# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2222626'
loop_
_audit_author_name
_audit_author_address
'Anastasios J. Tasiopoulos'
;University of Cyprus 
Cyprus
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H45 Cl Fe2 Gd N7 O15, C2 H3 N'
_chemical_formula_sum            'C58 H48 Cl Fe2 Gd N8 O15'
_chemical_formula_weight         1401.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.2025(13)
_cell_length_b                   13.6502(5)
_cell_length_c                   23.4533(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.603(3)
_cell_angle_gamma                90
_cell_volume                     11552.6(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    104.3(6)
_cell_measurement_reflns_used    7650
_cell_measurement_theta_min      3.8870
_cell_measurement_theta_max      73.4070

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             5640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    12.356
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.577
_oxdiff_exptl_absorpt_empirical_full_max 2.492
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      104.3(6)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            21252
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.462
_diffrn_reflns_theta_max         66.991
_diffrn_reflns_theta_full        66.991
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10272
_reflns_number_gt                8520
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10272
_refine_ls_number_parameters     767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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
Gd1 Gd 0.34772(2) 0.51717(2) 0.46740(2) 0.02376(9) Uani 1 1 d . . . . .
Fe1 Fe 0.38932(2) 0.51847(5) 0.60531(3) 0.02195(15) Uani 1 1 d . . . . .
Fe2 Fe 0.41109(2) 0.68710(5) 0.38646(3) 0.02794(16) Uani 1 1 d . . . . .
Cl1 Cl 0.44227(3) 0.50854(8) 0.66630(5) 0.0302(2) Uani 1 1 d . . . . .
O1 O 0.40550(8) 0.5404(2) 0.52873(12) 0.0235(6) Uani 1 1 d . . . . .
O2 O 0.39090(8) 0.6503(2) 0.45842(12) 0.0263(6) Uani 1 1 d . . . . .
O3 O 0.33772(8) 0.5171(2) 0.56611(12) 0.0229(6) Uani 1 1 d . . . . .
O4 O 0.27405(9) 0.5155(2) 0.57717(14) 0.0274(7) Uani 1 1 d . . . . .
O5 O 0.41628(10) 0.8245(3) 0.40438(14) 0.0371(8) Uani 1 1 d . . . . .
O6 O 0.43924(13) 0.9755(3) 0.3796(2) 0.0560(11) Uani 1 1 d . . . . .
O7 O 0.38816(8) 0.3744(2) 0.59616(13) 0.0283(7) Uani 1 1 d . . . . .
O8 O 0.36035(9) 0.3582(2) 0.50779(13) 0.0299(7) Uani 1 1 d . . . . .
O9 O 0.38761(9) 0.4559(3) 0.40262(14) 0.0327(7) Uani 1 1 d . . . . .
O10 O 0.42137(9) 0.5534(3) 0.35101(14) 0.0321(7) Uani 1 1 d . . . . .
O11 O 0.36242(10) 0.6965(3) 0.34216(14) 0.0402(8) Uani 1 1 d . . . . .
O12 O 0.32224(10) 0.6041(3) 0.38540(13) 0.0343(7) Uani 1 1 d . . . . .
O13 O 0.31293(9) 0.3995(3) 0.40005(14) 0.0363(8) Uani 1 1 d . . . . .
O14 O 0.28014(10) 0.4821(3) 0.45630(15) 0.0370(8) Uani 1 1 d . . . . .
O15 O 0.25357(12) 0.4217(4) 0.37794(19) 0.0654(14) Uani 1 1 d . . . . .
N1 N 0.39654(10) 0.6777(3) 0.60268(15) 0.0262(8) Uani 1 1 d . . . . .
N2 N 0.46058(11) 0.6547(3) 0.43952(16) 0.0292(8) Uani 1 1 d . . . . .
N3 N 0.35299(10) 0.5421(3) 0.67294(16) 0.0258(8) Uani 1 1 d . . . . .
N4 N 0.31602(10) 0.6725(3) 0.51066(15) 0.0270(8) Uani 1 1 d . . . . .
N5 N 0.43441(12) 0.7461(3) 0.31139(17) 0.0375(10) Uani 1 1 d . . . . .
N6 N 0.3577(3) 0.9558(10) 0.3948(4) 0.140(5) Uani 1 1 d . . . . .
N7 N 0.28138(12) 0.4332(4) 0.41085(19) 0.0436(11) Uani 1 1 d . . . . .
N8 N 0.5551(3) 0.8956(8) 0.4367(4) 0.121(3) Uani 1 1 d . . . . .
C1 C 0.39209(14) 0.7427(4) 0.6449(2) 0.0352(11) Uani 1 1 d . . . . .
H1 H 0.384956 0.719460 0.679682 0.042 Uiso 1 1 calc R U . . .
C2 C 0.39756(17) 0.8410(4) 0.6391(2) 0.0439(13) Uani 1 1 d . . . . .
H2 H 0.394215 0.883683 0.669146 0.053 Uiso 1 1 calc R U . . .
C3 C 0.40829(18) 0.8761(4) 0.5870(2) 0.0462(14) Uani 1 1 d . . . . .
H3 H 0.412009 0.942764 0.581731 0.055 Uiso 1 1 calc R U . . .
C4 C 0.41335(14) 0.8101(4) 0.5431(2) 0.0350(11) Uani 1 1 d . . . . .
H4 H 0.420385 0.831623 0.507975 0.042 Uiso 1 1 calc R U . . .
C5 C 0.40764(12) 0.7120(3) 0.55322(18) 0.0261(9) Uani 1 1 d . . . . .
C6 C 0.41403(12) 0.6334(3) 0.50793(18) 0.0251(9) Uani 1 1 d . . . . .
C7 C 0.45477(12) 0.6349(3) 0.49439(19) 0.0264(9) Uani 1 1 d . . . . .
C8 C 0.48381(13) 0.6173(4) 0.5348(2) 0.0317(10) Uani 1 1 d . . . . .
H8 H 0.479600 0.606196 0.572863 0.038 Uiso 1 1 calc R U . . .
C9 C 0.51943(14) 0.6165(4) 0.5171(2) 0.0374(11) Uani 1 1 d . . . . .
H9 H 0.539477 0.603763 0.543423 0.045 Uiso 1 1 calc R U . . .
C10 C 0.52526(14) 0.6345(4) 0.4606(2) 0.0367(11) Uani 1 1 d . . . . .
H10 H 0.549045 0.633808 0.448223 0.044 Uiso 1 1 calc R U . . .
C11 C 0.49521(13) 0.6535(4) 0.4233(2) 0.0336(10) Uani 1 1 d . . . . .
H11 H 0.498915 0.666059 0.385161 0.040 Uiso 1 1 calc R U . . .
C12 C 0.36266(13) 0.5352(4) 0.72937(19) 0.0309(10) Uani 1 1 d . . . . .
H12 H 0.387130 0.520934 0.741705 0.037 Uiso 1 1 calc R U . . .
C13 C 0.33702(14) 0.5488(4) 0.76974(19) 0.0315(10) Uani 1 1 d . . . . .
H13 H 0.344292 0.544881 0.808616 0.038 Uiso 1 1 calc R U . . .
C14 C 0.30087(14) 0.5682(4) 0.7514(2) 0.0347(11) Uani 1 1 d . . . . .
H14 H 0.283218 0.575885 0.777715 0.042 Uiso 1 1 calc R U . . .
C15 C 0.29068(13) 0.5762(4) 0.6929(2) 0.0323(10) Uani 1 1 d . . . . .
H15 H 0.266402 0.590693 0.679567 0.039 Uiso 1 1 calc R U . . .
C16 C 0.31773(12) 0.5621(3) 0.65520(18) 0.0262(9) Uani 1 1 d . . . . .
C17 C 0.30895(12) 0.5633(3) 0.58966(18) 0.0252(9) Uani 1 1 d . . . . .
C18 C 0.30291(12) 0.6648(3) 0.56302(18) 0.0257(9) Uani 1 1 d . . . . .
C19 C 0.28409(13) 0.7400(4) 0.5868(2) 0.0320(10) Uani 1 1 d . . . . .
H19 H 0.275658 0.733035 0.623022 0.038 Uiso 1 1 calc R U . . .
C20 C 0.27778(14) 0.8264(4) 0.5564(2) 0.0357(11) Uani 1 1 d . . . . .
H20 H 0.264811 0.877799 0.571557 0.043 Uiso 1 1 calc R U . . .
C21 C 0.29113(14) 0.8343(4) 0.5035(2) 0.0357(11) Uani 1 1 d . . . . .
H21 H 0.287174 0.891037 0.481906 0.043 Uiso 1 1 calc R U . . .
C22 C 0.31038(14) 0.7572(4) 0.48283(19) 0.0320(10) Uani 1 1 d . . . . .
H22 H 0.320046 0.764364 0.447505 0.038 Uiso 1 1 calc R U . . .
C23 C 0.27517(13) 0.4122(4) 0.5860(2) 0.0344(11) Uani 1 1 d . . . . .
H23A H 0.250939 0.385128 0.576884 0.052 Uiso 1 1 calc R U . . .
H23B H 0.292355 0.383229 0.561868 0.052 Uiso 1 1 calc R U . . .
H23C H 0.282954 0.398637 0.625342 0.052 Uiso 1 1 calc R U . . .
C24 C 0.44442(15) 0.6975(4) 0.2648(2) 0.0387(11) Uani 1 1 d . . . . .
H24 H 0.444979 0.629393 0.265359 0.046 Uiso 1 1 calc R U . . .
C25 C 0.45381(17) 0.7461(5) 0.2166(2) 0.0484(14) Uani 1 1 d . . . . .
H25 H 0.460761 0.711292 0.185149 0.058 Uiso 1 1 calc R U . . .
C26 C 0.45277(18) 0.8486(5) 0.2156(2) 0.0520(15) Uani 1 1 d . . . . .
H26 H 0.459372 0.882668 0.183570 0.062 Uiso 1 1 calc R U . . .
C27 C 0.44191(17) 0.8981(5) 0.2622(2) 0.0466(13) Uani 1 1 d . . . . .
H27 H 0.441179 0.966167 0.262277 0.056 Uiso 1 1 calc R U . . .
C28 C 0.43201(15) 0.8457(4) 0.3094(2) 0.0408(12) Uani 1 1 d . . . . .
C29 C 0.41727(16) 0.8930(4) 0.3626(2) 0.0431(12) Uani 1 1 d . . . . .
C30 C 0.37828(18) 0.9390(5) 0.3494(3) 0.0503(14) Uani 1 1 d . . . . .
C31 C 0.36592(18) 0.9575(6) 0.2966(3) 0.0589(18) Uani 1 1 d . . . . .
H31 H 0.380575 0.945236 0.266603 0.071 Uiso 1 1 calc R U . . .
C32 C 0.3324(3) 0.9938(7) 0.2867(4) 0.084(3) Uani 1 1 d . . . . .
H32 H 0.323624 1.006021 0.249024 0.101 Uiso 1 1 calc R U . . .
C33 C 0.3093(2) 1.0149(6) 0.3295(4) 0.078(2) Uani 1 1 d . . . . .
H33 H 0.285938 1.041880 0.321229 0.094 Uiso 1 1 calc R U . . .
C34 C 0.3224(3) 0.9945(10) 0.3835(5) 0.138(6) Uani 1 1 d . . . . .
H34 H 0.307751 1.006518 0.413559 0.166 Uiso 1 1 calc R U . . .
C35 C 0.4754(2) 0.9503(7) 0.4013(4) 0.075(2) Uani 1 1 d . . . . .
H35A H 0.488977 1.008723 0.412086 0.112 Uiso 1 1 calc R U . . .
H35B H 0.474214 0.908817 0.434150 0.112 Uiso 1 1 calc R U . . .
H35C H 0.487680 0.916155 0.372412 0.112 Uiso 1 1 calc R U . . .
C36 C 0.36901(12) 0.3275(3) 0.55716(19) 0.0275(9) Uani 1 1 d . . . . .
C37 C 0.35661(13) 0.2267(4) 0.5737(2) 0.0315(10) Uani 1 1 d . . . . .
C38 C 0.36855(15) 0.1868(4) 0.6263(2) 0.0392(12) Uani 1 1 d . . . . .
H38 H 0.384592 0.222368 0.651441 0.047 Uiso 1 1 calc R U . . .
C39 C 0.35705(16) 0.0958(4) 0.6418(2) 0.0426(12) Uani 1 1 d . . . . .
H39 H 0.365781 0.069065 0.676770 0.051 Uiso 1 1 calc R U . . .
C40 C 0.33245(17) 0.0438(4) 0.6053(3) 0.0475(14) Uani 1 1 d . . . . .
H40 H 0.324546 -0.017960 0.615928 0.057 Uiso 1 1 calc R U . . .
C41 C 0.31961(18) 0.0827(5) 0.5535(3) 0.0513(15) Uani 1 1 d . . . . .
H41 H 0.302792 0.047857 0.529224 0.062 Uiso 1 1 calc R U . . .
C42 C 0.33188(15) 0.1744(4) 0.5374(2) 0.0412(12) Uani 1 1 d . . . . .
H42 H 0.323411 0.200727 0.502211 0.049 Uiso 1 1 calc R U . . .
C43 C 0.41119(13) 0.4699(4) 0.36736(19) 0.0291(10) Uani 1 1 d . . . . .
C44 C 0.42896(14) 0.3817(4) 0.3437(2) 0.0355(11) Uani 1 1 d . . . . .
C45 C 0.40977(19) 0.2933(5) 0.3411(3) 0.0554(16) Uani 1 1 d . . . . .
H45 H 0.385771 0.290268 0.352444 0.067 Uiso 1 1 calc R U . . .
C46 C 0.4264(2) 0.2100(6) 0.3214(4) 0.076(2) Uani 1 1 d . . . . .
H46 H 0.412994 0.152124 0.316275 0.092 Uiso 1 1 calc R U . . .
C47 C 0.4636(2) 0.2136(6) 0.3095(4) 0.075(2) Uani 1 1 d . . . . .
H47 H 0.475486 0.156853 0.298768 0.090 Uiso 1 1 calc R U . . .
C48 C 0.48261(19) 0.3006(5) 0.3134(3) 0.0593(17) Uani 1 1 d . . . . .
H48 H 0.507480 0.302411 0.306174 0.071 Uiso 1 1 calc R U . . .
C49 C 0.46496(16) 0.3854(5) 0.3281(2) 0.0439(13) Uani 1 1 d . . . . .
H49 H 0.477287 0.445137 0.327539 0.053 Uiso 1 1 calc R U . . .
C50 C 0.33054(13) 0.6586(4) 0.34612(19) 0.0303(10) Uani 1 1 d . . . . .
C51 C 0.30160(14) 0.6854(4) 0.29927(19) 0.0322(10) Uani 1 1 d . . . . .
C52 C 0.31065(15) 0.7404(4) 0.2527(2) 0.0397(12) Uani 1 1 d . . . . .
H52 H 0.334876 0.761871 0.250544 0.048 Uiso 1 1 calc R U . . .
C53 C 0.28392(17) 0.7633(4) 0.2095(2) 0.0440(13) Uani 1 1 d . . . . .
H53 H 0.290254 0.798788 0.177917 0.053 Uiso 1 1 calc R U . . .
C54 C 0.24748(16) 0.7332(5) 0.2133(2) 0.0446(14) Uani 1 1 d . . . . .
H54 H 0.229221 0.750027 0.184852 0.053 Uiso 1 1 calc R U . . .
C55 C 0.23874(15) 0.6788(5) 0.2592(2) 0.0459(14) Uani 1 1 d . . . . .
H55 H 0.214403 0.658513 0.261699 0.055 Uiso 1 1 calc R U . . .
C56 C 0.26585(14) 0.6532(5) 0.3025(2) 0.0396(12) Uani 1 1 d . . . . .
H56 H 0.259760 0.614765 0.333151 0.047 Uiso 1 1 calc R U . . .
C57 C 0.5660(3) 0.8684(8) 0.4849(5) 0.092(3) Uani 1 1 d . . . . .
C58 C 0.5779(4) 0.8340(9) 0.5371(4) 0.130(5) Uani 1 1 d . . . . .
H58A H 0.557269 0.809354 0.555912 0.196 Uiso 1 1 calc R U . . .
H58B H 0.589627 0.885980 0.559406 0.196 Uiso 1 1 calc R U . . .
H58C H 0.595465 0.782147 0.533017 0.196 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O9 2.334(3) . ?
Gd1 O3 2.372(3) . ?
Gd1 O12 2.382(3) . ?
Gd1 O8 2.397(3) . ?
Gd1 O2 2.417(3) . ?
Gd1 O1 2.462(3) . ?
Gd1 O14 2.486(4) . ?
Gd1 O13 2.518(3) . ?
Gd1 N4 2.652(4) . ?
Gd1 N7 2.886(4) . ?
Gd1 C6 2.969(4) . ?
Gd1 Fe1 3.4566(7) . ?
Fe1 O1 1.956(3) . ?
Fe1 O7 1.979(3) . ?
Fe1 O3 2.015(3) . ?
Fe1 N3 2.164(4) . ?
Fe1 N1 2.191(4) . ?
Fe1 Cl1 2.3018(12) . ?
Fe2 O5 1.928(4) . ?
Fe2 O2 1.958(3) . ?
Fe2 O11 1.976(3) . ?
Fe2 O10 2.052(3) . ?
Fe2 N2 2.144(4) . ?
Fe2 N5 2.168(4) . ?
O1 C6 1.403(5) . ?
O2 C6 1.395(5) . ?
O3 C17 1.371(5) . ?
O4 C23 1.426(6) . ?
O4 C17 1.431(5) . ?
O5 C29 1.357(7) . ?
O6 C29 1.417(7) . ?
O6 C35 1.409(9) . ?
O7 C36 1.275(6) . ?
O8 C36 1.248(6) . ?
O9 C43 1.250(6) . ?
O10 C43 1.267(6) . ?
O11 C50 1.275(6) . ?
O12 C50 1.240(6) . ?
O13 N7 1.275(6) . ?
O14 N7 1.262(6) . ?
O15 N7 1.228(6) . ?
N1 C5 1.342(6) . ?
N1 C1 1.350(6) . ?
N2 C11 1.340(6) . ?
N2 C7 1.348(6) . ?
N3 C16 1.338(6) . ?
N3 C12 1.345(6) . ?
N4 C22 1.335(6) . ?
N4 C18 1.356(6) . ?
N5 C24 1.351(7) . ?
N5 C28 1.364(7) . ?
N6 C30 1.366(10) . ?
N6 C34 1.389(12) . ?
N8 C57 1.223(12) . ?
C1 C2 1.365(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.396(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.540(6) . ?
C6 C7 1.533(6) . ?
C7 C8 1.379(7) . ?
C8 C9 1.386(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.391(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.545(6) . ?
C17 C18 1.528(6) . ?
C18 C19 1.375(7) . ?
C19 C20 1.388(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.377(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.370(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.538(8) . ?
C29 C30 1.553(9) . ?
C30 C31 1.306(9) . ?
C31 C32 1.316(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.384(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.347(15) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.507(7) . ?
C37 C42 1.383(7) . ?
C37 C38 1.386(7) . ?
C38 C39 1.369(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.373(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.391(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.493(7) . ?
C44 C49 1.383(7) . ?
C44 C45 1.391(8) . ?
C45 C46 1.383(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.398(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.372(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.379(9) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.502(6) . ?
C51 C56 1.375(7) . ?
C51 C52 1.386(7) . ?
C52 C53 1.379(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.391(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.365(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.399(7) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.350(14) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

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
O9 Gd1 O3 141.83(11) . . ?
O9 Gd1 O12 82.69(12) . . ?
O3 Gd1 O12 135.15(11) . . ?
O9 Gd1 O8 79.88(12) . . ?
O3 Gd1 O8 69.69(10) . . ?
O12 Gd1 O8 145.01(11) . . ?
O9 Gd1 O2 76.98(11) . . ?
O3 Gd1 O2 103.65(10) . . ?
O12 Gd1 O2 76.50(11) . . ?
O8 Gd1 O2 127.65(11) . . ?
O9 Gd1 O1 83.42(11) . . ?
O3 Gd1 O1 67.60(10) . . ?
O12 Gd1 O1 131.58(11) . . ?
O8 Gd1 O1 76.07(10) . . ?
O2 Gd1 O1 55.20(10) . . ?
O9 Gd1 O14 121.19(12) . . ?
O3 Gd1 O14 82.88(11) . . ?
O12 Gd1 O14 72.37(12) . . ?
O8 Gd1 O14 91.26(12) . . ?
O2 Gd1 O14 140.67(12) . . ?
O1 Gd1 O14 150.32(10) . . ?
O9 Gd1 O13 70.57(11) . . ?
O3 Gd1 O13 120.27(11) . . ?
O12 Gd1 O13 70.68(13) . . ?
O8 Gd1 O13 74.97(11) . . ?
O2 Gd1 O13 135.99(11) . . ?
O1 Gd1 O13 143.83(11) . . ?
O14 Gd1 O13 51.16(11) . . ?
O9 Gd1 N4 147.71(12) . . ?
O3 Gd1 N4 61.47(11) . . ?
O12 Gd1 N4 76.06(11) . . ?
O8 Gd1 N4 130.36(11) . . ?
O2 Gd1 N4 74.62(11) . . ?
O1 Gd1 N4 92.71(11) . . ?
O14 Gd1 N4 75.02(12) . . ?
O13 Gd1 N4 122.67(11) . . ?
O9 Gd1 N7 95.39(12) . . ?
O3 Gd1 N7 105.17(11) . . ?
O12 Gd1 N7 64.70(14) . . ?
O8 Gd1 N7 86.98(14) . . ?
O2 Gd1 N7 141.13(12) . . ?
O1 Gd1 N7 162.97(13) . . ?
O14 Gd1 N7 25.81(12) . . ?
O13 Gd1 N7 26.17(12) . . ?
N4 Gd1 N7 97.10(13) . . ?
O9 Gd1 C6 82.73(12) . . ?
O3 Gd1 C6 82.57(11) . . ?
O12 Gd1 C6 104.08(12) . . ?
O8 Gd1 C6 103.50(12) . . ?
O2 Gd1 C6 27.68(11) . . ?
O1 Gd1 C6 28.01(11) . . ?
O14 Gd1 C6 154.16(12) . . ?
O13 Gd1 C6 153.18(11) . . ?
N4 Gd1 C6 79.28(12) . . ?
N7 Gd1 C6 168.78(14) . . ?
O9 Gd1 Fe1 111.42(9) . . ?
O3 Gd1 Fe1 34.49(7) . . ?
O12 Gd1 Fe1 149.83(9) . . ?
O8 Gd1 Fe1 65.16(7) . . ?
O2 Gd1 Fe1 80.88(7) . . ?
O1 Gd1 Fe1 33.56(7) . . ?
O14 Gd1 Fe1 116.76(8) . . ?
O13 Gd1 Fe1 138.48(9) . . ?
N4 Gd1 Fe1 78.90(8) . . ?
N7 Gd1 Fe1 135.73(9) . . ?
C6 Gd1 Fe1 54.36(8) . . ?
O1 Fe1 O7 93.30(13) . . ?
O1 Fe1 O3 85.26(12) . . ?
O7 Fe1 O3 85.99(12) . . ?
O1 Fe1 N3 153.43(14) . . ?
O7 Fe1 N3 102.62(14) . . ?
O3 Fe1 N3 74.93(13) . . ?
O1 Fe1 N1 77.14(13) . . ?
O7 Fe1 N1 170.00(14) . . ?
O3 Fe1 N1 96.02(13) . . ?
N3 Fe1 N1 87.35(15) . . ?
O1 Fe1 Cl1 106.49(9) . . ?
O7 Fe1 Cl1 91.05(9) . . ?
O3 Fe1 Cl1 168.05(9) . . ?
N3 Fe1 Cl1 94.48(10) . . ?
N1 Fe1 Cl1 88.89(10) . . ?
O1 Fe1 Gd1 44.08(9) . . ?
O7 Fe1 Gd1 83.66(9) . . ?
O3 Fe1 Gd1 41.81(8) . . ?
N3 Fe1 Gd1 116.21(10) . . ?
N1 Fe1 Gd1 91.30(9) . . ?
Cl1 Fe1 Gd1 149.29(4) . . ?
O5 Fe2 O2 95.64(14) . . ?
O5 Fe2 O11 96.81(16) . . ?
O2 Fe2 O11 95.23(14) . . ?
O5 Fe2 O10 159.38(15) . . ?
O2 Fe2 O10 102.33(14) . . ?
O11 Fe2 O10 91.60(15) . . ?
O5 Fe2 N2 90.68(16) . . ?
O2 Fe2 N2 78.41(13) . . ?
O11 Fe2 N2 170.65(16) . . ?
O10 Fe2 N2 83.19(15) . . ?
O5 Fe2 N5 77.20(16) . . ?
O2 Fe2 N5 172.80(16) . . ?
O11 Fe2 N5 86.43(16) . . ?
O10 Fe2 N5 84.60(16) . . ?
N2 Fe2 N5 100.73(15) . . ?
C6 O1 Fe1 123.2(3) . . ?
C6 O1 Gd1 96.5(2) . . ?
Fe1 O1 Gd1 102.35(12) . . ?
C6 O2 Fe2 121.3(3) . . ?
C6 O2 Gd1 98.7(2) . . ?
Fe2 O2 Gd1 123.84(14) . . ?
C17 O3 Fe1 121.2(3) . . ?
C17 O3 Gd1 125.0(2) . . ?
Fe1 O3 Gd1 103.70(12) . . ?
C23 O4 C17 114.0(3) . . ?
C29 O5 Fe2 121.4(3) . . ?
C29 O6 C35 113.1(6) . . ?
C36 O7 Fe1 125.6(3) . . ?
C36 O8 Gd1 134.2(3) . . ?
C43 O9 Gd1 150.1(3) . . ?
C43 O10 Fe2 127.7(3) . . ?
C50 O11 Fe2 135.2(3) . . ?
C50 O12 Gd1 142.9(3) . . ?
N7 O13 Gd1 93.2(3) . . ?
N7 O14 Gd1 95.1(3) . . ?
C5 N1 C1 117.9(4) . . ?
C5 N1 Fe1 114.5(3) . . ?
C1 N1 Fe1 127.6(3) . . ?
C11 N2 C7 119.4(4) . . ?
C11 N2 Fe2 126.5(3) . . ?
C7 N2 Fe2 114.1(3) . . ?
C16 N3 C12 119.1(4) . . ?
C16 N3 Fe1 115.0(3) . . ?
C12 N3 Fe1 125.8(3) . . ?
C22 N4 C18 117.3(4) . . ?
C22 N4 Gd1 124.0(3) . . ?
C18 N4 Gd1 118.6(3) . . ?
C24 N5 C28 118.8(5) . . ?
C24 N5 Fe2 128.4(4) . . ?
C28 N5 Fe2 111.7(3) . . ?
C30 N6 C34 117.8(9) . . ?
O15 N7 O14 121.0(5) . . ?
O15 N7 O13 122.1(5) . . ?
O14 N7 O13 116.9(4) . . ?
O15 N7 Gd1 161.6(5) . . ?
O14 N7 Gd1 59.1(2) . . ?
O13 N7 Gd1 60.6(2) . . ?
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 118.1(5) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 123.1(4) . . ?
N1 C5 C6 115.2(4) . . ?
C4 C5 C6 121.7(4) . . ?
O2 C6 O1 107.7(3) . . ?
O2 C6 C7 110.4(3) . . ?
O1 C6 C7 109.0(4) . . ?
O2 C6 C5 110.2(4) . . ?
O1 C6 C5 109.9(3) . . ?
C7 C6 C5 109.5(4) . . ?
O2 C6 Gd1 53.6(2) . . ?
O1 C6 Gd1 55.46(19) . . ?
C7 C6 Gd1 135.0(3) . . ?
C5 C6 Gd1 115.5(3) . . ?
N2 C7 C8 121.5(4) . . ?
N2 C7 C6 115.3(4) . . ?
C8 C7 C6 123.2(4) . . ?
C7 C8 C9 118.2(4) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
N2 C11 C10 122.4(4) . . ?
N2 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N3 C12 C13 121.7(4) . . ?
N3 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 118.1(4) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
N3 C16 C15 122.4(4) . . ?
N3 C16 C17 115.3(4) . . ?
C15 C16 C17 122.3(4) . . ?
O3 C17 O4 113.2(4) . . ?
O3 C17 C18 109.9(4) . . ?
O4 C17 C18 103.6(3) . . ?
O3 C17 C16 107.1(3) . . ?
O4 C17 C16 107.8(3) . . ?
C18 C17 C16 115.3(4) . . ?
N4 C18 C19 122.0(4) . . ?
N4 C18 C17 113.1(4) . . ?
C19 C18 C17 124.8(4) . . ?
C18 C19 C20 119.5(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 118.4(5) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C22 119.0(5) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
N4 C22 C21 123.6(4) . . ?
N4 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C25 121.8(5) . . ?
N5 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 119.2(6) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 119.5(6) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
N5 C28 C27 121.4(5) . . ?
N5 C28 C29 114.6(5) . . ?
C27 C28 C29 124.0(5) . . ?
O5 C29 O6 113.0(5) . . ?
O5 C29 C28 109.1(5) . . ?
O6 C29 C28 109.8(5) . . ?
O5 C29 C30 110.3(5) . . ?
O6 C29 C30 102.5(5) . . ?
C28 C29 C30 112.1(5) . . ?
C31 C30 N6 122.6(7) . . ?
C31 C30 C29 120.3(6) . . ?
N6 C30 C29 117.1(6) . . ?
C30 C31 C32 118.8(7) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C31 C32 C33 123.5(8) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C34 C33 C32 116.9(8) . . ?
C34 C33 H33 121.5 . . ?
C32 C33 H33 121.5 . . ?
C33 C34 N6 120.4(9) . . ?
C33 C34 H34 119.8 . . ?
N6 C34 H34 119.8 . . ?
O6 C35 H35A 109.5 . . ?
O6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 O7 125.4(4) . . ?
O8 C36 C37 119.2(4) . . ?
O7 C36 C37 115.4(4) . . ?
C42 C37 C38 119.0(5) . . ?
C42 C37 C36 120.3(4) . . ?
C38 C37 C36 120.6(4) . . ?
C39 C38 C37 120.9(5) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.9(5) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 119.7(6) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 120.2(5) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
O9 C43 O10 124.7(5) . . ?
O9 C43 C44 117.3(4) . . ?
O10 C43 C44 118.0(4) . . ?
C49 C44 C45 119.8(5) . . ?
C49 C44 C43 120.8(5) . . ?
C45 C44 C43 119.2(5) . . ?
C46 C45 C44 119.9(6) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.4(7) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 120.2(7) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.2(6) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C44 120.1(6) . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?
O12 C50 O11 124.9(4) . . ?
O12 C50 C51 119.6(5) . . ?
O11 C50 C51 115.5(4) . . ?
C56 C51 C52 120.0(5) . . ?
C56 C51 C50 119.1(5) . . ?
C52 C51 C50 120.9(5) . . ?
C53 C52 C51 120.3(5) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.0(5) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 119.5(5) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 121.0(5) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C51 C56 C55 119.2(5) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
N8 C57 C58 177.3(12) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_refine_diff_density_max         1.208
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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 2222627'
loop_
_audit_author_name
_audit_author_address
'Anastasios J. Tasiopoulos'
;University of Cyprus 
Cyprus
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H45 Cl Fe2 N7 O15 Tb, C2 H3 N'
_chemical_formula_sum            'C58 H48 Cl Fe2 N8 O15 Tb'
_chemical_formula_weight         1403.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.2532(8)
_cell_length_b                   13.6224(3)
_cell_length_c                   23.4474(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.717(2)
_cell_angle_gamma                90
_cell_volume                     11540.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    105(4)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      3.8910
_cell_measurement_theta_max      71.9820

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             5648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    10.962
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.509
_oxdiff_exptl_absorpt_empirical_full_max 2.825
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      105(4)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            21089
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.783
_diffrn_reflns_theta_max         66.999
_diffrn_reflns_theta_full        66.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10250
_reflns_number_gt                8952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²+3.3927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10250
_refine_ls_number_parameters     767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Tb1 Tb 0.34820(2) 0.48258(2) 0.46726(2) 0.01863(8) Uani 1 1 d . . . . .
Fe1 Fe 0.38935(2) 0.48233(4) 0.60505(2) 0.01710(12) Uani 1 1 d . . . . .
Fe2 Fe 0.41108(2) 0.31168(4) 0.38668(2) 0.02143(13) Uani 1 1 d . . . . .
Cl1 Cl 0.44223(2) 0.49212(6) 0.66616(4) 0.02449(18) Uani 1 1 d . . . . .
O1 O 0.40584(7) 0.45989(17) 0.52885(10) 0.0186(5) Uani 1 1 d . . . . .
O2 O 0.39076(7) 0.34899(18) 0.45856(10) 0.0200(5) Uani 1 1 d . . . . .
O3 O 0.33777(7) 0.48352(17) 0.56486(10) 0.0196(5) Uani 1 1 d . . . . .
O4 O 0.27424(7) 0.48540(18) 0.57602(11) 0.0226(5) Uani 1 1 d . . . . .
O5 O 0.41628(8) 0.17434(19) 0.40462(11) 0.0274(6) Uani 1 1 d . . . . .
O6 O 0.43871(10) 0.0230(2) 0.37884(15) 0.0427(8) Uani 1 1 d . . . . .
O7 O 0.38799(7) 0.62636(17) 0.59549(10) 0.0223(5) Uani 1 1 d . . . . .
O8 O 0.36021(7) 0.64224(18) 0.50695(11) 0.0249(5) Uani 1 1 d . . . . .
9 O 0.38786(7) 0.5433(2) 0.40282(11) 0.0268(6) Uani 1 1 d . . . . .
10 O 0.42144(8) 0.4455(2) 0.35093(11) 0.0275(6) Uani 1 1 d . . . . .
O11 O 0.36265(8) 0.3024(2) 0.34238(11) 0.0317(6) Uani 1 1 d . . . . .
O12 O 0.32320(7) 0.3965(2) 0.38585(11) 0.0268(5) Uani 1 1 d . . . . .
13 O 0.31404(8) 0.6002(2) 0.39983(11) 0.0313(6) Uani 1 1 d . . . . .
14 O 0.28125(8) 0.5181(2) 0.45616(12) 0.0304(6) Uani 1 1 d . . . . .
15 O 0.25454(9) 0.5799(3) 0.37796(15) 0.0574(11) Uani 1 1 d . . . . .
N1 N 0.39609(8) 0.3225(2) 0.60234(13) 0.0212(6) Uani 1 1 d . . . . .
N2 N 0.46030(8) 0.3450(2) 0.44008(13) 0.0219(6) Uani 1 1 d . . . . .
N3 N 0.35301(8) 0.4597(2) 0.67238(12) 0.0202(6) Uani 1 1 d . . . . .
N4 N 0.31685(8) 0.3281(2) 0.51027(12) 0.0205(6) Uani 1 1 d . . . . .
N5 N 0.43403(9) 0.2526(2) 0.31118(13) 0.0273(7) Uani 1 1 d . . . . .
N6 N 0.3574(2) 0.0425(6) 0.3955(3) 0.104(3) Uani 1 1 d . . . . .
N7 N 0.28213(10) 0.5679(3) 0.41044(15) 0.0366(8) Uani 1 1 d . . . . .
N8 N 0.55556(17) 0.1055(5) 0.4372(3) 0.0783(16) Uani 1 1 d . . . . .
C1 C 0.39130(12) 0.2582(3) 0.64498(17) 0.0302(8) Uani 1 1 d . . . . .
H1 H 0.384066 0.281939 0.679526 0.036 Uiso 1 1 calc R U . . .
C2 C 0.39670(14) 0.1594(3) 0.63922(19) 0.0387(10) Uani 1 1 d . . . . .
H2 H 0.393317 0.116829 0.669358 0.046 Uiso 1 1 calc R U . . .
C3 C 0.40743(14) 0.1236(3) 0.58698(18) 0.0384(10) Uani 1 1 d . . . . .
H3 H 0.410822 0.056648 0.581577 0.046 Uiso 1 1 calc R U . . .
C4 C 0.41284(12) 0.1894(3) 0.54383(17) 0.0302(8) Uani 1 1 d . . . . .
H4 H 0.420089 0.167748 0.508833 0.036 Uiso 1 1 calc R U . . .
C5 C 0.40727(9) 0.2883(3) 0.55359(15) 0.0198(7) Uani 1 1 d . . . . .
C6 C 0.41413(9) 0.3668(2) 0.50822(14) 0.0190(7) Uani 1 1 d . . . . .
C7 C 0.45482(10) 0.3643(2) 0.49467(15) 0.0196(7) Uani 1 1 d . . . . .
C8 C 0.48350(11) 0.3830(3) 0.53481(16) 0.0275(8) Uani 1 1 d . . . . .
H8 H 0.479138 0.395012 0.572709 0.033 Uiso 1 1 calc R U . . .
C9 C 0.51942(11) 0.3836(3) 0.51767(17) 0.0296(8) Uani 1 1 d . . . . .
H9 H 0.539386 0.396055 0.544167 0.036 Uiso 1 1 calc R U . . .
C10 C 0.52521(10) 0.3655(3) 0.46109(17) 0.0282(8) Uani 1 1 d . . . . .
H10 H 0.548928 0.366842 0.448731 0.034 Uiso 1 1 calc R U . . .
C11 C 0.49522(11) 0.3457(3) 0.42383(16) 0.0283(8) Uani 1 1 d . . . . .
H11 H 0.498947 0.332067 0.385856 0.034 Uiso 1 1 calc R U . . .
C12 C 0.36255(11) 0.4674(3) 0.72896(16) 0.0248(7) Uani 1 1 d . . . . .
H12 H 0.386926 0.482132 0.741486 0.030 Uiso 1 1 calc R U . . .
C13 C 0.33677(11) 0.4538(3) 0.76913(15) 0.0267(8) Uani 1 1 d . . . . .
H13 H 0.343868 0.458893 0.808047 0.032 Uiso 1 1 calc R U . . .
C14 C 0.30073(11) 0.4329(3) 0.75051(16) 0.0261(8) Uani 1 1 d . . . . .
H14 H 0.283044 0.424295 0.776645 0.031 Uiso 1 1 calc R U . . .
C15 C 0.29101(10) 0.4247(3) 0.69213(16) 0.0255(7) Uani 1 1 d . . . . .
H15 H 0.266778 0.410170 0.678700 0.031 Uiso 1 1 calc R U . . .
C16 C 0.31786(10) 0.4384(2) 0.65429(14) 0.0200(7) Uani 1 1 d . . . . .
C17 C 0.30908(9) 0.4380(2) 0.58887(14) 0.0189(7) Uani 1 1 d . . . . .
C18 C 0.30295(10) 0.3361(3) 0.56154(15) 0.0221(7) Uani 1 1 d . . . . .
C19 C 0.28389(10) 0.2611(3) 0.58575(16) 0.0254(7) Uani 1 1 d . . . . .
H19 H 0.275426 0.268524 0.621876 0.030 Uiso 1 1 calc R U . . .
C20 C 0.27758(11) 0.1747(3) 0.55544(17) 0.0287(8) Uani 1 1 d . . . . .
H20 H 0.264389 0.123594 0.570469 0.034 Uiso 1 1 calc R U . . .
C21 C 0.29132(12) 0.1658(3) 0.50227(17) 0.0295(8) Uani 1 1 d . . . . .
H21 H 0.287310 0.108889 0.480736 0.035 Uiso 1 1 calc R U . . .
C22 C 0.31101(11) 0.2428(3) 0.48192(15) 0.0254(8) Uani 1 1 d . . . . .
H22 H 0.320813 0.235565 0.446734 0.030 Uiso 1 1 calc R U . . .
C23 C 0.27540(11) 0.5896(3) 0.58516(17) 0.0302(8) Uani 1 1 d . . . . .
H23A H 0.251246 0.616832 0.575790 0.045 Uiso 1 1 calc R U . . .
H23B H 0.283062 0.602890 0.624569 0.045 Uiso 1 1 calc R U . . .
H23C H 0.292680 0.618649 0.561242 0.045 Uiso 1 1 calc R U . . .
C24 C 0.44425(11) 0.3016(3) 0.26490(17) 0.0309(8) Uani 1 1 d . . . . .
H24 H 0.445263 0.369777 0.265848 0.037 Uiso 1 1 calc R U . . .
C25 C 0.45323(13) 0.2530(4) 0.21625(18) 0.0381(10) Uani 1 1 d . . . . .
H25 H 0.459895 0.288037 0.184659 0.046 Uiso 1 1 calc R U . . .
C26 C 0.45218(13) 0.1510(4) 0.21505(19) 0.0391(10) Uani 1 1 d . . . . .
H26 H 0.458888 0.117011 0.183102 0.047 Uiso 1 1 calc R U . . .
C27 C 0.44109(12) 0.1009(3) 0.26169(19) 0.0364(9) Uani 1 1 d . . . . .
H27 H 0.440114 0.032729 0.261706 0.044 Uiso 1 1 calc R U . . .
C28 C 0.43140(11) 0.1540(3) 0.30860(17) 0.0306(8) Uani 1 1 d . . . . .
C29 C 0.41678(12) 0.1064(3) 0.36203(17) 0.0316(9) Uani 1 1 d . . . . .
C30 C 0.37777(14) 0.0617(3) 0.34849(19) 0.0372(10) Uani 1 1 d . . . . .
C31 C 0.36532(14) 0.0445(4) 0.29636(19) 0.0430(11) Uani 1 1 d . . . . .
H31 H 0.379647 0.058181 0.266199 0.052 Uiso 1 1 calc R U . . .
C32 C 0.33165(19) 0.0069(5) 0.2867(3) 0.0674(18) Uani 1 1 d . . . . .
H32 H 0.322792 -0.005211 0.249007 0.081 Uiso 1 1 calc R U . . .
C33 C 0.30907(17) -0.0151(4) 0.3294(3) 0.0585(16) Uani 1 1 d . . . . .
H33 H 0.285595 -0.041523 0.320981 0.070 Uiso 1 1 calc R U . . .
C34 C 0.3223(2) 0.0032(6) 0.3839(3) 0.092(3) Uani 1 1 d . . . . .
H34 H 0.307815 -0.010624 0.413853 0.110 Uiso 1 1 calc R U . . .
C35 C 0.47527(15) 0.0473(5) 0.4008(3) 0.0555(13) Uani 1 1 d . . . . .
H35A H 0.488625 -0.011653 0.411320 0.083 Uiso 1 1 calc R U . . .
H35B H 0.487593 0.081559 0.372011 0.083 Uiso 1 1 calc R U . . .
H35C H 0.474282 0.088563 0.433823 0.083 Uiso 1 1 calc R U . . .
C36 C 0.36893(10) 0.6732(3) 0.55650(15) 0.0211(7) Uani 1 1 d . . . . .
C37 C 0.35602(10) 0.7726(3) 0.57313(16) 0.0234(7) Uani 1 1 d . . . . .
C38 C 0.36776(12) 0.8127(3) 0.62569(17) 0.0308(8) Uani 1 1 d . . . . .
H38 H 0.383943 0.777442 0.650788 0.037 Uiso 1 1 calc R U . . .
C39 C 0.35589(13) 0.9042(3) 0.64150(19) 0.0364(9) Uani 1 1 d . . . . .
H39 H 0.364501 0.930997 0.676582 0.044 Uiso 1 1 calc R U . . .
C40 C 0.33124(13) 0.9556(3) 0.6051(2) 0.0387(10) Uani 1 1 d . . . . .
H40 H 0.323192 1.017249 0.615748 0.046 Uiso 1 1 calc R U . . .
C41 C 0.31825(14) 0.9160(3) 0.5526(2) 0.0420(10) Uani 1 1 d . . . . .
H41 H 0.301060 0.950392 0.528647 0.050 Uiso 1 1 calc R U . . .
C42 C 0.33096(13) 0.8255(3) 0.53606(18) 0.0354(9) Uani 1 1 d . . . . .
H42 H 0.322918 0.799752 0.500465 0.042 Uiso 1 1 calc R U . . .
C43 C 0.41112(11) 0.5290(3) 0.36743(15) 0.0226(7) Uani 1 1 d . . . . .
C44 C 0.42798(12) 0.6183(3) 0.34285(16) 0.0302(8) Uani 1 1 d . . . . .
C45 C 0.40838(15) 0.7057(3) 0.3392(2) 0.0459(12) Uani 1 1 d . . . . .
H45 H 0.384353 0.708369 0.350296 0.055 Uiso 1 1 calc R U . . .
C46 C 0.42501(19) 0.7901(4) 0.3187(3) 0.0611(15) Uani 1 1 d . . . . .
H46 H 0.411402 0.847516 0.312686 0.073 Uiso 1 1 calc R U . . .
C47 C 0.46245(19) 0.7870(5) 0.3075(3) 0.0682(17) Uani 1 1 d . . . . .
H47 H 0.474251 0.843951 0.296790 0.082 Uiso 1 1 calc R U . . .
C48 C 0.48197(16) 0.6988(5) 0.3122(2) 0.0564(14) Uani 1 1 d . . . . .
H48 H 0.506727 0.697047 0.304603 0.068 Uiso 1 1 calc R U . . .
C49 C 0.46472(13) 0.6142(4) 0.32820(18) 0.0399(10) Uani 1 1 d . . . . .
H49 H 0.477354 0.554717 0.329279 0.048 Uiso 1 1 calc R U . . .
C50 C 0.33075(11) 0.3408(3) 0.34632(15) 0.0238(7) Uani 1 1 d . . . . .
C51 C 0.30170(11) 0.3148(3) 0.29982(16) 0.0270(8) Uani 1 1 d . . . . .
C52 C 0.31049(12) 0.2602(3) 0.25280(18) 0.0327(9) Uani 1 1 d . . . . .
H52 H 0.334706 0.239448 0.249964 0.039 Uiso 1 1 calc R U . . .
C53 C 0.28327(13) 0.2366(3) 0.21017(19) 0.0375(9) Uani 1 1 d . . . . .
H53 H 0.289298 0.200701 0.178506 0.045 Uiso 1 1 calc R U . . .
C54 C 0.24683(13) 0.2664(3) 0.21453(18) 0.0367(10) Uani 1 1 d . . . . .
H54 H 0.228483 0.250229 0.186027 0.044 Uiso 1 1 calc R U . . .
C55 C 0.23828(12) 0.3198(4) 0.26114(18) 0.0370(10) Uani 1 1 d . . . . .
H55 H 0.213925 0.339050 0.264351 0.044 Uiso 1 1 calc R U . . .
C56 C 0.26594(11) 0.3462(3) 0.30444(16) 0.0302(8) Uani 1 1 d . . . . .
H56 H 0.260113 0.384044 0.335472 0.036 Uiso 1 1 calc R U . . .
C57 C 0.56628(17) 0.1334(4) 0.4843(3) 0.0577(14) Uani 1 1 d . . . . .
C58 C 0.5786(2) 0.1675(5) 0.5369(3) 0.078(2) Uani 1 1 d . . . . .
H58A H 0.596314 0.218905 0.532835 0.116 Uiso 1 1 calc R U . . .
H58B H 0.590066 0.114990 0.559107 0.116 Uiso 1 1 calc R U . . .
H58C H 0.558106 0.192812 0.555797 0.116 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 9 2.322(2) . ?
Tb1 O3 2.350(2) . ?
Tb1 O12 2.357(3) . ?
Tb1 O8 2.392(3) . ?
Tb1 O2 2.405(2) . ?
Tb1 O1 2.460(2) . ?
Tb1 14 2.468(3) . ?
Tb1 13 2.506(3) . ?
Tb1 N4 2.631(3) . ?
Tb1 N7 2.888(4) . ?
Tb1 C6 2.958(4) . ?
Tb1 Fe1 3.4453(6) . ?
Fe1 O1 1.954(2) . ?
Fe1 O7 1.975(2) . ?
Fe1 O3 2.023(3) . ?
Fe1 N3 2.160(3) . ?
Fe1 N1 2.193(3) . ?
Fe1 Cl1 2.3009(10) . ?
Fe2 O5 1.924(3) . ?
Fe2 O2 1.961(2) . ?
Fe2 O11 1.969(3) . ?
Fe2 10 2.054(3) . ?
Fe2 N2 2.142(3) . ?
Fe2 N5 2.172(3) . ?
O1 C6 1.399(4) . ?
O2 C6 1.404(4) . ?
O3 C17 1.371(4) . ?
O4 C17 1.429(4) . ?
O4 C23 1.435(4) . ?
O5 C29 1.363(5) . ?
O6 C35 1.421(7) . ?
O6 C29 1.424(5) . ?
O7 C36 1.272(5) . ?
O8 C36 1.252(5) . ?
9 C43 1.246(5) . ?
10 C43 1.268(5) . ?
O11 C50 1.280(5) . ?
O12 C50 1.245(5) . ?
13 N7 1.281(5) . ?
14 N7 1.271(4) . ?
15 N7 1.217(5) . ?
N1 C5 1.328(5) . ?
N1 C1 1.351(5) . ?
N2 C7 1.337(5) . ?
N2 C11 1.352(5) . ?
N3 C16 1.341(5) . ?
N3 C12 1.347(5) . ?
N4 C18 1.345(5) . ?
N4 C22 1.347(5) . ?
N5 C28 1.347(5) . ?
N5 C24 1.351(5) . ?
N6 C34 1.386(9) . ?
N6 C30 1.401(7) . ?
N8 C57 1.202(8) . ?
C1 C2 1.368(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.403(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.543(5) . ?
C6 C7 1.535(5) . ?
C7 C8 1.368(5) . ?
C8 C9 1.394(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.393(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.541(4) . ?
C17 C18 1.537(5) . ?
C18 C19 1.382(5) . ?
C19 C20 1.384(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.381(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.543(5) . ?
C29 C30 1.548(6) . ?
C30 C31 1.289(7) . ?
C31 C32 1.326(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.377(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.352(10) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.495(5) . ?
C37 C38 1.383(6) . ?
C37 C42 1.404(6) . ?
C38 C39 1.379(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.375(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.391(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.383(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.498(5) . ?
C44 C45 1.386(6) . ?
C44 C49 1.404(6) . ?
C45 C46 1.401(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.405(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.394(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.377(7) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.495(5) . ?
C51 C56 1.378(6) . ?
C51 C52 1.388(5) . ?
C52 C53 1.384(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.394(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.370(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.413(6) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.357(9) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

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
9 Tb1 O3 142.14(9) . . ?
9 Tb1 O12 82.39(9) . . ?
O3 Tb1 O12 135.19(9) . . ?
9 Tb1 O8 80.01(9) . . ?
O3 Tb1 O8 69.81(8) . . ?
O12 Tb1 O8 144.41(9) . . ?
9 Tb1 O2 77.19(9) . . ?
O3 Tb1 O2 104.03(8) . . ?
O12 Tb1 O2 76.20(9) . . ?
O8 Tb1 O2 128.57(9) . . ?
9 Tb1 O1 83.40(9) . . ?
O3 Tb1 O1 68.03(8) . . ?
O12 Tb1 O1 131.64(9) . . ?
O8 Tb1 O1 76.53(8) . . ?
O2 Tb1 O1 55.59(8) . . ?
9 Tb1 14 121.19(9) . . ?
O3 Tb1 14 82.30(9) . . ?
O12 Tb1 14 72.72(10) . . ?
O8 Tb1 14 90.49(9) . . ?
O2 Tb1 14 140.51(9) . . ?
O1 Tb1 14 150.14(8) . . ?
9 Tb1 13 70.25(9) . . ?
O3 Tb1 13 120.02(8) . . ?
O12 Tb1 13 70.73(10) . . ?
O8 Tb1 13 74.26(9) . . ?
O2 Tb1 13 135.84(8) . . ?
O1 Tb1 13 143.38(9) . . ?
14 Tb1 13 51.48(9) . . ?
9 Tb1 N4 147.59(9) . . ?
O3 Tb1 N4 61.45(8) . . ?
O12 Tb1 N4 76.30(9) . . ?
O8 Tb1 N4 130.44(8) . . ?
O2 Tb1 N4 74.22(9) . . ?
O1 Tb1 N4 92.72(8) . . ?
14 Tb1 N4 75.24(9) . . ?
13 Tb1 N4 123.13(9) . . ?
9 Tb1 N7 95.22(10) . . ?
O3 Tb1 N7 104.68(9) . . ?
O12 Tb1 N7 65.00(10) . . ?
O8 Tb1 N7 86.05(11) . . ?
O2 Tb1 N7 141.16(10) . . ?
O1 Tb1 N7 162.52(10) . . ?
14 Tb1 N7 25.97(9) . . ?
13 Tb1 N7 26.28(10) . . ?
N4 Tb1 N7 97.50(10) . . ?
9 Tb1 C6 82.76(9) . . ?
O3 Tb1 C6 82.94(9) . . ?
O12 Tb1 C6 104.14(9) . . ?
O8 Tb1 C6 104.02(9) . . ?
O2 Tb1 C6 28.00(9) . . ?
O1 Tb1 C6 28.05(8) . . ?
14 Tb1 C6 154.24(9) . . ?
13 Tb1 C6 152.90(9) . . ?
N4 Tb1 C6 79.17(9) . . ?
N7 Tb1 C6 169.14(10) . . ?
9 Tb1 Fe1 111.53(7) . . ?
O3 Tb1 Fe1 34.79(6) . . ?
O12 Tb1 Fe1 150.10(7) . . ?
O8 Tb1 Fe1 65.49(6) . . ?
O2 Tb1 Fe1 81.23(6) . . ?
O1 Tb1 Fe1 33.69(5) . . ?
14 Tb1 Fe1 116.45(6) . . ?
13 Tb1 Fe1 138.22(7) . . ?
N4 Tb1 Fe1 78.88(6) . . ?
N7 Tb1 Fe1 135.39(7) . . ?
C6 Tb1 Fe1 54.47(6) . . ?
O1 Fe1 O7 93.35(10) . . ?
O1 Fe1 O3 85.18(10) . . ?
O7 Fe1 O3 85.73(10) . . ?
O1 Fe1 N3 153.76(11) . . ?
O7 Fe1 N3 102.32(11) . . ?
O3 Fe1 N3 75.27(11) . . ?
O1 Fe1 N1 77.00(10) . . ?
O7 Fe1 N1 170.10(11) . . ?
O3 Fe1 N1 95.48(11) . . ?
N3 Fe1 N1 87.47(11) . . ?
O1 Fe1 Cl1 106.06(8) . . ?
O7 Fe1 Cl1 91.42(8) . . ?
O3 Fe1 Cl1 168.57(7) . . ?
N3 Fe1 Cl1 94.59(9) . . ?
N1 Fe1 Cl1 89.23(9) . . ?
O1 Fe1 Tb1 44.30(7) . . ?
O7 Fe1 Tb1 83.56(7) . . ?
O3 Fe1 Tb1 41.50(7) . . ?
N3 Fe1 Tb1 116.26(9) . . ?
N1 Fe1 Tb1 90.83(8) . . ?
Cl1 Fe1 Tb1 149.12(3) . . ?
O5 Fe2 O2 95.80(10) . . ?
O5 Fe2 O11 96.91(12) . . ?
O2 Fe2 O11 95.06(11) . . ?
O5 Fe2 10 159.17(11) . . ?
O2 Fe2 10 102.41(10) . . ?
O11 Fe2 10 91.52(12) . . ?
O5 Fe2 N2 90.94(12) . . ?
O2 Fe2 N2 78.26(11) . . ?
O11 Fe2 N2 170.20(12) . . ?
10 Fe2 N2 83.04(11) . . ?
O5 Fe2 N5 77.32(12) . . ?
O2 Fe2 N5 173.11(12) . . ?
O11 Fe2 N5 86.04(12) . . ?
10 Fe2 N5 84.34(11) . . ?
N2 Fe2 N5 101.46(12) . . ?
C6 O1 Fe1 123.3(2) . . ?
C6 O1 Tb1 96.15(19) . . ?
Fe1 O1 Tb1 102.01(10) . . ?
C6 O2 Fe2 120.9(2) . . ?
C6 O2 Tb1 98.43(18) . . ?
Fe2 O2 Tb1 123.91(11) . . ?
C17 O3 Fe1 120.6(2) . . ?
C17 O3 Tb1 125.8(2) . . ?
Fe1 O3 Tb1 103.71(10) . . ?
C17 O4 C23 113.6(3) . . ?
C29 O5 Fe2 120.5(2) . . ?
C35 O6 C29 113.4(4) . . ?
C36 O7 Fe1 126.0(2) . . ?
C36 O8 Tb1 133.8(2) . . ?
C43 9 Tb1 150.1(3) . . ?
C43 10 Fe2 127.1(2) . . ?
C50 O11 Fe2 135.1(2) . . ?
C50 O12 Tb1 144.3(3) . . ?
N7 13 Tb1 93.7(2) . . ?
N7 14 Tb1 95.8(2) . . ?
C5 N1 C1 118.5(3) . . ?
C5 N1 Fe1 114.5(2) . . ?
C1 N1 Fe1 126.9(2) . . ?
C7 N2 C11 119.0(3) . . ?
C7 N2 Fe2 114.8(2) . . ?
C11 N2 Fe2 126.2(3) . . ?
C16 N3 C12 119.2(3) . . ?
C16 N3 Fe1 114.9(2) . . ?
C12 N3 Fe1 125.9(3) . . ?
C18 N4 C22 117.1(3) . . ?
C18 N4 Tb1 118.9(2) . . ?
C22 N4 Tb1 123.8(2) . . ?
C28 N5 C24 118.6(3) . . ?
C28 N5 Fe2 112.1(3) . . ?
C24 N5 Fe2 128.3(3) . . ?
C34 N6 C30 116.9(7) . . ?
15 N7 14 121.5(4) . . ?
15 N7 13 122.7(4) . . ?
14 N7 13 115.6(3) . . ?
15 N7 Tb1 161.9(4) . . ?
14 N7 Tb1 58.24(19) . . ?
13 N7 Tb1 59.99(19) . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.7(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 C6 115.4(3) . . ?
C4 C5 C6 121.8(3) . . ?
O1 C6 O2 108.1(3) . . ?
O1 C6 C7 109.2(3) . . ?
O2 C6 C7 110.5(3) . . ?
O1 C6 C5 109.8(3) . . ?
O2 C6 C5 109.4(3) . . ?
C7 C6 C5 109.9(3) . . ?
O1 C6 Tb1 55.79(16) . . ?
O2 C6 Tb1 53.56(15) . . ?
C7 C6 Tb1 135.2(2) . . ?
C5 C6 Tb1 114.9(2) . . ?
N2 C7 C8 122.1(3) . . ?
N2 C7 C6 115.0(3) . . ?
C8 C7 C6 122.9(3) . . ?
C7 C8 C9 118.6(3) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N2 C11 C10 122.4(3) . . ?
N2 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N3 C12 C13 121.6(4) . . ?
N3 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 119.1(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
N3 C16 C15 121.8(3) . . ?
N3 C16 C17 115.4(3) . . ?
C15 C16 C17 122.7(3) . . ?
O3 C17 O4 113.4(3) . . ?
O3 C17 C18 109.0(3) . . ?
O4 C17 C18 103.0(3) . . ?
O3 C17 C16 107.8(3) . . ?
O4 C17 C16 108.4(3) . . ?
C18 C17 C16 115.4(3) . . ?
N4 C18 C19 122.9(3) . . ?
N4 C18 C17 113.2(3) . . ?
C19 C18 C17 123.8(3) . . ?
C18 C19 C20 119.0(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C21 118.7(4) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C22 C21 C20 118.7(4) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
N4 C22 C21 123.5(3) . . ?
N4 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C25 121.7(4) . . ?
N5 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 119.2(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
N5 C28 C27 122.3(4) . . ?
N5 C28 C29 114.2(3) . . ?
C27 C28 C29 123.5(4) . . ?
O5 C29 O6 112.3(4) . . ?
O5 C29 C28 109.6(3) . . ?
O6 C29 C28 109.8(3) . . ?
O5 C29 C30 110.5(3) . . ?
O6 C29 C30 102.9(3) . . ?
C28 C29 C30 111.6(4) . . ?
C31 C30 N6 123.1(5) . . ?
C31 C30 C29 120.6(4) . . ?
N6 C30 C29 116.3(5) . . ?
C30 C31 C32 118.5(5) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C31 C32 C33 123.6(6) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C34 C33 C32 117.5(6) . . ?
C34 C33 H33 121.3 . . ?
C32 C33 H33 121.3 . . ?
C33 C34 N6 120.3(6) . . ?
C33 C34 H34 119.8 . . ?
N6 C34 H34 119.8 . . ?
O6 C35 H35A 109.5 . . ?
O6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 O7 125.4(3) . . ?
O8 C36 C37 119.1(3) . . ?
O7 C36 C37 115.5(3) . . ?
C38 C37 C42 119.0(4) . . ?
C38 C37 C36 120.7(3) . . ?
C42 C37 C36 120.3(3) . . ?
C39 C38 C37 121.1(4) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.5(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C37 119.8(4) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
9 C43 10 125.2(4) . . ?
9 C43 C44 116.7(3) . . ?
10 C43 C44 118.1(3) . . ?
C45 C44 C49 120.7(4) . . ?
C45 C44 C43 119.9(4) . . ?
C49 C44 C43 119.2(4) . . ?
C44 C45 C46 119.5(5) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 119.4(5) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 120.1(5) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 120.3(5) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C44 119.6(5) . . ?
C48 C49 H49 120.2 . . ?
C44 C49 H49 120.2 . . ?
O12 C50 O11 123.9(4) . . ?
O12 C50 C51 120.2(4) . . ?
O11 C50 C51 115.9(3) . . ?
C56 C51 C52 120.5(4) . . ?
C56 C51 C50 118.7(3) . . ?
C52 C51 C50 120.8(4) . . ?
C53 C52 C51 120.1(4) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.2(4) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 119.4(4) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 121.0(4) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C51 C56 C55 118.7(4) . . ?
C51 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
N8 C57 C58 178.3(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_refine_diff_density_max         0.831
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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 2222629'
loop_
_audit_author_name
_audit_author_address
'Anastasios J. Tasiopoulos'
;University of Cyprus 
Cyprus
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H45 Cl Fe2 Ho N7 O15, C2 H3 N'
_chemical_formula_sum            'C58 H48 Cl Fe2 Ho N8 O15'
_chemical_formula_weight         1409.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.1620(12)
_cell_length_b                   13.6340(5)
_cell_length_c                   23.3820(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.710(3)
_cell_angle_gamma                90
_cell_volume                     11489.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    104(1)
_cell_measurement_reflns_used    7355
_cell_measurement_theta_min      3.8560
_cell_measurement_theta_max      74.0310

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             5664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    7.529
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.783
_oxdiff_exptl_absorpt_empirical_full_max 1.593
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      104(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            20925
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.466
_diffrn_reflns_theta_max         66.997
_diffrn_reflns_theta_full        66.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10213
_reflns_number_gt                8151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²+6.4521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10213
_refine_ls_number_parameters     767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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
Ho1 Ho 0.34853(2) 0.48177(2) 0.46774(2) 0.02131(10) Uani 1 1 d . . . . .
Fe1 Fe 0.38921(2) 0.48121(5) 0.60523(2) 0.01935(14) Uani 1 1 d . . . . .
Fe2 Fe 0.41091(2) 0.31271(5) 0.38605(3) 0.02533(16) Uani 1 1 d . . . . .
Cl1 Cl 0.44221(3) 0.49085(8) 0.66659(4) 0.0275(2) Uani 1 1 d . . . . .
O1 O 0.40542(7) 0.45930(19) 0.52872(11) 0.0197(5) Uani 1 1 d . . . . .
O2 O 0.39054(7) 0.3486(2) 0.45836(11) 0.0225(6) Uani 1 1 d . . . . .
O3 O 0.33761(7) 0.4830(2) 0.56471(11) 0.0204(6) Uani 1 1 d . . . . .
O4 O 0.27384(7) 0.4842(2) 0.57586(12) 0.0249(6) Uani 1 1 d . . . . .
O5 O 0.41663(9) 0.1748(2) 0.40446(12) 0.0327(7) Uani 1 1 d . . . . .
O6 O 0.43999(12) 0.0243(3) 0.38001(18) 0.0546(10) Uani 1 1 d . . . . .
O7 O 0.36027(8) 0.6402(2) 0.50692(11) 0.0261(6) Uani 1 1 d . . . . .
O8 O 0.38809(7) 0.6250(2) 0.59616(11) 0.0242(6) Uani 1 1 d . . . . .
O9 O 0.38813(8) 0.5432(2) 0.40474(12) 0.0291(6) Uani 1 1 d . . . . .
O10 O 0.42054(8) 0.4463(2) 0.35002(12) 0.0304(7) Uani 1 1 d . . . . .
O11 O 0.36206(9) 0.3018(2) 0.34249(12) 0.0368(7) Uani 1 1 d . . . . .
O12 O 0.32318(9) 0.3978(2) 0.38604(11) 0.0311(7) Uani 1 1 d . . . . .
O13 O 0.31513(8) 0.6006(2) 0.40090(12) 0.0317(7) Uani 1 1 d . . . . .
O14 O 0.28213(8) 0.5178(2) 0.45705(12) 0.0328(7) Uani 1 1 d . . . . .
O15 O 0.25543(10) 0.5861(4) 0.38031(17) 0.0676(13) Uani 1 1 d . . . . .
N1 N 0.39610(9) 0.3212(3) 0.60260(14) 0.0245(7) Uani 1 1 d . . . . .
N2 N 0.46027(9) 0.3467(3) 0.43919(14) 0.0258(7) Uani 1 1 d . . . . .
N3 N 0.35278(9) 0.4576(3) 0.67247(14) 0.0230(7) Uani 1 1 d . . . . .
N4 N 0.31750(9) 0.3283(2) 0.50930(13) 0.0228(7) Uani 1 1 d . . . . .
N5 N 0.43420(11) 0.2536(3) 0.31079(15) 0.0338(9) Uani 1 1 d . . . . .
N6 N 0.3597(3) 0.0359(7) 0.3970(3) 0.128(4) Uani 1 1 d . . . . .
N7 N 0.28354(11) 0.5704(4) 0.41242(16) 0.0405(10) Uani 1 1 d . . . . .
N8 N 0.5546(3) 0.1047(8) 0.4367(4) 0.143(4) Uani 1 1 d . . . . .
C1 C 0.39151(13) 0.2569(3) 0.64517(18) 0.0327(10) Uani 1 1 d . . . . .
H1 H 0.384489 0.280443 0.680012 0.039 Uiso 1 1 calc R U . . .
C2 C 0.39684(15) 0.1578(4) 0.6389(2) 0.0412(12) Uani 1 1 d . . . . .
H2 H 0.393322 0.114795 0.668884 0.049 Uiso 1 1 calc R U . . .
C3 C 0.40763(16) 0.1231(4) 0.5868(2) 0.0431(12) Uani 1 1 d . . . . .
H3 H 0.411107 0.056339 0.581235 0.052 Uiso 1 1 calc R U . . .
C4 C 0.41313(13) 0.1891(3) 0.54327(19) 0.0326(10) Uani 1 1 d . . . . .
H4 H 0.420475 0.167579 0.508199 0.039 Uiso 1 1 calc R U . . .
C5 C 0.40743(11) 0.2880(3) 0.55319(17) 0.0247(8) Uani 1 1 d . . . . .
C6 C 0.41392(11) 0.3662(3) 0.50789(15) 0.0210(8) Uani 1 1 d . . . . .
C7 C 0.45473(11) 0.3641(3) 0.49418(16) 0.0219(8) Uani 1 1 d . . . . .
C8 C 0.48403(12) 0.3828(3) 0.53469(18) 0.0310(9) Uani 1 1 d . . . . .
H8 H 0.479779 0.394813 0.572755 0.037 Uiso 1 1 calc R U . . .
C9 C 0.51950(12) 0.3834(4) 0.51753(19) 0.0343(10) Uani 1 1 d . . . . .
H9 H 0.539565 0.394933 0.544161 0.041 Uiso 1 1 calc R U . . .
C10 C 0.52534(12) 0.3667(3) 0.4600(2) 0.0344(10) Uani 1 1 d . . . . .
H10 H 0.549090 0.368140 0.447497 0.041 Uiso 1 1 calc R U . . .
C11 C 0.49522(12) 0.3483(3) 0.42290(18) 0.0305(9) Uani 1 1 d . . . . .
H11 H 0.498844 0.336206 0.384619 0.037 Uiso 1 1 calc R U . . .
C12 C 0.36217(12) 0.4644(3) 0.72940(17) 0.0273(9) Uani 1 1 d . . . . .
H12 H 0.386604 0.478867 0.742156 0.033 Uiso 1 1 calc R U . . .
C13 C 0.33654(12) 0.4506(3) 0.76916(17) 0.0296(9) Uani 1 1 d . . . . .
H13 H 0.343643 0.455431 0.808191 0.036 Uiso 1 1 calc R U . . .
C14 C 0.30033(12) 0.4296(3) 0.75049(18) 0.0283(9) Uani 1 1 d . . . . .
H14 H 0.282651 0.420457 0.776731 0.034 Uiso 1 1 calc R U . . .
C15 C 0.29051(12) 0.4222(3) 0.69191(17) 0.0284(9) Uani 1 1 d . . . . .
H15 H 0.266227 0.407598 0.678392 0.034 Uiso 1 1 calc R U . . .
C16 C 0.31733(11) 0.4368(3) 0.65421(16) 0.0218(8) Uani 1 1 d . . . . .
C17 C 0.30882(10) 0.4361(3) 0.58843(16) 0.0218(8) Uani 1 1 d . . . . .
C18 C 0.30301(10) 0.3355(3) 0.56103(16) 0.0224(8) Uani 1 1 d . . . . .
C19 C 0.28357(12) 0.2598(3) 0.58378(18) 0.0286(9) Uani 1 1 d . . . . .
H19 H 0.274406 0.266795 0.619577 0.034 Uiso 1 1 calc R U . . .
C20 C 0.27772(13) 0.1736(3) 0.55325(19) 0.0326(10) Uani 1 1 d . . . . .
H20 H 0.264166 0.122616 0.567710 0.039 Uiso 1 1 calc R U . . .
C21 C 0.29246(13) 0.1648(3) 0.50068(18) 0.0320(10) Uani 1 1 d . . . . .
H21 H 0.289130 0.107664 0.479116 0.038 Uiso 1 1 calc R U . . .
C22 C 0.31223(12) 0.2427(3) 0.48104(17) 0.0284(9) Uani 1 1 d . . . . .
H22 H 0.322547 0.235709 0.446130 0.034 Uiso 1 1 calc R U . . .
C23 C 0.27504(12) 0.5881(3) 0.58519(19) 0.0321(10) Uani 1 1 d . . . . .
H23A H 0.250808 0.615395 0.575970 0.048 Uiso 1 1 calc R U . . .
H23B H 0.282802 0.601220 0.624699 0.048 Uiso 1 1 calc R U . . .
H23C H 0.292301 0.617282 0.561151 0.048 Uiso 1 1 calc R U . . .
C24 C 0.44373(13) 0.3020(4) 0.26411(18) 0.0354(10) Uani 1 1 d . . . . .
H24 H 0.443935 0.370221 0.264413 0.042 Uiso 1 1 calc R U . . .
C25 C 0.45318(15) 0.2532(4) 0.2159(2) 0.0451(12) Uani 1 1 d . . . . .
H25 H 0.460030 0.288141 0.184267 0.054 Uiso 1 1 calc R U . . .
C26 C 0.45239(15) 0.1502(4) 0.2149(2) 0.0466(13) Uani 1 1 d . . . . .
H26 H 0.458851 0.116032 0.182776 0.056 Uiso 1 1 calc R U . . .
C27 C 0.44193(15) 0.1006(4) 0.2621(2) 0.0452(12) Uani 1 1 d . . . . .
H27 H 0.441623 0.032381 0.262663 0.054 Uiso 1 1 calc R U . . .
C28 C 0.43177(13) 0.1540(4) 0.3092(2) 0.0365(10) Uani 1 1 d . . . . .
C29 C 0.41770(15) 0.1071(4) 0.3628(2) 0.0421(12) Uani 1 1 d . . . . .
C30 C 0.37874(17) 0.0602(4) 0.3493(2) 0.0479(13) Uani 1 1 d . . . . .
C31 C 0.36490(16) 0.0480(5) 0.2976(2) 0.0543(15) Uani 1 1 d . . . . .
H31 H 0.378484 0.065041 0.266952 0.065 Uiso 1 1 calc R U . . .
C32 C 0.3311(2) 0.0108(6) 0.2880(3) 0.082(2) Uani 1 1 d . . . . .
H32 H 0.321269 0.003053 0.250216 0.098 Uiso 1 1 calc R U . . .
C33 C 0.3098(2) -0.0168(5) 0.3314(3) 0.0710(19) Uani 1 1 d . . . . .
H33 H 0.286261 -0.043373 0.323557 0.085 Uiso 1 1 calc R U . . .
C34 C 0.3244(3) -0.0041(8) 0.3854(4) 0.118(4) Uani 1 1 d . . . . .
H34 H 0.310735 -0.022208 0.415681 0.141 Uiso 1 1 calc R U . . .
C35 C 0.47626(18) 0.0512(6) 0.4017(3) 0.073(2) Uani 1 1 d . . . . .
H35A H 0.490187 -0.006715 0.412725 0.109 Uiso 1 1 calc R U . . .
H35B H 0.488306 0.085626 0.372642 0.109 Uiso 1 1 calc R U . . .
H35C H 0.474895 0.092893 0.434577 0.109 Uiso 1 1 calc R U . . .
C36 C 0.36862(11) 0.6714(3) 0.55623(17) 0.0237(8) Uani 1 1 d . . . . .
C37 C 0.35608(11) 0.7717(3) 0.57263(17) 0.0259(9) Uani 1 1 d . . . . .
C38 C 0.36793(13) 0.8119(3) 0.62557(19) 0.0331(10) Uani 1 1 d . . . . .
H38 H 0.384280 0.777128 0.650786 0.040 Uiso 1 1 calc R U . . .
C39 C 0.35558(15) 0.9033(4) 0.6410(2) 0.0407(11) Uani 1 1 d . . . . .
H39 H 0.363926 0.930549 0.676177 0.049 Uiso 1 1 calc R U . . .
C40 C 0.33080(14) 0.9541(4) 0.6039(2) 0.0414(12) Uani 1 1 d . . . . .
H40 H 0.322560 1.015790 0.614118 0.050 Uiso 1 1 calc R U . . .
C41 C 0.31829(15) 0.9141(4) 0.5522(2) 0.0452(12) Uani 1 1 d . . . . .
H41 H 0.301195 0.948308 0.527934 0.054 Uiso 1 1 calc R U . . .
C42 C 0.33075(14) 0.8237(3) 0.5358(2) 0.0366(10) Uani 1 1 d . . . . .
H42 H 0.322355 0.797433 0.500376 0.044 Uiso 1 1 calc R U . . .
C43 C 0.41070(11) 0.5298(3) 0.36807(16) 0.0248(9) Uani 1 1 d . . . . .
C44 C 0.42775(13) 0.6186(3) 0.34400(18) 0.0324(10) Uani 1 1 d . . . . .
C45 C 0.40921(17) 0.7068(4) 0.3426(3) 0.0570(15) Uani 1 1 d . . . . .
H45 H 0.385629 0.710222 0.355658 0.068 Uiso 1 1 calc R U . . .
C46 C 0.4253(2) 0.7906(5) 0.3219(4) 0.081(2) Uani 1 1 d . . . . .
H46 H 0.411582 0.847956 0.316248 0.097 Uiso 1 1 calc R U . . .
C47 C 0.4627(2) 0.7874(6) 0.3097(4) 0.081(2) Uani 1 1 d . . . . .
H47 H 0.474543 0.844701 0.299573 0.098 Uiso 1 1 calc R U . . .
C48 C 0.48218(17) 0.6995(5) 0.3126(3) 0.0581(16) Uani 1 1 d . . . . .
H48 H 0.506891 0.697609 0.304398 0.070 Uiso 1 1 calc R U . . .
C49 C 0.46435(14) 0.6145(4) 0.3280(2) 0.0410(11) Uani 1 1 d . . . . .
H49 H 0.476654 0.554679 0.327754 0.049 Uiso 1 1 calc R U . . .
C50 C 0.33065(12) 0.3424(3) 0.34669(17) 0.0274(9) Uani 1 1 d . . . . .
C51 C 0.30104(13) 0.3170(3) 0.30043(17) 0.0300(9) Uani 1 1 d . . . . .
C52 C 0.30946(14) 0.2620(4) 0.25301(19) 0.0363(11) Uani 1 1 d . . . . .
H52 H 0.333573 0.239981 0.250187 0.044 Uiso 1 1 calc R U . . .
C53 C 0.28207(15) 0.2402(4) 0.2101(2) 0.0408(12) Uani 1 1 d . . . . .
H53 H 0.287795 0.204461 0.178076 0.049 Uiso 1 1 calc R U . . .
C54 C 0.24623(14) 0.2716(4) 0.21504(19) 0.0411(12) Uani 1 1 d . . . . .
H54 H 0.227683 0.256525 0.186479 0.049 Uiso 1 1 calc R U . . .
C55 C 0.23785(13) 0.3250(4) 0.2618(2) 0.0437(12) Uani 1 1 d . . . . .
H55 H 0.213573 0.345426 0.265028 0.052 Uiso 1 1 calc R U . . .
C56 C 0.26550(13) 0.3489(4) 0.30460(18) 0.0350(10) Uani 1 1 d . . . . .
H56 H 0.259798 0.386440 0.335905 0.042 Uiso 1 1 calc R U . . .
C57 C 0.5658(3) 0.1347(7) 0.4850(5) 0.098(3) Uani 1 1 d . . . . .
C58 C 0.5778(4) 0.1705(9) 0.5372(4) 0.135(4) Uani 1 1 d . . . . .
H58A H 0.596719 0.218863 0.532910 0.202 Uiso 1 1 calc R U . . .
H58B H 0.587910 0.118029 0.561012 0.202 Uiso 1 1 calc R U . . .
H58C H 0.557465 0.200041 0.554646 0.202 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O9 2.295(3) . ?
Ho1 O3 2.333(3) . ?
Ho1 O12 2.348(3) . ?
Ho1 O7 2.370(3) . ?
Ho1 O2 2.389(3) . ?
Ho1 O1 2.425(3) . ?
Ho1 O14 2.444(3) . ?
Ho1 O13 2.493(3) . ?
Ho1 N4 2.600(3) . ?
Ho1 N7 2.856(4) . ?
Ho1 C6 2.931(4) . ?
Ho1 Fe1 3.4240(6) . ?
Fe1 O1 1.951(3) . ?
Fe1 O8 1.972(3) . ?
Fe1 O3 2.023(3) . ?
Fe1 N3 2.157(3) . ?
Fe1 N1 2.197(4) . ?
Fe1 Cl1 2.3016(11) . ?
Fe2 O5 1.936(3) . ?
Fe2 O2 1.961(3) . ?
Fe2 O11 1.971(3) . ?
Fe2 O10 2.049(3) . ?
Fe2 N2 2.140(3) . ?
Fe2 N5 2.168(4) . ?
O1 C6 1.402(5) . ?
O2 C6 1.398(4) . ?
O3 C17 1.377(5) . ?
O4 C17 1.434(5) . ?
O4 C23 1.434(5) . ?
O5 C29 1.345(6) . ?
O6 C35 1.416(8) . ?
O6 C29 1.426(6) . ?
O7 C36 1.243(5) . ?
O8 C36 1.288(5) . ?
O9 C43 1.245(5) . ?
O10 C43 1.275(5) . ?
O11 C50 1.274(5) . ?
O12 C50 1.238(5) . ?
O13 N7 1.264(5) . ?
O14 N7 1.271(5) . ?
O15 N7 1.232(5) . ?
N1 C5 1.336(5) . ?
N1 C1 1.347(5) . ?
N2 C7 1.339(5) . ?
N2 C11 1.349(5) . ?
N3 C16 1.348(5) . ?
N3 C12 1.350(5) . ?
N4 C22 1.347(5) . ?
N4 C18 1.360(5) . ?
N5 C24 1.344(6) . ?
N5 C28 1.361(6) . ?
N6 C34 1.393(11) . ?
N6 C30 1.398(9) . ?
N8 C57 1.236(12) . ?
C1 C2 1.375(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.393(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.535(5) . ?
C6 C7 1.536(5) . ?
C7 C8 1.386(6) . ?
C8 C9 1.375(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.397(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.359(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.379(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.544(5) . ?
C17 C18 1.521(6) . ?
C18 C19 1.379(6) . ?
C19 C20 1.382(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.376(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.406(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.394(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.531(7) . ?
C29 C30 1.556(8) . ?
C30 C31 1.282(7) . ?
C31 C32 1.327(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.375(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.339(12) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.499(6) . ?
C37 C38 1.389(6) . ?
C37 C42 1.398(6) . ?
C38 C39 1.382(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.368(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.490(6) . ?
C44 C45 1.375(7) . ?
C44 C49 1.406(7) . ?
C45 C46 1.388(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.406(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.389(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.387(8) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.499(6) . ?
C51 C56 1.368(7) . ?
C51 C52 1.392(6) . ?
C52 C53 1.384(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.379(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.367(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.394(6) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.354(13) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

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
O9 Ho1 O3 141.76(10) . . ?
O9 Ho1 O12 83.00(11) . . ?
O3 Ho1 O12 135.09(10) . . ?
O9 Ho1 O7 79.30(10) . . ?
O3 Ho1 O7 69.96(9) . . ?
O12 Ho1 O7 143.53(10) . . ?
O9 Ho1 O2 77.49(10) . . ?
O3 Ho1 O2 104.73(9) . . ?
O12 Ho1 O2 76.31(10) . . ?
O7 Ho1 O2 129.26(9) . . ?
O9 Ho1 O1 83.07(10) . . ?
O3 Ho1 O1 68.45(9) . . ?
O12 Ho1 O1 132.27(10) . . ?
O7 Ho1 O1 76.79(9) . . ?
O2 Ho1 O1 56.13(9) . . ?
O9 Ho1 O14 121.38(10) . . ?
O3 Ho1 O14 81.64(9) . . ?
O12 Ho1 O14 72.55(11) . . ?
O7 Ho1 O14 89.98(11) . . ?
O2 Ho1 O14 140.39(10) . . ?
O1 Ho1 O14 149.87(9) . . ?
O9 Ho1 O13 69.90(10) . . ?
O3 Ho1 O13 119.51(9) . . ?
O12 Ho1 O13 70.74(11) . . ?
O7 Ho1 O13 73.29(10) . . ?
O2 Ho1 O13 135.67(9) . . ?
O1 Ho1 O13 142.63(10) . . ?
O14 Ho1 O13 51.96(10) . . ?
O9 Ho1 N4 147.62(11) . . ?
O3 Ho1 N4 61.95(9) . . ?
O12 Ho1 N4 76.12(10) . . ?
O7 Ho1 N4 131.13(10) . . ?
O2 Ho1 N4 73.73(10) . . ?
O1 Ho1 N4 92.86(9) . . ?
O14 Ho1 N4 75.50(10) . . ?
O13 Ho1 N4 123.75(10) . . ?
O9 Ho1 N7 95.08(11) . . ?
O3 Ho1 N7 103.80(10) . . ?
O12 Ho1 N7 65.55(12) . . ?
O7 Ho1 N7 84.50(12) . . ?
O2 Ho1 N7 141.79(11) . . ?
O1 Ho1 N7 161.23(12) . . ?
O14 Ho1 N7 26.29(10) . . ?
O13 Ho1 N7 26.23(11) . . ?
N4 Ho1 N7 98.36(11) . . ?
O9 Ho1 C6 82.65(11) . . ?
O3 Ho1 C6 83.63(10) . . ?
O12 Ho1 C6 104.44(10) . . ?
O7 Ho1 C6 104.57(10) . . ?
O2 Ho1 C6 28.18(9) . . ?
O1 Ho1 C6 28.39(9) . . ?
O14 Ho1 C6 154.30(11) . . ?
O13 Ho1 C6 152.45(10) . . ?
N4 Ho1 C6 79.01(10) . . ?
N7 Ho1 C6 169.97(12) . . ?
O9 Ho1 Fe1 111.15(8) . . ?
O3 Ho1 Fe1 35.07(6) . . ?
O12 Ho1 Fe1 150.67(8) . . ?
O7 Ho1 Fe1 65.78(7) . . ?
O2 Ho1 Fe1 81.78(6) . . ?
O1 Ho1 Fe1 33.81(6) . . ?
O14 Ho1 Fe1 116.06(7) . . ?
O13 Ho1 Fe1 137.62(7) . . ?
N4 Ho1 Fe1 79.20(7) . . ?
N7 Ho1 Fe1 134.46(8) . . ?
C6 Ho1 Fe1 54.89(7) . . ?
O1 Fe1 O8 93.36(11) . . ?
O1 Fe1 O3 84.68(11) . . ?
O8 Fe1 O3 85.85(11) . . ?
O1 Fe1 N3 153.28(12) . . ?
O8 Fe1 N3 102.61(12) . . ?
O3 Fe1 N3 75.39(11) . . ?
O1 Fe1 N1 77.23(12) . . ?
O8 Fe1 N1 170.22(12) . . ?
O3 Fe1 N1 95.81(12) . . ?
N3 Fe1 N1 87.12(13) . . ?
O1 Fe1 Cl1 106.43(8) . . ?
O8 Fe1 Cl1 91.09(8) . . ?
O3 Fe1 Cl1 168.64(8) . . ?
N3 Fe1 Cl1 94.67(9) . . ?
N1 Fe1 Cl1 89.06(9) . . ?
O1 Fe1 Ho1 43.75(8) . . ?
O8 Fe1 Ho1 83.87(8) . . ?
O3 Fe1 Ho1 41.52(7) . . ?
N3 Fe1 Ho1 116.33(9) . . ?
N1 Fe1 Ho1 90.97(9) . . ?
Cl1 Fe1 Ho1 148.96(3) . . ?
O5 Fe2 O2 95.24(12) . . ?
O5 Fe2 O11 96.70(14) . . ?
O2 Fe2 O11 94.60(12) . . ?
O5 Fe2 O10 159.41(13) . . ?
O2 Fe2 O10 102.79(12) . . ?
O11 Fe2 O10 91.71(13) . . ?
O5 Fe2 N2 90.71(14) . . ?
O2 Fe2 N2 78.46(12) . . ?
O11 Fe2 N2 170.31(14) . . ?
O10 Fe2 N2 83.35(13) . . ?
O5 Fe2 N5 77.17(14) . . ?
O2 Fe2 N5 172.40(14) . . ?
O11 Fe2 N5 86.79(14) . . ?
O10 Fe2 N5 84.61(14) . . ?
N2 Fe2 N5 100.98(14) . . ?
C6 O1 Fe1 123.2(2) . . ?
C6 O1 Ho1 96.3(2) . . ?
Fe1 O1 Ho1 102.45(11) . . ?
C6 O2 Fe2 120.9(2) . . ?
C6 O2 Ho1 98.0(2) . . ?
Fe2 O2 Ho1 123.74(13) . . ?
C17 O3 Fe1 120.3(2) . . ?
C17 O3 Ho1 125.6(2) . . ?
Fe1 O3 Ho1 103.41(11) . . ?
C17 O4 C23 113.9(3) . . ?
C29 O5 Fe2 121.0(3) . . ?
C35 O6 C29 112.4(5) . . ?
C36 O7 Ho1 133.9(3) . . ?
C36 O8 Fe1 124.9(2) . . ?
C43 O9 Ho1 150.2(3) . . ?
C43 O10 Fe2 126.6(3) . . ?
C50 O11 Fe2 134.0(3) . . ?
C50 O12 Ho1 143.9(3) . . ?
N7 O13 Ho1 93.1(2) . . ?
N7 O14 Ho1 95.3(2) . . ?
C5 N1 C1 118.9(4) . . ?
C5 N1 Fe1 113.8(3) . . ?
C1 N1 Fe1 127.2(3) . . ?
C7 N2 C11 119.1(4) . . ?
C7 N2 Fe2 114.3(3) . . ?
C11 N2 Fe2 126.5(3) . . ?
C16 N3 C12 118.9(3) . . ?
C16 N3 Fe1 115.0(2) . . ?
C12 N3 Fe1 126.1(3) . . ?
C22 N4 C18 116.7(4) . . ?
C22 N4 Ho1 124.2(3) . . ?
C18 N4 Ho1 118.9(3) . . ?
C24 N5 C28 119.2(4) . . ?
C24 N5 Fe2 128.3(3) . . ?
C28 N5 Fe2 111.4(3) . . ?
C34 N6 C30 116.2(7) . . ?
O15 N7 O13 121.9(4) . . ?
O15 N7 O14 120.8(4) . . ?
O13 N7 O14 117.2(3) . . ?
O15 N7 Ho1 163.1(4) . . ?
O13 N7 Ho1 60.7(2) . . ?
O14 N7 Ho1 58.42(19) . . ?
N1 C1 C2 122.3(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C6 115.9(4) . . ?
C4 C5 C6 121.8(4) . . ?
O2 C6 O1 108.0(3) . . ?
O2 C6 C5 109.6(3) . . ?
O1 C6 C5 109.8(3) . . ?
O2 C6 C7 110.5(3) . . ?
O1 C6 C7 109.4(3) . . ?
C5 C6 C7 109.6(3) . . ?
O2 C6 Ho1 53.84(17) . . ?
O1 C6 Ho1 55.31(17) . . ?
C5 C6 Ho1 115.4(2) . . ?
C7 C6 Ho1 135.0(3) . . ?
N2 C7 C8 121.5(4) . . ?
N2 C7 C6 115.2(3) . . ?
C8 C7 C6 123.2(3) . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 119.9(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 117.9(4) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
N2 C11 C10 122.9(4) . . ?
N2 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N3 C12 C13 121.8(4) . . ?
N3 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N3 C16 C15 121.9(4) . . ?
N3 C16 C17 115.1(3) . . ?
C15 C16 C17 122.9(4) . . ?
O3 C17 O4 112.9(3) . . ?
O3 C17 C18 109.4(3) . . ?
O4 C17 C18 103.7(3) . . ?
O3 C17 C16 107.6(3) . . ?
O4 C17 C16 107.6(3) . . ?
C18 C17 C16 115.8(3) . . ?
N4 C18 C19 122.3(4) . . ?
N4 C18 C17 112.9(3) . . ?
C19 C18 C17 124.7(4) . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 118.6(4) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C22 C21 C20 118.4(4) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
N4 C22 C21 124.1(4) . . ?
N4 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C25 121.7(5) . . ?
N5 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 119.4(5) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 119.0(5) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 119.0(5) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
N5 C28 C27 121.5(5) . . ?
N5 C28 C29 114.8(4) . . ?
C27 C28 C29 123.7(5) . . ?
O5 C29 O6 112.9(4) . . ?
O5 C29 C28 109.7(4) . . ?
O6 C29 C28 110.1(4) . . ?
O5 C29 C30 110.5(4) . . ?
O6 C29 C30 102.3(4) . . ?
C28 C29 C30 111.2(4) . . ?
C31 C30 N6 122.8(6) . . ?
C31 C30 C29 121.4(5) . . ?
N6 C30 C29 115.7(5) . . ?
C30 C31 C32 119.5(6) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 122.9(7) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C34 C33 C32 117.4(7) . . ?
C34 C33 H33 121.3 . . ?
C32 C33 H33 121.3 . . ?
C33 C34 N6 121.2(8) . . ?
C33 C34 H34 119.4 . . ?
N6 C34 H34 119.4 . . ?
O6 C35 H35A 109.5 . . ?
O6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O7 C36 O8 125.5(4) . . ?
O7 C36 C37 119.6(4) . . ?
O8 C36 C37 114.9(3) . . ?
C38 C37 C42 119.1(4) . . ?
C38 C37 C36 120.7(4) . . ?
C42 C37 C36 120.1(4) . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.7(5) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 119.7(4) . . ?
C41 C42 H42 120.2 . . ?
C37 C42 H42 120.2 . . ?
O9 C43 O10 125.1(4) . . ?
O9 C43 C44 117.2(4) . . ?
O10 C43 C44 117.7(4) . . ?
C45 C44 C49 119.8(5) . . ?
C45 C44 C43 120.2(4) . . ?
C49 C44 C43 119.7(4) . . ?
C44 C45 C46 120.7(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 118.9(7) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C48 C47 C46 120.5(6) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 119.3(6) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C44 120.2(5) . . ?
C48 C49 H49 119.9 . . ?
C44 C49 H49 119.9 . . ?
O12 C50 O11 124.9(4) . . ?
O12 C50 C51 119.4(4) . . ?
O11 C50 C51 115.6(4) . . ?
C56 C51 C52 119.7(4) . . ?
C56 C51 C50 119.7(4) . . ?
C52 C51 C50 120.6(4) . . ?
C53 C52 C51 120.2(5) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 120.3(4) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 120.4(5) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 119.8(4) . . ?
C51 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
N8 C57 C58 178.1(12) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_refine_diff_density_max         0.832
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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 2222628'
loop_
_audit_author_name
_audit_author_address
'Anastasios J. Tasiopoulos'
;University of Cyprus 
Cyprus
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H45 Cl Dy Fe2 N7 O15 [+ solvent]'
_chemical_formula_sum            'C56 H45 Cl Dy Fe2 N7 O15 [+ solvent]'
_chemical_formula_weight         1365.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.1248(7)
_cell_length_b                   13.6090(3)
_cell_length_c                   23.3954(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.628(2)
_cell_angle_gamma                90
_cell_volume                     11464.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    9490
_cell_measurement_theta_min      3.8640
_cell_measurement_theta_max      73.8880

_exptl_crystal_description       needles
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             5480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.011
_exptl_absorpt_coefficient_mu    11.917
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.759
_oxdiff_exptl_absorpt_empirical_full_max 1.734
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            22211
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.472
_diffrn_reflns_theta_max         66.993
_diffrn_reflns_theta_full        66.993
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10183
_reflns_number_gt                8668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²+3.6317P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10183
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.39168(11) 0.2562(3) 0.64552(16) 0.0339(8) Uani 1 1 d . . . . .
H1 H 0.384566 0.279703 0.680321 0.041 Uiso 1 1 calc R U . . .
C2 C 0.39696(13) 0.1576(3) 0.63924(18) 0.0443(10) Uani 1 1 d . . . . .
H2 H 0.393565 0.114486 0.669226 0.053 Uiso 1 1 calc R U . . .
C3 C 0.40757(13) 0.1228(3) 0.58686(18) 0.0453(10) Uani 1 1 d . . . . .
H3 H 0.411002 0.055866 0.581261 0.054 Uiso 1 1 calc R U . . .
C4 C 0.41294(11) 0.1891(3) 0.54326(17) 0.0355(9) Uani 1 1 d . . . . .
H4 H 0.420131 0.167639 0.508063 0.043 Uiso 1 1 calc R U . . .
C5 C 0.40733(9) 0.2876(3) 0.55347(14) 0.0244(7) Uani 1 1 d . . . . .
C6 C 0.41414(9) 0.3662(2) 0.50836(14) 0.0234(7) Uani 1 1 d . . . . .
C7 C 0.45457(9) 0.3640(2) 0.49429(14) 0.0241(7) Uani 1 1 d . . . . .
C8 C 0.48395(10) 0.3824(3) 0.53426(16) 0.0336(8) Uani 1 1 d . . . . .
H8 H 0.479712 0.394882 0.572267 0.040 Uiso 1 1 calc R U . . .
C9 C 0.51957(11) 0.3821(3) 0.51742(17) 0.0387(9) Uani 1 1 d . . . . .
H9 H 0.539673 0.393010 0.544065 0.046 Uiso 1 1 calc R U . . .
C10 C 0.52523(11) 0.3652(3) 0.45989(17) 0.0366(9) Uani 1 1 d . . . . .
H10 H 0.549009 0.365967 0.447326 0.044 Uiso 1 1 calc R U . . .
C11 C 0.49495(10) 0.3477(3) 0.42265(16) 0.0335(8) Uani 1 1 d . . . . .
H11 H 0.498526 0.336494 0.384270 0.040 Uiso 1 1 calc R U . . .
C12 C 0.36235(10) 0.4638(3) 0.72945(16) 0.0306(8) Uani 1 1 d . . . . .
H12 H 0.386872 0.477444 0.742135 0.037 Uiso 1 1 calc R U . . .
C13 C 0.33651(11) 0.4502(3) 0.76935(15) 0.0331(8) Uani 1 1 d . . . . .
H13 H 0.343598 0.455484 0.808333 0.040 Uiso 1 1 calc R U . . .
C14 C 0.30026(10) 0.4289(3) 0.75089(16) 0.0332(8) Uani 1 1 d . . . . .
H14 H 0.282629 0.419181 0.777171 0.040 Uiso 1 1 calc R U . . .
C15 C 0.29043(10) 0.4222(3) 0.69243(15) 0.0293(8) Uani 1 1 d . . . . .
H15 H 0.266086 0.408201 0.678942 0.035 Uiso 1 1 calc R U . . .
C16 C 0.31731(10) 0.4367(3) 0.65466(14) 0.0263(7) Uani 1 1 d . . . . .
C17 C 0.30886(9) 0.4364(3) 0.58891(14) 0.0238(7) Uani 1 1 d . . . . .
C18 C 0.30289(9) 0.3355(3) 0.56154(14) 0.0239(7) Uani 1 1 d . . . . .
C19 C 0.28361(10) 0.2599(3) 0.58503(16) 0.0304(8) Uani 1 1 d . . . . .
H19 H 0.274737 0.266916 0.621029 0.036 Uiso 1 1 calc R U . . .
C20 C 0.27761(11) 0.1730(3) 0.55425(16) 0.0336(8) Uani 1 1 d . . . . .
H20 H 0.264216 0.121658 0.568803 0.040 Uiso 1 1 calc R U . . .
C21 C 0.29207(11) 0.1650(3) 0.50141(16) 0.0329(8) Uani 1 1 d . . . . .
H21 H 0.288615 0.107909 0.479789 0.040 Uiso 1 1 calc R U . . .
C22 C 0.31164(10) 0.2429(3) 0.48138(15) 0.0308(8) Uani 1 1 d . . . . .
H22 H 0.321724 0.236223 0.446239 0.037 Uiso 1 1 calc R U . . .
C23 C 0.27513(10) 0.5876(3) 0.58553(17) 0.0348(9) Uani 1 1 d . . . . .
H23A H 0.250890 0.615065 0.576386 0.052 Uiso 1 1 calc R U . . .
H23B H 0.282938 0.600879 0.624978 0.052 Uiso 1 1 calc R U . . .
H23C H 0.292408 0.616708 0.561406 0.052 Uiso 1 1 calc R U . . .
C24 C 0.44380(11) 0.3017(3) 0.26431(16) 0.0377(9) Uani 1 1 d . . . . .
H24 H 0.444168 0.370000 0.264691 0.045 Uiso 1 1 calc R U . . .
C25 C 0.45315(13) 0.2523(4) 0.21610(18) 0.0472(11) Uani 1 1 d . . . . .
H25 H 0.459830 0.286953 0.184260 0.057 Uiso 1 1 calc R U . . .
C26 C 0.45252(13) 0.1506(4) 0.21552(19) 0.0490(11) Uani 1 1 d . . . . .
H26 H 0.458950 0.116243 0.183397 0.059 Uiso 1 1 calc R U . . .
C27 C 0.44229(12) 0.1008(3) 0.26291(19) 0.0458(10) Uani 1 1 d . . . . .
H27 H 0.441965 0.032491 0.263420 0.055 Uiso 1 1 calc R U . . .
C28 C 0.43248(11) 0.1539(3) 0.30983(17) 0.0374(9) Uani 1 1 d . . . . .
C29 C 0.41832(13) 0.1065(3) 0.36307(18) 0.0427(10) Uani 1 1 d . . . . .
C30 C 0.37942(15) 0.0587(4) 0.3499(2) 0.0521(12) Uani 1 1 d . . . . .
C31 C 0.36525(14) 0.0485(4) 0.2988(2) 0.0620(15) Uani 1 1 d . . . . .
H31 H 0.378474 0.067225 0.268096 0.074 Uiso 1 1 calc R U . . .
C32 C 0.3315(2) 0.0109(5) 0.2896(3) 0.095(2) Uani 1 1 d . . . . .
H32 H 0.321785 0.003261 0.251802 0.114 Uiso 1 1 calc R U . . .
C33 C 0.30997(19) -0.0173(4) 0.3320(3) 0.0765(18) Uani 1 1 d . . . . .
H33 H 0.286228 -0.042735 0.324002 0.092 Uiso 1 1 calc R U . . .
C34 C 0.3253(2) -0.0060(7) 0.3872(4) 0.129(4) Uani 1 1 d . . . . .
H34 H 0.311921 -0.025151 0.417693 0.155 Uiso 1 1 calc R U . . .
C35 C 0.47661(17) 0.0518(6) 0.4019(3) 0.0829(19) Uani 1 1 d . . . . .
H35A H 0.490367 -0.006360 0.413114 0.124 Uiso 1 1 calc R U . . .
H35B H 0.488760 0.085565 0.372607 0.124 Uiso 1 1 calc R U . . .
H35C H 0.475378 0.094126 0.434509 0.124 Uiso 1 1 calc R U . . .
C36 C 0.36885(9) 0.6727(3) 0.55731(15) 0.0257(7) Uani 1 1 d . . . . .
C37 C 0.35653(10) 0.7728(3) 0.57369(15) 0.0291(8) Uani 1 1 d . . . . .
C38 C 0.36807(12) 0.8124(3) 0.62690(17) 0.0378(9) Uani 1 1 d . . . . .
H38 H 0.384364 0.777304 0.652060 0.045 Uiso 1 1 calc R U . . .
C39 C 0.35550(13) 0.9036(3) 0.64268(19) 0.0458(10) Uani 1 1 d . . . . .
H39 H 0.363334 0.929719 0.678349 0.055 Uiso 1 1 calc R U . . .
C40 C 0.33141(13) 0.9555(3) 0.6056(2) 0.0481(11) Uani 1 1 d . . . . .
H40 H 0.323684 1.017817 0.615873 0.058 Uiso 1 1 calc R U . . .
C41 C 0.31860(14) 0.9165(3) 0.5536(2) 0.0507(12) Uani 1 1 d . . . . .
H41 H 0.301322 0.950702 0.529603 0.061 Uiso 1 1 calc R U . . .
C42 C 0.33173(12) 0.8248(3) 0.53685(18) 0.0400(9) Uani 1 1 d . . . . .
H42 H 0.323819 0.798877 0.501147 0.048 Uiso 1 1 calc R U . . .
C43 C 0.33049(10) 0.3427(3) 0.34678(15) 0.0310(8) Uani 1 1 d . . . . .
C44 C 0.30090(11) 0.3178(3) 0.30003(15) 0.0335(9) Uani 1 1 d . . . . .
C45 C 0.26535(11) 0.3505(3) 0.30405(16) 0.0401(10) Uani 1 1 d . . . . .
H45 H 0.259656 0.388782 0.335108 0.048 Uiso 1 1 calc R U . . .
C46 C 0.23776(12) 0.3262(4) 0.26133(18) 0.0498(12) Uani 1 1 d . . . . .
H46 H 0.213439 0.346543 0.264553 0.060 Uiso 1 1 calc R U . . .
C47 C 0.24619(13) 0.2727(3) 0.21483(17) 0.0461(11) Uani 1 1 d . . . . .
H47 H 0.227736 0.258114 0.186042 0.055 Uiso 1 1 calc R U . . .
C48 C 0.28224(13) 0.2400(3) 0.21035(18) 0.0459(11) Uani 1 1 d . . . . .
H48 H 0.288133 0.203528 0.178698 0.055 Uiso 1 1 calc R U . . .
C49 C 0.30916(12) 0.2623(3) 0.25355(17) 0.0409(10) Uani 1 1 d . . . . .
H49 H 0.333263 0.239446 0.251258 0.049 Uiso 1 1 calc R U . . .
C50 C 0.41090(10) 0.5297(3) 0.36828(15) 0.0279(8) Uani 1 1 d . . . . .
C51 C 0.42840(11) 0.6188(3) 0.34490(16) 0.0339(8) Uani 1 1 d . . . . .
C52 C 0.46457(12) 0.6141(3) 0.32785(18) 0.0434(10) Uani 1 1 d . . . . .
H52 H 0.476610 0.553904 0.326314 0.052 Uiso 1 1 calc R U . . .
C53 C 0.48233(14) 0.6992(4) 0.3133(2) 0.0596(13) Uani 1 1 d . . . . .
H53 H 0.507059 0.696930 0.305000 0.071 Uiso 1 1 calc R U . . .
C54 C 0.46363(18) 0.7871(4) 0.3111(3) 0.085(2) Uani 1 1 d . . . . .
H54 H 0.475605 0.843995 0.300466 0.102 Uiso 1 1 calc R U . . .
C55 C 0.42667(19) 0.7916(4) 0.3247(3) 0.090(2) Uani 1 1 d . . . . .
H55 H 0.413476 0.850196 0.320513 0.108 Uiso 1 1 calc R U . . .
C56 C 0.40983(15) 0.7078(3) 0.3444(2) 0.0606(14) Uani 1 1 d . . . . .
H56 H 0.386169 0.711523 0.357289 0.073 Uiso 1 1 calc R U . . .
N1 N 0.39644(8) 0.3208(2) 0.60285(12) 0.0261(6) Uani 1 1 d . . . . .
N2 N 0.46019(8) 0.3458(2) 0.43907(12) 0.0278(6) Uani 1 1 d . . . . .
N3 N 0.35283(8) 0.4577(2) 0.67280(12) 0.0247(6) Uani 1 1 d . . . . .
N4 N 0.31694(8) 0.3282(2) 0.51004(12) 0.0257(6) Uani 1 1 d . . . . .
N5 N 0.43410(9) 0.2526(2) 0.31104(13) 0.0336(7) Uani 1 1 d . . . . .
N6 N 0.3606(2) 0.0338(6) 0.3979(3) 0.138(3) Uani 1 1 d . . . . .
N7 N 0.28295(9) 0.5721(3) 0.41286(15) 0.0475(10) Uani 1 1 d . . . . .
O1 O 0.40554(6) 0.45910(17) 0.52919(10) 0.0222(5) Uani 1 1 d . . . . .
O2 O 0.39047(6) 0.34926(17) 0.45874(9) 0.0239(5) Uani 1 1 d . . . . .
O3 O 0.33762(6) 0.48310(16) 0.56527(10) 0.0219(5) Uani 1 1 d . . . . .
O4 O 0.27387(7) 0.48446(17) 0.57641(11) 0.0274(5) Uani 1 1 d . . . . .
O5 O 0.41639(8) 0.17542(19) 0.40477(11) 0.0373(6) Uani 1 1 d . . . . .
O6 O 0.44070(11) 0.0257(2) 0.38070(16) 0.0592(9) Uani 1 1 d . . . . .
O7 O 0.38821(6) 0.62517(17) 0.59675(10) 0.0268(5) Uani 1 1 d . . . . .
O8 O 0.36048(7) 0.64131(18) 0.50774(10) 0.0285(5) Uani 1 1 d . . . . .
O9 O 0.32286(7) 0.39844(19) 0.38610(10) 0.0330(6) Uani 1 1 d . . . . .
O10 O 0.36181(7) 0.3024(2) 0.34275(11) 0.0386(6) Uani 1 1 d . . . . .
O11 O 0.42053(7) 0.44590(19) 0.35003(10) 0.0318(6) Uani 1 1 d . . . . .
O12 O 0.38800(7) 0.54322(19) 0.40451(11) 0.0318(6) Uani 1 1 d . . . . .
O13 O 0.31479(7) 0.6030(2) 0.40133(10) 0.0340(6) Uani 1 1 d . . . . .
O14 O 0.28173(7) 0.5198(2) 0.45741(11) 0.0370(7) Uani 1 1 d . . . . .
O15 O 0.25501(9) 0.5868(4) 0.38072(16) 0.0782(13) Uani 1 1 d . . . . .
Cl1 Cl 0.44226(2) 0.49103(6) 0.66689(4) 0.02960(19) Uani 1 1 d . . . . .
Fe1 Fe 0.38933(2) 0.48124(4) 0.60561(2) 0.02111(12) Uani 1 1 d . . . . .
Fe2 Fe 0.41071(2) 0.31241(4) 0.38637(2) 0.02673(13) Uani 1 1 d . . . . .
Dy1 Dy 0.34826(2) 0.48267(2) 0.46805(2) 0.02311(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.352(5) . ?
C1 C2 1.365(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.396(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.329(4) . ?
C5 C6 1.536(5) . ?
C6 O1 1.399(4) . ?
C6 O2 1.404(4) . ?
C6 C7 1.523(5) . ?
C6 Dy1 2.950(3) . ?
C7 N2 1.347(4) . ?
C7 C8 1.379(5) . ?
C8 C9 1.376(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.363(5) . ?
C10 H10 0.9300 . ?
C11 N2 1.343(5) . ?
C11 H11 0.9300 . ?
C12 N3 1.345(4) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9300 . ?
C16 N3 1.349(5) . ?
C16 C17 1.544(4) . ?
C17 O3 1.372(4) . ?
C17 O4 1.432(4) . ?
C17 C18 1.523(5) . ?
C18 N4 1.348(4) . ?
C18 C19 1.381(5) . ?
C19 C20 1.392(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(5) . ?
C21 H21 0.9300 . ?
C22 N4 1.347(4) . ?
C22 H22 0.9300 . ?
C23 O4 1.421(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N5 1.351(5) . ?
C24 C25 1.378(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.384(6) . ?
C27 H27 0.9300 . ?
C28 N5 1.345(5) . ?
C28 C29 1.527(6) . ?
C29 O5 1.359(5) . ?
C29 O6 1.406(5) . ?
C29 C30 1.556(7) . ?
C30 C31 1.269(7) . ?
C30 N6 1.400(8) . ?
C31 C32 1.325(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.364(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.371(11) . ?
C33 H33 0.9300 . ?
C34 N6 1.392(10) . ?
C34 H34 0.9300 . ?
C35 O6 1.396(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O8 1.250(4) . ?
C36 O7 1.286(4) . ?
C36 C37 1.493(5) . ?
C37 C42 1.386(5) . ?
C37 C38 1.389(5) . ?
C38 C39 1.382(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.374(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.374(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.402(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 O9 1.240(4) . ?
C43 O10 1.268(5) . ?
C43 C44 1.505(5) . ?
C44 C45 1.370(6) . ?
C44 C49 1.377(6) . ?
C45 C46 1.393(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.364(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.388(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.379(6) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 O12 1.245(4) . ?
C50 O11 1.275(4) . ?
C50 C51 1.492(5) . ?
C51 C56 1.385(6) . ?
C51 C52 1.398(6) . ?
C52 C53 1.379(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.374(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.399(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.389(7) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
N1 Fe1 2.200(3) . ?
N2 Fe2 2.137(3) . ?
N3 Fe1 2.156(3) . ?
N4 Dy1 2.616(3) . ?
N5 Fe2 2.173(3) . ?
N7 O15 1.226(4) . ?
N7 O14 1.266(4) . ?
N7 O13 1.274(4) . ?
N7 Dy1 2.868(3) . ?
O1 Fe1 1.949(2) . ?
O1 Dy1 2.440(2) . ?
O2 Fe2 1.963(2) . ?
O2 Dy1 2.392(2) . ?
O3 Fe1 2.024(2) . ?
O3 Dy1 2.337(2) . ?
O5 Fe2 1.921(3) . ?
O7 Fe1 1.970(2) . ?
O8 Dy1 2.377(2) . ?
O9 Dy1 2.355(2) . ?
O10 Fe2 1.972(3) . ?
O11 Fe2 2.049(3) . ?
O12 Dy1 2.301(2) . ?
O13 Dy1 2.505(2) . ?
O14 Dy1 2.449(3) . ?
Cl1 Fe1 2.2994(9) . ?
Fe1 Dy1 3.4333(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.2(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 121.6(3) . . ?
O1 C6 O2 107.4(3) . . ?
O1 C6 C7 109.7(3) . . ?
O2 C6 C7 110.4(3) . . ?
O1 C6 C5 109.7(3) . . ?
O2 C6 C5 109.5(3) . . ?
C7 C6 C5 110.1(3) . . ?
O1 C6 Dy1 55.23(14) . . ?
O2 C6 Dy1 53.29(14) . . ?
C7 C6 Dy1 134.8(2) . . ?
C5 C6 Dy1 115.1(2) . . ?
N2 C7 C8 121.1(3) . . ?
N2 C7 C6 115.6(3) . . ?
C8 C7 C6 123.3(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 119.3(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
N2 C11 C10 122.8(4) . . ?
N2 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N3 C12 C13 121.6(3) . . ?
N3 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N3 C16 C15 122.0(3) . . ?
N3 C16 C17 114.9(3) . . ?
C15 C16 C17 123.0(3) . . ?
O3 C17 O4 113.0(3) . . ?
O3 C17 C18 109.5(3) . . ?
O4 C17 C18 103.5(3) . . ?
O3 C17 C16 107.8(3) . . ?
O4 C17 C16 107.6(3) . . ?
C18 C17 C16 115.6(3) . . ?
N4 C18 C19 122.6(3) . . ?
N4 C18 C17 113.0(3) . . ?
C19 C18 C17 124.3(3) . . ?
C18 C19 C20 119.3(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 118.3(4) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
N4 C22 C21 123.4(3) . . ?
N4 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C25 121.2(4) . . ?
N5 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 119.3(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 119.0(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
N5 C28 C27 121.6(4) . . ?
N5 C28 C29 114.9(3) . . ?
C27 C28 C29 123.4(4) . . ?
O5 C29 O6 113.0(4) . . ?
O5 C29 C28 109.5(3) . . ?
O6 C29 C28 110.3(4) . . ?
O5 C29 C30 109.4(4) . . ?
O6 C29 C30 102.7(4) . . ?
C28 C29 C30 111.8(4) . . ?
C31 C30 N6 123.0(6) . . ?
C31 C30 C29 121.4(4) . . ?
N6 C30 C29 115.5(5) . . ?
C30 C31 C32 119.5(6) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 124.1(7) . . ?
C31 C32 H32 117.9 . . ?
C33 C32 H32 117.9 . . ?
C32 C33 C34 116.4(6) . . ?
C32 C33 H33 121.8 . . ?
C34 C33 H33 121.8 . . ?
C33 C34 N6 120.5(7) . . ?
C33 C34 H34 119.7 . . ?
N6 C34 H34 119.7 . . ?
O6 C35 H35A 109.5 . . ?
O6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 O7 124.8(3) . . ?
O8 C36 C37 119.7(3) . . ?
O7 C36 C37 115.5(3) . . ?
C42 C37 C38 119.4(4) . . ?
C42 C37 C36 119.8(3) . . ?
C38 C37 C36 120.7(3) . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.7(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 119.6(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 119.8(4) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
O9 C43 O10 125.0(3) . . ?
O9 C43 C44 119.3(4) . . ?
O10 C43 C44 115.7(3) . . ?
C45 C44 C49 119.8(4) . . ?
C45 C44 C43 119.5(4) . . ?
C49 C44 C43 120.7(4) . . ?
C44 C45 C46 119.6(4) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.2(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.0(4) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C44 C49 C48 121.0(4) . . ?
C44 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
O12 C50 O11 125.1(3) . . ?
O12 C50 C51 117.0(3) . . ?
O11 C50 C51 118.0(3) . . ?
C56 C51 C52 120.0(4) . . ?
C56 C51 C50 119.7(4) . . ?
C52 C51 C50 120.1(4) . . ?
C53 C52 C51 119.8(5) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.2(5) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C55 120.3(5) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 119.5(5) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C51 C56 C55 119.7(5) . . ?
C51 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C5 N1 C1 119.0(3) . . ?
C5 N1 Fe1 114.0(2) . . ?
C1 N1 Fe1 127.0(2) . . ?
C11 N2 C7 119.2(3) . . ?
C11 N2 Fe2 126.7(3) . . ?
C7 N2 Fe2 114.1(2) . . ?
C16 N3 C12 119.0(3) . . ?
C16 N3 Fe1 115.1(2) . . ?
C12 N3 Fe1 125.9(2) . . ?
C22 N4 C18 117.4(3) . . ?
C22 N4 Dy1 123.7(2) . . ?
C18 N4 Dy1 118.8(2) . . ?
C28 N5 C24 119.4(3) . . ?
C28 N5 Fe2 111.9(3) . . ?
C24 N5 Fe2 127.9(3) . . ?
C34 N6 C30 116.5(7) . . ?
O15 N7 O14 121.0(4) . . ?
O15 N7 O13 121.9(4) . . ?
O14 N7 O13 116.9(3) . . ?
O15 N7 Dy1 162.3(4) . . ?
O14 N7 Dy1 58.18(17) . . ?
O13 N7 Dy1 60.74(17) . . ?
C6 O1 Fe1 123.42(19) . . ?
C6 O1 Dy1 96.67(17) . . ?
Fe1 O1 Dy1 102.36(9) . . ?
C6 O2 Fe2 120.71(19) . . ?
C6 O2 Dy1 98.64(18) . . ?
Fe2 O2 Dy1 123.85(11) . . ?
C17 O3 Fe1 120.45(19) . . ?
C17 O3 Dy1 125.49(19) . . ?
Fe1 O3 Dy1 103.63(10) . . ?
C23 O4 C17 113.8(3) . . ?
C29 O5 Fe2 121.3(2) . . ?
C35 O6 C29 113.7(4) . . ?
C36 O7 Fe1 125.5(2) . . ?
C36 O8 Dy1 134.1(2) . . ?
C43 O9 Dy1 143.7(2) . . ?
C43 O10 Fe2 134.4(2) . . ?
C50 O11 Fe2 126.3(2) . . ?
C50 O12 Dy1 150.5(2) . . ?
N7 O13 Dy1 92.9(2) . . ?
N7 O14 Dy1 95.8(2) . . ?
O1 Fe1 O7 93.57(10) . . ?
O1 Fe1 O3 84.75(10) . . ?
O7 Fe1 O3 85.89(9) . . ?
O1 Fe1 N3 153.21(10) . . ?
O7 Fe1 N3 102.47(11) . . ?
O3 Fe1 N3 75.29(10) . . ?
O1 Fe1 N1 77.01(10) . . ?
O7 Fe1 N1 170.15(11) . . ?
O3 Fe1 N1 95.99(10) . . ?
N3 Fe1 N1 87.35(11) . . ?
O1 Fe1 Cl1 106.53(7) . . ?
O7 Fe1 Cl1 90.96(7) . . ?
O3 Fe1 Cl1 168.48(7) . . ?
N3 Fe1 Cl1 94.63(8) . . ?
N1 Fe1 Cl1 89.00(8) . . ?
O1 Fe1 Dy1 43.96(7) . . ?
O7 Fe1 Dy1 83.81(7) . . ?
O3 Fe1 Dy1 41.42(6) . . ?
N3 Fe1 Dy1 116.17(8) . . ?
N1 Fe1 Dy1 91.19(7) . . ?
Cl1 Fe1 Dy1 149.18(3) . . ?
O5 Fe2 O2 95.46(10) . . ?
O5 Fe2 O10 97.13(12) . . ?
O2 Fe2 O10 94.79(10) . . ?
O5 Fe2 O11 159.19(11) . . ?
O2 Fe2 O11 102.73(10) . . ?
O10 Fe2 O11 91.39(11) . . ?
O5 Fe2 N2 90.45(12) . . ?
O2 Fe2 N2 78.49(10) . . ?
O10 Fe2 N2 170.35(11) . . ?
O11 Fe2 N2 83.46(11) . . ?
O5 Fe2 N5 77.09(12) . . ?
O2 Fe2 N5 172.52(11) . . ?
O10 Fe2 N5 86.86(12) . . ?
O11 Fe2 N5 84.50(11) . . ?
N2 Fe2 N5 100.70(11) . . ?
O12 Dy1 O3 142.01(9) . . ?
O12 Dy1 O9 82.58(9) . . ?
O3 Dy1 O9 135.19(8) . . ?
O12 Dy1 O8 79.71(9) . . ?
O3 Dy1 O8 69.97(8) . . ?
O9 Dy1 O8 143.88(9) . . ?
O12 Dy1 O2 77.15(8) . . ?
O3 Dy1 O2 104.28(8) . . ?
O9 Dy1 O2 76.46(8) . . ?
O8 Dy1 O2 128.70(8) . . ?
O12 Dy1 O1 83.23(8) . . ?
O3 Dy1 O1 68.17(8) . . ?
O9 Dy1 O1 132.03(8) . . ?
O8 Dy1 O1 76.61(8) . . ?
O2 Dy1 O1 55.74(7) . . ?
O12 Dy1 O14 121.26(9) . . ?
O3 Dy1 O14 82.02(8) . . ?
O9 Dy1 O14 72.71(9) . . ?
O8 Dy1 O14 90.12(9) . . ?
O2 Dy1 O14 140.78(9) . . ?
O1 Dy1 O14 149.95(8) . . ?
O12 Dy1 O13 70.02(9) . . ?
O3 Dy1 O13 119.72(8) . . ?
O9 Dy1 O13 70.98(9) . . ?
O8 Dy1 O13 73.43(8) . . ?
O2 Dy1 O13 135.94(8) . . ?
O1 Dy1 O13 142.67(8) . . ?
O14 Dy1 O13 51.79(8) . . ?
O12 Dy1 N4 147.32(9) . . ?
O3 Dy1 N4 61.73(8) . . ?
O9 Dy1 N4 76.27(9) . . ?
O8 Dy1 N4 130.94(8) . . ?
O2 Dy1 N4 73.88(8) . . ?
O1 Dy1 N4 92.65(8) . . ?
O14 Dy1 N4 75.71(9) . . ?
O13 Dy1 N4 123.89(8) . . ?
O12 Dy1 N7 95.20(10) . . ?
O3 Dy1 N7 104.07(9) . . ?
O9 Dy1 N7 65.64(11) . . ?
O8 Dy1 N7 84.88(11) . . ?
O2 Dy1 N7 142.03(10) . . ?
O1 Dy1 N7 161.41(10) . . ?
O14 Dy1 N7 26.05(9) . . ?
O13 Dy1 N7 26.34(9) . . ?
N4 Dy1 N7 98.33(10) . . ?
O12 Dy1 C6 82.52(9) . . ?
O3 Dy1 C6 83.22(8) . . ?
O9 Dy1 C6 104.48(9) . . ?
O8 Dy1 C6 104.10(9) . . ?
O2 Dy1 C6 28.07(8) . . ?
O1 Dy1 C6 28.10(8) . . ?
O14 Dy1 C6 154.56(9) . . ?
O13 Dy1 C6 152.47(9) . . ?
N4 Dy1 C6 79.07(9) . . ?
N7 Dy1 C6 170.10(11) . . ?
O12 Dy1 Fe1 111.27(7) . . ?
O3 Dy1 Fe1 34.95(6) . . ?
O9 Dy1 Fe1 150.54(6) . . ?
O8 Dy1 Fe1 65.57(6) . . ?
O2 Dy1 Fe1 81.41(5) . . ?
O1 Dy1 Fe1 33.68(5) . . ?
O14 Dy1 Fe1 116.27(6) . . ?
O13 Dy1 Fe1 137.57(6) . . ?
N4 Dy1 Fe1 79.09(6) . . ?
N7 Dy1 Fe1 134.59(8) . . ?
C6 Dy1 Fe1 54.61(6) . . ?

_refine_diff_density_max         0.797
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.082



