#------------------------------------------------------------------------------
#$Date: 2021-12-13 10:56:27 +0100 (lun 13 de dic de 2021) $
#$Revision: 271359 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/56/1565691.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_1565691
loop_
_publ_author_name
'Li, Hongdao'
'Xie, Jing'
'Xi, Lu'
'Zhai, Lijun'
'Niu, Yulan'
_publ_section_title
;
 Nitronyl nitroxide biradical-supported lanthanide hetero-spin compounds:
 Magnetic relaxation in Dy analogue
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119188
_journal_paper_doi               10.1016/j.ica.2019.119188
_journal_volume                  499
_journal_year                    2020
_chemical_formula_moiety         'C70 H60 Br2 Dy2 F36 N8 O20'
_chemical_formula_sum            'C70 H60 Br2 Dy2 F36 N8 O20'
_chemical_formula_weight         2502.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 120.009(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5787(19)
_cell_length_b                   23.2891(17)
_cell_length_c                   23.7782(17)
_cell_measurement_reflns_used    20351
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     9868.3(15)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            98483
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_min         2.981
_exptl_absorpt_coefficient_mu    2.444
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4887
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.319
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         22569
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1732
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16577
_reflns_number_total             22856
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-499-119188.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565691
_shelx_shelxl_version_number     2014/7
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.21088(2) 0.30864(2) 0.01292(2) 0.03009(9) Uani 1 1 d . . . . .
Br2 Br -0.44110(5) 0.55375(3) -0.11382(6) 0.0689(3) Uani 1 1 d . . . . .
O6 O -0.3075(2) 0.35621(17) 0.02082(18) 0.0289(8) Uani 1 1 d . . . . .
F17 F -0.4392(2) 0.38225(18) 0.0085(2) 0.0458(9) Uani 1 1 d . . . . .
C3 C -0.1716(4) 0.1487(3) 0.0374(4) 0.0519(18) Uani 1 1 d . . . . .
H3 H -0.1531 0.1115 0.0488 0.062 Uiso 1 1 calc R U . . .
O3 O -0.1640(3) 0.3328(2) 0.1240(2) 0.0433(11) Uani 1 1 d . . . . .
O7 O -0.3281(2) 0.27091(17) -0.07134(18) 0.0280(8) Uani 1 1 d . . . . .
F13 F -0.0803(3) 0.4872(2) 0.1052(3) 0.091(2) Uani 1 1 d . . . . .
F11 F -0.0320(3) 0.3661(4) 0.2813(3) 0.114(2) Uani 1 1 d D . . . .
F7 F 0.1006(4) 0.2749(5) 0.1935(3) 0.137(3) Uani 1 1 d . . . . .
F12 F -0.1473(5) 0.3843(5) 0.2286(4) 0.168(4) Uani 1 1 d D U . . .
N2 N -0.5132(3) 0.3147(2) -0.1440(2) 0.0264(10) Uani 1 1 d . . . . .
N1 N -0.4006(2) 0.27790(19) -0.0973(2) 0.0219(9) Uani 1 1 d . . . . .
F8 F 0.0653(4) 0.3152(5) 0.1036(5) 0.149(3) Uani 1 1 d . U . . .
F10 F -0.1113(6) 0.3068(6) 0.2664(5) 0.194(6) Uani 1 1 d D U . . .
C35 C -0.0493(5) 0.3893(5) -0.0354(5) 0.081(3) Uani 1 1 d . U . . .
H35A H -0.0526 0.4210 -0.0111 0.121 Uiso 1 1 calc DR U . . .
H35B H -0.0035 0.3920 -0.0366 0.121 Uiso 1 1 calc R U . . .
H35C H -0.0499 0.3539 -0.0149 0.121 Uiso 1 1 calc R U . . .
F9 F 0.0482(7) 0.2275(6) 0.1121(6) 0.193(5) Uani 1 1 d . U . . .
C6 C 0.0438(6) 0.2760(6) 0.1307(6) 0.092(3) Uani 1 1 d . U . . .
C33 C -0.0820(6) 0.4992(5) -0.0998(7) 0.107(4) Uani 1 1 d . U . . .
H33A H -0.1060 0.5350 -0.1191 0.160 Uiso 1 1 calc R U . . .
H33B H -0.0346 0.4971 -0.0984 0.160 Uiso 1 1 calc R U . . .
H33C H -0.0740 0.4969 -0.0565 0.160 Uiso 1 1 calc DR U . . .
F16 F -0.3632(3) 0.39957(19) 0.1095(2) 0.0521(10) Uani 1 1 d . . . . .
O2 O -0.2229(2) 0.2291(2) 0.0646(2) 0.0382(10) Uani 1 1 d . . . . .
O1 O -0.1876(2) 0.2268(2) -0.0341(2) 0.0367(9) Uani 1 1 d . U . . .
F6 F -0.2767(2) 0.1420(2) 0.1099(2) 0.0566(11) Uani 1 1 d . . . . .
O8 O -0.5657(2) 0.35120(19) -0.1704(2) 0.0343(9) Uani 1 1 d . . . . .
O5 O -0.1812(2) 0.4071(2) 0.0252(2) 0.0389(10) Uani 1 1 d . . . . .
C20 C -0.4074(3) 0.3807(2) -0.1249(2) 0.0247(11) Uani 1 1 d . . . . .
F18 F -0.4034(2) 0.46895(17) 0.0409(2) 0.0532(11) Uani 1 1 d . . . . .
O9 O -0.1930(2) 0.33660(19) -0.0727(2) 0.0374(10) Uani 1 1 d . . . . .
C22 C -0.4390(3) 0.3264(2) -0.1216(2) 0.0233(10) Uani 1 1 d . . . . .
C23 C -0.5273(3) 0.2508(2) -0.1437(3) 0.0288(12) Uani 1 1 d . . . . .
N3 N -0.1845(3) 0.3837(2) -0.0992(3) 0.0370(12) Uani 1 1 d . . . . .
C21 C -0.4373(3) 0.4328(3) -0.1205(3) 0.0323(12) Uani 1 1 d . . . . .
H21 H -0.4813 0.4342 -0.1187 0.039 Uiso 1 1 calc R U . . .
C19 C -0.3423(3) 0.3799(2) -0.1299(2) 0.0257(11) Uani 1 1 d . . . . .
H19 H -0.3240 0.3451 -0.1353 0.031 Uiso 1 1 calc R U . . .
C16 C -0.3999(3) 0.4828(3) -0.1190(3) 0.0379(14) Uani 1 1 d . . . . .
C14 C -0.3124(3) 0.4051(3) 0.0403(3) 0.0303(12) Uani 1 1 d . . . . .
C28 C -0.5537(4) 0.2311(3) -0.2129(3) 0.0344(13) Uani 1 1 d . . . . .
H28A H -0.5969 0.2531 -0.2426 0.052 Uiso 1 1 calc R U . . .
H28B H -0.5666 0.1912 -0.2170 0.052 Uiso 1 1 calc R U . . .
H28C H -0.5142 0.2368 -0.2227 0.052 Uiso 1 1 calc R U . . .
O4 O -0.0823(2) 0.2937(2) 0.0680(2) 0.0478(12) Uani 1 1 d . . . . .
F5 F -0.1656(3) 0.1675(3) 0.1828(2) 0.0766(15) Uani 1 1 d . . . . .
C24 C -0.4470(3) 0.2298(2) -0.0932(3) 0.0277(12) Uani 1 1 d . . . . .
C25 C -0.4231(3) 0.1729(2) -0.1071(3) 0.0306(12) Uani 1 1 d . . . . .
H25A H -0.4271 0.1741 -0.1491 0.046 Uiso 1 1 calc R U . . .
H25B H -0.4550 0.1431 -0.1065 0.046 Uiso 1 1 calc R U . . .
H25C H -0.3721 0.1652 -0.0746 0.046 Uiso 1 1 calc R U . . .
F4 F -0.1833(3) 0.0889(2) 0.1302(3) 0.0748(15) Uani 1 1 d . . . . .
N4 N -0.2062(3) 0.4653(3) -0.1499(3) 0.0474(14) Uani 1 1 d . . . . .
C13 C -0.2633(3) 0.4513(3) 0.0556(3) 0.0355(13) Uani 1 1 d . . . . .
H13 H -0.2724 0.4849 0.0717 0.043 Uiso 1 1 calc R U . . .
C18 C -0.3052(3) 0.4302(3) -0.1268(3) 0.0307(12) Uani 1 1 d . . . . .
C15 C -0.3801(4) 0.4147(3) 0.0491(3) 0.0377(14) Uani 1 1 d . . . . .
C17 C -0.3344(4) 0.4826(3) -0.1218(3) 0.0395(15) Uani 1 1 d . . . . .
H17 H -0.3103 0.5168 -0.1203 0.047 Uiso 1 1 calc R U . . .
C26 C -0.4314(4) 0.2319(3) -0.0232(3) 0.0372(14) Uani 1 1 d . . . . .
H26A H -0.3785 0.2278 0.0062 0.056 Uiso 1 1 calc R U . . .
H26B H -0.4578 0.2012 -0.0163 0.056 Uiso 1 1 calc R U . . .
H26C H -0.4482 0.2680 -0.0156 0.056 Uiso 1 1 calc R U . . .
C7 C -0.0303(5) 0.2952(6) 0.1249(5) 0.084(3) Uani 1 1 d . . . . .
C11 C -0.1500(4) 0.5008(4) 0.0649(5) 0.059(2) Uani 1 1 d . . . . .
C9 C -0.1032(6) 0.3285(5) 0.1747(4) 0.078(3) Uani 1 1 d . . . . .
C29 C -0.2335(4) 0.4262(3) -0.1254(3) 0.0367(14) Uani 1 1 d . . . . .
C5 C -0.2062(4) 0.1450(3) 0.1234(3) 0.0451(16) Uani 1 1 d . . . . .
F15 F -0.1674(3) 0.5425(2) 0.0924(4) 0.098(2) Uani 1 1 d . U . . .
C12 C -0.2016(4) 0.4486(3) 0.0473(3) 0.0387(14) Uani 1 1 d . . . . .
C4 C -0.2007(4) 0.1757(3) 0.0714(3) 0.0462(17) Uani 1 1 d . . . . .
C2 C -0.1692(4) 0.1767(3) -0.0155(4) 0.0475(16) Uani 1 1 d . U . . .
F1 F -0.1243(8) 0.0881(4) -0.0366(5) 0.075(5) Uani 0.51(2) 1 d D U P A 1
O10 O -0.2408(3) 0.5096(2) -0.1809(3) 0.0648(16) Uani 1 1 d . . . . .
C30 C -0.1158(4) 0.3909(3) -0.1042(4) 0.0463(17) Uani 1 1 d . . . . .
C32 C -0.1396(9) 0.4484(6) -0.2066(6) 0.117(4) Uani 1 1 d . U . . .
H32A H -0.1622 0.4834 -0.2294 0.175 Uiso 1 1 calc R U . . .
H32B H -0.1712 0.4165 -0.2300 0.175 Uiso 1 1 calc R U . . .
H32C H -0.0914 0.4437 -0.2030 0.175 Uiso 1 1 calc R U . . .
F14 F -0.1514(5) 0.5212(3) 0.0128(4) 0.139(3) Uani 1 1 d . . . . .
F2 F -0.2069(4) 0.1205(3) -0.1046(4) 0.126(3) Uani 1 1 d D U . . .
C8 C -0.0328(5) 0.3149(6) 0.1790(5) 0.095(4) Uani 1 1 d . . . . .
H8 H 0.0116 0.3194 0.2183 0.113 Uiso 1 1 calc R U . . .
C27 C -0.5864(4) 0.2402(3) -0.1252(4) 0.0443(16) Uani 1 1 d . . . . .
H27A H -0.5707 0.2568 -0.0834 0.066 Uiso 1 1 calc R U . . .
H27B H -0.5933 0.1996 -0.1234 0.066 Uiso 1 1 calc R U . . .
H27C H -0.6329 0.2573 -0.1570 0.066 Uiso 1 1 calc R U . . .
F3 F -0.1225(5) 0.1706(3) -0.0905(4) 0.124(3) Uani 1 1 d D U . . .
C34 C -0.1113(4) 0.3402(4) -0.1431(4) 0.060(2) Uani 1 1 d . . . . .
H34A H -0.0669 0.3437 -0.1464 0.090 Uiso 1 1 calc R U . . .
H34B H -0.1547 0.3402 -0.1858 0.090 Uiso 1 1 calc R U . . .
H34C H -0.1096 0.3049 -0.1215 0.090 Uiso 1 1 calc R U . . .
C31 C -0.1304(4) 0.4509(4) -0.1392(4) 0.057(2) Uani 1 1 d . . . . .
C1 C -0.1445(4) 0.1429(3) -0.0544(4) 0.0625(19) Uani 1 1 d D U . . .
C10 C -0.0965(4) 0.3475(4) 0.2338(4) 0.082(3) Uani 1 1 d D U . . .
Dy2 Dy -0.65956(2) 0.31887(2) -0.42684(2) 0.02632(8) Uani 1 1 d . . . . .
Br1 Br -0.41273(4) 0.55848(3) -0.30273(5) 0.0586(2) Uani 1 1 d . . . . .
F25 F -0.9326(3) 0.3178(3) -0.5040(4) 0.111(3) Uani 1 1 d D U . . .
F36 F -0.6074(3) 0.1501(2) -0.5311(3) 0.0707(14) Uani 1 1 d . . . . .
F34 F -0.7117(4) 0.1804(3) -0.6056(3) 0.0869(18) Uani 1 1 d . . . . .
C50 C -0.6781(6) 0.1583(4) -0.5474(4) 0.064(2) Uani 1 1 d . . . . .
F20 F -0.4959(2) 0.40652(18) -0.51800(19) 0.0459(9) Uani 1 1 d . . . . .
F35 F -0.7044(5) 0.1035(3) -0.5554(4) 0.113(3) Uani 1 1 d . . . . .
F19 F -0.4484(2) 0.46713(16) -0.43978(19) 0.0407(8) Uani 1 1 d . . . . .
F26 F -0.9108(6) 0.2295(3) -0.5281(5) 0.148(4) Uani 1 1 d D U . . .
F21 F -0.4269(2) 0.37665(16) -0.41988(19) 0.0415(9) Uani 1 1 d . . . . .
F27 F -0.9705(4) 0.2920(5) -0.6007(3) 0.135(3) Uani 1 1 d D U . . .
O17 O -0.5434(2) 0.27950(17) -0.34154(19) 0.0294(8) Uani 1 1 d . . . . .
O16 O -0.6876(2) 0.23773(18) -0.3836(2) 0.0338(9) Uani 1 1 d . . . . .
N5 N -0.3565(3) 0.3173(2) -0.2728(2) 0.0285(10) Uani 1 1 d . . . . .
O18 O -0.3013(2) 0.35219(19) -0.2467(2) 0.0366(10) Uani 1 1 d . . . . .
C69 C -0.7808(5) 0.5137(4) -0.2908(5) 0.066(2) Uani 1 1 d . . . . .
H69A H -0.7574 0.5471 -0.2649 0.099 Uiso 1 1 calc R U . . .
H69B H -0.8234 0.5031 -0.2868 0.099 Uiso 1 1 calc R U . . .
H69C H -0.7969 0.5219 -0.3355 0.099 Uiso 1 1 calc R U . . .
C41 C -0.9131(4) 0.2866(4) -0.5406(3) 0.067(2) Uani 1 1 d D U . . .
O11 O -0.5608(2) 0.35978(17) -0.43545(18) 0.0279(8) Uani 1 1 d . . . . .
O15 O -0.6518(3) 0.23928(19) -0.4819(2) 0.0384(10) Uani 1 1 d . . . . .
O19 O -0.6708(2) 0.34971(18) -0.33737(19) 0.0320(9) Uani 1 1 d . . . . .
F24 F -0.6770(2) 0.55612(17) -0.4919(2) 0.0564(11) Uani 1 1 d . . . . .
N6 N -0.4708(3) 0.28379(19) -0.3169(2) 0.0250(9) Uani 1 1 d . . . . .
C57 C -0.4288(3) 0.3312(2) -0.2921(3) 0.0258(11) Uani 1 1 d . . . . .
O13 O -0.7095(2) 0.3457(2) -0.53808(19) 0.0386(10) Uani 1 1 d . . . . .
O14 O -0.7879(2) 0.3085(2) -0.4786(2) 0.0404(11) Uani 1 1 d . . . . .
O12 O -0.6811(2) 0.41847(18) -0.4360(2) 0.0314(9) Uani 1 1 d . . . . .
C55 C -0.4571(3) 0.3876(2) -0.2893(2) 0.0261(11) Uani 1 1 d . . . . .
C51 C -0.4570(4) 0.4898(3) -0.2952(3) 0.0373(14) Uani 1 1 d . . . . .
N8 N -0.6775(3) 0.3976(2) -0.3124(2) 0.0336(11) Uani 1 1 d . . . . .
C53 C -0.5571(3) 0.4418(3) -0.2888(3) 0.0335(13) Uani 1 1 d . . . . .
F22 F -0.6924(3) 0.5352(2) -0.4119(3) 0.0744(15) Uani 1 1 d . . . . .
C56 C -0.4241(3) 0.4382(3) -0.2934(3) 0.0316(12) Uani 1 1 d . . . . .
H56 H -0.3799 0.4370 -0.2949 0.038 Uiso 1 1 calc R U . . .
F23 F -0.7716(2) 0.5073(2) -0.5076(3) 0.0694(15) Uani 1 1 d . . . . .
C54 C -0.5216(3) 0.3898(3) -0.2843(3) 0.0293(12) Uani 1 1 d . . . . .
H54 H -0.5413 0.3561 -0.2779 0.035 Uiso 1 1 calc R U . . .
C37 C -0.5503(3) 0.4092(2) -0.4506(3) 0.0281(12) Uani 1 1 d . . . . .
C58 C -0.4284(3) 0.2341(2) -0.3231(3) 0.0278(12) Uani 1 1 d . . . . .
C36 C -0.4797(3) 0.4154(3) -0.4567(3) 0.0328(13) Uani 1 1 d . . . . .
O20 O -0.6248(3) 0.5325(3) -0.2474(3) 0.0666(17) Uani 1 1 d . . . . .
C52 C -0.5243(4) 0.4935(3) -0.2935(3) 0.0401(15) Uani 1 1 d . . . . .
H52 H -0.5464 0.5289 -0.2955 0.048 Uiso 1 1 calc R U . . .
C39 C -0.6566(3) 0.4586(3) -0.4549(3) 0.0303(12) Uani 1 1 d . . . . .
C38 C -0.5939(3) 0.4586(2) -0.4627(3) 0.0301(12) Uani 1 1 d . . . . .
H38 H -0.5809 0.4920 -0.4762 0.036 Uiso 1 1 calc R U . . .
C59 C -0.3462(3) 0.2534(3) -0.2753(3) 0.0328(13) Uani 1 1 d . . . . .
C64 C -0.6286(4) 0.4414(3) -0.2900(3) 0.0366(14) Uani 1 1 d . . . . .
C63 C -0.4517(4) 0.1787(3) -0.3061(3) 0.0367(14) Uani 1 1 d . . . . .
H63A H -0.4447 0.1814 -0.2632 0.055 Uiso 1 1 calc R U . . .
H63B H -0.4217 0.1479 -0.3077 0.055 Uiso 1 1 calc R U . . .
H63C H -0.5037 0.1714 -0.3366 0.055 Uiso 1 1 calc R U . . .
C62 C -0.4483(4) 0.2343(3) -0.3938(3) 0.0407(15) Uani 1 1 d . . . . .
H62A H -0.5014 0.2288 -0.4210 0.061 Uiso 1 1 calc R U . . .
H62B H -0.4220 0.2038 -0.4011 0.061 Uiso 1 1 calc R U . . .
H62C H -0.4341 0.2704 -0.4039 0.061 Uiso 1 1 calc R U . . .
F33 F -0.7996(3) 0.1193(2) -0.4105(3) 0.0837(17) Uani 1 1 d . . . . .
N7 N -0.6564(3) 0.4836(3) -0.2688(3) 0.0462(14) Uani 1 1 d . . . . .
C61 C -0.3151(4) 0.2329(3) -0.2059(3) 0.0443(16) Uani 1 1 d . . . . .
H61A H -0.2732 0.2564 -0.1772 0.066 Uiso 1 1 calc R U . . .
H61B H -0.2992 0.1937 -0.2024 0.066 Uiso 1 1 calc R U . . .
H61C H -0.3534 0.2356 -0.1942 0.066 Uiso 1 1 calc R U . . .
C40 C -0.6993(4) 0.5153(3) -0.4674(4) 0.0424(15) Uani 1 1 d . . . . .
C44 C -0.7677(6) 0.3409(5) -0.5873(4) 0.080(3) Uani 1 1 d . . . . .
C46 C -0.7463(4) 0.1564(3) -0.3732(4) 0.0434(16) Uani 1 1 d . . . . .
C66 C -0.7476(4) 0.4101(3) -0.3114(3) 0.0427(16) Uani 1 1 d . . . . .
C47 C -0.7162(5) 0.1908(3) -0.4093(4) 0.056(2) Uani 1 1 d . . . . .
C42 C -0.8407(5) 0.3075(4) -0.5350(5) 0.066(2) Uani 1 1 d . . . . .
F28 F -0.7653(7) 0.4237(4) -0.6385(5) 0.194(5) Uani 1 1 d D U . . .
F32 F -0.6924(4) 0.1273(3) -0.3289(4) 0.119(3) Uani 1 1 d . U . . .
C68 C -0.8080(4) 0.4217(5) -0.3828(4) 0.064(3) Uani 1 1 d . . . . .
H68A H -0.7907 0.4511 -0.4004 0.097 Uiso 1 1 calc R U . . .
H68B H -0.8535 0.4340 -0.3846 0.097 Uiso 1 1 calc R U . . .
H68C H -0.8174 0.3871 -0.4076 0.097 Uiso 1 1 calc R U . . .
C49 C -0.6806(5) 0.1890(4) -0.4937(4) 0.0550(19) Uani 1 1 d . . . . .
C67 C -0.7673(5) 0.3577(4) -0.2846(4) 0.059(2) Uani 1 1 d . . . . .
H67A H -0.7789 0.3260 -0.3139 0.088 Uiso 1 1 calc R U . . .
H67B H -0.8101 0.3663 -0.2800 0.088 Uiso 1 1 calc R U . . .
H67C H -0.7255 0.3478 -0.2430 0.088 Uiso 1 1 calc R U . . .
C65 C -0.7251(4) 0.4647(3) -0.2677(3) 0.0463(17) Uani 1 1 d . . . . .
C43 C -0.8400(5) 0.3264(5) -0.5907(5) 0.077(3) Uani 1 1 d . . . . .
H43 H -0.8849 0.3300 -0.6299 0.093 Uiso 1 1 calc R U . . .
F29 F -0.8438(4) 0.3716(5) -0.6963(3) 0.141(4) Uani 1 1 d D . . . .
F31 F -0.7690(5) 0.1854(3) -0.3409(5) 0.130(3) Uani 1 1 d . U . . .
C60 C -0.2903(4) 0.2415(3) -0.2985(4) 0.0514(19) Uani 1 1 d . . . . .
H60A H -0.3079 0.2588 -0.3403 0.077 Uiso 1 1 calc R U . . .
H60B H -0.2855 0.2008 -0.3017 0.077 Uiso 1 1 calc R U . . .
H60C H -0.2423 0.2574 -0.2680 0.077 Uiso 1 1 calc R U . . .
C70 C -0.6984(6) 0.4519(4) -0.1958(4) 0.068(3) Uani 1 1 d . . . . .
H70A H -0.6798 0.4866 -0.1709 0.102 Uiso 1 1 calc R U . . .
H70B H -0.6591 0.4238 -0.1798 0.102 Uiso 1 1 calc R U . . .
H70C H -0.7397 0.4375 -0.1919 0.102 Uiso 1 1 calc R U . . .
C48 C -0.7183(5) 0.1644(4) -0.4649(4) 0.061(2) Uani 1 1 d . . . . .
H48 H -0.7452 0.1306 -0.4817 0.073 Uiso 1 1 calc R U . . .
C45 C -0.7766(4) 0.3645(4) -0.6472(3) 0.074(2) Uani 1 1 d D U . . .
F30 F -0.7183(6) 0.3672(6) -0.6558(6) 0.100(5) Uani 0.541(17) 1 d D U P B 1
F30A F -0.7599(11) 0.3228(7) -0.6790(7) 0.111(6) Uani 0.459(17) 1 d D U P B 2
F1A F -0.0774(8) 0.1166(9) -0.0192(7) 0.099(6) Uani 0.49(2) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Br Br -0.2900 2.4600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1890 4.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
O2 Dy1 O4 88.56(18) . .
O2 Dy1 O9 142.64(15) . .
O4 Dy1 O9 84.34(17) . .
O2 Dy1 O5 143.91(15) . .
O4 Dy1 O5 85.63(17) . .
O9 Dy1 O5 72.07(15) . .
O2 Dy1 O6 90.90(15) . .
O4 Dy1 O6 142.47(15) . .
O9 Dy1 O6 116.36(15) . .
O5 Dy1 O6 73.13(14) . .
O2 Dy1 O1 72.88(15) . .
O4 Dy1 O1 72.80(16) . .
O9 Dy1 O1 69.97(15) . .
O5 Dy1 O1 137.69(16) . .
O6 Dy1 O1 142.03(14) . .
O2 Dy1 O3 71.96(17) . .
O4 Dy1 O3 72.19(16) . .
O9 Dy1 O3 138.43(17) . .
O5 Dy1 O3 72.35(17) . .
O6 Dy1 O3 72.02(14) . .
O1 Dy1 O3 130.20(16) . .
O2 Dy1 O7 79.61(14) . .
O4 Dy1 O7 143.42(16) . .
O9 Dy1 O7 84.56(14) . .
O5 Dy1 O7 123.36(14) . .
O6 Dy1 O7 72.79(13) . .
O1 Dy1 O7 70.65(14) . .
O3 Dy1 O7 133.76(15) . .
C14 O6 Dy1 133.0(4) . .
C4 C3 C2 121.4(7) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C9 O3 Dy1 135.6(5) . .
N1 O7 Dy1 141.3(3) . .
O8 N2 C22 124.5(5) . .
O8 N2 C23 122.9(4) . .
C22 N2 C23 111.9(4) . .
O7 N1 C22 126.8(4) . .
O7 N1 C24 119.1(4) . .
C22 N1 C24 113.6(4) . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
F9 C6 F8 110.9(14) . .
F9 C6 F7 101.6(11) . .
F8 C6 F7 103.6(11) . .
F9 C6 C7 119.0(13) . .
F8 C6 C7 108.5(10) . .
F7 C6 C7 112.1(11) . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C4 O2 Dy1 135.0(4) . .
C2 O1 Dy1 133.4(5) . .
C12 O5 Dy1 132.5(4) . .
C21 C20 C19 119.8(5) . .
C21 C20 C22 122.1(5) . .
C19 C20 C22 118.0(5) . .
N3 O9 Dy1 139.8(4) . .
N1 C22 N2 107.6(5) . .
N1 C22 C20 125.5(5) . .
N2 C22 C20 126.9(5) . .
C27 C23 N2 110.3(5) . .
C27 C23 C28 111.2(5) . .
N2 C23 C28 104.8(4) . .
C27 C23 C24 115.0(5) . .
N2 C23 C24 100.3(4) . .
C28 C23 C24 114.0(5) . .
O9 N3 C29 126.5(5) . .
O9 N3 C30 119.4(6) . .
C29 N3 C30 114.0(6) . .
C16 C21 C20 118.3(6) . .
C16 C21 H21 120.8 . .
C20 C21 H21 120.8 . .
C18 C19 C20 120.7(5) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C17 C16 C21 122.6(6) . .
C17 C16 Br2 119.1(5) . .
C21 C16 Br2 118.3(5) . .
O6 C14 C13 128.0(6) . .
O6 C14 C15 115.6(5) . .
C13 C14 C15 116.3(5) . .
C23 C28 H28A 109.5 . .
C23 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C23 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C7 O4 Dy1 137.1(6) . .
N1 C24 C25 110.7(4) . .
N1 C24 C26 104.6(4) . .
C25 C24 C26 110.6(5) . .
N1 C24 C23 100.3(4) . .
C25 C24 C23 116.3(5) . .
C26 C24 C23 113.2(5) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O10 N4 C29 124.9(6) . .
O10 N4 C31 121.4(6) . .
C29 N4 C31 113.7(6) . .
C12 C13 C14 121.8(6) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C19 C18 C17 119.8(5) . .
C19 C18 C29 118.1(5) . .
C17 C18 C29 122.0(5) . .
F18 C15 F16 106.8(5) . .
F18 C15 F17 107.4(5) . .
F16 C15 F17 106.1(5) . .
F18 C15 C14 114.0(5) . .
F16 C15 C14 110.0(5) . .
F17 C15 C14 112.3(5) . .
C16 C17 C18 118.7(6) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O4 C7 C8 127.6(8) . .
O4 C7 C6 111.6(9) . .
C8 C7 C6 120.7(9) . .
F13 C11 F14 106.2(8) . .
F13 C11 F15 106.6(7) . .
F14 C11 F15 108.6(9) . .
F13 C11 C12 111.4(7) . .
F14 C11 C12 110.2(7) . .
F15 C11 C12 113.5(7) . .
O3 C9 C10 119.6(8) . .
O3 C9 C8 125.6(8) . .
C10 C9 C8 113.9(8) . .
N3 C29 N4 109.0(6) . .
N3 C29 C18 125.4(6) . .
N4 C29 C18 125.5(6) . .
F6 C5 F5 107.9(6) . .
F6 C5 F4 104.4(6) . .
F5 C5 F4 104.6(6) . .
F6 C5 C4 110.9(6) . .
F5 C5 C4 115.1(7) . .
F4 C5 C4 113.2(6) . .
O5 C12 C13 127.7(6) . .
O5 C12 C11 113.1(6) . .
C13 C12 C11 119.2(6) . .
O2 C4 C3 126.2(7) . .
O2 C4 C5 113.3(6) . .
C3 C4 C5 120.5(7) . .
O1 C2 C3 126.9(7) . .
O1 C2 C1 114.7(7) . .
C3 C2 C1 118.4(6) . .
N3 C30 C35 106.9(6) . .
N3 C30 C34 108.0(5) . .
C35 C30 C34 109.8(8) . .
N3 C30 C31 101.8(6) . .
C35 C30 C31 114.8(7) . .
C34 C30 C31 114.7(6) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C7 C8 C9 120.7(8) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C23 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C23 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C30 C34 H34A 109.5 . .
C30 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C30 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C31 N4 104.7(8) . .
C33 C31 C32 112.6(10) . .
N4 C31 C32 105.1(8) . .
C33 C31 C30 116.7(8) . .
N4 C31 C30 101.4(5) . .
C32 C31 C30 114.4(8) . .
F3 C1 F1 121.0(8) . .
F3 C1 F2 95.6(7) . .
F1 C1 F2 85.3(6) . .
F3 C1 F1A 92.7(10) . .
F2 C1 F1A 126.8(10) . .
F3 C1 C2 118.8(6) . .
F1 C1 C2 117.2(7) . .
F2 C1 C2 106.6(6) . .
F1A C1 C2 114.7(8) . .
F12 C10 F11 106.3(8) . .
F12 C10 F10 96.5(10) . .
F11 C10 F10 99.1(7) . .
F12 C10 C9 115.8(7) . .
F11 C10 C9 120.9(9) . .
F10 C10 C9 114.3(9) . .
O14 Dy2 O15 89.92(17) . .
O14 Dy2 O11 143.98(14) . .
O15 Dy2 O11 88.16(14) . .
O14 Dy2 O12 86.61(16) . .
O15 Dy2 O12 143.02(15) . .
O11 Dy2 O12 73.91(13) . .
O14 Dy2 O16 71.54(15) . .
O15 Dy2 O16 72.94(15) . .
O11 Dy2 O16 140.90(14) . .
O12 Dy2 O16 139.05(14) . .
O14 Dy2 O19 84.88(15) . .
O15 Dy2 O19 144.69(14) . .
O11 Dy2 O19 115.75(14) . .
O12 Dy2 O19 71.60(14) . .
O16 Dy2 O19 72.29(14) . .
O14 Dy2 O13 72.11(15) . .
O15 Dy2 O13 72.37(16) . .
O11 Dy2 O13 73.06(14) . .
O12 Dy2 O13 71.54(15) . .
O16 Dy2 O13 128.92(15) . .
O19 Dy2 O13 137.27(15) . .
O14 Dy2 O17 143.06(14) . .
O15 Dy2 O17 81.50(15) . .
O11 Dy2 O17 71.96(13) . .
O12 Dy2 O17 120.97(14) . .
O16 Dy2 O17 71.60(14) . .
O19 Dy2 O17 81.98(14) . .
O13 Dy2 O17 136.54(14) . .
F34 C50 F36 106.9(7) . .
F34 C50 F35 105.0(7) . .
F36 C50 F35 102.1(8) . .
F34 C50 C49 119.5(9) . .
F36 C50 C49 108.9(7) . .
F35 C50 C49 112.9(7) . .
N6 O17 Dy2 141.0(3) . .
C47 O16 Dy2 130.4(5) . .
O18 N5 C57 124.8(5) . .
O18 N5 C59 122.6(5) . .
C57 N5 C59 111.9(5) . .
C65 C69 H69A 109.5 . .
C65 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C65 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
F27 C41 F25 104.7(7) . .
F27 C41 F26 104.1(8) . .
F25 C41 F26 112.2(8) . .
F27 C41 C42 111.7(7) . .
F25 C41 C42 111.8(7) . .
F26 C41 C42 111.8(7) . .
C37 O11 Dy2 132.7(4) . .
C49 O15 Dy2 134.4(5) . .
N8 O19 Dy2 138.6(3) . .
O17 N6 C57 126.8(5) . .
O17 N6 C58 119.2(4) . .
C57 N6 C58 113.5(5) . .
N6 C57 N5 108.0(5) . .
N6 C57 C55 125.4(5) . .
N5 C57 C55 126.5(5) . .
C44 O13 Dy2 136.7(5) . .
C42 O14 Dy2 137.3(5) . .
C39 O12 Dy2 132.8(4) . .
C56 C55 C54 119.6(5) . .
C56 C55 C57 123.0(5) . .
C54 C55 C57 117.3(5) . .
C56 C51 C52 122.0(6) . .
C56 C51 Br1 119.5(5) . .
C52 C51 Br1 118.5(5) . .
O19 N8 C64 127.0(5) . .
O19 N8 C66 120.0(5) . .
C64 N8 C66 112.8(5) . .
C54 C53 C52 119.7(6) . .
C54 C53 C64 118.8(6) . .
C52 C53 C64 121.5(6) . .
C51 C56 C55 119.8(6) . .
C51 C56 H56 120.1 . .
C55 C56 H56 120.1 . .
C53 C54 C55 120.8(6) . .
C53 C54 H54 119.6 . .
C55 C54 H54 119.6 . .
O11 C37 C38 129.0(5) . .
O11 C37 C36 114.7(5) . .
C38 C37 C36 116.4(5) . .
C63 C58 N6 110.8(5) . .
C63 C58 C62 110.9(5) . .
N6 C58 C62 105.0(5) . .
C63 C58 C59 115.4(5) . .
N6 C58 C59 100.2(4) . .
C62 C58 C59 113.6(5) . .
F19 C36 F20 106.8(5) . .
F19 C36 F21 107.5(5) . .
F20 C36 F21 106.7(5) . .
F19 C36 C37 113.1(5) . .
F20 C36 C37 110.8(5) . .
F21 C36 C37 111.7(5) . .
C51 C52 C53 117.8(6) . .
C51 C52 H52 121.1 . .
C53 C52 H52 121.1 . .
O12 C39 C38 128.2(6) . .
O12 C39 C40 114.7(5) . .
C38 C39 C40 117.0(5) . .
C39 C38 C37 121.0(5) . .
C39 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
N5 C59 C61 105.0(5) . .
N5 C59 C60 109.9(5) . .
C61 C59 C60 110.5(6) . .
N5 C59 C58 101.0(4) . .
C61 C59 C58 114.5(5) . .
C60 C59 C58 114.9(5) . .
N8 C64 N7 109.0(6) . .
N8 C64 C53 124.2(6) . .
N7 C64 C53 126.8(6) . .
C58 C63 H63A 109.5 . .
C58 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C58 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C58 C62 H62A 109.5 . .
C58 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C58 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O20 N7 C64 124.5(6) . .
O20 N7 C65 123.4(6) . .
C64 N7 C65 111.9(6) . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
F24 C40 F23 107.4(6) . .
F24 C40 F22 107.4(6) . .
F23 C40 F22 106.8(6) . .
F24 C40 C39 114.7(6) . .
F23 C40 C39 110.3(6) . .
F22 C40 C39 109.9(5) . .
O13 C44 C45 120.1(8) . .
O13 C44 C43 124.2(8) . .
C45 C44 C43 113.6(8) . .
F31 C46 F32 102.3(8) . .
F31 C46 F33 108.5(7) . .
F32 C46 F33 107.0(7) . .
F31 C46 C47 115.9(7) . .
F32 C46 C47 108.5(7) . .
F33 C46 C47 113.7(6) . .
N8 C66 C67 108.4(6) . .
N8 C66 C68 105.7(5) . .
C67 C66 C68 111.3(7) . .
N8 C66 C65 101.8(5) . .
C67 C66 C65 115.3(6) . .
C68 C66 C65 113.4(6) . .
O16 C47 C48 127.9(7) . .
O16 C47 C46 114.5(7) . .
C48 C47 C46 117.4(7) . .
O14 C42 C43 127.0(9) . .
O14 C42 C41 113.3(8) . .
C43 C42 C41 119.6(8) . .
C66 C68 H68A 109.5 . .
C66 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C66 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O15 C49 C48 125.5(8) . .
O15 C49 C50 114.7(7) . .
C48 C49 C50 119.6(8) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
N7 C65 C69 108.8(7) . .
N7 C65 C70 105.1(6) . .
C69 C65 C70 109.5(6) . .
N7 C65 C66 101.4(5) . .
C69 C65 C66 117.1(7) . .
C70 C65 C66 113.9(6) . .
C42 C43 C44 120.1(8) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C65 C70 H70A 109.5 . .
C65 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C65 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C49 C48 C47 120.7(8) . .
C49 C48 H48 119.7 . .
C47 C48 H48 119.7 . .
F29 C45 F30 119.8(8) . .
F29 C45 F30A 92.4(10) . .
F29 C45 F28 91.8(9) . .
F30 C45 F28 83.1(4) . .
F30A C45 F28 135.1(10) . .
F29 C45 C44 119.1(8) . .
F30 C45 C44 119.6(8) . .
F30A C45 C44 109.3(10) . .
F28 C45 C44 107.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.304(5) .
Dy1 O4 2.317(4) .
Dy1 O9 2.335(4) .
Dy1 O5 2.352(5) .
Dy1 O6 2.364(4) .
Dy1 O1 2.377(4) .
Dy1 O3 2.382(4) .
Dy1 O7 2.402(4) .
Br2 C16 1.890(6) .
O6 C14 1.252(7) .
F17 C15 1.345(8) .
C3 C4 1.377(10) .
C3 C2 1.439(11) .
C3 H3 0.9300 .
O3 C9 1.233(10) .
O7 N1 1.309(6) .
F13 C11 1.305(10) .
F11 C10 1.313(7) .
F7 C6 1.359(12) .
F12 C10 1.309(8) .
N2 O8 1.268(6) .
N2 C22 1.369(7) .
N2 C23 1.516(7) .
N1 C22 1.334(7) .
N1 C24 1.506(7) .
F8 C6 1.315(15) .
F10 C10 1.354(9) .
C35 C30 1.521(11) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
F9 C6 1.233(16) .
C6 C7 1.529(14) .
C33 C31 1.484(12) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
F16 C15 1.345(8) .
O2 C4 1.306(9) .
O1 C2 1.237(8) .
F6 C5 1.321(8) .
O5 C12 1.268(8) .
C20 C21 1.389(8) .
C20 C19 1.401(8) .
C20 C22 1.443(7) .
F18 C15 1.330(7) .
O9 N3 1.318(7) .
C23 C27 1.508(8) .
C23 C28 1.522(8) .
C23 C24 1.557(8) .
N3 C29 1.325(9) .
N3 C30 1.487(8) .
C21 C16 1.385(9) .
C21 H21 0.9300 .
C19 C18 1.383(8) .
C19 H19 0.9300 .
C16 C17 1.383(10) .
C14 C13 1.393(9) .
C14 C15 1.526(9) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
O4 C7 1.237(10) .
F5 C5 1.337(9) .
C24 C25 1.508(8) .
C24 C26 1.530(7) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
F4 C5 1.371(8) .
N4 O10 1.262(8) .
N4 C29 1.345(8) .
N4 C31 1.487(10) .
C13 C12 1.381(9) .
C13 H13 0.9300 .
C18 C17 1.391(9) .
C18 C29 1.462(9) .
C17 H17 0.9300 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C7 C8 1.389(14) .
C11 F14 1.315(11) .
C11 F15 1.317(10) .
C11 C12 1.528(10) .
C9 C10 1.411(11) .
C9 C8 1.436(14) .
C5 C4 1.480(10) .
C2 C1 1.484(10) .
F1 C1 1.343(8) .
C30 C34 1.530(11) .
C30 C31 1.577(12) .
C32 C31 1.519(14) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
F2 C1 1.347(8) .
C8 H8 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
F3 C1 1.321(7) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C1 F1A 1.351(9) .
Dy2 O14 2.302(4) .
Dy2 O15 2.321(4) .
Dy2 O11 2.344(4) .
Dy2 O12 2.351(4) .
Dy2 O16 2.356(4) .
Dy2 O19 2.364(4) .
Dy2 O13 2.393(4) .
Dy2 O17 2.412(4) .
Br1 C51 1.893(6) .
F25 C41 1.341(8) .
F36 C50 1.319(11) .
F34 C50 1.305(11) .
C50 F35 1.362(10) .
C50 C49 1.487(11) .
F20 C36 1.338(7) .
F19 C36 1.330(7) .
F26 C41 1.358(8) .
F21 C36 1.344(7) .
F27 C41 1.328(7) .
O17 N6 1.308(6) .
O16 C47 1.246(9) .
N5 O18 1.276(6) .
N5 C57 1.360(7) .
N5 C59 1.508(7) .
C69 C65 1.512(10) .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C41 C42 1.510(12) .
O11 C37 1.257(7) .
O15 C49 1.278(9) .
O19 N8 1.303(6) .
F24 C40 1.311(8) .
N6 C57 1.342(7) .
N6 C58 1.502(7) .
C57 C55 1.451(8) .
O13 C44 1.190(9) .
O14 C42 1.233(10) .
O12 C39 1.248(7) .
C55 C56 1.387(8) .
C55 C54 1.393(8) .
C51 C56 1.369(9) .
C51 C52 1.408(10) .
N8 C64 1.343(8) .
N8 C66 1.483(8) .
C53 C54 1.390(8) .
C53 C52 1.412(9) .
C53 C64 1.457(9) .
F22 C40 1.337(9) .
C56 H56 0.9300 .
F23 C40 1.320(8) .
C54 H54 0.9300 .
C37 C38 1.397(8) .
C37 C36 1.539(8) .
C58 C63 1.500(8) .
C58 C62 1.517(8) .
C58 C59 1.560(8) .
O20 N7 1.282(8) .
C52 H52 0.9300 .
C39 C38 1.391(8) .
C39 C40 1.532(9) .
C38 H38 0.9300 .
C59 C61 1.518(9) .
C59 C60 1.530(9) .
C64 N7 1.355(8) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
F33 C46 1.327(8) .
N7 C65 1.494(10) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C44 C45 1.449(11) .
C44 C43 1.489(14) .
C46 F31 1.275(9) .
C46 F32 1.277(9) .
C46 C47 1.514(10) .
C66 C67 1.523(11) .
C66 C68 1.546(10) .
C66 C65 1.559(11) .
C47 C48 1.438(12) .
C42 C43 1.403(13) .
F28 C45 1.397(8) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C49 C48 1.391(12) .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C65 C70 1.541(10) .
C43 H43 0.9300 .
F29 C45 1.300(7) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C48 H48 0.9300 .
C45 F30 1.315(8) .
C45 F30A 1.376(9) .
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
Dy1 O7 N1 C22 55.1(7) . . . .
Dy1 O7 N1 C24 -116.3(5) . . . .
O7 N1 C22 N2 179.7(4) . . . .
C24 N1 C22 N2 -8.5(6) . . . .
O7 N1 C22 C20 1.6(8) . . . .
C24 N1 C22 C20 173.4(5) . . . .
O8 N2 C22 N1 -179.9(5) . . . .
C23 N2 C22 N1 -9.0(6) . . . .
O8 N2 C22 C20 -1.8(9) . . . .
C23 N2 C22 C20 169.1(5) . . . .
C21 C20 C22 N1 -148.7(5) . . . .
C19 C20 C22 N1 28.4(8) . . . .
C21 C20 C22 N2 33.5(8) . . . .
C19 C20 C22 N2 -149.4(5) . . . .
O8 N2 C23 C27 -46.0(7) . . . .
C22 N2 C23 C27 143.0(5) . . . .
O8 N2 C23 C28 73.8(6) . . . .
C22 N2 C23 C28 -97.2(5) . . . .
O8 N2 C23 C24 -167.7(5) . . . .
C22 N2 C23 C24 21.2(6) . . . .
Dy1 O9 N3 C29 -61.2(9) . . . .
Dy1 O9 N3 C30 122.0(6) . . . .
C19 C20 C21 C16 -2.1(8) . . . .
C22 C20 C21 C16 174.9(5) . . . .
C21 C20 C19 C18 3.6(8) . . . .
C22 C20 C19 C18 -173.5(5) . . . .
C20 C21 C16 C17 0.1(9) . . . .
C20 C21 C16 Br2 179.4(4) . . . .
Dy1 O6 C14 C13 10.4(9) . . . .
Dy1 O6 C14 C15 -168.8(4) . . . .
O7 N1 C24 C25 -43.0(6) . . . .
C22 N1 C24 C25 144.5(5) . . . .
O7 N1 C24 C26 76.2(6) . . . .
C22 N1 C24 C26 -96.4(5) . . . .
O7 N1 C24 C23 -166.4(4) . . . .
C22 N1 C24 C23 21.1(5) . . . .
C27 C23 C24 N1 -141.4(5) . . . .
N2 C23 C24 N1 -23.0(5) . . . .
C28 C23 C24 N1 88.4(5) . . . .
C27 C23 C24 C25 99.3(6) . . . .
N2 C23 C24 C25 -142.4(5) . . . .
C28 C23 C24 C25 -30.9(7) . . . .
C27 C23 C24 C26 -30.4(7) . . . .
N2 C23 C24 C26 87.9(5) . . . .
C28 C23 C24 C26 -160.6(5) . . . .
O6 C14 C13 C12 3.2(10) . . . .
C15 C14 C13 C12 -177.6(6) . . . .
C20 C19 C18 C17 -3.0(8) . . . .
C20 C19 C18 C29 173.7(5) . . . .
O6 C14 C15 F18 -151.3(5) . . . .
C13 C14 C15 F18 29.4(8) . . . .
O6 C14 C15 F16 88.9(6) . . . .
C13 C14 C15 F16 -90.4(7) . . . .
O6 C14 C15 F17 -29.0(8) . . . .
C13 C14 C15 F17 151.7(5) . . . .
C21 C16 C17 C18 0.5(10) . . . .
Br2 C16 C17 C18 -178.8(5) . . . .
C19 C18 C17 C16 1.0(9) . . . .
C29 C18 C17 C16 -175.6(6) . . . .
Dy1 O4 C7 C8 -9(2) . . . .
Dy1 O4 C7 C6 175.4(7) . . . .
F9 C6 C7 O4 -59.0(18) . . . .
F8 C6 C7 O4 69.0(15) . . . .
F7 C6 C7 O4 -177.2(11) . . . .
F9 C6 C7 C8 125.0(16) . . . .
F8 C6 C7 C8 -107.0(15) . . . .
F7 C6 C7 C8 6.8(19) . . . .
Dy1 O3 C9 C10 -179.2(7) . . . .
Dy1 O3 C9 C8 12.6(18) . . . .
O9 N3 C29 N4 -177.2(5) . . . .
C30 N3 C29 N4 -0.2(7) . . . .
O9 N3 C29 C18 3.6(10) . . . .
C30 N3 C29 C18 -179.5(6) . . . .
O10 N4 C29 N3 176.5(7) . . . .
C31 N4 C29 N3 -1.6(8) . . . .
O10 N4 C29 C18 -4.2(11) . . . .
C31 N4 C29 C18 177.6(6) . . . .
C19 C18 C29 N3 -31.6(9) . . . .
C17 C18 C29 N3 145.1(6) . . . .
C19 C18 C29 N4 149.3(6) . . . .
C17 C18 C29 N4 -34.1(10) . . . .
Dy1 O5 C12 C13 -19.0(10) . . . .
Dy1 O5 C12 C11 162.2(5) . . . .
C14 C13 C12 O5 1.2(11) . . . .
C14 C13 C12 C11 179.9(7) . . . .
F13 C11 C12 O5 -54.9(9) . . . .
F14 C11 C12 O5 62.7(10) . . . .
F15 C11 C12 O5 -175.2(7) . . . .
F13 C11 C12 C13 126.2(8) . . . .
F14 C11 C12 C13 -116.2(9) . . . .
F15 C11 C12 C13 5.9(11) . . . .
Dy1 O2 C4 C3 -12.4(11) . . . .
Dy1 O2 C4 C5 165.1(4) . . . .
C2 C3 C4 O2 -5.9(12) . . . .
C2 C3 C4 C5 176.7(7) . . . .
F6 C5 C4 O2 62.6(8) . . . .
F5 C5 C4 O2 -60.2(8) . . . .
F4 C5 C4 O2 179.6(6) . . . .
F6 C5 C4 C3 -119.7(8) . . . .
F5 C5 C4 C3 117.4(8) . . . .
F4 C5 C4 C3 -2.8(10) . . . .
Dy1 O1 C2 C3 14.8(12) . . . .
Dy1 O1 C2 C1 -167.1(5) . . . .
C4 C3 C2 O1 4.3(13) . . . .
C4 C3 C2 C1 -173.8(7) . . . .
O9 N3 C30 C35 -60.3(8) . . . .
C29 N3 C30 C35 122.5(7) . . . .
O9 N3 C30 C34 57.8(8) . . . .
C29 N3 C30 C34 -119.4(7) . . . .
O9 N3 C30 C31 178.9(5) . . . .
C29 N3 C30 C31 1.7(7) . . . .
O4 C7 C8 C9 10(2) . . . .
C6 C7 C8 C9 -174.8(12) . . . .
O3 C9 C8 C7 -12(2) . . . .
C10 C9 C8 C7 179.5(12) . . . .
O10 N4 C31 C33 62.6(10) . . . .
C29 N4 C31 C33 -119.2(8) . . . .
O10 N4 C31 C32 -56.3(10) . . . .
C29 N4 C31 C32 121.9(8) . . . .
O10 N4 C31 C30 -175.7(6) . . . .
C29 N4 C31 C30 2.6(8) . . . .
N3 C30 C31 C33 110.7(8) . . . .
C35 C30 C31 C33 -4.4(11) . . . .
C34 C30 C31 C33 -133.0(8) . . . .
N3 C30 C31 N4 -2.3(7) . . . .
C35 C30 C31 N4 -117.4(7) . . . .
C34 C30 C31 N4 114.0(6) . . . .
N3 C30 C31 C32 -114.8(8) . . . .
C35 C30 C31 C32 130.1(9) . . . .
C34 C30 C31 C32 1.5(10) . . . .
O1 C2 C1 F3 20.0(11) . . . .
C3 C2 C1 F3 -161.7(8) . . . .
O1 C2 C1 F1 -179.6(9) . . . .
C3 C2 C1 F1 -1.3(12) . . . .
O1 C2 C1 F2 -86.3(8) . . . .
C3 C2 C1 F2 92.0(8) . . . .
O1 C2 C1 F1A 128.1(12) . . . .
C3 C2 C1 F1A -53.6(14) . . . .
O3 C9 C10 F12 -20.7(17) . . . .
C8 C9 C10 F12 148.8(12) . . . .
O3 C9 C10 F11 -151.5(11) . . . .
C8 C9 C10 F11 18.0(16) . . . .
O3 C9 C10 F10 90.2(12) . . . .
C8 C9 C10 F10 -100.2(13) . . . .
Dy2 O17 N6 C57 59.0(7) . . . .
Dy2 O17 N6 C58 -112.7(5) . . . .
O17 N6 C57 N5 -179.0(4) . . . .
C58 N6 C57 N5 -7.0(6) . . . .
O17 N6 C57 C55 -1.4(8) . . . .
C58 N6 C57 C55 170.6(5) . . . .
O18 N5 C57 N6 -179.8(5) . . . .
C59 N5 C57 N6 -9.3(6) . . . .
O18 N5 C57 C55 2.7(9) . . . .
C59 N5 C57 C55 173.1(5) . . . .
N6 C57 C55 C56 -148.3(5) . . . .
N5 C57 C55 C56 28.9(8) . . . .
N6 C57 C55 C54 29.7(8) . . . .
N5 C57 C55 C54 -153.2(5) . . . .
Dy2 O19 N8 C64 -61.2(8) . . . .
Dy2 O19 N8 C66 114.0(6) . . . .
C52 C51 C56 C55 -0.5(9) . . . .
Br1 C51 C56 C55 -178.7(4) . . . .
C54 C55 C56 C51 -2.7(8) . . . .
C57 C55 C56 C51 175.2(5) . . . .
C52 C53 C54 C55 -4.8(8) . . . .
C64 C53 C54 C55 173.7(5) . . . .
C56 C55 C54 C53 5.4(8) . . . .
C57 C55 C54 C53 -172.6(5) . . . .
Dy2 O11 C37 C38 5.7(9) . . . .
Dy2 O11 C37 C36 -174.0(3) . . . .
O17 N6 C58 C63 -46.1(6) . . . .
C57 N6 C58 C63 141.2(5) . . . .
O17 N6 C58 C62 73.7(6) . . . .
C57 N6 C58 C62 -99.0(6) . . . .
O17 N6 C58 C59 -168.3(4) . . . .
C57 N6 C58 C59 19.0(6) . . . .
O11 C37 C36 F19 -147.6(5) . . . .
C38 C37 C36 F19 32.6(7) . . . .
O11 C37 C36 F20 92.5(6) . . . .
C38 C37 C36 F20 -87.2(6) . . . .
O11 C37 C36 F21 -26.3(7) . . . .
C38 C37 C36 F21 154.0(5) . . . .
C56 C51 C52 C53 1.0(9) . . . .
Br1 C51 C52 C53 179.2(4) . . . .
C54 C53 C52 C51 1.6(9) . . . .
C64 C53 C52 C51 -176.9(6) . . . .
Dy2 O12 C39 C38 -16.9(9) . . . .
Dy2 O12 C39 C40 166.6(4) . . . .
O12 C39 C38 C37 1.8(10) . . . .
C40 C39 C38 C37 178.2(6) . . . .
O11 C37 C38 C39 4.0(10) . . . .
C36 C37 C38 C39 -176.3(5) . . . .
O18 N5 C59 C61 71.7(7) . . . .
C57 N5 C59 C61 -99.0(6) . . . .
O18 N5 C59 C60 -47.2(7) . . . .
C57 N5 C59 C60 142.1(5) . . . .
O18 N5 C59 C58 -168.9(5) . . . .
C57 N5 C59 C58 20.4(6) . . . .
C63 C58 C59 N5 -140.5(5) . . . .
N6 C58 C59 N5 -21.5(5) . . . .
C62 C58 C59 N5 89.9(5) . . . .
C63 C58 C59 C61 -28.3(7) . . . .
N6 C58 C59 C61 90.7(6) . . . .
C62 C58 C59 C61 -157.9(5) . . . .
C63 C58 C59 C60 101.3(7) . . . .
N6 C58 C59 C60 -139.7(5) . . . .
C62 C58 C59 C60 -28.3(7) . . . .
O19 N8 C64 N7 179.3(5) . . . .
C66 N8 C64 N7 3.8(7) . . . .
O19 N8 C64 C53 -1.3(10) . . . .
C66 N8 C64 C53 -176.7(6) . . . .
C54 C53 C64 N8 -27.7(9) . . . .
C52 C53 C64 N8 150.8(6) . . . .
C54 C53 C64 N7 151.7(6) . . . .
C52 C53 C64 N7 -29.9(10) . . . .
N8 C64 N7 O20 -176.4(6) . . . .
C53 C64 N7 O20 4.2(11) . . . .
N8 C64 N7 C65 8.6(7) . . . .
C53 C64 N7 C65 -170.8(6) . . . .
O12 C39 C40 F24 -175.1(6) . . . .
C38 C39 C40 F24 8.0(9) . . . .
O12 C39 C40 F23 -53.7(8) . . . .
C38 C39 C40 F23 129.4(6) . . . .
O12 C39 C40 F22 63.8(7) . . . .
C38 C39 C40 F22 -113.1(6) . . . .
Dy2 O13 C44 C45 179.2(6) . . . .
Dy2 O13 C44 C43 16.7(18) . . . .
O19 N8 C66 C67 48.7(7) . . . .
C64 N8 C66 C67 -135.5(6) . . . .
O19 N8 C66 C68 -70.7(8) . . . .
C64 N8 C66 C68 105.1(7) . . . .
O19 N8 C66 C65 170.6(5) . . . .
C64 N8 C66 C65 -13.6(7) . . . .
Dy2 O16 C47 C48 22.7(13) . . . .
Dy2 O16 C47 C46 -162.8(4) . . . .
F31 C46 C47 O16 29.2(11) . . . .
F32 C46 C47 O16 -85.2(9) . . . .
F33 C46 C47 O16 155.9(7) . . . .
F31 C46 C47 C48 -155.7(9) . . . .
F32 C46 C47 C48 90.0(9) . . . .
F33 C46 C47 C48 -28.9(11) . . . .
Dy2 O14 C42 C43 -16.3(16) . . . .
Dy2 O14 C42 C41 167.6(5) . . . .
F27 C41 C42 O14 173.1(8) . . . .
F25 C41 C42 O14 56.1(10) . . . .
F26 C41 C42 O14 -70.7(11) . . . .
F27 C41 C42 C43 -3.3(13) . . . .
F25 C41 C42 C43 -120.3(10) . . . .
F26 C41 C42 C43 112.9(10) . . . .
Dy2 O15 C49 C48 -11.7(13) . . . .
Dy2 O15 C49 C50 162.4(6) . . . .
F34 C50 C49 O15 -60.2(11) . . . .
F36 C50 C49 O15 63.0(10) . . . .
F35 C50 C49 O15 175.6(8) . . . .
F34 C50 C49 C48 114.3(10) . . . .
F36 C50 C49 C48 -122.5(9) . . . .
F35 C50 C49 C48 -9.9(13) . . . .
O20 N7 C65 C69 44.6(9) . . . .
C64 N7 C65 C69 -140.3(7) . . . .
O20 N7 C65 C70 -72.6(8) . . . .
C64 N7 C65 C70 102.5(7) . . . .
O20 N7 C65 C66 168.6(6) . . . .
C64 N7 C65 C66 -16.3(7) . . . .
N8 C66 C65 N7 16.6(6) . . . .
C67 C66 C65 N7 133.7(6) . . . .
C68 C66 C65 N7 -96.4(6) . . . .
N8 C66 C65 C69 134.8(7) . . . .
C67 C66 C65 C69 -108.1(8) . . . .
C68 C66 C65 C69 21.8(9) . . . .
N8 C66 C65 C70 -95.7(7) . . . .
C67 C66 C65 C70 21.4(9) . . . .
C68 C66 C65 C70 151.3(7) . . . .
O14 C42 C43 C44 11.1(18) . . . .
C41 C42 C43 C44 -173.1(10) . . . .
O13 C44 C43 C42 -11.4(18) . . . .
C45 C44 C43 C42 -174.9(10) . . . .
O15 C49 C48 C47 -11.5(14) . . . .
C50 C49 C48 C47 174.7(9) . . . .
O16 C47 C48 C49 5.4(15) . . . .
C46 C47 C48 C49 -169.0(8) . . . .
O13 C44 C45 F29 -163.3(11) . . . .
C43 C44 C45 F29 1.0(15) . . . .
O13 C44 C45 F30 30.7(16) . . . .
C43 C44 C45 F30 -165.0(10) . . . .
O13 C44 C45 F30A 92.6(14) . . . .
C43 C44 C45 F30A -103.1(13) . . . .
O13 C44 C45 F28 -61.1(14) . . . .
C43 C44 C45 F28 103.2(10) . . . .
