# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_cu-gd
_database_code_depnum_ccdc_archive 'CCDC 2374715'
loop_
_audit_author_name
_audit_author_address
'Jiamin Chu'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2024-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H47 Cu F30 Gd N8 O16'
_chemical_formula_sum            'C59 H47 Cu F30 Gd N8 O16'
_chemical_formula_weight         1914.83
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0459(9)
_cell_length_b                   16.7225(13)
_cell_length_c                   20.5508(15)
_cell_angle_alpha                111.534(2)
_cell_angle_beta                 91.936(2)
_cell_angle_gamma                102.731(2)
_cell_volume                     3726.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9322
_cell_measurement_temperature    192.80
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.590
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0963 before and 0.0540 after correction.
The Ratio of minimum to maximum transmission is 0.8030.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.45
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0718
_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       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23302
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.923
_diffrn_ambient_temperature      192.80
_diffrn_detector_area_resol_mean ?
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9736
_reflns_number_total             13036
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         2.475
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1134
_refine_ls_number_reflns         13036
_refine_ls_number_restraints     256
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.048
_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)+(0.0795P)²+13.3089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1779
_refine_special_details          ?
_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
 O5-C19 \\sim O5-C60
 with sigma of 0.02
 C21-C20 \\sim C61-C02Q
 with sigma of 0.02
 C21-C22 \\sim C61-C62
 with sigma of 0.02
 F2-C18 \\sim F02C-C0
 with sigma of 0.02
 C19-C20 \\sim C60-C02Q
 with sigma of 0.02
 C19-C18 \\sim C60-C0
 with sigma of 0.02
 F6-C22 \\sim F02N-C62
 with sigma of 0.02
 F5-C22 \\sim F02R-C62
 with sigma of 0.02
 F3-C18 \\sim F02W-C0
 with sigma of 0.02
 C22-F4 \\sim C62-F0
 with sigma of 0.02
 C18-F1 \\sim C0-F9A
 with sigma of 0.02
 O4-C20 \\sim O4-C02Q
 with sigma of 0.04
 O4-C22 \\sim O4-C62
 with sigma of 0.04
 O5-C20 \\sim O5-C02Q
 with sigma of 0.04
 O5-C18 \\sim O5-C0
 with sigma of 0.04
 C21-C19 \\sim C61-C60
 with sigma of 0.04
 C21-F6 \\sim C61-F02N
 with sigma of 0.04
 C21-F5 \\sim C61-F02R
 with sigma of 0.04
 C21-F4 \\sim C61-F0
 with sigma of 0.04
 F2-C19 \\sim F02C-C60
 with sigma of 0.04
 F2-F3 \\sim F02C-F02W
 with sigma of 0.04
 F2-F1 \\sim F02C-F9A
 with sigma of 0.04
 C19-F3 \\sim C60-F02W
 with sigma of 0.04
 C19-F1 \\sim C60-F9A
 with sigma of 0.04
 F6-F5 \\sim F02N-F02R
 with sigma of 0.04
 F6-F4 \\sim F02N-F0
 with sigma of 0.04
 C20-C22 \\sim C02Q-C62
 with sigma of 0.04
 C20-C18 \\sim C02Q-C0
 with sigma of 0.04
 F5-F4 \\sim F02R-F0
 with sigma of 0.04
 F3-F1 \\sim F02W-F9A
 with sigma of 0.04
 F02W-C0 \\sim F3-C18
 with sigma of 0.02
 F1-C18 \\sim F9A-C0
 with sigma of 0.02
 F02C-C0 \\sim F2-C18
 with sigma of 0.02
 C60-C0 \\sim C18-C19
 with sigma of 0.02
 O5-C60 \\sim O5-C19
 with sigma of 0.02
 C60-C02Q \\sim C20-C19
 with sigma of 0.02
 C02Q-C61 \\sim C20-C21
 with sigma of 0.02
 O4-C21 \\sim O4-C61
 with sigma of 0.02
 F0-C62 \\sim F4-C22
 with sigma of 0.02
 C62-C61 \\sim C22-C21
 with sigma of 0.02
 F02R-C62 \\sim F5-C22
 with sigma of 0.02
 F02N-C62 \\sim F6-C22
 with sigma of 0.02
 F9-C27 \\sim F39-C27
 with sigma of 0.02
 F39-C27 \\sim F9-C27
 with sigma of 0.02
 F7-C27 \\sim F33-C27
 with sigma of 0.02
 F8-C27 \\sim F32-C27
 with sigma of 0.02
 F9-F8 \\sim F9-F7 \\sim F8-F7
 with sigma of 0.02
 F39-F32 \\sim F39-F33 \\sim F32-F33
 with sigma of 0.02
 F5-F4 \\sim F5-F6 \\sim F4-F6
 with sigma of 0.02
 F1-F3 \\sim F1-F2 \\sim F3-F2
 with sigma of 0.02
 C54-F20 \\sim C54-F37
 with sigma of 0.02
 F21-C54 \\sim F36-C54
 with sigma of 0.02
 F19-C54 \\sim F38-C54
 with sigma of 0.02
 F20-C54 \\sim F37-C54
 with sigma of 0.02
 F21-F20 \\sim F21-F19 \\sim F20-F19
 with sigma of 0.02
 F36-F37 \\sim F36-F38 \\sim F37-F38
 with sigma of 0.02
 F10-C23 \\sim F31-C23
 with sigma of 0.02
 F12-C23 \\sim F34-C23
 with sigma of 0.02
 F11-C23 \\sim F35-C23
 with sigma of 0.02
 F31-C23 \\sim F10-C23
 with sigma of 0.02
 F34-C23 \\sim F12-C23
 with sigma of 0.02
 F11-F10 \\sim F10-F12 \\sim F11-F12
 with sigma of 0.02
 F31-F34 \\sim F31-F35 \\sim F34-F35
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F02W \\sim C0 \\sim F02C \\sim F9A \\sim C60 \\sim C02Q \\sim C61 \\sim F02R
\\sim F0 \\sim F02N \\sim C62: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C21 \\sim F2 \\sim C19 \\sim F6 \\sim C20 \\sim F5 \\sim F3 \\sim C22 \\sim F4
\\sim C18 \\sim F1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
F9 \\sim F7 \\sim F8: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
F39 \\sim F32 \\sim F33: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F21 \\sim F20 \\sim F19: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F36 \\sim F38 \\sim F37: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F11 \\sim F10 \\sim F12: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F31 \\sim F35 \\sim F34: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F36 \\sim F19 \\sim F38 \\sim F20 \\sim F37 \\sim F21: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
F4 \\sim F0 \\sim F6 \\sim F02N \\sim F02R \\sim F5: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C61) = Uanis(C21)
Uanis(C02Q) = Uanis(C20)
Uanis(C60) = Uanis(C19)
Uanis(C0) = Uanis(C18)
Uanis(F35) = Uanis(F12)
Uanis(F10) = Uanis(F34)
Uanis(F11) = Uanis(F31)
Uanis(F9) = Uanis(F39)
Uanis(F32) = Uanis(F8)
Uanis(F33) = Uanis(F7)
Uanis(F6) = Uanis(F02N)
Uanis(F0) = Uanis(F4)
Uanis(F5) = Uanis(F02R)
Uanis(F37) = Uanis(F21)
Uanis(F38) = Uanis(F20)
Uanis(F19) = Uanis(F36)
4. Others
 Sof(F02W)=Sof(C0)=Sof(F02C)=Sof(F9A)=Sof(C60)=Sof(C02Q)=Sof(H02Q)=Sof(C61)=
 Sof(F02R)=Sof(F0)=Sof(F02N)=Sof(C62)=1-FVAR(1)
 Sof(C21)=Sof(F2)=Sof(C19)=Sof(F6)=Sof(C20)=Sof(H20)=Sof(F5)=Sof(F3)=Sof(C22)=
 Sof(F4)=Sof(C18)=Sof(F1)=FVAR(1)
 Sof(F39)=Sof(F33)=Sof(F32)=1-FVAR(2)
 Sof(F9)=Sof(F8)=Sof(F7)=FVAR(2)
 Sof(F36)=Sof(F38)=Sof(F37)=1-FVAR(3)
 Sof(F19)=Sof(F21)=Sof(F20)=FVAR(3)
 Sof(F35)=Sof(F34)=Sof(F31)=1-FVAR(4)
 Sof(F11)=Sof(F10)=Sof(F12)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C33(H33), C17(H17), C13(H13), C10(H10), C32(H32), C52(H52), C35(H35),
 C28(H28), C57(H57), C16(H16), C15(H15), C25(H25), C30(H30), C29(H29), C20(H20),
  C47(H47), C02Q(H02Q)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C),
 C37(H37A,H37B,H37C), C14(H14A,H14B,H14C), C6(H6A,H6B,H6C), C42(H42A,H42B,H42C),
  C40(H40A,H40B,H40C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.29722(3) 0.74757(2) 0.73378(2) 0.03570(13) Uani 1 1 d . . . . .
Cu1 Cu 0.19011(7) 0.24948(5) 0.77908(4) 0.0357(2) Uani 1 1 d . . . . .
O15 O 0.4869(4) 0.7213(3) 0.7398(2) 0.0392(11) Uani 1 1 d . . . . .
O14 O 0.4271(4) 0.8883(3) 0.7833(2) 0.0418(12) Uani 1 1 d . . . . .
O16 O 0.2908(4) 0.6080(3) 0.6457(3) 0.0442(12) Uani 1 1 d . . . . .
O13 O 0.3881(4) 0.7765(3) 0.6389(2) 0.0414(11) Uani 1 1 d . . . . .
O10 O 0.3212(4) 0.7205(3) 0.8361(2) 0.0428(12) Uani 1 1 d . . . . .
O6 O 0.0370(4) 0.2743(3) 0.7600(3) 0.0468(12) Uani 1 1 d . . . . .
O4 O 0.1416(4) 0.2296(4) 0.8674(3) 0.0513(13) Uani 1 1 d D . . . .
O11 O 0.1225(4) 0.6544(3) 0.7401(3) 0.0521(14) Uani 1 1 d . . . . .
O7 O 0.2250(4) 0.3942(3) 0.8606(3) 0.0493(13) Uani 1 1 d . . . . .
O1 O 0.1585(4) -0.2206(3) 0.6689(2) 0.0423(12) Uani 1 1 d . . . . .
F22 F 0.6488(5) 1.0667(3) 0.7969(3) 0.0847(18) Uani 1 1 d . . . . .
O8 O 0.5139(5) 0.3690(4) 0.6930(3) 0.0675(17) Uani 1 1 d . . . . .
O12 O 0.1973(5) 0.8392(3) 0.8138(3) 0.0495(13) Uani 1 1 d . . . . .
F29 F 0.3877(6) 0.4379(4) 0.5274(3) 0.093(2) Uani 1 1 d . . . . .
O5 O 0.0772(5) 0.1071(4) 0.7257(3) 0.0634(16) Uani 1 1 d D . . . .
N4 N 0.3568(5) 0.2614(4) 0.8113(3) 0.0432(15) Uani 1 1 d . . . . .
O3 O 0.4999(5) 0.1354(4) 0.6590(3) 0.0642(17) Uani 1 1 d . . . . .
N2 N 0.1742(6) -0.1641(4) 0.5244(3) 0.0511(16) Uani 1 1 d . . . . .
N1 N 0.1502(5) -0.2132(4) 0.6079(3) 0.0396(14) Uani 1 1 d . . . . .
F27 F 0.6944(5) 0.6767(5) 0.7674(4) 0.100(2) Uani 1 1 d . . . . .
N3 N 0.4232(5) 0.2029(4) 0.7839(3) 0.0411(14) Uani 1 1 d . . . . .
N5 N 0.2220(5) 0.2371(4) 0.6811(3) 0.0398(14) Uani 1 1 d . . . . .
N8 N 0.5449(6) 0.6711(5) 0.9104(4) 0.0569(18) Uani 1 1 d . . . . .
C9 C 0.2363(6) -0.0246(5) 0.7132(3) 0.0395(16) Uani 1 1 d . . . . .
H9 H 0.179832 -0.061391 0.728136 0.047 Uiso 1 1 calc R U . . .
N6 N 0.2868(5) 0.2979(4) 0.6597(3) 0.0452(15) Uani 1 1 d . . . . .
C8 C 0.2665(6) -0.0570(5) 0.6453(4) 0.0416(17) Uani 1 1 d . . . . .
O2 O 0.2076(6) -0.1126(4) 0.4920(3) 0.0726(19) Uani 1 1 d . . . . .
F23 F 0.5204(6) 1.0557(4) 0.8610(3) 0.113(3) Uani 1 1 d . . . . .
N7 N 0.4091(5) 0.7157(4) 0.8734(3) 0.0431(15) Uani 1 1 d . . . . .
F19 F 0.4515(9) 0.8250(7) 0.5245(5) 0.096(3) Uani 0.692(8) 1 d D U P A 1
F28 F 0.2855(9) 0.5080(5) 0.4977(3) 0.142(4) Uani 1 1 d . . . . .
C33 C 0.2938(6) 0.5260(5) 0.7811(3) 0.0404(16) Uani 1 1 d . . . . .
H33 H 0.242264 0.562214 0.798594 0.048 Uiso 1 1 calc R U . . .
F11 F -0.1963(6) 0.3553(7) 0.8211(4) 0.102(3) Uani 0.852(11) 1 d D . P B 1
C17 C 0.4321(7) 0.3370(5) 0.8535(4) 0.052(2) Uani 1 1 d . . . . .
H17 H 0.411706 0.390219 0.880553 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3567(7) -0.0038(5) 0.6250(4) 0.0443(18) Uani 1 1 d . . . . .
H13 H 0.378721 -0.025691 0.579055 0.053 Uiso 1 1 calc R U . . .
F24 F 0.6539(6) 0.9918(4) 0.8594(4) 0.116(3) Uani 1 1 d . . . . .
C10 C 0.2882(6) 0.0605(5) 0.7585(4) 0.0430(17) Uani 1 1 d . . . . .
H10 H 0.265918 0.082984 0.804298 0.052 Uiso 1 1 calc R U . . .
F13 F -0.1314(5) 0.5899(5) 0.8046(5) 0.129(3) Uani 1 1 d . . . . .
F30 F 0.2253(6) 0.4378(4) 0.5607(4) 0.122(3) Uani 1 1 d . . . . .
F26 F 0.7119(5) 0.7758(5) 0.7300(6) 0.151(4) Uani 1 1 d . . . . .
C38 C 0.4538(6) 0.6477(5) 0.8593(4) 0.0449(18) Uani 1 1 d . . . . .
C34 C 0.4116(6) 0.5587(5) 0.8030(4) 0.0420(17) Uani 1 1 d . . . . .
C7 C 0.2014(6) -0.1433(5) 0.5945(4) 0.0414(17) Uani 1 1 d . . . . .
C11 C 0.3726(6) 0.1141(4) 0.7383(4) 0.0393(16) Uani 1 1 d . . . . .
C53 C 0.4807(6) 0.8285(5) 0.6398(4) 0.0410(17) Uani 1 1 d . . . . .
C4 C 0.1072(7) -0.2582(5) 0.4865(4) 0.054(2) Uani 1 1 d . . . . .
C32 C 0.2542(7) 0.4392(5) 0.7330(4) 0.0453(18) Uani 1 1 d . . . . .
H32 H 0.174222 0.414891 0.718110 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4114(6) 0.0793(5) 0.6723(4) 0.0467(19) Uani 1 1 d . . . . .
F14 F -0.0003(6) 0.5201(5) 0.7713(6) 0.156(4) Uani 1 1 d . . . . .
C51 C 0.5118(6) 0.9269(5) 0.7627(4) 0.0408(17) Uani 1 1 d . . . . .
C52 C 0.5446(6) 0.9009(5) 0.6956(4) 0.0447(18) Uani 1 1 d . . . . .
H52 H 0.613804 0.934456 0.687947 0.054 Uiso 1 1 calc R U . . .
F16 F -0.0227(7) 0.9012(5) 0.9079(5) 0.140(3) Uani 1 1 d . . . . .
C58 C 0.3654(7) 0.5728(5) 0.6160(4) 0.0436(18) Uani 1 1 d . . . . .
C35 C 0.4884(6) 0.5079(5) 0.7729(4) 0.0475(19) Uani 1 1 d . . . . .
H35 H 0.568731 0.532337 0.785944 0.057 Uiso 1 1 calc R U . . .
O9 O 0.6082(6) 0.6212(5) 0.9143(4) 0.082(2) Uani 1 1 d . . . . .
F21 F 0.5105(10) 0.7212(6) 0.5336(5) 0.093(3) Uani 0.692(8) 1 d D U P A 1
C24 C -0.0133(7) 0.3239(6) 0.8036(4) 0.0496(19) Uani 1 1 d . . . . .
C56 C 0.5345(6) 0.6712(5) 0.6956(4) 0.0414(17) Uani 1 1 d . . . . .
C31 C 0.3294(6) 0.3881(4) 0.7067(4) 0.0417(17) Uani 1 1 d . . . . .
C2 C 0.0611(7) -0.2797(5) 0.5493(4) 0.0487(19) Uani 1 1 d . . . . .
C36 C 0.4478(7) 0.4238(5) 0.7251(4) 0.0490(19) Uani 1 1 d . . . . .
F15 F -0.1014(7) 0.5449(5) 0.6985(5) 0.137(3) Uani 1 1 d . . . . .
C43 C 0.5711(8) 0.7672(6) 0.9565(4) 0.058(2) Uani 1 1 d . . . . .
F17 F 0.0946(9) 0.9726(5) 0.8623(5) 0.164(4) Uani 1 1 d . . . . .
F25 F 0.7158(5) 0.6476(7) 0.6627(4) 0.152(4) Uani 1 1 d . . . . .
C28 C 0.1989(7) 0.1607(5) 0.6245(4) 0.054(2) Uani 1 1 d . . . . .
H28 H 0.154530 0.105678 0.623520 0.065 Uiso 1 1 calc R U . . .
F9 F 0.2981(7) 0.5361(6) 0.9733(5) 0.121(4) Uani 0.865(11) 1 d D . P C 1
F10 F -0.1934(7) 0.2209(6) 0.7690(8) 0.149(5) Uani 0.852(11) 1 d D . P B 1
F12 F -0.1576(7) 0.3104(8) 0.7183(4) 0.121(4) Uani 0.852(11) 1 d D . P B 1
C57 C 0.4825(7) 0.5981(5) 0.6348(4) 0.0496(19) Uani 1 1 d . . . . .
H57 H 0.529026 0.564607 0.605548 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5431(7) 0.3270(5) 0.8524(4) 0.053(2) Uani 1 1 d . . . . .
H16 H 0.611231 0.370762 0.877275 0.064 Uiso 1 1 calc R U . . .
C39 C 0.4528(7) 0.7855(5) 0.9457(4) 0.051(2) Uani 1 1 d . . . . .
F8 F 0.1463(10) 0.5720(5) 0.9597(6) 0.154(5) Uani 0.865(11) 1 d D . P C 1
C54 C 0.5274(8) 0.8067(6) 0.5691(4) 0.060(2) Uani 1 1 d D . . . .
C26 C 0.1480(7) 0.4244(5) 0.8909(4) 0.051(2) Uani 1 1 d . . . . .
C21 C 0.0445(19) 0.1874(18) 0.8736(9) 0.065(3) Uani 0.489(9) 1 d D U P D 1
C15 C 0.5346(6) 0.2430(5) 0.8089(4) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.596828 0.216050 0.797484 0.062 Uiso 1 1 calc R U . . .
C50 C 0.5861(7) 1.0107(5) 0.8197(5) 0.057(2) Uani 1 1 d . . . . .
C5 C 0.0165(9) -0.2646(7) 0.4309(5) 0.079(3) Uani 1 1 d . . . . .
H5A H -0.032814 -0.225347 0.452884 0.119 Uiso 1 1 calc R U . . .
H5B H -0.029978 -0.325968 0.408842 0.119 Uiso 1 1 calc R U . . .
H5C H 0.053552 -0.246658 0.394982 0.119 Uiso 1 1 calc R U . . .
C1 C -0.0528(7) -0.2557(6) 0.5669(5) 0.062(2) Uani 1 1 d . . . . .
H1A H -0.114937 -0.298521 0.530821 0.093 Uiso 1 1 calc R U . . .
H1B H -0.048400 -0.195919 0.568200 0.093 Uiso 1 1 calc R U . . .
H1C H -0.067874 -0.257277 0.613067 0.093 Uiso 1 1 calc R U . . .
F2 F -0.152(2) 0.0099(18) 0.6579(13) 0.181(11) Uani 0.489(9) 1 d D U P D 1
C25 C 0.0303(8) 0.3934(6) 0.8658(4) 0.059(2) Uani 1 1 d . . . . .
H25 H -0.021390 0.422425 0.893521 0.070 Uiso 1 1 calc R U . . .
C55 C 0.6664(7) 0.6930(6) 0.7126(5) 0.063(2) Uani 1 1 d . . . . .
C46 C 0.0408(7) 0.6670(6) 0.7764(5) 0.059(2) Uani 1 1 d . . . . .
F18 F 0.1475(9) 0.9445(6) 0.9466(5) 0.150(4) Uani 1 1 d . . . . .
C19 C -0.005(2) 0.0813(19) 0.7540(10) 0.075(2) Uani 0.489(9) 1 d D U P D 1
C30 C 0.3048(8) 0.2600(6) 0.5915(4) 0.059(2) Uani 1 1 d . . . . .
H30 H 0.348857 0.289035 0.565392 0.071 Uiso 1 1 calc R U . . .
C29 C 0.2479(8) 0.1722(6) 0.5674(4) 0.061(2) Uani 1 1 d . . . . .
H29 H 0.242971 0.128488 0.521337 0.074 Uiso 1 1 calc R U . . .
C41 C 0.3668(8) 0.7625(6) 0.9941(4) 0.068(3) Uani 1 1 d . . . . .
H41A H 0.288919 0.757663 0.974896 0.102 Uiso 1 1 calc R U . . .
H41B H 0.385841 0.809448 1.041459 0.102 Uiso 1 1 calc R U . . .
H41C H 0.371079 0.705889 0.996656 0.102 Uiso 1 1 calc R U . . .
C59 C 0.3167(9) 0.4899(6) 0.5489(5) 0.065(3) Uani 1 1 d . . . . .
C48 C 0.1030(8) 0.8269(5) 0.8379(4) 0.056(2) Uani 1 1 d . . . . .
F6 F -0.0841(12) 0.2015(13) 0.9604(9) 0.118(4) Uani 0.489(9) 1 d D U P D 1
C44 C 0.6136(9) 0.7814(8) 1.0320(5) 0.080(3) Uani 1 1 d . . . . .
H44A H 0.557607 0.743398 1.048628 0.121 Uiso 1 1 calc R U . . .
H44B H 0.622971 0.843725 1.062941 0.121 Uiso 1 1 calc R U . . .
H44C H 0.687530 0.766080 1.032860 0.121 Uiso 1 1 calc R U . . .
C20 C -0.032(2) 0.118(2) 0.8225(10) 0.069(3) Uani 0.489(9) 1 d D U P D 1
H20 H -0.104436 0.093864 0.833739 0.083 Uiso 0.489(9) 1 calc R U P D 1
F5 F 0.0671(15) 0.1571(12) 0.9745(10) 0.116(3) Uani 0.489(9) 1 d D U P D 1
C37 C 0.6346(7) 0.4048(7) 0.7078(6) 0.086(3) Uani 1 1 d . . . . .
H37A H 0.673248 0.359058 0.681789 0.128 Uiso 1 1 calc R U . . .
H37B H 0.658171 0.424820 0.758475 0.128 Uiso 1 1 calc R U . . .
H37C H 0.655808 0.455245 0.693247 0.128 Uiso 1 1 calc R U . . .
F7 F 0.1499(12) 0.4873(8) 1.0132(4) 0.157(6) Uani 0.865(11) 1 d D . P C 1
C14 C 0.5459(9) 0.0993(6) 0.5940(5) 0.083(3) Uani 1 1 d . . . . .
H14A H 0.484496 0.076502 0.554491 0.125 Uiso 1 1 calc R U . . .
H14B H 0.578598 0.050760 0.594575 0.125 Uiso 1 1 calc R U . . .
H14C H 0.605884 0.145799 0.588722 0.125 Uiso 1 1 calc R U . . .
C23 C -0.1421(8) 0.3026(7) 0.7789(5) 0.068(3) Uani 1 1 d D . . . .
F3 F -0.0459(15) -0.0658(12) 0.6790(14) 0.187(9) Uani 0.489(9) 1 d D U P D 1
C22 C 0.0242(16) 0.2108(13) 0.9483(9) 0.082(5) Uani 0.489(9) 1 d D U P D 1
C49 C 0.0729(12) 0.9081(9) 0.8844(7) 0.097(4) Uani 1 1 d . . . . .
C6 C 0.1938(8) -0.3098(6) 0.4519(5) 0.074(3) Uani 1 1 d . . . . .
H6A H 0.239700 -0.278992 0.425671 0.112 Uiso 1 1 calc R U . . .
H6B H 0.152812 -0.369662 0.419505 0.112 Uiso 1 1 calc R U . . .
H6C H 0.244312 -0.313760 0.488375 0.112 Uiso 1 1 calc R U . . .
C42 C 0.6642(8) 0.8163(6) 0.9264(5) 0.078(3) Uani 1 1 d . . . . .
H42A H 0.727764 0.787342 0.918797 0.116 Uiso 1 1 calc R U . . .
H42B H 0.692389 0.878022 0.959713 0.116 Uiso 1 1 calc R U . . .
H42C H 0.632349 0.815054 0.881452 0.116 Uiso 1 1 calc R U . . .
C40 C 0.4549(10) 0.8764(5) 0.9459(5) 0.076(3) Uani 1 1 d . . . . .
H40A H 0.495121 0.884452 0.907269 0.114 Uiso 1 1 calc R U . . .
H40B H 0.494802 0.922108 0.990960 0.114 Uiso 1 1 calc R U . . .
H40C H 0.376070 0.881504 0.939711 0.114 Uiso 1 1 calc R U . . .
C47 C 0.0236(8) 0.7451(6) 0.8224(6) 0.071(3) Uani 1 1 d . . . . .
H47 H -0.044250 0.743934 0.844638 0.086 Uiso 1 1 calc R U . . .
F4 F 0.0806(16) 0.2936(10) 0.9909(8) 0.120(4) Uani 0.489(9) 1 d D U P D 1
C3 C 0.0556(9) -0.3734(5) 0.5454(5) 0.068(3) Uani 1 1 d . . . . .
H3A H 0.024761 -0.380386 0.587030 0.102 Uiso 1 1 calc R U . . .
H3B H 0.132905 -0.383264 0.543853 0.102 Uiso 1 1 calc R U . . .
H3C H 0.005740 -0.416694 0.502747 0.102 Uiso 1 1 calc R U . . .
C27 C 0.1855(10) 0.5058(7) 0.9594(6) 0.086(3) Uani 1 1 d D . . . .
C45 C -0.0488(9) 0.5800(8) 0.7646(9) 0.095(4) Uani 1 1 d . . . . .
C18 C -0.0924(16) -0.0050(13) 0.7082(13) 0.101(4) Uani 0.489(9) 1 d D U P D 1
F1 F -0.1736(13) -0.0336(12) 0.7422(11) 0.141(7) Uani 0.489(9) 1 d D U P D 1
F20 F 0.6227(9) 0.8515(8) 0.5661(7) 0.136(5) Uani 0.692(8) 1 d D U P A 1
F02W F -0.0614(12) -0.0314(9) 0.6296(7) 0.100(5) Uani 0.511(9) 1 d D U P D 2
C0 C -0.0947(15) 0.0015(13) 0.6892(12) 0.101(4) Uani 0.511(9) 1 d D U P D 2
F02C F -0.1899(13) 0.0315(12) 0.6800(9) 0.104(5) Uani 0.511(9) 1 d D U P D 2
F9A F -0.1342(18) -0.0662(9) 0.7077(10) 0.124(6) Uani 0.511(9) 1 d D U P D 2
C60 C -0.009(2) 0.0770(18) 0.7478(10) 0.075(2) Uani 0.511(9) 1 d D U P D 2
C02Q C -0.025(2) 0.106(2) 0.8185(10) 0.069(3) Uani 0.511(9) 1 d D U P D 2
H02Q H -0.091214 0.074884 0.831492 0.083 Uiso 0.511(9) 1 calc R U P D 2
C61 C 0.0493(18) 0.1776(18) 0.8710(9) 0.065(3) Uani 0.511(9) 1 d D U P D 2
F02R F 0.0965(14) 0.2093(13) 0.9943(9) 0.116(3) Uani 0.511(9) 1 d D U P D 2
F0 F -0.0037(16) 0.2834(11) 0.9709(8) 0.120(4) Uani 0.511(9) 1 d D U P D 2
F02N F -0.0813(13) 0.1457(12) 0.9466(9) 0.118(4) Uani 0.511(9) 1 d D U P D 2
C62 C 0.0138(16) 0.2012(14) 0.9425(9) 0.086(5) Uani 0.511(9) 1 d D U P D 2
F39 F 0.257(4) 0.483(3) 0.996(3) 0.121(4) Uani 0.135(11) 1 d D . P C 2
F33 F 0.096(4) 0.520(5) 0.991(3) 0.157(6) Uani 0.135(11) 1 d D . P C 2
F32 F 0.238(5) 0.570(3) 0.943(3) 0.154(5) Uani 0.135(11) 1 d D . P C 2
F36 F 0.457(2) 0.7753(16) 0.5150(10) 0.096(3) Uani 0.308(8) 1 d D U P A 2
F38 F 0.590(2) 0.8902(14) 0.5676(17) 0.136(5) Uani 0.308(8) 1 d D U P A 2
F37 F 0.6095(19) 0.7682(14) 0.5659(10) 0.093(3) Uani 0.308(8) 1 d D U P A 2
F35 F -0.183(4) 0.355(3) 0.759(3) 0.121(4) Uani 0.148(11) 1 d D . P B 2
F34 F -0.171(5) 0.224(2) 0.728(2) 0.149(5) Uani 0.148(11) 1 d D . P B 2
F31 F -0.193(4) 0.294(3) 0.8327(18) 0.102(3) Uani 0.148(11) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O15 2.427(5) . ?
Gd1 O14 2.353(4) . ?
Gd1 O16 2.353(5) . ?
Gd1 O13 2.416(5) . ?
Gd1 O10 2.330(5) . ?
Gd1 O11 2.366(5) . ?
Gd1 O1 2.369(5) 1_565 ?
Gd1 O12 2.366(5) . ?
Cu1 O6 2.034(5) . ?
Cu1 O4 2.043(5) . ?
Cu1 O7 2.317(5) . ?
Cu1 O5 2.297(5) . ?
Cu1 N4 2.036(6) . ?
Cu1 N5 2.008(6) . ?
O15 C56 1.243(8) . ?
O14 C51 1.256(8) . ?
O16 C58 1.239(9) . ?
O13 C53 1.249(8) . ?
O10 N7 1.319(8) . ?
O6 C24 1.253(9) . ?
O4 C21 1.263(14) . ?
O4 C61 1.275(13) . ?
O11 C46 1.263(10) . ?
O7 C26 1.232(9) . ?
O1 N1 1.308(7) . ?
F22 C50 1.305(9) . ?
O8 C36 1.349(9) . ?
O8 C37 1.421(10) . ?
O12 C48 1.259(9) . ?
F29 C59 1.324(11) . ?
O5 C19 1.240(14) . ?
O5 C60 1.226(14) . ?
N4 N3 1.373(8) . ?
N4 C17 1.346(9) . ?
O3 C12 1.364(8) . ?
O3 C14 1.435(10) . ?
N2 O2 1.278(8) . ?
N2 C7 1.362(9) . ?
N2 C4 1.494(10) . ?
N1 C7 1.324(9) . ?
N1 C2 1.497(9) . ?
F27 C55 1.304(11) . ?
N3 C11 1.413(8) . ?
N3 C15 1.348(9) . ?
N5 N6 1.355(8) . ?
N5 C28 1.339(9) . ?
N8 C38 1.376(9) . ?
N8 O9 1.269(9) . ?
N8 C43 1.488(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.394(10) . ?
C9 C10 1.371(10) . ?
N6 C31 1.424(9) . ?
N6 C30 1.357(9) . ?
C8 C13 1.422(10) . ?
C8 C7 1.458(9) . ?
F23 C50 1.323(10) . ?
N7 C38 1.306(10) . ?
N7 C39 1.501(9) . ?
F19 C54 1.429(13) . ?
F28 C59 1.262(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.397(10) . ?
C33 C32 1.386(10) . ?
F11 C23 1.298(11) . ?
C17 H17 0.9500 . ?
C17 C16 1.384(11) . ?
C13 H13 0.9500 . ?
C13 C12 1.368(10) . ?
F24 C50 1.300(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(10) . ?
F13 C45 1.312(14) . ?
F30 C59 1.335(12) . ?
F26 C55 1.279(11) . ?
C38 C34 1.474(10) . ?
C34 C35 1.400(11) . ?
C11 C12 1.406(10) . ?
C53 C52 1.373(10) . ?
C53 C54 1.522(10) . ?
C4 C2 1.551(12) . ?
C4 C5 1.511(12) . ?
C4 C6 1.528(12) . ?
C32 H32 0.9500 . ?
C32 C31 1.371(10) . ?
F14 C45 1.310(13) . ?
C51 C52 1.384(10) . ?
C51 C50 1.519(10) . ?
C52 H52 0.9500 . ?
F16 C49 1.261(12) . ?
C58 C57 1.378(11) . ?
C58 C59 1.534(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.354(11) . ?
F21 C54 1.310(11) . ?
C24 C25 1.362(11) . ?
C24 C23 1.537(12) . ?
C56 C57 1.392(10) . ?
C56 C55 1.547(11) . ?
C31 C36 1.399(10) . ?
C2 C1 1.531(12) . ?
C2 C3 1.525(11) . ?
F15 C45 1.335(15) . ?
C43 C39 1.547(12) . ?
C43 C44 1.534(11) . ?
C43 C42 1.526(12) . ?
F17 C49 1.298(12) . ?
F25 C55 1.284(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(11) . ?
F9 C27 1.320(13) . ?
F10 C23 1.307(12) . ?
F12 C23 1.312(12) . ?
C57 H57 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.339(11) . ?
C39 C41 1.544(12) . ?
C39 C40 1.513(11) . ?
F8 C27 1.295(14) . ?
C54 F20 1.242(12) . ?
C54 F36 1.243(17) . ?
C54 F38 1.447(19) . ?
C54 F37 1.285(16) . ?
C26 C25 1.405(12) . ?
C26 C27 1.523(12) . ?
C21 C20 1.368(17) . ?
C21 C22 1.481(17) . ?
C15 H15 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
F2 C18 1.36(2) . ?
C25 H25 0.9500 . ?
C46 C47 1.366(13) . ?
C46 C45 1.540(13) . ?
F18 C49 1.387(16) . ?
C19 C20 1.396(18) . ?
C19 C18 1.531(19) . ?
C30 H30 0.9500 . ?
C30 C29 1.367(12) . ?
C29 H29 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C48 C49 1.477(13) . ?
C48 C47 1.404(12) . ?
F6 C22 1.323(17) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C20 H20 0.9500 . ?
F5 C22 1.381(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
F7 C27 1.314(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 F35 1.27(2) . ?
C23 F34 1.31(2) . ?
C23 F31 1.32(2) . ?
F3 C18 1.24(2) . ?
C22 F4 1.342(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C47 H47 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C27 F39 1.33(2) . ?
C27 F33 1.30(2) . ?
C27 F32 1.29(2) . ?
C18 F1 1.33(2) . ?
F02W C0 1.26(2) . ?
C0 F02C 1.38(2) . ?
C0 F9A 1.32(2) . ?
C0 C60 1.529(19) . ?
C60 C02Q 1.391(18) . ?
C02Q H02Q 0.9500 . ?
C02Q C61 1.386(16) . ?
C61 C62 1.480(17) . ?
F02R C62 1.381(17) . ?
F0 C62 1.350(19) . ?
F02N C62 1.331(17) . ?

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
O14 Gd1 O15 73.65(17) . . ?
O14 Gd1 O16 137.41(17) . . ?
O14 Gd1 O13 72.56(16) . . ?
O14 Gd1 O11 146.93(18) . . ?
O14 Gd1 O1 99.88(17) . 1_565 ?
O14 Gd1 O12 74.88(17) . . ?
O16 Gd1 O15 72.19(17) . . ?
O16 Gd1 O13 73.67(17) . . ?
O16 Gd1 O11 75.43(18) . . ?
O16 Gd1 O1 94.56(18) . 1_565 ?
O16 Gd1 O12 147.47(18) . . ?
O13 Gd1 O15 72.93(16) . . ?
O10 Gd1 O15 73.87(17) . . ?
O10 Gd1 O14 92.45(17) . . ?
O10 Gd1 O16 101.66(17) . . ?
O10 Gd1 O13 146.25(18) . . ?
O10 Gd1 O11 72.77(18) . . ?
O10 Gd1 O1 140.01(18) . 1_565 ?
O10 Gd1 O12 75.71(18) . . ?
O11 Gd1 O15 126.78(18) . . ?
O11 Gd1 O13 134.33(17) . . ?
O11 Gd1 O1 76.46(18) . 1_565 ?
O11 Gd1 O12 72.86(19) . . ?
O1 Gd1 O15 146.11(16) 1_565 . ?
O1 Gd1 O13 73.42(17) 1_565 . ?
O12 Gd1 O15 134.63(17) . . ?
O12 Gd1 O13 126.01(17) . . ?
O12 Gd1 O1 71.21(18) . 1_565 ?
O6 Cu1 O4 91.0(2) . . ?
O6 Cu1 O7 81.2(2) . . ?
O6 Cu1 O5 79.6(2) . . ?
O6 Cu1 N4 164.3(2) . . ?
O4 Cu1 O7 78.6(2) . . ?
O4 Cu1 O5 81.4(2) . . ?
O5 Cu1 O7 151.9(2) . . ?
N4 Cu1 O4 90.4(2) . . ?
N4 Cu1 O7 83.8(2) . . ?
N4 Cu1 O5 116.0(2) . . ?
N5 Cu1 O6 89.5(2) . . ?
N5 Cu1 O4 166.1(2) . . ?
N5 Cu1 O7 115.2(2) . . ?
N5 Cu1 O5 85.1(2) . . ?
N5 Cu1 N4 92.8(2) . . ?
C56 O15 Gd1 131.6(5) . . ?
C51 O14 Gd1 133.8(4) . . ?
C58 O16 Gd1 133.4(4) . . ?
C53 O13 Gd1 130.8(4) . . ?
N7 O10 Gd1 134.9(4) . . ?
C24 O6 Cu1 127.0(5) . . ?
C21 O4 Cu1 126.4(11) . . ?
C61 O4 Cu1 126.2(10) . . ?
C46 O11 Gd1 134.0(6) . . ?
C26 O7 Cu1 121.8(5) . . ?
N1 O1 Gd1 135.1(4) . 1_545 ?
C36 O8 C37 117.0(7) . . ?
C48 O12 Gd1 135.4(5) . . ?
C19 O5 Cu1 119.7(11) . . ?
C60 O5 Cu1 124.4(11) . . ?
N3 N4 Cu1 128.4(4) . . ?
C17 N4 Cu1 125.7(5) . . ?
C17 N4 N3 104.5(6) . . ?
C12 O3 C14 116.3(6) . . ?
O2 N2 C7 125.2(6) . . ?
O2 N2 C4 122.1(6) . . ?
C7 N2 C4 112.5(6) . . ?
O1 N1 C7 125.8(6) . . ?
O1 N1 C2 119.9(6) . . ?
C7 N1 C2 113.3(6) . . ?
N4 N3 C11 120.8(6) . . ?
C15 N3 N4 110.0(6) . . ?
C15 N3 C11 129.1(7) . . ?
N6 N5 Cu1 128.7(4) . . ?
C28 N5 Cu1 125.4(5) . . ?
C28 N5 N6 105.0(6) . . ?
C38 N8 C43 111.6(7) . . ?
O9 N8 C38 125.3(7) . . ?
O9 N8 C43 122.7(7) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.8(6) . . ?
N5 N6 C31 121.2(6) . . ?
N5 N6 C30 111.1(6) . . ?
C30 N6 C31 127.7(7) . . ?
C9 C8 C13 119.7(6) . . ?
C9 C8 C7 119.6(6) . . ?
C13 C8 C7 120.6(6) . . ?
O10 N7 C39 119.9(6) . . ?
C38 N7 O10 126.4(6) . . ?
C38 N7 C39 112.8(6) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 118.1(7) . . ?
N4 C17 H17 124.5 . . ?
N4 C17 C16 111.0(7) . . ?
C16 C17 H17 124.5 . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.4(7) . . ?
C12 C13 H13 120.3 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.9(7) . . ?
C11 C10 H10 119.6 . . ?
N8 C38 C34 124.6(7) . . ?
N7 C38 N8 107.5(7) . . ?
N7 C38 C34 127.7(7) . . ?
C33 C34 C38 118.7(7) . . ?
C33 C34 C35 120.9(7) . . ?
C35 C34 C38 120.4(7) . . ?
N2 C7 C8 125.4(6) . . ?
N1 C7 N2 107.1(6) . . ?
N1 C7 C8 127.3(7) . . ?
C10 C11 N3 120.9(6) . . ?
C10 C11 C12 119.8(6) . . ?
C12 C11 N3 119.3(6) . . ?
O13 C53 C52 128.6(7) . . ?
O13 C53 C54 114.4(6) . . ?
C52 C53 C54 117.0(6) . . ?
N2 C4 C2 100.4(6) . . ?
N2 C4 C5 110.5(8) . . ?
N2 C4 C6 106.0(7) . . ?
C5 C4 C2 115.3(7) . . ?
C5 C4 C6 110.1(7) . . ?
C6 C4 C2 113.7(8) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.5(7) . . ?
C31 C32 H32 119.7 . . ?
O3 C12 C13 124.4(7) . . ?
O3 C12 C11 115.4(6) . . ?
C13 C12 C11 120.1(6) . . ?
O14 C51 C52 127.6(7) . . ?
O14 C51 C50 114.5(7) . . ?
C52 C51 C50 118.0(6) . . ?
C53 C52 C51 122.4(7) . . ?
C53 C52 H52 118.8 . . ?
C51 C52 H52 118.8 . . ?
O16 C58 C57 129.2(7) . . ?
O16 C58 C59 113.3(7) . . ?
C57 C58 C59 117.5(8) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(7) . . ?
C36 C35 H35 120.1 . . ?
O6 C24 C25 129.6(8) . . ?
O6 C24 C23 112.4(7) . . ?
C25 C24 C23 117.9(8) . . ?
O15 C56 C57 127.5(7) . . ?
O15 C56 C55 114.8(7) . . ?
C57 C56 C55 117.7(7) . . ?
C32 C31 N6 119.7(7) . . ?
C32 C31 C36 120.7(7) . . ?
C36 C31 N6 119.5(7) . . ?
N1 C2 C4 99.6(6) . . ?
N1 C2 C1 106.0(6) . . ?
N1 C2 C3 110.3(6) . . ?
C1 C2 C4 113.5(7) . . ?
C3 C2 C4 115.9(7) . . ?
C3 C2 C1 110.5(7) . . ?
O8 C36 C35 124.7(7) . . ?
O8 C36 C31 115.6(7) . . ?
C35 C36 C31 119.7(7) . . ?
N8 C43 C39 99.7(6) . . ?
N8 C43 C44 110.1(8) . . ?
N8 C43 C42 107.5(8) . . ?
C44 C43 C39 115.9(8) . . ?
C42 C43 C39 112.8(8) . . ?
C42 C43 C44 110.1(7) . . ?
N5 C28 H28 124.3 . . ?
N5 C28 C29 111.3(7) . . ?
C29 C28 H28 124.3 . . ?
C58 C57 C56 121.8(7) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C17 C16 H16 127.1 . . ?
C15 C16 C17 105.8(7) . . ?
C15 C16 H16 127.1 . . ?
N7 C39 C43 99.6(6) . . ?
N7 C39 C41 105.3(6) . . ?
N7 C39 C40 110.1(6) . . ?
C41 C39 C43 114.3(7) . . ?
C40 C39 C43 116.1(8) . . ?
C40 C39 C41 110.3(8) . . ?
F19 C54 C53 106.3(8) . . ?
F21 C54 F19 98.9(8) . . ?
F21 C54 C53 112.7(7) . . ?
F20 C54 F19 102.9(10) . . ?
F20 C54 C53 118.8(9) . . ?
F20 C54 F21 114.3(9) . . ?
F36 C54 C53 117.6(14) . . ?
F36 C54 F38 102.9(14) . . ?
F36 C54 F37 115.0(13) . . ?
F38 C54 C53 106.6(14) . . ?
F37 C54 C53 112.3(10) . . ?
F37 C54 F38 99.7(13) . . ?
O7 C26 C25 125.8(7) . . ?
O7 C26 C27 116.4(8) . . ?
C25 C26 C27 117.7(8) . . ?
O4 C21 C20 128.1(14) . . ?
O4 C21 C22 112.3(14) . . ?
C20 C21 C22 118.9(13) . . ?
N3 C15 H15 125.6 . . ?
C16 C15 N3 108.8(7) . . ?
C16 C15 H15 125.6 . . ?
F22 C50 F23 105.0(8) . . ?
F22 C50 C51 115.2(7) . . ?
F23 C50 C51 109.8(7) . . ?
F24 C50 F22 107.8(7) . . ?
F24 C50 F23 107.3(8) . . ?
F24 C50 C51 111.3(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 . . ?
C24 C25 C26 123.3(8) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
F27 C55 C56 110.9(8) . . ?
F26 C55 F27 104.7(9) . . ?
F26 C55 C56 111.4(8) . . ?
F26 C55 F25 109.6(10) . . ?
F25 C55 F27 105.7(9) . . ?
F25 C55 C56 114.1(8) . . ?
O11 C46 C47 128.9(8) . . ?
O11 C46 C45 112.5(9) . . ?
C47 C46 C45 118.6(9) . . ?
O5 C19 C20 130.6(14) . . ?
O5 C19 C18 116.6(15) . . ?
C20 C19 C18 112.8(13) . . ?
N6 C30 H30 126.3 . . ?
N6 C30 C29 107.3(7) . . ?
C29 C30 H30 126.3 . . ?
C28 C29 H29 127.4 . . ?
C30 C29 C28 105.3(7) . . ?
C30 C29 H29 127.4 . . ?
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 . . ?
F29 C59 F30 103.9(8) . . ?
F29 C59 C58 114.1(8) . . ?
F28 C59 F29 107.9(8) . . ?
F28 C59 F30 107.4(10) . . ?
F28 C59 C58 112.9(8) . . ?
F30 C59 C58 110.1(8) . . ?
O12 C48 C49 115.4(8) . . ?
O12 C48 C47 126.5(8) . . ?
C47 C48 C49 118.0(9) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C21 C20 C19 120.8(15) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
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 . . ?
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 . . ?
F11 C23 C24 114.3(8) . . ?
F11 C23 F10 108.5(9) . . ?
F11 C23 F12 105.3(9) . . ?
F10 C23 C24 111.3(9) . . ?
F10 C23 F12 106.6(10) . . ?
F12 C23 C24 110.3(8) . . ?
F35 C23 C24 121(3) . . ?
F35 C23 F34 108(2) . . ?
F35 C23 F31 108(2) . . ?
F34 C23 C24 108(3) . . ?
F34 C23 F31 106(2) . . ?
F31 C23 C24 105(2) . . ?
F6 C22 C21 116.2(18) . . ?
F6 C22 F5 106.2(13) . . ?
F6 C22 F4 106.6(14) . . ?
F5 C22 C21 108.9(17) . . ?
F4 C22 C21 113.8(14) . . ?
F4 C22 F5 104.3(15) . . ?
F16 C49 F17 111.4(10) . . ?
F16 C49 F18 100.9(10) . . ?
F16 C49 C48 118.9(12) . . ?
F17 C49 F18 100.9(13) . . ?
F17 C49 C48 113.9(8) . . ?
F18 C49 C48 108.2(10) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 . . ?
C46 C47 C48 122.2(8) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
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 . . ?
F9 C27 C26 112.7(9) . . ?
F8 C27 F9 105.9(10) . . ?
F8 C27 C26 113.3(11) . . ?
F8 C27 F7 106.8(10) . . ?
F7 C27 F9 106.8(11) . . ?
F7 C27 C26 110.9(10) . . ?
F39 C27 C26 104(2) . . ?
F33 C27 C26 109(3) . . ?
F33 C27 F39 112(2) . . ?
F32 C27 C26 107(3) . . ?
F32 C27 F39 112(2) . . ?
F32 C27 F33 114(2) . . ?
F13 C45 F15 105.1(10) . . ?
F13 C45 C46 114.2(11) . . ?
F14 C45 F13 110.1(11) . . ?
F14 C45 F15 105.7(13) . . ?
F14 C45 C46 111.5(9) . . ?
F15 C45 C46 109.7(10) . . ?
F2 C18 C19 109(2) . . ?
F3 C18 F2 109(2) . . ?
F3 C18 C19 112.1(18) . . ?
F3 C18 F1 108.4(17) . . ?
F1 C18 F2 103.7(15) . . ?
F1 C18 C19 114.4(18) . . ?
F02W C0 F02C 108(2) . . ?
F02W C0 F9A 105.5(18) . . ?
F02W C0 C60 117.9(14) . . ?
F02C C0 C60 108.1(18) . . ?
F9A C0 F02C 104.7(17) . . ?
F9A C0 C60 112(2) . . ?
O5 C60 C0 112.6(14) . . ?
O5 C60 C02Q 124.1(14) . . ?
C02Q C60 C0 123.3(13) . . ?
C60 C02Q H02Q 118.4 . . ?
C61 C02Q C60 123.2(14) . . ?
C61 C02Q H02Q 118.4 . . ?
O4 C61 C02Q 130.5(13) . . ?
O4 C61 C62 114.1(13) . . ?
C02Q C61 C62 115.3(12) . . ?
F02R C62 C61 114.8(16) . . ?
F0 C62 C61 114.6(17) . . ?
F0 C62 F02R 98.5(16) . . ?
F02N C62 C61 114.1(15) . . ?
F02N C62 F02R 107.2(15) . . ?
F02N C62 F0 106.3(16) . . ?

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
Gd1 O15 C56 C57 -18.2(11) . . . . ?
Gd1 O15 C56 C55 163.5(5) . . . . ?
Gd1 O14 C51 C52 11.5(12) . . . . ?
Gd1 O14 C51 C50 -167.2(5) . . . . ?
Gd1 O16 C58 C57 14.4(13) . . . . ?
Gd1 O16 C58 C59 -165.2(6) . . . . ?
Gd1 O13 C53 C52 -18.7(12) . . . . ?
Gd1 O13 C53 C54 160.8(5) . . . . ?
Gd1 O10 N7 C38 -80.2(9) . . . . ?
Gd1 O10 N7 C39 111.6(7) . . . . ?
Gd1 O11 C46 C47 5.8(15) . . . . ?
Gd1 O11 C46 C45 -174.3(7) . . . . ?
Gd1 O1 N1 C7 -78.9(9) 1_545 . . . ?
Gd1 O1 N1 C2 112.9(6) 1_545 . . . ?
Gd1 O12 C48 C49 -175.8(7) . . . . ?
Gd1 O12 C48 C47 1.3(14) . . . . ?
Cu1 O6 C24 C25 23.2(13) . . . . ?
Cu1 O6 C24 C23 -159.9(6) . . . . ?
Cu1 O4 C21 C20 29(5) . . . . ?
Cu1 O4 C21 C22 -160.3(13) . . . . ?
Cu1 O4 C61 C02Q 19(5) . . . . ?
Cu1 O4 C61 C62 -156.9(14) . . . . ?
Cu1 O7 C26 C25 -24.1(12) . . . . ?
Cu1 O7 C26 C27 159.5(7) . . . . ?
Cu1 O5 C19 C20 -15(6) . . . . ?
Cu1 O5 C19 C18 166.0(18) . . . . ?
Cu1 O5 C60 C0 153.6(16) . . . . ?
Cu1 O5 C60 C02Q -29(5) . . . . ?
Cu1 N4 N3 C11 -15.7(9) . . . . ?
Cu1 N4 N3 C15 166.1(5) . . . . ?
Cu1 N4 C17 C16 -166.4(6) . . . . ?
Cu1 N5 N6 C31 -9.7(10) . . . . ?
Cu1 N5 N6 C30 168.8(6) . . . . ?
Cu1 N5 C28 C29 -170.1(6) . . . . ?
O15 C56 C57 C58 0.8(13) . . . . ?
O15 C56 C55 F27 68.5(10) . . . . ?
O15 C56 C55 F26 -47.6(12) . . . . ?
O15 C56 C55 F25 -172.3(9) . . . . ?
O14 C51 C52 C53 4.2(13) . . . . ?
O14 C51 C50 F22 -158.0(8) . . . . ?
O14 C51 C50 F23 -39.7(11) . . . . ?
O14 C51 C50 F24 78.9(10) . . . . ?
O16 C58 C57 C56 1.7(14) . . . . ?
O16 C58 C59 F29 -162.2(8) . . . . ?
O16 C58 C59 F28 74.2(11) . . . . ?
O16 C58 C59 F30 -45.8(11) . . . . ?
O13 C53 C52 C51 0.2(13) . . . . ?
O13 C53 C54 F19 69.4(9) . . . . ?
O13 C53 C54 F21 -37.9(12) . . . . ?
O13 C53 C54 F20 -175.5(11) . . . . ?
O13 C53 C54 F36 34.8(17) . . . . ?
O13 C53 C54 F38 149.5(13) . . . . ?
O13 C53 C54 F37 -102.2(14) . . . . ?
O10 N7 C38 N8 178.7(6) . . . . ?
O10 N7 C38 C34 -6.0(12) . . . . ?
O10 N7 C39 C43 -163.9(6) . . . . ?
O10 N7 C39 C41 77.4(8) . . . . ?
O10 N7 C39 C40 -41.5(10) . . . . ?
O6 C24 C25 C26 2.7(15) . . . . ?
O6 C24 C23 F11 -176.9(9) . . . . ?
O6 C24 C23 F10 59.7(12) . . . . ?
O6 C24 C23 F12 -58.5(11) . . . . ?
O6 C24 C23 F35 -109(3) . . . . ?
O6 C24 C23 F34 16(3) . . . . ?
O6 C24 C23 F31 129(2) . . . . ?
O4 C21 C20 C19 3(7) . . . . ?
O4 C21 C22 F6 153(2) . . . . ?
O4 C21 C22 F5 -87(3) . . . . ?
O4 C21 C22 F4 28(3) . . . . ?
O4 C61 C62 F02R -54(3) . . . . ?
O4 C61 C62 F0 59(3) . . . . ?
O4 C61 C62 F02N -179(3) . . . . ?
O11 C46 C47 C48 -2.3(17) . . . . ?
O11 C46 C45 F13 176.1(10) . . . . ?
O11 C46 C45 F14 50.5(15) . . . . ?
O11 C46 C45 F15 -66.2(12) . . . . ?
O7 C26 C25 C24 0.6(15) . . . . ?
O7 C26 C27 F9 5.0(16) . . . . ?
O7 C26 C27 F8 125.3(12) . . . . ?
O7 C26 C27 F7 -114.6(12) . . . . ?
O7 C26 C27 F39 -50(3) . . . . ?
O7 C26 C27 F33 -169(3) . . . . ?
O7 C26 C27 F32 68(3) . . . . ?
O1 N1 C7 N2 177.5(6) . . . . ?
O1 N1 C7 C8 -7.4(12) . . . . ?
O1 N1 C2 C4 -165.3(6) . . . . ?
O1 N1 C2 C1 76.7(8) . . . . ?
O1 N1 C2 C3 -43.0(9) . . . . ?
O12 C48 C49 F16 176.8(11) . . . . ?
O12 C48 C49 F17 42.2(17) . . . . ?
O12 C48 C49 F18 -69.1(11) . . . . ?
O12 C48 C47 C46 -1.3(16) . . . . ?
O5 C19 C20 C21 -9(8) . . . . ?
O5 C19 C18 F2 -70(4) . . . . ?
O5 C19 C18 F3 51(4) . . . . ?
O5 C19 C18 F1 175(3) . . . . ?
O5 C60 C02Q C61 6(7) . . . . ?
N4 N3 C11 C10 -55.2(10) . . . . ?
N4 N3 C11 C12 126.7(8) . . . . ?
N4 N3 C15 C16 0.0(9) . . . . ?
N4 C17 C16 C15 -0.6(10) . . . . ?
N2 C4 C2 N1 -24.4(7) . . . . ?
N2 C4 C2 C1 87.8(7) . . . . ?
N2 C4 C2 C3 -142.6(7) . . . . ?
N3 N4 C17 C16 0.6(9) . . . . ?
N3 C11 C12 O3 2.2(11) . . . . ?
N3 C11 C12 C13 -174.2(7) . . . . ?
N5 N6 C31 C32 -64.7(10) . . . . ?
N5 N6 C31 C36 115.8(8) . . . . ?
N5 N6 C30 C29 1.3(10) . . . . ?
N5 C28 C29 C30 0.9(11) . . . . ?
N8 C38 C34 C33 144.2(8) . . . . ?
N8 C38 C34 C35 -35.2(11) . . . . ?
N8 C43 C39 N7 -27.3(7) . . . . ?
N8 C43 C39 C41 84.4(7) . . . . ?
N8 C43 C39 C40 -145.3(7) . . . . ?
C9 C8 C13 C12 -1.0(12) . . . . ?
C9 C8 C7 N2 142.3(8) . . . . ?
C9 C8 C7 N1 -31.9(12) . . . . ?
C9 C10 C11 N3 177.6(7) . . . . ?
C9 C10 C11 C12 -4.2(12) . . . . ?
N6 N5 C28 C29 -0.1(10) . . . . ?
N6 C31 C36 O8 3.2(11) . . . . ?
N6 C31 C36 C35 -176.2(7) . . . . ?
N6 C30 C29 C28 -1.3(10) . . . . ?
C8 C9 C10 C11 -1.7(12) . . . . ?
C8 C13 C12 O3 178.9(8) . . . . ?
C8 C13 C12 C11 -4.9(12) . . . . ?
O2 N2 C7 N1 179.6(7) . . . . ?
O2 N2 C7 C8 4.4(13) . . . . ?
O2 N2 C4 C2 -164.6(7) . . . . ?
O2 N2 C4 C5 -42.4(11) . . . . ?
O2 N2 C4 C6 76.9(10) . . . . ?
N7 C38 C34 C33 -30.4(11) . . . . ?
N7 C38 C34 C35 150.1(8) . . . . ?
C33 C34 C35 C36 -4.3(11) . . . . ?
C33 C32 C31 N6 177.3(7) . . . . ?
C33 C32 C31 C36 -3.2(12) . . . . ?
C17 N4 N3 C11 177.8(7) . . . . ?
C17 N4 N3 C15 -0.4(8) . . . . ?
C17 C16 C15 N3 0.3(10) . . . . ?
C13 C8 C7 N2 -34.5(12) . . . . ?
C13 C8 C7 N1 151.3(8) . . . . ?
C10 C9 C8 C13 4.4(11) . . . . ?
C10 C9 C8 C7 -172.4(7) . . . . ?
C10 C11 C12 O3 -175.9(7) . . . . ?
C10 C11 C12 C13 7.6(12) . . . . ?
C38 N8 C43 C39 23.7(8) . . . . ?
C38 N8 C43 C44 146.0(8) . . . . ?
C38 N8 C43 C42 -94.1(9) . . . . ?
C38 N7 C39 C43 26.4(8) . . . . ?
C38 N7 C39 C41 -92.3(8) . . . . ?
C38 N7 C39 C40 148.8(8) . . . . ?
C38 C34 C35 C36 175.1(7) . . . . ?
C34 C33 C32 C31 -1.6(11) . . . . ?
C34 C35 C36 O8 -179.8(7) . . . . ?
C34 C35 C36 C31 -0.6(12) . . . . ?
C7 N2 C4 C2 19.9(8) . . . . ?
C7 N2 C4 C5 142.1(8) . . . . ?
C7 N2 C4 C6 -98.6(8) . . . . ?
C7 N1 C2 C4 25.1(8) . . . . ?
C7 N1 C2 C1 -92.9(8) . . . . ?
C7 N1 C2 C3 147.4(7) . . . . ?
C7 C8 C13 C12 175.7(7) . . . . ?
C11 N3 C15 C16 -177.9(7) . . . . ?
C4 N2 C7 N1 -5.1(9) . . . . ?
C4 N2 C7 C8 179.7(7) . . . . ?
C32 C33 C34 C38 -174.1(7) . . . . ?
C32 C33 C34 C35 5.4(11) . . . . ?
C32 C31 C36 O8 -176.4(7) . . . . ?
C32 C31 C36 C35 4.3(12) . . . . ?
C52 C53 C54 F19 -111.1(9) . . . . ?
C52 C53 C54 F21 141.7(9) . . . . ?
C52 C53 C54 F20 4.1(15) . . . . ?
C52 C53 C54 F36 -145.7(15) . . . . ?
C52 C53 C54 F38 -30.9(15) . . . . ?
C52 C53 C54 F37 77.3(15) . . . . ?
C52 C51 C50 F22 23.2(12) . . . . ?
C52 C51 C50 F23 141.5(8) . . . . ?
C52 C51 C50 F24 -99.9(9) . . . . ?
O9 N8 C38 N7 179.1(8) . . . . ?
O9 N8 C38 C34 3.6(13) . . . . ?
O9 N8 C43 C39 -163.5(8) . . . . ?
O9 N8 C43 C44 -41.2(11) . . . . ?
O9 N8 C43 C42 78.7(10) . . . . ?
C31 N6 C30 C29 179.8(8) . . . . ?
C2 N1 C7 N2 -13.6(9) . . . . ?
C2 N1 C7 C8 161.5(7) . . . . ?
C43 N8 C38 N7 -8.3(9) . . . . ?
C43 N8 C38 C34 176.1(7) . . . . ?
C28 N5 N6 C31 -179.3(7) . . . . ?
C28 N5 N6 C30 -0.8(9) . . . . ?
C57 C58 C59 F29 18.1(12) . . . . ?
C57 C58 C59 F28 -105.5(11) . . . . ?
C57 C58 C59 F30 134.5(9) . . . . ?
C57 C56 C55 F27 -109.9(9) . . . . ?
C57 C56 C55 F26 134.0(10) . . . . ?
C57 C56 C55 F25 9.3(13) . . . . ?
C39 N7 C38 N8 -12.4(9) . . . . ?
C39 N7 C38 C34 162.9(7) . . . . ?
C54 C53 C52 C51 -179.3(8) . . . . ?
C15 N3 C11 C10 122.6(9) . . . . ?
C15 N3 C11 C12 -55.6(11) . . . . ?
C50 C51 C52 C53 -177.2(8) . . . . ?
C5 C4 C2 N1 -143.1(7) . . . . ?
C5 C4 C2 C1 -30.9(10) . . . . ?
C5 C4 C2 C3 98.6(9) . . . . ?
C25 C24 C23 F11 0.4(14) . . . . ?
C25 C24 C23 F10 -123.0(11) . . . . ?
C25 C24 C23 F12 118.9(10) . . . . ?
C25 C24 C23 F35 69(3) . . . . ?
C25 C24 C23 F34 -166(3) . . . . ?
C25 C24 C23 F31 -54(3) . . . . ?
C25 C26 C27 F9 -171.7(11) . . . . ?
C25 C26 C27 F8 -51.5(14) . . . . ?
C25 C26 C27 F7 68.6(14) . . . . ?
C25 C26 C27 F39 133(3) . . . . ?
C25 C26 C27 F33 14(3) . . . . ?
C25 C26 C27 F32 -109(3) . . . . ?
C55 C56 C57 C58 179.0(7) . . . . ?
C30 N6 C31 C32 117.0(9) . . . . ?
C30 N6 C31 C36 -62.5(11) . . . . ?
C59 C58 C57 C56 -178.7(8) . . . . ?
C44 C43 C39 N7 -145.4(7) . . . . ?
C44 C43 C39 C41 -33.6(10) . . . . ?
C44 C43 C39 C40 96.6(9) . . . . ?
C20 C21 C22 F6 -36(4) . . . . ?
C20 C21 C22 F5 84(4) . . . . ?
C20 C21 C22 F4 -160(3) . . . . ?
C20 C19 C18 F2 111(4) . . . . ?
C20 C19 C18 F3 -128(4) . . . . ?
C20 C19 C18 F1 -4(4) . . . . ?
C37 O8 C36 C35 -3.9(13) . . . . ?
C37 O8 C36 C31 176.8(8) . . . . ?
C14 O3 C12 C13 -7.8(13) . . . . ?
C14 O3 C12 C11 175.9(8) . . . . ?
C23 C24 C25 C26 -174.1(8) . . . . ?
C22 C21 C20 C19 -166(4) . . . . ?
C49 C48 C47 C46 175.8(10) . . . . ?
C6 C4 C2 N1 88.3(7) . . . . ?
C6 C4 C2 C1 -159.4(7) . . . . ?
C6 C4 C2 C3 -29.9(10) . . . . ?
C42 C43 C39 N7 86.5(8) . . . . ?
C42 C43 C39 C41 -161.8(7) . . . . ?
C42 C43 C39 C40 -31.5(10) . . . . ?
C47 C46 C45 F13 -4.0(16) . . . . ?
C47 C46 C45 F14 -129.7(12) . . . . ?
C47 C46 C45 F15 113.6(12) . . . . ?
C47 C48 C49 F16 -0.7(17) . . . . ?
C47 C48 C49 F17 -135.2(12) . . . . ?
C47 C48 C49 F18 113.5(12) . . . . ?
C27 C26 C25 C24 177.0(9) . . . . ?
C45 C46 C47 C48 177.8(10) . . . . ?
C18 C19 C20 C21 170(3) . . . . ?
F02W C0 C60 O5 12(4) . . . . ?
F02W C0 C60 C02Q -166(4) . . . . ?
C0 C60 C02Q C61 -176(3) . . . . ?
F02C C0 C60 O5 -111(3) . . . . ?
F02C C0 C60 C02Q 71(4) . . . . ?
F9A C0 C60 O5 134(3) . . . . ?
F9A C0 C60 C02Q -43(5) . . . . ?
C60 C02Q C61 O4 0(7) . . . . ?
C60 C02Q C61 C62 177(4) . . . . ?
C02Q C61 C62 F02R 129(3) . . . . ?
C02Q C61 C62 F0 -118(3) . . . . ?
C02Q C61 C62 F02N 5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu-dy
_database_code_depnum_ccdc_archive 'CCDC 2374717'
loop_
_audit_author_name
_audit_author_address
'Jiamin Chu'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2024-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0447(7)
_cell_length_b                   16.7040(10)
_cell_length_c                   20.5482(13)
_cell_angle_alpha                111.440(3)
_cell_angle_beta                 92.035(4)
_cell_angle_gamma                102.735(4)
_cell_volume                     3722.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      78.72
_cell_measurement_theta_min      3.79
_shelx_estimated_absorpt_T_max   0.207
_shelx_estimated_absorpt_T_min   0.107
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9895
_reflns_number_total             13021
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         4.287
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.1011
_refine_ls_restrained_S_all      1.072
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT971_cu-dy               
;
PROBLEM: Check Calcd Resid. Dens.  0.39Ang From Cu1             4.59 eA-3  
RESPONSE: The presence of significant heavy atom effects in metal atoms
 has led to such warnings.
;
_vrf_PLAT973_cu-dy               
;
PROBLEM: Check Calcd Positive Resid. Density on       Dy1       4.02 eA-3  
RESPONSE: The presence of significant heavy atom effects in metal atoms
 has led to such warnings.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu-tb
_database_code_depnum_ccdc_archive 'CCDC 2374716'
loop_
_audit_author_name
_audit_author_address
'Jiamin Chu'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2024-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H47 Cu F30 N8 O16 Tb'
_chemical_formula_sum            'C59 H47 Cu F30 N8 O16 Tb'
_chemical_formula_weight         1916.50
_chemical_melting_point          ?
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'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9960(6)
_cell_length_b                   16.6031(7)
_cell_length_c                   20.3772(10)
_cell_angle_alpha                110.962(4)
_cell_angle_beta                 92.013(4)
_cell_angle_gamma                102.791(4)
_cell_volume                     3666.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17809
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9960
_cell_measurement_theta_min      1.9150
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.447
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            57462
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.755
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -43.00   0.50    3.50    --   -5.60 -57.00 120.00   54
  2  ω     -5.00  79.00   0.50    3.50    --    6.38  77.00 120.00  168
  3  ω     -8.00  79.00   0.50    3.50    --    6.38  38.00  60.00  174
  4  ω     -9.00  16.00   0.50    3.50    --    6.38  57.00-180.00   50
  5  ω    -18.00   8.00   0.50    3.50    --   -5.60 -99.00 -30.00   52
  6  ω    -18.00  40.00   0.50    3.50    --    6.38 -99.00 -60.00  116
  7  ω    -11.00  37.00   0.50    3.50    --    6.38 -99.00 -30.00   96
  8  ω    -49.00  20.00   0.50    3.50    --    6.38 -38.00-150.00  138
  9  ω     -4.00  21.00   0.50    3.50    --    6.24 -38.00-120.00   50
 10  ω    -81.00  10.00   0.50    3.50    --   -5.54 -19.00 150.00  182
 11  ω    -67.00 -16.00   0.50    3.50    --    6.24 -38.00  90.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10458
_reflns_number_total             12912
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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)'
_refine_diff_density_max         4.948
_refine_diff_density_min         -1.935
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1184
_refine_ls_number_reflns         12912
_refine_ls_number_restraints     233
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.1082
_refine_ls_restrained_S_all      1.103
_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)+(0.1125P)²+53.7710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2632
_refine_ls_wR_factor_ref         0.2758
_refine_special_details          ?
_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
 Cu1-O5 \\sim Cu1-O17
 with sigma of 0.02
 Cu1-O4 \\sim Cu1-O00S
 with sigma of 0.02
 O5-C21 \\sim O17-C02L
 with sigma of 0.02
 O4-C19 \\sim O00S-C61
 with sigma of 0.02
 C21-C20 \\sim C02L-C60
 with sigma of 0.02
 C21-C22 \\sim C02L-C0
 with sigma of 0.02
 F6-C22 \\sim F02M-C0
 with sigma of 0.02
 C19-C20 \\sim C61-C60
 with sigma of 0.02
 C19-C18 \\sim C61-C62
 with sigma of 0.02
 F5-C22 \\sim F0-C0
 with sigma of 0.02
 C18-F1 \\sim C62-F40A
 with sigma of 0.02
 C18-F2 \\sim C62-F41A
 with sigma of 0.02
 Cu1-C21 \\sim Cu1-C02L
 with sigma of 0.04
 Cu1-C19 \\sim Cu1-C61
 with sigma of 0.04
 O5-C20 \\sim O17-C60
 with sigma of 0.04
 O5-C22 \\sim O17-C0
 with sigma of 0.04
 O4-C20 \\sim O00S-C60
 with sigma of 0.04
 O4-C18 \\sim O00S-C62
 with sigma of 0.04
 F3-C19 \\sim F34-C61
 with sigma of 0.04
 F3-F1 \\sim F34-F40A
 with sigma of 0.04
 F3-F2 \\sim F34-F41A
 with sigma of 0.04
 C21-F6 \\sim C02L-F02M
 with sigma of 0.04
 C21-F4 \\sim C02L-F02Q
 with sigma of 0.04
 C21-C19 \\sim C02L-C61
 with sigma of 0.04
 C21-F5 \\sim C02L-F0
 with sigma of 0.04
 F6-F4 \\sim F02M-F02Q
 with sigma of 0.04
 F6-F5 \\sim F02M-F0
 with sigma of 0.04
 F4-F5 \\sim F02Q-F0
 with sigma of 0.04
 C19-F1 \\sim C61-F40A
 with sigma of 0.04
 C19-F2 \\sim C61-F41A
 with sigma of 0.04
 C20-C22 \\sim C60-C0
 with sigma of 0.04
 C20-C18 \\sim C60-C62
 with sigma of 0.04
 F1-F2 \\sim F40A-F41A
 with sigma of 0.04
 Cu1-O00S \\sim Cu1-O4
 with sigma of 0.02
 Cu1-O17 \\sim Cu1-O5
 with sigma of 0.02
 O17-C02L \\sim O5-C21
 with sigma of 0.02
 O00S-C61 \\sim O4-C19
 with sigma of 0.02
 C61-C60 \\sim C20-C19
 with sigma of 0.02
 C02L-C60 \\sim C20-C21
 with sigma of 0.02
 C02L-C0 \\sim C22-C21
 with sigma of 0.02
 F0-C0 \\sim F5-C22
 with sigma of 0.02
 F4-C22 \\sim F02Q-C0
 with sigma of 0.02
 F02M-C0 \\sim F6-C22
 with sigma of 0.02
 C18-C19 \\sim C61-C62
 with sigma of 0.02
 F3-C18 \\sim F34-C62
 with sigma of 0.02
 F41A-C62 \\sim F2-C18
 with sigma of 0.02
 F40A-C62 \\sim F1-C18
 with sigma of 0.02
 F20-C55 \\sim F35-C55
 with sigma of 0.02
 F21-C55 \\sim F37-C55
 with sigma of 0.02
 F35-C55 \\sim F20-C55
 with sigma of 0.02
 F19-C55 \\sim F36-C55
 with sigma of 0.02
 F37-C55 \\sim F21-C55
 with sigma of 0.02
 F35-F36 \\sim F35-F37 \\sim F36-F37
 with sigma of 0.02
 F21-F19 \\sim F21-F20 \\sim F19-F20
 with sigma of 0.02
 F12-C27 \\sim F33-C27
 with sigma of 0.02
 F11-C27 \\sim F32-C27
 with sigma of 0.02
 F10-C27 \\sim F31-C27
 with sigma of 0.02
 F33-C27 \\sim F12-C27
 with sigma of 0.02
 F11-F10 \\sim F11-F12 \\sim F10-F12
 with sigma of 0.02
 F31-F32 \\sim F32-F33 \\sim F31-F33
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O5 \\sim F3 \\sim C21 \\sim F6 \\sim F4 \\sim C19 \\sim C20 \\sim F5 \\sim C22
\\sim C18 \\sim F1 \\sim F2 \\sim O4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F0 \\sim F02Q \\sim C0 \\sim F02M \\sim C02L \\sim O17 \\sim C60 \\sim C61
\\sim F34 \\sim C62 \\sim F40A \\sim F41A \\sim O00S: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
F19 \\sim F20 \\sim F21: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F35 \\sim F36 \\sim F37: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F12 \\sim F10 \\sim F11: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F33 \\sim F32 \\sim F31: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F36 \\sim F20 \\sim F19 \\sim F37 \\sim F21 \\sim F35: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(F33) = Uanis(F12)
Uanis(F19) = Uanis(F36)
Uanis(F11) = Uanis(F32)
Uanis(F31) = Uanis(F10)
Uanis(O4) = Uanis(O00S)
Uanis(O17) = Uanis(O5)
4. Others
 Sof(F0)=Sof(F02Q)=Sof(C0)=Sof(F02M)=Sof(C02L)=Sof(O17)=Sof(C60)=Sof(H60)=
 Sof(C61)=Sof(O00S)=Sof(F34)=Sof(C62)=Sof(F40A)=Sof(F41A)=1-FVAR(1)
 Sof(O5)=Sof(O4)=Sof(F3)=Sof(C21)=Sof(F6)=Sof(F4)=Sof(C19)=Sof(C20)=Sof(H20)=
 Sof(F5)=Sof(C22)=Sof(C18)=Sof(F1)=Sof(F2)=FVAR(1)
 Sof(F37)=Sof(F36)=Sof(F35)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2)
 Sof(F32)=Sof(F31)=Sof(F33)=1-FVAR(3)
 Sof(F11)=Sof(F12)=Sof(F10)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C9(H9), C10(H10), C16(H16), C13(H13), C33(H33), C57(H57), C17(H17),
 C36(H36), C47(H47), C52(H52), C25(H25), C28(H28), C15(H15), C29(H29), C20(H20),
  C30(H30), C60(H60)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C40(H40A,H40B,H40C), C6(H6A,H6B,H6C), C43(H43A,H43B,H43C),
 C37(H37A,H37B,H37C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C44(H44A,H44B,H44C),
 C14(H14A,H14B,H14C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.29624(5) 0.74715(3) 0.73400(3) 0.0356(2) Uani 1 1 d . . . . .
Cu1 Cu 0.18803(11) 0.24929(8) 0.77908(7) 0.0360(3) Uani 1 1 d D . . . .
F22 F 0.6482(7) 1.0690(5) 0.7960(5) 0.062(2) Uani 1 1 d . . . . .
O15 O 0.3848(7) 0.7749(5) 0.6393(4) 0.0426(19) Uani 1 1 d . . . . .
O16 O 0.4258(6) 0.8881(5) 0.7839(4) 0.0342(16) Uani 1 1 d . . . . .
O14 O 0.4853(6) 0.7217(5) 0.7415(4) 0.0357(17) Uani 1 1 d . . . . .
O13 O 0.2911(6) 0.6079(5) 0.6463(4) 0.0338(16) Uani 1 1 d . . . . .
F28 F 0.3916(9) 0.4388(5) 0.5272(4) 0.069(2) Uani 1 1 d . . . . .
O6 O 0.0347(7) 0.2732(5) 0.7604(4) 0.0434(19) Uani 1 1 d . . . . .
O11 O 0.1207(7) 0.6556(6) 0.7411(5) 0.048(2) Uani 1 1 d . . . . .
F26 F 0.6937(7) 0.6791(6) 0.7726(5) 0.071(2) Uani 1 1 d . . . . .
O12 O 0.1951(7) 0.8367(5) 0.8130(4) 0.0416(18) Uani 1 1 d . . . . .
F24 F 0.6487(8) 0.9950(6) 0.8625(5) 0.080(3) Uani 1 1 d . . . . .
N4 N 0.3542(8) 0.2606(6) 0.8114(5) 0.037(2) Uani 1 1 d . . . . .
O7 O 0.2217(7) 0.3947(5) 0.8629(4) 0.0434(19) Uani 1 1 d . . . . .
O5 O 0.145(3) 0.238(3) 0.8724(12) 0.050(3) Uani 0.443(19) 1 d D U P A 1
O10 O 0.3184(8) 0.7210(5) 0.8376(4) 0.0430(19) Uani 1 1 d . . . . .
F29 F 0.2805(12) 0.5070(6) 0.4973(4) 0.093(4) Uani 1 1 d . . . . .
F30 F 0.2255(8) 0.4349(5) 0.5636(5) 0.073(2) Uani 1 1 d . . . . .
O8 O 0.5160(8) 0.3718(6) 0.6931(6) 0.060(2) Uani 1 1 d . . . . .
F23 F 0.5140(8) 1.0592(5) 0.8588(5) 0.070(2) Uani 1 1 d . . . . .
O1 O 0.1553(7) -0.2212(5) 0.6690(4) 0.046(2) Uani 1 1 d . . . . .
N8 N 0.5465(9) 0.6750(7) 0.9114(5) 0.049(3) Uani 1 1 d . . . . .
F27 F 0.7117(8) 0.7793(7) 0.7319(9) 0.115(5) Uani 1 1 d . . . . .
O3 O 0.5002(9) 0.1334(6) 0.6578(5) 0.057(2) Uani 1 1 d . . . . .
F8 F -0.2009(8) 0.3526(8) 0.8218(5) 0.088(3) Uani 1 1 d . . . . .
O4 O 0.071(3) 0.1042(15) 0.7369(17) 0.053(4) Uani 0.443(19) 1 d D U P A 1
F16 F -0.0271(10) 0.9009(7) 0.9074(6) 0.094(3) Uani 1 1 d . . . . .
F14 F -0.1040(9) 0.5421(7) 0.6966(6) 0.092(3) Uani 1 1 d . . . . .
F13 F -0.0015(8) 0.5189(6) 0.7724(7) 0.098(4) Uani 1 1 d . . . . .
N3 N 0.4197(8) 0.2032(6) 0.7833(5) 0.037(2) Uani 1 1 d . . . . .
F15 F -0.1343(8) 0.5867(7) 0.8063(6) 0.088(3) Uani 1 1 d . . . . .
N5 N 0.2184(9) 0.2372(6) 0.6813(5) 0.043(2) Uani 1 1 d . . . . .
F17 F 0.0925(12) 0.9729(7) 0.8598(6) 0.109(5) Uani 1 1 d . . . . .
N2 N 0.1727(10) -0.1661(7) 0.5229(5) 0.050(3) Uani 1 1 d . . . . .
C34 C 0.4100(9) 0.5606(7) 0.8036(6) 0.034(2) Uani 1 1 d . . . . .
N7 N 0.4055(9) 0.7158(6) 0.8754(5) 0.044(2) Uani 1 1 d . . . . .
F25 F 0.7189(8) 0.6495(8) 0.6655(6) 0.094(3) Uani 1 1 d . . . . .
C35 C 0.2921(10) 0.5258(7) 0.7818(6) 0.037(2) Uani 1 1 d . . . . .
H35 H 0.239938 0.561529 0.799479 0.045 Uiso 1 1 calc R U . . .
N6 N 0.2867(9) 0.2980(6) 0.6591(5) 0.040(2) Uani 1 1 d . . . . .
F19 F 0.4356(13) 0.8073(12) 0.5199(8) 0.073(4) Uani 0.644(19) 1 d D U P B 1
O2 O 0.2076(10) -0.1134(8) 0.4900(5) 0.067(3) Uani 1 1 d . . . . .
C9 C 0.2310(10) -0.0256(7) 0.7133(6) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.173363 -0.061855 0.728603 0.045 Uiso 1 1 calc R U . . .
F18 F 0.1482(11) 0.9452(7) 0.9475(5) 0.100(4) Uani 1 1 d . . . . .
C11 C 0.3712(10) 0.1130(7) 0.7378(6) 0.037(2) Uani 1 1 d . . . . .
C8 C 0.2624(10) -0.0589(7) 0.6451(6) 0.038(3) Uani 1 1 d . . . . .
F9 F -0.1592(10) 0.3129(10) 0.7182(6) 0.106(4) Uani 1 1 d . . . . .
C10 C 0.2850(10) 0.0612(7) 0.7587(6) 0.039(2) Uani 1 1 d . . . . .
H10 H 0.262053 0.084726 0.804437 0.046 Uiso 1 1 calc R U . . .
O9 O 0.6109(9) 0.6242(7) 0.9148(6) 0.070(3) Uani 1 1 d . . . . .
N1 N 0.1455(9) -0.2136(6) 0.6088(5) 0.043(2) Uani 1 1 d . . . . .
F20 F 0.5451(18) 0.7349(10) 0.5460(9) 0.082(5) Uani 0.644(19) 1 d D U P B 1
F11 F 0.1439(11) 0.5733(7) 0.9625(8) 0.111(6) Uani 0.891(17) 1 d D . P C 1
C56 C 0.4789(10) 0.8282(8) 0.6396(6) 0.040(3) Uani 1 1 d . . . . .
C58 C 0.5089(9) 0.9276(7) 0.7627(5) 0.031(2) Uani 1 1 d . . . . .
F7 F -0.1952(9) 0.2198(8) 0.7672(10) 0.138(6) Uani 1 1 d . . . . .
C51 C 0.3647(11) 0.5720(7) 0.6169(6) 0.038(3) Uani 1 1 d . . . . .
F3 F -0.165(3) 0.012(2) 0.6724(17) 0.103(10) Uani 0.443(19) 1 d D U P A 1
F21 F 0.6093(12) 0.8734(11) 0.5651(7) 0.075(4) Uani 0.644(19) 1 d D U P B 1
C16 C 0.5412(10) 0.3279(8) 0.8515(7) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.609564 0.371790 0.876411 0.051 Uiso 1 1 calc R U . . .
C59 C 0.5831(11) 1.0124(8) 0.8193(7) 0.047(3) Uani 1 1 d . . . . .
F12 F 0.2936(9) 0.5333(7) 0.9792(6) 0.092(5) Uani 0.891(17) 1 d D . P C 1
C13 C 0.3562(11) -0.0060(8) 0.6252(6) 0.042(3) Uani 1 1 d . . . . .
H13 H 0.381255 -0.029119 0.580031 0.050 Uiso 1 1 calc R U . . .
C38 C 0.4517(10) 0.6497(7) 0.8602(6) 0.038(3) Uani 1 1 d . . . . .
C33 C 0.4882(11) 0.5112(8) 0.7740(7) 0.044(3) Uani 1 1 d . . . . .
H33 H 0.568633 0.536179 0.787915 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4095(11) 0.0783(8) 0.6719(6) 0.044(3) Uani 1 1 d . . . . .
C57 C 0.5426(10) 0.9021(8) 0.6953(6) 0.042(3) Uani 1 1 d . . . . .
H57 H 0.611508 0.936490 0.687325 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3287(11) 0.3896(8) 0.7075(6) 0.043(3) Uani 1 1 d . . . . .
C17 C 0.4298(11) 0.3359(8) 0.8531(7) 0.048(3) Uani 1 1 d . . . . .
H17 H 0.408873 0.388780 0.880509 0.057 Uiso 1 1 calc R U . . .
C26 C 0.1447(11) 0.4238(8) 0.8919(7) 0.047(3) Uani 1 1 d . . . . .
C4 C 0.1047(11) -0.2616(9) 0.4877(7) 0.053(3) Uani 1 1 d . . . . .
C36 C 0.2517(10) 0.4395(7) 0.7345(6) 0.037(2) Uani 1 1 d . . . . .
H36 H 0.171280 0.414518 0.720623 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5694(11) 0.7720(8) 0.9577(6) 0.046(3) Uani 1 1 d . . . . .
C1 C -0.0574(11) -0.2545(9) 0.5668(7) 0.052(3) Uani 1 1 d . . . . .
H1A H -0.121122 -0.300873 0.534043 0.078 Uiso 1 1 calc R U . . .
H1B H -0.054622 -0.197711 0.561499 0.078 Uiso 1 1 calc R U . . .
H1C H -0.069077 -0.248282 0.615590 0.078 Uiso 1 1 calc R U . . .
C24 C -0.0173(11) 0.3237(9) 0.8047(7) 0.047(3) Uani 1 1 d . . . . .
C53 C 0.5351(10) 0.6720(7) 0.6968(6) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.1991(10) -0.1446(8) 0.5949(6) 0.043(3) Uani 1 1 d . . . . .
C47 C 0.0236(9) 0.7460(8) 0.8218(7) 0.045(3) Uani 1 1 d . . . . .
H47 H -0.044239 0.746234 0.844529 0.054 Uiso 1 1 calc R U . . .
C46 C 0.0379(11) 0.6664(8) 0.7762(7) 0.047(3) Uani 1 1 d . . . . .
C40 C 0.3663(12) 0.7601(9) 0.9967(7) 0.052(3) Uani 1 1 d . . . . .
H40A H 0.390334 0.803218 1.045424 0.078 Uiso 1 1 calc R U . . .
H40B H 0.367642 0.700544 0.994786 0.078 Uiso 1 1 calc R U . . .
H40C H 0.288003 0.760045 0.981168 0.078 Uiso 1 1 calc R U . . .
C6 C 0.0169(13) -0.2686(11) 0.4303(7) 0.063(4) Uani 1 1 d . . . . .
H6A H -0.030363 -0.330024 0.408770 0.094 Uiso 1 1 calc R U . . .
H6B H 0.056168 -0.251733 0.394034 0.094 Uiso 1 1 calc R U . . .
H6C H -0.032571 -0.228521 0.450616 0.094 Uiso 1 1 calc R U . . .
F10 F 0.1411(14) 0.4849(10) 1.0154(6) 0.119(6) Uani 0.891(17) 1 d D . P C 1
C52 C 0.4838(12) 0.5988(8) 0.6357(6) 0.047(3) Uani 1 1 d . . . . .
H52 H 0.531057 0.566445 0.606028 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0264(13) 0.3936(10) 0.8678(7) 0.057(3) Uani 1 1 d . . . . .
H25 H -0.025277 0.422327 0.896047 0.068 Uiso 1 1 calc R U . . .
C54 C 0.6634(11) 0.6946(8) 0.7152(8) 0.050(3) Uani 1 1 d . . . . .
C32 C 0.4488(10) 0.4270(8) 0.7252(7) 0.041(3) Uani 1 1 d . . . . .
C48 C 0.1019(11) 0.8246(8) 0.8359(6) 0.043(3) Uani 1 1 d . . . . .
C43 C 0.6144(12) 0.7857(11) 1.0324(8) 0.062(4) Uani 1 1 d . . . . .
H43A H 0.653842 0.848589 1.058113 0.093 Uiso 1 1 calc R U . . .
H43B H 0.668680 0.748857 1.030473 0.093 Uiso 1 1 calc R U . . .
H43C H 0.549905 0.768562 1.056883 0.093 Uiso 1 1 calc R U . . .
C39 C 0.4479(11) 0.7858(8) 0.9486(6) 0.045(3) Uani 1 1 d . . . . .
C28 C 0.1961(11) 0.1593(9) 0.6259(7) 0.054(3) Uani 1 1 d . . . . .
H28 H 0.152843 0.103770 0.625475 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5317(10) 0.2434(7) 0.8066(6) 0.040(3) Uani 1 1 d . . . . .
H15 H 0.594035 0.216641 0.793540 0.048 Uiso 1 1 calc R U . . .
C2 C 0.0575(12) -0.2805(8) 0.5501(7) 0.049(3) Uani 1 1 d . . . . .
C21 C 0.054(3) 0.197(2) 0.8860(14) 0.053(5) Uani 0.443(19) 1 d D U P A 1
F6 F 0.099(2) 0.205(2) 1.0020(15) 0.077(7) Uani 0.443(19) 1 d D U P A 1
C55 C 0.5266(13) 0.8067(9) 0.5678(7) 0.059(4) Uani 1 1 d D . . . .
C37 C 0.6371(12) 0.4096(11) 0.7047(10) 0.071(4) Uani 1 1 d . . . . .
H37A H 0.675292 0.366654 0.673659 0.106 Uiso 1 1 calc R U . . .
H37B H 0.665945 0.424407 0.754218 0.106 Uiso 1 1 calc R U . . .
H37C H 0.653445 0.463855 0.694029 0.106 Uiso 1 1 calc R U . . .
C50 C 0.3157(14) 0.4874(9) 0.5500(7) 0.054(3) Uani 1 1 d . . . . .
F4 F -0.0721(18) 0.202(2) 0.9736(15) 0.090(8) Uani 0.443(19) 1 d D U P A 1
C29 C 0.2483(12) 0.1737(9) 0.5671(8) 0.055(3) Uani 1 1 d . . . . .
H29 H 0.243448 0.130894 0.520548 0.066 Uiso 1 1 calc R U . . .
C19 C -0.010(2) 0.0807(17) 0.7675(18) 0.060(5) Uani 0.443(19) 1 d D U P A 1
C49 C 0.0699(14) 0.9085(11) 0.8836(8) 0.063(4) Uani 1 1 d . . . . .
C3 C 0.0479(13) -0.3736(8) 0.5474(8) 0.056(3) Uani 1 1 d . . . . .
H3A H -0.007092 -0.416116 0.506579 0.083 Uiso 1 1 calc R U . . .
H3B H 0.021132 -0.378388 0.591009 0.083 Uiso 1 1 calc R U . . .
H3C H 0.123579 -0.386843 0.542714 0.083 Uiso 1 1 calc R U . . .
C5 C 0.1939(13) -0.3121(10) 0.4524(8) 0.063(4) Uani 1 1 d . . . . .
H5A H 0.153720 -0.372114 0.419499 0.094 Uiso 1 1 calc R U . . .
H5B H 0.245059 -0.316406 0.488866 0.094 Uiso 1 1 calc R U . . .
H5C H 0.239386 -0.279879 0.426335 0.094 Uiso 1 1 calc R U . . .
C45 C -0.0523(13) 0.5769(10) 0.7632(11) 0.068(4) Uani 1 1 d . . . . .
C23 C -0.1456(13) 0.3029(10) 0.7785(9) 0.058(4) Uani 1 1 d . . . . .
C27 C 0.1839(15) 0.5071(12) 0.9622(9) 0.071(4) Uani 1 1 d D . . . .
C20 C -0.028(3) 0.123(2) 0.8400(19) 0.057(6) Uani 0.443(19) 1 d D U P A 1
H20 H -0.096058 0.099384 0.856605 0.068 Uiso 0.443(19) 1 calc R U P A 1
C44 C 0.6619(14) 0.8206(10) 0.9279(8) 0.068(4) Uani 1 1 d . . . . .
H44A H 0.699045 0.879149 0.964085 0.102 Uiso 1 1 calc R U . . .
H44B H 0.627691 0.828191 0.886778 0.102 Uiso 1 1 calc R U . . .
H44C H 0.719451 0.786068 0.913258 0.102 Uiso 1 1 calc R U . . .
F5 F 0.062(3) 0.3153(18) 0.9935(14) 0.090(8) Uani 0.443(19) 1 d D U P A 1
C30 C 0.3050(12) 0.2597(9) 0.5916(7) 0.049(3) Uani 1 1 d . . . . .
H30 H 0.350732 0.288828 0.565638 0.059 Uiso 1 1 calc R U . . .
C22 C 0.036(3) 0.227(2) 0.9617(16) 0.060(6) Uani 0.443(19) 1 d D U P A 1
C14 C 0.5454(15) 0.0967(10) 0.5925(8) 0.068(4) Uani 1 1 d . . . . .
H14A H 0.483567 0.074650 0.552977 0.101 Uiso 1 1 calc R U . . .
H14B H 0.577070 0.047360 0.593192 0.101 Uiso 1 1 calc R U . . .
H14C H 0.606435 0.142880 0.586759 0.101 Uiso 1 1 calc R U . . .
C41 C 0.4471(14) 0.8768(8) 0.9493(8) 0.059(4) Uani 1 1 d . . . . .
H41A H 0.486777 0.922434 0.994548 0.088 Uiso 1 1 calc R U . . .
H41B H 0.367296 0.880811 0.943342 0.088 Uiso 1 1 calc R U . . .
H41C H 0.486645 0.886444 0.910440 0.088 Uiso 1 1 calc R U . . .
C18 C -0.099(2) -0.0050(17) 0.722(2) 0.076(6) Uani 0.443(19) 1 d D U P A 1
F1 F -0.1759(17) -0.0364(13) 0.7573(16) 0.080(7) Uani 0.443(19) 1 d D U P A 1
F2 F -0.0550(19) -0.0701(14) 0.6937(17) 0.114(10) Uani 0.443(19) 1 d D U P A 1
F0 F 0.004(3) 0.2764(17) 0.9723(13) 0.105(7) Uani 0.557(19) 1 d D U P A 2
F02Q F -0.0941(17) 0.1483(18) 0.9452(13) 0.091(6) Uani 0.557(19) 1 d D U P A 2
C0 C 0.010(2) 0.192(2) 0.9405(16) 0.069(5) Uani 0.557(19) 1 d D U P A 2
F02M F 0.076(2) 0.1678(18) 0.9774(14) 0.096(7) Uani 0.557(19) 1 d D U P A 2
C02L C 0.040(2) 0.1751(18) 0.8676(12) 0.054(4) Uani 0.557(19) 1 d D U P A 2
O17 O 0.135(3) 0.223(3) 0.8656(10) 0.050(3) Uani 0.557(19) 1 d D U P A 2
C60 C -0.037(2) 0.1085(19) 0.8128(15) 0.055(5) Uani 0.557(19) 1 d D U P A 2
H60 H -0.109896 0.082891 0.823392 0.066 Uiso 0.557(19) 1 calc R U P A 2
C61 C -0.012(2) 0.0766(15) 0.7410(15) 0.057(5) Uani 0.557(19) 1 d D U P A 2
O00S O 0.075(2) 0.1057(13) 0.7181(13) 0.053(4) Uani 0.557(19) 1 d D U P A 2
F34 F -0.197(2) 0.0369(15) 0.6749(14) 0.084(6) Uani 0.557(19) 1 d D U P A 2
C62 C -0.105(2) 0.0023(17) 0.6857(18) 0.070(6) Uani 0.557(19) 1 d D U P A 2
F40A F -0.1530(19) -0.0637(12) 0.7054(14) 0.097(7) Uani 0.557(19) 1 d D U P A 2
F41A F -0.0684(17) -0.0353(13) 0.6281(12) 0.110(8) Uani 0.557(19) 1 d D U P A 2
F37 F 0.487(3) 0.8380(19) 0.5239(16) 0.083(7) Uani 0.356(19) 1 d D U P B 2
F36 F 0.484(2) 0.7140(14) 0.5225(13) 0.073(4) Uani 0.356(19) 1 d D U P B 2
F35 F 0.6283(17) 0.814(2) 0.5660(14) 0.101(8) Uani 0.356(19) 1 d D U P B 2
F32 F 0.090(5) 0.534(6) 0.972(5) 0.111(6) Uani 0.109(17) 1 d D . P C 2
F31 F 0.227(8) 0.499(9) 1.021(4) 0.119(6) Uani 0.109(17) 1 d D . P C 2
F33 F 0.261(6) 0.554(5) 0.940(4) 0.092(5) Uani 0.109(17) 1 d D . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O15 2.372(8) . ?
Tb1 O16 2.346(7) . ?
Tb1 O14 2.407(8) . ?
Tb1 O13 2.348(7) . ?
Tb1 O11 2.352(9) . ?
Tb1 O12 2.345(8) . ?
Tb1 O10 2.320(8) . ?
Tb1 O1 2.370(8) 1_565 ?
Cu1 O6 2.017(8) . ?
Cu1 N4 2.024(10) . ?
Cu1 O7 2.341(8) . ?
Cu1 O5 2.052(14) . ?
Cu1 O4 2.333(15) . ?
Cu1 N5 1.986(10) . ?
Cu1 O17 2.051(13) . ?
Cu1 O00S 2.324(13) . ?
F22 C59 1.319(15) . ?
O15 C56 1.270(14) . ?
O16 C58 1.247(13) . ?
O14 C53 1.259(14) . ?
O13 C51 1.229(14) . ?
F28 C50 1.335(16) . ?
O6 C24 1.280(16) . ?
O11 C46 1.252(16) . ?
F26 C54 1.337(16) . ?
O12 C48 1.229(15) . ?
F24 C59 1.309(14) . ?
N4 N3 1.352(13) . ?
N4 C17 1.339(15) . ?
O7 C26 1.211(15) . ?
O5 C21 1.24(2) . ?
O10 N7 1.314(13) . ?
F29 C50 1.310(16) . ?
F30 C50 1.336(18) . ?
O8 C32 1.361(14) . ?
O8 C37 1.424(18) . ?
F23 C59 1.349(16) . ?
O1 N1 1.283(12) . ?
N8 O9 1.282(14) . ?
N8 C38 1.396(15) . ?
N8 C42 1.502(16) . ?
F27 C54 1.309(15) . ?
O3 C12 1.368(15) . ?
O3 C14 1.433(16) . ?
F8 C23 1.289(17) . ?
O4 C19 1.24(2) . ?
F16 C49 1.274(17) . ?
F14 C45 1.33(2) . ?
F13 C45 1.309(17) . ?
N3 C11 1.422(14) . ?
N3 C15 1.345(15) . ?
F15 C45 1.340(19) . ?
N5 N6 1.371(14) . ?
N5 C28 1.341(15) . ?
F17 C49 1.306(16) . ?
N2 O2 1.291(14) . ?
N2 C4 1.505(17) . ?
N2 C7 1.388(15) . ?
C34 C35 1.394(16) . ?
C34 C38 1.476(15) . ?
C34 C33 1.394(17) . ?
N7 C38 1.282(15) . ?
N7 C39 1.509(15) . ?
F25 C54 1.325(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(16) . ?
N6 C31 1.446(15) . ?
N6 C30 1.342(16) . ?
F19 C55 1.442(19) . ?
C9 H9 0.9500 . ?
C9 C8 1.400(16) . ?
C9 C10 1.393(16) . ?
F18 C49 1.43(2) . ?
C11 C10 1.375(16) . ?
C11 C12 1.399(17) . ?
C8 C13 1.432(17) . ?
C8 C7 1.440(16) . ?
F9 C23 1.307(18) . ?
C10 H10 0.9500 . ?
N1 C7 1.312(16) . ?
N1 C2 1.490(15) . ?
F20 C55 1.189(16) . ?
F11 C27 1.29(2) . ?
C56 C57 1.381(17) . ?
C56 C55 1.539(18) . ?
C58 C59 1.523(17) . ?
C58 C57 1.387(16) . ?
F7 C23 1.307(18) . ?
C51 C52 1.394(18) . ?
C51 C50 1.545(17) . ?
F3 C18 1.40(4) . ?
F21 C55 1.331(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(18) . ?
C16 C15 1.350(16) . ?
F12 C27 1.283(19) . ?
C13 H13 0.9500 . ?
C13 C12 1.372(17) . ?
C33 H33 0.9500 . ?
C33 C32 1.358(17) . ?
C57 H57 0.9500 . ?
C31 C36 1.374(16) . ?
C31 C32 1.414(17) . ?
C17 H17 0.9500 . ?
C26 C25 1.40(2) . ?
C26 C27 1.56(2) . ?
C4 C6 1.502(19) . ?
C4 C2 1.51(2) . ?
C4 C5 1.543(19) . ?
C36 H36 0.9500 . ?
C42 C43 1.517(17) . ?
C42 C39 1.540(19) . ?
C42 C44 1.502(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.546(19) . ?
C24 C25 1.37(2) . ?
C24 C23 1.533(19) . ?
C53 C52 1.392(17) . ?
C53 C54 1.501(17) . ?
C47 H47 0.9500 . ?
C47 C46 1.369(18) . ?
C47 C48 1.355(17) . ?
C46 C45 1.560(19) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C39 1.511(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
F10 C27 1.35(2) . ?
C52 H52 0.9500 . ?
C25 H25 0.9500 . ?
C48 C49 1.526(18) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C39 C41 1.509(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.44(2) . ?
C15 H15 0.9500 . ?
C2 C3 1.505(17) . ?
C21 C20 1.39(3) . ?
C21 C22 1.48(3) . ?
F6 C22 1.29(2) . ?
C55 F37 1.31(2) . ?
C55 F36 1.44(2) . ?
C55 F35 1.20(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
F4 C22 1.33(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.337(19) . ?
C19 C20 1.44(3) . ?
C19 C18 1.53(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C27 F32 1.29(3) . ?
C27 F31 1.34(3) . ?
C27 F33 1.28(3) . ?
C20 H20 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
F5 C22 1.34(3) . ?
C30 H30 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C18 F1 1.32(4) . ?
C18 F2 1.27(3) . ?
F0 C0 1.33(3) . ?
F02Q C0 1.32(3) . ?
C0 F02M 1.30(2) . ?
C0 C02L 1.49(3) . ?
C02L O17 1.25(2) . ?
C02L C60 1.39(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.43(3) . ?
C61 O00S 1.23(2) . ?
C61 C62 1.53(3) . ?
F34 C62 1.40(3) . ?
C62 F40A 1.32(3) . ?
C62 F41A 1.26(3) . ?

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 Tb1 O14 73.5(3) . . ?
O16 Tb1 O15 73.6(3) . . ?
O16 Tb1 O14 73.5(2) . . ?
O16 Tb1 O13 137.5(3) . . ?
O16 Tb1 O11 146.0(3) . . ?
O16 Tb1 O1 100.4(3) . 1_565 ?
O13 Tb1 O15 73.0(3) . . ?
O13 Tb1 O14 72.3(2) . . ?
O13 Tb1 O11 76.3(3) . . ?
O13 Tb1 O1 94.8(3) . 1_565 ?
O11 Tb1 O15 133.9(3) . . ?
O11 Tb1 O14 127.4(3) . . ?
O11 Tb1 O1 75.4(3) . 1_565 ?
O12 Tb1 O15 126.6(3) . . ?
O12 Tb1 O16 75.1(3) . . ?
O12 Tb1 O14 134.5(3) . . ?
O12 Tb1 O13 147.2(3) . . ?
O12 Tb1 O11 71.6(3) . . ?
O12 Tb1 O1 70.7(3) . 1_565 ?
O10 Tb1 O15 147.2(3) . . ?
O10 Tb1 O16 91.9(3) . . ?
O10 Tb1 O14 74.1(3) . . ?
O10 Tb1 O13 102.3(3) . . ?
O10 Tb1 O11 72.7(3) . . ?
O10 Tb1 O12 74.8(3) . . ?
O10 Tb1 O1 138.7(3) . 1_565 ?
O1 Tb1 O15 73.8(3) 1_565 . ?
O1 Tb1 O14 147.2(3) 1_565 . ?
O6 Cu1 N4 164.9(3) . . ?
O6 Cu1 O7 81.3(3) . . ?
O6 Cu1 O5 90.8(15) . . ?
O6 Cu1 O4 80.1(12) . . ?
O6 Cu1 O17 90.1(12) . . ?
O6 Cu1 O00S 78.7(10) . . ?
N4 Cu1 O7 84.1(3) . . ?
N4 Cu1 O5 88.8(13) . . ?
N4 Cu1 O4 114.6(13) . . ?
N4 Cu1 O17 91.1(10) . . ?
N4 Cu1 O00S 116.5(10) . . ?
O5 Cu1 O7 73.8(14) . . ?
O5 Cu1 O4 79.4(13) . . ?
O4 Cu1 O7 146.9(7) . . ?
N5 Cu1 O6 89.6(4) . . ?
N5 Cu1 N4 93.4(4) . . ?
N5 Cu1 O7 116.4(3) . . ?
N5 Cu1 O5 169.7(13) . . ?
N5 Cu1 O4 90.6(8) . . ?
N5 Cu1 O17 163.3(10) . . ?
N5 Cu1 O00S 80.9(6) . . ?
O17 Cu1 O7 80.0(11) . . ?
O17 Cu1 O00S 82.7(10) . . ?
O00S Cu1 O7 153.3(6) . . ?
C56 O15 Tb1 130.6(7) . . ?
C58 O16 Tb1 133.5(7) . . ?
C53 O14 Tb1 131.6(7) . . ?
C51 O13 Tb1 134.3(7) . . ?
C24 O6 Cu1 127.4(8) . . ?
C46 O11 Tb1 135.8(8) . . ?
C48 O12 Tb1 135.9(8) . . ?
N3 N4 Cu1 128.0(7) . . ?
C17 N4 Cu1 125.7(8) . . ?
C17 N4 N3 104.4(10) . . ?
C26 O7 Cu1 121.8(8) . . ?
C21 O5 Cu1 130(2) . . ?
N7 O10 Tb1 134.9(7) . . ?
C32 O8 C37 116.8(11) . . ?
N1 O1 Tb1 135.4(8) . 1_545 ?
O9 N8 C38 124.4(10) . . ?
O9 N8 C42 124.4(10) . . ?
C38 N8 C42 111.0(10) . . ?
C12 O3 C14 116.6(11) . . ?
C19 O4 Cu1 122.3(17) . . ?
N4 N3 C11 122.4(9) . . ?
C15 N3 N4 110.2(9) . . ?
C15 N3 C11 127.3(10) . . ?
N6 N5 Cu1 128.7(7) . . ?
C28 N5 Cu1 124.2(10) . . ?
C28 N5 N6 105.6(10) . . ?
O2 N2 C4 124.8(11) . . ?
O2 N2 C7 124.7(11) . . ?
C7 N2 C4 110.4(11) . . ?
C35 C34 C38 119.4(10) . . ?
C35 C34 C33 120.7(10) . . ?
C33 C34 C38 119.9(10) . . ?
O10 N7 C39 119.6(9) . . ?
C38 N7 O10 125.9(10) . . ?
C38 N7 C39 114.0(9) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(11) . . ?
C36 C35 H35 120.1 . . ?
N5 N6 C31 119.8(9) . . ?
C30 N6 N5 111.0(10) . . ?
C30 N6 C31 129.2(11) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.5(11) . . ?
C10 C11 N3 119.4(10) . . ?
C10 C11 C12 120.5(11) . . ?
C12 C11 N3 120.1(10) . . ?
C9 C8 C13 119.4(10) . . ?
C9 C8 C7 120.2(11) . . ?
C13 C8 C7 120.4(10) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(11) . . ?
C11 C10 H10 119.7 . . ?
O1 N1 C7 125.2(10) . . ?
O1 N1 C2 120.4(10) . . ?
C7 N1 C2 113.9(10) . . ?
O15 C56 C57 128.5(11) . . ?
O15 C56 C55 114.8(11) . . ?
C57 C56 C55 116.6(11) . . ?
O16 C58 C59 114.6(10) . . ?
O16 C58 C57 128.0(10) . . ?
C57 C58 C59 117.3(10) . . ?
O13 C51 C52 128.4(11) . . ?
O13 C51 C50 114.0(11) . . ?
C52 C51 C50 117.6(11) . . ?
C17 C16 H16 127.8 . . ?
C15 C16 H16 127.8 . . ?
C15 C16 C17 104.4(11) . . ?
F22 C59 F23 104.2(10) . . ?
F22 C59 C58 115.8(11) . . ?
F24 C59 F22 108.4(11) . . ?
F24 C59 F23 107.0(12) . . ?
F24 C59 C58 111.7(10) . . ?
F23 C59 C58 109.1(10) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.5(10) . . ?
C12 C13 H13 120.3 . . ?
N8 C38 C34 125.0(10) . . ?
N7 C38 N8 106.8(10) . . ?
N7 C38 C34 128.0(10) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.6(11) . . ?
C32 C33 H33 120.2 . . ?
O3 C12 C11 116.0(11) . . ?
O3 C12 C13 123.7(11) . . ?
C13 C12 C11 120.3(11) . . ?
C56 C57 C58 121.9(11) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C36 C31 N6 119.7(11) . . ?
C36 C31 C32 121.0(11) . . ?
C32 C31 N6 119.3(10) . . ?
N4 C17 C16 112.1(11) . . ?
N4 C17 H17 124.0 . . ?
C16 C17 H17 124.0 . . ?
O7 C26 C25 127.4(12) . . ?
O7 C26 C27 115.4(12) . . ?
C25 C26 C27 117.2(12) . . ?
N2 C4 C2 101.5(9) . . ?
N2 C4 C5 104.5(11) . . ?
C6 C4 N2 109.0(12) . . ?
C6 C4 C2 116.0(12) . . ?
C6 C4 C5 108.1(11) . . ?
C2 C4 C5 116.7(13) . . ?
C35 C36 C31 119.4(11) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
N8 C42 C43 109.5(11) . . ?
N8 C42 C39 99.4(9) . . ?
C43 C42 C39 115.4(12) . . ?
C44 C42 N8 106.2(11) . . ?
C44 C42 C43 108.7(11) . . ?
C44 C42 C39 116.6(11) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O6 C24 C25 129.6(12) . . ?
O6 C24 C23 112.0(12) . . ?
C25 C24 C23 118.3(13) . . ?
O14 C53 C52 127.2(11) . . ?
O14 C53 C54 114.2(10) . . ?
C52 C53 C54 118.6(11) . . ?
N2 C7 C8 125.5(11) . . ?
N1 C7 N2 106.8(10) . . ?
N1 C7 C8 127.3(11) . . ?
C46 C47 H47 118.6 . . ?
C48 C47 H47 118.6 . . ?
C48 C47 C46 122.8(12) . . ?
O11 C46 C47 126.1(12) . . ?
O11 C46 C45 112.6(12) . . ?
C47 C46 C45 121.4(13) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.6(11) . . ?
C53 C52 H52 119.2 . . ?
C26 C25 H25 118.9 . . ?
C24 C25 C26 122.2(13) . . ?
C24 C25 H25 118.9 . . ?
F26 C54 C53 112.5(11) . . ?
F27 C54 F26 103.8(12) . . ?
F27 C54 F25 107.0(13) . . ?
F27 C54 C53 112.7(10) . . ?
F25 C54 F26 104.6(11) . . ?
F25 C54 C53 115.2(12) . . ?
O8 C32 C31 115.4(11) . . ?
C33 C32 O8 125.3(11) . . ?
C33 C32 C31 119.3(11) . . ?
O12 C48 C47 127.6(12) . . ?
O12 C48 C49 115.6(11) . . ?
C47 C48 C49 116.8(12) . . ?
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 . . ?
N7 C39 C42 99.1(10) . . ?
N7 C39 C40 105.8(10) . . ?
C40 C39 C42 115.3(10) . . ?
C41 C39 N7 110.5(10) . . ?
C41 C39 C42 114.0(11) . . ?
C41 C39 C40 111.1(12) . . ?
N5 C28 H28 125.5 . . ?
N5 C28 C29 108.9(12) . . ?
C29 C28 H28 125.5 . . ?
N3 C15 C16 108.9(10) . . ?
N3 C15 H15 125.6 . . ?
C16 C15 H15 125.6 . . ?
N1 C2 C4 100.0(10) . . ?
N1 C2 C1 105.2(10) . . ?
N1 C2 C3 111.6(10) . . ?
C4 C2 C1 113.9(11) . . ?
C3 C2 C4 115.3(12) . . ?
C3 C2 C1 109.9(12) . . ?
O5 C21 C20 128(2) . . ?
O5 C21 C22 116(2) . . ?
C20 C21 C22 116(2) . . ?
F19 C55 C56 104.5(12) . . ?
F20 C55 F19 108.1(14) . . ?
F20 C55 C56 112.9(12) . . ?
F20 C55 F21 116.2(15) . . ?
F21 C55 F19 100.0(11) . . ?
F21 C55 C56 113.5(12) . . ?
F37 C55 C56 116.5(19) . . ?
F37 C55 F36 95.5(14) . . ?
F36 C55 C56 112.0(15) . . ?
F35 C55 C56 119.6(17) . . ?
F35 C55 F37 109.4(19) . . ?
F35 C55 F36 99.9(17) . . ?
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 . . ?
F28 C50 F30 107.0(11) . . ?
F28 C50 C51 113.3(12) . . ?
F29 C50 F28 107.3(11) . . ?
F29 C50 F30 107.7(13) . . ?
F29 C50 C51 111.6(10) . . ?
F30 C50 C51 109.8(11) . . ?
C28 C29 H29 127.2 . . ?
C30 C29 C28 105.6(12) . . ?
C30 C29 H29 127.2 . . ?
O4 C19 C20 128(2) . . ?
O4 C19 C18 115(3) . . ?
C20 C19 C18 117(2) . . ?
F16 C49 F17 112.4(12) . . ?
F16 C49 F18 101.6(12) . . ?
F16 C49 C48 118.9(14) . . ?
F17 C49 F18 101.6(15) . . ?
F17 C49 C48 112.9(11) . . ?
F18 C49 C48 107.1(11) . . ?
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 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F14 C45 F15 107.8(13) . . ?
F14 C45 C46 110.1(13) . . ?
F13 C45 F14 107.5(14) . . ?
F13 C45 F15 108.0(14) . . ?
F13 C45 C46 110.4(12) . . ?
F15 C45 C46 112.9(13) . . ?
F8 C23 F9 107.2(12) . . ?
F8 C23 F7 108.1(14) . . ?
F8 C23 C24 113.8(14) . . ?
F9 C23 C24 110.6(12) . . ?
F7 C23 F9 106.9(16) . . ?
F7 C23 C24 110.0(11) . . ?
F11 C27 C26 113.2(14) . . ?
F11 C27 F10 105.8(13) . . ?
F12 C27 F11 109.6(15) . . ?
F12 C27 C26 113.6(12) . . ?
F12 C27 F10 105.8(15) . . ?
F10 C27 C26 108.2(15) . . ?
F32 C27 C26 101(5) . . ?
F32 C27 F31 111(3) . . ?
F31 C27 C26 121(6) . . ?
F33 C27 C26 98(4) . . ?
F33 C27 F32 115(3) . . ?
F33 C27 F31 111(3) . . ?
C21 C20 C19 120(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
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 . . ?
N6 C30 H30 125.6 . . ?
C29 C30 N6 108.7(12) . . ?
C29 C30 H30 125.6 . . ?
F6 C22 C21 116(2) . . ?
F6 C22 F4 106(2) . . ?
F6 C22 F5 102(3) . . ?
F4 C22 C21 115(3) . . ?
F4 C22 F5 103(2) . . ?
F5 C22 C21 112(2) . . ?
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 . . ?
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 . . ?
F3 C18 C19 110(2) . . ?
F1 C18 F3 104(2) . . ?
F1 C18 C19 114(3) . . ?
F2 C18 F3 113(4) . . ?
F2 C18 C19 113(2) . . ?
F2 C18 F1 102(3) . . ?
F0 C0 C02L 111.1(18) . . ?
F02Q C0 F0 101(2) . . ?
F02Q C0 C02L 116(3) . . ?
F02M C0 F0 114(3) . . ?
F02M C0 F02Q 102.0(19) . . ?
F02M C0 C02L 112(2) . . ?
O17 C02L C0 113(2) . . ?
O17 C02L C60 130(2) . . ?
C60 C02L C0 117(2) . . ?
C02L O17 Cu1 125.8(16) . . ?
C02L C60 H60 118.6 . . ?
C02L C60 C61 122.9(18) . . ?
C61 C60 H60 118.6 . . ?
C60 C61 C62 117.8(19) . . ?
O00S C61 C60 126.6(19) . . ?
O00S C61 C62 116(2) . . ?
C61 O00S Cu1 120.4(15) . . ?
F34 C62 C61 109(2) . . ?
F40A C62 C61 115(3) . . ?
F40A C62 F34 103(2) . . ?
F41A C62 C61 114(2) . . ?
F41A C62 F34 111(3) . . ?
F41A C62 F40A 104(2) . . ?

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
Tb1 O15 C56 C57 -19.1(18) . . . . ?
Tb1 O15 C56 C55 161.1(7) . . . . ?
Tb1 O16 C58 C59 -168.7(7) . . . . ?
Tb1 O16 C58 C57 9.2(17) . . . . ?
Tb1 O14 C53 C52 -19.2(16) . . . . ?
Tb1 O14 C53 C54 163.3(7) . . . . ?
Tb1 O13 C51 C52 12.4(17) . . . . ?
Tb1 O13 C51 C50 -166.4(7) . . . . ?
Tb1 O11 C46 C47 5.4(19) . . . . ?
Tb1 O11 C46 C45 -174.4(9) . . . . ?
Tb1 O12 C48 C47 2(2) . . . . ?
Tb1 O12 C48 C49 -175.2(9) . . . . ?
Tb1 O10 N7 C38 -76.3(15) . . . . ?
Tb1 O10 N7 C39 112.9(11) . . . . ?
Tb1 O1 N1 C7 -76.1(15) 1_545 . . . ?
Tb1 O1 N1 C2 111.9(11) 1_545 . . . ?
Cu1 O6 C24 C25 21.8(19) . . . . ?
Cu1 O6 C24 C23 -161.8(8) . . . . ?
Cu1 N4 N3 C11 -18.1(14) . . . . ?
Cu1 N4 N3 C15 163.8(8) . . . . ?
Cu1 N4 C17 C16 -164.7(8) . . . . ?
Cu1 O7 C26 C25 -22.4(18) . . . . ?
Cu1 O7 C26 C27 160.7(10) . . . . ?
Cu1 O5 C21 C20 26(8) . . . . ?
Cu1 O5 C21 C22 -160(4) . . . . ?
Cu1 O4 C19 C20 -20(6) . . . . ?
Cu1 O4 C19 C18 161(3) . . . . ?
Cu1 N5 N6 C31 -12.7(15) . . . . ?
Cu1 N5 N6 C30 166.9(9) . . . . ?
Cu1 N5 C28 C29 -169.3(9) . . . . ?
O15 C56 C57 C58 0.9(19) . . . . ?
O15 C56 C55 F19 57.6(14) . . . . ?
O15 C56 C55 F20 -60(2) . . . . ?
O15 C56 C55 F21 165.6(12) . . . . ?
O15 C56 C55 F37 85(2) . . . . ?
O15 C56 C55 F36 -23.3(18) . . . . ?
O15 C56 C55 F35 -139(3) . . . . ?
O16 C58 C59 F22 -160.3(10) . . . . ?
O16 C58 C59 F24 74.9(14) . . . . ?
O16 C58 C59 F23 -43.1(13) . . . . ?
O16 C58 C57 C56 4.7(18) . . . . ?
O14 C53 C52 C51 0.0(18) . . . . ?
O14 C53 C54 F26 67.2(13) . . . . ?
O14 C53 C54 F27 -49.8(16) . . . . ?
O14 C53 C54 F25 -173.0(11) . . . . ?
O13 C51 C52 C53 4.1(18) . . . . ?
O13 C51 C50 F28 -166.6(10) . . . . ?
O13 C51 C50 F29 72.2(16) . . . . ?
O13 C51 C50 F30 -47.1(14) . . . . ?
O6 C24 C25 C26 4(2) . . . . ?
O6 C24 C23 F8 -179.9(12) . . . . ?
O6 C24 C23 F9 -59.3(15) . . . . ?
O6 C24 C23 F7 58.6(17) . . . . ?
O11 C46 C45 F14 -66.5(15) . . . . ?
O11 C46 C45 F13 52.0(19) . . . . ?
O11 C46 C45 F15 172.9(12) . . . . ?
O12 C48 C49 F16 177.9(13) . . . . ?
O12 C48 C49 F17 43.0(19) . . . . ?
O12 C48 C49 F18 -68.0(14) . . . . ?
N4 N3 C11 C10 -51.2(15) . . . . ?
N4 N3 C11 C12 127.5(12) . . . . ?
N4 N3 C15 C16 1.0(13) . . . . ?
O7 C26 C25 C24 0(2) . . . . ?
O7 C26 C27 F11 126.2(15) . . . . ?
O7 C26 C27 F12 0(2) . . . . ?
O7 C26 C27 F10 -117.0(15) . . . . ?
O7 C26 C27 F32 167(4) . . . . ?
O7 C26 C27 F31 -71(5) . . . . ?
O7 C26 C27 F33 49(4) . . . . ?
O5 C21 C20 C19 3(6) . . . . ?
O5 C21 C22 F6 -73(4) . . . . ?
O5 C21 C22 F4 162(4) . . . . ?
O5 C21 C22 F5 44(4) . . . . ?
O10 N7 C38 N8 175.4(11) . . . . ?
O10 N7 C38 C34 -9(2) . . . . ?
O10 N7 C39 C42 -160.0(10) . . . . ?
O10 N7 C39 C40 80.4(13) . . . . ?
O10 N7 C39 C41 -40.0(16) . . . . ?
O1 N1 C7 N2 175.0(11) . . . . ?
O1 N1 C7 C8 -12(2) . . . . ?
O1 N1 C2 C4 -162.1(10) . . . . ?
O1 N1 C2 C1 79.6(13) . . . . ?
O1 N1 C2 C3 -39.6(16) . . . . ?
N8 C42 C39 N7 -28.4(10) . . . . ?
N8 C42 C39 C40 84.0(11) . . . . ?
N8 C42 C39 C41 -145.7(11) . . . . ?
O4 C19 C20 C21 -3(6) . . . . ?
O4 C19 C18 F3 -73(4) . . . . ?
O4 C19 C18 F1 171(4) . . . . ?
O4 C19 C18 F2 54(5) . . . . ?
N3 N4 C17 C16 0.5(14) . . . . ?
N3 C11 C10 C9 175.9(10) . . . . ?
N3 C11 C12 O3 5.1(17) . . . . ?
N3 C11 C12 C13 -174.2(11) . . . . ?
N5 N6 C31 C36 -61.7(15) . . . . ?
N5 N6 C31 C32 119.4(12) . . . . ?
N5 N6 C30 C29 1.1(15) . . . . ?
N5 C28 C29 C30 3.1(15) . . . . ?
N2 C4 C2 N1 -25.0(11) . . . . ?
N2 C4 C2 C1 86.7(12) . . . . ?
N2 C4 C2 C3 -144.8(11) . . . . ?
C34 C35 C36 C31 -2.3(17) . . . . ?
C34 C33 C32 O8 -179.1(11) . . . . ?
C34 C33 C32 C31 -2.7(17) . . . . ?
C35 C34 C38 N8 145.1(12) . . . . ?
C35 C34 C38 N7 -29.4(18) . . . . ?
C35 C34 C33 C32 -2.3(17) . . . . ?
N6 N5 C28 C29 -2.4(14) . . . . ?
N6 C31 C36 C35 178.4(10) . . . . ?
N6 C31 C32 O8 1.0(16) . . . . ?
N6 C31 C32 C33 -175.8(11) . . . . ?
O2 N2 C4 C6 -40.4(17) . . . . ?
O2 N2 C4 C2 -163.3(12) . . . . ?
O2 N2 C4 C5 75.0(16) . . . . ?
O2 N2 C7 C8 5(2) . . . . ?
O2 N2 C7 N1 178.1(12) . . . . ?
C9 C8 C13 C12 -3.6(17) . . . . ?
C9 C8 C7 N2 142.1(12) . . . . ?
C9 C8 C7 N1 -30.1(18) . . . . ?
C11 N3 C15 C16 -177.0(10) . . . . ?
C8 C9 C10 C11 -2.2(17) . . . . ?
C8 C13 C12 O3 179.5(11) . . . . ?
C8 C13 C12 C11 -1.3(18) . . . . ?
C10 C9 C8 C13 5.3(16) . . . . ?
C10 C9 C8 C7 -173.2(10) . . . . ?
C10 C11 C12 O3 -176.2(11) . . . . ?
C10 C11 C12 C13 4.5(18) . . . . ?
O9 N8 C38 C34 2(2) . . . . ?
O9 N8 C38 N7 177.0(12) . . . . ?
O9 N8 C42 C43 -39.3(17) . . . . ?
O9 N8 C42 C39 -160.6(12) . . . . ?
O9 N8 C42 C44 77.9(15) . . . . ?
C59 C58 C57 C56 -177.4(10) . . . . ?
C13 C8 C7 N2 -36.4(17) . . . . ?
C13 C8 C7 N1 151.4(12) . . . . ?
C38 N8 C42 C43 145.9(11) . . . . ?
C38 N8 C42 C39 24.6(12) . . . . ?
C38 N8 C42 C44 -96.8(13) . . . . ?
C38 C34 C35 C36 -173.4(10) . . . . ?
C38 C34 C33 C32 175.9(10) . . . . ?
C38 N7 C39 C42 28.2(13) . . . . ?
C38 N7 C39 C40 -91.5(13) . . . . ?
C38 N7 C39 C41 148.2(12) . . . . ?
C33 C34 C35 C36 4.9(16) . . . . ?
C33 C34 C38 N8 -33.2(17) . . . . ?
C33 C34 C38 N7 152.3(12) . . . . ?
C12 C11 C10 C9 -2.7(17) . . . . ?
C57 C56 C55 F19 -122.2(13) . . . . ?
C57 C56 C55 F20 120.6(18) . . . . ?
C57 C56 C55 F21 -14.3(17) . . . . ?
C57 C56 C55 F37 -95(2) . . . . ?
C57 C56 C55 F36 156.9(15) . . . . ?
C57 C56 C55 F35 41(3) . . . . ?
C57 C58 C59 F22 21.6(15) . . . . ?
C57 C58 C59 F24 -103.2(13) . . . . ?
C57 C58 C59 F23 138.7(11) . . . . ?
C31 N6 C30 C29 -179.3(12) . . . . ?
C17 N4 N3 C11 177.2(10) . . . . ?
C17 N4 N3 C15 -0.9(12) . . . . ?
C17 C16 C15 N3 -0.6(14) . . . . ?
C4 N2 C7 C8 -179.5(11) . . . . ?
C4 N2 C7 N1 -6.0(14) . . . . ?
C36 C31 C32 O8 -177.9(11) . . . . ?
C36 C31 C32 C33 5.3(18) . . . . ?
C42 N8 C38 C34 176.3(11) . . . . ?
C42 N8 C38 N7 -8.3(14) . . . . ?
C7 N2 C4 C6 143.7(12) . . . . ?
C7 N2 C4 C2 20.8(13) . . . . ?
C7 N2 C4 C5 -101.0(13) . . . . ?
C7 C8 C13 C12 174.9(11) . . . . ?
C7 N1 C2 C4 25.1(13) . . . . ?
C7 N1 C2 C1 -93.3(13) . . . . ?
C7 N1 C2 C3 147.6(12) . . . . ?
C47 C46 C45 F14 113.6(15) . . . . ?
C47 C46 C45 F13 -127.9(15) . . . . ?
C47 C46 C45 F15 -7(2) . . . . ?
C47 C48 C49 F16 0(2) . . . . ?
C47 C48 C49 F17 -134.9(15) . . . . ?
C47 C48 C49 F18 114.1(14) . . . . ?
C46 C47 C48 O12 -2(2) . . . . ?
C46 C47 C48 C49 175.6(12) . . . . ?
C6 C4 C2 N1 -143.0(11) . . . . ?
C6 C4 C2 C1 -31.3(16) . . . . ?
C6 C4 C2 C3 97.3(14) . . . . ?
C52 C51 C50 F28 14.4(16) . . . . ?
C52 C51 C50 F29 -106.7(14) . . . . ?
C52 C51 C50 F30 133.9(11) . . . . ?
C52 C53 C54 F26 -110.6(13) . . . . ?
C52 C53 C54 F27 132.5(14) . . . . ?
C52 C53 C54 F25 9.2(16) . . . . ?
C25 C26 C27 F11 -51(2) . . . . ?
C25 C26 C27 F12 -176.9(14) . . . . ?
C25 C26 C27 F10 65.8(18) . . . . ?
C25 C26 C27 F32 -11(5) . . . . ?
C25 C26 C27 F31 112(5) . . . . ?
C25 C26 C27 F33 -128(4) . . . . ?
C25 C24 C23 F8 -3.0(18) . . . . ?
C25 C24 C23 F9 117.6(15) . . . . ?
C25 C24 C23 F7 -124.5(16) . . . . ?
C54 C53 C52 C51 177.4(10) . . . . ?
C32 C31 C36 C35 -2.8(17) . . . . ?
C48 C47 C46 O11 -2(2) . . . . ?
C48 C47 C46 C45 177.9(13) . . . . ?
C43 C42 C39 N7 -145.3(11) . . . . ?
C43 C42 C39 C40 -32.8(15) . . . . ?
C43 C42 C39 C41 97.4(14) . . . . ?
C39 N7 C38 N8 -13.4(14) . . . . ?
C39 N7 C38 C34 161.9(11) . . . . ?
C28 N5 N6 C31 -178.7(10) . . . . ?
C28 N5 N6 C30 0.9(14) . . . . ?
C28 C29 C30 N6 -2.5(15) . . . . ?
C15 N3 C11 C10 126.5(13) . . . . ?
C15 N3 C11 C12 -54.8(16) . . . . ?
C15 C16 C17 N4 0.0(14) . . . . ?
C2 N1 C7 N2 -12.6(14) . . . . ?
C2 N1 C7 C8 160.7(11) . . . . ?
C55 C56 C57 C58 -179.3(10) . . . . ?
C37 O8 C32 C33 -9.0(19) . . . . ?
C37 O8 C32 C31 174.4(12) . . . . ?
C50 C51 C52 C53 -177.1(11) . . . . ?
C5 C4 C2 N1 87.8(12) . . . . ?
C5 C4 C2 C1 -160.5(11) . . . . ?
C5 C4 C2 C3 -32.0(16) . . . . ?
C23 C24 C25 C26 -172.6(12) . . . . ?
C27 C26 C25 C24 176.5(13) . . . . ?
C20 C21 C22 F6 102(4) . . . . ?
C20 C21 C22 F4 -23(4) . . . . ?
C20 C21 C22 F5 -141(3) . . . . ?
C20 C19 C18 F3 109(4) . . . . ?
C20 C19 C18 F1 -8(4) . . . . ?
C20 C19 C18 F2 -124(4) . . . . ?
C44 C42 C39 N7 85.2(13) . . . . ?
C44 C42 C39 C40 -162.4(11) . . . . ?
C44 C42 C39 C41 -32.1(16) . . . . ?
C30 N6 C31 C36 118.7(14) . . . . ?
C30 N6 C31 C32 -60.2(17) . . . . ?
C22 C21 C20 C19 -171(3) . . . . ?
C14 O3 C12 C11 175.9(12) . . . . ?
C14 O3 C12 C13 -4.8(19) . . . . ?
C18 C19 C20 C21 175(3) . . . . ?
F0 C0 C02L O17 60(4) . . . . ?
F0 C0 C02L C60 -121(3) . . . . ?
F02Q C0 C02L O17 175(3) . . . . ?
F02Q C0 C02L C60 -6(3) . . . . ?
C0 C02L O17 Cu1 -160(3) . . . . ?
C0 C02L C60 C61 -172(3) . . . . ?
F02M C0 C02L O17 -68(4) . . . . ?
F02M C0 C02L C60 110(3) . . . . ?
C02L C60 C61 O00S -4(5) . . . . ?
C02L C60 C61 C62 179(3) . . . . ?
O17 C02L C60 C61 7(5) . . . . ?
C60 C02L O17 Cu1 21(6) . . . . ?
C60 C61 O00S Cu1 -22(5) . . . . ?
C60 C61 C62 F34 70(4) . . . . ?
C60 C61 C62 F40A -45(4) . . . . ?
C60 C61 C62 F41A -165(3) . . . . ?
O00S C61 C62 F34 -107(3) . . . . ?
O00S C61 C62 F40A 138(3) . . . . ?
O00S C61 C62 F41A 18(4) . . . . ?
C62 C61 O00S Cu1 155(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
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# start Validation Reply Form
_vrf_PLAT971_cu-tb               
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PROBLEM: Check Calcd Resid. Dens.  0.87Ang From Tb1             4.77 eA-3  
RESPONSE: The presence of significant heavy atom effects in metal atoms
 has led to such warnings.
;
# end Validation Reply Form
