#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:39:56 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/98/7249843.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_7249843
loop_
_publ_author_name
'Chu, Jiamin'
'Liu, Yi'
'Li, Jing'
'Zhu, Mei'
_publ_section_title
;
 Structure, magnetic properties and fluorescence selectivity of 1D chain
 complexes based on the pyrazolyl nitronyl nitroxide radical
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1583
_journal_page_last               1590
_journal_paper_doi               10.1039/D4CE01113A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C59 H47 Cu Dy F30 N8 O16'
_chemical_formula_sum            'C59 H47 Cu Dy F30 N8 O16'
_chemical_formula_weight         1920.08
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-11-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-26 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                111.440(3)
_cell_angle_beta                 92.035(4)
_cell_angle_gamma                102.735(4)
_cell_formula_units_Z            2
_cell_length_a                   12.0447(7)
_cell_length_b                   16.7040(10)
_cell_length_c                   20.5482(13)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      78.72
_cell_measurement_theta_min      3.79
_cell_volume                     3722.6(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45969
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.329
_exptl_absorpt_coefficient_mu    6.968
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.3117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1432 before and 0.0887 after correction.
The Ratio of minimum to maximum transmission is 0.4132.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.33
_refine_diff_density_max         4.287
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         13021
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.1011
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2526
_refine_ls_wR_factor_ref         0.2738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9895
_reflns_number_total             13021
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01113a2.cif
_cod_data_source_block           cu-dy
_cod_depositor_comments
'Adding full bibliography for 7249842--7249844.cif.'
_cod_database_code               7249843
_shelx_shelxl_version_number     2018/3
_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   0.207
_shelx_estimated_absorpt_t_min   0.107
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C18 \\sim C19-C0
 with sigma of 0.02
 F1-C18 \\sim F39-C0
 with sigma of 0.02
 F2-C18 \\sim F38-C0
 with sigma of 0.02
 C18-F3 \\sim C0-F37
 with sigma of 0.02
 C19-F1 \\sim C19-F39
 with sigma of 0.04
 C19-F2 \\sim C19-F38
 with sigma of 0.04
 C19-F3 \\sim C19-F37
 with sigma of 0.04
 F1-F2 \\sim F39-F38
 with sigma of 0.04
 F1-F3 \\sim F39-F37
 with sigma of 0.04
 F2-F3 \\sim F38-F37
 with sigma of 0.04
 C18-C19 \\sim C19-C0
 with sigma of 0.02
 F38-C0 \\sim F2-C18
 with sigma of 0.02
 F3-C18 \\sim F37-C0
 with sigma of 0.02
 F39-C0 \\sim F1-C18
 with sigma of 0.02
 F3-F1 \\sim F1-F2 \\sim F3-F2
 with sigma of 0.02
 F37-F38 \\sim F37-F39 \\sim F38-F39
 with sigma of 0.02
 F27-C55 \\sim F31-C55
 with sigma of 0.02
 F31-C55 \\sim F27-C55
 with sigma of 0.02
 F26-C55 \\sim F33-C55
 with sigma of 0.02
 F25-C55 \\sim F32-C55
 with sigma of 0.02
 F27-F25 \\sim F27-F26 \\sim F25-F26
 with sigma of 0.02
 F31-F32 \\sim F32-F33 \\sim F31-F33
 with sigma of 0.02
 F4-C22 \\sim F35-C22
 with sigma of 0.02
 F6-C22 \\sim F36-C22
 with sigma of 0.02
 F5-C22 \\sim F34-C22
 with sigma of 0.02
 F34-F35 \\sim F34-F36 \\sim F35-F36
 with sigma of 0.02
 F4-F5 \\sim F4-F6 \\sim F5-F6
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim C18 \\sim F3: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F37 \\sim F39 \\sim C0 \\sim F38: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F27 \\sim F26 \\sim F25: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F32 \\sim F31 \\sim F33: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F5 \\sim F4 \\sim F6: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
F34 \\sim F35 \\sim F36: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F32 \\sim F25: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
F33 \\sim F26: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
F31 \\sim F27: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C18) = Uanis(C0)
4. Others
 Sof(F37)=Sof(F39)=Sof(C0)=Sof(F38)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(C18)=Sof(F3)=FVAR(1)
 Sof(F31)=Sof(F32)=Sof(F33)=1-FVAR(2)
 Sof(F25)=Sof(F26)=Sof(F27)=FVAR(2)
 Sof(F35)=Sof(F36)=Sof(F34)=1-FVAR(3)
 Sof(F5)=Sof(F4)=Sof(F6)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C9(H9), C47(H47), C57(H57), C25(H25), C35(H35), C33(H33), C10(H10),
 C17(H17), C32(H32), C15(H15), C16(H16), C28(H28), C29(H29), C30(H30), C20(H20),
  C52(H52)
5.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C),
 C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C41(H41A,H41B,H41C), C40(H40A,H40B,
 H40C), C43(H43A,H43B,H43C), C1(H1A,H1B,H1C)
;
_platon_squeeze_void_probe_radius 1.20
_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
Dy1 Dy 0.70116(4) 0.25264(3) 0.26670(2) 0.05692(19) Uani 1 1 d . . . . .
Cu1 Cu 0.80924(9) 0.75004(7) 0.22097(6) 0.0571(3) Uani 1 1 d . . . . .
O11 O 0.5140(5) 0.2787(3) 0.2601(3) 0.0627(12) Uani 1 1 d . . . . .
O15 O 0.5713(5) 0.1121(3) 0.2172(3) 0.0611(12) Uani 1 1 d . . . . .
O12 O 0.7077(5) 0.3913(3) 0.3549(3) 0.0619(12) Uani 1 1 d . . . . .
O16 O 0.6111(5) 0.2238(3) 0.3602(3) 0.0607(12) Uani 1 1 d . . . . .
F29 F 0.3533(6) -0.0669(4) 0.2045(4) 0.105(2) Uani 1 1 d . . . . .
O13 O 0.8741(5) 0.3453(4) 0.2615(3) 0.0686(14) Uani 1 1 d . . . . .
O6 O 0.9622(5) 0.7261(4) 0.2395(3) 0.0683(14) Uani 1 1 d . . . . .
O5 O 0.8594(5) 0.7706(4) 0.1334(4) 0.0756(16) Uani 1 1 d . . . . .
O7 O 0.7755(5) 0.6060(4) 0.1389(3) 0.0711(14) Uani 1 1 d . . . . .
O10 O 0.6773(5) 0.2799(4) 0.1648(3) 0.0663(13) Uani 1 1 d . . . . .
O4 O 0.9221(6) 0.8935(4) 0.2738(4) 0.0865(19) Uani 1 1 d . . . . .
O1 O 0.8389(5) 1.2214(4) 0.3310(3) 0.0649(13) Uani 1 1 d . . . . .
O14 O 0.7993(5) 0.1613(4) 0.1866(3) 0.0668(13) Uani 1 1 d . . . . .
F20 F 0.6121(7) 0.5618(4) 0.4711(4) 0.117(2) Uani 1 1 d . . . . .
F22 F 0.3069(6) 0.3223(6) 0.2308(4) 0.114(2) Uani 1 1 d . . . . .
O8 O 0.4851(6) 0.6318(5) 0.3074(4) 0.0890(19) Uani 1 1 d . . . . .
O3 O 0.4983(6) 0.8641(4) 0.3407(4) 0.0850(18) Uani 1 1 d . . . . .
N4 N 0.6418(6) 0.7384(4) 0.1879(4) 0.0648(16) Uani 1 1 d . . . . .
C58 C 0.4895(7) 0.0738(5) 0.2378(4) 0.0593(17) Uani 1 1 d . . . . .
N6 N 0.7120(6) 0.7024(4) 0.3403(4) 0.0658(16) Uani 1 1 d . . . . .
F16 F 1.0206(9) 0.1004(6) 0.0946(6) 0.155(4) Uani 1 1 d . . . . .
N3 N 0.5760(6) 0.7958(4) 0.2154(4) 0.0627(15) Uani 1 1 d . . . . .
N1 N 0.8256(7) 1.1638(5) 0.4751(4) 0.0730(18) Uani 1 1 d . . . . .
F30 F 0.4799(7) -0.0549(5) 0.1386(4) 0.126(3) Uani 1 1 d . . . . .
N2 N 0.8486(6) 1.2145(4) 0.3915(3) 0.0614(15) Uani 1 1 d . . . . .
O2 O 0.7924(7) 1.1122(5) 0.5072(4) 0.096(2) Uani 1 1 d . . . . .
C46 C 0.4649(7) 0.3288(6) 0.3051(5) 0.0640(19) Uani 1 1 d . . . . .
F13 F 1.1298(7) 0.4124(6) 0.1995(6) 0.142(3) Uani 1 1 d . . . . .
C56 C 0.5199(7) 0.1730(6) 0.3595(4) 0.0635(18) Uani 1 1 d . . . . .
C24 C 1.0132(8) 0.6764(6) 0.1964(5) 0.073(2) Uani 1 1 d . . . . .
C13 C 0.6422(7) 1.0042(5) 0.3736(4) 0.0625(18) Uani 1 1 d . . . . .
H13 H 0.619086 1.027004 0.419121 0.075 Uiso 1 1 calc R U . . .
C8 C 0.7319(7) 1.0574(5) 0.3541(4) 0.0627(18) Uani 1 1 d . . . . .
C9 C 0.7632(7) 1.0249(5) 0.2869(4) 0.0626(17) Uani 1 1 d . . . . .
H9 H 0.821043 1.061188 0.272416 0.075 Uiso 1 1 calc R U . . .
C47 C 0.5165(7) 0.4012(6) 0.3647(4) 0.0643(19) Uani 1 1 d . . . . .
H47 H 0.470238 0.435017 0.393790 0.077 Uiso 1 1 calc R U . . .
N7 N 0.4549(7) 0.3281(5) 0.0901(4) 0.0754(18) Uani 1 1 d . . . . .
F19 F 0.7766(8) 0.5608(5) 0.4391(4) 0.132(3) Uani 1 1 d . . . . .
N5 N 0.7771(6) 0.7638(4) 0.3188(3) 0.0632(15) Uani 1 1 d . . . . .
F10 F 1.1958(6) 0.6473(7) 0.1791(5) 0.149(4) Uani 1 1 d . . . . .
C7 C 0.7980(7) 1.1434(5) 0.4054(4) 0.0609(17) Uani 1 1 d . . . . .
C34 C 0.5884(7) 0.4401(5) 0.1983(4) 0.0635(18) Uani 1 1 d . . . . .
F28 F 0.3448(7) 0.0079(5) 0.1417(5) 0.132(3) Uani 1 1 d . . . . .
F24 F 0.2873(6) 0.2218(6) 0.2678(7) 0.161(5) Uani 1 1 d . . . . .
C38 C 0.5454(8) 0.3519(5) 0.1404(4) 0.0646(19) Uani 1 1 d . . . . .
C57 C 0.4540(8) 0.0998(6) 0.3048(4) 0.0663(19) Uani 1 1 d . . . . .
H57 H 0.384382 0.066819 0.312650 0.080 Uiso 1 1 calc R U . . .
N8 N 0.5898(6) 0.2839(4) 0.1274(3) 0.0650(16) Uani 1 1 d . . . . .
C25 C 0.9704(9) 0.6052(7) 0.1336(5) 0.075(2) Uani 1 1 d . . . . .
H25 H 1.021719 0.575408 0.106179 0.090 Uiso 1 1 calc R U . . .
F14 F 0.9978(7) 0.4811(6) 0.2329(7) 0.162(4) Uani 1 1 d . . . . .
C36 C 0.5509(7) 0.5752(5) 0.2758(5) 0.0650(19) Uani 1 1 d . . . . .
C5 C 0.8931(8) 1.2584(6) 0.5126(5) 0.075(2) Uani 1 1 d . . . . .
C48 C 0.6343(8) 0.4265(5) 0.3835(4) 0.0630(19) Uani 1 1 d . . . . .
F25 F 0.544(3) 0.253(2) 0.4867(12) 0.123(4) Uani 0.221(10) 1 d D U P A 1
F15 F 1.0982(8) 0.4550(6) 0.3032(6) 0.159(4) Uani 1 1 d . . . . .
F9 F 0.7040(8) 0.4630(6) 0.0279(6) 0.174(5) Uani 1 1 d . . . . .
C11 C 0.6261(7) 0.8863(5) 0.2616(4) 0.0611(17) Uani 1 1 d . . . . .
C35 C 0.5112(8) 0.4917(6) 0.2269(5) 0.069(2) Uani 1 1 d . . . . .
H35 H 0.431129 0.467934 0.211845 0.082 Uiso 1 1 calc R U . . .
C31 C 0.6711(8) 0.6118(5) 0.2935(4) 0.0640(18) Uani 1 1 d . . . . .
F21 F 0.7122(11) 0.4919(5) 0.5028(4) 0.152(4) Uani 1 1 d . . . . .
F26 F 0.384(2) 0.222(2) 0.4286(17) 0.149(6) Uani 0.221(10) 1 d D U P A 1
C33 C 0.7044(7) 0.4735(5) 0.2193(4) 0.0642(19) Uani 1 1 d . . . . .
H33 H 0.756192 0.437631 0.201554 0.077 Uiso 1 1 calc R U . . .
F18 F 0.9013(12) 0.0277(6) 0.1390(6) 0.184(6) Uani 1 1 d . . . . .
C10 C 0.7096(7) 0.9389(5) 0.2409(4) 0.0650(18) Uani 1 1 d . . . . .
H10 H 0.730893 0.916480 0.194868 0.078 Uiso 1 1 calc R U . . .
F11 F 1.1920(7) 0.7790(7) 0.2333(10) 0.210(7) Uani 1 1 d . . . . .
C42 C 0.5484(9) 0.2137(6) 0.0545(5) 0.075(2) Uani 1 1 d . . . . .
C2 C 0.9388(8) 1.2813(6) 0.4503(5) 0.072(2) Uani 1 1 d . . . . .
F12 F 1.1587(8) 0.6887(9) 0.2812(5) 0.161(4) Uani 1 1 d . . . . .
C17 C 0.5675(8) 0.6631(6) 0.1464(5) 0.076(2) Uani 1 1 d . . . . .
H17 H 0.588455 0.610066 0.119798 0.092 Uiso 1 1 calc R U . . .
C59 C 0.4146(9) -0.0104(6) 0.1790(5) 0.078(2) Uani 1 1 d . . . . .
F23 F 0.2851(6) 0.3524(8) 0.3369(5) 0.166(5) Uani 1 1 d . . . . .
O9 O 0.3918(7) 0.3785(5) 0.0853(4) 0.104(2) Uani 1 1 d . . . . .
C32 C 0.7451(7) 0.5618(5) 0.2676(4) 0.0626(18) Uani 1 1 d . . . . .
H32 H 0.825228 0.586240 0.281994 0.075 Uiso 1 1 calc R U . . .
C19 C 1.0079(9) 0.9214(6) 0.2494(8) 0.095(4) Uani 1 1 d D . . . .
C15 C 0.4643(8) 0.7578(6) 0.1906(5) 0.073(2) Uani 1 1 d . . . . .
H15 H 0.402722 0.785598 0.201530 0.088 Uiso 1 1 calc R U . . .
C21 C 0.9500(9) 0.8150(8) 0.1265(7) 0.092(3) Uani 1 1 d . . . . .
C16 C 0.4560(8) 0.6720(6) 0.1468(5) 0.072(2) Uani 1 1 d . . . . .
H16 H 0.388146 0.627847 0.121969 0.087 Uiso 1 1 calc R U . . .
F27 F 0.444(3) 0.123(2) 0.446(2) 0.180(8) Uani 0.221(10) 1 d D U P A 1
C12 C 0.5881(8) 0.9203(5) 0.3277(5) 0.0669(19) Uani 1 1 d . . . . .
F17 F 0.8464(11) 0.0559(7) 0.0539(5) 0.171(4) Uani 1 1 d . . . . .
C26 C 0.8531(8) 0.5763(6) 0.1095(5) 0.077(2) Uani 1 1 d . . . . .
C28 C 0.8000(9) 0.8396(6) 0.3756(5) 0.075(2) Uani 1 1 d . . . . .
H28 H 0.844341 0.894740 0.376547 0.089 Uiso 1 1 calc R U . . .
C39 C 0.4290(10) 0.2313(6) 0.0440(5) 0.082(3) Uani 1 1 d . . . . .
C51 C 0.9558(8) 0.3344(7) 0.2253(6) 0.078(2) Uani 1 1 d . . . . .
C55 C 0.4759(9) 0.1931(7) 0.4319(5) 0.082(3) Uani 1 1 d D . . . .
F8 F 0.8518(12) 0.4280(6) 0.0397(7) 0.205(6) Uani 1 1 d . . . . .
C23 C 1.1419(9) 0.6979(8) 0.2207(6) 0.087(3) Uani 1 1 d . . . . .
C29 C 0.7515(9) 0.8285(7) 0.4328(5) 0.085(3) Uani 1 1 d . . . . .
H29 H 0.756243 0.872068 0.478864 0.102 Uiso 1 1 calc R U . . .
C30 C 0.6951(10) 0.7402(6) 0.4079(5) 0.082(3) Uani 1 1 d . . . . .
H30 H 0.651524 0.710751 0.433927 0.099 Uiso 1 1 calc R U . . .
C14 C 0.4528(12) 0.8993(8) 0.4044(7) 0.104(4) Uani 1 1 d . . . . .
H14A H 0.408135 0.940229 0.400661 0.155 Uiso 1 1 calc R U . . .
H14B H 0.515618 0.931285 0.443153 0.155 Uiso 1 1 calc R U . . .
H14C H 0.402875 0.850752 0.413674 0.155 Uiso 1 1 calc R U . . .
F5 F 0.897(3) 0.771(4) 0.0042(17) 0.21(4) Uani 0.29(5) 1 d D . P B 1
C54 C 0.9217(13) 0.0912(9) 0.1142(7) 0.106(4) Uani 1 1 d . . . . .
C4 C 0.9823(11) 1.2654(9) 0.5672(6) 0.100(3) Uani 1 1 d . . . . .
H4A H 0.946992 1.236756 0.597982 0.150 Uiso 1 1 calc R U . . .
H4B H 1.018385 1.328193 0.595303 0.150 Uiso 1 1 calc R U . . .
H4C H 1.040563 1.235931 0.544517 0.150 Uiso 1 1 calc R U . . .
F1 F 1.133(4) 1.020(3) 0.3482(18) 0.192(13) Uani 0.276(15) 1 d D U P C 1
F4 F 1.059(4) 0.859(3) 0.052(3) 0.17(3) Uani 0.29(5) 1 d D . P B 1
C45 C 0.3343(9) 0.3052(7) 0.2869(6) 0.082(3) Uani 1 1 d . . . . .
F6 F 1.030(6) 0.725(3) 0.038(2) 0.13(2) Uani 0.29(5) 1 d D . P B 1
C3 C 1.0504(9) 1.2566(7) 0.4316(6) 0.087(3) Uani 1 1 d . . . . .
H3A H 1.048855 1.199473 0.435261 0.130 Uiso 1 1 calc R U . . .
H3B H 1.114552 1.302530 0.464126 0.130 Uiso 1 1 calc R U . . .
H3C H 1.060059 1.251637 0.383212 0.130 Uiso 1 1 calc R U . . .
C49 C 0.6855(10) 0.5098(6) 0.4519(6) 0.084(3) Uani 1 1 d . . . . .
C53 C 0.8936(9) 0.1741(7) 0.1635(5) 0.079(2) Uani 1 1 d . . . . .
C20 C 1.0277(10) 0.8868(8) 0.1797(8) 0.097(3) Uani 1 1 d . . . . .
H20 H 1.097533 0.913034 0.167096 0.117 Uiso 1 1 calc R U . . .
F7 F 0.8482(15) 0.5112(8) -0.0124(5) 0.218(7) Uani 1 1 d . . . . .
F2 F 1.176(2) 1.0294(17) 0.2534(19) 0.138(10) Uani 0.276(15) 1 d D U P C 1
C6 C 0.8060(10) 1.3095(7) 0.5470(6) 0.094(3) Uani 1 1 d . . . . .
H6A H 0.760393 1.318617 0.511088 0.141 Uiso 1 1 calc R U . . .
H6B H 0.846589 1.367292 0.582959 0.141 Uiso 1 1 calc R U . . .
H6C H 0.755167 1.275457 0.569147 0.141 Uiso 1 1 calc R U . . .
C37 C 0.3653(9) 0.5951(9) 0.2926(8) 0.103(4) Uani 1 1 d . . . . .
H37A H 0.342813 0.569448 0.241491 0.155 Uiso 1 1 calc R U . . .
H37B H 0.325745 0.641704 0.314587 0.155 Uiso 1 1 calc R U . . .
H37C H 0.344325 0.548484 0.311491 0.155 Uiso 1 1 calc R U . . .
C44 C 0.6355(9) 0.2372(7) 0.0074(5) 0.083(3) Uani 1 1 d . . . . .
H44A H 0.614326 0.192725 -0.040866 0.124 Uiso 1 1 calc R U . . .
H44B H 0.712323 0.238046 0.025455 0.124 Uiso 1 1 calc R U . . .
H44C H 0.635439 0.295947 0.007483 0.124 Uiso 1 1 calc R U . . .
C41 C 0.3869(11) 0.2177(9) -0.0316(6) 0.099(3) Uani 1 1 d . . . . .
H41A H 0.444847 0.253753 -0.048695 0.149 Uiso 1 1 calc R U . . .
H41B H 0.314899 0.235761 -0.032136 0.149 Uiso 1 1 calc R U . . .
H41C H 0.374021 0.154839 -0.062213 0.149 Uiso 1 1 calc R U . . .
C22 C 0.9809(13) 0.7930(11) 0.0527(8) 0.116(5) Uani 1 1 d D . . . .
C40 C 0.3338(11) 0.1827(8) 0.0736(6) 0.104(4) Uani 1 1 d . . . . .
H40A H 0.307845 0.120221 0.041459 0.156 Uiso 1 1 calc R U . . .
H40B H 0.269156 0.210421 0.078292 0.156 Uiso 1 1 calc R U . . .
H40C H 0.363298 0.186372 0.119897 0.156 Uiso 1 1 calc R U . . .
C43 C 0.5444(12) 0.1231(6) 0.0537(6) 0.095(3) Uani 1 1 d . . . . .
H43A H 0.494706 0.111744 0.087785 0.143 Uiso 1 1 calc R U . . .
H43B H 0.622033 0.119864 0.066495 0.143 Uiso 1 1 calc R U . . .
H43C H 0.513930 0.078387 0.006447 0.143 Uiso 1 1 calc R U . . .
C27 C 0.8107(12) 0.4945(8) 0.0394(7) 0.103(4) Uani 1 1 d . . . . .
C1 C 0.9423(11) 1.3743(6) 0.4540(6) 0.097(3) Uani 1 1 d . . . . .
H1A H 0.963135 1.379178 0.409697 0.145 Uiso 1 1 calc R U . . .
H1B H 0.999355 1.417753 0.493147 0.145 Uiso 1 1 calc R U . . .
H1C H 0.866555 1.385978 0.461593 0.145 Uiso 1 1 calc R U . . .
C52 C 0.9744(9) 0.2558(8) 0.1793(7) 0.099(4) Uani 1 1 d . . . . .
H52 H 1.042994 0.256885 0.157816 0.119 Uiso 1 1 calc R U . . .
C50 C 1.0449(10) 0.4210(9) 0.2379(10) 0.109(4) Uani 1 1 d . . . . .
C18 C 1.087(2) 1.0099(17) 0.286(2) 0.151(6) Uani 0.276(15) 1 d D U P C 1
F3 F 1.039(2) 1.0743(14) 0.297(2) 0.146(10) Uani 0.276(15) 1 d D U P C 1
F37 F 1.0557(11) 1.0358(8) 0.3645(8) 0.163(7) Uani 0.724(15) 1 d D U P C 2
F39 F 1.1835(10) 0.9733(8) 0.3247(7) 0.144(5) Uani 0.724(15) 1 d D U P C 2
C0 C 1.093(2) 0.9956(15) 0.3060(14) 0.151(6) Uani 0.724(15) 1 d D U P C 2
F38 F 1.1406(15) 1.0627(9) 0.2868(10) 0.181(7) Uani 0.724(15) 1 d D U P C 2
F31 F 0.3796(10) 0.1423(10) 0.4323(6) 0.180(7) Uani 0.779(10) 1 d D U P A 2
F32 F 0.5496(10) 0.1808(8) 0.4765(4) 0.122(4) Uani 0.779(10) 1 d D U P A 2
F33 F 0.4777(13) 0.2768(6) 0.4628(6) 0.150(6) Uani 0.779(10) 1 d D U P A 2
F35 F 1.0858(14) 0.813(2) 0.0441(14) 0.196(15) Uani 0.71(5) 1 d D . P B 2
F36 F 0.940(3) 0.7071(11) 0.0132(10) 0.182(14) Uani 0.71(5) 1 d D . P B 2
F34 F 0.9273(18) 0.8309(18) 0.0215(12) 0.162(9) Uani 0.71(5) 1 d D . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O15 Dy1 O11 73.69(18) . . ?
O15 Dy1 O16 72.54(18) . . ?
O15 Dy1 O14 74.6(2) . . ?
O12 Dy1 O11 72.37(19) . . ?
O12 Dy1 O15 137.30(19) . . ?
O12 Dy1 O16 73.40(19) . . ?
O12 Dy1 O1 94.23(19) . 1_545 ?
O12 Dy1 O14 147.8(2) . . ?
O16 Dy1 O11 73.15(19) . . ?
O13 Dy1 O11 126.64(18) . . ?
O13 Dy1 O15 147.3(2) . . ?
O13 Dy1 O12 75.2(2) . . ?
O13 Dy1 O16 133.9(2) . . ?
O13 Dy1 O1 76.0(2) . 1_545 ?
O13 Dy1 O14 73.4(2) . . ?
O10 Dy1 O11 73.6(2) . . ?
O10 Dy1 O15 92.5(2) . . ?
O10 Dy1 O12 101.95(19) . . ?
O10 Dy1 O16 146.2(2) . . ?
O10 Dy1 O13 73.1(2) . . ?
O10 Dy1 O1 139.9(2) . 1_545 ?
O10 Dy1 O14 75.42(19) . . ?
O1 Dy1 O11 146.5(2) 1_545 . ?
O1 Dy1 O15 100.08(19) 1_545 . ?
O1 Dy1 O16 73.61(19) 1_545 . ?
O1 Dy1 O14 71.61(19) 1_545 . ?
O14 Dy1 O11 134.0(2) . . ?
O14 Dy1 O16 126.15(18) . . ?
O6 Cu1 O5 90.0(3) . . ?
O6 Cu1 O7 81.2(2) . . ?
O6 Cu1 O4 79.6(2) . . ?
O6 Cu1 N4 164.7(3) . . ?
O5 Cu1 O7 78.4(2) . . ?
O5 Cu1 O4 80.6(3) . . ?
O5 Cu1 N4 90.5(3) . . ?
O4 Cu1 O7 151.3(2) . . ?
N4 Cu1 O7 84.0(2) . . ?
N4 Cu1 O4 115.5(2) . . ?
N5 Cu1 O6 90.4(3) . . ?
N5 Cu1 O5 165.2(3) . . ?
N5 Cu1 O7 116.3(3) . . ?
N5 Cu1 O4 84.9(3) . . ?
N5 Cu1 N4 93.0(3) . . ?
C46 O11 Dy1 131.6(5) . . ?
C58 O15 Dy1 133.7(5) . . ?
C48 O12 Dy1 133.5(6) . . ?
C56 O16 Dy1 130.9(5) . . ?
C51 O13 Dy1 134.6(6) . . ?
C24 O6 Cu1 127.7(6) . . ?
C21 O5 Cu1 129.0(8) . . ?
C26 O7 Cu1 121.7(6) . . ?
N8 O10 Dy1 134.9(5) . . ?
C19 O4 Cu1 122.4(7) . . ?
N2 O1 Dy1 135.5(5) . 1_565 ?
C53 O14 Dy1 134.8(6) . . ?
C36 O8 C37 115.7(8) . . ?
C12 O3 C14 116.6(8) . . ?
N3 N4 Cu1 128.2(5) . . ?
C17 N4 Cu1 125.2(6) . . ?
C17 N4 N3 104.7(7) . . ?
O15 C58 C57 128.6(8) . . ?
O15 C58 C59 113.3(7) . . ?
C57 C58 C59 117.9(8) . . ?
N5 N6 C31 121.2(6) . . ?
C30 N6 N5 110.8(7) . . ?
C30 N6 C31 128.1(8) . . ?
N4 N3 C11 121.5(6) . . ?
C15 N3 N4 111.4(6) . . ?
C15 N3 C11 127.0(7) . . ?
O2 N1 C7 125.1(8) . . ?
O2 N1 C5 122.7(7) . . ?
C7 N1 C5 112.0(7) . . ?
O1 N2 C7 125.7(7) . . ?
O1 N2 C2 120.5(7) . . ?
C7 N2 C2 112.8(6) . . ?
O11 C46 C47 126.9(8) . . ?
O11 C46 C45 114.0(8) . . ?
C47 C46 C45 119.1(7) . . ?
O16 C56 C57 130.0(8) . . ?
O16 C56 C55 114.2(8) . . ?
C57 C56 C55 115.8(8) . . ?
O6 C24 C25 130.0(9) . . ?
O6 C24 C23 113.1(9) . . ?
C25 C24 C23 116.9(8) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C8 120.7(7) . . ?
C13 C8 C7 120.8(7) . . ?
C9 C8 C13 119.4(8) . . ?
C9 C8 C7 119.6(8) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(8) . . ?
C10 C9 H9 120.2 . . ?
C46 C47 H47 119.1 . . ?
C46 C47 C48 121.8(7) . . ?
C48 C47 H47 119.1 . . ?
C38 N7 C39 111.6(7) . . ?
O9 N7 C38 125.3(8) . . ?
O9 N7 C39 122.8(8) . . ?
N6 N5 Cu1 128.2(5) . . ?
C28 N5 Cu1 126.5(6) . . ?
C28 N5 N6 104.6(7) . . ?
N1 C7 C8 125.9(7) . . ?
N2 C7 N1 107.5(7) . . ?
N2 C7 C8 126.5(7) . . ?
C35 C34 C38 119.6(8) . . ?
C33 C34 C38 119.5(7) . . ?
C33 C34 C35 120.7(8) . . ?
N7 C38 C34 126.2(7) . . ?
N8 C38 N7 107.7(7) . . ?
N8 C38 C34 126.1(7) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 C58 120.0(8) . . ?
C56 C57 H57 120.0 . . ?
O10 N8 C42 119.5(7) . . ?
C38 N8 O10 126.3(7) . . ?
C38 N8 C42 113.0(7) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(8) . . ?
C26 C25 H25 119.4 . . ?
O8 C36 C31 115.1(8) . . ?
C35 C36 O8 125.6(8) . . ?
C35 C36 C31 119.1(7) . . ?
N1 C5 C2 101.4(7) . . ?
N1 C5 C6 105.5(8) . . ?
C4 C5 N1 110.7(9) . . ?
C4 C5 C2 115.3(9) . . ?
C4 C5 C6 110.0(9) . . ?
C6 C5 C2 113.2(8) . . ?
O12 C48 C47 129.4(8) . . ?
O12 C48 C49 112.3(8) . . ?
C47 C48 C49 118.3(7) . . ?
C10 C11 N3 120.1(7) . . ?
C10 C11 C12 120.6(7) . . ?
C12 C11 N3 119.4(7) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(8) . . ?
C36 C35 H35 120.0 . . ?
C36 C31 N6 118.6(7) . . ?
C32 C31 N6 120.6(8) . . ?
C32 C31 C36 120.8(8) . . ?
C34 C33 H33 120.6 . . ?
C34 C33 C32 118.8(7) . . ?
C32 C33 H33 120.6 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(8) . . ?
C11 C10 H10 119.8 . . ?
N8 C42 C39 98.5(7) . . ?
N8 C42 C44 105.5(7) . . ?
C44 C42 C39 115.6(8) . . ?
C43 C42 N8 110.9(7) . . ?
C43 C42 C39 114.6(9) . . ?
C43 C42 C44 110.6(9) . . ?
N2 C2 C5 99.1(7) . . ?
N2 C2 C3 105.2(7) . . ?
N2 C2 C1 109.6(7) . . ?
C3 C2 C5 113.6(8) . . ?
C3 C2 C1 111.6(9) . . ?
C1 C2 C5 116.3(8) . . ?
N4 C17 H17 124.3 . . ?
N4 C17 C16 111.4(8) . . ?
C16 C17 H17 124.3 . . ?
F29 C59 C58 112.3(8) . . ?
F30 C59 F29 104.9(8) . . ?
F30 C59 C58 109.9(8) . . ?
F28 C59 F29 107.8(9) . . ?
F28 C59 C58 112.0(8) . . ?
F28 C59 F30 109.6(10) . . ?
C31 C32 C33 120.3(8) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
O4 C19 C20 125.6(11) . . ?
O4 C19 C18 122.8(19) . . ?
O4 C19 C0 111.3(15) . . ?
C20 C19 C18 109.8(19) . . ?
C20 C19 C0 123.1(14) . . ?
N3 C15 H15 126.4 . . ?
N3 C15 C16 107.2(7) . . ?
C16 C15 H15 126.4 . . ?
O5 C21 C20 127.3(12) . . ?
O5 C21 C22 116.8(13) . . ?
C20 C21 C22 115.9(11) . . ?
C17 C16 H16 127.4 . . ?
C15 C16 C17 105.3(8) . . ?
C15 C16 H16 127.4 . . ?
O3 C12 C11 115.6(7) . . ?
C13 C12 O3 125.4(8) . . ?
C13 C12 C11 119.0(8) . . ?
O7 C26 C25 127.7(9) . . ?
O7 C26 C27 113.8(9) . . ?
C25 C26 C27 118.4(8) . . ?
N5 C28 H28 123.9 . . ?
N5 C28 C29 112.1(8) . . ?
C29 C28 H28 123.9 . . ?
N7 C39 C42 99.7(8) . . ?
N7 C39 C41 109.6(8) . . ?
N7 C39 C40 107.1(8) . . ?
C41 C39 C42 115.5(9) . . ?
C40 C39 C42 114.6(9) . . ?
C40 C39 C41 109.6(9) . . ?
O13 C51 C52 128.3(9) . . ?
O13 C51 C50 113.2(10) . . ?
C52 C51 C50 118.5(10) . . ?
F25 C55 C56 117.6(17) . . ?
F25 C55 F26 106.1(17) . . ?
F26 C55 C56 107.0(16) . . ?
F27 C55 C56 112(2) . . ?
F27 C55 F25 107.1(17) . . ?
F27 C55 F26 106.1(17) . . ?
F31 C55 C56 115.5(9) . . ?
F31 C55 F32 103.7(10) . . ?
F31 C55 F33 112.1(10) . . ?
F32 C55 C56 109.7(8) . . ?
F33 C55 C56 111.6(8) . . ?
F33 C55 F32 103.2(10) . . ?
F10 C23 C24 114.8(10) . . ?
F10 C23 F11 109.4(12) . . ?
F10 C23 F12 104.8(10) . . ?
F11 C23 C24 111.9(9) . . ?
F11 C23 F12 104.8(13) . . ?
F12 C23 C24 110.5(9) . . ?
C28 C29 H29 127.9 . . ?
C30 C29 C28 104.2(8) . . ?
C30 C29 H29 127.9 . . ?
N6 C30 C29 108.3(9) . . ?
N6 C30 H30 125.8 . . ?
C29 C30 H30 125.8 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F16 C54 F18 110.5(11) . . ?
F16 C54 F17 105.5(11) . . ?
F16 C54 C53 116.5(13) . . ?
F18 C54 F17 102.6(14) . . ?
F18 C54 C53 111.5(9) . . ?
F17 C54 C53 109.1(10) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F22 C45 C46 110.4(8) . . ?
F24 C45 F22 103.4(11) . . ?
F24 C45 C46 113.2(7) . . ?
F24 C45 F23 111.2(11) . . ?
F23 C45 F22 105.2(8) . . ?
F23 C45 C46 112.6(10) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F20 C49 C48 111.4(9) . . ?
F19 C49 F20 104.4(9) . . ?
F19 C49 C48 109.4(9) . . ?
F21 C49 F20 107.9(10) . . ?
F21 C49 F19 109.7(11) . . ?
F21 C49 C48 113.7(8) . . ?
O14 C53 C54 114.6(10) . . ?
O14 C53 C52 127.4(8) . . ?
C52 C53 C54 118.0(9) . . ?
C19 C20 C21 123.7(10) . . ?
C19 C20 H20 118.2 . . ?
C21 C20 H20 118.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O8 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
O8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F5 C22 C21 116(2) . . ?
F5 C22 F4 111(2) . . ?
F5 C22 F6 108(2) . . ?
F4 C22 C21 108(3) . . ?
F4 C22 F6 106.5(19) . . ?
F6 C22 C21 107.5(17) . . ?
F35 C22 C21 118.8(19) . . ?
F35 C22 F36 106.2(15) . . ?
F35 C22 F34 107.1(15) . . ?
F36 C22 C21 111.6(13) . . ?
F34 C22 C21 109.0(15) . . ?
F34 C22 F36 102.9(18) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F9 C27 C26 114.4(10) . . ?
F9 C27 F8 104.1(13) . . ?
F9 C27 F7 110.9(15) . . ?
F8 C27 C26 110.8(11) . . ?
F7 C27 C26 111.1(12) . . ?
F7 C27 F8 104.9(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C51 C52 C53 121.2(8) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
F13 C50 F15 102.8(11) . . ?
F13 C50 C51 114.9(12) . . ?
F14 C50 F13 111.2(11) . . ?
F14 C50 F15 105.2(14) . . ?
F14 C50 C51 111.7(9) . . ?
F15 C50 C51 110.2(11) . . ?
F1 C18 C19 113(3) . . ?
F1 C18 F2 105(2) . . ?
F2 C18 C19 115(3) . . ?
F3 C18 C19 113(2) . . ?
F3 C18 F1 106(3) . . ?
F3 C18 F2 104(2) . . ?
F37 C0 C19 117.0(18) . . ?
F37 C0 F39 105(2) . . ?
F37 C0 F38 102.6(18) . . ?
F39 C0 C19 114.5(19) . . ?
F39 C0 F38 102.3(17) . . ?
F38 C0 C19 113(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O11 2.396(5) . ?
Dy1 O15 2.348(5) . ?
Dy1 O12 2.345(5) . ?
Dy1 O16 2.386(5) . ?
Dy1 O13 2.337(6) . ?
Dy1 O10 2.321(5) . ?
Dy1 O1 2.345(5) 1_545 ?
Dy1 O14 2.352(5) . ?
Cu1 O6 2.021(6) . ?
Cu1 O5 2.039(6) . ?
Cu1 O7 2.314(6) . ?
Cu1 O4 2.307(7) . ?
Cu1 N4 2.050(7) . ?
Cu1 N5 2.001(7) . ?
O11 C46 1.263(10) . ?
O15 C58 1.229(10) . ?
O12 C48 1.219(10) . ?
O16 C56 1.227(10) . ?
F29 C59 1.338(11) . ?
O13 C51 1.260(11) . ?
O6 C24 1.256(11) . ?
O5 C21 1.222(13) . ?
O7 C26 1.228(10) . ?
O10 N8 1.311(9) . ?
O4 C19 1.238(13) . ?
O1 N2 1.294(8) . ?
O14 C53 1.251(11) . ?
F20 C49 1.343(12) . ?
F22 C45 1.334(12) . ?
O8 C36 1.364(9) . ?
O8 C37 1.411(14) . ?
O3 C12 1.370(11) . ?
O3 C14 1.411(12) . ?
N4 N3 1.355(9) . ?
N4 C17 1.332(11) . ?
C58 C57 1.398(12) . ?
C58 C59 1.540(13) . ?
N6 N5 1.364(10) . ?
N6 C31 1.425(11) . ?
N6 C30 1.343(11) . ?
F16 C54 1.267(15) . ?
N3 C11 1.434(10) . ?
N3 C15 1.346(11) . ?
N1 O2 1.272(10) . ?
N1 C7 1.356(10) . ?
N1 C5 1.501(13) . ?
F30 C59 1.310(12) . ?
N2 C7 1.343(10) . ?
N2 C2 1.507(11) . ?
C46 C47 1.371(13) . ?
C46 C45 1.532(13) . ?
F13 C50 1.316(15) . ?
C56 C57 1.375(13) . ?
C56 C55 1.543(12) . ?
C24 C25 1.381(14) . ?
C24 C23 1.533(13) . ?
C13 H13 0.9500 . ?
C13 C8 1.409(12) . ?
C13 C12 1.366(12) . ?
C8 C9 1.387(11) . ?
C8 C7 1.461(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(13) . ?
N7 C38 1.358(11) . ?
N7 O9 1.277(10) . ?
N7 C39 1.499(12) . ?
F19 C49 1.331(14) . ?
N5 C28 1.335(11) . ?
F10 C23 1.272(12) . ?
C34 C38 1.480(12) . ?
C34 C35 1.405(11) . ?
C34 C33 1.374(12) . ?
F28 C59 1.275(12) . ?
F24 C45 1.285(13) . ?
C38 N8 1.306(10) . ?
C57 H57 0.9500 . ?
N8 C42 1.506(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(14) . ?
F14 C50 1.290(13) . ?
C36 C35 1.354(13) . ?
C36 C31 1.419(12) . ?
C5 C2 1.551(14) . ?
C5 C4 1.480(13) . ?
C5 C6 1.529(13) . ?
C48 C49 1.556(13) . ?
F25 C55 1.30(2) . ?
F15 C50 1.325(18) . ?
F9 C27 1.255(16) . ?
C11 C10 1.370(12) . ?
C11 C12 1.405(11) . ?
C35 H35 0.9500 . ?
C31 C32 1.348(11) . ?
F21 C49 1.239(13) . ?
F26 C55 1.31(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.405(12) . ?
F18 C54 1.316(13) . ?
C10 H10 0.9500 . ?
F11 C23 1.281(15) . ?
C42 C39 1.553(16) . ?
C42 C44 1.537(14) . ?
C42 C43 1.498(13) . ?
C2 C3 1.514(14) . ?
C2 C1 1.518(13) . ?
F12 C23 1.321(14) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(13) . ?
F23 C45 1.298(12) . ?
C32 H32 0.9500 . ?
C19 C20 1.386(19) . ?
C19 C18 1.48(3) . ?
C19 C0 1.50(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.364(12) . ?
C21 C20 1.408(19) . ?
C21 C22 1.504(18) . ?
C16 H16 0.9500 . ?
F27 C55 1.28(2) . ?
F17 C54 1.363(18) . ?
C26 C27 1.551(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(14) . ?
C39 C41 1.534(13) . ?
C39 C40 1.532(15) . ?
C51 C52 1.380(15) . ?
C51 C50 1.527(15) . ?
C55 F31 1.280(14) . ?
C55 F32 1.353(13) . ?
C55 F33 1.302(13) . ?
F8 C27 1.314(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(15) . ?
C30 H30 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
F5 C22 1.28(2) . ?
C54 C53 1.504(14) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
F1 C18 1.30(4) . ?
F4 C22 1.29(3) . ?
F6 C22 1.34(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C53 C52 1.408(16) . ?
C20 H20 0.9500 . ?
F7 C27 1.269(18) . ?
F2 C18 1.33(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C22 F35 1.27(2) . ?
C22 F36 1.33(2) . ?
C22 F34 1.295(19) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C52 H52 0.9500 . ?
C18 F3 1.29(3) . ?
F37 C0 1.30(3) . ?
F39 C0 1.31(3) . ?
C0 F38 1.34(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
Dy1 O11 C46 C47 20.2(12) . . . . ?
Dy1 O11 C46 C45 -162.5(5) . . . . ?
Dy1 O15 C58 C57 -8.7(13) . . . . ?
Dy1 O15 C58 C59 167.1(5) . . . . ?
Dy1 O12 C48 C47 -12.6(14) . . . . ?
Dy1 O12 C48 C49 165.5(6) . . . . ?
Dy1 O16 C56 C57 19.5(12) . . . . ?
Dy1 O16 C56 C55 -163.1(5) . . . . ?
Dy1 O13 C51 C52 -8.2(15) . . . . ?
Dy1 O13 C51 C50 174.0(7) . . . . ?
Dy1 O10 N8 C38 82.0(10) . . . . ?
Dy1 O10 N8 C42 -111.9(7) . . . . ?
Dy1 O1 N2 C7 79.6(9) 1_565 . . . ?
Dy1 O1 N2 C2 -112.7(7) 1_565 . . . ?
Dy1 O14 C53 C54 177.0(7) . . . . ?
Dy1 O14 C53 C52 -2.3(16) . . . . ?
Cu1 O6 C24 C25 -22.7(14) . . . . ?
Cu1 O6 C24 C23 160.2(6) . . . . ?
Cu1 O5 C21 C20 -23.7(14) . . . . ?
Cu1 O5 C21 C22 158.5(8) . . . . ?
Cu1 O7 C26 C25 23.9(15) . . . . ?
Cu1 O7 C26 C27 -159.1(8) . . . . ?
Cu1 O4 C19 C20 23.2(16) . . . . ?
Cu1 O4 C19 C18 -173.7(18) . . . . ?
Cu1 O4 C19 C0 -153.6(14) . . . . ?
Cu1 N4 N3 C11 17.3(11) . . . . ?
Cu1 N4 N3 C15 -166.1(6) . . . . ?
Cu1 N4 C17 C16 165.8(6) . . . . ?
Cu1 N5 C28 C29 170.7(6) . . . . ?
O11 C46 C47 C48 -2.2(13) . . . . ?
O11 C46 C45 F22 -68.4(10) . . . . ?
O11 C46 C45 F24 47.0(13) . . . . ?
O11 C46 C45 F23 174.3(9) . . . . ?
O15 C58 C57 C56 -6.2(13) . . . . ?
O15 C58 C59 F29 157.9(8) . . . . ?
O15 C58 C59 F30 41.5(11) . . . . ?
O15 C58 C59 F28 -80.6(11) . . . . ?
O12 C48 C49 F20 161.9(9) . . . . ?
O12 C48 C49 F19 47.0(11) . . . . ?
O12 C48 C49 F21 -76.0(13) . . . . ?
O16 C56 C57 C58 0.2(13) . . . . ?
O16 C56 C55 F25 -8(2) . . . . ?
O16 C56 C55 F26 111.1(18) . . . . ?
O16 C56 C55 F27 -132.9(19) . . . . ?
O16 C56 C55 F31 178.6(12) . . . . ?
O16 C56 C55 F32 -64.7(11) . . . . ?
O16 C56 C55 F33 49.0(13) . . . . ?
O13 C51 C52 C53 4.6(18) . . . . ?
O13 C51 C50 F13 -178.1(11) . . . . ?
O13 C51 C50 F14 -50.3(17) . . . . ?
O13 C51 C50 F15 66.3(12) . . . . ?
O6 C24 C25 C26 -1.9(16) . . . . ?
O6 C24 C23 F10 178.2(10) . . . . ?
O6 C24 C23 F11 -56.3(15) . . . . ?
O6 C24 C23 F12 60.1(12) . . . . ?
O5 C21 C20 C19 -3.9(18) . . . . ?
O5 C21 C22 F5 37(4) . . . . ?
O5 C21 C22 F4 162(4) . . . . ?
O5 C21 C22 F6 -83(4) . . . . ?
O5 C21 C22 F35 -155(2) . . . . ?
O5 C21 C22 F36 -31(2) . . . . ?
O5 C21 C22 F34 81.7(19) . . . . ?
O7 C26 C27 F9 -9.4(18) . . . . ?
O7 C26 C27 F8 -126.8(13) . . . . ?
O7 C26 C27 F7 117.1(14) . . . . ?
O10 N8 C42 C39 163.9(7) . . . . ?
O10 N8 C42 C44 -76.4(9) . . . . ?
O10 N8 C42 C43 43.4(12) . . . . ?
O4 C19 C20 C21 1.2(18) . . . . ?
O4 C19 C18 F1 59(3) . . . . ?
O4 C19 C18 F2 179(2) . . . . ?
O4 C19 C18 F3 -61(4) . . . . ?
O4 C19 C0 F37 -19(3) . . . . ?
O4 C19 C0 F39 105(2) . . . . ?
O4 C19 C0 F38 -138.0(18) . . . . ?
O1 N2 C7 N1 -177.5(7) . . . . ?
O1 N2 C7 C8 6.4(12) . . . . ?
O1 N2 C2 C5 165.7(6) . . . . ?
O1 N2 C2 C3 -76.6(9) . . . . ?
O1 N2 C2 C1 43.5(11) . . . . ?
O14 C53 C52 C51 0.7(18) . . . . ?
O8 C36 C35 C34 180.0(8) . . . . ?
O8 C36 C31 N6 -1.3(11) . . . . ?
O8 C36 C31 C32 177.8(8) . . . . ?
N4 N3 C11 C10 54.2(11) . . . . ?
N4 N3 C11 C12 -126.3(8) . . . . ?
N4 N3 C15 C16 1.6(11) . . . . ?
N4 C17 C16 C15 0.6(12) . . . . ?
N6 N5 C28 C29 0.1(10) . . . . ?
N6 C31 C32 C33 -177.5(7) . . . . ?
F16 C54 C53 O14 -174.1(11) . . . . ?
F16 C54 C53 C52 5.2(17) . . . . ?
N3 N4 C17 C16 0.3(11) . . . . ?
N3 C11 C10 C9 -176.2(7) . . . . ?
N3 C11 C12 O3 -4.4(12) . . . . ?
N3 C11 C12 C13 175.0(7) . . . . ?
N3 C15 C16 C17 -1.3(11) . . . . ?
N1 C5 C2 N2 24.4(8) . . . . ?
N1 C5 C2 C3 -86.7(9) . . . . ?
N1 C5 C2 C1 141.7(8) . . . . ?
O2 N1 C7 N2 179.8(8) . . . . ?
O2 N1 C7 C8 -4.1(13) . . . . ?
O2 N1 C5 C2 164.9(8) . . . . ?
O2 N1 C5 C4 42.1(13) . . . . ?
O2 N1 C5 C6 -76.9(11) . . . . ?
C46 C47 C48 O12 -2.2(14) . . . . ?
C46 C47 C48 C49 179.8(8) . . . . ?
C24 C25 C26 O7 -1.7(17) . . . . ?
C24 C25 C26 C27 -178.5(10) . . . . ?
C13 C8 C9 C10 -3.0(12) . . . . ?
C13 C8 C7 N1 34.3(12) . . . . ?
C13 C8 C7 N2 -150.3(8) . . . . ?
C8 C13 C12 O3 -178.3(8) . . . . ?
C8 C13 C12 C11 2.4(12) . . . . ?
C8 C9 C10 C11 0.0(12) . . . . ?
C9 C8 C7 N1 -141.0(8) . . . . ?
C9 C8 C7 N2 34.4(12) . . . . ?
C47 C46 C45 F22 109.1(10) . . . . ?
C47 C46 C45 F24 -135.5(11) . . . . ?
C47 C46 C45 F23 -8.2(13) . . . . ?
C47 C48 C49 F20 -19.7(13) . . . . ?
C47 C48 C49 F19 -134.6(9) . . . . ?
C47 C48 C49 F21 102.4(12) . . . . ?
N7 C38 N8 O10 -178.6(7) . . . . ?
N7 C38 N8 C42 14.5(11) . . . . ?
N5 N6 C31 C36 -117.2(8) . . . . ?
N5 N6 C31 C32 63.8(11) . . . . ?
N5 N6 C30 C29 -1.0(11) . . . . ?
N5 C28 C29 C30 -0.7(12) . . . . ?
C7 N1 C5 C2 -19.6(9) . . . . ?
C7 N1 C5 C4 -142.5(9) . . . . ?
C7 N1 C5 C6 98.6(9) . . . . ?
C7 N2 C2 C5 -25.1(8) . . . . ?
C7 N2 C2 C3 92.5(9) . . . . ?
C7 N2 C2 C1 -147.4(8) . . . . ?
C7 C8 C9 C10 172.3(7) . . . . ?
C34 C38 N8 O10 3.2(14) . . . . ?
C34 C38 N8 C42 -163.7(8) . . . . ?
C34 C33 C32 C31 1.2(12) . . . . ?
C38 N7 C39 C42 -23.8(9) . . . . ?
C38 N7 C39 C41 -145.4(9) . . . . ?
C38 N7 C39 C40 95.8(10) . . . . ?
C38 C34 C35 C36 -174.7(8) . . . . ?
C38 C34 C33 C32 171.6(7) . . . . ?
C38 N8 C42 C39 -28.2(10) . . . . ?
C38 N8 C42 C44 91.5(9) . . . . ?
C38 N8 C42 C43 -148.7(9) . . . . ?
C57 C58 C59 F29 -25.8(12) . . . . ?
C57 C58 C59 F30 -142.2(9) . . . . ?
C57 C58 C59 F28 95.7(10) . . . . ?
C57 C56 C55 F25 169.8(19) . . . . ?
C57 C56 C55 F26 -71.1(18) . . . . ?
C57 C56 C55 F27 45(2) . . . . ?
C57 C56 C55 F31 -3.6(15) . . . . ?
C57 C56 C55 F32 113.1(10) . . . . ?
C57 C56 C55 F33 -133.2(11) . . . . ?
N8 C42 C39 N7 28.0(8) . . . . ?
N8 C42 C39 C41 145.3(9) . . . . ?
N8 C42 C39 C40 -85.9(9) . . . . ?
C25 C24 C23 F10 0.7(15) . . . . ?
C25 C24 C23 F11 126.1(13) . . . . ?
C25 C24 C23 F12 -117.5(11) . . . . ?
C25 C26 C27 F9 167.8(13) . . . . ?
C25 C26 C27 F8 50.5(17) . . . . ?
C25 C26 C27 F7 -65.7(16) . . . . ?
C36 C31 C32 C33 3.5(12) . . . . ?
C5 N1 C7 N2 4.5(9) . . . . ?
C5 N1 C7 C8 -179.4(7) . . . . ?
C11 N3 C15 C16 178.0(8) . . . . ?
C35 C34 C38 N7 31.3(13) . . . . ?
C35 C34 C38 N8 -150.9(9) . . . . ?
C35 C34 C33 C32 -2.9(12) . . . . ?
C35 C36 C31 N6 174.4(7) . . . . ?
C35 C36 C31 C32 -6.6(12) . . . . ?
C31 N6 N5 Cu1 10.1(11) . . . . ?
C31 N6 N5 C28 -179.5(8) . . . . ?
C31 N6 C30 C29 179.1(9) . . . . ?
C31 C36 C35 C34 4.8(12) . . . . ?
C33 C34 C38 N7 -143.3(9) . . . . ?
C33 C34 C38 N8 34.5(13) . . . . ?
C33 C34 C35 C36 -0.2(13) . . . . ?
F18 C54 C53 O14 -46.0(17) . . . . ?
F18 C54 C53 C52 133.3(14) . . . . ?
C10 C11 C12 O3 175.1(8) . . . . ?
C10 C11 C12 C13 -5.4(13) . . . . ?
C2 N2 C7 N1 14.0(9) . . . . ?
C2 N2 C7 C8 -162.1(7) . . . . ?
C17 N4 N3 C11 -177.8(8) . . . . ?
C17 N4 N3 C15 -1.2(10) . . . . ?
C59 C58 C57 C56 178.1(7) . . . . ?
O9 N7 C38 C34 -0.6(15) . . . . ?
O9 N7 C38 N8 -178.8(9) . . . . ?
O9 N7 C39 C42 161.9(9) . . . . ?
O9 N7 C39 C41 40.3(13) . . . . ?
O9 N7 C39 C40 -78.5(11) . . . . ?
C15 N3 C11 C10 -121.9(10) . . . . ?
C15 N3 C11 C12 57.6(12) . . . . ?
C12 C13 C8 C9 1.8(12) . . . . ?
C12 C13 C8 C7 -173.5(7) . . . . ?
C12 C11 C10 C9 4.3(13) . . . . ?
F17 C54 C53 O14 66.6(12) . . . . ?
F17 C54 C53 C52 -114.1(13) . . . . ?
C28 C29 C30 N6 1.0(12) . . . . ?
C39 N7 C38 C34 -174.7(8) . . . . ?
C39 N7 C38 N8 7.1(11) . . . . ?
C55 C56 C57 C58 -177.2(8) . . . . ?
C23 C24 C25 C26 175.2(9) . . . . ?
C30 N6 N5 Cu1 -169.9(6) . . . . ?
C30 N6 N5 C28 0.5(10) . . . . ?
C30 N6 C31 C36 62.7(12) . . . . ?
C30 N6 C31 C32 -116.3(11) . . . . ?
C14 O3 C12 C13 5.5(14) . . . . ?
C14 O3 C12 C11 -175.1(10) . . . . ?
C54 C53 C52 C51 -178.5(11) . . . . ?
C4 C5 C2 N2 144.0(8) . . . . ?
C4 C5 C2 C3 32.9(12) . . . . ?
C4 C5 C2 C1 -98.7(11) . . . . ?
C45 C46 C47 C48 -179.3(8) . . . . ?
C20 C19 C18 F1 -135(3) . . . . ?
C20 C19 C18 F2 -15(3) . . . . ?
C20 C19 C18 F3 104(3) . . . . ?
C20 C19 C0 F37 164.3(19) . . . . ?
C20 C19 C0 F39 -72(3) . . . . ?
C20 C19 C0 F38 45(3) . . . . ?
C20 C21 C22 F5 -141(4) . . . . ?
C20 C21 C22 F4 -16(4) . . . . ?
C20 C21 C22 F6 99(4) . . . . ?
C20 C21 C22 F35 27(2) . . . . ?
C20 C21 C22 F36 151(2) . . . . ?
C20 C21 C22 F34 -96.4(18) . . . . ?
C6 C5 C2 N2 -88.1(9) . . . . ?
C6 C5 C2 C3 160.8(8) . . . . ?
C6 C5 C2 C1 29.2(12) . . . . ?
C37 O8 C36 C35 7.3(15) . . . . ?
C37 O8 C36 C31 -177.4(9) . . . . ?
C44 C42 C39 N7 -83.8(8) . . . . ?
C44 C42 C39 C41 33.5(12) . . . . ?
C44 C42 C39 C40 162.3(8) . . . . ?
C22 C21 C20 C19 173.9(11) . . . . ?
C43 C42 C39 N7 145.8(8) . . . . ?
C43 C42 C39 C41 -97.0(11) . . . . ?
C43 C42 C39 C40 31.8(11) . . . . ?
C52 C51 C50 F13 3.9(18) . . . . ?
C52 C51 C50 F14 131.7(13) . . . . ?
C52 C51 C50 F15 -111.8(13) . . . . ?
C50 C51 C52 C53 -177.8(11) . . . . ?
C18 C19 C20 C21 -163.8(16) . . . . ?
C0 C19 C20 C21 177.6(17) . . . . ?
