18) 0.0275(10) Uani 1 1 d . . . . .
H3A H -0.367376 0.020585 0.505645 0.033 Uiso 1 1 calc R U . . .
C4A C -0.4042(3) 0.1136(3) 0.49454(19) 0.0307(10) Uani 1 1 d . . . . .
C5A C -0.3971(3) 0.1862(3) 0.5177(2) 0.0308(10) Uani 1 1 d . . . . .
H5A H -0.426064 0.215167 0.500519 0.037 Uiso 1 1 calc R U . . .
C6A C -0.3479(3) 0.2187(3) 0.56617(18) 0.0242(9) Uani 1 1 d . . . . .
C7A C -0.2661(4) -0.0081(3) 0.5727(2) 0.0313(11) Uani 1 1 d . . . . .
H7AA H -0.229023 -0.026583 0.595468 0.047 Uiso 1 1 calc R U . . .
H7AB H -0.240699 -0.006464 0.538481 0.047 Uiso 1 1 calc R U . . .
H7AC H -0.327403 -0.041764 0.568167 0.047 Uiso 1 1 calc R U . . .
C8A C -0.4511(4) 0.0810(3) 0.4407(2) 0.0417(13) Uani 1 1 d . . . . .
H8AA H -0.406262 0.079043 0.414911 0.063 Uiso 1 1 calc R U . . .
H8AB H -0.487715 0.112562 0.431531 0.063 Uiso 1 1 calc R U . . .
H8AC H -0.489859 0.030245 0.440880 0.063 Uiso 1 1 calc R U . . .
C9A C -0.3407(3) 0.2973(3) 0.58546(18) 0.0255(9) Uani 1 1 d . . . . .
H9A H -0.379086 0.318896 0.568249 0.031 Uiso 1 1 calc R U . . .
C10A C -0.2881(3) 0.4177(2) 0.63356(19) 0.0247(9) Uani 1 1 d . . . . .
C11A C -0.2853(3) 0.4538(3) 0.6848(2) 0.0286(10) Uani 1 1 d . . . . .
H11A H -0.285332 0.427281 0.713028 0.034 Uiso 1 1 calc R U . . .
C12A C -0.2825(4) 0.5290(3) 0.6948(2) 0.0360(12) Uani 1 1 d . . . . .
H12A H -0.281487 0.554271 0.729767 0.043 Uiso 1 1 calc R U . . .
C13A C -0.2811(5) 0.5668(3) 0.6527(3) 0.0472(15) Uani 1 1 d . . . . .
C14A C -0.2834(5) 0.5317(3) 0.6021(3) 0.0475(15) Uani 1 1 d . . . . .
H14A H -0.282147 0.558567 0.573945 0.057 Uiso 1 1 calc R U . . .
C15A C -0.2875(4) 0.4556(3) 0.5920(2) 0.0395(13) Uani 1 1 d . . . . .
H15A H -0.289928 0.430225 0.556960 0.047 Uiso 1 1 calc R U . . .
C16A C -0.0732(3) 0.4701(3) 0.6763(2) 0.0295(10) Uani 1 1 d . . . . .
C17A C -0.0602(4) 0.5405(3) 0.7083(2) 0.0381(12) Uani 1 1 d . . . . .
C18A C -0.0237(4) 0.6060(3) 0.6897(3) 0.0505(16) Uani 1 1 d . . . . .
H18A H -0.017195 0.652935 0.711705 0.061 Uiso 1 1 calc R U . . .
C19A C 0.0037(5) 0.6041(3) 0.6390(3) 0.0560(18) Uani 1 1 d . . . . .
C20A C -0.0087(4) 0.5359(3) 0.6064(3) 0.0491(15) Uani 1 1 d . . . . .
H20A H 0.009885 0.534627 0.571627 0.059 Uiso 1 1 calc R U . . .
C21A C -0.0487(4) 0.4682(3) 0.6240(2) 0.0341(11) Uani 1 1 d . . . . .
C22A C -0.0902(5) 0.6054(4) 0.7908(3) 0.064(2) Uani 1 1 d . . . . .
H22D H -0.126447 0.630287 0.772784 0.096 Uiso 1 1 calc R U . . .
H22E H -0.028615 0.638311 0.798204 0.096 Uiso 1 1 calc R U . . .
H22F H -0.116123 0.594781 0.823887 0.096 Uiso 1 1 calc R U . . .
C23A C 0.0476(7) 0.6771(4) 0.6197(4) 0.086(3) Uani 1 1 d . . . . .
H23D H 0.014486 0.713565 0.631010 0.129 Uiso 1 1 calc R U . . .
H23E H 0.046595 0.667486 0.581351 0.129 Uiso 1 1 calc R U . . .
H23F H 0.109940 0.697018 0.634498 0.129 Uiso 1 1 calc R U . . .
C24A C -0.0637(3) 0.3996(3) 0.5878(2) 0.0321(11) Uani 1 1 d . . . . .
H24A H -0.041233 0.403381 0.554241 0.039 Uiso 1 1 calc R U . . .
C25A C -0.1177(3) 0.2733(3) 0.55187(18) 0.0255(9) Uani 1 1 d . . . . .
C26A C -0.1635(4) 0.2762(3) 0.5058(2) 0.0341(11) Uani 1 1 d . . . . .
H26A H -0.182036 0.319399 0.502748 0.041 Uiso 1 1 calc R U . . .
C27A C -0.1823(4) 0.2162(3) 0.4643(2) 0.0374(12) Uani 1 1 d . . . . .
H27A H -0.213734 0.217882 0.432802 0.045 Uiso 1 1 calc R U . . .
C28A C -0.1544(4) 0.1544(3) 0.4695(2) 0.0364(12) Uani 1 1 d . . . . .
C29A C -0.1079(4) 0.1507(3) 0.5146(2) 0.0362(12) Uani 1 1 d . . . . .
H29A H -0.088797 0.107538 0.517182 0.043 Uiso 1 1 calc R U . . .
C30A C -0.0893(3) 0.2102(3) 0.5559(2) 0.0292(10) Uani 1 1 d . . . . .
H30A H -0.057267 0.208215 0.587107 0.035 Uiso 1 1 calc R U . . .
C31A C -0.3086(3) -0.0346(2) 0.70204(17) 0.0193(8) Uani 1 1 d . . . . .
C32A C -0.3834(3) -0.0091(2) 0.69241(17) 0.0209(8) Uani 1 1 d . . . . .
C33A C -0.4693(3) -0.0566(3) 0.68732(18) 0.0244(9) Uani 1 1 d . . . . .
H33A H -0.518574 -0.037757 0.680995 0.029 Uiso 1 1 calc R U . . .
C34A C -0.4854(3) -0.1322(3) 0.6913(2) 0.0289(10) Uani 1 1 d . . . . .
C35A C -0.4122(3) -0.1580(3) 0.7005(2) 0.0280(10) Uani 1 1 d . . . . .
H35A H -0.422087 -0.209375 0.702987 0.034 Uiso 1 1 calc R U . . .
C36A C -0.3232(3) -0.1103(3) 0.70643(19) 0.0247(9) Uani 1 1 d . . . . .
C37A C -0.4342(3) 0.0990(3) 0.6869(2) 0.0277(10) Uani 1 1 d . . . . .
H37D H -0.410465 0.153375 0.689002 0.041 Uiso 1 1 calc R U . . .
H37E H -0.472600 0.088510 0.715846 0.041 Uiso 1 1 calc R U . . .
H37F H -0.469472 0.077153 0.653371 0.041 Uiso 1 1 calc R U . . .
C38A C -0.5803(3) -0.1829(3) 0.6860(3) 0.0400(13) Uani 1 1 d . . . . .
H38D H -0.621534 -0.153186 0.697084 0.060 Uiso 1 1 calc R U . . .
H38E H -0.584790 -0.221038 0.708246 0.060 Uiso 1 1 calc R U . . .
H38F H -0.596157 -0.207419 0.649364 0.060 Uiso 1 1 calc R U . . .
C39A C -0.2513(3) -0.1408(3) 0.7199(2) 0.0280(10) Uani 1 1 d . . . . .
H39A H -0.266389 -0.193243 0.719811 0.034 Uiso 1 1 calc R U . . .
C40A C -0.1070(3) -0.1407(2) 0.7486(2) 0.0276(10) Uani 1 1 d . . . . .
C41A C -0.1246(3) -0.1771(3) 0.7913(2) 0.0355(12) Uani 1 1 d . . . . .
H41A H -0.181425 -0.184459 0.805797 0.043 Uiso 1 1 calc R U . . .
C42A C -0.0581(4) -0.2031(3) 0.8131(3) 0.0421(14) Uani 1 1 d . . . . .
H42C H -0.069136 -0.228195 0.842349 0.050 Uiso 1 1 calc R U . . .
C43A C 0.0239(4) -0.1914(3) 0.7911(3) 0.0417(14) Uani 1 1 d . . . . .
C44A C 0.0401(3) -0.1588(3) 0.7472(2) 0.0375(12) Uani 1 1 d . . . . .
H44A H 0.095561 -0.154599 0.731453 0.045 Uiso 1 1 calc R U . . .
C45A C -0.0253(3) -0.1319(3) 0.7258(2) 0.0325(11) Uani 1 1 d . . . . .
H45A H -0.014145 -0.107846 0.696067 0.039 Uiso 1 1 calc R U . . .
C46A C 0.0162(3) 0.0035(2) 0.83100(18) 0.0222(9) Uani 1 1 d . . . . .
C47A C 0.1045(3) -0.0032(3) 0.83967(19) 0.0248(9) Uani 1 1 d . . . . .
C48A C 0.1273(3) -0.0274(3) 0.8841(2) 0.0345(12) Uani 1 1 d . . . . .
H48A H 0.185853 -0.033090 0.888389 0.041 Uiso 1 1 calc R U . . .
C49A C 0.0674(4) -0.0441(4) 0.9234(2) 0.0411(14) Uani 1 1 d . . . . .
C50A C -0.0178(4) -0.0384(4) 0.9151(2) 0.0450(15) Uani 1 1 d . . . . .
H50A H -0.060281 -0.051250 0.940354 0.054 Uiso 1 1 calc R U . . .
C51A C -0.0446(3) -0.0137(3) 0.8698(2) 0.0302(11) Uani 1 1 d . . . . .
C52A C 0.2453(3) 0.0035(3) 0.8054(3) 0.0395(13) Uani 1 1 d . . . . .
H52D H 0.278695 0.016980 0.775050 0.059 Uiso 1 1 calc R U . . .
H52E H 0.238766 -0.049227 0.807110 0.059 Uiso 1 1 calc R U . . .
H52F H 0.278050 0.035161 0.837582 0.059 Uiso 1 1 calc R U . . .
C53A C 0.0949(5) -0.0736(6) 0.9700(3) 0.074(3) Uani 1 1 d . . . . .
H53D H 0.105396 -0.122408 0.958028 0.111 Uiso 1 1 calc R U . . .
H53E H 0.046982 -0.079371 0.994342 0.111 Uiso 1 1 calc R U . . .
H53F H 0.150149 -0.038358 0.987853 0.111 Uiso 1 1 calc R U . . .
C54A C -0.1348(3) -0.0102(3) 0.86412(19) 0.0275(10) Uani 1 1 d . . . . .
H54A H -0.171034 -0.021486 0.892467 0.033 Uiso 1 1 calc R U . . .
C55A C -0.2652(3) 0.0037(3) 0.82856(18) 0.0230(9) Uani 1 1 d . . . . .
C56A C -0.3273(3) -0.0614(3) 0.8371(2) 0.0310(11) Uani 1 1 d . . . . .
H56A H -0.307910 -0.103393 0.842360 0.037 Uiso 1 1 calc R U . . .
C57A C -0.4178(4) -0.0652(3) 0.8378(2) 0.0392(13) Uani 1 1 d . . . . .
H57A H -0.460805 -0.109610 0.843301 0.047 Uiso 1 1 calc R U . . .
C58A C -0.4440(3) -0.0032(3) 0.8304(2) 0.0365(12) Uani 1 1 d . . . . .
C59A C -0.3829(3) 0.0632(3) 0.82385(19) 0.0299(10) Uani 1 1 d . . . . .
H59A H -0.402311 0.105959 0.820605 0.036 Uiso 1 1 calc R U . . .
C60A C -0.2926(3) 0.0661(3) 0.82213(18) 0.0229(9) Uani 1 1 d . . . . .
H60A H -0.249732 0.110680 0.816574 0.028 Uiso 1 1 calc R U . . .
C61A C -0.2616(3) 0.2664(2) 0.76217(17) 0.0210(8) Uani 1 1 d . . . . .
C62A C -0.2951(4) 0.2926(3) 0.8132(2) 0.0404(13) Uani 1 1 d . . . . .
H62D H -0.246827 0.332515 0.834231 0.061 Uiso 1 1 calc R U . . .
H62E H -0.314349 0.250653 0.832270 0.061 Uiso 1 1 calc R U . . .
H62F H -0.346004 0.311962 0.806754 0.061 Uiso 1 1 calc R U . . .
C63A C -0.0485(3) 0.0446(3) 0.64332(18) 0.0231(9) Uani 1 1 d . . . . .
C64A C 0.0048(4) 0.0250(3) 0.5976(2) 0.0346(11) Uani 1 1 d . . . . .
H64D H 0.034792 -0.011826 0.605497 0.052 Uiso 1 1 calc R U . . .
H64E H 0.049954 0.070356 0.591802 0.052 Uiso 1 1 calc R U . . .
H64F H -0.035810 0.003768 0.565996 0.052 Uiso 1 1 calc R U . . .
C65A C -0.0060(3) 0.2831(3) 0.6959(2) 0.0380(12) Uani 1 1 d . . . . .
H65D H 0.007773 0.318263 0.729329 0.057 Uiso 1 1 calc R U . . .
H65E H 0.018058 0.309499 0.667424 0.057 Uiso 1 1 calc R U . . .
H65F H 0.021414 0.242424 0.697493 0.057 Uiso 1 1 calc R U . . .
C66A C -0.0542(4) 0.1799(3) 0.7963(2) 0.0329(11) Uani 1 1 d . . . . .
H66D H 0.010071 0.188240 0.791638 0.049 Uiso 1 1 calc R U . . .
H66E H -0.068140 0.162874 0.829759 0.049 Uiso 1 1 calc R U . . .
H66F H -0.069884 0.226801 0.796253 0.049 Uiso 1 1 calc R U . . .
DyB Dy 0.37200(2) 0.33933(2) 0.80113(2) 0.01712(5) Uani 1 1 d . . . . .
Fe1B Fe 0.48492(4) 0.29527(3) 0.90058(2) 0.01754(12) Uani 1 1 d . . . . .
Fe2B Fe 0.33303(4) 0.31857(3) 0.66942(2) 0.01777(12) Uani 1 1 d . . . . .
Cl2B Cl 0.01404(9) 0.19464(11) 0.93736(7) 0.0538(4) Uani 1 1 d . . . . .
Cl4B Cl 0.48699(17) 0.70655(8) 0.78801(6) 0.0686(6) Uani 1 1 d . . . . .
O1B O 0.38884(19) 0.34805(17) 0.89223(12) 0.0203(6) Uani 1 1 d . . . . .
O2B O 0.2348(2) 0.34839(18) 0.85347(13) 0.0253(7) Uani 1 1 d . . . . .
O3B O 0.5728(2) 0.24409(18) 0.90803(12) 0.0233(6) Uani 1 1 d . . . . .
O4B O 0.7362(2) 0.2363(2) 0.92079(16) 0.0425(10) Uani 1 1 d . . . . .
O5B O 0.2997(2) 0.37550(17) 0.73423(12) 0.0216(6) Uani 1 1 d . . . . .
O6B O 0.3541(2) 0.47036(17) 0.81940(12) 0.0239(6) Uani 1 1 d . . . . .
O7B O 0.3614(2) 0.26348(17) 0.60847(12) 0.0245(7) Uani 1 1 d . . . . .
O8B O 0.3382(3) 0.1465(2) 0.52327(15) 0.0455(10) Uani 1 1 d . . . . .
O9B O 0.5826(2) 0.38495(18) 0.88505(12) 0.0224(6) Uani 1 1 d . . . . .
O10B O 0.5158(2) 0.41719(17) 0.81875(12) 0.0246(7) Uani 1 1 d . . . . .
O11B O 0.2446(2) 0.22269(17) 0.68214(12) 0.0237(6) Uani 1 1 d . . . . .
O12B O 0.2603(2) 0.23074(17) 0.76908(12) 0.0236(6) Uani 1 1 d . . . . .
O13B O 0.4418(2) 0.25627(16) 0.82720(12) 0.0197(6) Uani 1 1 d . . . . .
O14B O 0.42501(19) 0.31261(17) 0.72069(12) 0.0201(6) Uani 1 1 d . . . . .
N1B N 0.4971(3) 0.3552(2) 0.98114(14) 0.0236(8) Uani 1 1 d . . . . .
N2B N 0.3967(2) 0.2018(2) 0.93237(14) 0.0205(7) Uani 1 1 d . . . . .
N3B N 0.2204(3) 0.3471(2) 0.63178(14) 0.0235(8) Uani 1 1 d . . . . .
N4B N 0.4216(3) 0.4157(2) 0.64394(15) 0.0223(7) Uani 1 1 d . . . . .
C1B C 0.3339(3) 0.3689(2) 0.92681(17) 0.0212(8) Uani 1 1 d . . . . .
C2B C 0.2495(3) 0.3709(3) 0.90683(19) 0.0260(9) Uani 1 1 d . . . . .
C3B C 0.1888(4) 0.3916(3) 0.9398(2) 0.0396(13) Uani 1 1 d . . . . .
H3B H 0.131990 0.392018 0.925665 0.048 Uiso 1 1 calc R U . . .
C4B C 0.2102(4) 0.4120(4) 0.9937(2) 0.0464(15) Uani 1 1 d . . . . .
C5B C 0.2925(4) 0.4100(3) 1.0136(2) 0.0400(13) Uani 1 1 d . . . . .
H5B H 0.307104 0.423660 1.050317 0.048 Uiso 1 1 calc R U . . .
C6B C 0.3556(3) 0.3883(3) 0.98070(18) 0.0269(10) Uani 1 1 d . . . . .
C7B C 0.1473(3) 0.3434(3) 0.8306(2) 0.0345(11) Uani 1 1 d . . . . .
H7BA H 0.139188 0.393662 0.834287 0.052 Uiso 1 1 calc R U . . .
H7BB H 0.100855 0.311782 0.848605 0.052 Uiso 1 1 calc R U . . .
H7BC H 0.142491 0.321324 0.793278 0.052 Uiso 1 1 calc R U . . .
C8B C 0.1418(5) 0.4316(6) 1.0303(3) 0.075(3) Uani 1 1 d . . . . .
H8BA H 0.088047 0.431145 1.009544 0.113 Uiso 1 1 calc R U . . .
H8BB H 0.167779 0.481581 1.051245 0.113 Uiso 1 1 calc R U . . .
H8BC H 0.125457 0.394638 1.053638 0.113 Uiso 1 1 calc R U . . .
C9B C 0.4379(3) 0.3826(3) 1.00499(18) 0.0293(10) Uani 1 1 d . . . . .
H9B H 0.449377 0.400594 1.041647 0.035 Uiso 1 1 calc R U . . .
C10B C 0.5715(3) 0.3500(3) 1.01266(18) 0.0273(10) Uani 1 1 d . . . . .
C11B C 0.5576(4) 0.3094(3) 1.05337(19) 0.0356(12) Uani 1 1 d . . . . .
H11B H 0.498635 0.289978 1.063752 0.043 Uiso 1 1 calc R U . . .
C12B C 0.6311(5) 0.2972(3) 1.0791(2) 0.0450(15) Uani 1 1 d . . . . .
H12B H 0.622542 0.269346 1.106947 0.054 Uiso 1 1 calc R U . . .
C13B C 0.7153(5) 0.3258(4) 1.0635(2) 0.0518(18) Uani 1 1 d . . . . .
C14B C 0.7306(4) 0.3685(4) 1.0244(2) 0.0482(15) Uani 1 1 d . . . . .
H14B H 0.790033 0.389663 1.015286 0.058 Uiso 1 1 calc R U . . .
C15B C 0.6577(3) 0.3801(3) 0.9984(2) 0.0342(11) Uani 1 1 d . . . . .
H15B H 0.667048 0.408654 0.970928 0.041 Uiso 1 1 calc R U . . .
C16B C 0.5858(3) 0.1990(3) 0.93908(17) 0.0221(9) Uani 1 1 d . . . . .
C17B C 0.6743(3) 0.1926(3) 0.94771(19) 0.0294(10) Uani 1 1 d . . . . .
C18B C 0.6900(3) 0.1481(3) 0.9817(2) 0.0372(12) Uani 1 1 d . . . . .
H18B H 0.749448 0.144991 0.986886 0.045 Uiso 1 1 calc R U . . .
C19B C 0.6238(4) 0.1079(3) 1.0084(2) 0.0418(13) Uani 1 1 d . . . . .
C20B C 0.5362(4) 0.1107(3) 0.9994(2) 0.0362(12) Uani 1 1 d . . . . .
H20B H 0.489075 0.082030 1.016733 0.043 Uiso 1 1 calc R U . . .
C21B C 0.5164(3) 0.1558(3) 0.96447(19) 0.0274(10) Uani 1 1 d . . . . .
C22B C 0.8272(4) 0.2320(4) 0.9281(3) 0.0518(17) Uani 1 1 d . . . . .
H22A H 0.865687 0.261572 0.905167 0.078 Uiso 1 1 calc R U . . .
H22B H 0.827922 0.179607 0.919435 0.078 Uiso 1 1 calc R U . . .
H22C H 0.849565 0.251922 0.964793 0.078 Uiso 1 1 calc R U . . .
C23B C 0.6451(5) 0.0618(4) 1.0476(3) 0.064(2) Uani 1 1 d . . . . .
H23A H 0.675550 0.026288 1.030294 0.095 Uiso 1 1 calc R U . . .
H23B H 0.589227 0.034272 1.060786 0.095 Uiso 1 1 calc R U . . .
H23C H 0.684375 0.095354 1.077022 0.095 Uiso 1 1 calc R U . . .
C24B C 0.4259(3) 0.1588(3) 0.95842(19) 0.0256(9) Uani 1 1 d . . . . .
H24B H 0.382413 0.125801 0.975282 0.031 Uiso 1 1 calc R U . . .
C25B C 0.3023(3) 0.1952(2) 0.93374(18) 0.0224(9) Uani 1 1 d . . . . .
C26B C 0.2515(3) 0.1840(3) 0.88670(18) 0.0233(9) Uani 1 1 d . . . . .
H26B H 0.278152 0.178529 0.854154 0.028 Uiso 1 1 calc R U . . .
C27B C 0.1608(3) 0.1809(3) 0.88805(19) 0.0256(9) Uani 1 1 d . . . . .
H27B H 0.124200 0.171607 0.856426 0.031 Uiso 1 1 calc R U . . .
C28B C 0.1251(3) 0.1914(3) 0.9361(2) 0.0318(11) Uani 1 1 d . . . . .
C29B C 0.1748(3) 0.2026(3) 0.9831(2) 0.0351(12) Uani 1 1 d . . . . .
H29B H 0.148353 0.209335 1.015580 0.042 Uiso 1 1 calc R U . . .
C30B C 0.2644(3) 0.2038(3) 0.98160(19) 0.0300(10) Uani 1 1 d . . . . .
H30B H 0.299814 0.210519 1.013346 0.036 Uiso 1 1 calc R U . . .
C31B C 0.2701(3) 0.4366(2) 0.73928(16) 0.0211(9) Uani 1 1 d . . . . .
C32B C 0.2968(3) 0.4891(3) 0.78558(18) 0.0248(9) Uani 1 1 d . . . . .
C33B C 0.2702(4) 0.5538(3) 0.7937(2) 0.0356(12) Uani 1 1 d . . . . .
H33B H 0.289245 0.589053 0.825259 0.043 Uiso 1 1 calc R U . . .
C34B C 0.2148(4) 0.5675(3) 0.7552(2) 0.0430(14) Uani 1 1 d . . . . .
C35B C 0.1860(4) 0.5154(3) 0.7102(2) 0.0395(13) Uani 1 1 d . . . . .
H35B H 0.146793 0.523839 0.684661 0.047 Uiso 1 1 calc R U . . .
C36B C 0.2138(3) 0.4491(3) 0.70119(19) 0.0267(10) Uani 1 1 d . . . . .
C37B C 0.3937(4) 0.5257(3) 0.86475(19) 0.0317(11) Uani 1 1 d . . . . .
H37A H 0.346561 0.533319 0.887755 0.048 Uiso 1 1 calc R U . . .
H37B H 0.424472 0.573011 0.853681 0.048 Uiso 1 1 calc R U . . .
H37C H 0.437042 0.508383 0.883761 0.048 Uiso 1 1 calc R U . . .
C38B C 0.1905(6) 0.6412(4) 0.7630(3) 0.076(3) Uani 1 1 d . . . . .
H38A H 0.137155 0.636412 0.783201 0.115 Uiso 1 1 calc R U . . .
H38B H 0.177981 0.653347 0.728781 0.115 Uiso 1 1 calc R U . . .
H38C H 0.240804 0.681164 0.782171 0.115 Uiso 1 1 calc R U . . .
C39B C 0.1888(3) 0.4012(3) 0.65000(18) 0.0268(10) Uani 1 1 d . . . . .
H39B H 0.145144 0.411084 0.628141 0.032 Uiso 1 1 calc R U . . .
C40B C 0.1900(3) 0.3092(3) 0.57885(18) 0.0290(10) Uani 1 1 d . . . . .
C41B C 0.1667(3) 0.2313(3) 0.5683(2) 0.0315(11) Uani 1 1 d . . . . .
H41B H 0.168121 0.204387 0.596120 0.038 Uiso 1 1 calc R U . . .
C42B C 0.1416(4) 0.1929(3) 0.5179(2) 0.0404(13) Uani 1 1 d . . . . .
H42B H 0.115974 0.140082 0.512332 0.048 Uiso 0.45 1 calc R U P A 1
H42A H 0.132519 0.140330 0.509006 0.048 Uiso 0.55 1 calc R U P B 2
C46B C 0.3916(3) 0.2786(3) 0.56312(17) 0.0227(9) Uani 1 1 d . . . . .
C47B C 0.3810(4) 0.2198(3) 0.5199(2) 0.0310(10) Uani 1 1 d . . . . .
C48B C 0.4068(4) 0.2357(3) 0.4713(2) 0.0333(11) Uani 1 1 d . . . . .
H48B H 0.395867 0.195641 0.442328 0.040 Uiso 1 1 calc R U . . .
C49B C 0.4483(4) 0.3086(3) 0.4634(2) 0.0358(12) Uani 1 1 d . . . . .
C50B C 0.4629(4) 0.3651(3) 0.5059(2) 0.0339(11) Uani 1 1 d . . . . .
H50B H 0.493399 0.414740 0.501811 0.041 Uiso 1 1 calc R U . . .
C51B C 0.4341(3) 0.3519(3) 0.55572(18) 0.0258(9) Uani 1 1 d . . . . .
C52B C 0.3666(6) 0.1187(3) 0.5670(3) 0.063(2) Uani 1 1 d . . . . .
H52A H 0.339806 0.064347 0.562206 0.094 Uiso 1 1 calc R U . . .
H52B H 0.347142 0.142707 0.599338 0.094 Uiso 1 1 calc R U . . .
H52C H 0.432211 0.130127 0.569360 0.094 Uiso 1 1 calc R U . . .
C53B C 0.4781(5) 0.3233(4) 0.4102(2) 0.0518(16) Uani 1 1 d . . . . .
H53A H 0.535075 0.311375 0.404573 0.078 Uiso 1 1 calc R U . . .
H53B H 0.486212 0.376309 0.408413 0.078 Uiso 1 1 calc R U . . .
H53C H 0.432375 0.291978 0.383020 0.078 Uiso 1 1 calc R U . . .
C54B C 0.4479(3) 0.4160(3) 0.59713(19) 0.0269(10) Uani 1 1 d . . . . .
H54B H 0.479607 0.463250 0.589021 0.032 Uiso 1 1 calc R U . . .
C55B C 0.4422(3) 0.4882(2) 0.67738(18) 0.0240(9) Uani 1 1 d . . . . .
C56B C 0.4030(4) 0.5415(3) 0.66467(19) 0.0334(11) Uani 1 1 d . . . . .
H56B H 0.365967 0.531545 0.633120 0.040 Uiso 1 1 calc R U . . .
C57B C 0.4182(5) 0.6092(3) 0.6984(2) 0.0408(14) Uani 1 1 d . . . . .
H57B H 0.391754 0.646293 0.690334 0.049 Uiso 1 1 calc R U . . .
C58B C 0.4724(5) 0.6223(3) 0.7438(2) 0.0407(14) Uani 1 1 d . . . . .
C59B C 0.5130(4) 0.5712(3) 0.7564(2) 0.0342(11) Uani 1 1 d . . . . .
H59B H 0.551717 0.582343 0.787326 0.041 Uiso 1 1 calc R U . . .
C60B C 0.4968(3) 0.5023(3) 0.72293(19) 0.0284(10) Uani 1 1 d . . . . .
H60B H 0.523030 0.465303 0.731399 0.034 Uiso 1 1 calc R U . . .
C61B C 0.5824(3) 0.4234(2) 0.84934(17) 0.0202(8) Uani 1 1 d . . . . .
C62B C 0.6687(3) 0.4805(3) 0.8425(2) 0.0291(10) Uani 1 1 d . . . . .
H62A H 0.660213 0.530719 0.849131 0.044 Uiso 1 1 calc R U . . .
H62B H 0.686308 0.469833 0.806591 0.044 Uiso 1 1 calc R U . . .
H62C H 0.715978 0.478189 0.867369 0.044 Uiso 1 1 calc R U . . .
C63B C 0.2236(3) 0.1983(2) 0.72427(17) 0.0204(8) Uani 1 1 d . . . . .
C64B C 0.1493(4) 0.1275(3) 0.7197(2) 0.0409(13) Uani 1 1 d . . . . .
H64A H 0.092425 0.136767 0.710178 0.061 Uiso 1 1 calc R U . . .
H64B H 0.145358 0.109873 0.753433 0.061 Uiso 1 1 calc R U . . .
H64C H 0.161106 0.089308 0.692605 0.061 Uiso 1 1 calc R U . . .
C65B C 0.4481(4) 0.1867(3) 0.8005(2) 0.0307(10) Uani 1 1 d . . . . .
H65A H 0.408754 0.171661 0.768173 0.046 Uiso 1 1 calc R U . . .
H65B H 0.429667 0.148830 0.823005 0.046 Uiso 1 1 calc R U . . .
H65C H 0.510324 0.191381 0.791835 0.046 Uiso 1 1 calc R U . . .
C66B C 0.5063(3) 0.2987(3) 0.7045(2) 0.0329(11) Uani 1 1 d . . . . .
H66A H 0.549843 0.311159 0.734864 0.049 Uiso 1 1 calc R U . . .
H66B H 0.530532 0.329639 0.678283 0.049 Uiso 1 1 calc R U . . .
H66C H 0.494687 0.245598 0.689101 0.049 Uiso 1 1 calc R U . . .
O100 O -0.0594(9) 0.4047(6) 0.8079(4) 0.164(5) Uani 1 1 d G . . . .
H10A H -0.019606 0.430906 0.790048 0.246 Uiso 1 1 d G U . . .
H10B H -0.040150 0.422248 0.840494 0.246 Uiso 1 1 d G U . . .
Cl2 Cl 0.71200(17) 0.70385(11) 0.86821(7) 0.0427(4) Uani 0.8 1 d . . P C 1
O1 O 0.3104(3) 0.5306(3) 0.5417(2) 0.0643(13) Uani 1 1 d D . . . .
O2 O 0.6294(3) 0.6579(3) 0.8846(2) 0.0647(14) Uani 1 1 d . . . . .
O3 O 0.7118(4) 0.6815(4) 0.8131(2) 0.0567(16) Uani 0.8 1 d . . P C 1
O4 O 0.1722(3) 0.5550(3) 0.5229(2) 0.0738(14) Uani 1 1 d D . . . .
O5 O 0.3073(4) 0.6477(3) 0.5349(3) 0.0595(17) Uani 0.7 1 d D U P D 1
O6 O 0.7886(5) 0.6927(4) 0.8937(3) 0.0666(17) Uani 0.8 1 d . . P C 1
O9 O 0.2513(7) 0.6009(6) 0.61043(15) 0.099(3) Uani 0.7 1 d D U P D 1
O11 O 0.7147(7) 0.7813(4) 0.8805(3) 0.079(2) Uani 0.8 1 d . . P C 1
Cl3 Cl 0.6710(6) 0.7317(7) 0.8705(3) 0.051(2) Uani 0.2 1 d . . P C 2
O10 O 0.761(2) 0.745(3) 0.8941(12) 0.082(9) Uani 0.2 1 d . U P C 2
O16 O 0.628(2) 0.7827(16) 0.9017(11) 0.074(8) Uani 0.2 1 d . U P C 2
O19 O 0.6718(19) 0.742(2) 0.8171(10) 0.079(8) Uani 0.2 1 d . U P C 2
O7 O 0.2145(15) 0.5488(10) 0.5975(6) 0.085(5) Uani 0.3 1 d D U P D 2
Cl4 Cl 0.1305(7) 0.1789(7) 0.4127(4) 0.073(3) Uani 0.45 1 d . U P E 1
Cl5 Cl 0.0968(5) 0.1894(6) 0.4149(3) 0.0679(19) Uani 0.55 1 d . U P F 2
C15 C 0.1988(12) 0.3426(10) 0.5381(8) 0.028(4) Uani 0.45 1 d . U P E 1
H15 H 0.221236 0.395691 0.543912 0.033 Uiso 0.45 1 calc R U P E 1
C17 C 0.1519(13) 0.2267(10) 0.4780(9) 0.034(4) Uani 0.45 1 d . U P E 1
C35 C 0.1767(13) 0.3038(10) 0.4853(7) 0.040(4) Uani 0.45 1 d . U P E 1
H35 H 0.178953 0.329864 0.456660 0.047 Uiso 0.45 1 calc R U P E 1
C22 C 0.1295(11) 0.2389(9) 0.4781(7) 0.036(3) Uani 0.55 1 d . U P F 2
C24 C 0.1775(10) 0.3538(9) 0.5399(7) 0.031(3) Uani 0.55 1 d . U P F 2
H24 H 0.186582 0.406364 0.549006 0.037 Uiso 0.55 1 calc R U P F 2
C28 C 0.1518(10) 0.3163(8) 0.4890(6) 0.039(3) Uani 0.55 1 d . U P F 2
H28 H 0.149562 0.343681 0.461501 0.046 Uiso 0.55 1 calc R U P F 2
Cl16 Cl 0.25667(13) 0.58170(10) 0.55438(6) 0.0569(4) Uani 1 1 d D U . . .
O8 O 0.2844(15) 0.6625(2) 0.5686(8) 0.099(6) Uani 0.3 1 d D U P D 2
Cl6 Cl 0.80648(17) 0.30644(16) 1.09285(8) 0.0893(8) Uani 1 1 d . 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
DyA Fe1A 3.3980(7) . ?
DyA Fe2A 3.4147(6) . ?
DyA O1A 2.331(3) . ?
DyA O2A 2.557(3) . ?
DyA O5A 2.337(3) . ?
DyA O6A 2.560(3) . ?
DyA O10A 2.296(3) . ?
DyA O12A 2.310(3) . ?
DyA O13A 2.288(3) . ?
DyA O14A 2.290(3) . ?
Fe1A O1A 2.036(3) . ?
Fe1A O3A 1.884(3) . ?
Fe1A O9A 2.022(3) . ?
Fe1A O13A 1.965(3) . ?
Fe1A N1A 2.213(4) . ?
Fe1A N2A 2.166(4) . ?
Fe2A O5A 2.048(3) . ?
Fe2A O7A 1.894(3) . ?
Fe2A O11A 2.040(3) . ?
Fe2A O14A 1.946(3) . ?
Fe2A N3A 2.185(4) . ?
Fe2A N4A 2.194(4) . ?
Cl1A C13A 1.736(5) . ?
Cl2A C28A 1.753(6) . ?
Cl3A C43A 1.742(5) . ?
Cl4A C58A 1.737(5) . ?
O1A C1A 1.346(5) . ?
O2A C2A 1.379(5) . ?
O2A C7A 1.448(5) . ?
O3A C16A 1.318(6) . ?
O4A C17A 1.381(7) . ?
O4A C22A 1.435(7) . ?
O5A C31A 1.332(5) . ?
O6A C32A 1.388(5) . ?
O6A C37A 1.437(5) . ?
O7A C46A 1.307(5) . ?
O8A C47A 1.353(6) . ?
O8A C52A 1.443(5) . ?
O9A C61A 1.268(5) . ?
O10A C61A 1.257(5) . ?
O11A C63A 1.257(5) . ?
O12A C63A 1.256(5) . ?
O13A C65A 1.427(6) . ?
O14A C66A 1.410(5) . ?
N1A C9A 1.295(6) . ?
N1A C10A 1.444(5) . ?
N2A C24A 1.293(6) . ?
N2A C25A 1.429(6) . ?
N3A C39A 1.289(6) . ?
N3A C40A 1.440(5) . ?
N4A C54A 1.295(6) . ?
N4A C55A 1.427(5) . ?
C1A C2A 1.403(6) . ?
C1A C6A 1.381(6) . ?
C2A C3A 1.386(6) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.404(7) . ?
C4A C5A 1.375(7) . ?
C4A C8A 1.510(7) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.409(7) . ?
C6A C9A 1.456(6) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.384(7) . ?
C10A C15A 1.384(7) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.386(7) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.394(8) . ?
C13A C14A 1.364(9) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.398(7) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.407(7) . ?
C16A C21A 1.411(7) . ?
C17A C18A 1.378(8) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.386(10) . ?
C19A C20A 1.380(9) . ?
C19A C23A 1.524(8) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.410(7) . ?
C21A C24A 1.426(8) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.392(7) . ?
C25A C30A 1.396(6) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.389(8) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.375(8) . ?
C28A C29A 1.381(8) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.380(7) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.406(6) . ?
C31A C36A 1.406(6) . ?
C32A C33A 1.376(6) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.398(7) . ?
C34A C35A 1.385(7) . ?
C34A C38A 1.508(6) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.415(6) . ?
C36A C39A 1.449(6) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.388(7) . ?
C40A C45A 1.390(7) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.402(7) . ?
C42A H42C 0.9500 . ?
C42A C43A 1.382(9) . ?
C43A C44A 1.373(9) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.395(7) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.428(6) . ?
C46A C51A 1.408(7) . ?
C47A C48A 1.378(7) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.408(7) . ?
C49A C50A 1.372(7) . ?
C49A C53A 1.509(8) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.423(7) . ?
C51A C54A 1.425(6) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.388(7) . ?
C55A C60A 1.389(6) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.387(7) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.378(8) . ?
C58A C59A 1.384(8) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.390(6) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.491(7) . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63A C64A 1.513(7) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
DyB Fe1B 3.4200(7) . ?
DyB Fe2B 3.3902(7) . ?
DyB O1B 2.341(3) . ?
DyB O2B 2.580(3) . ?
DyB O5B 2.334(3) . ?
DyB O6B 2.531(3) . ?
DyB O10B 2.296(3) . ?
DyB O12B 2.305(3) . ?
DyB O13B 2.309(3) . ?
DyB O14B 2.287(3) . ?
Fe1B O1B 2.034(3) . ?
Fe1B O3B 1.899(3) . ?
Fe1B O9B 2.037(3) . ?
Fe1B O13B 1.954(3) . ?
Fe1B N1B 2.182(4) . ?
Fe1B N2B 2.200(4) . ?
Fe2B O5B 1.999(3) . ?
Fe2B O7B 1.875(3) . ?
Fe2B O11B 2.025(3) . ?
Fe2B O14B 1.967(3) . ?
Fe2B N3B 2.217(4) . ?
Fe2B N4B 2.172(4) . ?
Cl2B C28B 1.742(5) . ?
Cl4B C58B 1.757(5) . ?
O1B C1B 1.337(5) . ?
O2B C2B 1.373(6) . ?
O2B C7B 1.442(5) . ?
O3B C16B 1.311(5) . ?
O4B C17B 1.366(6) . ?
O4B C22B 1.447(6) . ?
O5B C31B 1.341(5) . ?
O6B C32B 1.386(5) . ?
O6B C37B 1.436(5) . ?
O7B C46B 1.318(5) . ?
O8B C47B 1.375(6) . ?
O8B C52B 1.431(8) . ?
O9B C61B 1.264(5) . ?
O10B C61B 1.256(5) . ?
O11B C63B 1.266(5) . ?
O12B C63B 1.262(5) . ?
O13B C65B 1.409(5) . ?
O14B C66B 1.417(5) . ?
N1B C9B 1.296(6) . ?
N1B C10B 1.434(6) . ?
N2B C24B 1.298(6) . ?
N2B C25B 1.438(5) . ?
N3B C39B 1.278(6) . ?
N3B C40B 1.442(6) . ?
N4B C54B 1.287(6) . ?
N4B C55B 1.443(6) . ?
C1B C2B 1.411(6) . ?
C1B C6B 1.393(6) . ?
C2B C3B 1.378(7) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.393(8) . ?
C4B C5B 1.378(8) . ?
C4B C8B 1.520(8) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.413(7) . ?
C6B C9B 1.450(7) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.386(7) . ?
C10B C15B 1.386(7) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.400(8) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.365(10) . ?
C13B C14B 1.379(10) . ?
C13B Cl6 1.745(6) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.389(7) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.428(6) . ?
C16B C21B 1.405(7) . ?
C17B C18B 1.370(7) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.372(8) . ?
C19B C20B 1.392(7) . ?
C19B C23B 1.525(8) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.421(7) . ?
C21B C24B 1.427(6) . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.390(6) . ?
C25B C30B 1.388(6) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.395(6) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.381(7) . ?
C28B C29B 1.380(7) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.386(7) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.399(6) . ?
C31B C36B 1.395(6) . ?
C32B C33B 1.380(6) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.402(7) . ?
C34B C35B 1.374(8) . ?
C34B C38B 1.521(8) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.417(7) . ?
C36B C39B 1.456(7) . ?
C37B H37A 0.9800 . ?
C37B H37B 0.9800 . ?
C37B H37C 0.9800 . ?
C38B H38A 0.9800 . ?
C38B H38B 0.9800 . ?
C38B H38C 0.9800 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.389(7) . ?
C40B C15 1.30(2) . ?
C40B C24 1.456(19) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.377(7) . ?
C42B H42B 0.9500 . ?
C42B H42A 0.9500 . ?
C42B C17 1.29(2) . ?
C42B C22 1.489(18) . ?
C46B C47B 1.414(6) . ?
C46B C51B 1.403(6) . ?
C47B C48B 1.381(7) . ?
C48B H48B 0.9500 . ?
C48B C49B 1.398(8) . ?
C49B C50B 1.369(7) . ?
C49B C53B 1.505(7) . ?
C50B H50B 0.9500 . ?
C50B C51B 1.410(7) . ?
C51B C54B 1.443(7) . ?
C52B H52A 0.9800 . ?
C52B H52B 0.9800 . ?
C52B H52C 0.9800 . ?
C53B H53A 0.9800 . ?
C53B H53B 0.9800 . ?
C53B H53C 0.9800 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.388(7) . ?
C55B C60B 1.383(7) . ?
C56B H56B 0.9500 . ?
C56B C57B 1.382(7) . ?
C57B H57B 0.9500 . ?
C57B C58B 1.379(8) . ?
C58B C59B 1.363(8) . ?
C59B H59B 0.9500 . ?
C59B C60B 1.395(7) . ?
C60B H60B 0.9500 . ?
C61B C62B 1.504(6) . ?
C62B H62A 0.9800 . ?
C62B H62B 0.9800 . ?
C62B H62C 0.9800 . ?
C63B C64B 1.490(6) . ?
C64B H64A 0.9800 . ?
C64B H64B 0.9800 . ?
C64B H64C 0.9800 . ?
C65B H65A 0.9800 . ?
C65B H65B 0.9800 . ?
C65B H65C 0.9800 . ?
C66B H66A 0.9800 . ?
C66B H66B 0.9800 . ?
C66B H66C 0.9800 . ?
O100 H10A 0.8701 . ?
O100 H10B 0.8697 . ?
Cl2 O2 1.451(5) . ?
Cl2 O3 1.421(5) . ?
Cl2 O6 1.429(8) . ?
Cl2 O11 1.431(7) . ?
O1 Cl16 1.445(3) . ?
O2 Cl3 1.472(11) . ?
O4 Cl16 1.446(3) . ?
O5 Cl16 1.450(3) . ?
O9 Cl16 1.448(3) . ?
Cl3 O10 1.46(4) . ?
Cl3 O16 1.47(3) . ?
Cl3 O19 1.43(3) . ?
O7 Cl16 1.447(3) . ?
Cl4 C17 1.76(2) . ?
Cl5 C22 1.737(17) . ?
C15 H15 0.9500 . ?
C15 C35 1.43(2) . ?
C17 C35 1.38(2) . ?
C35 H35 0.9500 . ?
C22 C28 1.382(19) . ?
C24 H24 0.9500 . ?
C24 C28 1.384(19) . ?
C28 H28 0.9500 . ?
Cl16 O8 1.446(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
Fe1A DyA Fe2A 149.155(16) . . ?
O1A DyA Fe1A 35.89(7) . . ?
O1A DyA Fe2A 173.76(7) . . ?
O1A DyA O2A 63.60(10) . . ?
O1A DyA O5A 140.03(10) . . ?
O1A DyA O6A 81.99(10) . . ?
O2A DyA Fe1A 96.30(7) . . ?
O2A DyA Fe2A 110.20(7) . . ?
O2A DyA O6A 67.75(10) . . ?
O5A DyA Fe1A 171.08(7) . . ?
O5A DyA Fe2A 35.90(7) . . ?
O5A DyA O2A 84.06(10) . . ?
O5A DyA O6A 63.52(10) . . ?
O6A DyA Fe1A 108.32(7) . . ?
O6A DyA Fe2A 96.46(7) . . ?
O10A DyA Fe1A 68.82(7) . . ?
O10A DyA Fe2A 103.11(8) . . ?
O10A DyA O1A 82.23(11) . . ?
O10A DyA O2A 129.85(11) . . ?
O10A DyA O5A 104.12(11) . . ?
O10A DyA O6A 72.28(11) . . ?
O10A DyA O12A 157.43(12) . . ?
O12A DyA Fe1A 107.00(8) . . ?
O12A DyA Fe2A 68.58(8) . . ?
O12A DyA O1A 107.63(11) . . ?
O12A DyA O2A 71.99(11) . . ?
O12A DyA O5A 81.62(11) . . ?
O12A DyA O6A 128.32(11) . . ?
O13A DyA Fe1A 33.80(7) . . ?
O13A DyA Fe2A 117.08(7) . . ?
O13A DyA O1A 66.66(10) . . ?
O13A DyA O2A 113.84(11) . . ?
O13A DyA O5A 152.94(10) . . ?
O13A DyA O6A 140.86(10) . . ?
O13A DyA O10A 80.49(11) . . ?
O13A DyA O12A 84.91(11) . . ?
O13A DyA O14A 88.75(10) . . ?
O14A DyA Fe1A 117.07(7) . . ?
O14A DyA Fe2A 32.99(7) . . ?
O14A DyA O1A 152.76(10) . . ?
O14A DyA O2A 141.74(10) . . ?
O14A DyA O5A 65.93(10) . . ?
O14A DyA O6A 114.12(10) . . ?
O14A DyA O10A 82.27(11) . . ?
O14A DyA O12A 80.29(11) . . ?
O1A Fe1A DyA 42.16(8) . . ?
O1A Fe1A N1A 82.86(13) . . ?
O1A Fe1A N2A 98.77(14) . . ?
O3A Fe1A DyA 135.59(11) . . ?
O3A Fe1A O1A 175.86(13) . . ?
O3A Fe1A O9A 86.26(14) . . ?
O3A Fe1A O13A 100.45(14) . . ?
O3A Fe1A N1A 98.18(14) . . ?
O3A Fe1A N2A 85.31(15) . . ?
O9A Fe1A DyA 79.94(9) . . ?
O9A Fe1A O1A 89.77(13) . . ?
O9A Fe1A N1A 88.67(13) . . ?
O9A Fe1A N2A 168.94(13) . . ?
O13A Fe1A DyA 40.39(9) . . ?
O13A Fe1A O1A 78.75(12) . . ?
O13A Fe1A O9A 95.41(13) . . ?
O13A Fe1A N1A 161.14(14) . . ?
O13A Fe1A N2A 93.15(14) . . ?
N1A Fe1A DyA 123.21(10) . . ?
N2A Fe1A DyA 111.11(10) . . ?
N2A Fe1A N1A 85.46(14) . . ?
O5A Fe2A DyA 42.01(8) . . ?
O5A Fe2A N3A 81.84(13) . . ?
O5A Fe2A N4A 96.57(13) . . ?
O7A Fe2A DyA 136.58(9) . . ?
O7A Fe2A O5A 178.59(13) . . ?
O7A Fe2A O11A 90.47(13) . . ?
O7A Fe2A O14A 100.55(13) . . ?
O7A Fe2A N3A 99.50(14) . . ?
O7A Fe2A N4A 84.02(13) . . ?
O11A Fe2A DyA 80.08(9) . . ?
O11A Fe2A O5A 89.19(13) . . ?
O11A Fe2A N3A 86.95(14) . . ?
O11A Fe2A N4A 167.99(13) . . ?
O14A Fe2A DyA 39.85(9) . . ?
O14A Fe2A O5A 78.13(12) . . ?
O14A Fe2A O11A 95.85(13) . . ?
O14A Fe2A N3A 159.72(13) . . ?
O14A Fe2A N4A 95.65(13) . . ?
N3A Fe2A DyA 121.89(10) . . ?
N3A Fe2A N4A 83.46(15) . . ?
N4A Fe2A DyA 111.18(9) . . ?
Fe1A O1A DyA 101.95(12) . . ?
C1A O1A DyA 126.1(2) . . ?
C1A O1A Fe1A 129.2(3) . . ?
C2A O2A DyA 117.9(2) . . ?
C2A O2A C7A 117.0(3) . . ?
C7A O2A DyA 125.1(3) . . ?
C16A O3A Fe1A 133.7(3) . . ?
C17A O4A C22A 117.3(5) . . ?
Fe2A O5A DyA 102.09(12) . . ?
C31A O5A DyA 125.4(2) . . ?
C31A O5A Fe2A 131.1(3) . . ?
C32A O6A DyA 117.5(2) . . ?
C32A O6A C37A 116.7(3) . . ?
C37A O6A DyA 125.7(3) . . ?
C46A O7A Fe2A 135.9(3) . . ?
C47A O8A C52A 114.8(4) . . ?
C61A O9A Fe1A 130.6(3) . . ?
C61A O10A DyA 135.0(3) . . ?
C63A O11A Fe2A 130.4(3) . . ?
C63A O12A DyA 134.3(3) . . ?
Fe1A O13A DyA 105.81(13) . . ?
C65A O13A DyA 131.9(3) . . ?
C65A O13A Fe1A 122.1(3) . . ?
Fe2A O14A DyA 107.16(13) . . ?
C66A O14A DyA 130.2(3) . . ?
C66A O14A Fe2A 122.5(3) . . ?
C9A N1A Fe1A 125.2(3) . . ?
C9A N1A C10A 115.7(4) . . ?
C10A N1A Fe1A 118.0(3) . . ?
C24A N2A Fe1A 123.3(3) . . ?
C24A N2A C25A 116.9(4) . . ?
C25A N2A Fe1A 118.4(3) . . ?
C39A N3A Fe2A 128.0(3) . . ?
C39A N3A C40A 118.4(4) . . ?
C40A N3A Fe2A 111.8(3) . . ?
C54A N4A Fe2A 124.2(3) . . ?
C54A N4A C55A 115.6(4) . . ?
C55A N4A Fe2A 119.3(3) . . ?
O1A C1A C2A 117.1(4) . . ?
O1A C1A C6A 123.4(4) . . ?
C6A C1A C2A 119.6(4) . . ?
O2A C2A C1A 114.3(4) . . ?
O2A C2A C3A 125.3(4) . . ?
C3A C2A C1A 120.4(4) . . ?
C2A C3A H3A 119.8 . . ?
C2A C3A C4A 120.5(4) . . ?
C4A C3A H3A 119.8 . . ?
C3A C4A C8A 120.0(5) . . ?
C5A C4A C3A 118.6(4) . . ?
C5A C4A C8A 121.4(5) . . ?
C4A C5A H5A 119.2 . . ?
C4A C5A C6A 121.6(4) . . ?
C6A C5A H5A 119.2 . . ?
C1A C6A C5A 119.3(4) . . ?
C1A C6A C9A 123.7(4) . . ?
C5A C6A C9A 116.8(4) . . ?
O2A C7A H7AA 109.5 . . ?
O2A C7A H7AB 109.5 . . ?
O2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C8A H8AA 109.5 . . ?
C4A C8A H8AB 109.5 . . ?
C4A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N1A C9A C6A 126.1(4) . . ?
N1A C9A H9A 117.0 . . ?
C6A C9A H9A 117.0 . . ?
C11A C10A N1A 119.0(4) . . ?
C11A C10A C15A 120.9(4) . . ?
C15A C10A N1A 120.0(4) . . ?
C10A C11A H11A 120.1 . . ?
C10A C11A C12A 119.7(5) . . ?
C12A C11A H11A 120.1 . . ?
C11A C12A H12A 120.6 . . ?
C11A C12A C13A 118.9(5) . . ?
C13A C12A H12A 120.6 . . ?
C12A C13A Cl1A 118.7(5) . . ?
C14A C13A Cl1A 119.5(5) . . ?
C14A C13A C12A 121.7(5) . . ?
C13A C14A H14A 120.4 . . ?
C13A C14A C15A 119.3(5) . . ?
C15A C14A H14A 120.4 . . ?
C10A C15A C14A 119.5(5) . . ?
C10A C15A H15A 120.3 . . ?
C14A C15A H15A 120.3 . . ?
O3A C16A C17A 119.5(5) . . ?
O3A C16A C21A 122.3(4) . . ?
C17A C16A C21A 118.2(5) . . ?
O4A C17A C16A 113.7(4) . . ?
C18A C17A O4A 125.0(5) . . ?
C18A C17A C16A 121.3(6) . . ?
C17A C18A H18A 119.7 . . ?
C17A C18A C19A 120.6(6) . . ?
C19A C18A H18A 119.7 . . ?
C18A C19A C23A 119.9(7) . . ?
C20A C19A C18A 119.6(5) . . ?
C20A C19A C23A 120.5(7) . . ?
C19A C20A H20A 119.6 . . ?
C19A C20A C21A 120.9(6) . . ?
C21A C20A H20A 119.6 . . ?
C16A C21A C24A 122.2(4) . . ?
C20A C21A C16A 119.4(5) . . ?
C20A C21A C24A 118.3(5) . . ?
O4A C22A H22D 109.5 . . ?
O4A C22A H22E 109.5 . . ?
O4A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C19A C23A H23D 109.5 . . ?
C19A C23A H23E 109.5 . . ?
C19A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N2A C24A C21A 127.2(5) . . ?
N2A C24A H24A 116.4 . . ?
C21A C24A H24A 116.4 . . ?
C26A C25A N2A 119.8(4) . . ?
C26A C25A C30A 119.7(5) . . ?
C30A C25A N2A 120.4(4) . . ?
C25A C26A H26A 119.8 . . ?
C27A C26A C25A 120.4(5) . . ?
C27A C26A H26A 119.8 . . ?
C26A C27A H27A 120.6 . . ?
C28A C27A C26A 118.7(5) . . ?
C28A C27A H27A 120.6 . . ?
C27A C28A Cl2A 118.7(4) . . ?
C27A C28A C29A 121.9(5) . . ?
C29A C28A Cl2A 119.4(4) . . ?
C28A C29A H29A 120.3 . . ?
C30A C29A C28A 119.4(5) . . ?
C30A C29A H29A 120.3 . . ?
C25A C30A H30A 120.0 . . ?
C29A C30A C25A 119.9(5) . . ?
C29A C30A H30A 120.0 . . ?
O5A C31A C32A 118.1(4) . . ?
O5A C31A C36A 123.4(4) . . ?
C32A C31A C36A 118.5(4) . . ?
O6A C32A C31A 113.3(4) . . ?
C33A C32A O6A 125.3(4) . . ?
C33A C32A C31A 121.4(4) . . ?
C32A C33A H33A 119.4 . . ?
C32A C33A C34A 121.1(4) . . ?
C34A C33A H33A 119.4 . . ?
C33A C34A C38A 120.1(4) . . ?
C35A C34A C33A 118.1(4) . . ?
C35A C34A C38A 121.8(4) . . ?
C34A C35A H35A 119.0 . . ?
C34A C35A C36A 122.0(4) . . ?
C36A C35A H35A 119.0 . . ?
C31A C36A C35A 118.9(4) . . ?
C31A C36A C39A 122.7(4) . . ?
C35A C36A C39A 118.3(4) . . ?
O6A C37A H37D 109.5 . . ?
O6A C37A H37E 109.5 . . ?
O6A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C34A C38A H38D 109.5 . . ?
C34A C38A H38E 109.5 . . ?
C34A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
N3A C39A C36A 125.5(4) . . ?
N3A C39A H39A 117.3 . . ?
C36A C39A H39A 117.3 . . ?
C41A C40A N3A 119.8(4) . . ?
C41A C40A C45A 120.9(4) . . ?
C45A C40A N3A 118.8(4) . . ?
C40A C41A H41A 120.1 . . ?
C40A C41A C42A 119.8(5) . . ?
C42A C41A H41A 120.1 . . ?
C41A C42A H42C 120.7 . . ?
C43A C42A C41A 118.5(5) . . ?
C43A C42A H42C 120.7 . . ?
C42A C43A Cl3A 118.7(5) . . ?
C44A C43A Cl3A 119.4(5) . . ?
C44A C43A C42A 121.9(5) . . ?
C43A C44A H44A 120.1 . . ?
C43A C44A C45A 119.7(5) . . ?
C45A C44A H44A 120.1 . . ?
C40A C45A C44A 119.0(5) . . ?
C40A C45A H45A 120.5 . . ?
C44A C45A H45A 120.5 . . ?
O7A C46A C47A 119.4(4) . . ?
O7A C46A C51A 123.0(4) . . ?
C51A C46A C47A 117.6(4) . . ?
O8A C47A C46A 112.8(4) . . ?
O8A C47A C48A 126.9(4) . . ?
C48A C47A C46A 120.3(4) . . ?
C47A C48A H48A 118.7 . . ?
C47A C48A C49A 122.6(4) . . ?
C49A C48A H48A 118.7 . . ?
C48A C49A C53A 120.1(5) . . ?
C50A C49A C48A 117.4(5) . . ?
C50A C49A C53A 122.3(5) . . ?
C49A C50A H50A 119.0 . . ?
C49A C50A C51A 122.0(5) . . ?
C51A C50A H50A 119.0 . . ?
C46A C51A C50A 120.1(4) . . ?
C46A C51A C54A 121.7(4) . . ?
C50A C51A C54A 118.2(5) . . ?
O8A C52A H52D 109.5 . . ?
O8A C52A H52E 109.5 . . ?
O8A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C49A C53A H53D 109.5 . . ?
C49A C53A H53E 109.5 . . ?
C49A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
N4A C54A C51A 127.2(4) . . ?
N4A C54A H54A 116.4 . . ?
C51A C54A H54A 116.4 . . ?
C56A C55A N4A 120.4(4) . . ?
C56A C55A C60A 120.5(4) . . ?
C60A C55A N4A 119.1(4) . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A C55A 120.1(5) . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A H57A 120.6 . . ?
C58A C57A C56A 118.8(5) . . ?
C58A C57A H57A 120.6 . . ?
C57A C58A Cl4A 119.5(4) . . ?
C57A C58A C59A 122.2(5) . . ?
C59A C58A Cl4A 118.3(4) . . ?
C58A C59A H59A 120.6 . . ?
C58A C59A C60A 118.7(4) . . ?
C60A C59A H59A 120.6 . . ?
C55A C60A C59A 119.8(4) . . ?
C55A C60A H60A 120.1 . . ?
C59A C60A H60A 120.1 . . ?
O9A C61A C62A 116.7(4) . . ?
O10A C61A O9A 124.1(4) . . ?
O10A C61A C62A 119.2(4) . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
O11A C63A C64A 117.5(4) . . ?
O12A C63A O11A 125.6(4) . . ?
O12A C63A C64A 116.9(4) . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
O13A C65A H65D 109.5 . . ?
O13A C65A H65E 109.5 . . ?
O13A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
O14A C66A H66D 109.5 . . ?
O14A C66A H66E 109.5 . . ?
O14A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
Fe2B DyB Fe1B 145.866(16) . . ?
O1B DyB Fe1B 35.49(7) . . ?
O1B DyB Fe2B 176.00(8) . . ?
O1B DyB O2B 62.91(10) . . ?
O1B DyB O6B 86.73(10) . . ?
O2B DyB Fe1B 95.09(7) . . ?
O2B DyB Fe2B 114.01(7) . . ?
O5B DyB Fe1B 177.15(8) . . ?
O5B DyB Fe2B 35.12(7) . . ?
O5B DyB O1B 143.84(10) . . ?
O5B DyB O2B 85.53(10) . . ?
O5B DyB O6B 63.48(10) . . ?
O6B DyB Fe1B 114.22(7) . . ?
O6B DyB Fe2B 94.33(7) . . ?
O6B DyB O2B 66.56(11) . . ?
O10B DyB Fe1B 67.71(8) . . ?
O10B DyB Fe2B 104.77(8) . . ?
O10B DyB O1B 79.23(11) . . ?
O10B DyB O2B 126.30(11) . . ?
O10B DyB O5B 109.70(11) . . ?
O10B DyB O6B 75.11(11) . . ?
O10B DyB O12B 157.28(12) . . ?
O10B DyB O13B 80.58(11) . . ?
O12B DyB Fe1B 104.79(8) . . ?
O12B DyB Fe2B 68.78(8) . . ?
O12B DyB O1B 107.50(11) . . ?
O12B DyB O2B 74.57(11) . . ?
O12B DyB O5B 78.06(11) . . ?
O12B DyB O6B 126.11(11) . . ?
O12B DyB O13B 82.58(11) . . ?
O13B DyB Fe1B 33.23(7) . . ?
O13B DyB Fe2B 114.32(7) . . ?
O13B DyB O1B 65.94(10) . . ?
O13B DyB O2B 112.82(10) . . ?
O13B DyB O5B 148.63(10) . . ?
O13B DyB O6B 146.37(10) . . ?
O14B DyB Fe1B 113.38(7) . . ?
O14B DyB Fe2B 34.01(7) . . ?
O14B DyB O1B 148.42(10) . . ?
O14B DyB O2B 147.00(10) . . ?
O14B DyB O5B 66.88(10) . . ?
O14B DyB O6B 112.42(10) . . ?
O14B DyB O10B 81.79(11) . . ?
O14B DyB O12B 81.99(11) . . ?
O14B DyB O13B 86.25(10) . . ?
O1B Fe1B DyB 41.93(8) . . ?
O1B Fe1B O9B 91.32(12) . . ?
O1B Fe1B N1B 82.57(13) . . ?
O1B Fe1B N2B 95.26(13) . . ?
O3B Fe1B DyB 137.87(10) . . ?
O3B Fe1B O1B 178.84(14) . . ?
O3B Fe1B O9B 89.74(13) . . ?
O3B Fe1B O13B 100.68(13) . . ?
O3B Fe1B N1B 97.97(14) . . ?
O3B Fe1B N2B 83.78(14) . . ?
O9B Fe1B DyB 81.08(8) . . ?
O9B Fe1B N1B 87.01(14) . . ?
O9B Fe1B N2B 168.19(13) . . ?
O13B Fe1B DyB 40.36(8) . . ?
O13B Fe1B O1B 78.75(12) . . ?
O13B Fe1B O9B 94.98(13) . . ?
O13B Fe1B N1B 161.24(13) . . ?
O13B Fe1B N2B 95.92(13) . . ?
N1B Fe1B DyB 122.24(10) . . ?
N1B Fe1B N2B 84.14(14) . . ?
N2B Fe1B DyB 110.29(9) . . ?
O5B Fe2B DyB 42.20(8) . . ?
O5B Fe2B O11B 90.56(13) . . ?
O5B Fe2B N3B 83.27(13) . . ?
O5B Fe2B N4B 95.82(14) . . ?
O7B Fe2B DyB 138.12(10) . . ?
O7B Fe2B O5B 178.55(14) . . ?
O7B Fe2B O11B 88.16(13) . . ?
O7B Fe2B O14B 100.85(14) . . ?
O7B Fe2B N3B 96.02(15) . . ?
O7B Fe2B N4B 85.39(14) . . ?
O11B Fe2B DyB 80.69(9) . . ?
O11B Fe2B N3B 88.62(14) . . ?
O11B Fe2B N4B 171.78(13) . . ?
O14B Fe2B DyB 40.56(9) . . ?
O14B Fe2B O5B 79.90(12) . . ?
O14B Fe2B O11B 93.24(13) . . ?
O14B Fe2B N3B 163.08(14) . . ?
O14B Fe2B N4B 92.98(13) . . ?
N3B Fe2B DyB 123.66(10) . . ?
N4B Fe2B DyB 107.53(10) . . ?
N4B Fe2B N3B 86.99(14) . . ?
Fe1B O1B DyB 102.59(12) . . ?
C1B O1B DyB 125.7(3) . . ?
C1B O1B Fe1B 130.3(3) . . ?
C2B O2B DyB 117.2(3) . . ?
C2B O2B C7B 117.0(4) . . ?
C7B O2B DyB 125.0(3) . . ?
C16B O3B Fe1B 134.7(3) . . ?
C17B O4B C22B 115.3(4) . . ?
Fe2B O5B DyB 102.68(12) . . ?
C31B O5B DyB 125.4(3) . . ?
C31B O5B Fe2B 128.7(3) . . ?
C32B O6B DyB 118.3(3) . . ?
C32B O6B C37B 116.7(3) . . ?
C37B O6B DyB 124.7(3) . . ?
C46B O7B Fe2B 135.6(3) . . ?
C47B O8B C52B 116.5(5) . . ?
C61B O9B Fe1B 129.0(3) . . ?
C61B O10B DyB 136.9(3) . . ?
C63B O11B Fe2B 130.9(3) . . ?
C63B O12B DyB 135.2(3) . . ?
Fe1B O13B DyB 106.41(12) . . ?
C65B O13B DyB 130.4(3) . . ?
C65B O13B Fe1B 122.9(3) . . ?
Fe2B O14B DyB 105.43(12) . . ?
C66B O14B DyB 133.3(3) . . ?
C66B O14B Fe2B 121.2(3) . . ?
C9B N1B Fe1B 127.2(3) . . ?
C9B N1B C10B 117.5(4) . . ?
C10B N1B Fe1B 114.2(3) . . ?
C24B N2B Fe1B 123.8(3) . . ?
C24B N2B C25B 115.9(4) . . ?
C25B N2B Fe1B 119.3(3) . . ?
C39B N3B Fe2B 125.3(3) . . ?
C39B N3B C40B 117.0(4) . . ?
C40B N3B Fe2B 116.9(3) . . ?
C54B N4B Fe2B 124.0(3) . . ?
C54B N4B C55B 115.4(4) . . ?
C55B N4B Fe2B 119.8(3) . . ?
O1B C1B C2B 117.2(4) . . ?
O1B C1B C6B 123.7(4) . . ?
C6B C1B C2B 119.0(4) . . ?
O2B C2B C1B 113.7(4) . . ?
O2B C2B C3B 125.3(4) . . ?
C3B C2B C1B 121.0(5) . . ?
C2B C3B H3B 119.8 . . ?
C2B C3B C4B 120.4(5) . . ?
C4B C3B H3B 119.8 . . ?
C3B C4B C8B 120.4(6) . . ?
C5B C4B C3B 119.0(5) . . ?
C5B C4B C8B 120.5(6) . . ?
C4B C5B H5B 119.1 . . ?
C4B C5B C6B 121.8(5) . . ?
C6B C5B H5B 119.1 . . ?
C1B C6B C5B 118.8(5) . . ?
C1B C6B C9B 122.7(4) . . ?
C5B C6B C9B 118.3(4) . . ?
O2B C7B H7BA 109.5 . . ?
O2B C7B H7BB 109.5 . . ?
O2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C4B C8B H8BA 109.5 . . ?
C4B C8B H8BB 109.5 . . ?
C4B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N1B C9B C6B 125.8(4) . . ?
N1B C9B H9B 117.1 . . ?
C6B C9B H9B 117.1 . . ?
C11B C10B N1B 120.9(5) . . ?
C15B C10B N1B 118.5(4) . . ?
C15B C10B C11B 120.3(5) . . ?
C10B C11B H11B 120.2 . . ?
C10B C11B C12B 119.6(6) . . ?
C12B C11B H11B 120.2 . . ?
C11B C12B H12B 120.4 . . ?
C13B C12B C11B 119.1(5) . . ?
C13B C12B H12B 120.4 . . ?
C12B C13B C14B 122.1(5) . . ?
C12B C13B Cl6 119.4(5) . . ?
C14B C13B Cl6 118.5(6) . . ?
C13B C14B H14B 120.5 . . ?
C13B C14B C15B 119.0(6) . . ?
C15B C14B H14B 120.5 . . ?
C10B C15B C14B 119.9(5) . . ?
C10B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
O3B C16B C17B 119.1(4) . . ?
O3B C16B C21B 123.1(4) . . ?
C21B C16B C17B 117.8(4) . . ?
O4B C17B C16B 112.9(4) . . ?
O4B C17B C18B 127.0(4) . . ?
C18B C17B C16B 120.0(5) . . ?
C17B C18B H18B 118.5 . . ?
C17B C18B C19B 123.0(5) . . ?
C19B C18B H18B 118.5 . . ?
C18B C19B C20B 118.4(5) . . ?
C18B C19B C23B 121.2(5) . . ?
C20B C19B C23B 120.4(6) . . ?
C19B C20B H20B 119.6 . . ?
C19B C20B C21B 120.7(5) . . ?
C21B C20B H20B 119.6 . . ?
C16B C21B C20B 120.0(4) . . ?
C16B C21B C24B 121.8(4) . . ?
C20B C21B C24B 118.2(5) . . ?
O4B C22B H22A 109.5 . . ?
O4B C22B H22B 109.5 . . ?
O4B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C19B C23B H23A 109.5 . . ?
C19B C23B H23B 109.5 . . ?
C19B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
N2B C24B C21B 127.0(4) . . ?
N2B C24B H24B 116.5 . . ?
C21B C24B H24B 116.5 . . ?
C26B C25B N2B 118.9(4) . . ?
C30B C25B N2B 119.9(4) . . ?
C30B C25B C26B 121.1(4) . . ?
C25B C26B H26B 120.5 . . ?
C25B C26B C27B 119.0(4) . . ?
C27B C26B H26B 120.5 . . ?
C26B C27B H27B 120.6 . . ?
C28B C27B C26B 118.9(4) . . ?
C28B C27B H27B 120.6 . . ?
C27B C28B Cl2B 118.4(4) . . ?
C29B C28B Cl2B 118.9(4) . . ?
C29B C28B C27B 122.6(4) . . ?
C28B C29B H29B 120.8 . . ?
C28B C29B C30B 118.4(5) . . ?
C30B C29B H29B 120.8 . . ?
C25B C30B H30B 120.0 . . ?
C29B C30B C25B 120.0(5) . . ?
C29B C30B H30B 120.0 . . ?
O5B C31B C32B 117.5(4) . . ?
O5B C31B C36B 123.2(4) . . ?
C36B C31B C32B 119.3(4) . . ?
O6B C32B C31B 113.2(4) . . ?
C33B C32B O6B 125.6(4) . . ?
C33B C32B C31B 121.1(4) . . ?
C32B C33B H33B 120.1 . . ?
C32B C33B C34B 119.9(5) . . ?
C34B C33B H33B 120.1 . . ?
C33B C34B C38B 119.4(5) . . ?
C35B C34B C33B 119.5(5) . . ?
C35B C34B C38B 121.0(5) . . ?
C34B C35B H35B 119.5 . . ?
C34B C35B C36B 121.0(5) . . ?
C36B C35B H35B 119.5 . . ?
C31B C36B C35B 119.1(4) . . ?
C31B C36B C39B 123.2(4) . . ?
C35B C36B C39B 117.4(4) . . ?
O6B C37B H37A 109.5 . . ?
O6B C37B H37B 109.5 . . ?
O6B C37B H37C 109.5 . . ?
H37A C37B H37B 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
C34B C38B H38A 109.5 . . ?
C34B C38B H38B 109.5 . . ?
C34B C38B H38C 109.5 . . ?
H38A C38B H38B 109.5 . . ?
H38A C38B H38C 109.5 . . ?
H38B C38B H38C 109.5 . . ?
N3B C39B C36B 125.9(4) . . ?
N3B C39B H39B 117.0 . . ?
C36B C39B H39B 117.0 . . ?
N3B C40B C24 118.4(7) . . ?
C41B C40B N3B 118.6(4) . . ?
C41B C40B C24 122.8(7) . . ?
C15 C40B N3B 124.0(9) . . ?
C15 C40B C41B 116.1(9) . . ?
C40B C41B H41B 119.7 . . ?
C42B C41B C40B 120.7(5) . . ?
C42B C41B H41B 119.7 . . ?
C41B C42B H42B 119.1 . . ?
C41B C42B H42A 122.1 . . ?
C41B C42B C22 115.8(7) . . ?
C17 C42B C41B 121.7(9) . . ?
C17 C42B H42B 119.1 . . ?
C22 C42B H42A 122.1 . . ?
O7B C46B C47B 119.8(4) . . ?
O7B C46B C51B 122.3(4) . . ?
C51B C46B C47B 117.9(4) . . ?
O8B C47B C46B 121.8(4) . . ?
O8B C47B C48B 117.8(4) . . ?
C48B C47B C46B 120.1(5) . . ?
C47B C48B H48B 118.8 . . ?
C47B C48B C49B 122.3(5) . . ?
C49B C48B H48B 118.8 . . ?
C48B C49B C53B 120.8(5) . . ?
C50B C49B C48B 117.4(5) . . ?
C50B C49B C53B 121.8(5) . . ?
C49B C50B H50B 118.9 . . ?
C49B C50B C51B 122.2(5) . . ?
C51B C50B H50B 118.9 . . ?
C46B C51B C50B 119.8(4) . . ?
C46B C51B C54B 122.5(4) . . ?
C50B C51B C54B 117.7(4) . . ?
O8B C52B H52A 109.5 . . ?
O8B C52B H52B 109.5 . . ?
O8B C52B H52C 109.5 . . ?
H52A C52B H52B 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
C49B C53B H53A 109.5 . . ?
C49B C53B H53B 109.5 . . ?
C49B C53B H53C 109.5 . . ?
H53A C53B H53B 109.5 . . ?
H53A C53B H53C 109.5 . . ?
H53B C53B H53C 109.5 . . ?
N4B C54B C51B 126.7(4) . . ?
N4B C54B H54B 116.7 . . ?
C51B C54B H54B 116.7 . . ?
C56B C55B N4B 119.3(4) . . ?
C60B C55B N4B 119.7(4) . . ?
C60B C55B C56B 120.9(4) . . ?
C55B C56B H56B 120.3 . . ?
C57B C56B C55B 119.3(5) . . ?
C57B C56B H56B 120.3 . . ?
C56B C57B H57B 120.5 . . ?
C58B C57B C56B 119.1(5) . . ?
C58B C57B H57B 120.5 . . ?
C57B C58B Cl4B 118.8(4) . . ?
C59B C58B Cl4B 118.8(5) . . ?
C59B C58B C57B 122.4(5) . . ?
C58B C59B H59B 120.6 . . ?
C58B C59B C60B 118.8(5) . . ?
C60B C59B H59B 120.6 . . ?
C55B C60B C59B 119.5(5) . . ?
C55B C60B H60B 120.3 . . ?
C59B C60B H60B 120.3 . . ?
O9B C61B C62B 117.6(4) . . ?
O10B C61B O9B 125.0(4) . . ?
O10B C61B C62B 117.4(4) . . ?
C61B C62B H62A 109.5 . . ?
C61B C62B H62B 109.5 . . ?
C61B C62B H62C 109.5 . . ?
H62A C62B H62B 109.5 . . ?
H62A C62B H62C 109.5 . . ?
H62B C62B H62C 109.5 . . ?
O11B C63B C64B 116.7(4) . . ?
O12B C63B O11B 124.3(4) . . ?
O12B C63B C64B 119.0(4) . . ?
C63B C64B H64A 109.5 . . ?
C63B C64B H64B 109.5 . . ?
C63B C64B H64C 109.5 . . ?
H64A C64B H64B 109.5 . . ?
H64A C64B H64C 109.5 . . ?
H64B C64B H64C 109.5 . . ?
O13B C65B H65A 109.5 . . ?
O13B C65B H65B 109.5 . . ?
O13B C65B H65C 109.5 . . ?
H65A C65B H65B 109.5 . . ?
H65A C65B H65C 109.5 . . ?
H65B C65B H65C 109.5 . . ?
O14B C66B H66A 109.5 . . ?
O14B C66B H66B 109.5 . . ?
O14B C66B H66C 109.5 . . ?
H66A C66B H66B 109.5 . . ?
H66A C66B H66C 109.5 . . ?
H66B C66B H66C 109.5 . . ?
H10A O100 H10B 104.5 . . ?
O3 Cl2 O2 106.9(4) . . ?
O3 Cl2 O6 109.7(4) . . ?
O3 Cl2 O11 110.2(4) . . ?
O6 Cl2 O2 110.9(4) . . ?
O6 Cl2 O11 109.3(6) . . ?
O11 Cl2 O2 109.8(5) . . ?
O10 Cl3 O2 99(2) . . ?
O10 Cl3 O16 108(2) . . ?
O16 Cl3 O2 104.9(13) . . ?
O19 Cl3 O2 121.2(15) . . ?
O19 Cl3 O10 111.9(18) . . ?
O19 Cl3 O16 110(2) . . ?
C40B C15 H15 118.2 . . ?
C40B C15 C35 123.7(16) . . ?
C35 C15 H15 118.2 . . ?
C42B C17 Cl4 123.1(13) . . ?
C42B C17 C35 120.2(17) . . ?
C35 C17 Cl4 116.7(16) . . ?
C15 C35 H35 121.7 . . ?
C17 C35 C15 116.7(17) . . ?
C17 C35 H35 121.7 . . ?
C42B C22 Cl5 115.2(10) . . ?
C28 C22 C42B 122.8(13) . . ?
C28 C22 Cl5 121.6(13) . . ?
C40B C24 H24 121.5 . . ?
C28 C24 C40B 117.0(13) . . ?
C28 C24 H24 121.5 . . ?
C22 C28 C24 120.0(15) . . ?
C22 C28 H28 120.0 . . ?
C24 C28 H28 120.0 . . ?
O1 Cl16 O4 110.2(3) . . ?
O1 Cl16 O5 102.5(4) . . ?
O1 Cl16 O9 112.0(5) . . ?
O1 Cl16 O7 96.3(8) . . ?
O1 Cl16 O8 129.6(10) . . ?
O4 Cl16 O5 105.6(4) . . ?
O4 Cl16 O9 116.4(5) . . ?
O4 Cl16 O7 90.7(10) . . ?
O9 Cl16 O5 109.1(4) . . ?
O8 Cl16 O4 111.6(10) . . ?
O8 Cl16 O7 109.9(4) . . ?

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
DyA Fe1A O3A C16A 143.9(4) . . . . ?
DyA Fe2A O7A C46A 137.7(4) . . . . ?
DyA O1A C1A C2A -8.9(5) . . . . ?
DyA O1A C1A C6A 171.2(3) . . . . ?
DyA O2A C2A C1A 7.3(5) . . . . ?
DyA O2A C2A C3A -175.1(4) . . . . ?
DyA O5A C31A C32A -12.5(5) . . . . ?
DyA O5A C31A C36A 168.9(3) . . . . ?
DyA O6A C32A C31A 10.9(5) . . . . ?
DyA O6A C32A C33A -170.8(4) . . . . ?
DyA O10A C61A O9A 4.8(7) . . . . ?
DyA O10A C61A C62A -175.8(4) . . . . ?
DyA O12A C63A O11A -11.2(7) . . . . ?
DyA O12A C63A C64A 168.3(3) . . . . ?
Fe1A O1A C1A C2A 148.8(3) . . . . ?
Fe1A O1A C1A C6A -31.1(6) . . . . ?
Fe1A O3A C16A C17A 153.2(4) . . . . ?
Fe1A O3A C16A C21A -24.3(7) . . . . ?
Fe1A O9A C61A O10A -15.9(7) . . . . ?
Fe1A O9A C61A C62A 164.8(4) . . . . ?
Fe1A N1A C9A C6A 8.5(7) . . . . ?
Fe1A N1A C10A C11A -52.9(5) . . . . ?
Fe1A N1A C10A C15A 123.8(5) . . . . ?
Fe1A N2A C24A C21A 9.0(8) . . . . ?
Fe1A N2A C25A C26A 109.9(4) . . . . ?
Fe1A N2A C25A C30A -66.5(5) . . . . ?
Fe2A O5A C31A C32A 151.1(3) . . . . ?
Fe2A O5A C31A C36A -27.5(6) . . . . ?
Fe2A O7A C46A C47A 160.0(3) . . . . ?
Fe2A O7A C46A C51A -20.1(7) . . . . ?
Fe2A O11A C63A O12A -0.9(7) . . . . ?
Fe2A O11A C63A C64A 179.6(3) . . . . ?
Fe2A N3A C39A C36A 11.6(8) . . . . ?
Fe2A N3A C40A C41A 108.8(4) . . . . ?
Fe2A N3A C40A C45A -63.0(5) . . . . ?
Fe2A N4A C54A C51A 9.2(7) . . . . ?
Fe2A N4A C55A C56A 113.8(4) . . . . ?
Fe2A N4A C55A C60A -64.2(5) . . . . ?
Cl1A C13A C14A C15A 176.6(5) . . . . ?
Cl2A C28A C29A C30A -176.9(4) . . . . ?
Cl3A C43A C44A C45A -173.6(4) . . . . ?
Cl4A C58A C59A C60A -175.3(4) . . . . ?
O1A C1A C2A O2A 0.1(6) . . . . ?
O1A C1A C2A C3A -177.7(4) . . . . ?
O1A C1A C6A C5A 177.6(4) . . . . ?
O1A C1A C6A C9A 2.0(7) . . . . ?
O2A C2A C3A C4A -178.0(4) . . . . ?
O3A C16A C17A O4A 0.1(8) . . . . ?
O3A C16A C17A C18A -178.4(5) . . . . ?
O3A C16A C21A C20A -179.6(5) . . . . ?
O3A C16A C21A C24A 1.0(8) . . . . ?
O4A C17A C18A C19A 179.8(6) . . . . ?
O5A C31A C32A O6A -0.3(6) . . . . ?
O5A C31A C32A C33A -178.6(4) . . . . ?
O5A C31A C36A C35A 179.1(4) . . . . ?
O5A C31A C36A C39A 2.9(7) . . . . ?
O6A C32A C33A C34A -178.4(4) . . . . ?
O7A C46A C47A O8A 0.1(6) . . . . ?
O7A C46A C47A C48A -178.8(5) . . . . ?
O7A C46A C51A C50A 178.9(5) . . . . ?
O7A C46A C51A C54A 1.6(8) . . . . ?
O8A C47A C48A C49A 179.1(6) . . . . ?
O9A Fe1A O3A C16A -144.6(4) . . . . ?
O11A Fe2A O7A C46A -146.2(4) . . . . ?
O13A Fe1A O3A C16A 120.6(4) . . . . ?
O14A Fe2A O7A C46A 117.7(4) . . . . ?
N1A Fe1A O3A C16A -56.5(5) . . . . ?
N1A C10A C11A C12A 177.1(4) . . . . ?
N1A C10A C15A C14A -176.1(5) . . . . ?
N2A Fe1A O3A C16A 28.2(4) . . . . ?
N2A C25A C26A C27A -175.5(5) . . . . ?
N2A C25A C30A C29A 175.5(4) . . . . ?
N3A Fe2A O7A C46A -59.3(4) . . . . ?
N3A C40A C41A C42A -169.3(5) . . . . ?
N3A C40A C45A C44A 170.3(4) . . . . ?
N4A Fe2A O7A C46A 23.1(4) . . . . ?
N4A C55A C56A C57A -176.3(5) . . . . ?
N4A C55A C60A C59A 177.5(4) . . . . ?
C1A C2A C3A C4A -0.5(7) . . . . ?
C1A C6A C9A N1A 8.2(8) . . . . ?
C2A C1A C6A C5A -2.3(7) . . . . ?
C2A C1A C6A C9A -177.9(4) . . . . ?
C2A C3A C4A C5A -1.1(8) . . . . ?
C2A C3A C4A C8A 175.3(5) . . . . ?
C3A C4A C5A C6A 1.0(8) . . . . ?
C4A C5A C6A C1A 0.7(7) . . . . ?
C4A C5A C6A C9A 176.6(5) . . . . ?
C5A C6A C9A N1A -167.5(5) . . . . ?
C6A C1A C2A O2A -180.0(4) . . . . ?
C6A C1A C2A C3A 2.2(7) . . . . ?
C7A O2A C2A C1A -173.7(4) . . . . ?
C7A O2A C2A C3A 4.0(7) . . . . ?
C8A C4A C5A C6A -175.4(5) . . . . ?
C9A N1A C10A C11A 138.5(5) . . . . ?
C9A N1A C10A C15A -44.9(6) . . . . ?
C10A N1A C9A C6A 176.3(4) . . . . ?
C10A C11A C12A C13A -1.0(8) . . . . ?
C11A C10A C15A C14A 0.5(9) . . . . ?
C11A C12A C13A Cl1A -175.8(4) . . . . ?
C11A C12A C13A C14A 0.7(10) . . . . ?
C12A C13A C14A C15A 0.2(10) . . . . ?
C13A C14A C15A C10A -0.8(10) . . . . ?
C15A C10A C11A C12A 0.4(8) . . . . ?
C16A C17A C18A C19A -1.9(10) . . . . ?
C16A C21A C24A N2A 4.3(9) . . . . ?
C17A C16A C21A C20A 2.8(8) . . . . ?
C17A C16A C21A C24A -176.6(5) . . . . ?
C17A C18A C19A C20A 2.3(11) . . . . ?
C17A C18A C19A C23A -177.5(7) . . . . ?
C18A C19A C20A C21A -0.2(11) . . . . ?
C19A C20A C21A C16A -2.4(10) . . . . ?
C19A C20A C21A C24A 177.1(6) . . . . ?
C20A C21A C24A N2A -175.1(6) . . . . ?
C21A C16A C17A O4A 177.8(5) . . . . ?
C21A C16A C17A C18A -0.7(9) . . . . ?
C22A O4A C17A C16A -171.5(6) . . . . ?
C22A O4A C17A C18A 7.0(9) . . . . ?
C23A C19A C20A C21A 179.6(7) . . . . ?
C24A N2A C25A C26A -56.9(6) . . . . ?
C24A N2A C25A C30A 126.7(5) . . . . ?
C25A N2A C24A C21A 175.1(5) . . . . ?
C25A C26A C27A C28A -0.3(8) . . . . ?
C26A C25A C30A C29A -0.9(7) . . . . ?
C26A C27A C28A Cl2A 177.0(4) . . . . ?
C26A C27A C28A C29A -0.6(8) . . . . ?
C27A C28A C29A C30A 0.6(8) . . . . ?
C28A C29A C30A C25A 0.1(8) . . . . ?
C30A C25A C26A C27A 1.0(8) . . . . ?
C31A C32A C33A C34A -0.3(7) . . . . ?
C31A C36A C39A N3A 3.9(8) . . . . ?
C32A C31A C36A C35A 0.6(7) . . . . ?
C32A C31A C36A C39A -175.6(4) . . . . ?
C32A C33A C34A C35A 0.0(7) . . . . ?
C32A C33A C34A C38A 179.4(5) . . . . ?
C33A C34A C35A C36A 0.6(8) . . . . ?
C34A C35A C36A C31A -0.9(8) . . . . ?
C34A C35A C36A C39A 175.5(5) . . . . ?
C35A C36A C39A N3A -172.3(5) . . . . ?
C36A C31A C32A O6A 178.3(4) . . . . ?
C36A C31A C32A C33A 0.0(7) . . . . ?
C37A O6A C32A C31A -172.8(4) . . . . ?
C37A O6A C32A C33A 5.4(6) . . . . ?
C38A C34A C35A C36A -178.8(5) . . . . ?
C39A N3A C40A C41A -56.9(7) . . . . ?
C39A N3A C40A C45A 131.3(5) . . . . ?
C40A N3A C39A C36A 174.8(5) . . . . ?
C40A C41A C42A C43A 0.1(8) . . . . ?
C41A C40A C45A C44A -1.4(8) . . . . ?
C41A C42A C43A Cl3A 174.6(4) . . . . ?
C41A C42A C43A C44A -3.5(9) . . . . ?
C42A C43A C44A C45A 4.4(8) . . . . ?
C43A C44A C45A C40A -1.9(8) . . . . ?
C45A C40A C41A C42A 2.3(8) . . . . ?
C46A C47A C48A C49A -2.1(9) . . . . ?
C46A C51A C54A N4A 1.5(9) . . . . ?
C47A C46A C51A C50A -1.3(8) . . . . ?
C47A C46A C51A C54A -178.6(5) . . . . ?
C47A C48A C49A C50A 2.6(10) . . . . ?
C47A C48A C49A C53A 177.3(7) . . . . ?
C48A C49A C50A C51A -2.5(10) . . . . ?
C49A C50A C51A C46A 1.9(10) . . . . ?
C49A C50A C51A C54A 179.4(6) . . . . ?
C50A C51A C54A N4A -175.8(5) . . . . ?
C51A C46A C47A O8A -179.7(4) . . . . ?
C51A C46A C47A C48A 1.4(7) . . . . ?
C52A O8A C47A C46A -175.6(4) . . . . ?
C52A O8A C47A C48A 3.3(8) . . . . ?
C53A C49A C50A C51A -177.0(7) . . . . ?
C54A N4A C55A C56A -55.8(6) . . . . ?
C54A N4A C55A C60A 126.2(5) . . . . ?
C55A N4A C54A C51A 178.3(5) . . . . ?
C55A C56A C57A C58A -0.5(9) . . . . ?
C56A C55A C60A C59A -0.4(7) . . . . ?
C56A C57A C58A Cl4A 176.5(5) . . . . ?
C56A C57A C58A C59A -2.0(9) . . . . ?
C57A C58A C59A C60A 3.2(8) . . . . ?
C58A C59A C60A C55A -2.0(7) . . . . ?
C60A C55A C56A C57A 1.7(8) . . . . ?
DyB Fe1B O3B C16B -141.3(4) . . . . ?
DyB Fe2B O7B C46B -133.3(4) . . . . ?
DyB O1B C1B C2B 14.0(5) . . . . ?
DyB O1B C1B C6B -166.2(3) . . . . ?
DyB O2B C2B C1B -14.1(5) . . . . ?
DyB O2B C2B C3B 167.9(4) . . . . ?
DyB O5B C31B C32B 10.7(6) . . . . ?
DyB O5B C31B C36B -168.4(3) . . . . ?
DyB O6B C32B C31B -12.2(5) . . . . ?
DyB O6B C32B C33B 170.7(4) . . . . ?
DyB O10B C61B O9B -5.8(7) . . . . ?
DyB O10B C61B C62B 173.5(3) . . . . ?
DyB O12B C63B O11B 0.4(7) . . . . ?
DyB O12B C63B C64B -178.2(4) . . . . ?
Fe1B O1B C1B C2B -150.4(3) . . . . ?
Fe1B O1B C1B C6B 29.4(6) . . . . ?
Fe1B O3B C16B C17B -156.5(4) . . . . ?
Fe1B O3B C16B C21B 23.7(7) . . . . ?
Fe1B O9B C61B O10B 7.3(6) . . . . ?
Fe1B O9B C61B C62B -172.1(3) . . . . ?
Fe1B N1B C9B C6B -9.2(7) . . . . ?
Fe1B N1B C10B C11B -110.6(4) . . . . ?
Fe1B N1B C10B C15B 63.1(5) . . . . ?
Fe1B N2B C24B C21B -10.2(7) . . . . ?
Fe1B N2B C25B C26B 62.5(5) . . . . ?
Fe1B N2B C25B C30B -114.3(4) . . . . ?
Fe2B O5B C31B C32B -145.3(3) . . . . ?
Fe2B O5B C31B C36B 35.6(6) . . . . ?
Fe2B O7B C46B C47B -161.5(4) . . . . ?
Fe2B O7B C46B C51B 18.2(7) . . . . ?
Fe2B O11B C63B O12B -3.7(7) . . . . ?
Fe2B O11B C63B C64B 174.9(4) . . . . ?
Fe2B N3B C39B C36B -7.1(7) . . . . ?
Fe2B N3B C40B C41B 53.3(5) . . . . ?
Fe2B N3B C40B C15 -112.9(10) . . . . ?
Fe2B N3B C40B C24 -132.0(8) . . . . ?
Fe2B N4B C54B C51B -8.5(7) . . . . ?
Fe2B N4B C55B C56B -105.7(4) . . . . ?
Fe2B N4B C55B C60B 70.9(5) . . . . ?
Cl2B C28B C29B C30B -176.7(4) . . . . ?
Cl4B C58B C59B C60B 175.9(4) . . . . ?
O1B C1B C2B O2B 1.8(6) . . . . ?
O1B C1B C2B C3B 179.8(5) . . . . ?
O1B C1B C6B C5B 179.6(5) . . . . ?
O1B C1B C6B C9B -4.5(7) . . . . ?
O2B C2B C3B C4B 178.6(5) . . . . ?
O3B C16B C17B O4B -0.4(7) . . . . ?
O3B C16B C17B C18B 177.4(5) . . . . ?
O3B C16B C21B C20B -177.2(5) . . . . ?
O3B C16B C21B C24B -0.6(7) . . . . ?
O4B C17B C18B C19B 177.8(6) . . . . ?
O5B C31B C32B O6B 2.1(6) . . . . ?
O5B C31B C32B C33B 179.3(5) . . . . ?
O5B C31B C36B C35B 179.9(5) . . . . ?
O5B C31B C36B C39B -6.4(8) . . . . ?
O6B C32B C33B C34B 177.3(5) . . . . ?
O7B C46B C47B O8B 1.3(7) . . . . ?
O7B C46B C47B C48B 175.5(5) . . . . ?
O7B C46B C51B C50B -178.3(4) . . . . ?
O7B C46B C51B C54B 0.1(7) . . . . ?
O8B C47B C48B C49B 178.1(5) . . . . ?
O9B Fe1B O3B C16B 142.3(4) . . . . ?
O11B Fe2B O7B C46B 152.8(4) . . . . ?
O13B Fe1B O3B C16B -122.7(4) . . . . ?
O14B Fe2B O7B C46B -114.2(4) . . . . ?
N1B Fe1B O3B C16B 55.4(4) . . . . ?
N1B C10B C11B C12B 171.8(5) . . . . ?
N1B C10B C15B C14B -172.6(5) . . . . ?
N2B Fe1B O3B C16B -27.8(4) . . . . ?
N2B C25B C26B C27B -177.2(4) . . . . ?
N2B C25B C30B C29B 175.6(5) . . . . ?
N3B Fe2B O7B C46B 64.4(4) . . . . ?
N3B C40B C41B C42B -176.8(5) . . . . ?
N3B C40B C15 C35 173.6(13) . . . . ?
N3B C40B C24 C28 177.4(10) . . . . ?
N4B Fe2B O7B C46B -22.0(4) . . . . ?
N4B C55B C56B C57B 176.0(5) . . . . ?
N4B C55B C60B C59B -177.0(4) . . . . ?
C1B C2B C3B C4B 0.8(9) . . . . ?
C1B C6B C9B N1B -4.6(8) . . . . ?
C2B C1B C6B C5B -0.6(7) . . . . ?
C2B C1B C6B C9B 175.3(5) . . . . ?
C2B C3B C4B C5B -0.9(10) . . . . ?
C2B C3B C4B C8B -177.3(7) . . . . ?
C3B C4B C5B C6B 0.3(10) . . . . ?
C4B C5B C6B C1B 0.4(9) . . . . ?
C4B C5B C6B C9B -175.7(6) . . . . ?
C5B C6B C9B N1B 171.3(5) . . . . ?
C6B C1B C2B O2B -178.1(4) . . . . ?
C6B C1B C2B C3B 0.0(7) . . . . ?
C7B O2B C2B C1B 175.4(4) . . . . ?
C7B O2B C2B C3B -2.6(7) . . . . ?
C8B C4B C5B C6B 176.7(7) . . . . ?
C9B N1B C10B C11B 58.0(6) . . . . ?
C9B N1B C10B C15B -128.3(5) . . . . ?
C10B N1B C9B C6B -176.1(5) . . . . ?
C10B C11B C12B C13B 0.2(8) . . . . ?
C11B C10B C15B C14B 1.1(8) . . . . ?
C11B C12B C13B C14B 2.1(9) . . . . ?
C11B C12B C13B Cl6 -176.4(4) . . . . ?
C12B C13B C14B C15B -2.8(10) . . . . ?
C13B C14B C15B C10B 1.1(9) . . . . ?
C15B C10B C11B C12B -1.8(8) . . . . ?
C16B C17B C18B C19B 0.3(9) . . . . ?
C16B C21B C24B N2B -3.5(8) . . . . ?
C17B C16B C21B C20B 3.0(7) . . . . ?
C17B C16B C21B C24B 179.6(5) . . . . ?
C17B C18B C19B C20B 2.1(9) . . . . ?
C17B C18B C19B C23B -177.3(6) . . . . ?
C18B C19B C20B C21B -1.9(9) . . . . ?
C19B C20B C21B C16B -0.7(8) . . . . ?
C19B C20B C21B C24B -177.4(5) . . . . ?
C20B C21B C24B N2B 173.2(5) . . . . ?
C21B C16B C17B O4B 179.3(4) . . . . ?
C21B C16B C17B C18B -2.9(7) . . . . ?
C22B O4B C17B C16B 180.0(5) . . . . ?
C22B O4B C17B C18B 2.4(8) . . . . ?
C23B C19B C20B C21B 177.5(6) . . . . ?
C24B N2B C25B C26B -128.8(5) . . . . ?
C24B N2B C25B C30B 54.4(6) . . . . ?
C25B N2B C24B C21B -178.3(5) . . . . ?
C25B C26B C27B C28B 2.1(7) . . . . ?
C26B C25B C30B C29B -1.2(8) . . . . ?
C26B C27B C28B Cl2B 175.1(4) . . . . ?
C26B C27B C28B C29B -2.2(8) . . . . ?
C27B C28B C29B C30B 0.5(8) . . . . ?
C28B C29B C30B C25B 1.1(8) . . . . ?
C30B C25B C26B C27B -0.5(7) . . . . ?
C31B C32B C33B C34B 0.4(9) . . . . ?
C31B C36B C39B N3B -6.6(8) . . . . ?
C32B C31B C36B C35B 0.7(7) . . . . ?
C32B C31B C36B C39B 174.4(5) . . . . ?
C32B C33B C34B C35B 1.5(10) . . . . ?
C32B C33B C34B C38B -176.3(7) . . . . ?
C33B C34B C35B C36B -2.2(10) . . . . ?
C34B C35B C36B C31B 1.1(9) . . . . ?
C34B C35B C36B C39B -173.0(6) . . . . ?
C35B C36B C39B N3B 167.2(5) . . . . ?
C36B C31B C32B O6B -178.7(4) . . . . ?
C36B C31B C32B C33B -1.5(7) . . . . ?
C37B O6B C32B C31B 172.4(4) . . . . ?
C37B O6B C32B C33B -4.7(7) . . . . ?
C38B C34B C35B C36B 175.5(7) . . . . ?
C39B N3B C40B C41B -136.1(5) . . . . ?
C39B N3B C40B C15 57.6(11) . . . . ?
C39B N3B C40B C24 38.5(9) . . . . ?
C40B N3B C39B C36B -176.7(5) . . . . ?
C40B C41B C42B C17 11.0(13) . . . . ?
C40B C41B C42B C22 -7.9(10) . . . . ?
C40B C15 C35 C17 -5(3) . . . . ?
C40B C24 C28 C22 7(2) . . . . ?
C41B C40B C15 C35 7(2) . . . . ?
C41B C40B C24 C28 -8.1(17) . . . . ?
C41B C42B C17 Cl4 173.9(9) . . . . ?
C41B C42B C17 C35 -9(2) . . . . ?
C41B C42B C22 Cl5 -179.4(8) . . . . ?
C41B C42B C22 C28 7.4(18) . . . . ?
C42B C17 C35 C15 6(3) . . . . ?
C42B C22 C28 C24 -7(2) . . . . ?
C46B C47B C48B C49B 3.7(8) . . . . ?
C46B C51B C54B N4B -2.7(8) . . . . ?
C47B C46B C51B C50B 1.4(7) . . . . ?
C47B C46B C51B C54B 179.7(5) . . . . ?
C47B C48B C49B C50B -0.2(8) . . . . ?
C47B C48B C49B C53B 178.0(6) . . . . ?
C48B C49B C50B C51B -2.8(8) . . . . ?
C49B C50B C51B C46B 2.2(8) . . . . ?
C49B C50B C51B C54B -176.3(5) . . . . ?
C50B C51B C54B N4B 175.7(5) . . . . ?
C51B C46B C47B O8B -178.4(5) . . . . ?
C51B C46B C47B C48B -4.2(7) . . . . ?
C52B O8B C47B C46B -49.4(7) . . . . ?
C52B O8B C47B C48B 136.3(6) . . . . ?
C53B C49B C50B C51B 179.1(5) . . . . ?
C54B N4B C55B C56B 64.6(6) . . . . ?
C54B N4B C55B C60B -118.8(5) . . . . ?
C55B N4B C54B C51B -178.4(5) . . . . ?
C55B C56B C57B C58B 0.2(8) . . . . ?
C56B C55B C60B C59B -0.4(7) . . . . ?
C56B C57B C58B Cl4B -176.9(4) . . . . ?
C56B C57B C58B C59B 1.2(9) . . . . ?
C57B C58B C59B C60B -2.2(9) . . . . ?
C58B C59B C60B C55B 1.8(8) . . . . ?
C60B C55B C56B C57B -0.6(8) . . . . ?
Cl4 C17 C35 C15 -176.7(14) . . . . ?
Cl5 C22 C28 C24 179.9(12) . . . . ?
C15 C40B C41B C42B -9.4(11) . . . . ?
C24 C40B C41B C42B 8.8(11) . . . . ?
Cl6 C13B C14B C15B 175.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.91013
2 0.08987

