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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2123813'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2022-04-30 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_date             2022-04-28T11:51:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         
'C112 H96 Dy2 Fe4 N24 O8, 4(C F3 O3 S), 4(C H4 O), 2[CF3O3S], 4[CH4O]'
_chemical_formula_sum            'C126 H128 Dy2 F18 Fe4 N24 O34 S6'
_chemical_formula_weight         3605.26

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.1047(9)
_cell_length_b                   21.2605(8)
_cell_length_c                   15.9389(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.4700(10)
_cell_angle_gamma                90
_cell_volume                     7872.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46075
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.024
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3200

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

_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_number            46075
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             6938
_reflns_number_gt                6112
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'

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

_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+33.4022P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6938
_refine_ls_number_parameters     433
_refine_ls_number_restraints     18
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.095

# start Validation Reply Form 
_vrf_PLAT420_compound_2          
;
PROBLEM:
D-H Bond Without Acceptor O3S-H3S          Please Check 
RESPONSE: The cationic cyanido-bridged chains of vertex-sharing
{DyIII2FeII2} squares crystallize with non-coordinated
trifluoromethanesulfonate anions (CF3SO3-) ions and MeOH
solvent molecules. These anions do not form strong
non-covalent interactions with coordination chains of
compound 2. As the result, these anions and the non-coordinaed solvent 
are structurally disordered, which was repeatedly found for many examined
crystals, as well as for the crystals of analogous compounds
reported together with compound 2. This structural disorder
leads to probably several closely related crystallographic
positions of the involved all (C, O, S, and F) atoms with
partial occupancies. We checked that it is not possible to
reliably find all partial positions of these anion/molecules in the
structure within the stable refinement process and the proper
geometry of these anions. Therefore, we decided to solve
the problem of disordered structure part by using a solvent
mask for the part of non-coordinated anions/solvents.  
Due to the fact that it was not possible to model a
part of the structure that can interact with the hydrogens of
the coordinated solvent molecules, the structure lacks the
presence of appropriate hydrogen bond acceptors using the
commonly used (Jeffrey) H-bond criteria, that is, the
methanol crystallization molecules and CF3SO3 anions. This gives the
indicated PLAT420 alert B.
;
# end Validation Reply Form

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

_refine_special_details          
;ISOR 0.01 0.01 f1a f3a o2a
Three ISOR restraints were used to ensure the convergence of the refinement process
while keeping the appropriate geometry of the non-coordinated trifluoromethanesulfonate 
anions (CF3SO3-). This non-coordinated anion reveals relatively large 
structural disorder due to the very weak non-covalent interactions
with the coordinated part of the structure. However, with the help of the
indicated ISOR restraints, it was possible to reliably determine the position
of this anion while the other non-coordinated anions (as well as the part of
solvent molecules) were masked (using the solvent mask procedure).,Olex2 solvent mask
;

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.5 0.47779(2) 0.25 0.01421(9) Uani 1 2 d S T P A 1
Fe1 Fe 0.56097(2) 0.65996(2) 0.49772(3) 0.01687(13) Uani 1 1 d . . . A 1
S1A S 0.26948(6) 0.36753(8) 0.16401(9) 0.0538(4) Uani 1 1 d . . . B 1
O2S O 0.59459(11) 0.51667(13) 0.24973(19) 0.0237(6) Uani 1 1 d . . . A 1
H2S H 0.5977(2) 0.5223(4) 0.204(3) 0.038(15) Uiso 1 1 d R . . A 1
O1S O 0.42779(14) 0.40188(13) 0.18496(18) 0.0264(7) Uani 1 1 d . . . A 1
H1S H 0.400(2) 0.4083(5) 0.1955(9) 0.050(19) Uiso 1 1 d R . . A 1
O3S O 0.63243(12) 0.55104(14) 0.11435(18) 0.0299(7) Uani 1 1 d . . . C 1
H3S H 0.664639 0.566337 0.122236 0.045 Uiso 1 1 calc R U . C 1
N3 N 0.64203(13) 0.63265(15) 0.5246(2) 0.0202(7) Uani 1 1 d . . . A 1
N1 N 0.52326(13) 0.55862(15) 0.3584(2) 0.0191(7) Uani 1 1 d . . . A 1
N2 N 0.52912(14) 0.57190(15) 0.6293(2) 0.0214(7) Uani 1 1 d . . . A 1
O1A O 0.32119(14) 0.3963(2) 0.2169(2) 0.0533(10) Uani 1 1 d . . . B 1
N5 N 0.57920(14) 0.72682(16) 0.5882(2) 0.0239(7) Uani 1 1 d . . . A 1
N6 N 0.48475(14) 0.70003(15) 0.4696(2) 0.0224(7) Uani 1 1 d . . . A 1
N4 N 0.58665(14) 0.71680(15) 0.4148(2) 0.0223(7) Uani 1 1 d . . . A 1
C1 C 0.53762(15) 0.59744(18) 0.4107(2) 0.0172(8) Uani 1 1 d . . . A 1
C2 C 0.54157(15) 0.60425(17) 0.5788(2) 0.0151(7) Uani 1 1 d . . . A 1
C23 C 0.48300(19) 0.75258(19) 0.5182(3) 0.0283(10) Uani 1 1 d . . . A 1
C19 C 0.53447(19) 0.76690(19) 0.5831(3) 0.0279(9) Uani 1 1 d . . . A 1
C7 C 0.67308(17) 0.66182(19) 0.4766(3) 0.0224(9) Uani 1 1 d . . . A 1
C3 C 0.66954(17) 0.5904(2) 0.5828(3) 0.0272(9) Uani 1 1 d . . . A 1
H3 H 0.649473 0.569823 0.617073 0.033 Uiso 1 1 calc R U . A 1
C15 C 0.62711(19) 0.7370(2) 0.6516(3) 0.0300(10) Uani 1 1 d . . . A 1
H15 H 0.657806 0.709345 0.657533 0.036 Uiso 1 1 calc R U . A 1
C10 C 0.67060(19) 0.7412(2) 0.3631(3) 0.0306(10) Uani 1 1 d . . . A 1
C14 C 0.55796(19) 0.7599(2) 0.3602(3) 0.0300(10) Uani 1 1 d . . . A 1
H14 H 0.519479 0.766704 0.357965 0.036 Uiso 1 1 calc R U . A 1
C11 C 0.64285(17) 0.70785(19) 0.4163(2) 0.0222(8) Uani 1 1 d . . . A 1
C26 C 0.43682(18) 0.6842(2) 0.4096(3) 0.0285(9) Uani 1 1 d . . . A 1
H26 H 0.437154 0.648846 0.375315 0.034 Uiso 1 1 calc R U . A 1
C3S C 0.6053(2) 0.5483(2) 0.0238(3) 0.0430(12) Uani 1 1 d . . . C 1
H3SA H 0.600845 0.590083 0.000183 0.064 Uiso 1 1 calc R U . C 1
H3SB H 0.568129 0.52897 0.014463 0.064 Uiso 1 1 calc R U . C 1
H3SC H 0.628503 0.523893 -0.004592 0.064 Uiso 1 1 calc R U . C 1
C2S C 0.63819(18) 0.5521(2) 0.3093(3) 0.0353(11) Uani 1 1 d . . . A 1
H2SA H 0.628364 0.595953 0.304059 0.053 Uiso 1 1 calc R U . A 1
H2SB H 0.67444 0.545838 0.29628 0.053 Uiso 1 1 calc R U . A 1
H2SC H 0.641048 0.538329 0.36769 0.053 Uiso 1 1 calc R U . A 1
C6 C 0.73110(18) 0.6494(2) 0.4824(3) 0.0313(10) Uani 1 1 d . . . A 1
C16 C 0.6331(2) 0.7872(2) 0.7094(3) 0.0401(12) Uani 1 1 d . . . A 1
H16 H 0.667447 0.792758 0.752334 0.048 Uiso 1 1 calc R U . A 1
C1S C 0.4307(2) 0.3373(2) 0.1661(4) 0.0438(13) Uani 1 1 d . . . A 1
H1SA H 0.464485 0.329395 0.14658 0.066 Uiso 1 1 calc R U . A 1
H1SB H 0.397114 0.325418 0.121252 0.066 Uiso 1 1 calc R U . A 1
H1SC H 0.432582 0.313031 0.217586 0.066 Uiso 1 1 calc R U . A 1
C9 C 0.7301(2) 0.7266(3) 0.3704(3) 0.0412(12) Uani 1 1 d . . . A 1
H9 H 0.749129 0.747711 0.335184 0.049 Uiso 1 1 calc R U . A 1
C4 C 0.72798(19) 0.5761(2) 0.5939(3) 0.0386(11) Uani 1 1 d . . . A 1
H4 H 0.745999 0.546984 0.635863 0.046 Uiso 1 1 calc R U . A 1
C22 C 0.4340(2) 0.7899(2) 0.5088(3) 0.0396(11) Uani 1 1 d . . . A 1
C12 C 0.6387(2) 0.7867(2) 0.3079(3) 0.0397(12) Uani 1 1 d . . . A 1
H12 H 0.65565 0.810727 0.272717 0.048 Uiso 1 1 calc R U . A 1
C18 C 0.5373(2) 0.8187(2) 0.6392(3) 0.0381(11) Uani 1 1 d . . . A 1
C25 C 0.3860(2) 0.7191(2) 0.3964(3) 0.0394(12) Uani 1 1 d . . . A 1
H25 H 0.353063 0.706669 0.354311 0.047 Uiso 1 1 calc R U . A 1
C8 C 0.7586(2) 0.6832(2) 0.4270(3) 0.0392(12) Uani 1 1 d . . . A 1
H8 H 0.797001 0.674886 0.430214 0.047 Uiso 1 1 calc R U . A 1
C5 C 0.75848(19) 0.6045(2) 0.5439(3) 0.0401(12) Uani 1 1 d . . . A 1
H5 H 0.796893 0.5942 0.550346 0.048 Uiso 1 1 calc R U . A 1
C13 C 0.5823(2) 0.7955(2) 0.3061(3) 0.0400(12) Uani 1 1 d . . . A 1
H13 H 0.560291 0.825175 0.268845 0.048 Uiso 1 1 calc R U . A 1
C17 C 0.5893(2) 0.8276(2) 0.7030(3) 0.0446(13) Uani 1 1 d . . . A 1
H17 H 0.59359 0.861501 0.741078 0.054 Uiso 1 1 calc R U . A 1
C24 C 0.3850(2) 0.7717(3) 0.4458(4) 0.0483(14) Uani 1 1 d . . . A 1
H24 H 0.351363 0.795225 0.436969 0.058 Uiso 1 1 calc R U . A 1
C21 C 0.4380(3) 0.8440(2) 0.5645(4) 0.0520(15) Uani 1 1 d . . . A 1
H21 H 0.406358 0.870407 0.557925 0.062 Uiso 1 1 calc R U . A 1
C20 C 0.4876(3) 0.8568(2) 0.6268(4) 0.0514(14) Uani 1 1 d . . . A 1
H20 H 0.488823 0.891729 0.662423 0.062 Uiso 1 1 calc R U . A 1
O3A O 0.2771(3) 0.3343(3) 0.0907(5) 0.137(3) Uani 1 1 d . . . B 1
O2A O 0.2365(2) 0.3356(3) 0.2072(4) 0.119(2) Uani 1 1 d . U . B 1
F3A F 0.1780(3) 0.4149(3) 0.0621(5) 0.175(3) Uani 1 1 d . U . B 1
F1A F 0.2519(3) 0.4672(3) 0.0681(4) 0.188(4) Uani 1 1 d . U . B 1
F2A F 0.2192(3) 0.4723(4) 0.1793(6) 0.184(4) Uani 1 1 d . . . B 1
C1A C 0.2298(4) 0.4315(6) 0.1125(8) 0.125(4) Uani 1 1 d . . . B 1



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N1 2.395(3) . ?
Dy1 N1 2.395(3) 2_655 ?
Dy1 O1S 2.397(3) 2_655 ?
Dy1 O1S 2.397(3) . ?
Dy1 O2S 2.426(3) . ?
Dy1 O2S 2.426(3) 2_655 ?
Dy1 N2 2.456(3) 6_565 ?
Dy1 N2 2.456(3) 5_666 ?
Fe1 C1 1.895(4) . ?
Fe1 C2 1.901(4) . ?
Fe1 N6 1.965(3) . ?
Fe1 N3 1.973(3) . ?
Fe1 N5 1.989(3) . ?
Fe1 N4 2.007(3) . ?
S1A O2A 1.364(5) . ?
S1A O3A 1.419(7) . ?
S1A O1A 1.441(3) . ?
S1A C1A 1.738(12) . ?
O2S C2S 1.429(5) . ?
O2S H2S 0.76(5) . ?
O1S C1S 1.412(5) . ?
O1S H1S 0.74(6) . ?
O3S C3S 1.418(5) . ?
O3S H3S 0.82 . ?
N3 C3 1.334(5) . ?
N3 C7 1.355(5) . ?
N1 C1 1.159(5) . ?
N2 C2 1.157(5) . ?
N5 C15 1.334(5) . ?
N5 C19 1.360(5) . ?
N6 C26 1.332(5) . ?
N6 C23 1.366(5) . ?
N4 C14 1.324(5) . ?
N4 C11 1.361(5) . ?
C23 C22 1.397(6) . ?
C23 C19 1.420(6) . ?
C19 C18 1.409(6) . ?
C7 C6 1.402(6) . ?
C7 C11 1.427(6) . ?
C3 C4 1.405(6) . ?
C3 H3 0.93 . ?
C15 C16 1.391(6) . ?
C15 H15 0.93 . ?
C10 C12 1.393(7) . ?
C10 C11 1.404(6) . ?
C10 C9 1.440(7) . ?
C14 C13 1.389(6) . ?
C14 H14 0.93 . ?
C26 C25 1.399(6) . ?
C26 H26 0.93 . ?
C3S H3SA 0.96 . ?
C3S H3SB 0.96 . ?
C3S H3SC 0.96 . ?
C2S H2SA 0.96 . ?
C2S H2SB 0.96 . ?
C2S H2SC 0.96 . ?
C6 C5 1.401(7) . ?
C6 C8 1.430(6) . ?
C16 C17 1.344(7) . ?
C16 H16 0.93 . ?
C1S H1SA 0.96 . ?
C1S H1SB 0.96 . ?
C1S H1SC 0.96 . ?
C9 C8 1.346(7) . ?
C9 H9 0.93 . ?
C4 C5 1.362(7) . ?
C4 H4 0.93 . ?
C22 C24 1.387(7) . ?
C22 C21 1.440(7) . ?
C12 C13 1.365(7) . ?
C12 H12 0.93 . ?
C18 C17 1.402(7) . ?
C18 C20 1.415(7) . ?
C25 C24 1.373(7) . ?
C25 H25 0.93 . ?
C8 H8 0.93 . ?
C5 H5 0.93 . ?
C13 H13 0.93 . ?
C17 H17 0.93 . ?
C24 H24 0.93 . ?
C21 C20 1.363(8) . ?
C21 H21 0.93 . ?
C20 H20 0.93 . ?
F3A C1A 1.340(9) . ?
F1A C1A 1.250(13) . ?
F2A C1A 1.448(14) . ?

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
N1 Dy1 N1 88.31(15) . 2_655 ?
N1 Dy1 O1S 99.66(10) . 2_655 ?
N1 Dy1 O1S 142.97(10) 2_655 2_655 ?
N1 Dy1 O1S 142.97(10) . . ?
N1 Dy1 O1S 99.66(10) 2_655 . ?
O1S Dy1 O1S 95.36(15) 2_655 . ?
N1 Dy1 O2S 73.60(10) . . ?
N1 Dy1 O2S 78.08(10) 2_655 . ?
O1S Dy1 O2S 69.87(10) 2_655 . ?
O1S Dy1 O2S 143.40(10) . . ?
N1 Dy1 O2S 78.08(10) . 2_655 ?
N1 Dy1 O2S 73.61(10) 2_655 2_655 ?
O1S Dy1 O2S 143.40(10) 2_655 2_655 ?
O1S Dy1 O2S 69.87(10) . 2_655 ?
O2S Dy1 O2S 140.17(13) . 2_655 ?
N1 Dy1 N2 144.40(10) . 6_565 ?
N1 Dy1 N2 78.71(10) 2_655 6_565 ?
O1S Dy1 N2 73.91(10) 2_655 6_565 ?
O1S Dy1 N2 72.41(10) . 6_565 ?
O2S Dy1 N2 71.34(10) . 6_565 ?
O2S Dy1 N2 127.81(10) 2_655 6_565 ?
N1 Dy1 N2 78.71(10) . 5_666 ?
N1 Dy1 N2 144.40(10) 2_655 5_666 ?
O1S Dy1 N2 72.41(10) 2_655 5_666 ?
O1S Dy1 N2 73.91(10) . 5_666 ?
O2S Dy1 N2 127.81(10) . 5_666 ?
O2S Dy1 N2 71.34(10) 2_655 5_666 ?
N2 Dy1 N2 129.04(15) 6_565 5_666 ?
C1 Fe1 C2 88.94(15) . . ?
C1 Fe1 N6 93.45(15) . . ?
C2 Fe1 N6 92.32(14) . . ?
C1 Fe1 N3 92.07(14) . . ?
C2 Fe1 N3 94.47(14) . . ?
N6 Fe1 N3 171.33(13) . . ?
C1 Fe1 N5 175.66(15) . . ?
C2 Fe1 N5 89.95(14) . . ?
N6 Fe1 N5 82.40(14) . . ?
N3 Fe1 N5 92.20(14) . . ?
C1 Fe1 N4 91.37(14) . . ?
C2 Fe1 N4 176.34(15) . . ?
N6 Fe1 N4 91.31(13) . . ?
N3 Fe1 N4 81.87(13) . . ?
N5 Fe1 N4 90.00(13) . . ?
O2A S1A O3A 112.9(4) . . ?
O2A S1A O1A 116.5(3) . . ?
O3A S1A O1A 114.2(3) . . ?
O2A S1A C1A 107.9(5) . . ?
O3A S1A C1A 100.1(6) . . ?
O1A S1A C1A 103.0(3) . . ?
C2S O2S Dy1 134.7(2) . . ?
C2S O2S H2S 108.1 . . ?
Dy1 O2S H2S 112.8 . . ?
C1S O1S Dy1 132.5(3) . . ?
C1S O1S H1S 109.1 . . ?
Dy1 O1S H1S 111.7 . . ?
C3S O3S H3S 109.5 . . ?
C3 N3 C7 117.0(3) . . ?
C3 N3 Fe1 129.0(3) . . ?
C7 N3 Fe1 114.0(3) . . ?
C1 N1 Dy1 176.3(3) . . ?
C2 N2 Dy1 169.0(3) . 5_666 ?
C15 N5 C19 117.1(4) . . ?
C15 N5 Fe1 130.1(3) . . ?
C19 N5 Fe1 112.7(3) . . ?
C26 N6 C23 117.5(4) . . ?
C26 N6 Fe1 129.3(3) . . ?
C23 N6 Fe1 113.2(3) . . ?
C14 N4 C11 116.9(3) . . ?
C14 N4 Fe1 130.6(3) . . ?
C11 N4 Fe1 112.6(3) . . ?
N1 C1 Fe1 179.0(3) . . ?
N2 C2 Fe1 177.9(3) . . ?
N6 C23 C22 123.9(4) . . ?
N6 C23 C19 115.8(4) . . ?
C22 C23 C19 120.3(4) . . ?
N5 C19 C18 123.3(4) . . ?
N5 C19 C23 115.7(4) . . ?
C18 C19 C23 120.9(4) . . ?
N3 C7 C6 124.6(4) . . ?
N3 C7 C11 115.7(3) . . ?
C6 C7 C11 119.6(4) . . ?
N3 C3 C4 121.9(4) . . ?
N3 C3 H3 119 . . ?
C4 C3 H3 119 . . ?
N5 C15 C16 122.8(4) . . ?
N5 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C12 C10 C11 117.4(4) . . ?
C12 C10 C9 124.7(4) . . ?
C11 C10 C9 117.9(4) . . ?
N4 C14 C13 123.5(4) . . ?
N4 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N4 C11 C10 123.4(4) . . ?
N4 C11 C7 115.8(3) . . ?
C10 C11 C7 120.8(4) . . ?
N6 C26 C25 122.1(4) . . ?
N6 C26 H26 119 . . ?
C25 C26 H26 119 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C5 C6 C7 116.7(4) . . ?
C5 C6 C8 124.3(4) . . ?
C7 C6 C8 118.9(4) . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C8 C9 C10 121.4(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C24 C22 C23 116.8(5) . . ?
C24 C22 C21 125.0(5) . . ?
C23 C22 C21 118.2(5) . . ?
C13 C12 C10 119.1(4) . . ?
C13 C12 H12 120.4 . . ?
C10 C12 H12 120.4 . . ?
C17 C18 C19 116.6(4) . . ?
C17 C18 C20 125.8(5) . . ?
C19 C18 C20 117.6(5) . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C9 C8 C6 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C6 C8 H8 119.3 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C12 C13 C14 119.7(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C25 C24 C22 120.1(5) . . ?
C25 C24 H24 120 . . ?
C22 C24 H24 120 . . ?
C20 C21 C22 120.7(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C20 C18 122.2(5) . . ?
C21 C20 H20 118.9 . . ?
C18 C20 H20 118.9 . . ?
F1A C1A F3A 106.8(9) . . ?
F1A C1A F2A 103.8(10) . . ?
F3A C1A F2A 106.2(10) . . ?
F1A C1A S1A 118.7(10) . . ?
F3A C1A S1A 112.6(8) . . ?
F2A C1A S1A 107.7(8) . . ?

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
C26 N6 C23 C22 0.6(6) . . . . ?
Fe1 N6 C23 C22 178.5(4) . . . . ?
C26 N6 C23 C19 178.4(4) . . . . ?
Fe1 N6 C23 C19 -3.7(5) . . . . ?
C15 N5 C19 C18 2.0(6) . . . . ?
Fe1 N5 C19 C18 -178.9(3) . . . . ?
C15 N5 C19 C23 -176.4(4) . . . . ?
Fe1 N5 C19 C23 2.8(4) . . . . ?
N6 C23 C19 N5 0.6(5) . . . . ?
C22 C23 C19 N5 178.5(4) . . . . ?
N6 C23 C19 C18 -177.8(4) . . . . ?
C22 C23 C19 C18 0.1(6) . . . . ?
C3 N3 C7 C6 1.8(6) . . . . ?
Fe1 N3 C7 C6 -178.5(3) . . . . ?
C3 N3 C7 C11 -178.5(3) . . . . ?
Fe1 N3 C7 C11 1.1(4) . . . . ?
C7 N3 C3 C4 -0.5(6) . . . . ?
Fe1 N3 C3 C4 179.9(3) . . . . ?
C19 N5 C15 C16 -2.1(6) . . . . ?
Fe1 N5 C15 C16 179.0(3) . . . . ?
C11 N4 C14 C13 -0.2(6) . . . . ?
Fe1 N4 C14 C13 -179.6(3) . . . . ?
C14 N4 C11 C10 -0.7(6) . . . . ?
Fe1 N4 C11 C10 178.9(3) . . . . ?
C14 N4 C11 C7 179.1(3) . . . . ?
Fe1 N4 C11 C7 -1.3(4) . . . . ?
C12 C10 C11 N4 1.7(6) . . . . ?
C9 C10 C11 N4 -179.2(4) . . . . ?
C12 C10 C11 C7 -178.1(4) . . . . ?
C9 C10 C11 C7 1.0(6) . . . . ?
N3 C7 C11 N4 0.2(5) . . . . ?
C6 C7 C11 N4 179.8(4) . . . . ?
N3 C7 C11 C10 180.0(4) . . . . ?
C6 C7 C11 C10 -0.4(6) . . . . ?
C23 N6 C26 C25 -0.7(6) . . . . ?
Fe1 N6 C26 C25 -178.3(3) . . . . ?
N3 C7 C6 C5 -1.4(6) . . . . ?
C11 C7 C6 C5 179.0(4) . . . . ?
N3 C7 C6 C8 179.2(4) . . . . ?
C11 C7 C6 C8 -0.4(6) . . . . ?
N5 C15 C16 C17 0.6(7) . . . . ?
C12 C10 C9 C8 178.1(5) . . . . ?
C11 C10 C9 C8 -0.9(7) . . . . ?
N3 C3 C4 C5 -1.2(7) . . . . ?
N6 C23 C22 C24 -0.4(7) . . . . ?
C19 C23 C22 C24 -178.1(4) . . . . ?
N6 C23 C22 C21 179.7(4) . . . . ?
C19 C23 C22 C21 2.0(7) . . . . ?
C11 C10 C12 C13 -1.9(7) . . . . ?
C9 C10 C12 C13 179.1(4) . . . . ?
N5 C19 C18 C17 -0.5(7) . . . . ?
C23 C19 C18 C17 177.8(4) . . . . ?
N5 C19 C18 C20 180.0(4) . . . . ?
C23 C19 C18 C20 -1.8(7) . . . . ?
N6 C26 C25 C24 0.6(7) . . . . ?
C10 C9 C8 C6 0.1(7) . . . . ?
C5 C6 C8 C9 -178.8(5) . . . . ?
C7 C6 C8 C9 0.6(7) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C7 C6 C5 C4 -0.4(7) . . . . ?
C8 C6 C5 C4 179.0(5) . . . . ?
C10 C12 C13 C14 1.1(7) . . . . ?
N4 C14 C13 C12 -0.1(7) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C19 C18 C17 C16 -1.0(7) . . . . ?
C20 C18 C17 C16 178.5(5) . . . . ?
C26 C25 C24 C22 -0.4(8) . . . . ?
C23 C22 C24 C25 0.3(7) . . . . ?
C21 C22 C24 C25 -179.8(5) . . . . ?
C24 C22 C21 C20 177.6(5) . . . . ?
C23 C22 C21 C20 -2.5(8) . . . . ?
C22 C21 C20 C18 0.8(9) . . . . ?
C17 C18 C20 C21 -178.2(5) . . . . ?
C19 C18 C20 C21 1.3(8) . . . . ?
O2A S1A C1A F1A -179.4(8) . . . . ?
O3A S1A C1A F1A -61.1(9) . . . . ?
O1A S1A C1A F1A 56.9(10) . . . . ?
O2A S1A C1A F3A -53.5(11) . . . . ?
O3A S1A C1A F3A 64.7(11) . . . . ?
O1A S1A C1A F3A -177.3(9) . . . . ?
O2A S1A C1A F2A 63.3(8) . . . . ?
O3A S1A C1A F2A -178.4(7) . . . . ?
O1A S1A C1A F2A -60.5(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 440 electrons were 
found in a volume of 2124Å³ in 1 void per unit cell. 
This is consistent with the presence of 2[CF3O3S] and
4[CH4O] per Formula Unit which account for 436 electrons
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.609 1061.7 219.6 '2 CF3O3S,4 CH4O'
2 0.500 0.000 -0.958 1061.7 219.6 '2 CF3O3S,4 CH4O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2123815'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2022-04-30 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_date             2022-04-30T19:17:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         
'C112 H100 Dy2 Fe4 N28 O8, 4(C F3 O3 S), 2[CF3O3S], 5[CH4O]'
_chemical_formula_sum            'C123 H120 Dy2 F18 Fe4 N28 O31 S6'
_chemical_formula_weight         3569.22

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_Int_Tables_number      56
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   19.8638(17)
_cell_length_b                   25.7523(18)
_cell_length_c                   13.9633(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7142.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    66962
_cell_measurement_theta_min      2.383
_cell_measurement_theta_max      25.024
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3120

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

_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.051
_diffrn_reflns_number            66959
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.383
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             6299
_reflns_number_gt                4595
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'

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

_atom_sites_solution_hydrogens   mixed

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+19.4148P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6299
_refine_ls_number_parameters     421
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.858
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.1

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

_refine_special_details          
;DFIX 0.9 O1S H1S
The H1S atom belongs to the O-H group of the coordinated MeOH molecule.
The position of this atom had to be stabilized by the DFIX restraint
as the specific hydrogen bond for this atom could not be detected (due to 
the solvent mask procedure used for the part of non-coordinated solvent molecules
and triflate anions that can interact with this O1S-H1S group).,Olex2 solvent mask
;

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.25 0.75 0.25746(2) 0.01587(10) Uani 1 2 d S T P . .
Fe1 Fe 0.44396(4) 0.68563(3) 0.50801(5) 0.02030(17) Uani 1 1 d . . . . .
S1A S 0.39221(9) 0.54531(6) 0.20336(10) 0.0378(4) Uani 1 1 d . . . . .
O1 O 0.27142(16) 0.82954(13) 0.3363(2) 0.0206(8) Uani 1 1 d . . . . .
O1S O 0.29841(18) 0.68239(13) 0.1578(2) 0.0223(8) Uani 1 1 d D . . . .
H1S H 0.3190(5) 0.6563(6) 0.1839(6) 0.025 Uiso 1 1 d DR U . . .
N3 N 0.3191(2) 0.86473(15) 0.3211(3) 0.0190(9) Uani 1 1 d . . . . .
N4 N 0.4126(2) 0.61360(15) 0.5075(3) 0.0236(10) Uani 1 1 d . . . . .
N1 N 0.3435(2) 0.72544(15) 0.3596(3) 0.0188(9) Uani 1 1 d . . . . .
F1A F 0.4069(2) 0.47033(14) 0.0799(3) 0.0689(13) Uani 1 1 d . . . . .
O2A O 0.4582(2) 0.53311(15) 0.2403(3) 0.0434(11) Uani 1 1 d . . . . .
N6 N 0.5108(2) 0.67494(16) 0.4045(3) 0.0222(10) Uani 1 1 d . . . . .
F2A F 0.4475(3) 0.54298(16) 0.0327(3) 0.0732(14) Uani 1 1 d . . . . .
N2 N 0.3421(2) 0.71203(16) 0.6647(3) 0.0228(10) Uani 1 1 d . . . . .
O3A O 0.3808(3) 0.60039(16) 0.1921(3) 0.0534(13) Uani 1 1 d . . . . .
N5 N 0.5114(2) 0.65553(16) 0.5978(3) 0.0234(10) Uani 1 1 d . . . . .
N7 N 0.4862(2) 0.75481(16) 0.5104(3) 0.0264(9) Uani 1 1 d . . . . .
O1A O 0.3371(2) 0.51645(18) 0.2434(3) 0.0495(12) Uani 1 1 d . . . . .
F3A F 0.3403(3) 0.53173(18) 0.0339(3) 0.0807(15) Uani 1 1 d . . . . .
C8 C 0.3568(3) 0.5952(2) 0.4646(4) 0.0270(13) Uani 1 1 d . . . . .
H8 H 0.3304 0.6182 0.4296 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3836(3) 0.8542(2) 0.3391(3) 0.0237(12) Uani 1 1 d . . . . .
H3 H 0.3963 0.821 0.3583 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3814(3) 0.70141(19) 0.6070(4) 0.0212(12) Uani 1 1 d . . . . .
C1 C 0.3812(3) 0.70972(19) 0.4159(3) 0.0173(11) Uani 1 1 d . . . . .
C4 C 0.4315(3) 0.8927(2) 0.3292(4) 0.0325(14) Uani 1 1 d . . . . .
H4 H 0.4765 0.8857 0.3426 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2997(3) 0.9119(2) 0.2904(4) 0.0289(13) Uani 1 1 d . . . . .
H7 H 0.2547 0.918 0.2762 0.035 Uiso 1 1 calc R U . . .
C1S C 0.2928(3) 0.6760(2) 0.0559(3) 0.0244(12) Uani 1 1 d . . . . .
H1SA H 0.2461 0.675 0.0381 0.037 Uiso 1 1 calc R U . . .
H1SB H 0.3141 0.6441 0.0372 0.037 Uiso 1 1 calc R U . . .
H1SC H 0.3145 0.7046 0.0242 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5090(3) 0.6036(2) 0.6044(4) 0.0268(13) Uani 1 1 d . . . . .
C12 C 0.4506(3) 0.5799(2) 0.5577(4) 0.0240(12) Uani 1 1 d . . . . .
C14 C 0.5575(3) 0.5758(2) 0.6554(4) 0.0343(14) Uani 1 1 d . . . . .
H14 H 0.5552 0.5398 0.6589 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5195(3) 0.6318(2) 0.3522(4) 0.0314(14) Uani 1 1 d . . . . .
H18 H 0.4903 0.604 0.3616 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3461(3) 0.9512(2) 0.2795(4) 0.0359(15) Uani 1 1 d . . . . .
H6 H 0.3327 0.9839 0.2589 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4128(3) 0.9411(2) 0.2999(4) 0.0388(16) Uani 1 1 d . . . . .
H5 H 0.4449 0.9671 0.2937 0.047 Uiso 1 1 calc R U . . .
C22 C 0.5531(3) 0.7153(2) 0.3895(4) 0.0305(13) Uani 1 1 d . . . . .
C17 C 0.5616(3) 0.6813(2) 0.6430(4) 0.0312(13) Uani 1 1 d . . . . .
H17 H 0.5627 0.7174 0.64 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3372(3) 0.5441(2) 0.4702(4) 0.0368(15) Uani 1 1 d . . . . .
H9 H 0.2981 0.5328 0.44 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4694(3) 0.7945(2) 0.5677(4) 0.0326(14) Uani 1 1 d . . . . .
H27 H 0.4334 0.7907 0.6098 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5384(3) 0.7608(2) 0.4493(4) 0.0295(14) Uani 1 1 d . . . . .
C10 C 0.3772(4) 0.5096(2) 0.5220(4) 0.0407(16) Uani 1 1 d . . . . .
H10 H 0.365 0.4748 0.5273 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4348(3) 0.5275(2) 0.5649(4) 0.0352(15) Uani 1 1 d . . . . .
H11 H 0.4628 0.505 0.5984 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6114(3) 0.6554(3) 0.6939(4) 0.0430(16) Uani 1 1 d . . . . .
H16 H 0.6462 0.6737 0.7232 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6084(3) 0.6020(3) 0.7000(5) 0.0460(18) Uani 1 1 d . . . . .
H15 H 0.6409 0.584 0.7345 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5697(3) 0.6269(3) 0.2855(5) 0.0457(17) Uani 1 1 d . . . . .
H19 H 0.575 0.5962 0.2513 0.055 Uiso 1 1 calc R U . . .
C1A C 0.3965(4) 0.5215(3) 0.0803(5) 0.053(2) Uani 1 1 d . . . . .
C21 C 0.6034(3) 0.7126(3) 0.3224(5) 0.0498(18) Uani 1 1 d . . . . .
H21 H 0.6316 0.741 0.3127 0.06 Uiso 1 1 calc R U . . .
C24 C 0.5745(4) 0.8066(3) 0.4463(5) 0.0489(18) Uani 1 1 d . . . . .
H24 H 0.6103 0.8104 0.404 0.059 Uiso 1 1 calc R U . . .
C26 C 0.5037(4) 0.8406(2) 0.5663(5) 0.0455(18) Uani 1 1 d . . . . .
H26 H 0.4905 0.8677 0.6062 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6122(4) 0.6683(3) 0.2697(5) 0.058(2) Uani 1 1 d . . . . .
H20 H 0.6462 0.6662 0.2241 0.07 Uiso 1 1 calc R U . . .
C25 C 0.5568(4) 0.8465(3) 0.5067(5) 0.063(2) Uani 1 1 d . . . . .
H25 H 0.5811 0.8774 0.5065 0.075 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.364(3) 2_565 ?
Dy1 O1 2.364(3) . ?
Dy1 N1 2.427(4) . ?
Dy1 N1 2.427(4) 2_565 ?
Dy1 O1S 2.427(3) . ?
Dy1 O1S 2.427(3) 2_565 ?
Dy1 N2 2.446(4) 8_655 ?
Dy1 N2 2.446(4) 7_575 ?
Fe1 C1 1.896(5) . ?
Fe1 C2 1.903(6) . ?
Fe1 N4 1.957(4) . ?
Fe1 N7 1.969(4) . ?
Fe1 N6 1.983(4) . ?
Fe1 N5 1.992(4) . ?
S1A O1A 1.437(5) . ?
S1A O3A 1.445(4) . ?
S1A O2A 1.444(4) . ?
S1A C1A 1.827(7) . ?
O1 N3 1.328(5) . ?
O1S C1S 1.438(6) . ?
O1S H1S 0.867(19) . ?
N3 C3 1.333(6) . ?
N3 C7 1.344(6) . ?
N4 C8 1.344(7) . ?
N4 C12 1.348(6) . ?
N1 C1 1.157(6) . ?
F1A C1A 1.333(7) . ?
N6 C18 1.341(7) . ?
N6 C22 1.351(7) . ?
F2A C1A 1.331(8) . ?
N2 C2 1.154(6) . ?
N2 Dy1 2.446(4) 7_576 ?
N5 C13 1.342(7) . ?
N5 C17 1.354(7) . ?
N7 C27 1.341(7) . ?
N7 C23 1.352(7) . ?
F3A C1A 1.318(9) . ?
C8 C9 1.377(7) . ?
C8 H8 0.93 . ?
C3 C4 1.383(7) . ?
C3 H3 0.93 . ?
C4 C5 1.361(8) . ?
C4 H4 0.93 . ?
C7 C6 1.377(8) . ?
C7 H7 0.93 . ?
C1S H1SA 0.96 . ?
C1S H1SB 0.96 . ?
C1S H1SC 0.96 . ?
C13 C14 1.395(7) . ?
C13 C12 1.464(8) . ?
C12 C11 1.388(7) . ?
C14 C15 1.367(9) . ?
C14 H14 0.93 . ?
C18 C19 1.369(8) . ?
C18 H18 0.93 . ?
C6 C5 1.381(9) . ?
C6 H6 0.93 . ?
C5 H5 0.93 . ?
C22 C21 1.372(8) . ?
C22 C23 1.468(8) . ?
C17 C16 1.389(8) . ?
C17 H17 0.93 . ?
C9 C10 1.395(9) . ?
C9 H9 0.93 . ?
C27 C26 1.367(8) . ?
C27 H27 0.93 . ?
C23 C24 1.380(8) . ?
C10 C11 1.371(9) . ?
C10 H10 0.93 . ?
C11 H11 0.93 . ?
C16 C15 1.378(9) . ?
C16 H16 0.93 . ?
C15 H15 0.93 . ?
C19 C20 1.378(10) . ?
C19 H19 0.93 . ?
C21 C20 1.368(10) . ?
C21 H21 0.93 . ?
C24 C25 1.376(10) . ?
C24 H24 0.93 . ?
C26 C25 1.353(10) . ?
C26 H26 0.93 . ?
C20 H20 0.93 . ?
C25 H25 0.93 . ?

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 124.47(16) 2_565 . ?
O1 Dy1 N1 68.78(12) 2_565 . ?
O1 Dy1 N1 79.28(12) . . ?
O1 Dy1 N1 79.28(12) 2_565 2_565 ?
O1 Dy1 N1 68.78(12) . 2_565 ?
N1 Dy1 N1 107.97(19) . 2_565 ?
O1 Dy1 O1S 73.55(12) 2_565 . ?
O1 Dy1 O1S 144.80(12) . . ?
N1 Dy1 O1S 81.18(12) . . ?
N1 Dy1 O1S 145.82(12) 2_565 . ?
O1 Dy1 O1S 144.80(12) 2_565 2_565 ?
O1 Dy1 O1S 73.54(12) . 2_565 ?
N1 Dy1 O1S 145.82(12) . 2_565 ?
N1 Dy1 O1S 81.18(12) 2_565 2_565 ?
O1S Dy1 O1S 110.07(16) . 2_565 ?
O1 Dy1 N2 76.45(12) 2_565 8_655 ?
O1 Dy1 N2 136.71(13) . 8_655 ?
N1 Dy1 N2 141.26(13) . 8_655 ?
N1 Dy1 N2 80.97(14) 2_565 8_655 ?
O1S Dy1 N2 72.89(13) . 8_655 ?
O1S Dy1 N2 71.75(12) 2_565 8_655 ?
O1 Dy1 N2 136.71(13) 2_565 7_575 ?
O1 Dy1 N2 76.45(12) . 7_575 ?
N1 Dy1 N2 80.97(14) . 7_575 ?
N1 Dy1 N2 141.26(13) 2_565 7_575 ?
O1S Dy1 N2 71.76(12) . 7_575 ?
O1S Dy1 N2 72.89(13) 2_565 7_575 ?
N2 Dy1 N2 116.01(19) 8_655 7_575 ?
C1 Fe1 C2 89.6(2) . . ?
C1 Fe1 N4 95.6(2) . . ?
C2 Fe1 N4 89.82(19) . . ?
C1 Fe1 N7 89.74(19) . . ?
C2 Fe1 N7 94.2(2) . . ?
N4 Fe1 N7 173.34(18) . . ?
C1 Fe1 N6 89.50(19) . . ?
C2 Fe1 N6 175.6(2) . . ?
N4 Fe1 N6 94.54(17) . . ?
N7 Fe1 N6 81.53(17) . . ?
C1 Fe1 N5 175.39(19) . . ?
C2 Fe1 N5 93.73(19) . . ?
N4 Fe1 N5 81.25(18) . . ?
N7 Fe1 N5 93.16(18) . . ?
N6 Fe1 N5 87.38(17) . . ?
O1A S1A O3A 115.5(3) . . ?
O1A S1A O2A 116.1(3) . . ?
O3A S1A O2A 113.3(3) . . ?
O1A S1A C1A 103.2(3) . . ?
O3A S1A C1A 103.6(3) . . ?
O2A S1A C1A 102.7(3) . . ?
N3 O1 Dy1 130.2(3) . . ?
C1S O1S Dy1 128.3(3) . . ?
C1S O1S H1S 111.3 . . ?
Dy1 O1S H1S 120.1 . . ?
O1 N3 C3 121.1(4) . . ?
O1 N3 C7 117.6(4) . . ?
C3 N3 C7 121.3(5) . . ?
C8 N4 C12 117.8(4) . . ?
C8 N4 Fe1 126.7(4) . . ?
C12 N4 Fe1 115.5(4) . . ?
C1 N1 Dy1 170.0(4) . . ?
C18 N6 C22 118.2(5) . . ?
C18 N6 Fe1 126.8(4) . . ?
C22 N6 Fe1 115.0(4) . . ?
C2 N2 Dy1 166.0(4) . 7_576 ?
C13 N5 C17 118.9(5) . . ?
C13 N5 Fe1 114.0(4) . . ?
C17 N5 Fe1 126.7(4) . . ?
C27 N7 C23 118.7(5) . . ?
C27 N7 Fe1 126.5(4) . . ?
C23 N7 Fe1 114.8(3) . . ?
N4 C8 C9 123.0(5) . . ?
N4 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
N3 C3 C4 119.8(5) . . ?
N3 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
N2 C2 Fe1 177.5(5) . . ?
N1 C1 Fe1 178.5(5) . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
N3 C7 C6 120.5(6) . . ?
N3 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N5 C13 C14 121.4(6) . . ?
N5 C13 C12 114.4(5) . . ?
C14 C13 C12 124.1(5) . . ?
N4 C12 C11 122.5(5) . . ?
N4 C12 C13 114.0(5) . . ?
C11 C12 C13 123.5(5) . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N6 C18 C19 122.7(6) . . ?
N6 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C7 C6 C5 118.7(6) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N6 C22 C21 121.3(6) . . ?
N6 C22 C23 113.8(5) . . ?
C21 C22 C23 124.9(6) . . ?
N5 C17 C16 121.8(5) . . ?
N5 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C8 C9 C10 118.5(6) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N7 C27 C26 122.0(6) . . ?
N7 C27 H27 119 . . ?
C26 C27 H27 119 . . ?
N7 C23 C24 121.0(5) . . ?
N7 C23 C22 114.8(5) . . ?
C24 C23 C22 124.2(6) . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 119.0(6) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C15 C16 C17 118.7(6) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C18 C19 C20 118.9(6) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
F3A C1A F2A 108.4(6) . . ?
F3A C1A F1A 109.1(6) . . ?
F2A C1A F1A 107.0(6) . . ?
F3A C1A S1A 110.8(5) . . ?
F2A C1A S1A 111.4(5) . . ?
F1A C1A S1A 110.1(5) . . ?
C20 C21 C22 120.1(6) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C25 C24 C23 119.2(6) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C25 C26 C27 119.7(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C21 C20 C19 118.8(6) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C26 C25 C24 119.5(6) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?

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 N3 C3 -67.7(5) . . . . ?
Dy1 O1 N3 C7 114.7(4) . . . . ?
C12 N4 C8 C9 0.3(7) . . . . ?
Fe1 N4 C8 C9 -178.0(4) . . . . ?
O1 N3 C3 C4 -175.3(4) . . . . ?
C7 N3 C3 C4 2.2(7) . . . . ?
N3 C3 C4 C5 -0.9(8) . . . . ?
O1 N3 C7 C6 175.5(5) . . . . ?
C3 N3 C7 C6 -2.1(8) . . . . ?
C17 N5 C13 C14 -1.1(8) . . . . ?
Fe1 N5 C13 C14 172.5(4) . . . . ?
C17 N5 C13 C12 176.6(5) . . . . ?
Fe1 N5 C13 C12 -9.8(6) . . . . ?
C8 N4 C12 C11 1.1(7) . . . . ?
Fe1 N4 C12 C11 179.5(4) . . . . ?
C8 N4 C12 C13 -178.1(4) . . . . ?
Fe1 N4 C12 C13 0.3(5) . . . . ?
N5 C13 C12 N4 6.3(6) . . . . ?
C14 C13 C12 N4 -176.1(5) . . . . ?
N5 C13 C12 C11 -172.8(5) . . . . ?
C14 C13 C12 C11 4.8(8) . . . . ?
N5 C13 C14 C15 0.4(8) . . . . ?
C12 C13 C14 C15 -177.0(5) . . . . ?
C22 N6 C18 C19 0.7(8) . . . . ?
Fe1 N6 C18 C19 -176.3(4) . . . . ?
N3 C7 C6 C5 0.7(8) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C7 C6 C5 C4 0.6(9) . . . . ?
C18 N6 C22 C21 0.4(8) . . . . ?
Fe1 N6 C22 C21 177.7(5) . . . . ?
C18 N6 C22 C23 179.1(5) . . . . ?
Fe1 N6 C22 C23 -3.6(6) . . . . ?
C13 N5 C17 C16 1.7(8) . . . . ?
Fe1 N5 C17 C16 -171.0(4) . . . . ?
N4 C8 C9 C10 -0.6(8) . . . . ?
C23 N7 C27 C26 -0.1(8) . . . . ?
Fe1 N7 C27 C26 177.5(4) . . . . ?
C27 N7 C23 C24 0.6(8) . . . . ?
Fe1 N7 C23 C24 -177.3(5) . . . . ?
C27 N7 C23 C22 180.0(5) . . . . ?
Fe1 N7 C23 C22 2.1(6) . . . . ?
N6 C22 C23 N7 1.0(7) . . . . ?
C21 C22 C23 N7 179.6(6) . . . . ?
N6 C22 C23 C24 -179.6(5) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?
C9 C10 C11 C12 1.7(8) . . . . ?
N4 C12 C11 C10 -2.1(8) . . . . ?
C13 C12 C11 C10 177.0(5) . . . . ?
N5 C17 C16 C15 -1.6(9) . . . . ?
C13 C14 C15 C16 -0.3(9) . . . . ?
C17 C16 C15 C14 0.9(9) . . . . ?
N6 C18 C19 C20 -1.4(10) . . . . ?
O1A S1A C1A F3A 61.7(5) . . . . ?
O3A S1A C1A F3A -59.0(6) . . . . ?
O2A S1A C1A F3A -177.2(5) . . . . ?
O1A S1A C1A F2A -177.5(5) . . . . ?
O3A S1A C1A F2A 61.7(6) . . . . ?
O2A S1A C1A F2A -56.4(5) . . . . ?
O1A S1A C1A F1A -59.0(6) . . . . ?
O3A S1A C1A F1A -179.8(6) . . . . ?
O2A S1A C1A F1A 62.1(6) . . . . ?
N6 C22 C21 C20 -0.7(10) . . . . ?
C23 C22 C21 C20 -179.3(6) . . . . ?
N7 C23 C24 C25 0.2(9) . . . . ?
C22 C23 C24 C25 -179.2(6) . . . . ?
N7 C27 C26 C25 -1.1(9) . . . . ?
C22 C21 C20 C19 0.0(11) . . . . ?
C18 C19 C20 C21 1.0(11) . . . . ?
C27 C26 C25 C24 1.8(11) . . . . ?
C23 C24 C25 C26 -1.3(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 476 electrons were 
found in a volume of 1458Å³ in 1 void per unit cell. 
This is consistent with the presence of 2[CF3O3S1] and 
5[CH4O] per Formula Unit which account for 472 electrons
per unit cell.

;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 -0.129 728.7 237.6 '2 CF3O3S1,5 CH4O'
2 0.750 0.750 -0.135 728.7 237.6 '2 CF3O3S1,5 CH4O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2123812'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2022-04-30 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_date             2022-04-28T11:59:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C128 H100 Dy2 Fe4 N28 O8, 6[CF3O3S], 5[CH4O]'
_chemical_formula_sum            'C139 H120 Dy2 F18 Fe4 N28 O31 S6'
_chemical_formula_weight         3761.37

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_Int_Tables_number      56
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   20.6454(9)
_cell_length_b                   25.4847(11)
_cell_length_c                   14.6915(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7729.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45070
_cell_measurement_theta_min      2.539
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2728

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

_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_number            45070
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.539
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             6822
_reflns_number_gt                5560
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'

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

_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+65.0261P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6822
_refine_ls_number_parameters     385
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1537
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.52
_refine_diff_density_min         -4.254
_refine_diff_density_rms         0.133

# start Validation Reply Form 
_vrf_PLAT420_compound_4          
;
PROBLEM:
D-H Bond Without Acceptor O1S-H1S          Please Check 
RESPONSE: The cationic cyanido-bridged chains of vertex-sharing
{DyIII2FeII2} squares crystallize with non-coordinated
trifluoromethanesulfonate anions (CF3SO3-) ions and MeOH
solvent molecules. These anions do not form strong
non-covalent interactions with coordination chains of
compound 4. As the result, these anions and the non-coordinaed solvent
are highly structurally disordered, which was repeatedly found 
for many examined crystals, as well as for the crystals of 
analogous compounds reported together with compound 4. 
This structural disorder leads to probably several closely 
related crystallographic positions of the involved all (C, O, S, and F) 
atoms with partial occupancies. We checked that it is not possible 
to reliably find all partial positions of these anions/solvents
in the structure within the stable refinement process and the proper
geometry of these anions/molecules. Therefore, we decided to solve
this problem of disordered structure part by using a solvent
mask. Due to the fact that it was not possible to model a
part of the structure that can interact with the hydrogens of
the coordinated solvent molecules, the structure lacks the
presence of appropriate hydrogen bond acceptors using the
commonly used (Jeffrey) H-bond criteria, that is, the
methanol crystallization molecules and CF3SO3 anions. This gives the
indicated PLAT420 alert B.
;
# end Validation Reply Form

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

_refine_special_details          
;DFIX 0.8 O1S H1S
The H1S atom belongs to the O-H group of the coordinated MeOH molecule.
The position of this atom had to be stabilized by the DFIX restraint
as the specific hydrogen bond for this atom could not be detected (due to 
the solvent mask procedure used for the non-coordinated solvent molecules
and triflate anions that interact with this O1S-H1S group).,Olex2 solvent mask
;

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.75 0.75 0.71853(3) 0.02357(14) Uani 1 2 d S T P . .
Fe1 Fe 0.57304(5) 0.81611(4) 0.47027(6) 0.0288(2) Uani 1 1 d . . . . .
O1S O 0.6984(2) 0.68321(18) 0.6237(3) 0.0356(12) Uani 1 1 d D . . . .
H1S H 0.6924(3) 0.6540(8) 0.6388(5) 0.043 Uiso 1 1 d DR U . . .
O1 O 0.7300(2) 0.83166(18) 0.7888(3) 0.0338(11) Uani 1 1 d . . . . .
N3 N 0.6815(3) 0.8657(2) 0.7840(4) 0.0326(14) Uani 1 1 d . . . . .
N2 N 0.6642(3) 0.7723(2) 0.3238(4) 0.0284(13) Uani 1 1 d . . . . .
N7 N 0.6118(3) 0.8871(2) 0.4602(3) 0.0286(12) Uani 1 1 d . . . . .
N1 N 0.6646(3) 0.7896(2) 0.6265(4) 0.0337(14) Uani 1 1 d . . . . .
N6 N 0.5113(3) 0.8535(2) 0.5549(3) 0.0313(13) Uani 1 1 d . . . . .
N5 N 0.5079(3) 0.8267(2) 0.3726(4) 0.0372(14) Uani 1 1 d . . . . .
N4 N 0.5277(3) 0.7481(3) 0.4836(4) 0.0405(15) Uani 1 1 d . . . . .
C7 C 0.6956(4) 0.9139(3) 0.7527(5) 0.0408(19) Uani 1 1 d . . . . .
H7 H 0.736186 0.921404 0.728543 0.049 Uiso 1 1 calc R U . . .
C31 C 0.6632(4) 0.9025(3) 0.4144(5) 0.0360(17) Uani 1 1 d . . . . .
H31 H 0.684076 0.87832 0.377138 0.043 Uiso 1 1 calc R U . . .
C1 C 0.6299(3) 0.8005(3) 0.5661(4) 0.0280(15) Uani 1 1 d . . . . .
C2 C 0.6308(3) 0.7873(2) 0.3824(5) 0.0286(15) Uani 1 1 d . . . . .
C3 C 0.6232(4) 0.8527(3) 0.8108(5) 0.0402(19) Uani 1 1 d . . . . .
H3 H 0.613898 0.818042 0.825431 0.048 Uiso 1 1 calc R U . . .
C28 C 0.5823(4) 0.9231(3) 0.5148(4) 0.0316(16) Uani 1 1 d . . . . .
C24 C 0.5272(3) 0.9055(3) 0.5642(5) 0.0322(16) Uani 1 1 d . . . . .
C27 C 0.6025(4) 0.9751(3) 0.5228(5) 0.0372(17) Uani 1 1 d . . . . .
C1S C 0.7042(4) 0.6752(3) 0.5266(5) 0.0436(19) Uani 1 1 d . . . . .
H1SA H 0.678081 0.64573 0.508791 0.065 Uiso 1 1 calc R U . . .
H1SB H 0.689671 0.70601 0.495124 0.065 Uiso 1 1 calc R U . . .
H1SC H 0.748638 0.668413 0.511437 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6473(5) 0.9525(3) 0.7575(6) 0.054(2) Uani 1 1 d . . . . .
H6 H 0.656033 0.986576 0.738223 0.064 Uiso 1 1 calc R U . . .
C4 C 0.5759(5) 0.8903(3) 0.8173(5) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.535271 0.881564 0.840234 0.06 Uiso 1 1 calc R U . . .
C19 C 0.5002(4) 0.8667(3) 0.3160(5) 0.045(2) Uani 1 1 d . . . . .
H19 H 0.529889 0.894091 0.317755 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4604(4) 0.8355(3) 0.5985(5) 0.0445(19) Uani 1 1 d . . . . .
H20 H 0.450092 0.80012 0.59353 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4902(4) 0.9394(3) 0.6163(5) 0.0401(18) Uani 1 1 d . . . . .
C22 C 0.4362(4) 0.9197(3) 0.6611(6) 0.050(2) Uani 1 1 d . . . . .
H22 H 0.41058 0.941584 0.696641 0.06 Uiso 1 1 calc R U . . .
C29 C 0.6578(4) 0.9902(3) 0.4750(5) 0.0423(18) Uani 1 1 d . . . . .
H29 H 0.674308 1.023988 0.480498 0.051 Uiso 1 1 calc R U . . .
C30 C 0.6877(4) 0.9534(3) 0.4191(5) 0.0436(19) Uani 1 1 d . . . . .
H30 H 0.723886 0.962773 0.385028 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4213(4) 0.8677(4) 0.6520(6) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.385272 0.853829 0.681461 0.063 Uiso 1 1 calc R U . . .
C26 C 0.5653(5) 1.0101(3) 0.5787(6) 0.053(2) Uani 1 1 d . . . . .
H26 H 0.578416 1.044817 0.585269 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4773(4) 0.7427(3) 0.4276(6) 0.053(2) Uani 1 1 d . . . . .
C16 C 0.4642(4) 0.7853(4) 0.3669(6) 0.048(2) Uani 1 1 d . . . . .
C25 C 0.5115(4) 0.9933(3) 0.6219(5) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.487459 1.017045 0.656075 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5400(5) 0.7084(3) 0.5418(6) 0.059(3) Uani 1 1 d . . . . .
H8 H 0.57437 0.711487 0.582317 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5884(5) 0.9401(3) 0.7901(6) 0.059(3) Uani 1 1 d . . . . .
H5 H 0.556287 0.965592 0.793997 0.071 Uiso 1 1 calc R U . . .
C17 C 0.4051(5) 0.8262(6) 0.2499(8) 0.081(4) Uani 1 1 d . . . . .
H17 H 0.370344 0.826766 0.2096 0.097 Uiso 1 1 calc R U . . .
C18 C 0.4494(5) 0.8694(5) 0.2540(6) 0.067(3) Uani 1 1 d . . . . .
H18 H 0.444375 0.898376 0.216279 0.08 Uiso 1 1 calc R U . . .
C11 C 0.4359(5) 0.6977(5) 0.4266(8) 0.069(3) Uani 1 1 d . . . . .
C15 C 0.4147(5) 0.7843(5) 0.3061(7) 0.071(3) Uani 1 1 d . . . . .
C14 C 0.3710(5) 0.7374(6) 0.3085(9) 0.083(4) Uani 1 1 d . . . . .
H14 H 0.334566 0.735751 0.271333 0.1 Uiso 1 1 calc R U . . .
C10 C 0.4537(7) 0.6584(4) 0.4891(9) 0.079(4) Uani 1 1 d . . . . .
H10 H 0.429283 0.627814 0.491912 0.095 Uiso 1 1 calc R U . . .
C9 C 0.5031(6) 0.6637(4) 0.5430(8) 0.073(3) Uani 1 1 d . . . . .
H9 H 0.513634 0.636724 0.582953 0.088 Uiso 1 1 calc R U . . .
C13 C 0.3854(7) 0.6980(6) 0.3650(10) 0.096(4) Uani 1 1 d . . . . .
H13 H 0.359194 0.668368 0.362636 0.116 Uiso 1 1 calc R U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.360(5) . ?
Dy1 O1 2.360(5) 2_665 ?
Dy1 N2 2.420(6) 8_756 ?
Dy1 N2 2.420(6) 7_576 ?
Dy1 N1 2.440(6) 2_665 ?
Dy1 N1 2.440(6) . ?
Dy1 O1S 2.444(5) . ?
Dy1 O1S 2.444(5) 2_665 ?
Fe1 C1 1.875(7) . ?
Fe1 C2 1.905(7) . ?
Fe1 N4 1.978(6) . ?
Fe1 N7 1.985(6) . ?
Fe1 N5 1.985(6) . ?
Fe1 N6 2.019(5) . ?
O1S C1S 1.446(8) . ?
O1S H1S 0.79(2) . ?
O1 N3 1.327(7) . ?
N3 C3 1.308(10) . ?
N3 C7 1.344(9) . ?
N2 C2 1.167(8) . ?
N7 C31 1.317(9) . ?
N7 C28 1.361(8) . ?
N1 C1 1.175(9) . ?
N6 C20 1.313(10) . ?
N6 C24 1.372(9) . ?
N5 C19 1.324(10) . ?
N5 C16 1.392(10) . ?
N4 C12 1.334(12) . ?
N4 C8 1.350(11) . ?
C7 C6 1.403(12) . ?
C7 H7 0.93 . ?
C31 C30 1.395(10) . ?
C31 H31 0.93 . ?
C3 C4 1.371(10) . ?
C3 H3 0.93 . ?
C28 C27 1.394(10) . ?
C28 C24 1.423(10) . ?
C24 C23 1.383(10) . ?
C27 C29 1.395(11) . ?
C27 C26 1.436(10) . ?
C1S H1SA 0.96 . ?
C1S H1SB 0.96 . ?
C1S H1SC 0.96 . ?
C6 C5 1.346(14) . ?
C6 H6 0.93 . ?
C4 C5 1.356(12) . ?
C4 H4 0.93 . ?
C19 C18 1.389(12) . ?
C19 H19 0.93 . ?
C20 C21 1.393(11) . ?
C20 H20 0.93 . ?
C23 C22 1.387(12) . ?
C23 C25 1.445(11) . ?
C22 C21 1.368(12) . ?
C22 H22 0.93 . ?
C29 C30 1.390(10) . ?
C29 H29 0.93 . ?
C30 H30 0.93 . ?
C21 H21 0.93 . ?
C26 C25 1.348(13) . ?
C26 H26 0.93 . ?
C12 C16 1.428(13) . ?
C12 C11 1.429(13) . ?
C16 C15 1.359(13) . ?
C25 H25 0.93 . ?
C8 C9 1.371(13) . ?
C8 H8 0.93 . ?
C5 H5 0.93 . ?
C17 C15 1.364(16) . ?
C17 C18 1.432(16) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C11 C13 1.382(17) . ?
C11 C10 1.408(16) . ?
C15 C14 1.498(16) . ?
C14 C13 1.336(18) . ?
C14 H14 0.93 . ?
C10 C9 1.298(16) . ?
C10 H10 0.93 . ?
C9 H9 0.93 . ?
C13 H13 0.93 . ?

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 128.1(2) . 2_665 ?
O1 Dy1 N2 68.96(17) . 8_756 ?
O1 Dy1 N2 78.42(17) 2_665 8_756 ?
O1 Dy1 N2 78.42(17) . 7_576 ?
O1 Dy1 N2 68.96(17) 2_665 7_576 ?
N2 Dy1 N2 100.5(3) 8_756 7_576 ?
O1 Dy1 N1 137.18(18) . 2_665 ?
O1 Dy1 N1 75.63(17) 2_665 2_665 ?
N2 Dy1 N1 85.55(19) 8_756 2_665 ?
N2 Dy1 N1 141.83(18) 7_576 2_665 ?
O1 Dy1 N1 75.63(17) . . ?
O1 Dy1 N1 137.18(18) 2_665 . ?
N2 Dy1 N1 141.84(18) 8_756 . ?
N2 Dy1 N1 85.55(19) 7_576 . ?
N1 Dy1 N1 112.7(3) 2_665 . ?
O1 Dy1 O1S 141.95(17) . . ?
O1 Dy1 O1S 73.24(16) 2_665 . ?
N2 Dy1 O1S 147.91(17) 8_756 . ?
N2 Dy1 O1S 83.21(17) 7_576 . ?
N1 Dy1 O1S 73.20(18) 2_665 . ?
N1 Dy1 O1S 69.93(17) . . ?
O1 Dy1 O1S 73.24(16) . 2_665 ?
O1 Dy1 O1S 141.95(17) 2_665 2_665 ?
N2 Dy1 O1S 83.21(17) 8_756 2_665 ?
N2 Dy1 O1S 147.91(17) 7_576 2_665 ?
N1 Dy1 O1S 69.94(17) 2_665 2_665 ?
N1 Dy1 O1S 73.20(18) . 2_665 ?
O1S Dy1 O1S 110.5(2) . 2_665 ?
C1 Fe1 C2 92.0(3) . . ?
C1 Fe1 N4 92.1(3) . . ?
C2 Fe1 N4 91.5(3) . . ?
C1 Fe1 N7 89.8(3) . . ?
C2 Fe1 N7 92.8(3) . . ?
N4 Fe1 N7 175.3(2) . . ?
C1 Fe1 N5 174.5(3) . . ?
C2 Fe1 N5 89.2(3) . . ?
N4 Fe1 N5 82.6(3) . . ?
N7 Fe1 N5 95.4(2) . . ?
C1 Fe1 N6 91.9(3) . . ?
C2 Fe1 N6 173.9(3) . . ?
N4 Fe1 N6 93.1(2) . . ?
N7 Fe1 N6 82.5(2) . . ?
N5 Fe1 N6 87.3(2) . . ?
C1S O1S Dy1 128.7(4) . . ?
C1S O1S H1S 99.1 . . ?
Dy1 O1S H1S 124.5 . . ?
N3 O1 Dy1 133.3(4) . . ?
C3 N3 O1 120.9(6) . . ?
C3 N3 C7 122.2(7) . . ?
O1 N3 C7 116.9(6) . . ?
C2 N2 Dy1 168.8(5) . 7_575 ?
C31 N7 C28 117.5(6) . . ?
C31 N7 Fe1 129.4(5) . . ?
C28 N7 Fe1 113.0(5) . . ?
C1 N1 Dy1 163.3(5) . . ?
C20 N6 C24 118.6(6) . . ?
C20 N6 Fe1 129.9(5) . . ?
C24 N6 Fe1 111.5(5) . . ?
C19 N5 C16 117.9(7) . . ?
C19 N5 Fe1 129.9(6) . . ?
C16 N5 Fe1 112.2(5) . . ?
C12 N4 C8 117.4(8) . . ?
C12 N4 Fe1 113.5(6) . . ?
C8 N4 Fe1 129.1(6) . . ?
N3 C7 C6 118.1(8) . . ?
N3 C7 H7 121 . . ?
C6 C7 H7 121 . . ?
N7 C31 C30 122.9(7) . . ?
N7 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
N1 C1 Fe1 178.3(6) . . ?
N2 C2 Fe1 174.8(6) . . ?
N3 C3 C4 120.1(7) . . ?
N3 C3 H3 120 . . ?
C4 C3 H3 120 . . ?
N7 C28 C27 123.8(7) . . ?
N7 C28 C24 116.5(6) . . ?
C27 C28 C24 119.7(6) . . ?
N6 C24 C23 121.8(7) . . ?
N6 C24 C28 116.4(6) . . ?
C23 C24 C28 121.8(7) . . ?
C28 C27 C29 117.6(6) . . ?
C28 C27 C26 118.7(8) . . ?
C29 C27 C26 123.7(7) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C5 C6 C7 119.6(8) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C5 C4 C3 119.8(9) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N5 C19 C18 122.7(9) . . ?
N5 C19 H19 118.6 . . ?
C18 C19 H19 118.7 . . ?
N6 C20 C21 122.3(8) . . ?
N6 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C24 C23 C22 118.6(7) . . ?
C24 C23 C25 117.2(7) . . ?
C22 C23 C25 124.1(7) . . ?
C21 C22 C23 119.0(7) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C30 C29 C27 118.4(7) . . ?
C30 C29 H29 120.8 . . ?
C27 C29 H29 120.8 . . ?
C29 C30 C31 119.7(8) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C22 C21 C20 119.6(8) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C25 C26 C27 120.8(8) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
N4 C12 C16 116.9(7) . . ?
N4 C12 C11 123.7(9) . . ?
C16 C12 C11 119.3(9) . . ?
C15 C16 N5 122.7(10) . . ?
C15 C16 C12 122.6(9) . . ?
N5 C16 C12 114.7(7) . . ?
C26 C25 C23 121.7(7) . . ?
C26 C25 H25 119.1 . . ?
C23 C25 H25 119.1 . . ?
N4 C8 C9 121.8(11) . . ?
N4 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C6 C5 C4 119.9(8) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C15 C17 C18 118.8(10) . . ?
C15 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 118.2(10) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C13 C11 C10 128.9(12) . . ?
C13 C11 C12 117.0(12) . . ?
C10 C11 C12 114.1(10) . . ?
C16 C15 C17 119.6(11) . . ?
C16 C15 C14 116.9(11) . . ?
C17 C15 C14 123.4(11) . . ?
C13 C14 C15 118.7(11) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C9 C10 C11 121.9(10) . . ?
C9 C10 H10 119 . . ?
C11 C10 H10 119 . . ?
C10 C9 C8 121.0(12) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C14 C13 C11 125.4(13) . . ?
C14 C13 H13 117.3 . . ?
C11 C13 H13 117.3 . . ?

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 N3 C3 63.2(8) . . . . ?
Dy1 O1 N3 C7 -118.3(6) . . . . ?
C3 N3 C7 C6 6.3(10) . . . . ?
O1 N3 C7 C6 -172.2(6) . . . . ?
C28 N7 C31 C30 -0.5(10) . . . . ?
Fe1 N7 C31 C30 -175.0(6) . . . . ?
O1 N3 C3 C4 171.0(7) . . . . ?
C7 N3 C3 C4 -7.4(11) . . . . ?
C31 N7 C28 C27 1.7(10) . . . . ?
Fe1 N7 C28 C27 177.1(5) . . . . ?
C31 N7 C28 C24 -179.5(6) . . . . ?
Fe1 N7 C28 C24 -4.1(7) . . . . ?
C20 N6 C24 C23 -1.5(10) . . . . ?
Fe1 N6 C24 C23 177.6(5) . . . . ?
C20 N6 C24 C28 -179.3(6) . . . . ?
Fe1 N6 C24 C28 -0.2(7) . . . . ?
N7 C28 C24 N6 2.9(9) . . . . ?
C27 C28 C24 N6 -178.2(6) . . . . ?
N7 C28 C24 C23 -174.9(6) . . . . ?
C27 C28 C24 C23 4.0(10) . . . . ?
N7 C28 C27 C29 -3.0(10) . . . . ?
C24 C28 C27 C29 178.2(7) . . . . ?
N7 C28 C27 C26 176.6(6) . . . . ?
C24 C28 C27 C26 -2.2(10) . . . . ?
N3 C7 C6 C5 -2.1(11) . . . . ?
N3 C3 C4 C5 4.4(12) . . . . ?
C16 N5 C19 C18 2.1(11) . . . . ?
Fe1 N5 C19 C18 -176.4(6) . . . . ?
C24 N6 C20 C21 1.5(11) . . . . ?
Fe1 N6 C20 C21 -177.4(6) . . . . ?
N6 C24 C23 C22 0.8(11) . . . . ?
C28 C24 C23 C22 178.5(7) . . . . ?
N6 C24 C23 C25 179.7(6) . . . . ?
C28 C24 C23 C25 -2.6(10) . . . . ?
C24 C23 C22 C21 -0.1(12) . . . . ?
C25 C23 C22 C21 -178.9(8) . . . . ?
C28 C27 C29 C30 3.0(11) . . . . ?
C26 C27 C29 C30 -176.5(7) . . . . ?
C27 C29 C30 C31 -2.0(12) . . . . ?
N7 C31 C30 C29 0.7(12) . . . . ?
C23 C22 C21 C20 0.1(13) . . . . ?
N6 C20 C21 C22 -0.8(13) . . . . ?
C28 C27 C26 C25 -0.7(11) . . . . ?
C29 C27 C26 C25 178.8(8) . . . . ?
C8 N4 C12 C16 179.3(7) . . . . ?
Fe1 N4 C12 C16 0.8(9) . . . . ?
C8 N4 C12 C11 0.4(11) . . . . ?
Fe1 N4 C12 C11 -178.0(7) . . . . ?
C19 N5 C16 C15 0.1(11) . . . . ?
Fe1 N5 C16 C15 178.8(7) . . . . ?
C19 N5 C16 C12 177.6(6) . . . . ?
Fe1 N5 C16 C12 -3.7(8) . . . . ?
N4 C12 C16 C15 179.4(8) . . . . ?
C11 C12 C16 C15 -1.6(12) . . . . ?
N4 C12 C16 N5 1.9(10) . . . . ?
C11 C12 C16 N5 -179.1(7) . . . . ?
C27 C26 C25 C23 2.1(12) . . . . ?
C24 C23 C25 C26 -0.4(11) . . . . ?
C22 C23 C25 C26 178.4(8) . . . . ?
C12 N4 C8 C9 1.1(12) . . . . ?
Fe1 N4 C8 C9 179.2(6) . . . . ?
C7 C6 C5 C4 -0.6(13) . . . . ?
C3 C4 C5 C6 -0.4(13) . . . . ?
N5 C19 C18 C17 -1.9(13) . . . . ?
C15 C17 C18 C19 -0.5(14) . . . . ?
N4 C12 C11 C13 179.6(9) . . . . ?
C16 C12 C11 C13 0.7(13) . . . . ?
N4 C12 C11 C10 -1.2(13) . . . . ?
C16 C12 C11 C10 179.9(8) . . . . ?
N5 C16 C15 C17 -2.4(14) . . . . ?
C12 C16 C15 C17 -179.7(9) . . . . ?
N5 C16 C15 C14 -179.3(8) . . . . ?
C12 C16 C15 C14 3.4(13) . . . . ?
C18 C17 C15 C16 2.5(15) . . . . ?
C18 C17 C15 C14 179.2(9) . . . . ?
C16 C15 C14 C13 -4.4(15) . . . . ?
C17 C15 C14 C13 178.8(11) . . . . ?
C13 C11 C10 C9 179.7(11) . . . . ?
C12 C11 C10 C9 0.7(15) . . . . ?
C11 C10 C9 C8 0.7(16) . . . . ?
N4 C8 C9 C10 -1.7(15) . . . . ?
C15 C14 C13 C11 3.9(19) . . . . ?
C10 C11 C13 C14 178.9(12) . . . . ?
C12 C11 C13 C14 -2.1(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1052 electrons were 
found in a volume of 2840Å³ in 2 voids per unit cell. 
This is consistent with the presence of 6[CF3O3S] and 
5[CH4O] per Formula Unit which account for 1056 electrons
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.024 -0.139 -0.085 2760.3 1052.1 '12 CF3O3S,10 CH4O'
2 0.045 0.234 0.778 9.5 0.0 ?
3 0.045 0.266 0.278 9.5 0.0 ?
4 -0.045 0.734 0.722 9.5 0.0 ?
5 -0.045 0.766 0.222 9.5 0.0 ?
6 0.455 0.234 0.278 9.5 0.0 ?
7 0.455 0.266 0.778 9.5 0.0 ?
8 0.545 0.734 0.222 9.5 0.0 ?
9 0.545 0.766 0.722 9.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2123814'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2022-04-30 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_date             2022-04-30T18:22:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C48 H48 Dy Fe2 N12 O4, 3[CF3O3S]'
_chemical_formula_sum            'C51 H48 Dy F9 Fe2 N12 O13 S3'
_chemical_formula_weight         1578.39

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.1774(14)
_cell_length_b                   15.3344(7)
_cell_length_c                   13.7958(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.0170(10)
_cell_angle_gamma                90
_cell_volume                     6514.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36564
_cell_measurement_theta_min      2.657
_cell_measurement_theta_max      25.349
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3156

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

_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5900
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_number            36564
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.657
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             5965
_reflns_number_gt                5229
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'

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

_atom_sites_solution_hydrogens   mixed

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1202P)²+21.3805P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5965
_refine_ls_number_parameters     537
_refine_ls_number_restraints     373
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.192
_refine_ls_wR_factor_gt          0.1866
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.268
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.188

# start Validation Reply Form 
_vrf_PLAT420_compound_1          
;
PROBLEM:
D-H Bond Without Acceptor O1S-H1S          Please Check 
D-H Bond Without Acceptor O2S-H2S          Please Check
RESPONSE: The cationic cyanido-bridged chains of vertex-sharing
{DyIII2FeII2} squares crystallize with non-coordinated
trifluoromethanesulfonate anions (CF3SO3-) ions and MeOH
solvent molecules. This anions do not form strong
non-covalent interactions with coordination chains of
compound 1. As the result, this anions are highly structurally
disordered, which was repeatedly found for many examined
crystals, as well as for the crystals of analogous compounds
reported together with compound 1. This structural disorder
leads to probably several closely related crystallographic
positions of the involved all (C, O, S, and F) atoms with
partial occupancies. We checked that it is not possible to
reliably find all partial positions of this anion in the
structure within the stable refinement process and the proper
geometry of these anions. Therefore, we decided to solve
the problem of disordered structure part by using a solvent
mask. Due to the fact that it was not possible to model a
part of the structure that may interact with the hydrogens of
the coordinated solvent molecules, the structure lacks the
presence of appropriate hydrogen bond acceptors using the
commonly used (Jeffrey) H-bond criteria, that is, the
methanol crystallization molecules and/or CF3SO3 anions.
;
# end Validation Reply Form

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

_refine_special_details          
;A significant structural disorder was found for the structure of compound 1.
After the application of the squeeze procedure, still high disorder
remained in part of 2,2'-bipyridine ligands coordinated to Fe centre,
existing in two different positions with partial occupancies of all
atoms. Therefore, to maintain the convergence of the refinement
process and to ensure the proper geometries of 2,2'-bpy ligands, 
the set of restraints of DFIX, ISOR, FLAT, SADI, RIGU,
and DANG types were applied. They are all listed in the .ins file copied
below. The set of DFIX, FLAT, SADI, RIGU restraints were
used to ensure the proper geometry of 2,2'-bpy ligands existing
in two different, partially overlapping positions with partial
occupancies. This also results in the relatively large disorder 
represented by the increased anisotropic thermal ellipsoids and the
difficulties in their refinement. Therefore, for the parts of the
related atoms, the ISOR commands were employed. All these restraints were 
necessary to ensure the convergence of the refinement process,
reach also the chemically realistic structure that represents
the molecular components expected from the synthetic procedure, as well as
detected and confirmed by other physical techniques (IR spectra, 
CHN elemental analysis).,Olex2 solvent mask
;

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.5 0.51571(3) 0.75 0.02999(19) Uani 1 2 d DS T P . .
C2 C 0.5868(2) 0.5720(6) 0.4209(6) 0.0469(19) Uani 1 1 d . U . . .
Fe1 Fe 0.62248(19) 0.6173(5) 0.5370(4) 0.0461(13) Uani 0.576(7) 1 d D U P A 1
N1 N 0.5488(2) 0.5710(4) 0.6475(4) 0.0420(15) Uani 1 1 d . . . . .
N2 N 0.5635(2) 0.5403(5) 0.3573(5) 0.0457(16) Uani 1 1 d . . . . .
N3 N 0.6542(5) 0.6752(10) 0.6576(9) 0.051(2) Uani 0.576(7) 1 d D U P A 1
C7 C 0.6377(8) 0.7699(15) 0.6623(18) 0.057(5) Uani 0.576(7) 1 d D U P A 1
C6 C 0.6539(6) 0.8190(13) 0.7409(13) 0.068(4) Uani 0.576(7) 1 d D U P A 1
H6 H 0.6457 0.8771 0.7442 0.082 Uiso 0.576(7) 1 calc R U P A 1
C5 C 0.6835(6) 0.7815(12) 0.8181(12) 0.064(4) Uani 0.576(7) 1 d D U P A 1
H5 H 0.6947 0.8153 0.8722 0.077 Uiso 0.576(7) 1 calc R U P A 1
C4 C 0.6951(6) 0.7009(14) 0.8142(12) 0.059(3) Uani 0.576(7) 1 d D U P A 1
H4 H 0.7138 0.6741 0.8646 0.071 Uiso 0.576(7) 1 calc R U P A 1
C3 C 0.6772(6) 0.6563(12) 0.7278(12) 0.054(3) Uani 0.576(7) 1 d D U P A 1
H3 H 0.686 0.5984 0.7277 0.065 Uiso 0.576(7) 1 calc R U P A 1
C1 C 0.5756(2) 0.5946(5) 0.6030(6) 0.0458(19) Uani 1 1 d D . . . .
C1S C 0.5785(3) 0.6681(7) 0.8520(7) 0.064(3) Uani 1 1 d D . . . .
H1SA H 0.5822 0.7101 0.8024 0.097 Uiso 1 1 calc R U . . .
H1SB H 0.5966 0.6183 0.8459 0.097 Uiso 1 1 calc R U . . .
H1SC H 0.5866 0.6937 0.9157 0.097 Uiso 1 1 calc R U . . .
O1S O 0.53401(18) 0.6413(4) 0.8400(4) 0.0488(14) Uani 1 1 d D . . . .
O2S O 0.5239(2) 0.3913(4) 0.6667(4) 0.0596(16) Uani 1 1 d D . . . .
C2S C 0.5241(4) 0.3809(7) 0.5619(6) 0.075(3) Uani 1 1 d D . . . .
H2SA H 0.4988 0.408 0.526 0.112 Uiso 1 1 calc R U . . .
H2SB H 0.5242 0.32 0.5461 0.112 Uiso 1 1 calc R U . . .
H2SC H 0.5497 0.4079 0.5447 0.112 Uiso 1 1 calc R U . . .
C15A C 0.7008(6) 0.3532(13) 0.606(2) 0.116(10) Uani 0.576(7) 1 d D . P A 1
H15A H 0.7168 0.302 0.6175 0.14 Uiso 0.576(7) 1 calc R U P A 1
C13A C 0.6392(4) 0.4414(8) 0.6228(9) 0.052(4) Uani 0.576(7) 1 d D U P A 1
H13A H 0.6134 0.448 0.648 0.062 Uiso 0.576(7) 1 calc R U P A 1
C14A C 0.6620(6) 0.3646(12) 0.6408(15) 0.098(7) Uani 0.576(7) 1 d D . P A 1
H14A H 0.6513 0.3204 0.6764 0.117 Uiso 0.576(7) 1 calc R U P A 1
C16A C 0.7147(6) 0.4198(14) 0.5543(15) 0.095(8) Uani 0.576(7) 1 d D . P A 1
H16A H 0.741 0.4144 0.5311 0.114 Uiso 0.576(7) 1 calc R U P A 1
C17A C 0.6911(5) 0.4945(12) 0.5354(13) 0.077(6) Uani 0.576(7) 1 d D . P A 1
N6A N 0.6737(4) 0.6373(8) 0.4718(9) 0.0529(19) Uani 0.576(7) 1 d D U P A 1
C18A C 0.7032(4) 0.5714(10) 0.4832(10) 0.066(3) Uani 0.576(7) 1 d D U P A 1
C19A C 0.7429(5) 0.5726(13) 0.4461(13) 0.084(4) Uani 0.576(7) 1 d D U P A 1
H19A H 0.7637 0.5288 0.4569 0.101 Uiso 0.576(7) 1 calc R U P A 1
C20A C 0.7468(7) 0.6445(14) 0.3935(17) 0.090(5) Uani 0.576(7) 1 d D U P A 1
H20A H 0.7702 0.6446 0.3594 0.108 Uiso 0.576(7) 1 calc R U P A 1
C21A C 0.7211(7) 0.7194(13) 0.3818(19) 0.084(8) Uani 0.576(7) 1 d D U P A 1
H21A H 0.7288 0.7701 0.3517 0.101 Uiso 0.576(7) 1 calc R U P A 1
C22A C 0.6813(5) 0.7091(11) 0.4218(12) 0.062(3) Uani 0.576(7) 1 d D U P A 1
H22A H 0.6606 0.7531 0.4127 0.074 Uiso 0.576(7) 1 calc R U P A 1
N4 N 0.5982(7) 0.7306(12) 0.5131(13) 0.082(8) Uani 0.576(7) 1 d D . P A 1
C12A C 0.5700(7) 0.7548(11) 0.4299(14) 0.083(6) Uani 0.576(7) 1 d D U P A 1
H12A H 0.5597 0.712 0.3844 0.1 Uiso 0.576(7) 1 calc R U P A 1
C11A C 0.5561(9) 0.8416(13) 0.4112(19) 0.122(9) Uani 0.576(7) 1 d D U P A 1
H11A H 0.5378 0.856 0.3535 0.147 Uiso 0.576(7) 1 calc R U P A 1
C10A C 0.5703(9) 0.9049(16) 0.4807(19) 0.133(10) Uani 0.576(7) 1 d D U P A 1
H10A H 0.5601 0.9618 0.4715 0.159 Uiso 0.576(7) 1 calc R U P A 1
C9A C 0.5992(7) 0.8843(11) 0.5627(15) 0.115(8) Uani 0.576(7) 1 d D U P A 1
H9A H 0.6104 0.9268 0.6078 0.138 Uiso 0.576(7) 1 calc R U P A 1
C8A C 0.6113(5) 0.7976(10) 0.5761(12) 0.076(5) Uani 0.576(7) 1 d D U P A 1
N5 N 0.6525(4) 0.5074(8) 0.5703(10) 0.047(4) Uani 0.576(7) 1 d D U P A 1
Fe1A Fe 0.6167(2) 0.6388(6) 0.5252(6) 0.0419(16) Uani 0.424(7) 1 d D U P A 2
N3A N 0.6478(5) 0.6949(12) 0.6468(11) 0.043(3) Uani 0.424(7) 1 d D U P A 2
C4A C 0.6706(8) 0.7970(16) 0.7705(17) 0.065(5) Uani 0.424(7) 1 d D U P A 2
H4A H 0.6683 0.8553 0.7876 0.078 Uiso 0.424(7) 1 calc R U P A 2
C6A C 0.6983(8) 0.6553(17) 0.7936(17) 0.071(6) Uani 0.424(7) 1 d D U P A 2
H6A H 0.7173 0.618 0.8323 0.086 Uiso 0.424(7) 1 calc R U P A 2
C5A C 0.6930(10) 0.7407(17) 0.8276(17) 0.076(7) Uani 0.424(7) 1 d D U P A 2
H5A H 0.7056 0.7566 0.8907 0.092 Uiso 0.424(7) 1 calc R U P A 2
C15B C 0.5614(11) 0.910(2) 0.404(3) 0.140(15) Uani 0.424(7) 1 d D U P A 2
H15B H 0.5494 0.9523 0.3601 0.167 Uiso 0.424(7) 1 calc R U P A 2
C13B C 0.5528(7) 0.7814(14) 0.494(2) 0.090(9) Uani 0.424(7) 1 d D . P A 2
H13B H 0.5354 0.7472 0.5276 0.108 Uiso 0.424(7) 1 calc R U P A 2
C14B C 0.5367(9) 0.8623(16) 0.460(2) 0.086(8) Uani 0.424(7) 1 d D U P A 2
H14B H 0.5105 0.8834 0.4751 0.103 Uiso 0.424(7) 1 calc R U P A 2
C16B C 0.6043(10) 0.8908(17) 0.419(3) 0.126(13) Uani 0.424(7) 1 d D U P A 2
H16B H 0.6253 0.9341 0.42 0.151 Uiso 0.424(7) 1 calc R U P A 2
C17B C 0.6154(9) 0.8043(15) 0.431(2) 0.117(13) Uani 0.424(7) 1 d D . P A 2
C8B C 0.6760(6) 0.5431(14) 0.6607(14) 0.073(7) Uani 0.424(7) 1 d D . P A 2
C9B C 0.7022(11) 0.4748(17) 0.702(2) 0.106(11) Uani 0.424(7) 1 d D . P A 2
H9B H 0.7192 0.4819 0.7636 0.127 Uiso 0.424(7) 1 calc R U P A 2
C10B C 0.7029(10) 0.3978(19) 0.654(2) 0.090(10) Uani 0.424(7) 1 d D . P A 2
H10B H 0.7223 0.3539 0.6776 0.107 Uiso 0.424(7) 1 calc R U P A 2
C11B C 0.6739(9) 0.3860(16) 0.5669(19) 0.081(7) Uani 0.424(7) 1 d D U P A 2
H11B H 0.6712 0.3318 0.5363 0.097 Uiso 0.424(7) 1 calc R U P A 2
C12B C 0.6487(7) 0.4572(13) 0.5261(16) 0.060(5) Uani 0.424(7) 1 d D U P A 2
H12B H 0.6301 0.4495 0.467 0.072 Uiso 0.424(7) 1 calc R U P A 2
N6B N 0.6618(4) 0.6818(9) 0.4499(11) 0.044(4) Uani 0.424(7) 1 d D . P A 2
C18B C 0.6557(6) 0.7625(11) 0.4131(15) 0.065(7) Uani 0.424(7) 1 d D . P A 2
C19B C 0.6831(8) 0.8092(17) 0.361(2) 0.084(8) Uani 0.424(7) 1 d D U P A 2
H19B H 0.6772 0.8648 0.3352 0.101 Uiso 0.424(7) 1 calc R U P A 2
C20B C 0.7183(10) 0.7644(17) 0.353(2) 0.114(14) Uani 0.424(7) 1 d D . P A 2
H20B H 0.7381 0.7936 0.3207 0.137 Uiso 0.424(7) 1 calc R U P A 2
C21B C 0.7308(8) 0.6820(14) 0.384(2) 0.068(8) Uani 0.424(7) 1 d D . P A 2
H21B H 0.7569 0.6558 0.3754 0.081 Uiso 0.424(7) 1 calc R U P A 2
C22B C 0.6971(6) 0.6410(16) 0.432(2) 0.091(10) Uani 0.424(7) 1 d D . P A 2
H22B H 0.7008 0.5828 0.4501 0.11 Uiso 0.424(7) 1 calc R U P A 2
C3A C 0.6500(10) 0.7625(17) 0.681(2) 0.064(9) Uani 0.424(7) 1 d D . P A 2
H3A H 0.6349 0.8043 0.6398 0.076 Uiso 0.424(7) 1 calc R U P A 2
N4A N 0.6506(6) 0.5388(13) 0.5710(14) 0.047(4) Uani 0.424(7) 1 d D U P A 2
N5A N 0.5916(6) 0.7486(12) 0.4812(17) 0.050(6) Uani 0.424(7) 1 d D . P A 2
C7A C 0.6769(8) 0.6253(15) 0.7069(17) 0.056(5) Uani 0.424(7) 1 d D U P A 2
H1S H 0.5186(6) 0.6870(19) 0.846(6) 0.084 Uiso 1 1 d D U . . .
H2S H 0.534(3) 0.345(3) 0.6968(17) 0.084 Uiso 1 1 d D U . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N1 2.389(6) . ?
Dy1 N1 2.389(6) 2_656 ?
Dy1 O2S 2.405(6) . ?
Dy1 O2S 2.405(6) 2_656 ?
Dy1 N2 2.434(7) 5_666 ?
Dy1 N2 2.434(7) 6_566 ?
Dy1 O1S 2.441(5) 2_656 ?
Dy1 O1S 2.442(5) . ?
C2 N2 1.157(10) . ?
C2 Fe1A 1.889(12) . ?
C2 Fe1 1.930(10) . ?
Fe1 C1 1.871(10) . ?
Fe1 N4 1.902(19) . ?
Fe1 N5 1.949(12) . ?
Fe1 N6A 1.976(11) . ?
Fe1 N3 2.005(9) . ?
N1 C1 1.171(10) . ?
N2 Dy1 2.434(7) 5_666 ?
N3 C3 1.15(2) . ?
N3 C7 1.55(3) . ?
C7 C6 1.35(2) . ?
C7 C8A 1.40(2) . ?
C6 C5 1.42(2) . ?
C6 H6 0.93 . ?
C5 C4 1.29(2) . ?
C5 H5 0.93 . ?
C4 C3 1.41(2) . ?
C4 H4 0.93 . ?
C3 H3 0.93 . ?
C1 Fe1A 1.917(11) . ?
C1S O1S 1.432(10) . ?
C1S H1SA 0.96 . ?
C1S H1SB 0.96 . ?
C1S H1SC 0.96 . ?
O1S H1S 0.861(10) . ?
O2S C2S 1.455(10) . ?
O2S H2S 0.854(9) . ?
C2S H2SA 0.96 . ?
C2S H2SB 0.96 . ?
C2S H2SC 0.96 . ?
C15A C16A 1.354(17) . ?
C15A C14A 1.381(17) . ?
C15A H15A 0.93 . ?
C13A N5 1.347(14) . ?
C13A C14A 1.379(15) . ?
C13A H13A 0.93 . ?
C14A H14A 0.93 . ?
C16A C17A 1.364(16) . ?
C16A H16A 0.93 . ?
C17A N5 1.378(15) . ?
C17A C18A 1.46(2) . ?
N6A C22A 1.340(13) . ?
N6A C18A 1.358(14) . ?
C18A C19A 1.410(14) . ?
C19A C20A 1.336(16) . ?
C19A H19A 0.93 . ?
C20A C21A 1.394(17) . ?
C20A H20A 0.93 . ?
C21A C22A 1.444(15) . ?
C21A H21A 0.93 . ?
C22A H22A 0.93 . ?
N4 C12A 1.383(15) . ?
N4 C8A 1.366(16) . ?
C12A C11A 1.411(16) . ?
C12A H12A 0.93 . ?
C11A C10A 1.388(17) . ?
C11A H11A 0.93 . ?
C10A C9A 1.369(17) . ?
C10A H10A 0.93 . ?
C9A C8A 1.386(16) . ?
C9A H9A 0.93 . ?
Fe1A N5A 1.915(17) . ?
Fe1A N4A 1.914(19) . ?
Fe1A N6B 1.989(12) . ?
Fe1A N3A 1.996(12) . ?
N3A C3A 1.13(2) . ?
N3A C7A 1.55(3) . ?
C4A C5A 1.30(3) . ?
C4A C3A 1.41(2) . ?
C4A H4A 0.93 . ?
C6A C7A 1.36(3) . ?
C6A C5A 1.41(2) . ?
C6A H6A 0.93 . ?
C5A H5A 0.93 . ?
C15B C16B 1.35(2) . ?
C15B C14B 1.38(2) . ?
C15B H15B 0.93 . ?
C13B N5A 1.35(2) . ?
C13B C14B 1.39(2) . ?
C13B H13B 0.93 . ?
C14B H14B 0.93 . ?
C16B C17B 1.37(2) . ?
C16B H16B 0.93 . ?
C17B N5A 1.39(2) . ?
C17B C18B 1.46(2) . ?
C8B N4A 1.36(2) . ?
C8B C9B 1.40(2) . ?
C8B C7A 1.41(3) . ?
C9B C10B 1.36(2) . ?
C9B H9B 0.93 . ?
C10B C11B 1.39(2) . ?
C10B H10B 0.93 . ?
C11B C12B 1.41(2) . ?
C11B H11B 0.93 . ?
C12B N4A 1.39(2) . ?
C12B H12B 0.93 . ?
N6B C22B 1.325(18) . ?
N6B C18B 1.339(18) . ?
C18B C19B 1.399(19) . ?
C19B C20B 1.31(2) . ?
C19B H19B 0.93 . ?
C20B C21B 1.37(2) . ?
C20B H20B 0.93 . ?
C21B C22B 1.47(2) . ?
C21B H21B 0.93 . ?
C22B H22B 0.93 . ?
C3A H3A 0.93 . ?

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
N1 Dy1 N1 138.5(3) . 2_656 ?
N1 Dy1 O2S 74.0(2) . . ?
N1 Dy1 O2S 146.9(2) 2_656 . ?
N1 Dy1 O2S 146.9(2) . 2_656 ?
N1 Dy1 O2S 74.0(2) 2_656 2_656 ?
O2S Dy1 O2S 75.0(3) . 2_656 ?
N1 Dy1 N2 107.3(2) . 5_666 ?
N1 Dy1 N2 87.3(2) 2_656 5_666 ?
O2S Dy1 N2 73.3(2) . 5_666 ?
O2S Dy1 N2 74.2(2) 2_656 5_666 ?
N1 Dy1 N2 87.3(2) . 6_566 ?
N1 Dy1 N2 107.3(2) 2_656 6_566 ?
O2S Dy1 N2 74.2(2) . 6_566 ?
O2S Dy1 N2 73.3(2) 2_656 6_566 ?
N2 Dy1 N2 138.7(3) 5_666 6_566 ?
N1 Dy1 O1S 71.7(2) . 2_656 ?
N1 Dy1 O1S 75.8(2) 2_656 2_656 ?
O2S Dy1 O1S 121.6(2) . 2_656 ?
O2S Dy1 O1S 136.6(2) 2_656 2_656 ?
N2 Dy1 O1S 73.9(2) 5_666 2_656 ?
N2 Dy1 O1S 146.5(2) 6_566 2_656 ?
N1 Dy1 O1S 75.8(2) . . ?
N1 Dy1 O1S 71.7(2) 2_656 . ?
O2S Dy1 O1S 136.6(2) . . ?
O2S Dy1 O1S 121.6(2) 2_656 . ?
N2 Dy1 O1S 146.5(2) 5_666 . ?
N2 Dy1 O1S 73.9(2) 6_566 . ?
O1S Dy1 O1S 75.9(3) 2_656 . ?
N2 C2 Fe1A 169.4(8) . . ?
N2 C2 Fe1 173.5(7) . . ?
C1 Fe1 N4 86.3(7) . . ?
C1 Fe1 N5 96.2(5) . . ?
N4 Fe1 N5 173.9(7) . . ?
C1 Fe1 C2 86.9(4) . . ?
N4 Fe1 C2 91.3(6) . . ?
N5 Fe1 C2 94.4(6) . . ?
C1 Fe1 N6A 177.2(6) . . ?
N4 Fe1 N6A 96.1(7) . . ?
N5 Fe1 N6A 81.3(5) . . ?
C2 Fe1 N6A 94.6(5) . . ?
C1 Fe1 N3 90.0(5) . . ?
N4 Fe1 N3 82.6(7) . . ?
N5 Fe1 N3 91.8(6) . . ?
C2 Fe1 N3 173.3(6) . . ?
N6A Fe1 N3 88.9(6) . . ?
C1 N1 Dy1 174.0(6) . . ?
C2 N2 Dy1 164.9(6) . 5_666 ?
C3 N3 C7 111.7(15) . . ?
C3 N3 Fe1 138.7(15) . . ?
C7 N3 Fe1 109.0(10) . . ?
C6 C7 N3 118.1(17) . . ?
C6 C7 C8A 127.4(19) . . ?
N3 C7 C8A 113.9(15) . . ?
C7 C6 C5 119.7(17) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C4 C5 C6 120.7(13) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C4 C3 115.0(16) . . ?
C5 C4 H4 122.5 . . ?
C3 C4 H4 122.5 . . ?
N3 C3 C4 135(2) . . ?
N3 C3 H3 112.7 . . ?
C4 C3 H3 112.7 . . ?
N1 C1 Fe1 171.8(8) . . ?
N1 C1 Fe1A 176.0(8) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1S O1S Dy1 128.4(5) . . ?
C1S O1S H1S 107.5(18) . . ?
Dy1 O1S H1S 119.2(18) . . ?
C2S O2S Dy1 127.7(6) . . ?
C2S O2S H2S 109.4(16) . . ?
Dy1 O2S H2S 122.8(16) . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C16A C15A C14A 117.1(16) . . ?
C16A C15A H15A 121.4 . . ?
C14A C15A H15A 121.4 . . ?
N5 C13A C14A 123.0(15) . . ?
N5 C13A H13A 118.5 . . ?
C14A C13A H13A 118.5 . . ?
C13A C14A C15A 120.1(18) . . ?
C13A C14A H14A 120 . . ?
C15A C14A H14A 120 . . ?
C15A C16A C17A 121.9(16) . . ?
C15A C16A H16A 119.1 . . ?
C17A C16A H16A 119.1 . . ?
C16A C17A N5 121.7(16) . . ?
C16A C17A C18A 126.8(14) . . ?
N5 C17A C18A 111.3(13) . . ?
C22A N6A C18A 119.9(12) . . ?
C22A N6A Fe1 125.6(10) . . ?
C18A N6A Fe1 114.4(9) . . ?
N6A C18A C19A 124.4(13) . . ?
N6A C18A C17A 115.8(11) . . ?
C19A C18A C17A 119.8(13) . . ?
C20A C19A C18A 111.6(16) . . ?
C20A C19A H19A 124.2 . . ?
C18A C19A H19A 124.2 . . ?
C19A C20A C21A 130.0(18) . . ?
C19A C20A H20A 115 . . ?
C21A C20A H20A 115 . . ?
C20A C21A C22A 112.2(15) . . ?
C20A C21A H21A 123.9 . . ?
C22A C21A H21A 123.9 . . ?
N6A C22A C21A 121.2(14) . . ?
N6A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
C12A N4 C8A 114.4(17) . . ?
C12A N4 Fe1 125.0(14) . . ?
C8A N4 Fe1 120.4(14) . . ?
N4 C12A C11A 122.9(17) . . ?
N4 C12A H12A 118.6 . . ?
C11A C12A H12A 118.6 . . ?
C10A C11A C12A 119(2) . . ?
C10A C11A H11A 120.7 . . ?
C12A C11A H11A 120.7 . . ?
C9A C10A C11A 120(2) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A H10A 119.8 . . ?
C10A C9A C8A 117.5(17) . . ?
C10A C9A H9A 121.3 . . ?
C8A C9A H9A 121.3 . . ?
N4 C8A C9A 126.1(16) . . ?
N4 C8A C7 112.9(16) . . ?
C9A C8A C7 121.0(16) . . ?
C13A N5 C17A 116.2(13) . . ?
C13A N5 Fe1 126.8(10) . . ?
C17A N5 Fe1 117.0(11) . . ?
N5A Fe1A C2 96.2(9) . . ?
N5A Fe1A N4A 170.7(8) . . ?
C2 Fe1A N4A 89.8(7) . . ?
N5A Fe1A C1 102.3(7) . . ?
C2 Fe1A C1 86.7(4) . . ?
N4A Fe1A C1 85.1(7) . . ?
N5A Fe1A N6B 80.2(7) . . ?
C2 Fe1A N6B 94.9(6) . . ?
N4A Fe1A N6B 92.2(7) . . ?
C1 Fe1A N6B 176.8(6) . . ?
N5A Fe1A N3A 90.5(9) . . ?
C2 Fe1A N3A 172.1(7) . . ?
N4A Fe1A N3A 84.1(8) . . ?
C1 Fe1A N3A 87.8(6) . . ?
N6B Fe1A N3A 90.3(7) . . ?
C3A N3A C7A 114.6(17) . . ?
C3A N3A Fe1A 136.7(18) . . ?
C7A N3A Fe1A 108.6(11) . . ?
C5A C4A C3A 114(2) . . ?
C5A C4A H4A 122.8 . . ?
C3A C4A H4A 122.8 . . ?
C7A C6A C5A 123(2) . . ?
C7A C6A H6A 118.6 . . ?
C5A C6A H6A 118.6 . . ?
C4A C5A C6A 119.8(19) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C16B C15B C14B 115(3) . . ?
C16B C15B H15B 122.3 . . ?
C14B C15B H15B 122.3 . . ?
N5A C13B C14B 125(2) . . ?
N5A C13B H13B 117.4 . . ?
C14B C13B H13B 117.4 . . ?
C15B C14B C13B 117(2) . . ?
C15B C14B H14B 121.6 . . ?
C13B C14B H14B 121.6 . . ?
C15B C16B C17B 117(3) . . ?
C15B C16B H16B 121.5 . . ?
C17B C16B H16B 121.5 . . ?
C16B C17B N5A 121(2) . . ?
C16B C17B C18B 127.6(19) . . ?
N5A C17B C18B 110.7(16) . . ?
N4A C8B C9B 123.9(19) . . ?
N4A C8B C7A 114.9(18) . . ?
C9B C8B C7A 121.0(18) . . ?
C10B C9B C8B 120(2) . . ?
C10B C9B H9B 120 . . ?
C8B C9B H9B 120 . . ?
C9B C10B C11B 119(2) . . ?
C9B C10B H10B 120.7 . . ?
C11B C10B H10B 120.7 . . ?
C10B C11B C12B 119(2) . . ?
C10B C11B H11B 120.4 . . ?
C12B C11B H11B 120.4 . . ?
N4A C12B C11B 122.3(19) . . ?
N4A C12B H12B 118.8 . . ?
C11B C12B H12B 118.8 . . ?
C22B N6B C18B 115.9(15) . . ?
C22B N6B Fe1A 128.4(13) . . ?
C18B N6B Fe1A 115.7(10) . . ?
N6B C18B C19B 127.3(18) . . ?
N6B C18B C17B 114.7(13) . . ?
C19B C18B C17B 118.0(18) . . ?
C20B C19B C18B 111(2) . . ?
C20B C19B H19B 124.4 . . ?
C18B C19B H19B 124.4 . . ?
C19B C20B C21B 131(2) . . ?
C19B C20B H20B 114.4 . . ?
C21B C20B H20B 114.4 . . ?
C20B C21B C22B 110.2(19) . . ?
C20B C21B H21B 124.9 . . ?
C22B C21B H21B 124.9 . . ?
N6B C22B C21B 124.0(19) . . ?
N6B C22B H22B 118 . . ?
C21B C22B H22B 118 . . ?
N3A C3A C4A 134(2) . . ?
N3A C3A H3A 113 . . ?
C4A C3A H3A 113 . . ?
C12B N4A C8B 115.2(19) . . ?
C12B N4A Fe1A 126.1(15) . . ?
C8B N4A Fe1A 118.3(14) . . ?
C13B N5A C17B 113.5(18) . . ?
C13B N5A Fe1A 128.2(14) . . ?
C17B N5A Fe1A 118.4(14) . . ?
C6A C7A N3A 113.8(18) . . ?
C6A C7A C8B 132(2) . . ?
N3A C7A C8B 113.8(16) . . ?

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
Fe1A C2 N2 Dy1 -38(6) . . . 5_666 ?
C3 N3 C7 C6 5(3) . . . . ?
Fe1 N3 C7 C6 177(2) . . . . ?
C3 N3 C7 C8A 177(2) . . . . ?
Fe1 N3 C7 C8A -11(3) . . . . ?
N3 C7 C6 C5 -3(3) . . . . ?
C8A C7 C6 C5 -174(2) . . . . ?
C7 C6 C5 C4 0(3) . . . . ?
C6 C5 C4 C3 2(3) . . . . ?
C7 N3 C3 C4 -4(3) . . . . ?
Fe1 N3 C3 C4 -172.9(16) . . . . ?
C5 C4 C3 N3 1(3) . . . . ?
N5 C13A C14A C15A 1(2) . . . . ?
C16A C15A C14A C13A 0(3) . . . . ?
C14A C15A C16A C17A -1(4) . . . . ?
C15A C16A C17A N5 2(3) . . . . ?
C15A C16A C17A C18A 178(2) . . . . ?
C22A N6A C18A C19A 0.6(16) . . . . ?
Fe1 N6A C18A C19A -177.8(11) . . . . ?
C22A N6A C18A C17A -177.6(16) . . . . ?
Fe1 N6A C18A C17A 4.0(15) . . . . ?
C16A C17A C18A N6A 178.7(18) . . . . ?
N5 C17A C18A N6A -5(2) . . . . ?
C16A C17A C18A C19A 0(3) . . . . ?
N5 C17A C18A C19A 176.9(13) . . . . ?
N6A C18A C19A C20A -3.5(18) . . . . ?
C17A C18A C19A C20A 174.6(19) . . . . ?
C18A C19A C20A C21A 9(4) . . . . ?
C19A C20A C21A C22A -10(4) . . . . ?
C18A N6A C22A C21A -2(3) . . . . ?
Fe1 N6A C22A C21A 176.3(16) . . . . ?
C20A C21A C22A N6A 6(3) . . . . ?
C8A N4 C12A C11A 1(3) . . . . ?
Fe1 N4 C12A C11A -174(2) . . . . ?
N4 C12A C11A C10A -2(4) . . . . ?
C12A C11A C10A C9A 4(5) . . . . ?
C11A C10A C9A C8A -4(4) . . . . ?
C12A N4 C8A C9A -0.8(19) . . . . ?
Fe1 N4 C8A C9A 173.8(16) . . . . ?
C12A N4 C8A C7 176(2) . . . . ?
Fe1 N4 C8A C7 -9(2) . . . . ?
C10A C9A C8A N4 3(2) . . . . ?
C10A C9A C8A C7 -174(3) . . . . ?
C6 C7 C8A N4 -176(2) . . . . ?
N3 C7 C8A N4 13(3) . . . . ?
C6 C7 C8A C9A 1(4) . . . . ?
N3 C7 C8A C9A -170.2(16) . . . . ?
C14A C13A N5 C17A -0.6(16) . . . . ?
C14A C13A N5 Fe1 178.2(13) . . . . ?
C16A C17A N5 C13A -1(2) . . . . ?
C18A C17A N5 C13A -177.7(13) . . . . ?
C16A C17A N5 Fe1 -179.9(15) . . . . ?
C18A C17A N5 Fe1 3.4(18) . . . . ?
N2 C2 Fe1A N5A -32(4) . . . . ?
N2 C2 Fe1A N4A 155(4) . . . . ?
N2 C2 Fe1A C1 70(4) . . . . ?
N2 C2 Fe1A N6B -113(4) . . . . ?
C3A C4A C5A C6A 6(4) . . . . ?
C7A C6A C5A C4A -8(4) . . . . ?
C16B C15B C14B C13B -24(6) . . . . ?
N5A C13B C14B C15B 4(6) . . . . ?
C14B C15B C16B C17B 40(6) . . . . ?
C15B C16B C17B N5A -36(5) . . . . ?
C15B C16B C17B C18B 157(4) . . . . ?
N4A C8B C9B C10B -1(5) . . . . ?
C7A C8B C9B C10B -176(3) . . . . ?
C8B C9B C10B C11B -6(6) . . . . ?
C9B C10B C11B C12B 8(6) . . . . ?
C10B C11B C12B N4A -2(5) . . . . ?
C22B N6B C18B C19B -3(3) . . . . ?
Fe1A N6B C18B C19B 177(2) . . . . ?
C22B N6B C18B C17B 177(2) . . . . ?
Fe1A N6B C18B C17B -3(3) . . . . ?
C16B C17B C18B N6B 167(3) . . . . ?
N5A C17B C18B N6B -1(3) . . . . ?
C16B C17B C18B C19B -13(5) . . . . ?
N5A C17B C18B C19B 179(2) . . . . ?
N6B C18B C19B C20B -2(4) . . . . ?
C17B C18B C19B C20B 179(3) . . . . ?
C18B C19B C20B C21B 2(5) . . . . ?
C19B C20B C21B C22B 1(5) . . . . ?
C18B N6B C22B C21B 7(4) . . . . ?
Fe1A N6B C22B C21B -173(2) . . . . ?
C20B C21B C22B N6B -6(4) . . . . ?
C7A N3A C3A C4A -7(6) . . . . ?
Fe1A N3A C3A C4A 175(2) . . . . ?
C5A C4A C3A N3A 2(6) . . . . ?
C11B C12B N4A C8B -5(3) . . . . ?
C11B C12B N4A Fe1A -178(2) . . . . ?
C9B C8B N4A C12B 6(4) . . . . ?
C7A C8B N4A C12B -178(2) . . . . ?
C9B C8B N4A Fe1A 180(2) . . . . ?
C7A C8B N4A Fe1A -5(3) . . . . ?
C14B C13B N5A C17B 0(5) . . . . ?
C14B C13B N5A Fe1A 179(3) . . . . ?
C16B C17B N5A C13B 15(5) . . . . ?
C18B C17B N5A C13B -176(3) . . . . ?
C16B C17B N5A Fe1A -164(3) . . . . ?
C18B C17B N5A Fe1A 5(3) . . . . ?
C5A C6A C7A N3A 3(4) . . . . ?
C5A C6A C7A C8B -177(3) . . . . ?
C3A N3A C7A C6A 4(4) . . . . ?
Fe1A N3A C7A C6A -177.4(19) . . . . ?
C3A N3A C7A C8B -176(3) . . . . ?
Fe1A N3A C7A C8B 3(2) . . . . ?
N4A C8B C7A C6A -179(3) . . . . ?
C9B C8B C7A C6A -3(5) . . . . ?
N4A C8B C7A N3A 1(3) . . . . ?
C9B C8B C7A N3A 176(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 844 electrons were 
found in a volume of 1346Å³ in 1 void per unit cell. 
This is consistent with the presence of 3[CF3O3S] per 
Formula Unit which account for 876 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.393 673.1 272.4 '4 CF3O3S'
2 0.500 0.000 -0.422 673.1 272.4 '4 CF3O3S'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
