# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_dy-cu
_database_code_depnum_ccdc_archive 'CCDC 2085682'
loop_
_audit_author_name
_audit_author_address
'Xiaohui  Huang'
;Nankai University
China
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2019-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H78 Cu2 Dy2 F60 N16 O28'
_chemical_formula_sum            'C94 H78 Cu2 Dy2 F60 N16 O28'
_chemical_formula_weight         3471.80
_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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.544(3)
_cell_length_b                   23.084(5)
_cell_length_c                   25.331(5)
_cell_angle_alpha                113.05(3)
_cell_angle_beta                 94.12(3)
_cell_angle_gamma                108.15(3)
_cell_volume                     7251(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17031
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8505
_cell_measurement_theta_min      1.4812
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.7159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58566
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.481
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_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                16637
_reflns_number_total             24787
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.587
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1845
_refine_ls_number_reflns         24787
_refine_ls_number_restraints     1230
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2265
_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. Uiso/Uaniso restraints and constraints
C5 \\sim C40 \\sim C4 \\sim C41 \\sim C18 \\sim C3 \\sim C68 \\sim C46 \\sim C9
\\sim C48 \\sim C51 \\sim C53 \\sim C42 \\sim C20 \\sim C87 \\sim C66 \\sim C17
\\sim C22 \\sim C6 \\sim C47 \\sim C8 \\sim C19 \\sim C36 \\sim C27 \\sim C60
\\sim C86 \\sim C1 \\sim C67 \\sim C2 \\sim C44 \\sim C26 \\sim C63 \\sim C43
\\sim C39 \\sim C15 \\sim C88 \\sim C78 \\sim C34 \\sim C57 \\sim C62 \\sim C24
\\sim C25 \\sim C83 \\sim C61 \\sim C81 \\sim C13 \\sim C76 \\sim C16 \\sim C7
\\sim C38 \\sim C45 \\sim C89 \\sim C11 \\sim C50 \\sim C56 \\sim C52 \\sim C69
\\sim C85 \\sim C49 \\sim C59 \\sim C91 \\sim C23 \\sim C55 \\sim C73 \\sim C10
\\sim C35 \\sim C84 \\sim C14 \\sim C28 \\sim C32 \\sim C33 \\sim C21 \\sim C79
\\sim C74 \\sim C65 \\sim C80 \\sim C93 \\sim C58 \\sim C77 \\sim C30 \\sim C90
\\sim C82 \\sim C64 \\sim C54 \\sim C31 \\sim C37 \\sim C72 \\sim C71 \\sim C70
\\sim C92 \\sim C75 \\sim C12 \\sim C29 \\sim C94: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F53) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C42(H42), C20(H20), C87(H87), C22(H22), C47(H47), C67(H67), C2(H2),
 C44(H44), C26(H26), C24(H24), C52(H52), C77(H77), C82(H82), C72(H72), C92(H92)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C1(H1A,H1B,H1C), C43(H43A,H43B,H43C), C15(H15A,H15B,H15C),
 C34(H34A,H34B,H34C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C7(H7A,H7B,H7C),
  C38(H38A,H38B,H38C), C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C10(H10A,H10B,
 H10C), C35(H35A,H35B,H35C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C21(H21A,
 H21B,H21C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C), C12(H12A,H12B,H12C),
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.78603(3) 0.39570(2) 0.61245(2) 0.03485(13) Uani 1 1 d . . . . .
Dy2 Dy -0.22391(3) -0.13506(2) 0.14153(2) 0.04177(14) Uani 1 1 d . . . . .
Cu1 Cu 0.27391(7) 0.07542(4) 0.45851(4) 0.0337(2) Uani 1 1 d . . . . .
Cu2 Cu 1.35861(8) 0.67500(5) 0.82144(4) 0.0446(3) Uani 1 1 d . . . . .
O25 O -0.1921(5) -0.0697(3) 0.0870(2) 0.0484(15) Uani 1 1 d . . . . .
O2 O 0.6888(4) 0.3646(3) 0.6737(2) 0.0389(13) Uani 1 1 d . . . . .
O24 O -0.3675(5) -0.1162(3) 0.1182(3) 0.0550(17) Uani 1 1 d . . . . .
F3 F 0.2996(9) 0.1888(5) 0.3125(4) 0.145(4) Uani 1 1 d . . . . .
O9 O 0.2865(4) 0.1469(2) 0.4315(2) 0.0365(12) Uani 1 1 d . . . . .
O12 O 0.2599(4) 0.0006(3) 0.4806(2) 0.0367(12) Uani 1 1 d . . . . .
O21 O 1.4418(4) 0.6419(3) 0.7675(2) 0.0440(14) Uani 1 1 d . . . . .
O15 O 0.6310(4) 0.4030(3) 0.5876(3) 0.0451(14) Uani 1 1 d . . . . .
C5 C 0.5152(5) 0.3239(4) 0.6597(3) 0.0316(14) Uani 1 1 d . U . . .
O11 O 0.1875(4) 0.1088(2) 0.5091(2) 0.0352(12) Uani 1 1 d . . . . .
O1 O 0.3537(4) 0.3116(3) 0.6731(3) 0.0507(15) Uani 1 1 d . . . . .
O18 O 0.8943(4) 0.4537(3) 0.7082(2) 0.0454(14) Uani 1 1 d . . . . .
O10 O 0.3483(4) 0.0358(3) 0.4026(2) 0.0417(13) Uani 1 1 d . . . . .
N13 N -0.0687(5) 0.1219(3) 0.3426(3) 0.0365(15) Uani 1 1 d . . . . .
O14 O 0.7852(4) 0.4207(3) 0.5275(2) 0.0454(14) Uani 1 1 d . . . . .
N14 N -0.1367(5) 0.0294(3) 0.2609(3) 0.0380(15) Uani 1 1 d . . . . .
N15 N 0.0788(4) -0.0353(3) 0.3286(3) 0.0336(14) Uani 1 1 d . . . . .
O16 O 0.8147(4) 0.5118(3) 0.6453(2) 0.0440(14) Uani 1 1 d . . . . .
O3 O 0.9378(4) 0.4124(3) 0.5876(3) 0.0456(14) Uani 1 1 d . . . . .
O22 O 1.3861(4) 0.7572(3) 0.8069(3) 0.0476(15) Uani 1 1 d . . . . .
N3 N 0.6061(5) 0.3710(3) 0.6865(3) 0.0320(14) Uani 1 1 d . . . . .
O8 O -0.0113(4) 0.1644(3) 0.3931(3) 0.0515(16) Uani 1 1 d . . . . .
O19 O 1.3352(4) 0.5948(3) 0.8391(2) 0.0509(16) Uani 1 1 d . . . . .
C40 C -0.0668(6) 0.0588(4) 0.3104(3) 0.0357(15) Uani 1 1 d . U . . .
N2 N 0.4993(5) 0.1592(3) 0.5575(3) 0.0360(15) Uani 1 1 d . . . . .
F13 F 0.5209(4) 0.1884(3) 0.4562(3) 0.0756(19) Uani 1 1 d . . . . .
F14 F 0.5851(5) 0.1813(3) 0.3815(2) 0.0780(19) Uani 1 1 d . . . . .
N6 N 1.1737(5) 0.4108(3) 0.6006(3) 0.0476(18) Uani 1 1 d . . . . .
C4 C 0.3993(6) 0.2122(4) 0.5743(3) 0.0373(16) Uani 1 1 d . U . . .
H4 H 0.3424 0.2225 0.5735 0.045 Uiso 1 1 calc R . . . .
F20 F 0.8727(5) 0.2409(3) 0.7266(3) 0.0783(19) Uani 1 1 d . . . . .
O7 O -0.1548(5) -0.0312(3) 0.2207(2) 0.0524(16) Uani 1 1 d . . . . .
F12 F 0.2138(5) -0.1193(2) 0.4857(3) 0.0681(17) Uani 1 1 d . . . . .
N4 N 0.4475(5) 0.3451(3) 0.6877(3) 0.0371(15) Uani 1 1 d . . . . .
N16 N 0.1158(5) 0.0192(3) 0.3824(3) 0.0443(17) Uani 1 1 d . . . . .
O27 O -0.1729(5) -0.1933(3) 0.1870(3) 0.0527(16) Uani 1 1 d . . . . .
C41 C -0.0036(6) 0.0304(4) 0.3282(3) 0.0360(16) Uani 1 1 d . U . . .
N5 N 1.0173(5) 0.3973(3) 0.5849(3) 0.0339(14) Uani 1 1 d . . . . .
C18 C 1.1079(6) 0.4402(4) 0.6186(4) 0.0389(16) Uani 1 1 d . U . . .
N1 N 0.4031(5) 0.1533(3) 0.5406(3) 0.0380(15) Uani 1 1 d . . . . .
O5 O -0.3532(6) -0.4107(4) -0.1062(3) 0.082(3) Uani 1 1 d . . . . .
C3 C 0.4929(6) 0.2583(4) 0.6122(3) 0.0344(15) Uani 1 1 d . U . . .
F10 F 0.1690(6) -0.0803(3) 0.5674(3) 0.087(2) Uani 1 1 d . . . . .
C68 C 0.9241(6) 0.4339(4) 0.7432(4) 0.048(2) Uani 1 1 d . U . . .
N7 N 1.2238(5) 0.6056(3) 0.7428(3) 0.0493(19) Uani 1 1 d . . . . .
F29 F 0.9190(5) 0.6291(3) 0.6394(3) 0.088(2) Uani 1 1 d . . . . .
N8 N 1.1328(5) 0.6045(3) 0.7247(3) 0.0494(19) Uani 1 1 d . . . . .
F11 F 0.3202(5) -0.0420(3) 0.5638(3) 0.0757(19) Uani 1 1 d . . . . .
O26 O -0.0479(5) -0.0968(4) 0.1496(3) 0.0612(18) Uani 1 1 d . . . . .
O20 O 1.2826(5) 0.7113(3) 0.8783(3) 0.0590(17) Uani 1 1 d . . . . .
F9 F 0.1495(6) 0.1845(3) 0.6139(2) 0.084(2) Uani 1 1 d . . . . .
C46 C 0.1508(6) 0.0829(4) 0.5417(4) 0.0424(18) Uani 1 1 d . U . . .
C9 C 0.4940(6) 0.4169(4) 0.7372(4) 0.0423(18) Uani 1 1 d . U . . .
N11 N -0.2906(6) -0.3617(5) -0.0606(4) 0.069(3) Uani 1 1 d . . . . .
F15 F 0.6499(6) 0.1630(3) 0.4495(3) 0.090(2) Uani 1 1 d . . . . .
C48 C 0.2140(6) -0.0069(4) 0.5197(4) 0.0409(17) Uani 1 1 d . U . . .
C51 C 0.3602(6) 0.0474(4) 0.3584(4) 0.0456(19) Uani 1 1 d . U . . .
C53 C 0.3058(7) 0.1415(4) 0.3822(4) 0.0465(19) Uani 1 1 d . U . . .
N12 N -0.2165(6) -0.2636(5) 0.0148(3) 0.068(3) Uani 1 1 d . . . . .
O17 O 0.8264(4) 0.3136(3) 0.6349(3) 0.0446(14) Uani 1 1 d . . . . .
N9 N 1.5588(6) 0.7901(4) 0.9416(3) 0.060(2) Uani 1 1 d . . . . .
C42 C 0.0068(6) -0.0313(4) 0.2962(3) 0.0400(17) Uani 1 1 d . U . . .
H42 H -0.0300 -0.0638 0.2589 0.048 Uiso 1 1 calc R . . . .
F4 F 0.3615(6) -0.0619(3) 0.3006(4) 0.110(3) Uani 1 1 d . . . . .
C20 C 1.2244(6) 0.5458(4) 0.7066(4) 0.0446(19) Uani 1 1 d . U . . .
H20 H 1.2784 0.5326 0.7079 0.054 Uiso 1 1 calc R . . . .
C87 C -0.2830(7) -0.2134(4) 0.2492(4) 0.052(2) Uani 1 1 d . U . . .
H87 H -0.3023 -0.2367 0.2718 0.062 Uiso 1 1 calc R . . . .
O23 O -0.3573(5) -0.2416(3) 0.0975(3) 0.0574(17) Uani 1 1 d . . . . .
O4 O 1.2659(5) 0.4361(3) 0.6219(3) 0.066(2) Uani 1 1 d . . . . .
F30 F 0.7875(5) 0.6505(3) 0.6300(4) 0.093(2) Uani 1 1 d . . . . .
C66 C 0.8623(6) 0.3129(4) 0.6808(4) 0.0432(18) Uani 1 1 d . U . . .
C17 C 1.0211(6) 0.3389(4) 0.5328(4) 0.0424(18) Uani 1 1 d . U . . .
C22 C 1.0766(6) 0.5464(4) 0.6792(4) 0.0424(18) Uani 1 1 d . U . . .
H22 H 1.0123 0.5352 0.6600 0.051 Uiso 1 1 calc R . . . .
C6 C 0.6062(6) 0.4274(4) 0.7445(3) 0.0407(17) Uani 1 1 d . U . . .
F19 F 0.7607(5) 0.1981(3) 0.6482(4) 0.099(3) Uani 1 1 d . . . . .
F28 F 0.8455(6) 0.6500(3) 0.7104(3) 0.097(2) Uani 1 1 d . . . . .
C47 C 0.1607(6) 0.0292(4) 0.5505(4) 0.0456(18) Uani 1 1 d . U . . .
H47 H 0.1305 0.0173 0.5778 0.055 Uiso 1 1 calc R . . . .
F58 F -0.1778(7) -0.2883(4) 0.2663(4) 0.114(3) Uani 1 1 d . . . . .
C8 C 0.6766(7) 0.4961(4) 0.7513(4) 0.052(2) Uani 1 1 d . U . . .
H8A H 0.7431 0.4967 0.7536 0.077 Uiso 1 1 calc GR . . . .
H8B H 0.6738 0.5314 0.7866 0.077 Uiso 1 1 calc GR . . . .
H8C H 0.6570 0.5031 0.7180 0.077 Uiso 1 1 calc GR . . . .
C19 C 1.1331(6) 0.5052(4) 0.6660(3) 0.0391(17) Uani 1 1 d . U . . .
C36 C -0.1987(6) 0.0694(4) 0.2599(4) 0.0419(17) Uani 1 1 d . U . . .
F7 F 0.0214(4) 0.1237(3) 0.5452(4) 0.099(3) Uani 1 1 d . . . . .
C27 C -0.2944(8) -0.2993(6) -0.0321(4) 0.069(2) Uani 1 1 d . U . . .
C60 C 0.6080(7) 0.2017(5) 0.4392(4) 0.050(2) Uani 1 1 d . U . . .
C86 C -0.3304(7) -0.1700(4) 0.2450(4) 0.0475(19) Uani 1 1 d . U . . .
C1 C 0.5256(6) 0.0993(4) 0.5329(4) 0.046(2) Uani 1 1 d . U . . .
H1A H 0.5010 0.0708 0.5520 0.069 Uiso 1 1 calc GR . . . .
H1B H 0.5964 0.1130 0.5390 0.069 Uiso 1 1 calc GR . . . .
H1C H 0.4965 0.0746 0.4915 0.069 Uiso 1 1 calc GR . . . .
C67 C 0.9112(6) 0.3686(4) 0.7348(4) 0.0499(19) Uani 1 1 d . U . . .
H67 H 0.9358 0.3618 0.7659 0.060 Uiso 1 1 calc R . . . .
F21 F 0.9107(6) 0.2188(3) 0.6423(3) 0.095(2) Uani 1 1 d . . . . .
O28 O -0.3175(5) -0.1386(3) 0.2150(2) 0.0526(16) Uani 1 1 d . . . . .
C2 C 0.5544(6) 0.2206(4) 0.5997(3) 0.0345(16) Uani 1 1 d . U . . .
H2 H 0.6209 0.2356 0.6175 0.041 Uiso 1 1 calc R . . . .
C44 C 0.0661(6) 0.0581(4) 0.3821(3) 0.0407(17) Uani 1 1 d . U . . .
H44 H 0.0756 0.0991 0.4137 0.049 Uiso 1 1 calc R . . . .
F26 F 0.5046(6) 0.3923(4) 0.4844(3) 0.116(3) Uani 1 1 d . . . . .
C26 C 1.6366(8) 0.7898(5) 0.9719(4) 0.059(2) Uani 1 1 d . U . . .
H26 H 1.6836 0.8275 1.0033 0.071 Uiso 1 1 calc R . . . .
N10 N 1.5059(6) 0.7265(4) 0.8987(4) 0.063(2) Uani 1 1 d . . . . .
O6 O -0.1938(5) -0.1975(4) 0.0500(3) 0.072(2) Uani 1 1 d . . . . .
C63 C 0.7505(8) 0.3859(5) 0.4733(4) 0.058(2) Uani 1 1 d . U . . .
C43 C 0.1164(6) -0.0901(4) 0.3140(4) 0.045(2) Uani 1 1 d . U . . .
H43A H 0.1785 -0.0773 0.3027 0.068 Uiso 1 1 calc GR . . . .
H43B H 0.0694 -0.1304 0.2821 0.068 Uiso 1 1 calc GR . . . .
H43C H 0.1261 -0.0987 0.3478 0.068 Uiso 1 1 calc GR . . . .
C39 C -0.1303(6) 0.1414(4) 0.3073(4) 0.0442(18) Uani 1 1 d . U . . .
F24 F 1.0699(7) 0.5275(5) 0.8004(3) 0.158(5) Uani 1 1 d . . . . .
C15 C 0.9311(7) 0.2735(4) 0.5184(4) 0.052(2) Uani 1 1 d . U . . .
H15A H 0.9246 0.2675 0.5535 0.078 Uiso 1 1 calc GR . . . .
H15B H 0.9411 0.2353 0.4896 0.078 Uiso 1 1 calc GR . . . .
H15C H 0.8719 0.2772 0.5031 0.078 Uiso 1 1 calc GR . . . .
F5 F 0.4992(5) 0.0155(4) 0.3456(4) 0.113(3) Uani 1 1 d . . . . .
C88 C -0.2089(7) -0.2215(4) 0.2203(4) 0.0473(19) Uani 1 1 d . U . . .
C78 C 1.4482(8) 0.7741(5) 0.7782(4) 0.053(2) Uani 1 1 d . U . . .
C34 C -0.2926(7) 0.0387(5) 0.2771(4) 0.056(2) Uani 1 1 d . U . . .
H34A H -0.3225 -0.0089 0.2515 0.084 Uiso 1 1 calc GR . . . .
H34B H -0.3381 0.0603 0.2738 0.084 Uiso 1 1 calc GR . . . .
H34C H -0.2770 0.0453 0.3170 0.084 Uiso 1 1 calc GR . . . .
C57 C 0.6707(8) 0.5167(5) 0.5967(5) 0.058(2) Uani 1 1 d . U . . .
H57 H 0.657(7) 0.548(5) 0.586(4) 0.070 Uiso 1 1 d R . . . .
F50 F -0.1704(9) -0.0465(6) -0.0131(4) 0.168(5) Uani 1 1 d . . . . .
F36 F 1.1229(8) 0.7286(6) 0.9229(4) 0.159(4) Uani 1 1 d . . . . .
F56 F -0.4778(6) -0.2245(4) 0.2698(4) 0.106(3) Uani 1 1 d . . . . .
F35 F 1.1707(10) 0.7100(6) 0.9936(5) 0.183(6) Uani 1 1 d . . . . .
C62 C 0.6931(8) 0.3160(5) 0.4436(4) 0.056(2) Uani 1 1 d . U . . .
H62 H 0.672(7) 0.302(4) 0.396(4) 0.068 Uiso 1 1 d R . . . .
C24 C 1.5538(7) 0.6863(5) 0.9021(4) 0.060(2) Uani 1 1 d . U . . .
H24 H 1.5350 0.6405 0.8771 0.072 Uiso 1 1 calc R . . . .
F27 F 0.4707(6) 0.4690(4) 0.5460(4) 0.110(3) Uani 1 1 d . . . . .
C25 C -0.3629(7) -0.2752(5) -0.0503(4) 0.058(2) Uani 1 1 d . U . . .
C83 C -0.4581(8) -0.1486(6) 0.1093(4) 0.061(2) Uani 1 1 d . U . . .
F17 F 0.8658(7) 0.4541(5) 0.4417(4) 0.144(4) Uani 1 1 d . . . . .
C61 C 0.6706(7) 0.2767(4) 0.4757(4) 0.0469(19) Uani 1 1 d . U . . .
C81 C -0.4510(8) -0.2583(5) 0.0881(4) 0.060(2) Uani 1 1 d . U . . .
C13 C 1.1822(9) 0.3198(6) 0.5101(6) 0.102(4) Uani 1 1 d . U . . .
H13A H 1.1902 0.3488 0.4908 0.154 Uiso 1 1 calc GR . . . .
H13B H 1.1486 0.2735 0.4817 0.154 Uiso 1 1 calc GR . . . .
H13C H 1.2463 0.3255 0.5289 0.154 Uiso 1 1 calc GR . . . .
C76 C 1.4919(8) 0.6741(5) 0.7427(5) 0.065(2) Uani 1 1 d . U . . .
F51 F -0.0516(8) 0.0458(6) 0.0397(5) 0.167(5) Uani 1 1 d . . . . .
C16 C 1.0197(8) 0.3576(5) 0.4821(4) 0.068(3) Uani 1 1 d . U . . .
H16A H 0.9599 0.3655 0.4751 0.101 Uiso 1 1 calc GR . . . .
H16B H 1.0221 0.3213 0.4474 0.101 Uiso 1 1 calc GR . . . .
H16C H 1.0762 0.3980 0.4914 0.101 Uiso 1 1 calc GR . . . .
F23 F 1.0029(10) 0.4742(4) 0.8436(3) 0.187(6) Uani 1 1 d . . . . .
F6 F 0.4227(9) 0.0138(5) 0.2713(4) 0.144(4) Uani 1 1 d . . . . .
C7 C 0.6462(7) 0.4099(5) 0.7928(4) 0.053(2) Uani 1 1 d . U . . .
H7A H 0.6065 0.3644 0.7851 0.080 Uiso 1 1 calc GR . . . .
H7B H 0.6429 0.4408 0.8307 0.080 Uiso 1 1 calc GR . . . .
H7C H 0.7138 0.4139 0.7925 0.080 Uiso 1 1 calc GR . . . .
C38 C -0.1817(8) 0.1846(5) 0.3460(4) 0.067(3) Uani 1 1 d . U . . .
H38A H -0.2174 0.1619 0.3671 0.101 Uiso 1 1 calc GR . . . .
H38B H -0.2271 0.1916 0.3218 0.101 Uiso 1 1 calc GR . . . .
H38C H -0.1329 0.2276 0.3734 0.101 Uiso 1 1 calc GR . . . .
F59 F -0.0667(5) -0.2517(4) 0.2212(5) 0.125(3) Uani 1 1 d . . . . .
C45 C 0.0911(8) 0.1208(5) 0.5788(5) 0.057(2) Uani 1 1 d . U . . .
C89 C -0.1597(8) -0.2720(5) 0.2229(5) 0.060(2) Uani 1 1 d . U . . .
C11 C 0.4493(7) 0.4189(5) 0.7902(4) 0.062(3) Uani 1 1 d . U . . .
H11A H 0.3788 0.4060 0.7794 0.093 Uiso 1 1 calc GR . . . .
H11B H 0.4776 0.4639 0.8216 0.093 Uiso 1 1 calc GR . . . .
H11C H 0.4634 0.3879 0.8030 0.093 Uiso 1 1 calc GR . . . .
F46 F -0.5203(12) -0.0806(8) 0.0816(6) 0.204(7) Uani 1 1 d . . . . .
C50 C 0.4092(7) 0.0016(5) 0.3174(4) 0.059(2) Uani 1 1 d . U . . .
C56 C 0.6089(7) 0.4478(5) 0.5771(4) 0.058(2) Uani 1 1 d . U . . .
C52 C 0.3377(6) 0.0934(4) 0.3439(4) 0.0487(19) Uani 1 1 d . U . . .
H52 H 0.3439 0.0924 0.3073 0.058 Uiso 1 1 calc R . . . .
C69 C 0.9842(8) 0.4913(5) 0.8033(4) 0.058(2) Uani 1 1 d . U . . .
C85 C -0.4105(8) -0.1635(5) 0.2805(4) 0.063(2) Uani 1 1 d . U . . .
C49 C 0.2287(7) -0.0638(4) 0.5329(4) 0.0460(19) Uani 1 1 d . U . . .
C59 C 0.8277(8) 0.6189(5) 0.6518(5) 0.062(2) Uani 1 1 d . U . . .
C91 C -0.1127(9) -0.0359(7) 0.0798(5) 0.085(3) Uani 1 1 d . U . . .
F55 F -0.4642(7) -0.1335(5) 0.2667(4) 0.129(4) Uani 1 1 d . . . . .
C23 C 1.5260(10) 0.8475(6) 0.9492(5) 0.083(3) Uani 1 1 d . U . . .
H23A H 1.5614 0.8853 0.9865 0.125 Uiso 1 1 calc GR . . . .
H23B H 1.4561 0.8336 0.9480 0.125 Uiso 1 1 calc GR . . . .
H23C H 1.5392 0.8606 0.9182 0.125 Uiso 1 1 calc GR . . . .
C55 C 0.5067(8) 0.4225(5) 0.5408(5) 0.059(2) Uani 1 1 d . U . . .
C73 C 1.2491(8) 0.6867(6) 0.9130(5) 0.068(3) Uani 1 1 d . U . . .
C10 C 0.4652(7) 0.4623(4) 0.7137(5) 0.062(3) Uani 1 1 d . U . . .
H10A H 0.4913 0.4596 0.6795 0.092 Uiso 1 1 calc GR . . . .
H10B H 0.4920 0.5083 0.7435 0.092 Uiso 1 1 calc GR . . . .
H10C H 0.3942 0.4474 0.7036 0.092 Uiso 1 1 calc GR . . . .
C35 C -0.2231(8) 0.0645(5) 0.1980(4) 0.059(2) Uani 1 1 d . U . . .
H35A H -0.1634 0.0736 0.1837 0.088 Uiso 1 1 calc GR . . . .
H35B H -0.2520 0.0972 0.1995 0.088 Uiso 1 1 calc GR . . . .
H35C H -0.2693 0.0198 0.1721 0.088 Uiso 1 1 calc GR . . . .
C84 C -0.5233(9) -0.1040(7) 0.1181(5) 0.074(3) Uani 1 1 d . U . . .
F49 F -0.1905(10) 0.0304(7) 0.0583(5) 0.174(5) Uani 1 1 d . . . . .
F42 F 1.4721(9) 0.8890(3) 0.8308(3) 0.137(4) Uani 1 1 d . . . . .
F57 F -0.3724(6) -0.1349(5) 0.3376(3) 0.128(3) Uani 1 1 d . . . . .
C14 C 1.1226(7) 0.3378(4) 0.5553(4) 0.059(2) Uani 1 1 d . U . . .
F60 F -0.2009(7) -0.3295(3) 0.1748(4) 0.127(3) Uani 1 1 d . . . . .
C28 C -0.2091(9) -0.3711(7) -0.0279(5) 0.084(3) Uani 1 1 d . U . . .
F34 F 1.2539(9) 0.7918(5) 0.9812(5) 0.179(5) Uani 1 1 d . . . . .
C32 C -0.0661(11) -0.2625(8) -0.0186(6) 0.123(5) Uani 1 1 d . U . . .
H32A H -0.1005 -0.2710 -0.0563 0.185 Uiso 1 1 calc GR . . . .
H32B H -0.0153 -0.2814 -0.0238 0.185 Uiso 1 1 calc GR . . . .
H32C H -0.0363 -0.2145 0.0055 0.185 Uiso 1 1 calc GR . . . .
C33 C -0.0857(10) -0.2790(8) 0.0715(6) 0.108(4) Uani 1 1 d . U . . .
H33A H -0.0499 -0.2309 0.0917 0.162 Uiso 1 1 calc GR . . . .
H33B H -0.0398 -0.3019 0.0668 0.162 Uiso 1 1 calc GR . . . .
H33C H -0.1309 -0.2929 0.0938 0.162 Uiso 1 1 calc GR . . . .
C21 C 1.1070(7) 0.6633(5) 0.7560(5) 0.065(3) Uani 1 1 d . U . . .
H21A H 1.0884 0.6624 0.7913 0.097 Uiso 1 1 calc GR . . . .
H21B H 1.0525 0.6622 0.7314 0.097 Uiso 1 1 calc GR . . . .
H21C H 1.1632 0.7040 0.7659 0.097 Uiso 1 1 calc GR . . . .
C79 C 1.4630(9) 0.8445(5) 0.7799(5) 0.062(2) Uani 1 1 d . U . . .
C74 C 1.1999(9) 0.7294(7) 0.9540(5) 0.081(3) Uani 1 1 d . U . . .
C65 C 0.8510(7) 0.2417(5) 0.6744(4) 0.053(2) Uani 1 1 d . U . . .
C80 C -0.5075(9) -0.3356(6) 0.0675(5) 0.078(3) Uani 1 1 d . U . . .
C93 C 0.0091(9) -0.0556(7) 0.1323(5) 0.090(3) Uani 1 1 d . U . . .
C58 C 0.7706(7) 0.5428(5) 0.6291(4) 0.055(2) Uani 1 1 d . U . . .
F8 F 0.0516(11) 0.0931(5) 0.6119(6) 0.217(7) Uani 1 1 d . . . . .
C77 C 1.5009(8) 0.7379(5) 0.7465(5) 0.065(2) Uani 1 1 d . U . . .
H77 H 1.5439 0.7563 0.7268 0.078 Uiso 1 1 calc R . . . .
F47 F -0.5002(8) -0.0567(6) 0.1675(4) 0.172(5) Uani 1 1 d . . . . .
F1 F 0.2112(11) 0.2023(8) 0.3705(7) 0.222(8) Uani 1 1 d . . . . .
F40 F 1.3883(10) 0.8402(5) 0.7479(5) 0.184(6) Uani 1 1 d . . . . .
C30 C -0.2569(11) -0.4042(7) 0.0086(6) 0.111(4) Uani 1 1 d . U . . .
H30A H -0.2894 -0.3772 0.0333 0.167 Uiso 1 1 calc GR . . . .
H30B H -0.2073 -0.4080 0.0327 0.167 Uiso 1 1 calc GR . . . .
H30C H -0.3049 -0.4485 -0.0167 0.167 Uiso 1 1 calc GR . . . .
C90 C -0.1312(11) -0.0001(9) 0.0414(6) 0.099(3) Uani 1 1 d . U . . .
C82 C -0.5049(8) -0.2166(6) 0.0934(4) 0.069(2) Uani 1 1 d . U . . .
H82 H -0.5737 -0.2351 0.0860 0.082 Uiso 1 1 calc R . . . .
F16 F 0.7295(9) 0.3910(4) 0.3818(4) 0.189(6) Uani 1 1 d . . . . .
C64 C 0.7698(10) 0.4230(6) 0.4344(5) 0.072(3) Uani 1 1 d . U . . .
F25 F 0.4406(5) 0.3787(4) 0.5534(4) 0.114(3) Uani 1 1 d . . . . .
C54 C 0.2910(8) 0.1930(5) 0.3649(5) 0.060(2) Uani 1 1 d . U . . .
F44 F -0.4845(9) -0.3559(4) 0.1032(4) 0.176(6) Uani 1 1 d . . . . .
C31 C -0.1424(9) -0.2964(7) 0.0124(5) 0.086(3) Uani 1 1 d . U . . .
F31 F 1.3788(6) 0.5226(4) 0.8983(3) 0.096(2) Uani 1 1 d . . . . .
O13 O 0.7009(4) 0.2939(3) 0.5291(2) 0.0397(13) Uani 1 1 d . . . . .
F33 F 1.2460(5) 0.4685(3) 0.8325(3) 0.095(2) Uani 1 1 d . . . . .
F39 F 1.6125(7) 0.6267(4) 0.7377(6) 0.138(4) Uani 1 1 d . . . . .
F37 F 1.4856(8) 0.5737(5) 0.6639(4) 0.130(3) Uani 1 1 d . . . . .
F32 F 1.2376(7) 0.5111(4) 0.9227(4) 0.127(3) Uani 1 1 d . . . . .
C37 C -0.0550(8) 0.1811(5) 0.2806(5) 0.069(3) Uani 1 1 d . U . . .
H37A H -0.0001 0.2166 0.3114 0.103 Uiso 1 1 calc GR . . . .
H37B H -0.0877 0.2005 0.2617 0.103 Uiso 1 1 calc GR . . . .
H37C H -0.0313 0.1506 0.2522 0.103 Uiso 1 1 calc GR . . . .
F18 F 0.7468(9) 0.4783(5) 0.4536(5) 0.150(4) Uani 1 1 d . . . . .
F45 F -0.4861(7) -0.3707(4) 0.0182(4) 0.128(3) Uani 1 1 d . . . . .
C72 C 1.2536(7) 0.6296(6) 0.9177(4) 0.070(3) Uani 1 1 d . U . . .
H72 H 1.2296 0.6194 0.9474 0.084 Uiso 1 1 calc R . . . .
C71 C 1.2933(7) 0.5873(5) 0.8791(4) 0.062(2) Uani 1 1 d . U . . .
F38 F 1.5923(9) 0.6659(5) 0.6734(5) 0.167(4) Uani 1 1 d . U . . .
F41 F 1.5355(9) 0.8659(5) 0.7584(6) 0.186(6) Uani 1 1 d . . . . .
C70 C 1.2882(9) 0.5217(6) 0.8842(5) 0.071(3) Uani 1 1 d . U . . .
C92 C -0.0160(10) -0.0248(8) 0.1000(5) 0.099(3) Uani 1 1 d . U . . .
H92 H 0.0342 0.0046 0.0916 0.118 Uiso 1 1 calc R . . . .
C75 C 1.5514(11) 0.6368(7) 0.7052(6) 0.079(3) Uani 1 1 d . U . . .
C12 C 1.1129(10) 0.2968(6) 0.5922(6) 0.100(4) Uani 1 1 d . U . . .
H12A H 1.1774 0.3072 0.6139 0.150 Uiso 1 1 calc GR . . . .
H12B H 1.0840 0.2492 0.5663 0.150 Uiso 1 1 calc GR . . . .
H12C H 1.0712 0.3085 0.6190 0.150 Uiso 1 1 calc GR . . . .
F48 F -0.6171(7) -0.1391(6) 0.1086(8) 0.222(8) Uani 1 1 d . . . . .
C29 C -0.1605(11) -0.4092(8) -0.0686(6) 0.124(4) Uani 1 1 d . U . . .
H29A H -0.1981 -0.4568 -0.0836 0.186 Uiso 1 1 calc GR . . . .
H29B H -0.0949 -0.3990 -0.0485 0.186 Uiso 1 1 calc GR . . . .
H29C H -0.1563 -0.3969 -0.1007 0.186 Uiso 1 1 calc GR . . . .
F2 F 0.3508(12) 0.2507(6) 0.3969(6) 0.209(5) Uani 1 1 d . U . . .
F22 F 0.9464(10) 0.5338(7) 0.8240(4) 0.234(9) Uani 1 1 d . . . . .
F43 F -0.6049(6) -0.3537(5) 0.0561(6) 0.178(5) Uani 1 1 d . . . . .
F54 F 0.1778(7) -0.0103(9) 0.1318(7) 0.226(8) Uani 1 1 d . . . . .
F53 F 0.1495(7) -0.0271(7) 0.2009(5) 0.172(4) Uani 1 1 d . U . . .
F52 F 0.1316(9) -0.1062(9) 0.1276(12) 0.341(15) Uani 1 1 d . . . . .
C94 C 0.1173(11) -0.0488(10) 0.1460(7) 0.107(4) Uani 1 1 d . U . . .


_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 O2 2.341(5) . ?
Dy1 O15 2.372(6) . ?
Dy1 O18 2.397(5) . ?
Dy1 O14 2.435(6) . ?
Dy1 O16 2.357(6) . ?
Dy1 O3 2.297(6) . ?
Dy1 O17 2.399(6) . ?
Dy1 O13 2.331(5) . ?
Dy2 O25 2.385(6) . ?
Dy2 O24 2.343(6) . ?
Dy2 O7 2.285(5) . ?
Dy2 O27 2.324(7) . ?
Dy2 O26 2.398(7) . ?
Dy2 O23 2.371(6) . ?
Dy2 O28 2.394(6) . ?
Dy2 O6 2.359(6) . ?
Cu1 O9 1.984(5) . ?
Cu1 O12 1.973(5) . ?
Cu1 O11 1.969(5) . ?
Cu1 O10 1.959(6) . ?
Cu1 N16 2.496(6) . ?
Cu1 N1 2.343(6) . ?
Cu2 O21 1.978(6) . ?
Cu2 O22 1.998(6) . ?
Cu2 O19 2.004(7) . ?
Cu2 N7 2.315(7) . ?
Cu2 O20 1.964(6) . ?
Cu2 N10 2.412(8) . ?
O25 C91 1.248(12) . ?
O2 N3 1.305(8) . ?
O24 C83 1.249(12) . ?
F3 C54 1.310(12) . ?
O9 C53 1.268(10) . ?
O12 C48 1.269(10) . ?
O21 C76 1.253(11) . ?
O15 C56 1.286(11) . ?
C5 N3 1.337(9) . ?
C5 N4 1.356(10) . ?
C5 C3 1.435(10) . ?
O11 C46 1.254(9) . ?
O1 N4 1.281(8) . ?
O18 C68 1.252(11) . ?
O10 C51 1.259(10) . ?
N13 O8 1.285(8) . ?
N13 C40 1.373(10) . ?
N13 C39 1.502(10) . ?
O14 C63 1.252(11) . ?
N14 C40 1.335(10) . ?
N14 O7 1.296(8) . ?
N14 C36 1.484(10) . ?
N15 N16 1.364(8) . ?
N15 C42 1.331(10) . ?
N15 C43 1.461(10) . ?
O16 C58 1.254(11) . ?
O3 N5 1.305(8) . ?
O22 C78 1.263(11) . ?
N3 C6 1.534(10) . ?
O19 C71 1.260(11) . ?
C40 C41 1.424(11) . ?
N2 N1 1.383(9) . ?
N2 C1 1.461(10) . ?
N2 C2 1.333(9) . ?
F13 C60 1.352(11) . ?
F14 C60 1.326(10) . ?
N6 C18 1.345(11) . ?
N6 O4 1.261(9) . ?
N6 C14 1.514(10) . ?
C4 N1 1.313(10) . ?
C4 C3 1.419(10) . ?
F20 C65 1.347(10) . ?
F12 C49 1.307(10) . ?
N4 C9 1.527(10) . ?
N16 C44 1.318(10) . ?
O27 C88 1.299(10) . ?
C41 C42 1.398(11) . ?
C41 C44 1.420(10) . ?
N5 C18 1.345(10) . ?
N5 C17 1.491(10) . ?
C18 C19 1.418(11) . ?
O5 N11 1.275(10) . ?
C3 C2 1.404(11) . ?
F10 C49 1.352(10) . ?
C68 C67 1.386(12) . ?
C68 C69 1.531(12) . ?
N7 N8 1.360(10) . ?
N7 C20 1.327(10) . ?
F29 C59 1.357(12) . ?
N8 C22 1.329(10) . ?
N8 C21 1.458(11) . ?
F11 C49 1.328(10) . ?
O26 C93 1.292(13) . ?
O20 C73 1.272(13) . ?
F9 C45 1.329(11) . ?
C46 C47 1.389(12) . ?
C46 C45 1.532(13) . ?
C9 C6 1.559(12) . ?
C9 C11 1.525(12) . ?
C9 C10 1.533(13) . ?
N11 C27 1.355(13) . ?
N11 C28 1.516(14) . ?
F15 C60 1.319(11) . ?
C48 C47 1.372(12) . ?
C48 C49 1.548(12) . ?
C51 C50 1.555(13) . ?
C51 C52 1.370(13) . ?
C53 C52 1.390(12) . ?
C53 C54 1.483(14) . ?
N12 C27 1.354(12) . ?
N12 O6 1.347(11) . ?
N12 C31 1.491(14) . ?
O17 C66 1.246(10) . ?
N9 C26 1.324(12) . ?
N9 N10 1.362(10) . ?
N9 C23 1.493(13) . ?
F4 C50 1.283(11) . ?
C20 C19 1.405(11) . ?
C87 C86 1.412(13) . ?
C87 C88 1.365(13) . ?
O23 C81 1.272(11) . ?
F30 C59 1.312(12) . ?
C66 C67 1.394(12) . ?
C66 C65 1.541(12) . ?
C17 C15 1.546(11) . ?
C17 C16 1.510(13) . ?
C17 C14 1.556(13) . ?
C22 C19 1.403(12) . ?
C6 C8 1.530(11) . ?
C6 C7 1.558(11) . ?
F19 C65 1.306(11) . ?
F28 C59 1.335(12) . ?
F58 C89 1.315(12) . ?
C36 C39 1.557(11) . ?
C36 C34 1.511(13) . ?
C36 C35 1.536(11) . ?
F7 C45 1.311(12) . ?
C27 C25 1.414(14) . ?
C60 C61 1.524(12) . ?
C86 O28 1.227(10) . ?
C86 C85 1.530(13) . ?
F21 C65 1.322(12) . ?
F26 C55 1.316(13) . ?
C26 C25 1.383(14) 1_766 ?
N10 C24 1.346(12) . ?
C63 C62 1.409(13) . ?
C63 C64 1.528(14) . ?
C39 C38 1.523(13) . ?
C39 C37 1.570(13) . ?
F24 C69 1.291(12) . ?
F5 C50 1.323(12) . ?
C88 C89 1.565(14) . ?
C78 C79 1.555(13) . ?
C78 C77 1.376(13) . ?
C57 C56 1.417(13) . ?
C57 C58 1.428(14) . ?
F50 C90 1.315(17) . ?
F36 C74 1.314(15) . ?
F56 C85 1.349(12) . ?
F35 C74 1.299(15) . ?
C62 C61 1.422(12) . ?
C24 C25 1.411(13) 1_766 ?
F27 C55 1.301(11) . ?
C25 C26 1.383(14) 1_344 ?
C25 C24 1.411(12) 1_344 ?
C83 C84 1.572(16) . ?
C83 C82 1.374(15) . ?
F17 C64 1.317(14) . ?
C61 O13 1.251(10) . ?
C81 C80 1.557(15) . ?
C81 C82 1.394(15) . ?
C13 C14 1.493(15) . ?
C76 C77 1.400(13) . ?
C76 C75 1.528(15) . ?
F51 C90 1.320(15) . ?
F23 C69 1.271(13) . ?
F6 C50 1.319(12) . ?
F59 C89 1.296(12) . ?
C45 F8 1.305(12) . ?
C89 F60 1.317(12) . ?
F46 C84 1.236(16) . ?
C56 C55 1.496(13) . ?
C69 F22 1.231(13) . ?
C85 F55 1.303(13) . ?
C85 F57 1.321(12) . ?
C59 C58 1.528(13) . ?
C91 C90 1.559(18) . ?
C91 C92 1.369(17) . ?
C55 F25 1.320(12) . ?
C73 C74 1.518(16) . ?
C73 C72 1.391(16) . ?
C84 F47 1.230(13) . ?
C84 F48 1.300(15) . ?
F49 C90 1.272(18) . ?
F42 C79 1.260(12) . ?
C14 C12 1.555(16) . ?
C28 C30 1.50(2) . ?
C28 C31 1.547(17) . ?
C28 C29 1.456(17) . ?
F34 C74 1.267(15) . ?
C32 C31 1.59(2) . ?
C33 C31 1.491(16) . ?
C79 F40 1.259(13) . ?
C79 F41 1.272(13) . ?
C80 F44 1.240(15) . ?
C80 F45 1.317(14) . ?
C80 F43 1.319(15) . ?
C93 C92 1.373(18) . ?
C93 C94 1.53(2) . ?
F1 C54 1.253(14) . ?
F16 C64 1.230(12) . ?
C64 F18 1.335(15) . ?
C54 F2 1.233(14) . ?
F31 C70 1.332(13) . ?
F33 C70 1.325(12) . ?
F39 C75 1.303(16) . ?
F37 C75 1.388(16) . ?
F32 C70 1.314(13) . ?
C72 C71 1.389(14) . ?
C71 C70 1.550(16) . ?
F38 C75 1.304(14) . ?
F54 C94 1.226(17) . ?
F53 C94 1.272(16) . ?
F52 C94 1.31(2) . ?

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
O2 Dy1 O15 73.6(2) . . ?
O2 Dy1 O18 74.97(19) . . ?
O2 Dy1 O14 144.74(19) . . ?
O2 Dy1 O16 103.7(2) . . ?
O2 Dy1 O17 69.0(2) . . ?
O15 Dy1 O18 126.2(2) . . ?
O15 Dy1 O14 71.6(2) . . ?
O15 Dy1 O17 131.27(19) . . ?
O18 Dy1 O14 132.11(19) . . ?
O18 Dy1 O17 71.90(19) . . ?
O16 Dy1 O15 73.3(2) . . ?
O16 Dy1 O18 73.3(2) . . ?
O16 Dy1 O14 71.5(2) . . ?
O16 Dy1 O17 145.10(19) . . ?
O3 Dy1 O2 145.5(2) . . ?
O3 Dy1 O15 140.9(2) . . ?
O3 Dy1 O18 79.4(2) . . ?
O3 Dy1 O14 69.5(2) . . ?
O3 Dy1 O16 90.5(2) . . ?
O3 Dy1 O17 81.4(2) . . ?
O3 Dy1 O13 95.7(2) . . ?
O17 Dy1 O14 134.2(2) . . ?
O13 Dy1 O2 94.12(18) . . ?
O13 Dy1 O15 76.4(2) . . ?
O13 Dy1 O18 148.3(2) . . ?
O13 Dy1 O14 72.37(19) . . ?
O13 Dy1 O16 138.4(2) . . ?
O13 Dy1 O17 76.35(19) . . ?
O25 Dy2 O26 74.7(2) . . ?
O25 Dy2 O28 134.6(2) . . ?
O24 Dy2 O25 70.9(2) . . ?
O24 Dy2 O26 144.0(2) . . ?
O24 Dy2 O23 72.5(2) . . ?
O24 Dy2 O28 72.1(2) . . ?
O24 Dy2 O6 105.1(2) . . ?
O7 Dy2 O25 83.2(2) . . ?
O7 Dy2 O24 92.8(2) . . ?
O7 Dy2 O27 95.6(2) . . ?
O7 Dy2 O26 72.6(2) . . ?
O7 Dy2 O23 146.6(2) . . ?
O7 Dy2 O28 73.1(2) . . ?
O7 Dy2 O6 139.9(2) . . ?
O27 Dy2 O25 150.1(2) . . ?
O27 Dy2 O24 138.8(2) . . ?
O27 Dy2 O26 76.5(2) . . ?
O27 Dy2 O23 78.7(2) . . ?
O27 Dy2 O28 72.0(2) . . ?
O27 Dy2 O6 93.9(3) . . ?
O23 Dy2 O25 117.7(2) . . ?
O23 Dy2 O26 135.5(2) . . ?
O23 Dy2 O28 73.9(2) . . ?
O28 Dy2 O26 130.0(2) . . ?
O6 Dy2 O25 69.8(3) . . ?
O6 Dy2 O26 72.1(2) . . ?
O6 Dy2 O23 73.4(2) . . ?
O6 Dy2 O28 146.3(2) . . ?
O9 Cu1 N16 80.4(2) . . ?
O9 Cu1 N1 89.7(2) . . ?
O12 Cu1 O9 176.8(2) . . ?
O12 Cu1 N16 97.5(2) . . ?
O12 Cu1 N1 92.9(2) . . ?
O11 Cu1 O9 89.0(2) . . ?
O11 Cu1 O12 93.1(2) . . ?
O11 Cu1 N16 81.4(2) . . ?
O11 Cu1 N1 84.7(2) . . ?
O10 Cu1 O9 91.5(2) . . ?
O10 Cu1 O12 86.0(2) . . ?
O10 Cu1 O11 174.6(2) . . ?
O10 Cu1 N16 93.3(2) . . ?
O10 Cu1 N1 100.7(2) . . ?
N1 Cu1 N16 163.0(2) . . ?
O21 Cu2 O22 91.6(2) . . ?
O21 Cu2 O19 88.8(3) . . ?
O21 Cu2 N7 87.0(2) . . ?
O21 Cu2 N10 86.0(3) . . ?
O22 Cu2 O19 177.7(2) . . ?
O22 Cu2 N7 96.0(3) . . ?
O22 Cu2 N10 93.6(3) . . ?
O19 Cu2 N7 86.4(3) . . ?
O19 Cu2 N10 84.1(3) . . ?
N7 Cu2 N10 168.3(3) . . ?
O20 Cu2 O21 176.9(3) . . ?
O20 Cu2 O22 87.8(3) . . ?
O20 Cu2 O19 91.7(3) . . ?
O20 Cu2 N7 96.1(3) . . ?
O20 Cu2 N10 91.0(3) . . ?
C91 O25 Dy2 131.2(7) . . ?
N3 O2 Dy1 132.5(4) . . ?
C83 O24 Dy2 133.9(7) . . ?
C53 O9 Cu1 122.9(6) . . ?
C48 O12 Cu1 123.1(5) . . ?
C76 O21 Cu2 124.3(6) . . ?
C56 O15 Dy1 131.6(6) . . ?
N3 C5 N4 109.6(6) . . ?
N3 C5 C3 125.5(7) . . ?
N4 C5 C3 124.7(7) . . ?
C46 O11 Cu1 122.8(5) . . ?
C68 O18 Dy1 133.3(5) . . ?
C51 O10 Cu1 122.9(6) . . ?
O8 N13 C40 124.2(7) . . ?
O8 N13 C39 122.6(6) . . ?
C40 N13 C39 112.1(6) . . ?
C63 O14 Dy1 134.5(6) . . ?
C40 N14 C36 113.3(6) . . ?
O7 N14 C40 122.9(7) . . ?
O7 N14 C36 123.4(6) . . ?
N16 N15 C43 119.6(6) . . ?
C42 N15 N16 112.1(6) . . ?
C42 N15 C43 128.3(6) . . ?
C58 O16 Dy1 132.6(6) . . ?
N5 O3 Dy1 148.3(5) . . ?
C78 O22 Cu2 124.5(6) . . ?
O2 N3 C5 125.5(6) . . ?
O2 N3 C6 121.0(6) . . ?
C5 N3 C6 112.0(6) . . ?
C71 O19 Cu2 124.2(7) . . ?
N13 C40 C41 125.5(7) . . ?
N14 C40 N13 107.1(7) . . ?
N14 C40 C41 127.3(7) . . ?
N1 N2 C1 119.1(6) . . ?
C2 N2 N1 112.1(6) . . ?
C2 N2 C1 128.5(7) . . ?
C18 N6 C14 111.6(7) . . ?
O4 N6 C18 126.3(7) . . ?
O4 N6 C14 121.7(7) . . ?
N1 C4 C3 111.7(7) . . ?
N14 O7 Dy2 165.0(5) . . ?
C5 N4 C9 112.5(6) . . ?
O1 N4 C5 125.2(6) . . ?
O1 N4 C9 122.1(7) . . ?
N15 N16 Cu1 135.7(5) . . ?
C44 N16 Cu1 115.9(5) . . ?
C44 N16 N15 104.8(6) . . ?
C88 O27 Dy2 134.7(6) . . ?
C42 C41 C40 128.5(7) . . ?
C42 C41 C44 102.7(7) . . ?
C44 C41 C40 128.8(7) . . ?
O3 N5 C18 124.1(7) . . ?
O3 N5 C17 121.3(6) . . ?
C18 N5 C17 112.5(7) . . ?
N6 C18 N5 108.5(7) . . ?
N6 C18 C19 124.1(7) . . ?
N5 C18 C19 127.4(8) . . ?
N2 N1 Cu1 133.3(5) . . ?
C4 N1 Cu1 120.0(5) . . ?
C4 N1 N2 105.1(6) . . ?
C4 C3 C5 127.8(8) . . ?
C2 C3 C5 127.1(7) . . ?
C2 C3 C4 104.2(7) . . ?
O18 C68 C67 129.3(8) . . ?
O18 C68 C69 114.0(8) . . ?
C67 C68 C69 116.7(8) . . ?
N8 N7 Cu2 137.3(5) . . ?
C20 N7 Cu2 117.2(6) . . ?
C20 N7 N8 105.0(6) . . ?
N7 N8 C21 119.3(7) . . ?
C22 N8 N7 112.6(7) . . ?
C22 N8 C21 128.0(8) . . ?
C93 O26 Dy2 130.9(8) . . ?
C73 O20 Cu2 124.5(7) . . ?
O11 C46 C47 130.0(8) . . ?
O11 C46 C45 112.1(7) . . ?
C47 C46 C45 117.8(8) . . ?
N4 C9 C6 100.8(6) . . ?
N4 C9 C10 106.0(7) . . ?
C11 C9 N4 108.6(7) . . ?
C11 C9 C6 116.3(7) . . ?
C11 C9 C10 109.7(9) . . ?
C10 C9 C6 114.4(7) . . ?
O5 N11 C27 125.8(9) . . ?
O5 N11 C28 121.5(9) . . ?
C27 N11 C28 112.3(8) . . ?
O12 C48 C47 129.2(8) . . ?
O12 C48 C49 110.5(8) . . ?
C47 C48 C49 120.3(8) . . ?
O10 C51 C50 111.4(8) . . ?
O10 C51 C52 129.2(9) . . ?
C52 C51 C50 119.3(8) . . ?
O9 C53 C52 127.2(8) . . ?
O9 C53 C54 114.4(8) . . ?
C52 C53 C54 118.4(8) . . ?
C27 N12 C31 113.4(9) . . ?
O6 N12 C27 122.1(9) . . ?
O6 N12 C31 121.8(8) . . ?
C66 O17 Dy1 134.7(6) . . ?
C26 N9 N10 109.8(8) . . ?
C26 N9 C23 129.4(8) . . ?
N10 N9 C23 120.8(8) . . ?
N15 C42 C41 108.0(7) . . ?
N7 C20 C19 111.4(8) . . ?
C88 C87 C86 120.5(9) . . ?
C81 O23 Dy2 132.6(7) . . ?
O17 C66 C67 127.1(8) . . ?
O17 C66 C65 114.1(7) . . ?
C67 C66 C65 118.8(8) . . ?
N5 C17 C15 111.0(7) . . ?
N5 C17 C16 106.5(7) . . ?
N5 C17 C14 100.2(6) . . ?
C15 C17 C14 114.3(8) . . ?
C16 C17 C15 110.3(7) . . ?
C16 C17 C14 113.7(8) . . ?
N8 C22 C19 106.7(7) . . ?
N3 C6 C9 101.5(6) . . ?
N3 C6 C7 104.2(7) . . ?
C8 C6 N3 109.8(7) . . ?
C8 C6 C9 115.7(7) . . ?
C8 C6 C7 110.1(7) . . ?
C7 C6 C9 114.4(7) . . ?
C48 C47 C46 121.5(8) . . ?
C20 C19 C18 127.5(8) . . ?
C22 C19 C18 127.9(8) . . ?
C22 C19 C20 104.2(7) . . ?
N14 C36 C39 101.3(6) . . ?
N14 C36 C34 106.1(7) . . ?
N14 C36 C35 110.3(7) . . ?
C34 C36 C39 113.9(7) . . ?
C34 C36 C35 110.3(7) . . ?
C35 C36 C39 114.3(7) . . ?
N11 C27 C25 126.3(9) . . ?
N12 C27 N11 106.8(9) . . ?
N12 C27 C25 126.8(11) . . ?
F13 C60 C61 108.1(8) . . ?
F14 C60 F13 106.2(7) . . ?
F14 C60 C61 115.8(8) . . ?
F15 C60 F13 105.9(8) . . ?
F15 C60 F14 108.7(9) . . ?
F15 C60 C61 111.5(7) . . ?
C87 C86 C85 115.9(9) . . ?
O28 C86 C87 127.9(9) . . ?
O28 C86 C85 116.1(9) . . ?
C68 C67 C66 121.5(8) . . ?
C86 O28 Dy2 134.8(6) . . ?
N2 C2 C3 106.9(7) . . ?
N16 C44 C41 112.4(7) . . ?
N9 C26 C25 109.4(8) . 1_766 ?
N9 N10 Cu2 135.6(6) . . ?
C24 N10 Cu2 117.1(6) . . ?
C24 N10 N9 107.2(8) . . ?
N12 O6 Dy2 135.5(6) . . ?
O14 C63 C62 127.5(9) . . ?
O14 C63 C64 117.0(8) . . ?
C62 C63 C64 115.4(9) . . ?
N13 C39 C36 99.3(6) . . ?
N13 C39 C38 110.9(7) . . ?
N13 C39 C37 104.9(7) . . ?
C36 C39 C37 112.0(7) . . ?
C38 C39 C36 116.5(7) . . ?
C38 C39 C37 111.9(8) . . ?
O27 C88 C87 128.0(9) . . ?
O27 C88 C89 111.7(8) . . ?
C87 C88 C89 120.3(9) . . ?
O22 C78 C79 113.4(8) . . ?
O22 C78 C77 128.0(9) . . ?
C77 C78 C79 118.6(9) . . ?
C56 C57 C58 121.3(10) . . ?
C63 C62 C61 120.0(8) . . ?
N10 C24 C25 109.0(9) . 1_766 ?
C26 C25 C27 129.4(9) 1_344 . ?
C26 C25 C24 104.5(9) 1_344 1_344 ?
C24 C25 C27 126.1(10) 1_344 . ?
O24 C83 C84 113.8(10) . . ?
O24 C83 C82 127.8(11) . . ?
C82 C83 C84 118.4(10) . . ?
C62 C61 C60 115.5(8) . . ?
O13 C61 C60 115.3(7) . . ?
O13 C61 C62 129.0(8) . . ?
O23 C81 C80 112.8(10) . . ?
O23 C81 C82 127.8(10) . . ?
C82 C81 C80 119.4(10) . . ?
O21 C76 C77 128.9(10) . . ?
O21 C76 C75 112.5(9) . . ?
C77 C76 C75 118.6(9) . . ?
F9 C45 C46 110.2(8) . . ?
F7 C45 F9 106.3(8) . . ?
F7 C45 C46 111.0(8) . . ?
F8 C45 F9 107.6(10) . . ?
F8 C45 C46 112.1(9) . . ?
F8 C45 F7 109.6(11) . . ?
F58 C89 C88 111.9(9) . . ?
F58 C89 F60 104.8(9) . . ?
F59 C89 F58 114.1(10) . . ?
F59 C89 C88 112.4(8) . . ?
F59 C89 F60 104.1(11) . . ?
F60 C89 C88 108.7(8) . . ?
F4 C50 C51 113.4(8) . . ?
F4 C50 F5 106.3(10) . . ?
F4 C50 F6 110.0(9) . . ?
F5 C50 C51 109.9(8) . . ?
F6 C50 C51 111.8(9) . . ?
F6 C50 F5 105.0(9) . . ?
O15 C56 C57 126.5(9) . . ?
O15 C56 C55 114.6(8) . . ?
C57 C56 C55 118.9(9) . . ?
C51 C52 C53 122.0(8) . . ?
F24 C69 C68 112.3(9) . . ?
F23 C69 C68 116.7(9) . . ?
F23 C69 F24 104.7(11) . . ?
F22 C69 C68 113.4(9) . . ?
F22 C69 F24 102.3(12) . . ?
F22 C69 F23 106.1(12) . . ?
F56 C85 C86 111.9(9) . . ?
F55 C85 C86 113.2(9) . . ?
F55 C85 F56 103.4(10) . . ?
F55 C85 F57 112.1(10) . . ?
F57 C85 C86 111.3(9) . . ?
F57 C85 F56 104.3(10) . . ?
F12 C49 F10 107.9(7) . . ?
F12 C49 F11 108.5(8) . . ?
F12 C49 C48 113.5(7) . . ?
F10 C49 C48 112.0(8) . . ?
F11 C49 F10 104.8(7) . . ?
F11 C49 C48 109.6(7) . . ?
F29 C59 C58 109.0(9) . . ?
F30 C59 F29 106.7(9) . . ?
F30 C59 F28 109.0(9) . . ?
F30 C59 C58 116.2(9) . . ?
F28 C59 F29 104.6(9) . . ?
F28 C59 C58 110.7(9) . . ?
O25 C91 C90 111.5(11) . . ?
O25 C91 C92 131.5(12) . . ?
C92 C91 C90 116.9(11) . . ?
F26 C55 C56 111.0(9) . . ?
F26 C55 F25 107.4(10) . . ?
F27 C55 F26 105.0(9) . . ?
F27 C55 C56 115.1(9) . . ?
F27 C55 F25 105.0(10) . . ?
F25 C55 C56 112.7(8) . . ?
O20 C73 C74 111.2(11) . . ?
O20 C73 C72 129.1(11) . . ?
C72 C73 C74 119.8(11) . . ?
F46 C84 C83 111.6(11) . . ?
F46 C84 F48 103.3(13) . . ?
F47 C84 C83 113.8(10) . . ?
F47 C84 F46 108.3(14) . . ?
F47 C84 F48 107.0(14) . . ?
F48 C84 C83 112.3(11) . . ?
N6 C14 C17 100.3(7) . . ?
N6 C14 C12 103.9(8) . . ?
C13 C14 N6 110.6(8) . . ?
C13 C14 C17 115.6(10) . . ?
C13 C14 C12 112.9(10) . . ?
C12 C14 C17 112.1(9) . . ?
N11 C28 C31 100.6(10) . . ?
C30 C28 N11 106.1(11) . . ?
C30 C28 C31 109.5(11) . . ?
C29 C28 N11 111.1(10) . . ?
C29 C28 C30 114.1(14) . . ?
C29 C28 C31 114.4(12) . . ?
F42 C79 C78 112.7(9) . . ?
F42 C79 F41 109.5(12) . . ?
F40 C79 C78 109.7(10) . . ?
F40 C79 F42 106.7(11) . . ?
F40 C79 F41 104.5(12) . . ?
F41 C79 C78 113.2(9) . . ?
F36 C74 C73 109.3(10) . . ?
F35 C74 F36 108.4(12) . . ?
F35 C74 C73 114.3(13) . . ?
F34 C74 F36 103.7(14) . . ?
F34 C74 F35 106.5(11) . . ?
F34 C74 C73 113.9(11) . . ?
F20 C65 C66 112.6(8) . . ?
F19 C65 F20 107.4(8) . . ?
F19 C65 C66 111.6(8) . . ?
F19 C65 F21 107.0(9) . . ?
F21 C65 F20 107.4(8) . . ?
F21 C65 C66 110.7(8) . . ?
F44 C80 C81 113.1(9) . . ?
F44 C80 F45 105.9(13) . . ?
F44 C80 F43 108.1(12) . . ?
F45 C80 C81 110.2(10) . . ?
F45 C80 F43 105.9(10) . . ?
F43 C80 C81 113.2(12) . . ?
O26 C93 C92 129.2(12) . . ?
O26 C93 C94 111.4(12) . . ?
C92 C93 C94 119.0(12) . . ?
O16 C58 C57 127.5(9) . . ?
O16 C58 C59 115.5(9) . . ?
C57 C58 C59 116.6(9) . . ?
C78 C77 C76 122.2(10) . . ?
F50 C90 F51 106.5(13) . . ?
F50 C90 C91 108.2(14) . . ?
F51 C90 C91 115.7(13) . . ?
F49 C90 F50 108.3(14) . . ?
F49 C90 F51 105.4(16) . . ?
F49 C90 C91 112.4(12) . . ?
C83 C82 C81 121.3(10) . . ?
F17 C64 C63 110.4(10) . . ?
F17 C64 F18 97.0(10) . . ?
F16 C64 C63 118.2(9) . . ?
F16 C64 F17 110.6(13) . . ?
F16 C64 F18 105.5(12) . . ?
F18 C64 C63 113.0(11) . . ?
F3 C54 C53 120.1(9) . . ?
F1 C54 F3 103.8(11) . . ?
F1 C54 C53 116.2(9) . . ?
F2 C54 F3 101.5(11) . . ?
F2 C54 C53 112.5(11) . . ?
F2 C54 F1 99.9(12) . . ?
N12 C31 C28 100.1(9) . . ?
N12 C31 C32 102.2(12) . . ?
C28 C31 C32 113.5(10) . . ?
C33 C31 N12 113.6(10) . . ?
C33 C31 C28 119.1(13) . . ?
C33 C31 C32 107.0(11) . . ?
C61 O13 Dy1 136.0(5) . . ?
C71 C72 C73 121.3(10) . . ?
O19 C71 C72 128.7(11) . . ?
O19 C71 C70 113.3(10) . . ?
C72 C71 C70 118.1(10) . . ?
F31 C70 C71 111.0(9) . . ?
F33 C70 F31 105.4(10) . . ?
F33 C70 C71 110.0(9) . . ?
F32 C70 F31 108.9(11) . . ?
F32 C70 F33 107.9(10) . . ?
F32 C70 C71 113.2(10) . . ?
C91 C92 C93 122.1(12) . . ?
F39 C75 C76 110.3(12) . . ?
F39 C75 F37 107.4(10) . . ?
F37 C75 C76 108.2(11) . . ?
F38 C75 C76 112.1(10) . . ?
F38 C75 F39 114.6(13) . . ?
F38 C75 F37 103.7(12) . . ?
F54 C94 C93 116.7(16) . . ?
F54 C94 F53 104.8(15) . . ?
F54 C94 F52 108.5(19) . . ?
F53 C94 C93 111.3(14) . . ?
F53 C94 F52 98.5(18) . . ?
F52 C94 C93 115.1(14) . . ?

_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_gd-cu
_database_code_depnum_ccdc_archive 'CCDC 2085683'
loop_
_audit_author_name
_audit_author_address
'Xiaohui  Huang'
;Nankai University
China
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2019-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H78 Cu2 F60 Gd2 N16 O28'
_chemical_formula_sum            'C94 H78 Cu2 F60 Gd2 N16 O28'
_chemical_formula_weight         3461.30
_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                   14.5495(7)
_cell_length_b                   22.9890(12)
_cell_length_c                   25.2616(10)
_cell_angle_alpha                113.252(4)
_cell_angle_beta                 94.091(4)
_cell_angle_gamma                107.833(5)
_cell_volume                     7209.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13149
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      30.8500
_cell_measurement_theta_min      1.9440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1574
_diffrn_reflns_av_unetI/netI     0.1605
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66500
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.671
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                14070
_reflns_number_total             25403
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.585
_refine_diff_density_min         -3.278
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1842
_refine_ls_number_reflns         25403
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.1009
_refine_ls_restrained_S_all      0.988
_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)+(0.1860P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2608
_refine_ls_wR_factor_ref         0.3165
_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. Uiso/Uaniso restraints and constraints
Uanis(F8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C47(H47), C42(H42), C22(H22), C87(H87), C20(H20), C44(H44), C62(H62),
 C2(H2), C52(H52), C57(H57), C67(H67), C77(H77), C26(H26), C72(H72), C24(H24),
 C92(H92)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C1(H1A,H1B,H1C), C34(H34A,H34B,H34C), C7(H7A,H7B,H7C),
 C8(H8A,H8B,H8C), C43(H43A,H43B,H43C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C),
  C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C10(H10A,H10B,H10C), C21(H21A,H21B,
 H21C), C37(H37A,H37B,H37C), C16(H16A,H16B,H16C), C29(H29A,H29B,H29C), C13(H13A,
 H13B,H13C), C33(H33A,H33B,H33C), C12(H12A,H12B,H12C), C32(H32A,H32B,H32C),
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.28212(4) 0.39642(3) 0.61276(2) 0.03830(19) Uani 1 1 d . . . . .
Gd2 Gd 1.27533(4) 0.86384(3) 1.14077(2) 0.0467(2) Uani 1 1 d . . . . .
Cu1 Cu -0.22742(9) 0.07465(6) 0.45775(5) 0.0392(3) Uani 1 1 d . . . . .
Cu2 Cu 0.85514(10) 0.67776(7) 0.82217(6) 0.0506(4) Uani 1 1 d . . . . .
O24 O 1.1328(7) 0.8857(5) 1.1193(3) 0.062(2) Uani 1 1 d . . . . .
O12 O -0.2415(5) 0.0002(3) 0.4804(3) 0.0410(16) Uani 1 1 d . . . . .
O15 O 0.1267(5) 0.4059(4) 0.5895(3) 0.0491(19) Uani 1 1 d . . . . .
O11 O -0.3136(5) 0.1085(3) 0.5091(3) 0.0376(16) Uani 1 1 d . . . . .
O13 O 0.1980(5) 0.2931(3) 0.5280(3) 0.0447(17) Uani 1 1 d . . . . .
O21 O 0.9387(5) 0.6428(4) 0.7676(3) 0.0483(19) Uani 1 1 d . . . . .
O10 O -0.1523(5) 0.0349(4) 0.4019(3) 0.0446(18) Uani 1 1 d . . . . .
O9 O -0.2156(5) 0.1461(3) 0.4311(3) 0.0412(16) Uani 1 1 d . . . . .
C5 C 0.0118(7) 0.3236(5) 0.6599(4) 0.035(2) Uani 1 1 d . . . . .
O17 O 0.3249(5) 0.3144(4) 0.6351(3) 0.0448(18) Uani 1 1 d . . . . .
O8 O 1.4883(5) 1.1659(4) 1.3937(3) 0.055(2) Uani 1 1 d . . . . .
O22 O 0.8830(6) 0.7598(4) 0.8075(3) 0.052(2) Uani 1 1 d . . . . .
N14 N 1.3641(6) 1.0299(4) 1.2601(3) 0.041(2) Uani 1 1 d . . . . .
O3 O 0.4360(5) 0.4142(3) 0.5884(3) 0.0437(18) Uani 1 1 d . . . . .
O19 O 0.8303(6) 0.5975(4) 0.8399(3) 0.054(2) Uani 1 1 d . . . . .
O7 O 1.3455(6) 0.9685(4) 1.2209(3) 0.055(2) Uani 1 1 d . . . . .
O18 O 0.3909(5) 0.4547(4) 0.7098(3) 0.0460(18) Uani 1 1 d . . . . .
O2 O 0.1842(5) 0.3658(4) 0.6749(3) 0.0402(16) Uani 1 1 d . . . . .
N15 N 1.5778(6) 0.9641(4) 1.3280(4) 0.040(2) Uani 1 1 d . . . . .
N13 N 1.4310(7) 1.1228(4) 1.3422(4) 0.045(2) Uani 1 1 d . . . . .
N2 N -0.0033(6) 0.1580(4) 0.5567(4) 0.042(2) Uani 1 1 d . . . . .
N4 N -0.0567(6) 0.3447(4) 0.6870(4) 0.043(2) Uani 1 1 d . . . . .
O14 O 0.2808(6) 0.4204(4) 0.5266(3) 0.0486(18) Uani 1 1 d . . . . .
N5 N 0.5149(6) 0.3993(4) 0.5853(3) 0.0369(19) Uani 1 1 d . . . . .
C41 C 1.4947(8) 1.0304(5) 1.3278(4) 0.041(2) Uani 1 1 d . . . . .
O16 O 0.3107(5) 0.5137(3) 0.6452(3) 0.0459(18) Uani 1 1 d . . . . .
N1 N -0.0990(6) 0.1526(4) 0.5400(4) 0.043(2) Uani 1 1 d . . . . .
N7 N 0.7193(6) 0.6069(4) 0.7441(4) 0.046(2) Uani 1 1 d . . . . .
F11 F -0.2848(6) -0.1201(3) 0.4856(3) 0.072(2) Uani 1 1 d . . . . .
C18 C 0.6027(7) 0.4398(5) 0.6188(4) 0.036(2) Uani 1 1 d . . . . .
F14 F 0.0831(6) 0.1811(4) 0.3800(3) 0.075(2) Uani 1 1 d . . . . .
O4 O 0.7638(6) 0.4371(4) 0.6225(4) 0.071(3) Uani 1 1 d . . . . .
C40 C 1.4326(7) 1.0590(5) 1.3106(4) 0.035(2) Uani 1 1 d . . . . .
F13 F 0.0196(6) 0.1876(4) 0.4544(4) 0.081(2) Uani 1 1 d . . . . .
O28 O 1.1821(6) 0.8612(4) 1.2153(3) 0.058(2) Uani 1 1 d . . . . .
O20 O 0.7820(6) 0.7168(5) 0.8784(4) 0.066(3) Uani 1 1 d . . . . .
O1 O -0.1499(5) 0.3106(4) 0.6720(3) 0.054(2) Uani 1 1 d . . . . .
C6 C 0.1003(8) 0.4255(5) 0.7456(4) 0.046(3) Uani 1 1 d . . . . .
C3 C -0.0101(7) 0.2590(5) 0.6121(4) 0.042(3) Uani 1 1 d . . . . .
O26 O 1.4519(6) 0.9033(5) 1.1470(3) 0.060(2) Uani 1 1 d . . . . .
O27 O 1.3262(6) 0.8047(4) 1.1870(4) 0.058(2) Uani 1 1 d . . . . .
F10 F -0.3325(6) -0.0812(4) 0.5657(4) 0.082(2) Uani 1 1 d . . . . .
C17 C 0.5179(8) 0.3383(5) 0.5322(5) 0.046(3) Uani 1 1 d . . . . .
N6 N 0.6732(7) 0.4120(5) 0.6006(4) 0.052(3) Uani 1 1 d . . . . .
O5 O 1.1371(7) 0.5843(5) 0.8965(4) 0.091(3) Uani 1 1 d . . . . .
N3 N 0.1007(6) 0.3704(4) 0.6876(4) 0.040(2) Uani 1 1 d . . . . .
N16 N 1.6154(6) 1.0192(4) 1.3818(4) 0.046(2) Uani 1 1 d . . . . .
N8 N 0.6282(7) 0.6071(4) 0.7265(4) 0.055(3) Uani 1 1 d . . . . .
F29 F 0.3399(7) 0.6528(4) 0.7100(4) 0.094(3) Uani 1 1 d . . . . .
F59 F 1.3253(8) 0.7112(5) 1.2678(4) 0.111(3) Uani 1 1 d . . . . .
C51 C -0.1399(8) 0.0464(5) 0.3575(4) 0.040(2) Uani 1 1 d . . . . .
F25 F 0.0033(6) 0.3952(5) 0.4850(4) 0.103(3) Uani 1 1 d . . . . .
C48 C -0.2874(7) -0.0093(5) 0.5193(4) 0.041(2) Uani 1 1 d . . . . .
F30 F 0.4132(6) 0.6292(4) 0.6391(4) 0.083(2) Uani 1 1 d . . . . .
N11 N 1.1992(8) 0.6331(6) 0.9409(4) 0.074(3) Uani 1 1 d . . . . .
O23 O 1.1387(6) 0.7567(4) 1.0961(3) 0.060(2) Uani 1 1 d . . . . .
N12 N 1.2778(7) 0.7324(6) 1.0136(4) 0.062(3) Uani 1 1 d . . . . .
C4 C -0.1016(8) 0.2132(6) 0.5739(5) 0.046(3) Uani 1 1 d . . . . .
H4 H -0.1579 0.2241 0.5724 0.055 Uiso 1 1 calc R . . . .
C36 C 1.3005(9) 1.0695(6) 1.2599(5) 0.050(3) Uani 1 1 d . . . . .
F12 F -0.1802(6) -0.0431(4) 0.5633(3) 0.076(2) Uani 1 1 d . . . . .
C47 C -0.3417(9) 0.0274(6) 0.5497(5) 0.054(3) Uani 1 1 d . . . . .
H47 H -0.3737 0.0148 0.5763 0.064 Uiso 1 1 calc R . . . .
C19 C 0.6302(8) 0.5081(5) 0.6669(5) 0.042(2) Uani 1 1 d . . . . .
F15 F 0.1487(6) 0.1619(4) 0.4479(3) 0.081(2) Uani 1 1 d . . . . .
C42 C 1.5083(8) 0.9695(5) 1.2953(5) 0.044(3) Uani 1 1 d . . . . .
H42 H 1.4741 0.9380 1.2571 0.053 Uiso 1 1 calc R . . . .
C22 C 0.5721(9) 0.5481(6) 0.6818(5) 0.052(3) Uani 1 1 d . . . . .
H22 H 0.5066 0.5358 0.6638 0.062 Uiso 1 1 calc R . . . .
F21 F 0.3698(7) 0.2414(4) 0.7277(3) 0.083(2) Uani 1 1 d . . . . .
C86 C 1.1693(9) 0.8302(7) 1.2462(5) 0.058(3) Uani 1 1 d . . . . .
C87 C 1.2188(9) 0.7871(6) 1.2499(5) 0.054(3) Uani 1 1 d . . . . .
H87 H 1.1996 0.7640 1.2728 0.065 Uiso 1 1 calc R . . . .
F28 F 0.2816(7) 0.6516(4) 0.6281(4) 0.091(3) Uani 1 1 d . . . . .
F20 F 0.4107(7) 0.2196(4) 0.6445(4) 0.095(3) Uani 1 1 d . . . . .
F27 F -0.0326(6) 0.4732(5) 0.5468(4) 0.101(3) Uani 1 1 d . . . . .
C20 C 0.7198(8) 0.5466(5) 0.7077(5) 0.047(3) Uani 1 1 d . . . . .
H20 H 0.7728 0.5323 0.7094 0.056 Uiso 1 1 calc R . . . .
F31 F 0.7387(7) 0.4713(4) 0.8326(4) 0.095(3) Uani 1 1 d . . . . .
C25 C 1.1351(9) 0.7247(7) 0.9514(5) 0.053(3) Uani 1 1 d . . . . .
C50 C -0.0919(11) -0.0003(7) 0.3165(5) 0.065(4) Uani 1 1 d . . . . .
F56 F 1.0238(6) 0.7764(5) 1.2721(4) 0.096(3) Uani 1 1 d . . . . .
C78 C 0.9453(9) 0.7770(6) 0.7806(5) 0.052(3) Uani 1 1 d . . . . .
C60 C 0.1072(9) 0.2024(6) 0.4384(5) 0.052(3) Uani 1 1 d . . . . .
F33 F 0.8696(7) 0.5243(5) 0.8991(4) 0.091(3) Uani 1 1 d . . . . .
C11 C -0.0567(9) 0.4167(6) 0.7895(5) 0.061(3) Uani 1 1 d . . . . .
H11A H -0.1257 0.4096 0.7807 0.092 Uiso 1 1 calc GR . . . .
H11B H -0.0226 0.4600 0.8228 0.092 Uiso 1 1 calc GR . . . .
H11C H -0.0495 0.3814 0.7986 0.092 Uiso 1 1 calc GR . . . .
C66 C 0.3589(8) 0.3126(6) 0.6815(5) 0.048(3) Uani 1 1 d . . . . .
C9 C -0.0135(8) 0.4153(6) 0.7369(5) 0.050(3) Uani 1 1 d . . . . .
C68 C 0.4218(8) 0.4341(6) 0.7446(5) 0.048(3) Uani 1 1 d . . . . .
N9 N 1.0610(9) 0.7915(5) 0.9413(4) 0.065(3) Uani 1 1 d . . . . .
F55 F 1.0389(8) 0.8678(6) 1.2695(5) 0.135(5) Uani 1 1 d . . . . .
C1 C 0.0233(8) 0.0976(5) 0.5323(5) 0.045(3) Uani 1 1 d . . . . .
H1A H 0.0051 0.0718 0.5544 0.067 Uiso 1 1 calc GR . . . .
H1B H 0.0934 0.1113 0.5347 0.067 Uiso 1 1 calc GR . . . .
H1C H -0.0111 0.0701 0.4917 0.067 Uiso 1 1 calc GR . . . .
C34 C 1.2079(8) 1.0397(6) 1.2785(5) 0.053(3) Uani 1 1 d . . . . .
H34A H 1.1781 0.9917 1.2534 0.079 Uiso 1 1 calc GR . . . .
H34B H 1.1621 1.0612 1.2751 0.079 Uiso 1 1 calc GR . . . .
H34C H 1.2247 1.0473 1.3187 0.079 Uiso 1 1 calc GR . . . .
C27 C 1.2002(8) 0.6976(6) 0.9688(4) 0.051(3) Uani 1 1 d . U . . .
C44 C 1.5656(7) 1.0574(5) 1.3815(4) 0.039(2) Uani 1 1 d . . . . .
H44 H 1.5753 1.0986 1.4134 0.047 Uiso 1 1 calc R . . . .
C70 C 0.7791(12) 0.5249(8) 0.8839(7) 0.076(4) Uani 1 1 d . . . . .
C7 C 0.1387(10) 0.4089(7) 0.7931(5) 0.063(4) Uani 1 1 d . . . . .
H7A H 0.0911 0.3679 0.7909 0.095 Uiso 1 1 calc GR . . . .
H7B H 0.1492 0.4456 0.8312 0.095 Uiso 1 1 calc GR . . . .
H7C H 0.2001 0.4026 0.7873 0.095 Uiso 1 1 calc GR . . . .
C8 C 0.1712(9) 0.4937(6) 0.7528(5) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.2376 0.4941 0.7564 0.083 Uiso 1 1 calc GR . . . .
H8B H 0.1671 0.5294 0.7877 0.083 Uiso 1 1 calc GR . . . .
H8C H 0.1539 0.5005 0.7189 0.083 Uiso 1 1 calc GR . . . .
C62 C 0.1872(10) 0.3160(6) 0.4435(5) 0.062(3) Uani 1 1 d . . . . .
H62 H 0.1636 0.2954 0.4028 0.074 Uiso 1 1 calc R . . . .
C2 C 0.0505(8) 0.2200(6) 0.5985(4) 0.044(3) Uani 1 1 d . . . . .
H2 H 0.1170 0.2350 0.6160 0.053 Uiso 1 1 calc R . . . .
F42 F 0.9677(10) 0.8913(4) 0.8337(4) 0.123(4) Uani 1 1 d . . . . .
C43 C 1.6165(8) 0.9079(5) 1.3115(5) 0.049(3) Uani 1 1 d . . . . .
H43A H 1.6598 0.9116 1.2851 0.073 Uiso 1 1 calc GR . . . .
H43B H 1.5623 0.8650 1.2924 0.073 Uiso 1 1 calc GR . . . .
H43C H 1.6525 0.9109 1.3465 0.073 Uiso 1 1 calc GR . . . .
F19 F 0.2609(7) 0.1987(4) 0.6489(5) 0.100(3) Uani 1 1 d . . . . .
C63 C 0.2419(10) 0.3870(7) 0.4732(6) 0.064(3) Uani 1 1 d . . . . .
C53 C -0.1934(9) 0.1427(6) 0.3816(5) 0.051(3) Uani 1 1 d . . . . .
C61 C 0.1685(8) 0.2769(6) 0.4744(5) 0.047(3) Uani 1 1 d . . . . .
C79 C 0.9622(12) 0.8452(8) 0.7800(6) 0.068(4) Uani 1 1 d . . . . .
C81 C 1.0479(9) 0.7422(7) 1.0881(5) 0.062(3) Uani 1 1 d . . . . .
N10 N 1.0015(8) 0.7270(6) 0.8984(5) 0.075(3) Uani 1 1 d . . . . .
C52 C -0.1633(9) 0.0916(6) 0.3425(5) 0.054(3) Uani 1 1 d . . . . .
H52 H -0.1595 0.0888 0.3051 0.065 Uiso 1 1 calc R . . . .
F58 F 1.4337(6) 0.7472(5) 1.2230(5) 0.116(4) Uani 1 1 d . . . . .
C57 C 0.1671(10) 0.5188(7) 0.5975(6) 0.061(3) Uani 1 1 d . . . . .
H57 H 0.1423 0.5471 0.5881 0.074 Uiso 1 1 calc R . . . .
C59 C 0.3223(11) 0.6197(6) 0.6513(6) 0.063(3) Uani 1 1 d . . . . .
C49 C -0.2729(9) -0.0632(6) 0.5332(6) 0.054(3) Uani 1 1 d . . . . .
C71 C 0.7897(9) 0.5901(7) 0.8799(6) 0.058(3) Uani 1 1 d . . . . .
C15 C 0.4306(8) 0.2756(5) 0.5195(5) 0.053(3) Uani 1 1 d . . . . .
H15A H 0.4306 0.2668 0.5536 0.079 Uiso 1 1 calc GR . . . .
H15B H 0.4346 0.2376 0.4866 0.079 Uiso 1 1 calc GR . . . .
H15C H 0.3707 0.2824 0.5102 0.079 Uiso 1 1 calc GR . . . .
C91 C 1.3859(12) 0.9641(8) 1.0782(6) 0.073(4) Uani 1 1 d . . . . .
C69 C 0.4830(10) 0.4931(8) 0.8047(5) 0.070(4) Uani 1 1 d . . . . .
C58 C 0.2644(10) 0.5448(6) 0.6296(6) 0.058(3) Uani 1 1 d . . . . .
C89 C 1.3435(10) 0.7291(6) 1.2237(6) 0.056(3) Uani 1 1 d . . . . .
C73 C 0.7506(9) 0.6935(7) 0.9118(6) 0.069(4) Uani 1 1 d . . . . .
C83 C 1.0423(14) 0.8545(10) 1.1107(5) 0.082(5) Uani 1 1 d . . . . .
F57 F 1.1276(7) 0.8646(6) 1.3392(4) 0.123(4) Uani 1 1 d . . . . .
C67 C 0.4083(9) 0.3700(6) 0.7366(5) 0.059(3) Uani 1 1 d . . . . .
H67 H 0.4320 0.3633 0.7680 0.071 Uiso 1 1 calc R . . . .
F41 F 1.0407(10) 0.8695(6) 0.7626(7) 0.164(6) Uani 1 1 d . . . . .
C77 C 1.0013(10) 0.7414(7) 0.7496(7) 0.071(4) Uani 1 1 d . . . . .
H77 H 1.0458 0.7613 0.7314 0.086 Uiso 1 1 calc R . . . .
C74 C 0.7011(13) 0.7378(10) 0.9554(7) 0.086(5) Uani 1 1 d . . . . .
O6 O 1.3049(6) 0.7993(4) 1.0484(3) 0.067(2) Uani 1 1 d . . . . .
C23 C 1.0283(12) 0.8511(7) 0.9471(6) 0.090(5) Uani 1 1 d . . . . .
H23A H 0.9574 0.8350 0.9364 0.135 Uiso 1 1 calc GR . . . .
H23B H 1.0560 0.8697 0.9214 0.135 Uiso 1 1 calc GR . . . .
H23C H 1.0510 0.8856 0.9872 0.135 Uiso 1 1 calc GR . . . .
C35 C 1.2740(10) 1.0650(7) 1.1982(5) 0.064(4) Uani 1 1 d . . . . .
H35A H 1.3328 1.0741 1.1831 0.096 Uiso 1 1 calc GR . . . .
H35B H 1.2447 1.0979 1.2005 0.096 Uiso 1 1 calc GR . . . .
H35C H 1.2278 1.0202 1.1722 0.096 Uiso 1 1 calc GR . . . .
C38 C 1.3177(10) 1.1850(7) 1.3463(6) 0.076(4) Uani 1 1 d . . . . .
H38A H 1.2883 1.1642 1.3703 0.114 Uiso 1 1 calc GR . . . .
H38B H 1.2672 1.1884 1.3222 0.114 Uiso 1 1 calc GR . . . .
H38C H 1.3653 1.2297 1.3712 0.114 Uiso 1 1 calc GR . . . .
C45 C -0.4107(12) 0.1222(7) 0.5786(7) 0.069(4) Uani 1 1 d . . . . .
C85 C 1.0889(12) 0.8359(9) 1.2814(6) 0.074(4) Uani 1 1 d . . . . .
C26 C 1.1378(10) 0.7894(7) 0.9719(5) 0.065(4) Uani 1 1 d . . . . .
H26 H 1.1860 0.8269 1.0029 0.078 Uiso 1 1 calc R . . . .
F32 F 0.7324(9) 0.5137(6) 0.9228(5) 0.129(4) Uani 1 1 d . . . . .
C28 C 1.2787(12) 0.6224(9) 0.9735(7) 0.088(5) Uani 1 1 d . . . . .
C39 C 1.3691(9) 1.1418(6) 1.3067(5) 0.058(3) Uani 1 1 d . . . . .
C82 C 0.9943(12) 0.7847(9) 1.0947(6) 0.077(4) Uani 1 1 d . . . . .
H82 H 0.925(11) 0.764(7) 1.098(6) 0.093 Uiso 1 1 d R . . . .
C55 C 0.0013(11) 0.4254(8) 0.5419(6) 0.071(4) Uani 1 1 d . . . . .
C90 C 1.3679(15) 1.0012(10) 1.0437(8) 0.094(5) Uani 1 1 d . . . . .
C88 C 1.2957(9) 0.7775(6) 1.2206(5) 0.055(3) Uani 1 1 d . . . . .
C14 C 0.6205(8) 0.3374(6) 0.5548(6) 0.067(4) Uani 1 1 d . . . . .
C72 C 0.7510(9) 0.6353(8) 0.9188(5) 0.069(4) Uani 1 1 d . . . . .
H72 H 0.7258 0.6269 0.9490 0.083 Uiso 1 1 calc R . . . .
C56 C 0.1058(9) 0.4503(6) 0.5791(5) 0.050(3) Uani 1 1 d . . . . .
C10 C -0.0395(9) 0.4625(6) 0.7128(6) 0.065(4) Uani 1 1 d . . . . .
H10A H -0.0155 0.4574 0.6774 0.098 Uiso 1 1 calc GR . . . .
H10B H -0.0090 0.5089 0.7420 0.098 Uiso 1 1 calc GR . . . .
H10C H -0.1100 0.4503 0.7042 0.098 Uiso 1 1 calc GR . . . .
C21 C 0.5994(10) 0.6646(6) 0.7590(6) 0.075(4) Uani 1 1 d . . . . .
H21A H 0.6188 0.6789 0.8007 0.113 Uiso 1 1 calc GR . . . .
H21B H 0.5290 0.6513 0.7480 0.113 Uiso 1 1 calc GR . . . .
H21C H 0.6315 0.7016 0.7498 0.113 Uiso 1 1 calc GR . . . .
C65 C 0.3490(9) 0.2435(7) 0.6752(6) 0.057(3) Uani 1 1 d . . . . .
C24 C 1.0468(9) 0.6868(7) 0.9041(5) 0.066(4) Uani 1 1 d . . . . .
H24 H 1.0246 0.6402 0.8807 0.079 Uiso 1 1 calc R . . . .
C37 C 1.4429(10) 1.1830(7) 1.2804(6) 0.075(4) Uani 1 1 d . . . . .
H37A H 1.4857 1.2258 1.3117 0.113 Uiso 1 1 calc GR . . . .
H37B H 1.4062 1.1908 1.2524 0.113 Uiso 1 1 calc GR . . . .
H37C H 1.4818 1.1575 1.2609 0.113 Uiso 1 1 calc GR . . . .
F26 F -0.0640(6) 0.3793(5) 0.5548(5) 0.106(3) Uani 1 1 d . . . . .
O25 O 1.3082(6) 0.9308(4) 1.0877(3) 0.057(2) Uani 1 1 d . . . . .
C93 C 1.5102(11) 0.9427(9) 1.1298(7) 0.080(4) Uani 1 1 d . . . . .
C16 C 0.5203(11) 0.3576(7) 0.4823(5) 0.076(4) Uani 1 1 d . . . . .
H16A H 0.4645 0.3702 0.4768 0.114 Uiso 1 1 calc GR . . . .
H16B H 0.5175 0.3197 0.4468 0.114 Uiso 1 1 calc GR . . . .
H16C H 0.5803 0.3954 0.4911 0.114 Uiso 1 1 calc GR . . . .
F39 F 1.1096(8) 0.6259(6) 0.7386(6) 0.136(5) Uani 1 1 d . . . . .
C75 C 1.0517(16) 0.6344(9) 0.7074(11) 0.100(7) Uani 1 1 d . . . . .
C46 C -0.3503(8) 0.0816(6) 0.5422(5) 0.047(3) Uani 1 1 d . . . . .
F18 F 0.2414(11) 0.4801(7) 0.4549(6) 0.157(5) Uani 1 1 d . . . . .
F17 F 0.3596(11) 0.4528(8) 0.4405(6) 0.155(5) Uani 1 1 d . . . . .
F16 F 0.2190(14) 0.3901(6) 0.3807(5) 0.218(9) Uani 1 1 d . . . . .
C64 C 0.2623(18) 0.4227(11) 0.4344(9) 0.105(6) Uani 1 1 d . . . . .
F1 F -0.1944(11) 0.1915(7) 0.3146(6) 0.157(6) Uani 1 1 d . . . . .
F2 F -0.2928(12) 0.1993(9) 0.3676(8) 0.201(9) Uani 1 1 d . . . . .
C54 C -0.2112(14) 0.1929(7) 0.3626(8) 0.080(5) Uani 1 1 d . . . . .
F9 F -0.3523(7) 0.1842(4) 0.6151(3) 0.087(3) Uani 1 1 d . . . . .
F4 F -0.1382(7) -0.0631(4) 0.2991(5) 0.109(3) Uani 1 1 d . . . . .
F7 F -0.4809(5) 0.1255(4) 0.5440(4) 0.092(3) Uani 1 1 d . . . . .
F6 F -0.0027(6) 0.0135(5) 0.3451(4) 0.112(4) Uani 1 1 d . . . . .
F37 F 0.9862(10) 0.5735(6) 0.6669(5) 0.118(4) Uani 1 1 d . . . . .
F40 F 0.8939(10) 0.8443(5) 0.7464(5) 0.149(5) Uani 1 1 d . . . . .
F44 F 1.0078(9) 0.6267(5) 1.0192(5) 0.121(4) Uani 1 1 d . . . . .
F5 F -0.0779(10) 0.0113(6) 0.2707(5) 0.141(5) Uani 1 1 d . . . . .
F60 F 1.2999(8) 0.6685(4) 1.1763(4) 0.113(3) Uani 1 1 d . . . . .
F8 F -0.4520(10) 0.0945(6) 0.6104(6) 0.157(5) Uani 1 1 d . U . . .
F46 F 0.9812(12) 0.9228(9) 1.0806(6) 0.175(7) Uani 1 1 d . . . . .
F47 F 0.8865(8) 0.8674(7) 1.1157(8) 0.181(7) Uani 1 1 d . . . . .
F43 F 0.8934(8) 0.6477(6) 1.0592(7) 0.166(6) Uani 1 1 d . . . . .
F49 F 1.3301(11) 0.9549(7) 0.9857(5) 0.155(5) Uani 1 1 d . . . . .
F38 F 1.0935(11) 0.6656(7) 0.6776(7) 0.173(5) Uani 1 1 d . U . . .
F48 F 1.0042(8) 0.9489(6) 1.1682(5) 0.149(5) Uani 1 1 d . . . . .
F51 F 1.4463(10) 1.0448(8) 1.0390(6) 0.155(5) Uani 1 1 d . . . . .
F45 F 1.0128(10) 0.6440(6) 1.1040(5) 0.153(5) Uani 1 1 d . . . . .
F52 F 1.6805(10) 0.9893(13) 1.1299(10) 0.233(11) Uani 1 1 d . . . . .
F50 F 1.3072(13) 1.0335(9) 1.0595(6) 0.179(7) Uani 1 1 d . . . . .
F53 F 1.6483(8) 0.9663(13) 1.1982(7) 0.254(12) Uani 1 1 d . . . . .
F54 F 1.6300(12) 0.8963(14) 1.1187(12) 0.266(12) Uani 1 1 d . . . . .
C94 C 1.619(2) 0.958(2) 1.1484(12) 0.161(12) Uani 1 1 d . . . . .
C84 C 0.9797(11) 0.8998(9) 1.1179(7) 0.085(5) Uani 1 1 d . . . . .
C92 C 1.4804(14) 0.9719(9) 1.0972(7) 0.093(5) Uani 1 1 d . . . . .
H92 H 1.5298 0.9998 1.0872 0.112 Uiso 1 1 calc R . . . .
C80 C 0.9896(13) 0.6668(10) 1.0685(8) 0.094(5) Uani 1 1 d . . . . .
C29 C 1.3176(15) 0.5757(12) 0.9313(9) 0.195(15) Uani 1 1 d . . . . .
H29A H 1.2636 0.5353 0.9043 0.292 Uiso 1 1 calc GR . . . .
H29B H 1.3606 0.5638 0.9524 0.292 Uiso 1 1 calc GR . . . .
H29C H 1.3540 0.5975 0.9098 0.292 Uiso 1 1 calc GR . . . .
C13 C 0.6830(12) 0.3224(9) 0.5098(8) 0.122(7) Uani 1 1 d . U . . .
H13A H 0.6435 0.2829 0.4744 0.182 Uiso 1 1 calc GR . . . .
H13B H 0.7373 0.3141 0.5254 0.182 Uiso 1 1 calc GR . . . .
H13C H 0.7082 0.3606 0.5011 0.182 Uiso 1 1 calc GR . . . .
C33 C 1.4077(13) 0.7142(9) 1.0696(7) 0.116(7) Uani 1 1 d . . . . .
H33A H 1.4514 0.7609 1.0861 0.174 Uiso 1 1 calc GR . . . .
H33B H 1.4460 0.6858 1.0652 0.174 Uiso 1 1 calc GR . . . .
H33C H 1.3643 0.7083 1.0955 0.174 Uiso 1 1 calc GR . . . .
C12 C 0.6078(14) 0.2951(8) 0.5918(10) 0.146(10) Uani 1 1 d . . . . .
H12A H 0.5600 0.3036 0.6153 0.219 Uiso 1 1 calc GR . . . .
H12B H 0.6701 0.3084 0.6173 0.219 Uiso 1 1 calc GR . . . .
H12C H 0.5854 0.2475 0.5655 0.219 Uiso 1 1 calc GR . . . .
C31 C 1.3492(12) 0.6953(9) 1.0119(6) 0.095(6) Uani 1 1 d . . . . .
C32 C 1.4225(13) 0.7192(14) 0.9737(9) 0.165(11) Uani 1 1 d . . . . .
H32A H 1.3857 0.7229 0.9429 0.248 Uiso 1 1 calc GR . . . .
H32B H 1.4526 0.6863 0.9565 0.248 Uiso 1 1 calc GR . . . .
H32C H 1.4730 0.7625 0.9988 0.248 Uiso 1 1 calc GR . . . .
F24 F 0.5687(8) 0.5270(7) 0.8024(4) 0.154(6) Uani 1 1 d . . . . .
F22 F 0.4944(12) 0.4747(6) 0.8461(4) 0.167(6) Uani 1 1 d . . . . .
F23 F 0.4429(10) 0.5387(7) 0.8244(5) 0.164(5) Uani 1 1 d . U . . .
F3 F -0.1539(14) 0.2511(7) 0.3980(8) 0.208(7) Uani 1 1 d . U . . .
C30 C 1.2252(16) 0.5934(10) 1.0149(10) 0.141(9) Uani 1 1 d . . . . .
H30A H 1.2094 0.6282 1.0447 0.212 Uiso 1 1 calc GR . . . .
H30B H 1.2683 0.5792 1.0334 0.212 Uiso 1 1 calc GR . . . .
H30C H 1.1655 0.5553 0.9918 0.212 Uiso 1 1 calc GR . . . .
F35 F 0.6713(10) 0.7166(7) 0.9965(5) 0.147(5) Uani 1 1 d . . . . .
F34 F 0.6242(10) 0.7398(7) 0.9263(5) 0.146(5) Uani 1 1 d . . . . .
F36 F 0.7599(11) 0.8011(7) 0.9836(6) 0.165(6) Uani 1 1 d . . . . .
C76 C 0.9937(11) 0.6769(8) 0.7445(6) 0.072(4) Uani 1 1 d . . . . .


_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 2.392(7) . ?
Gd1 O13 2.356(7) . ?
Gd1 O17 2.402(7) . ?
Gd1 O3 2.322(7) . ?
Gd1 O18 2.421(7) . ?
Gd1 O2 2.359(7) . ?
Gd1 O14 2.448(7) . ?
Gd1 O16 2.374(7) . ?
Gd2 O24 2.354(9) . ?
Gd2 O7 2.299(7) . ?
Gd2 O28 2.407(8) . ?
Gd2 O26 2.418(8) . ?
Gd2 O27 2.348(9) . ?
Gd2 O23 2.404(9) . ?
Gd2 O6 2.372(7) . ?
Gd2 O25 2.381(8) . ?
Cu1 O12 1.968(7) . ?
Cu1 O11 1.974(6) . ?
Cu1 O10 1.958(6) . ?
Cu1 O9 1.974(7) . ?
Cu1 N1 2.340(9) . ?
Cu2 O21 1.997(7) . ?
Cu2 O22 1.990(8) . ?
Cu2 O19 2.001(8) . ?
Cu2 N7 2.320(9) . ?
Cu2 O20 1.936(8) . ?
Cu2 N10 2.396(11) . ?
O24 C83 1.247(19) . ?
O12 C48 1.280(12) . ?
O15 C56 1.260(13) . ?
O11 C46 1.278(13) . ?
O13 C61 1.256(12) . ?
O21 C76 1.280(15) . ?
O10 C51 1.260(12) . ?
O9 C53 1.293(13) . ?
C5 N4 1.352(12) . ?
C5 C3 1.416(13) . ?
C5 N3 1.321(12) . ?
O17 C66 1.260(12) . ?
O8 N13 1.300(11) . ?
O22 C78 1.235(14) . ?
N14 O7 1.293(10) . ?
N14 C40 1.343(13) . ?
N14 C36 1.484(12) . ?
O3 N5 1.294(10) . ?
O19 C71 1.247(14) . ?
O18 C68 1.265(13) . ?
O2 N3 1.304(10) . ?
N15 N16 1.365(11) . ?
N15 C42 1.326(12) . ?
N15 C43 1.487(11) . ?
N13 C40 1.374(12) . ?
N13 C39 1.498(14) . ?
N2 N1 1.378(11) . ?
N2 C1 1.465(11) . ?
N2 C2 1.330(13) . ?
N4 O1 1.280(11) . ?
N4 C9 1.505(13) . ?
O14 C63 1.239(14) . ?
N5 C18 1.307(12) . ?
N5 C17 1.526(12) . ?
C41 C40 1.405(14) . ?
C41 C42 1.399(14) . ?
C41 C44 1.427(14) . ?
O16 C58 1.265(13) . ?
N1 C4 1.330(13) . ?
N7 N8 1.369(12) . ?
N7 C20 1.328(12) . ?
F11 C49 1.332(13) . ?
C18 N6 1.381(12) . ?
C18 C19 1.464(13) . ?
F14 C60 1.337(12) . ?
O4 N6 1.246(11) . ?
F13 C60 1.349(13) . ?
O28 C86 1.236(15) . ?
O20 C73 1.214(19) . ?
C6 N3 1.514(11) . ?
C6 C9 1.586(15) . ?
C6 C7 1.515(15) . ?
C6 C8 1.520(16) . ?
C3 C4 1.402(15) . ?
C3 C2 1.407(13) . ?
O26 C93 1.274(17) . ?
O27 C88 1.269(15) . ?
F10 C49 1.322(14) . ?
C17 C15 1.500(16) . ?
C17 C14 1.568(15) . ?
C17 C16 1.493(17) . ?
N6 C14 1.538(14) . ?
O5 N11 1.256(13) . ?
N16 C44 1.300(12) . ?
N8 C22 1.327(14) . ?
N8 C21 1.460(13) . ?
F29 C59 1.334(14) . ?
F59 C89 1.348(15) . ?
C51 C50 1.550(14) . ?
C51 C52 1.359(16) . ?
F25 C55 1.334(15) . ?
C48 C47 1.381(14) . ?
C48 C49 1.481(15) . ?
F30 C59 1.351(15) . ?
N11 C27 1.363(15) . ?
N11 C28 1.508(18) . ?
O23 C81 1.240(14) . ?
N12 C27 1.321(14) . ?
N12 O6 1.345(12) . ?
N12 C31 1.526(16) . ?
C36 C34 1.511(16) . ?
C36 C35 1.535(15) . ?
C36 C39 1.556(16) . ?
F12 C49 1.345(13) . ?
C47 C46 1.373(15) . ?
C19 C22 1.396(14) . ?
C19 C20 1.389(14) . ?
F15 C60 1.338(13) . ?
F21 C65 1.362(13) . ?
C86 C87 1.419(17) . ?
C86 C85 1.524(17) . ?
C87 C88 1.411(16) . ?
F28 C59 1.337(14) . ?
F20 C65 1.330(14) . ?
F27 C55 1.304(14) . ?
F31 C70 1.315(17) . ?
C25 C27 1.413(16) . ?
C25 C26 1.355(17) . ?
C25 C24 1.452(16) . ?
C50 F4 1.261(15) . ?
C50 F6 1.319(15) . ?
C50 F5 1.302(15) . ?
F56 C85 1.321(18) . ?
C78 C79 1.516(17) . ?
C78 C77 1.393(15) . ?
C60 C61 1.507(16) . ?
F33 C70 1.351(16) . ?
C11 C9 1.504(15) . ?
C66 C67 1.422(16) . ?
C66 C65 1.492(16) . ?
C9 C10 1.558(17) . ?
C68 C69 1.543(16) . ?
C68 C67 1.354(16) . ?
N9 N10 1.391(15) . ?
N9 C23 1.540(16) . ?
N9 C26 1.338(16) . ?
F55 C85 1.275(16) . ?
C70 C71 1.504(19) . ?
C70 F32 1.296(16) . ?
C62 C63 1.419(18) . ?
C62 C61 1.386(16) . ?
F42 C79 1.329(15) . ?
F19 C65 1.294(14) . ?
C63 C64 1.50(2) . ?
C53 C52 1.416(14) . ?
C53 C54 1.493(17) . ?
C79 F41 1.298(16) . ?
C79 F40 1.249(16) . ?
C81 C82 1.396(19) . ?
C81 C80 1.53(2) . ?
N10 C24 1.331(16) . ?
F58 C89 1.253(15) . ?
C57 C58 1.398(17) . ?
C57 C56 1.414(17) . ?
C59 C58 1.509(17) . ?
C71 C72 1.413(17) . ?
C91 C90 1.50(2) . ?
C91 O25 1.254(16) . ?
C91 C92 1.36(2) . ?
C69 F24 1.271(16) . ?
C69 F22 1.290(17) . ?
C69 F23 1.301(15) . ?
C89 C88 1.504(16) . ?
C89 F60 1.346(15) . ?
C73 C74 1.564(18) . ?
C73 C72 1.42(2) . ?
C83 C82 1.41(2) . ?
C83 C84 1.548(19) . ?
F57 C85 1.336(16) . ?
C77 C76 1.406(18) . ?
C74 F35 1.355(19) . ?
C74 F34 1.316(19) . ?
C74 F36 1.30(2) . ?
C38 C39 1.524(16) . ?
C45 C46 1.558(14) . ?
C45 F9 1.309(17) . ?
C45 F7 1.337(17) . ?
C45 F8 1.285(15) . ?
C28 C29 1.47(2) . ?
C28 C31 1.53(2) . ?
C28 C30 1.58(3) . ?
C39 C37 1.570(19) . ?
C55 C56 1.538(17) . ?
C55 F26 1.353(17) . ?
C90 F49 1.37(2) . ?
C90 F51 1.32(2) . ?
C90 F50 1.31(2) . ?
C14 C13 1.506(19) . ?
C14 C12 1.58(2) . ?
C93 C94 1.51(3) . ?
C93 C92 1.37(2) . ?
F39 C75 1.23(2) . ?
C75 F37 1.35(2) . ?
C75 F38 1.293(17) . ?
C75 C76 1.562(18) . ?
F18 C64 1.35(2) . ?
F17 C64 1.34(2) . ?
F16 C64 1.26(2) . ?
F1 C54 1.245(17) . ?
F2 C54 1.250(18) . ?
C54 F3 1.24(2) . ?
F44 C80 1.327(19) . ?
F46 C84 1.25(2) . ?
F47 C84 1.32(2) . ?
F43 C80 1.304(19) . ?
F48 C84 1.255(16) . ?
F45 C80 1.28(2) . ?
F52 C94 1.22(3) . ?
F53 C94 1.22(2) . ?
F54 C94 1.38(4) . ?
C33 C31 1.46(2) . ?
C31 C32 1.61(2) . ?

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 Gd1 O17 132.3(3) . . ?
O15 Gd1 O18 125.3(2) . . ?
O15 Gd1 O14 72.2(3) . . ?
O13 Gd1 O15 77.9(2) . . ?
O13 Gd1 O17 76.4(2) . . ?
O13 Gd1 O18 147.8(2) . . ?
O13 Gd1 O2 94.6(2) . . ?
O13 Gd1 O14 71.8(3) . . ?
O13 Gd1 O16 138.2(2) . . ?
O17 Gd1 O18 71.4(2) . . ?
O17 Gd1 O14 133.4(2) . . ?
O3 Gd1 O15 141.3(3) . . ?
O3 Gd1 O13 95.8(2) . . ?
O3 Gd1 O17 80.9(2) . . ?
O3 Gd1 O18 78.9(2) . . ?
O3 Gd1 O2 145.6(2) . . ?
O3 Gd1 O14 69.7(2) . . ?
O3 Gd1 O16 89.6(2) . . ?
O18 Gd1 O14 132.7(3) . . ?
O2 Gd1 O15 73.0(2) . . ?
O2 Gd1 O17 69.9(2) . . ?
O2 Gd1 O18 74.8(2) . . ?
O2 Gd1 O14 144.6(2) . . ?
O2 Gd1 O16 103.9(2) . . ?
O16 Gd1 O15 72.5(2) . . ?
O16 Gd1 O17 145.2(2) . . ?
O16 Gd1 O18 73.9(2) . . ?
O16 Gd1 O14 71.5(2) . . ?
O24 Gd2 O28 71.8(3) . . ?
O24 Gd2 O26 142.1(3) . . ?
O24 Gd2 O23 72.6(3) . . ?
O24 Gd2 O6 106.2(3) . . ?
O24 Gd2 O25 71.0(3) . . ?
O7 Gd2 O24 92.0(3) . . ?
O7 Gd2 O28 73.0(3) . . ?
O7 Gd2 O26 72.3(3) . . ?
O7 Gd2 O27 95.2(3) . . ?
O7 Gd2 O23 146.3(3) . . ?
O7 Gd2 O6 140.3(3) . . ?
O7 Gd2 O25 82.5(3) . . ?
O28 Gd2 O26 131.0(3) . . ?
O27 Gd2 O24 138.7(3) . . ?
O27 Gd2 O28 71.6(3) . . ?
O27 Gd2 O26 78.2(3) . . ?
O27 Gd2 O23 79.3(3) . . ?
O27 Gd2 O6 93.6(3) . . ?
O27 Gd2 O25 150.3(3) . . ?
O23 Gd2 O28 73.7(3) . . ?
O23 Gd2 O26 136.9(3) . . ?
O6 Gd2 O28 145.9(3) . . ?
O6 Gd2 O26 71.8(3) . . ?
O6 Gd2 O23 73.4(3) . . ?
O6 Gd2 O25 71.2(3) . . ?
O25 Gd2 O28 134.2(3) . . ?
O25 Gd2 O26 72.9(3) . . ?
O25 Gd2 O23 118.2(3) . . ?
O12 Cu1 O11 92.6(3) . . ?
O12 Cu1 O9 177.3(3) . . ?
O12 Cu1 N1 92.7(3) . . ?
O11 Cu1 N1 84.4(3) . . ?
O10 Cu1 O12 86.5(3) . . ?
O10 Cu1 O11 175.1(3) . . ?
O10 Cu1 O9 91.8(3) . . ?
O10 Cu1 N1 100.5(3) . . ?
O9 Cu1 O11 89.0(3) . . ?
O9 Cu1 N1 89.7(3) . . ?
O21 Cu2 O19 88.7(3) . . ?
O21 Cu2 N7 87.4(3) . . ?
O21 Cu2 N10 85.2(3) . . ?
O22 Cu2 O21 91.9(3) . . ?
O22 Cu2 O19 177.9(3) . . ?
O22 Cu2 N7 97.1(3) . . ?
O22 Cu2 N10 94.2(4) . . ?
O19 Cu2 N7 85.0(3) . . ?
O19 Cu2 N10 83.8(4) . . ?
N7 Cu2 N10 166.7(4) . . ?
O20 Cu2 O21 176.2(4) . . ?
O20 Cu2 O22 86.3(4) . . ?
O20 Cu2 O19 92.8(4) . . ?
O20 Cu2 N7 96.2(3) . . ?
O20 Cu2 N10 91.5(4) . . ?
C83 O24 Gd2 134.1(10) . . ?
C48 O12 Cu1 125.6(6) . . ?
C56 O15 Gd1 131.4(7) . . ?
C46 O11 Cu1 122.2(6) . . ?
C61 O13 Gd1 135.0(7) . . ?
C76 O21 Cu2 123.8(7) . . ?
C51 O10 Cu1 123.1(6) . . ?
C53 O9 Cu1 124.2(6) . . ?
N4 C5 C3 124.2(9) . . ?
N3 C5 N4 109.2(8) . . ?
N3 C5 C3 126.5(9) . . ?
C66 O17 Gd1 135.3(6) . . ?
C78 O22 Cu2 124.9(7) . . ?
O7 N14 C40 122.1(8) . . ?
O7 N14 C36 123.8(8) . . ?
C40 N14 C36 113.0(7) . . ?
N5 O3 Gd1 148.6(6) . . ?
C71 O19 Cu2 125.2(8) . . ?
N14 O7 Gd2 164.0(6) . . ?
C68 O18 Gd1 133.1(7) . . ?
N3 O2 Gd1 134.0(6) . . ?
N16 N15 C43 120.6(8) . . ?
C42 N15 N16 111.7(8) . . ?
C42 N15 C43 127.7(9) . . ?
O8 N13 C40 123.8(8) . . ?
O8 N13 C39 123.0(8) . . ?
C40 N13 C39 112.3(9) . . ?
N1 N2 C1 119.6(8) . . ?
C2 N2 N1 111.0(8) . . ?
C2 N2 C1 129.2(9) . . ?
C5 N4 C9 113.4(8) . . ?
O1 N4 C5 125.2(8) . . ?
O1 N4 C9 121.4(8) . . ?
C63 O14 Gd1 135.3(8) . . ?
O3 N5 C18 125.0(8) . . ?
O3 N5 C17 121.1(8) . . ?
C18 N5 C17 112.6(8) . . ?
C40 C41 C44 129.6(9) . . ?
C42 C41 C40 129.3(10) . . ?
C42 C41 C44 101.0(8) . . ?
C58 O16 Gd1 132.5(7) . . ?
N2 N1 Cu1 133.0(6) . . ?
C4 N1 Cu1 120.3(7) . . ?
C4 N1 N2 104.8(8) . . ?
N8 N7 Cu2 136.3(6) . . ?
C20 N7 Cu2 117.5(7) . . ?
C20 N7 N8 105.9(8) . . ?
N5 C18 N6 111.0(8) . . ?
N5 C18 C19 127.5(8) . . ?
N6 C18 C19 121.3(9) . . ?
N14 C40 N13 106.7(8) . . ?
N14 C40 C41 127.0(9) . . ?
N13 C40 C41 126.3(9) . . ?
C86 O28 Gd2 135.4(7) . . ?
C73 O20 Cu2 122.6(9) . . ?
N3 C6 C9 100.8(8) . . ?
N3 C6 C7 105.6(8) . . ?
N3 C6 C8 108.8(9) . . ?
C7 C6 C9 115.3(10) . . ?
C7 C6 C8 109.3(10) . . ?
C8 C6 C9 116.0(9) . . ?
C4 C3 C5 128.6(9) . . ?
C4 C3 C2 102.8(9) . . ?
C2 C3 C5 127.7(9) . . ?
C93 O26 Gd2 134.3(9) . . ?
C88 O27 Gd2 137.7(7) . . ?
N5 C17 C14 100.0(8) . . ?
C15 C17 N5 110.7(8) . . ?
C15 C17 C14 114.9(10) . . ?
C16 C17 N5 105.8(9) . . ?
C16 C17 C15 112.8(10) . . ?
C16 C17 C14 111.5(11) . . ?
C18 N6 C14 108.8(8) . . ?
O4 N6 C18 127.6(9) . . ?
O4 N6 C14 122.8(8) . . ?
C5 N3 C6 112.8(8) . . ?
O2 N3 C5 125.8(8) . . ?
O2 N3 C6 120.1(8) . . ?
C44 N16 N15 104.5(8) . . ?
N7 N8 C21 121.0(10) . . ?
C22 N8 N7 111.3(9) . . ?
C22 N8 C21 127.5(10) . . ?
O10 C51 C50 111.3(10) . . ?
O10 C51 C52 129.2(9) . . ?
C52 C51 C50 119.5(10) . . ?
O12 C48 C47 126.5(10) . . ?
O12 C48 C49 113.2(9) . . ?
C47 C48 C49 120.2(10) . . ?
O5 N11 C27 127.3(10) . . ?
O5 N11 C28 120.5(11) . . ?
C27 N11 C28 111.9(11) . . ?
C81 O23 Gd2 132.0(8) . . ?
C27 N12 O6 123.2(10) . . ?
C27 N12 C31 113.3(10) . . ?
O6 N12 C31 121.4(10) . . ?
N1 C4 C3 112.7(9) . . ?
N14 C36 C34 107.2(9) . . ?
N14 C36 C35 110.7(8) . . ?
N14 C36 C39 100.8(8) . . ?
C34 C36 C35 110.3(10) . . ?
C34 C36 C39 113.6(10) . . ?
C35 C36 C39 113.6(10) . . ?
C46 C47 C48 122.5(11) . . ?
C22 C19 C18 127.6(10) . . ?
C20 C19 C18 127.0(9) . . ?
C20 C19 C22 105.4(9) . . ?
N15 C42 C41 109.0(9) . . ?
N8 C22 C19 106.9(10) . . ?
O28 C86 C87 126.3(11) . . ?
O28 C86 C85 117.1(12) . . ?
C87 C86 C85 116.6(13) . . ?
C88 C87 C86 123.0(12) . . ?
N7 C20 C19 110.4(9) . . ?
C27 C25 C24 126.3(12) . . ?
C26 C25 C27 130.8(12) . . ?
C26 C25 C24 102.9(10) . . ?
F4 C50 C51 114.6(11) . . ?
F4 C50 F6 106.4(12) . . ?
F4 C50 F5 108.9(12) . . ?
F6 C50 C51 109.2(10) . . ?
F5 C50 C51 112.0(11) . . ?
F5 C50 F6 105.2(12) . . ?
O22 C78 C79 116.2(10) . . ?
O22 C78 C77 128.3(11) . . ?
C77 C78 C79 115.5(12) . . ?
F14 C60 F13 104.6(10) . . ?
F14 C60 F15 107.7(9) . . ?
F14 C60 C61 116.0(10) . . ?
F13 C60 C61 109.7(9) . . ?
F15 C60 F13 105.1(10) . . ?
F15 C60 C61 112.7(10) . . ?
O17 C66 C67 125.7(10) . . ?
O17 C66 C65 115.1(10) . . ?
C67 C66 C65 119.2(10) . . ?
N4 C9 C6 100.0(7) . . ?
N4 C9 C10 106.0(9) . . ?
C11 C9 N4 109.8(10) . . ?
C11 C9 C6 114.3(9) . . ?
C11 C9 C10 112.0(9) . . ?
C10 C9 C6 113.6(10) . . ?
O18 C68 C69 112.4(11) . . ?
O18 C68 C67 129.8(11) . . ?
C67 C68 C69 117.8(11) . . ?
N10 N9 C23 117.5(11) . . ?
C26 N9 N10 111.2(10) . . ?
C26 N9 C23 131.3(12) . . ?
N11 C27 C25 127.0(11) . . ?
N12 C27 N11 107.4(10) . . ?
N12 C27 C25 125.4(11) . . ?
N16 C44 C41 113.8(9) . . ?
F31 C70 F33 104.4(12) . . ?
F31 C70 C71 112.3(12) . . ?
F33 C70 C71 109.7(12) . . ?
F32 C70 F31 108.2(14) . . ?
F32 C70 F33 104.6(13) . . ?
F32 C70 C71 116.6(13) . . ?
C61 C62 C63 120.9(12) . . ?
N2 C2 C3 108.7(9) . . ?
O14 C63 C62 126.4(13) . . ?
O14 C63 C64 117.6(14) . . ?
C62 C63 C64 115.7(14) . . ?
O9 C53 C52 124.8(10) . . ?
O9 C53 C54 116.1(10) . . ?
C52 C53 C54 118.8(11) . . ?
O13 C61 C60 113.8(10) . . ?
O13 C61 C62 130.0(11) . . ?
C62 C61 C60 116.1(10) . . ?
F42 C79 C78 109.9(11) . . ?
F41 C79 C78 115.7(10) . . ?
F41 C79 F42 107.6(15) . . ?
F40 C79 C78 113.4(14) . . ?
F40 C79 F42 106.2(11) . . ?
F40 C79 F41 103.4(14) . . ?
O23 C81 C82 129.1(15) . . ?
O23 C81 C80 113.3(13) . . ?
C82 C81 C80 117.6(14) . . ?
N9 N10 Cu2 137.2(9) . . ?
C24 N10 Cu2 118.8(9) . . ?
C24 N10 N9 103.9(10) . . ?
C51 C52 C53 122.7(10) . . ?
C58 C57 C56 121.1(11) . . ?
F29 C59 F30 104.3(11) . . ?
F29 C59 F28 108.4(10) . . ?
F29 C59 C58 111.4(11) . . ?
F30 C59 C58 109.9(10) . . ?
F28 C59 F30 106.8(11) . . ?
F28 C59 C58 115.3(12) . . ?
F11 C49 C48 113.8(10) . . ?
F11 C49 F12 104.6(9) . . ?
F10 C49 F11 106.6(10) . . ?
F10 C49 C48 113.5(9) . . ?
F10 C49 F12 106.3(10) . . ?
F12 C49 C48 111.4(10) . . ?
O19 C71 C70 114.9(11) . . ?
O19 C71 C72 126.2(13) . . ?
C72 C71 C70 118.9(13) . . ?
O25 C91 C90 113.3(14) . . ?
O25 C91 C92 128.0(15) . . ?
C92 C91 C90 118.7(16) . . ?
F24 C69 C68 113.5(10) . . ?
F24 C69 F22 107.2(13) . . ?
F24 C69 F23 103.2(16) . . ?
F22 C69 C68 114.2(14) . . ?
F22 C69 F23 106.0(12) . . ?
F23 C69 C68 112.0(10) . . ?
O16 C58 C57 128.1(12) . . ?
O16 C58 C59 114.1(12) . . ?
C57 C58 C59 117.7(11) . . ?
F59 C89 C88 113.4(11) . . ?
F58 C89 F59 111.9(11) . . ?
F58 C89 C88 114.4(12) . . ?
F58 C89 F60 105.5(11) . . ?
F60 C89 F59 100.8(11) . . ?
F60 C89 C88 109.5(10) . . ?
O20 C73 C74 111.9(14) . . ?
O20 C73 C72 132.7(11) . . ?
C72 C73 C74 115.4(15) . . ?
O24 C83 C82 126.9(14) . . ?
O24 C83 C84 113.7(17) . . ?
C82 C83 C84 119.3(16) . . ?
C68 C67 C66 122.0(11) . . ?
C78 C77 C76 123.1(12) . . ?
F35 C74 C73 114.1(16) . . ?
F34 C74 C73 110.8(13) . . ?
F34 C74 F35 108.3(14) . . ?
F36 C74 C73 111.8(13) . . ?
F36 C74 F35 107.1(15) . . ?
F36 C74 F34 104.1(17) . . ?
N12 O6 Gd2 134.0(7) . . ?
F9 C45 C46 110.6(11) . . ?
F9 C45 F7 108.4(10) . . ?
F7 C45 C46 112.1(12) . . ?
F8 C45 C46 110.5(10) . . ?
F8 C45 F9 106.5(14) . . ?
F8 C45 F7 108.5(13) . . ?
F56 C85 C86 113.5(12) . . ?
F56 C85 F57 102.8(12) . . ?
F55 C85 C86 112.8(12) . . ?
F55 C85 F56 105.9(14) . . ?
F55 C85 F57 110.6(13) . . ?
F57 C85 C86 110.7(12) . . ?
N9 C26 C25 110.1(11) . . ?
N11 C28 C31 101.7(13) . . ?
N11 C28 C30 104.1(13) . . ?
C29 C28 N11 110.2(14) . . ?
C29 C28 C31 118.0(16) . . ?
C29 C28 C30 113.3(19) . . ?
C31 C28 C30 108.1(14) . . ?
N13 C39 C36 99.5(9) . . ?
N13 C39 C38 110.0(10) . . ?
N13 C39 C37 105.7(10) . . ?
C36 C39 C37 113.5(10) . . ?
C38 C39 C36 115.9(11) . . ?
C38 C39 C37 111.1(11) . . ?
C81 C82 C83 121.2(15) . . ?
F25 C55 C56 108.5(11) . . ?
F25 C55 F26 108.2(13) . . ?
F27 C55 F25 105.5(11) . . ?
F27 C55 C56 114.9(12) . . ?
F27 C55 F26 108.7(12) . . ?
F26 C55 C56 110.7(11) . . ?
F49 C90 C91 108.2(16) . . ?
F51 C90 C91 117.0(16) . . ?
F51 C90 F49 100.7(14) . . ?
F50 C90 C91 116.7(14) . . ?
F50 C90 F49 107.2(17) . . ?
F50 C90 F51 105.6(18) . . ?
O27 C88 C87 124.2(11) . . ?
O27 C88 C89 114.3(11) . . ?
C87 C88 C89 121.4(12) . . ?
C17 C14 C12 110.2(12) . . ?
N6 C14 C17 101.1(8) . . ?
N6 C14 C12 104.9(12) . . ?
C13 C14 C17 115.9(13) . . ?
C13 C14 N6 107.4(11) . . ?
C13 C14 C12 115.6(13) . . ?
C71 C72 C73 119.9(12) . . ?
O15 C56 C57 127.6(11) . . ?
O15 C56 C55 114.9(11) . . ?
C57 C56 C55 117.5(11) . . ?
F21 C65 C66 113.5(11) . . ?
F20 C65 F21 104.8(9) . . ?
F20 C65 C66 112.5(11) . . ?
F19 C65 F21 105.8(11) . . ?
F19 C65 F20 106.6(12) . . ?
F19 C65 C66 113.0(9) . . ?
N10 C24 C25 111.9(11) . . ?
C91 O25 Gd2 133.7(9) . . ?
O26 C93 C94 115.7(16) . . ?
O26 C93 C92 124.5(15) . . ?
C92 C93 C94 119.8(17) . . ?
F39 C75 F37 109.8(13) . . ?
F39 C75 F38 113.8(18) . . ?
F39 C75 C76 111.6(18) . . ?
F37 C75 C76 108.9(15) . . ?
F38 C75 F37 106(2) . . ?
F38 C75 C76 106.6(12) . . ?
O11 C46 C47 130.5(9) . . ?
O11 C46 C45 109.0(9) . . ?
C47 C46 C45 120.4(10) . . ?
F18 C64 C63 111.9(17) . . ?
F17 C64 C63 111.3(15) . . ?
F17 C64 F18 96.9(17) . . ?
F16 C64 C63 118.0(18) . . ?
F16 C64 F18 105.7(16) . . ?
F16 C64 F17 110.8(19) . . ?
F1 C54 C53 119.8(12) . . ?
F1 C54 F2 108.8(17) . . ?
F2 C54 C53 114.8(12) . . ?
F3 C54 C53 109.0(16) . . ?
F3 C54 F1 101.4(15) . . ?
F3 C54 F2 100.4(16) . . ?
F52 C94 C93 121(2) . . ?
F52 C94 F53 114(3) . . ?
F52 C94 F54 96(2) . . ?
F53 C94 C93 117.0(16) . . ?
F53 C94 F54 97(3) . . ?
F54 C94 C93 105(3) . . ?
F46 C84 C83 114.1(14) . . ?
F46 C84 F47 107.8(15) . . ?
F46 C84 F48 107.9(18) . . ?
F47 C84 C83 112.0(17) . . ?
F48 C84 C83 113.0(12) . . ?
F48 C84 F47 101.2(14) . . ?
C91 C92 C93 126.4(16) . . ?
F44 C80 C81 113.1(15) . . ?
F43 C80 C81 116.8(16) . . ?
F43 C80 F44 105.3(15) . . ?
F45 C80 C81 114.1(14) . . ?
F45 C80 F44 101.1(16) . . ?
F45 C80 F43 104.9(17) . . ?
N12 C31 C32 102.8(14) . . ?
C28 C31 N12 99.5(11) . . ?
C28 C31 C32 108.6(15) . . ?
C33 C31 N12 114.7(11) . . ?
C33 C31 C28 121.0(17) . . ?
C33 C31 C32 108.6(15) . . ?
O21 C76 C77 127.1(10) . . ?
O21 C76 C75 108.9(11) . . ?
C77 C76 C75 124.0(12) . . ?

_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_tb-cu
_database_code_depnum_ccdc_archive 'CCDC 2085684'
loop_
_audit_author_name
_audit_author_address
'Xiaohui  Huang'
;Nankai University
China
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2019-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H78 Cu2 F60 N16 O28 Tb2'
_chemical_formula_sum            'C94 H78 Cu2 F60 N16 O28 Tb2'
_chemical_formula_weight         3464.64
_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                   14.5042(5)
_cell_length_b                   22.9100(8)
_cell_length_c                   25.2112(9)
_cell_angle_alpha                112.959(3)
_cell_angle_beta                 94.439(3)
_cell_angle_gamma                107.849(3)
_cell_volume                     7154.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22887
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      1.813
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.5597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3412
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            76660
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.578
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                18550
_reflns_number_total             29211
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.697
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1845
_refine_ls_number_reflns         29211
_refine_ls_number_restraints     1296
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1896
_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. Uiso/Uaniso restraints and constraints
C18 \\sim C25 \\sim C27 \\sim C2 \\sim C5 \\sim C78 \\sim C19 \\sim C6 \\sim
C24 \\sim C26 \\sim C17 \\sim C73 \\sim C63 \\sim C92 \\sim C4 \\sim C3 \\sim
C20 \\sim C76 \\sim C69 \\sim C93 \\sim C71 \\sim C21 \\sim C48 \\sim C58 \\sim
C31 \\sim C61 \\sim C41 \\sim C62 \\sim C14 \\sim C22 \\sim C77 \\sim C32 \\sim
C16 \\sim C79 \\sim C40 \\sim C57 \\sim C8 \\sim C13 \\sim C68 \\sim C67 \\sim
C42 \\sim C72 \\sim C49 \\sim C15 \\sim C46 \\sim C74 \\sim C53 \\sim C33 \\sim
C90 \\sim C54 \\sim C60 \\sim C23 \\sim C36 \\sim C28 \\sim C91 \\sim C88 \\sim
C50 \\sim C44 \\sim C66 \\sim C39 \\sim C11 \\sim C55 \\sim C43 \\sim C83 \\sim
C59 \\sim C51 \\sim C35 \\sim C75 \\sim C56 \\sim C81 \\sim C52 \\sim C9 \\sim
C29 \\sim C64 \\sim C86 \\sim C47 \\sim C1 \\sim C7 \\sim C80 \\sim C12 \\sim
C34 \\sim C94 \\sim C82 \\sim C38 \\sim C45 \\sim C70 \\sim C89 \\sim C30 \\sim
C87 \\sim C65 \\sim C10 \\sim C37 \\sim C84 \\sim C85: within 3.8A with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(F31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C24(H24), C26(H26), C92(H92), C4(H4), C20(H20), C62(H62), C22(H22),
 C77(H77), C42(H42), C72(H72), C44(H44), C52(H52), C47(H47), C82(H82), C87(H87)
3.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C32(H32A,H32B,H32C), C16(H16A,H16B,H16C), C8(H8A,H8B,
 H8C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C33(H33A,H33B,H33C), C23(H23A,
 H23B,H23C), C11(H11A,H11B,H11C), C43(H43A,H43B,H43C), C35(H35A,H35B,H35C),
 C29(H29A,H29B,H29C), C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C),
 C34(H34A,H34B,H34C), C38(H38A,H38B,H38C), C30(H30A,H30B,H30C), C10(H10A,H10B,
 H10C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.71570(2) 0.10369(2) 0.38712(2) 0.02744(10) Uani 1 1 d . . . . .
Tb2 Tb 1.72506(2) 0.63485(2) 0.85875(2) 0.03457(11) Uani 1 1 d . . . . .
Cu2 Cu 1.22666(6) 0.42457(4) 0.54136(3) 0.02727(18) Uani 1 1 d . . . . .
Cu1 Cu 0.14322(6) -0.17676(4) 0.17890(4) 0.0366(2) Uani 1 1 d . . . . .
O27 O 1.6914(4) 0.5678(3) 0.9118(2) 0.0492(13) Uani 1 1 d . . . . .
O19 O 1.2134(3) 0.3525(2) 0.56804(18) 0.0295(10) Uani 1 1 d . . . . .
O21 O 1.3141(3) 0.3915(2) 0.49041(18) 0.0283(10) Uani 1 1 d . . . . .
O22 O 1.2405(3) 0.4995(2) 0.51933(19) 0.0301(10) Uani 1 1 d . . . . .
O16 O 0.8708(3) 0.0948(2) 0.4112(2) 0.0367(11) Uani 1 1 d . . . . .
O18 O 0.8010(3) 0.2057(2) 0.47040(18) 0.0297(10) Uani 1 1 d . . . . .
O11 O 0.0587(3) -0.1433(2) 0.23176(19) 0.0349(11) Uani 1 1 d . . . . .
O17 O 0.7178(3) 0.0789(2) 0.4725(2) 0.0386(11) Uani 1 1 d . . . . .
N9 N 1.4220(4) 0.5354(3) 0.6713(2) 0.0285(12) Uani 1 1 d . . . . .
O20 O 1.1517(3) 0.4643(2) 0.5971(2) 0.0332(10) Uani 1 1 d . . . . .
O2 O 0.5638(3) 0.0867(2) 0.4123(2) 0.0358(11) Uani 1 1 d . . . . .
O12 O 0.1140(3) -0.2598(2) 0.1930(2) 0.0400(12) Uani 1 1 d . . . . .
N3 N 0.4834(4) 0.1020(3) 0.4150(2) 0.0290(12) Uani 1 1 d . . . . .
O14 O 0.6738(3) 0.1864(2) 0.36506(19) 0.0339(11) Uani 1 1 d . . . . .
N11 N 1.5686(4) 0.3764(3) 0.6567(2) 0.0311(12) Uani 1 1 d . . . . .
C18 C 0.9848(5) 0.1761(3) 0.3395(3) 0.0296(11) Uani 1 1 d . U . . .
O15 O 0.6877(3) -0.0126(2) 0.3543(2) 0.0342(11) Uani 1 1 d . . . . .
O3 O 0.8130(3) 0.1352(2) 0.32567(19) 0.0285(10) Uani 1 1 d . . . . .
N8 N 1.0019(4) 0.3414(3) 0.4423(2) 0.0300(12) Uani 1 1 d . . . . .
O9 O 0.1672(4) -0.0969(3) 0.1608(2) 0.0461(13) Uani 1 1 d . . . . .
C25 C 1.5043(5) 0.4689(3) 0.6713(3) 0.0302(11) Uani 1 1 d . U . . .
O5 O 1.5127(3) 0.3340(2) 0.6069(2) 0.0448(13) Uani 1 1 d . . . . .
C27 C 1.5690(5) 0.4405(3) 0.6892(3) 0.0327(11) Uani 1 1 d . U . . .
F24 F 0.9162(4) 0.3178(2) 0.61861(19) 0.0658(14) Uani 1 1 d . . . . .
O6 O 1.6559(4) 0.5300(2) 0.7796(2) 0.0466(13) Uani 1 1 d . . . . .
N12 N 1.6373(4) 0.4694(3) 0.7387(2) 0.0317(12) Uani 1 1 d . . . . .
N5 N 0.8965(4) 0.1286(2) 0.3118(2) 0.0250(11) Uani 1 1 d . . . . .
O13 O 0.6060(3) 0.0453(2) 0.29112(19) 0.0341(11) Uani 1 1 d . . . . .
N6 N 1.0537(4) 0.1548(3) 0.3119(2) 0.0300(12) Uani 1 1 d . . . . .
O4 O 1.1473(3) 0.1875(2) 0.3268(2) 0.0413(12) Uani 1 1 d . . . . .
N7 N 1.0978(4) 0.3472(3) 0.4590(2) 0.0308(12) Uani 1 1 d . . . . .
F41 F 1.2855(4) 0.6199(2) 0.51455(19) 0.0563(12) Uani 1 1 d . . . . .
F23 F 0.9800(3) 0.3120(3) 0.5442(2) 0.0694(14) Uani 1 1 d . . . . .
C2 C 0.4249(5) -0.0474(3) 0.3200(3) 0.0365(13) Uani 1 1 d . U . . .
H2 H 0.4899 -0.0358 0.3388 0.044 Uiso 1 1 calc R . . . .
C5 C 0.3938(5) 0.0596(3) 0.3817(3) 0.0354(12) Uani 1 1 d . U . . .
F37 F 1.3506(4) 0.3157(3) 0.3849(2) 0.0774(17) Uani 1 1 d . . . . .
F25 F 0.5843(4) -0.1294(3) 0.3612(2) 0.0727(15) Uani 1 1 d . . . . .
O25 O 1.6741(3) 0.6945(2) 0.8131(2) 0.0400(12) Uani 1 1 d . . . . .
N1 N 0.2771(4) -0.1067(3) 0.2571(3) 0.0395(14) Uani 1 1 d . . . . .
N4 N 0.3275(4) 0.0899(3) 0.4004(3) 0.0381(14) Uani 1 1 d . . . . .
O1 O 0.2354(3) 0.0638(3) 0.3783(2) 0.0550(15) Uani 1 1 d . . . . .
O28 O 1.5479(4) 0.5956(3) 0.8505(2) 0.0498(14) Uani 1 1 d . . . . .
F26 F 0.7158(4) -0.1510(2) 0.3711(3) 0.0834(17) Uani 1 1 d . . . . .
F34 F 1.1405(4) 0.5622(3) 0.6996(3) 0.099(2) Uani 1 1 d . . . . .
F16 F 0.6273(4) 0.2592(3) 0.2727(2) 0.0688(14) Uani 1 1 d . . . . .
N10 N 1.3845(4) 0.4801(3) 0.6178(2) 0.0332(13) Uani 1 1 d . . . . .
C78 C 1.2855(5) 0.5072(3) 0.4803(3) 0.0355(13) Uani 1 1 d . U . . .
F22 F 0.8499(4) 0.3367(2) 0.5513(2) 0.0742(15) Uani 1 1 d . . . . .
N2 N 0.3691(4) -0.1066(3) 0.2746(2) 0.0368(14) Uani 1 1 d . . . . .
F40 F 1.3325(4) 0.5815(3) 0.4337(2) 0.0743(16) Uani 1 1 d . . . . .
C19 C 1.0087(4) 0.2419(3) 0.3869(3) 0.0293(11) Uani 1 1 d . U . . .
O24 O 1.8585(4) 0.7421(2) 0.9036(2) 0.0463(13) Uani 1 1 d . . . . .
O26 O 1.8188(4) 0.6389(3) 0.7858(2) 0.0438(12) Uani 1 1 d . . . . .
F50 F 1.6780(5) 0.7893(3) 0.7338(3) 0.094(2) Uani 1 1 d . . . . .
O10 O 0.2186(4) -0.2144(3) 0.1223(2) 0.0509(14) Uani 1 1 d . . . . .
F42 F 1.1792(4) 0.5430(2) 0.4365(2) 0.0676(14) Uani 1 1 d . . . . .
C6 C 0.4801(5) 0.1613(3) 0.4674(3) 0.0386(13) Uani 1 1 d . U . . .
F38 F 1.4794(3) 0.3754(2) 0.4552(3) 0.090(2) Uani 1 1 d . . . . .
C24 C 1.4352(5) 0.4409(3) 0.6177(3) 0.0349(12) Uani 1 1 d . U . . .
H24 H 1.4260 0.3998 0.5860 0.042 Uiso 1 1 calc R . . . .
C26 C 1.4932(5) 0.5301(3) 0.7043(3) 0.0331(12) Uani 1 1 d . U . . .
H26 H 1.5288 0.5616 0.7424 0.040 Uiso 1 1 calc R . . . .
C17 C 0.8956(5) 0.0732(3) 0.2552(3) 0.0326(12) Uani 1 1 d . U . . .
C73 C 1.1404(5) 0.4527(4) 0.6420(3) 0.0392(13) Uani 1 1 d . U . . .
C63 C 0.6363(5) 0.1863(4) 0.3185(3) 0.0369(13) Uani 1 1 d . U . . .
C92 C 1.7828(6) 0.7134(4) 0.7511(3) 0.0467(14) Uani 1 1 d . U . . .
H92 H 1.8006 0.7361 0.7277 0.056 Uiso 1 1 calc R . . . .
C4 C 0.2771(5) -0.0468(3) 0.2937(3) 0.0369(13) Uani 1 1 d . U . . .
H4 H 0.2230 -0.0333 0.2928 0.044 Uiso 1 1 calc R . . . .
F18 F 0.5870(5) 0.2809(3) 0.3556(3) 0.0813(17) Uani 1 1 d . . . . .
F27 F 0.6581(4) -0.1516(2) 0.2902(2) 0.0795(16) Uani 1 1 d . . . . .
C3 C 0.3693(5) -0.0060(3) 0.3343(3) 0.0337(12) Uani 1 1 d . U . . .
C20 C 1.1010(5) 0.2873(3) 0.4254(3) 0.0312(12) Uani 1 1 d . U . . .
H20 H 1.1576 0.2764 0.4270 0.037 Uiso 1 1 calc R . . . .
F17 F 0.7386(4) 0.3023(3) 0.3523(3) 0.0874(19) Uani 1 1 d . . . . .
C76 C 1.3501(5) 0.4173(4) 0.4576(3) 0.0379(12) Uani 1 1 d . U . . .
N14 N -0.2820(5) -0.2374(4) -0.0148(3) 0.0544(19) Uani 1 1 d . . . . .
C69 C 0.8933(6) 0.2974(4) 0.5611(3) 0.0423(14) Uani 1 1 d . U . . .
O8 O -0.1420(4) -0.0886(3) 0.1052(2) 0.073(2) Uani 1 1 d . . . . .
C93 C 1.8316(5) 0.6711(4) 0.7554(3) 0.0431(14) Uani 1 1 d . U . . .
N13 N -0.2054(5) -0.1366(4) 0.0597(3) 0.060(2) Uani 1 1 d . . . . .
C71 C 1.1951(5) 0.3579(4) 0.6172(3) 0.0374(13) Uani 1 1 d . U . . .
F54 F 1.9775(4) 0.7243(3) 0.7292(3) 0.0907(18) Uani 1 1 d . . . . .
C21 C 0.9753(5) 0.4010(3) 0.4673(3) 0.0377(15) Uani 1 1 d . U . . .
H21A H 0.9966 0.4219 0.5096 0.056 Uiso 1 1 calc GR . . . .
H21B H 0.9045 0.3877 0.4564 0.056 Uiso 1 1 calc GR . . . .
H21C H 1.0071 0.4329 0.4525 0.056 Uiso 1 1 calc GR . . . .
C48 C 0.0508(6) -0.2761(4) 0.2207(4) 0.0519(15) Uani 1 1 d . U . . .
C58 C 0.8919(6) 0.0500(4) 0.4217(4) 0.0469(13) Uani 1 1 d . U . . .
C31 C 1.7015(5) 0.4286(4) 0.7394(3) 0.0367(12) Uani 1 1 d . U . . .
C61 C 0.5755(5) 0.0647(4) 0.2558(3) 0.0393(13) Uani 1 1 d . U . . .
C41 C -0.1341(6) -0.2258(5) 0.0492(3) 0.0556(15) Uani 1 1 d . U . . .
F59 F 1.6728(7) 0.5446(4) 1.0134(3) 0.149(3) Uani 1 1 d . . . . .
F1 F 0.1234(4) -0.0245(3) 0.1007(2) 0.0834(17) Uani 1 1 d . . . . .
F28 F 0.9980(5) 0.1070(3) 0.5150(2) 0.101(2) Uani 1 1 d . . . . .
C62 C 0.5891(5) 0.1308(4) 0.2644(3) 0.0418(13) Uani 1 1 d . U . . .
H62 H 0.5658 0.1379 0.2329 0.050 Uiso 1 1 calc R . . . .
C14 C 1.0087(5) 0.0836(3) 0.2633(3) 0.0346(12) Uani 1 1 d . U . . .
F12 F 0.0310(6) -0.3909(3) 0.1679(3) 0.107(2) Uani 1 1 d . . . . .
F3 F 0.2571(4) 0.0298(3) 0.1667(3) 0.0841(17) Uani 1 1 d . . . . .
C22 C 0.9475(5) 0.2795(3) 0.4006(3) 0.0298(12) Uani 1 1 d . U . . .
H22 H 0.8803 0.2640 0.3835 0.036 Uiso 1 1 calc R . . . .
F35 F 1.0016(4) 0.4847(3) 0.6546(3) 0.101(2) Uani 1 1 d . . . . .
C77 C 1.3400(5) 0.4714(3) 0.4496(3) 0.0396(13) Uani 1 1 d . U . . .
H77 H 1.3709 0.4840 0.4228 0.048 Uiso 1 1 calc R . . . .
C32 C 1.7942(5) 0.4600(4) 0.7222(3) 0.0450(16) Uani 1 1 d . U . . .
H32A H 1.7772 0.4567 0.6833 0.067 Uiso 1 1 calc GR . . . .
H32B H 1.8386 0.4364 0.7224 0.067 Uiso 1 1 calc GR . . . .
H32C H 1.8262 0.5071 0.7499 0.067 Uiso 1 1 calc GR . . . .
F30 F 1.0321(4) 0.0284(3) 0.4533(3) 0.094(2) Uani 1 1 d . . . . .
C16 C 0.8563(5) 0.0894(4) 0.2055(3) 0.0452(16) Uani 1 1 d . U . . .
H16A H 0.7895 0.0876 0.2063 0.068 Uiso 1 1 calc GR . . . .
H16B H 0.8573 0.0565 0.1678 0.068 Uiso 1 1 calc GR . . . .
H16C H 0.8979 0.1342 0.2117 0.068 Uiso 1 1 calc GR . . . .
N16 N -0.0038(5) -0.2282(3) 0.1010(3) 0.0559(18) Uani 1 1 d . . . . .
C79 C 1.2721(5) 0.5641(4) 0.4664(3) 0.0376(13) Uani 1 1 d . U . . .
N15 N -0.0573(5) -0.2912(3) 0.0583(3) 0.0514(17) Uani 1 1 d . . . . .
C40 C -0.2047(6) -0.2013(5) 0.0309(3) 0.0603(15) Uani 1 1 d . U . . .
C57 C 0.8313(6) -0.0186(4) 0.4028(4) 0.0463(14) Uani 1 1 d . U . . .
H57 H 0.851(5) -0.055(4) 0.412(3) 0.056 Uiso 1 1 d R . . . .
C8 C 0.5697(5) 0.2261(4) 0.4817(3) 0.0473(17) Uani 1 1 d . U . . .
H8A H 0.6289 0.2223 0.4974 0.071 Uiso 1 1 calc GR . . . .
H8B H 0.5598 0.2648 0.5104 0.071 Uiso 1 1 calc GR . . . .
H8C H 0.5764 0.2320 0.4464 0.071 Uiso 1 1 calc GR . . . .
C13 C 1.0518(6) 0.0810(4) 0.2091(3) 0.0512(18) Uani 1 1 d . U . . .
H13A H 1.0451 0.1163 0.1996 0.077 Uiso 1 1 calc GR . . . .
H13B H 1.0165 0.0375 0.1762 0.077 Uiso 1 1 calc GR . . . .
H13C H 1.1209 0.0875 0.2177 0.077 Uiso 1 1 calc GR . . . .
C68 C 0.8313(5) 0.2225(4) 0.5243(3) 0.0422(13) Uani 1 1 d . U . . .
C67 C 0.8113(6) 0.1834(4) 0.5562(4) 0.0471(14) Uani 1 1 d . U . . .
H67 H 0.857(5) 0.201(4) 0.603(3) 0.057 Uiso 1 1 d R . . . .
C42 C -0.1365(6) -0.2921(5) 0.0268(3) 0.0529(16) Uani 1 1 d . U . . .
H42 H -0.1843 -0.3299 -0.0044 0.064 Uiso 1 1 calc R . . . .
F7 F -0.1138(5) -0.1275(4) 0.2594(4) 0.133(3) Uani 1 1 d . . . . .
C72 C 1.1640(5) 0.4065(4) 0.6565(3) 0.0408(13) Uani 1 1 d . U . . .
H72 H 1.1591 0.4076 0.6934 0.049 Uiso 1 1 calc R . . . .
C49 C 0.0335(7) -0.3464(5) 0.2195(4) 0.0537(15) Uani 1 1 d . U . . .
F51 F 1.7020(5) 0.8307(3) 0.8261(3) 0.100(2) Uani 1 1 d . . . . .
F6 F 0.3308(7) -0.2126(4) 0.0072(3) 0.150(4) Uani 1 1 d . . . . .
C15 C 0.8260(5) 0.0047(3) 0.2482(3) 0.0434(16) Uani 1 1 d . U . . .
H15A H 0.8435 -0.0015 0.2826 0.065 Uiso 1 1 calc GR . . . .
H15B H 0.8315 -0.0310 0.2139 0.065 Uiso 1 1 calc GR . . . .
H15C H 0.7588 0.0032 0.2437 0.065 Uiso 1 1 calc GR . . . .
F52 F 1.8738(5) 0.6341(4) 0.6627(3) 0.113(2) Uani 1 1 d . . . . .
C46 C 0.0077(7) -0.1760(4) 0.2552(4) 0.0550(15) Uani 1 1 d . U . . .
C74 C 1.0918(6) 0.4986(4) 0.6829(3) 0.0480(16) Uani 1 1 d . U . . .
C53 C 0.2091(6) -0.0901(5) 0.1207(4) 0.0549(15) Uani 1 1 d . U . . .
C33 C 1.7270(6) 0.4345(4) 0.8016(3) 0.0461(16) Uani 1 1 d . U . . .
H33A H 1.7715 0.4800 0.8275 0.069 Uiso 1 1 calc GR . . . .
H33B H 1.7583 0.4029 0.8007 0.069 Uiso 1 1 calc GR . . . .
H33C H 1.6672 0.4243 0.8157 0.069 Uiso 1 1 calc GR . . . .
F49 F 1.5663(4) 0.7515(3) 0.7767(3) 0.102(2) Uani 1 1 d . . . . .
C90 C 1.6604(6) 0.7726(4) 0.7774(4) 0.0498(16) Uani 1 1 d . U . . .
C54 C 0.2155(7) -0.0243(5) 0.1150(4) 0.0618(18) Uani 1 1 d . U . . .
C60 C 0.5164(6) 0.0069(4) 0.1963(3) 0.0468(15) Uani 1 1 d . U . . .
C23 C 1.3836(5) 0.5901(3) 0.6865(3) 0.0369(15) Uani 1 1 d . U . . .
H23A H 1.4146 0.6200 0.6696 0.055 Uiso 1 1 calc GR . . . .
H23B H 1.3979 0.6152 0.7287 0.055 Uiso 1 1 calc GR . . . .
H23C H 1.3130 0.5712 0.6711 0.055 Uiso 1 1 calc GR . . . .
F36 F 1.0805(6) 0.4887(4) 0.7294(3) 0.127(3) Uani 1 1 d . . . . .
C36 C -0.3545(7) -0.2030(5) -0.0122(4) 0.0718(18) Uani 1 1 d . U . . .
F8 F 0.0105(7) -0.0755(4) 0.3338(3) 0.122(3) Uani 1 1 d . . . . .
F19 F 0.6398(6) 0.0474(5) 0.5588(3) 0.138(3) Uani 1 1 d . . . . .
C28 C 1.6313(5) 0.3574(4) 0.6926(3) 0.0372(12) Uani 1 1 d . U . . .
C91 C 1.7083(6) 0.7223(4) 0.7809(3) 0.0440(14) Uani 1 1 d . U . . .
C88 C 1.6131(7) 0.5343(6) 0.9206(4) 0.0734(19) Uani 1 1 d . U . . .
C50 C 0.3002(7) -0.2338(6) 0.0459(4) 0.0674(19) Uani 1 1 d . U . . .
F44 F 2.0009(6) 0.5556(5) 0.8322(3) 0.148(4) Uani 1 1 d . . . . .
C44 C -0.0497(6) -0.1879(5) 0.0968(3) 0.0549(15) Uani 1 1 d . U . . .
H44 H -0.0295 -0.1416 0.1215 0.066 Uiso 1 1 calc R . . . .
C66 C 0.7550(6) 0.1134(4) 0.5257(4) 0.0480(13) Uani 1 1 d . U . . .
C39 C -0.2860(7) -0.1270(5) 0.0263(4) 0.0714(18) Uani 1 1 d . U . . .
C11 C 0.3180(6) 0.1799(5) 0.4906(4) 0.080(2) Uani 1 1 d . U . . .
H11A H 0.2624 0.1864 0.4738 0.120 Uiso 1 1 calc GR . . . .
H11B H 0.3586 0.2213 0.5244 0.120 Uiso 1 1 calc GR . . . .
H11C H 0.2946 0.1439 0.5023 0.120 Uiso 1 1 calc GR . . . .
F2 F 0.2640(5) -0.0136(3) 0.0761(3) 0.106(2) Uani 1 1 d . . . . .
C55 C 0.6754(6) -0.1197(4) 0.3490(4) 0.0509(15) Uani 1 1 d . U . . .
F5 F 0.3792(6) -0.2327(5) 0.0774(3) 0.136(3) Uani 1 1 d . . . . .
F58 F 1.5531(6) 0.4552(5) 0.9620(4) 0.149(3) Uani 1 1 d . . . . .
F11 F 0.1048(6) -0.3434(4) 0.2537(4) 0.150(4) Uani 1 1 d . . . . .
F43 F 2.0229(8) 0.5806(6) 0.9202(4) 0.174(4) Uani 1 1 d . . . . .
F53 F 1.9619(5) 0.6315(4) 0.7316(3) 0.113(3) Uani 1 1 d . . . . .
F21 F 0.7582(7) 0.0196(4) 0.5442(3) 0.137(3) Uani 1 1 d . . . . .
C43 C -0.0271(7) -0.3495(5) 0.0519(4) 0.071(2) Uani 1 1 d . U . . .
H43A H 0.0423 -0.3375 0.0514 0.107 Uiso 1 1 calc GR . . . .
H43B H -0.0654 -0.3883 0.0155 0.107 Uiso 1 1 calc GR . . . .
H43C H -0.0386 -0.3604 0.0844 0.107 Uiso 1 1 calc GR . . . .
C83 C 1.9529(6) 0.7587(4) 0.9127(3) 0.0538(15) Uani 1 1 d . U . . .
C59 C 0.9971(6) 0.0756(4) 0.4581(4) 0.0493(16) Uani 1 1 d . U . . .
C51 C 0.2510(6) -0.1903(5) 0.0875(4) 0.0569(16) Uani 1 1 d . U . . .
F4 F 0.2452(7) -0.2963(4) 0.0200(4) 0.158(4) Uani 1 1 d . . . . .
C35 C -0.4110(7) -0.2211(6) -0.0713(4) 0.084(2) Uani 1 1 d . U . . .
H35A H -0.3657 -0.2092 -0.0945 0.127 Uiso 1 1 calc GR . . . .
H35B H -0.4553 -0.1967 -0.0672 0.127 Uiso 1 1 calc GR . . . .
H35C H -0.4488 -0.2692 -0.0907 0.127 Uiso 1 1 calc GR . . . .
C75 C 1.4094(6) 0.3781(4) 0.4205(4) 0.0491(16) Uani 1 1 d . U . . .
C56 C 0.7328(6) -0.0447(4) 0.3707(3) 0.0456(15) Uani 1 1 d . U . . .
C81 C 1.9615(6) 0.6479(5) 0.8895(4) 0.0550(17) Uani 1 1 d . U . . .
C52 C 0.2476(6) -0.1340(5) 0.0822(4) 0.0579(16) Uani 1 1 d . U . . .
H52 H 0.2716 -0.1248 0.0520 0.069 Uiso 1 1 calc R . . . .
C9 C 0.3784(5) 0.1616(4) 0.4454(3) 0.0474(14) Uani 1 1 d . U . . .
C29 C 1.6817(6) 0.3145(4) 0.6540(3) 0.0510(17) Uani 1 1 d . U . . .
H29A H 1.6324 0.2729 0.6245 0.077 Uiso 1 1 calc GR . . . .
H29B H 1.7236 0.3043 0.6777 0.077 Uiso 1 1 calc GR . . . .
H29C H 1.7212 0.3390 0.6351 0.077 Uiso 1 1 calc GR . . . .
C64 C 0.6490(6) 0.2573(4) 0.3251(3) 0.0447(15) Uani 1 1 d . U . . .
C86 C 1.4921(7) 0.5566(6) 0.8681(4) 0.0745(19) Uani 1 1 d . U . . .
F60 F 1.6919(7) 0.4670(5) 0.9414(4) 0.150(4) Uani 1 1 d . . . . .
F9 F -0.1012(8) -0.1688(5) 0.3208(5) 0.202(5) Uani 1 1 d . U . . .
F10 F -0.0439(6) -0.3706(4) 0.2354(5) 0.164(4) Uani 1 1 d . . . . .
C47 C -0.0036(7) -0.2397(4) 0.2515(4) 0.0585(15) Uani 1 1 d . U . . .
H47 H -0.0488 -0.2585 0.2700 0.070 Uiso 1 1 calc R . . . .
C1 C 0.3957(6) -0.1643(4) 0.2427(4) 0.0534(19) Uani 1 1 d . U . . .
H1A H 0.3979 -0.1688 0.2034 0.080 Uiso 1 1 calc GR . . . .
H1B H 0.3471 -0.2049 0.2407 0.080 Uiso 1 1 calc GR . . . .
H1C H 0.4597 -0.1576 0.2627 0.080 Uiso 1 1 calc GR . . . .
C7 C 0.4812(6) 0.1423(4) 0.5182(3) 0.0545(19) Uani 1 1 d . U . . .
H7A H 0.4228 0.1032 0.5095 0.082 Uiso 1 1 calc GR . . . .
H7B H 0.4822 0.1798 0.5534 0.082 Uiso 1 1 calc GR . . . .
H7C H 0.5393 0.1319 0.5241 0.082 Uiso 1 1 calc GR . . . .
C80 C 2.0244(7) 0.6038(5) 0.8821(4) 0.065(2) Uani 1 1 d . U . . .
C12 C 1.0355(6) 0.0374(4) 0.2863(3) 0.0500(17) Uani 1 1 d . U . . .
H12A H 1.1061 0.0550 0.3014 0.075 Uiso 1 1 calc GR . . . .
H12B H 1.0154 -0.0076 0.2548 0.075 Uiso 1 1 calc GR . . . .
H12C H 1.0021 0.0357 0.3174 0.075 Uiso 1 1 calc GR . . . .
F33 F 1.2876(8) 0.2960(6) 0.6282(5) 0.196(6) Uani 1 1 d . . . . .
C34 C -0.4307(7) -0.2321(6) 0.0198(4) 0.096(3) Uani 1 1 d . U . . .
H34A H -0.4568 -0.2810 -0.0004 0.144 Uiso 1 1 calc GR . . . .
H34B H -0.4840 -0.2156 0.0196 0.144 Uiso 1 1 calc GR . . . .
H34C H -0.3982 -0.2177 0.0598 0.144 Uiso 1 1 calc GR . . . .
C94 C 1.9113(6) 0.6634(4) 0.7197(4) 0.0503(15) Uani 1 1 d . U . . .
F29 F 1.0620(4) 0.1208(3) 0.4456(3) 0.098(2) Uani 1 1 d . . . . .
C82 C 2.0059(6) 0.7167(5) 0.9056(4) 0.0597(17) Uani 1 1 d . U . . .
H82 H 2.0746 0.7354 0.9119 0.072 Uiso 1 1 calc R . . . .
C38 C -0.3316(8) -0.0850(6) 0.0679(4) 0.100(3) Uani 1 1 d . U . . .
H38A H -0.3506 -0.1033 0.0955 0.149 Uiso 1 1 calc GR . . . .
H38B H -0.3893 -0.0851 0.0465 0.149 Uiso 1 1 calc GR . . . .
H38C H -0.2844 -0.0391 0.0890 0.149 Uiso 1 1 calc GR . . . .
C45 C -0.0535(8) -0.1369(5) 0.2927(5) 0.0669(19) Uani 1 1 d . U . . .
C70 C 1.2087(7) 0.3043(4) 0.6343(4) 0.0482(15) Uani 1 1 d . U . . .
C89 C 1.6326(8) 0.4991(7) 0.9583(5) 0.081(2) Uani 1 1 d . U . . .
F20 F 0.7773(7) 0.1080(4) 0.6177(3) 0.175(5) Uani 1 1 d . . . . .
O23 O 1.8705(4) 0.6154(3) 0.8815(2) 0.0477(13) Uani 1 1 d . . . . .
C30 C 1.5583(6) 0.3164(4) 0.7181(3) 0.0534(17) Uani 1 1 d . U . . .
H30A H 1.5288 0.3451 0.7440 0.080 Uiso 1 1 calc GR . . . .
H30B H 1.5936 0.3006 0.7400 0.080 Uiso 1 1 calc GR . . . .
H30C H 1.5073 0.2781 0.6864 0.080 Uiso 1 1 calc GR . . . .
F31 F 1.1488(10) 0.2466(4) 0.6013(5) 0.227(6) Uani 1 1 d . U . . .
F32 F 1.1988(7) 0.3101(4) 0.6848(3) 0.140(3) Uani 1 1 d . . . . .
C87 C 1.5158(7) 0.5249(6) 0.9007(4) 0.0777(19) Uani 1 1 d . U . . .
H87 H 1.4649 0.4964 0.9095 0.093 Uiso 1 1 calc R . . . .
F45 F 2.1184(5) 0.6374(4) 0.8859(5) 0.180(5) Uani 1 1 d . . . . .
O7 O -0.3058(4) -0.3023(3) -0.0498(2) 0.0551(15) Uani 1 1 d . . . . .
C65 C 0.7375(7) 0.0744(5) 0.5638(4) 0.0565(16) Uani 1 1 d . U . . .
F14 F 0.5581(6) -0.0332(5) 0.1741(3) 0.180(5) Uani 1 1 d . . . . .
C10 C 0.3855(6) 0.2034(4) 0.4113(4) 0.073(2) Uani 1 1 d . U . . .
H10A H 0.4225 0.1903 0.3817 0.110 Uiso 1 1 calc GR . . . .
H10B H 0.4186 0.2508 0.4378 0.110 Uiso 1 1 calc GR . . . .
H10C H 0.3199 0.1957 0.3926 0.110 Uiso 1 1 calc GR . . . .
C37 C -0.2381(8) -0.0974(6) -0.0126(5) 0.095(3) Uani 1 1 d . U . . .
H37A H -0.1810 -0.0570 0.0110 0.142 Uiso 1 1 calc GR . . . .
H37B H -0.2847 -0.0862 -0.0323 0.142 Uiso 1 1 calc GR . . . .
H37C H -0.2178 -0.1301 -0.0416 0.142 Uiso 1 1 calc GR . . . .
F13 F 0.4315(5) -0.0302(4) 0.1990(3) 0.138(3) Uani 1 1 d . . . . .
F15 F 0.4940(7) 0.0247(3) 0.1557(3) 0.149(4) Uani 1 1 d . . . . .
F47 F 1.9871(5) 0.8714(3) 0.9815(3) 0.104(2) Uani 1 1 d . . . . .
F48 F 1.9844(7) 0.8549(3) 0.8958(3) 0.147(4) Uani 1 1 d . . . . .
F46 F 2.1050(5) 0.8533(4) 0.9438(4) 0.150(3) Uani 1 1 d . . . . .
F56 F 1.3226(5) 0.5113(7) 0.8691(5) 0.194(5) Uani 1 1 d . . . . .
F57 F 1.3508(5) 0.5305(8) 0.7990(4) 0.216(7) Uani 1 1 d . . . . .
C84 C 2.0085(7) 0.8349(5) 0.9329(4) 0.0633(19) Uani 1 1 d . U . . .
C85 C 1.3813(8) 0.5441(7) 0.8494(5) 0.085(2) Uani 1 1 d . U . . .
F55 F 1.3706(7) 0.6041(7) 0.8761(7) 0.251(7) Uani 1 1 d . . . . .
F39 F 1.4478(7) 0.4057(4) 0.3868(4) 0.151(3) Uani 1 1 d . U . . .


_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 O16 2.374(4) . ?
Tb1 O18 2.323(4) . ?
Tb1 O17 2.431(4) . ?
Tb1 O2 2.301(4) . ?
Tb1 O14 2.397(4) . ?
Tb1 O15 2.348(4) . ?
Tb1 O3 2.345(4) . ?
Tb1 O13 2.398(4) . ?
Tb2 O27 2.373(5) . ?
Tb2 O6 2.288(5) . ?
Tb2 O25 2.336(5) . ?
Tb2 O28 2.410(5) . ?
Tb2 O24 2.375(5) . ?
Tb2 O26 2.384(5) . ?
Tb2 O23 2.360(5) . ?
Tb2 O7 2.356(5) 1_766 ?
Cu2 O19 1.977(4) . ?
Cu2 O21 1.978(4) . ?
Cu2 O22 1.961(4) . ?
Cu2 O20 1.957(4) . ?
Cu2 N7 2.334(5) . ?
Cu2 N10 2.488(5) . ?
Cu1 O11 1.975(4) . ?
Cu1 O12 1.995(5) . ?
Cu1 O9 1.989(5) . ?
Cu1 N1 2.293(5) . ?
Cu1 O10 1.960(5) . ?
Cu1 N16 2.408(6) . ?
O27 C88 1.252(10) . ?
O19 C71 1.254(7) . ?
O21 C76 1.251(8) . ?
O22 C78 1.262(8) . ?
O16 C58 1.269(8) . ?
O18 C68 1.258(8) . ?
O11 C46 1.238(9) . ?
O17 C66 1.231(9) . ?
N9 N10 1.362(7) . ?
N9 C26 1.339(8) . ?
N9 C23 1.455(8) . ?
O20 C73 1.272(8) . ?
O2 N3 1.316(6) . ?
O12 C48 1.248(9) . ?
N3 C5 1.326(8) . ?
N3 C6 1.497(8) . ?
O14 C63 1.253(8) . ?
N11 O5 1.260(6) . ?
N11 C27 1.373(8) . ?
N11 C28 1.503(8) . ?
C18 N5 1.315(8) . ?
C18 N6 1.364(8) . ?
C18 C19 1.427(9) . ?
O15 C56 1.275(8) . ?
O3 N5 1.322(6) . ?
N8 N7 1.372(7) . ?
N8 C21 1.450(8) . ?
N8 C22 1.327(8) . ?
O9 C53 1.257(9) . ?
C25 C27 1.430(9) . ?
C25 C24 1.400(9) . ?
C25 C26 1.390(9) . ?
C27 N12 1.319(8) . ?
F24 C69 1.315(8) . ?
O6 N12 1.294(7) . ?
N12 C31 1.511(8) . ?
N5 C17 1.491(8) . ?
O13 C61 1.245(8) . ?
N6 O4 1.275(6) . ?
N6 C14 1.501(8) . ?
N7 C20 1.321(8) . ?
F41 C79 1.322(8) . ?
F23 C69 1.346(8) . ?
C2 N2 1.333(8) . ?
C2 C3 1.387(9) . ?
C5 N4 1.361(8) . ?
C5 C3 1.422(9) . ?
F37 C75 1.308(9) . ?
F25 C55 1.352(9) . ?
O25 C91 1.257(8) . ?
N1 N2 1.372(7) . ?
N1 C4 1.321(8) . ?
N4 O1 1.260(7) . ?
N4 C9 1.485(9) . ?
O28 C86 1.254(10) . ?
F26 C55 1.298(9) . ?
F34 C74 1.282(9) . ?
F16 C64 1.355(8) . ?
N10 C24 1.322(8) . ?
C78 C77 1.376(9) . ?
C78 C79 1.536(9) . ?
F22 C69 1.329(8) . ?
N2 C1 1.440(9) . ?
F40 C79 1.325(8) . ?
C19 C20 1.404(9) . ?
C19 C22 1.390(9) . ?
O24 C83 1.279(9) . ?
O26 C93 1.243(8) . ?
F50 C90 1.315(9) . ?
O10 C51 1.256(10) . ?
F42 C79 1.332(8) . ?
C6 C8 1.534(9) . ?
C6 C9 1.539(10) . ?
C6 C7 1.504(10) . ?
F38 C75 1.321(10) . ?
C17 C14 1.568(9) . ?
C17 C16 1.555(9) . ?
C17 C15 1.516(9) . ?
C73 C72 1.368(10) . ?
C73 C74 1.544(10) . ?
C63 C62 1.384(9) . ?
C63 C64 1.520(10) . ?
C92 C93 1.394(10) . ?
C92 C91 1.384(10) . ?
C4 C3 1.409(9) . ?
F18 C64 1.333(9) . ?
F27 C55 1.335(9) . ?
F17 C64 1.308(8) . ?
C76 C77 1.377(9) . ?
C76 C75 1.537(10) . ?
N14 C40 1.326(10) . ?
N14 C36 1.486(10) . ?
N14 O7 1.314(8) . ?
C69 C68 1.516(10) . ?
O8 N13 1.266(8) . ?
C93 C94 1.529(11) . ?
N13 C40 1.376(11) . ?
N13 C39 1.509(11) . ?
C71 C72 1.394(10) . ?
C71 C70 1.510(10) . ?
F54 C94 1.344(9) . ?
C48 C49 1.538(11) . ?
C48 C47 1.384(11) . ?
C58 C57 1.404(10) . ?
C58 C59 1.526(10) . ?
C31 C32 1.502(10) . ?
C31 C33 1.526(9) . ?
C31 C28 1.543(9) . ?
C61 C62 1.392(10) . ?
C61 C60 1.515(10) . ?
C41 C40 1.435(11) . ?
C41 C42 1.385(11) . ?
C41 C44 1.414(10) . ?
F59 C89 1.315(13) . ?
F1 C54 1.355(10) . ?
F28 C59 1.327(9) . ?
C14 C13 1.533(10) . ?
C14 C12 1.517(10) . ?
F12 C49 1.292(10) . ?
F3 C54 1.325(10) . ?
F35 C74 1.320(9) . ?
F30 C59 1.299(9) . ?
N16 N15 1.349(9) . ?
N16 C44 1.321(10) . ?
N15 C42 1.337(9) . ?
N15 C43 1.484(10) . ?
C57 C56 1.405(10) . ?
C68 C67 1.405(10) . ?
C67 C66 1.403(10) . ?
F7 C45 1.288(12) . ?
C49 F11 1.262(10) . ?
C49 F10 1.263(10) . ?
F51 C90 1.328(9) . ?
F6 C50 1.299(11) . ?
F52 C94 1.311(9) . ?
C46 C47 1.380(11) . ?
C46 C45 1.562(12) . ?
C74 F36 1.290(9) . ?
C53 C54 1.545(13) . ?
C53 C52 1.390(11) . ?
F49 C90 1.297(9) . ?
C90 C91 1.543(11) . ?
C54 F2 1.307(10) . ?
C60 F14 1.232(9) . ?
C60 F13 1.288(9) . ?
C60 F15 1.293(10) . ?
C36 C39 1.559(13) . ?
C36 C35 1.478(12) . ?
C36 C34 1.557(14) . ?
F8 C45 1.352(12) . ?
F19 C65 1.335(11) . ?
C28 C29 1.500(9) . ?
C28 C30 1.544(10) . ?
C88 C89 1.524(14) . ?
C88 C87 1.383(13) . ?
C50 F5 1.331(11) . ?
C50 C51 1.528(12) . ?
C50 F4 1.266(12) . ?
F44 C80 1.240(10) . ?
C66 C65 1.535(11) . ?
C39 C38 1.475(12) . ?
C39 C37 1.497(14) . ?
C11 C9 1.499(11) . ?
C55 C56 1.506(10) . ?
F58 C89 1.315(12) . ?
F43 C80 1.264(12) . ?
F53 C94 1.276(9) . ?
F21 C65 1.296(11) . ?
C83 C82 1.375(11) . ?
C83 C84 1.528(12) . ?
C59 F29 1.327(9) . ?
C51 C52 1.363(12) . ?
C75 F39 1.306(9) . ?
C81 C80 1.528(12) . ?
C81 C82 1.378(12) . ?
C81 O23 1.256(9) . ?
C9 C10 1.504(12) . ?
C86 C87 1.377(13) . ?
C86 C85 1.542(14) . ?
F60 C89 1.291(12) . ?
F9 C45 1.297(10) . ?
C80 F45 1.319(12) . ?
F33 C70 1.228(10) . ?
C70 F31 1.233(11) . ?
C70 F32 1.254(9) . ?
F20 C65 1.250(10) . ?
O7 Tb2 2.356(5) 1_344 ?
F47 C84 1.310(10) . ?
F48 C84 1.261(11) . ?
F46 C84 1.304(10) . ?
F56 C85 1.226(12) . ?
F57 C85 1.195(12) . ?
C85 F55 1.340(16) . ?

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
O16 Tb1 O17 71.68(15) . . ?
O16 Tb1 O14 131.92(15) . . ?
O16 Tb1 O13 125.84(15) . . ?
O18 Tb1 O16 77.02(15) . . ?
O18 Tb1 O17 72.35(15) . . ?
O18 Tb1 O14 76.16(14) . . ?
O18 Tb1 O15 138.46(15) . . ?
O18 Tb1 O3 93.83(15) . . ?
O18 Tb1 O13 148.20(15) . . ?
O2 Tb1 O16 140.66(16) . . ?
O2 Tb1 O18 95.78(15) . . ?
O2 Tb1 O17 69.32(16) . . ?
O2 Tb1 O14 81.28(15) . . ?
O2 Tb1 O15 90.29(15) . . ?
O2 Tb1 O3 145.90(15) . . ?
O2 Tb1 O13 79.31(16) . . ?
O14 Tb1 O17 133.73(16) . . ?
O14 Tb1 O13 72.05(15) . . ?
O15 Tb1 O16 72.62(15) . . ?
O15 Tb1 O17 71.61(16) . . ?
O15 Tb1 O14 145.27(15) . . ?
O15 Tb1 O13 73.29(15) . . ?
O3 Tb1 O16 73.43(14) . . ?
O3 Tb1 O17 144.52(15) . . ?
O3 Tb1 O14 69.43(15) . . ?
O3 Tb1 O15 103.74(15) . . ?
O3 Tb1 O13 75.41(15) . . ?
O13 Tb1 O17 132.05(15) . . ?
O27 Tb2 O28 73.60(18) . . ?
O27 Tb2 O24 118.52(17) . . ?
O27 Tb2 O26 134.61(17) . . ?
O6 Tb2 O27 81.91(18) . . ?
O6 Tb2 O25 96.28(16) . . ?
O6 Tb2 O28 72.31(18) . . ?
O6 Tb2 O24 147.07(19) . . ?
O6 Tb2 O26 73.68(19) . . ?
O6 Tb2 O23 92.27(17) . . ?
O6 Tb2 O7 139.6(2) . 1_766 ?
O25 Tb2 O27 149.83(18) . . ?
O25 Tb2 O28 77.17(18) . . ?
O25 Tb2 O24 78.47(17) . . ?
O25 Tb2 O26 71.91(17) . . ?
O25 Tb2 O23 138.07(18) . . ?
O25 Tb2 O7 93.48(18) . 1_766 ?
O24 Tb2 O28 135.71(18) . . ?
O24 Tb2 O26 73.81(17) . . ?
O26 Tb2 O28 130.44(17) . . ?
O23 Tb2 O27 72.01(18) . . ?
O23 Tb2 O28 143.91(19) . . ?
O23 Tb2 O24 72.47(18) . . ?
O23 Tb2 O26 71.38(17) . . ?
O7 Tb2 O27 70.6(2) 1_766 . ?
O7 Tb2 O28 71.90(17) 1_766 . ?
O7 Tb2 O24 73.31(18) 1_766 . ?
O7 Tb2 O26 146.07(19) 1_766 . ?
O7 Tb2 O23 106.01(18) 1_766 . ?
O19 Cu2 O21 89.62(17) . . ?
O19 Cu2 N7 89.61(18) . . ?
O19 Cu2 N10 80.57(18) . . ?
O21 Cu2 N7 84.88(17) . . ?
O21 Cu2 N10 81.27(17) . . ?
O22 Cu2 O19 176.90(18) . . ?
O22 Cu2 O21 92.70(17) . . ?
O22 Cu2 N7 92.65(19) . . ?
O22 Cu2 N10 97.74(18) . . ?
O20 Cu2 O19 91.50(18) . . ?
O20 Cu2 O21 174.51(18) . . ?
O20 Cu2 O22 86.00(18) . . ?
O20 Cu2 N7 100.50(18) . . ?
O20 Cu2 N10 93.61(18) . . ?
N7 Cu2 N10 163.03(18) . . ?
O11 Cu1 O12 91.74(19) . . ?
O11 Cu1 O9 88.80(19) . . ?
O11 Cu1 N1 87.62(19) . . ?
O11 Cu1 N16 85.3(2) . . ?
O12 Cu1 N1 97.4(2) . . ?
O12 Cu1 N16 93.0(2) . . ?
O9 Cu1 O12 177.01(19) . . ?
O9 Cu1 N1 85.6(2) . . ?
O9 Cu1 N16 84.1(2) . . ?
N1 Cu1 N16 167.7(2) . . ?
O10 Cu1 O11 176.0(2) . . ?
O10 Cu1 O12 87.4(2) . . ?
O10 Cu1 O9 91.9(2) . . ?
O10 Cu1 N1 96.3(2) . . ?
O10 Cu1 N16 90.8(2) . . ?
C88 O27 Tb2 133.5(6) . . ?
C71 O19 Cu2 123.0(4) . . ?
C76 O21 Cu2 123.2(4) . . ?
C78 O22 Cu2 123.6(4) . . ?
C58 O16 Tb1 131.2(5) . . ?
C68 O18 Tb1 135.4(4) . . ?
C46 O11 Cu1 123.7(5) . . ?
C66 O17 Tb1 134.0(5) . . ?
N10 N9 C23 120.3(5) . . ?
C26 N9 N10 111.2(5) . . ?
C26 N9 C23 128.4(5) . . ?
C73 O20 Cu2 122.6(4) . . ?
N3 O2 Tb1 147.8(4) . . ?
C48 O12 Cu1 123.8(5) . . ?
O2 N3 C5 124.2(5) . . ?
O2 N3 C6 121.0(5) . . ?
C5 N3 C6 112.6(5) . . ?
C63 O14 Tb1 133.8(4) . . ?
O5 N11 C27 125.8(5) . . ?
O5 N11 C28 122.4(5) . . ?
C27 N11 C28 111.0(5) . . ?
N5 C18 N6 108.4(5) . . ?
N5 C18 C19 128.1(6) . . ?
N6 C18 C19 123.3(6) . . ?
C56 O15 Tb1 132.9(5) . . ?
N5 O3 Tb1 133.4(3) . . ?
N7 N8 C21 119.1(5) . . ?
C22 N8 N7 111.5(5) . . ?
C22 N8 C21 129.2(5) . . ?
C53 O9 Cu1 124.0(6) . . ?
C24 C25 C27 128.5(6) . . ?
C26 C25 C27 127.6(6) . . ?
C26 C25 C24 103.9(5) . . ?
N11 C27 C25 124.5(6) . . ?
N12 C27 N11 108.1(5) . . ?
N12 C27 C25 127.4(6) . . ?
N12 O6 Tb2 165.8(4) . . ?
C27 N12 C31 113.1(5) . . ?
O6 N12 C27 123.7(5) . . ?
O6 N12 C31 122.7(5) . . ?
C18 N5 O3 123.4(5) . . ?
C18 N5 C17 114.0(5) . . ?
O3 N5 C17 121.3(5) . . ?
C61 O13 Tb1 133.7(4) . . ?
C18 N6 C14 112.5(5) . . ?
O4 N6 C18 126.0(5) . . ?
O4 N6 C14 121.3(5) . . ?
N8 N7 Cu2 133.3(4) . . ?
C20 N7 Cu2 119.8(4) . . ?
C20 N7 N8 105.0(5) . . ?
N2 C2 C3 108.3(6) . . ?
N3 C5 N4 108.2(6) . . ?
N3 C5 C3 126.9(6) . . ?
N4 C5 C3 124.9(6) . . ?
C91 O25 Tb2 135.4(5) . . ?
N2 N1 Cu1 135.8(4) . . ?
C4 N1 Cu1 118.3(4) . . ?
C4 N1 N2 105.5(5) . . ?
C5 N4 C9 111.4(5) . . ?
O1 N4 C5 125.1(6) . . ?
O1 N4 C9 123.1(5) . . ?
C86 O28 Tb2 132.0(6) . . ?
N9 N10 Cu2 135.5(4) . . ?
C24 N10 Cu2 116.1(4) . . ?
C24 N10 N9 105.3(5) . . ?
O22 C78 C77 128.9(6) . . ?
O22 C78 C79 112.0(6) . . ?
C77 C78 C79 119.1(6) . . ?
C2 N2 N1 110.9(5) . . ?
C2 N2 C1 128.8(6) . . ?
N1 N2 C1 120.3(5) . . ?
C20 C19 C18 128.8(6) . . ?
C22 C19 C18 126.9(6) . . ?
C22 C19 C20 103.8(6) . . ?
C83 O24 Tb2 132.4(5) . . ?
C93 O26 Tb2 134.6(5) . . ?
C51 O10 Cu1 123.7(6) . . ?
N3 C6 C8 111.0(6) . . ?
N3 C6 C9 100.0(5) . . ?
N3 C6 C7 106.5(6) . . ?
C8 C6 C9 115.6(6) . . ?
C7 C6 C8 110.5(6) . . ?
C7 C6 C9 112.5(6) . . ?
N10 C24 C25 111.8(6) . . ?
N9 C26 C25 107.7(6) . . ?
N5 C17 C14 100.8(5) . . ?
N5 C17 C16 105.6(5) . . ?
N5 C17 C15 110.3(5) . . ?
C16 C17 C14 114.1(6) . . ?
C15 C17 C14 115.6(6) . . ?
C15 C17 C16 109.7(6) . . ?
O20 C73 C72 128.9(7) . . ?
O20 C73 C74 111.4(6) . . ?
C72 C73 C74 119.7(6) . . ?
O14 C63 C62 127.8(7) . . ?
O14 C63 C64 112.9(6) . . ?
C62 C63 C64 119.3(6) . . ?
C91 C92 C93 121.2(7) . . ?
N1 C4 C3 111.6(6) . . ?
C2 C3 C5 129.3(6) . . ?
C2 C3 C4 103.7(6) . . ?
C4 C3 C5 126.7(6) . . ?
N7 C20 C19 111.8(6) . . ?
O21 C76 C77 129.4(6) . . ?
O21 C76 C75 111.4(6) . . ?
C77 C76 C75 119.2(6) . . ?
C40 N14 C36 112.2(7) . . ?
O7 N14 C40 124.1(7) . . ?
O7 N14 C36 121.6(6) . . ?
F24 C69 F23 106.4(6) . . ?
F24 C69 F22 107.9(6) . . ?
F24 C69 C68 116.2(6) . . ?
F23 C69 C68 108.8(6) . . ?
F22 C69 F23 105.6(6) . . ?
F22 C69 C68 111.3(6) . . ?
O26 C93 C92 127.4(7) . . ?
O26 C93 C94 115.2(7) . . ?
C92 C93 C94 117.3(7) . . ?
O8 N13 C40 125.6(7) . . ?
O8 N13 C39 123.0(7) . . ?
C40 N13 C39 111.1(7) . . ?
O19 C71 C72 127.8(6) . . ?
O19 C71 C70 114.5(6) . . ?
C72 C71 C70 117.8(6) . . ?
O12 C48 C49 113.8(7) . . ?
O12 C48 C47 128.6(8) . . ?
C47 C48 C49 117.6(7) . . ?
O16 C58 C57 127.8(7) . . ?
O16 C58 C59 113.9(7) . . ?
C57 C58 C59 118.3(7) . . ?
N12 C31 C33 109.4(5) . . ?
N12 C31 C28 99.8(5) . . ?
C32 C31 N12 105.8(6) . . ?
C32 C31 C33 110.2(6) . . ?
C32 C31 C28 115.3(6) . . ?
C33 C31 C28 115.2(6) . . ?
O13 C61 C62 128.6(7) . . ?
O13 C61 C60 113.6(7) . . ?
C62 C61 C60 117.8(7) . . ?
C42 C41 C40 127.9(8) . . ?
C42 C41 C44 104.9(7) . . ?
C44 C41 C40 127.1(8) . . ?
C63 C62 C61 121.7(7) . . ?
N6 C14 C17 100.6(5) . . ?
N6 C14 C13 109.2(6) . . ?
N6 C14 C12 107.2(5) . . ?
C13 C14 C17 114.8(6) . . ?
C12 C14 C17 113.7(6) . . ?
C12 C14 C13 110.5(6) . . ?
N8 C22 C19 107.9(6) . . ?
C78 C77 C76 122.0(6) . . ?
N15 N16 Cu1 136.3(5) . . ?
C44 N16 Cu1 117.0(5) . . ?
C44 N16 N15 106.7(6) . . ?
F41 C79 C78 112.6(6) . . ?
F41 C79 F40 107.8(6) . . ?
F41 C79 F42 106.3(6) . . ?
F40 C79 C78 113.0(6) . . ?
F40 C79 F42 107.5(6) . . ?
F42 C79 C78 109.3(6) . . ?
N16 N15 C43 120.5(6) . . ?
C42 N15 N16 111.5(7) . . ?
C42 N15 C43 128.0(7) . . ?
N14 C40 N13 108.6(7) . . ?
N14 C40 C41 126.1(8) . . ?
N13 C40 C41 125.3(8) . . ?
C58 C57 C56 121.0(7) . . ?
O18 C68 C69 115.0(6) . . ?
O18 C68 C67 129.8(7) . . ?
C67 C68 C69 115.0(7) . . ?
C66 C67 C68 119.0(7) . . ?
N15 C42 C41 107.0(7) . . ?
C73 C72 C71 121.6(6) . . ?
F12 C49 C48 111.9(7) . . ?
F11 C49 C48 110.6(8) . . ?
F11 C49 F12 105.0(8) . . ?
F11 C49 F10 105.7(9) . . ?
F10 C49 C48 114.9(7) . . ?
F10 C49 F12 108.1(9) . . ?
O11 C46 C47 130.1(7) . . ?
O11 C46 C45 111.5(7) . . ?
C47 C46 C45 118.4(7) . . ?
F34 C74 C73 112.6(6) . . ?
F34 C74 F35 107.1(8) . . ?
F34 C74 F36 108.2(8) . . ?
F35 C74 C73 109.8(6) . . ?
F36 C74 C73 112.9(7) . . ?
F36 C74 F35 105.8(7) . . ?
O9 C53 C54 113.3(7) . . ?
O9 C53 C52 128.0(9) . . ?
C52 C53 C54 118.6(8) . . ?
F50 C90 F51 104.9(7) . . ?
F50 C90 C91 113.3(7) . . ?
F51 C90 C91 108.2(6) . . ?
F49 C90 F50 111.9(7) . . ?
F49 C90 F51 105.8(8) . . ?
F49 C90 C91 112.1(7) . . ?
F1 C54 C53 110.6(7) . . ?
F3 C54 F1 104.4(7) . . ?
F3 C54 C53 110.7(7) . . ?
F2 C54 F1 107.6(8) . . ?
F2 C54 F3 108.2(8) . . ?
F2 C54 C53 114.8(8) . . ?
F14 C60 C61 113.6(7) . . ?
F14 C60 F13 104.8(9) . . ?
F14 C60 F15 104.9(9) . . ?
F13 C60 C61 112.8(7) . . ?
F13 C60 F15 103.6(8) . . ?
F15 C60 C61 115.9(7) . . ?
N14 C36 C39 101.0(7) . . ?
N14 C36 C34 104.6(9) . . ?
C35 C36 N14 112.9(7) . . ?
C35 C36 C39 117.8(9) . . ?
C35 C36 C34 106.7(8) . . ?
C34 C36 C39 113.2(8) . . ?
N11 C28 C31 100.8(5) . . ?
N11 C28 C30 105.5(5) . . ?
C31 C28 C30 113.7(6) . . ?
C29 C28 N11 110.2(6) . . ?
C29 C28 C31 115.1(6) . . ?
C29 C28 C30 110.5(6) . . ?
O25 C91 C92 127.4(7) . . ?
O25 C91 C90 113.3(7) . . ?
C92 C91 C90 119.3(7) . . ?
O27 C88 C89 112.5(9) . . ?
O27 C88 C87 129.3(9) . . ?
C87 C88 C89 118.2(9) . . ?
F6 C50 F5 107.2(9) . . ?
F6 C50 C51 113.6(9) . . ?
F5 C50 C51 109.4(8) . . ?
F4 C50 F6 109.7(9) . . ?
F4 C50 F5 103.8(11) . . ?
F4 C50 C51 112.5(8) . . ?
N16 C44 C41 109.8(8) . . ?
O17 C66 C67 129.0(7) . . ?
O17 C66 C65 115.4(7) . . ?
C67 C66 C65 115.7(7) . . ?
N13 C39 C36 99.8(8) . . ?
C38 C39 N13 110.1(8) . . ?
C38 C39 C36 115.5(9) . . ?
C38 C39 C37 114.6(10) . . ?
C37 C39 N13 106.0(8) . . ?
C37 C39 C36 109.4(8) . . ?
F25 C55 C56 109.7(7) . . ?
F26 C55 F25 107.1(7) . . ?
F26 C55 F27 108.6(7) . . ?
F26 C55 C56 115.7(7) . . ?
F27 C55 F25 104.8(7) . . ?
F27 C55 C56 110.3(7) . . ?
O24 C83 C82 127.7(8) . . ?
O24 C83 C84 112.9(8) . . ?
C82 C83 C84 119.4(8) . . ?
F28 C59 C58 109.1(7) . . ?
F28 C59 F29 106.5(8) . . ?
F30 C59 C58 115.0(7) . . ?
F30 C59 F28 105.9(7) . . ?
F30 C59 F29 107.4(7) . . ?
F29 C59 C58 112.4(7) . . ?
O10 C51 C50 111.3(9) . . ?
O10 C51 C52 130.1(8) . . ?
C52 C51 C50 118.6(8) . . ?
F37 C75 F38 108.1(7) . . ?
F37 C75 C76 110.2(7) . . ?
F38 C75 C76 110.3(7) . . ?
F39 C75 F37 106.3(8) . . ?
F39 C75 F38 110.7(8) . . ?
F39 C75 C76 111.1(7) . . ?
O15 C56 C57 127.1(7) . . ?
O15 C56 C55 115.4(7) . . ?
C57 C56 C55 117.3(7) . . ?
C82 C81 C80 120.5(8) . . ?
O23 C81 C80 113.1(8) . . ?
O23 C81 C82 126.4(8) . . ?
C51 C52 C53 121.6(8) . . ?
N4 C9 C6 101.4(5) . . ?
N4 C9 C11 110.4(6) . . ?
N4 C9 C10 104.9(6) . . ?
C11 C9 C6 116.6(7) . . ?
C11 C9 C10 110.1(7) . . ?
C10 C9 C6 112.4(7) . . ?
F16 C64 C63 113.1(6) . . ?
F18 C64 F16 104.5(6) . . ?
F18 C64 C63 111.3(6) . . ?
F17 C64 F16 107.1(7) . . ?
F17 C64 C63 113.6(6) . . ?
F17 C64 F18 106.5(7) . . ?
O28 C86 C87 129.6(9) . . ?
O28 C86 C85 112.8(9) . . ?
C87 C86 C85 117.6(9) . . ?
C46 C47 C48 121.4(8) . . ?
F44 C80 F43 108.7(11) . . ?
F44 C80 C81 113.3(8) . . ?
F44 C80 F45 102.0(9) . . ?
F43 C80 C81 112.9(8) . . ?
F43 C80 F45 107.1(9) . . ?
F45 C80 C81 112.1(9) . . ?
F54 C94 C93 111.7(7) . . ?
F52 C94 C93 112.0(7) . . ?
F52 C94 F54 103.4(7) . . ?
F53 C94 C93 114.1(7) . . ?
F53 C94 F54 105.9(7) . . ?
F53 C94 F52 109.1(8) . . ?
C83 C82 C81 122.9(8) . . ?
F7 C45 C46 110.3(9) . . ?
F7 C45 F8 108.6(9) . . ?
F7 C45 F9 110.8(10) . . ?
F8 C45 C46 108.4(8) . . ?
F9 C45 C46 111.4(8) . . ?
F9 C45 F8 107.3(10) . . ?
F33 C70 C71 114.2(7) . . ?
F33 C70 F31 100.6(10) . . ?
F33 C70 F32 107.1(9) . . ?
F31 C70 C71 112.5(8) . . ?
F31 C70 F32 103.4(9) . . ?
F32 C70 C71 117.3(7) . . ?
F59 C89 C88 109.7(11) . . ?
F58 C89 F59 103.9(9) . . ?
F58 C89 C88 115.5(10) . . ?
F60 C89 F59 107.2(10) . . ?
F60 C89 C88 113.7(9) . . ?
F60 C89 F58 106.1(11) . . ?
C81 O23 Tb2 133.5(6) . . ?
C86 C87 C88 121.9(9) . . ?
N14 O7 Tb2 135.5(5) . 1_344 ?
F19 C65 C66 108.4(7) . . ?
F21 C65 F19 100.3(8) . . ?
F21 C65 C66 114.4(8) . . ?
F20 C65 F19 107.5(9) . . ?
F20 C65 C66 116.5(8) . . ?
F20 C65 F21 108.3(9) . . ?
F47 C84 C83 111.3(8) . . ?
F48 C84 C83 112.4(8) . . ?
F48 C84 F47 104.9(9) . . ?
F48 C84 F46 107.4(9) . . ?
F46 C84 C83 113.9(9) . . ?
F46 C84 F47 106.4(8) . . ?
F56 C85 C86 116.8(11) . . ?
F56 C85 F55 99.2(12) . . ?
F57 C85 C86 116.9(10) . . ?
F57 C85 F56 113.5(12) . . ?
F57 C85 F55 99.7(13) . . ?
F55 C85 C86 107.1(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
