#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:51:56 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303893 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/40/7064089.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7064089
loop_
_publ_author_name
'Panja, Anangamohan'
'Jagličić, Zvonko'
'Jana, Narayan Ch.'
'Contesso, Scarlette'
'Brandão, Paula'
'Aravena, Daniel'
_publ_section_title
;
 Exploring magnetic anisotropy and exchange coupling in FeIII2DyIII
 heterotrimetallic assemblies displaying slow relaxation of magnetization
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19605
_journal_page_last               19615
_journal_paper_doi               10.1039/D5NJ03857J
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C66 H64 Cl4 Dy Fe2 N4 O14, 0.5(H2 O), Cl O4'
_chemical_formula_sum            'C66 H65 Cl5 Dy Fe2 N4 O18.5'
_chemical_formula_weight         1661.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-10-23
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-23 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                99.325(4)
_cell_angle_beta                 91.237(4)
_cell_angle_gamma                106.046(4)
_cell_formula_units_Z            4
_cell_length_a                   15.5272(16)
_cell_length_b                   18.8507(19)
_cell_length_c                   25.889(3)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.90
_cell_volume                     7168.6(13)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32276
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.207
_diffrn_reflns_theta_min         2.015
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.354
_refine_diff_density_min         -2.443
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1856
_refine_ls_number_reflns         32276
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0421P)²+26.2136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27298
_reflns_number_total             32276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03857j2.cif
_cod_data_source_block           complex-3
_cod_depositor_comments
'Adding full bibliography for 7064086--7064089.cif.'
_cod_original_cell_volume        7168.5(13)
_cod_original_formula_sum        'C66 H65 Cl5 Dy Fe2 N4 O18.50'
_cod_database_code               7064089
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.729
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.91013
 0.08987
2. Restrained distances
 O1-O4 \\sim O5-O9
 with sigma of 0.004
 Cl16-O1 \\sim Cl16-O4 \\sim Cl16-O5 \\sim Cl16-O9
 with sigma of 0.002
 O1-O4 \\sim O7-O8
 with sigma of 0.004
 O1-O4 \\sim O5-O9 \\sim O7-O8
 with sigma of 0.004
 Cl16-O1 \\sim Cl16-O4 \\sim Cl16-O5 \\sim Cl16-O9 \\sim Cl16-O7 \\sim Cl16-O8
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(Cl5) \\sim Ueq,
Uanis(Cl4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(Cl16) \\sim Ueq, Uanis(O7)
\\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(Cl6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C15, C24, C28, C35, C17, C22, Cl5, Cl4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O19, O16, O10, O2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O7, O9, Cl16, O4, O8, O5
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: H42B(0.45) H42A(0.55) Cl2(0.8) O3(0.8) O5(0.7) O6(0.8) O9(0.7)
 O11(0.8) Cl3(0.2) O10(0.2) O16(0.2) O19(0.2) O7(0.3) Cl4(0.45) Cl5(0.55)
 C15(0.45) H15(0.45) C17(0.45) C35(0.45) H35(0.45) C22(0.55) C24(0.55)
 H24(0.55) C28(0.55) H28(0.55) O8(0.3)
6.a Free rotating group:
 O100(H10A,H10B)
6.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C9A(H9A), C11A(H11A), C12A(H12A), C14A(H14A), C15A(H15A),
 C18A(H18A), C20A(H20A), C24A(H24A), C26A(H26A), C27A(H27A), C29A(H29A),
 C30A(H30A), C33A(H33A), C35A(H35A), C39A(H39A), C41A(H41A), C42A(H42C),
 C44A(H44A), C45A(H45A), C48A(H48A), C50A(H50A), C54A(H54A), C56A(H56A),
 C57A(H57A), C59A(H59A), C60A(H60A), C3B(H3B), C5B(H5B), C9B(H9B), C11B(H11B),
 C12B(H12B), C14B(H14B), C15B(H15B), C18B(H18B), C20B(H20B), C24B(H24B),
 C26B(H26B), C27B(H27B), C29B(H29B), C30B(H30B), C33B(H33B), C35B(H35B),
 C39B(H39B), C41B(H41B), C42B(H42B), C42B(H42A), C48B(H48B), C50B(H50B),
 C54B(H54B), C56B(H56B), C57B(H57B), C59B(H59B), C60B(H60B), C15(H15), C35(H35),
  C24(H24), C28(H28)
6.c Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C22A(H22D,H22E,H22F), C23A(H23D,
 H23E,H23F), C37A(H37D,H37E,H37F), C38A(H38D,H38E,H38F), C52A(H52D,H52E,H52F),
 C53A(H53D,H53E,H53F), C62A(H62D,H62E,H62F), C64A(H64D,H64E,H64F), C65A(H65D,
 H65E,H65F), C66A(H66D,H66E,H66F), C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,H8BC),
 C22B(H22A,H22B,H22C), C23B(H23A,H23B,H23C), C37B(H37A,H37B,H37C), C38B(H38A,
 H38B,H38C), C52B(H52A,H52B,H52C), C53B(H53A,H53B,H53C), C62B(H62A,H62B,H62C),
 C64B(H64A,H64B,H64C), C65B(H65A,H65B,H65C), C66B(H66A,H66B,H66C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
DyA Dy -0.19446(2) 0.13528(2) 0.68702(2) 0.01698(5) Uani 1 1 d . . . . .
Fe1A Fe -0.17778(4) 0.31102(3) 0.66441(2) 0.01837(12) Uani 1 1 d . . . . .
Fe2A Fe -0.11237(4) 0.01897(3) 0.74958(2) 0.01792(12) Uani 1 1 d . . . . .
Cl1A Cl -0.2699(2) 0.66233(9) 0.66565(9) 0.0869(7) Uani 1 1 d . . . . .
Cl2A Cl -0.18276(12) 0.07701(10) 0.41833(7) 0.0603(4) Uani 1 1 d . . . . .
Cl3A Cl 0.10982(11) -0.21628(8) 0.82135(8) 0.0582(5) Uani 1 1 d . . . . .
Cl4A Cl -0.55755(9) -0.00847(12) 0.82763(9) 0.0645(5) Uani 1 1 d . . . . .
O1A O -0.2539(2) 0.20433(16) 0.63632(12) 0.0202(6) Uani 1 1 d . . . . .
O2A O -0.2676(2) 0.06650(17) 0.59660(12) 0.0239(7) Uani 1 1 d . . . . .
O3A O -0.1103(2) 0.40876(17) 0.69520(13) 0.0274(7) Uani 1 1 d . . . . .
O4A O -0.0892(3) 0.5365(2) 0.75811(17) 0.0476(10) Uani 1 1 d . . . . .
O5A O -0.22749(19) 0.01484(16) 0.70762(12) 0.0204(6) Uani 1 1 d . . . . .
O6A O -0.3609(2) 0.06684(17) 0.69030(13) 0.0225(6) Uani 1 1 d . . . . .
O7A O -0.00470(19) 0.02527(17) 0.78815(12) 0.0205(6) Uani 1 1 d . . . . .
O8A O 0.1576(2) 0.0149(2) 0.80028(16) 0.0357(9) Uani 1 1 d . . . . .
O9A O -0.2471(2) 0.31122(17) 0.72964(12) 0.0247(7) Uani 1 1 d . . . . .
O10A O -0.2502(2) 0.20214(17) 0.75360(12) 0.0222(6) Uani 1 1 d . . . . .
O11A O -0.0505(2) 0.00993(18) 0.68109(13) 0.0238(6) Uani 1 1 d . . . . .
O12A O -0.0876(2) 0.09396(18) 0.64003(13) 0.0264(7) Uani 1 1 d . . . . .
O13A O -0.1010(2) 0.25267(16) 0.68657(13) 0.0220(6) Uani 1 1 d . . . . .
O14A O -0.1042(2) 0.12482(16) 0.75484(12) 0.0194(6) Uani 1 1 d . . . . .
N1A N -0.2867(3) 0.3404(2) 0.62391(15) 0.0224(8) Uani 1 1 d . . . . .
N2A N -0.1046(3) 0.3329(2) 0.59570(15) 0.0246(8) Uani 1 1 d . . . . .
N3A N -0.1685(3) -0.1028(2) 0.73189(16) 0.0243(8) Uani 1 1 d . . . . .
N4A N -0.1728(2) 0.0066(2) 0.82463(15) 0.0214(7) Uani 1 1 d . . . . .
C1A C -0.3049(3) 0.1770(2) 0.59091(15) 0.0156(8) Uani 1 1 d . . . . .
C2A C -0.3135(3) 0.1023(2) 0.56837(17) 0.0216(9) Uani 1 1 d . . . . .
C3A C -0.3623(3) 0.0711(3) 0.52071(18) 0.0275(10) Uani 1 1 d . . . . .
H3A H -0.367376 0.020585 0.505645 0.033 Uiso 1 1 calc R U . . .
C4A C -0.4042(3) 0.1136(3) 0.49454(19) 0.0307(10) Uani 1 1 d . . . . .
C5A C -0.3971(3) 0.1862(3) 0.5177(2) 0.0308(10) Uani 1 1 d . . . . .
H5A H -0.426064 0.215167 0.500519 0.037 Uiso 1 1 calc R U . . .
C6A C -0.3479(3) 0.2187(3) 0.56617(18) 0.0242(9) Uani 1 1 d . . . . .
C7A C -0.2661(4) -0.0081(3) 0.5727(2) 0.0313(11) Uani 1 1 d . . . . .
H7AA H -0.229023 -0.026583 0.595468 0.047 Uiso 1 1 calc R U . . .
H7AB H -0.240699 -0.006464 0.538481 0.047 Uiso 1 1 calc R U . . .
H7AC H -0.327403 -0.041764 0.568167 0.047 Uiso 1 1 calc R U . . .
C8A C -0.4511(4) 0.0810(3) 0.4407(2) 0.0417(13) Uani 1 1 d . . . . .
H8AA H -0.406262 0.079043 0.414911 0.063 Uiso 1 1 calc R U . . .
H8AB H -0.487715 0.112562 0.431531 0.063 Uiso 1 1 calc R U . . .
H8AC H -0.489859 0.030245 0.440880 0.063 Uiso 1 1 calc R U . . .
C9A C -0.3407(3) 0.2973(3) 0.58546(18) 0.0255(9) Uani 1 1 d . . . . .
H9A H -0.379086 0.318896 0.568249 0.031 Uiso 1 1 calc R U . . .
C10A C -0.2881(3) 0.4177(2) 0.63356(19) 0.0247(9) Uani 1 1 d . . . . .
C11A C -0.2853(3) 0.4538(3) 0.6848(2) 0.0286(10) Uani 1 1 d . . . . .
H11A H -0.285332 0.427281 0.713028 0.034 Uiso 1 1 calc R U . . .
C12A C -0.2825(4) 0.5290(3) 0.6948(2) 0.0360(12) Uani 1 1 d . . . . .
H12A H -0.281487 0.554271 0.729767 0.043 Uiso 1 1 calc R U . . .
C13A C -0.2811(5) 0.5668(3) 0.6527(3) 0.0472(15) Uani 1 1 d . . . . .
C14A C -0.2834(5) 0.5317(3) 0.6021(3) 0.0475(15) Uani 1 1 d . . . . .
H14A H -0.282147 0.558567 0.573945 0.057 Uiso 1 1 calc R U . . .
C15A C -0.2875(4) 0.4556(3) 0.5920(2) 0.0395(13) Uani 1 1 d . . . . .
H15A H -0.289928 0.430225 0.556960 0.047 Uiso 1 1 calc R U . . .
C16A C -0.0732(3) 0.4701(3) 0.6763(2) 0.0295(10) Uani 1 1 d . . . . .
C17A C -0.0602(4) 0.5405(3) 0.7083(2) 0.0381(12) Uani 1 1 d . . . . .
C18A C -0.0237(4) 0.6060(3) 0.6897(3) 0.0505(16) Uani 1 1 d . . . . .
H18A H -0.017195 0.652935 0.711705 0.061 Uiso 1 1 calc R U . . .
C19A C 0.0037(5) 0.6041(3) 0.6390(3) 0.0560(18) Uani 1 1 d . . . . .
C20A C -0.0087(4) 0.5359(3) 0.6064(3) 0.0491(15) Uani 1 1 d . . . . .
H20A H 0.009885 0.534627 0.571627 0.059 Uiso 1 1 calc R U . . .
C21A C -0.0487(4) 0.4682(3) 0.6240(2) 0.0341(11) Uani 1 1 d . . . . .
C22A C -0.0902(5) 0.6054(4) 0.7908(3) 0.064(2) Uani 1 1 d . . . . .
H22D H -0.126447 0.630287 0.772784 0.096 Uiso 1 1 calc R U . . .
H22E H -0.028615 0.638311 0.798204 0.096 Uiso 1 1 calc R U . . .
H22F H -0.116123 0.594781 0.823887 0.096 Uiso 1 1 calc R U . . .
C23A C 0.0476(7) 0.6771(4) 0.6197(4) 0.086(3) Uani 1 1 d . . . . .
H23D H 0.014486 0.713565 0.631010 0.129 Uiso 1 1 calc R U . . .
H23E H 0.046595 0.667486 0.581351 0.129 Uiso 1 1 calc R U . . .
H23F H 0.109940 0.697018 0.634498 0.129 Uiso 1 1 calc R U . . .
C24A C -0.0637(3) 0.3996(3) 0.5878(2) 0.0321(11) Uani 1 1 d . . . . .
H24A H -0.041233 0.403381 0.554241 0.039 Uiso 1 1 calc R U . . .
C25A C -0.1177(3) 0.2733(3) 0.55187(18) 0.0255(9) Uani 1 1 d . . . . .
C26A C -0.1635(4) 0.2762(3) 0.5058(2) 0.0341(11) Uani 1 1 d . . . . .
H26A H -0.182036 0.319399 0.502748 0.041 Uiso 1 1 calc R U . . .
C27A C -0.1823(4) 0.2162(3) 0.4643(2) 0.0374(12) Uani 1 1 d . . . . .
H27A H -0.213734 0.217882 0.432802 0.045 Uiso 1 1 calc R U . . .
C28A C -0.1544(4) 0.1544(3) 0.4695(2) 0.0364(12) Uani 1 1 d . . . . .
C29A C -0.1079(4) 0.1507(3) 0.5146(2) 0.0362(12) Uani 1 1 d . . . . .
H29A H -0.088797 0.107538 0.517182 0.043 Uiso 1 1 calc R U . . .
C30A C -0.0893(3) 0.2102(3) 0.5559(2) 0.0292(10) Uani 1 1 d . . . . .
H30A H -0.057267 0.208215 0.587107 0.035 Uiso 1 1 calc R U . . .
C31A C -0.3086(3) -0.0346(2) 0.70204(17) 0.0193(8) Uani 1 1 d . . . . .
C32A C -0.3834(3) -0.0091(2) 0.69241(17) 0.0209(8) Uani 1 1 d . . . . .
C33A C -0.4693(3) -0.0566(3) 0.68732(18) 0.0244(9) Uani 1 1 d . . . . .
H33A H -0.518574 -0.037757 0.680995 0.029 Uiso 1 1 calc R U . . .
C34A C -0.4854(3) -0.1322(3) 0.6913(2) 0.0289(10) Uani 1 1 d . . . . .
C35A C -0.4122(3) -0.1580(3) 0.7005(2) 0.0280(10) Uani 1 1 d . . . . .
H35A H -0.422087 -0.209375 0.702987 0.034 Uiso 1 1 calc R U . . .
C36A C -0.3232(3) -0.1103(3) 0.70643(19) 0.0247(9) Uani 1 1 d . . . . .
C37A C -0.4342(3) 0.0990(3) 0.6869(2) 0.0277(10) Uani 1 1 d . . . . .
H37D H -0.410465 0.153375 0.689002 0.041 Uiso 1 1 calc R U . . .
H37E H -0.472600 0.088510 0.715846 0.041 Uiso 1 1 calc R U . . .
H37F H -0.469472 0.077153 0.653371 0.041 Uiso 1 1 calc R U . . .
C38A C -0.5803(3) -0.1829(3) 0.6860(3) 0.0400(13) Uani 1 1 d . . . . .
H38D H -0.621534 -0.153186 0.697084 0.060 Uiso 1 1 calc R U . . .
H38E H -0.584790 -0.221038 0.708246 0.060 Uiso 1 1 calc R U . . .
H38F H -0.596157 -0.207419 0.649364 0.060 Uiso 1 1 calc R U . . .
C39A C -0.2513(3) -0.1408(3) 0.7199(2) 0.0280(10) Uani 1 1 d . . . . .
H39A H -0.266389 -0.193243 0.719811 0.034 Uiso 1 1 calc R U . . .
C40A C -0.1070(3) -0.1407(2) 0.7486(2) 0.0276(10) Uani 1 1 d . . . . .
C41A C -0.1246(3) -0.1771(3) 0.7913(2) 0.0355(12) Uani 1 1 d . . . . .
H41A H -0.181425 -0.184459 0.805797 0.043 Uiso 1 1 calc R U . . .
C42A C -0.0581(4) -0.2031(3) 0.8131(3) 0.0421(14) Uani 1 1 d . . . . .
H42C H -0.069136 -0.228195 0.842349 0.050 Uiso 1 1 calc R U . . .
C43A C 0.0239(4) -0.1914(3) 0.7911(3) 0.0417(14) Uani 1 1 d . . . . .
C44A C 0.0401(3) -0.1588(3) 0.7472(2) 0.0375(12) Uani 1 1 d . . . . .
H44A H 0.095561 -0.154599 0.731453 0.045 Uiso 1 1 calc R U . . .
C45A C -0.0253(3) -0.1319(3) 0.7258(2) 0.0325(11) Uani 1 1 d . . . . .
H45A H -0.014145 -0.107846 0.696067 0.039 Uiso 1 1 calc R U . . .
C46A C 0.0162(3) 0.0035(2) 0.83100(18) 0.0222(9) Uani 1 1 d . . . . .
C47A C 0.1045(3) -0.0032(3) 0.83967(19) 0.0248(9) Uani 1 1 d . . . . .
C48A C 0.1273(3) -0.0274(3) 0.8841(2) 0.0345(12) Uani 1 1 d . . . . .
H48A H 0.185853 -0.033090 0.888389 0.041 Uiso 1 1 calc R U . . .
C49A C 0.0674(4) -0.0441(4) 0.9234(2) 0.0411(14) Uani 1 1 d . . . . .
C50A C -0.0178(4) -0.0384(4) 0.9151(2) 0.0450(15) Uani 1 1 d . . . . .
H50A H -0.060281 -0.051250 0.940354 0.054 Uiso 1 1 calc R U . . .
C51A C -0.0446(3) -0.0137(3) 0.8698(2) 0.0302(11) Uani 1 1 d . . . . .
C52A C 0.2453(3) 0.0035(3) 0.8054(3) 0.0395(13) Uani 1 1 d . . . . .
H52D H 0.278695 0.016980 0.775050 0.059 Uiso 1 1 calc R U . . .
H52E H 0.238766 -0.049227 0.807110 0.059 Uiso 1 1 calc R U . . .
H52F H 0.278050 0.035161 0.837582 0.059 Uiso 1 1 calc R U . . .
C53A C 0.0949(5) -0.0736(6) 0.9700(3) 0.074(3) Uani 1 1 d . . . . .
H53D H 0.105396 -0.122408 0.958028 0.111 Uiso 1 1 calc R U . . .
H53E H 0.046982 -0.079371 0.994342 0.111 Uiso 1 1 calc R U . . .
H53F H 0.150149 -0.038358 0.987853 0.111 Uiso 1 1 calc R U . . .
C54A C -0.1348(3) -0.0102(3) 0.86412(19) 0.0275(10) Uani 1 1 d . . . . .
H54A H -0.171034 -0.021486 0.892467 0.033 Uiso 1 1 calc R U . . .
C55A C -0.2652(3) 0.0037(3) 0.82856(18) 0.0230(9) Uani 1 1 d . . . . .
C56A C -0.3273(3) -0.0614(3) 0.8371(2) 0.0310(11) Uani 1 1 d . . . . .
H56A H -0.307910 -0.103393 0.842360 0.037 Uiso 1 1 calc R U . . .
C57A C -0.4178(4) -0.0652(3) 0.8378(2) 0.0392(13) Uani 1 1 d . . . . .
H57A H -0.460805 -0.109610 0.843301 0.047 Uiso 1 1 calc R U . . .
C58A C -0.4440(3) -0.0032(3) 0.8304(2) 0.0365(12) Uani 1 1 d . . . . .
C59A C -0.3829(3) 0.0632(3) 0.82385(19) 0.0299(10) Uani 1 1 d . . . . .
H59A H -0.402311 0.105959 0.820605 0.036 Uiso 1 1 calc R U . . .
C60A C -0.2926(3) 0.0661(3) 0.82213(18) 0.0229(9) Uani 1 1 d . . . . .
H60A H -0.249732 0.110680 0.816574 0.028 Uiso 1 1 calc R U . . .
C61A C -0.2616(3) 0.2664(2) 0.76217(17) 0.0210(8) Uani 1 1 d . . . . .
C62A C -0.2951(4) 0.2926(3) 0.8132(2) 0.0404(13) Uani 1 1 d . . . . .
H62D H -0.246827 0.332515 0.834231 0.061 Uiso 1 1 calc R U . . .
H62E H -0.314349 0.250653 0.832270 0.061 Uiso 1 1 calc R U . . .
H62F H -0.346004 0.311962 0.806754 0.061 Uiso 1 1 calc R U . . .
C63A C -0.0485(3) 0.0446(3) 0.64332(18) 0.0231(9) Uani 1 1 d . . . . .
C64A C 0.0048(4) 0.0250(3) 0.5976(2) 0.0346(11) Uani 1 1 d . . . . .
H64D H 0.034792 -0.011826 0.605497 0.052 Uiso 1 1 calc R U . . .
H64E H 0.049954 0.070356 0.591802 0.052 Uiso 1 1 calc R U . . .
H64F H -0.035810 0.003768 0.565996 0.052 Uiso 1 1 calc R U . . .
C65A C -0.0060(3) 0.2831(3) 0.6959(2) 0.0380(12) Uani 1 1 d . . . . .
H65D H 0.007773 0.318263 0.729329 0.057 Uiso 1 1 calc R U . . .
H65E H 0.018058 0.309499 0.667424 0.057 Uiso 1 1 calc R U . . .
H65F H 0.021414 0.242424 0.697493 0.057 Uiso 1 1 calc R U . . .
C66A C -0.0542(4) 0.1799(3) 0.7963(2) 0.0329(11) Uani 1 1 d . . . . .
H66D H 0.010071 0.188240 0.791638 0.049 Uiso 1 1 calc R U . . .
H66E H -0.068140 0.162874 0.829759 0.049 Uiso 1 1 calc R U . . .
H66F H -0.069884 0.226801 0.796253 0.049 Uiso 1 1 calc R U . . .
DyB Dy 0.37200(2) 0.33933(2) 0.80113(2) 0.01712(5) Uani 1 1 d . . . . .
Fe1B Fe 0.48492(4) 0.29527(3) 0.90058(2) 0.01754(12) Uani 1 1 d . . . . .
Fe2B Fe 0.33303(4) 0.31857(3) 0.66942(2) 0.01777(12) Uani 1 1 d . . . . .
Cl2B Cl 0.01404(9) 0.19464(11) 0.93736(7) 0.0538(4) Uani 1 1 d . . . . .
Cl4B Cl 0.48699(17) 0.70655(8) 0.78801(6) 0.0686(6) Uani 1 1 d . . . . .
O1B O 0.38884(19) 0.34805(17) 0.89223(12) 0.0203(6) Uani 1 1 d . . . . .
O2B O 0.2348(2) 0.34839(18) 0.85347(13) 0.0253(7) Uani 1 1 d . . . . .
O3B O 0.5728(2) 0.24409(18) 0.90803(12) 0.0233(6) Uani 1 1 d . . . . .
O4B O 0.7362(2) 0.2363(2) 0.92079(16) 0.0425(10) Uani 1 1 d . . . . .
O5B O 0.2997(2) 0.37550(17) 0.73423(12) 0.0216(6) Uani 1 1 d . . . . .
O6B O 0.3541(2) 0.47036(17) 0.81940(12) 0.0239(6) Uani 1 1 d . . . . .
O7B O 0.3614(2) 0.26348(17) 0.60847(12) 0.0245(7) Uani 1 1 d . . . . .
O8B O 0.3382(3) 0.1465(2) 0.52327(15) 0.0455(10) Uani 1 1 d . . . . .
O9B O 0.5826(2) 0.38495(18) 0.88505(12) 0.0224(6) Uani 1 1 d . . . . .
O10B O 0.5158(2) 0.41719(17) 0.81875(12) 0.0246(7) Uani 1 1 d . . . . .
O11B O 0.2446(2) 0.22269(17) 0.68214(12) 0.0237(6) Uani 1 1 d . . . . .
O12B O 0.2603(2) 0.23074(17) 0.76908(12) 0.0236(6) Uani 1 1 d . . . . .
O13B O 0.4418(2) 0.25627(16) 0.82720(12) 0.0197(6) Uani 1 1 d . . . . .
O14B O 0.42501(19) 0.31261(17) 0.72069(12) 0.0201(6) Uani 1 1 d . . . . .
N1B N 0.4971(3) 0.3552(2) 0.98114(14) 0.0236(8) Uani 1 1 d . . . . .
N2B N 0.3967(2) 0.2018(2) 0.93237(14) 0.0205(7) Uani 1 1 d . . . . .
N3B N 0.2204(3) 0.3471(2) 0.63178(14) 0.0235(8) Uani 1 1 d . . . . .
N4B N 0.4216(3) 0.4157(2) 0.64394(15) 0.0223(7) Uani 1 1 d . . . . .
C1B C 0.3339(3) 0.3689(2) 0.92681(17) 0.0212(8) Uani 1 1 d . . . . .
C2B C 0.2495(3) 0.3709(3) 0.90683(19) 0.0260(9) Uani 1 1 d . . . . .
C3B C 0.1888(4) 0.3916(3) 0.9398(2) 0.0396(13) Uani 1 1 d . . . . .
H3B H 0.131990 0.392018 0.925665 0.048 Uiso 1 1 calc R U . . .
C4B C 0.2102(4) 0.4120(4) 0.9937(2) 0.0464(15) Uani 1 1 d . . . . .
C5B C 0.2925(4) 0.4100(3) 1.0136(2) 0.0400(13) Uani 1 1 d . . . . .
H5B H 0.307104 0.423660 1.050317 0.048 Uiso 1 1 calc R U . . .
C6B C 0.3556(3) 0.3883(3) 0.98070(18) 0.0269(10) Uani 1 1 d . . . . .
C7B C 0.1473(3) 0.3434(3) 0.8306(2) 0.0345(11) Uani 1 1 d . . . . .
H7BA H 0.139188 0.393662 0.834287 0.052 Uiso 1 1 calc R U . . .
H7BB H 0.100855 0.311782 0.848605 0.052 Uiso 1 1 calc R U . . .
H7BC H 0.142491 0.321324 0.793278 0.052 Uiso 1 1 calc R U . . .
C8B C 0.1418(5) 0.4316(6) 1.0303(3) 0.075(3) Uani 1 1 d . . . . .
H8BA H 0.088047 0.431145 1.009544 0.113 Uiso 1 1 calc R U . . .
H8BB H 0.167779 0.481581 1.051245 0.113 Uiso 1 1 calc R U . . .
H8BC H 0.125457 0.394638 1.053638 0.113 Uiso 1 1 calc R U . . .
C9B C 0.4379(3) 0.3826(3) 1.00499(18) 0.0293(10) Uani 1 1 d . . . . .
H9B H 0.449377 0.400594 1.041647 0.035 Uiso 1 1 calc R U . . .
C10B C 0.5715(3) 0.3500(3) 1.01266(18) 0.0273(10) Uani 1 1 d . . . . .
C11B C 0.5576(4) 0.3094(3) 1.05337(19) 0.0356(12) Uani 1 1 d . . . . .
H11B H 0.498635 0.289978 1.063752 0.043 Uiso 1 1 calc R U . . .
C12B C 0.6311(5) 0.2972(3) 1.0791(2) 0.0450(15) Uani 1 1 d . . . . .
H12B H 0.622542 0.269346 1.106947 0.054 Uiso 1 1 calc R U . . .
C13B C 0.7153(5) 0.3258(4) 1.0635(2) 0.0518(18) Uani 1 1 d . . . . .
C14B C 0.7306(4) 0.3685(4) 1.0244(2) 0.0482(15) Uani 1 1 d . . . . .
H14B H 0.790033 0.389663 1.015286 0.058 Uiso 1 1 calc R U . . .
C15B C 0.6577(3) 0.3801(3) 0.9984(2) 0.0342(11) Uani 1 1 d . . . . .
H15B H 0.667048 0.408654 0.970928 0.041 Uiso 1 1 calc R U . . .
C16B C 0.5858(3) 0.1990(3) 0.93908(17) 0.0221(9) Uani 1 1 d . . . . .
C17B C 0.6743(3) 0.1926(3) 0.94771(19) 0.0294(10) Uani 1 1 d . . . . .
C18B C 0.6900(3) 0.1481(3) 0.9817(2) 0.0372(12) Uani 1 1 d . . . . .
H18B H 0.749448 0.144991 0.986886 0.045 Uiso 1 1 calc R U . . .
C19B C 0.6238(4) 0.1079(3) 1.0084(2) 0.0418(13) Uani 1 1 d . . . . .
C20B C 0.5362(4) 0.1107(3) 0.9994(2) 0.0362(12) Uani 1 1 d . . . . .
H20B H 0.489075 0.082030 1.016733 0.043 Uiso 1 1 calc R U . . .
C21B C 0.5164(3) 0.1558(3) 0.96447(19) 0.0274(10) Uani 1 1 d . . . . .
C22B C 0.8272(4) 0.2320(4) 0.9281(3) 0.0518(17) Uani 1 1 d . . . . .
H22A H 0.865687 0.261572 0.905167 0.078 Uiso 1 1 calc R U . . .
H22B H 0.827922 0.179607 0.919435 0.078 Uiso 1 1 calc R U . . .
H22C H 0.849565 0.251922 0.964793 0.078 Uiso 1 1 calc R U . . .
C23B C 0.6451(5) 0.0618(4) 1.0476(3) 0.064(2) Uani 1 1 d . . . . .
H23A H 0.675550 0.026288 1.030294 0.095 Uiso 1 1 calc R U . . .
H23B H 0.589227 0.034272 1.060786 0.095 Uiso 1 1 calc R U . . .
H23C H 0.684375 0.095354 1.077022 0.095 Uiso 1 1 calc R U . . .
C24B C 0.4259(3) 0.1588(3) 0.95842(19) 0.0256(9) Uani 1 1 d . . . . .
H24B H 0.382413 0.125801 0.975282 0.031 Uiso 1 1 calc R U . . .
C25B C 0.3023(3) 0.1952(2) 0.93374(18) 0.0224(9) Uani 1 1 d . . . . .
C26B C 0.2515(3) 0.1840(3) 0.88670(18) 0.0233(9) Uani 1 1 d . . . . .
H26B H 0.278152 0.178529 0.854154 0.028 Uiso 1 1 calc R U . . .
C27B C 0.1608(3) 0.1809(3) 0.88805(19) 0.0256(9) Uani 1 1 d . . . . .
H27B H 0.124200 0.171607 0.856426 0.031 Uiso 1 1 calc R U . . .
C28B C 0.1251(3) 0.1914(3) 0.9361(2) 0.0318(11) Uani 1 1 d . . . . .
C29B C 0.1748(3) 0.2026(3) 0.9831(2) 0.0351(12) Uani 1 1 d . . . . .
H29B H 0.148353 0.209335 1.015580 0.042 Uiso 1 1 calc R U . . .
C30B C 0.2644(3) 0.2038(3) 0.98160(19) 0.0300(10) Uani 1 1 d . . . . .
H30B H 0.299814 0.210519 1.013346 0.036 Uiso 1 1 calc R U . . .
C31B C 0.2701(3) 0.4366(2) 0.73928(16) 0.0211(9) Uani 1 1 d . . . . .
C32B C 0.2968(3) 0.4891(3) 0.78558(18) 0.0248(9) Uani 1 1 d . . . . .
C33B C 0.2702(4) 0.5538(3) 0.7937(2) 0.0356(12) Uani 1 1 d . . . . .
H33B H 0.289245 0.589053 0.825259 0.043 Uiso 1 1 calc R U . . .
C34B C 0.2148(4) 0.5675(3) 0.7552(2) 0.0430(14) Uani 1 1 d . . . . .
C35B C 0.1860(4) 0.5154(3) 0.7102(2) 0.0395(13) Uani 1 1 d . . . . .
H35B H 0.146793 0.523839 0.684661 0.047 Uiso 1 1 calc R U . . .
C36B C 0.2138(3) 0.4491(3) 0.70119(19) 0.0267(10) Uani 1 1 d . . . . .
C37B C 0.3937(4) 0.5257(3) 0.86475(19) 0.0317(11) Uani 1 1 d . . . . .
H37A H 0.346561 0.533319 0.887755 0.048 Uiso 1 1 calc R U . . .
H37B H 0.424472 0.573011 0.853681 0.048 Uiso 1 1 calc R U . . .
H37C H 0.437042 0.508383 0.883761 0.048 Uiso 1 1 calc R U . . .
C38B C 0.1905(6) 0.6412(4) 0.7630(3) 0.076(3) Uani 1 1 d . . . . .
H38A H 0.137155 0.636412 0.783201 0.115 Uiso 1 1 calc R U . . .
H38B H 0.177981 0.653347 0.728781 0.115 Uiso 1 1 calc R U . . .
H38C H 0.240804 0.681164 0.782171 0.115 Uiso 1 1 calc R U . . .
C39B C 0.1888(3) 0.4012(3) 0.65000(18) 0.0268(10) Uani 1 1 d . . . . .
H39B H 0.145144 0.411084 0.628141 0.032 Uiso 1 1 calc R U . . .
C40B C 0.1900(3) 0.3092(3) 0.57885(18) 0.0290(10) Uani 1 1 d . . . . .
C41B C 0.1667(3) 0.2313(3) 0.5683(2) 0.0315(11) Uani 1 1 d . . . . .
H41B H 0.168121 0.204387 0.596120 0.038 Uiso 1 1 calc R U . . .
C42B C 0.1416(4) 0.1929(3) 0.5179(2) 0.0404(13) Uani 1 1 d . . . . .
H42B H 0.115974 0.140082 0.512332 0.048 Uiso 0.45 1 calc R U P A 1
H42A H 0.132519 0.140330 0.509006 0.048 Uiso 0.55 1 calc R U P B 2
C46B C 0.3916(3) 0.2786(3) 0.56312(17) 0.0227(9) Uani 1 1 d . . . . .
C47B C 0.3810(4) 0.2198(3) 0.5199(2) 0.0310(10) Uani 1 1 d . . . . .
C48B C 0.4068(4) 0.2357(3) 0.4713(2) 0.0333(11) Uani 1 1 d . . . . .
H48B H 0.395867 0.195641 0.442328 0.040 Uiso 1 1 calc R U . . .
C49B C 0.4483(4) 0.3086(3) 0.4634(2) 0.0358(12) Uani 1 1 d . . . . .
C50B C 0.4629(4) 0.3651(3) 0.5059(2) 0.0339(11) Uani 1 1 d . . . . .
H50B H 0.493399 0.414740 0.501811 0.041 Uiso 1 1 calc R U . . .
C51B C 0.4341(3) 0.3519(3) 0.55572(18) 0.0258(9) Uani 1 1 d . . . . .
C52B C 0.3666(6) 0.1187(3) 0.5670(3) 0.063(2) Uani 1 1 d . . . . .
H52A H 0.339806 0.064347 0.562206 0.094 Uiso 1 1 calc R U . . .
H52B H 0.347142 0.142707 0.599338 0.094 Uiso 1 1 calc R U . . .
H52C H 0.432211 0.130127 0.569360 0.094 Uiso 1 1 calc R U . . .
C53B C 0.4781(5) 0.3233(4) 0.4102(2) 0.0518(16) Uani 1 1 d . . . . .
H53A H 0.535075 0.311375 0.404573 0.078 Uiso 1 1 calc R U . . .
H53B H 0.486212 0.376309 0.408413 0.078 Uiso 1 1 calc R U . . .
H53C H 0.432375 0.291978 0.383020 0.078 Uiso 1 1 calc R U . . .
C54B C 0.4479(3) 0.4160(3) 0.59713(19) 0.0269(10) Uani 1 1 d . . . . .
H54B H 0.479607 0.463250 0.589021 0.032 Uiso 1 1 calc R U . . .
C55B C 0.4422(3) 0.4882(2) 0.67738(18) 0.0240(9) Uani 1 1 d . . . . .
C56B C 0.4030(4) 0.5415(3) 0.66467(19) 0.0334(11) Uani 1 1 d . . . . .
H56B H 0.365967 0.531545 0.633120 0.040 Uiso 1 1 calc R U . . .
C57B C 0.4182(5) 0.6092(3) 0.6984(2) 0.0408(14) Uani 1 1 d . . . . .
H57B H 0.391754 0.646293 0.690334 0.049 Uiso 1 1 calc R U . . .
C58B C 0.4724(5) 0.6223(3) 0.7438(2) 0.0407(14) Uani 1 1 d . . . . .
C59B C 0.5130(4) 0.5712(3) 0.7564(2) 0.0342(11) Uani 1 1 d . . . . .
H59B H 0.551717 0.582343 0.787326 0.041 Uiso 1 1 calc R U . . .
C60B C 0.4968(3) 0.5023(3) 0.72293(19) 0.0284(10) Uani 1 1 d . . . . .
H60B H 0.523030 0.465303 0.731399 0.034 Uiso 1 1 calc R U . . .
C61B C 0.5824(3) 0.4234(2) 0.84934(17) 0.0202(8) Uani 1 1 d . . . . .
C62B C 0.6687(3) 0.4805(3) 0.8425(2) 0.0291(10) Uani 1 1 d . . . . .
H62A H 0.660213 0.530719 0.849131 0.044 Uiso 1 1 calc R U . . .
H62B H 0.686308 0.469833 0.806591 0.044 Uiso 1 1 calc R U . . .
H62C H 0.715978 0.478189 0.867369 0.044 Uiso 1 1 calc R U . . .
C63B C 0.2236(3) 0.1983(2) 0.72427(17) 0.0204(8) Uani 1 1 d . . . . .
C64B C 0.1493(4) 0.1275(3) 0.7197(2) 0.0409(13) Uani 1 1 d . . . . .
H64A H 0.092425 0.136767 0.710178 0.061 Uiso 1 1 calc R U . . .
H64B H 0.145358 0.109873 0.753433 0.061 Uiso 1 1 calc R U . . .
H64C H 0.161106 0.089308 0.692605 0.061 Uiso 1 1 calc R U . . .
C65B C 0.4481(4) 0.1867(3) 0.8005(2) 0.0307(10) Uani 1 1 d . . . . .
H65A H 0.408754 0.171661 0.768173 0.046 Uiso 1 1 calc R U . . .
H65B H 0.429667 0.148830 0.823005 0.046 Uiso 1 1 calc R U . . .
H65C H 0.510324 0.191381 0.791835 0.046 Uiso 1 1 calc R U . . .
C66B C 0.5063(3) 0.2987(3) 0.7045(2) 0.0329(11) Uani 1 1 d . . . . .
H66A H 0.549843 0.311159 0.734864 0.049 Uiso 1 1 calc R U . . .
H66B H 0.530532 0.329639 0.678283 0.049 Uiso 1 1 calc R U . . .
H66C H 0.494687 0.245598 0.689101 0.049 Uiso 1 1 calc R U . . .
O100 O -0.0594(9) 0.4047(6) 0.8079(4) 0.164(5) Uani 1 1 d G . . . .
H10A H -0.019606 0.430906 0.790048 0.246 Uiso 1 1 d G U . . .
H10B H -0.040150 0.422248 0.840494 0.246 Uiso 1 1 d G U . . .
Cl2 Cl 0.71200(17) 0.70385(11) 0.86821(7) 0.0427(4) Uani 0.8 1 d . . P C 1
O1 O 0.3104(3) 0.5306(3) 0.5417(2) 0.0643(13) Uani 1 1 d D . . . .
O2 O 0.6294(3) 0.6579(3) 0.8846(2) 0.0647(14) Uani 1 1 d . . . . .
O3 O 0.7118(4) 0.6815(4) 0.8131(2) 0.0567(16) Uani 0.8 1 d . . P C 1
O4 O 0.1722(3) 0.5550(3) 0.5229(2) 0.0738(14) Uani 1 1 d D . . . .
O5 O 0.3073(4) 0.6477(3) 0.5349(3) 0.0595(17) Uani 0.7 1 d D U P D 1
O6 O 0.7886(5) 0.6927(4) 0.8937(3) 0.0666(17) Uani 0.8 1 d . . P C 1
O9 O 0.2513(7) 0.6009(6) 0.61043(15) 0.099(3) Uani 0.7 1 d D U P D 1
O11 O 0.7147(7) 0.7813(4) 0.8805(3) 0.079(2) Uani 0.8 1 d . . P C 1
Cl3 Cl 0.6710(6) 0.7317(7) 0.8705(3) 0.051(2) Uani 0.2 1 d . . P C 2
O10 O 0.761(2) 0.745(3) 0.8941(12) 0.082(9) Uani 0.2 1 d . U P C 2
O16 O 0.628(2) 0.7827(16) 0.9017(11) 0.074(8) Uani 0.2 1 d . U P C 2
O19 O 0.6718(19) 0.742(2) 0.8171(10) 0.079(8) Uani 0.2 1 d . U P C 2
O7 O 0.2145(15) 0.5488(10) 0.5975(6) 0.085(5) Uani 0.3 1 d D U P D 2
Cl4 Cl 0.1305(7) 0.1789(7) 0.4127(4) 0.073(3) Uani 0.45 1 d . U P E 1
Cl5 Cl 0.0968(5) 0.1894(6) 0.4149(3) 0.0679(19) Uani 0.55 1 d . U P F 2
C15 C 0.1988(12) 0.3426(10) 0.5381(8) 0.028(4) Uani 0.45 1 d . U P E 1
H15 H 0.221236 0.395691 0.543912 0.033 Uiso 0.45 1 calc R U P E 1
C17 C 0.1519(13) 0.2267(10) 0.4780(9) 0.034(4) Uani 0.45 1 d . U P E 1
C35 C 0.1767(13) 0.3038(10) 0.4853(7) 0.040(4) Uani 0.45 1 d . U P E 1
H35 H 0.178953 0.329864 0.456660 0.047 Uiso 0.45 1 calc R U P E 1
C22 C 0.1295(11) 0.2389(9) 0.4781(7) 0.036(3) Uani 0.55 1 d . U P F 2
C24 C 0.1775(10) 0.3538(9) 0.5399(7) 0.031(3) Uani 0.55 1 d . U P F 2
H24 H 0.186582 0.406364 0.549006 0.037 Uiso 0.55 1 calc R U P F 2
C28 C 0.1518(10) 0.3163(8) 0.4890(6) 0.039(3) Uani 0.55 1 d . U P F 2
H28 H 0.149562 0.343681 0.461501 0.046 Uiso 0.55 1 calc R U P F 2
Cl16 Cl 0.25667(13) 0.58170(10) 0.55438(6) 0.0569(4) Uani 1 1 d D U . . .
O8 O 0.2844(15) 0.6625(2) 0.5686(8) 0.099(6) Uani 0.3 1 d D U P D 2
Cl6 Cl 0.80648(17) 0.30644(16) 1.09285(8) 0.0893(8) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe1A DyA Fe2A 149.155(16) . . ?
O1A DyA Fe1A 35.89(7) . . ?
O1A DyA Fe2A 173.76(7) . . ?
O1A DyA O2A 63.60(10) . . ?
O1A DyA O5A 140.03(10) . . ?
O1A DyA O6A 81.99(10) . . ?
O2A DyA Fe1A 96.30(7) . . ?
O2A DyA Fe2A 110.20(7) . . ?
O2A DyA O6A 67.75(10) . . ?
O5A DyA Fe1A 171.08(7) . . ?
O5A DyA Fe2A 35.90(7) . . ?
O5A DyA O2A 84.06(10) . . ?
O5A DyA O6A 63.52(10) . . ?
O6A DyA Fe1A 108.32(7) . . ?
O6A DyA Fe2A 96.46(7) . . ?
O10A DyA Fe1A 68.82(7) . . ?
O10A DyA Fe2A 103.11(8) . . ?
O10A DyA O1A 82.23(11) . . ?
O10A DyA O2A 129.85(11) . . ?
O10A DyA O5A 104.12(11) . . ?
O10A DyA O6A 72.28(11) . . ?
O10A DyA O12A 157.43(12) . . ?
O12A DyA Fe1A 107.00(8) . . ?
O12A DyA Fe2A 68.58(8) . . ?
O12A DyA O1A 107.63(11) . . ?
O12A DyA O2A 71.99(11) . . ?
O12A DyA O5A 81.62(11) . . ?
O12A DyA O6A 128.32(11) . . ?
O13A DyA Fe1A 33.80(7) . . ?
O13A DyA Fe2A 117.08(7) . . ?
O13A DyA O1A 66.66(10) . . ?
O13A DyA O2A 113.84(11) . . ?
O13A DyA O5A 152.94(10) . . ?
O13A DyA O6A 140.86(10) . . ?
O13A DyA O10A 80.49(11) . . ?
O13A DyA O12A 84.91(11) . . ?
O13A DyA O14A 88.75(10) . . ?
O14A DyA Fe1A 117.07(7) . . ?
O14A DyA Fe2A 32.99(7) . . ?
O14A DyA O1A 152.76(10) . . ?
O14A DyA O2A 141.74(10) . . ?
O14A DyA O5A 65.93(10) . . ?
O14A DyA O6A 114.12(10) . . ?
O14A DyA O10A 82.27(11) . . ?
O14A DyA O12A 80.29(11) . . ?
O1A Fe1A DyA 42.16(8) . . ?
O1A Fe1A N1A 82.86(13) . . ?
O1A Fe1A N2A 98.77(14) . . ?
O3A Fe1A DyA 135.59(11) . . ?
O3A Fe1A O1A 175.86(13) . . ?
O3A Fe1A O9A 86.26(14) . . ?
O3A Fe1A O13A 100.45(14) . . ?
O3A Fe1A N1A 98.18(14) . . ?
O3A Fe1A N2A 85.31(15) . . ?
O9A Fe1A DyA 79.94(9) . . ?
O9A Fe1A O1A 89.77(13) . . ?
O9A Fe1A N1A 88.67(13) . . ?
O9A Fe1A N2A 168.94(13) . . ?
O13A Fe1A DyA 40.39(9) . . ?
O13A Fe1A O1A 78.75(12) . . ?
O13A Fe1A O9A 95.41(13) . . ?
O13A Fe1A N1A 161.14(14) . . ?
O13A Fe1A N2A 93.15(14) . . ?
N1A Fe1A DyA 123.21(10) . . ?
N2A Fe1A DyA 111.11(10) . . ?
N2A Fe1A N1A 85.46(14) . . ?
O5A Fe2A DyA 42.01(8) . . ?
O5A Fe2A N3A 81.84(13) . . ?
O5A Fe2A N4A 96.57(13) . . ?
O7A Fe2A DyA 136.58(9) . . ?
O7A Fe2A O5A 178.59(13) . . ?
O7A Fe2A O11A 90.47(13) . . ?
O7A Fe2A O14A 100.55(13) . . ?
O7A Fe2A N3A 99.50(14) . . ?
O7A Fe2A N4A 84.02(13) . . ?
O11A Fe2A DyA 80.08(9) . . ?
O11A Fe2A O5A 89.19(13) . . ?
O11A Fe2A N3A 86.95(14) . . ?
O11A Fe2A N4A 167.99(13) . . ?
O14A Fe2A DyA 39.85(9) . . ?
O14A Fe2A O5A 78.13(12) . . ?
O14A Fe2A O11A 95.85(13) . . ?
O14A Fe2A N3A 159.72(13) . . ?
O14A Fe2A N4A 95.65(13) . . ?
N3A Fe2A DyA 121.89(10) . . ?
N3A Fe2A N4A 83.46(15) . . ?
N4A Fe2A DyA 111.18(9) . . ?
Fe1A O1A DyA 101.95(12) . . ?
C1A O1A DyA 126.1(2) . . ?
C1A O1A Fe1A 129.2(3) . . ?
C2A O2A DyA 117.9(2) . . ?
C2A O2A C7A 117.0(3) . . ?
C7A O2A DyA 125.1(3) . . ?
C16A O3A Fe1A 133.7(3) . . ?
C17A O4A C22A 117.3(5) . . ?
Fe2A O5A DyA 102.09(12) . . ?
C31A O5A DyA 125.4(2) . . ?
C31A O5A Fe2A 131.1(3) . . ?
C32A O6A DyA 117.5(2) . . ?
C32A O6A C37A 116.7(3) . . ?
C37A O6A DyA 125.7(3) . . ?
C46A O7A Fe2A 135.9(3) . . ?
C47A O8A C52A 114.8(4) . . ?
C61A O9A Fe1A 130.6(3) . . ?
C61A O10A DyA 135.0(3) . . ?
C63A O11A Fe2A 130.4(3) . . ?
C63A O12A DyA 134.3(3) . . ?
Fe1A O13A DyA 105.81(13) . . ?
C65A O13A DyA 131.9(3) . . ?
C65A O13A Fe1A 122.1(3) . . ?
Fe2A O14A DyA 107.16(13) . . ?
C66A O14A DyA 130.2(3) . . ?
C66A O14A Fe2A 122.5(3) . . ?
C9A N1A Fe1A 125.2(3) . . ?
C9A N1A C10A 115.7(4) . . ?
C10A N1A Fe1A 118.0(3) . . ?
C24A N2A Fe1A 123.3(3) . . ?
C24A N2A C25A 116.9(4) . . ?
C25A N2A Fe1A 118.4(3) . . ?
C39A N3A Fe2A 128.0(3) . . ?
C39A N3A C40A 118.4(4) . . ?
C40A N3A Fe2A 111.8(3) . . ?
C54A N4A Fe2A 124.2(3) . . ?
C54A N4A C55A 115.6(4) . . ?
C55A N4A Fe2A 119.3(3) . . ?
O1A C1A C2A 117.1(4) . . ?
O1A C1A C6A 123.4(4) . . ?
C6A C1A C2A 119.6(4) . . ?
O2A C2A C1A 114.3(4) . . ?
O2A C2A C3A 125.3(4) . . ?
C3A C2A C1A 120.4(4) . . ?
C2A C3A H3A 119.8 . . ?
C2A C3A C4A 120.5(4) . . ?
C4A C3A H3A 119.8 . . ?
C3A C4A C8A 120.0(5) . . ?
C5A C4A C3A 118.6(4) . . ?
C5A C4A C8A 121.4(5) . . ?
C4A C5A H5A 119.2 . . ?
C4A C5A C6A 121.6(4) . . ?
C6A C5A H5A 119.2 . . ?
C1A C6A C5A 119.3(4) . . ?
C1A C6A C9A 123.7(4) . . ?
C5A C6A C9A 116.8(4) . . ?
O2A C7A H7AA 109.5 . . ?
O2A C7A H7AB 109.5 . . ?
O2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C8A H8AA 109.5 . . ?
C4A C8A H8AB 109.5 . . ?
C4A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N1A C9A C6A 126.1(4) . . ?
N1A C9A H9A 117.0 . . ?
C6A C9A H9A 117.0 . . ?
C11A C10A N1A 119.0(4) . . ?
C11A C10A C15A 120.9(4) . . ?
C15A C10A N1A 120.0(4) . . ?
C10A C11A H11A 120.1 . . ?
C10A C11A C12A 119.7(5) . . ?
C12A C11A H11A 120.1 . . ?
C11A C12A H12A 120.6 . . ?
C11A C12A C13A 118.9(5) . . ?
C13A C12A H12A 120.6 . . ?
C12A C13A Cl1A 118.7(5) . . ?
C14A C13A Cl1A 119.5(5) . . ?
C14A C13A C12A 121.7(5) . . ?
C13A C14A H14A 120.4 . . ?
C13A C14A C15A 119.3(5) . . ?
C15A C14A H14A 120.4 . . ?
C10A C15A C14A 119.5(5) . . ?
C10A C15A H15A 120.3 . . ?
C14A C15A H15A 120.3 . . ?
O3A C16A C17A 119.5(5) . . ?
O3A C16A C21A 122.3(4) . . ?
C17A C16A C21A 118.2(5) . . ?
O4A C17A C16A 113.7(4) . . ?
C18A C17A O4A 125.0(5) . . ?
C18A C17A C16A 121.3(6) . . ?
C17A C18A H18A 119.7 . . ?
C17A C18A C19A 120.6(6) . . ?
C19A C18A H18A 119.7 . . ?
C18A C19A C23A 119.9(7) . . ?
C20A C19A C18A 119.6(5) . . ?
C20A C19A C23A 120.5(7) . . ?
C19A C20A H20A 119.6 . . ?
C19A C20A C21A 120.9(6) . . ?
C21A C20A H20A 119.6 . . ?
C16A C21A C24A 122.2(4) . . ?
C20A C21A C16A 119.4(5) . . ?
C20A C21A C24A 118.3(5) . . ?
O4A C22A H22D 109.5 . . ?
O4A C22A H22E 109.5 . . ?
O4A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C19A C23A H23D 109.5 . . ?
C19A C23A H23E 109.5 . . ?
C19A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N2A C24A C21A 127.2(5) . . ?
N2A C24A H24A 116.4 . . ?
C21A C24A H24A 116.4 . . ?
C26A C25A N2A 119.8(4) . . ?
C26A C25A C30A 119.7(5) . . ?
C30A C25A N2A 120.4(4) . . ?
C25A C26A H26A 119.8 . . ?
C27A C26A C25A 120.4(5) . . ?
C27A C26A H26A 119.8 . . ?
C26A C27A H27A 120.6 . . ?
C28A C27A C26A 118.7(5) . . ?
C28A C27A H27A 120.6 . . ?
C27A C28A Cl2A 118.7(4) . . ?
C27A C28A C29A 121.9(5) . . ?
C29A C28A Cl2A 119.4(4) . . ?
C28A C29A H29A 120.3 . . ?
C30A C29A C28A 119.4(5) . . ?
C30A C29A H29A 120.3 . . ?
C25A C30A H30A 120.0 . . ?
C29A C30A C25A 119.9(5) . . ?
C29A C30A H30A 120.0 . . ?
O5A C31A C32A 118.1(4) . . ?
O5A C31A C36A 123.4(4) . . ?
C32A C31A C36A 118.5(4) . . ?
O6A C32A C31A 113.3(4) . . ?
C33A C32A O6A 125.3(4) . . ?
C33A C32A C31A 121.4(4) . . ?
C32A C33A H33A 119.4 . . ?
C32A C33A C34A 121.1(4) . . ?
C34A C33A H33A 119.4 . . ?
C33A C34A C38A 120.1(4) . . ?
C35A C34A C33A 118.1(4) . . ?
C35A C34A C38A 121.8(4) . . ?
C34A C35A H35A 119.0 . . ?
C34A C35A C36A 122.0(4) . . ?
C36A C35A H35A 119.0 . . ?
C31A C36A C35A 118.9(4) . . ?
C31A C36A C39A 122.7(4) . . ?
C35A C36A C39A 118.3(4) . . ?
O6A C37A H37D 109.5 . . ?
O6A C37A H37E 109.5 . . ?
O6A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C34A C38A H38D 109.5 . . ?
C34A C38A H38E 109.5 . . ?
C34A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
N3A C39A C36A 125.5(4) . . ?
N3A C39A H39A 117.3 . . ?
C36A C39A H39A 117.3 . . ?
C41A C40A N3A 119.8(4) . . ?
C41A C40A C45A 120.9(4) . . ?
C45A C40A N3A 118.8(4) . . ?
C40A C41A H41A 120.1 . . ?
C40A C41A C42A 119.8(5) . . ?
C42A C41A H41A 120.1 . . ?
C41A C42A H42C 120.7 . . ?
C43A C42A C41A 118.5(5) . . ?
C43A C42A H42C 120.7 . . ?
C42A C43A Cl3A 118.7(5) . . ?
C44A C43A Cl3A 119.4(5) . . ?
C44A C43A C42A 121.9(5) . . ?
C43A C44A H44A 120.1 . . ?
C43A C44A C45A 119.7(5) . . ?
C45A C44A H44A 120.1 . . ?
C40A C45A C44A 119.0(5) . . ?
C40A C45A H45A 120.5 . . ?
C44A C45A H45A 120.5 . . ?
O7A C46A C47A 119.4(4) . . ?
O7A C46A C51A 123.0(4) . . ?
C51A C46A C47A 117.6(4) . . ?
O8A C47A C46A 112.8(4) . . ?
O8A C47A C48A 126.9(4) . . ?
C48A C47A C46A 120.3(4) . . ?
C47A C48A H48A 118.7 . . ?
C47A C48A C49A 122.6(4) . . ?
C49A C48A H48A 118.7 . . ?
C48A C49A C53A 120.1(5) . . ?
C50A C49A C48A 117.4(5) . . ?
C50A C49A C53A 122.3(5) . . ?
C49A C50A H50A 119.0 . . ?
C49A C50A C51A 122.0(5) . . ?
C51A C50A H50A 119.0 . . ?
C46A C51A C50A 120.1(4) . . ?
C46A C51A C54A 121.7(4) . . ?
C50A C51A C54A 118.2(5) . . ?
O8A C52A H52D 109.5 . . ?
O8A C52A H52E 109.5 . . ?
O8A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C49A C53A H53D 109.5 . . ?
C49A C53A H53E 109.5 . . ?
C49A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
N4A C54A C51A 127.2(4) . . ?
N4A C54A H54A 116.4 . . ?
C51A C54A H54A 116.4 . . ?
C56A C55A N4A 120.4(4) . . ?
C56A C55A C60A 120.5(4) . . ?
C60A C55A N4A 119.1(4) . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A C55A 120.1(5) . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A H57A 120.6 . . ?
C58A C57A C56A 118.8(5) . . ?
C58A C57A H57A 120.6 . . ?
C57A C58A Cl4A 119.5(4) . . ?
C57A C58A C59A 122.2(5) . . ?
C59A C58A Cl4A 118.3(4) . . ?
C58A C59A H59A 120.6 . . ?
C58A C59A C60A 118.7(4) . . ?
C60A C59A H59A 120.6 . . ?
C55A C60A C59A 119.8(4) . . ?
C55A C60A H60A 120.1 . . ?
C59A C60A H60A 120.1 . . ?
O9A C61A C62A 116.7(4) . . ?
O10A C61A O9A 124.1(4) . . ?
O10A C61A C62A 119.2(4) . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
O11A C63A C64A 117.5(4) . . ?
O12A C63A O11A 125.6(4) . . ?
O12A C63A C64A 116.9(4) . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
O13A C65A H65D 109.5 . . ?
O13A C65A H65E 109.5 . . ?
O13A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
O14A C66A H66D 109.5 . . ?
O14A C66A H66E 109.5 . . ?
O14A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
Fe2B DyB Fe1B 145.866(16) . . ?
O1B DyB Fe1B 35.49(7) . . ?
O1B DyB Fe2B 176.00(8) . . ?
O1B DyB O2B 62.91(10) . . ?
O1B DyB O6B 86.73(10) . . ?
O2B DyB Fe1B 95.09(7) . . ?
O2B DyB Fe2B 114.01(7) . . ?
O5B DyB Fe1B 177.15(8) . . ?
O5B DyB Fe2B 35.12(7) . . ?
O5B DyB O1B 143.84(10) . . ?
O5B DyB O2B 85.53(10) . . ?
O5B DyB O6B 63.48(10) . . ?
O6B DyB Fe1B 114.22(7) . . ?
O6B DyB Fe2B 94.33(7) . . ?
O6B DyB O2B 66.56(11) . . ?
O10B DyB Fe1B 67.71(8) . . ?
O10B DyB Fe2B 104.77(8) . . ?
O10B DyB O1B 79.23(11) . . ?
O10B DyB O2B 126.30(11) . . ?
O10B DyB O5B 109.70(11) . . ?
O10B DyB O6B 75.11(11) . . ?
O10B DyB O12B 157.28(12) . . ?
O10B DyB O13B 80.58(11) . . ?
O12B DyB Fe1B 104.79(8) . . ?
O12B DyB Fe2B 68.78(8) . . ?
O12B DyB O1B 107.50(11) . . ?
O12B DyB O2B 74.57(11) . . ?
O12B DyB O5B 78.06(11) . . ?
O12B DyB O6B 126.11(11) . . ?
O12B DyB O13B 82.58(11) . . ?
O13B DyB Fe1B 33.23(7) . . ?
O13B DyB Fe2B 114.32(7) . . ?
O13B DyB O1B 65.94(10) . . ?
O13B DyB O2B 112.82(10) . . ?
O13B DyB O5B 148.63(10) . . ?
O13B DyB O6B 146.37(10) . . ?
O14B DyB Fe1B 113.38(7) . . ?
O14B DyB Fe2B 34.01(7) . . ?
O14B DyB O1B 148.42(10) . . ?
O14B DyB O2B 147.00(10) . . ?
O14B DyB O5B 66.88(10) . . ?
O14B DyB O6B 112.42(10) . . ?
O14B DyB O10B 81.79(11) . . ?
O14B DyB O12B 81.99(11) . . ?
O14B DyB O13B 86.25(10) . . ?
O1B Fe1B DyB 41.93(8) . . ?
O1B Fe1B O9B 91.32(12) . . ?
O1B Fe1B N1B 82.57(13) . . ?
O1B Fe1B N2B 95.26(13) . . ?
O3B Fe1B DyB 137.87(10) . . ?
O3B Fe1B O1B 178.84(14) . . ?
O3B Fe1B O9B 89.74(13) . . ?
O3B Fe1B O13B 100.68(13) . . ?
O3B Fe1B N1B 97.97(14) . . ?
O3B Fe1B N2B 83.78(14) . . ?
O9B Fe1B DyB 81.08(8) . . ?
O9B Fe1B N1B 87.01(14) . . ?
O9B Fe1B N2B 168.19(13) . . ?
O13B Fe1B DyB 40.36(8) . . ?
O13B Fe1B O1B 78.75(12) . . ?
O13B Fe1B O9B 94.98(13) . . ?
O13B Fe1B N1B 161.24(13) . . ?
O13B Fe1B N2B 95.92(13) . . ?
N1B Fe1B DyB 122.24(10) . . ?
N1B Fe1B N2B 84.14(14) . . ?
N2B Fe1B DyB 110.29(9) . . ?
O5B Fe2B DyB 42.20(8) . . ?
O5B Fe2B O11B 90.56(13) . . ?
O5B Fe2B N3B 83.27(13) . . ?
O5B Fe2B N4B 95.82(14) . . ?
O7B Fe2B DyB 138.12(10) . . ?
O7B Fe2B O5B 178.55(14) . . ?
O7B Fe2B O11B 88.16(13) . . ?
O7B Fe2B O14B 100.85(14) . . ?
O7B Fe2B N3B 96.02(15) . . ?
O7B Fe2B N4B 85.39(14) . . ?
O11B Fe2B DyB 80.69(9) . . ?
O11B Fe2B N3B 88.62(14) . . ?
O11B Fe2B N4B 171.78(13) . . ?
O14B Fe2B DyB 40.56(9) . . ?
O14B Fe2B O5B 79.90(12) . . ?
O14B Fe2B O11B 93.24(13) . . ?
O14B Fe2B N3B 163.08(14) . . ?
O14B Fe2B N4B 92.98(13) . . ?
N3B Fe2B DyB 123.66(10) . . ?
N4B Fe2B DyB 107.53(10) . . ?
N4B Fe2B N3B 86.99(14) . . ?
Fe1B O1B DyB 102.59(12) . . ?
C1B O1B DyB 125.7(3) . . ?
C1B O1B Fe1B 130.3(3) . . ?
C2B O2B DyB 117.2(3) . . ?
C2B O2B C7B 117.0(4) . . ?
C7B O2B DyB 125.0(3) . . ?
C16B O3B Fe1B 134.7(3) . . ?
C17B O4B C22B 115.3(4) . . ?
Fe2B O5B DyB 102.68(12) . . ?
C31B O5B DyB 125.4(3) . . ?
C31B O5B Fe2B 128.7(3) . . ?
C32B O6B DyB 118.3(3) . . ?
C32B O6B C37B 116.7(3) . . ?
C37B O6B DyB 124.7(3) . . ?
C46B O7B Fe2B 135.6(3) . . ?
C47B O8B C52B 116.5(5) . . ?
C61B O9B Fe1B 129.0(3) . . ?
C61B O10B DyB 136.9(3) . . ?
C63B O11B Fe2B 130.9(3) . . ?
C63B O12B DyB 135.2(3) . . ?
Fe1B O13B DyB 106.41(12) . . ?
C65B O13B DyB 130.4(3) . . ?
C65B O13B Fe1B 122.9(3) . . ?
Fe2B O14B DyB 105.43(12) . . ?
C66B O14B DyB 133.3(3) . . ?
C66B O14B Fe2B 121.2(3) . . ?
C9B N1B Fe1B 127.2(3) . . ?
C9B N1B C10B 117.5(4) . . ?
C10B N1B Fe1B 114.2(3) . . ?
C24B N2B Fe1B 123.8(3) . . ?
C24B N2B C25B 115.9(4) . . ?
C25B N2B Fe1B 119.3(3) . . ?
C39B N3B Fe2B 125.3(3) . . ?
C39B N3B C40B 117.0(4) . . ?
C40B N3B Fe2B 116.9(3) . . ?
C54B N4B Fe2B 124.0(3) . . ?
C54B N4B C55B 115.4(4) . . ?
C55B N4B Fe2B 119.8(3) . . ?
O1B C1B C2B 117.2(4) . . ?
O1B C1B C6B 123.7(4) . . ?
C6B C1B C2B 119.0(4) . . ?
O2B C2B C1B 113.7(4) . . ?
O2B C2B C3B 125.3(4) . . ?
C3B C2B C1B 121.0(5) . . ?
C2B C3B H3B 119.8 . . ?
C2B C3B C4B 120.4(5) . . ?
C4B C3B H3B 119.8 . . ?
C3B C4B C8B 120.4(6) . . ?
C5B C4B C3B 119.0(5) . . ?
C5B C4B C8B 120.5(6) . . ?
C4B C5B H5B 119.1 . . ?
C4B C5B C6B 121.8(5) . . ?
C6B C5B H5B 119.1 . . ?
C1B C6B C5B 118.8(5) . . ?
C1B C6B C9B 122.7(4) . . ?
C5B C6B C9B 118.3(4) . . ?
O2B C7B H7BA 109.5 . . ?
O2B C7B H7BB 109.5 . . ?
O2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C4B C8B H8BA 109.5 . . ?
C4B C8B H8BB 109.5 . . ?
C4B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N1B C9B C6B 125.8(4) . . ?
N1B C9B H9B 117.1 . . ?
C6B C9B H9B 117.1 . . ?
C11B C10B N1B 120.9(5) . . ?
C15B C10B N1B 118.5(4) . . ?
C15B C10B C11B 120.3(5) . . ?
C10B C11B H11B 120.2 . . ?
C10B C11B C12B 119.6(6) . . ?
C12B C11B H11B 120.2 . . ?
C11B C12B H12B 120.4 . . ?
C13B C12B C11B 119.1(5) . . ?
C13B C12B H12B 120.4 . . ?
C12B C13B C14B 122.1(5) . . ?
C12B C13B Cl6 119.4(5) . . ?
C14B C13B Cl6 118.5(6) . . ?
C13B C14B H14B 120.5 . . ?
C13B C14B C15B 119.0(6) . . ?
C15B C14B H14B 120.5 . . ?
C10B C15B C14B 119.9(5) . . ?
C10B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
O3B C16B C17B 119.1(4) . . ?
O3B C16B C21B 123.1(4) . . ?
C21B C16B C17B 117.8(4) . . ?
O4B C17B C16B 112.9(4) . . ?
O4B C17B C18B 127.0(4) . . ?
C18B C17B C16B 120.0(5) . . ?
C17B C18B H18B 118.5 . . ?
C17B C18B C19B 123.0(5) . . ?
C19B C18B H18B 118.5 . . ?
C18B C19B C20B 118.4(5) . . ?
C18B C19B C23B 121.2(5) . . ?
C20B C19B C23B 120.4(6) . . ?
C19B C20B H20B 119.6 . . ?
C19B C20B C21B 120.7(5) . . ?
C21B C20B H20B 119.6 . . ?
C16B C21B C20B 120.0(4) . . ?
C16B C21B C24B 121.8(4) . . ?
C20B C21B C24B 118.2(5) . . ?
O4B C22B H22A 109.5 . . ?
O4B C22B H22B 109.5 . . ?
O4B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C19B C23B H23A 109.5 . . ?
C19B C23B H23B 109.5 . . ?
C19B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
N2B C24B C21B 127.0(4) . . ?
N2B C24B H24B 116.5 . . ?
C21B C24B H24B 116.5 . . ?
C26B C25B N2B 118.9(4) . . ?
C30B C25B N2B 119.9(4) . . ?
C30B C25B C26B 121.1(4) . . ?
C25B C26B H26B 120.5 . . ?
C25B C26B C27B 119.0(4) . . ?
C27B C26B H26B 120.5 . . ?
C26B C27B H27B 120.6 . . ?
C28B C27B C26B 118.9(4) . . ?
C28B C27B H27B 120.6 . . ?
C27B C28B Cl2B 118.4(4) . . ?
C29B C28B Cl2B 118.9(4) . . ?
C29B C28B C27B 122.6(4) . . ?
C28B C29B H29B 120.8 . . ?
C28B C29B C30B 118.4(5) . . ?
C30B C29B H29B 120.8 . . ?
C25B C30B H30B 120.0 . . ?
C29B C30B C25B 120.0(5) . . ?
C29B C30B H30B 120.0 . . ?
O5B C31B C32B 117.5(4) . . ?
O5B C31B C36B 123.2(4) . . ?
C36B C31B C32B 119.3(4) . . ?
O6B C32B C31B 113.2(4) . . ?
C33B C32B O6B 125.6(4) . . ?
C33B C32B C31B 121.1(4) . . ?
C32B C33B H33B 120.1 . . ?
C32B C33B C34B 119.9(5) . . ?
C34B C33B H33B 120.1 . . ?
C33B C34B C38B 119.4(5) . . ?
C35B C34B C33B 119.5(5) . . ?
C35B C34B C38B 121.0(5) . . ?
C34B C35B H35B 119.5 . . ?
C34B C35B C36B 121.0(5) . . ?
C36B C35B H35B 119.5 . . ?
C31B C36B C35B 119.1(4) . . ?
C31B C36B C39B 123.2(4) . . ?
C35B C36B C39B 117.4(4) . . ?
O6B C37B H37A 109.5 . . ?
O6B C37B H37B 109.5 . . ?
O6B C37B H37C 109.5 . . ?
H37A C37B H37B 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
C34B C38B H38A 109.5 . . ?
C34B C38B H38B 109.5 . . ?
C34B C38B H38C 109.5 . . ?
H38A C38B H38B 109.5 . . ?
H38A C38B H38C 109.5 . . ?
H38B C38B H38C 109.5 . . ?
N3B C39B C36B 125.9(4) . . ?
N3B C39B H39B 117.0 . . ?
C36B C39B H39B 117.0 . . ?
N3B C40B C24 118.4(7) . . ?
C41B C40B N3B 118.6(4) . . ?
C41B C40B C24 122.8(7) . . ?
C15 C40B N3B 124.0(9) . . ?
C15 C40B C41B 116.1(9) . . ?
C40B C41B H41B 119.7 . . ?
C42B C41B C40B 120.7(5) . . ?
C42B C41B H41B 119.7 . . ?
C41B C42B H42B 119.1 . . ?
C41B C42B H42A 122.1 . . ?
C41B C42B C22 115.8(7) . . ?
C17 C42B C41B 121.7(9) . . ?
C17 C42B H42B 119.1 . . ?
C22 C42B H42A 122.1 . . ?
O7B C46B C47B 119.8(4) . . ?
O7B C46B C51B 122.3(4) . . ?
C51B C46B C47B 117.9(4) . . ?
O8B C47B C46B 121.8(4) . . ?
O8B C47B C48B 117.8(4) . . ?
C48B C47B C46B 120.1(5) . . ?
C47B C48B H48B 118.8 . . ?
C47B C48B C49B 122.3(5) . . ?
C49B C48B H48B 118.8 . . ?
C48B C49B C53B 120.8(5) . . ?
C50B C49B C48B 117.4(5) . . ?
C50B C49B C53B 121.8(5) . . ?
C49B C50B H50B 118.9 . . ?
C49B C50B C51B 122.2(5) . . ?
C51B C50B H50B 118.9 . . ?
C46B C51B C50B 119.8(4) . . ?
C46B C51B C54B 122.5(4) . . ?
C50B C51B C54B 117.7(4) . . ?
O8B C52B H52A 109.5 . . ?
O8B C52B H52B 109.5 . . ?
O8B C52B H52C 109.5 . . ?
H52A C52B H52B 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
C49B C53B H53A 109.5 . . ?
C49B C53B H53B 109.5 . . ?
C49B C53B H53C 109.5 . . ?
H53A C53B H53B 109.5 . . ?
H53A C53B H53C 109.5 . . ?
H53B C53B H53C 109.5 . . ?
N4B C54B C51B 126.7(4) . . ?
N4B C54B H54B 116.7 . . ?
C51B C54B H54B 116.7 . . ?
C56B C55B N4B 119.3(4) . . ?
C60B C55B N4B 119.7(4) . . ?
C60B C55B C56B 120.9(4) . . ?
C55B C56B H56B 120.3 . . ?
C57B C56B C55B 119.3(5) . . ?
C57B C56B H56B 120.3 . . ?
C56B C57B H57B 120.5 . . ?
C58B C57B C56B 119.1(5) . . ?
C58B C57B H57B 120.5 . . ?
C57B C58B Cl4B 118.8(4) . . ?
C59B C58B Cl4B 118.8(5) . . ?
C59B C58B C57B 122.4(5) . . ?
C58B C59B H59B 120.6 . . ?
C58B C59B C60B 118.8(5) . . ?
C60B C59B H59B 120.6 . . ?
C55B C60B C59B 119.5(5) . . ?
C55B C60B H60B 120.3 . . ?
C59B C60B H60B 120.3 . . ?
O9B C61B C62B 117.6(4) . . ?
O10B C61B O9B 125.0(4) . . ?
O10B C61B C62B 117.4(4) . . ?
C61B C62B H62A 109.5 . . ?
C61B C62B H62B 109.5 . . ?
C61B C62B H62C 109.5 . . ?
H62A C62B H62B 109.5 . . ?
H62A C62B H62C 109.5 . . ?
H62B C62B H62C 109.5 . . ?
O11B C63B C64B 116.7(4) . . ?
O12B C63B O11B 124.3(4) . . ?
O12B C63B C64B 119.0(4) . . ?
C63B C64B H64A 109.5 . . ?
C63B C64B H64B 109.5 . . ?
C63B C64B H64C 109.5 . . ?
H64A C64B H64B 109.5 . . ?
H64A C64B H64C 109.5 . . ?
H64B C64B H64C 109.5 . . ?
O13B C65B H65A 109.5 . . ?
O13B C65B H65B 109.5 . . ?
O13B C65B H65C 109.5 . . ?
H65A C65B H65B 109.5 . . ?
H65A C65B H65C 109.5 . . ?
H65B C65B H65C 109.5 . . ?
O14B C66B H66A 109.5 . . ?
O14B C66B H66B 109.5 . . ?
O14B C66B H66C 109.5 . . ?
H66A C66B H66B 109.5 . . ?
H66A C66B H66C 109.5 . . ?
H66B C66B H66C 109.5 . . ?
H10A O100 H10B 104.5 . . ?
O3 Cl2 O2 106.9(4) . . ?
O3 Cl2 O6 109.7(4) . . ?
O3 Cl2 O11 110.2(4) . . ?
O6 Cl2 O2 110.9(4) . . ?
O6 Cl2 O11 109.3(6) . . ?
O11 Cl2 O2 109.8(5) . . ?
O10 Cl3 O2 99(2) . . ?
O10 Cl3 O16 108(2) . . ?
O16 Cl3 O2 104.9(13) . . ?
O19 Cl3 O2 121.2(15) . . ?
O19 Cl3 O10 111.9(18) . . ?
O19 Cl3 O16 110(2) . . ?
C40B C15 H15 118.2 . . ?
C40B C15 C35 123.7(16) . . ?
C35 C15 H15 118.2 . . ?
C42B C17 Cl4 123.1(13) . . ?
C42B C17 C35 120.2(17) . . ?
C35 C17 Cl4 116.7(16) . . ?
C15 C35 H35 121.7 . . ?
C17 C35 C15 116.7(17) . . ?
C17 C35 H35 121.7 . . ?
C42B C22 Cl5 115.2(10) . . ?
C28 C22 C42B 122.8(13) . . ?
C28 C22 Cl5 121.6(13) . . ?
C40B C24 H24 121.5 . . ?
C28 C24 C40B 117.0(13) . . ?
C28 C24 H24 121.5 . . ?
C22 C28 C24 120.0(15) . . ?
C22 C28 H28 120.0 . . ?
C24 C28 H28 120.0 . . ?
O1 Cl16 O4 110.2(3) . . ?
O1 Cl16 O5 102.5(4) . . ?
O1 Cl16 O9 112.0(5) . . ?
O1 Cl16 O7 96.3(8) . . ?
O1 Cl16 O8 129.6(10) . . ?
O4 Cl16 O5 105.6(4) . . ?
O4 Cl16 O9 116.4(5) . . ?
O4 Cl16 O7 90.7(10) . . ?
O9 Cl16 O5 109.1(4) . . ?
O8 Cl16 O4 111.6(10) . . ?
O8 Cl16 O7 109.9(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
DyA Fe1A 3.3980(7) . ?
DyA Fe2A 3.4147(6) . ?
DyA O1A 2.331(3) . ?
DyA O2A 2.557(3) . ?
DyA O5A 2.337(3) . ?
DyA O6A 2.560(3) . ?
DyA O10A 2.296(3) . ?
DyA O12A 2.310(3) . ?
DyA O13A 2.288(3) . ?
DyA O14A 2.290(3) . ?
Fe1A O1A 2.036(3) . ?
Fe1A O3A 1.884(3) . ?
Fe1A O9A 2.022(3) . ?
Fe1A O13A 1.965(3) . ?
Fe1A N1A 2.213(4) . ?
Fe1A N2A 2.166(4) . ?
Fe2A O5A 2.048(3) . ?
Fe2A O7A 1.894(3) . ?
Fe2A O11A 2.040(3) . ?
Fe2A O14A 1.946(3) . ?
Fe2A N3A 2.185(4) . ?
Fe2A N4A 2.194(4) . ?
Cl1A C13A 1.736(5) . ?
Cl2A C28A 1.753(6) . ?
Cl3A C43A 1.742(5) . ?
Cl4A C58A 1.737(5) . ?
O1A C1A 1.346(5) . ?
O2A C2A 1.379(5) . ?
O2A C7A 1.448(5) . ?
O3A C16A 1.318(6) . ?
O4A C17A 1.381(7) . ?
O4A C22A 1.435(7) . ?
O5A C31A 1.332(5) . ?
O6A C32A 1.388(5) . ?
O6A C37A 1.437(5) . ?
O7A C46A 1.307(5) . ?
O8A C47A 1.353(6) . ?
O8A C52A 1.443(5) . ?
O9A C61A 1.268(5) . ?
O10A C61A 1.257(5) . ?
O11A C63A 1.257(5) . ?
O12A C63A 1.256(5) . ?
O13A C65A 1.427(6) . ?
O14A C66A 1.410(5) . ?
N1A C9A 1.295(6) . ?
N1A C10A 1.444(5) . ?
N2A C24A 1.293(6) . ?
N2A C25A 1.429(6) . ?
N3A C39A 1.289(6) . ?
N3A C40A 1.440(5) . ?
N4A C54A 1.295(6) . ?
N4A C55A 1.427(5) . ?
C1A C2A 1.403(6) . ?
C1A C6A 1.381(6) . ?
C2A C3A 1.386(6) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.404(7) . ?
C4A C5A 1.375(7) . ?
C4A C8A 1.510(7) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.409(7) . ?
C6A C9A 1.456(6) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.384(7) . ?
C10A C15A 1.384(7) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.386(7) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.394(8) . ?
C13A C14A 1.364(9) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.398(7) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.407(7) . ?
C16A C21A 1.411(7) . ?
C17A C18A 1.378(8) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.386(10) . ?
C19A C20A 1.380(9) . ?
C19A C23A 1.524(8) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.410(7) . ?
C21A C24A 1.426(8) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.392(7) . ?
C25A C30A 1.396(6) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.389(8) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.375(8) . ?
C28A C29A 1.381(8) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.380(7) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.406(6) . ?
C31A C36A 1.406(6) . ?
C32A C33A 1.376(6) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.398(7) . ?
C34A C35A 1.385(7) . ?
C34A C38A 1.508(6) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.415(6) . ?
C36A C39A 1.449(6) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.388(7) . ?
C40A C45A 1.390(7) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.402(7) . ?
C42A H42C 0.9500 . ?
C42A C43A 1.382(9) . ?
C43A C44A 1.373(9) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.395(7) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.428(6) . ?
C46A C51A 1.408(7) . ?
C47A C48A 1.378(7) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.408(7) . ?
C49A C50A 1.372(7) . ?
C49A C53A 1.509(8) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.423(7) . ?
C51A C54A 1.425(6) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.388(7) . ?
C55A C60A 1.389(6) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.387(7) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.378(8) . ?
C58A C59A 1.384(8) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.390(6) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.491(7) . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63A C64A 1.513(7) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
DyB Fe1B 3.4200(7) . ?
DyB Fe2B 3.3902(7) . ?
DyB O1B 2.341(3) . ?
DyB O2B 2.580(3) . ?
DyB O5B 2.334(3) . ?
DyB O6B 2.531(3) . ?
DyB O10B 2.296(3) . ?
DyB O12B 2.305(3) . ?
DyB O13B 2.309(3) . ?
DyB O14B 2.287(3) . ?
Fe1B O1B 2.034(3) . ?
Fe1B O3B 1.899(3) . ?
Fe1B O9B 2.037(3) . ?
Fe1B O13B 1.954(3) . ?
Fe1B N1B 2.182(4) . ?
Fe1B N2B 2.200(4) . ?
Fe2B O5B 1.999(3) . ?
Fe2B O7B 1.875(3) . ?
Fe2B O11B 2.025(3) . ?
Fe2B O14B 1.967(3) . ?
Fe2B N3B 2.217(4) . ?
Fe2B N4B 2.172(4) . ?
Cl2B C28B 1.742(5) . ?
Cl4B C58B 1.757(5) . ?
O1B C1B 1.337(5) . ?
O2B C2B 1.373(6) . ?
O2B C7B 1.442(5) . ?
O3B C16B 1.311(5) . ?
O4B C17B 1.366(6) . ?
O4B C22B 1.447(6) . ?
O5B C31B 1.341(5) . ?
O6B C32B 1.386(5) . ?
O6B C37B 1.436(5) . ?
O7B C46B 1.318(5) . ?
O8B C47B 1.375(6) . ?
O8B C52B 1.431(8) . ?
O9B C61B 1.264(5) . ?
O10B C61B 1.256(5) . ?
O11B C63B 1.266(5) . ?
O12B C63B 1.262(5) . ?
O13B C65B 1.409(5) . ?
O14B C66B 1.417(5) . ?
N1B C9B 1.296(6) . ?
N1B C10B 1.434(6) . ?
N2B C24B 1.298(6) . ?
N2B C25B 1.438(5) . ?
N3B C39B 1.278(6) . ?
N3B C40B 1.442(6) . ?
N4B C54B 1.287(6) . ?
N4B C55B 1.443(6) . ?
C1B C2B 1.411(6) . ?
C1B C6B 1.393(6) . ?
C2B C3B 1.378(7) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.393(8) . ?
C4B C5B 1.378(8) . ?
C4B C8B 1.520(8) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.413(7) . ?
C6B C9B 1.450(7) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.386(7) . ?
C10B C15B 1.386(7) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.400(8) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.365(10) . ?
C13B C14B 1.379(10) . ?
C13B Cl6 1.745(6) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.389(7) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.428(6) . ?
C16B C21B 1.405(7) . ?
C17B C18B 1.370(7) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.372(8) . ?
C19B C20B 1.392(7) . ?
C19B C23B 1.525(8) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.421(7) . ?
C21B C24B 1.427(6) . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.390(6) . ?
C25B C30B 1.388(6) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.395(6) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.381(7) . ?
C28B C29B 1.380(7) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.386(7) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.399(6) . ?
C31B C36B 1.395(6) . ?
C32B C33B 1.380(6) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.402(7) . ?
C34B C35B 1.374(8) . ?
C34B C38B 1.521(8) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.417(7) . ?
C36B C39B 1.456(7) . ?
C37B H37A 0.9800 . ?
C37B H37B 0.9800 . ?
C37B H37C 0.9800 . ?
C38B H38A 0.9800 . ?
C38B H38B 0.9800 . ?
C38B H38C 0.9800 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.389(7) . ?
C40B C15 1.30(2) . ?
C40B C24 1.456(19) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.377(7) . ?
C42B H42B 0.9500 . ?
C42B H42A 0.9500 . ?
C42B C17 1.29(2) . ?
C42B C22 1.489(18) . ?
C46B C47B 1.414(6) . ?
C46B C51B 1.403(6) . ?
C47B C48B 1.381(7) . ?
C48B H48B 0.9500 . ?
C48B C49B 1.398(8) . ?
C49B C50B 1.369(7) . ?
C49B C53B 1.505(7) . ?
C50B H50B 0.9500 . ?
C50B C51B 1.410(7) . ?
C51B C54B 1.443(7) . ?
C52B H52A 0.9800 . ?
C52B H52B 0.9800 . ?
C52B H52C 0.9800 . ?
C53B H53A 0.9800 . ?
C53B H53B 0.9800 . ?
C53B H53C 0.9800 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.388(7) . ?
C55B C60B 1.383(7) . ?
C56B H56B 0.9500 . ?
C56B C57B 1.382(7) . ?
C57B H57B 0.9500 . ?
C57B C58B 1.379(8) . ?
C58B C59B 1.363(8) . ?
C59B H59B 0.9500 . ?
C59B C60B 1.395(7) . ?
C60B H60B 0.9500 . ?
C61B C62B 1.504(6) . ?
C62B H62A 0.9800 . ?
C62B H62B 0.9800 . ?
C62B H62C 0.9800 . ?
C63B C64B 1.490(6) . ?
C64B H64A 0.9800 . ?
C64B H64B 0.9800 . ?
C64B H64C 0.9800 . ?
C65B H65A 0.9800 . ?
C65B H65B 0.9800 . ?
C65B H65C 0.9800 . ?
C66B H66A 0.9800 . ?
C66B H66B 0.9800 . ?
C66B H66C 0.9800 . ?
O100 H10A 0.8701 . ?
O100 H10B 0.8697 . ?
Cl2 O2 1.451(5) . ?
Cl2 O3 1.421(5) . ?
Cl2 O6 1.429(8) . ?
Cl2 O11 1.431(7) . ?
O1 Cl16 1.445(3) . ?
O2 Cl3 1.472(11) . ?
O4 Cl16 1.446(3) . ?
O5 Cl16 1.450(3) . ?
O9 Cl16 1.448(3) . ?
Cl3 O10 1.46(4) . ?
Cl3 O16 1.47(3) . ?
Cl3 O19 1.43(3) . ?
O7 Cl16 1.447(3) . ?
Cl4 C17 1.76(2) . ?
Cl5 C22 1.737(17) . ?
C15 H15 0.9500 . ?
C15 C35 1.43(2) . ?
C17 C35 1.38(2) . ?
C35 H35 0.9500 . ?
C22 C28 1.382(19) . ?
C24 H24 0.9500 . ?
C24 C28 1.384(19) . ?
C28 H28 0.9500 . ?
Cl16 O8 1.446(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
DyA Fe1A O3A C16A 143.9(4) . . . . ?
DyA Fe2A O7A C46A 137.7(4) . . . . ?
DyA O1A C1A C2A -8.9(5) . . . . ?
DyA O1A C1A C6A 171.2(3) . . . . ?
DyA O2A C2A C1A 7.3(5) . . . . ?
DyA O2A C2A C3A -175.1(4) . . . . ?
DyA O5A C31A C32A -12.5(5) . . . . ?
DyA O5A C31A C36A 168.9(3) . . . . ?
DyA O6A C32A C31A 10.9(5) . . . . ?
DyA O6A C32A C33A -170.8(4) . . . . ?
DyA O10A C61A O9A 4.8(7) . . . . ?
DyA O10A C61A C62A -175.8(4) . . . . ?
DyA O12A C63A O11A -11.2(7) . . . . ?
DyA O12A C63A C64A 168.3(3) . . . . ?
Fe1A O1A C1A C2A 148.8(3) . . . . ?
Fe1A O1A C1A C6A -31.1(6) . . . . ?
Fe1A O3A C16A C17A 153.2(4) . . . . ?
Fe1A O3A C16A C21A -24.3(7) . . . . ?
Fe1A O9A C61A O10A -15.9(7) . . . . ?
Fe1A O9A C61A C62A 164.8(4) . . . . ?
Fe1A N1A C9A C6A 8.5(7) . . . . ?
Fe1A N1A C10A C11A -52.9(5) . . . . ?
Fe1A N1A C10A C15A 123.8(5) . . . . ?
Fe1A N2A C24A C21A 9.0(8) . . . . ?
Fe1A N2A C25A C26A 109.9(4) . . . . ?
Fe1A N2A C25A C30A -66.5(5) . . . . ?
Fe2A O5A C31A C32A 151.1(3) . . . . ?
Fe2A O5A C31A C36A -27.5(6) . . . . ?
Fe2A O7A C46A C47A 160.0(3) . . . . ?
Fe2A O7A C46A C51A -20.1(7) . . . . ?
Fe2A O11A C63A O12A -0.9(7) . . . . ?
Fe2A O11A C63A C64A 179.6(3) . . . . ?
Fe2A N3A C39A C36A 11.6(8) . . . . ?
Fe2A N3A C40A C41A 108.8(4) . . . . ?
Fe2A N3A C40A C45A -63.0(5) . . . . ?
Fe2A N4A C54A C51A 9.2(7) . . . . ?
Fe2A N4A C55A C56A 113.8(4) . . . . ?
Fe2A N4A C55A C60A -64.2(5) . . . . ?
Cl1A C13A C14A C15A 176.6(5) . . . . ?
Cl2A C28A C29A C30A -176.9(4) . . . . ?
Cl3A C43A C44A C45A -173.6(4) . . . . ?
Cl4A C58A C59A C60A -175.3(4) . . . . ?
O1A C1A C2A O2A 0.1(6) . . . . ?
O1A C1A C2A C3A -177.7(4) . . . . ?
O1A C1A C6A C5A 177.6(4) . . . . ?
O1A C1A C6A C9A 2.0(7) . . . . ?
O2A C2A C3A C4A -178.0(4) . . . . ?
O3A C16A C17A O4A 0.1(8) . . . . ?
O3A C16A C17A C18A -178.4(5) . . . . ?
O3A C16A C21A C20A -179.6(5) . . . . ?
O3A C16A C21A C24A 1.0(8) . . . . ?
O4A C17A C18A C19A 179.8(6) . . . . ?
O5A C31A C32A O6A -0.3(6) . . . . ?
O5A C31A C32A C33A -178.6(4) . . . . ?
O5A C31A C36A C35A 179.1(4) . . . . ?
O5A C31A C36A C39A 2.9(7) . . . . ?
O6A C32A C33A C34A -178.4(4) . . . . ?
O7A C46A C47A O8A 0.1(6) . . . . ?
O7A C46A C47A C48A -178.8(5) . . . . ?
O7A C46A C51A C50A 178.9(5) . . . . ?
O7A C46A C51A C54A 1.6(8) . . . . ?
O8A C47A C48A C49A 179.1(6) . . . . ?
O9A Fe1A O3A C16A -144.6(4) . . . . ?
O11A Fe2A O7A C46A -146.2(4) . . . . ?
O13A Fe1A O3A C16A 120.6(4) . . . . ?
O14A Fe2A O7A C46A 117.7(4) . . . . ?
N1A Fe1A O3A C16A -56.5(5) . . . . ?
N1A C10A C11A C12A 177.1(4) . . . . ?
N1A C10A C15A C14A -176.1(5) . . . . ?
N2A Fe1A O3A C16A 28.2(4) . . . . ?
N2A C25A C26A C27A -175.5(5) . . . . ?
N2A C25A C30A C29A 175.5(4) . . . . ?
N3A Fe2A O7A C46A -59.3(4) . . . . ?
N3A C40A C41A C42A -169.3(5) . . . . ?
N3A C40A C45A C44A 170.3(4) . . . . ?
N4A Fe2A O7A C46A 23.1(4) . . . . ?
N4A C55A C56A C57A -176.3(5) . . . . ?
N4A C55A C60A C59A 177.5(4) . . . . ?
C1A C2A C3A C4A -0.5(7) . . . . ?
C1A C6A C9A N1A 8.2(8) . . . . ?
C2A C1A C6A C5A -2.3(7) . . . . ?
C2A C1A C6A C9A -177.9(4) . . . . ?
C2A C3A C4A C5A -1.1(8) . . . . ?
C2A C3A C4A C8A 175.3(5) . . . . ?
C3A C4A C5A C6A 1.0(8) . . . . ?
C4A C5A C6A C1A 0.7(7) . . . . ?
C4A C5A C6A C9A 176.6(5) . . . . ?
C5A C6A C9A N1A -167.5(5) . . . . ?
C6A C1A C2A O2A -180.0(4) . . . . ?
C6A C1A C2A C3A 2.2(7) . . . . ?
C7A O2A C2A C1A -173.7(4) . . . . ?
C7A O2A C2A C3A 4.0(7) . . . . ?
C8A C4A C5A C6A -175.4(5) . . . . ?
C9A N1A C10A C11A 138.5(5) . . . . ?
C9A N1A C10A C15A -44.9(6) . . . . ?
C10A N1A C9A C6A 176.3(4) . . . . ?
C10A C11A C12A C13A -1.0(8) . . . . ?
C11A C10A C15A C14A 0.5(9) . . . . ?
C11A C12A C13A Cl1A -175.8(4) . . . . ?
C11A C12A C13A C14A 0.7(10) . . . . ?
C12A C13A C14A C15A 0.2(10) . . . . ?
C13A C14A C15A C10A -0.8(10) . . . . ?
C15A C10A C11A C12A 0.4(8) . . . . ?
C16A C17A C18A C19A -1.9(10) . . . . ?
C16A C21A C24A N2A 4.3(9) . . . . ?
C17A C16A C21A C20A 2.8(8) . . . . ?
C17A C16A C21A C24A -176.6(5) . . . . ?
C17A C18A C19A C20A 2.3(11) . . . . ?
C17A C18A C19A C23A -177.5(7) . . . . ?
C18A C19A C20A C21A -0.2(11) . . . . ?
C19A C20A C21A C16A -2.4(10) . . . . ?
C19A C20A C21A C24A 177.1(6) . . . . ?
C20A C21A C24A N2A -175.1(6) . . . . ?
C21A C16A C17A O4A 177.8(5) . . . . ?
C21A C16A C17A C18A -0.7(9) . . . . ?
C22A O4A C17A C16A -171.5(6) . . . . ?
C22A O4A C17A C18A 7.0(9) . . . . ?
C23A C19A C20A C21A 179.6(7) . . . . ?
C24A N2A C25A C26A -56.9(6) . . . . ?
C24A N2A C25A C30A 126.7(5) . . . . ?
C25A N2A C24A C21A 175.1(5) . . . . ?
C25A C26A C27A C28A -0.3(8) . . . . ?
C26A C25A C30A C29A -0.9(7) . . . . ?
C26A C27A C28A Cl2A 177.0(4) . . . . ?
C26A C27A C28A C29A -0.6(8) . . . . ?
C27A C28A C29A C30A 0.6(8) . . . . ?
C28A C29A C30A C25A 0.1(8) . . . . ?
C30A C25A C26A C27A 1.0(8) . . . . ?
C31A C32A C33A C34A -0.3(7) . . . . ?
C31A C36A C39A N3A 3.9(8) . . . . ?
C32A C31A C36A C35A 0.6(7) . . . . ?
C32A C31A C36A C39A -175.6(4) . . . . ?
C32A C33A C34A C35A 0.0(7) . . . . ?
C32A C33A C34A C38A 179.4(5) . . . . ?
C33A C34A C35A C36A 0.6(8) . . . . ?
C34A C35A C36A C31A -0.9(8) . . . . ?
C34A C35A C36A C39A 175.5(5) . . . . ?
C35A C36A C39A N3A -172.3(5) . . . . ?
C36A C31A C32A O6A 178.3(4) . . . . ?
C36A C31A C32A C33A 0.0(7) . . . . ?
C37A O6A C32A C31A -172.8(4) . . . . ?
C37A O6A C32A C33A 5.4(6) . . . . ?
C38A C34A C35A C36A -178.8(5) . . . . ?
C39A N3A C40A C41A -56.9(7) . . . . ?
C39A N3A C40A C45A 131.3(5) . . . . ?
C40A N3A C39A C36A 174.8(5) . . . . ?
C40A C41A C42A C43A 0.1(8) . . . . ?
C41A C40A C45A C44A -1.4(8) . . . . ?
C41A C42A C43A Cl3A 174.6(4) . . . . ?
C41A C42A C43A C44A -3.5(9) . . . . ?
C42A C43A C44A C45A 4.4(8) . . . . ?
C43A C44A C45A C40A -1.9(8) . . . . ?
C45A C40A C41A C42A 2.3(8) . . . . ?
C46A C47A C48A C49A -2.1(9) . . . . ?
C46A C51A C54A N4A 1.5(9) . . . . ?
C47A C46A C51A C50A -1.3(8) . . . . ?
C47A C46A C51A C54A -178.6(5) . . . . ?
C47A C48A C49A C50A 2.6(10) . . . . ?
C47A C48A C49A C53A 177.3(7) . . . . ?
C48A C49A C50A C51A -2.5(10) . . . . ?
C49A C50A C51A C46A 1.9(10) . . . . ?
C49A C50A C51A C54A 179.4(6) . . . . ?
C50A C51A C54A N4A -175.8(5) . . . . ?
C51A C46A C47A O8A -179.7(4) . . . . ?
C51A C46A C47A C48A 1.4(7) . . . . ?
C52A O8A C47A C46A -175.6(4) . . . . ?
C52A O8A C47A C48A 3.3(8) . . . . ?
C53A C49A C50A C51A -177.0(7) . . . . ?
C54A N4A C55A C56A -55.8(6) . . . . ?
C54A N4A C55A C60A 126.2(5) . . . . ?
C55A N4A C54A C51A 178.3(5) . . . . ?
C55A C56A C57A C58A -0.5(9) . . . . ?
C56A C55A C60A C59A -0.4(7) . . . . ?
C56A C57A C58A Cl4A 176.5(5) . . . . ?
C56A C57A C58A C59A -2.0(9) . . . . ?
C57A C58A C59A C60A 3.2(8) . . . . ?
C58A C59A C60A C55A -2.0(7) . . . . ?
C60A C55A C56A C57A 1.7(8) . . . . ?
DyB Fe1B O3B C16B -141.3(4) . . . . ?
DyB Fe2B O7B C46B -133.3(4) . . . . ?
DyB O1B C1B C2B 14.0(5) . . . . ?
DyB O1B C1B C6B -166.2(3) . . . . ?
DyB O2B C2B C1B -14.1(5) . . . . ?
DyB O2B C2B C3B 167.9(4) . . . . ?
DyB O5B C31B C32B 10.7(6) . . . . ?
DyB O5B C31B C36B -168.4(3) . . . . ?
DyB O6B C32B C31B -12.2(5) . . . . ?
DyB O6B C32B C33B 170.7(4) . . . . ?
DyB O10B C61B O9B -5.8(7) . . . . ?
DyB O10B C61B C62B 173.5(3) . . . . ?
DyB O12B C63B O11B 0.4(7) . . . . ?
DyB O12B C63B C64B -178.2(4) . . . . ?
Fe1B O1B C1B C2B -150.4(3) . . . . ?
Fe1B O1B C1B C6B 29.4(6) . . . . ?
Fe1B O3B C16B C17B -156.5(4) . . . . ?
Fe1B O3B C16B C21B 23.7(7) . . . . ?
Fe1B O9B C61B O10B 7.3(6) . . . . ?
Fe1B O9B C61B C62B -172.1(3) . . . . ?
Fe1B N1B C9B C6B -9.2(7) . . . . ?
Fe1B N1B C10B C11B -110.6(4) . . . . ?
Fe1B N1B C10B C15B 63.1(5) . . . . ?
Fe1B N2B C24B C21B -10.2(7) . . . . ?
Fe1B N2B C25B C26B 62.5(5) . . . . ?
Fe1B N2B C25B C30B -114.3(4) . . . . ?
Fe2B O5B C31B C32B -145.3(3) . . . . ?
Fe2B O5B C31B C36B 35.6(6) . . . . ?
Fe2B O7B C46B C47B -161.5(4) . . . . ?
Fe2B O7B C46B C51B 18.2(7) . . . . ?
Fe2B O11B C63B O12B -3.7(7) . . . . ?
Fe2B O11B C63B C64B 174.9(4) . . . . ?
Fe2B N3B C39B C36B -7.1(7) . . . . ?
Fe2B N3B C40B C41B 53.3(5) . . . . ?
Fe2B N3B C40B C15 -112.9(10) . . . . ?
Fe2B N3B C40B C24 -132.0(8) . . . . ?
Fe2B N4B C54B C51B -8.5(7) . . . . ?
Fe2B N4B C55B C56B -105.7(4) . . . . ?
Fe2B N4B C55B C60B 70.9(5) . . . . ?
Cl2B C28B C29B C30B -176.7(4) . . . . ?
Cl4B C58B C59B C60B 175.9(4) . . . . ?
O1B C1B C2B O2B 1.8(6) . . . . ?
O1B C1B C2B C3B 179.8(5) . . . . ?
O1B C1B C6B C5B 179.6(5) . . . . ?
O1B C1B C6B C9B -4.5(7) . . . . ?
O2B C2B C3B C4B 178.6(5) . . . . ?
O3B C16B C17B O4B -0.4(7) . . . . ?
O3B C16B C17B C18B 177.4(5) . . . . ?
O3B C16B C21B C20B -177.2(5) . . . . ?
O3B C16B C21B C24B -0.6(7) . . . . ?
O4B C17B C18B C19B 177.8(6) . . . . ?
O5B C31B C32B O6B 2.1(6) . . . . ?
O5B C31B C32B C33B 179.3(5) . . . . ?
O5B C31B C36B C35B 179.9(5) . . . . ?
O5B C31B C36B C39B -6.4(8) . . . . ?
O6B C32B C33B C34B 177.3(5) . . . . ?
O7B C46B C47B O8B 1.3(7) . . . . ?
O7B C46B C47B C48B 175.5(5) . . . . ?
O7B C46B C51B C50B -178.3(4) . . . . ?
O7B C46B C51B C54B 0.1(7) . . . . ?
O8B C47B C48B C49B 178.1(5) . . . . ?
O9B Fe1B O3B C16B 142.3(4) . . . . ?
O11B Fe2B O7B C46B 152.8(4) . . . . ?
O13B Fe1B O3B C16B -122.7(4) . . . . ?
O14B Fe2B O7B C46B -114.2(4) . . . . ?
N1B Fe1B O3B C16B 55.4(4) . . . . ?
N1B C10B C11B C12B 171.8(5) . . . . ?
N1B C10B C15B C14B -172.6(5) . . . . ?
N2B Fe1B O3B C16B -27.8(4) . . . . ?
N2B C25B C26B C27B -177.2(4) . . . . ?
N2B C25B C30B C29B 175.6(5) . . . . ?
N3B Fe2B O7B C46B 64.4(4) . . . . ?
N3B C40B C41B C42B -176.8(5) . . . . ?
N3B C40B C15 C35 173.6(13) . . . . ?
N3B C40B C24 C28 177.4(10) . . . . ?
N4B Fe2B O7B C46B -22.0(4) . . . . ?
N4B C55B C56B C57B 176.0(5) . . . . ?
N4B C55B C60B C59B -177.0(4) . . . . ?
C1B C2B C3B C4B 0.8(9) . . . . ?
C1B C6B C9B N1B -4.6(8) . . . . ?
C2B C1B C6B C5B -0.6(7) . . . . ?
C2B C1B C6B C9B 175.3(5) . . . . ?
C2B C3B C4B C5B -0.9(10) . . . . ?
C2B C3B C4B C8B -177.3(7) . . . . ?
C3B C4B C5B C6B 0.3(10) . . . . ?
C4B C5B C6B C1B 0.4(9) . . . . ?
C4B C5B C6B C9B -175.7(6) . . . . ?
C5B C6B C9B N1B 171.3(5) . . . . ?
C6B C1B C2B O2B -178.1(4) . . . . ?
C6B C1B C2B C3B 0.0(7) . . . . ?
C7B O2B C2B C1B 175.4(4) . . . . ?
C7B O2B C2B C3B -2.6(7) . . . . ?
C8B C4B C5B C6B 176.7(7) . . . . ?
C9B N1B C10B C11B 58.0(6) . . . . ?
C9B N1B C10B C15B -128.3(5) . . . . ?
C10B N1B C9B C6B -176.1(5) . . . . ?
C10B C11B C12B C13B 0.2(8) . . . . ?
C11B C10B C15B C14B 1.1(8) . . . . ?
C11B C12B C13B C14B 2.1(9) . . . . ?
C11B C12B C13B Cl6 -176.4(4) . . . . ?
C12B C13B C14B C15B -2.8(10) . . . . ?
C13B C14B C15B C10B 1.1(9) . . . . ?
C15B C10B C11B C12B -1.8(8) . . . . ?
C16B C17B C18B C19B 0.3(9) . . . . ?
C16B C21B C24B N2B -3.5(8) . . . . ?
C17B C16B C21B C20B 3.0(7) . . . . ?
C17B C16B C21B C24B 179.6(5) . . . . ?
C17B C18B C19B C20B 2.1(9) . . . . ?
C17B C18B C19B C23B -177.3(6) . . . . ?
C18B C19B C20B C21B -1.9(9) . . . . ?
C19B C20B C21B C16B -0.7(8) . . . . ?
C19B C20B C21B C24B -177.4(5) . . . . ?
C20B C21B C24B N2B 173.2(5) . . . . ?
C21B C16B C17B O4B 179.3(4) . . . . ?
C21B C16B C17B C18B -2.9(7) . . . . ?
C22B O4B C17B C16B 180.0(5) . . . . ?
C22B O4B C17B C18B 2.4(8) . . . . ?
C23B C19B C20B C21B 177.5(6) . . . . ?
C24B N2B C25B C26B -128.8(5) . . . . ?
C24B N2B C25B C30B 54.4(6) . . . . ?
C25B N2B C24B C21B -178.3(5) . . . . ?
C25B C26B C27B C28B 2.1(7) . . . . ?
C26B C25B C30B C29B -1.2(8) . . . . ?
C26B C27B C28B Cl2B 175.1(4) . . . . ?
C26B C27B C28B C29B -2.2(8) . . . . ?
C27B C28B C29B C30B 0.5(8) . . . . ?
C28B C29B C30B C25B 1.1(8) . . . . ?
C30B C25B C26B C27B -0.5(7) . . . . ?
C31B C32B C33B C34B 0.4(9) . . . . ?
C31B C36B C39B N3B -6.6(8) . . . . ?
C32B C31B C36B C35B 0.7(7) . . . . ?
C32B C31B C36B C39B 174.4(5) . . . . ?
C32B C33B C34B C35B 1.5(10) . . . . ?
C32B C33B C34B C38B -176.3(7) . . . . ?
C33B C34B C35B C36B -2.2(10) . . . . ?
C34B C35B C36B C31B 1.1(9) . . . . ?
C34B C35B C36B C39B -173.0(6) . . . . ?
C35B C36B C39B N3B 167.2(5) . . . . ?
C36B C31B C32B O6B -178.7(4) . . . . ?
C36B C31B C32B C33B -1.5(7) . . . . ?
C37B O6B C32B C31B 172.4(4) . . . . ?
C37B O6B C32B C33B -4.7(7) . . . . ?
C38B C34B C35B C36B 175.5(7) . . . . ?
C39B N3B C40B C41B -136.1(5) . . . . ?
C39B N3B C40B C15 57.6(11) . . . . ?
C39B N3B C40B C24 38.5(9) . . . . ?
C40B N3B C39B C36B -176.7(5) . . . . ?
C40B C41B C42B C17 11.0(13) . . . . ?
C40B C41B C42B C22 -7.9(10) . . . . ?
C40B C15 C35 C17 -5(3) . . . . ?
C40B C24 C28 C22 7(2) . . . . ?
C41B C40B C15 C35 7(2) . . . . ?
C41B C40B C24 C28 -8.1(17) . . . . ?
C41B C42B C17 Cl4 173.9(9) . . . . ?
C41B C42B C17 C35 -9(2) . . . . ?
C41B C42B C22 Cl5 -179.4(8) . . . . ?
C41B C42B C22 C28 7.4(18) . . . . ?
C42B C17 C35 C15 6(3) . . . . ?
C42B C22 C28 C24 -7(2) . . . . ?
C46B C47B C48B C49B 3.7(8) . . . . ?
C46B C51B C54B N4B -2.7(8) . . . . ?
C47B C46B C51B C50B 1.4(7) . . . . ?
C47B C46B C51B C54B 179.7(5) . . . . ?
C47B C48B C49B C50B -0.2(8) . . . . ?
C47B C48B C49B C53B 178.0(6) . . . . ?
C48B C49B C50B C51B -2.8(8) . . . . ?
C49B C50B C51B C46B 2.2(8) . . . . ?
C49B C50B C51B C54B -176.3(5) . . . . ?
C50B C51B C54B N4B 175.7(5) . . . . ?
C51B C46B C47B O8B -178.4(5) . . . . ?
C51B C46B C47B C48B -4.2(7) . . . . ?
C52B O8B C47B C46B -49.4(7) . . . . ?
C52B O8B C47B C48B 136.3(6) . . . . ?
C53B C49B C50B C51B 179.1(5) . . . . ?
C54B N4B C55B C56B 64.6(6) . . . . ?
C54B N4B C55B C60B -118.8(5) . . . . ?
C55B N4B C54B C51B -178.4(5) . . . . ?
C55B C56B C57B C58B 0.2(8) . . . . ?
C56B C55B C60B C59B -0.4(7) . . . . ?
C56B C57B C58B Cl4B -176.9(4) . . . . ?
C56B C57B C58B C59B 1.2(9) . . . . ?
C57B C58B C59B C60B -2.2(9) . . . . ?
C58B C59B C60B C55B 1.8(8) . . . . ?
C60B C55B C56B C57B -0.6(8) . . . . ?
Cl4 C17 C35 C15 -176.7(14) . . . . ?
Cl5 C22 C28 C24 179.9(12) . . . . ?
C15 C40B C41B C42B -9.4(11) . . . . ?
C24 C40B C41B C42B 8.8(11) . . . . ?
Cl6 C13B C14B C15B 175.8(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.91013
2 0.08987
