# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 2320627'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-02-25 downloaded from the CCDC.
;

_audit_creation_date             2023-02-13T10:24:28-00:00
_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 Fe2 N22 O10, 6(C F3 O3 S)'
_chemical_formula_sum            'C108 H82 Dy2 F18 Fe2 N22 O28 S6'
_chemical_formula_weight         3107.02

#----------------------------------------------------------------------------#
#                   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                   12.6470(16)
_cell_length_b                   14.848(2)
_cell_length_c                   18.720(2)
_cell_angle_alpha                66.965(4)
_cell_angle_beta                 82.140(4)
_cell_angle_gamma                71.166(4)
_cell_volume                     3061.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37526
_cell_measurement_theta_min      2.301
_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          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1550

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

_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6488
_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  0.0293
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_number            37526
_diffrn_reflns_limit_h_min       -15
_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         2.301
_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             10802
_reflns_number_gt                9858
_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)+(0.0240P)²+3.9495P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10802
_refine_ls_number_parameters     910
_refine_ls_number_restraints     39
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.073

#----------------------------------------------------------------------------#
#                   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'
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 0.62433(2) 0.45232(2) 0.57773(2) 0.01306(4) Uani 1 1 d . . . . .
Fe1 Fe 0.79125(3) 0.30665(3) 0.85738(2) 0.01592(9) Uani 1 1 d . . . . .
S3A S 0.78974(6) -0.10189(5) 0.47143(4) 0.01938(15) Uani 1 1 d . . . . .
S1A S 0.46727(7) 0.94706(6) 0.82071(5) 0.02619(17) Uani 1 1 d . . . . .
O5 O 0.73603(15) 0.53217(14) 0.49067(11) 0.0195(4) Uani 1 1 d . . . . .
O4 O 0.55804(16) 0.56465(14) 0.63999(12) 0.0211(4) Uani 1 1 d . . . . .
O2 O 0.75728(15) 0.30584(14) 0.57586(12) 0.0197(4) Uani 1 1 d . . . . .
O3 O 0.52978(15) 0.35444(15) 0.66585(12) 0.0226(5) Uani 1 1 d . . . . .
F7A F 0.72104(17) -0.13420(15) 0.36055(12) 0.0396(5) Uani 1 1 d . . . . .
O9A O 0.84718(17) -0.20908(15) 0.50420(12) 0.0268(5) Uani 1 1 d . . . . .
O8A O 0.67338(16) -0.07305(15) 0.49543(13) 0.0247(5) Uani 1 1 d . . . . .
O7A O 0.84918(16) -0.03339(16) 0.47009(13) 0.0272(5) Uani 1 1 d . . . . .
O1 O 0.53310(15) 0.41273(14) 0.49459(12) 0.0210(4) Uani 1 1 d . . . . .
F9A F 0.72413(18) 0.02077(15) 0.33025(12) 0.0460(5) Uani 1 1 d . . . . .
F8 F 0.87736(17) -0.09933(17) 0.33504(12) 0.0467(5) Uani 1 1 d . . . . .
N3 N 0.83483(19) 0.16562(17) 0.85975(14) 0.0184(5) Uani 1 1 d . . . . .
N4 N 0.81130(18) 0.23244(18) 0.97213(14) 0.0190(5) Uani 1 1 d . . . . .
N5 N 0.62879(19) 0.31616(18) 0.87619(13) 0.0197(5) Uani 1 1 d . . . . .
O3A O 0.44652(19) 0.84939(16) 0.85954(14) 0.0346(5) Uani 1 1 d . . . . .
N1 N 0.75875(19) 0.40397(17) 0.68188(14) 0.0180(5) Uani 1 1 d . . . . .
N8 N 0.83755(19) -0.00208(18) 0.63912(15) 0.0225(5) Uani 1 1 d . . . . .
H8 H 0.853395 -0.066976 0.650654 0.027 Uiso 1 1 calc R U . . .
N10 N 0.5790(2) 0.79089(19) 0.70177(15) 0.0287(6) Uani 1 1 d . . . . .
H10 H 0.582238 0.840164 0.713874 0.034 Uiso 1 1 calc R U . . .
N7 N 0.6033(2) 0.12512(18) 0.49588(16) 0.0283(6) Uani 1 1 d . . . . .
H7 H 0.618979 0.063773 0.49696 0.034 Uiso 1 1 calc R U . . .
N6 N 0.73956(19) 0.44235(18) 0.86600(13) 0.0197(5) Uani 1 1 d . . . . .
O2A O 0.5365(2) 0.95483(19) 0.75196(15) 0.0420(6) Uani 1 1 d . . . . .
N9 N 0.22326(19) 0.35711(19) 0.76371(14) 0.0227(5) Uani 1 1 d . . . . .
H9 H 0.1586 0.35715 0.785123 0.027 Uiso 1 1 calc R U . . .
C35 C 0.7145(2) 0.1506(2) 0.64879(17) 0.0193(6) Uani 1 1 d . . . . .
H35 H 0.649604 0.18334 0.669591 0.023 Uiso 1 1 calc R U . . .
N2 N 1.0312(2) 0.31554(19) 0.82935(16) 0.0277(6) Uani 1 1 d . . . . .
N11 N 1.0303(2) 0.5320(2) 0.37370(15) 0.0276(6) Uani 1 1 d . . . . .
H11 H 1.092467 0.532556 0.348603 0.033 Uiso 1 1 calc R U . . .
C28 C 0.6496(2) 0.2788(2) 0.45552(18) 0.0216(6) Uani 1 1 d . . . . .
H28 H 0.697218 0.317676 0.428445 0.026 Uiso 1 1 calc R U . . .
C34 C 0.7839(2) 0.2084(2) 0.59831(17) 0.0178(6) Uani 1 1 d . . . . .
C1 C 0.7712(2) 0.3668(2) 0.74846(17) 0.0168(6) Uani 1 1 d . . . . .
C39 C 0.4319(2) 0.3560(2) 0.69620(16) 0.0182(6) Uani 1 1 d . . . . .
C36 C 0.7423(2) 0.0475(2) 0.66691(17) 0.0210(6) Uani 1 1 d . . . . .
H36 H 0.695101 0.010983 0.698788 0.025 Uiso 1 1 calc R U . . .
C44 C 0.5676(2) 0.6338(2) 0.66097(16) 0.0188(6) Uani 1 1 d . . . . .
C2 C 0.9414(2) 0.3096(2) 0.84079(16) 0.0182(6) Uani 1 1 d . . . . .
C27 C 0.6717(3) 0.1815(2) 0.45762(18) 0.0254(7) Uani 1 1 d . . . . .
H27 H 0.734758 0.154179 0.432232 0.031 Uiso 1 1 calc R U . . .
C19 C 0.5678(2) 0.4048(2) 0.88708(16) 0.0208(6) Uani 1 1 d . . . . .
O1A O 0.3738(2) 1.03480(18) 0.81208(17) 0.0515(7) Uani 1 1 d . . . . .
C43 C 0.4811(2) 0.6793(2) 0.70416(17) 0.0219(6) Uani 1 1 d . . . . .
H43 H 0.418813 0.6556 0.720105 0.026 Uiso 1 1 calc R U . . .
C38 C 0.3955(2) 0.2676(2) 0.72391(18) 0.0220(6) Uani 1 1 d . . . . .
H38 H 0.442451 0.206975 0.71981 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4844(2) 0.2588(2) 0.53275(19) 0.0241(7) Uani 1 1 d . . . . .
H30 H 0.420051 0.28397 0.558118 0.029 Uiso 1 1 calc R U . . .
C49 C 0.8292(2) 0.5311(2) 0.45366(16) 0.0163(6) Uani 1 1 d . . . . .
C31 C 0.5108(2) 0.1621(2) 0.5327(2) 0.0276(7) Uani 1 1 d . . . . .
H31 H 0.464299 0.121517 0.558378 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8372(2) 0.0615(2) 1.07169(18) 0.0258(7) Uani 1 1 d . . . . .
C11 C 0.8286(2) 0.1291(2) 0.99466(17) 0.0201(6) Uani 1 1 d . . . . .
C40 C 0.3554(2) 0.4459(2) 0.70467(17) 0.0198(6) Uani 1 1 d . . . . .
H40 H 0.375209 0.506225 0.687321 0.024 Uiso 1 1 calc R U . . .
C48 C 0.8770(2) 0.6114(2) 0.43653(17) 0.0232(6) Uani 1 1 d . . . . .
H48 H 0.840458 0.665979 0.452282 0.028 Uiso 1 1 calc R U . . .
C33 C 0.8851(2) 0.1515(2) 0.57287(17) 0.0197(6) Uani 1 1 d . . . . .
H33 H 0.935486 0.184893 0.542007 0.024 Uiso 1 1 calc R U . . .
C50 C 0.8907(2) 0.4507(2) 0.42772(17) 0.0228(6) Uani 1 1 d . . . . .
H50 H 0.863205 0.395854 0.437589 0.027 Uiso 1 1 calc R U . . .
C23 C 0.6277(2) 0.4731(2) 0.88171(16) 0.0199(6) Uani 1 1 d . . . . .
C3 C 0.8590(3) 0.1326(2) 0.80099(19) 0.0269(7) Uani 1 1 d . . . . .
H3 H 0.855443 0.180498 0.750543 0.032 Uiso 1 1 calc R U . . .
F3A F 0.5894(3) 1.03558(19) 0.85613(16) 0.0867(10) Uani 1 1 d . . . . .
C42 C 0.4883(3) 0.7572(2) 0.72247(18) 0.0270(7) Uani 1 1 d . . . . .
H42 H 0.430066 0.787478 0.749556 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8057(2) 0.2675(2) 1.02823(17) 0.0247(7) Uani 1 1 d . . . . .
H14 H 0.796324 0.336951 1.014423 0.03 Uiso 1 1 calc R U . . .
C7 C 0.8432(2) 0.0928(2) 0.93325(17) 0.0200(6) Uani 1 1 d . . . . .
C41 C 0.2534(2) 0.4434(2) 0.73815(17) 0.0214(6) Uani 1 1 d . . . . .
H41 H 0.203809 0.502309 0.743398 0.026 Uiso 1 1 calc R U . . .
C37 C 0.2922(2) 0.2705(2) 0.75651(18) 0.0237(7) Uani 1 1 d . . . . .
H37 H 0.268888 0.212046 0.774056 0.028 Uiso 1 1 calc R U . . .
C15 C 0.5752(2) 0.2503(2) 0.88192(17) 0.0249(7) Uani 1 1 d . . . . .
H15 H 0.615055 0.190416 0.873738 0.03 Uiso 1 1 calc R U . . .
C8 C 0.8760(2) -0.0804(2) 1.0286(2) 0.0322(8) Uani 1 1 d . . . . .
H8A H 0.891656 -0.150321 1.040387 0.039 Uiso 1 1 calc R U . . .
C32 C 0.9083(2) 0.0486(2) 0.59349(18) 0.0220(6) Uani 1 1 d . . . . .
H32 H 0.974187 0.012537 0.575828 0.026 Uiso 1 1 calc R U . . .
C29 C 0.5549(2) 0.3201(2) 0.49428(18) 0.0211(6) Uani 1 1 d . . . . .
C26 C 0.7981(3) 0.5057(2) 0.86004(18) 0.0257(7) Uani 1 1 d . . . . .
H26 H 0.874032 0.48708 0.848403 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8895(3) 0.0285(2) 0.8124(2) 0.0318(8) Uani 1 1 d . . . . .
H4 H 0.907754 0.008584 0.769854 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4525(2) 0.4288(2) 0.90340(17) 0.0254(7) Uani 1 1 d . . . . .
C22 C 0.5728(3) 0.5659(2) 0.89244(17) 0.0255(7) Uani 1 1 d . . . . .
C51 C 0.9889(3) 0.4530(2) 0.38875(18) 0.0281(7) Uani 1 1 d . . . . .
H51 H 1.028158 0.39976 0.372186 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4607(3) 0.2672(3) 0.89983(18) 0.0304(7) Uani 1 1 d . . . . .
H16 H 0.426441 0.218351 0.904542 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8699(2) -0.0126(2) 0.94884(19) 0.0248(7) Uani 1 1 d . . . . .
C46 C 0.6648(3) 0.7487(2) 0.66244(18) 0.0298(7) Uani 1 1 d . . . . .
H46 H 0.727193 0.772462 0.649607 0.036 Uiso 1 1 calc R U . . .
C24 C 0.6379(3) 0.6291(2) 0.88708(18) 0.0308(8) Uani 1 1 d . . . . .
H24 H 0.605528 0.690569 0.894628 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3999(3) 0.3557(3) 0.91031(18) 0.0322(8) Uani 1 1 d . . . . .
H17 H 0.324001 0.36754 0.921979 0.039 Uiso 1 1 calc R U . . .
C45 C 0.6614(2) 0.6718(2) 0.64123(18) 0.0246(7) Uani 1 1 d . . . . .
H45 H 0.720939 0.643962 0.613621 0.03 Uiso 1 1 calc R U . . .
C13 C 0.8131(3) 0.2055(3) 1.10662(19) 0.0317(8) Uani 1 1 d . . . . .
H13 H 0.80854 0.233612 1.143888 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4557(3) 0.5899(3) 0.90770(18) 0.0320(8) Uani 1 1 d . . . . .
H21 H 0.417973 0.651286 0.914269 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8927(3) -0.0438(2) 0.8854(2) 0.0320(8) Uani 1 1 d . . . . .
H5 H 0.909683 -0.112626 0.892841 0.038 Uiso 1 1 calc R U . . .
C12 C 0.8271(3) 0.1030(3) 1.12864(19) 0.0338(8) Uani 1 1 d . . . . .
H12 H 0.829843 0.061324 1.180972 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7499(3) 0.5989(2) 0.87056(19) 0.0297(7) Uani 1 1 d . . . . .
H25 H 0.79386 0.640386 0.866347 0.036 Uiso 1 1 calc R U . . .
C47 C 0.9758(3) 0.6095(2) 0.39734(19) 0.0283(7) Uani 1 1 d . . . . .
H47 H 1.006097 0.662807 0.386691 0.034 Uiso 1 1 calc R U . . .
C9 C 0.8599(3) -0.0459(3) 1.0866(2) 0.0338(8) Uani 1 1 d . . . . .
H9A H 0.863461 -0.09219 1.137683 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3985(3) 0.5252(3) 0.91278(18) 0.0330(8) Uani 1 1 d . . . . .
H20 H 0.321954 0.543176 0.922607 0.04 Uiso 1 1 calc R U . . .
F2A F 0.5029(5) 0.9485(3) 0.95277(16) 0.1401(19) Uani 1 1 d . . . . .
F1A F 0.6476(3) 0.8709(2) 0.9021(2) 0.1264(17) Uani 1 1 d . . . . .
C1A C 0.5574(5) 0.9499(3) 0.8864(3) 0.0684(15) Uani 1 1 d . . . . .
C3A C 0.7774(3) -0.0774(2) 0.36900(19) 0.0297(7) Uani 1 1 d . . . . .
O6A O 0.9706(7) -0.2579(5) 0.8217(3) 0.0644(19) Uani 0.8 1 d . . P A 1
C2A C 1.1050(4) -0.2521(3) 0.7063(3) 0.0303(10) Uani 0.8 1 d D U P A 1
S2A S 0.97865(9) -0.28269(7) 0.75459(7) 0.0265(2) Uani 0.8 1 d D U P A 1
O4A O 0.8939(5) -0.2163(6) 0.6971(5) 0.0453(15) Uani 0.8 1 d . . P A 1
F4A F 1.19440(19) -0.31144(19) 0.74876(18) 0.0495(7) Uani 0.8 1 d D . P A 1
F6A F 1.1200(3) -0.2624(3) 0.6378(2) 0.0668(11) Uani 0.8 1 d . . P A 1
O5A O 1.0022(3) -0.3879(3) 0.7650(2) 0.0360(9) Uani 0.8 1 d . . P A 1
F5A F 1.1002(3) -0.1557(3) 0.6942(2) 0.0460(10) Uani 0.8 1 d . . P A 1
S2B S 1.0411(5) -0.2538(3) 0.7167(3) 0.0344(11) Uani 0.2 1 d D . P B 2
F4B F 1.1408(9) -0.3779(9) 0.8449(8) 0.066(4) Uani 0.2 1 d D . P B 2
F5B F 1.0090(11) -0.4176(9) 0.8138(10) 0.051(4) Uani 0.2 1 d D . P B 2
C2B C 1.0378(12) -0.3398(11) 0.8164(8) 0.046(5) Uani 0.2 1 d D . P B 2
F6B F 0.968(2) -0.2928(17) 0.8572(11) 0.068(6) Uani 0.2 1 d D . P B 2
O5B O 0.9288(14) -0.222(3) 0.693(2) 0.041(7) Uani 0.2 1 d D U P B 2
O6B O 1.1201(13) -0.3115(12) 0.6757(9) 0.046(4) Uani 0.2 1 d D U P B 2
O4B O 1.0735(15) -0.1728(13) 0.7232(11) 0.040(5) Uani 0.2 1 d D U P B 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 2.229(2) . ?
Dy1 O5 2.2354(19) . ?
Dy1 O4 2.2791(19) . ?
Dy1 O2 2.2893(18) . ?
Dy1 O1 2.3967(18) . ?
Dy1 O1 2.4188(18) 2_666 ?
Dy1 N1 2.496(2) . ?
Fe1 C2 1.893(3) . ?
Fe1 C1 1.895(3) . ?
Fe1 N3 1.970(2) . ?
Fe1 N6 1.972(2) . ?
Fe1 N4 2.002(2) . ?
Fe1 N5 2.005(2) . ?
S3A O9A 1.431(2) . ?
S3A O7A 1.438(2) . ?
S3A O8A 1.454(2) . ?
S3A C3A 1.826(3) . ?
S1A O1A 1.419(2) . ?
S1A O3A 1.438(2) . ?
S1A O2A 1.441(2) . ?
S1A C1A 1.807(4) . ?
O5 C49 1.282(3) . ?
O4 C44 1.277(3) . ?
O2 C34 1.277(3) . ?
O3 C39 1.286(3) . ?
F7A C3A 1.329(4) . ?
O1 C29 1.314(3) . ?
F9A C3A 1.333(4) . ?
F8 C3A 1.336(4) . ?
N3 C3 1.333(4) . ?
N3 C7 1.370(4) . ?
N4 C14 1.328(4) . ?
N4 C11 1.372(4) . ?
N5 C15 1.324(4) . ?
N5 C19 1.371(4) . ?
N1 C1 1.158(4) . ?
N8 C36 1.349(4) . ?
N8 C32 1.349(4) . ?
N8 H8 0.86 . ?
N10 C46 1.347(4) . ?
N10 C42 1.347(4) . ?
N10 H10 0.86 . ?
N7 C27 1.337(4) . ?
N7 C31 1.345(4) . ?
N7 H7 0.86 . ?
N6 C26 1.338(4) . ?
N6 C23 1.367(4) . ?
N9 C41 1.342(4) . ?
N9 C37 1.345(4) . ?
N9 H9 0.86 . ?
C35 C36 1.364(4) . ?
C35 C34 1.423(4) . ?
C35 H35 0.93 . ?
N2 C2 1.153(4) . ?
N11 C47 1.341(4) . ?
N11 C51 1.351(4) . ?
N11 H11 0.86 . ?
C28 C27 1.366(4) . ?
C28 C29 1.405(4) . ?
C28 H28 0.93 . ?
C34 C33 1.425(4) . ?
C39 C38 1.414(4) . ?
C39 C40 1.426(4) . ?
C36 H36 0.93 . ?
C44 C45 1.418(4) . ?
C44 C43 1.420(4) . ?
C27 H27 0.93 . ?
C19 C18 1.405(4) . ?
C19 C23 1.417(4) . ?
C43 C42 1.361(4) . ?
C43 H43 0.93 . ?
C38 C37 1.358(4) . ?
C38 H38 0.93 . ?
C30 C31 1.364(4) . ?
C30 C29 1.407(4) . ?
C30 H30 0.93 . ?
C49 C48 1.415(4) . ?
C49 C50 1.420(4) . ?
C31 H31 0.93 . ?
C10 C11 1.392(4) . ?
C10 C12 1.399(5) . ?
C10 C9 1.444(5) . ?
C11 C7 1.418(4) . ?
C40 C41 1.360(4) . ?
C40 H40 0.93 . ?
C48 C47 1.357(4) . ?
C48 H48 0.93 . ?
C33 C32 1.360(4) . ?
C33 H33 0.93 . ?
C50 C51 1.355(4) . ?
C50 H50 0.93 . ?
C23 C22 1.408(4) . ?
C3 C4 1.401(4) . ?
C3 H3 0.93 . ?
F3A C1A 1.345(5) . ?
C42 H42 0.93 . ?
C14 C13 1.391(4) . ?
C14 H14 0.93 . ?
C7 C6 1.406(4) . ?
C41 H41 0.93 . ?
C37 H37 0.93 . ?
C15 C16 1.404(4) . ?
C15 H15 0.93 . ?
C8 C9 1.338(5) . ?
C8 C6 1.434(5) . ?
C8 H8A 0.93 . ?
C32 H32 0.93 . ?
C26 C25 1.400(4) . ?
C26 H26 0.93 . ?
C4 C5 1.364(5) . ?
C4 H4 0.93 . ?
C18 C17 1.403(5) . ?
C18 C20 1.441(4) . ?
C22 C24 1.404(5) . ?
C22 C21 1.424(4) . ?
C51 H51 0.93 . ?
C16 C17 1.366(5) . ?
C16 H16 0.93 . ?
C6 C5 1.400(5) . ?
C46 C45 1.363(4) . ?
C46 H46 0.93 . ?
C24 C25 1.372(5) . ?
C24 H24 0.93 . ?
C17 H17 0.93 . ?
C45 H45 0.93 . ?
C13 C12 1.368(5) . ?
C13 H13 0.93 . ?
C21 C20 1.346(5) . ?
C21 H21 0.93 . ?
C5 H5 0.93 . ?
C12 H12 0.93 . ?
C25 H25 0.93 . ?
C47 H47 0.93 . ?
C9 H9A 0.93 . ?
C20 H20 0.93 . ?
F2A C1A 1.332(6) . ?
F1A C1A 1.312(6) . ?
O6A S2A 1.423(6) . ?
C2A F4A 1.319(5) . ?
C2A F6A 1.332(6) . ?
C2A F5A 1.341(6) . ?
C2A S2A 1.824(5) . ?
S2A O5A 1.429(4) . ?
S2A O4A 1.442(7) . ?
S2B O5B 1.417(16) . ?
S2B O6B 1.440(12) . ?
S2B O4B 1.442(15) . ?
S2B C2B 1.806(14) . ?
F4B C2B 1.334(15) . ?
F5B C2B 1.338(15) . ?
C2B F6B 1.301(17) . ?

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 172.80(7) . . ?
O3 Dy1 O4 86.79(7) . . ?
O5 Dy1 O4 98.78(7) . . ?
O3 Dy1 O2 88.38(7) . . ?
O5 Dy1 O2 84.45(7) . . ?
O4 Dy1 O2 146.02(7) . . ?
O3 Dy1 O1 79.93(7) . . ?
O5 Dy1 O1 99.57(7) . . ?
O4 Dy1 O1 130.93(6) . . ?
O2 Dy1 O1 80.94(6) . . ?
O3 Dy1 O1 98.19(7) . 2_666 ?
O5 Dy1 O1 87.91(7) . 2_666 ?
O4 Dy1 O1 72.18(7) . 2_666 ?
O2 Dy1 O1 141.77(7) . 2_666 ?
O1 Dy1 O1 63.50(7) . 2_666 ?
O3 Dy1 N1 87.95(8) . . ?
O5 Dy1 N1 89.42(7) . . ?
O4 Dy1 N1 72.06(7) . . ?
O2 Dy1 N1 74.17(7) . . ?
O1 Dy1 N1 152.58(7) . . ?
O1 Dy1 N1 143.27(7) 2_666 . ?
C2 Fe1 C1 88.83(12) . . ?
C2 Fe1 N3 91.40(10) . . ?
C1 Fe1 N3 93.68(11) . . ?
C2 Fe1 N6 92.31(11) . . ?
C1 Fe1 N6 91.40(10) . . ?
N3 Fe1 N6 173.77(10) . . ?
C2 Fe1 N4 92.84(11) . . ?
C1 Fe1 N4 175.27(11) . . ?
N3 Fe1 N4 81.85(10) . . ?
N6 Fe1 N4 92.96(10) . . ?
C2 Fe1 N5 174.62(11) . . ?
C1 Fe1 N5 91.58(10) . . ?
N3 Fe1 N5 93.93(10) . . ?
N6 Fe1 N5 82.32(10) . . ?
N4 Fe1 N5 87.17(9) . . ?
O9A S3A O7A 116.41(13) . . ?
O9A S3A O8A 114.84(13) . . ?
O7A S3A O8A 113.55(12) . . ?
O9A S3A C3A 103.82(13) . . ?
O7A S3A C3A 103.80(14) . . ?
O8A S3A C3A 101.98(14) . . ?
O1A S1A O3A 116.24(15) . . ?
O1A S1A O2A 113.87(16) . . ?
O3A S1A O2A 114.39(14) . . ?
O1A S1A C1A 104.2(2) . . ?
O3A S1A C1A 103.79(17) . . ?
O2A S1A C1A 102.1(2) . . ?
C49 O5 Dy1 151.24(17) . . ?
C44 O4 Dy1 151.36(19) . . ?
C34 O2 Dy1 146.31(19) . . ?
C39 O3 Dy1 142.49(18) . . ?
C29 O1 Dy1 123.52(16) . . ?
C29 O1 Dy1 119.38(16) . 2_666 ?
Dy1 O1 Dy1 116.50(7) . 2_666 ?
C3 N3 C7 117.1(3) . . ?
C3 N3 Fe1 129.3(2) . . ?
C7 N3 Fe1 113.57(19) . . ?
C14 N4 C11 116.6(3) . . ?
C14 N4 Fe1 130.7(2) . . ?
C11 N4 Fe1 112.61(19) . . ?
C15 N5 C19 117.6(2) . . ?
C15 N5 Fe1 130.3(2) . . ?
C19 N5 Fe1 112.06(19) . . ?
C1 N1 Dy1 143.2(2) . . ?
C36 N8 C32 121.0(2) . . ?
C36 N8 H8 119.5 . . ?
C32 N8 H8 119.5 . . ?
C46 N10 C42 121.1(3) . . ?
C46 N10 H10 119.4 . . ?
C42 N10 H10 119.4 . . ?
C27 N7 C31 121.5(3) . . ?
C27 N7 H7 119.2 . . ?
C31 N7 H7 119.2 . . ?
C26 N6 C23 117.0(2) . . ?
C26 N6 Fe1 129.4(2) . . ?
C23 N6 Fe1 113.57(19) . . ?
C41 N9 C37 121.3(2) . . ?
C41 N9 H9 119.4 . . ?
C37 N9 H9 119.4 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C47 N11 C51 120.9(3) . . ?
C47 N11 H11 119.5 . . ?
C51 N11 H11 119.5 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120 . . ?
C29 C28 H28 120 . . ?
O2 C34 C35 122.6(3) . . ?
O2 C34 C33 121.3(3) . . ?
C35 C34 C33 116.1(2) . . ?
N1 C1 Fe1 179.7(3) . . ?
O3 C39 C38 121.3(2) . . ?
O3 C39 C40 122.1(3) . . ?
C38 C39 C40 116.6(3) . . ?
N8 C36 C35 120.7(3) . . ?
N8 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
O4 C44 C45 123.1(3) . . ?
O4 C44 C43 120.7(3) . . ?
C45 C44 C43 116.2(3) . . ?
N2 C2 Fe1 177.3(3) . . ?
N7 C27 C28 120.6(3) . . ?
N7 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
N5 C19 C18 123.4(3) . . ?
N5 C19 C23 116.3(2) . . ?
C18 C19 C23 120.3(3) . . ?
C42 C43 C44 120.6(3) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
O5 C49 C48 121.1(2) . . ?
O5 C49 C50 122.8(3) . . ?
C48 C49 C50 116.1(3) . . ?
N7 C31 C30 120.6(3) . . ?
N7 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C11 C10 C12 117.1(3) . . ?
C11 C10 C9 117.8(3) . . ?
C12 C10 C9 125.0(3) . . ?
N4 C11 C10 123.9(3) . . ?
N4 C11 C7 115.3(3) . . ?
C10 C11 C7 120.7(3) . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120 . . ?
C39 C40 H40 120 . . ?
C47 C48 C49 120.6(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C51 C50 C49 120.7(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
N6 C23 C22 123.6(3) . . ?
N6 C23 C19 115.7(2) . . ?
C22 C23 C19 120.6(3) . . ?
N3 C3 C4 122.5(3) . . ?
N3 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
N10 C42 C43 120.7(3) . . ?
N10 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
N4 C14 C13 123.2(3) . . ?
N4 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
N3 C7 C6 123.4(3) . . ?
N3 C7 C11 115.9(3) . . ?
C6 C7 C11 120.6(3) . . ?
N9 C41 C40 121.0(3) . . ?
N9 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
N9 C37 C38 120.8(3) . . ?
N9 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
N5 C15 C16 122.7(3) . . ?
N5 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C9 C8 C6 121.8(3) . . ?
C9 C8 H8A 119.1 . . ?
C6 C8 H8A 119.1 . . ?
N8 C32 C33 121.1(3) . . ?
N8 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
O1 C29 C28 121.2(3) . . ?
O1 C29 C30 121.3(3) . . ?
C28 C29 C30 117.6(3) . . ?
N6 C26 C25 122.8(3) . . ?
N6 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C17 C18 C19 116.9(3) . . ?
C17 C18 C20 125.4(3) . . ?
C19 C18 C20 117.7(3) . . ?
C24 C22 C23 117.4(3) . . ?
C24 C22 C21 124.2(3) . . ?
C23 C22 C21 118.4(3) . . ?
N11 C51 C50 120.7(3) . . ?
N11 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C5 C6 C7 117.5(3) . . ?
C5 C6 C8 124.9(3) . . ?
C7 C6 C8 117.5(3) . . ?
N10 C46 C45 120.8(3) . . ?
N10 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C25 C24 C22 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
C22 C24 H24 120.4 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C20 C21 C22 121.1(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C13 C12 C10 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C10 C12 H12 120.3 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120 . . ?
C26 C25 H25 120 . . ?
N11 C47 C48 121.1(3) . . ?
N11 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C21 C20 C18 121.9(3) . . ?
C21 C20 H20 119.1 . . ?
C18 C20 H20 119.1 . . ?
F1A C1A F2A 108.3(4) . . ?
F1A C1A F3A 108.0(5) . . ?
F2A C1A F3A 107.9(4) . . ?
F1A C1A S1A 111.6(3) . . ?
F2A C1A S1A 109.8(4) . . ?
F3A C1A S1A 111.1(3) . . ?
F7A C3A F9A 108.2(3) . . ?
F7A C3A F8 107.4(3) . . ?
F9A C3A F8 107.5(3) . . ?
F7A C3A S3A 111.0(2) . . ?
F9A C3A S3A 110.9(2) . . ?
F8 C3A S3A 111.7(2) . . ?
F4A C2A F6A 108.7(4) . . ?
F4A C2A F5A 106.0(4) . . ?
F6A C2A F5A 107.9(4) . . ?
F4A C2A S2A 111.6(3) . . ?
F6A C2A S2A 110.8(3) . . ?
F5A C2A S2A 111.5(3) . . ?
O6A S2A O5A 118.3(3) . . ?
O6A S2A O4A 115.3(5) . . ?
O5A S2A O4A 112.1(4) . . ?
O6A S2A C2A 102.8(4) . . ?
O5A S2A C2A 102.8(2) . . ?
O4A S2A C2A 102.8(3) . . ?
O5B S2B O6B 114.6(16) . . ?
O5B S2B O4B 112.6(16) . . ?
O6B S2B O4B 114.7(12) . . ?
O5B S2B C2B 103.3(15) . . ?
O6B S2B C2B 107.0(9) . . ?
O4B S2B C2B 103.1(9) . . ?
F6B C2B F4B 111.6(18) . . ?
F6B C2B F5B 112.3(18) . . ?
F4B C2B F5B 107.3(13) . . ?
F6B C2B S2B 110.6(13) . . ?
F4B C2B S2B 109.0(11) . . ?
F5B C2B S2B 105.7(11) . . ?



# 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 2320630'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-02-25 downloaded from the CCDC.
;

_audit_creation_date             2022-09-30T13:21:39-00:00
_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 Fe2 N22 O10, 6(C F3 O3 S), C3 O'
_chemical_formula_sum            'C111 H82 Dy2 F18 Fe2 N22 O29 S6'
_chemical_formula_weight         3159.05

#----------------------------------------------------------------------------#
#                   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                   12.6685(6)
_cell_length_b                   14.8474(8)
_cell_length_c                   18.8366(12)
_cell_angle_alpha                66.8230(10)
_cell_angle_beta                 84.052(2)
_cell_angle_gamma                71.4140(10)
_cell_volume                     3086.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    40057
_cell_measurement_theta_min      2.353
_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          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.7
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576

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

_exptl_absorpt_coefficient_mu    1.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5998
_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  0.0388
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_number            40057
_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         2.353
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_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             10908
_reflns_number_gt                9611
_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)+(0.0272P)²+11.5958P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10908
_refine_ls_number_parameters     874
_refine_ls_number_restraints     42
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.119
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.111

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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'
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
Dy1 Dy 0.37713(2) 0.47023(2) 0.57708(2) 0.01342(7) Uani 1 1 d . . . . .
Fe1 Fe 0.21337(5) 0.33862(5) 0.85544(4) 0.02089(15) Uani 1 1 d . . . . .
S2A S 0.20980(9) 1.12883(9) 0.47033(7) 0.0230(3) Uani 1 1 d . . . . .
S3A S 0.53781(11) -0.26571(10) 0.81815(8) 0.0321(3) Uani 1 1 d . . . . .
S1A S 0.02481(11) 1.02803(11) 0.75140(8) 0.0349(3) Uani 1 1 d . . . . .
O2 O 0.2443(3) 0.6186(2) 0.57327(19) 0.0257(7) Uani 1 1 d . . . . .
O5 O 0.2650(2) 0.4765(2) 0.49055(18) 0.0225(7) Uani 1 1 d . . . . .
O4 O 0.4429(3) 0.2964(2) 0.63899(19) 0.0243(7) Uani 1 1 d . . . . .
F5A F 0.2742(3) 1.2733(2) 0.35966(18) 0.0419(8) Uani 1 1 d . . . . .
O3 O 0.4729(3) 0.4795(2) 0.66527(19) 0.0253(7) Uani 1 1 d . . . . .
O1 O 0.4686(2) 0.5922(2) 0.49555(18) 0.0200(7) Uani 1 1 d . . . . .
O6A O 0.1522(3) 1.2030(2) 0.5029(2) 0.0314(8) Uani 1 1 d . . . . .
O5A O 0.3264(3) 1.0776(2) 0.4940(2) 0.0280(8) Uani 1 1 d . . . . .
O4A O 0.1518(3) 1.0605(2) 0.4691(2) 0.0315(8) Uani 1 1 d . . . . .
F6A F 0.2732(3) 1.1474(3) 0.32967(19) 0.0491(9) Uani 1 1 d . . . . .
F4A F 0.1188(3) 1.2606(3) 0.33455(19) 0.0506(9) Uani 1 1 d . . . . .
C33 C 0.2867(4) 0.7003(4) 0.6476(3) 0.0238(10) Uani 1 1 d . . . . .
H33 H 0.351236 0.646574 0.668752 0.029 Uiso 1 1 calc R U . . .
N1 N 0.2439(3) 0.4181(3) 0.6805(2) 0.0197(8) Uani 1 1 d . . . . .
N7 N 0.4001(3) 0.8773(3) 0.4977(2) 0.0277(10) Uani 1 1 d . . . . .
H7 H 0.385025 0.937475 0.498896 0.033 Uiso 1 1 calc R U . . .
O8A O 0.5596(3) -0.2071(3) 0.8569(2) 0.0405(9) Uani 1 1 d . . . . .
N5 N 0.3750(3) 0.3098(3) 0.8763(2) 0.0250(9) Uani 1 1 d . . . . .
O1A O 0.0012(3) 1.1213(3) 0.7647(3) 0.0484(11) Uani 1 1 d . . . . .
O7A O 0.4660(3) -0.2051(3) 0.7505(2) 0.0487(11) Uani 1 1 d . . . . .
N9 N 0.7790(3) 0.3785(3) 0.7654(2) 0.0267(9) Uani 1 1 d . . . . .
H9 H 0.843538 0.357559 0.787132 0.032 Uiso 1 1 calc R U . . .
N8 N 0.1644(3) 0.8625(3) 0.6374(2) 0.0253(9) Uani 1 1 d . . . . .
H8 H 0.148882 0.915868 0.648967 0.03 Uiso 1 1 calc R U . . .
N3 N 0.1700(3) 0.4754(3) 0.8609(2) 0.0259(9) Uani 1 1 d . . . . .
N10 N 0.4243(4) 0.0089(3) 0.6997(2) 0.0330(10) Uani 1 1 d . . . . .
H10 H 0.422128 -0.052551 0.711257 0.04 Uiso 1 1 calc R U . . .
N6 N 0.2654(3) 0.1957(3) 0.8617(2) 0.0243(9) Uani 1 1 d . . . . .
C34 C 0.2178(4) 0.6935(3) 0.5965(3) 0.0214(10) Uani 1 1 d . . . . .
N4 N 0.1920(3) 0.2950(3) 0.9697(2) 0.0240(9) Uani 1 1 d . . . . .
N2 N -0.0265(4) 0.3579(4) 0.8266(3) 0.0358(11) Uani 1 1 d . . . . .
N11 N -0.0303(3) 0.5875(4) 0.3742(2) 0.0331(10) Uani 1 1 d . . . . .
H11 H -0.092415 0.610351 0.349124 0.04 Uiso 1 1 calc R U . . .
F3A F -0.1897(3) 1.0602(3) 0.7481(3) 0.0676(12) Uani 1 1 d . . . . .
F1A F -0.1184(4) 1.1268(3) 0.6377(3) 0.0866(15) Uani 1 1 d . . . . .
C44 C 0.4340(4) 0.2058(3) 0.6599(3) 0.0223(10) Uani 1 1 d . . . . .
O9A O 0.6316(3) -0.3430(3) 0.8083(3) 0.0524(11) Uani 1 1 d . . . . .
C49 C 0.1710(4) 0.5133(4) 0.4533(2) 0.0197(10) Uani 1 1 d . . . . .
C31 C 0.3309(4) 0.8596(3) 0.4587(3) 0.0246(10) Uani 1 1 d . . . . .
H31 H 0.267893 0.912178 0.433163 0.03 Uiso 1 1 calc R U . . .
O2A O 0.1068(3) 1.0196(3) 0.6948(3) 0.0508(12) Uani 1 1 d . . . . .
C30 C 0.3531(4) 0.7648(3) 0.4564(3) 0.0225(10) Uani 1 1 d . . . . .
H30 H 0.305768 0.753192 0.428621 0.027 Uiso 1 1 calc R U . . .
F2A F -0.0968(3) 0.9622(3) 0.6915(3) 0.0688(12) Uani 1 1 d . . . . .
C32 C 0.2593(4) 0.7847(4) 0.6660(3) 0.0262(11) Uani 1 1 d . . . . .
H32 H 0.306329 0.788902 0.698544 0.031 Uiso 1 1 calc R U . . .
C2 C 0.0632(4) 0.3525(4) 0.8377(3) 0.0254(11) Uani 1 1 d . . . . .
C28 C 0.5175(4) 0.7076(4) 0.5351(3) 0.0230(10) Uani 1 1 d . . . . .
H28 H 0.581435 0.657021 0.561152 0.028 Uiso 1 1 calc R U . . .
C39 C 0.5706(4) 0.4467(3) 0.6973(3) 0.0218(10) Uani 1 1 d . . . . .
C1 C 0.2339(4) 0.3889(4) 0.7469(3) 0.0219(10) Uani 1 1 d . . . . .
C48 C 0.1091(4) 0.6186(4) 0.4258(3) 0.0292(11) Uani 1 1 d . . . . .
H48 H 0.136247 0.664918 0.43424 0.035 Uiso 1 1 calc R U . . .
C35 C 0.1174(4) 0.7754(3) 0.5705(3) 0.0229(10) Uani 1 1 d . . . . .
H35 H 0.067151 0.772889 0.539145 0.027 Uiso 1 1 calc R U . . .
C38 C 0.6075(4) 0.5077(4) 0.7242(3) 0.0248(10) Uani 1 1 d . . . . .
H38 H 0.561024 0.572637 0.719315 0.03 Uiso 1 1 calc R U . . .
F7A F 0.4183(4) -0.3907(3) 0.8532(3) 0.0905(16) Uani 1 1 d . . . . .
C37 C 0.7104(4) 0.4723(4) 0.7570(3) 0.0285(11) Uani 1 1 d . . . . .
H37 H 0.734029 0.513733 0.77412 0.034 Uiso 1 1 calc R U . . .
C36 C 0.0941(4) 0.8576(4) 0.5913(3) 0.0243(10) Uani 1 1 d . . . . .
H36 H 0.028453 0.911217 0.573199 0.029 Uiso 1 1 calc R U . . .
C40 C 0.6461(4) 0.3490(4) 0.7062(3) 0.0257(11) Uani 1 1 d . . . . .
H40 H 0.625856 0.306324 0.688511 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3768(4) 0.1488(4) 0.8799(3) 0.0258(11) Uani 1 1 d . . . . .
C29 C 0.4473(4) 0.6843(3) 0.4959(3) 0.0193(10) Uani 1 1 d . . . . .
C50 C 0.1230(4) 0.4483(4) 0.4384(3) 0.0288(11) Uani 1 1 d . . . . .
H50 H 0.159742 0.378036 0.455372 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1488(4) 0.5675(4) 0.8033(3) 0.0350(12) Uani 1 1 d . . . . .
H3 H 0.153939 0.571065 0.752728 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4918(4) 0.8034(4) 0.5349(3) 0.0278(11) Uani 1 1 d . . . . .
H27 H 0.538506 0.81815 0.560942 0.033 Uiso 1 1 calc R U . . .
C41 C 0.7486(4) 0.3169(4) 0.7406(3) 0.0274(11) Uani 1 1 d . . . . .
H41 H 0.797321 0.252266 0.746788 0.033 Uiso 1 1 calc R U . . .
C45 C 0.5199(4) 0.1185(4) 0.7031(3) 0.0261(11) Uani 1 1 d . . . . .
H45 H 0.58183 0.126801 0.719292 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4360(4) 0.2107(4) 0.8876(3) 0.0255(11) Uani 1 1 d . . . . .
C15 C 0.4281(4) 0.3701(4) 0.8830(3) 0.0314(12) Uani 1 1 d . . . . .
H15 H 0.388237 0.438039 0.874884 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1189(5) 0.6591(4) 0.8163(4) 0.0432(15) Uani 1 1 d . . . . .
H4 H 0.103157 0.722058 0.77467 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1951(4) 0.2034(4) 1.0232(3) 0.0301(11) Uani 1 1 d . . . . .
H14 H 0.205251 0.149145 1.007655 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1727(4) 0.3746(4) 0.9941(3) 0.0253(11) Uani 1 1 d . . . . .
C42 C 0.3383(5) 0.0891(4) 0.6600(3) 0.0352(13) Uani 1 1 d . . . . .
H42 H 0.276484 0.077539 0.646797 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3408(4) 0.1883(4) 0.6388(3) 0.0295(11) Uani 1 1 d . . . . .
H43 H 0.281431 0.243532 0.610806 0.035 Uiso 1 1 calc R U . . .
O3A O 0.0334(4) 0.9354(4) 0.8190(3) 0.0776(16) Uani 1 1 d . . . . .
C22 C 0.4320(4) 0.0455(4) 0.8903(3) 0.0311(12) Uani 1 1 d . . . . .
C46 C 0.5135(5) 0.0228(4) 0.7215(3) 0.0331(12) Uani 1 1 d . . . . .
H46 H 0.571434 -0.034006 0.749564 0.04 Uiso 1 1 calc R U . . .
C24 C 0.3686(5) -0.0119(4) 0.8821(3) 0.0361(13) Uani 1 1 d . . . . .
H24 H 0.401067 -0.080793 0.889722 0.043 Uiso 1 1 calc R U . . .
C51 C 0.0245(4) 0.4873(4) 0.3998(3) 0.0339(12) Uani 1 1 d . . . . .
H51 H -0.006001 0.443324 0.390901 0.041 Uiso 1 1 calc R U . . .
C47 C 0.0098(4) 0.6534(4) 0.3869(3) 0.0376(13) Uani 1 1 d . . . . .
H47 H -0.030146 0.722954 0.369181 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1607(4) 0.3629(4) 1.0716(3) 0.0326(12) Uani 1 1 d . . . . .
F9A F 0.3629(5) -0.2759(5) 0.9027(4) 0.116(2) Uani 1 1 d . . . . .
C25 C 0.2572(5) 0.0359(4) 0.8627(3) 0.0351(12) Uani 1 1 d . . . . .
H25 H 0.213944 -0.000744 0.856409 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1323(4) 0.5610(4) 0.9522(3) 0.0334(12) Uani 1 1 d . . . . .
C7 C 0.1597(4) 0.4729(4) 0.9340(3) 0.0262(11) Uani 1 1 d . . . . .
C17 C 0.6038(4) 0.2356(5) 0.9134(3) 0.0387(14) Uani 1 1 d . . . . .
H17 H 0.679322 0.211917 0.926297 0.046 Uiso 1 1 calc R U . . .
C26 C 0.2085(4) 0.1395(4) 0.8522(3) 0.0299(11) Uani 1 1 d . . . . .
H26 H 0.13342 0.17023 0.837933 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1230(4) 0.5466(5) 1.0323(4) 0.0411(14) Uani 1 1 d . . . . .
H8A H 0.106934 0.603552 1.045565 0.049 Uiso 1 1 calc R U . . .
F8A F 0.5107(7) -0.4024(4) 0.9497(3) 0.128(3) Uani 1 1 d . . . . .
C18 C 0.5514(4) 0.1699(4) 0.9054(3) 0.0329(12) Uani 1 1 d . . . . .
C20 C 0.6054(4) 0.0650(4) 0.9144(3) 0.0374(14) Uani 1 1 d . . . . .
H20 H 0.6817 0.037308 0.925027 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5487(4) 0.0054(4) 0.9080(3) 0.0364(13) Uani 1 1 d . . . . .
H21 H 0.58612 -0.062675 0.915303 0.044 Uiso 1 1 calc R U . . .
C2A C 0.2191(4) 1.2064(4) 0.3681(3) 0.0327(12) Uani 1 1 d . . . . .
C13 C 0.1838(4) 0.1848(5) 1.1022(3) 0.0390(13) Uani 1 1 d . . . . .
H13 H 0.186603 0.119487 1.138017 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5430(4) 0.3349(5) 0.9021(3) 0.0384(13) Uani 1 1 d . . . . .
H16 H 0.577318 0.379031 0.906982 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1129(4) 0.6559(4) 0.8901(4) 0.0409(14) Uani 1 1 d . . . . .
H5 H 0.09607 0.716319 0.898921 0.049 Uiso 1 1 calc R U . . .
C12 C 0.1686(4) 0.2645(5) 1.1257(3) 0.0411(14) Uani 1 1 d . . . . .
H12 H 0.163539 0.252688 1.178039 0.049 Uiso 1 1 calc R U . . .
C9 C 0.1365(4) 0.4541(5) 1.0882(4) 0.0429(15) Uani 1 1 d . . . . .
H9A H 0.130286 0.448271 1.139373 0.051 Uiso 1 1 calc R U . . .
C1A C -0.1013(5) 1.0451(4) 0.7045(4) 0.0406(14) Uani 1 1 d . . . . .
C3A C 0.4519(8) -0.3359(6) 0.8840(5) 0.071(2) Uani 1 1 d . . . . .
C2S C -0.0760(18) 0.9897(18) 0.9707(16) 0.173(9) Uani 0.5 1 d D U P . .
C3S C 0.0335(16) 0.9504(15) 1.0164(11) 0.110(6) Uani 0.5 1 d D U P . .
O1S O 0.0850(16) 0.8519(15) 1.0247(13) 0.195(8) Uani 0.5 1 d D U P . .
C1S C -0.1164(16) 1.0941(16) 0.9238(11) 0.120(7) Uani 0.5 1 d D U P . .



#----------------------------------------------------------------------------#
#                   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 2.226(3) . ?
Dy1 O5 2.227(3) . ?
Dy1 O4 2.275(3) . ?
Dy1 O2 2.286(3) . ?
Dy1 O1 2.401(3) . ?
Dy1 O1 2.417(3) 2_666 ?
Dy1 N1 2.492(4) . ?
Fe1 C2 1.898(5) . ?
Fe1 C1 1.902(5) . ?
Fe1 N6 1.969(4) . ?
Fe1 N3 1.970(4) . ?
Fe1 N5 2.002(4) . ?
Fe1 N4 2.004(4) . ?
S2A O6A 1.431(3) . ?
S2A O4A 1.437(3) . ?
S2A O5A 1.453(3) . ?
S2A C2A 1.828(6) . ?
S3A O9A 1.420(4) . ?
S3A O8A 1.437(4) . ?
S3A O7A 1.442(4) . ?
S3A C3A 1.798(7) . ?
S1A O2A 1.423(4) . ?
S1A O1A 1.437(4) . ?
S1A O3A 1.442(5) . ?
S1A C1A 1.803(6) . ?
O2 C34 1.287(5) . ?
O5 C49 1.290(5) . ?
O4 C44 1.284(5) . ?
F5A C2A 1.339(6) . ?
O3 C39 1.293(5) . ?
O1 C29 1.308(5) . ?
F6A C2A 1.332(6) . ?
F4A C2A 1.333(6) . ?
C33 C32 1.361(7) . ?
C33 C34 1.416(7) . ?
C33 H33 0.93 . ?
N1 C1 1.158(6) . ?
N7 C27 1.341(6) . ?
N7 C31 1.346(6) . ?
N7 H7 0.86 . ?
N5 C15 1.326(6) . ?
N5 C19 1.368(6) . ?
N9 C37 1.342(6) . ?
N9 C41 1.344(6) . ?
N9 H9 0.86 . ?
N8 C36 1.345(6) . ?
N8 C32 1.352(6) . ?
N8 H8 0.86 . ?
N3 C3 1.333(6) . ?
N3 C7 1.356(6) . ?
N10 C46 1.341(7) . ?
N10 C42 1.343(7) . ?
N10 H10 0.86 . ?
N6 C26 1.334(6) . ?
N6 C23 1.372(6) . ?
C34 C35 1.418(6) . ?
N4 C14 1.328(6) . ?
N4 C11 1.373(6) . ?
N2 C2 1.148(6) . ?
N11 C51 1.331(7) . ?
N11 C47 1.340(7) . ?
N11 H11 0.86 . ?
F3A C1A 1.332(7) . ?
F1A C1A 1.337(7) . ?
C44 C45 1.408(7) . ?
C44 C43 1.410(7) . ?
C49 C48 1.412(7) . ?
C49 C50 1.416(7) . ?
C31 C30 1.362(6) . ?
C31 H31 0.93 . ?
C30 C29 1.408(6) . ?
C30 H30 0.93 . ?
F2A C1A 1.331(6) . ?
C32 H32 0.93 . ?
C28 C27 1.353(6) . ?
C28 C29 1.410(6) . ?
C28 H28 0.93 . ?
C39 C38 1.404(6) . ?
C39 C40 1.417(6) . ?
C48 C47 1.365(7) . ?
C48 H48 0.93 . ?
C35 C36 1.360(6) . ?
C35 H35 0.93 . ?
C38 C37 1.355(7) . ?
C38 H38 0.93 . ?
F7A C3A 1.351(8) . ?
C37 H37 0.93 . ?
C36 H36 0.93 . ?
C40 C41 1.367(7) . ?
C40 H40 0.93 . ?
C23 C22 1.410(7) . ?
C23 C19 1.412(7) . ?
C50 C51 1.348(7) . ?
C50 H50 0.93 . ?
C3 C4 1.403(7) . ?
C3 H3 0.93 . ?
C27 H27 0.93 . ?
C41 H41 0.93 . ?
C45 C46 1.351(7) . ?
C45 H45 0.93 . ?
C19 C18 1.412(7) . ?
C15 C16 1.413(7) . ?
C15 H15 0.93 . ?
C4 C5 1.367(8) . ?
C4 H4 0.93 . ?
C14 C13 1.402(7) . ?
C14 H14 0.93 . ?
C11 C10 1.398(7) . ?
C11 C7 1.423(7) . ?
C42 C43 1.376(7) . ?
C42 H42 0.93 . ?
C43 H43 0.93 . ?
C22 C24 1.399(8) . ?
C22 C21 1.427(7) . ?
C46 H46 0.93 . ?
C24 C25 1.376(8) . ?
C24 H24 0.93 . ?
C51 H51 0.93 . ?
C47 H47 0.93 . ?
C10 C12 1.393(8) . ?
C10 C9 1.442(8) . ?
F9A C3A 1.309(9) . ?
C25 C26 1.402(7) . ?
C25 H25 0.93 . ?
C6 C5 1.399(8) . ?
C6 C7 1.410(7) . ?
C6 C8 1.436(8) . ?
C17 C16 1.369(8) . ?
C17 C18 1.401(8) . ?
C17 H17 0.93 . ?
C26 H26 0.93 . ?
C8 C9 1.331(9) . ?
C8 H8A 0.93 . ?
F8A C3A 1.351(10) . ?
C18 C20 1.434(8) . ?
C20 C21 1.350(8) . ?
C20 H20 0.93 . ?
C21 H21 0.93 . ?
C13 C12 1.372(8) . ?
C13 H13 0.93 . ?
C16 H16 0.93 . ?
C5 H5 0.93 . ?
C12 H12 0.93 . ?
C9 H9A 0.93 . ?
C2S C3S 1.28(3) 2_577 ?
C2S C1S 1.398(17) . ?
C2S C3S 1.531(18) . ?
C3S O1S 1.350(16) . ?
C3S C3S 1.37(4) 2_577 ?
C3S C1S 1.42(3) 2_577 ?
O1S C1S 1.62(3) 2_577 ?

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 173.12(11) . . ?
O3 Dy1 O4 86.66(11) . . ?
O5 Dy1 O4 98.46(11) . . ?
O3 Dy1 O2 89.34(11) . . ?
O5 Dy1 O2 83.85(11) . . ?
O4 Dy1 O2 146.29(11) . . ?
O3 Dy1 O1 79.60(11) . . ?
O5 Dy1 O1 100.21(11) . . ?
O4 Dy1 O1 130.88(10) . . ?
O2 Dy1 O1 80.89(10) . . ?
O3 Dy1 O1 98.75(11) . 2_666 ?
O5 Dy1 O1 87.22(11) . 2_666 ?
O4 Dy1 O1 72.49(10) . 2_666 ?
O2 Dy1 O1 141.10(11) . 2_666 ?
O1 Dy1 O1 63.58(11) . 2_666 ?
O3 Dy1 N1 87.29(12) . . ?
O5 Dy1 N1 89.84(12) . . ?
O4 Dy1 N1 72.78(11) . . ?
O2 Dy1 N1 73.61(12) . . ?
O1 Dy1 N1 151.41(11) . . ?
O1 Dy1 N1 144.28(11) 2_666 . ?
C2 Fe1 C1 89.42(19) . . ?
C2 Fe1 N6 92.45(18) . . ?
C1 Fe1 N6 91.04(18) . . ?
C2 Fe1 N3 91.49(18) . . ?
C1 Fe1 N3 94.38(18) . . ?
N6 Fe1 N3 173.33(17) . . ?
C2 Fe1 N5 174.62(19) . . ?
C1 Fe1 N5 91.56(17) . . ?
N6 Fe1 N5 82.25(16) . . ?
N3 Fe1 N5 93.71(16) . . ?
C2 Fe1 N4 91.77(18) . . ?
C1 Fe1 N4 176.02(18) . . ?
N6 Fe1 N4 92.70(16) . . ?
N3 Fe1 N4 81.79(16) . . ?
N5 Fe1 N4 87.61(15) . . ?
O6A S2A O4A 116.4(2) . . ?
O6A S2A O5A 115.0(2) . . ?
O4A S2A O5A 113.43(19) . . ?
O6A S2A C2A 103.9(2) . . ?
O4A S2A C2A 103.5(2) . . ?
O5A S2A C2A 102.1(2) . . ?
O9A S3A O8A 115.8(2) . . ?
O9A S3A O7A 114.0(3) . . ?
O8A S3A O7A 114.4(2) . . ?
O9A S3A C3A 104.4(3) . . ?
O8A S3A C3A 103.8(3) . . ?
O7A S3A C3A 102.3(4) . . ?
O2A S1A O1A 113.5(3) . . ?
O2A S1A O3A 115.8(3) . . ?
O1A S1A O3A 116.3(3) . . ?
O2A S1A C1A 103.2(3) . . ?
O1A S1A C1A 103.2(2) . . ?
O3A S1A C1A 102.3(3) . . ?
C34 O2 Dy1 145.5(3) . . ?
C49 O5 Dy1 151.8(3) . . ?
C44 O4 Dy1 151.9(3) . . ?
C39 O3 Dy1 143.3(3) . . ?
C29 O1 Dy1 123.3(2) . . ?
C29 O1 Dy1 119.8(2) . 2_666 ?
Dy1 O1 Dy1 116.42(11) . 2_666 ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C1 N1 Dy1 142.6(3) . . ?
C27 N7 C31 121.5(4) . . ?
C27 N7 H7 119.3 . . ?
C31 N7 H7 119.3 . . ?
C15 N5 C19 117.6(4) . . ?
C15 N5 Fe1 130.0(4) . . ?
C19 N5 Fe1 112.4(3) . . ?
C37 N9 C41 121.2(4) . . ?
C37 N9 H9 119.4 . . ?
C41 N9 H9 119.4 . . ?
C36 N8 C32 120.8(4) . . ?
C36 N8 H8 119.6 . . ?
C32 N8 H8 119.6 . . ?
C3 N3 C7 117.4(4) . . ?
C3 N3 Fe1 128.8(4) . . ?
C7 N3 Fe1 113.8(3) . . ?
C46 N10 C42 121.3(4) . . ?
C46 N10 H10 119.3 . . ?
C42 N10 H10 119.3 . . ?
C26 N6 C23 116.9(4) . . ?
C26 N6 Fe1 129.7(3) . . ?
C23 N6 Fe1 113.4(3) . . ?
O2 C34 C33 122.7(4) . . ?
O2 C34 C35 121.0(4) . . ?
C33 C34 C35 116.4(4) . . ?
C14 N4 C11 117.1(4) . . ?
C14 N4 Fe1 130.3(3) . . ?
C11 N4 Fe1 112.6(3) . . ?
C51 N11 C47 121.2(4) . . ?
C51 N11 H11 119.4 . . ?
C47 N11 H11 119.4 . . ?
O4 C44 C45 120.7(4) . . ?
O4 C44 C43 122.3(4) . . ?
C45 C44 C43 116.9(4) . . ?
O5 C49 C48 123.3(4) . . ?
O5 C49 C50 120.9(4) . . ?
C48 C49 C50 115.8(4) . . ?
N7 C31 C30 120.1(4) . . ?
N7 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
N8 C32 C33 120.7(4) . . ?
N8 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
N2 C2 Fe1 177.7(4) . . ?
C27 C28 C29 120.0(4) . . ?
C27 C28 H28 120 . . ?
C29 C28 H28 120 . . ?
O3 C39 C38 121.1(4) . . ?
O3 C39 C40 122.2(4) . . ?
C38 C39 C40 116.7(4) . . ?
N1 C1 Fe1 177.8(4) . . ?
C47 C48 C49 120.9(5) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C38 C39 120.3(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
N9 C37 C38 121.3(4) . . ?
N9 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
N8 C36 C35 121.1(4) . . ?
N8 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
N6 C23 C22 123.6(5) . . ?
N6 C23 C19 115.9(4) . . ?
C22 C23 C19 120.5(4) . . ?
O1 C29 C30 121.1(4) . . ?
O1 C29 C28 121.8(4) . . ?
C30 C29 C28 117.1(4) . . ?
C51 C50 C49 120.5(5) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
N3 C3 C4 122.4(5) . . ?
N3 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
N7 C27 C28 120.9(5) . . ?
N7 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
N9 C41 C40 120.1(4) . . ?
N9 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C46 C45 C44 120.8(5) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
N5 C19 C23 116.0(4) . . ?
N5 C19 C18 123.7(5) . . ?
C23 C19 C18 120.3(5) . . ?
N5 C15 C16 122.4(5) . . ?
N5 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
N4 C14 C13 123.0(5) . . ?
N4 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
N4 C11 C10 123.6(5) . . ?
N4 C11 C7 115.0(4) . . ?
C10 C11 C7 121.3(5) . . ?
N10 C42 C43 120.6(5) . . ?
N10 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 119.6(5) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C24 C22 C23 117.8(5) . . ?
C24 C22 C21 123.7(5) . . ?
C23 C22 C21 118.5(5) . . ?
N10 C46 C45 120.6(5) . . ?
N10 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C25 C24 C22 118.5(5) . . ?
C25 C24 H24 120.8 . . ?
C22 C24 H24 120.8 . . ?
N11 C51 C50 121.5(5) . . ?
N11 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
N11 C47 C48 120.2(5) . . ?
N11 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C12 C10 C11 116.9(5) . . ?
C12 C10 C9 125.7(5) . . ?
C11 C10 C9 117.3(5) . . ?
C24 C25 C26 120.5(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C5 C6 C7 116.9(5) . . ?
C5 C6 C8 125.4(5) . . ?
C7 C6 C8 117.7(5) . . ?
N3 C7 C6 123.9(5) . . ?
N3 C7 C11 116.2(4) . . ?
C6 C7 C11 119.8(5) . . ?
C16 C17 C18 119.6(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N6 C26 C25 122.7(5) . . ?
N6 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C9 C8 C6 122.0(5) . . ?
C9 C8 H8A 119 . . ?
C6 C8 H8A 119 . . ?
C17 C18 C19 116.9(5) . . ?
C17 C18 C20 125.3(5) . . ?
C19 C18 C20 117.9(5) . . ?
C21 C20 C18 121.9(5) . . ?
C21 C20 H20 119.1 . . ?
C18 C20 H20 119.1 . . ?
C20 C21 C22 120.9(5) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
F6A C2A F4A 107.9(4) . . ?
F6A C2A F5A 107.8(4) . . ?
F4A C2A F5A 107.4(4) . . ?
F6A C2A S2A 111.1(4) . . ?
F4A C2A S2A 111.9(4) . . ?
F5A C2A S2A 110.6(4) . . ?
C12 C13 C14 118.9(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C13 C12 C10 120.3(5) . . ?
C13 C12 H12 119.8 . . ?
C10 C12 H12 119.8 . . ?
C8 C9 C10 121.8(5) . . ?
C8 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
F2A C1A F3A 105.8(5) . . ?
F2A C1A F1A 109.6(5) . . ?
F3A C1A F1A 108.3(5) . . ?
F2A C1A S1A 111.6(4) . . ?
F3A C1A S1A 111.7(4) . . ?
F1A C1A S1A 109.7(4) . . ?
F9A C3A F8A 107.7(6) . . ?
F9A C3A F7A 107.8(7) . . ?
F8A C3A F7A 107.9(6) . . ?
F9A C3A S3A 112.7(5) . . ?
F8A C3A S3A 109.6(6) . . ?
F7A C3A S3A 110.9(5) . . ?
C3S C2S C1S 64.0(17) 2_577 . ?
C3S C2S C3S 57(2) 2_577 . ?
C1S C2S C3S 119.0(19) . . ?
C2S C3S O1S 127(2) 2_577 . ?
C2S C3S C3S 70.6(18) 2_577 2_577 ?
O1S C3S C3S 158(2) . 2_577 ?
C2S C3S C1S 62.0(14) 2_577 2_577 ?
O1S C3S C1S 71.7(15) . 2_577 ?
C3S C3S C1S 130(2) 2_577 2_577 ?
C2S C3S C2S 123(2) 2_577 . ?
O1S C3S C2S 109.0(16) . . ?
C3S C3S C2S 52.1(15) 2_577 . ?
C1S C3S C2S 164(2) 2_577 . ?
C3S O1S C1S 56.3(15) . 2_577 ?
C2S C1S C3S 54.0(15) . 2_577 ?
C2S C1S O1S 102.0(18) . 2_577 ?
C3S C1S O1S 52.1(10) 2_577 2_577 ?



# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2320629'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-02-25 downloaded from the CCDC.
;

_audit_creation_date             2023-02-13T10:31:19-00:00
_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 Fe2 N22 O10, 6(C F3 O3 S), C2 H6 O'
_chemical_formula_sum            'C110 H88 Dy2 F18 Fe2 N22 O29 S6'
_chemical_formula_weight         3153.09

#----------------------------------------------------------------------------#
#                   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                   12.6551(6)
_cell_length_b                   14.8665(7)
_cell_length_c                   18.7758(10)
_cell_angle_alpha                66.8570(10)
_cell_angle_beta                 82.012(2)
_cell_angle_gamma                71.4210(10)
_cell_volume                     3078.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37902
_cell_measurement_theta_min      2.294
_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          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576

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

_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6602
_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  0.0562
_diffrn_reflns_av_unetI/netI     0.063
_diffrn_reflns_number            37902
_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         2.294
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_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             10875
_reflns_number_gt                9067
_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)+(0.0204P)²+7.8623P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10875
_refine_ls_number_parameters     865
_refine_ls_number_restraints     21
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.035
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.112

#----------------------------------------------------------------------------#
#                   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'
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 0.37644(2) 0.54672(2) 0.42250(2) 0.01130(7) Uani 1 1 d . . . A 1
Fe1 Fe 0.21061(5) 0.69219(5) 0.14292(4) 0.01694(16) Uani 1 1 d . . . A 1
S2A S 0.20978(10) 1.09921(9) 0.52828(8) 0.0207(3) Uani 1 1 d . . . B 1
S1A S 0.53533(11) 0.05215(10) 0.18175(8) 0.0277(3) Uani 1 1 d . . . C 1
S3A S 0.02164(11) 1.28137(10) 0.24832(8) 0.0286(3) Uani 1 1 d . . . D 1
O4 O 0.4423(3) 0.4344(2) 0.36097(19) 0.0211(8) Uani 1 1 d . . . A 1
O5 O 0.2647(3) 0.4667(2) 0.50891(19) 0.0196(8) Uani 1 1 d . . . A 1
O2 O 0.2428(3) 0.6913(2) 0.42581(19) 0.0193(7) Uani 1 1 d . . . A 1
F5A F 0.2758(3) 1.1329(2) 0.63907(18) 0.0376(8) Uani 1 1 d . . . B 1
O1 O 0.4680(3) 0.5877(2) 0.50429(18) 0.0170(7) Uani 1 1 d . . . A 1
O3 O 0.4715(3) 0.6440(2) 0.33408(19) 0.0216(8) Uani 1 1 d . . . A 1
O6A O 0.1511(3) 1.2059(2) 0.4956(2) 0.0272(8) Uani 1 1 d . . . B 1
O5A O 0.1513(3) 1.0296(3) 0.5299(2) 0.0284(9) Uani 1 1 d . . . B 1
F6A F 0.1217(3) 1.0941(3) 0.66448(18) 0.0450(9) Uani 1 1 d . . . B 1
F4A F 0.2763(3) 0.9771(2) 0.66870(19) 0.0451(9) Uani 1 1 d . . . B 1
O4A O 0.3264(3) 1.0715(2) 0.5043(2) 0.0238(8) Uani 1 1 d . . . B 1
N4 N 0.1899(3) 0.7635(3) 0.0283(2) 0.0187(9) Uani 1 1 d . . . A 1
O3A O 0.5566(3) 0.1495(3) 0.1426(2) 0.0347(9) Uani 1 1 d . . . C 1
N3 N 0.1683(3) 0.8337(3) 0.1379(2) 0.0195(9) Uani 1 1 d . . . A 1
N6 N 0.2616(3) 0.5559(3) 0.1360(2) 0.0198(9) Uani 1 1 d . . . A 1
N5 N 0.3721(3) 0.6837(3) 0.1225(2) 0.0204(9) Uani 1 1 d . . . A 1
F8A F -0.0970(3) 1.1534(2) 0.3080(2) 0.0561(11) Uani 1 1 d . . . D 1
F9A F -0.1928(3) 1.3078(3) 0.2597(2) 0.0583(11) Uani 1 1 d . . . D 1
N1 N 0.2433(3) 0.5967(3) 0.3181(2) 0.0190(9) Uani 1 1 d . . . A 1
N8 N 0.1641(3) 0.9985(3) 0.3615(2) 0.0223(10) Uani 1 1 d . . . A 1
H8 H 0.149035 1.063273 0.349854 0.027 Uiso 1 1 calc R U . A 1
O9A O -0.0013(3) 1.3857(3) 0.2395(2) 0.0422(11) Uani 1 1 d . . . D 1
N7 N 0.3998(3) 0.8754(3) 0.5013(2) 0.0235(10) Uani 1 1 d . . . A 1
H7 H 0.384442 0.936856 0.499595 0.028 Uiso 1 1 calc R U . A 1
C35 C 0.2857(4) 0.8462(4) 0.3514(3) 0.0184(11) Uani 1 1 d . . . A 1
H35 H 0.349964 0.813486 0.330243 0.022 Uiso 1 1 calc R U . A 1
N10 N 0.4205(4) 0.2095(3) 0.2994(2) 0.0282(11) Uani 1 1 d . . . A 1
H10 H 0.417487 0.160092 0.287532 0.034 Uiso 1 1 calc R U . A 1
C34 C 0.2159(4) 0.7885(3) 0.4029(3) 0.0179(11) Uani 1 1 d . . . A 1
N9 N 0.7757(3) 0.6440(3) 0.2344(2) 0.0242(10) Uani 1 1 d . . . A 1
H9 H 0.840242 0.644196 0.212799 0.029 Uiso 1 1 calc R U . A 1
F7A F -0.1121(4) 1.2542(4) 0.3679(2) 0.0803(14) Uani 1 1 d . . . D 1
O1A O 0.6290(3) -0.0352(3) 0.1930(2) 0.0468(11) Uani 1 1 d . . . C 1
O2A O 0.4615(3) 0.0466(3) 0.2484(2) 0.0458(12) Uani 1 1 d . . . C 1
N2 N -0.0299(4) 0.6844(3) 0.1715(3) 0.0325(11) Uani 1 1 d . . . A 1
C44 C 0.4326(4) 0.3655(3) 0.3398(3) 0.0183(11) Uani 1 1 d . . . A 1
C1 C 0.2312(4) 0.6342(3) 0.2515(3) 0.0172(11) Uani 1 1 d . . . A 1
C28 C 0.3534(4) 0.7219(3) 0.5427(3) 0.0185(11) Uani 1 1 d . . . A 1
H28 H 0.305891 0.682953 0.570295 0.022 Uiso 1 1 calc R U . A 1
C27 C 0.3313(4) 0.8185(4) 0.5406(3) 0.0211(11) Uani 1 1 d . . . A 1
H27 H 0.268624 0.845382 0.566333 0.025 Uiso 1 1 calc R U . A 1
C33 C 0.1158(4) 0.8457(4) 0.4288(3) 0.0184(11) Uani 1 1 d . . . A 1
H33 H 0.065569 0.812597 0.46056 0.022 Uiso 1 1 calc R U . A 1
C30 C 0.5175(4) 0.7420(4) 0.4644(3) 0.0189(11) Uani 1 1 d . . . A 1
H30 H 0.581125 0.717292 0.438385 0.023 Uiso 1 1 calc R U . A 1
N11 N -0.0283(4) 0.4612(4) 0.6258(2) 0.0315(11) Uani 1 1 d . . . A 1
H11 H -0.090523 0.459533 0.650632 0.038 Uiso 1 1 calc R U . A 1
C2 C 0.0606(4) 0.6895(3) 0.1602(3) 0.0211(11) Uani 1 1 d . . . A 1
C49 C 0.1715(4) 0.4649(4) 0.5465(3) 0.0179(11) Uani 1 1 d . . . A 1
C29 C 0.4468(4) 0.6802(3) 0.5039(3) 0.0159(10) Uani 1 1 d . . . A 1
F1A F 0.4186(4) -0.0386(3) 0.1444(3) 0.0810(15) Uani 1 1 d . . . C 1
C38 C 0.6048(4) 0.7326(4) 0.2749(3) 0.0213(11) Uani 1 1 d . . . A 1
H38 H 0.55795 0.792785 0.279305 0.026 Uiso 1 1 calc R U . A 1
C31 C 0.4920(4) 0.8375(4) 0.4647(3) 0.0229(12) Uani 1 1 d . . . A 1
H31 H 0.539133 0.877736 0.439214 0.027 Uiso 1 1 calc R U . A 1
C39 C 0.5685(4) 0.6436(4) 0.3024(3) 0.0189(11) Uani 1 1 d . . . A 1
C11 C 0.1720(4) 0.8664(4) 0.0045(3) 0.0202(11) Uani 1 1 d . . . A 1
O8A O 0.1092(3) 1.2119(3) 0.3008(3) 0.0515(13) Uani 1 1 d . . . D 1
C43 C 0.5183(4) 0.3212(4) 0.2966(3) 0.0222(12) Uani 1 1 d . . . A 1
H43 H 0.580493 0.345069 0.280554 0.027 Uiso 1 1 calc R U . A 1
C32 C 0.0936(4) 0.9484(4) 0.4073(3) 0.0212(11) Uani 1 1 d . . . A 1
H32 H 0.028035 0.984721 0.424746 0.025 Uiso 1 1 calc R U . A 1
C3 C 0.1458(4) 0.8686(4) 0.1954(3) 0.0279(13) Uani 1 1 d . . . A 1
H3 H 0.149442 0.821925 0.246199 0.033 Uiso 1 1 calc R U . A 1
C14 C 0.1931(4) 0.7266(4) -0.0263(3) 0.0239(12) Uani 1 1 d . . . A 1
H14 H 0.201693 0.65714 -0.011165 0.029 Uiso 1 1 calc R U . A 1
C19 C 0.4329(4) 0.5951(4) 0.1124(3) 0.0213(11) Uani 1 1 d . . . A 1
C23 C 0.3738(4) 0.5255(4) 0.1189(3) 0.0193(11) Uani 1 1 d . . . A 1
C36 C 0.2584(4) 0.9486(4) 0.3333(3) 0.0233(12) Uani 1 1 d . . . A 1
H36 H 0.305551 0.985048 0.300956 0.028 Uiso 1 1 calc R U . A 1
C26 C 0.2039(4) 0.4914(4) 0.1441(3) 0.0226(12) Uani 1 1 d . . . A 1
H26 H 0.128411 0.509394 0.156741 0.027 Uiso 1 1 calc R U . A 1
C48 C 0.1106(4) 0.5433(4) 0.5744(3) 0.0247(12) Uani 1 1 d . . . A 1
H48 H 0.138226 0.597775 0.565742 0.03 Uiso 1 1 calc R U . A 1
F2A F 0.5105(6) 0.0470(4) 0.0495(3) 0.116(2) Uani 1 1 d . . . C 1
C10 C 0.1615(4) 0.9322(4) -0.0737(3) 0.0266(12) Uani 1 1 d . . . A 1
C40 C 0.6439(4) 0.5550(4) 0.2933(3) 0.0211(12) Uani 1 1 d . . . A 1
H40 H 0.623985 0.494724 0.310532 0.025 Uiso 1 1 calc R U . A 1
C50 C 0.1237(4) 0.3857(4) 0.5611(3) 0.0266(13) Uani 1 1 d . . . A 1
H50 H 0.159886 0.332824 0.543735 0.032 Uiso 1 1 calc R U . A 1
C37 C 0.7078(4) 0.7299(4) 0.2422(3) 0.0260(12) Uani 1 1 d . . . A 1
H37 H 0.731587 0.788212 0.224984 0.031 Uiso 1 1 calc R U . A 1
C42 C 0.5104(5) 0.2438(4) 0.2784(3) 0.0295(13) Uani 1 1 d . . . A 1
H42 H 0.568236 0.214105 0.25093 0.035 Uiso 1 1 calc R U . A 1
C45 C 0.3385(4) 0.3275(4) 0.3600(3) 0.0244(12) Uani 1 1 d . . . A 1
H45 H 0.279261 0.354986 0.3878 0.029 Uiso 1 1 calc R U . A 1
C15 C 0.4268(4) 0.7490(4) 0.1163(3) 0.0238(12) Uani 1 1 d . . . A 1
H15 H 0.387617 0.808868 0.124437 0.029 Uiso 1 1 calc R U . A 1
C22 C 0.4269(4) 0.4337(4) 0.1088(3) 0.0232(12) Uani 1 1 d . . . A 1
C7 C 0.1589(4) 0.9051(4) 0.0643(3) 0.0195(11) Uani 1 1 d . . . A 1
C8 C 0.1247(4) 1.0769(4) -0.0344(4) 0.0340(14) Uani 1 1 d . . . A 1
H8A H 0.108896 1.14704 -0.047713 0.041 Uiso 1 1 calc R U . A 1
C24 C 0.3630(4) 0.3693(4) 0.1159(3) 0.0269(12) Uani 1 1 d . . . A 1
H24 H 0.395345 0.308104 0.108183 0.032 Uiso 1 1 calc R U . A 1
C25 C 0.2511(4) 0.3981(4) 0.1345(3) 0.0260(12) Uani 1 1 d . . . A 1
H25 H 0.207443 0.355657 0.140587 0.031 Uiso 1 1 calc R U . A 1
C41 C 0.7452(4) 0.5581(4) 0.2594(3) 0.0223(12) Uani 1 1 d . . . A 1
H41 H 0.79425 0.499693 0.253385 0.027 Uiso 1 1 calc R U . A 1
C16 C 0.5406(4) 0.7325(4) 0.0981(3) 0.0309(13) Uani 1 1 d . . . A 1
H16 H 0.575097 0.781268 0.093254 0.037 Uiso 1 1 calc R U . A 1
C4 C 0.1171(5) 0.9724(4) 0.1823(4) 0.0359(14) Uani 1 1 d . . . A 1
H4 H 0.100986 0.993711 0.224055 0.043 Uiso 1 1 calc R U . A 1
C18 C 0.5481(4) 0.5710(4) 0.0952(3) 0.0216(11) Uani 1 1 d . . . A 1
C17 C 0.6008(4) 0.6444(4) 0.0875(3) 0.0306(13) Uani 1 1 d . . . A 1
H17 H 0.676401 0.633092 0.075104 0.037 Uiso 1 1 calc R U . A 1
C46 C 0.3348(5) 0.2512(4) 0.3387(3) 0.0311(13) Uani 1 1 d . . . A 1
H46 H 0.272364 0.227489 0.351462 0.037 Uiso 1 1 calc R U . A 1
C47 C 0.0130(4) 0.5394(5) 0.6134(3) 0.0338(14) Uani 1 1 d . . . A 1
H47 H -0.025891 0.59076 0.631788 0.041 Uiso 1 1 calc R U . A 1
O7A O 0.0227(4) 1.2644(4) 0.1784(3) 0.0720(16) Uani 1 1 d . . . D 1
F3A F 0.3611(4) 0.1251(3) 0.0955(3) 0.107(2) Uani 1 1 d . . . C 1
C21 C 0.5440(4) 0.4110(4) 0.0919(3) 0.0283(13) Uani 1 1 d . . . A 1
H21 H 0.581343 0.350006 0.084937 0.034 Uiso 1 1 calc R U . A 1
C2A C 0.2222(4) 1.0746(4) 0.6302(3) 0.0278(13) Uani 1 1 d . . . B 1
C12 C 0.1704(4) 0.8883(4) -0.1286(3) 0.0323(14) Uani 1 1 d . . . A 1
H12 H 0.16702 0.928503 -0.181206 0.039 Uiso 1 1 calc R U . A 1
C13 C 0.1841(4) 0.7867(4) -0.1047(3) 0.0324(14) Uani 1 1 d . . . A 1
H13 H 0.187499 0.757277 -0.140774 0.039 Uiso 1 1 calc R U . A 1
C6 C 0.1328(4) 1.0106(4) 0.0460(3) 0.0276(13) Uani 1 1 d . . . A 1
C51 C 0.0256(4) 0.3862(4) 0.6002(3) 0.0308(13) Uani 1 1 d . . . A 1
H51 H -0.005015 0.333328 0.609413 0.037 Uiso 1 1 calc R U . A 1
C3A C -0.1010(5) 1.2477(4) 0.2987(4) 0.0340(14) Uani 1 1 d . . . D 1
C20 C 0.6011(4) 0.4758(4) 0.0859(3) 0.0294(13) Uani 1 1 d . . . A 1
H20 H 0.67737 0.458266 0.07534 0.035 Uiso 1 1 calc R U . A 1
C9 C 0.1397(4) 1.0392(4) -0.0908(3) 0.0361(15) Uani 1 1 d . . . A 1
H9A H 0.135757 1.083869 -0.142252 0.043 Uiso 1 1 calc R U . A 1
C5 C 0.1126(4) 1.0432(4) 0.1082(4) 0.0347(15) Uani 1 1 d . . . A 1
H5 H 0.09619 1.112266 0.099502 0.042 Uiso 1 1 calc R U . A 1
C1A C 0.4509(7) 0.0476(5) 0.1145(5) 0.064(2) Uani 1 1 d . . . C 1
O1S O 0.1246(9) 0.5240(9) -0.0648(7) 0.104(4) Uani 0.5 1 d D U P . .
H1S H 0.098029 0.582542 -0.06598 0.114 Uiso 0.5 1 calc R U P . .
C2S C 0.0936(13) 0.3690(11) -0.0233(10) 0.082(5) Uani 0.5 1 d D U P . .
H2S1 H 0.11982 0.364914 -0.072708 0.091 Uiso 0.5 1 calc R U P . .
H2S2 H 0.034315 0.337789 -0.004581 0.091 Uiso 0.5 1 calc R U P . .
H2S3 H 0.153683 0.333837 0.012816 0.091 Uiso 0.5 1 calc R U P . .
C1S C 0.0541(11) 0.4718(11) -0.0310(9) 0.076(5) Uani 0.5 1 d D U P . .
H1S1 H -0.013943 0.503812 -0.06056 0.083 Uiso 0.5 1 calc R U P . .
H1S2 H 0.035699 0.474883 0.020078 0.083 Uiso 0.5 1 calc R U P . .



#----------------------------------------------------------------------------#
#                   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 2.228(3) . ?
Dy1 O5 2.229(3) . ?
Dy1 O4 2.275(3) . ?
Dy1 O2 2.290(3) . ?
Dy1 O1 2.399(3) . ?
Dy1 O1 2.417(3) 2_666 ?
Dy1 N1 2.493(4) . ?
Fe1 C2 1.891(5) . ?
Fe1 C1 1.895(5) . ?
Fe1 N3 1.964(4) . ?
Fe1 N6 1.972(4) . ?
Fe1 N5 1.999(4) . ?
Fe1 N4 2.002(4) . ?
S2A O6A 1.433(3) . ?
S2A O5A 1.442(3) . ?
S2A O4A 1.457(3) . ?
S2A C2A 1.822(6) . ?
S1A O1A 1.417(4) . ?
S1A O3A 1.437(4) . ?
S1A O2A 1.445(4) . ?
S1A C1A 1.796(7) . ?
S3A O8A 1.428(4) . ?
S3A O7A 1.429(4) . ?
S3A O9A 1.430(4) . ?
S3A C3A 1.808(6) . ?
O4 C44 1.280(5) . ?
O5 C49 1.290(5) . ?
O2 C34 1.276(5) . ?
F5A C2A 1.326(6) . ?
O1 C29 1.311(5) . ?
O3 C39 1.287(5) . ?
F6A C2A 1.341(6) . ?
F4A C2A 1.332(6) . ?
N4 C14 1.331(6) . ?
N4 C11 1.364(6) . ?
N3 C3 1.334(6) . ?
N3 C7 1.364(6) . ?
N6 C26 1.333(6) . ?
N6 C23 1.379(6) . ?
N5 C15 1.323(6) . ?
N5 C19 1.369(6) . ?
F8A C3A 1.328(6) . ?
F9A C3A 1.321(6) . ?
N1 C1 1.160(6) . ?
N8 C32 1.341(6) . ?
N8 C36 1.351(6) . ?
N8 H8 0.86 . ?
N7 C27 1.345(6) . ?
N7 C31 1.347(6) . ?
N7 H7 0.86 . ?
C35 C36 1.358(6) . ?
C35 C34 1.431(6) . ?
C35 H35 0.93 . ?
N10 C42 1.340(7) . ?
N10 C46 1.348(7) . ?
N10 H10 0.86 . ?
C34 C33 1.425(6) . ?
N9 C41 1.339(6) . ?
N9 C37 1.344(6) . ?
N9 H9 0.86 . ?
F7A C3A 1.326(7) . ?
N2 C2 1.156(6) . ?
C44 C43 1.410(7) . ?
C44 C45 1.419(7) . ?
C28 C27 1.358(6) . ?
C28 C29 1.401(6) . ?
C28 H28 0.93 . ?
C27 H27 0.93 . ?
C33 C32 1.359(6) . ?
C33 H33 0.93 . ?
C30 C31 1.354(6) . ?
C30 C29 1.414(6) . ?
C30 H30 0.93 . ?
N11 C51 1.336(7) . ?
N11 C47 1.349(7) . ?
N11 H11 0.86 . ?
C49 C50 1.407(7) . ?
C49 C48 1.422(7) . ?
F1A C1A 1.353(7) . ?
C38 C37 1.357(7) . ?
C38 C39 1.418(6) . ?
C38 H38 0.93 . ?
C31 H31 0.93 . ?
C39 C40 1.417(6) . ?
C11 C10 1.404(7) . ?
C11 C7 1.421(7) . ?
C43 C42 1.358(7) . ?
C43 H43 0.93 . ?
C32 H32 0.93 . ?
C3 C4 1.394(7) . ?
C3 H3 0.93 . ?
C14 C13 1.389(7) . ?
C14 H14 0.93 . ?
C19 C18 1.409(6) . ?
C19 C23 1.420(7) . ?
C23 C22 1.390(6) . ?
C36 H36 0.93 . ?
C26 C25 1.397(7) . ?
C26 H26 0.93 . ?
C48 C47 1.352(7) . ?
C48 H48 0.93 . ?
F2A C1A 1.345(9) . ?
C10 C12 1.397(8) . ?
C10 C9 1.433(7) . ?
C40 C41 1.356(7) . ?
C40 H40 0.93 . ?
C50 C51 1.352(7) . ?
C50 H50 0.93 . ?
C37 H37 0.93 . ?
C42 H42 0.93 . ?
C45 C46 1.357(7) . ?
C45 H45 0.93 . ?
C15 C16 1.398(7) . ?
C15 H15 0.93 . ?
C22 C24 1.398(7) . ?
C22 C21 1.430(7) . ?
C7 C6 1.401(7) . ?
C8 C9 1.347(8) . ?
C8 C6 1.439(7) . ?
C8 H8A 0.93 . ?
C24 C25 1.380(7) . ?
C24 H24 0.93 . ?
C25 H25 0.93 . ?
C41 H41 0.93 . ?
C16 C17 1.364(7) . ?
C16 H16 0.93 . ?
C4 C5 1.371(8) . ?
C4 H4 0.93 . ?
C18 C17 1.402(7) . ?
C18 C20 1.430(7) . ?
C17 H17 0.93 . ?
C46 H46 0.93 . ?
C47 H47 0.93 . ?
F3A C1A 1.304(8) . ?
C21 C20 1.341(7) . ?
C21 H21 0.93 . ?
C12 C13 1.354(8) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C6 C5 1.396(8) . ?
C51 H51 0.93 . ?
C20 H20 0.93 . ?
C9 H9A 0.93 . ?
C5 H5 0.93 . ?
O1S C1S 1.302(13) . ?
O1S H1S 0.82 . ?
C2S C1S 1.403(14) . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
C1S C1S 1.88(3) 2_565 ?
C1S H1S1 0.97 . ?
C1S H1S2 0.97 . ?

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 173.10(11) . . ?
O3 Dy1 O4 86.65(12) . . ?
O5 Dy1 O4 98.37(12) . . ?
O3 Dy1 O2 89.46(11) . . ?
O5 Dy1 O2 83.74(11) . . ?
O4 Dy1 O2 146.33(11) . . ?
O3 Dy1 O1 79.65(11) . . ?
O5 Dy1 O1 100.33(11) . . ?
O4 Dy1 O1 130.89(11) . . ?
O2 Dy1 O1 80.88(10) . . ?
O3 Dy1 O1 98.58(11) . 2_666 ?
O5 Dy1 O1 87.50(11) . 2_666 ?
O4 Dy1 O1 72.43(11) . 2_666 ?
O2 Dy1 O1 141.12(11) . 2_666 ?
O1 Dy1 O1 63.56(11) . 2_666 ?
O3 Dy1 N1 87.19(12) . . ?
O5 Dy1 N1 89.80(12) . . ?
O4 Dy1 N1 72.47(12) . . ?
O2 Dy1 N1 73.93(12) . . ?
O1 Dy1 N1 151.65(11) . . ?
O1 Dy1 N1 143.99(11) 2_666 . ?
C2 Fe1 C1 89.2(2) . . ?
C2 Fe1 N3 91.47(18) . . ?
C1 Fe1 N3 94.03(18) . . ?
C2 Fe1 N6 92.47(18) . . ?
C1 Fe1 N6 91.51(18) . . ?
N3 Fe1 N6 173.24(17) . . ?
C2 Fe1 N5 174.85(19) . . ?
C1 Fe1 N5 91.77(18) . . ?
N3 Fe1 N5 93.51(16) . . ?
N6 Fe1 N5 82.45(16) . . ?
C2 Fe1 N4 92.36(18) . . ?
C1 Fe1 N4 175.56(18) . . ?
N3 Fe1 N4 81.77(16) . . ?
N6 Fe1 N4 92.58(16) . . ?
N5 Fe1 N4 87.07(16) . . ?
O6A S2A O5A 116.2(2) . . ?
O6A S2A O4A 115.2(2) . . ?
O5A S2A O4A 113.49(19) . . ?
O6A S2A C2A 104.1(2) . . ?
O5A S2A C2A 103.8(2) . . ?
O4A S2A C2A 101.6(2) . . ?
O1A S1A O3A 116.2(2) . . ?
O1A S1A O2A 114.4(3) . . ?
O3A S1A O2A 114.2(2) . . ?
O1A S1A C1A 104.3(3) . . ?
O3A S1A C1A 103.3(3) . . ?
O2A S1A C1A 102.1(4) . . ?
O8A S3A O7A 115.4(3) . . ?
O8A S3A O9A 114.3(2) . . ?
O7A S3A O9A 115.5(3) . . ?
O8A S3A C3A 103.0(3) . . ?
O7A S3A C3A 102.6(3) . . ?
O9A S3A C3A 103.4(2) . . ?
C44 O4 Dy1 151.6(3) . . ?
C49 O5 Dy1 152.6(3) . . ?
C34 O2 Dy1 145.7(3) . . ?
C29 O1 Dy1 123.6(3) . . ?
C29 O1 Dy1 119.5(3) . 2_666 ?
Dy1 O1 Dy1 116.44(11) . 2_666 ?
C39 O3 Dy1 143.4(3) . . ?
C14 N4 C11 116.8(4) . . ?
C14 N4 Fe1 130.7(3) . . ?
C11 N4 Fe1 112.5(3) . . ?
C3 N3 C7 116.6(4) . . ?
C3 N3 Fe1 129.3(4) . . ?
C7 N3 Fe1 114.0(3) . . ?
C26 N6 C23 116.6(4) . . ?
C26 N6 Fe1 129.8(3) . . ?
C23 N6 Fe1 113.6(3) . . ?
C15 N5 C19 116.9(4) . . ?
C15 N5 Fe1 130.9(3) . . ?
C19 N5 Fe1 112.2(3) . . ?
C1 N1 Dy1 143.6(3) . . ?
C32 N8 C36 120.8(4) . . ?
C32 N8 H8 119.6 . . ?
C36 N8 H8 119.6 . . ?
C27 N7 C31 121.1(4) . . ?
C27 N7 H7 119.5 . . ?
C31 N7 H7 119.5 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 120 . . ?
C34 C35 H35 120 . . ?
C42 N10 C46 121.1(4) . . ?
C42 N10 H10 119.5 . . ?
C46 N10 H10 119.5 . . ?
O2 C34 C33 121.9(4) . . ?
O2 C34 C35 122.0(4) . . ?
C33 C34 C35 116.1(4) . . ?
C41 N9 C37 121.5(4) . . ?
C41 N9 H9 119.2 . . ?
C37 N9 H9 119.2 . . ?
O4 C44 C43 120.6(4) . . ?
O4 C44 C45 122.7(4) . . ?
C43 C44 C45 116.7(4) . . ?
N1 C1 Fe1 178.4(4) . . ?
C27 C28 C29 120.9(5) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
N7 C27 C28 120.1(5) . . ?
N7 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C51 N11 C47 121.3(5) . . ?
C51 N11 H11 119.3 . . ?
C47 N11 H11 119.3 . . ?
N2 C2 Fe1 177.8(4) . . ?
O5 C49 C50 121.6(4) . . ?
O5 C49 C48 122.1(4) . . ?
C50 C49 C48 116.4(4) . . ?
O1 C29 C28 121.5(4) . . ?
O1 C29 C30 121.4(4) . . ?
C28 C29 C30 117.1(4) . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38 120 . . ?
C39 C38 H38 120 . . ?
N7 C31 C30 121.3(5) . . ?
N7 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
O3 C39 C40 122.0(4) . . ?
O3 C39 C38 121.2(4) . . ?
C40 C39 C38 116.9(4) . . ?
N4 C11 C10 123.2(5) . . ?
N4 C11 C7 115.7(4) . . ?
C10 C11 C7 121.0(5) . . ?
C42 C43 C44 120.3(5) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
N8 C32 C33 121.4(4) . . ?
N8 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
N3 C3 C4 122.5(5) . . ?
N3 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
N4 C14 C13 123.2(5) . . ?
N4 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
N5 C19 C18 123.9(5) . . ?
N5 C19 C23 116.7(4) . . ?
C18 C19 C23 119.4(4) . . ?
N6 C23 C22 123.5(4) . . ?
N6 C23 C19 115.0(4) . . ?
C22 C23 C19 121.6(4) . . ?
N8 C36 C35 121.2(5) . . ?
N8 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
N6 C26 C25 123.3(5) . . ?
N6 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C47 C48 C49 120.6(5) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C12 C10 C11 117.3(5) . . ?
C12 C10 C9 125.1(5) . . ?
C11 C10 C9 117.5(5) . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120 . . ?
C39 C40 H40 120 . . ?
C51 C50 C49 120.3(5) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
N9 C37 C38 120.7(5) . . ?
N9 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
N10 C42 C43 121.0(5) . . ?
N10 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C46 C45 C44 120.1(5) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
N5 C15 C16 123.2(5) . . ?
N5 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C23 C22 C24 118.2(5) . . ?
C23 C22 C21 117.8(5) . . ?
C24 C22 C21 124.0(5) . . ?
N3 C7 C6 124.5(5) . . ?
N3 C7 C11 115.3(4) . . ?
C6 C7 C11 120.1(5) . . ?
C9 C8 C6 121.1(5) . . ?
C9 C8 H8A 119.4 . . ?
C6 C8 H8A 119.4 . . ?
C25 C24 C22 118.8(5) . . ?
C25 C24 H24 120.6 . . ?
C22 C24 H24 120.6 . . ?
C24 C25 C26 119.6(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N9 C41 C40 120.9(5) . . ?
N9 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C17 C18 C19 116.5(5) . . ?
C17 C18 C20 125.5(5) . . ?
C19 C18 C20 118.0(5) . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
N10 C46 C45 120.8(5) . . ?
N10 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
N11 C47 C48 120.2(5) . . ?
N11 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C20 C21 C22 121.3(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
F5A C2A F4A 108.5(4) . . ?
F5A C2A F6A 107.2(4) . . ?
F4A C2A F6A 107.2(4) . . ?
F5A C2A S2A 111.4(4) . . ?
F4A C2A S2A 111.0(4) . . ?
F6A C2A S2A 111.3(4) . . ?
C13 C12 C10 119.5(5) . . ?
C13 C12 H12 120.3 . . ?
C10 C12 H12 120.3 . . ?
C12 C13 C14 119.9(5) . . ?
C12 C13 H13 120 . . ?
C14 C13 H13 120 . . ?
C5 C6 C7 116.6(5) . . ?
C5 C6 C8 125.1(5) . . ?
C7 C6 C8 118.3(5) . . ?
N11 C51 C50 121.2(5) . . ?
N11 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
F9A C3A F7A 108.1(5) . . ?
F9A C3A F8A 105.7(5) . . ?
F7A C3A F8A 108.3(5) . . ?
F9A C3A S3A 111.9(4) . . ?
F7A C3A S3A 110.9(4) . . ?
F8A C3A S3A 111.7(4) . . ?
C21 C20 C18 121.8(5) . . ?
C21 C20 H20 119.1 . . ?
C18 C20 H20 119.1 . . ?
C8 C9 C10 121.9(5) . . ?
C8 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
F3A C1A F2A 108.2(6) . . ?
F3A C1A F1A 107.5(7) . . ?
F2A C1A F1A 107.5(6) . . ?
F3A C1A S1A 112.9(5) . . ?
F2A C1A S1A 109.6(6) . . ?
F1A C1A S1A 111.0(5) . . ?
C1S O1S H1S 109.5 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O1S C1S C2S 114.0(13) . . ?
O1S C1S C1S 114.2(14) . 2_565 ?
C2S C1S C1S 127.2(14) . 2_565 ?
O1S C1S H1S1 108.8 . . ?
C2S C1S H1S1 108.8 . . ?
C1S C1S H1S1 74.2 2_565 . ?
O1S C1S H1S2 108.8 . . ?
C2S C1S H1S2 108.8 . . ?
C1S C1S H1S2 34.1 2_565 . ?
H1S1 C1S H1S2 107.6 . . ?



# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2320631'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-02-25 downloaded from the CCDC.
;

_audit_creation_date             2022-09-30T14:22:52-00:00
_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 Fe2 N22 O10, 0.5(C8 O2), 6(C F3 O3 S)'
_chemical_formula_sum            'C112 H82 Dy2 F18 Fe2 N22 O29 S6'
_chemical_formula_weight         3171.06

#----------------------------------------------------------------------------#
#                   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                   12.5602(14)
_cell_length_b                   14.8503(16)
_cell_length_c                   18.911(2)
_cell_angle_alpha                67.271(3)
_cell_angle_beta                 81.565(3)
_cell_angle_gamma                71.608(3)
_cell_volume                     3085.9(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34235
_cell_measurement_theta_min      2.289
_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          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1582

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

_exptl_absorpt_coefficient_mu    1.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6122
_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  0.07
_diffrn_reflns_av_unetI/netI     0.089
_diffrn_reflns_number            34235
_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         2.289
_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             10878
_reflns_number_gt                8015
_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)+(0.0784P)²+31.4808P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10878
_refine_ls_number_parameters     883
_refine_ls_number_restraints     84
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.1948
_refine_ls_wR_factor_gt          0.1779
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.498
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.173

#----------------------------------------------------------------------------#
#                   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'
Fe Fe 0.3463 0.8444 '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'
N N 0.0061 0.0033 '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'
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
Dy1 Dy 0.37754(4) 0.54817(3) 0.42286(3) 0.02439(15) Uani 1 1 d . . . . .
Fe1 Fe 0.21663(13) 0.69656(12) 0.14556(9) 0.0422(4) Uani 1 1 d . . . . .
S1A S 0.2103(2) 1.0954(2) 0.5327(2) 0.0515(8) Uani 1 1 d . . . . .
S3A S 0.5373(3) 0.0538(3) 0.1823(2) 0.0654(10) Uani 1 1 d . . . . .
S2A S 0.0254(3) 1.2779(3) 0.2525(3) 0.0737(11) Uani 1 1 d . . . . .
O1 O 0.4721(6) 0.5876(4) 0.5039(4) 0.0378(17) Uani 1 1 d . . . . .
O5 O 0.2637(7) 0.4680(6) 0.5078(5) 0.054(2) Uani 1 1 d . . . . .
O1A O 0.3275(6) 1.0683(5) 0.5087(5) 0.056(2) Uani 1 1 d . . . . .
O2 O 0.2465(7) 0.6916(6) 0.4294(5) 0.056(2) Uani 1 1 d . . . . .
O4 O 0.4439(7) 0.4375(6) 0.3601(5) 0.063(2) Uani 1 1 d . . . . .
N1 N 0.2445(7) 0.6038(6) 0.3207(5) 0.0340(19) Uani 1 1 d . . . . .
F1A F 0.2766(7) 1.1313(6) 0.6409(5) 0.074(2) Uani 1 1 d . . . . .
O3A O 0.1533(6) 1.0249(6) 0.5347(6) 0.062(3) Uani 1 1 d . . . . .
F3A F 0.2769(7) 0.9760(6) 0.6714(6) 0.088(3) Uani 1 1 d . . . . .
O3 O 0.4766(7) 0.6450(6) 0.3364(5) 0.061(2) Uani 1 1 d . . . . .
N8 N 0.1630(8) 0.9986(7) 0.3641(6) 0.047(2) Uani 1 1 d . . . . .
H8 H 0.144891 1.063513 0.352235 0.057 Uiso 1 1 calc R U . . .
N9 N 0.7796(7) 0.6482(7) 0.2356(5) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.84434 0.651599 0.214406 0.052 Uiso 1 1 calc R U . . .
O2A O 0.1502(7) 1.2016(6) 0.5010(6) 0.063(2) Uani 1 1 d . . . . .
N7 N 0.3974(8) 0.8716(7) 0.5073(7) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.382074 0.931661 0.508546 0.065 Uiso 1 1 calc R U . . .
N11 N -0.0292(8) 0.4536(8) 0.6251(5) 0.052(3) Uani 1 1 d . . . . .
H11 H -0.090728 0.44664 0.65041 0.062 Uiso 1 1 calc R U . . .
N4 N 0.3801(8) 0.6886(8) 0.1252(6) 0.052(3) Uani 1 1 d . . . . .
F2A F 0.1214(7) 1.0910(7) 0.6686(6) 0.090(3) Uani 1 1 d . . . . .
N2 N -0.0252(9) 0.6890(8) 0.1739(7) 0.064(3) Uani 1 1 d . . . . .
O6A O 0.0047(8) 1.3834(6) 0.2398(6) 0.076(3) Uani 1 1 d . . . . .
N10 N 0.4232(11) 0.2099(8) 0.3008(6) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.422743 0.160104 0.288419 0.074 Uiso 1 1 calc R U . . .
N3 N 0.2680(8) 0.5590(7) 0.1402(6) 0.050(2) Uani 1 1 d . . . . .
N6 N 0.1736(8) 0.8394(7) 0.1394(6) 0.051(3) Uani 1 1 d . . . . .
C31 C 0.3299(10) 0.8148(8) 0.5438(7) 0.049(3) Uani 1 1 d . . . . .
H31 H 0.264964 0.841908 0.568143 0.059 Uiso 1 1 calc R U . . .
O9A O 0.5602(8) 0.1514(6) 0.1432(7) 0.085(3) Uani 1 1 d . . . . .
C30 C 0.3528(9) 0.7171(7) 0.5468(6) 0.041(3) Uani 1 1 d . . . . .
H30 H 0.30659 0.676577 0.575152 0.05 Uiso 1 1 calc R U . . .
C28 C 0.5175(9) 0.7431(7) 0.4670(7) 0.041(3) Uani 1 1 d . . . . .
H28 H 0.582026 0.719745 0.440534 0.05 Uiso 1 1 calc R U . . .
C33 C 0.2857(9) 0.8451(11) 0.3557(8) 0.056(3) Uani 1 1 d . . . . .
H33 H 0.350177 0.812006 0.334506 0.067 Uiso 1 1 calc R U . . .
C34 C 0.2191(11) 0.7912(8) 0.4039(7) 0.051(3) Uani 1 1 d . . . . .
O8A O 0.4623(10) 0.0479(9) 0.2486(7) 0.094(4) Uani 1 1 d . . . . .
N5 N 0.1946(8) 0.7650(7) 0.0320(5) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.0653(10) 0.6930(8) 0.1633(7) 0.045(3) Uani 1 1 d . . . . .
C36 C 0.0958(9) 0.9468(9) 0.4092(7) 0.049(3) Uani 1 1 d . . . . .
H36 H 0.028964 0.981961 0.426849 0.058 Uiso 1 1 calc R U . . .
C27 C 0.4898(9) 0.8380(8) 0.4681(8) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.534833 0.880482 0.44172 0.06 Uiso 1 1 calc R U . . .
C1 C 0.2363(9) 0.6404(9) 0.2545(8) 0.046(3) Uani 1 1 d . . . . .
C32 C 0.2591(11) 0.9517(10) 0.3367(8) 0.057(3) Uani 1 1 d . . . . .
H32 H 0.307567 0.988046 0.30569 0.069 Uiso 1 1 calc R U . . .
C44 C 0.4334(11) 0.3665(8) 0.3385(8) 0.055(3) Uani 1 1 d . . . . .
O7A O 0.6318(9) -0.0313(7) 0.1901(7) 0.092(3) Uani 1 1 d . . . . .
C39 C 0.5767(9) 0.6461(10) 0.3044(7) 0.048(3) Uani 1 1 d . . . . .
F6A F -0.1863(8) 1.3071(8) 0.2469(8) 0.126(4) Uani 1 1 d . . . . .
F4A F -0.0951(8) 1.1542(7) 0.3010(8) 0.120(4) Uani 1 1 d . . . . .
C29 C 0.4482(8) 0.6792(7) 0.5059(7) 0.038(3) Uani 1 1 d . . . . .
C7 C 0.3800(10) 0.5298(9) 0.1213(7) 0.050(3) Uani 1 1 d . . . . .
C49 C 0.1687(9) 0.4680(11) 0.5458(6) 0.048(3) Uani 1 1 d . . . . .
O4A O 0.1071(9) 1.2135(7) 0.3051(8) 0.103(4) Uani 1 1 d . . . . .
C37 C 0.7097(12) 0.7297(9) 0.2452(8) 0.057(3) Uani 1 1 d . . . . .
H37 H 0.731759 0.788982 0.228367 0.068 Uiso 1 1 calc R U . . .
F9A F 0.4174(13) -0.0344(8) 0.1460(7) 0.145(5) Uani 1 1 d . . . . .
C48 C 0.1247(10) 0.3894(10) 0.5586(7) 0.052(3) Uani 1 1 d . . . . .
H48 H 0.163342 0.338124 0.539982 0.063 Uiso 1 1 calc R U . . .
C40 C 0.6484(13) 0.5575(9) 0.2939(7) 0.060(4) Uani 1 1 d . . . . .
H40 H 0.62636 0.498176 0.310617 0.073 Uiso 1 1 calc R U . . .
C26 C 0.1521(11) 0.8732(9) 0.1971(8) 0.061(4) Uani 1 1 d . . . . .
H26 H 0.15687 0.826813 0.247285 0.073 Uiso 1 1 calc R U . . .
F5A F -0.1152(14) 1.2646(12) 0.3593(8) 0.171(6) Uani 1 1 d . . . . .
C35 C 0.1189(11) 0.8453(9) 0.4310(8) 0.056(3) Uani 1 1 d . . . . .
H35 H 0.069371 0.811294 0.463418 0.067 Uiso 1 1 calc R U . . .
C50 C 0.1052(12) 0.5431(10) 0.5756(8) 0.061(4) Uani 1 1 d . . . . .
H50 H 0.13034 0.598698 0.568416 0.073 Uiso 1 1 calc R U . . .
C47 C 0.0303(11) 0.3850(9) 0.5962(7) 0.054(3) Uani 1 1 d . . . . .
H47 H 0.003319 0.330491 0.60301 0.065 Uiso 1 1 calc R U . . .
C41 C 0.7546(10) 0.5606(8) 0.2573(7) 0.047(3) Uani 1 1 d . . . . .
H41 H 0.804443 0.504092 0.248809 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4401(9) 0.5990(9) 0.1136(7) 0.048(3) Uani 1 1 d . . . . .
C51 C 0.0050(11) 0.5337(11) 0.6155(8) 0.060(4) Uani 1 1 d . . . . .
H51 H -0.037615 0.582833 0.635267 0.072 Uiso 1 1 calc R U . . .
C45 C 0.3409(12) 0.3310(10) 0.3626(8) 0.063(4) Uani 1 1 d . . . . .
H45 H 0.282876 0.360075 0.390718 0.076 Uiso 1 1 calc R U . . .
C19 C 0.1749(9) 0.8693(9) 0.0079(7) 0.049(3) Uani 1 1 d . . . . .
C14 C 0.4328(11) 0.7549(10) 0.1173(7) 0.057(3) Uani 1 1 d . . . . .
H14 H 0.39284 0.815045 0.124805 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3697(12) 0.3728(10) 0.1191(7) 0.063(4) Uani 1 1 d . . . . .
H5 H 0.401868 0.311237 0.111966 0.075 Uiso 1 1 calc R U . . .
C38 C 0.6105(12) 0.7306(10) 0.2775(8) 0.060(3) Uani 1 1 d . . . . .
H38 H 0.56272 0.790554 0.282009 0.072 Uiso 1 1 calc R U . . .
C1A C 0.2218(11) 1.0719(9) 0.6315(10) 0.069(4) Uani 1 1 d . . . . .
C42 C 0.5075(14) 0.2492(10) 0.2788(8) 0.066(4) Uani 1 1 d . . . . .
H42 H 0.564854 0.222947 0.248869 0.079 Uiso 1 1 calc R U . . .
C43 C 0.5157(13) 0.3247(9) 0.2971(8) 0.065(4) Uani 1 1 d . . . . .
H43 H 0.578505 0.348635 0.281058 0.078 Uiso 1 1 calc R U . . .
C3 C 0.2098(11) 0.4946(9) 0.1498(8) 0.058(3) Uani 1 1 d . . . . .
H3 H 0.134281 0.511998 0.164263 0.07 Uiso 1 1 calc R U . . .
C46 C 0.3354(13) 0.2478(12) 0.3435(9) 0.076(4) Uani 1 1 d . . . . .
H46 H 0.27475 0.220712 0.359387 0.091 Uiso 1 1 calc R U . . .
C23 C 0.1619(9) 0.9069(9) 0.0680(7) 0.047(3) Uani 1 1 d . . . . .
C15 C 0.1979(10) 0.7267(10) -0.0206(7) 0.056(3) Uani 1 1 d . . . . .
H15 H 0.208208 0.65708 -0.005108 0.067 Uiso 1 1 calc R U . . .
C18 C 0.1625(10) 0.9332(10) -0.0684(8) 0.062(4) Uani 1 1 d . . . . .
C25 C 0.1223(13) 0.9785(11) 0.1834(10) 0.076(5) Uani 1 1 d . . . . .
H25 H 0.107369 1.000382 0.224654 0.091 Uiso 1 1 calc R U . . .
C10 C 0.5559(10) 0.5749(10) 0.0942(7) 0.052(3) Uani 1 1 d . . . . .
C6 C 0.4350(11) 0.4383(10) 0.1098(7) 0.058(3) Uani 1 1 d . . . . .
C12 C 0.6087(12) 0.6498(12) 0.0869(8) 0.072(4) Uani 1 1 d . . . . .
H12 H 0.685093 0.638524 0.074669 0.087 Uiso 1 1 calc R U . . .
F7A F 0.3635(12) 0.1290(10) 0.0968(10) 0.170(7) Uani 1 1 d . . . . .
C4 C 0.2561(13) 0.4013(10) 0.1392(8) 0.068(4) Uani 1 1 d . . . . .
H4 H 0.21159 0.359044 0.145438 0.082 Uiso 1 1 calc R U . . .
F8A F 0.5214(14) 0.0498(11) 0.0523(8) 0.162(5) Uani 1 1 d . U . . .
C9 C 0.6086(11) 0.4810(12) 0.0849(8) 0.070(4) Uani 1 1 d . . . . .
H9A H 0.685318 0.463646 0.07376 0.084 Uiso 1 1 calc R U . . .
C21 C 0.1227(12) 1.0767(11) -0.0296(10) 0.074(4) Uani 1 1 d . . . . .
H21 H 0.103013 1.146858 -0.042324 0.089 Uiso 1 1 calc R U . . .
C22 C 0.1354(11) 1.0146(10) 0.0475(9) 0.061(4) Uani 1 1 d . . . . .
C13 C 0.5490(12) 0.7386(12) 0.0977(8) 0.069(4) Uani 1 1 d . . . . .
H13 H 0.584135 0.787527 0.092214 0.083 Uiso 1 1 calc R U . . .
O5A O 0.0341(14) 1.2540(12) 0.1810(8) 0.144(6) Uani 1 1 d . . . . .
C24 C 0.1150(12) 1.0483(10) 0.1107(9) 0.070(4) Uani 1 1 d . . . . .
H24 H 0.096972 1.117319 0.102262 0.084 Uiso 1 1 calc R U . . .
C16 C 0.1867(12) 0.7857(12) -0.0989(7) 0.070(4) Uani 1 1 d . . . . .
H16 H 0.189664 0.755445 -0.134308 0.084 Uiso 1 1 calc R U . . .
C8 C 0.5493(13) 0.4150(12) 0.0918(8) 0.071(4) Uani 1 1 d . . . . .
H8A H 0.585608 0.354099 0.084352 0.085 Uiso 1 1 calc R U . . .
C17 C 0.1710(12) 0.8899(12) -0.1232(8) 0.072(4) Uani 1 1 d . . . . .
H17 H 0.166201 0.930073 -0.175104 0.087 Uiso 1 1 calc R U . . .
C20 C 0.1370(11) 1.0414(10) -0.0854(9) 0.069(4) Uani 1 1 d . . . . .
H20 H 0.13079 1.086342 -0.136085 0.082 Uiso 1 1 calc R U . . .
C2A C -0.0930(15) 1.2508(12) 0.2908(10) 0.085(5) Uani 1 1 d . U . . .
C3A C 0.450(2) 0.0539(17) 0.1168(14) 0.112(6) Uani 1 1 d . U . . .
C3S C 0.074(5) 1.370(4) -0.029(4) 0.218(18) Uani 0.5 1 d D U P A 1
C1S C 0.063(5) 1.534(4) -0.015(4) 0.225(17) Uani 0.5 1 d D U P A 1
C2S C 0.087(5) 1.476(4) -0.067(2) 0.225(17) Uani 0.5 1 d D U P A 1
C4S C 0.175(5) 1.295(4) -0.039(4) 0.28(2) Uani 0.5 1 d D U P A 1
O1S O -0.040(5) 1.561(3) 0.012(3) 0.233(17) Uani 0.5 1 d D U P A 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 O5 2.228(8) . ?
Dy1 O3 2.238(8) . ?
Dy1 O4 2.272(9) . ?
Dy1 O2 2.278(7) . ?
Dy1 O1 2.399(6) 2_666 ?
Dy1 O1 2.403(6) . ?
Dy1 N1 2.459(9) . ?
Fe1 C2 1.895(12) . ?
Fe1 C1 1.921(14) . ?
Fe1 N3 1.977(9) . ?
Fe1 N6 1.977(10) . ?
Fe1 N4 2.007(10) . ?
Fe1 N5 2.008(10) . ?
S1A O3A 1.430(8) . ?
S1A O2A 1.438(8) . ?
S1A O1A 1.451(8) . ?
S1A C1A 1.782(17) . ?
S3A O7A 1.410(10) . ?
S3A O8A 1.446(10) . ?
S3A O9A 1.450(9) . ?
S3A C3A 1.77(2) . ?
S2A O4A 1.380(10) . ?
S2A O6A 1.433(9) . ?
S2A O5A 1.505(12) . ?
S2A C2A 1.653(18) . ?
O1 C29 1.312(11) . ?
O5 C49 1.300(12) . ?
O2 C34 1.309(12) . ?
O4 C44 1.315(14) . ?
N1 C1 1.163(14) . ?
F1A C1A 1.352(14) . ?
F3A C1A 1.334(14) . ?
O3 C39 1.315(13) . ?
N8 C36 1.313(15) . ?
N8 C32 1.333(15) . ?
N9 C37 1.312(14) . ?
N9 C41 1.329(14) . ?
N7 C31 1.318(16) . ?
N7 C27 1.346(16) . ?
N11 C47 1.314(16) . ?
N11 C51 1.329(17) . ?
N4 C14 1.303(15) . ?
N4 C11 1.390(15) . ?
F2A C1A 1.354(16) . ?
N2 C2 1.141(14) . ?
N10 C42 1.307(17) . ?
N10 C46 1.372(19) . ?
N3 C3 1.324(15) . ?
N3 C7 1.373(14) . ?
N6 C26 1.329(15) . ?
N6 C23 1.330(15) . ?
C31 C30 1.367(14) . ?
C30 C29 1.410(15) . ?
C28 C27 1.350(14) . ?
C28 C29 1.411(15) . ?
C33 C34 1.344(18) . ?
C33 C32 1.416(18) . ?
C34 C35 1.408(18) . ?
N5 C15 1.312(15) . ?
N5 C19 1.384(14) . ?
C36 C35 1.343(16) . ?
C44 C43 1.342(18) . ?
C44 C45 1.372(18) . ?
C39 C38 1.339(17) . ?
C39 C40 1.409(17) . ?
F6A C2A 1.38(2) . ?
F4A C2A 1.381(18) . ?
C7 C6 1.401(16) . ?
C7 C11 1.409(17) . ?
C49 C48 1.369(18) . ?
C49 C50 1.410(18) . ?
C37 C38 1.303(17) . ?
F9A C3A 1.38(2) . ?
C48 C47 1.297(17) . ?
C40 C41 1.416(18) . ?
C26 C25 1.414(17) . ?
F5A C2A 1.364(19) . ?
C50 C51 1.387(19) . ?
C11 C10 1.413(16) . ?
C45 C46 1.44(2) . ?
C19 C18 1.385(17) . ?
C19 C23 1.417(17) . ?
C14 C13 1.418(18) . ?
C5 C4 1.393(19) . ?
C5 C6 1.407(19) . ?
C42 C43 1.330(18) . ?
C3 C4 1.403(17) . ?
C23 C22 1.429(17) . ?
C15 C16 1.401(18) . ?
C18 C17 1.39(2) . ?
C18 C20 1.448(19) . ?
C25 C24 1.36(2) . ?
C10 C9 1.409(19) . ?
C10 C12 1.42(2) . ?
C6 C8 1.389(19) . ?
C12 C13 1.37(2) . ?
F7A C3A 1.26(2) . ?
F8A C3A 1.41(2) . ?
C9 C8 1.37(2) . ?
C21 C20 1.32(2) . ?
C21 C22 1.39(2) . ?
C22 C24 1.43(2) . ?
C16 C17 1.39(2) . ?
C3S O1S 1.13(7) 2_585 ?
C3S C4S 1.448(14) . ?
C3S C2S 1.51(2) . ?
C1S O1S 1.32(2) . ?
C1S C2S 1.48(2) . ?
C1S O1S 1.50(6) 2_585 ?
C1S C1S 2.03(9) 2_585 ?
C2S O1S 1.14(7) 2_585 ?

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
O5 Dy1 O3 173.5(3) . . ?
O5 Dy1 O4 98.4(3) . . ?
O3 Dy1 O4 86.5(3) . . ?
O5 Dy1 O2 84.1(3) . . ?
O3 Dy1 O2 89.5(3) . . ?
O4 Dy1 O2 147.4(3) . . ?
O5 Dy1 O1 85.8(3) . 2_666 ?
O3 Dy1 O1 99.7(3) . 2_666 ?
O4 Dy1 O1 72.7(3) . 2_666 ?
O2 Dy1 O1 139.8(3) . 2_666 ?
O5 Dy1 O1 101.1(3) . . ?
O3 Dy1 O1 78.6(3) . . ?
O4 Dy1 O1 130.1(3) . . ?
O2 Dy1 O1 80.4(3) . . ?
O1 Dy1 O1 63.6(2) 2_666 . ?
O5 Dy1 N1 90.3(3) . . ?
O3 Dy1 N1 87.0(3) . . ?
O4 Dy1 N1 74.1(3) . . ?
O2 Dy1 N1 73.3(3) . . ?
O1 Dy1 N1 145.6(2) 2_666 . ?
O1 Dy1 N1 150.1(2) . . ?
C2 Fe1 C1 89.2(5) . . ?
C2 Fe1 N3 92.2(4) . . ?
C1 Fe1 N3 91.2(4) . . ?
C2 Fe1 N6 91.6(4) . . ?
C1 Fe1 N6 94.2(5) . . ?
N3 Fe1 N6 173.5(4) . . ?
C2 Fe1 N4 174.9(5) . . ?
C1 Fe1 N4 91.5(4) . . ?
N3 Fe1 N4 82.8(4) . . ?
N6 Fe1 N4 93.4(4) . . ?
C2 Fe1 N5 91.4(4) . . ?
C1 Fe1 N5 176.0(4) . . ?
N3 Fe1 N5 92.8(4) . . ?
N6 Fe1 N5 81.8(4) . . ?
N4 Fe1 N5 88.3(4) . . ?
O3A S1A O2A 116.4(5) . . ?
O3A S1A O1A 113.0(5) . . ?
O2A S1A O1A 115.8(5) . . ?
O3A S1A C1A 103.4(6) . . ?
O2A S1A C1A 104.1(5) . . ?
O1A S1A C1A 101.4(6) . . ?
O7A S3A O8A 116.2(7) . . ?
O7A S3A O9A 114.6(6) . . ?
O8A S3A O9A 114.8(6) . . ?
O7A S3A C3A 106.0(10) . . ?
O8A S3A C3A 100.8(10) . . ?
O9A S3A C3A 101.8(9) . . ?
O4A S2A O6A 113.8(6) . . ?
O4A S2A O5A 114.7(9) . . ?
O6A S2A O5A 115.1(8) . . ?
O4A S2A C2A 106.1(9) . . ?
O6A S2A C2A 105.1(7) . . ?
O5A S2A C2A 100.0(9) . . ?
C29 O1 Dy1 120.8(6) . 2_666 ?
C29 O1 Dy1 122.8(6) . . ?
Dy1 O1 Dy1 116.4(2) 2_666 . ?
C49 O5 Dy1 151.6(8) . . ?
C34 O2 Dy1 144.9(9) . . ?
C44 O4 Dy1 151.0(9) . . ?
C1 N1 Dy1 142.2(8) . . ?
C39 O3 Dy1 144.5(8) . . ?
C36 N8 C32 120.6(10) . . ?
C37 N9 C41 122.8(11) . . ?
C31 N7 C27 121.7(9) . . ?
C47 N11 C51 120.4(11) . . ?
C14 N4 C11 118.6(11) . . ?
C14 N4 Fe1 130.3(9) . . ?
C11 N4 Fe1 110.9(8) . . ?
C42 N10 C46 120.4(12) . . ?
C3 N3 C7 117.0(10) . . ?
C3 N3 Fe1 129.5(8) . . ?
C7 N3 Fe1 113.5(8) . . ?
C26 N6 C23 118.6(11) . . ?
C26 N6 Fe1 127.7(8) . . ?
C23 N6 Fe1 113.6(8) . . ?
N7 C31 C30 121.7(11) . . ?
C31 C30 C29 118.3(11) . . ?
C27 C28 C29 119.9(11) . . ?
C34 C33 C32 121.0(11) . . ?
O2 C34 C33 122.9(12) . . ?
O2 C34 C35 119.5(12) . . ?
C33 C34 C35 117.5(10) . . ?
C15 N5 C19 117.3(11) . . ?
C15 N5 Fe1 130.7(9) . . ?
C19 N5 Fe1 111.9(8) . . ?
N2 C2 Fe1 178.6(11) . . ?
N8 C36 C35 123.1(11) . . ?
N7 C27 C28 120.3(11) . . ?
N1 C1 Fe1 176.7(10) . . ?
N8 C32 C33 118.6(12) . . ?
O4 C44 C43 120.3(13) . . ?
O4 C44 C45 119.6(13) . . ?
C43 C44 C45 120.0(12) . . ?
O3 C39 C38 122.0(11) . . ?
O3 C39 C40 119.1(12) . . ?
C38 C39 C40 118.7(11) . . ?
O1 C29 C30 121.3(10) . . ?
O1 C29 C28 120.8(10) . . ?
C30 C29 C28 118.0(9) . . ?
N3 C7 C6 124.4(12) . . ?
N3 C7 C11 115.5(10) . . ?
C6 C7 C11 120.1(12) . . ?
O5 C49 C48 118.5(12) . . ?
O5 C49 C50 125.4(13) . . ?
C48 C49 C50 116.0(10) . . ?
C38 C37 N9 122.4(12) . . ?
C47 C48 C49 121.5(12) . . ?
C39 C40 C41 118.6(10) . . ?
N6 C26 C25 121.1(13) . . ?
C36 C35 C34 119.0(12) . . ?
C51 C50 C49 119.6(11) . . ?
C48 C47 N11 123.3(12) . . ?
N9 C41 C40 116.8(10) . . ?
N4 C11 C7 117.1(10) . . ?
N4 C11 C10 123.6(12) . . ?
C7 C11 C10 119.3(11) . . ?
N11 C51 C50 119.2(11) . . ?
C44 C45 C46 118.6(13) . . ?
N5 C19 C18 123.1(12) . . ?
N5 C19 C23 114.6(10) . . ?
C18 C19 C23 122.2(12) . . ?
N4 C14 C13 122.4(13) . . ?
C4 C5 C6 119.3(12) . . ?
C37 C38 C39 120.6(12) . . ?
F3A C1A F1A 106.3(11) . . ?
F3A C1A F2A 105.8(12) . . ?
F1A C1A F2A 105.4(11) . . ?
F3A C1A S1A 113.4(10) . . ?
F1A C1A S1A 111.8(10) . . ?
F2A C1A S1A 113.6(10) . . ?
N10 C42 C43 123.4(15) . . ?
C42 C43 C44 120.2(15) . . ?
N3 C3 C4 123.4(13) . . ?
N10 C46 C45 117.4(13) . . ?
N6 C23 C19 117.5(11) . . ?
N6 C23 C22 124.8(12) . . ?
C19 C23 C22 117.6(11) . . ?
N5 C15 C16 123.2(13) . . ?
C19 C18 C17 118.2(13) . . ?
C19 C18 C20 117.5(14) . . ?
C17 C18 C20 124.3(13) . . ?
C24 C25 C26 121.0(14) . . ?
C9 C10 C11 118.8(13) . . ?
C9 C10 C12 126.1(13) . . ?
C11 C10 C12 115.1(12) . . ?
C8 C6 C7 120.0(14) . . ?
C8 C6 C5 123.2(13) . . ?
C7 C6 C5 116.8(12) . . ?
C13 C12 C10 121.1(13) . . ?
C5 C4 C3 119.1(14) . . ?
C8 C9 C10 121.4(12) . . ?
C20 C21 C22 123.5(14) . . ?
C21 C22 C24 126.0(13) . . ?
C21 C22 C23 118.7(14) . . ?
C24 C22 C23 115.0(12) . . ?
C12 C13 C14 119.2(14) . . ?
C25 C24 C22 119.3(13) . . ?
C17 C16 C15 119.2(14) . . ?
C9 C8 C6 120.4(14) . . ?
C16 C17 C18 118.8(13) . . ?
C21 C20 C18 120.4(14) . . ?
F5A C2A F6A 107.4(15) . . ?
F5A C2A F4A 109.5(14) . . ?
F6A C2A F4A 99.4(14) . . ?
F5A C2A S2A 109.6(14) . . ?
F6A C2A S2A 115.5(13) . . ?
F4A C2A S2A 114.7(11) . . ?
F7A C3A F9A 108.7(19) . . ?
F7A C3A F8A 110(2) . . ?
F9A C3A F8A 107.0(18) . . ?
F7A C3A S3A 116.6(17) . . ?
F9A C3A S3A 109.9(15) . . ?
F8A C3A S3A 104.0(15) . . ?
O1S C3S C4S 144(6) 2_585 . ?
O1S C3S C2S 49(4) 2_585 . ?
C4S C3S C2S 110.9(16) . . ?
O1S C1S C2S 120(2) . . ?
O1S C1S O1S 88(4) . 2_585 ?
C2S C1S O1S 45(3) . 2_585 ?
O1S C1S C1S 48(2) . 2_585 ?
C2S C1S C1S 78(2) . 2_585 ?
O1S C1S C1S 40(2) 2_585 2_585 ?
O1S C2S C1S 69(3) 2_585 . ?
O1S C2S C3S 48(3) 2_585 . ?
C1S C2S C3S 114(2) . . ?
C3S O1S C2S 83(5) 2_585 2_585 ?
C3S O1S C1S 123(5) 2_585 . ?
C2S O1S C1S 134(6) 2_585 . ?
C3S O1S C1S 145(7) 2_585 2_585 ?
C2S O1S C1S 67(3) 2_585 2_585 ?
C1S O1S C1S 92(4) . 2_585 ?



# 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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2320628'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-02-25 downloaded from the CCDC.
;

_audit_creation_date             2023-02-13T10:29:26-00:00
_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 Fe2 N22 O10, 6(C F3 O3 S), 2(C H4 O)'
_chemical_formula_sum            'C110 H90 Dy2 F18 Fe2 N22 O30 S6'
_chemical_formula_weight         3171.11

#----------------------------------------------------------------------------#
#                   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                   12.730(2)
_cell_length_b                   14.823(3)
_cell_length_c                   18.736(3)
_cell_angle_alpha                66.810(5)
_cell_angle_beta                 83.324(5)
_cell_angle_gamma                71.290(5)
_cell_volume                     3077.9(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33571
_cell_measurement_theta_min      2.851
_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          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1586

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

_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6424
_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  0.023
_diffrn_reflns_av_unetI/netI     0.024
_diffrn_reflns_number            33571
_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         2.851
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             10847
_reflns_number_gt                10399
_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)+(0.0170P)²+3.8667P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10847
_refine_ls_number_parameters     874
_refine_ls_number_restraints     26
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0513
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.062

#----------------------------------------------------------------------------#
#                   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'
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 0.37572(2) 0.47009(2) 0.57729(2) 0.01069(4) Uani 1 1 d . . . . .
Fe1 Fe 0.20690(2) 0.33596(2) 0.85539(2) 0.01345(7) Uani 1 1 d . . . . .
S2A S 0.20834(5) 1.12998(4) 0.47134(3) 0.01844(12) Uani 1 1 d . . . . .
S1A S 0.53422(5) -0.26658(5) 0.81901(4) 0.02454(13) Uani 1 1 d . . . . .
S3A S 0.01875(5) 1.02816(5) 0.75594(4) 0.02608(14) Uani 1 1 d . . . . .
O4 O 0.44111(13) 0.29598(11) 0.63872(9) 0.0177(3) Uani 1 1 d . . . . .
O5 O 0.26544(13) 0.47769(12) 0.48951(9) 0.0185(3) Uani 1 1 d . . . . .
O2 O 0.24355(12) 0.61840(11) 0.57531(9) 0.0180(3) Uani 1 1 d . . . . .
O3 O 0.46922(13) 0.47950(12) 0.66627(9) 0.0189(3) Uani 1 1 d . . . . .
O1 O 0.46804(12) 0.59220(11) 0.49565(9) 0.0153(3) Uani 1 1 d . . . . .
F5A F 0.27621(13) 1.27336(12) 0.36036(9) 0.0362(4) Uani 1 1 d . . . . .
O6A O 0.15031(14) 1.20446(12) 0.50446(10) 0.0260(4) Uani 1 1 d . . . . .
O4A O 0.14990(14) 1.06203(13) 0.46984(11) 0.0265(4) Uani 1 1 d . . . . .
F4A F 0.12161(14) 1.26179(13) 0.33499(9) 0.0439(4) Uani 1 1 d . . . . .
O5A O 0.32413(13) 1.07821(12) 0.49537(10) 0.0235(4) Uani 1 1 d . . . . .
N3 N 0.16366(15) 0.47321(15) 0.86064(11) 0.0174(4) Uani 1 1 d . . . . .
N4 N 0.18661(15) 0.29273(15) 0.97056(11) 0.0166(4) Uani 1 1 d . . . . .
F6A F 0.27443(15) 1.14772(13) 0.33003(9) 0.0430(4) Uani 1 1 d . . . . .
F7A F -0.09967(14) 0.96285(15) 0.69304(12) 0.0494(5) Uani 1 1 d . . . . .
N5 N 0.36784(15) 0.30790(15) 0.87490(10) 0.0168(4) Uani 1 1 d . . . . .
F9A F -0.19587(13) 1.06295(14) 0.74848(12) 0.0486(5) Uani 1 1 d . . . . .
O3A O 0.55491(15) -0.20718(14) 0.85789(11) 0.0319(4) Uani 1 1 d . . . . .
N6 N 0.25870(15) 0.19190(14) 0.86272(10) 0.0159(4) Uani 1 1 d . . . . .
N8 N 0.16236(16) 0.86282(15) 0.64017(11) 0.0202(4) Uani 1 1 d . . . . .
H8 H 0.146684 0.916182 0.651922 0.024 Uiso 1 1 calc R U . . .
N7 N 0.39891(16) 0.87838(14) 0.49856(12) 0.0208(4) Uani 1 1 d . . . . .
H7 H 0.383505 0.938572 0.499915 0.025 Uiso 1 1 calc R U . . .
N1 N 0.24059(15) 0.41553(14) 0.67984(11) 0.0166(4) Uani 1 1 d . . . . .
O1A O 0.62768(18) -0.34452(16) 0.80948(13) 0.0453(5) Uani 1 1 d . . . . .
F8A F -0.12071(19) 1.12592(17) 0.63957(12) 0.0728(7) Uani 1 1 d . . . . .
O2A O 0.46377(18) -0.20646(14) 0.75086(12) 0.0422(5) Uani 1 1 d . . . . .
O9A O 0.10345(16) 1.02021(17) 0.69927(14) 0.0448(6) Uani 1 1 d . . . . .
N2 N -0.03202(17) 0.35781(16) 0.82513(12) 0.0246(5) Uani 1 1 d . . . . .
N9 N 0.77441(16) 0.37960(15) 0.76342(11) 0.0207(4) Uani 1 1 d . . . . .
H9 H 0.838929 0.358603 0.78432 0.025 Uiso 1 1 calc R U . . .
C34 C 0.21645(18) 0.69303(17) 0.59859(13) 0.0157(5) Uani 1 1 d . . . . .
C35 C 0.28467(19) 0.70051(18) 0.64981(13) 0.0185(5) Uani 1 1 d . . . . .
H35 H 0.34905 0.647176 0.670667 0.022 Uiso 1 1 calc R U . . .
C1 C 0.22780(17) 0.38556(16) 0.74681(13) 0.0148(4) Uani 1 1 d . . . . .
N11 N -0.02886(17) 0.59207(17) 0.37455(12) 0.0261(5) Uani 1 1 d . . . . .
H11 H -0.090816 0.616022 0.349746 0.031 Uiso 1 1 calc R U . . .
C44 C 0.43194(18) 0.20592(17) 0.65990(12) 0.0155(4) Uani 1 1 d . . . . .
O7A O -0.00649(17) 1.12102(17) 0.77006(15) 0.0508(6) Uani 1 1 d . . . . .
F1A F 0.4146(2) -0.39233(17) 0.85531(13) 0.0769(7) Uani 1 1 d . . . . .
C30 C 0.51654(19) 0.70792(17) 0.53500(13) 0.0187(5) Uani 1 1 d . . . . .
H30 H 0.580123 0.657333 0.560581 0.022 Uiso 1 1 calc R U . . .
C3 C 0.1404(2) 0.56594(18) 0.80290(15) 0.0242(5) Uani 1 1 d . . . . .
H3 H 0.143655 0.56982 0.751969 0.029 Uiso 1 1 calc R U . . .
C14 C 0.19216(19) 0.20075(19) 1.02483(13) 0.0217(5) Uani 1 1 d . . . . .
H14 H 0.200785 0.146343 1.009436 0.026 Uiso 1 1 calc R U . . .
C28 C 0.35259(19) 0.76509(17) 0.45714(13) 0.0172(5) Uani 1 1 d . . . . .
H28 H 0.305393 0.75326 0.429765 0.021 Uiso 1 1 calc R U . . .
C33 C 0.11601(18) 0.77567(17) 0.57272(13) 0.0184(5) Uani 1 1 d . . . . .
H33 H 0.066387 0.773118 0.541357 0.022 Uiso 1 1 calc R U . . .
C39 C 0.56621(18) 0.44751(17) 0.69672(12) 0.0156(4) Uani 1 1 d . . . . .
C49 C 0.17195(18) 0.51463(17) 0.45304(12) 0.0149(4) Uani 1 1 d . . . . .
C38 C 0.60338(19) 0.50906(18) 0.72384(13) 0.0188(5) Uani 1 1 d . . . . .
H38 H 0.557199 0.573885 0.719755 0.023 Uiso 1 1 calc R U . . .
N10 N 0.42188(19) 0.00761(16) 0.70116(12) 0.0270(5) Uani 1 1 d . . . . .
H10 H 0.419255 -0.053921 0.71324 0.032 Uiso 1 1 calc R U . . .
C43 C 0.5179(2) 0.11771(17) 0.70340(13) 0.0196(5) Uani 1 1 d . . . . .
H43 H 0.579471 0.126054 0.719332 0.023 Uiso 1 1 calc R U . . .
C2 C 0.05793(19) 0.35058(17) 0.83746(12) 0.0157(5) Uani 1 1 d . . . . .
C15 C 0.42113(19) 0.36869(19) 0.88093(13) 0.0208(5) Uani 1 1 d . . . . .
H15 H 0.381449 0.436729 0.872677 0.025 Uiso 1 1 calc R U . . .
C11 C 0.17024(18) 0.37187(18) 0.99465(13) 0.0181(5) Uani 1 1 d . . . . .
C19 C 0.42891(18) 0.20871(18) 0.88614(12) 0.0170(5) Uani 1 1 d . . . . .
C29 C 0.44681(18) 0.68478(16) 0.49593(13) 0.0157(5) Uani 1 1 d . . . . .
C27 C 0.33059(19) 0.86008(17) 0.45971(13) 0.0192(5) Uani 1 1 d . . . . .
H27 H 0.267963 0.912588 0.434458 0.023 Uiso 1 1 calc R U . . .
C10 C 0.16215(19) 0.3604(2) 1.07302(14) 0.0249(5) Uani 1 1 d . . . . .
C31 C 0.49085(19) 0.80450(18) 0.53534(14) 0.0215(5) Uani 1 1 d . . . . .
H31 H 0.537167 0.819422 0.561155 0.026 Uiso 1 1 calc R U . . .
C40 C 0.64164(19) 0.34901(17) 0.70549(13) 0.0188(5) Uani 1 1 d . . . . .
H40 H 0.62141 0.305862 0.688362 0.023 Uiso 1 1 calc R U . . .
C36 C 0.25639(19) 0.78504(18) 0.66846(14) 0.0202(5) Uani 1 1 d . . . . .
H36 H 0.302529 0.789375 0.701224 0.024 Uiso 1 1 calc R U . . .
C37 C 0.70624(19) 0.47341(18) 0.75575(14) 0.0210(5) Uani 1 1 d . . . . .
H37 H 0.730089 0.514818 0.772679 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1115(2) 0.6572(2) 0.81622(16) 0.0298(6) Uani 1 1 d . . . . .
H4 H 0.094466 0.720236 0.774482 0.036 Uiso 1 1 calc R U . . .
C45 C 0.3389(2) 0.18669(19) 0.64031(14) 0.0218(5) Uani 1 1 d . . . . .
H45 H 0.279435 0.241516 0.612774 0.026 Uiso 1 1 calc R U . . .
C41 C 0.74298(19) 0.31789(18) 0.73876(13) 0.0208(5) Uani 1 1 d . . . . .
H41 H 0.791354 0.253193 0.744637 0.025 Uiso 1 1 calc R U . . .
C48 C 0.1242(2) 0.45058(19) 0.43676(14) 0.0229(5) Uani 1 1 d . . . . .
H48 H 0.1607 0.380403 0.452533 0.027 Uiso 1 1 calc R U . . .
O8A O 0.0266(2) 0.93545(19) 0.82216(14) 0.0663(8) Uani 1 1 d . . . . .
C32 C 0.09256(19) 0.85789(17) 0.59363(13) 0.0192(5) Uani 1 1 d . . . . .
H32 H 0.027473 0.911645 0.575653 0.023 Uiso 1 1 calc R U . . .
C8 C 0.1242(2) 0.5451(2) 1.03326(16) 0.0305(6) Uani 1 1 d . . . . .
H8A H 0.109068 0.602244 1.046404 0.037 Uiso 1 1 calc R U . . .
C23 C 0.36963(19) 0.14546(18) 0.87991(12) 0.0174(5) Uani 1 1 d . . . . .
C6 C 0.13034(19) 0.5588(2) 0.95278(15) 0.0246(5) Uani 1 1 d . . . . .
C46 C 0.3363(2) 0.0882(2) 0.66170(14) 0.0279(6) Uani 1 1 d . . . . .
H46 H 0.274766 0.076455 0.648914 0.033 Uiso 1 1 calc R U . . .
C50 C 0.11072(19) 0.62059(18) 0.42747(14) 0.0215(5) Uani 1 1 d . . . . .
H50 H 0.138196 0.66587 0.437037 0.026 Uiso 1 1 calc R U . . .
C42 C 0.5113(2) 0.02153(18) 0.72200(14) 0.0239(5) Uani 1 1 d . . . . .
H42 H 0.569103 -0.0353 0.749412 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1856(2) 0.1821(2) 1.10422(14) 0.0283(6) Uani 1 1 d . . . . .
H13 H 0.190234 0.116362 1.140435 0.034 Uiso 1 1 calc R U . . .
C7 C 0.15563(18) 0.47089(18) 0.93456(13) 0.0181(5) Uani 1 1 d . . . . .
C26 C 0.2007(2) 0.13463(18) 0.85556(13) 0.0201(5) Uani 1 1 d . . . . .
H26 H 0.125866 0.165029 0.842263 0.024 Uiso 1 1 calc R U . . .
C18 C 0.54308(19) 0.16858(19) 0.90311(13) 0.0218(5) Uani 1 1 d . . . . .
C51 C 0.0122(2) 0.6567(2) 0.38906(14) 0.0268(6) Uani 1 1 d . . . . .
H51 H -0.027159 0.726345 0.372709 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3599(2) -0.01642(19) 0.88560(14) 0.0249(5) Uani 1 1 d . . . . .
H24 H 0.391961 -0.085685 0.893909 0.03 Uiso 1 1 calc R U . . .
C22 C 0.4243(2) 0.04178(18) 0.89143(13) 0.0212(5) Uani 1 1 d . . . . .
C21 C 0.5409(2) 0.0028(2) 0.90762(14) 0.0258(5) Uani 1 1 d . . . . .
H21 H 0.578427 -0.065237 0.914619 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2493(2) 0.03036(18) 0.86748(14) 0.0238(5) Uani 1 1 d . . . . .
H25 H 0.206137 -0.007302 0.863043 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1082(2) 0.6545(2) 0.89027(17) 0.0295(6) Uani 1 1 d . . . . .
H5 H 0.091551 0.715059 0.899131 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1723(2) 0.2611(2) 1.12834(14) 0.0304(6) Uani 1 1 d . . . . .
H12 H 0.170122 0.248956 1.181039 0.036 Uiso 1 1 calc R U . . .
C3A C -0.1047(2) 1.0456(2) 0.70645(16) 0.0302(6) Uani 1 1 d . . . . .
C9 C 0.1399(2) 0.4515(2) 1.08998(16) 0.0316(6) Uani 1 1 d . . . . .
H9A H 0.136315 0.445312 1.141488 0.038 Uiso 1 1 calc R U . . .
C17 C 0.5955(2) 0.2352(2) 0.91015(14) 0.0263(6) Uani 1 1 d . . . . .
H17 H 0.670732 0.211977 0.922141 0.032 Uiso 1 1 calc R U . . .
F3A F 0.3570(2) -0.2750(2) 0.90317(19) 0.1110(12) Uani 1 1 d . . . . .
C16 C 0.5346(2) 0.3344(2) 0.89919(14) 0.0252(5) Uani 1 1 d . . . . .
H16 H 0.568318 0.378949 0.903845 0.03 Uiso 1 1 calc R U . . .
F2A F 0.5034(3) -0.4019(2) 0.95158(13) 0.1215(13) Uani 1 1 d . . . . .
C47 C 0.0255(2) 0.4910(2) 0.39823(15) 0.0272(6) Uani 1 1 d . . . . .
H47 H -0.004862 0.447876 0.388093 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5977(2) 0.0632(2) 0.91296(14) 0.0260(6) Uani 1 1 d . . . . .
H20 H 0.673546 0.035788 0.923218 0.031 Uiso 1 1 calc R U . . .
C2A C 0.2207(2) 1.2075(2) 0.36866(15) 0.0266(5) Uani 1 1 d . . . . .
C1A C 0.4467(4) -0.3363(3) 0.8853(2) 0.0644(12) Uani 1 1 d . . . . .
C2S C -0.0914(13) 1.1002(11) 0.9649(9) 0.119(6) Uani 0.5 1 d D U P A 1
H2S1 H -0.142275 1.125823 0.999426 0.143 Uiso 0.5 1 calc R U P A 1
H2S2 H -0.078482 1.156861 0.921057 0.143 Uiso 0.5 1 calc R U P A 1
H2S3 H -0.022573 1.056644 0.991705 0.143 Uiso 0.5 1 calc R U P A 1
O2S O -0.1362(5) 1.0440(6) 0.9395(4) 0.0826(19) Uani 0.5 1 d D U P A 1
H2S H -0.122127 0.984654 0.971313 0.124 Uiso 0.5 1 calc R U P A 1
O1S O -0.1304(6) 1.1100(6) 0.9291(4) 0.088(2) Uani 0.5 1 d D U P B 2
H1S H -0.081942 1.099051 0.898025 0.132 Uiso 0.5 1 calc R U P B 2
C1S C -0.0941(7) 1.1513(6) 0.9757(5) 0.063(2) Uani 0.5 1 d D U P B 2
H1S1 H -0.142294 1.149377 1.019285 0.075 Uiso 0.5 1 calc R U P B 2
H1S2 H -0.095945 1.221132 0.945141 0.075 Uiso 0.5 1 calc R U P B 2
H1S3 H -0.019715 1.110933 0.993836 0.075 Uiso 0.5 1 calc R U P B 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 2.2286(15) . ?
Dy1 O5 2.2312(15) . ?
Dy1 O4 2.2767(15) . ?
Dy1 O2 2.2897(15) . ?
Dy1 O1 2.4008(14) . ?
Dy1 O1 2.4207(15) 2_666 ?
Dy1 N1 2.4910(18) . ?
Fe1 C1 1.890(2) . ?
Fe1 C2 1.893(2) . ?
Fe1 N3 1.9694(19) . ?
Fe1 N6 1.9751(19) . ?
Fe1 N5 2.0030(19) . ?
Fe1 N4 2.0052(19) . ?
S2A O6A 1.4351(17) . ?
S2A O4A 1.4410(17) . ?
S2A O5A 1.4563(17) . ?
S2A C2A 1.830(3) . ?
S1A O1A 1.419(2) . ?
S1A O3A 1.4399(18) . ?
S1A O2A 1.444(2) . ?
S1A C1A 1.805(3) . ?
S3A O8A 1.427(2) . ?
S3A O7A 1.432(2) . ?
S3A O9A 1.433(2) . ?
S3A C3A 1.812(3) . ?
O4 C44 1.275(3) . ?
O5 C49 1.288(3) . ?
O2 C34 1.278(3) . ?
O3 C39 1.284(3) . ?
O1 C29 1.313(3) . ?
F5A C2A 1.333(3) . ?
F4A C2A 1.330(3) . ?
N3 C3 1.338(3) . ?
N3 C7 1.364(3) . ?
N4 C14 1.327(3) . ?
N4 C11 1.365(3) . ?
F6A C2A 1.333(3) . ?
F7A C3A 1.327(3) . ?
N5 C15 1.332(3) . ?
N5 C19 1.368(3) . ?
F9A C3A 1.337(3) . ?
N6 C26 1.341(3) . ?
N6 C23 1.371(3) . ?
N8 C36 1.351(3) . ?
N8 C32 1.352(3) . ?
N8 H8 0.86 . ?
N7 C27 1.347(3) . ?
N7 C31 1.347(3) . ?
N7 H7 0.86 . ?
N1 C1 1.165(3) . ?
F8A C3A 1.326(3) . ?
N2 C2 1.157(3) . ?
N9 C37 1.343(3) . ?
N9 C41 1.349(3) . ?
N9 H9 0.86 . ?
C34 C35 1.424(3) . ?
C34 C33 1.429(3) . ?
C35 C36 1.359(3) . ?
C35 H35 0.93 . ?
N11 C47 1.343(3) . ?
N11 C51 1.351(3) . ?
N11 H11 0.86 . ?
C44 C45 1.422(3) . ?
C44 C43 1.422(3) . ?
F1A C1A 1.347(4) . ?
C30 C31 1.365(3) . ?
C30 C29 1.409(3) . ?
C30 H30 0.93 . ?
C3 C4 1.398(3) . ?
C3 H3 0.93 . ?
C14 C13 1.399(3) . ?
C14 H14 0.93 . ?
C28 C27 1.364(3) . ?
C28 C29 1.410(3) . ?
C28 H28 0.93 . ?
C33 C32 1.358(3) . ?
C33 H33 0.93 . ?
C39 C38 1.419(3) . ?
C39 C40 1.424(3) . ?
C49 C48 1.416(3) . ?
C49 C50 1.419(3) . ?
C38 C37 1.357(3) . ?
C38 H38 0.93 . ?
N10 C42 1.344(3) . ?
N10 C46 1.348(3) . ?
N10 H10 0.86 . ?
C43 C42 1.356(3) . ?
C43 H43 0.93 . ?
C15 C16 1.403(3) . ?
C15 H15 0.93 . ?
C11 C10 1.405(3) . ?
C11 C7 1.424(3) . ?
C19 C18 1.404(3) . ?
C19 C23 1.422(3) . ?
C27 H27 0.93 . ?
C10 C12 1.401(4) . ?
C10 C9 1.441(4) . ?
C31 H31 0.93 . ?
C40 C41 1.358(3) . ?
C40 H40 0.93 . ?
C36 H36 0.93 . ?
C37 H37 0.93 . ?
C4 C5 1.368(4) . ?
C4 H4 0.93 . ?
C45 C46 1.364(3) . ?
C45 H45 0.93 . ?
C41 H41 0.93 . ?
C48 C47 1.359(4) . ?
C48 H48 0.93 . ?
C32 H32 0.93 . ?
C8 C9 1.343(4) . ?
C8 C6 1.436(4) . ?
C8 H8A 0.93 . ?
C23 C22 1.407(3) . ?
C6 C7 1.404(3) . ?
C6 C5 1.406(4) . ?
C46 H46 0.93 . ?
C50 C51 1.362(3) . ?
C50 H50 0.93 . ?
C42 H42 0.93 . ?
C13 C12 1.370(4) . ?
C13 H13 0.93 . ?
C26 C25 1.403(3) . ?
C26 H26 0.93 . ?
C18 C17 1.408(4) . ?
C18 C20 1.437(4) . ?
C51 H51 0.93 . ?
C24 C25 1.370(4) . ?
C24 C22 1.405(4) . ?
C24 H24 0.93 . ?
C22 C21 1.430(3) . ?
C21 C20 1.354(4) . ?
C21 H21 0.93 . ?
C25 H25 0.93 . ?
C5 H5 0.93 . ?
C12 H12 0.93 . ?
C9 H9A 0.93 . ?
C17 C16 1.369(4) . ?
C17 H17 0.93 . ?
F3A C1A 1.313(5) . ?
C16 H16 0.93 . ?
F2A C1A 1.347(5) . ?
C47 H47 0.93 . ?
C20 H20 0.93 . ?
C2S O2S 1.387(9) . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
O2S H2S 0.82 . ?
O1S C1S 1.429(11) . ?
O1S H1S 0.82 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?

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 172.80(5) . . ?
O3 Dy1 O4 86.71(6) . . ?
O5 Dy1 O4 98.89(6) . . ?
O3 Dy1 O2 88.69(6) . . ?
O5 Dy1 O2 84.14(6) . . ?
O4 Dy1 O2 146.20(5) . . ?
O3 Dy1 O1 79.60(6) . . ?
O5 Dy1 O1 99.87(6) . . ?
O4 Dy1 O1 130.63(5) . . ?
O2 Dy1 O1 81.06(5) . . ?
O3 Dy1 O1 98.40(6) . 2_666 ?
O5 Dy1 O1 87.67(5) . 2_666 ?
O4 Dy1 O1 72.29(5) . 2_666 ?
O2 Dy1 O1 141.46(5) . 2_666 ?
O1 Dy1 O1 63.37(6) . 2_666 ?
O3 Dy1 N1 88.31(6) . . ?
O5 Dy1 N1 89.07(6) . . ?
O4 Dy1 N1 72.44(6) . . ?
O2 Dy1 N1 73.97(6) . . ?
O1 Dy1 N1 152.47(5) . . ?
O1 Dy1 N1 143.59(5) 2_666 . ?
C1 Fe1 C2 88.78(9) . . ?
C1 Fe1 N3 94.23(9) . . ?
C2 Fe1 N3 91.31(8) . . ?
C1 Fe1 N6 91.57(8) . . ?
C2 Fe1 N6 92.70(9) . . ?
N3 Fe1 N6 173.02(8) . . ?
C1 Fe1 N5 91.37(8) . . ?
C2 Fe1 N5 175.02(9) . . ?
N3 Fe1 N5 93.64(8) . . ?
N6 Fe1 N5 82.32(8) . . ?
C1 Fe1 N4 175.75(8) . . ?
C2 Fe1 N4 93.00(8) . . ?
N3 Fe1 N4 81.88(8) . . ?
N6 Fe1 N4 92.20(8) . . ?
N5 Fe1 N4 87.19(7) . . ?
O6A S2A O4A 116.24(11) . . ?
O6A S2A O5A 114.81(10) . . ?
O4A S2A O5A 113.69(10) . . ?
O6A S2A C2A 104.04(11) . . ?
O4A S2A C2A 103.78(11) . . ?
O5A S2A C2A 101.88(11) . . ?
O1A S1A O3A 115.93(12) . . ?
O1A S1A O2A 114.07(13) . . ?
O3A S1A O2A 114.48(11) . . ?
O1A S1A C1A 104.31(17) . . ?
O3A S1A C1A 103.83(13) . . ?
O2A S1A C1A 101.92(18) . . ?
O8A S3A O7A 116.87(17) . . ?
O8A S3A O9A 115.08(16) . . ?
O7A S3A O9A 113.43(13) . . ?
O8A S3A C3A 102.75(13) . . ?
O7A S3A C3A 103.24(12) . . ?
O9A S3A C3A 102.88(13) . . ?
C44 O4 Dy1 151.87(15) . . ?
C49 O5 Dy1 151.28(14) . . ?
C34 O2 Dy1 146.28(14) . . ?
C39 O3 Dy1 142.37(14) . . ?
C29 O1 Dy1 123.61(12) . . ?
C29 O1 Dy1 119.24(12) . 2_666 ?
Dy1 O1 Dy1 116.63(6) . 2_666 ?
C3 N3 C7 117.0(2) . . ?
C3 N3 Fe1 129.33(16) . . ?
C7 N3 Fe1 113.71(15) . . ?
C14 N4 C11 117.3(2) . . ?
C14 N4 Fe1 130.28(16) . . ?
C11 N4 Fe1 112.31(15) . . ?
C15 N5 C19 117.2(2) . . ?
C15 N5 Fe1 130.27(16) . . ?
C19 N5 Fe1 112.49(15) . . ?
C26 N6 C23 117.3(2) . . ?
C26 N6 Fe1 129.33(16) . . ?
C23 N6 Fe1 113.32(15) . . ?
C36 N8 C32 120.9(2) . . ?
C36 N8 H8 119.6 . . ?
C32 N8 H8 119.6 . . ?
C27 N7 C31 121.47(19) . . ?
C27 N7 H7 119.3 . . ?
C31 N7 H7 119.3 . . ?
C1 N1 Dy1 142.87(16) . . ?
C37 N9 C41 120.9(2) . . ?
C37 N9 H9 119.6 . . ?
C41 N9 H9 119.6 . . ?
O2 C34 C35 122.6(2) . . ?
O2 C34 C33 121.3(2) . . ?
C35 C34 C33 116.1(2) . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
N1 C1 Fe1 179.51(19) . . ?
C47 N11 C51 121.1(2) . . ?
C47 N11 H11 119.5 . . ?
C51 N11 H11 119.5 . . ?
O4 C44 C45 123.1(2) . . ?
O4 C44 C43 120.8(2) . . ?
C45 C44 C43 116.0(2) . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 120 . . ?
C29 C30 H30 120 . . ?
N3 C3 C4 122.5(2) . . ?
N3 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
N4 C14 C13 122.8(2) . . ?
N4 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C32 C33 C34 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
O3 C39 C38 121.2(2) . . ?
O3 C39 C40 122.2(2) . . ?
C38 C39 C40 116.5(2) . . ?
O5 C49 C48 121.3(2) . . ?
O5 C49 C50 122.5(2) . . ?
C48 C49 C50 116.2(2) . . ?
C37 C38 C39 120.0(2) . . ?
C37 C38 H38 120 . . ?
C39 C38 H38 120 . . ?
C42 N10 C46 121.3(2) . . ?
C42 N10 H10 119.3 . . ?
C46 N10 H10 119.3 . . ?
C42 C43 C44 120.9(2) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
N2 C2 Fe1 178.0(2) . . ?
N5 C15 C16 122.8(2) . . ?
N5 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
N4 C11 C10 123.7(2) . . ?
N4 C11 C7 115.70(19) . . ?
C10 C11 C7 120.5(2) . . ?
N5 C19 C18 123.8(2) . . ?
N5 C19 C23 115.9(2) . . ?
C18 C19 C23 120.3(2) . . ?
O1 C29 C30 121.6(2) . . ?
O1 C29 C28 121.0(2) . . ?
C30 C29 C28 117.4(2) . . ?
N7 C27 C28 120.5(2) . . ?
N7 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C12 C10 C11 116.9(2) . . ?
C12 C10 C9 125.3(2) . . ?
C11 C10 C9 117.8(2) . . ?
N7 C31 C30 120.5(2) . . ?
N7 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C41 C40 C39 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
N8 C36 C35 121.0(2) . . ?
N8 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
N9 C37 C38 121.4(2) . . ?
N9 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
N9 C41 C40 120.9(2) . . ?
N9 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C47 C48 C49 120.4(2) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
N8 C32 C33 121.0(2) . . ?
N8 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C9 C8 C6 121.5(2) . . ?
C9 C8 H8A 119.3 . . ?
C6 C8 H8A 119.3 . . ?
N6 C23 C22 123.6(2) . . ?
N6 C23 C19 115.9(2) . . ?
C22 C23 C19 120.5(2) . . ?
C7 C6 C5 117.1(2) . . ?
C7 C6 C8 118.1(2) . . ?
C5 C6 C8 124.8(2) . . ?
N10 C46 C45 120.8(2) . . ?
N10 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C51 C50 C49 120.7(2) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
N10 C42 C43 120.6(2) . . ?
N10 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C12 C13 C14 119.7(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N3 C7 C6 124.0(2) . . ?
N3 C7 C11 115.5(2) . . ?
C6 C7 C11 120.4(2) . . ?
N6 C26 C25 122.2(2) . . ?
N6 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C19 C18 C17 117.0(2) . . ?
C19 C18 C20 118.3(2) . . ?
C17 C18 C20 124.8(2) . . ?
N11 C51 C50 120.4(2) . . ?
N11 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C25 C24 C22 119.0(2) . . ?
C25 C24 H24 120.5 . . ?
C22 C24 H24 120.5 . . ?
C24 C22 C23 117.3(2) . . ?
C24 C22 C21 124.4(2) . . ?
C23 C22 C21 118.3(2) . . ?
C20 C21 C22 121.3(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C13 C12 C10 119.5(2) . . ?
C13 C12 H12 120.2 . . ?
C10 C12 H12 120.2 . . ?
F8A C3A F7A 108.9(2) . . ?
F8A C3A F9A 106.8(2) . . ?
F7A C3A F9A 106.1(2) . . ?
F8A C3A S3A 111.02(18) . . ?
F7A C3A S3A 111.98(19) . . ?
F9A C3A S3A 111.85(19) . . ?
C8 C9 C10 121.7(2) . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
C16 C17 C18 119.4(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N11 C47 C48 121.1(2) . . ?
N11 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C21 C20 C18 121.3(2) . . ?
C21 C20 H20 119.3 . . ?
C18 C20 H20 119.3 . . ?
F4A C2A F5A 107.7(2) . . ?
F4A C2A F6A 107.7(2) . . ?
F5A C2A F6A 108.1(2) . . ?
F4A C2A S2A 111.49(17) . . ?
F5A C2A S2A 110.91(17) . . ?
F6A C2A S2A 110.82(18) . . ?
F3A C1A F2A 108.0(3) . . ?
F3A C1A F1A 107.9(4) . . ?
F2A C1A F1A 107.5(3) . . ?
F3A C1A S1A 112.4(3) . . ?
F2A C1A S1A 109.6(3) . . ?
F1A C1A S1A 111.3(2) . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2S O2S H2S 109.5 . . ?
C1S O1S H1S 109.5 . . ?
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 . . ?



# END of CIF
