#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:55:36 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229216 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/65/7046524.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_7046524
loop_
_publ_author_name
'Sun, Juan'
'Yang, Meng'
'Xi, Lu'
'Ma, Yue'
'Li, Licun'
_publ_section_title
;
 Magnetic relaxation in [Ln(hfac)₄]⁻ anions with
 [Cu(hfac)-radical]ₙⁿ⁺ cation chains as counterions.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8142
_journal_page_last               8148
_journal_paper_doi               10.1039/c8dt01651h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C46 H27 Cu Dy F30 N5 O12'
_chemical_formula_sum            'C46 H27 Cu Dy F30 N5 O12'
_chemical_formula_weight         1637.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-21 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.351(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.073(2)
_cell_length_b                   20.108(2)
_cell_length_c                   17.4970(19)
_cell_measurement_reflns_used    14299
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5819.3(11)
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXL
_diffrn_ambient_temperature      113
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58684
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         3.128
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_description       block
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.622
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         13359
_refine_ls_number_restraints     570
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0411
_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)+(0.0763P)²+5.0297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10902
_reflns_number_total             13359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01651h2.cif
_cod_data_source_block           2Dy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046523--7046524.cif.
;
_cod_original_cell_volume        5819.4(11)
_cod_database_code               7046524
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Dy1 Dy 0.31884(2) 0.13810(2) 0.26217(2) 0.02566(7) Uani 1 1 d . U
Cu1 Cu 0.74204(2) 0.20493(2) 0.22626(2) 0.02366(10) Uani 1 1 d . U
O4 O 0.71736(16) 0.14295(13) 0.30151(16) 0.0306(6) Uani 1 1 d . U
O2 O 0.84425(14) 0.15908(12) 0.22867(14) 0.0247(5) Uani 1 1 d . U
O1 O 0.89799(17) -0.03462(12) 0.37467(16) 0.0327(6) Uani 1 1 d . U
F13 F 0.36895(17) 0.36394(12) 0.21935(19) 0.0520(7) Uani 1 1 d . U
F21 F 0.05735(15) -0.00945(13) 0.32038(16) 0.0467(6) Uani 1 1 d . U
F20 F 0.16109(16) 0.00398(13) 0.41710(15) 0.0449(6) Uani 1 1 d . U
N5 N 0.87232(18) 0.00589(14) 0.31864(17) 0.0253(6) Uani 1 1 d . U
N3 N 0.75635(16) 0.26384(14) 0.13835(17) 0.0236(6) Uani 1 1 d . U
F15 F 0.32289(17) 0.34998(13) 0.09503(17) 0.0499(7) Uani 1 1 d . U
N1 N 0.62934(17) 0.23464(15) 0.18763(18) 0.0266(6) Uani 1 1 d . U
O11 O 0.18235(16) 0.16464(13) 0.19562(17) 0.0343(6) Uani 1 1 d . U
N2 N 0.53719(16) 0.28455(14) 0.09575(17) 0.0231(6) Uani 1 1 d . U
O10 O 0.23696(15) 0.07346(12) 0.32282(15) 0.0276(5) Uani 1 1 d . U
C6 C 0.7625(2) 0.35735(19) 0.0238(2) 0.0319(8) Uani 1 1 d . U
H6 H 0.7650 0.3888 -0.0144 0.038 Uiso 1 1 calc R U
C3 C 0.6175(2) 0.27244(17) 0.1239(2) 0.0230(7) Uani 1 1 d . U
O3 O 0.78860(17) 0.27606(13) 0.32120(16) 0.0334(6) Uani 1 1 d . U
C15 C 0.88078(19) 0.07263(16) 0.3213(2) 0.0212(6) Uani 1 1 d . U
F14 F 0.25120(16) 0.40155(11) 0.16151(17) 0.0467(6) Uani 1 1 d . U
O12 O 0.31797(15) 0.23824(12) 0.19497(16) 0.0297(5) Uani 1 1 d . U
N4 N 0.84949(17) 0.09647(14) 0.24850(17) 0.0236(6) Uani 1 1 d . U
F10 F 0.2433(2) 0.32450(16) 0.47587(19) 0.0692(9) Uani 1 1 d . U
O9 O 0.26351(16) 0.05347(13) 0.17255(16) 0.0317(6) Uani 1 1 d . U
O5 O 0.42733(17) 0.20032(14) 0.34183(17) 0.0365(6) Uani 1 1 d . U
O6 O 0.26525(17) 0.20958(13) 0.34315(18) 0.0363(6) Uani 1 1 d . U
F12 F 0.2058(2) 0.35696(14) 0.3562(2) 0.0628(8) Uani 1 1 d . U
O8 O 0.40345(16) 0.05660(14) 0.33299(18) 0.0374(6) Uani 1 1 d . U
C5 C 0.6893(2) 0.34216(18) 0.0405(2) 0.0266(7) Uani 1 1 d . U
H5 H 0.6421 0.3635 0.0138 0.032 Uiso 1 1 calc R U
C12 C 0.9241(2) 0.08443(17) 0.4665(2) 0.0231(7) Uani 1 1 d . U
H12 H 0.9012 0.0432 0.4712 0.028 Uiso 1 1 calc R U
F3 F 0.7218(2) 0.04600(15) 0.41526(19) 0.0623(8) Uani 1 1 d . U
C13 C 0.91894(18) 0.11146(16) 0.39137(19) 0.0190(6) Uani 1 1 d . U
F19 F 0.09244(17) 0.08864(12) 0.36625(18) 0.0519(7) Uani 1 1 d . U
C4 C 0.6873(2) 0.29479(17) 0.0974(2) 0.0228(7) Uani 1 1 d . U
C40 C 0.1967(2) 0.02483(18) 0.1622(2) 0.0308(8) Uani 1 1 d . U
F11 F 0.1539(2) 0.26980(16) 0.3935(2) 0.0754(10) Uani 1 1 d . U
F4 F 0.8499(2) 0.30165(15) 0.51557(18) 0.0698(9) Uani 1 1 d . U
F22 F 0.1325(2) 0.05177(15) 0.03129(17) 0.0657(9) Uani 1 1 d . U
C11 C 0.9629(2) 0.11872(17) 0.5329(2) 0.0243(7) Uani 1 1 d . U
H11 H 0.9660 0.1009 0.5826 0.029 Uiso 1 1 calc R U
C7 C 0.8321(2) 0.32501(19) 0.0649(2) 0.0327(8) Uani 1 1 d . U
H7 H 0.8817 0.3341 0.0543 0.039 Uiso 1 1 calc R U
C2 C 0.4980(2) 0.25311(19) 0.1457(2) 0.0298(8) Uani 1 1 d . U
H2 H 0.4426 0.2531 0.1414 0.036 Uiso 1 1 calc R U
C1 C 0.5546(2) 0.2225(2) 0.2015(2) 0.0310(8) Uani 1 1 d . U
H1 H 0.5451 0.1973 0.2429 0.037 Uiso 1 1 calc R U
C37 C 0.1210(2) 0.03011(19) 0.3496(2) 0.0328(8) Uani 1 1 d . U
F1 F 0.6695(2) 0.11417(19) 0.48077(18) 0.0732(9) Uani 1 1 d . U
F25 F 0.5354(3) -0.0263(2) 0.4252(3) 0.1015(14) Uani 1 1 d . U
C19 C 0.8241(2) -0.01899(19) 0.2394(2) 0.0310(8) Uani 1 1 d . U
C17 C 0.7468(3) 0.0603(2) 0.1291(2) 0.0385(9) Uani 1 1 d . U
H17A H 0.7298 0.0237 0.0936 0.058 Uiso 1 1 calc R U
H17B H 0.7534 0.0992 0.0996 0.058 Uiso 1 1 calc R U
H17C H 0.7067 0.0687 0.1579 0.058 Uiso 1 1 calc R U
C43 C 0.2662(2) 0.28374(18) 0.1778(2) 0.0286(7) Uani 1 1 d . U
C16 C 0.8270(2) 0.04326(19) 0.1868(2) 0.0299(8) Uani 1 1 d . U
C24 C 0.7426(3) 0.2123(2) 0.4158(2) 0.0400(9) Uani 1 1 d . U
H24 H 0.7372 0.2137 0.4674 0.048 Uiso 1 1 calc R U
C34 C 0.4633(3) 0.0075(2) 0.2389(3) 0.0472(11) Uani 1 1 d . U
H34 H 0.4882 -0.0309 0.2272 0.057 Uiso 1 1 calc R U
C8 C 0.8261(2) 0.27908(19) 0.1219(2) 0.0303(8) Uani 1 1 d . U
H8 H 0.8729 0.2579 0.1499 0.036 Uiso 1 1 calc R U
F26 F 0.4178(2) -0.0617(2) 0.4070(3) 0.0999(13) Uani 1 1 d . U
C42 C 0.3017(2) 0.35090(19) 0.1639(3) 0.0356(9) Uani 1 1 d . U
F2 F 0.6052(2) 0.0869(2) 0.3654(2) 0.0811(11) Uani 1 1 d . U
C45 C 0.1477(2) 0.2179(2) 0.1765(3) 0.0348(8) Uani 1 1 d . U
C25 C 0.7782(3) 0.2674(2) 0.3875(2) 0.0363(9) Uani 1 1 d . U
C38 C 0.1756(2) 0.04027(17) 0.2928(2) 0.0267(7) Uani 1 1 d . U
C44 C 0.1834(2) 0.2793(2) 0.1677(3) 0.0356(9) Uani 1 1 d . U
H44 H 0.1513 0.3171 0.1551 0.043 Uiso 1 1 calc R U
C30 C 0.2888(3) 0.26165(19) 0.3796(2) 0.0351(9) Uani 1 1 d . U
C31 C 0.2225(3) 0.3033(2) 0.4021(3) 0.0473(11) Uani 1 1 d . U
C28 C 0.4307(3) 0.2526(2) 0.3810(3) 0.0376(9) Uani 1 1 d . U
C33 C 0.4436(3) 0.0118(2) 0.3101(3) 0.0421(10) Uani 1 1 d . U
C23 C 0.7157(2) 0.1573(2) 0.3723(2) 0.0312(8) Uani 1 1 d . U
C29 C 0.3673(3) 0.2862(2) 0.4009(3) 0.0439(10) Uani 1 1 d . U
H29 H 0.3777 0.3259 0.4289 0.053 Uiso 1 1 calc R U
C14 C 0.95316(19) 0.17377(16) 0.3852(2) 0.0228(7) Uani 1 1 d . U
H14 H 0.9495 0.1922 0.3356 0.027 Uiso 1 1 calc R U
C32 C 0.4728(3) -0.0430(3) 0.3723(4) 0.0561(13) Uani 1 1 d . U
F6 F 0.8519(4) 0.3655(2) 0.4226(3) 0.1362(19) Uani 1 1 d . U
F24 F 0.1039(2) -0.04322(17) 0.07026(19) 0.0773(10) Uani 1 1 d . U
F23 F 0.2183(2) -0.02622(19) 0.04735(19) 0.0760(10) Uani 1 1 d . U
C26 C 0.8084(4) 0.3223(2) 0.4483(3) 0.0550(13) Uani 1 1 d . U
F5 F 0.7528(4) 0.3593(2) 0.4590(3) 0.145(2) Uani 1 1 d . U
C39 C 0.1503(2) 0.01506(17) 0.2164(2) 0.0293(7) Uani 1 1 d . U
H39 H 0.1020 -0.0085 0.2015 0.035 Uiso 1 1 calc R U
C20 C 0.7396(3) -0.0355(2) 0.2505(3) 0.0407(10) Uani 1 1 d . U
H20A H 0.7162 0.0037 0.2669 0.061 Uiso 1 1 calc R U
H20B H 0.7441 -0.0694 0.2899 0.061 Uiso 1 1 calc R U
H20C H 0.7058 -0.0511 0.2014 0.061 Uiso 1 1 calc R U
C21 C 0.8650(3) -0.0806(2) 0.2179(3) 0.0447(10) Uani 1 1 d . U
H21A H 0.8609 -0.1161 0.2534 0.067 Uiso 1 1 calc R U
H21B H 0.9210 -0.0712 0.2218 0.067 Uiso 1 1 calc R U
H21C H 0.8392 -0.0937 0.1649 0.067 Uiso 1 1 calc R U
C22 C 0.6772(3) 0.1009(2) 0.4095(3) 0.0451(10) Uani 1 1 d . U
C41 C 0.1624(3) 0.0012(2) 0.0773(3) 0.0411(10) Uani 1 1 d . U
O7 O 0.41175(16) 0.11228(14) 0.18867(18) 0.0352(6) Uani 1 1 d . U
C10 C 0.99748(18) 0.18003(17) 0.5255(2) 0.0213(6) Uani 1 1 d . U
C9 C 0.9925(2) 0.20819(17) 0.4522(2) 0.0234(7) Uani 1 1 d . U
H9 H 1.0152 0.2497 0.4481 0.028 Uiso 1 1 calc R U
F18 F 0.01687(17) 0.26151(17) 0.1158(2) 0.0761(10) Uani 1 1 d . U
C18 C 0.8954(3) 0.0419(2) 0.1447(2) 0.0387(9) Uani 1 1 d . U
H18A H 0.8869 0.0058 0.1077 0.058 Uiso 1 1 calc R U
H18B H 0.9461 0.0360 0.1828 0.058 Uiso 1 1 calc R U
H18C H 0.8961 0.0831 0.1172 0.058 Uiso 1 1 calc R U
F7 F 0.5636(2) 0.2408(2) 0.4592(3) 0.0958(12) Uani 1 1 d . U
F8 F 0.5190(2) 0.3373(2) 0.4489(3) 0.0989(13) Uani 1 1 d . U
F9 F 0.5521(2) 0.2890(2) 0.3531(2) 0.0970(13) Uani 1 1 d . U
C35 C 0.4475(2) 0.0581(2) 0.1840(3) 0.0406(9) Uani 1 1 d . U
F28 F 0.5082(3) 0.1024(2) 0.0861(3) 0.1146(15) Uani 1 1 d . U
F17 F 0.0263(2) 0.1603(2) 0.1204(3) 0.1062(14) Uani 1 1 d . U
C46 C 0.0554(3) 0.2153(3) 0.1615(3) 0.0517(12) Uani 1 1 d . U
F29 F 0.5231(3) -0.0011(3) 0.1080(3) 0.1175(16) Uani 1 1 d . U
C27 C 0.5164(3) 0.2817(3) 0.4098(3) 0.0536(12) Uani 1 1 d . U
F27 F 0.4880(4) -0.1003(2) 0.3389(3) 0.1214(16) Uani 1 1 d . U
F16 F 0.0335(2) 0.2103(4) 0.2231(3) 0.1452(19) Uani 1 1 d . U
C36 C 0.4752(3) 0.0491(3) 0.1083(4) 0.0567(13) Uani 1 1 d . U
F30 F 0.4122(3) 0.0390(2) 0.0480(2) 0.0919(12) 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O8 Dy1 O12 143.36(9) .
O8 Dy1 O7 73.74(10) .
O12 Dy1 O7 80.47(9) .
O8 Dy1 O10 74.34(9) .
O12 Dy1 O10 140.98(9) .
O7 Dy1 O10 133.49(9) .
O8 Dy1 O9 86.51(10) .
O12 Dy1 O9 109.76(9) .
O7 Dy1 O9 71.75(9) .
O10 Dy1 O9 73.40(9) .
O8 Dy1 O6 113.05(11) .
O12 Dy1 O6 79.71(9) .
O7 Dy1 O6 152.24(10) .
O10 Dy1 O6 72.68(9) .
O9 Dy1 O6 133.76(9) .
O8 Dy1 O5 76.59(10) .
O12 Dy1 O5 75.39(10) .
O7 Dy1 O5 84.44(10) .
O10 Dy1 O5 119.41(9) .
O9 Dy1 O5 153.96(9) .
O6 Dy1 O5 71.87(10) .
O8 Dy1 O11 144.78(9) .
O12 Dy1 O11 71.22(9) .
O7 Dy1 O11 119.62(10) .
O10 Dy1 O11 74.10(9) .
O9 Dy1 O11 69.79(9) .
O6 Dy1 O11 71.34(10) .
O5 Dy1 O11 133.69(9) .
O4 Cu1 O2 91.44(10) .
O4 Cu1 N1 94.02(12) .
O2 Cu1 N1 159.65(12) .
O4 Cu1 N3 172.88(12) .
O2 Cu1 N3 90.99(11) .
N1 Cu1 N3 81.47(12) .
O4 Cu1 O3 90.22(11) .
O2 Cu1 O3 97.86(10) .
N1 Cu1 O3 101.70(12) .
N3 Cu1 O3 96.08(11) .
C23 O4 Cu1 125.0(2) .
N4 O2 Cu1 117.45(19) .
O1 N5 C15 126.9(3) .
O1 N5 C19 120.2(3) .
C15 N5 C19 112.9(3) .
C8 N3 C4 118.9(3) .
C8 N3 Cu1 126.1(2) .
C4 N3 Cu1 114.7(2) .
C3 N1 C1 107.2(3) .
C3 N1 Cu1 113.4(2) .
C1 N1 Cu1 139.0(2) .
C45 O11 Dy1 132.2(3) .
C3 N2 C2 107.0(3) .
C3 N2 C10 128.2(3) 4_565
C2 N2 C10 124.7(3) 4_565
C38 O10 Dy1 129.8(2) .
C5 C6 C7 119.2(3) .
C5 C6 H6 120.4 .
C7 C6 H6 120.4 .
N1 C3 N2 109.8(3) .
N1 C3 C4 118.7(3) .
N2 C3 C4 131.5(3) .
C25 O3 Cu1 120.9(3) .
N4 C15 N5 108.0(3) .
N4 C15 C13 126.5(3) .
N5 C15 C13 125.5(3) .
C43 O12 Dy1 131.7(2) .
O2 N4 C15 125.6(3) .
O2 N4 C16 120.6(3) .
C15 N4 C16 113.5(3) .
C40 O9 Dy1 129.2(2) .
C28 O5 Dy1 133.5(3) .
C30 O6 Dy1 134.4(3) .
C33 O8 Dy1 130.6(3) .
C4 C5 C6 119.1(3) .
C4 C5 H5 120.4 .
C6 C5 H5 120.4 .
C11 C12 C13 120.2(3) .
C11 C12 H12 119.9 .
C13 C12 H12 119.9 .
C14 C13 C12 119.3(3) .
C14 C13 C15 121.4(3) .
C12 C13 C15 119.3(3) .
N3 C4 C5 121.3(3) .
N3 C4 C3 111.1(3) .
C5 C4 C3 127.6(3) .
O9 C40 C39 128.2(4) .
O9 C40 C41 113.5(3) .
C39 C40 C41 118.2(4) .
C12 C11 C10 119.7(3) .
C12 C11 H11 120.2 .
C10 C11 H11 120.2 .
C8 C7 C6 118.8(3) .
C8 C7 H7 120.6 .
C6 C7 H7 120.6 .
C1 C2 N2 107.2(3) .
C1 C2 H2 126.4 .
N2 C2 H2 126.4 .
C2 C1 N1 108.8(3) .
C2 C1 H1 125.6 .
N1 C1 H1 125.6 .
F20 C37 F19 107.0(3) .
F20 C37 F21 107.3(3) .
F19 C37 F21 107.6(3) .
F20 C37 C38 111.7(3) .
F19 C37 C38 109.7(3) .
F21 C37 C38 113.3(3) .
N5 C19 C21 108.6(3) .
N5 C19 C20 105.7(3) .
C21 C19 C20 111.1(3) .
N5 C19 C16 100.7(3) .
C21 C19 C16 115.1(3) .
C20 C19 C16 114.5(3) .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
O12 C43 C44 128.4(3) .
O12 C43 C42 113.5(3) .
C44 C43 C42 118.1(3) .
N4 C16 C18 105.7(3) .
N4 C16 C17 110.1(3) .
C18 C16 C17 110.7(3) .
N4 C16 C19 100.8(3) .
C18 C16 C19 114.2(3) .
C17 C16 C19 114.5(3) .
C23 C24 C25 124.0(4) .
C23 C24 H24 118.0 .
C25 C24 H24 118.0 .
C33 C34 C35 122.5(4) .
C33 C34 H34 118.8 .
C35 C34 H34 118.8 .
N3 C8 C7 122.7(3) .
N3 C8 H8 118.6 .
C7 C8 H8 118.6 .
F14 C42 F13 107.9(3) .
F14 C42 F15 107.5(3) .
F13 C42 F15 106.3(3) .
F14 C42 C43 113.8(3) .
F13 C42 C43 111.3(3) .
F15 C42 C43 109.8(3) .
O11 C45 C44 127.2(4) .
O11 C45 C46 114.9(4) .
C44 C45 C46 117.9(4) .
O3 C25 C24 128.1(4) .
O3 C25 C26 116.8(4) .
C24 C25 C26 115.1(4) .
O10 C38 C39 128.9(3) .
O10 C38 C37 112.4(3) .
C39 C38 C37 118.6(3) .
C43 C44 C45 120.0(4) .
C43 C44 H44 120.0 .
C45 C44 H44 120.0 .
O6 C30 C29 127.3(4) .
O6 C30 C31 115.2(4) .
C29 C30 C31 117.5(4) .
F10 C31 F11 106.9(4) .
F10 C31 F12 107.1(4) .
F11 C31 F12 107.0(4) .
F10 C31 C30 112.9(4) .
F11 C31 C30 112.3(4) .
F12 C31 C30 110.4(4) .
O5 C28 C29 127.9(4) .
O5 C28 C27 114.3(4) .
C29 C28 C27 117.9(4) .
O8 C33 C34 127.7(4) .
O8 C33 C32 113.2(4) .
C34 C33 C32 119.1(4) .
O4 C23 C24 130.0(4) .
O4 C23 C22 111.0(4) .
C24 C23 C22 119.0(4) .
C30 C29 C28 121.2(4) .
C30 C29 H29 119.4 .
C28 C29 H29 119.4 .
C9 C14 C13 120.4(3) .
C9 C14 H14 119.8 .
C13 C14 H14 119.8 .
F25 C32 F26 108.1(5) .
F25 C32 F27 108.9(5) .
F26 C32 F27 101.3(5) .
F25 C32 C33 113.0(4) .
F26 C32 C33 113.2(4) .
F27 C32 C33 111.7(5) .
F5 C26 F4 108.8(5) .
F5 C26 F6 100.0(5) .
F4 C26 F6 107.6(5) .
F5 C26 C25 113.2(5) .
F4 C26 C25 114.7(4) .
F6 C26 C25 111.5(5) .
C40 C39 C38 120.6(3) .
C40 C39 H39 119.7 .
C38 C39 H39 119.7 .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C19 C21 H21A 109.5 .
C19 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C19 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
F2 C22 F1 107.6(4) .
F2 C22 F3 107.6(4) .
F1 C22 F3 106.7(4) .
F2 C22 C23 110.3(4) .
F1 C22 C23 114.0(4) .
F3 C22 C23 110.4(4) .
F22 C41 F23 106.8(4) .
F22 C41 F24 107.1(4) .
F23 C41 F24 106.6(4) .
F22 C41 C40 110.5(3) .
F23 C41 C40 112.1(4) .
F24 C41 C40 113.5(4) .
C35 O7 Dy1 129.3(3) .
C9 C10 C11 121.3(3) .
C9 C10 N2 119.8(3) 4_666
C11 C10 N2 118.9(3) 4_666
C14 C9 C10 119.1(3) .
C14 C9 H9 120.4 .
C10 C9 H9 120.4 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
O7 C35 C34 127.4(4) .
O7 C35 C36 114.7(4) .
C34 C35 C36 118.0(4) .
F16 C46 F18 112.5(5) .
F16 C46 F17 104.5(5) .
F18 C46 F17 101.3(5) .
F16 C46 C45 112.1(5) .
F18 C46 C45 115.1(4) .
F17 C46 C45 110.3(4) .
F9 C27 F8 110.2(5) .
F9 C27 F7 104.3(5) .
F8 C27 F7 104.8(5) .
F9 C27 C28 112.4(4) .
F8 C27 C28 113.7(5) .
F7 C27 C28 110.7(4) .
F29 C36 F28 108.4(5) .
F29 C36 F30 105.3(5) .
F28 C36 F30 102.3(5) .
F29 C36 C35 115.3(5) .
F28 C36 C35 114.1(4) .
F30 C36 C35 110.2(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O8 2.328(3) .
Dy1 O12 2.330(2) .
Dy1 O7 2.335(3) .
Dy1 O10 2.346(2) .
Dy1 O9 2.348(3) .
Dy1 O6 2.357(3) .
Dy1 O5 2.379(3) .
Dy1 O11 2.393(3) .
Cu1 O4 1.934(2) .
Cu1 O2 1.965(2) .
Cu1 N1 1.968(3) .
Cu1 N3 2.004(3) .
Cu1 O3 2.187(3) .
O4 C23 1.279(5) .
O2 N4 1.303(4) .
O1 N5 1.266(4) .
F13 C42 1.333(5) .
F21 C37 1.341(4) .
F20 C37 1.319(5) .
N5 C15 1.349(4) .
N5 C19 1.512(5) .
N3 C8 1.329(4) .
N3 C4 1.368(4) .
F15 C42 1.341(5) .
N1 C3 1.323(4) .
N1 C1 1.378(4) .
O11 C45 1.229(5) .
N2 C3 1.358(4) .
N2 C2 1.379(4) .
N2 C10 1.436(4) 4_565
O10 C38 1.244(4) .
C6 C5 1.387(5) .
C6 C7 1.388(5) .
C6 H6 0.9300 .
C3 C4 1.454(5) .
O3 C25 1.230(5) .
C15 N4 1.341(4) .
C15 C13 1.464(5) .
F14 C42 1.328(5) .
O12 C43 1.256(4) .
N4 C16 1.501(5) .
F10 C31 1.322(6) .
O9 C40 1.251(5) .
O5 C28 1.248(5) .
O6 C30 1.240(5) .
F12 C31 1.333(5) .
O8 C33 1.255(5) .
C5 C4 1.384(5) .
C5 H5 0.9300 .
C12 C11 1.372(5) .
C12 C13 1.405(5) .
C12 H12 0.9300 .
F3 C22 1.330(6) .
C13 C14 1.398(5) .
F19 C37 1.333(4) .
C40 C39 1.392(5) .
C40 C41 1.531(6) .
F11 C31 1.327(6) .
F4 C26 1.283(5) .
F22 C41 1.319(5) .
C11 C10 1.386(5) .
C11 H11 0.9300 .
C7 C8 1.381(5) .
C7 H7 0.9300 .
C2 C1 1.342(5) .
C2 H2 0.9300 .
C1 H1 0.9300 .
C37 C38 1.536(5) .
F1 C22 1.313(5) .
F25 C32 1.274(6) .
C19 C21 1.515(6) .
C19 C20 1.539(6) .
C19 C16 1.562(5) .
C17 C16 1.526(5) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C43 C44 1.383(5) .
C43 C42 1.525(5) .
C16 C18 1.526(6) .
C24 C23 1.355(6) .
C24 C25 1.412(6) .
C24 H24 0.9300 .
C34 C33 1.371(7) .
C34 C35 1.378(7) .
C34 H34 0.9300 .
C8 H8 0.9300 .
F26 C32 1.293(7) .
F2 C22 1.310(5) .
C45 C44 1.401(5) .
C45 C46 1.534(6) .
C25 C26 1.531(6) .
C38 C39 1.394(5) .
C44 H44 0.9300 .
C30 C29 1.390(6) .
C30 C31 1.536(6) .
C28 C29 1.392(6) .
C28 C27 1.541(7) .
C33 C32 1.542(7) .
C23 C22 1.536(6) .
C29 H29 0.9300 .
C14 C9 1.384(5) .
C14 H14 0.9300 .
C32 F27 1.346(7) .
F6 C26 1.295(7) .
F24 C41 1.323(5) .
F23 C41 1.317(5) .
C26 F5 1.256(7) .
C39 H39 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
O7 C35 1.261(5) .
C10 C9 1.385(5) .
C10 N2 1.436(4) 4_666
C9 H9 0.9300 .
F18 C46 1.295(6) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
F7 C27 1.314(7) .
F8 C27 1.305(6) .
F9 C27 1.296(6) .
C35 C36 1.524(7) .
F28 C36 1.315(7) .
F17 C46 1.346(7) .
C46 F16 1.229(7) .
F29 C36 1.300(6) .
C36 F30 1.323(7) .
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_4
C1 N1 C3 N2 -0.6(4) . .
Cu1 N1 C3 N2 173.1(2) . .
C1 N1 C3 C4 177.9(3) . .
Cu1 N1 C3 C4 -8.5(4) . .
C2 N2 C3 N1 0.8(4) . .
C10 N2 C3 N1 -176.2(3) 4_565 .
C2 N2 C3 C4 -177.4(4) . .
C10 N2 C3 C4 5.6(6) 4_565 .
O1 N5 C15 N4 176.3(3) . .
C19 N5 C15 N4 -5.9(4) . .
O1 N5 C15 C13 -2.7(5) . .
C19 N5 C15 C13 175.1(3) . .
Cu1 O2 N4 C15 -94.9(3) . .
Cu1 O2 N4 C16 91.3(3) . .
N5 C15 N4 O2 177.5(3) . .
C13 C15 N4 O2 -3.6(5) . .
N5 C15 N4 C16 -8.4(4) . .
C13 C15 N4 C16 170.6(3) . .
C7 C6 C5 C4 -0.4(6) . .
C11 C12 C13 C14 -0.5(5) . .
C11 C12 C13 C15 177.0(3) . .
N4 C15 C13 C14 -23.8(5) . .
N5 C15 C13 C14 154.9(3) . .
N4 C15 C13 C12 158.7(3) . .
N5 C15 C13 C12 -22.5(5) . .
C8 N3 C4 C5 -1.2(5) . .
Cu1 N3 C4 C5 173.3(3) . .
C8 N3 C4 C3 -179.4(3) . .
Cu1 N3 C4 C3 -5.0(4) . .
C6 C5 C4 N3 1.4(5) . .
C6 C5 C4 C3 179.3(4) . .
N1 C3 C4 N3 9.0(5) . .
N2 C3 C4 N3 -173.0(3) . .
N1 C3 C4 C5 -169.2(4) . .
N2 C3 C4 C5 8.9(6) . .
Dy1 O9 C40 C39 -27.2(6) . .
Dy1 O9 C40 C41 149.9(3) . .
C13 C12 C11 C10 -0.4(5) . .
C5 C6 C7 C8 -0.7(6) . .
C3 N2 C2 C1 -0.7(4) . .
C10 N2 C2 C1 176.4(3) 4_565 .
N2 C2 C1 N1 0.3(5) . .
C3 N1 C1 C2 0.2(4) . .
Cu1 N1 C1 C2 -171.0(3) . .
O1 N5 C19 C21 -44.3(5) . .
C15 N5 C19 C21 137.7(3) . .
O1 N5 C19 C20 74.9(4) . .
C15 N5 C19 C20 -103.1(4) . .
O1 N5 C19 C16 -165.6(3) . .
C15 N5 C19 C16 16.4(4) . .
Dy1 O12 C43 C44 -26.0(6) . .
Dy1 O12 C43 C42 156.6(3) . .
O2 N4 C16 C18 73.3(4) . .
C15 N4 C16 C18 -101.2(3) . .
O2 N4 C16 C17 -46.3(4) . .
C15 N4 C16 C17 139.2(3) . .
O2 N4 C16 C19 -167.6(3) . .
C15 N4 C16 C19 17.9(4) . .
N5 C19 C16 N4 -18.7(3) . .
C21 C19 C16 N4 -135.2(3) . .
C20 C19 C16 N4 94.2(4) . .
N5 C19 C16 C18 94.1(4) . .
C21 C19 C16 C18 -22.4(5) . .
C20 C19 C16 C18 -153.0(3) . .
N5 C19 C16 C17 -136.7(3) . .
C21 C19 C16 C17 106.8(4) . .
C20 C19 C16 C17 -23.8(5) . .
C4 N3 C8 C7 0.0(6) . .
Cu1 N3 C8 C7 -173.7(3) . .
C6 C7 C8 N3 0.9(6) . .
O12 C43 C42 F14 -167.2(3) . .
C44 C43 C42 F14 15.1(6) . .
O12 C43 C42 F13 -45.1(5) . .
C44 C43 C42 F13 137.2(4) . .
O12 C43 C42 F15 72.3(4) . .
C44 C43 C42 F15 -105.3(4) . .
Dy1 O11 C45 C44 20.3(7) . .
Dy1 O11 C45 C46 -159.2(3) . .
Cu1 O3 C25 C24 4.8(6) . .
Cu1 O3 C25 C26 -176.2(3) . .
C23 C24 C25 O3 2.2(7) . .
C23 C24 C25 C26 -176.8(4) . .
Dy1 O10 C38 C39 21.3(5) . .
Dy1 O10 C38 C37 -155.8(2) . .
F20 C37 C38 O10 -54.3(4) . .
F19 C37 C38 O10 64.2(4) . .
F21 C37 C38 O10 -175.6(3) . .
F20 C37 C38 C39 128.3(4) . .
F19 C37 C38 C39 -113.2(4) . .
F21 C37 C38 C39 7.0(5) . .
O12 C43 C44 C45 -0.2(7) . .
C42 C43 C44 C45 177.1(4) . .
O11 C45 C44 C43 2.8(7) . .
C46 C45 C44 C43 -177.7(4) . .
Dy1 O6 C30 C29 -18.6(7) . .
Dy1 O6 C30 C31 160.4(3) . .
O6 C30 C31 F10 134.4(4) . .
C29 C30 C31 F10 -46.4(5) . .
O6 C30 C31 F11 13.5(6) . .
C29 C30 C31 F11 -167.4(4) . .
O6 C30 C31 F12 -105.8(4) . .
C29 C30 C31 F12 73.3(5) . .
Dy1 O5 C28 C29 11.9(7) . .
Dy1 O5 C28 C27 -168.2(3) . .
Dy1 O8 C33 C34 16.2(7) . .
Dy1 O8 C33 C32 -164.2(3) . .
C35 C34 C33 O8 7.2(8) . .
C35 C34 C33 C32 -172.4(4) . .
Cu1 O4 C23 C24 -12.5(6) . .
Cu1 O4 C23 C22 168.2(3) . .
C25 C24 C23 O4 1.4(7) . .
C25 C24 C23 C22 -179.4(4) . .
O6 C30 C29 C28 0.7(7) . .
C31 C30 C29 C28 -178.3(4) . .
O5 C28 C29 C30 2.4(8) . .
C27 C28 C29 C30 -177.5(4) . .
C12 C13 C14 C9 0.7(5) . .
C15 C13 C14 C9 -176.8(3) . .
O8 C33 C32 F25 -79.9(6) . .
C34 C33 C32 F25 99.8(6) . .
O8 C33 C32 F26 43.4(6) . .
C34 C33 C32 F26 -136.9(5) . .
O8 C33 C32 F27 157.0(5) . .
C34 C33 C32 F27 -23.4(7) . .
O3 C25 C26 F5 102.0(6) . .
C24 C25 C26 F5 -78.9(6) . .
O3 C25 C26 F4 -132.3(5) . .
C24 C25 C26 F4 46.8(6) . .
O3 C25 C26 F6 -9.8(7) . .
C24 C25 C26 F6 169.3(5) . .
O9 C40 C39 C38 2.0(6) . .
C41 C40 C39 C38 -174.9(3) . .
O10 C38 C39 C40 1.2(6) . .
C37 C38 C39 C40 178.1(3) . .
O4 C23 C22 F2 -55.2(5) . .
C24 C23 C22 F2 125.4(5) . .
O4 C23 C22 F1 -176.3(4) . .
C24 C23 C22 F1 4.3(6) . .
O4 C23 C22 F3 63.6(5) . .
C24 C23 C22 F3 -115.8(4) . .
O9 C40 C41 F22 -76.2(5) . .
C39 C40 C41 F22 101.1(4) . .
O9 C40 C41 F23 42.7(5) . .
C39 C40 C41 F23 -139.9(4) . .
O9 C40 C41 F24 163.5(4) . .
C39 C40 C41 F24 -19.2(6) . .
C12 C11 C10 C9 1.2(5) . .
C12 C11 C10 N2 179.4(3) . 4_666
C13 C14 C9 C10 0.1(5) . .
C11 C10 C9 C14 -1.0(5) . .
N2 C10 C9 C14 -179.2(3) 4_666 .
Dy1 O7 C35 C34 -24.2(7) . .
Dy1 O7 C35 C36 155.6(3) . .
C33 C34 C35 O7 -2.8(8) . .
C33 C34 C35 C36 177.5(4) . .
O11 C45 C46 F16 73.5(7) . .
C44 C45 C46 F16 -106.0(6) . .
O11 C45 C46 F18 -156.2(5) . .
C44 C45 C46 F18 24.3(7) . .
O11 C45 C46 F17 -42.5(6) . .
C44 C45 C46 F17 138.0(5) . .
O5 C28 C27 F9 52.2(6) . .
C29 C28 C27 F9 -127.8(5) . .
O5 C28 C27 F8 178.3(5) . .
C29 C28 C27 F8 -1.8(7) . .
O5 C28 C27 F7 -63.9(6) . .
C29 C28 C27 F7 116.0(5) . .
O7 C35 C36 F29 169.4(5) . .
C34 C35 C36 F29 -10.8(7) . .
O7 C35 C36 F28 43.0(7) . .
C34 C35 C36 F28 -137.2(5) . .
O7 C35 C36 F30 -71.5(6) . .
C34 C35 C36 F30 108.3(5) . .
