# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2375974'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;

_audit_creation_date             2023-03-16T10:20:34-00:00
_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         
'	C102 H82 Dy2 Fe1.20 N22 O10 Ru0.80, 6(C F3 O3 S), 2(C H4 O)'
_chemical_formula_sum            'C110 H90 Dy2 F18 Fe1.20 N22 O30 Ru0.80 S6'
_chemical_formula_weight         3207.27

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

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

_cell_length_a                   12.7322(12)
_cell_length_b                   14.8109(13)
_cell_length_c                   18.7471(16)
_cell_angle_alpha                66.821(3)
_cell_angle_beta                 83.203(3)
_cell_angle_gamma                71.337(3)
_cell_volume                     3078.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34187
_cell_measurement_theta_min      2.565
_cell_measurement_theta_max      25.028
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600

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

_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6311
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.044
_diffrn_reflns_number            34187
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.565
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_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             10853
_reflns_number_gt                9689
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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)+(0.0467P)²+18.5724P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10853
_refine_ls_number_parameters     856
_refine_ls_number_restraints     37
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.65
_refine_diff_density_min         -2.319
_refine_diff_density_rms         0.133

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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 0.62462(2) 0.53045(2) 0.42243(2) 0.00960(8) Uani 1 1 d . . . A 1
Fe1 Fe 0.79309(6) 0.66485(6) 0.14392(4) 0.02957(17) Uani 0.6 1 d . . P A 1
Ru1 Ru 0.79309(6) 0.66485(6) 0.14392(4) 0.02957(17) Uani 0.4 1 d . . P A 1
S2A S 0.79152(11) -0.12997(10) 0.52847(8) 0.0165(3) Uani 1 1 d . . . B 1
S3A S 0.46561(13) 1.26711(11) 0.18086(9) 0.0228(3) Uani 1 1 d . . . C 1
S1A S 0.98088(12) -0.02793(11) 0.24441(9) 0.0237(3) Uani 1 1 d . . . D 1
O5 O 0.7362(3) 0.5218(3) 0.5111(2) 0.0169(8) Uani 1 1 d . . . A 1
O4 O 0.5585(3) 0.7050(3) 0.3606(2) 0.0156(8) Uani 1 1 d . . . A 1
O2 O 0.7572(3) 0.3817(3) 0.4246(2) 0.0158(8) Uani 1 1 d . . . A 1
O3 O 0.5302(3) 0.5208(3) 0.3329(2) 0.0176(8) Uani 1 1 d . . . A 1
F5A F 0.7229(3) -0.2728(3) 0.6392(2) 0.0326(8) Uani 1 1 d . . . B 1
O1 O 0.5325(3) 0.4074(3) 0.5047(2) 0.0138(8) Uani 1 1 d . . . A 1
O6A O 0.8502(3) -0.0622(3) 0.5299(2) 0.0242(9) Uani 1 1 d . . . B 1
O4A O 0.8492(3) -0.2044(3) 0.4951(2) 0.0237(9) Uani 1 1 d . . . B 1
F4A F 0.8777(3) -0.2621(3) 0.6646(2) 0.0415(10) Uani 1 1 d . . . B 1
O5A O 0.6756(3) -0.0782(3) 0.5046(2) 0.0208(9) Uani 1 1 d . . . B 1
N5 N 0.6320(3) 0.6925(3) 0.1244(2) 0.0138(9) Uani 1 1 d . . . A 1
F6A F 0.7254(3) -0.1480(3) 0.6697(2) 0.0397(10) Uani 1 1 d . . . B 1
N4 N 0.8361(3) 0.5272(3) 0.1387(3) 0.0150(9) Uani 1 1 d . . . A 1
F1A F 1.0998(3) 0.0367(3) 0.3074(3) 0.0460(11) Uani 1 1 d . . . D 1
O7A O 0.4455(3) 1.2074(3) 0.1421(3) 0.0291(10) Uani 1 1 d . . . C 1
N3 N 0.8132(3) 0.7081(3) 0.0286(2) 0.0142(9) Uani 1 1 d . . . A 1
N6 N 0.7415(4) 0.8092(3) 0.1365(2) 0.0132(9) Uani 1 1 d . . . A 1
F2A F 1.1955(3) -0.0636(3) 0.2523(3) 0.0462(11) Uani 1 1 d . . . D 1
N8 N 0.8373(4) 0.1374(3) 0.3596(3) 0.0182(10) Uani 1 1 d . . . A 1
H8 H 0.852613 0.084077 0.347831 0.022 Uiso 1 1 calc R U . A 1
N7 N 0.6014(4) 0.1212(3) 0.5016(3) 0.0185(10) Uani 1 1 d . . . A 1
H7 H 0.616443 0.061024 0.500149 0.022 Uiso 1 1 calc R U . A 1
O8A O 0.5363(4) 1.2073(3) 0.2488(3) 0.0397(12) Uani 1 1 d . . . C 1
N1 N 0.7599(3) 0.5857(3) 0.3193(3) 0.0157(10) Uani 1 1 d . . . A 1
C33 C 0.7160(4) 0.2998(4) 0.3501(3) 0.0160(11) Uani 1 1 d . . . A 1
H33 H 0.651771 0.353199 0.329384 0.019 Uiso 1 1 calc R U . A 1
N2 N 1.0317(4) 0.6432(4) 0.1743(3) 0.0226(11) Uani 1 1 d . . . A 1
C34 C 0.7843(4) 0.3070(4) 0.4011(3) 0.0139(11) Uani 1 1 d . . . A 1
N9 N 0.2247(4) 0.6202(3) 0.2364(3) 0.0181(10) Uani 1 1 d . . . A 1
H9 H 0.160163 0.641123 0.215714 0.022 Uiso 1 1 calc R U . A 1
F3A F 1.1200(4) -0.1263(4) 0.3609(3) 0.0670(15) Uani 1 1 d . . . D 1
C38 C 0.3952(4) 0.4908(4) 0.2760(3) 0.0155(11) Uani 1 1 d . . . A 1
H38 H 0.441149 0.425666 0.280594 0.019 Uiso 1 1 calc R U . A 1
O2A O 0.8962(4) -0.0203(4) 0.3010(3) 0.0426(13) Uani 1 1 d . . . D 1
C1 C 0.7719(4) 0.6152(4) 0.2532(3) 0.0133(11) Uani 1 1 d . . . A 1
N11 N 1.0301(4) 0.4063(4) 0.6258(3) 0.0233(11) Uani 1 1 d . . . A 1
H11 H 1.09193 0.382111 0.650591 0.028 Uiso 1 1 calc R U . A 1
O9A O 0.3721(4) 1.3447(4) 0.1903(3) 0.0428(13) Uani 1 1 d . . . C 1
O3A O 1.0061(4) -0.1205(4) 0.2296(3) 0.0471(14) Uani 1 1 d . . . D 1
F8A F 0.5858(5) 1.3928(4) 0.1443(3) 0.0714(16) Uani 1 1 d . U . C 1
C28 C 0.4841(4) 0.2912(4) 0.4654(3) 0.0160(11) Uani 1 1 d . . . A 1
H28 H 0.420463 0.341533 0.439877 0.019 Uiso 1 1 calc R U . A 1
C44 C 0.5677(4) 0.7953(4) 0.3394(3) 0.0146(11) Uani 1 1 d . . . A 1
C15 C 0.5792(5) 0.6324(4) 0.1188(3) 0.0192(12) Uani 1 1 d . . . A 1
H15 H 0.61911 0.564562 0.126499 0.023 Uiso 1 1 calc R U . A 1
C39 C 0.4329(4) 0.5526(4) 0.3028(3) 0.0152(11) Uani 1 1 d . . . A 1
C19 C 0.5714(4) 0.7917(4) 0.1139(3) 0.0137(11) Uani 1 1 d . . . A 1
C35 C 0.8844(4) 0.2244(4) 0.4270(3) 0.0160(11) Uani 1 1 d . . . A 1
H35 H 0.934054 0.227061 0.458144 0.019 Uiso 1 1 calc R U . A 1
C3 C 0.8077(4) 0.7994(4) -0.0255(3) 0.0194(12) Uani 1 1 d . . . A 1
H3 H 0.799205 0.853808 -0.010072 0.023 Uiso 1 1 calc R U . A 1
C32 C 0.7439(4) 0.2152(4) 0.3315(3) 0.0180(12) Uani 1 1 d . . . A 1
H32 H 0.697735 0.211066 0.298714 0.022 Uiso 1 1 calc R U . A 1
C2 C 0.9433(4) 0.6498(4) 0.1622(3) 0.0137(11) Uani 1 1 d . . . A 1
C14 C 0.8588(5) 0.4354(4) 0.1969(3) 0.0209(12) Uani 1 1 d . . . A 1
H14 H 0.855234 0.432052 0.247646 0.025 Uiso 1 1 calc R U . A 1
C27 C 0.5095(5) 0.1956(4) 0.4651(3) 0.0192(12) Uani 1 1 d . . . A 1
H27 H 0.462974 0.180701 0.439465 0.023 Uiso 1 1 calc R U . A 1
N10 N 0.5771(4) 0.9935(4) 0.2982(3) 0.0247(11) Uani 1 1 d . . . A 1
H10 H 0.579663 1.055052 0.286164 0.03 Uiso 1 1 calc R U . A 1
C49 C 0.8291(4) 0.4850(4) 0.5474(3) 0.0145(11) Uani 1 1 d . . . A 1
C29 C 0.5539(4) 0.3152(4) 0.5042(3) 0.0129(11) Uani 1 1 d . . . A 1
C31 C 0.6699(4) 0.1395(4) 0.5402(3) 0.0168(11) Uani 1 1 d . . . A 1
H31 H 0.732618 0.087067 0.565143 0.02 Uiso 1 1 calc R U . A 1
C37 C 0.2931(5) 0.5260(4) 0.2440(3) 0.0194(12) Uani 1 1 d . . . A 1
H37 H 0.269551 0.484614 0.226809 0.023 Uiso 1 1 calc R U . A 1
C30 C 0.6477(4) 0.2345(4) 0.5430(3) 0.0142(11) Uani 1 1 d . . . A 1
H30 H 0.694721 0.246176 0.570534 0.017 Uiso 1 1 calc R U . A 1
C40 C 0.3574(4) 0.6509(4) 0.2944(3) 0.0171(11) Uani 1 1 d . . . A 1
H40 H 0.377516 0.693835 0.311843 0.02 Uiso 1 1 calc R U . A 1
C41 C 0.2562(5) 0.6823(4) 0.2610(3) 0.0194(12) Uani 1 1 d . . . A 1
H41 H 0.20804 0.747111 0.254993 0.023 Uiso 1 1 calc R U . A 1
C43 C 0.4815(5) 0.8829(4) 0.2962(3) 0.0179(12) Uani 1 1 d . . . A 1
H43 H 0.420036 0.874193 0.280472 0.022 Uiso 1 1 calc R U . A 1
C23 C 0.6306(4) 0.8552(4) 0.1198(3) 0.0144(11) Uani 1 1 d . . . A 1
C26 C 0.7988(5) 0.8665(4) 0.1434(3) 0.0173(11) Uani 1 1 d . . . A 1
H26 H 0.873636 0.835999 0.156513 0.021 Uiso 1 1 calc R U . A 1
C6 C 0.8378(4) 0.6401(5) -0.0732(3) 0.0224(13) Uani 1 1 d . . . A 1
C7 C 0.8300(4) 0.6289(4) 0.0045(3) 0.0166(11) Uani 1 1 d . . . A 1
C13 C 0.8879(5) 0.3434(5) 0.1836(4) 0.0271(14) Uani 1 1 d . . . A 1
H13 H 0.904883 0.280326 0.225204 0.033 Uiso 1 1 calc R U . A 1
C21 C 0.4595(5) 0.9971(4) 0.0923(3) 0.0237(13) Uani 1 1 d . . . A 1
H21 H 0.422107 1.065352 0.085012 0.028 Uiso 1 1 calc R U . A 1
C18 C 0.4572(4) 0.8321(4) 0.0966(3) 0.0171(11) Uani 1 1 d . . . A 1
C24 C 0.6403(5) 1.0167(4) 0.1147(3) 0.0205(12) Uani 1 1 d . . . A 1
H24 H 0.607902 1.085694 0.10726 0.025 Uiso 1 1 calc R U . A 1
C36 C 0.9076(5) 0.1419(4) 0.4063(3) 0.0183(12) Uani 1 1 d . . . A 1
H36 H 0.972345 0.087961 0.424272 0.022 Uiso 1 1 calc R U . A 1
O1A O 0.9724(5) 0.0646(5) 0.1784(3) 0.0645(18) Uani 1 1 d . . . D 1
C4 C 0.8141(5) 0.8185(5) -0.1049(3) 0.0254(13) Uani 1 1 d . . . A 1
H4 H 0.809601 0.884272 -0.141095 0.03 Uiso 1 1 calc R U . A 1
C22 C 0.5760(5) 0.9581(4) 0.1086(3) 0.0203(12) Uani 1 1 d . . . A 1
C48 C 0.8777(5) 0.5481(4) 0.5637(3) 0.0207(12) Uani 1 1 d . . . A 1
H48 H 0.841916 0.618438 0.547895 0.025 Uiso 1 1 calc R U . A 1
C50 C 0.8901(4) 0.3784(4) 0.5731(3) 0.0181(12) Uani 1 1 d . . . A 1
H50 H 0.862385 0.332896 0.563922 0.022 Uiso 1 1 calc R U . A 1
C45 C 0.6603(5) 0.8147(4) 0.3592(3) 0.0197(12) Uani 1 1 d . . . A 1
H45 H 0.719311 0.760071 0.387182 0.024 Uiso 1 1 calc R U . A 1
C42 C 0.4880(5) 0.9796(4) 0.2776(3) 0.0219(13) Uani 1 1 d . . . A 1
H42 H 0.430129 1.036437 0.250412 0.026 Uiso 1 1 calc R U . A 1
C46 C 0.6626(5) 0.9133(5) 0.3372(3) 0.0247(13) Uani 1 1 d . . . A 1
H46 H 0.724321 0.92539 0.349314 0.03 Uiso 1 1 calc R U . A 1
C51 C 0.9887(5) 0.3428(4) 0.6112(3) 0.0230(13) Uani 1 1 d . . . A 1
H51 H 1.027965 0.27318 0.627294 0.028 Uiso 1 1 calc R U . A 1
C25 C 0.7515(5) 0.9706(4) 0.1318(3) 0.0212(12) Uani 1 1 d . . . A 1
H25 H 0.795065 1.008347 0.135579 0.025 Uiso 1 1 calc R U . A 1
C16 C 0.4659(5) 0.6655(5) 0.1017(3) 0.0230(13) Uani 1 1 d . . . A 1
H16 H 0.432006 0.620209 0.098313 0.028 Uiso 1 1 calc R U . A 1
C9 C 0.8759(5) 0.4555(5) -0.0334(4) 0.0294(15) Uani 1 1 d . . . A 1
H9A H 0.891557 0.398452 -0.046808 0.035 Uiso 1 1 calc R U . A 1
F7A F 0.6437(5) 1.2751(5) 0.0968(4) 0.096(2) Uani 1 1 d . U . C 1
C11 C 0.8446(4) 0.5299(4) 0.0651(3) 0.0176(12) Uani 1 1 d . . . A 1
C10 C 0.8699(4) 0.4410(5) 0.0470(4) 0.0220(13) Uani 1 1 d . . . A 1
C17 C 0.4052(5) 0.7650(5) 0.0902(3) 0.0231(13) Uani 1 1 d . . . A 1
H17 H 0.330086 0.788006 0.078066 0.028 Uiso 1 1 calc R U . A 1
C20 C 0.4025(5) 0.9369(5) 0.0872(3) 0.0230(13) Uani 1 1 d . . . A 1
H20 H 0.326618 0.964044 0.077334 0.028 Uiso 1 1 calc R U . A 1
C1A C 1.1051(5) -0.0458(5) 0.2933(4) 0.0259(13) Uani 1 1 d . . . D 1
C5 C 0.8270(5) 0.7395(5) -0.1287(3) 0.0282(14) Uani 1 1 d . . . A 1
H5 H 0.828709 0.751549 -0.181347 0.034 Uiso 1 1 calc R U . A 1
C12 C 0.8914(5) 0.3465(5) 0.1093(4) 0.0284(14) Uani 1 1 d . . . A 1
H12 H 0.908114 0.285862 0.100513 0.034 Uiso 1 1 calc R U . A 1
C47 C 0.9760(5) 0.5075(5) 0.6021(4) 0.0252(13) Uani 1 1 d . . . A 1
H47 H 1.006616 0.550432 0.612324 0.03 Uiso 1 1 calc R U . A 1
C8 C 0.8598(5) 0.5486(5) -0.0897(4) 0.0290(15) Uani 1 1 d . . . A 1
H8A H 0.862853 0.554596 -0.141135 0.035 Uiso 1 1 calc R U . A 1
C2A C 0.7791(5) -0.2073(5) 0.6307(4) 0.0257(13) Uani 1 1 d . . . B 1
F9A F 0.4970(7) 1.4014(4) 0.0483(3) 0.101(2) Uani 1 1 d . U . C 1
C3A C 0.5550(8) 1.3357(7) 0.1145(5) 0.055(2) Uani 1 1 d . U . C 1
C1S C 1.0965(12) -0.1358(11) 0.0307(9) 0.122(5) Uani 1 1 d D U . E 2
H1S1 H 1.097678 -0.202376 0.068807 0.134 Uiso 1 1 calc R U . E 2
H1S2 H 1.145441 -0.143774 -0.010896 0.134 Uiso 1 1 calc R U . E 2
H1S3 H 1.022499 -0.098359 0.010727 0.134 Uiso 1 1 calc R U . E 2
O1S O 1.1325(8) -0.0799(10) 0.0661(6) 0.143(4) Uani 1 1 d D U . E 2
H1S H 1.14464 -0.028856 0.032249 0.157 Uiso 1 1 calc R U . E 2



#----------------------------------------------------------------------------#
#                   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 O3 2.249(4) . ?
Dy1 O5 2.251(4) . ?
Dy1 O4 2.284(3) . ?
Dy1 O2 2.296(3) . ?
Dy1 O1 2.409(3) . ?
Dy1 O1 2.425(3) 2_666 ?
Dy1 N1 2.499(4) . ?
Fe1 C1 1.902(5) . ?
Fe1 C2 1.910(5) . ?
Fe1 N4 1.973(4) . ?
Fe1 N6 1.977(4) . ?
Fe1 N5 2.007(4) . ?
Fe1 N3 2.008(4) . ?
S2A O4A 1.436(4) . ?
S2A O6A 1.440(4) . ?
S2A O5A 1.459(4) . ?
S2A C2A 1.824(6) . ?
S3A O9A 1.416(5) . ?
S3A O7A 1.438(4) . ?
S3A O8A 1.446(5) . ?
S3A C3A 1.812(8) . ?
S1A O1A 1.422(5) . ?
S1A O2A 1.431(5) . ?
S1A O3A 1.435(5) . ?
S1A C1A 1.815(6) . ?
O5 C49 1.283(6) . ?
O4 C44 1.276(6) . ?
O2 C34 1.279(6) . ?
O3 C39 1.287(6) . ?
F5A C2A 1.332(7) . ?
O1 C29 1.307(6) . ?
F4A C2A 1.330(7) . ?
N5 C15 1.316(7) . ?
N5 C19 1.369(7) . ?
F6A C2A 1.334(7) . ?
N4 C14 1.333(7) . ?
N4 C11 1.357(7) . ?
F1A C1A 1.330(7) . ?
N3 C3 1.318(7) . ?
N3 C7 1.365(7) . ?
N6 C26 1.333(7) . ?
N6 C23 1.370(7) . ?
F2A C1A 1.319(7) . ?
N8 C32 1.347(7) . ?
N8 C36 1.356(7) . ?
N8 H8 0.86 . ?
N7 C31 1.347(7) . ?
N7 C27 1.350(7) . ?
N7 H7 0.86 . ?
N1 C1 1.150(7) . ?
C33 C32 1.359(8) . ?
C33 C34 1.421(8) . ?
C33 H33 0.93 . ?
N2 C2 1.140(7) . ?
C34 C35 1.428(7) . ?
N9 C37 1.350(7) . ?
N9 C41 1.353(7) . ?
N9 H9 0.86 . ?
F3A C1A 1.337(7) . ?
C38 C37 1.353(8) . ?
C38 C39 1.422(7) . ?
C38 H38 0.93 . ?
N11 C51 1.339(8) . ?
N11 C47 1.343(8) . ?
N11 H11 0.86 . ?
F8A C3A 1.348(9) . ?
C28 C27 1.350(7) . ?
C28 C29 1.417(7) . ?
C28 H28 0.93 . ?
C44 C45 1.419(8) . ?
C44 C43 1.420(7) . ?
C15 C16 1.399(8) . ?
C15 H15 0.93 . ?
C39 C40 1.423(7) . ?
C19 C18 1.407(7) . ?
C19 C23 1.422(8) . ?
C35 C36 1.358(7) . ?
C35 H35 0.93 . ?
C3 C4 1.400(8) . ?
C3 H3 0.93 . ?
C32 H32 0.93 . ?
C14 C13 1.407(8) . ?
C14 H14 0.93 . ?
C27 H27 0.93 . ?
N10 C42 1.339(8) . ?
N10 C46 1.345(8) . ?
N10 H10 0.86 . ?
C49 C48 1.412(8) . ?
C49 C50 1.426(7) . ?
C29 C30 1.411(7) . ?
C31 C30 1.365(7) . ?
C31 H31 0.93 . ?
C37 H37 0.93 . ?
C30 H30 0.93 . ?
C40 C41 1.360(8) . ?
C40 H40 0.93 . ?
C41 H41 0.93 . ?
C43 C42 1.363(8) . ?
C43 H43 0.93 . ?
C23 C22 1.399(8) . ?
C26 C25 1.400(8) . ?
C26 H26 0.93 . ?
C6 C7 1.394(8) . ?
C6 C5 1.404(9) . ?
C6 C8 1.441(9) . ?
C7 C11 1.428(8) . ?
C13 C12 1.371(9) . ?
C13 H13 0.93 . ?
C21 C20 1.352(9) . ?
C21 C22 1.431(8) . ?
C21 H21 0.93 . ?
C18 C17 1.405(8) . ?
C18 C20 1.431(8) . ?
C24 C25 1.374(8) . ?
C24 C22 1.412(8) . ?
C24 H24 0.93 . ?
C36 H36 0.93 . ?
C4 C5 1.366(9) . ?
C4 H4 0.93 . ?
C48 C47 1.356(8) . ?
C48 H48 0.93 . ?
C50 C51 1.363(8) . ?
C50 H50 0.93 . ?
C45 C46 1.362(8) . ?
C45 H45 0.93 . ?
C42 H42 0.93 . ?
C46 H46 0.93 . ?
C51 H51 0.93 . ?
C25 H25 0.93 . ?
C16 C17 1.369(9) . ?
C16 H16 0.93 . ?
C9 C8 1.334(10) . ?
C9 C10 1.432(9) . ?
C9 H9A 0.93 . ?
F7A C3A 1.299(10) . ?
C11 C10 1.418(8) . ?
C10 C12 1.393(9) . ?
C17 H17 0.93 . ?
C20 H20 0.93 . ?
C5 H5 0.93 . ?
C12 H12 0.93 . ?
C47 H47 0.93 . ?
C8 H8A 0.93 . ?
F9A C3A 1.356(11) . ?
C1S O1S 1.443(13) . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
O1S H1S 0.82 . ?

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
O3 Dy1 O5 172.51(13) . . ?
O3 Dy1 O4 86.39(13) . . ?
O5 Dy1 O4 99.60(13) . . ?
O3 Dy1 O2 88.90(13) . . ?
O5 Dy1 O2 83.63(13) . . ?
O4 Dy1 O2 146.31(13) . . ?
O3 Dy1 O1 79.72(13) . . ?
O5 Dy1 O1 99.43(13) . . ?
O4 Dy1 O1 130.65(12) . . ?
O2 Dy1 O1 80.89(12) . . ?
O3 Dy1 O1 98.03(13) . 2_666 ?
O5 Dy1 O1 88.12(12) . 2_666 ?
O4 Dy1 O1 72.29(12) . 2_666 ?
O2 Dy1 O1 141.37(12) . 2_666 ?
O1 Dy1 O1 63.33(13) . 2_666 ?
O3 Dy1 N1 88.31(14) . . ?
O5 Dy1 N1 89.24(14) . . ?
O4 Dy1 N1 72.36(13) . . ?
O2 Dy1 N1 74.17(14) . . ?
O1 Dy1 N1 152.50(13) . . ?
O1 Dy1 N1 143.56(13) 2_666 . ?
C1 Fe1 C2 88.5(2) . . ?
C1 Fe1 N4 94.3(2) . . ?
C2 Fe1 N4 91.3(2) . . ?
C1 Fe1 N6 91.6(2) . . ?
C2 Fe1 N6 92.8(2) . . ?
N4 Fe1 N6 172.98(18) . . ?
C1 Fe1 N5 91.5(2) . . ?
C2 Fe1 N5 175.3(2) . . ?
N4 Fe1 N5 93.41(18) . . ?
N6 Fe1 N5 82.50(18) . . ?
C1 Fe1 N3 175.8(2) . . ?
C2 Fe1 N3 93.33(19) . . ?
N4 Fe1 N3 81.95(18) . . ?
N6 Fe1 N3 92.10(18) . . ?
N5 Fe1 N3 86.98(17) . . ?
O4A S2A O6A 116.2(2) . . ?
O4A S2A O5A 114.6(2) . . ?
O6A S2A O5A 113.9(2) . . ?
O4A S2A C2A 104.1(3) . . ?
O6A S2A C2A 103.9(3) . . ?
O5A S2A C2A 101.9(3) . . ?
O9A S3A O7A 115.9(3) . . ?
O9A S3A O8A 114.2(3) . . ?
O7A S3A O8A 114.5(3) . . ?
O9A S3A C3A 105.1(4) . . ?
O7A S3A C3A 103.5(3) . . ?
O8A S3A C3A 101.2(4) . . ?
O1A S1A O2A 114.9(4) . . ?
O1A S1A O3A 116.4(4) . . ?
O2A S1A O3A 113.5(3) . . ?
O1A S1A C1A 103.1(3) . . ?
O2A S1A C1A 103.5(3) . . ?
O3A S1A C1A 103.1(3) . . ?
C49 O5 Dy1 151.6(3) . . ?
C44 O4 Dy1 151.6(3) . . ?
C34 O2 Dy1 146.0(3) . . ?
C39 O3 Dy1 142.3(3) . . ?
C29 O1 Dy1 123.5(3) . . ?
C29 O1 Dy1 119.3(3) . 2_666 ?
Dy1 O1 Dy1 116.67(13) . 2_666 ?
C15 N5 C19 117.4(5) . . ?
C15 N5 Fe1 130.5(4) . . ?
C19 N5 Fe1 112.0(3) . . ?
C14 N4 C11 118.0(5) . . ?
C14 N4 Fe1 128.7(4) . . ?
C11 N4 Fe1 113.4(4) . . ?
C3 N3 C7 117.1(5) . . ?
C3 N3 Fe1 130.5(4) . . ?
C7 N3 Fe1 112.4(4) . . ?
C26 N6 C23 117.3(4) . . ?
C26 N6 Fe1 129.6(4) . . ?
C23 N6 Fe1 113.2(3) . . ?
C32 N8 C36 121.0(5) . . ?
C32 N8 H8 119.5 . . ?
C36 N8 H8 119.5 . . ?
C31 N7 C27 121.2(5) . . ?
C31 N7 H7 119.4 . . ?
C27 N7 H7 119.4 . . ?
C1 N1 Dy1 142.5(4) . . ?
C32 C33 C34 120.4(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
O2 C34 C33 122.5(5) . . ?
O2 C34 C35 121.3(5) . . ?
C33 C34 C35 116.2(5) . . ?
C37 N9 C41 120.9(5) . . ?
C37 N9 H9 119.5 . . ?
C41 N9 H9 119.5 . . ?
C37 C38 C39 120.4(5) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
N1 C1 Fe1 179.3(5) . . ?
C51 N11 C47 120.7(5) . . ?
C51 N11 H11 119.6 . . ?
C47 N11 H11 119.6 . . ?
C27 C28 C29 120.3(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
O4 C44 C45 123.2(5) . . ?
O4 C44 C43 120.4(5) . . ?
C45 C44 C43 116.4(5) . . ?
N5 C15 C16 123.2(5) . . ?
N5 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
O3 C39 C38 121.3(5) . . ?
O3 C39 C40 122.3(5) . . ?
C38 C39 C40 116.4(5) . . ?
N5 C19 C18 123.6(5) . . ?
N5 C19 C23 116.3(4) . . ?
C18 C19 C23 120.1(5) . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
N3 C3 C4 123.3(6) . . ?
N3 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
N8 C32 C33 121.1(5) . . ?
N8 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
N2 C2 Fe1 177.7(5) . . ?
N4 C14 C13 121.9(5) . . ?
N4 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N7 C27 C28 121.0(5) . . ?
N7 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C42 N10 C46 121.5(5) . . ?
C42 N10 H10 119.2 . . ?
C46 N10 H10 119.2 . . ?
O5 C49 C48 121.8(5) . . ?
O5 C49 C50 122.3(5) . . ?
C48 C49 C50 115.9(5) . . ?
O1 C29 C30 121.4(5) . . ?
O1 C29 C28 121.9(5) . . ?
C30 C29 C28 116.7(5) . . ?
N7 C31 C30 120.3(5) . . ?
N7 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
N9 C37 C38 121.2(5) . . ?
N9 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C31 C30 C29 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C41 C40 C39 120.4(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
N9 C41 C40 120.7(5) . . ?
N9 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C42 C43 C44 120.6(5) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
N6 C23 C22 123.7(5) . . ?
N6 C23 C19 115.9(5) . . ?
C22 C23 C19 120.4(5) . . ?
N6 C26 C25 123.0(5) . . ?
N6 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C7 C6 C5 116.9(5) . . ?
C7 C6 C8 117.6(6) . . ?
C5 C6 C8 125.5(6) . . ?
N3 C7 C6 123.9(5) . . ?
N3 C7 C11 115.2(5) . . ?
C6 C7 C11 120.9(5) . . ?
C12 C13 C14 120.1(6) . . ?
C12 C13 H13 120 . . ?
C14 C13 H13 120 . . ?
C20 C21 C22 121.4(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C17 C18 C19 116.6(5) . . ?
C17 C18 C20 124.9(5) . . ?
C19 C18 C20 118.5(5) . . ?
C25 C24 C22 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C22 C24 H24 120.4 . . ?
N8 C36 C35 120.7(5) . . ?
N8 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C23 C22 C24 117.2(5) . . ?
C23 C22 C21 118.5(5) . . ?
C24 C22 C21 124.3(5) . . ?
C47 C48 C49 120.7(5) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C51 C50 C49 120.3(5) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C46 C45 C44 120.0(5) . . ?
C46 C45 H45 120 . . ?
C44 C45 H45 120 . . ?
N10 C42 C43 120.5(5) . . ?
N10 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
N10 C46 C45 121.0(5) . . ?
N10 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
N11 C51 C50 121.1(5) . . ?
N11 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C8 C9 C10 122.0(6) . . ?
C8 C9 H9A 119 . . ?
C10 C9 H9A 119 . . ?
N4 C11 C10 123.5(5) . . ?
N4 C11 C7 116.3(5) . . ?
C10 C11 C7 120.2(5) . . ?
C12 C10 C11 116.8(5) . . ?
C12 C10 C9 125.8(6) . . ?
C11 C10 C9 117.4(6) . . ?
C16 C17 C18 119.6(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C21 C20 C18 121.1(5) . . ?
C21 C20 H20 119.5 . . ?
C18 C20 H20 119.5 . . ?
F2A C1A F1A 106.6(5) . . ?
F2A C1A F3A 106.9(5) . . ?
F1A C1A F3A 108.1(5) . . ?
F2A C1A S1A 112.6(4) . . ?
F1A C1A S1A 111.7(4) . . ?
F3A C1A S1A 110.6(4) . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C13 C12 C10 119.7(5) . . ?
C13 C12 H12 120.1 . . ?
C10 C12 H12 120.1 . . ?
N11 C47 C48 121.3(5) . . ?
N11 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C9 C8 C6 122.0(6) . . ?
C9 C8 H8A 119 . . ?
C6 C8 H8A 119 . . ?
F4A C2A F5A 107.7(5) . . ?
F4A C2A F6A 107.4(5) . . ?
F5A C2A F6A 107.5(5) . . ?
F4A C2A S2A 111.9(4) . . ?
F5A C2A S2A 111.0(4) . . ?
F6A C2A S2A 111.1(4) . . ?
F7A C3A F8A 108.5(8) . . ?
F7A C3A F9A 108.5(7) . . ?
F8A C3A F9A 107.2(7) . . ?
F7A C3A S3A 113.1(6) . . ?
F8A C3A S3A 110.9(5) . . ?
F9A C3A S3A 108.4(7) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2375975'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;

_audit_creation_date             2023-03-16T10:37:59-00:00
_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         
'C102 H82 Dy2 Fe0.80 N22 O10 Ru1.20, 6(C F3 O3 S), 0.5(C2 O2), C'
_chemical_formula_sum            'C110 H82 Dy2 F18 Fe0.80 N22 O30 Ru1.20 S6'
_chemical_formula_weight         3217.3

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

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

_cell_length_a                   12.4917(17)
_cell_length_b                   14.753(2)
_cell_length_c                   19.084(3)
_cell_angle_alpha                69.179(4)
_cell_angle_beta                 83.711(4)
_cell_angle_gamma                71.745(4)
_cell_volume                     3121.8(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35906
_cell_measurement_theta_min      2.503
_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          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600

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

_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5792
_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  0.0648
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_number            35906
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.503
_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             11023
_reflns_number_gt                9155
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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)+(0.0538P)²+51.7480P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11023
_refine_ls_number_parameters     1099
_refine_ls_number_restraints     288
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.1751
_refine_ls_wR_factor_gt          0.1663
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.494
_refine_diff_density_min         -3.326
_refine_diff_density_rms         0.194

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
O O 0.0106 0.006 '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'
N N 0.0061 0.0033 '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'

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
Dy01 Dy 0.62596(3) 0.95138(3) 0.57703(2) 0.00893(13) Uani 1 1 d . . . . .
Fe1 Fe 0.79514(11) 0.80576(10) 0.85071(7) 0.0437(3) Uani 0.4 1 d . . P . .
Ru1 Ru 0.79514(11) 0.80576(10) 0.85071(7) 0.0437(3) Uani 0.6 1 d . . P . .
S1A S 0.9737(2) 0.2312(2) 0.73217(16) 0.0308(6) Uani 1 1 d . . . . .
S3A S 0.4643(3) 1.4464(2) 0.82003(18) 0.0394(7) Uani 1 1 d . . . . .
S2A S 0.7971(2) 0.4098(2) 0.4538(3) 0.0560(11) Uani 1 1 d . . . . .
O1 O 0.5177(5) 0.9097(5) 0.5022(4) 0.0225(15) Uani 1 1 d . . . . .
N6 N 0.6307(6) 0.8166(6) 0.8690(4) 0.0184(17) Uani 1 1 d . . . . .
N5 N 0.7448(6) 0.9437(6) 0.8587(4) 0.0179(17) Uani 1 1 d . . . . .
O2C O 0.9938(6) 0.1235(5) 0.7538(4) 0.0353(18) Uani 1 1 d . . . . .
O9C O 0.5323(7) 1.4599(6) 0.7521(5) 0.048(2) Uani 1 1 d . . . . .
N3 N 0.8123(6) 0.7382(6) 0.9623(4) 0.0177(17) Uani 1 1 d . . . . .
N4 N 0.8370(6) 0.6629(6) 0.8545(4) 0.0183(17) Uani 1 1 d . . . . .
N1 N 0.7643(6) 0.8941(7) 0.6810(5) 0.0246(19) Uani 1 1 d . . . . .
N2 N 1.0416(7) 0.8020(7) 0.8272(5) 0.027(2) Uani 1 1 d . . . . .
N7 N 0.6014(7) 0.6248(6) 0.4921(5) 0.031(2) Uani 1 1 d . . . . .
H7 H 0.61943 0.564501 0.49017 0.037 Uiso 1 1 calc R U . . .
F5A F 0.7199(7) 0.3729(6) 0.3491(6) 0.075(3) Uani 1 1 d . . . . .
O1C O 0.9317(8) 0.2777(7) 0.7868(5) 0.056(3) Uani 1 1 d . . . . .
O3C O 0.9200(8) 0.2865(6) 0.6609(5) 0.057(3) Uani 1 1 d . . . . .
F3A F 1.1816(7) 0.1881(8) 0.7703(6) 0.090(4) Uani 1 1 d . . . . .
F2A F 1.1577(8) 0.2196(8) 0.6546(6) 0.089(3) Uani 1 1 d . . . . .
C3 C 0.8054(8) 0.7781(7) 1.0156(5) 0.022(2) Uani 1 1 d . . . . .
H3 H 0.797644 0.846929 1.001883 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6336(8) 0.9729(7) 0.8767(5) 0.019(2) Uani 1 1 d . . . . .
O6C O 0.8519(6) 0.4823(7) 0.4536(7) 0.065(3) Uani 1 1 d . . . . .
O8C O 0.4434(7) 1.3486(6) 0.8491(6) 0.056(3) Uani 1 1 d . . . . .
O5C O 0.8627(8) 0.3047(6) 0.4802(7) 0.069(3) Uani 1 1 d . . . . .
F8A F 0.5873(10) 1.5257(7) 0.8674(5) 0.091(3) Uani 1 1 d . . . . .
F4A F 0.8704(8) 0.4207(7) 0.3184(6) 0.087(3) Uani 1 1 d . . . . .
C26 C 0.5761(8) 0.7513(8) 0.8736(5) 0.024(2) Uani 1 1 d . . . . .
H26 H 0.614881 0.692379 0.863333 0.029 Uiso 1 1 calc R U . . .
C1 C 0.7762(8) 0.8608(7) 0.7453(5) 0.020(2) Uani 1 1 d . . . . .
C29 C 0.5428(8) 0.8187(7) 0.4978(5) 0.022(2) Uani 1 1 d . . . . .
C23 C 0.5721(8) 0.9045(7) 0.8829(5) 0.018(2) Uani 1 1 d . . . . .
C4 C 0.8095(8) 0.7192(8) 1.0921(6) 0.026(2) Uani 1 1 d . . . . .
H4 H 0.803753 0.749631 1.128053 0.032 Uiso 1 1 calc R U . . .
C30 C 0.4790(8) 0.7520(7) 0.5352(6) 0.026(2) Uani 1 1 d . . . . .
H30 H 0.415374 0.773278 0.562178 0.031 Uiso 1 1 calc R U . . .
C15 C 0.8044(8) 1.0067(7) 0.8514(5) 0.021(2) Uani 1 1 d . . . . .
H15 H 0.879655 0.98898 0.837304 0.025 Uiso 1 1 calc R U . . .
C7 C 0.8268(7) 0.6367(7) 0.9840(5) 0.020(2) Uani 1 1 d . . . . .
O7C O 0.3691(8) 1.5314(6) 0.8175(6) 0.066(3) Uani 1 1 d . . . . .
C6 C 0.8332(8) 0.5725(8) 1.0599(6) 0.027(2) Uani 1 1 d . . . . .
C14 C 0.8617(8) 0.6263(8) 0.7978(6) 0.028(2) Uani 1 1 d . . . . .
H14 H 0.860228 0.671296 0.749005 0.033 Uiso 1 1 calc R U . . .
F6A F 0.7135(8) 0.5295(6) 0.3230(6) 0.081(3) Uani 1 1 d . . . . .
C2 C 0.9488(8) 0.8038(7) 0.8365(5) 0.019(2) Uani 1 1 d . . . . .
C28 C 0.6359(10) 0.7836(8) 0.4571(6) 0.031(3) Uani 1 1 d . . . . .
H28 H 0.679272 0.825942 0.430882 0.037 Uiso 1 1 calc R U . . .
C31 C 0.5100(9) 0.6568(7) 0.5321(7) 0.032(3) Uani 1 1 d . . . . .
H31 H 0.468012 0.612943 0.55767 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8896(9) 0.5223(9) 0.8100(7) 0.032(3) Uani 1 1 d . . . . .
H13 H 0.907729 0.498836 0.769682 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5802(8) 1.0637(8) 0.8907(5) 0.025(2) Uani 1 1 d . . . . .
C9 C 0.8723(9) 0.4269(9) 1.0195(7) 0.037(3) Uani 1 1 d . . . . .
H9 H 0.888652 0.357178 1.031341 0.045 Uiso 1 1 calc R U . . .
F1A F 1.1105(8) 0.3417(7) 0.6994(6) 0.085(3) Uani 1 1 d . . . . .
C20 C 0.4622(9) 1.0859(8) 0.9084(6) 0.031(3) Uani 1 1 d . . . . .
H20 H 0.425073 1.147313 0.915616 0.037 Uiso 1 1 calc R U . . .
C12 C 0.8900(8) 0.4551(8) 0.8814(7) 0.033(3) Uani 1 1 d . . . . .
H12 H 0.905306 0.386305 0.88925 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8676(8) 0.4897(8) 0.9427(6) 0.028(2) Uani 1 1 d . . . . .
C17 C 0.6469(9) 1.1275(7) 0.8834(6) 0.028(2) Uani 1 1 d . . . . .
H17 H 0.615516 1.188883 0.891695 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6641(10) 0.6867(8) 0.4555(6) 0.031(3) Uani 1 1 d . . . . .
H27 H 0.727199 0.663562 0.428808 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4607(8) 0.7671(8) 0.8936(6) 0.029(2) Uani 1 1 d . . . . .
H25 H 0.425134 0.719024 0.89685 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8435(7) 0.5951(7) 0.9256(6) 0.019(2) Uani 1 1 d . . . . .
C16 C 0.7580(10) 1.0993(8) 0.8640(6) 0.030(2) Uani 1 1 d . . . . .
H16 H 0.802462 1.14124 0.859307 0.036 Uiso 1 1 calc R U . . .
C8 C 0.8539(9) 0.4651(8) 1.0751(7) 0.037(3) Uani 1 1 d . . . . .
H8 H 0.854462 0.421859 1.124394 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4572(8) 0.9269(8) 0.9018(5) 0.026(2) Uani 1 1 d . . . . .
C5 C 0.8217(8) 0.6183(8) 1.1139(6) 0.030(2) Uani 1 1 d . . . . .
H5 H 0.822439 0.579982 1.164599 0.036 Uiso 1 1 calc R U . . .
F7A F 0.6488(10) 1.3649(7) 0.8984(7) 0.111(4) Uani 1 1 d . . . . .
F9A F 0.5020(14) 1.4324(9) 0.9544(6) 0.132(5) Uani 1 1 d . . . . .
C24 C 0.4032(8) 0.8524(8) 0.9079(5) 0.027(2) Uani 1 1 d . . . . .
H24 H 0.327849 0.862791 0.921915 0.032 Uiso 1 1 calc R U . . .
C2A C 0.7722(12) 0.4337(10) 0.3585(10) 0.065(5) Uani 1 1 d . . . . .
C3A C 0.5578(17) 1.4400(11) 0.8903(10) 0.070(5) Uani 1 1 d . . . . .
C1A C 1.1117(11) 0.2466(11) 0.7130(8) 0.048(3) Uani 1 1 d . . . . .
C21 C 0.4043(8) 1.0215(9) 0.9150(6) 0.031(3) Uani 1 1 d . . . . .
H21 H 0.328559 1.037582 0.928276 0.038 Uiso 1 1 calc R U . . .
O4C O 0.6823(7) 0.4312(6) 0.4824(6) 0.056(3) Uani 1 1 d . . . . .
N8 N 0.8415(7) 0.4966(7) 0.6307(5) 0.030(2) Uani 1 1 d D . . . .
H8A H 0.871438 0.438276 0.625576 0.036 Uiso 1 1 calc R U . A 1
N9 N 0.2314(7) 0.8456(7) 0.7575(5) 0.0243(19) Uani 1 1 d . . . . .
H9A H 0.174844 0.823743 0.776773 0.029 Uiso 1 1 calc R U . B 1
N10 N 0.5731(8) 1.2956(7) 0.6994(5) 0.034(2) Uani 1 1 d . . . . .
H10 H 0.554359 1.338346 0.722917 0.041 Uiso 1 1 calc R U . C 1
O1S O 1.0422(14) 0.0315(13) 0.9423(9) 0.046(4) Uani 0.5 1 d D U P D 1
C1S C 1.030(2) -0.0622(17) 0.9992(13) 0.047(6) Uani 0.5 1 d D U P D 1
N11A N 1.022(2) 1.056(2) 0.3762(14) 0.016(6) Uani 0.5 1 d . U P E 1
H11A H 1.075775 1.078559 0.3522 0.02 Uiso 0.5 1 calc R U P E 1
O2A O 0.6691(9) 0.7782(8) 0.6253(6) 0.011(2) Uani 0.5 1 d . U P F 1
O3A O 0.4912(9) 0.9589(8) 0.6633(7) 0.012(3) Uani 0.5 1 d . U P F 1
O4A O 0.6615(10) 1.0868(8) 0.5921(6) 0.011(2) Uani 0.5 1 d . . P F 1
O5A O 0.7673(10) 0.9452(9) 0.4937(7) 0.013(3) Uani 0.5 1 d . . P E 1
C43A C 0.5514(19) 1.1496(15) 0.6858(12) 0.008(4) Uani 0.5 1 d . U P F 1
H43A H 0.514111 1.100217 0.702376 0.01 Uiso 0.5 1 calc R U P F 1
C47A C 0.940(3) 1.111(2) 0.4093(17) 0.014(7) Uani 0.5 1 d . U P E 1
H47A H 0.940929 1.176107 0.404586 0.017 Uiso 0.5 1 calc R U P E 1
C51A C 1.016(2) 0.960(2) 0.3823(16) 0.013(6) Uani 0.5 1 d . U P E 1
H51A H 1.071429 0.921797 0.35863 0.016 Uiso 0.5 1 calc R U P E 1
C38A C 0.417(2) 0.820(2) 0.7048(14) 0.017(6) Uani 0.5 1 d . U P F 1
H38A H 0.482854 0.77773 0.691417 0.021 Uiso 0.5 1 calc R U P F 1
C48A C 0.854(2) 1.076(2) 0.4496(14) 0.014(6) Uani 0.5 1 d . U P E 1
H48A H 0.800247 1.11473 0.473241 0.017 Uiso 0.5 1 calc R U P E 1
C41A C 0.228(2) 0.936(2) 0.7479(15) 0.013(6) Uani 0.5 1 d . U P F 1
H41A H 0.163605 0.976506 0.76354 0.015 Uiso 0.5 1 calc R U P F 1
C32A C 0.889(2) 0.569(2) 0.5950(15) 0.022(7) Uani 0.5 1 d . U P F 1
H32A H 0.958255 0.55484 0.571266 0.026 Uiso 0.5 1 calc R U P F 1
C34A C 0.730(2) 0.6901(18) 0.6275(15) 0.010(5) Uani 0.5 1 d . U P F 1
C44A C 0.6364(16) 1.1493(14) 0.6284(10) 0.007(4) Uani 0.5 1 d . U P F 1
C49A C 0.850(2) 0.976(2) 0.4549(11) 0.010(4) Uani 0.5 1 d . U P E 1
C37A C 0.331(3) 0.780(2) 0.7357(15) 0.023(7) Uani 0.5 1 d . U P F 1
H37A H 0.336292 0.713127 0.742357 0.028 Uiso 0.5 1 calc R U P F 1
C36A C 0.7503(18) 0.5076(18) 0.6740(13) 0.019(5) Uani 0.5 1 d . U P F 1
H36A H 0.728093 0.451717 0.704763 0.023 Uiso 0.5 1 calc R U P F 1
C35A C 0.6906(16) 0.6037(16) 0.6719(11) 0.014(4) Uani 0.5 1 d . U P F 1
H35A H 0.624045 0.61406 0.698979 0.017 Uiso 0.5 1 calc R U P F 1
C50A C 0.935(2) 0.9206(18) 0.4207(13) 0.016(5) Uani 0.5 1 d . U P E 1
H50A H 0.936035 0.855751 0.4243 0.019 Uiso 0.5 1 calc R U P E 1
C33A C 0.835(2) 0.665(2) 0.5939(15) 0.031(6) Uani 0.5 1 d . U P F 1
H33A H 0.869268 0.715881 0.569959 0.037 Uiso 0.5 1 calc R U P F 1
C39A C 0.4118(19) 0.9215(17) 0.6922(10) 0.011(4) Uani 0.5 1 d . U P F 1
C42A C 0.529(2) 1.2254(18) 0.7142(13) 0.024(6) Uani 0.5 1 d . U P F 1
H42A H 0.471675 1.225629 0.749884 0.029 Uiso 0.5 1 calc R U P F 1
C40A C 0.310(2) 0.9784(17) 0.7170(11) 0.017(4) Uani 0.5 1 d . U P F 1
H40A H 0.300726 1.045623 0.711772 0.021 Uiso 0.5 1 calc R U P F 1
C46A C 0.6583(18) 1.3010(18) 0.6401(13) 0.023(5) Uani 0.5 1 d . U P F 1
H46A H 0.690675 1.35382 0.624247 0.028 Uiso 0.5 1 calc R U P F 1
C45A C 0.6887(14) 1.2275(13) 0.6091(10) 0.009(3) Uani 0.5 1 d . U P F 1
H45A H 0.746153 1.228093 0.573728 0.011 Uiso 0.5 1 calc R U P F 1
O2S O 1.1562(15) -0.1757(15) 0.9406(10) 0.058(5) Uani 0.5 1 d D U P G 2
C2S C 1.0794(15) -0.1500(16) 0.9946(10) 0.024(4) Uani 0.5 1 d D U P G 2
O2B O 0.7552(12) 0.8064(10) 0.5710(9) 0.031(3) Uani 0.5 1 d . . P F 2
O3B O 0.5304(11) 0.8547(10) 0.6618(8) 0.026(3) Uani 0.5 1 d . . P F 2
O4B O 0.5560(12) 1.0656(11) 0.6384(8) 0.030(3) Uani 0.5 1 d . . P F 2
O5B O 0.7380(11) 1.0268(12) 0.4950(8) 0.030(4) Uani 0.5 1 d . . P F 2
C34B C 0.785(2) 0.7072(17) 0.5927(12) 0.022(5) Uani 0.5 1 d D U P F 2
C33B C 0.879(2) 0.6543(16) 0.5655(14) 0.029(5) Uani 0.5 1 d D U P F 2
H33B H 0.927149 0.689095 0.534847 0.035 Uiso 0.5 1 calc R U P F 2
C35B C 0.7155(18) 0.655(2) 0.6427(13) 0.013(6) Uani 0.5 1 d D U P F 2
H35B H 0.654198 0.688795 0.665603 0.016 Uiso 0.5 1 calc R U P F 2
C32B C 0.907(2) 0.5507(17) 0.5814(16) 0.032(9) Uani 0.5 1 d D U P F 2
H32B H 0.969126 0.517686 0.558978 0.038 Uiso 0.5 1 calc R U P F 2
C36B C 0.7420(16) 0.552(2) 0.6566(14) 0.026(6) Uani 0.5 1 d D U P F 2
H36B H 0.691581 0.517669 0.684124 0.031 Uiso 0.5 1 calc R U P F 2
C38B C 0.403(2) 0.765(2) 0.7207(13) 0.030(5) Uani 0.5 1 d . U P F 2
H38B H 0.454339 0.705003 0.718641 0.036 Uiso 0.5 1 calc R U P F 2
C39B C 0.4309(19) 0.855(2) 0.6901(14) 0.017(6) Uani 0.5 1 d . U P F 2
C40B C 0.352(3) 0.9453(19) 0.6971(13) 0.026(5) Uani 0.5 1 d . U P F 2
H40B H 0.371202 1.00564 0.67942 0.031 Uiso 0.5 1 calc R U P F 2
C37B C 0.302(3) 0.765(3) 0.7534(18) 0.036(9) Uani 0.5 1 d . U P F 2
H37B H 0.283986 0.704401 0.773308 0.043 Uiso 0.5 1 calc R U P F 2
C41B C 0.250(3) 0.945(3) 0.7288(18) 0.029(9) Uani 0.5 1 d . U P F 2
H41B H 0.196502 1.003457 0.732175 0.034 Uiso 0.5 1 calc R U P F 2
C49B C 0.8298(15) 1.026(2) 0.4563(10) 0.011(4) Uani 0.5 1 d . U P F 2
C50B C 0.893(3) 0.944(2) 0.4334(16) 0.026(6) Uani 0.5 1 d . U P F 2
H50B H 0.868163 0.887023 0.445828 0.031 Uiso 0.5 1 calc R U P F 2
C47B C 0.973(3) 1.105(3) 0.399(2) 0.026(9) Uani 0.5 1 d . U P F 2
H47B H 1.001561 1.159652 0.387054 0.032 Uiso 0.5 1 calc R U P F 2
C48B C 0.875(3) 1.108(2) 0.4369(15) 0.020(6) Uani 0.5 1 d . U P F 2
H48B H 0.836797 1.164536 0.450453 0.024 Uiso 0.5 1 calc R U P F 2
N11B N 1.029(2) 1.026(2) 0.3770(16) 0.017(7) Uani 0.5 1 d . U P F 2
H11B H 1.09081 1.027031 0.352164 0.021 Uiso 0.5 1 calc R U P F 2
C51B C 0.990(4) 0.945(3) 0.394(2) 0.038(12) Uani 0.5 1 d . U P F 2
H51B H 1.029862 0.890208 0.378366 0.045 Uiso 0.5 1 calc R U P F 2
C43B C 0.479(2) 1.1734(15) 0.7074(12) 0.030(5) Uani 0.5 1 d . . P F 2
H43B H 0.419159 1.145489 0.723138 0.036 Uiso 0.5 1 calc R U P F 2
C45B C 0.656(2) 1.1796(19) 0.6392(13) 0.029(5) Uani 0.5 1 d . U P F 2
H45B H 0.714006 1.157146 0.608998 0.035 Uiso 0.5 1 calc R U P F 2
C44B C 0.567(2) 1.1350(16) 0.6605(13) 0.020(5) Uani 0.5 1 d . U P F 2
C42B C 0.484(2) 1.2490(19) 0.7276(14) 0.028(6) Uani 0.5 1 d . U P F 2
H42B H 0.429857 1.272198 0.759893 0.034 Uiso 0.5 1 calc R U P F 2
C46B C 0.654(2) 1.257(2) 0.6642(16) 0.040(7) Uani 0.5 1 d . U P F 2
H46B H 0.71658 1.281215 0.654456 0.047 Uiso 0.5 1 calc R U P F 2



#----------------------------------------------------------------------------#
#                   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
Dy01 O5B 2.215(13) . ?
Dy01 O3A 2.227(11) . ?
Dy01 O5A 2.246(11) . ?
Dy01 O3B 2.253(14) . ?
Dy01 O2B 2.272(13) . ?
Dy01 O4B 2.287(14) . ?
Dy01 O2A 2.289(11) . ?
Dy01 O4A 2.294(11) . ?
Dy01 O1 2.407(6) 2_676 ?
Dy01 O1 2.411(6) . ?
Dy01 N1 2.507(8) . ?
Fe1 C1 1.893(10) . ?
Fe1 C2 1.901(10) . ?
Fe1 N4 1.982(8) . ?
Fe1 N5 1.989(8) . ?
Fe1 N3 2.007(8) . ?
Fe1 N6 2.011(7) . ?
S1A O1C 1.413(9) . ?
S1A O3C 1.425(9) . ?
S1A O2C 1.436(8) . ?
S1A C1A 1.791(13) . ?
S3A O7C 1.423(9) . ?
S3A O8C 1.447(9) . ?
S3A O9C 1.457(8) . ?
S3A C3A 1.833(17) . ?
S2A O6C 1.437(8) . ?
S2A O5C 1.439(9) . ?
S2A O4C 1.457(9) . ?
S2A C2A 1.768(19) . ?
O1 C29 1.310(11) . ?
N6 C26 1.319(12) . ?
N6 C23 1.377(12) . ?
N5 C15 1.326(12) . ?
N5 C19 1.363(12) . ?
N3 C3 1.327(12) . ?
N3 C7 1.362(12) . ?
N4 C14 1.340(12) . ?
N4 C11 1.363(12) . ?
N1 C1 1.155(12) . ?
N2 C2 1.148(12) . ?
N7 C27 1.346(15) . ?
N7 C31 1.354(15) . ?
F5A C2A 1.331(15) . ?
F3A C1A 1.330(16) . ?
F2A C1A 1.326(14) . ?
C3 C4 1.406(14) . ?
C19 C18 1.402(14) . ?
C19 C23 1.415(13) . ?
F8A C3A 1.337(16) . ?
F4A C2A 1.371(18) . ?
C26 C25 1.418(14) . ?
C29 C28 1.392(15) . ?
C29 C30 1.407(14) . ?
C23 C22 1.404(13) . ?
C4 C5 1.358(15) . ?
C30 C31 1.357(14) . ?
C15 C16 1.402(14) . ?
C7 C6 1.416(14) . ?
C7 C11 1.418(14) . ?
C6 C5 1.393(15) . ?
C6 C8 1.448(15) . ?
C14 C13 1.400(15) . ?
F6A C2A 1.332(15) . ?
C28 C27 1.371(14) . ?
C13 C12 1.370(16) . ?
C18 C17 1.404(15) . ?
C18 C20 1.436(14) . ?
C9 C8 1.336(17) . ?
C9 C10 1.424(16) . ?
F1A C1A 1.328(15) . ?
C20 C21 1.330(16) . ?
C12 C10 1.405(15) . ?
C10 C11 1.409(14) . ?
C17 C16 1.368(15) . ?
C25 C24 1.344(15) . ?
C22 C24 1.426(15) . ?
C22 C21 1.443(15) . ?
F7A C3A 1.293(19) . ?
F9A C3A 1.33(2) . ?
N8 C32A 1.33(3) . ?
N8 C36A 1.33(2) . ?
N8 C32B 1.376(18) . ?
N8 C36B 1.403(17) . ?
N9 C37B 1.26(3) . ?
N9 C41A 1.27(3) . ?
N9 C37A 1.44(3) . ?
N9 C41B 1.46(4) . ?
N10 C46B 1.25(3) . ?
N10 C42A 1.26(3) . ?
N10 C42B 1.45(3) . ?
N10 C46A 1.46(3) . ?
O1S C1S 1.464(17) . ?
O1S C1S 1.47(3) 2_757 ?
C1S C1S 1.76(5) 2_757 ?
N11A C47A 1.35(4) . ?
N11A C51A 1.40(4) . ?
O2A C34A 1.27(2) . ?
O3A C39A 1.27(2) . ?
O4A C44A 1.29(2) . ?
O5A C49A 1.31(2) . ?
C43A C42A 1.35(3) . ?
C43A C44A 1.44(3) . ?
C47A C48A 1.38(4) . ?
C51A C50A 1.35(4) . ?
C38A C37A 1.36(4) . ?
C38A C39A 1.42(3) . ?
C48A C49A 1.46(3) . ?
C41A C40A 1.34(4) . ?
C32A C33A 1.36(4) . ?
C34A C33A 1.39(4) . ?
C34A C35A 1.46(3) . ?
C44A C45A 1.42(2) . ?
C49A C50A 1.38(3) . ?
C36A C35A 1.37(3) . ?
C39A C40A 1.42(3) . ?
C46A C45A 1.35(3) . ?
O2S C2S 1.400(17) . ?
O2B C34B 1.31(3) . ?
O3B C39B 1.30(3) . ?
O4B C44B 1.29(3) . ?
O5B C49B 1.29(2) . ?
C34B C33B 1.36(3) . ?
C34B C35B 1.404(18) . ?
C33B C32B 1.382(19) . ?
C35B C36B 1.39(4) . ?
C38B C37B 1.35(4) . ?
C38B C39B 1.38(3) . ?
C39B C40B 1.42(4) . ?
C40B C41B 1.35(5) . ?
C49B C50B 1.41(3) . ?
C49B C48B 1.41(3) . ?
C50B C51B 1.36(5) . ?
C47B N11B 1.34(5) . ?
C47B C48B 1.35(4) . ?
N11B C51B 1.35(5) . ?
C43B C42B 1.32(3) . ?
C43B C44B 1.45(3) . ?
C45B C46B 1.38(4) . ?
C45B C44B 1.41(4) . ?

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
O3A Dy01 O5A 177.1(4) . . ?
O5B Dy01 O3B 172.2(5) . . ?
O5B Dy01 O2B 83.9(6) . . ?
O3B Dy01 O2B 88.4(5) . . ?
O5B Dy01 O4B 100.1(6) . . ?
O3B Dy01 O4B 86.0(5) . . ?
O2B Dy01 O4B 148.9(5) . . ?
O3A Dy01 O2A 88.2(4) . . ?
O5A Dy01 O2A 92.4(4) . . ?
O3A Dy01 O4A 88.7(4) . . ?
O5A Dy01 O4A 89.1(4) . . ?
O2A Dy01 O4A 142.4(4) . . ?
O3A Dy01 O1 82.3(3) . 2_676 ?
O5A Dy01 O1 99.1(4) . 2_676 ?
O2A Dy01 O1 137.2(3) . 2_676 ?
O4A Dy01 O1 79.3(3) . 2_676 ?
O5B Dy01 O1 104.0(4) . . ?
O3A Dy01 O1 92.8(3) . . ?
O5A Dy01 O1 90.1(3) . . ?
O3B Dy01 O1 75.8(4) . . ?
O2B Dy01 O1 82.0(4) . . ?
O4B Dy01 O1 125.7(4) . . ?
O2A Dy01 O1 75.5(3) . . ?
O4A Dy01 O1 142.0(3) . . ?
O1 Dy01 O1 63.4(2) 2_676 . ?
O5B Dy01 N1 91.4(4) . . ?
O3A Dy01 N1 86.9(4) . . ?
O5A Dy01 N1 90.5(4) . . ?
O3B Dy01 N1 85.4(4) . . ?
O2B Dy01 N1 73.3(4) . . ?
O4B Dy01 N1 75.8(4) . . ?
O2A Dy01 N1 73.7(3) . . ?
O4A Dy01 N1 68.7(3) . . ?
O1 Dy01 N1 146.4(2) 2_676 . ?
O1 Dy01 N1 149.3(2) . . ?
C1 Fe1 C2 88.6(4) . . ?
C1 Fe1 N4 94.3(4) . . ?
C2 Fe1 N4 90.3(3) . . ?
C1 Fe1 N5 91.4(4) . . ?
C2 Fe1 N5 93.4(4) . . ?
N4 Fe1 N5 173.2(3) . . ?
C1 Fe1 N3 175.6(4) . . ?
C2 Fe1 N3 93.4(3) . . ?
N4 Fe1 N3 81.8(3) . . ?
N5 Fe1 N3 92.3(3) . . ?
C1 Fe1 N6 92.9(4) . . ?
C2 Fe1 N6 175.6(4) . . ?
N4 Fe1 N6 93.7(3) . . ?
N5 Fe1 N6 82.3(3) . . ?
N3 Fe1 N6 85.4(3) . . ?
O1C S1A O3C 113.7(6) . . ?
O1C S1A O2C 118.2(5) . . ?
O3C S1A O2C 113.3(5) . . ?
O1C S1A C1A 103.3(6) . . ?
O3C S1A C1A 101.9(7) . . ?
O2C S1A C1A 103.7(6) . . ?
O7C S3A O8C 115.5(6) . . ?
O7C S3A O9C 114.3(6) . . ?
O8C S3A O9C 113.4(5) . . ?
O7C S3A C3A 104.7(7) . . ?
O8C S3A C3A 103.5(6) . . ?
O9C S3A C3A 103.5(7) . . ?
O6C S2A O5C 116.6(5) . . ?
O6C S2A O4C 112.8(5) . . ?
O5C S2A O4C 115.0(6) . . ?
O6C S2A C2A 105.6(7) . . ?
O5C S2A C2A 103.4(7) . . ?
O4C S2A C2A 101.0(7) . . ?
C29 O1 Dy01 120.6(5) . 2_676 ?
C29 O1 Dy01 122.4(5) . . ?
Dy01 O1 Dy01 116.6(2) 2_676 . ?
C26 N6 C23 118.3(8) . . ?
C26 N6 Fe1 129.9(7) . . ?
C23 N6 Fe1 111.6(6) . . ?
C15 N5 C19 117.8(8) . . ?
C15 N5 Fe1 129.2(7) . . ?
C19 N5 Fe1 113.0(6) . . ?
C3 N3 C7 117.7(8) . . ?
C3 N3 Fe1 130.1(7) . . ?
C7 N3 Fe1 112.1(6) . . ?
C14 N4 C11 117.9(8) . . ?
C14 N4 Fe1 128.9(7) . . ?
C11 N4 Fe1 113.2(6) . . ?
C1 N1 Dy01 144.3(7) . . ?
C27 N7 C31 120.4(9) . . ?
N3 C3 C4 121.9(9) . . ?
N5 C19 C18 123.7(9) . . ?
N5 C19 C23 116.3(8) . . ?
C18 C19 C23 119.9(9) . . ?
N6 C26 C25 122.7(10) . . ?
N1 C1 Fe1 179.7(9) . . ?
O1 C29 C28 120.8(10) . . ?
O1 C29 C30 121.8(9) . . ?
C28 C29 C30 117.4(9) . . ?
N6 C23 C22 122.6(9) . . ?
N6 C23 C19 116.5(8) . . ?
C22 C23 C19 120.9(9) . . ?
C5 C4 C3 120.5(10) . . ?
C31 C30 C29 120.3(10) . . ?
N5 C15 C16 122.3(9) . . ?
N3 C7 C6 123.4(9) . . ?
N3 C7 C11 116.2(8) . . ?
C6 C7 C11 120.3(9) . . ?
C5 C6 C7 116.8(10) . . ?
C5 C6 C8 125.5(10) . . ?
C7 C6 C8 117.7(10) . . ?
N4 C14 C13 121.9(10) . . ?
N2 C2 Fe1 179.2(9) . . ?
C27 C28 C29 120.3(11) . . ?
N7 C31 C30 120.9(11) . . ?
C12 C13 C14 119.9(10) . . ?
C19 C18 C17 116.5(9) . . ?
C19 C18 C20 118.2(10) . . ?
C17 C18 C20 125.3(10) . . ?
C8 C9 C10 122.1(11) . . ?
C21 C20 C18 122.1(10) . . ?
C13 C12 C10 120.2(10) . . ?
C12 C10 C11 116.1(10) . . ?
C12 C10 C9 125.5(10) . . ?
C11 C10 C9 118.4(10) . . ?
C16 C17 C18 119.9(10) . . ?
N7 C27 C28 120.7(10) . . ?
C24 C25 C26 119.3(10) . . ?
N4 C11 C10 123.9(9) . . ?
N4 C11 C7 115.8(8) . . ?
C10 C11 C7 120.3(9) . . ?
C17 C16 C15 119.6(10) . . ?
C9 C8 C6 121.2(11) . . ?
C23 C22 C24 116.7(9) . . ?
C23 C22 C21 117.9(10) . . ?
C24 C22 C21 125.4(9) . . ?
C4 C5 C6 119.6(10) . . ?
C25 C24 C22 120.4(9) . . ?
F5A C2A F6A 108.5(11) . . ?
F5A C2A F4A 106.2(13) . . ?
F6A C2A F4A 103.7(13) . . ?
F5A C2A S2A 113.1(12) . . ?
F6A C2A S2A 112.7(12) . . ?
F4A C2A S2A 112.0(10) . . ?
F7A C3A F9A 111.4(15) . . ?
F7A C3A F8A 108.0(16) . . ?
F9A C3A F8A 108.9(13) . . ?
F7A C3A S3A 111.1(11) . . ?
F9A C3A S3A 108.6(14) . . ?
F8A C3A S3A 108.8(11) . . ?
F2A C1A F1A 108.5(12) . . ?
F2A C1A F3A 106.1(11) . . ?
F1A C1A F3A 107.1(11) . . ?
F2A C1A S1A 111.2(9) . . ?
F1A C1A S1A 112.0(9) . . ?
F3A C1A S1A 111.6(10) . . ?
C20 C21 C22 121.0(9) . . ?
C32A N8 C36A 124.5(18) . . ?
C32B N8 C36B 117.4(17) . . ?
C41A N9 C37A 119.1(18) . . ?
C37B N9 C41B 124(2) . . ?
C46B N10 C42B 120.6(18) . . ?
C42A N10 C46A 116.6(16) . . ?
C1S O1S C1S 74.0(19) . 2_757 ?
O1S C1S O1S 106.0(19) . 2_757 ?
O1S C1S C1S 53.1(12) . 2_757 ?
O1S C1S C1S 53.0(14) 2_757 2_757 ?
C47A N11A C51A 118(3) . . ?
C34A O2A Dy01 151.3(15) . . ?
C39A O3A Dy01 141.1(12) . . ?
C44A O4A Dy01 145.9(12) . . ?
C49A O5A Dy01 153.5(15) . . ?
C42A C43A C44A 116.5(19) . . ?
N11A C47A C48A 122(3) . . ?
C50A C51A N11A 123(3) . . ?
C37A C38A C39A 123(2) . . ?
C47A C48A C49A 119(2) . . ?
N9 C41A C40A 125(2) . . ?
N8 C32A C33A 119(2) . . ?
O2A C34A C33A 127(3) . . ?
O2A C34A C35A 118(2) . . ?
C33A C34A C35A 115(2) . . ?
O4A C44A C45A 119.7(16) . . ?
O4A C44A C43A 123.8(19) . . ?
C45A C44A C43A 116.4(17) . . ?
O5A C49A C50A 125(3) . . ?
O5A C49A C48A 117(3) . . ?
C50A C49A C48A 118(2) . . ?
C38A C37A N9 118(2) . . ?
N8 C36A C35A 118(2) . . ?
C36A C35A C34A 120.6(19) . . ?
C51A C50A C49A 120(2) . . ?
C32A C33A C34A 122(2) . . ?
O3A C39A C38A 123(2) . . ?
O3A C39A C40A 122(2) . . ?
C38A C39A C40A 114(2) . . ?
N10 C42A C43A 129(2) . . ?
C41A C40A C39A 121(2) . . ?
C45A C46A N10 118(2) . . ?
C46A C45A C44A 122.5(19) . . ?
C34B O2B Dy01 147.6(15) . . ?
C39B O3B Dy01 143.0(16) . . ?
C44B O4B Dy01 150.1(15) . . ?
C49B O5B Dy01 152.6(17) . . ?
O2B C34B C33B 121(2) . . ?
O2B C34B C35B 119(2) . . ?
C33B C34B C35B 120(2) . . ?
C34B C33B C32B 123(2) . . ?
C36B C35B C34B 117(2) . . ?
N8 C32B C33B 120(2) . . ?
C35B C36B N8 123(2) . . ?
C37B C38B C39B 120(3) . . ?
O3B C39B C38B 120(3) . . ?
O3B C39B C40B 122(3) . . ?
C38B C39B C40B 118(2) . . ?
C41B C40B C39B 121(3) . . ?
N9 C37B C38B 121(3) . . ?
C40B C41B N9 114(3) . . ?
O5B C49B C50B 124(3) . . ?
O5B C49B C48B 120(3) . . ?
C50B C49B C48B 116(2) . . ?
C51B C50B C49B 122(3) . . ?
N11B C47B C48B 122(4) . . ?
C47B C48B C49B 120(3) . . ?
C47B N11B C51B 121(3) . . ?
N11B C51B C50B 119(3) . . ?
C42B C43B C44B 119(3) . . ?
C46B C45B C44B 119(2) . . ?
O4B C44B C45B 125(2) . . ?
O4B C44B C43B 117(2) . . ?
C45B C44B C43B 118(2) . . ?
C43B C42B N10 120(2) . . ?
N10 C46B C45B 123(2) . . ?



# END of CIF
