# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1943214'
loop_
_audit_author_name
_audit_author_address
'kang wang'
;Nankai University
China
;
_audit_update_record             
;
2019-07-27 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Gd-Cu
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H35 Cu F30 Gd N6 O14'
_chemical_formula_sum            'C49 H35 Cu F30 Gd N6 O14'
_chemical_formula_weight         1722.62

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.854(3)
_cell_length_b                   16.555(3)
_cell_length_c                   19.219(4)
_cell_angle_alpha                67.48(3)
_cell_angle_beta                 76.54(3)
_cell_angle_gamma                68.25(3)
_cell_volume                     3489.2(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    113
_cell_measurement_reflns_used    7014
_cell_measurement_theta_min      1.7154
_cell_measurement_theta_max      27.8585

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             1692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.386
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            33555
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.715
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12284
_reflns_number_gt                9652
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Diamond
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+2.7438P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12284
_refine_ls_number_parameters     921
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1482
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.67528(3) 0.10646(2) 0.17596(2) 0.02922(12) Uani 1 1 d . . . . .
Cu1 Cu 0.0000 0.5000 0.5000 0.0249(2) Uani 1 2 d S . P . .
Cu2 Cu 0.5000 0.5000 0.5000 0.0237(2) Uani 1 2 d S . P . .
F23 F 0.9345(7) 0.2932(5) 0.0122(7) 0.181(6) Uani 1 1 d . . . . .
F22 F 0.8031(12) 0.3837(8) 0.0490(7) 0.215(7) Uani 1 1 d . . . . .
F8 F 0.5700(4) 0.6904(3) 0.2154(2) 0.0515(11) Uani 1 1 d . . . . .
F15 F 0.8483(4) 0.2485(3) 0.2760(3) 0.0647(13) Uani 1 1 d . . . . .
F7 F 0.6919(4) 0.5609(3) 0.2640(3) 0.0667(14) Uani 1 1 d . . . . .
F3 F -0.0175(5) 0.3080(3) 0.3871(3) 0.0783(18) Uani 1 1 d . . . . .
F9 F 0.5419(5) 0.5623(3) 0.2308(3) 0.0694(14) Uani 1 1 d . . . . .
F2 F -0.0634(4) 0.4135(3) 0.2805(3) 0.0594(13) Uani 1 1 d . . . . .
F28 F 1.0770(4) 0.0486(3) 0.0856(3) 0.0694(14) Uani 1 1 d . . . . .
F13 F 0.7146(5) 0.2560(4) 0.3616(3) 0.0785(16) Uani 1 1 d . . . . .
F30 F 1.1199(4) -0.0792(4) 0.0678(3) 0.0694(14) Uani 1 1 d . . . . .
F29 F 1.1039(4) -0.0757(4) 0.1808(3) 0.0690(14) Uani 1 1 d . . . . .
F26 F 0.7537(9) -0.2203(5) 0.1569(5) 0.142(3) Uani 1 1 d . U . . .
F1 F -0.1824(4) 0.4045(3) 0.3823(3) 0.0686(14) Uani 1 1 d . . . . .
F20 F 0.6519(5) 0.2449(5) -0.1456(3) 0.094(2) Uani 1 1 d . . . . .
F14 F 0.7224(7) 0.3762(3) 0.2684(5) 0.125(3) Uani 1 1 d . . . . .
F16 F 0.4066(6) 0.4795(3) 0.1419(6) 0.142(4) Uani 1 1 d . . . . .
F21 F 0.6209(8) 0.1209(6) -0.0748(4) 0.123(3) Uani 1 1 d . . . . .
F27 F 0.8305(7) -0.1811(5) 0.0490(4) 0.117(3) Uani 1 1 d . . . . .
F24 F 0.8216(7) 0.3950(5) -0.0595(5) 0.127(3) Uani 1 1 d . . . . .
F19 F 0.4967(5) 0.2463(7) -0.0709(4) 0.129(3) Uani 1 1 d . . . . .
F17 F 0.3186(5) 0.3843(4) 0.1664(5) 0.111(3) Uani 1 1 d . . . . .
F18 F 0.4191(7) 0.4162(5) 0.0647(5) 0.128(3) Uani 1 1 d . . . . .
F25 F 0.6656(8) -0.1221(7) 0.0807(7) 0.171(4) Uani 1 1 d . U . . .
O5 O -0.0324(3) 0.4333(3) 0.4474(3) 0.0284(9) Uani 1 1 d . . . . .
O3 O 0.5046(4) 0.0679(3) 0.2111(3) 0.0330(10) Uani 1 1 d . . . . .
O13 O 0.8718(4) 0.0371(3) 0.1553(3) 0.0385(11) Uani 1 1 d . . . . .
O7 O 0.5644(4) 0.5308(3) 0.3936(3) 0.0321(10) Uani 1 1 d . . . . .
O12 O 0.6420(4) 0.1450(3) 0.0505(3) 0.0394(11) Uani 1 1 d . . . . .
O9 O 0.5219(4) 0.2470(3) 0.1643(3) 0.0384(11) Uani 1 1 d . . . . .
O10 O 0.7017(4) 0.1810(3) 0.2530(3) 0.0349(10) Uani 1 1 d . . . . .
O2 O 0.7085(4) -0.0059(3) 0.3010(2) 0.0316(10) Uani 1 1 d . . . . .
O14 O 0.7096(4) -0.0362(3) 0.1556(3) 0.0370(11) Uani 1 1 d . . . . .
O11 O 0.7568(4) 0.2233(3) 0.0968(3) 0.0455(12) Uani 1 1 d . . . . .
O1 O 0.6740(5) 0.0361(3) 0.5315(3) 0.0487(13) Uani 1 1 d . . . . .
O4 O 0.1550(5) 0.2385(4) 0.2915(4) 0.0676(17) Uani 1 1 d . . . . .
N1 N 0.2001(4) 0.4322(3) 0.4732(3) 0.0261(11) Uani 1 1 d . . . . .
N4 N 0.7291(4) -0.0089(3) 0.3654(3) 0.0282(11) Uani 1 1 d . . . . .
N5 N 0.3963(5) 0.1090(3) 0.2195(3) 0.0335(12) Uani 1 1 d . . . . .
N3 N 0.7145(5) 0.0120(3) 0.4735(3) 0.0341(12) Uani 1 1 d . . . . .
N2 N 0.3843(4) 0.4345(3) 0.4696(3) 0.0289(11) Uani 1 1 d . . . . .
N6 N 0.2300(5) 0.1898(4) 0.2565(3) 0.0385(13) Uani 1 1 d . . . . .
C4 C 0.2439(5) 0.3613(4) 0.4458(4) 0.0274(13) Uani 1 1 d . . . . .
H4 H 0.1950 0.3370 0.4375 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3585(5) 0.3232(4) 0.4298(3) 0.0257(13) Uani 1 1 d . . . . .
C2 C 0.4280(5) 0.3643(4) 0.4426(4) 0.0256(13) Uani 1 1 d . . . . .
H2 H 0.5056 0.3419 0.4319 0.031 Uiso 1 1 calc R U . . .
C48 C 0.9352(6) -0.0233(4) 0.1257(4) 0.0354(15) Uani 1 1 d . . . . .
C36 C 0.6725(6) 0.2648(4) 0.2461(4) 0.0368(16) Uani 1 1 d . . . . .
C9 C 0.3926(5) 0.1611(4) 0.3255(4) 0.0288(13) Uani 1 1 d . . . . .
C6 C 0.5056(5) 0.1753(4) 0.4259(4) 0.0296(14) Uani 1 1 d . . . . .
H6 H 0.5435 0.1792 0.4597 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4071(5) 0.2434(3) 0.4020(3) 0.0252(13) Uani 1 1 d . . . . .
C22 C 0.3476(9) 0.1889(8) 0.0899(6) 0.081(3) Uani 1 1 d . . . . .
H22A H 0.3207 0.2480 0.0968 0.121 Uiso 1 1 calc R U . . .
H22B H 0.3105 0.1912 0.0509 0.121 Uiso 1 1 calc R U . . .
H22C H 0.4274 0.1730 0.0755 0.121 Uiso 1 1 calc R U . . .
C26 C -0.0334(5) 0.4573(4) 0.3778(4) 0.0330(15) Uani 1 1 d . . . . .
C10 C 0.3499(5) 0.2368(4) 0.3507(4) 0.0286(13) Uani 1 1 d . . . . .
H10 H 0.2840 0.2829 0.3338 0.034 Uiso 1 1 calc R U . . .
C27 C -0.0072(7) 0.5325(4) 0.3222(4) 0.0415(17) Uani 1 1 d . . . . .
H27 H -0.0058 0.5398 0.2716 0.050 Uiso 1 1 calc R U . . .
C1 C 0.2736(5) 0.4663(4) 0.4828(4) 0.0304(14) Uani 1 1 d . . . . .
H1 H 0.2442 0.5164 0.5002 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5485(5) 0.1001(4) 0.3990(4) 0.0271(13) Uani 1 1 d . . . . .
C13 C 0.8372(6) -0.0746(4) 0.3974(4) 0.0339(15) Uani 1 1 d . . . . .
C11 C 0.6601(5) 0.0346(4) 0.4136(4) 0.0304(14) Uani 1 1 d . . . . .
C8 C 0.4881(5) 0.0917(4) 0.3524(4) 0.0308(14) Uani 1 1 d . . . . .
H8 H 0.5125 0.0386 0.3392 0.037 Uiso 1 1 calc R U . . .
C43 C 0.7639(6) 0.2694(4) 0.0284(4) 0.0402(16) Uani 1 1 d . . . . .
C18 C 0.3413(5) 0.1529(4) 0.2682(4) 0.0307(14) Uani 1 1 d . . . . .
C41 C 0.6612(7) 0.2030(5) -0.0126(4) 0.0466(18) Uani 1 1 d . . . . .
C14 C 0.8820(7) -0.1085(5) 0.5321(4) 0.0488(19) Uani 1 1 d . . . . .
H14A H 0.8664 -0.0797 0.5699 0.073 Uiso 1 1 calc R U . . .
H14B H 0.9618 -0.1364 0.5235 0.073 Uiso 1 1 calc R U . . .
H14C H 0.8454 -0.1549 0.5493 0.073 Uiso 1 1 calc R U . . .
C15 C 0.8962(6) 0.0382(5) 0.4305(4) 0.0439(18) Uani 1 1 d . . . . .
H15A H 0.8627 0.0857 0.3868 0.066 Uiso 1 1 calc R U . . .
H15B H 0.9751 0.0119 0.4170 0.066 Uiso 1 1 calc R U . . .
H15C H 0.8866 0.0639 0.4695 0.066 Uiso 1 1 calc R U . . .
C30 C 0.5811(7) 0.6039(4) 0.2623(4) 0.0446(18) Uani 1 1 d . . . . .
C19 C 0.3221(6) 0.1150(5) 0.1655(5) 0.0452(18) Uani 1 1 d . . . . .
C42 C 0.7169(7) 0.2655(5) -0.0284(5) 0.052(2) Uani 1 1 d . . . . .
H42 H 0.7234 0.3057 -0.0775 0.062 Uiso 1 1 calc R U . . .
C46 C 0.7917(6) -0.0831(4) 0.1228(4) 0.0355(15) Uani 1 1 d . . . . .
C17 C 0.8219(6) -0.1697(4) 0.4288(5) 0.0433(18) Uani 1 1 d . . . . .
H17A H 0.7648 -0.1720 0.4711 0.065 Uiso 1 1 calc R U . . .
H17B H 0.8917 -0.2156 0.4449 0.065 Uiso 1 1 calc R U . . .
H17C H 0.7996 -0.1812 0.3901 0.065 Uiso 1 1 calc R U . . .
C44 C 0.8324(9) 0.3334(6) 0.0061(6) 0.067(3) Uani 1 1 d . . . . .
C31 C 0.5202(5) 0.5997(4) 0.3407(4) 0.0302(14) Uani 1 1 d . . . . .
C25 C -0.0713(7) 0.3936(4) 0.3551(5) 0.0459(19) Uani 1 1 d . . . . .
C37 C 0.5848(6) 0.3363(4) 0.2073(5) 0.0429(18) Uani 1 1 d . . . . .
H37 H 0.5731 0.3960 0.2053 0.052 Uiso 1 1 calc R U . . .
C39 C 0.4132(8) 0.4029(5) 0.1384(6) 0.062(3) Uani 1 1 d . . . . .
C20 C 0.2038(6) 0.1514(6) 0.2066(5) 0.051(2) Uani 1 1 d . . . . .
C49 C 1.0592(7) -0.0329(5) 0.1149(5) 0.0462(18) Uani 1 1 d . . . . .
C35 C 0.7400(7) 0.2891(5) 0.2864(5) 0.0472(19) Uani 1 1 d . . . . .
C16 C 0.9346(6) -0.0707(5) 0.3345(4) 0.0440(17) Uani 1 1 d . . . . .
H16A H 0.9237 -0.0905 0.2966 0.066 Uiso 1 1 calc R U . . .
H16B H 1.0042 -0.1104 0.3553 0.066 Uiso 1 1 calc R U . . .
H16C H 0.9373 -0.0086 0.3119 0.066 Uiso 1 1 calc R U . . .
C47 C 0.9032(7) -0.0815(4) 0.1052(4) 0.0427(17) Uani 1 1 d . . . . .
H47 H 0.9558 -0.1197 0.0796 0.051 Uiso 1 1 calc R U . . .
C40 C 0.6089(9) 0.2039(8) -0.0767(5) 0.073(3) Uani 1 1 d . . . . .
C21 C 0.3512(9) 0.0243(7) 0.1557(8) 0.086(4) Uani 1 1 d . . . . .
H21A H 0.4263 0.0088 0.1308 0.128 Uiso 1 1 calc R U . . .
H21B H 0.2992 0.0272 0.1255 0.128 Uiso 1 1 calc R U . . .
H21C H 0.3471 -0.0219 0.2044 0.128 Uiso 1 1 calc R U . . .
C38 C 0.5149(6) 0.3215(4) 0.1718(5) 0.0450(18) Uani 1 1 d . . . . .
C45 C 0.7625(8) -0.1511(5) 0.0995(6) 0.055(2) Uani 1 1 d . U . . .
C12 C 0.8387(5) -0.0374(4) 0.4597(4) 0.0326(14) Uani 1 1 d . . . . .
C24 C 0.1153(8) 0.2238(8) 0.1581(7) 0.087(4) Uani 1 1 d . . . . .
H24A H 0.0480 0.2435 0.1897 0.130 Uiso 1 1 calc R U . . .
H24B H 0.0995 0.1992 0.1254 0.130 Uiso 1 1 calc R U . . .
H24C H 0.1416 0.2754 0.1281 0.130 Uiso 1 1 calc R U . . .
C23 C 0.1567(9) 0.0738(7) 0.2602(7) 0.081(3) Uani 1 1 d . . . . .
H23A H 0.2083 0.0323 0.2970 0.122 Uiso 1 1 calc R U . . .
H23B H 0.1470 0.0411 0.2317 0.122 Uiso 1 1 calc R U . . .
H23C H 0.0854 0.0996 0.2856 0.122 Uiso 1 1 calc R U . . .
O8 O 0.3795(3) 0.6179(2) 0.4802(2) 0.0288(9) Uani 1 1 d . . . . .
O6 O 0.0164(4) 0.6005(3) 0.4037(3) 0.0333(10) Uani 1 1 d . . . . .
F12 F 0.2345(4) 0.8213(3) 0.3494(3) 0.0701(15) Uani 1 1 d . . . . .
F11 F 0.1609(4) 0.7265(3) 0.4383(3) 0.0679(15) Uani 1 1 d . . . . .
F10 F 0.2508(4) 0.7941(3) 0.4659(3) 0.0700(15) Uani 1 1 d . . . . .
C33 C 0.3598(5) 0.6752(4) 0.4150(4) 0.0318(14) Uani 1 1 d . . . . .
C32 C 0.4200(6) 0.6706(4) 0.3464(4) 0.0399(17) Uani 1 1 d . . . . .
H32 H 0.3929 0.7163 0.3022 0.048 Uiso 1 1 calc R U . . .
C28 C 0.0169(7) 0.5972(4) 0.3398(4) 0.0433(17) Uani 1 1 d . . . . .
C34 C 0.2501(6) 0.7560(4) 0.4165(5) 0.0457(19) Uani 1 1 d . . . . .
F5 F 0.0557(10) 0.6727(5) 0.2081(4) 0.144(4) Uani 1 1 d . . . . .
C29 C 0.0505(12) 0.6753(6) 0.2745(5) 0.079(3) Uani 1 1 d . . . . .
F4 F -0.0198(11) 0.7547(4) 0.2752(4) 0.175(5) Uani 1 1 d . . . . .
F6 F 0.1417(11) 0.6818(9) 0.2815(6) 0.216(7) 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 O12 2.347(5) . ?
Gd1 O13 2.364(5) . ?
Gd1 O11 2.379(5) . ?
Gd1 O3 2.386(4) . ?
Gd1 O9 2.400(4) . ?
Gd1 O10 2.403(4) . ?
Gd1 O14 2.404(4) . ?
Gd1 O2 2.425(4) . ?
Cu1 O5 1.951(4) 2_566 ?
Cu1 O5 1.951(4) . ?
Cu1 O6 1.990(4) . ?
Cu1 O6 1.990(4) 2_566 ?
Cu1 N1 2.414(5) . ?
Cu1 N1 2.414(5) 2_566 ?
Cu2 O8 1.954(4) 2_666 ?
Cu2 O8 1.954(4) . ?
Cu2 O7 1.962(5) . ?
Cu2 O7 1.962(5) 2_666 ?
Cu2 N2 2.411(5) 2_666 ?
Cu2 N2 2.411(5) . ?
F23 C44 1.242(12) . ?
F22 C44 1.288(13) . ?
F8 C30 1.343(7) . ?
F15 C35 1.308(9) . ?
F7 C30 1.337(9) . ?
F3 C25 1.292(8) . ?
F9 C30 1.346(9) . ?
F2 C25 1.330(9) . ?
F28 C49 1.333(9) . ?
F13 C35 1.343(10) . ?
F30 C49 1.332(9) . ?
F29 C49 1.337(9) . ?
F26 C45 1.270(11) . ?
F1 C25 1.371(10) . ?
F20 C40 1.330(11) . ?
F14 C35 1.288(8) . ?
F16 C39 1.266(9) . ?
F21 C40 1.313(13) . ?
F27 C45 1.267(10) . ?
F24 C44 1.281(11) . ?
F19 C40 1.349(12) . ?
F17 C39 1.308(11) . ?
F18 C39 1.337(12) . ?
F25 C45 1.244(11) . ?
O5 C26 1.242(8) . ?
O3 N5 1.306(7) . ?
O13 C48 1.267(8) . ?
O7 C31 1.249(7) . ?
O12 C41 1.264(9) . ?
O9 C38 1.264(8) . ?
O10 C36 1.257(7) . ?
O2 N4 1.304(6) . ?
O14 C46 1.254(8) . ?
O11 C43 1.244(9) . ?
O1 N3 1.261(7) . ?
O4 N6 1.253(8) . ?
N1 C1 1.342(7) . ?
N1 C4 1.348(7) . ?
N4 C11 1.348(8) . ?
N4 C13 1.503(7) . ?
N5 C18 1.318(8) . ?
N5 C19 1.519(8) . ?
N3 C11 1.344(8) . ?
N3 C12 1.513(9) . ?
N2 C1 1.322(8) . ?
N2 C2 1.334(7) . ?
N6 C18 1.366(8) . ?
N6 C20 1.488(9) . ?
C4 C3 1.383(8) . ?
C3 C2 1.414(8) . ?
C3 C5 1.481(7) . ?
C48 C47 1.383(9) . ?
C48 C49 1.515(10) . ?
C36 C37 1.398(9) . ?
C36 C35 1.524(10) . ?
C9 C8 1.374(8) . ?
C9 C10 1.390(8) . ?
C9 C18 1.479(8) . ?
C6 C5 1.378(8) . ?
C6 C7 1.405(8) . ?
C5 C10 1.417(8) . ?
C22 C19 1.558(13) . ?
C26 C27 1.389(10) . ?
C26 C25 1.541(9) . ?
C27 C28 1.388(10) . ?
C7 C8 1.387(8) . ?
C7 C11 1.454(8) . ?
C13 C16 1.526(10) . ?
C13 C17 1.526(9) . ?
C13 C12 1.547(9) . ?
C43 C42 1.397(11) . ?
C43 C44 1.500(11) . ?
C41 C42 1.372(11) . ?
C41 C40 1.527(12) . ?
C14 C12 1.502(8) . ?
C15 C12 1.543(9) . ?
C30 C31 1.516(10) . ?
C19 C21 1.483(10) . ?
C19 C20 1.556(11) . ?
C46 C47 1.401(10) . ?
C46 C45 1.545(9) . ?
C31 C32 1.400(9) . ?
C37 C38 1.382(10) . ?
C39 C38 1.535(10) . ?
C20 C24 1.491(12) . ?
C20 C23 1.534(13) . ?
O8 C33 1.262(8) . ?
O6 C28 1.249(8) . ?
F12 C34 1.328(8) . ?
F11 C34 1.328(9) . ?
F10 C34 1.330(9) . ?
C33 C32 1.379(10) . ?
C33 C34 1.546(9) . ?
C28 C29 1.534(11) . ?
F5 C29 1.279(11) . ?
C29 F6 1.258(15) . ?
C29 F4 1.293(13) . ?

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
O12 Gd1 O13 95.10(17) . . ?
O12 Gd1 O11 71.19(16) . . ?
O13 Gd1 O11 71.59(17) . . ?
O12 Gd1 O3 85.88(17) . . ?
O13 Gd1 O3 140.31(14) . . ?
O11 Gd1 O3 143.56(16) . . ?
O12 Gd1 O9 80.19(17) . . ?
O13 Gd1 O9 146.88(15) . . ?
O11 Gd1 O9 75.92(17) . . ?
O3 Gd1 O9 72.46(15) . . ?
O12 Gd1 O10 137.54(14) . . ?
O13 Gd1 O10 91.37(16) . . ?
O11 Gd1 O10 71.31(16) . . ?
O3 Gd1 O10 114.30(16) . . ?
O9 Gd1 O10 72.04(15) . . ?
O12 Gd1 O14 73.50(16) . . ?
O13 Gd1 O14 71.06(15) . . ?
O11 Gd1 O14 124.97(18) . . ?
O3 Gd1 O14 71.27(15) . . ?
O9 Gd1 O14 136.18(14) . . ?
O10 Gd1 O14 146.93(15) . . ?
O12 Gd1 O2 150.28(14) . . ?
O13 Gd1 O2 80.60(16) . . ?
O11 Gd1 O2 132.87(15) . . ?
O3 Gd1 O2 79.45(15) . . ?
O9 Gd1 O2 118.81(17) . . ?
O10 Gd1 O2 72.16(14) . . ?
O14 Gd1 O2 77.33(15) . . ?
O5 Cu1 O5 180.00(13) 2_566 . ?
O5 Cu1 O6 88.09(18) 2_566 . ?
O5 Cu1 O6 91.91(17) . . ?
O5 Cu1 O6 91.91(17) 2_566 2_566 ?
O5 Cu1 O6 88.09(17) . 2_566 ?
O6 Cu1 O6 180.0 . 2_566 ?
O5 Cu1 N1 88.85(17) 2_566 . ?
O5 Cu1 N1 91.15(17) . . ?
O6 Cu1 N1 84.49(18) . . ?
O6 Cu1 N1 95.51(18) 2_566 . ?
O5 Cu1 N1 91.15(17) 2_566 2_566 ?
O5 Cu1 N1 88.85(17) . 2_566 ?
O6 Cu1 N1 95.51(18) . 2_566 ?
O6 Cu1 N1 84.49(18) 2_566 2_566 ?
N1 Cu1 N1 180.0 . 2_566 ?
O8 Cu2 O8 180.0(2) 2_666 . ?
O8 Cu2 O7 87.91(18) 2_666 . ?
O8 Cu2 O7 92.10(18) . . ?
O8 Cu2 O7 92.09(18) 2_666 2_666 ?
O8 Cu2 O7 87.90(18) . 2_666 ?
O7 Cu2 O7 180.0 . 2_666 ?
O8 Cu2 N2 89.78(16) 2_666 2_666 ?
O8 Cu2 N2 90.22(16) . 2_666 ?
O7 Cu2 N2 91.55(19) . 2_666 ?
O7 Cu2 N2 88.45(18) 2_666 2_666 ?
O8 Cu2 N2 90.22(16) 2_666 . ?
O8 Cu2 N2 89.78(16) . . ?
O7 Cu2 N2 88.45(18) . . ?
O7 Cu2 N2 91.55(19) 2_666 . ?
N2 Cu2 N2 180.0 2_666 . ?
C26 O5 Cu1 125.5(4) . . ?
N5 O3 Gd1 138.8(3) . . ?
C48 O13 Gd1 135.7(4) . . ?
C31 O7 Cu2 125.3(4) . . ?
C41 O12 Gd1 136.1(5) . . ?
C38 O9 Gd1 131.2(4) . . ?
C36 O10 Gd1 130.9(4) . . ?
N4 O2 Gd1 137.5(3) . . ?
C46 O14 Gd1 132.1(4) . . ?
C43 O11 Gd1 137.0(5) . . ?
C1 N1 C4 116.6(5) . . ?
C1 N1 Cu1 120.7(4) . . ?
C4 N1 Cu1 122.7(4) . . ?
O2 N4 C11 128.3(5) . . ?
O2 N4 C13 119.4(5) . . ?
C11 N4 C13 112.0(5) . . ?
O3 N5 C18 127.0(5) . . ?
O3 N5 C19 119.4(5) . . ?
C18 N5 C19 113.5(5) . . ?
O1 N3 C11 126.4(6) . . ?
O1 N3 C12 121.7(5) . . ?
C11 N3 C12 111.5(5) . . ?
C1 N2 C2 118.2(5) . . ?
C1 N2 Cu2 119.3(4) . . ?
C2 N2 Cu2 122.4(4) . . ?
O4 N6 C18 125.2(6) . . ?
O4 N6 C20 122.6(6) . . ?
C18 N6 C20 111.3(5) . . ?
N1 C4 C3 122.6(5) . . ?
C4 C3 C2 115.9(5) . . ?
C4 C3 C5 122.8(5) . . ?
C2 C3 C5 121.4(5) . . ?
N2 C2 C3 121.4(5) . . ?
O13 C48 C47 127.0(7) . . ?
O13 C48 C49 114.6(6) . . ?
C47 C48 C49 118.3(6) . . ?
O10 C36 C37 127.2(6) . . ?
O10 C36 C35 115.3(6) . . ?
C37 C36 C35 117.5(5) . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 C18 117.5(5) . . ?
C10 C9 C18 122.5(5) . . ?
C5 C6 C7 119.7(5) . . ?
C6 C5 C10 119.7(5) . . ?
C6 C5 C3 121.4(5) . . ?
C10 C5 C3 119.0(5) . . ?
O5 C26 C27 128.0(6) . . ?
O5 C26 C25 112.4(6) . . ?
C27 C26 C25 119.5(6) . . ?
C9 C10 C5 119.8(5) . . ?
C28 C27 C26 122.0(6) . . ?
N2 C1 N1 125.4(5) . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 C11 118.7(5) . . ?
C6 C7 C11 121.2(5) . . ?
N4 C13 C16 109.4(5) . . ?
N4 C13 C17 105.8(5) . . ?
C16 C13 C17 111.1(6) . . ?
N4 C13 C12 100.9(5) . . ?
C16 C13 C12 115.3(6) . . ?
C17 C13 C12 113.4(6) . . ?
N3 C11 N4 108.9(5) . . ?
N3 C11 C7 126.5(6) . . ?
N4 C11 C7 124.5(6) . . ?
C9 C8 C7 120.6(5) . . ?
O11 C43 C42 126.5(7) . . ?
O11 C43 C44 115.3(7) . . ?
C42 C43 C44 118.2(7) . . ?
N5 C18 N6 108.8(5) . . ?
N5 C18 C9 125.2(6) . . ?
N6 C18 C9 126.0(6) . . ?
O12 C41 C42 128.4(7) . . ?
O12 C41 C40 113.3(7) . . ?
C42 C41 C40 118.3(8) . . ?
F7 C30 F8 106.0(6) . . ?
F7 C30 F9 107.0(6) . . ?
F8 C30 F9 108.3(6) . . ?
F7 C30 C31 112.2(6) . . ?
F8 C30 C31 112.9(6) . . ?
F9 C30 C31 110.2(6) . . ?
C21 C19 N5 110.1(6) . . ?
C21 C19 C20 117.3(7) . . ?
N5 C19 C20 99.8(6) . . ?
C21 C19 C22 111.5(9) . . ?
N5 C19 C22 104.6(6) . . ?
C20 C19 C22 112.2(7) . . ?
C41 C42 C43 120.8(7) . . ?
O14 C46 C47 129.0(6) . . ?
O14 C46 C45 113.7(6) . . ?
C47 C46 C45 117.4(7) . . ?
F23 C44 F24 108.4(10) . . ?
F23 C44 F22 104.0(11) . . ?
F24 C44 F22 101.2(9) . . ?
F23 C44 C43 113.6(7) . . ?
F24 C44 C43 116.3(9) . . ?
F22 C44 C43 112.0(9) . . ?
O7 C31 C32 126.8(7) . . ?
O7 C31 C30 115.4(6) . . ?
C32 C31 C30 117.7(6) . . ?
F3 C25 F2 110.7(6) . . ?
F3 C25 F1 105.9(7) . . ?
F2 C25 F1 107.4(6) . . ?
F3 C25 C26 111.4(5) . . ?
F2 C25 C26 113.2(6) . . ?
F1 C25 C26 107.9(6) . . ?
C38 C37 C36 122.4(6) . . ?
F16 C39 F17 110.8(9) . . ?
F16 C39 F18 105.3(9) . . ?
F17 C39 F18 103.4(8) . . ?
F16 C39 C38 115.5(7) . . ?
F17 C39 C38 111.8(7) . . ?
F18 C39 C38 109.1(8) . . ?
N6 C20 C24 109.6(7) . . ?
N6 C20 C23 105.5(7) . . ?
C24 C20 C23 109.1(8) . . ?
N6 C20 C19 102.0(5) . . ?
C24 C20 C19 117.0(8) . . ?
C23 C20 C19 112.7(7) . . ?
F30 C49 F28 105.5(7) . . ?
F30 C49 F29 107.7(6) . . ?
F28 C49 F29 106.7(6) . . ?
F30 C49 C48 113.2(6) . . ?
F28 C49 C48 112.0(6) . . ?
F29 C49 C48 111.3(7) . . ?
F14 C35 F15 108.6(7) . . ?
F14 C35 F13 107.5(7) . . ?
F15 C35 F13 103.9(6) . . ?
F14 C35 C36 114.4(6) . . ?
F15 C35 C36 112.2(6) . . ?
F13 C35 C36 109.5(6) . . ?
C48 C47 C46 120.2(7) . . ?
F21 C40 F20 105.8(9) . . ?
F21 C40 F19 105.2(9) . . ?
F20 C40 F19 108.1(8) . . ?
F21 C40 C41 112.7(8) . . ?
F20 C40 C41 113.9(9) . . ?
F19 C40 C41 110.6(9) . . ?
O9 C38 C37 127.9(6) . . ?
O9 C38 C39 113.9(6) . . ?
C37 C38 C39 118.2(6) . . ?
F25 C45 F27 108.3(9) . . ?
F25 C45 F26 99.0(10) . . ?
F27 C45 F26 107.5(8) . . ?
F25 C45 C46 113.9(7) . . ?
F27 C45 C46 116.3(7) . . ?
F26 C45 C46 110.3(8) . . ?
C14 C12 N3 110.1(6) . . ?
C14 C12 C15 110.7(6) . . ?
N3 C12 C15 105.3(5) . . ?
C14 C12 C13 116.1(6) . . ?
N3 C12 C13 100.5(5) . . ?
C15 C12 C13 113.0(6) . . ?
C33 O8 Cu2 124.4(4) . . ?
C28 O6 Cu1 123.6(4) . . ?
O8 C33 C32 128.0(6) . . ?
O8 C33 C34 112.6(6) . . ?
C32 C33 C34 119.3(6) . . ?
C33 C32 C31 122.5(6) . . ?
O6 C28 C27 128.3(6) . . ?
O6 C28 C29 113.4(6) . . ?
C27 C28 C29 118.3(7) . . ?
F12 C34 F10 108.3(6) . . ?
F12 C34 F11 107.2(6) . . ?
F10 C34 F11 107.0(7) . . ?
F12 C34 C33 113.0(7) . . ?
F10 C34 C33 110.3(6) . . ?
F11 C34 C33 110.7(5) . . ?
F6 C29 F5 108.7(12) . . ?
F6 C29 F4 101.9(10) . . ?
F5 C29 F4 106.2(10) . . ?
F6 C29 C28 112.6(9) . . ?
F5 C29 C28 115.4(7) . . ?
F4 C29 C28 111.0(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O2 N4 C11 67.7(8) . . . . ?
Gd1 O2 N4 C13 -119.1(5) . . . . ?
Gd1 O3 N5 C18 -62.9(9) . . . . ?
Gd1 O3 N5 C19 112.4(6) . . . . ?
C1 N1 C4 C3 1.4(9) . . . . ?
Cu1 N1 C4 C3 179.3(4) . . . . ?
N1 C4 C3 C2 -1.0(9) . . . . ?
N1 C4 C3 C5 178.1(6) . . . . ?
C1 N2 C2 C3 -1.3(9) . . . . ?
Cu2 N2 C2 C3 175.8(4) . . . . ?
C4 C3 C2 N2 1.0(9) . . . . ?
C5 C3 C2 N2 -178.1(6) . . . . ?
Gd1 O13 C48 C47 -11.8(11) . . . . ?
Gd1 O13 C48 C49 170.4(4) . . . . ?
Gd1 O10 C36 C37 23.7(11) . . . . ?
Gd1 O10 C36 C35 -157.6(5) . . . . ?
C7 C6 C5 C10 0.1(9) . . . . ?
C7 C6 C5 C3 179.3(6) . . . . ?
C4 C3 C5 C6 -141.8(6) . . . . ?
C2 C3 C5 C6 37.3(9) . . . . ?
C4 C3 C5 C10 37.4(9) . . . . ?
C2 C3 C5 C10 -143.6(6) . . . . ?
Cu1 O5 C26 C27 3.3(10) . . . . ?
Cu1 O5 C26 C25 -175.5(4) . . . . ?
C8 C9 C10 C5 2.0(10) . . . . ?
C18 C9 C10 C5 -175.9(6) . . . . ?
C6 C5 C10 C9 0.9(10) . . . . ?
C3 C5 C10 C9 -178.3(6) . . . . ?
O5 C26 C27 C28 -4.9(12) . . . . ?
C25 C26 C27 C28 173.7(7) . . . . ?
C2 N2 C1 N1 1.8(9) . . . . ?
Cu2 N2 C1 N1 -175.5(5) . . . . ?
C4 N1 C1 N2 -1.8(9) . . . . ?
Cu1 N1 C1 N2 -179.8(5) . . . . ?
C5 C6 C7 C8 -4.1(10) . . . . ?
C5 C6 C7 C11 170.6(6) . . . . ?
O2 N4 C13 C16 44.4(7) . . . . ?
C11 N4 C13 C16 -141.4(6) . . . . ?
O2 N4 C13 C17 -75.3(7) . . . . ?
C11 N4 C13 C17 98.9(6) . . . . ?
O2 N4 C13 C12 166.3(5) . . . . ?
C11 N4 C13 C12 -19.4(6) . . . . ?
O1 N3 C11 N4 -176.2(6) . . . . ?
C12 N3 C11 N4 11.3(7) . . . . ?
O1 N3 C11 C7 8.1(10) . . . . ?
C12 N3 C11 C7 -164.4(5) . . . . ?
O2 N4 C11 N3 179.5(5) . . . . ?
C13 N4 C11 N3 5.9(7) . . . . ?
O2 N4 C11 C7 -4.6(9) . . . . ?
C13 N4 C11 C7 -178.2(5) . . . . ?
C8 C7 C11 N3 -156.5(6) . . . . ?
C6 C7 C11 N3 28.8(10) . . . . ?
C8 C7 C11 N4 28.4(9) . . . . ?
C6 C7 C11 N4 -146.3(6) . . . . ?
C10 C9 C8 C7 -6.0(10) . . . . ?
C18 C9 C8 C7 172.0(6) . . . . ?
C6 C7 C8 C9 7.1(10) . . . . ?
C11 C7 C8 C9 -167.7(6) . . . . ?
Gd1 O11 C43 C42 1.7(12) . . . . ?
Gd1 O11 C43 C44 -176.9(6) . . . . ?
O3 N5 C18 N6 177.1(5) . . . . ?
C19 N5 C18 N6 1.6(8) . . . . ?
O3 N5 C18 C9 -2.4(10) . . . . ?
C19 N5 C18 C9 -177.9(6) . . . . ?
O4 N6 C18 N5 -177.5(7) . . . . ?
C20 N6 C18 N5 12.9(8) . . . . ?
O4 N6 C18 C9 2.0(11) . . . . ?
C20 N6 C18 C9 -167.6(6) . . . . ?
C8 C9 C18 N5 -28.2(10) . . . . ?
C10 C9 C18 N5 149.8(7) . . . . ?
C8 C9 C18 N6 152.4(6) . . . . ?
C10 C9 C18 N6 -29.6(10) . . . . ?
Gd1 O12 C41 C42 2.6(13) . . . . ?
Gd1 O12 C41 C40 -174.0(6) . . . . ?
O3 N5 C19 C21 46.2(9) . . . . ?
C18 N5 C19 C21 -138.0(8) . . . . ?
O3 N5 C19 C20 170.1(5) . . . . ?
C18 N5 C19 C20 -14.0(8) . . . . ?
O3 N5 C19 C22 -73.7(8) . . . . ?
C18 N5 C19 C22 102.1(8) . . . . ?
O12 C41 C42 C43 1.8(13) . . . . ?
C40 C41 C42 C43 178.3(8) . . . . ?
O11 C43 C42 C41 -3.9(13) . . . . ?
C44 C43 C42 C41 174.7(8) . . . . ?
Gd1 O14 C46 C47 19.8(10) . . . . ?
Gd1 O14 C46 C45 -160.2(5) . . . . ?
O11 C43 C44 F23 67.6(13) . . . . ?
C42 C43 C44 F23 -111.1(11) . . . . ?
O11 C43 C44 F24 -165.6(9) . . . . ?
C42 C43 C44 F24 15.7(13) . . . . ?
O11 C43 C44 F22 -50.0(13) . . . . ?
C42 C43 C44 F22 131.3(11) . . . . ?
Cu2 O7 C31 C32 3.3(9) . . . . ?
Cu2 O7 C31 C30 -174.6(4) . . . . ?
F7 C30 C31 O7 -29.0(8) . . . . ?
F8 C30 C31 O7 -148.7(6) . . . . ?
F9 C30 C31 O7 90.1(7) . . . . ?
F7 C30 C31 C32 152.9(6) . . . . ?
F8 C30 C31 C32 33.3(9) . . . . ?
F9 C30 C31 C32 -87.9(7) . . . . ?
O5 C26 C25 F3 -49.1(9) . . . . ?
C27 C26 C25 F3 132.1(8) . . . . ?
O5 C26 C25 F2 -174.5(6) . . . . ?
C27 C26 C25 F2 6.7(9) . . . . ?
O5 C26 C25 F1 66.8(7) . . . . ?
C27 C26 C25 F1 -112.0(8) . . . . ?
O10 C36 C37 C38 1.8(13) . . . . ?
C35 C36 C37 C38 -177.0(8) . . . . ?
O4 N6 C20 C24 44.4(11) . . . . ?
C18 N6 C20 C24 -145.7(8) . . . . ?
O4 N6 C20 C23 -72.9(9) . . . . ?
C18 N6 C20 C23 97.0(8) . . . . ?
O4 N6 C20 C19 169.1(7) . . . . ?
C18 N6 C20 C19 -20.9(8) . . . . ?
C21 C19 C20 N6 138.1(8) . . . . ?
N5 C19 C20 N6 19.3(7) . . . . ?
C22 C19 C20 N6 -91.1(7) . . . . ?
C21 C19 C20 C24 -102.3(10) . . . . ?
N5 C19 C20 C24 138.9(8) . . . . ?
C22 C19 C20 C24 28.6(10) . . . . ?
C21 C19 C20 C23 25.4(11) . . . . ?
N5 C19 C20 C23 -93.3(7) . . . . ?
C22 C19 C20 C23 156.3(7) . . . . ?
O13 C48 C49 F30 -164.5(6) . . . . ?
C47 C48 C49 F30 17.5(9) . . . . ?
O13 C48 C49 F28 -45.4(9) . . . . ?
C47 C48 C49 F28 136.6(7) . . . . ?
O13 C48 C49 F29 74.0(8) . . . . ?
C47 C48 C49 F29 -104.0(8) . . . . ?
O10 C36 C35 F14 168.7(8) . . . . ?
C37 C36 C35 F14 -12.4(12) . . . . ?
O10 C36 C35 F15 44.4(9) . . . . ?
C37 C36 C35 F15 -136.7(7) . . . . ?
O10 C36 C35 F13 -70.5(8) . . . . ?
C37 C36 C35 F13 108.4(8) . . . . ?
O13 C48 C47 C46 -5.7(11) . . . . ?
C49 C48 C47 C46 172.0(6) . . . . ?
O14 C46 C47 C48 1.1(11) . . . . ?
C45 C46 C47 C48 -178.9(7) . . . . ?
O12 C41 C40 F21 -42.4(11) . . . . ?
C42 C41 C40 F21 140.6(9) . . . . ?
O12 C41 C40 F20 -162.9(8) . . . . ?
C42 C41 C40 F20 20.1(13) . . . . ?
O12 C41 C40 F19 75.1(10) . . . . ?
C42 C41 C40 F19 -101.9(10) . . . . ?
Gd1 O9 C38 C37 -17.9(13) . . . . ?
Gd1 O9 C38 C39 164.0(6) . . . . ?
C36 C37 C38 O9 -4.8(14) . . . . ?
C36 C37 C38 C39 173.3(8) . . . . ?
F16 C39 C38 O9 -177.0(9) . . . . ?
F17 C39 C38 O9 55.2(11) . . . . ?
F18 C39 C38 O9 -58.6(10) . . . . ?
F16 C39 C38 C37 4.7(14) . . . . ?
F17 C39 C38 C37 -123.2(9) . . . . ?
F18 C39 C38 C37 123.0(9) . . . . ?
O14 C46 C45 F25 34.1(12) . . . . ?
C47 C46 C45 F25 -145.9(10) . . . . ?
O14 C46 C45 F27 161.1(8) . . . . ?
C47 C46 C45 F27 -18.9(12) . . . . ?
O14 C46 C45 F26 -76.2(10) . . . . ?
C47 C46 C45 F26 103.8(9) . . . . ?
O1 N3 C12 C14 41.6(8) . . . . ?
C11 N3 C12 C14 -145.6(6) . . . . ?
O1 N3 C12 C15 -77.8(7) . . . . ?
C11 N3 C12 C15 95.0(6) . . . . ?
O1 N3 C12 C13 164.6(5) . . . . ?
C11 N3 C12 C13 -22.6(6) . . . . ?
N4 C13 C12 C14 141.9(6) . . . . ?
C16 C13 C12 C14 -100.4(7) . . . . ?
C17 C13 C12 C14 29.2(8) . . . . ?
N4 C13 C12 N3 23.1(5) . . . . ?
C16 C13 C12 N3 140.8(5) . . . . ?
C17 C13 C12 N3 -89.5(6) . . . . ?
N4 C13 C12 C15 -88.6(6) . . . . ?
C16 C13 C12 C15 29.1(7) . . . . ?
C17 C13 C12 C15 158.8(6) . . . . ?
Cu2 O8 C33 C32 -4.1(9) . . . . ?
Cu2 O8 C33 C34 172.5(4) . . . . ?
O8 C33 C32 C31 -3.9(11) . . . . ?
C34 C33 C32 C31 179.7(6) . . . . ?
O7 C31 C32 C33 4.4(10) . . . . ?
C30 C31 C32 C33 -177.8(6) . . . . ?
Cu1 O6 C28 C27 9.0(11) . . . . ?
Cu1 O6 C28 C29 -170.2(7) . . . . ?
C26 C27 C28 O6 -2.1(13) . . . . ?
C26 C27 C28 C29 177.1(8) . . . . ?
O8 C33 C34 F12 173.6(6) . . . . ?
C32 C33 C34 F12 -9.5(9) . . . . ?
O8 C33 C34 F10 52.2(8) . . . . ?
C32 C33 C34 F10 -130.9(7) . . . . ?
O8 C33 C34 F11 -66.1(8) . . . . ?
C32 C33 C34 F11 110.8(7) . . . . ?
O6 C28 C29 F6 52.2(14) . . . . ?
C27 C28 C29 F6 -127.1(12) . . . . ?
O6 C28 C29 F5 177.8(10) . . . . ?
C27 C28 C29 F5 -1.5(16) . . . . ?
O6 C28 C29 F4 -61.4(13) . . . . ?
C27 C28 C29 F4 119.4(10) . . . . ?

_refine_diff_density_max         1.454
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.163



####################################################################### 
# 
# 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 1943216'
loop_
_audit_author_name
_audit_author_address
'kang wang'
;Nankai University
China
;
_audit_update_record             
;
2019-07-27 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;
_audit_creation_date             2019-05-21
_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        Dy-Cu
_chemical_formula_moiety         'C49 H35 Cu Dy F30 N6 O14'
_chemical_formula_sum            'C49 H35 Cu Dy F30 N6 O14'
_chemical_formula_weight         1727.87
_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                   12.7276(9)
_cell_length_b                   16.6594(11)
_cell_length_c                   18.6223(19)
_cell_angle_alpha                65.678(9)
_cell_angle_beta                 74.451(7)
_cell_angle_gamma                68.870(6)
_cell_volume                     3322.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4782
_cell_measurement_temperature    113
_cell_measurement_theta_max      22.4850
_cell_measurement_theta_min      3.3060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22059
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.901
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_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                6527
_reflns_number_total             11431
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         4.537
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         11431
_refine_ls_number_restraints     823
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.1032
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1484P)²+17.7032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.3063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H15A-H16C
 2.35 with sigma of 0.01
3. Rigid bond restraints
 F22, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 F23, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C15, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 F28, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C49, F30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F12, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C2 \\sim C44 \\sim C3 \\sim C4 \\sim C6 \\sim C28 \\sim C5 \\sim C9 \\sim C10
\\sim C46 \\sim C1 \\sim C38 \\sim C7 \\sim C8 \\sim C36 \\sim C45 \\sim C43
\\sim C18 \\sim C19 \\sim C12 \\sim C35 \\sim C11 \\sim C37 \\sim C39 \\sim C48
\\sim C42 \\sim C26 \\sim C29 \\sim C47 \\sim C49 \\sim C40 \\sim C23 \\sim C27
\\sim C41 \\sim C24 \\sim C15 \\sim C22 \\sim C25 \\sim C20 \\sim C14 \\sim C21
\\sim C17 \\sim C13 \\sim C16 \\sim C34 \\sim C31 \\sim C30 \\sim C32 \\sim
C33: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C17 \\sim C13 \\sim C16: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C1(H1), C8(H8), C37(H37), C42(H42),
 C47(H47), C27(H27), C32(H32)
5.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C16(H16A,
 H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_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 0.30405(5) 0.88117(5) 0.33520(4) 0.0664(3) Uani 1 1 d . . . . .
Cu2 Cu 1.0000 0.5000 0.0000 0.0407(5) Uani 1 2 d S T P . .
Cu1 Cu 0.5000 0.5000 0.0000 0.0455(5) Uani 1 2 d S T P . .
F22 F 0.3976(10) 0.8373(11) 0.5877(7) 0.130(4) Uani 1 1 d . U . . .
F23 F 0.3653(17) 0.7111(19) 0.6549(8) 0.237(12) Uani 1 1 d . U . . .
F24 F 0.5074(11) 0.7146(15) 0.5705(10) 0.210(10) Uani 1 1 d . . . . .
F26 F -0.1048(7) 0.9442(7) 0.4297(6) 0.091(3) Uani 1 1 d . . . . .
F16 F 0.1364(7) 0.7449(7) 0.2268(6) 0.093(3) Uani 1 1 d . . . . .
F4 F 0.8321(7) 0.2708(7) 0.0575(7) 0.112(4) Uani 1 1 d . . . . .
F18 F 0.2776(7) 0.7402(8) 0.1372(6) 0.100(3) Uani 1 1 d . . . . .
F27 F -0.1176(7) 1.0568(8) 0.3230(7) 0.103(3) Uani 1 1 d . . . . .
F5 F 0.7529(8) 0.1770(6) 0.1580(6) 0.105(3) Uani 1 1 d . . . . .
F25 F -0.1429(7) 1.0791(7) 0.4318(7) 0.104(3) Uani 1 1 d . . . . .
F2 F 0.4131(8) 0.2977(6) 0.2980(6) 0.091(3) Uani 1 1 d . . . . .
F3 F 0.2777(9) 0.4001(9) 0.2367(7) 0.150(6) Uani 1 1 d . . . . .
F14 F 0.6666(8) 0.6128(8) 0.3327(7) 0.121(4) Uani 1 1 d . . . . .
F15 F 0.5706(11) 0.5163(8) 0.3709(10) 0.158(6) Uani 1 1 d . . . . .
F6 F 0.7353(11) 0.2035(7) 0.0387(8) 0.140(5) Uani 1 1 d . . . . .
F13 F 0.5656(10) 0.5793(10) 0.4475(7) 0.140(5) Uani 1 1 d . . . . .
F21 F 0.1883(15) 0.5900(11) 0.4655(9) 0.165(6) Uani 1 1 d . . . . .
F1 F 0.3925(16) 0.4371(8) 0.2736(7) 0.163(7) Uani 1 1 d . . . . .
F10 F 0.9370(13) 0.3061(9) 0.3028(6) 0.134(5) Uani 1 1 d . . . . .
F29 F 0.3097(12) 1.1276(10) 0.4112(10) 0.150(5) Uani 1 1 d . . . . .
F17 F 0.2647(14) 0.6187(8) 0.2354(11) 0.174(8) Uani 1 1 d . . . . .
F19 F 0.0462(12) 0.6808(9) 0.5011(12) 0.192(8) Uani 1 1 d . . . . .
F30 F 0.1395(14) 1.2090(10) 0.4120(13) 0.184(8) Uani 1 1 d . U . . .
F28 F 0.249(2) 1.2089(12) 0.3041(10) 0.207(9) Uani 1 1 d . U . . .
F20 F 0.1612(15) 0.5841(10) 0.5799(9) 0.159(5) Uani 1 1 d . . . . .
O6 O 0.6206(6) 0.3835(5) 0.0210(5) 0.047(2) Uani 1 1 d . . . . .
O9 O 0.2818(7) 0.8119(5) 0.2540(5) 0.051(2) Uani 1 1 d . . . . .
O14 O 0.1089(6) 0.9460(6) 0.3595(6) 0.062(2) Uani 1 1 d . . . . .
O13 O 0.2742(8) 1.0208(7) 0.3517(6) 0.072(3) Uani 1 1 d . . . . .
O8 O 0.9776(6) 0.3953(5) 0.0982(5) 0.050(2) Uani 1 1 d . . . . .
O5 O 0.4264(6) 0.4654(5) 0.1104(6) 0.054(2) Uani 1 1 d . . . . .
O3 O 0.2835(7) 0.9942(6) 0.2057(6) 0.061(2) Uani 1 1 d . . . . .
O10 O 0.4563(7) 0.7465(7) 0.3442(6) 0.069(3) Uani 1 1 d . . . . .
O12 O 0.2180(7) 0.7637(7) 0.4156(6) 0.068(3) Uani 1 1 d . . . . .
O11 O 0.3433(8) 0.8378(9) 0.4611(8) 0.087(4) Uani 1 1 d . . . . .
O1 O 0.8327(9) 0.7581(10) 0.2195(8) 0.106(4) Uani 1 1 d . . . . .
O2 O 0.4790(7) 0.9218(8) 0.2993(8) 0.090(4) Uani 1 1 d . . . . .
O4 O 0.3351(9) 0.9663(7) -0.0389(7) 0.083(3) Uani 1 1 d . . . . .
N2 N 0.7983(6) 0.5696(6) 0.0260(6) 0.045(2) Uani 1 1 d . . . . .
N1 N 0.6114(7) 0.5638(6) 0.0313(7) 0.047(2) Uani 1 1 d . . . . .
N5 N 0.2654(9) 1.0013(6) 0.1384(7) 0.056(3) Uani 1 1 d . . . . .
N6 N 0.2903(10) 0.9867(8) 0.0237(8) 0.074(3) Uani 1 1 d . . . . .
N4 N 0.5846(10) 0.8846(11) 0.2916(10) 0.095(5) Uani 1 1 d . . . . .
N3 N 0.7530(9) 0.8039(11) 0.2538(9) 0.089(4) Uani 1 1 d . . . . .
C2 C 0.7544(9) 0.6371(8) 0.0543(8) 0.0497(19) Uani 1 1 d . U . . .
H2 H 0.8033 0.6616 0.0626 0.060 Uiso 1 1 calc R . . . .
C44 C 0.3928(16) 0.7561(16) 0.5900(13) 0.103(4) Uani 1 1 d . U . . .
C3 C 0.6373(9) 0.6732(9) 0.0723(8) 0.051(2) Uani 1 1 d . U . . .
C4 C 0.5698(9) 0.6332(8) 0.0593(8) 0.051(2) Uani 1 1 d . U . . .
H4 H 0.4913 0.6555 0.0706 0.061 Uiso 1 1 calc R . . . .
C6 C 0.6410(10) 0.7601(9) 0.1532(8) 0.058(2) Uani 1 1 d . U . . .
H6 H 0.7066 0.7143 0.1703 0.070 Uiso 1 1 calc R . . . .
C28 C 0.6309(10) 0.3220(9) 0.0883(10) 0.057(2) Uani 1 1 d . U . . .
C5 C 0.5890(9) 0.7542(9) 0.1017(8) 0.0544(19) Uani 1 1 d . U . . .
C9 C 0.4496(10) 0.8976(9) 0.1021(9) 0.061(2) Uani 1 1 d . U . . .
C10 C 0.4938(9) 0.8202(9) 0.0757(8) 0.0554(19) Uani 1 1 d . U . . .
H10 H 0.4572 0.8157 0.0411 0.066 Uiso 1 1 calc R . . . .
C46 C 0.0461(11) 1.0148(10) 0.3788(9) 0.066(3) Uani 1 1 d . U . . .
C1 C 0.7261(8) 0.5334(8) 0.0174(8) 0.051(2) Uani 1 1 d . U . . .
H1 H 0.7573 0.4833 0.0005 0.062 Uiso 1 1 calc R . . . .
C38 C 0.3111(11) 0.7276(10) 0.2608(9) 0.061(2) Uani 1 1 d . U . . .
C7 C 0.5989(10) 0.8328(10) 0.1810(9) 0.063(2) Uani 1 1 d . U . . .
C8 C 0.5034(10) 0.9040(9) 0.1512(9) 0.061(2) Uani 1 1 d . U . . .
H8 H 0.4775 0.9558 0.1657 0.073 Uiso 1 1 calc R . . . .
C36 C 0.4645(11) 0.6722(11) 0.3372(9) 0.067(2) Uani 1 1 d . U . . .
C45 C -0.0811(12) 1.0245(11) 0.3917(10) 0.070(3) Uani 1 1 d . U . . .
C43 C 0.3308(15) 0.7713(15) 0.5221(12) 0.086(4) Uani 1 1 d . U . . .
C18 C 0.3404(11) 0.9611(10) 0.0863(10) 0.063(2) Uani 1 1 d . U . . .
C19 C 0.1613(11) 1.0653(10) 0.1048(10) 0.075(3) Uani 1 1 d . U . . .
C12 C 0.7708(14) 0.8258(13) 0.3193(11) 0.085(3) Uani 1 1 d . U . . .
C35 C 0.5651(13) 0.5926(12) 0.3722(11) 0.076(3) Uani 1 1 d . U . . .
C11 C 0.6452(12) 0.8407(11) 0.2404(10) 0.070(2) Uani 1 1 d . U . . .
C37 C 0.3966(11) 0.6572(11) 0.2986(9) 0.070(3) Uani 1 1 d . U . . .
H37 H 0.4100 0.5985 0.2987 0.083 Uiso 1 1 calc R . . . .
C39 C 0.2473(12) 0.7074(10) 0.2179(10) 0.068(3) Uani 1 1 d . U . . .
C48 C 0.1914(13) 1.0787(11) 0.3713(9) 0.069(3) Uani 1 1 d . U . . .
C42 C 0.2770(14) 0.7118(13) 0.5412(11) 0.092(4) Uani 1 1 d . U . . .
H42 H 0.2759 0.6679 0.5921 0.110 Uiso 1 1 calc R . . . .
C26 C 0.4619(10) 0.3927(9) 0.1620(9) 0.059(3) Uani 1 1 d . U . . .
C29 C 0.7390(12) 0.2401(10) 0.0854(11) 0.071(3) Uani 1 1 d . U . . .
C47 C 0.0788(13) 1.0774(11) 0.3886(9) 0.071(3) Uani 1 1 d . U . . .
H47 H 0.0240 1.1215 0.4076 0.085 Uiso 1 1 calc R . . . .
C49 C 0.2237(15) 1.1595(12) 0.3772(12) 0.081(3) Uani 1 1 d . U . . .
C40 C 0.1512(15) 0.6466(13) 0.5074(11) 0.089(4) Uani 1 1 d . U . . .
C23 C 0.1284(14) 1.1069(11) -0.0405(11) 0.093(4) Uani 1 1 d . U . . .
H23A H 0.1930 1.1264 -0.0739 0.139 Uiso 1 1 calc GR . . . .
H23B H 0.0709 1.1583 -0.0296 0.139 Uiso 1 1 calc GR . . . .
H23C H 0.0984 1.0829 -0.0670 0.139 Uiso 1 1 calc GR . . . .
C27 C 0.5592(11) 0.3184(9) 0.1579(10) 0.066(3) Uani 1 1 d . U . . .
H27 H 0.5745 0.2664 0.2032 0.079 Uiso 1 1 calc R . . . .
C41 C 0.2193(14) 0.7119(13) 0.4857(11) 0.085(3) Uani 1 1 d . U . . .
C24 C 0.1052(13) 0.9555(11) 0.0654(10) 0.084(4) Uani 1 1 d . U . . .
H24A H 0.1267 0.9272 0.0259 0.126 Uiso 1 1 calc GR . . . .
H24B H 0.0242 0.9823 0.0718 0.126 Uiso 1 1 calc GR . . . .
H24C H 0.1275 0.9099 0.1152 0.126 Uiso 1 1 calc GR . . . .
C15 C 0.7643(17) 0.7364(15) 0.3873(12) 0.109(4) Uani 1 1 d . U . . .
H15A H 0.7726 0.7396 0.4357 0.163 Uiso 1 1 calc DGR . . . .
H15B H 0.8241 0.6864 0.3759 0.163 Uiso 1 1 calc GR . . . .
H15C H 0.6920 0.7269 0.3932 0.163 Uiso 1 1 calc GR . . . .
C22 C 0.0551(12) 1.0594(11) 0.1690(10) 0.087(4) Uani 1 1 d . U . . .
H22A H 0.0546 0.9964 0.1955 0.130 Uiso 1 1 calc GR . . . .
H22B H -0.0124 1.0946 0.1442 0.130 Uiso 1 1 calc GR . . . .
H22C H 0.0574 1.0836 0.2071 0.130 Uiso 1 1 calc GR . . . .
C25 C 0.3866(12) 0.3800(11) 0.2471(11) 0.074(3) Uani 1 1 d . U . . .
C20 C 0.1651(12) 1.0313(11) 0.0386(10) 0.077(3) Uani 1 1 d . U . . .
C14 C 0.8822(16) 0.8370(15) 0.3114(13) 0.109(4) Uani 1 1 d . U . . .
H14A H 0.9402 0.7885 0.2965 0.164 Uiso 1 1 calc GR . . . .
H14B H 0.8931 0.8349 0.3613 0.164 Uiso 1 1 calc GR . . . .
H14C H 0.8865 0.8952 0.2712 0.164 Uiso 1 1 calc GR . . . .
C21 C 0.1798(13) 1.1624(10) 0.0744(11) 0.088(4) Uani 1 1 d . U . . .
H21A H 0.1630 1.1832 0.1183 0.132 Uiso 1 1 calc GR . . . .
H21B H 0.1302 1.2048 0.0356 0.132 Uiso 1 1 calc GR . . . .
H21C H 0.2574 1.1589 0.0506 0.132 Uiso 1 1 calc GR . . . .
C17 C 0.6728(18) 1.0025(15) 0.2725(13) 0.115(5) Uani 1 1 d . U . . .
H17A H 0.7357 1.0137 0.2823 0.172 Uiso 1 1 calc GR . . . .
H17B H 0.6040 1.0486 0.2809 0.172 Uiso 1 1 calc GR . . . .
H17C H 0.6855 1.0050 0.2185 0.172 Uiso 1 1 calc GR . . . .
C13 C 0.6616(15) 0.9009(14) 0.3333(12) 0.094(3) Uani 1 1 d . U . . .
C16 C 0.6072(18) 0.9133(16) 0.4019(13) 0.114(5) Uani 1 1 d . U . . .
H16A H 0.5325 0.9550 0.3941 0.171 Uiso 1 1 calc GR . . . .
H16B H 0.6491 0.9383 0.4190 0.171 Uiso 1 1 calc GR . . . .
H16C H 0.6008 0.8554 0.4417 0.171 Uiso 1 1 calc DGR . . . .
F11 F 0.9711(16) 0.2438(11) 0.2219(9) 0.165(5) Uani 1 1 d . U . . .
F12 F 0.830(2) 0.3201(17) 0.2159(14) 0.235(9) Uani 1 1 d . U . . .
C34 C 0.9278(17) 0.3187(13) 0.2302(12) 0.096(4) Uani 1 1 d . U . . .
O7 O 1.0296(6) 0.5613(6) 0.0580(5) 0.049(2) Uani 1 1 d . . . . .
F8 F 1.0091(7) 0.6833(6) 0.1232(6) 0.083(3) Uani 1 1 d . . . . .
F7 F 1.1745(6) 0.5890(7) 0.1277(7) 0.094(3) Uani 1 1 d . . . . .
F9 F 1.0502(8) 0.5737(7) 0.2332(6) 0.086(3) Uani 1 1 d . . . . .
C31 C 1.0255(10) 0.5325(10) 0.1311(9) 0.057(2) Uani 1 1 d . U . . .
C30 C 1.0640(11) 0.5972(10) 0.1551(9) 0.063(3) Uani 1 1 d . U . . .
C32 C 0.9939(12) 0.4602(10) 0.1847(9) 0.067(3) Uani 1 1 d . U . . .
H32 H 0.9847 0.4515 0.2384 0.080 Uiso 1 1 calc R . . . .
C33 C 0.9741(13) 0.3970(10) 0.1633(10) 0.073(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
Dy1 O9 2.367(8) . ?
Dy1 O14 2.326(8) . ?
Dy1 O13 2.354(9) . ?
Dy1 O3 2.381(10) . ?
Dy1 O10 2.355(9) . ?
Dy1 O12 2.350(11) . ?
Dy1 O11 2.289(12) . ?
Dy1 O2 2.404(9) . ?
Cu2 O8 1.980(9) 2_765 ?
Cu2 O8 1.980(9) . ?
Cu2 N2 2.412(8) . ?
Cu2 N2 2.412(8) 2_765 ?
Cu2 O7 1.939(8) 2_765 ?
Cu2 O7 1.939(8) . ?
Cu1 O6 1.956(7) 2_665 ?
Cu1 O6 1.956(7) . ?
Cu1 O5 1.954(9) 2_665 ?
Cu1 O5 1.954(9) . ?
Cu1 N1 2.350(9) . ?
Cu1 N1 2.350(9) 2_665 ?
F22 C44 1.36(3) . ?
F23 C44 1.17(2) . ?
F24 C44 1.39(2) . ?
F26 C45 1.332(18) . ?
F16 C39 1.317(16) . ?
F4 C29 1.350(18) . ?
F18 C39 1.368(18) . ?
F27 C45 1.309(18) . ?
F5 C29 1.337(18) . ?
F25 C45 1.317(17) . ?
F2 C25 1.288(17) . ?
F3 C25 1.351(19) . ?
F14 C35 1.387(19) . ?
F15 C35 1.26(2) . ?
F6 C29 1.270(19) . ?
F13 C35 1.33(2) . ?
F21 C40 1.35(2) . ?
F1 C25 1.27(2) . ?
F10 C34 1.31(2) . ?
F29 C49 1.25(2) . ?
F17 C39 1.322(17) . ?
F19 C40 1.27(2) . ?
F30 C49 1.30(2) . ?
F28 C49 1.29(2) . ?
F20 C40 1.33(2) . ?
O6 C28 1.253(16) . ?
O9 C38 1.275(15) . ?
O14 C46 1.267(15) . ?
O13 C48 1.234(16) . ?
O8 C33 1.211(17) . ?
O5 C26 1.215(15) . ?
O3 N5 1.285(14) . ?
O10 C36 1.263(17) . ?
O12 C41 1.235(19) . ?
O11 C43 1.24(2) . ?
O1 N3 1.231(15) . ?
O2 N4 1.257(14) . ?
O4 N6 1.275(15) . ?
N2 C2 1.316(14) . ?
N2 C1 1.338(13) . ?
N1 C4 1.341(14) . ?
N1 C1 1.351(13) . ?
N5 C18 1.371(16) . ?
N5 C19 1.469(18) . ?
N6 C18 1.318(19) . ?
N6 C20 1.500(18) . ?
N4 C11 1.348(18) . ?
N4 C13 1.55(2) . ?
N3 C12 1.50(2) . ?
N3 C11 1.332(18) . ?
C2 C3 1.396(14) . ?
C44 C43 1.55(3) . ?
C3 C4 1.378(16) . ?
C3 C5 1.526(16) . ?
C6 C5 1.353(18) . ?
C6 C7 1.386(17) . ?
C28 C29 1.557(17) . ?
C28 C27 1.36(2) . ?
C5 C10 1.352(17) . ?
C9 C10 1.439(17) . ?
C9 C8 1.335(19) . ?
C9 C18 1.429(18) . ?
C46 C45 1.53(2) . ?
C46 C47 1.34(2) . ?
C38 C37 1.366(19) . ?
C38 C39 1.48(2) . ?
C7 C8 1.404(18) . ?
C7 C11 1.45(2) . ?
C36 C35 1.53(2) . ?
C36 C37 1.40(2) . ?
C43 C42 1.28(3) . ?
C19 C22 1.55(2) . ?
C19 C20 1.54(2) . ?
C19 C21 1.56(2) . ?
C12 C15 1.52(3) . ?
C12 C14 1.46(2) . ?
C12 C13 1.54(2) . ?
C48 C47 1.39(2) . ?
C48 C49 1.59(2) . ?
C42 C41 1.42(3) . ?
C26 C27 1.411(17) . ?
C26 C25 1.59(2) . ?
C40 C41 1.49(3) . ?
C23 C20 1.55(2) . ?
C24 C20 1.55(2) . ?
C17 C13 1.64(3) . ?
C13 C16 1.34(2) . ?
F11 F12 1.79(3) . ?
F11 C34 1.23(2) . ?
F12 C34 1.33(3) . ?
C34 C33 1.56(3) . ?
O7 C31 1.235(16) . ?
F8 C30 1.303(15) . ?
F7 C30 1.339(16) . ?
F9 C30 1.320(17) . ?
C31 C30 1.580(19) . ?
C31 C32 1.32(2) . ?
C32 C33 1.39(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
O9 Dy1 O3 72.2(3) . . ?
O9 Dy1 O2 114.4(3) . . ?
O14 Dy1 O9 92.3(3) . . ?
O14 Dy1 O13 72.1(3) . . ?
O14 Dy1 O3 83.2(3) . . ?
O14 Dy1 O10 147.5(3) . . ?
O14 Dy1 O12 71.0(3) . . ?
O14 Dy1 O2 140.3(3) . . ?
O13 Dy1 O9 145.4(3) . . ?
O13 Dy1 O3 75.4(3) . . ?
O13 Dy1 O10 135.5(3) . . ?
O13 Dy1 O2 69.4(3) . . ?
O3 Dy1 O2 78.2(4) . . ?
O10 Dy1 O9 71.9(3) . . ?
O10 Dy1 O3 116.6(3) . . ?
O10 Dy1 O2 71.7(4) . . ?
O12 Dy1 O9 71.1(3) . . ?
O12 Dy1 O13 127.7(3) . . ?
O12 Dy1 O3 133.6(3) . . ?
O12 Dy1 O10 77.0(3) . . ?
O12 Dy1 O2 143.7(4) . . ?
O11 Dy1 O9 138.1(4) . . ?
O11 Dy1 O14 97.7(3) . . ?
O11 Dy1 O13 75.8(4) . . ?
O11 Dy1 O3 149.3(4) . . ?
O11 Dy1 O10 78.2(3) . . ?
O11 Dy1 O12 74.0(4) . . ?
O11 Dy1 O2 82.1(4) . . ?
O8 Cu2 O8 180.0 2_765 . ?
O8 Cu2 N2 86.2(3) . . ?
O8 Cu2 N2 93.8(3) . 2_765 ?
O8 Cu2 N2 93.8(3) 2_765 . ?
O8 Cu2 N2 86.2(3) 2_765 2_765 ?
N2 Cu2 N2 180.0 . 2_765 ?
O7 Cu2 O8 92.4(4) . . ?
O7 Cu2 O8 92.4(4) 2_765 2_765 ?
O7 Cu2 O8 87.6(4) . 2_765 ?
O7 Cu2 O8 87.6(4) 2_765 . ?
O7 Cu2 N2 89.7(3) . 2_765 ?
O7 Cu2 N2 90.3(3) . . ?
O7 Cu2 N2 90.3(3) 2_765 2_765 ?
O7 Cu2 N2 89.7(3) 2_765 . ?
O7 Cu2 O7 180.0 2_765 . ?
O6 Cu1 O6 180.0(4) . 2_665 ?
O6 Cu1 N1 89.6(3) . . ?
O6 Cu1 N1 90.4(3) 2_665 . ?
O6 Cu1 N1 90.4(3) . 2_665 ?
O6 Cu1 N1 89.6(3) 2_665 2_665 ?
O5 Cu1 O6 92.5(3) . . ?
O5 Cu1 O6 87.5(3) . 2_665 ?
O5 Cu1 O6 92.5(3) 2_665 2_665 ?
O5 Cu1 O6 87.5(3) 2_665 . ?
O5 Cu1 O5 180.0 . 2_665 ?
O5 Cu1 N1 90.0(4) 2_665 2_665 ?
O5 Cu1 N1 90.0(4) 2_665 . ?
O5 Cu1 N1 90.0(4) . 2_665 ?
O5 Cu1 N1 90.0(4) . . ?
N1 Cu1 N1 180.0 . 2_665 ?
C28 O6 Cu1 124.4(8) . . ?
C38 O9 Dy1 130.6(9) . . ?
C46 O14 Dy1 135.1(9) . . ?
C48 O13 Dy1 135.9(9) . . ?
C33 O8 Cu2 121.2(10) . . ?
C26 O5 Cu1 123.8(8) . . ?
N5 O3 Dy1 138.3(7) . . ?
C36 O10 Dy1 131.8(9) . . ?
C41 O12 Dy1 133.4(12) . . ?
C43 O11 Dy1 131.2(13) . . ?
N4 O2 Dy1 139.7(11) . . ?
C2 N2 Cu2 123.6(7) . . ?
C2 N2 C1 117.4(9) . . ?
C1 N2 Cu2 118.7(7) . . ?
C4 N1 Cu1 124.7(6) . . ?
C4 N1 C1 115.5(9) . . ?
C1 N1 Cu1 119.7(7) . . ?
O3 N5 C18 126.6(11) . . ?
O3 N5 C19 121.0(10) . . ?
C18 N5 C19 112.0(12) . . ?
O4 N6 C18 126.2(12) . . ?
O4 N6 C20 121.2(13) . . ?
C18 N6 C20 111.9(12) . . ?
O2 N4 C11 126.7(13) . . ?
O2 N4 C13 120.1(12) . . ?
C11 N4 C13 112.4(12) . . ?
O1 N3 C12 120.7(12) . . ?
O1 N3 C11 128.2(14) . . ?
C11 N3 C12 111.1(12) . . ?
N2 C2 C3 122.5(10) . . ?
F22 C44 F24 100.7(19) . . ?
F22 C44 C43 110.8(17) . . ?
F23 C44 F22 111(2) . . ?
F23 C44 F24 107(2) . . ?
F23 C44 C43 119(2) . . ?
F24 C44 C43 107.0(16) . . ?
C2 C3 C5 121.2(10) . . ?
C4 C3 C2 115.8(10) . . ?
C4 C3 C5 123.0(9) . . ?
N1 C4 C3 123.4(9) . . ?
C5 C6 C7 121.6(12) . . ?
O6 C28 C29 111.6(13) . . ?
O6 C28 C27 128.4(11) . . ?
C27 C28 C29 120.0(14) . . ?
C6 C5 C3 120.4(11) . . ?
C6 C5 C10 120.2(11) . . ?
C10 C5 C3 119.4(11) . . ?
C8 C9 C10 119.9(12) . . ?
C8 C9 C18 118.5(12) . . ?
C18 C9 C10 121.0(12) . . ?
C5 C10 C9 119.3(12) . . ?
O14 C46 C45 113.7(12) . . ?
O14 C46 C47 127.7(13) . . ?
C47 C46 C45 118.6(13) . . ?
N2 C1 N1 125.3(10) . . ?
O9 C38 C37 128.0(13) . . ?
O9 C38 C39 114.2(12) . . ?
C37 C38 C39 117.7(13) . . ?
C6 C7 C8 118.5(13) . . ?
C6 C7 C11 124.8(13) . . ?
C8 C7 C11 116.7(12) . . ?
C9 C8 C7 120.2(12) . . ?
O10 C36 C35 113.9(14) . . ?
O10 C36 C37 127.6(14) . . ?
C37 C36 C35 118.4(14) . . ?
F26 C45 C46 112.9(13) . . ?
F27 C45 F26 104.7(13) . . ?
F27 C45 F25 108.4(13) . . ?
F27 C45 C46 110.0(13) . . ?
F25 C45 F26 107.5(13) . . ?
F25 C45 C46 113.0(13) . . ?
O11 C43 C44 114(2) . . ?
O11 C43 C42 133(2) . . ?
C42 C43 C44 113(2) . . ?
N5 C18 C9 124.3(14) . . ?
N6 C18 N5 107.9(11) . . ?
N6 C18 C9 127.6(13) . . ?
N5 C19 C22 111.1(13) . . ?
N5 C19 C20 100.9(10) . . ?
N5 C19 C21 104.7(13) . . ?
C22 C19 C21 110.5(12) . . ?
C20 C19 C22 114.2(14) . . ?
C20 C19 C21 114.6(14) . . ?
N3 C12 C15 98.7(15) . . ?
N3 C12 C13 105.3(13) . . ?
C15 C12 C13 107.2(15) . . ?
C14 C12 N3 115.4(15) . . ?
C14 C12 C15 107.8(16) . . ?
C14 C12 C13 120.1(16) . . ?
F14 C35 C36 110.3(14) . . ?
F15 C35 F14 108.1(14) . . ?
F15 C35 F13 106.2(16) . . ?
F15 C35 C36 115.1(15) . . ?
F13 C35 F14 104.3(14) . . ?
F13 C35 C36 112.3(14) . . ?
N4 C11 C7 125.0(12) . . ?
N3 C11 N4 109.6(13) . . ?
N3 C11 C7 125.4(13) . . ?
C38 C37 C36 120.9(14) . . ?
F16 C39 F18 103.0(12) . . ?
F16 C39 C38 115.3(12) . . ?
F18 C39 C38 112.5(12) . . ?
F17 C39 F16 107.1(13) . . ?
F17 C39 F18 104.1(15) . . ?
F17 C39 C38 113.8(13) . . ?
O13 C48 C47 126.1(14) . . ?
O13 C48 C49 113.7(13) . . ?
C47 C48 C49 120.2(14) . . ?
C43 C42 C41 121(2) . . ?
O5 C26 C27 129.9(15) . . ?
O5 C26 C25 114.5(11) . . ?
C27 C26 C25 115.6(13) . . ?
F4 C29 C28 109.5(12) . . ?
F5 C29 F4 107.2(12) . . ?
F5 C29 C28 111.3(13) . . ?
F6 C29 F4 107.3(15) . . ?
F6 C29 F5 110.2(13) . . ?
F6 C29 C28 111.2(12) . . ?
C46 C47 C48 122.5(14) . . ?
F29 C49 F30 111.4(18) . . ?
F29 C49 F28 108.6(19) . . ?
F29 C49 C48 110.2(15) . . ?
F30 C49 C48 112.1(15) . . ?
F28 C49 F30 109.8(19) . . ?
F28 C49 C48 104.5(15) . . ?
F21 C40 C41 114.7(15) . . ?
F19 C40 F21 103(2) . . ?
F19 C40 F20 107.9(17) . . ?
F19 C40 C41 117.3(17) . . ?
F20 C40 F21 99.0(16) . . ?
F20 C40 C41 112.7(18) . . ?
C28 C27 C26 120.8(14) . . ?
O12 C41 C42 126(2) . . ?
O12 C41 C40 111.8(17) . . ?
C42 C41 C40 122.2(19) . . ?
F2 C25 F3 107.2(14) . . ?
F2 C25 C26 114.2(12) . . ?
F3 C25 C26 107.3(13) . . ?
F1 C25 F2 110.6(16) . . ?
F1 C25 F3 108.4(15) . . ?
F1 C25 C26 108.9(14) . . ?
N6 C20 C19 100.2(12) . . ?
N6 C20 C23 107.9(12) . . ?
N6 C20 C24 107.0(12) . . ?
C19 C20 C23 115.8(14) . . ?
C19 C20 C24 114.3(14) . . ?
C23 C20 C24 110.6(15) . . ?
N4 C13 C17 100.9(15) . . ?
C12 C13 N4 97.3(13) . . ?
C12 C13 C17 110.2(15) . . ?
C16 C13 N4 111.8(16) . . ?
C16 C13 C12 128.7(19) . . ?
C16 C13 C17 104.7(18) . . ?
C34 F11 F12 48.1(14) . . ?
C34 F12 F11 43.2(12) . . ?
F10 C34 F12 118.6(19) . . ?
F10 C34 C33 115.3(19) . . ?
F11 C34 F10 106.7(17) . . ?
F11 C34 F12 89(2) . . ?
F11 C34 C33 113.7(17) . . ?
F12 C34 C33 110.8(18) . . ?
C31 O7 Cu2 124.5(9) . . ?
O7 C31 C30 109.4(13) . . ?
O7 C31 C32 128.5(13) . . ?
C32 C31 C30 122.1(14) . . ?
F8 C30 F7 107.0(13) . . ?
F8 C30 F9 109.9(12) . . ?
F8 C30 C31 111.6(11) . . ?
F7 C30 C31 108.9(11) . . ?
F9 C30 F7 108.2(11) . . ?
F9 C30 C31 111.0(13) . . ?
C31 C32 C33 122.0(15) . . ?
O8 C33 C34 110.9(15) . . ?
O8 C33 C32 130.6(16) . . ?
C32 C33 C34 118.2(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O9 C38 C37 -26(2) . . . . ?
Dy1 O9 C38 C39 158.2(9) . . . . ?
Dy1 O14 C46 C45 -177.0(10) . . . . ?
Dy1 O14 C46 C47 3(3) . . . . ?
Dy1 O13 C48 C47 -3(3) . . . . ?
Dy1 O13 C48 C49 176.6(10) . . . . ?
Dy1 O3 N5 C18 -71.6(16) . . . . ?
Dy1 O3 N5 C19 115.9(12) . . . . ?
Dy1 O10 C36 C35 -162.1(10) . . . . ?
Dy1 O10 C36 C37 21(2) . . . . ?
Dy1 O12 C41 C42 2(2) . . . . ?
Dy1 O12 C41 C40 -178.5(9) . . . . ?
Dy1 O11 C43 C44 167.3(10) . . . . ?
Dy1 O11 C43 C42 -13(3) . . . . ?
Dy1 O2 N4 C11 62(3) . . . . ?
Dy1 O2 N4 C13 -128.7(15) . . . . ?
Cu2 O8 C33 C34 166.5(9) . . . . ?
Cu2 O8 C33 C32 -7(2) . . . . ?
Cu2 N2 C2 C3 -176.9(10) . . . . ?
Cu2 N2 C1 N1 178.6(10) . . . . ?
Cu2 O7 C31 C30 175.6(7) . . . . ?
Cu2 O7 C31 C32 -4.9(19) . . . . ?
Cu1 O6 C28 C29 -177.2(8) . . . . ?
Cu1 O6 C28 C27 5.8(19) . . . . ?
Cu1 O5 C26 C27 0.6(19) . . . . ?
Cu1 O5 C26 C25 -179.4(9) . . . . ?
Cu1 N1 C4 C3 -175.6(10) . . . . ?
Cu1 N1 C1 N2 173.7(10) . . . . ?
F22 C44 C43 O11 31(2) . . . . ?
F22 C44 C43 C42 -148.8(16) . . . . ?
F23 C44 C43 O11 162(2) . . . . ?
F23 C44 C43 C42 -18(3) . . . . ?
F24 C44 C43 O11 -78(2) . . . . ?
F24 C44 C43 C42 102(2) . . . . ?
F21 C40 C41 O12 61(2) . . . . ?
F21 C40 C41 C42 -118.8(19) . . . . ?
F10 C34 C33 O8 170.0(14) . . . . ?
F10 C34 C33 C32 -16(2) . . . . ?
F19 C40 C41 O12 -61(2) . . . . ?
F19 C40 C41 C42 119(2) . . . . ?
F20 C40 C41 O12 173.4(14) . . . . ?
F20 C40 C41 C42 -7(2) . . . . ?
O6 C28 C29 F4 58.4(17) . . . . ?
O6 C28 C29 F5 176.7(12) . . . . ?
O6 C28 C29 F6 -60.0(17) . . . . ?
O6 C28 C27 C26 -4(2) . . . . ?
O9 C38 C37 C36 1(2) . . . . ?
O9 C38 C39 F16 -45.4(19) . . . . ?
O9 C38 C39 F18 72.3(15) . . . . ?
O9 C38 C39 F17 -169.6(14) . . . . ?
O14 C46 C45 F26 40.3(19) . . . . ?
O14 C46 C45 F27 -76.2(17) . . . . ?
O14 C46 C45 F25 162.6(14) . . . . ?
O14 C46 C47 C48 6(3) . . . . ?
O13 C48 C47 C46 -6(3) . . . . ?
O13 C48 C49 F29 -43(2) . . . . ?
O13 C48 C49 F30 -167.8(17) . . . . ?
O13 C48 C49 F28 73(2) . . . . ?
O5 C26 C27 C28 1(2) . . . . ?
O5 C26 C25 F2 168.9(12) . . . . ?
O5 C26 C25 F3 50.2(17) . . . . ?
O5 C26 C25 F1 -67.0(17) . . . . ?
O3 N5 C18 N6 -178.7(12) . . . . ?
O3 N5 C18 C9 5(2) . . . . ?
O3 N5 C19 C22 -44.9(18) . . . . ?
O3 N5 C19 C20 -166.3(11) . . . . ?
O3 N5 C19 C21 74.4(15) . . . . ?
O10 C36 C35 F14 -62.0(19) . . . . ?
O10 C36 C35 F15 175.4(16) . . . . ?
O10 C36 C35 F13 53.8(19) . . . . ?
O10 C36 C37 C38 2(2) . . . . ?
O11 C43 C42 C41 3(3) . . . . ?
O1 N3 C12 C15 -82.1(19) . . . . ?
O1 N3 C12 C14 32(3) . . . . ?
O1 N3 C12 C13 167.3(17) . . . . ?
O1 N3 C11 N4 179.2(18) . . . . ?
O1 N3 C11 C7 1(3) . . . . ?
O2 N4 C11 N3 -175.0(18) . . . . ?
O2 N4 C11 C7 4(3) . . . . ?
O2 N4 C13 C12 168.5(17) . . . . ?
O2 N4 C13 C17 -79(2) . . . . ?
O2 N4 C13 C16 32(3) . . . . ?
O4 N6 C18 N5 176.8(13) . . . . ?
O4 N6 C18 C9 -7(3) . . . . ?
O4 N6 C20 C19 -164.6(13) . . . . ?
O4 N6 C20 C23 -43(2) . . . . ?
O4 N6 C20 C24 75.9(17) . . . . ?
N2 C2 C3 C4 1(2) . . . . ?
N2 C2 C3 C5 -177.3(13) . . . . ?
N5 C19 C20 N6 -24.6(14) . . . . ?
N5 C19 C20 C23 -140.3(12) . . . . ?
N5 C19 C20 C24 89.4(13) . . . . ?
N3 C12 C13 N4 18.1(18) . . . . ?
N3 C12 C13 C17 -86.4(18) . . . . ?
N3 C12 C13 C16 144(2) . . . . ?
C2 N2 C1 N1 4(2) . . . . ?
C2 C3 C4 N1 0(2) . . . . ?
C2 C3 C5 C6 -39(2) . . . . ?
C2 C3 C5 C10 140.7(14) . . . . ?
C44 C43 C42 C41 -177.2(14) . . . . ?
C3 C5 C10 C9 -178.7(12) . . . . ?
C4 N1 C1 N2 -3(2) . . . . ?
C4 C3 C5 C6 143.1(14) . . . . ?
C4 C3 C5 C10 -37(2) . . . . ?
C6 C5 C10 C9 1(2) . . . . ?
C6 C7 C8 C9 5(2) . . . . ?
C6 C7 C11 N4 -150.4(16) . . . . ?
C6 C7 C11 N3 28(3) . . . . ?
C5 C3 C4 N1 178.0(12) . . . . ?
C5 C6 C7 C8 -3(2) . . . . ?
C5 C6 C7 C11 175.5(14) . . . . ?
C10 C9 C8 C7 -4(2) . . . . ?
C10 C9 C18 N5 142.3(14) . . . . ?
C10 C9 C18 N6 -33(2) . . . . ?
C1 N2 C2 C3 -2.4(19) . . . . ?
C1 N1 C4 C3 1(2) . . . . ?
C7 C6 C5 C3 -179.8(12) . . . . ?
C7 C6 C5 C10 0(2) . . . . ?
C8 C9 C10 C5 1(2) . . . . ?
C8 C9 C18 N5 -29(2) . . . . ?
C8 C9 C18 N6 156.3(15) . . . . ?
C8 C7 C11 N4 29(2) . . . . ?
C8 C7 C11 N3 -153.2(16) . . . . ?
C45 C46 C47 C48 -174.2(15) . . . . ?
C43 C42 C41 O12 3(3) . . . . ?
C43 C42 C41 C40 -176.9(15) . . . . ?
C18 N5 C19 C22 141.6(14) . . . . ?
C18 N5 C19 C20 20.2(15) . . . . ?
C18 N5 C19 C21 -99.1(14) . . . . ?
C18 N6 C20 C19 24.4(16) . . . . ?
C18 N6 C20 C23 145.9(14) . . . . ?
C18 N6 C20 C24 -95.1(16) . . . . ?
C18 C9 C10 C5 -170.2(13) . . . . ?
C18 C9 C8 C7 167.2(13) . . . . ?
C19 N5 C18 N6 -5.6(16) . . . . ?
C19 N5 C18 C9 178.5(13) . . . . ?
C12 N3 C11 N4 -1(2) . . . . ?
C12 N3 C11 C7 180.0(16) . . . . ?
C35 C36 C37 C38 -174.8(14) . . . . ?
C11 N4 C13 C12 -21(2) . . . . ?
C11 N4 C13 C17 91.5(17) . . . . ?
C11 N4 C13 C16 -157.7(19) . . . . ?
C11 N3 C12 C15 98.5(17) . . . . ?
C11 N3 C12 C14 -147.0(17) . . . . ?
C11 N3 C12 C13 -12(2) . . . . ?
C11 C7 C8 C9 -173.8(14) . . . . ?
C37 C38 C39 F16 138.0(14) . . . . ?
C37 C38 C39 F18 -104.3(16) . . . . ?
C37 C38 C39 F17 14(2) . . . . ?
C37 C36 C35 F14 114.9(16) . . . . ?
C37 C36 C35 F15 -8(2) . . . . ?
C37 C36 C35 F13 -129.3(17) . . . . ?
C39 C38 C37 C36 176.9(13) . . . . ?
C29 C28 C27 C26 178.8(12) . . . . ?
C47 C46 C45 F26 -139.7(15) . . . . ?
C47 C46 C45 F27 103.8(17) . . . . ?
C47 C46 C45 F25 -17(2) . . . . ?
C47 C48 C49 F29 136.1(18) . . . . ?
C47 C48 C49 F30 11(2) . . . . ?
C47 C48 C49 F28 -107(2) . . . . ?
C49 C48 C47 C46 174.9(16) . . . . ?
C27 C28 C29 F4 -124.3(15) . . . . ?
C27 C28 C29 F5 -6.0(19) . . . . ?
C27 C28 C29 F6 117.3(17) . . . . ?
C27 C26 C25 F2 -11.0(19) . . . . ?
C27 C26 C25 F3 -129.8(14) . . . . ?
C27 C26 C25 F1 113.1(15) . . . . ?
C15 C12 C13 N4 -86.3(17) . . . . ?
C15 C12 C13 C17 169.3(15) . . . . ?
C15 C12 C13 C16 39(3) . . . . ?
C22 C19 C20 N6 -143.8(12) . . . . ?
C22 C19 C20 C23 100.5(16) . . . . ?
C22 C19 C20 C24 -29.8(17) . . . . ?
C25 C26 C27 C28 -179.2(13) . . . . ?
C20 N6 C18 N5 -12.8(17) . . . . ?
C20 N6 C18 C9 162.9(14) . . . . ?
C14 C12 C13 N4 150.3(18) . . . . ?
C14 C12 C13 C17 46(2) . . . . ?
C14 C12 C13 C16 -84(3) . . . . ?
C21 C19 C20 N6 87.3(14) . . . . ?
C21 C19 C20 C23 -28.4(17) . . . . ?
C21 C19 C20 C24 -158.7(12) . . . . ?
C13 N4 C11 N3 15(2) . . . . ?
C13 N4 C11 C7 -166.4(16) . . . . ?
F11 F12 C34 F10 -108(2) . . . . ?
F11 F12 C34 C33 115(2) . . . . ?
F11 C34 C33 O8 46(2) . . . . ?
F11 C34 C33 C32 -139.4(19) . . . . ?
F12 F11 C34 F10 120(2) . . . . ?
F12 F11 C34 C33 -112(2) . . . . ?
F12 C34 C33 O8 -52(2) . . . . ?
F12 C34 C33 C32 123(2) . . . . ?
O7 C31 C30 F8 50.9(15) . . . . ?
O7 C31 C30 F7 -67.0(14) . . . . ?
O7 C31 C30 F9 174.0(10) . . . . ?
O7 C31 C32 C33 9(2) . . . . ?
C31 C32 C33 O8 -2(3) . . . . ?
C31 C32 C33 C34 -175.1(14) . . . . ?
C30 C31 C32 C33 -171.6(12) . . . . ?
C32 C31 C30 F8 -128.5(14) . . . . ?
C32 C31 C30 F7 113.5(15) . . . . ?
C32 C31 C30 F9 -5.5(17) . . . . ?

_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 1943215'
loop_
_audit_author_name
_audit_author_address
'kang wang'
;Nankai University
China
;
_audit_update_record             
;
2019-07-27 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;
_audit_creation_date             2019-05-21
_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        Tb-Cu
_chemical_formula_moiety         'C49 H35 Cu F30 N6 O14 Tb'
_chemical_formula_sum            'C49 H35 Cu F30 N6 O14 Tb'
_chemical_formula_weight         1724.29
_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                   12.7313(14)
_cell_length_b                   16.474(2)
_cell_length_c                   18.826(3)
_cell_angle_alpha                66.608(14)
_cell_angle_beta                 74.109(12)
_cell_angle_gamma                69.007(11)
_cell_volume                     3343.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5161
_cell_measurement_temperature    113
_cell_measurement_theta_max      24.6650
_cell_measurement_theta_min      3.4660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1694
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28437
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.302
_diffrn_reflns_theta_min         2.874
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      113
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  63.00   1.00   16.50    --   18.63 -19.00 -60.00  114
  2  ω    -19.00   8.00   1.00   16.50    --   18.63 -99.00  60.00   27
  3  ω     20.00  60.00   1.00   16.50    --   18.63 -99.00  60.00   40
  4  ω    -52.00   9.00   1.00   16.50    --  -19.72 -77.00 150.00   61
  5  ω    -90.00  10.00   1.00   16.50    --  -19.72 -77.00 -90.00  100
  6  ω    -31.00  45.00   1.00   16.50    --  -19.72  77.00  90.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0179643000
_diffrn_orient_matrix_UB_12      -0.0000063000
_diffrn_orient_matrix_UB_13      -0.0324903000
_diffrn_orient_matrix_UB_21      -0.0210011000
_diffrn_orient_matrix_UB_22      -0.0382291000
_diffrn_orient_matrix_UB_23      0.0244624000
_diffrn_orient_matrix_UB_31      -0.0536958000
_diffrn_orient_matrix_UB_32      0.0305039000
_diffrn_orient_matrix_UB_33      0.0084765000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9191
_reflns_number_total             15312
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         1.864
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         15312
_refine_ls_number_restraints     844
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0759
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1032P)²+6.9155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2259
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H14A-H17A
 2.35 with sigma of 0.01
 C13-C17
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C12, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C12, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C31 \\sim C4 \\sim C3 \\sim C2 \\sim C5 \\sim C43 \\sim C8 \\sim C10 \\sim C1
\\sim C46 \\sim C6 \\sim C9 \\sim C38 \\sim C18 \\sim C7 \\sim C28 \\sim C30
\\sim C19 \\sim C11 \\sim C37 \\sim C32 \\sim C47 \\sim C36 \\sim C26 \\sim C45
\\sim C35 \\sim C12 \\sim C39 \\sim C27 \\sim C48 \\sim C22 \\sim C33 \\sim C40
\\sim C29 \\sim C24 \\sim C41 \\sim C23 \\sim C20 \\sim C25 \\sim C21 \\sim C13
\\sim C42 \\sim C17 \\sim C49 \\sim C44 \\sim C16 \\sim C14 \\sim C15 \\sim
C34: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C12 \\sim C15 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C8(H8), C10(H10), C1(H1), C6(H6), C37(H37), C32(H32),
 C47(H47), C27(H27), C42(H42)
5.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C21(H21A,H21B,
 H21C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C15(H15A,
 H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_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 0.30638(3) 0.88325(3) 0.33586(2) 0.04512(15) Uani 1 1 d . . . . .
Cu2 Cu 1.0000 0.5000 0.0000 0.0310(3) Uani 1 2 d S T P . .
Cu1 Cu 0.5000 0.5000 0.0000 0.0360(3) Uani 1 2 d S T P . .
O7 O 1.0297(4) 0.5637(3) 0.0563(3) 0.0375(11) Uani 1 1 d . . . . .
O6 O 0.6221(4) 0.3828(3) 0.0189(3) 0.0398(12) Uani 1 1 d . . . . .
O3 O 0.2796(4) 0.9971(3) 0.2095(3) 0.0445(13) Uani 1 1 d . . . . .
O8 O 0.9734(4) 0.3986(3) 0.0967(3) 0.0396(12) Uani 1 1 d . . . . .
O10 O 0.4604(4) 0.7458(4) 0.3431(3) 0.0483(13) Uani 1 1 d . . . . .
O14 O 0.1084(4) 0.9468(4) 0.3627(3) 0.0498(14) Uani 1 1 d . . . . .
O9 O 0.2832(4) 0.8128(4) 0.2549(3) 0.0436(12) Uani 1 1 d . . . . .
N2 N 0.7994(4) 0.5694(4) 0.0251(4) 0.0365(14) Uani 1 1 d . . . . .
O2 O 0.4794(4) 0.9256(4) 0.3003(4) 0.0563(16) Uani 1 1 d . . . . .
O11 O 0.3471(5) 0.8376(4) 0.4611(4) 0.0549(15) Uani 1 1 d . . . . .
O5 O 0.4275(4) 0.4655(3) 0.1098(3) 0.0417(12) Uani 1 1 d . . . . .
F7 F 1.0120(6) 0.6862(4) 0.1215(4) 0.0808(18) Uani 1 1 d . . . . .
O13 O 0.2727(4) 1.0240(4) 0.3553(4) 0.0535(15) Uani 1 1 d . . . . .
F9 F 1.0462(5) 0.5785(4) 0.2309(3) 0.0674(14) Uani 1 1 d . . . . .
C31 C 1.0236(6) 0.5370(5) 0.1294(5) 0.0405(14) Uani 1 1 d . U . . .
O12 O 0.2232(5) 0.7635(4) 0.4148(3) 0.0530(14) Uani 1 1 d . . . . .
F16 F 0.1383(4) 0.7458(4) 0.2267(4) 0.0760(17) Uani 1 1 d . . . . .
C4 C 0.5705(6) 0.6359(5) 0.0574(4) 0.0383(14) Uani 1 1 d . U . . .
H4 H 0.4918 0.6575 0.0692 0.046 Uiso 1 1 calc R . . . .
N1 N 0.6125(4) 0.5668(4) 0.0289(4) 0.0379(14) Uani 1 1 d . . . . .
F8 F 1.1744(5) 0.5888(4) 0.1281(4) 0.0803(17) Uani 1 1 d . . . . .
F27 F -0.1222(4) 1.0619(4) 0.3264(3) 0.0771(17) Uani 1 1 d . . . . .
N5 N 0.2643(5) 1.0037(4) 0.1416(4) 0.0414(15) Uani 1 1 d . . . . .
C3 C 0.6371(5) 0.6781(5) 0.0705(4) 0.0374(13) Uani 1 1 d . U . . .
F26 F -0.1041(4) 0.9441(4) 0.4300(4) 0.0760(16) Uani 1 1 d . . . . .
F25 F -0.1445(4) 1.0770(4) 0.4389(4) 0.0811(18) Uani 1 1 d . . . . .
C2 C 0.7537(5) 0.6390(5) 0.0539(4) 0.0365(13) Uani 1 1 d . U . . .
H2 H 0.8028 0.6627 0.0633 0.044 Uiso 1 1 calc R . . . .
F18 F 0.2801(5) 0.7413(5) 0.1382(4) 0.088(2) Uani 1 1 d . . . . .
F14 F 0.6664(4) 0.6107(4) 0.3302(4) 0.092(2) Uani 1 1 d . . . . .
C5 C 0.5900(6) 0.7565(5) 0.1006(5) 0.0394(13) Uani 1 1 d . U . . .
C43 C 0.3355(8) 0.7739(8) 0.5211(6) 0.062(2) Uani 1 1 d . U . . .
C8 C 0.5050(6) 0.9054(5) 0.1538(5) 0.0418(14) Uani 1 1 d . U . . .
H8 H 0.4788 0.9573 0.1693 0.050 Uiso 1 1 calc R . . . .
C10 C 0.4925(6) 0.8256(5) 0.0755(5) 0.0418(14) Uani 1 1 d . U . . .
H10 H 0.4569 0.8230 0.0398 0.050 Uiso 1 1 calc R . . . .
F5 F 0.8332(4) 0.2694(4) 0.0556(4) 0.091(2) Uani 1 1 d . . . . .
F3 F 0.4183(5) 0.2986(4) 0.2941(3) 0.0770(16) Uani 1 1 d . . . . .
C1 C 0.7260(6) 0.5363(5) 0.0145(5) 0.0389(14) Uani 1 1 d . U . . .
H1 H 0.7565 0.4873 -0.0047 0.047 Uiso 1 1 calc R . . . .
N4 N 0.5889(6) 0.8851(5) 0.2921(4) 0.0564(19) Uani 1 1 d . . . . .
N3 N 0.7547(6) 0.8053(6) 0.2530(5) 0.061(2) Uani 1 1 d . . . . .
C46 C 0.0449(6) 1.0142(6) 0.3824(5) 0.0463(16) Uani 1 1 d . U . . .
C6 C 0.6424(6) 0.7608(5) 0.1544(5) 0.0417(13) Uani 1 1 d . U . . .
H6 H 0.7055 0.7134 0.1729 0.050 Uiso 1 1 calc R . . . .
C9 C 0.4491(6) 0.8987(5) 0.1050(5) 0.0430(14) Uani 1 1 d . U . . .
C38 C 0.3147(6) 0.7303(6) 0.2592(5) 0.0446(15) Uani 1 1 d . U . . .
C18 C 0.3361(6) 0.9642(5) 0.0898(5) 0.0452(15) Uani 1 1 d . U . . .
O1 O 0.8336(5) 0.7592(6) 0.2162(4) 0.084(2) Uani 1 1 d . . . . .
C7 C 0.5997(6) 0.8363(6) 0.1806(5) 0.0459(13) Uani 1 1 d . U . . .
C28 C 0.6336(6) 0.3235(5) 0.0837(5) 0.0433(15) Uani 1 1 d . U . . .
N6 N 0.2884(5) 0.9887(5) 0.0275(4) 0.0496(17) Uani 1 1 d . . . . .
C30 C 1.0612(7) 0.6004(6) 0.1539(5) 0.0512(18) Uani 1 1 d . U . . .
O4 O 0.3330(5) 0.9677(4) -0.0338(4) 0.0638(17) Uani 1 1 d . . . . .
F4 F 0.7562(5) 0.1771(4) 0.1503(4) 0.098(2) Uani 1 1 d . . . . .
C19 C 0.1587(6) 1.0712(6) 0.1077(5) 0.0534(19) Uani 1 1 d . U . . .
C11 C 0.6475(7) 0.8416(6) 0.2403(6) 0.0539(15) Uani 1 1 d . U . . .
C37 C 0.4002(7) 0.6580(6) 0.2968(5) 0.0523(18) Uani 1 1 d . U . . .
H37 H 0.4117 0.5989 0.2970 0.063 Uiso 1 1 calc R . . . .
C32 C 0.9901(7) 0.4643(6) 0.1841(5) 0.0524(17) Uani 1 1 d . U . . .
H32 H 0.9839 0.4557 0.2368 0.063 Uiso 1 1 calc R . . . .
F22 F 0.4002(6) 0.8407(6) 0.5853(4) 0.108(2) Uani 1 1 d . . . . .
F29 F 0.3057(7) 1.1390(5) 0.4094(6) 0.124(3) Uani 1 1 d . . . . .
F15 F 0.5743(7) 0.5145(5) 0.3615(6) 0.139(4) Uani 1 1 d . . . . .
C47 C 0.0753(7) 1.0824(6) 0.3904(5) 0.0546(18) Uani 1 1 d . U . . .
H47 H 0.0197 1.1283 0.4077 0.066 Uiso 1 1 calc R . . . .
F2 F 0.2850(5) 0.4094(5) 0.2384(4) 0.121(3) Uani 1 1 d . . . . .
F13 F 0.5681(6) 0.5778(5) 0.4409(4) 0.104(2) Uani 1 1 d . . . . .
C36 C 0.4688(7) 0.6722(6) 0.3341(5) 0.0507(16) Uani 1 1 d . U . . .
C26 C 0.4656(6) 0.3919(5) 0.1618(5) 0.0443(16) Uani 1 1 d . U . . .
C45 C -0.0826(7) 1.0257(7) 0.3948(6) 0.0567(19) Uani 1 1 d . U . . .
C35 C 0.5712(8) 0.5908(7) 0.3662(6) 0.062(2) Uani 1 1 d . U . . .
C12 C 0.7759(9) 0.8296(8) 0.3143(7) 0.074(2) Uani 1 1 d . U . . .
C39 C 0.2492(7) 0.7075(6) 0.2153(6) 0.0550(18) Uani 1 1 d . U . . .
C27 C 0.5649(7) 0.3198(6) 0.1558(5) 0.0521(18) Uani 1 1 d . U . . .
H27 H 0.5848 0.2695 0.2001 0.063 Uiso 1 1 calc R . . . .
C48 C 0.1886(7) 1.0826(6) 0.3725(5) 0.0529(17) Uani 1 1 d . U . . .
F6 F 0.7374(7) 0.2030(5) 0.0333(5) 0.115(3) Uani 1 1 d . . . . .
F17 F 0.2661(8) 0.6198(4) 0.2321(6) 0.148(4) Uani 1 1 d . . . . .
C22 C 0.0572(7) 1.0654(6) 0.1730(5) 0.060(2) Uani 1 1 d . U . . .
H22A H 0.0582 1.0020 0.2000 0.090 Uiso 1 1 calc GR . . . .
H22B H -0.0120 1.0990 0.1511 0.090 Uiso 1 1 calc GR . . . .
H22C H 0.0615 1.0916 0.2092 0.090 Uiso 1 1 calc GR . . . .
C33 C 0.9644(7) 0.4015(6) 0.1635(5) 0.0521(18) Uani 1 1 d . U . . .
F1 F 0.4102(8) 0.4393(5) 0.2721(4) 0.113(3) Uani 1 1 d . . . . .
C40 C 0.1587(9) 0.6398(8) 0.5042(7) 0.073(3) Uani 1 1 d . U . . .
C29 C 0.7400(8) 0.2410(6) 0.0811(6) 0.059(2) Uani 1 1 d . U . . .
C24 C 0.1032(7) 0.9636(7) 0.0677(6) 0.064(2) Uani 1 1 d . U . . .
H24A H 0.1240 0.9360 0.0277 0.096 Uiso 1 1 calc GR . . . .
H24B H 0.0222 0.9904 0.0753 0.096 Uiso 1 1 calc GR . . . .
H24C H 0.1260 0.9173 0.1157 0.096 Uiso 1 1 calc GR . . . .
F30 F 0.2381(10) 1.2182(6) 0.3055(6) 0.159(4) Uani 1 1 d . . . . .
C41 C 0.2229(8) 0.7114(7) 0.4829(6) 0.062(2) Uani 1 1 d . U . . .
F28 F 0.1332(7) 1.2144(6) 0.4128(7) 0.154(4) Uani 1 1 d . . . . .
C23 C 0.1230(8) 1.1128(7) -0.0336(6) 0.078(3) Uani 1 1 d . U . . .
H23A H 0.1678 1.1555 -0.0532 0.117 Uiso 1 1 calc GR . . . .
H23B H 0.0441 1.1450 -0.0232 0.117 Uiso 1 1 calc GR . . . .
H23C H 0.1332 1.0847 -0.0718 0.117 Uiso 1 1 calc GR . . . .
F23 F 0.5081(6) 0.7140(7) 0.5710(5) 0.150(4) Uani 1 1 d . . . . .
C20 C 0.1618(7) 1.0374(6) 0.0431(5) 0.055(2) Uani 1 1 d . U . . .
F20 F 0.1602(9) 0.5840(6) 0.5774(5) 0.145(3) Uani 1 1 d . . . . .
F24 F 0.3560(9) 0.7220(9) 0.6552(4) 0.166(4) Uani 1 1 d . . . . .
C25 C 0.3938(8) 0.3853(7) 0.2433(6) 0.067(2) Uani 1 1 d . U . . .
F19 F 0.0539(6) 0.6782(5) 0.4962(7) 0.159(4) Uani 1 1 d . . . . .
F21 F 0.2035(9) 0.5867(6) 0.4634(5) 0.152(4) Uani 1 1 d . . . . .
C21 C 0.1778(8) 1.1670(6) 0.0780(6) 0.072(3) Uani 1 1 d . U . . .
H21A H 0.1892 1.1792 0.1207 0.108 Uiso 1 1 calc GR . . . .
H21B H 0.1123 1.2129 0.0564 0.108 Uiso 1 1 calc GR . . . .
H21C H 0.2437 1.1687 0.0382 0.108 Uiso 1 1 calc GR . . . .
C13 C 0.6631(8) 0.8942(8) 0.3348(7) 0.075(2) Uani 1 1 d D U . . .
C42 C 0.2764(8) 0.7087(8) 0.5398(6) 0.074(2) Uani 1 1 d . U . . .
H42 H 0.2730 0.6645 0.5893 0.088 Uiso 1 1 calc R . . . .
C17 C 0.6722(13) 0.9950(10) 0.2821(9) 0.124(4) Uani 1 1 d D U . . .
H17A H 0.6790 1.0027 0.2279 0.186 Uiso 1 1 calc DGR . . . .
H17B H 0.7380 1.0037 0.2904 0.186 Uiso 1 1 calc GR . . . .
H17C H 0.6051 1.0397 0.2962 0.186 Uiso 1 1 calc GR . . . .
C49 C 0.2171(9) 1.1639(8) 0.3779(8) 0.074(2) Uani 1 1 d . U . . .
C44 C 0.3974(10) 0.7630(9) 0.5846(7) 0.079(3) Uani 1 1 d . U . . .
C16 C 0.6122(12) 0.9084(11) 0.4045(9) 0.124(4) Uani 1 1 d . U . . .
H16A H 0.6601 0.9290 0.4211 0.186 Uiso 1 1 calc GR . . . .
H16B H 0.6008 0.8518 0.4433 0.186 Uiso 1 1 calc GR . . . .
H16C H 0.5401 0.9544 0.3982 0.186 Uiso 1 1 calc GR . . . .
F10 F 0.9239(8) 0.3157(5) 0.2997(4) 0.119(3) Uani 1 1 d . . . . .
C14 C 0.8749(12) 0.8582(11) 0.2939(9) 0.120(3) Uani 1 1 d . U . . .
H14A H 0.8654 0.9157 0.2514 0.179 Uiso 1 1 calc DGR . . . .
H14B H 0.9387 0.8125 0.2782 0.179 Uiso 1 1 calc GR . . . .
H14C H 0.8884 0.8660 0.3383 0.179 Uiso 1 1 calc GR . . . .
C15 C 0.7743(14) 0.7372(11) 0.3827(9) 0.133(4) Uani 1 1 d . U . . .
H15A H 0.8409 0.7153 0.4071 0.199 Uiso 1 1 calc GR . . . .
H15B H 0.7738 0.6922 0.3626 0.199 Uiso 1 1 calc GR . . . .
H15C H 0.7074 0.7471 0.4206 0.199 Uiso 1 1 calc GR . . . .
F11 F 0.9636(12) 0.2500(6) 0.2210(5) 0.174(4) Uani 1 1 d . U . . .
F12 F 0.8138(12) 0.3372(10) 0.2217(8) 0.212(5) Uani 1 1 d . U . . .
C34 C 0.9233(11) 0.3239(8) 0.2273(7) 0.080(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 O3 2.396(6) . ?
Tb1 O10 2.390(5) . ?
Tb1 O14 2.353(5) . ?
Tb1 O9 2.378(5) . ?
Tb1 O2 2.390(5) . ?
Tb1 O11 2.318(6) . ?
Tb1 O13 2.360(6) . ?
Tb1 O12 2.351(6) . ?
Cu2 O7 1.938(5) 2_765 ?
Cu2 O7 1.938(5) . ?
Cu2 O8 1.968(5) . ?
Cu2 O8 1.968(5) 2_765 ?
Cu2 N2 2.394(5) 2_765 ?
Cu2 N2 2.394(5) . ?
Cu1 O6 1.970(5) 2_665 ?
Cu1 O6 1.970(5) . ?
Cu1 O5 1.961(5) 2_665 ?
Cu1 O5 1.961(5) . ?
Cu1 N1 2.365(6) 2_665 ?
Cu1 N1 2.365(6) . ?
O7 C31 1.257(9) . ?
O6 C28 1.230(9) . ?
O3 N5 1.301(8) . ?
O8 C33 1.249(9) . ?
O10 C36 1.254(9) . ?
O14 C46 1.242(9) . ?
O9 C38 1.247(9) . ?
N2 C2 1.337(8) . ?
N2 C1 1.328(9) . ?
O2 N4 1.307(8) . ?
O11 C43 1.216(12) . ?
O5 C26 1.249(9) . ?
F7 C30 1.285(9) . ?
O13 C48 1.225(9) . ?
F9 C30 1.323(10) . ?
C31 C30 1.548(11) . ?
C31 C32 1.351(11) . ?
O12 C41 1.228(11) . ?
F16 C39 1.319(10) . ?
C4 N1 1.327(8) . ?
C4 C3 1.391(10) . ?
N1 C1 1.337(8) . ?
F8 C30 1.357(10) . ?
F27 C45 1.342(11) . ?
N5 C18 1.342(9) . ?
N5 C19 1.512(10) . ?
C3 C2 1.392(9) . ?
C3 C5 1.481(9) . ?
F26 C45 1.333(11) . ?
F25 C45 1.320(9) . ?
F18 C39 1.332(11) . ?
F14 C35 1.303(11) . ?
C5 C10 1.394(10) . ?
C5 C6 1.391(10) . ?
C43 C42 1.405(15) . ?
C43 C44 1.526(15) . ?
C8 C9 1.364(11) . ?
C8 C7 1.378(11) . ?
C10 C9 1.396(10) . ?
F5 C29 1.329(11) . ?
F3 C25 1.346(11) . ?
N4 C11 1.340(10) . ?
N4 C13 1.473(12) . ?
N3 O1 1.248(9) . ?
N3 C11 1.325(11) . ?
N3 C12 1.477(11) . ?
C46 C47 1.384(11) . ?
C46 C45 1.527(11) . ?
C6 C7 1.393(10) . ?
C9 C18 1.478(10) . ?
C38 C37 1.388(11) . ?
C38 C39 1.540(11) . ?
C18 N6 1.322(10) . ?
C7 C11 1.461(11) . ?
C28 C27 1.389(12) . ?
C28 C29 1.544(11) . ?
N6 O4 1.262(9) . ?
N6 C20 1.526(10) . ?
F4 C29 1.324(11) . ?
C19 C22 1.521(11) . ?
C19 C20 1.513(13) . ?
C19 C21 1.537(13) . ?
C37 C36 1.387(12) . ?
C32 C33 1.398(11) . ?
F22 C44 1.299(14) . ?
F29 C49 1.279(13) . ?
F15 C35 1.281(11) . ?
C47 C48 1.390(11) . ?
F2 C25 1.316(11) . ?
F13 C35 1.326(11) . ?
C36 C35 1.548(12) . ?
C26 C27 1.405(11) . ?
C26 C25 1.540(13) . ?
C12 C13 1.507(14) . ?
C12 C14 1.406(16) . ?
C12 C15 1.558(18) . ?
C39 F17 1.298(10) . ?
C48 C49 1.551(13) . ?
F6 C29 1.296(11) . ?
C33 C34 1.507(14) . ?
F1 C25 1.306(12) . ?
C40 C41 1.534(15) . ?
C40 F20 1.319(13) . ?
C40 F19 1.278(12) . ?
C40 F21 1.271(12) . ?
C24 C20 1.504(13) . ?
F30 C49 1.316(14) . ?
C41 C42 1.397(14) . ?
F28 C49 1.296(12) . ?
C23 C20 1.548(12) . ?
F23 C44 1.362(12) . ?
F24 C44 1.288(13) . ?
C13 C17 1.589(14) . ?
C13 C16 1.367(16) . ?
F10 C34 1.318(13) . ?
F11 C34 1.180(12) . ?
F12 C34 1.359(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
O10 Tb1 O3 118.10(18) . . ?
O10 Tb1 O2 72.51(19) . . ?
O14 Tb1 O3 82.03(19) . . ?
O14 Tb1 O10 146.42(19) . . ?
O14 Tb1 O9 91.62(17) . . ?
O14 Tb1 O2 140.47(19) . . ?
O14 Tb1 O13 71.72(18) . . ?
O9 Tb1 O3 71.68(18) . . ?
O9 Tb1 O10 72.15(17) . . ?
O9 Tb1 O2 115.06(17) . . ?
O2 Tb1 O3 79.8(2) . . ?
O11 Tb1 O3 150.8(2) . . ?
O11 Tb1 O10 77.28(19) . . ?
O11 Tb1 O14 97.98(19) . . ?
O11 Tb1 O9 137.2(2) . . ?
O11 Tb1 O2 82.2(2) . . ?
O11 Tb1 O13 76.5(2) . . ?
O11 Tb1 O12 73.0(2) . . ?
O13 Tb1 O3 75.85(19) . . ?
O13 Tb1 O10 136.42(18) . . ?
O13 Tb1 O9 145.3(2) . . ?
O13 Tb1 O2 69.93(18) . . ?
O12 Tb1 O3 132.76(19) . . ?
O12 Tb1 O10 75.76(19) . . ?
O12 Tb1 O14 71.1(2) . . ?
O12 Tb1 O9 71.03(18) . . ?
O12 Tb1 O2 143.2(2) . . ?
O12 Tb1 O13 127.19(19) . . ?
O7 Cu2 O7 180.0 . 2_765 ?
O7 Cu2 O8 92.4(2) . . ?
O7 Cu2 O8 87.6(2) . 2_765 ?
O7 Cu2 O8 87.6(2) 2_765 . ?
O7 Cu2 O8 92.4(2) 2_765 2_765 ?
O7 Cu2 N2 88.98(19) . 2_765 ?
O7 Cu2 N2 88.98(19) 2_765 . ?
O7 Cu2 N2 91.02(19) . . ?
O7 Cu2 N2 91.02(19) 2_765 2_765 ?
O8 Cu2 O8 180.0 . 2_765 ?
O8 Cu2 N2 85.1(2) . . ?
O8 Cu2 N2 85.1(2) 2_765 2_765 ?
O8 Cu2 N2 94.9(2) . 2_765 ?
O8 Cu2 N2 94.9(2) 2_765 . ?
N2 Cu2 N2 180.0 2_765 . ?
O6 Cu1 O6 180.0 . 2_665 ?
O6 Cu1 N1 90.35(19) . 2_665 ?
O6 Cu1 N1 89.65(19) 2_665 2_665 ?
O6 Cu1 N1 89.65(19) . . ?
O6 Cu1 N1 90.35(19) 2_665 . ?
O5 Cu1 O6 92.3(2) . . ?
O5 Cu1 O6 87.7(2) . 2_665 ?
O5 Cu1 O6 92.3(2) 2_665 2_665 ?
O5 Cu1 O6 87.7(2) 2_665 . ?
O5 Cu1 O5 180.0 . 2_665 ?
O5 Cu1 N1 89.7(2) 2_665 . ?
O5 Cu1 N1 90.3(2) 2_665 2_665 ?
O5 Cu1 N1 90.3(2) . . ?
O5 Cu1 N1 89.7(2) . 2_665 ?
N1 Cu1 N1 180.0 2_665 . ?
C31 O7 Cu2 124.7(5) . . ?
C28 O6 Cu1 124.2(5) . . ?
N5 O3 Tb1 139.1(4) . . ?
C33 O8 Cu2 122.9(5) . . ?
C36 O10 Tb1 131.7(5) . . ?
C46 O14 Tb1 135.6(5) . . ?
C38 O9 Tb1 130.4(5) . . ?
C2 N2 Cu2 123.6(4) . . ?
C1 N2 Cu2 120.4(4) . . ?
C1 N2 C2 115.9(5) . . ?
N4 O2 Tb1 137.9(5) . . ?
C43 O11 Tb1 134.3(6) . . ?
C26 O5 Cu1 124.3(5) . . ?
C48 O13 Tb1 135.8(5) . . ?
O7 C31 C30 110.9(7) . . ?
O7 C31 C32 128.6(7) . . ?
C32 C31 C30 120.4(7) . . ?
C41 O12 Tb1 135.1(6) . . ?
N1 C4 C3 123.9(6) . . ?
C4 N1 Cu1 124.2(4) . . ?
C4 N1 C1 116.2(6) . . ?
C1 N1 Cu1 119.6(4) . . ?
O3 N5 C18 129.0(6) . . ?
O3 N5 C19 119.9(6) . . ?
C18 N5 C19 110.8(7) . . ?
C4 C3 C2 114.0(6) . . ?
C4 C3 C5 123.8(6) . . ?
C2 C3 C5 122.1(6) . . ?
N2 C2 C3 123.8(6) . . ?
C10 C5 C3 119.8(7) . . ?
C6 C5 C3 120.1(6) . . ?
C6 C5 C10 120.1(7) . . ?
O11 C43 C42 130.0(10) . . ?
O11 C43 C44 114.0(10) . . ?
C42 C43 C44 116.0(11) . . ?
C9 C8 C7 120.7(7) . . ?
C5 C10 C9 118.9(7) . . ?
N2 C1 N1 126.1(6) . . ?
O2 N4 C11 126.0(7) . . ?
O2 N4 C13 120.9(6) . . ?
C11 N4 C13 112.7(7) . . ?
O1 N3 C11 126.0(7) . . ?
O1 N3 C12 121.2(8) . . ?
C11 N3 C12 112.7(7) . . ?
O14 C46 C47 128.0(7) . . ?
O14 C46 C45 115.7(7) . . ?
C47 C46 C45 116.2(7) . . ?
C5 C6 C7 119.7(7) . . ?
C8 C9 C10 120.6(7) . . ?
C8 C9 C18 119.3(7) . . ?
C10 C9 C18 119.9(7) . . ?
O9 C38 C37 129.2(8) . . ?
O9 C38 C39 114.1(7) . . ?
C37 C38 C39 116.7(7) . . ?
N5 C18 C9 123.1(8) . . ?
N6 C18 N5 110.3(7) . . ?
N6 C18 C9 126.6(7) . . ?
C8 C7 C6 119.7(7) . . ?
C8 C7 C11 118.3(7) . . ?
C6 C7 C11 121.9(7) . . ?
O6 C28 C27 129.9(7) . . ?
O6 C28 C29 112.6(7) . . ?
C27 C28 C29 117.5(8) . . ?
C18 N6 C20 110.1(7) . . ?
O4 N6 C18 127.3(7) . . ?
O4 N6 C20 122.1(7) . . ?
F7 C30 F9 110.9(7) . . ?
F7 C30 C31 112.2(7) . . ?
F7 C30 F8 106.3(8) . . ?
F9 C30 C31 112.0(7) . . ?
F9 C30 F8 107.1(7) . . ?
F8 C30 C31 108.1(6) . . ?
N5 C19 C22 108.2(7) . . ?
N5 C19 C20 100.9(6) . . ?
N5 C19 C21 105.9(7) . . ?
C22 C19 C21 110.5(7) . . ?
C20 C19 C22 116.3(8) . . ?
C20 C19 C21 113.8(8) . . ?
N4 C11 C7 125.1(7) . . ?
N3 C11 N4 108.1(7) . . ?
N3 C11 C7 126.8(7) . . ?
C36 C37 C38 121.3(8) . . ?
C31 C32 C33 121.7(8) . . ?
C46 C47 C48 120.1(8) . . ?
O10 C36 C37 127.3(8) . . ?
O10 C36 C35 114.4(8) . . ?
C37 C36 C35 118.2(8) . . ?
O5 C26 C27 128.9(8) . . ?
O5 C26 C25 112.9(7) . . ?
C27 C26 C25 118.1(8) . . ?
F27 C45 C46 111.4(7) . . ?
F26 C45 F27 105.7(8) . . ?
F26 C45 C46 110.7(7) . . ?
F25 C45 F27 108.5(7) . . ?
F25 C45 F26 106.5(7) . . ?
F25 C45 C46 113.7(7) . . ?
F14 C35 F13 105.3(8) . . ?
F14 C35 C36 110.3(8) . . ?
F15 C35 F14 109.4(9) . . ?
F15 C35 F13 107.8(10) . . ?
F15 C35 C36 113.7(8) . . ?
F13 C35 C36 109.9(8) . . ?
N3 C12 C13 103.1(8) . . ?
N3 C12 C15 98.0(10) . . ?
C13 C12 C15 102.7(10) . . ?
C14 C12 N3 113.8(10) . . ?
C14 C12 C13 118.9(11) . . ?
C14 C12 C15 117.4(12) . . ?
F16 C39 F18 104.5(8) . . ?
F16 C39 C38 113.1(7) . . ?
F18 C39 C38 110.5(7) . . ?
F17 C39 F16 107.8(8) . . ?
F17 C39 F18 106.4(8) . . ?
F17 C39 C38 113.9(8) . . ?
C28 C27 C26 120.2(8) . . ?
O13 C48 C47 128.3(8) . . ?
O13 C48 C49 113.7(8) . . ?
C47 C48 C49 118.0(8) . . ?
O8 C33 C32 128.5(8) . . ?
O8 C33 C34 112.5(8) . . ?
C32 C33 C34 119.0(9) . . ?
F20 C40 C41 112.8(10) . . ?
F19 C40 C41 111.6(9) . . ?
F19 C40 F20 106.3(10) . . ?
F21 C40 C41 111.9(8) . . ?
F21 C40 F20 104.6(10) . . ?
F21 C40 F19 109.3(12) . . ?
F5 C29 C28 109.9(7) . . ?
F4 C29 F5 104.7(8) . . ?
F4 C29 C28 114.0(8) . . ?
F6 C29 F5 107.2(9) . . ?
F6 C29 C28 111.4(8) . . ?
F6 C29 F4 109.2(8) . . ?
O12 C41 C40 113.7(9) . . ?
O12 C41 C42 127.7(10) . . ?
C42 C41 C40 118.5(10) . . ?
N6 C20 C23 109.6(7) . . ?
C19 C20 N6 101.1(7) . . ?
C19 C20 C23 116.1(8) . . ?
C24 C20 N6 105.0(7) . . ?
C24 C20 C19 114.8(8) . . ?
C24 C20 C23 109.3(8) . . ?
F3 C25 C26 111.9(8) . . ?
F2 C25 F3 106.5(8) . . ?
F2 C25 C26 110.0(8) . . ?
F1 C25 F3 108.7(9) . . ?
F1 C25 F2 108.8(9) . . ?
F1 C25 C26 110.8(8) . . ?
N4 C13 C12 101.9(7) . . ?
N4 C13 C17 99.1(9) . . ?
C12 C13 C17 105.6(10) . . ?
C16 C13 N4 115.7(10) . . ?
C16 C13 C12 130.0(11) . . ?
C16 C13 C17 99.9(11) . . ?
C41 C42 C43 119.1(10) . . ?
F29 C49 C48 113.7(9) . . ?
F29 C49 F30 107.1(10) . . ?
F29 C49 F28 109.2(11) . . ?
F30 C49 C48 106.6(10) . . ?
F28 C49 C48 113.8(9) . . ?
F28 C49 F30 105.9(11) . . ?
F22 C44 C43 113.7(10) . . ?
F22 C44 F23 105.8(11) . . ?
F23 C44 C43 108.8(9) . . ?
F24 C44 C43 115.2(11) . . ?
F24 C44 F22 105.1(11) . . ?
F24 C44 F23 107.7(11) . . ?
F10 C34 C33 116.3(11) . . ?
F10 C34 F12 106.7(11) . . ?
F11 C34 C33 116.9(10) . . ?
F11 C34 F10 108.2(11) . . ?
F11 C34 F12 99.0(13) . . ?
F12 C34 C33 108.0(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.310
_oxdiff_exptl_absorpt_empirical_full_min 0.766
