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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex1
_audit_block_doi                 10.5517/ccdc.csd.cc26p5lp
_database_code_depnum_ccdc_archive 'CCDC 2046142'
loop_
_audit_author_name
_audit_author_address
'Hongdao Li'
;Taiyuan Institute of Technology
China
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H36 Cl2 N12 O4'
_chemical_formula_sum            'C29 H36 Cl2 N12 O4'
_chemical_formula_weight         687.60

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'
Cl Cl 0.1484 0.1585 '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                   6.6243(8)
_cell_length_b                   15.4438(17)
_cell_length_c                   16.5551(17)
_cell_angle_alpha                91.772(6)
_cell_angle_beta                 101.017(6)
_cell_angle_gamma                100.690(6)
_cell_volume                     1629.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4794
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.03

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.255
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39190
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.513
_diffrn_reflns_theta_max         26.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             6755
_reflns_number_gt                4120
_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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0600P)²+5.0000P] 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         6558
_refine_ls_number_parameters     432
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0924
_refine_ls_wR_factor_ref         0.2280
_refine_ls_wR_factor_gt          0.2031
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_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
Cl1 Cl 0.1232(3) 0.45956(13) 0.10456(12) 0.0831(5) Uani 1 1 d . . . . .
Cl2 Cl -0.3185(3) 0.46822(14) 0.08447(14) 0.0937(6) Uani 1 1 d . . . . .
C29 C -0.1303(10) 0.4018(4) 0.0804(4) 0.0671(16) Uani 1 1 d . . . . .
H29A H -0.1481 0.3547 0.1192 0.080 Uiso 1 1 calc R U . . .
H29B H -0.1563 0.3729 0.0241 0.080 Uiso 1 1 calc R U . . .
N9 N 0.2623(6) 0.0175(3) 0.0199(2) 0.0412(9) Uani 1 1 d . . . . .
O3 O 0.3586(6) -0.0432(2) 0.2695(2) 0.0554(9) Uani 1 1 d . . . . .
N11 N 0.3485(7) -0.1231(3) 0.2425(2) 0.0453(9) Uani 1 1 d . . . . .
N7 N 0.3003(7) 0.1665(3) 0.0530(3) 0.0497(10) Uani 1 1 d . . . . .
N12 N 0.3080(7) -0.2390(3) 0.1567(2) 0.0487(10) Uani 1 1 d . . . . .
O4 O 0.2743(7) -0.2870(2) 0.0895(2) 0.0599(10) Uani 1 1 d . . . . .
N10 N 0.2251(6) -0.0535(3) -0.0375(2) 0.0454(9) Uani 1 1 d . . . . .
N8 N 0.2143(7) 0.1986(3) -0.1148(3) 0.0558(11) Uani 1 1 d . . . . .
C19 C 0.2942(7) -0.0073(3) 0.0979(3) 0.0384(10) Uani 1 1 d . . . . .
H19 H 0.3214 0.0305 0.1467 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3087(7) -0.1519(3) 0.1620(3) 0.0417(10) Uani 1 1 d . . . . .
C21 C 0.2804(7) -0.0961(3) 0.0940(3) 0.0415(10) Uani 1 1 d . . . . .
C18 C 0.2596(7) 0.1032(3) -0.0063(3) 0.0436(11) Uani 1 1 d . . . . .
C20 C 0.2401(7) -0.1216(3) 0.0082(3) 0.0437(11) Uani 1 1 d . . . . .
H20 H 0.2256 -0.1806 -0.0137 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2164(8) 0.1186(3) -0.0901(3) 0.0460(11) Uani 1 1 d . . . . .
H17 H 0.1880 0.0701 -0.1301 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3277(9) -0.2770(3) 0.2398(3) 0.0530(13) Uani 1 1 d . . . . .
C16 C 0.2512(9) 0.2638(4) -0.0552(4) 0.0594(14) Uani 1 1 d . . . . .
H16 H 0.2468 0.3224 -0.0702 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2953(9) 0.2479(4) 0.0268(4) 0.0576(13) Uani 1 1 d . . . . .
H15 H 0.3235 0.2964 0.0668 0.069 Uiso 1 1 calc R U . . .
C24 C 0.4205(9) -0.1914(3) 0.2982(3) 0.0548(13) Uani 1 1 d . . . . .
C27 C 0.4694(10) -0.3447(4) 0.2450(4) 0.0646(15) Uani 1 1 d . . . . .
H27A H 0.3992 -0.3966 0.2077 0.097 Uiso 1 1 calc R U . . .
H27B H 0.4988 -0.3626 0.3017 0.097 Uiso 1 1 calc R U . . .
H27C H 0.6012 -0.3186 0.2290 0.097 Uiso 1 1 calc R U . . .
C25 C 0.6611(9) -0.1680(4) 0.3153(4) 0.0641(15) Uani 1 1 d . . . . .
H25A H 0.7102 -0.1734 0.2635 0.096 Uiso 1 1 calc R U . . .
H25B H 0.7183 -0.2085 0.3538 0.096 Uiso 1 1 calc R U . . .
H25C H 0.7084 -0.1072 0.3396 0.096 Uiso 1 1 calc R U . . .
C28 C 0.1086(9) -0.3202(4) 0.2466(4) 0.0624(15) Uani 1 1 d . . . . .
H28A H 0.0202 -0.2756 0.2433 0.094 Uiso 1 1 calc R U . . .
H28B H 0.1125 -0.3472 0.2995 0.094 Uiso 1 1 calc R U . . .
H28C H 0.0508 -0.3657 0.2014 0.094 Uiso 1 1 calc R U . . .
C26 C 0.3419(12) -0.1850(4) 0.3773(3) 0.0738(18) Uani 1 1 d . . . . .
H26A H 0.4026 -0.1270 0.4062 0.111 Uiso 1 1 calc R U . . .
H26B H 0.3832 -0.2313 0.4125 0.111 Uiso 1 1 calc R U . . .
H26C H 0.1887 -0.1927 0.3649 0.111 Uiso 1 1 calc R U . . .
N3 N 0.7517(6) 0.5015(2) 0.5005(2) 0.0419(9) Uani 1 1 d . U . . .
N6 N 1.0101(6) 0.7401(3) 0.6956(2) 0.0429(9) Uani 1 1 d . . . . .
C0AA C 0.6727(7) 0.4453(3) 0.4288(3) 0.0418(10) Uani 1 1 d . . . . .
N4 N 0.7875(6) 0.4701(3) 0.5775(2) 0.0465(9) Uani 1 1 d . U . . .
N1 N 0.6423(7) 0.4837(3) 0.3591(3) 0.0475(10) Uani 1 1 d . . . . .
N0AA N 0.9271(7) 0.7796(3) 0.5699(2) 0.0492(10) Uani 1 1 d . . . . .
C8 C 0.9320(7) 0.7112(3) 0.6165(3) 0.0404(10) Uani 1 1 d . . . . .
O2 O 1.0356(7) 0.6905(2) 0.7563(2) 0.0643(11) Uani 1 1 d . . . . .
N2 N 0.5571(7) 0.3011(3) 0.3636(3) 0.0511(10) Uani 1 1 d . . . . .
O1 O 0.8591(9) 0.7751(3) 0.4921(2) 0.0822(15) Uani 1 1 d . . . A 1
C7 C 0.8669(7) 0.6197(3) 0.5853(3) 0.0400(10) Uani 1 1 d . . . . .
C9 C 1.0523(7) 0.8386(3) 0.7083(3) 0.0419(10) Uani 1 1 d . . . . .
C6 C 0.8582(8) 0.5421(3) 0.6278(3) 0.0456(11) Uani 1 1 d . U . . .
H6 H 0.8983 0.5414 0.6860 0.055 Uiso 1 1 calc R U . . .
C10 C 1.0269(8) 0.8663(3) 0.6175(3) 0.0447(11) Uani 1 1 d . . . . .
C3 C 0.6306(8) 0.3533(3) 0.4327(3) 0.0478(11) Uani 1 1 d . . . . .
H3 H 0.6544 0.3282 0.4845 0.057 Uiso 1 1 calc R U . . .
C13 C 0.8846(9) 0.8624(4) 0.7532(3) 0.0542(13) Uani 1 1 d . . . . .
H13A H 0.7448 0.8378 0.7205 0.081 Uiso 1 1 calc R U . . .
H13B H 0.9023 0.9268 0.7602 0.081 Uiso 1 1 calc R U . . .
H13C H 0.9000 0.8379 0.8074 0.081 Uiso 1 1 calc R U . . .
C2 C 0.5293(8) 0.3400(3) 0.2946(3) 0.0521(12) Uani 1 1 d . . . . .
H2 H 0.4780 0.3044 0.2444 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7967(7) 0.5914(3) 0.5033(3) 0.0421(10) Uani 1 1 d . U . . .
H5 H 0.7825 0.6273 0.4578 0.050 Uiso 1 1 calc R U . . .
C1 C 0.5708(9) 0.4294(4) 0.2913(3) 0.0555(13) Uani 1 1 d . . . . .
H1 H 0.5480 0.4539 0.2391 0.067 Uiso 1 1 calc R U . . .
C14 C 1.2664(9) 0.8699(4) 0.7610(3) 0.0561(13) Uani 1 1 d . . . . .
H14A H 1.2710 0.8459 0.8153 0.084 Uiso 1 1 calc R U . . .
H14B H 1.2966 0.9346 0.7676 0.084 Uiso 1 1 calc R U . . .
H14C H 1.3713 0.8498 0.7345 0.084 Uiso 1 1 calc R U . . .
C11 C 1.2352(9) 0.8956(4) 0.5889(3) 0.0530(12) Uani 1 1 d . . . . .
H11A H 1.3178 0.8490 0.5973 0.079 Uiso 1 1 calc R U . . .
H11B H 1.3139 0.9499 0.6208 0.079 Uiso 1 1 calc R U . . .
H11C H 1.2064 0.9065 0.5302 0.079 Uiso 1 1 calc R U . . .
C12 C 0.8851(9) 0.9318(4) 0.5947(4) 0.0608(14) Uani 1 1 d . . . . .
H12A H 0.8693 0.9404 0.5356 0.091 Uiso 1 1 calc R U . . .
H12B H 0.9469 0.9884 0.6262 0.091 Uiso 1 1 calc R U . . .
H12C H 0.7473 0.9092 0.6074 0.091 Uiso 1 1 calc R 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
Cl1 C29 1.715(6) . ?
Cl2 C29 1.765(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
N9 C19 1.347(6) . ?
N9 N10 1.383(5) . ?
N9 C18 1.408(6) . ?
O3 N11 1.284(5) . ?
N11 C22 1.353(6) . ?
N11 C24 1.506(6) . ?
N7 C18 1.317(6) . ?
N7 C15 1.346(7) . ?
N12 O4 1.277(5) . ?
N12 C22 1.346(6) . ?
N12 C23 1.505(6) . ?
N10 C20 1.322(6) . ?
N8 C17 1.315(6) . ?
N8 C16 1.341(7) . ?
C19 C21 1.356(7) . ?
C19 H19 0.9500 . ?
C22 C21 1.443(6) . ?
C21 C20 1.424(6) . ?
C18 C17 1.399(7) . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C23 C28 1.506(8) . ?
C23 C27 1.523(8) . ?
C23 C24 1.566(8) . ?
C16 C15 1.374(8) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C24 C26 1.507(8) . ?
C24 C25 1.536(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N3 N4 1.371(5) . ?
N3 C5 1.361(6) . ?
N3 C0AA 1.403(6) . ?
N6 O2 1.286(5) . ?
N6 C8 1.341(6) . ?
N6 C9 1.496(6) . ?
C0AA N1 1.313(6) . ?
C0AA C3 1.401(7) . ?
N4 C6 1.324(6) . ?
N1 C1 1.334(6) . ?
N0AA O1 1.275(5) . ?
N0AA C8 1.328(6) . ?
N0AA C10 1.504(6) . ?
C8 C7 1.447(6) . ?
N2 C2 1.306(7) . ?
N2 C3 1.335(6) . ?
C7 C5 1.378(6) . ?
C7 C6 1.406(7) . ?
C9 C14 1.501(7) . ?
C9 C13 1.540(7) . ?
C9 C10 1.563(6) . ?
C6 H6 0.9500 . ?
C10 C12 1.513(7) . ?
C10 C11 1.538(7) . ?
C3 H3 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C2 C1 1.362(7) . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
C1 H1 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
Cl1 C29 Cl2 113.4(4) . . ?
Cl1 C29 H29A 108.9 . . ?
Cl2 C29 H29A 108.9 . . ?
Cl1 C29 H29B 108.9 . . ?
Cl2 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C19 N9 N10 112.2(4) . . ?
C19 N9 C18 127.7(4) . . ?
N10 N9 C18 120.1(4) . . ?
O3 N11 C22 125.1(4) . . ?
O3 N11 C24 122.0(4) . . ?
C22 N11 C24 111.9(4) . . ?
C18 N7 C15 114.8(4) . . ?
O4 N12 C22 125.0(4) . . ?
O4 N12 C23 122.6(4) . . ?
C22 N12 C23 112.0(4) . . ?
C20 N10 N9 103.6(4) . . ?
C17 N8 C16 116.3(5) . . ?
N9 C19 C21 107.5(4) . . ?
N9 C19 H19 126.3 . . ?
C21 C19 H19 126.3 . . ?
N12 C22 N11 108.8(4) . . ?
N12 C22 C21 126.5(4) . . ?
N11 C22 C21 124.6(4) . . ?
C19 C21 C20 104.8(4) . . ?
C19 C21 C22 127.5(4) . . ?
C20 C21 C22 127.7(4) . . ?
N7 C18 C17 123.1(4) . . ?
N7 C18 N9 115.5(4) . . ?
C17 C18 N9 121.3(4) . . ?
N10 C20 C21 112.0(4) . . ?
N10 C20 H20 124.0 . . ?
C21 C20 H20 124.0 . . ?
N8 C17 C18 121.4(5) . . ?
N8 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
N12 C23 C28 106.0(4) . . ?
N12 C23 C27 109.9(4) . . ?
C28 C23 C27 110.7(5) . . ?
N12 C23 C24 100.9(4) . . ?
C28 C23 C24 114.1(5) . . ?
C27 C23 C24 114.5(5) . . ?
N8 C16 C15 121.7(5) . . ?
N8 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
N7 C15 C16 122.7(5) . . ?
N7 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C26 C24 N11 109.5(4) . . ?
C26 C24 C25 110.3(5) . . ?
N11 C24 C25 105.4(4) . . ?
C26 C24 C23 117.2(5) . . ?
N11 C24 C23 100.0(4) . . ?
C25 C24 C23 113.2(5) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 N3 C5 112.3(4) . . ?
N4 N3 C0AA 122.2(4) . . ?
C5 N3 C0AA 125.5(4) . . ?
O2 N6 C8 125.3(4) . . ?
O2 N6 C9 121.9(4) . . ?
C8 N6 C9 112.7(4) . . ?
N1 C0AA C3 122.8(4) . . ?
N1 C0AA N3 116.2(4) . . ?
C3 C0AA N3 121.0(4) . . ?
C6 N4 N3 104.1(4) . . ?
C0AA N1 C1 115.6(4) . . ?
O1 N0AA C8 125.7(4) . . ?
O1 N0AA C10 121.4(4) . . ?
C8 N0AA C10 112.7(4) . . ?
N0AA C8 N6 109.8(4) . . ?
N0AA C8 C7 124.5(4) . . ?
N6 C8 C7 125.7(4) . . ?
C2 N2 C3 116.7(5) . . ?
C5 C7 C6 105.2(4) . . ?
C5 C7 C8 124.8(4) . . ?
C6 C7 C8 130.0(4) . . ?
N6 C9 C14 109.4(4) . . ?
N6 C9 C13 106.9(4) . . ?
C14 C9 C13 109.8(4) . . ?
N6 C9 C10 101.5(3) . . ?
C14 C9 C10 115.1(4) . . ?
C13 C9 C10 113.5(4) . . ?
N4 C6 C7 112.2(4) . . ?
N4 C6 H6 123.9 . . ?
C7 C6 H6 123.9 . . ?
C12 C10 N0AA 108.6(4) . . ?
C12 C10 C11 110.2(4) . . ?
N0AA C10 C11 105.2(4) . . ?
C12 C10 C9 116.0(4) . . ?
N0AA C10 C9 101.4(4) . . ?
C11 C10 C9 114.3(4) . . ?
N2 C3 C0AA 120.0(5) . . ?
N2 C3 H3 120.0 . . ?
C0AA C3 H3 120.0 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C2 C1 123.0(5) . . ?
N2 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
N3 C5 C7 106.2(4) . . ?
N3 C5 H5 126.9 . . ?
C7 C5 H5 126.9 . . ?
N1 C1 C2 122.0(5) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
C19 N9 N10 C20 -1.3(5) . . . . ?
C18 N9 N10 C20 179.8(4) . . . . ?
N10 N9 C19 C21 0.4(5) . . . . ?
C18 N9 C19 C21 179.2(4) . . . . ?
O4 N12 C22 N11 179.6(4) . . . . ?
C23 N12 C22 N11 6.2(6) . . . . ?
O4 N12 C22 C21 -2.7(8) . . . . ?
C23 N12 C22 C21 -176.2(5) . . . . ?
O3 N11 C22 N12 -179.4(4) . . . . ?
C24 N11 C22 N12 11.4(6) . . . . ?
O3 N11 C22 C21 2.9(8) . . . . ?
C24 N11 C22 C21 -166.4(5) . . . . ?
N9 C19 C21 C20 0.5(5) . . . . ?
N9 C19 C21 C22 178.4(4) . . . . ?
N12 C22 C21 C19 -175.3(5) . . . . ?
N11 C22 C21 C19 2.1(8) . . . . ?
N12 C22 C21 C20 2.1(8) . . . . ?
N11 C22 C21 C20 179.4(5) . . . . ?
C15 N7 C18 C17 0.6(7) . . . . ?
C15 N7 C18 N9 -179.4(4) . . . . ?
C19 N9 C18 N7 2.4(7) . . . . ?
N10 N9 C18 N7 -178.9(4) . . . . ?
C19 N9 C18 C17 -177.6(4) . . . . ?
N10 N9 C18 C17 1.1(6) . . . . ?
N9 N10 C20 C21 1.6(5) . . . . ?
C19 C21 C20 N10 -1.4(5) . . . . ?
C22 C21 C20 N10 -179.2(5) . . . . ?
C16 N8 C17 C18 -1.4(7) . . . . ?
N7 C18 C17 N8 0.1(8) . . . . ?
N9 C18 C17 N8 -179.9(4) . . . . ?
O4 N12 C23 C28 -74.1(6) . . . . ?
C22 N12 C23 C28 99.5(5) . . . . ?
O4 N12 C23 C27 45.5(7) . . . . ?
C22 N12 C23 C27 -140.8(5) . . . . ?
O4 N12 C23 C24 166.7(5) . . . . ?
C22 N12 C23 C24 -19.6(5) . . . . ?
C17 N8 C16 C15 2.0(8) . . . . ?
C18 N7 C15 C16 0.0(8) . . . . ?
N8 C16 C15 N7 -1.4(9) . . . . ?
O3 N11 C24 C26 44.2(7) . . . . ?
C22 N11 C24 C26 -146.3(5) . . . . ?
O3 N11 C24 C25 -74.5(6) . . . . ?
C22 N11 C24 C25 95.1(5) . . . . ?
O3 N11 C24 C23 167.9(4) . . . . ?
C22 N11 C24 C23 -22.5(5) . . . . ?
N12 C23 C24 C26 141.4(5) . . . . ?
C28 C23 C24 C26 28.3(7) . . . . ?
C27 C23 C24 C26 -100.7(6) . . . . ?
N12 C23 C24 N11 23.2(5) . . . . ?
C28 C23 C24 N11 -89.9(5) . . . . ?
C27 C23 C24 N11 141.1(5) . . . . ?
N12 C23 C24 C25 -88.4(5) . . . . ?
C28 C23 C24 C25 158.5(4) . . . . ?
C27 C23 C24 C25 29.5(6) . . . . ?
N4 N3 C0AA N1 179.0(4) . . . . ?
C5 N3 C0AA N1 0.6(7) . . . . ?
N4 N3 C0AA C3 -1.3(6) . . . . ?
C5 N3 C0AA C3 -179.7(4) . . . . ?
C5 N3 N4 C6 -0.8(5) . . . . ?
C0AA N3 N4 C6 -179.4(4) . . . . ?
C3 C0AA N1 C1 -0.9(7) . . . . ?
N3 C0AA N1 C1 178.9(4) . . . . ?
O1 N0AA C8 N6 -179.0(5) . . . . ?
C10 N0AA C8 N6 5.3(6) . . . . ?
O1 N0AA C8 C7 2.3(8) . . . . ?
C10 N0AA C8 C7 -173.4(4) . . . . ?
O2 N6 C8 N0AA -180.0(5) . . . . ?
C9 N6 C8 N0AA 4.2(6) . . . . ?
O2 N6 C8 C7 -1.3(8) . . . . ?
C9 N6 C8 C7 -177.1(4) . . . . ?
N0AA C8 C7 C5 1.8(8) . . . . ?
N6 C8 C7 C5 -176.6(5) . . . . ?
N0AA C8 C7 C6 -177.8(5) . . . . ?
N6 C8 C7 C6 3.8(8) . . . . ?
O2 N6 C9 C14 51.0(6) . . . . ?
C8 N6 C9 C14 -133.1(4) . . . . ?
O2 N6 C9 C13 -67.9(5) . . . . ?
C8 N6 C9 C13 108.1(4) . . . . ?
O2 N6 C9 C10 173.0(4) . . . . ?
C8 N6 C9 C10 -11.1(5) . . . . ?
N3 N4 C6 C7 0.6(5) . . . . ?
C5 C7 C6 N4 -0.3(5) . . . . ?
C8 C7 C6 N4 179.4(4) . . . . ?
O1 N0AA C10 C12 49.7(7) . . . . ?
C8 N0AA C10 C12 -134.4(5) . . . . ?
O1 N0AA C10 C11 -68.3(6) . . . . ?
C8 N0AA C10 C11 107.6(5) . . . . ?
O1 N0AA C10 C9 172.4(5) . . . . ?
C8 N0AA C10 C9 -11.7(5) . . . . ?
N6 C9 C10 C12 130.0(4) . . . . ?
C14 C9 C10 C12 -112.1(5) . . . . ?
C13 C9 C10 C12 15.6(6) . . . . ?
N6 C9 C10 N0AA 12.5(4) . . . . ?
C14 C9 C10 N0AA 130.5(4) . . . . ?
C13 C9 C10 N0AA -101.8(4) . . . . ?
N6 C9 C10 C11 -100.1(4) . . . . ?
C14 C9 C10 C11 17.9(6) . . . . ?
C13 C9 C10 C11 145.6(4) . . . . ?
C2 N2 C3 C0AA 0.4(7) . . . . ?
N1 C0AA C3 N2 0.2(7) . . . . ?
N3 C0AA C3 N2 -179.5(4) . . . . ?
C3 N2 C2 C1 -0.4(8) . . . . ?
N4 N3 C5 C7 0.6(5) . . . . ?
C0AA N3 C5 C7 179.2(4) . . . . ?
C6 C7 C5 N3 -0.2(5) . . . . ?
C8 C7 C5 N3 -179.9(4) . . . . ?
C0AA N1 C1 C2 0.9(8) . . . . ?
N2 C2 C1 N1 -0.3(9) . . . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.072



####################################################################### 
# 
# 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_complex4
_audit_block_doi                 10.5517/ccdc.csd.cc26p5ps
_database_code_depnum_ccdc_archive 'CCDC 2046145'
loop_
_audit_author_name
_audit_author_address
'Hongdao Li'
;Taiyuan Institute of Technology
China
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C79 H49 Cl3 Cu2 Dy2 F60 N12 O26'
_chemical_formula_sum            'C79 H49 Cl3 Cu2 Dy2 F60 N12 O26'
_chemical_formula_weight         3280.73

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'
Cl Cl 0.1484 0.1585 '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'

_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                   12.116(2)
_cell_length_b                   15.903(3)
_cell_length_c                   16.525(3)
_cell_angle_alpha                66.76(3)
_cell_angle_beta                 82.80(3)
_cell_angle_gamma                76.92(3)
_cell_volume                     2847.5(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9227
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      72.40

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_F_000             1596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_T_max  0.179
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     ?
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51436
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.342
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             10697
_reflns_number_gt                9226
_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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0600P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10697
_refine_ls_number_parameters     881
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2322
_refine_ls_wR_factor_gt          0.2283
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_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
Dy1 Dy 0.26376(5) 0.50582(4) 0.76779(4) 0.0586(2) Uani 1 1 d D . . . .
Cu1 Cu 0.61259(12) 0.01816(10) 0.82281(9) 0.0582(4) Uani 1 1 d . . . . .
F1 F 1.0385(8) 0.0489(9) 0.7536(7) 0.144(5) Uani 1 1 d D . . . .
F3 F 0.9301(14) 0.0729(15) 0.6469(9) 0.119(8) Uani 0.82(3) 1 d . . P A 1
F2 F 0.9209(10) 0.1643(8) 0.7026(8) 0.137(4) Uani 1 1 d . U . . .
F5 F 0.9257(7) -0.0977(6) 1.0519(5) 0.087(2) Uani 1 1 d . . . . .
F4 F 0.8717(7) -0.2100(5) 1.0385(5) 0.0761(19) Uani 1 1 d . . . . .
F6 F 0.7585(6) -0.1209(5) 1.0942(4) 0.0732(19) Uani 1 1 d . . . . .
F8 F 0.2283(6) -0.0993(6) 0.8822(5) 0.084(2) Uani 1 1 d . . . . .
F9 F 0.2955(6) -0.0852(5) 0.9881(4) 0.0661(17) Uani 1 1 d . . . . .
F7 F 0.3788(6) -0.1921(4) 0.9433(5) 0.0722(18) Uani 1 1 d . . . . .
F12 F 0.4823(7) 0.0318(5) 0.5653(5) 0.084(2) Uani 1 1 d . . . . .
F10 F 0.3110(6) 0.0843(5) 0.5926(4) 0.0706(18) Uani 1 1 d . . . . .
F11 F 0.4324(6) 0.1719(5) 0.5598(4) 0.0672(17) Uani 1 1 d . . . . .
F21 F 0.5861(7) 0.5035(5) 0.5592(6) 0.091(3) Uani 1 1 d . . . . .
F19 F 0.6360(6) 0.6231(6) 0.5630(6) 0.090(2) Uani 1 1 d . . . . .
F20 F 0.5305(8) 0.6390(6) 0.4649(5) 0.091(2) Uani 1 1 d . . . . .
F22 F 0.1867(13) 0.8617(8) 0.5871(14) 0.153(9) Uani 0.85(3) 1 d . . P B 1
F23 F 0.3424(11) 0.8793(7) 0.5895(14) 0.098(8) Uani 0.76(4) 1 d . . P B 1
F25 F 0.6003(6) 0.5486(6) 0.8713(6) 0.092(3) Uani 1 1 d . . . . .
F26 F 0.5199(6) 0.6917(5) 0.8381(5) 0.075(2) Uani 1 1 d . . . . .
F27 F 0.5234(6) 0.5975(5) 0.9715(4) 0.0652(16) Uani 1 1 d . . . . .
F28 F 0.0146(6) 0.7195(5) 0.8927(5) 0.077(2) Uani 1 1 d . . . . .
F30 F 0.1269(6) 0.7246(6) 0.9788(6) 0.086(2) Uani 1 1 d . . . . .
F29 F 0.0503(6) 0.6081(5) 1.0135(5) 0.078(2) Uani 1 1 d . . . . .
F16 F 0.0913(11) 0.6030(7) 0.4261(6) 0.131(4) Uani 1 1 d . . . . .
F17 F 0.2229(7) 0.6605(6) 0.4381(5) 0.088(2) Uani 1 1 d . . . . .
F18 F 0.0600(8) 0.6979(7) 0.4873(5) 0.112(3) Uani 1 1 d . . . . .
F13 F 0.3011(6) 0.2293(5) 0.6953(5) 0.079(2) Uani 1 1 d . . . . .
F14 F 0.1228(7) 0.2512(5) 0.7217(6) 0.088(2) Uani 1 1 d . . . . .
F15 F 0.1873(7) 0.2791(5) 0.5893(5) 0.083(2) Uani 1 1 d . . . . .
F24 F 0.2191(16) 0.8411(7) 0.7016(9) 0.190(8) Uani 1 1 d D . . . .
O1 O 0.6466(6) -0.1234(5) 0.7884(4) 0.0537(17) Uani 1 1 d . . . . .
O2 O 0.8823(6) -0.4076(5) 0.8420(4) 0.0558(18) Uani 1 1 d . . . . .
O3 O 0.7500(6) 0.0575(5) 0.7584(5) 0.0538(17) Uani 1 1 d . . . . .
O4 O 0.6918(6) -0.0490(5) 0.9336(4) 0.0485(15) Uani 1 1 d . . . . .
O5 O 0.5368(6) 0.0696(5) 0.7107(4) 0.0462(15) Uani 1 1 d . . . . .
O6 O 0.4818(6) -0.0345(4) 0.8872(4) 0.0453(14) Uani 1 1 d . . . . .
O7 O 0.2556(6) 0.6709(5) 0.7083(4) 0.0483(15) Uani 1 1 d . . . . .
O8 O 0.4131(6) 0.5347(5) 0.6610(4) 0.0485(15) Uani 1 1 d . . . . .
O9 O 0.1844(6) 0.5764(5) 0.6269(4) 0.0544(17) Uani 1 1 d . . . . .
O10 O 0.2332(6) 0.3886(5) 0.7241(4) 0.0490(15) Uani 1 1 d . . . . .
O11 O 0.4045(6) 0.5335(5) 0.8359(4) 0.0477(15) Uani 1 1 d . . . . .
O12 O 0.1658(5) 0.5762(4) 0.8657(4) 0.0448(14) Uani 1 1 d . . . . .
O13 O 0.0725(2) 0.4891(5) 0.7974(4) 0.0505(16) Uani 1 1 d D . . . .
H13A H 0.0588 0.4501 0.7773 0.076 Uiso 1 1 d R U . . .
H13B H 0.0301 0.5412 0.7673 0.076 Uiso 1 1 d R U . . .
N1 N 0.7215(7) -0.1877(5) 0.7744(5) 0.0450(17) Uani 1 1 d . . . . .
N2 N 0.8327(7) -0.3238(6) 0.7998(5) 0.0460(18) Uani 1 1 d . . . . .
N3 N 0.2706(7) 0.3782(5) 0.9230(5) 0.0459(18) Uani 1 1 d . . . . .
N4 N 0.3507(6) 0.2972(5) 0.9450(5) 0.0416(16) Uani 1 1 d . . . . .
N5 N 0.4308(6) 0.3488(5) 0.8029(5) 0.0414(16) Uani 1 1 d . . . . .
N6 N 0.5434(7) 0.1683(5) 0.8281(5) 0.0447(17) Uani 1 1 d . . . . .
C1 C 0.5556(8) 0.2404(7) 0.7525(6) 0.049(2) Uani 1 1 d . . . . .
H1 H 0.6037 0.2298 0.7076 0.059 Uiso 1 1 calc R U . . .
C2 C 0.4982(8) 0.3302(7) 0.7396(7) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.5070 0.3784 0.6857 0.056 Uiso 1 1 calc R U . . .
C3 C 0.4771(8) 0.1863(7) 0.8907(6) 0.046(2) Uani 1 1 d . . . . .
H3 H 0.4673 0.1381 0.9442 0.056 Uiso 1 1 calc R U . . .
C4 C 0.4211(8) 0.2776(7) 0.8775(6) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.3476(8) 0.2476(7) 1.0315(6) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.3936 0.1902 1.0605 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2656(8) 0.2953(7) 1.0703(6) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.2208(8) 0.3766(7) 0.9986(6) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.1626 0.4236 1.0044 0.055 Uiso 1 1 calc R U . . .
C8 C 0.7638(8) -0.2697(7) 0.8371(6) 0.044(2) Uani 1 1 d . . . . .
C9 C 0.8546(9) -0.2709(6) 0.7033(6) 0.051(2) Uani 1 1 d D . . . .
C10 C 0.7504(9) -0.1865(7) 0.6839(6) 0.051(2) Uani 1 1 d . . . . .
C11 C 0.9693(9) -0.2431(9) 0.6926(7) 0.065(3) Uani 1 1 d . . . . .
H11A H 0.9679 -0.2047 0.7255 0.098 Uiso 1 1 calc R U . . .
H11B H 0.9855 -0.2088 0.6314 0.098 Uiso 1 1 calc R U . . .
H11C H 1.0271 -0.2981 0.7142 0.098 Uiso 1 1 calc R U . . .
C12 C 0.8561(11) -0.3345(7) 0.6535(7) 0.068(3) Uani 1 1 d D . . . .
H12A H 0.9121 -0.3903 0.6772 0.101 Uiso 1 1 calc R U . . .
H12B H 0.8742 -0.3025 0.5922 0.101 Uiso 1 1 calc R U . . .
H12C H 0.7828 -0.3505 0.6599 0.101 Uiso 1 1 calc R U . . .
C13 C 0.6488(9) -0.2045(9) 0.6526(7) 0.060(3) Uani 1 1 d . . . . .
H13C H 0.6333 -0.2643 0.6914 0.090 Uiso 1 1 calc R U . . .
H13D H 0.6649 -0.2036 0.5940 0.090 Uiso 1 1 calc R U . . .
H13E H 0.5840 -0.1569 0.6527 0.090 Uiso 1 1 calc R U . . .
C14 C 0.7776(10) -0.0931(8) 0.6227(7) 0.061(3) Uani 1 1 d . . . . .
H14A H 0.7099 -0.0459 0.6140 0.092 Uiso 1 1 calc R U . . .
H14B H 0.8066 -0.0963 0.5670 0.092 Uiso 1 1 calc R U . . .
H14C H 0.8335 -0.0778 0.6482 0.092 Uiso 1 1 calc R U . . .
C15 C 0.9376(11) 0.0730(11) 0.7223(9) 0.077(3) Uani 1 1 d D U . . .
C16 C 0.8449(9) 0.0342(8) 0.7903(8) 0.057(3) Uani 1 1 d . . . . .
C17 C 0.8760(10) -0.0221(8) 0.8741(8) 0.062(3) Uani 1 1 d . . . . .
H17 H 0.9518 -0.0364 0.8878 0.074 Uiso 1 1 calc R U . . .
C18 C 0.7959(9) -0.0585(7) 0.9397(7) 0.050(2) Uani 1 1 d . . . . .
C19 C 0.8379(10) -0.1214(8) 1.0323(8) 0.059(3) Uani 1 1 d . . . . .
C20 C 0.4172(10) 0.0851(7) 0.6030(7) 0.054(2) Uani 1 1 d . . . . .
C21 C 0.4454(9) 0.0496(7) 0.7001(6) 0.050(2) Uani 1 1 d . . . . .
C22 C 0.3775(9) -0.0021(7) 0.7630(6) 0.049(2) Uani 1 1 d . . . . .
H22 H 0.3132 -0.0121 0.7454 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3993(8) -0.0406(7) 0.8517(6) 0.046(2) Uani 1 1 d . . . . .
C24 C 0.3225(9) -0.1036(7) 0.9165(7) 0.054(2) Uani 1 1 d . . . . .
C25 C 0.2027(10) 0.2852(8) 0.6650(8) 0.062(3) Uani 1 1 d . . . . .
C26 C 0.2024(8) 0.3849(8) 0.6576(7) 0.055(3) Uani 1 1 d . . . . .
C27 C 0.1701(9) 0.4581(8) 0.5786(7) 0.059(3) Uani 1 1 d . . . . .
H27 H 0.1512 0.4458 0.5321 0.070 Uiso 1 1 calc R U . . .
C28 C 0.1661(8) 0.5497(8) 0.5688(7) 0.054(2) Uani 1 1 d . . . . .
C29 C 0.1338(11) 0.6267(10) 0.4808(8) 0.069(3) Uani 1 1 d . . . . .
C30 C 0.5513(10) 0.5917(8) 0.5483(8) 0.063(3) Uani 1 1 d . . . . .
C31 C 0.4471(9) 0.6070(8) 0.6092(7) 0.054(2) Uani 1 1 d . . . . .
C32 C 0.4054(10) 0.6979(8) 0.5994(8) 0.064(3) Uani 1 1 d . . . . .
H32 H 0.4399 0.7448 0.5581 0.077 Uiso 1 1 calc R U . . .
C33 C 0.3112(9) 0.7216(8) 0.6509(7) 0.055(2) Uani 1 1 d . . . . .
C34 C 0.2740(11) 0.8271(9) 0.6303(9) 0.076(4) Uani 1 1 d D . . . .
C35 C 0.5126(9) 0.6049(8) 0.8897(8) 0.058(3) Uani 1 1 d . . . . .
C36 C 0.3987(8) 0.5839(7) 0.8774(7) 0.048(2) Uani 1 1 d . . . . .
C37 C 0.3042(9) 0.6295(7) 0.9121(7) 0.053(2) Uani 1 1 d . . . . .
H37 H 0.3141 0.6660 0.9418 0.064 Uiso 1 1 calc R U . . .
C38 C 0.1961(8) 0.6208(7) 0.9026(6) 0.047(2) Uani 1 1 d . . . . .
C39 C 0.0968(9) 0.6712(8) 0.9463(7) 0.053(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2870(9) 0.5387(7) 0.2804(7) 0.117(3) Uani 0.5 1 d . U P . .
Cl2 Cl 0.2985(9) 0.6833(8) 0.1174(6) 0.116(3) Uani 0.5 1 d D U P . .
Cl3 Cl 0.0798(8) 0.6496(9) 0.2127(7) 0.126(4) Uani 0.5 1 d . U P . .
C40 C 0.219(2) 0.618(2) 0.1892(15) 0.108(10) Uani 0.5 1 d D U P . .
H40 H 0.2120 0.5775 0.1595 0.129 Uiso 0.5 1 d R U P . .
F3A F 0.978(3) 0.010(4) 0.682(3) 0.088(14) Uani 0.18(3) 1 d D U P A 2
F23A F 0.3607(19) 0.855(3) 0.655(3) 0.094(16) Uani 0.24(4) 1 d D U P B 2
F22A F 0.278(5) 0.881(3) 0.553(3) 0.062(18) Uani 0.15(3) 1 d . U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O8 2.352(7) . ?
Dy1 O13 2.3603(11) . ?
Dy1 O10 2.361(7) . ?
Dy1 O11 2.362(7) . ?
Dy1 O9 2.370(7) . ?
Dy1 O12 2.371(6) . ?
Dy1 O7 2.396(7) . ?
Dy1 N3 2.564(8) . ?
Dy1 N5 2.745(8) . ?
Cu1 O3 1.948(7) . ?
Cu1 O6 1.954(7) . ?
Cu1 O5 1.958(7) . ?
Cu1 O4 1.962(7) . ?
Cu1 N6 2.377(8) . ?
F1 C15 1.303(16) . ?
F3 C15 1.262(18) . ?
F2 C15 1.329(18) . ?
F5 C19 1.320(13) . ?
F4 C19 1.341(13) . ?
F6 C19 1.315(13) . ?
F8 C24 1.314(13) . ?
F9 C24 1.313(12) . ?
F7 C24 1.338(12) . ?
F12 C20 1.311(12) . ?
F10 C20 1.323(13) . ?
F11 C20 1.324(12) . ?
F21 C30 1.316(13) . ?
F19 C30 1.323(14) . ?
F20 C30 1.309(14) . ?
F22 C34 1.243(18) . ?
F23 C34 1.250(16) . ?
F25 C35 1.314(13) . ?
F26 C35 1.322(13) . ?
F27 C35 1.332(13) . ?
F28 C39 1.306(13) . ?
F30 C39 1.301(12) . ?
F29 C39 1.333(12) . ?
F16 C29 1.302(15) . ?
F17 C29 1.313(14) . ?
F18 C29 1.305(16) . ?
F13 C25 1.334(13) . ?
F14 C25 1.311(14) . ?
F15 C25 1.330(14) . ?
F24 C34 1.351(9) . ?
O1 N1 1.280(10) . ?
O2 N2 1.277(10) . ?
O3 C16 1.241(13) . ?
O4 C18 1.247(12) . ?
O5 C21 1.268(12) . ?
O6 C23 1.261(12) . ?
O7 C33 1.219(12) . ?
O8 C31 1.254(12) . ?
O9 C28 1.251(13) . ?
O10 C26 1.232(13) . ?
O11 C36 1.230(12) . ?
O12 C38 1.235(12) . ?
O13 H13A 0.8632 . ?
O13 H13B 0.8629 . ?
N1 C8 1.342(12) . ?
N1 C10 1.485(12) . ?
N2 C8 1.336(12) . ?
N2 C9 1.502(12) . ?
N3 C7 1.311(12) . ?
N3 N4 1.373(11) . ?
N4 C5 1.334(12) . ?
N4 C4 1.408(12) . ?
N5 C4 1.319(12) . ?
N5 C2 1.331(12) . ?
N6 C3 1.311(12) . ?
N6 C1 1.341(12) . ?
C1 C2 1.384(14) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.398(14) . ?
C3 H3 0.9300 . ?
C5 C6 1.362(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.417(13) . ?
C6 C8 1.440(13) 2_657 ?
C7 H7 0.9300 . ?
C8 C6 1.440(13) 2_657 ?
C9 C11 1.521(15) . ?
C9 C12 1.5316(11) . ?
C9 C10 1.579(14) . ?
C10 C14 1.513(15) . ?
C10 C13 1.517(15) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13C 0.9600 . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 F3A 1.384(10) . ?
C15 C16 1.535(15) . ?
C16 C17 1.365(16) . ?
C17 C18 1.395(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.536(15) . ?
C20 C21 1.532(13) . ?
C21 C22 1.361(14) . ?
C22 C23 1.382(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.530(14) . ?
C25 C26 1.540(16) . ?
C26 C27 1.391(16) . ?
C27 C28 1.391(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.513(16) . ?
C30 C31 1.550(15) . ?
C31 C32 1.371(15) . ?
C32 C33 1.408(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.541(16) . ?
C34 F22A 1.23(5) . ?
C34 F23A 1.383(10) . ?
C35 C36 1.545(15) . ?
C36 C37 1.397(14) . ?
C37 C38 1.382(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.554(14) . ?
Cl1 C40 1.70(3) . ?
Cl2 C40 1.610(10) . ?
Cl3 C40 1.69(3) . ?
C40 H40 0.9801 . ?

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
O8 Dy1 O13 146.5(2) . . ?
O8 Dy1 O10 89.7(2) . . ?
O13 Dy1 O10 70.0(2) . . ?
O8 Dy1 O11 75.0(2) . . ?
O13 Dy1 O11 137.4(2) . . ?
O10 Dy1 O11 138.6(2) . . ?
O8 Dy1 O9 72.0(2) . . ?
O13 Dy1 O9 76.2(2) . . ?
O10 Dy1 O9 70.8(2) . . ?
O11 Dy1 O9 135.2(2) . . ?
O8 Dy1 O12 135.9(2) . . ?
O13 Dy1 O12 66.5(2) . . ?
O10 Dy1 O12 133.9(2) . . ?
O11 Dy1 O12 73.8(2) . . ?
O9 Dy1 O12 111.7(2) . . ?
O8 Dy1 O7 73.3(2) . . ?
O13 Dy1 O7 104.7(2) . . ?
O10 Dy1 O7 139.5(2) . . ?
O11 Dy1 O7 73.0(2) . . ?
O9 Dy1 O7 69.0(2) . . ?
O12 Dy1 O7 68.3(2) . . ?
O8 Dy1 N3 127.7(2) . . ?
O13 Dy1 N3 78.0(2) . . ?
O10 Dy1 N3 84.3(2) . . ?
O11 Dy1 N3 76.0(2) . . ?
O9 Dy1 N3 148.8(2) . . ?
O12 Dy1 N3 72.6(2) . . ?
O7 Dy1 N3 135.2(2) . . ?
O8 Dy1 N5 70.0(2) . . ?
O13 Dy1 N5 119.0(2) . . ?
O10 Dy1 N5 63.2(2) . . ?
O11 Dy1 N5 75.3(2) . . ?
O9 Dy1 N5 119.0(2) . . ?
O12 Dy1 N5 128.9(2) . . ?
O7 Dy1 N5 136.3(2) . . ?
N3 Dy1 N5 61.0(2) . . ?
O3 Cu1 O6 173.9(3) . . ?
O3 Cu1 O5 89.0(3) . . ?
O6 Cu1 O5 91.8(3) . . ?
O3 Cu1 O4 91.9(3) . . ?
O6 Cu1 O4 86.5(3) . . ?
O5 Cu1 O4 172.6(3) . . ?
O3 Cu1 N6 90.8(3) . . ?
O6 Cu1 N6 95.3(3) . . ?
O5 Cu1 N6 85.4(3) . . ?
O4 Cu1 N6 101.9(3) . . ?
C16 O3 Cu1 125.0(7) . . ?
C18 O4 Cu1 124.0(6) . . ?
C21 O5 Cu1 124.2(6) . . ?
C23 O6 Cu1 124.7(6) . . ?
C33 O7 Dy1 133.2(7) . . ?
C31 O8 Dy1 134.2(7) . . ?
C28 O9 Dy1 136.5(7) . . ?
C26 O10 Dy1 136.7(7) . . ?
C36 O11 Dy1 131.3(6) . . ?
C38 O12 Dy1 131.8(6) . . ?
Dy1 O13 H13A 110.8 . . ?
Dy1 O13 H13B 108.6 . . ?
H13A O13 H13B 103.7 . . ?
O1 N1 C8 124.6(8) . . ?
O1 N1 C10 121.3(8) . . ?
C8 N1 C10 112.7(8) . . ?
O2 N2 C8 124.4(8) . . ?
O2 N2 C9 123.8(7) . . ?
C8 N2 C9 111.5(8) . . ?
C7 N3 N4 104.3(8) . . ?
C7 N3 Dy1 132.6(7) . . ?
N4 N3 Dy1 122.2(6) . . ?
C5 N4 N3 111.4(7) . . ?
C5 N4 C4 129.7(8) . . ?
N3 N4 C4 118.9(8) . . ?
C4 N5 C2 116.7(8) . . ?
C4 N5 Dy1 117.7(6) . . ?
C2 N5 Dy1 122.2(6) . . ?
C3 N6 C1 117.4(8) . . ?
C3 N6 Cu1 125.9(6) . . ?
C1 N6 Cu1 115.3(6) . . ?
N6 C1 C2 121.6(9) . . ?
N6 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
N5 C2 C1 121.1(9) . . ?
N5 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
N6 C3 C4 120.5(9) . . ?
N6 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
N5 C4 C3 122.6(9) . . ?
N5 C4 N4 116.8(8) . . ?
C3 C4 N4 120.6(9) . . ?
N4 C5 C6 108.4(8) . . ?
N4 C5 H5 125.8 . . ?
C6 C5 H5 125.8 . . ?
C5 C6 C7 103.6(8) . . ?
C5 C6 C8 127.4(9) . 2_657 ?
C7 C6 C8 128.9(9) . 2_657 ?
N3 C7 C6 112.3(9) . . ?
N3 C7 H7 123.9 . . ?
C6 C7 H7 123.9 . . ?
N2 C8 N1 109.5(8) . . ?
N2 C8 C6 126.0(9) . 2_657 ?
N1 C8 C6 124.4(9) . 2_657 ?
N2 C9 C11 107.7(8) . . ?
N2 C9 C12 108.7(8) . . ?
C11 C9 C12 110.4(9) . . ?
N2 C9 C10 100.6(7) . . ?
C11 C9 C10 114.2(8) . . ?
C12 C9 C10 114.4(8) . . ?
N1 C10 C14 110.5(8) . . ?
N1 C10 C13 107.6(8) . . ?
C14 C10 C13 110.3(9) . . ?
N1 C10 C9 100.0(7) . . ?
C14 C10 C9 114.8(9) . . ?
C13 C10 C9 113.0(9) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13C 109.5 . . ?
C10 C13 H13D 109.5 . . ?
H13C C13 H13D 109.5 . . ?
C10 C13 H13E 109.5 . . ?
H13C C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F3 C15 F1 117.4(13) . . ?
F3 C15 F2 99.8(15) . . ?
F1 C15 F2 99.1(13) . . ?
F1 C15 F3A 85.4(9) . . ?
F2 C15 F3A 139(3) . . ?
F3 C15 C16 114.9(12) . . ?
F1 C15 C16 114.4(11) . . ?
F2 C15 C16 108.2(11) . . ?
F3A C15 C16 106(3) . . ?
O3 C16 C17 129.0(10) . . ?
O3 C16 C15 113.0(10) . . ?
C17 C16 C15 118.0(11) . . ?
C16 C17 C18 121.1(10) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
O4 C18 C17 128.7(10) . . ?
O4 C18 C19 113.4(9) . . ?
C17 C18 C19 117.9(10) . . ?
F6 C19 F5 107.4(9) . . ?
F6 C19 F4 107.3(9) . . ?
F5 C19 F4 106.4(10) . . ?
F6 C19 C18 112.4(9) . . ?
F5 C19 C18 112.8(9) . . ?
F4 C19 C18 110.2(9) . . ?
F12 C20 F10 107.0(9) . . ?
F12 C20 F11 108.6(9) . . ?
F10 C20 F11 107.0(9) . . ?
F12 C20 C21 109.9(9) . . ?
F10 C20 C21 112.7(9) . . ?
F11 C20 C21 111.3(9) . . ?
O5 C21 C22 127.8(9) . . ?
O5 C21 C20 112.9(9) . . ?
C22 C21 C20 119.2(10) . . ?
C21 C22 C23 123.2(10) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
O6 C23 C22 127.1(9) . . ?
O6 C23 C24 113.6(8) . . ?
C22 C23 C24 119.2(9) . . ?
F9 C24 F8 108.2(9) . . ?
F9 C24 F7 106.0(9) . . ?
F8 C24 F7 107.8(9) . . ?
F9 C24 C23 112.3(8) . . ?
F8 C24 C23 113.4(9) . . ?
F7 C24 C23 108.8(9) . . ?
F14 C25 F15 107.9(10) . . ?
F14 C25 F13 107.0(10) . . ?
F15 C25 F13 107.4(9) . . ?
F14 C25 C26 109.9(9) . . ?
F15 C25 C26 114.3(10) . . ?
F13 C25 C26 110.1(9) . . ?
O10 C26 C27 128.2(11) . . ?
O10 C26 C25 114.0(10) . . ?
C27 C26 C25 117.8(10) . . ?
C26 C27 C28 120.3(10) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
O9 C28 C27 126.4(10) . . ?
O9 C28 C29 115.2(10) . . ?
C27 C28 C29 118.3(10) . . ?
F16 C29 F18 105.1(12) . . ?
F16 C29 F17 104.9(11) . . ?
F18 C29 F17 105.7(11) . . ?
F16 C29 C28 116.0(11) . . ?
F18 C29 C28 113.6(10) . . ?
F17 C29 C28 110.7(10) . . ?
F20 C30 F21 107.5(10) . . ?
F20 C30 F19 105.3(9) . . ?
F21 C30 F19 109.0(11) . . ?
F20 C30 C31 112.0(10) . . ?
F21 C30 C31 112.6(9) . . ?
F19 C30 C31 110.1(9) . . ?
O8 C31 C32 128.9(10) . . ?
O8 C31 C30 115.8(9) . . ?
C32 C31 C30 115.2(9) . . ?
C31 C32 C33 121.2(10) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
O7 C33 C32 129.2(10) . . ?
O7 C33 C34 116.4(9) . . ?
C32 C33 C34 114.4(9) . . ?
F22 C34 F23 104.9(15) . . ?
F22A C34 F24 130(2) . . ?
F22 C34 F24 91.8(14) . . ?
F23 C34 F24 115.9(12) . . ?
F22A C34 F23A 94(4) . . ?
F24 C34 F23A 83.2(8) . . ?
F22A C34 C33 118(2) . . ?
F22 C34 C33 112.3(12) . . ?
F23 C34 C33 118.7(11) . . ?
F24 C34 C33 109.9(10) . . ?
F23A C34 C33 107(2) . . ?
F25 C35 F26 108.5(10) . . ?
F25 C35 F27 106.9(10) . . ?
F26 C35 F27 106.0(9) . . ?
F25 C35 C36 112.4(9) . . ?
F26 C35 C36 110.1(9) . . ?
F27 C35 C36 112.7(9) . . ?
O11 C36 C37 130.2(10) . . ?
O11 C36 C35 115.7(9) . . ?
C37 C36 C35 114.0(9) . . ?
C38 C37 C36 120.5(9) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
O12 C38 C37 129.3(10) . . ?
O12 C38 C39 113.9(9) . . ?
C37 C38 C39 116.7(9) . . ?
F30 C39 F28 109.1(10) . . ?
F30 C39 F29 106.1(9) . . ?
F28 C39 F29 105.1(9) . . ?
F30 C39 C38 114.2(9) . . ?
F28 C39 C38 112.1(8) . . ?
F29 C39 C38 109.6(9) . . ?
Cl2 C40 Cl3 127(2) . . ?
Cl2 C40 Cl1 114.3(17) . . ?
Cl3 C40 Cl1 111.1(11) . . ?
Cl2 C40 H40 100.1 . . ?
Cl3 C40 H40 97.7 . . ?
Cl1 C40 H40 100.1 . . ?

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
C7 N3 N4 C5 1.0(10) . . . . ?
Dy1 N3 N4 C5 171.3(6) . . . . ?
C7 N3 N4 C4 -179.5(8) . . . . ?
Dy1 N3 N4 C4 -9.2(10) . . . . ?
C3 N6 C1 C2 -1.8(14) . . . . ?
Cu1 N6 C1 C2 165.6(8) . . . . ?
C4 N5 C2 C1 -0.4(14) . . . . ?
Dy1 N5 C2 C1 -159.1(7) . . . . ?
N6 C1 C2 N5 1.7(15) . . . . ?
C1 N6 C3 C4 0.6(14) . . . . ?
Cu1 N6 C3 C4 -165.2(7) . . . . ?
C2 N5 C4 C3 -0.7(13) . . . . ?
Dy1 N5 C4 C3 159.0(7) . . . . ?
C2 N5 C4 N4 179.3(8) . . . . ?
Dy1 N5 C4 N4 -21.0(10) . . . . ?
N6 C3 C4 N5 0.6(15) . . . . ?
N6 C3 C4 N4 -179.4(8) . . . . ?
C5 N4 C4 N5 -160.2(9) . . . . ?
N3 N4 C4 N5 20.3(12) . . . . ?
C5 N4 C4 C3 19.8(15) . . . . ?
N3 N4 C4 C3 -159.6(8) . . . . ?
N3 N4 C5 C6 -0.9(10) . . . . ?
C4 N4 C5 C6 179.6(9) . . . . ?
N4 C5 C6 C7 0.4(10) . . . . ?
N4 C5 C6 C8 -177.2(9) . . . 2_657 ?
N4 N3 C7 C6 -0.7(10) . . . . ?
Dy1 N3 C7 C6 -169.5(6) . . . . ?
C5 C6 C7 N3 0.2(11) . . . . ?
C8 C6 C7 N3 177.7(9) 2_657 . . . ?
O2 N2 C8 N1 -177.1(8) . . . . ?
C9 N2 C8 N1 9.0(11) . . . . ?
O2 N2 C8 C6 0.4(15) . . . 2_657 ?
C9 N2 C8 C6 -173.4(9) . . . 2_657 ?
O1 N1 C8 N2 174.7(8) . . . . ?
C10 N1 C8 N2 7.8(11) . . . . ?
O1 N1 C8 C6 -2.9(15) . . . 2_657 ?
C10 N1 C8 C6 -169.8(9) . . . 2_657 ?
O2 N2 C9 C11 -74.3(11) . . . . ?
C8 N2 C9 C11 99.6(10) . . . . ?
O2 N2 C9 C12 45.3(12) . . . . ?
C8 N2 C9 C12 -140.8(9) . . . . ?
O2 N2 C9 C10 165.8(9) . . . . ?
C8 N2 C9 C10 -20.3(10) . . . . ?
O1 N1 C10 C14 51.7(12) . . . . ?
C8 N1 C10 C14 -140.9(9) . . . . ?
O1 N1 C10 C13 -68.8(11) . . . . ?
C8 N1 C10 C13 98.7(10) . . . . ?
O1 N1 C10 C9 173.1(8) . . . . ?
C8 N1 C10 C9 -19.5(10) . . . . ?
N2 C9 C10 N1 22.0(9) . . . . ?
C11 C9 C10 N1 -93.1(9) . . . . ?
C12 C9 C10 N1 138.3(9) . . . . ?
N2 C9 C10 C14 140.2(9) . . . . ?
C11 C9 C10 C14 25.2(12) . . . . ?
C12 C9 C10 C14 -103.4(11) . . . . ?
N2 C9 C10 C13 -92.1(9) . . . . ?
C11 C9 C10 C13 152.8(9) . . . . ?
C12 C9 C10 C13 24.2(12) . . . . ?
Cu1 O3 C16 C17 -0.1(17) . . . . ?
Cu1 O3 C16 C15 177.6(8) . . . . ?
F3 C15 C16 O3 -39.2(19) . . . . ?
F1 C15 C16 O3 -179.3(13) . . . . ?
F2 C15 C16 O3 71.3(14) . . . . ?
F3A C15 C16 O3 -87(2) . . . . ?
F3 C15 C16 C17 138.8(16) . . . . ?
F1 C15 C16 C17 -1.4(19) . . . . ?
F2 C15 C16 C17 -110.7(14) . . . . ?
F3A C15 C16 C17 91(2) . . . . ?
O3 C16 C17 C18 -4(2) . . . . ?
C15 C16 C17 C18 178.8(11) . . . . ?
Cu1 O4 C18 C17 3.5(15) . . . . ?
Cu1 O4 C18 C19 -174.8(6) . . . . ?
C16 C17 C18 O4 1.7(19) . . . . ?
C16 C17 C18 C19 179.9(10) . . . . ?
O4 C18 C19 F6 -27.4(13) . . . . ?
C17 C18 C19 F6 154.1(10) . . . . ?
O4 C18 C19 F5 -149.0(10) . . . . ?
C17 C18 C19 F5 32.5(14) . . . . ?
O4 C18 C19 F4 92.2(11) . . . . ?
C17 C18 C19 F4 -86.3(12) . . . . ?
Cu1 O5 C21 C22 6.8(14) . . . . ?
Cu1 O5 C21 C20 -169.2(6) . . . . ?
F12 C20 C21 O5 75.8(11) . . . . ?
F10 C20 C21 O5 -164.9(8) . . . . ?
F11 C20 C21 O5 -44.6(12) . . . . ?
F12 C20 C21 C22 -100.6(12) . . . . ?
F10 C20 C21 C22 18.7(13) . . . . ?
F11 C20 C21 C22 139.0(10) . . . . ?
O5 C21 C22 C23 1.2(17) . . . . ?
C20 C21 C22 C23 176.9(9) . . . . ?
Cu1 O6 C23 C22 -8.6(14) . . . . ?
Cu1 O6 C23 C24 167.0(6) . . . . ?
C21 C22 C23 O6 -0.2(16) . . . . ?
C21 C22 C23 C24 -175.5(9) . . . . ?
O6 C23 C24 F9 47.8(12) . . . . ?
C22 C23 C24 F9 -136.3(10) . . . . ?
O6 C23 C24 F8 170.8(9) . . . . ?
C22 C23 C24 F8 -13.2(14) . . . . ?
O6 C23 C24 F7 -69.3(11) . . . . ?
C22 C23 C24 F7 106.7(11) . . . . ?
Dy1 O10 C26 C27 -1.6(17) . . . . ?
Dy1 O10 C26 C25 177.4(7) . . . . ?
F14 C25 C26 O10 68.8(12) . . . . ?
F15 C25 C26 O10 -169.8(9) . . . . ?
F13 C25 C26 O10 -48.8(13) . . . . ?
F14 C25 C26 C27 -112.1(12) . . . . ?
F15 C25 C26 C27 9.3(14) . . . . ?
F13 C25 C26 C27 130.3(11) . . . . ?
O10 C26 C27 C28 -2.4(17) . . . . ?
C25 C26 C27 C28 178.7(10) . . . . ?
Dy1 O9 C28 C27 13.6(17) . . . . ?
Dy1 O9 C28 C29 -168.1(7) . . . . ?
C26 C27 C28 O9 -3.4(17) . . . . ?
C26 C27 C28 C29 178.2(10) . . . . ?
O9 C28 C29 F16 -165.9(12) . . . . ?
C27 C28 C29 F16 12.7(17) . . . . ?
O9 C28 C29 F18 -43.8(15) . . . . ?
C27 C28 C29 F18 134.7(12) . . . . ?
O9 C28 C29 F17 74.9(13) . . . . ?
C27 C28 C29 F17 -106.6(12) . . . . ?
Dy1 O8 C31 C32 1.4(18) . . . . ?
Dy1 O8 C31 C30 -179.3(7) . . . . ?
F20 C30 C31 O8 123.4(10) . . . . ?
F21 C30 C31 O8 2.1(15) . . . . ?
F19 C30 C31 O8 -119.8(11) . . . . ?
F20 C30 C31 C32 -57.2(14) . . . . ?
F21 C30 C31 C32 -178.6(11) . . . . ?
F19 C30 C31 C32 59.6(14) . . . . ?
O8 C31 C32 C33 0(2) . . . . ?
C30 C31 C32 C33 -179.7(11) . . . . ?
Dy1 O7 C33 C32 -1.8(18) . . . . ?
Dy1 O7 C33 C34 177.7(8) . . . . ?
C31 C32 C33 O7 1(2) . . . . ?
C31 C32 C33 C34 -178.9(12) . . . . ?
O7 C33 C34 F22A -141(4) . . . . ?
C32 C33 C34 F22A 38(4) . . . . ?
O7 C33 C34 F22 -75.1(16) . . . . ?
C32 C33 C34 F22 104.5(15) . . . . ?
O7 C33 C34 F23 162.2(15) . . . . ?
C32 C33 C34 F23 -18(2) . . . . ?
O7 C33 C34 F24 25.6(18) . . . . ?
C32 C33 C34 F24 -154.9(14) . . . . ?
O7 C33 C34 F23A 114.3(18) . . . . ?
C32 C33 C34 F23A -66.1(18) . . . . ?
Dy1 O11 C36 C37 13.0(16) . . . . ?
Dy1 O11 C36 C35 -163.5(7) . . . . ?
F25 C35 C36 O11 -14.6(14) . . . . ?
F26 C35 C36 O11 106.3(11) . . . . ?
F27 C35 C36 O11 -135.5(10) . . . . ?
F25 C35 C36 C37 168.3(10) . . . . ?
F26 C35 C36 C37 -70.7(12) . . . . ?
F27 C35 C36 C37 47.4(13) . . . . ?
O11 C36 C37 C38 0.5(18) . . . . ?
C35 C36 C37 C38 177.1(9) . . . . ?
Dy1 O12 C38 C37 -13.8(16) . . . . ?
Dy1 O12 C38 C39 168.2(6) . . . . ?
C36 C37 C38 O12 -0.1(17) . . . . ?
C36 C37 C38 C39 177.8(9) . . . . ?
O12 C38 C39 F30 -174.5(9) . . . . ?
C37 C38 C39 F30 7.3(14) . . . . ?
O12 C38 C39 F28 -49.7(12) . . . . ?
C37 C38 C39 F28 132.1(10) . . . . ?
O12 C38 C39 F29 66.6(11) . . . . ?
C37 C38 C39 F29 -111.6(10) . . . . ?

_refine_diff_density_max         1.881
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.204



####################################################################### 
# 
# 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_complex3
_audit_block_doi                 10.5517/ccdc.csd.cc26p5mq
_database_code_depnum_ccdc_archive 'CCDC 2046143'
loop_
_audit_author_name
_audit_author_address
'Hongdao Li'
;Taiyuan Institute of Technology
China
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C79 H49 Cl3 Cu2 F60 N12 O26 Tb2'
_chemical_formula_sum            'C79 H49 Cl3 Cu2 F60 N12 O26 Tb2'
_chemical_formula_weight         3273.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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                   12.1326(8)
_cell_length_b                   15.9109(10)
_cell_length_c                   16.5448(10)
_cell_angle_alpha                66.630(3)
_cell_angle_beta                 82.789(3)
_cell_angle_gamma                76.887(3)
_cell_volume                     2853.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9172
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      74.64

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_F_000             1594
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    8.624
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_T_max  0.252
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60030
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.912
_diffrn_reflns_theta_max         72.097
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11208
_reflns_number_gt                10246
_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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1000P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11208
_refine_ls_number_parameters     852
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.1862
_refine_ls_wR_factor_gt          0.1831
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.000
_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
Tb1 Tb 0.73664(3) 0.49381(2) 0.23248(2) 0.05021(13) Uani 1 1 d . . . . .
Cu3 Cu 0.38772(8) 0.98200(6) 0.17714(6) 0.0540(2) Uani 1 1 d . . . . .
F11 F 0.0646(8) 0.9353(9) 0.3495(6) 0.193(5) Uani 1 1 d . . . . .
O5 O 0.3083(4) 1.0497(3) 0.0666(3) 0.0568(10) Uani 1 1 d . . . . .
F12 F 0.0799(7) 0.8347(6) 0.2982(6) 0.151(3) Uani 1 1 d . U . . .
F6 F 0.5674(4) 0.8284(3) 0.4407(3) 0.0760(11) Uani 1 1 d . . . . .
C39 C 0.0618(8) 0.9269(8) 0.2764(6) 0.091(3) Uani 1 1 d . U . . .
O9 O 0.5959(4) 0.4661(3) 0.1638(3) 0.0561(10) Uani 1 1 d . . . . .
O3 O 0.5186(4) 1.0347(3) 0.1121(3) 0.0545(9) Uani 1 1 d . . . . .
O13 O 0.9299(4) 0.5110(3) 0.2037(3) 0.0585(10) Uani 1 1 d . . . . .
H13A H 0.9336 0.5708 0.1770 0.088 Uiso 1 1 d R U . . .
H13B H 0.9622 0.4866 0.1648 0.088 Uiso 1 1 d R U . . .
O4 O 0.4637(4) 0.9307(3) 0.2896(3) 0.0565(10) Uani 1 1 d . . . . .
F10 F -0.0368(5) 0.9521(7) 0.2471(5) 0.157(4) Uani 1 1 d . . . . .
N3 N 0.7290(4) 0.6218(3) 0.0768(3) 0.0511(11) Uani 1 1 d . . . . .
N5 N 0.5703(4) 0.6511(3) 0.1972(3) 0.0503(10) Uani 1 1 d . . . . .
O2 O 0.1188(4) 1.4076(3) 0.1581(3) 0.0666(12) Uani 1 1 d . . . . .
F3 F 0.7044(4) 1.0844(3) 0.0120(3) 0.0778(11) Uani 1 1 d . . . . .
O1 O 0.3535(4) 1.1230(3) 0.2118(3) 0.0622(11) Uani 1 1 d . . . . .
O11 O 0.5869(4) 0.4648(3) 0.3404(3) 0.0570(10) Uani 1 1 d . . . . .
O10 O 0.8350(4) 0.4228(3) 0.1342(3) 0.0541(9) Uani 1 1 d . . . . .
N4 N 0.6498(4) 0.7026(3) 0.0550(3) 0.0494(10) Uani 1 1 d . . . . .
F7 F 0.2431(4) 1.1212(4) -0.0944(3) 0.0832(13) Uani 1 1 d . . . . .
F21 F 0.4781(4) 0.4024(3) 0.0272(3) 0.0754(11) Uani 1 1 d . . . . .
O6 O 0.2509(4) 0.9421(3) 0.2418(3) 0.0613(10) Uani 1 1 d . . . . .
O7 O 0.7676(4) 0.6117(3) 0.2762(3) 0.0579(10) Uani 1 1 d . . . . .
N2 N 0.1680(4) 1.3236(4) 0.2005(3) 0.0542(11) Uani 1 1 d . . . . .
N6 N 0.4553(5) 0.8322(4) 0.1722(3) 0.0545(11) Uani 1 1 d . . . . .
F4 F 0.6897(4) 0.9151(3) 0.4071(3) 0.0818(12) Uani 1 1 d . . . . .
F9 F 0.1295(4) 1.2100(3) -0.0390(3) 0.0861(13) Uani 1 1 d . . . . .
F19 F 0.4812(4) 0.3072(4) 0.1613(3) 0.0846(13) Uani 1 1 d . . . . .
F1 F 0.6222(4) 1.1917(3) 0.0563(4) 0.0857(13) Uani 1 1 d . . . . .
F26 F 0.6997(4) 0.7710(3) 0.3053(4) 0.0874(13) Uani 1 1 d . . . . .
F24 F 0.9872(4) 0.2810(4) 0.1076(3) 0.0877(14) Uani 1 1 d . . . . .
F22 F 0.9500(4) 0.3915(4) -0.0144(3) 0.0916(14) Uani 1 1 d . . . . .
O12 O 0.7438(4) 0.3287(3) 0.2926(3) 0.0578(10) Uani 1 1 d . . . . .
N1 N 0.2796(5) 1.1884(4) 0.2253(3) 0.0545(11) Uani 1 1 d . . . . .
F5 F 0.5177(5) 0.9686(4) 0.4348(3) 0.0948(16) Uani 1 1 d . . . . .
O8 O 0.8163(4) 0.4229(3) 0.3751(3) 0.0633(11) Uani 1 1 d . . . . .
C7 C 0.7797(5) 0.6224(4) 0.0009(4) 0.0508(12) Uani 1 1 d . . . . .
H7 H 0.8390 0.5744 -0.0050 0.061 Uiso 1 1 calc R U . . .
F27 F 0.8132(5) 0.7212(4) 0.4113(4) 0.0946(15) Uani 1 1 d . . . . .
F23 F 0.8754(4) 0.2734(4) 0.0220(4) 0.0993(17) Uani 1 1 d . . . . .
C2 C 0.5018(5) 0.6704(4) 0.2600(4) 0.0543(13) Uani 1 1 d . . . . .
H2 H 0.4924 0.6211 0.3148 0.065 Uiso 1 1 calc R U . . .
C1 C 0.4443(5) 0.7601(4) 0.2475(4) 0.0546(13) Uani 1 1 d . . . . .
H1 H 0.3957 0.7705 0.2938 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6510(5) 0.7530(4) -0.0318(4) 0.0503(12) Uani 1 1 d . . . . .
H5 H 0.6036 0.8114 -0.0614 0.060 Uiso 1 1 calc R U . . .
F15 F 0.4143(5) 0.4955(3) 0.4423(4) 0.0996(17) Uani 1 1 d . . . . .
C4 C 0.5779(5) 0.7230(4) 0.1223(4) 0.0489(12) Uani 1 1 d . . . . .
F8 F 0.0746(5) 1.0982(4) -0.0520(3) 0.0962(15) Uani 1 1 d . . . . .
F14 F 0.3641(4) 0.3759(4) 0.4383(4) 0.0969(16) Uani 1 1 d . . . . .
C18 C 0.8054(6) 0.3779(4) 0.0967(4) 0.0538(13) Uani 1 1 d . . . . .
F25 F 0.8776(5) 0.7498(4) 0.2782(4) 0.0995(16) Uani 1 1 d . . . . .
F20 F 0.4000(4) 0.4507(5) 0.1272(5) 0.1039(18) Uani 1 1 d . . . . .
C28 C 0.8352(6) 0.4512(5) 0.4307(4) 0.0615(16) Uani 1 1 d . . . . .
F30 F 0.7769(5) 0.3390(4) 0.5624(3) 0.0993(16) Uani 1 1 d . . . . .
C30 C 0.6774(6) 1.1030(5) 0.0837(5) 0.0630(16) Uani 1 1 d . . . . .
F13 F 0.4704(6) 0.3610(4) 0.5358(3) 0.1019(17) Uani 1 1 d . . . . .
C8 C 0.2364(5) 1.2696(4) 0.1629(4) 0.0524(13) Uani 1 1 d . . . . .
C17 C 0.6968(6) 0.3709(5) 0.0871(5) 0.0616(15) Uani 1 1 d . . . . .
H17 H 0.6867 0.3346 0.0558 0.074 Uiso 1 1 calc R U . . .
F2 F 0.7720(4) 1.0995(4) 0.1175(3) 0.0980(17) Uani 1 1 d . . . . .
C3 C 0.5233(5) 0.8135(4) 0.1091(4) 0.0528(13) Uani 1 1 d . . . . .
H3 H 0.5343 0.8628 0.0545 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5532(6) 0.3927(5) 0.3911(5) 0.0613(15) Uani 1 1 d . . . . .
F29 F 0.9413(6) 0.3016(5) 0.5126(4) 0.124(2) Uani 1 1 d . . . . .
C31 C 0.6005(5) 1.0406(4) 0.1490(4) 0.0557(14) Uani 1 1 d . . . . .
C36 C 0.2041(6) 1.0599(5) 0.0595(5) 0.0591(15) Uani 1 1 d . . . . .
C6 C 0.7339(5) 0.7041(4) -0.0702(4) 0.0507(12) Uani 1 1 d . . . . .
C16 C 0.6008(6) 0.4155(5) 0.1217(4) 0.0573(14) Uani 1 1 d . . . . .
C15 C 0.4885(6) 0.3947(5) 0.1091(5) 0.0660(17) Uani 1 1 d . . . . .
C27 C 0.8308(6) 0.5418(6) 0.4219(5) 0.0665(17) Uani 1 1 d . . . . .
H27 H 0.8509 0.5538 0.4695 0.080 Uiso 1 1 calc R U . . .
C21 C 0.6892(6) 0.2772(5) 0.3503(5) 0.0609(15) Uani 1 1 d . . . . .
C33 C 0.5534(6) 0.9508(4) 0.3001(4) 0.0571(14) Uani 1 1 d . . . . .
C38 C 0.1554(6) 0.9672(5) 0.2096(5) 0.0658(17) Uani 1 1 d . . . . .
C9 C 0.1464(6) 1.2721(5) 0.2969(4) 0.0620(14) Uani 1 1 d D U . . .
C10 C 0.2493(6) 1.1871(5) 0.3170(4) 0.0588(15) Uani 1 1 d . . . . .
C34 C 0.5832(7) 0.9151(5) 0.3971(5) 0.0647(16) Uani 1 1 d . . . . .
C26 C 0.7971(6) 0.6155(5) 0.3438(5) 0.0604(15) Uani 1 1 d . . . . .
C19 C 0.9043(6) 0.3284(5) 0.0536(5) 0.0624(16) Uani 1 1 d . . . . .
C24 C 0.4487(7) 0.4080(5) 0.4516(6) 0.074(2) Uani 1 1 d . . . . .
F18 F 0.6576(7) 0.1206(4) 0.4109(8) 0.181(5) Uani 1 1 d D U . . .
C22 C 0.5955(7) 0.3016(5) 0.4008(6) 0.073(2) Uani 1 1 d . . . . .
H22 H 0.5601 0.2537 0.4430 0.088 Uiso 1 1 calc R U . . .
C35 C 0.1616(6) 1.1222(5) -0.0318(5) 0.0656(16) Uani 1 1 d . . . . .
C32 C 0.6240(6) 1.0029(5) 0.2364(4) 0.0594(15) Uani 1 1 d . . . . .
H32 H 0.6901 1.0126 0.2541 0.071 Uiso 1 1 calc R U . . .
C11 C 0.0330(6) 1.2424(6) 0.3068(5) 0.0743(18) Uani 1 1 d . U . . .
H11A H -0.0266 1.2980 0.2842 0.111 Uiso 1 1 calc R U . . .
H11B H 0.0162 1.2074 0.3692 0.111 Uiso 1 1 calc R U . . .
H11C H 0.0366 1.2029 0.2735 0.111 Uiso 1 1 calc R U . . .
C20 C 0.7256(7) 0.1768(5) 0.3660(6) 0.087(2) Uani 1 1 d D U . . .
F17 F 0.8148(8) 0.1364(5) 0.4162(9) 0.203(6) Uani 1 1 d D U . . .
C25 C 0.7981(7) 0.7148(6) 0.3352(6) 0.0704(18) Uani 1 1 d . . . . .
C12 C 0.1444(7) 1.3333(5) 0.3481(5) 0.0734(18) Uani 1 1 d D U . . .
H12A H 0.2113 1.3622 0.3308 0.110 Uiso 1 1 calc R U . . .
H12B H 0.1447 1.2951 0.4113 0.110 Uiso 1 1 calc R U . . .
H12C H 0.0758 1.3821 0.3351 0.110 Uiso 1 1 calc R U . . .
C13 C 0.3520(6) 1.2056(6) 0.3465(5) 0.0678(17) Uani 1 1 d . . . . .
H13C H 0.4183 1.1578 0.3446 0.102 Uiso 1 1 calc R U . . .
H13D H 0.3378 1.2034 0.4069 0.102 Uiso 1 1 calc R U . . .
H13E H 0.3662 1.2673 0.3072 0.102 Uiso 1 1 calc R U . . .
C29 C 0.8660(7) 0.3712(7) 0.5211(5) 0.079(2) Uani 1 1 d . . . . .
F28 F 0.9078(8) 0.3987(5) 0.5744(4) 0.140(3) Uani 1 1 d . . . . .
F16 F 0.7724(13) 0.1586(5) 0.2978(6) 0.213(6) Uani 1 1 d D U . . .
C37 C 0.1244(6) 1.0241(5) 0.1247(5) 0.0696(18) Uani 1 1 d . . . . .
H37 H 0.0470 1.0390 0.1106 0.084 Uiso 1 1 calc R U . . .
C14 C 0.2237(7) 1.0931(5) 0.3777(5) 0.0721(19) Uani 1 1 d . . . . .
H14A H 0.1643 1.0788 0.3530 0.108 Uiso 1 1 calc R U . . .
H14B H 0.1978 1.0946 0.4357 0.108 Uiso 1 1 calc R U . . .
H14C H 0.2923 1.0451 0.3836 0.108 Uiso 1 1 calc R U . . .
Cl3 Cl 0.2883(6) 0.5369(4) 0.2803(4) 0.1198(18) Uani 0.5 1 d . U P . .
Cl2 Cl 0.2994(6) 0.6840(5) 0.1160(4) 0.1184(18) Uani 0.5 1 d D U P . .
C40 C 0.2208(14) 0.6111(11) 0.1838(11) 0.087(3) Uani 0.5 1 d D U P . .
H40 H 0.2143 0.5696 0.1531 0.105 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.0809(5) 0.6545(6) 0.2101(4) 0.1231(19) Uani 0.5 1 d . U P . .


_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 O11 2.369(4) . ?
Tb1 O9 2.372(4) . ?
Tb1 O7 2.376(4) . ?
Tb1 O10 2.388(4) . ?
Tb1 O13 2.389(4) . ?
Tb1 O12 2.396(4) . ?
Tb1 O8 2.395(5) . ?
Tb1 N3 2.570(5) . ?
Tb1 N5 2.743(5) . ?
Cu3 O6 1.948(5) . ?
Cu3 O5 1.960(4) . ?
Cu3 O3 1.961(4) . ?
Cu3 O4 1.965(4) . ?
Cu3 N6 2.368(5) . ?
F11 C39 1.273(13) . ?
O5 C36 1.252(8) . ?
F12 C39 1.337(13) . ?
F6 C34 1.324(8) . ?
C39 F10 1.265(11) . ?
C39 C38 1.541(11) . ?
O9 C16 1.246(8) . ?
O3 C31 1.268(8) . ?
O13 H13A 0.8850 . ?
O13 H13B 0.8850 . ?
O4 C33 1.251(8) . ?
N3 C7 1.324(8) . ?
N3 N4 1.365(7) . ?
N5 C4 1.321(8) . ?
N5 C2 1.336(8) . ?
O2 N2 1.278(7) . ?
F3 C30 1.319(8) . ?
O1 N1 1.284(7) . ?
O11 C23 1.245(8) . ?
O10 C18 1.246(8) . ?
N4 C5 1.338(8) . ?
N4 C4 1.423(8) . ?
F7 C35 1.341(9) . ?
F21 C15 1.330(9) . ?
O6 C38 1.250(9) . ?
O7 C26 1.244(8) . ?
N2 C8 1.336(8) . ?
N2 C9 1.498(8) . ?
N6 C3 1.334(8) . ?
N6 C1 1.335(8) . ?
F4 C34 1.324(9) . ?
F9 C35 1.323(9) . ?
F19 C15 1.333(9) . ?
F1 C30 1.336(8) . ?
F26 C25 1.334(9) . ?
F24 C19 1.314(9) . ?
F22 C19 1.334(9) . ?
O12 C21 1.220(8) . ?
N1 C8 1.333(8) . ?
N1 C10 1.508(8) . ?
F5 C34 1.318(9) . ?
O8 C28 1.238(8) . ?
C7 C6 1.416(8) . ?
C7 H7 0.9500 . ?
F27 C25 1.340(9) . ?
F23 C19 1.308(8) . ?
C2 C1 1.384(9) . ?
C2 H2 0.9500 . ?
C1 H1 0.9500 . ?
C5 C6 1.376(9) . ?
C5 H5 0.9500 . ?
F15 C24 1.310(9) . ?
C4 C3 1.384(9) . ?
F8 C35 1.320(9) . ?
F14 C24 1.322(10) . ?
C18 C17 1.380(9) . ?
C18 C19 1.539(9) . ?
F25 C25 1.315(10) . ?
F20 C15 1.316(9) . ?
C28 C27 1.380(11) . ?
C28 C29 1.554(11) . ?
F30 C29 1.298(10) . ?
C30 F2 1.318(9) . ?
C30 C31 1.529(10) . ?
F13 C24 1.322(11) . ?
C8 C6 1.443(9) 2_675 ?
C17 C16 1.403(10) . ?
C17 H17 0.9500 . ?
C3 H3 0.9500 . ?
C23 C22 1.374(10) . ?
C23 C24 1.551(10) . ?
F29 C29 1.309(11) . ?
C31 C32 1.368(9) . ?
C36 C37 1.387(10) . ?
C36 C35 1.519(10) . ?
C6 C8 1.443(9) 2_675 ?
C16 C15 1.529(10) . ?
C27 C26 1.388(11) . ?
C27 H27 0.9500 . ?
C21 C22 1.400(10) . ?
C21 C20 1.482(10) . ?
C33 C32 1.391(10) . ?
C33 C34 1.536(9) . ?
C38 C37 1.380(11) . ?
C9 C12 1.517(7) . ?
C9 C11 1.522(11) . ?
C9 C10 1.574(9) . ?
C10 C14 1.511(10) . ?
C10 C13 1.520(10) . ?
C26 C25 1.533(10) . ?
F18 C20 1.298(7) . ?
C22 H22 0.9500 . ?
C32 H32 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C20 F16 1.306(8) . ?
C20 F17 1.327(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C29 F28 1.322(11) . ?
C37 H37 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Cl3 C40 1.734(19) . ?
Cl2 C40 1.648(9) . ?
C40 Cl1 1.752(18) . ?
C40 H40 1.0000 . ?

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
O11 Tb1 O9 75.46(15) . . ?
O11 Tb1 O7 89.53(15) . . ?
O9 Tb1 O7 138.68(15) . . ?
O11 Tb1 O10 136.04(15) . . ?
O9 Tb1 O10 73.63(14) . . ?
O7 Tb1 O10 133.94(15) . . ?
O11 Tb1 O13 145.79(15) . . ?
O9 Tb1 O13 137.77(15) . . ?
O7 Tb1 O13 69.55(15) . . ?
O10 Tb1 O13 67.04(15) . . ?
O11 Tb1 O12 73.05(15) . . ?
O9 Tb1 O12 72.91(15) . . ?
O7 Tb1 O12 139.33(15) . . ?
O10 Tb1 O12 68.48(15) . . ?
O13 Tb1 O12 105.07(16) . . ?
O11 Tb1 O8 71.63(16) . . ?
O9 Tb1 O8 135.31(16) . . ?
O7 Tb1 O8 70.53(16) . . ?
O10 Tb1 O8 111.89(16) . . ?
O13 Tb1 O8 75.86(16) . . ?
O12 Tb1 O8 69.16(16) . . ?
O11 Tb1 N3 127.67(16) . . ?
O9 Tb1 N3 75.70(16) . . ?
O7 Tb1 N3 84.43(16) . . ?
O10 Tb1 N3 72.69(15) . . ?
O13 Tb1 N3 78.45(16) . . ?
O12 Tb1 N3 135.30(16) . . ?
O8 Tb1 N3 148.99(16) . . ?
O11 Tb1 N5 70.15(15) . . ?
O9 Tb1 N5 75.52(15) . . ?
O7 Tb1 N5 63.17(15) . . ?
O10 Tb1 N5 128.98(15) . . ?
O13 Tb1 N5 118.73(15) . . ?
O12 Tb1 N5 136.18(15) . . ?
O8 Tb1 N5 118.68(16) . . ?
N3 Tb1 N5 60.85(15) . . ?
O6 Cu3 O5 92.1(2) . . ?
O6 Cu3 O3 174.21(19) . . ?
O5 Cu3 O3 86.36(18) . . ?
O6 Cu3 O4 88.9(2) . . ?
O5 Cu3 O4 172.14(19) . . ?
O3 Cu3 O4 91.91(19) . . ?
O6 Cu3 N6 90.23(19) . . ?
O5 Cu3 N6 102.08(18) . . ?
O3 Cu3 N6 95.55(18) . . ?
O4 Cu3 N6 85.72(18) . . ?
C36 O5 Cu3 124.8(4) . . ?
F10 C39 F11 112.8(10) . . ?
F10 C39 F12 101.4(10) . . ?
F11 C39 F12 103.9(10) . . ?
F10 C39 C38 115.4(8) . . ?
F11 C39 C38 112.7(8) . . ?
F12 C39 C38 109.3(8) . . ?
C16 O9 Tb1 132.0(4) . . ?
C31 O3 Cu3 123.5(4) . . ?
Tb1 O13 H13A 110.0 . . ?
Tb1 O13 H13B 110.1 . . ?
H13A O13 H13B 103.8 . . ?
C33 O4 Cu3 124.3(4) . . ?
C7 N3 N4 104.9(5) . . ?
C7 N3 Tb1 131.9(4) . . ?
N4 N3 Tb1 122.3(4) . . ?
C4 N5 C2 115.5(5) . . ?
C4 N5 Tb1 118.7(4) . . ?
C2 N5 Tb1 122.8(4) . . ?
C23 O11 Tb1 133.7(4) . . ?
C18 O10 Tb1 132.4(4) . . ?
C5 N4 N3 112.2(5) . . ?
C5 N4 C4 128.3(5) . . ?
N3 N4 C4 119.5(5) . . ?
C38 O6 Cu3 124.4(5) . . ?
C26 O7 Tb1 136.7(5) . . ?
O2 N2 C8 124.1(5) . . ?
O2 N2 C9 123.3(5) . . ?
C8 N2 C9 112.4(5) . . ?
C3 N6 C1 116.7(5) . . ?
C3 N6 Cu3 125.9(4) . . ?
C1 N6 Cu3 115.7(4) . . ?
C21 O12 Tb1 134.1(4) . . ?
O1 N1 C8 125.1(5) . . ?
O1 N1 C10 121.4(5) . . ?
C8 N1 C10 112.6(5) . . ?
C28 O8 Tb1 135.4(5) . . ?
N3 C7 C6 111.0(5) . . ?
N3 C7 H7 124.5 . . ?
C6 C7 H7 124.5 . . ?
N5 C2 C1 122.0(6) . . ?
N5 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
N6 C1 C2 121.6(6) . . ?
N6 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
N4 C5 C6 107.1(5) . . ?
N4 C5 H5 126.5 . . ?
C6 C5 H5 126.5 . . ?
N5 C4 C3 123.5(5) . . ?
N5 C4 N4 115.6(5) . . ?
C3 C4 N4 120.8(5) . . ?
O10 C18 C17 127.9(6) . . ?
O10 C18 C19 113.9(6) . . ?
C17 C18 C19 118.2(6) . . ?
O8 C28 C27 128.6(7) . . ?
O8 C28 C29 112.9(7) . . ?
C27 C28 C29 118.5(7) . . ?
F2 C30 F3 108.0(6) . . ?
F2 C30 F1 107.0(6) . . ?
F3 C30 F1 105.8(6) . . ?
F2 C30 C31 113.7(6) . . ?
F3 C30 C31 112.7(6) . . ?
F1 C30 C31 109.1(6) . . ?
N1 C8 N2 109.4(5) . . ?
N1 C8 C6 124.5(6) . 2_675 ?
N2 C8 C6 126.0(6) . 2_675 ?
C18 C17 C16 122.6(6) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
N6 C3 C4 120.6(6) . . ?
N6 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O11 C23 C22 129.1(7) . . ?
O11 C23 C24 115.3(6) . . ?
C22 C23 C24 115.5(6) . . ?
O3 C31 C32 129.0(6) . . ?
O3 C31 C30 112.5(6) . . ?
C32 C31 C30 118.5(6) . . ?
O5 C36 C37 128.0(7) . . ?
O5 C36 C35 114.6(6) . . ?
C37 C36 C35 117.3(6) . . ?
C5 C6 C7 104.8(5) . . ?
C5 C6 C8 126.8(6) . 2_675 ?
C7 C6 C8 128.4(6) . 2_675 ?
O9 C16 C17 128.6(6) . . ?
O9 C16 C15 116.5(6) . . ?
C17 C16 C15 114.8(6) . . ?
F20 C15 F21 106.7(7) . . ?
F20 C15 F19 108.1(6) . . ?
F21 C15 F19 106.4(6) . . ?
F20 C15 C16 112.6(6) . . ?
F21 C15 C16 112.8(6) . . ?
F19 C15 C16 109.9(6) . . ?
C28 C27 C26 120.1(7) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
O12 C21 C22 128.2(7) . . ?
O12 C21 C20 115.0(6) . . ?
C22 C21 C20 116.7(6) . . ?
O4 C33 C32 128.4(6) . . ?
O4 C33 C34 113.6(6) . . ?
C32 C33 C34 118.0(6) . . ?
O6 C38 C37 129.2(7) . . ?
O6 C38 C39 113.3(7) . . ?
C37 C38 C39 117.5(7) . . ?
N2 C9 C12 110.9(6) . . ?
N2 C9 C11 106.9(5) . . ?
C12 C9 C11 111.1(6) . . ?
N2 C9 C10 100.6(5) . . ?
C12 C9 C10 114.1(6) . . ?
C11 C9 C10 112.6(6) . . ?
N1 C10 C14 110.0(6) . . ?
N1 C10 C13 106.1(5) . . ?
C14 C10 C13 110.8(6) . . ?
N1 C10 C9 100.1(5) . . ?
C14 C10 C9 116.1(6) . . ?
C13 C10 C9 112.8(6) . . ?
F5 C34 F6 108.2(6) . . ?
F5 C34 F4 107.8(6) . . ?
F6 C34 F4 106.9(6) . . ?
F5 C34 C33 109.4(6) . . ?
F6 C34 C33 111.3(6) . . ?
F4 C34 C33 113.1(6) . . ?
O7 C26 C27 127.8(7) . . ?
O7 C26 C25 113.6(6) . . ?
C27 C26 C25 118.6(7) . . ?
F23 C19 F24 108.9(6) . . ?
F23 C19 F22 105.9(6) . . ?
F24 C19 F22 105.2(6) . . ?
F23 C19 C18 114.2(6) . . ?
F24 C19 C18 112.1(6) . . ?
F22 C19 C18 110.0(6) . . ?
F15 C24 F14 109.7(8) . . ?
F15 C24 F13 105.9(7) . . ?
F14 C24 F13 105.1(6) . . ?
F15 C24 C23 113.2(6) . . ?
F14 C24 C23 110.8(6) . . ?
F13 C24 C23 111.7(7) . . ?
C23 C22 C21 121.9(7) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
F8 C35 F9 107.2(6) . . ?
F8 C35 F7 107.1(6) . . ?
F9 C35 F7 106.5(6) . . ?
F8 C35 C36 113.4(6) . . ?
F9 C35 C36 110.7(6) . . ?
F7 C35 C36 111.5(6) . . ?
C31 C32 C33 121.6(6) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F18 C20 F16 111.6(9) . . ?
F18 C20 F17 99.0(9) . . ?
F16 C20 F17 96.4(10) . . ?
F18 C20 C21 118.5(7) . . ?
F16 C20 C21 115.3(7) . . ?
F17 C20 C21 112.5(7) . . ?
F25 C25 F26 106.7(7) . . ?
F25 C25 F27 107.8(7) . . ?
F26 C25 F27 106.8(6) . . ?
F25 C25 C26 111.2(6) . . ?
F26 C25 C26 110.1(6) . . ?
F27 C25 C26 113.9(7) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13C 109.5 . . ?
C10 C13 H13D 109.5 . . ?
H13C C13 H13D 109.5 . . ?
C10 C13 H13E 109.5 . . ?
H13C C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
F30 C29 F29 108.1(8) . . ?
F30 C29 F28 106.0(8) . . ?
F29 C29 F28 106.9(8) . . ?
F30 C29 C28 110.9(7) . . ?
F29 C29 C28 112.0(7) . . ?
F28 C29 C28 112.7(8) . . ?
C38 C37 C36 121.2(7) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Cl2 C40 Cl3 112.3(10) . . ?
Cl2 C40 Cl1 119.4(11) . . ?
Cl3 C40 Cl1 109.0(9) . . ?
Cl2 C40 H40 104.9 . . ?
Cl3 C40 H40 104.9 . . ?
Cl1 C40 H40 104.9 . . ?

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
C7 N3 N4 C5 -0.5(7) . . . . ?
Tb1 N3 N4 C5 -171.0(4) . . . . ?
C7 N3 N4 C4 178.8(5) . . . . ?
Tb1 N3 N4 C4 8.3(7) . . . . ?
N4 N3 C7 C6 0.4(7) . . . . ?
Tb1 N3 C7 C6 169.7(4) . . . . ?
C4 N5 C2 C1 -1.0(9) . . . . ?
Tb1 N5 C2 C1 159.1(5) . . . . ?
C3 N6 C1 C2 0.9(9) . . . . ?
Cu3 N6 C1 C2 -165.2(5) . . . . ?
N5 C2 C1 N6 -0.7(10) . . . . ?
N3 N4 C5 C6 0.3(7) . . . . ?
C4 N4 C5 C6 -178.9(5) . . . . ?
C2 N5 C4 C3 2.5(9) . . . . ?
Tb1 N5 C4 C3 -158.4(5) . . . . ?
C2 N5 C4 N4 -179.4(5) . . . . ?
Tb1 N5 C4 N4 19.6(7) . . . . ?
C5 N4 C4 N5 160.4(6) . . . . ?
N3 N4 C4 N5 -18.7(8) . . . . ?
C5 N4 C4 C3 -21.5(9) . . . . ?
N3 N4 C4 C3 159.4(5) . . . . ?
Tb1 O10 C18 C17 14.2(10) . . . . ?
Tb1 O10 C18 C19 -168.4(4) . . . . ?
Tb1 O8 C28 C27 -11.3(12) . . . . ?
Tb1 O8 C28 C29 167.9(5) . . . . ?
O1 N1 C8 N2 -175.7(6) . . . . ?
C10 N1 C8 N2 -6.5(7) . . . . ?
O1 N1 C8 C6 0.5(10) . . . 2_675 ?
C10 N1 C8 C6 169.6(6) . . . 2_675 ?
O2 N2 C8 N1 176.2(6) . . . . ?
C9 N2 C8 N1 -9.3(7) . . . . ?
O2 N2 C8 C6 0.1(10) . . . 2_675 ?
C9 N2 C8 C6 174.6(6) . . . 2_675 ?
O10 C18 C17 C16 -0.9(11) . . . . ?
C19 C18 C17 C16 -178.2(6) . . . . ?
C1 N6 C3 C4 0.6(9) . . . . ?
Cu3 N6 C3 C4 165.2(4) . . . . ?
N5 C4 C3 N6 -2.5(10) . . . . ?
N4 C4 C3 N6 179.5(5) . . . . ?
Tb1 O11 C23 C22 0.1(12) . . . . ?
Tb1 O11 C23 C24 -179.8(5) . . . . ?
Cu3 O3 C31 C32 9.5(9) . . . . ?
Cu3 O3 C31 C30 -167.4(4) . . . . ?
F2 C30 C31 O3 -170.4(6) . . . . ?
F3 C30 C31 O3 -47.0(8) . . . . ?
F1 C30 C31 O3 70.2(7) . . . . ?
F2 C30 C31 C32 12.3(9) . . . . ?
F3 C30 C31 C32 135.7(6) . . . . ?
F1 C30 C31 C32 -107.0(7) . . . . ?
Cu3 O5 C36 C37 -2.7(10) . . . . ?
Cu3 O5 C36 C35 175.1(4) . . . . ?
N4 C5 C6 C7 0.0(7) . . . . ?
N4 C5 C6 C8 178.3(6) . . . 2_675 ?
N3 C7 C6 C5 -0.3(7) . . . . ?
N3 C7 C6 C8 -178.5(6) . . . 2_675 ?
Tb1 O9 C16 C17 -13.4(11) . . . . ?
Tb1 O9 C16 C15 163.6(4) . . . . ?
C18 C17 C16 O9 0.5(12) . . . . ?
C18 C17 C16 C15 -176.5(6) . . . . ?
O9 C16 C15 F20 14.6(9) . . . . ?
C17 C16 C15 F20 -168.0(7) . . . . ?
O9 C16 C15 F21 135.5(6) . . . . ?
C17 C16 C15 F21 -47.1(9) . . . . ?
O9 C16 C15 F19 -106.0(7) . . . . ?
C17 C16 C15 F19 71.4(8) . . . . ?
O8 C28 C27 C26 3.0(12) . . . . ?
C29 C28 C27 C26 -176.2(6) . . . . ?
Tb1 O12 C21 C22 2.6(12) . . . . ?
Tb1 O12 C21 C20 -179.4(5) . . . . ?
Cu3 O4 C33 C32 -7.6(9) . . . . ?
Cu3 O4 C33 C34 169.7(4) . . . . ?
Cu3 O6 C38 C37 1.9(11) . . . . ?
Cu3 O6 C38 C39 -178.5(6) . . . . ?
F10 C39 C38 O6 178.6(10) . . . . ?
F11 C39 C38 O6 47.0(13) . . . . ?
F12 C39 C38 O6 -67.9(10) . . . . ?
F10 C39 C38 C37 -1.7(14) . . . . ?
F11 C39 C38 C37 -133.3(11) . . . . ?
F12 C39 C38 C37 111.8(9) . . . . ?
O2 N2 C9 C12 -44.6(9) . . . . ?
C8 N2 C9 C12 140.9(6) . . . . ?
O2 N2 C9 C11 76.6(8) . . . . ?
C8 N2 C9 C11 -97.9(7) . . . . ?
O2 N2 C9 C10 -165.7(6) . . . . ?
C8 N2 C9 C10 19.7(7) . . . . ?
O1 N1 C10 C14 -49.7(8) . . . . ?
C8 N1 C10 C14 140.7(6) . . . . ?
O1 N1 C10 C13 70.2(7) . . . . ?
C8 N1 C10 C13 -99.5(6) . . . . ?
O1 N1 C10 C9 -172.4(5) . . . . ?
C8 N1 C10 C9 18.0(7) . . . . ?
N2 C9 C10 N1 -20.7(6) . . . . ?
C12 C9 C10 N1 -139.5(6) . . . . ?
C11 C9 C10 N1 92.8(6) . . . . ?
N2 C9 C10 C14 -138.9(6) . . . . ?
C12 C9 C10 C14 102.2(8) . . . . ?
C11 C9 C10 C14 -25.5(8) . . . . ?
N2 C9 C10 C13 91.7(6) . . . . ?
C12 C9 C10 C13 -27.2(8) . . . . ?
C11 C9 C10 C13 -154.9(6) . . . . ?
O4 C33 C34 F5 -75.9(7) . . . . ?
C32 C33 C34 F5 101.7(8) . . . . ?
O4 C33 C34 F6 43.5(8) . . . . ?
C32 C33 C34 F6 -138.9(6) . . . . ?
O4 C33 C34 F4 163.9(6) . . . . ?
C32 C33 C34 F4 -18.5(9) . . . . ?
Tb1 O7 C26 C27 4.3(11) . . . . ?
Tb1 O7 C26 C25 -177.5(4) . . . . ?
C28 C27 C26 O7 0.6(11) . . . . ?
C28 C27 C26 C25 -177.5(6) . . . . ?
O10 C18 C19 F23 173.3(6) . . . . ?
C17 C18 C19 F23 -9.1(9) . . . . ?
O10 C18 C19 F24 48.8(8) . . . . ?
C17 C18 C19 F24 -133.5(7) . . . . ?
O10 C18 C19 F22 -67.8(7) . . . . ?
C17 C18 C19 F22 109.9(7) . . . . ?
O11 C23 C24 F15 -2.6(11) . . . . ?
C22 C23 C24 F15 177.5(8) . . . . ?
O11 C23 C24 F14 121.1(7) . . . . ?
C22 C23 C24 F14 -58.8(10) . . . . ?
O11 C23 C24 F13 -122.0(7) . . . . ?
C22 C23 C24 F13 58.1(9) . . . . ?
O11 C23 C22 C21 -0.2(14) . . . . ?
C24 C23 C22 C21 179.7(8) . . . . ?
O12 C21 C22 C23 -1.2(14) . . . . ?
C20 C21 C22 C23 -179.1(8) . . . . ?
O5 C36 C35 F8 148.4(6) . . . . ?
C37 C36 C35 F8 -33.7(9) . . . . ?
O5 C36 C35 F9 -91.0(7) . . . . ?
C37 C36 C35 F9 87.0(8) . . . . ?
O5 C36 C35 F7 27.4(9) . . . . ?
C37 C36 C35 F7 -154.6(7) . . . . ?
O3 C31 C32 C33 -1.2(11) . . . . ?
C30 C31 C32 C33 175.6(6) . . . . ?
O4 C33 C32 C31 0.1(11) . . . . ?
C34 C33 C32 C31 -177.1(6) . . . . ?
O12 C21 C20 F18 -164.5(9) . . . . ?
C22 C21 C20 F18 13.7(13) . . . . ?
O12 C21 C20 F16 -28.5(12) . . . . ?
C22 C21 C20 F16 149.7(11) . . . . ?
O12 C21 C20 F17 80.7(10) . . . . ?
C22 C21 C20 F17 -101.1(10) . . . . ?
O7 C26 C25 F25 -67.4(8) . . . . ?
C27 C26 C25 F25 111.0(8) . . . . ?
O7 C26 C25 F26 50.7(9) . . . . ?
C27 C26 C25 F26 -131.0(7) . . . . ?
O7 C26 C25 F27 170.5(6) . . . . ?
C27 C26 C25 F27 -11.1(10) . . . . ?
O8 C28 C29 F30 -74.1(9) . . . . ?
C27 C28 C29 F30 105.3(9) . . . . ?
O8 C28 C29 F29 46.7(10) . . . . ?
C27 C28 C29 F29 -133.9(8) . . . . ?
O8 C28 C29 F28 167.3(8) . . . . ?
C27 C28 C29 F28 -13.4(11) . . . . ?
O6 C38 C37 C36 2.5(13) . . . . ?
C39 C38 C37 C36 -177.1(8) . . . . ?
O5 C36 C37 C38 -2.0(12) . . . . ?
C35 C36 C37 C38 -179.7(7) . . . . ?

_refine_diff_density_max         1.976
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.190



####################################################################### 
# 
# 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_complex2
_audit_block_doi                 10.5517/ccdc.csd.cc26p5nr
_database_code_depnum_ccdc_archive 'CCDC 2046144'
loop_
_audit_author_name
_audit_author_address
'Hongdao Li'
;Taiyuan Institute of Technology
China
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C79 H49 Cl3 Cu2 F60 Gd2 N12 O26'
_chemical_formula_sum            'C79 H49 Cl3 Cu2 F60 Gd2 N12 O26'
_chemical_formula_weight         3270.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.1228(5)
_cell_length_b                   15.9568(6)
_cell_length_c                   16.5672(7)
_cell_angle_alpha                66.545(2)
_cell_angle_beta                 82.724(2)
_cell_angle_gamma                76.877(3)
_cell_volume                     2860.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9830
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      72.04

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    10.020
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_T_max  0.183
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43223
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.910
_diffrn_reflns_theta_max         72.346
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11193
_reflns_number_gt                9806
_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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1000P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11193
_refine_ls_number_parameters     872
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2009
_refine_ls_wR_factor_gt          0.1960
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_restrained_S_all      0.877
_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 0.73676(3) -0.00577(3) 0.73293(3) 0.04328(15) Uani 1 1 d . . . . .
Cu3 Cu 0.38904(9) 0.48217(8) 0.67691(7) 0.0478(3) Uani 1 1 d . . . . .
C38 C 0.5552(7) 0.4517(5) 0.7989(5) 0.0497(17) Uani 1 1 d . . . . .
C37 C 0.6249(7) 0.5032(6) 0.7361(6) 0.0535(18) Uani 1 1 d . . . . .
H37 H 0.6910 0.5127 0.7539 0.064 Uiso 1 1 calc R U . . .
O3 O 0.5194(4) 0.5351(4) 0.6111(3) 0.0488(11) Uani 1 1 d . . . . .
O1 O 0.3541(5) 0.6224(4) 0.7122(4) 0.0549(13) Uani 1 1 d . . . . .
O5 O 0.3094(5) 0.5488(4) 0.5671(3) 0.0506(12) Uani 1 1 d . . . . .
O2 O 0.1176(5) 0.9058(4) 0.6586(4) 0.0604(14) Uani 1 1 d . . . . .
O4 O 0.4655(4) 0.4304(4) 0.7889(3) 0.0486(11) Uani 1 1 d . . . . .
N4 N 0.6494(5) 0.2033(4) 0.5554(4) 0.0424(12) Uani 1 1 d . . . . .
F23 F 0.4777(5) -0.0975(4) 0.5270(4) 0.0695(13) Uani 1 1 d . . . . .
O9 O 0.7436(5) -0.1718(4) 0.7942(4) 0.0531(12) Uani 1 1 d . . . . .
F11 F 0.2426(5) 0.6211(4) 0.4059(4) 0.0785(15) Uani 1 1 d . . . . .
F1 F 0.7064(5) 0.5841(4) 0.5115(3) 0.0721(14) Uani 1 1 d . . . . .
O7 O 0.8348(4) -0.0767(4) 0.6338(3) 0.0486(11) Uani 1 1 d . . . . .
N5 N 0.5705(5) 0.1517(4) 0.6970(4) 0.0442(13) Uani 1 1 d . . . . .
F6 F 0.5687(5) 0.3287(4) 0.9399(3) 0.0703(13) Uani 1 1 d . . . . .
O8 O 0.5945(4) -0.0339(4) 0.6633(4) 0.0508(12) Uani 1 1 d . . . . .
N6 N 0.4562(5) 0.3328(4) 0.6720(4) 0.0470(13) Uani 1 1 d . . . . .
N3 N 0.7283(5) 0.1227(4) 0.5767(4) 0.0464(13) Uani 1 1 d . . . . .
O13 O 0.9312(5) 0.0095(4) 0.7048(4) 0.0551(13) Uani 1 1 d . . . . .
H13A H 0.9408 0.0566 0.7159 0.083 Uiso 1 1 d R U . . .
H13B H 0.9482 0.0252 0.6484 0.083 Uiso 1 1 d R U . . .
F5 F 0.6921(5) 0.4156(4) 0.9061(3) 0.0753(15) Uani 1 1 d . . . . .
O10 O 0.5845(5) -0.0349(4) 0.8402(4) 0.0531(12) Uani 1 1 d . . . . .
O6 O 0.2533(5) 0.4421(4) 0.7426(4) 0.0560(13) Uani 1 1 d . . . . .
F4 F 0.5193(6) 0.4693(4) 0.9343(4) 0.0857(18) Uani 1 1 d . . . . .
F19 F 0.9508(5) -0.1085(4) 0.4868(4) 0.0794(16) Uani 1 1 d . . . . .
F12 F 0.1296(5) 0.7100(4) 0.4612(4) 0.0820(16) Uani 1 1 d . . . . .
N1 N 0.2811(6) 0.6869(4) 0.7260(4) 0.0485(14) Uani 1 1 d . . . . .
F22 F 0.4811(5) -0.1939(4) 0.6608(4) 0.0782(16) Uani 1 1 d . . . . .
N2 N 0.1686(5) 0.8222(5) 0.7003(4) 0.0472(14) Uani 1 1 d . . . . .
F2 F 0.6233(5) 0.6920(4) 0.5551(4) 0.0776(15) Uani 1 1 d . . . . .
O12 O 0.7684(5) 0.1131(4) 0.7767(4) 0.0531(12) Uani 1 1 d . . . . .
F15 F 0.8146(6) 0.2217(5) 0.9112(4) 0.0870(18) Uani 1 1 d . . . . .
F14 F 0.7030(5) 0.2722(4) 0.8049(4) 0.0800(16) Uani 1 1 d . . . . .
F20 F 0.8748(5) -0.2259(5) 0.5216(5) 0.090(2) Uani 1 1 d . . . . .
F21 F 0.9860(5) -0.2203(5) 0.6085(4) 0.0812(17) Uani 1 1 d . . . . .
F30 F 0.3616(5) -0.1222(5) 0.9368(5) 0.091(2) Uani 1 1 d . . . . .
F10 F 0.0742(6) 0.5988(5) 0.4490(4) 0.0891(18) Uani 1 1 d . . . . .
C7 C 0.7790(6) 0.1240(6) 0.5006(5) 0.0472(16) Uani 1 1 d . . . . .
H7 H 0.8385 0.0764 0.4945 0.057 Uiso 1 1 calc R U . . .
O11 O 0.8154(5) -0.0766(4) 0.8761(4) 0.0575(13) Uani 1 1 d . . . . .
C35 C 0.6787(7) 0.6039(6) 0.5827(6) 0.0555(19) Uani 1 1 d . . . . .
C2 C 0.5030(6) 0.1713(5) 0.7598(5) 0.0502(17) Uani 1 1 d . . . . .
H2 H 0.4939 0.1222 0.8148 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6514(6) 0.2538(5) 0.4675(5) 0.0455(15) Uani 1 1 d . . . . .
H5 H 0.6045 0.3122 0.4374 0.055 Uiso 1 1 calc R U . . .
F24 F 0.3995(5) -0.0517(6) 0.6286(6) 0.101(2) Uani 1 1 d . . . . .
F28 F 0.4115(6) -0.0035(4) 0.9412(5) 0.093(2) Uani 1 1 d . . . . .
C18 C 0.8052(7) -0.1225(5) 0.5967(5) 0.0480(16) Uani 1 1 d . . . . .
C36 C 0.6018(7) 0.5416(6) 0.6475(5) 0.0497(17) Uani 1 1 d . . . . .
C4 C 0.5783(6) 0.2232(5) 0.6221(5) 0.0440(15) Uani 1 1 d . . . . .
C1 C 0.4455(7) 0.2611(6) 0.7476(5) 0.0506(17) Uani 1 1 d . . . . .
H1 H 0.3976 0.2716 0.7941 0.061 Uiso 1 1 calc R U . . .
F13 F 0.8809(6) 0.2487(4) 0.7794(5) 0.0912(19) Uani 1 1 d . . . . .
C6 C 0.7338(6) 0.2046(5) 0.4304(5) 0.0444(15) Uani 1 1 d . . . . .
C28 C 0.8360(7) -0.0480(6) 0.9316(5) 0.0545(18) Uani 1 1 d . . . . .
C3 C 0.5235(6) 0.3139(5) 0.6090(5) 0.0467(16) Uani 1 1 d . . . . .
H3 H 0.5343 0.3631 0.5543 0.056 Uiso 1 1 calc R U . . .
F17 F 0.7765(5) -0.1610(5) 1.0623(4) 0.0901(19) Uani 1 1 d . . . . .
C16 C 0.6003(7) -0.0850(6) 0.6217(5) 0.0533(18) Uani 1 1 d . . . . .
C8 C 0.2372(6) 0.7691(5) 0.6638(5) 0.0449(15) Uani 1 1 d . . . . .
F18 F 0.9428(6) -0.1969(6) 1.0146(4) 0.112(3) Uani 1 1 d . . . . .
C21 C 0.5504(7) -0.1063(6) 0.8914(6) 0.0568(19) Uani 1 1 d . . . . .
F3 F 0.7730(5) 0.5994(5) 0.6172(4) 0.093(2) Uani 1 1 d . . . . .
F29 F 0.4657(7) -0.1390(5) 1.0362(4) 0.096(2) Uani 1 1 d . . . . .
C27 C 0.8320(7) 0.0430(7) 0.9228(6) 0.061(2) Uani 1 1 d . . . . .
H27 H 0.8515 0.0551 0.9703 0.073 Uiso 1 1 calc R U . . .
C33 C 0.1556(7) 0.4669(6) 0.7105(6) 0.060(2) Uani 1 1 d . . . . .
C10 C 0.1463(7) 0.7695(6) 0.7973(5) 0.0544(18) Uani 1 1 d . . . . .
C29 C 0.8660(9) -0.1284(8) 1.0226(6) 0.070(2) Uani 1 1 d . . . . .
C30 C 0.1622(7) 0.6220(6) 0.4674(6) 0.0566(19) Uani 1 1 d . . . . .
C23 C 0.6885(7) -0.2237(6) 0.8526(6) 0.0559(19) Uani 1 1 d . . . . .
C15 C 0.4882(8) -0.1060(7) 0.6093(6) 0.061(2) Uani 1 1 d . . . . .
C26 C 0.7993(7) 0.1162(6) 0.8441(6) 0.0537(18) Uani 1 1 d . . . . .
C34 C 0.0646(9) 0.4244(10) 0.7767(8) 0.085(3) Uani 1 1 d . U . . .
C31 C 0.2039(7) 0.5596(6) 0.5607(5) 0.0518(17) Uani 1 1 d . . . . .
C9 C 0.2494(7) 0.6864(6) 0.8172(5) 0.0539(18) Uani 1 1 d . U . . .
C17 C 0.6967(7) -0.1291(6) 0.5869(6) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.6867 -0.1649 0.5553 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5956(8) -0.1985(6) 0.9020(7) 0.065(2) Uani 1 1 d . . . . .
H22 H 0.5610 -0.2462 0.9451 0.079 Uiso 1 1 calc R U . . .
C39 C 0.5847(8) 0.4155(6) 0.8969(5) 0.058(2) Uani 1 1 d . . . . .
C11 C 0.3530(8) 0.7055(7) 0.8466(6) 0.064(2) Uani 1 1 d . U . . .
H11A H 0.4199 0.6588 0.8435 0.096 Uiso 1 1 calc R U . . .
H11B H 0.3394 0.7022 0.9072 0.096 Uiso 1 1 calc R U . . .
H11C H 0.3659 0.7677 0.8077 0.096 Uiso 1 1 calc R U . . .
C13 C 0.0334(7) 0.7422(7) 0.8065(6) 0.067(2) Uani 1 1 d . . . . .
H13C H -0.0252 0.7983 0.7833 0.100 Uiso 1 1 calc R U . . .
H13D H 0.0155 0.7078 0.8688 0.100 Uiso 1 1 calc R U . . .
H13E H 0.0361 0.7027 0.7734 0.100 Uiso 1 1 calc R U . . .
F27 F 0.6583(8) -0.3785(5) 0.9146(9) 0.170(5) Uani 1 1 d D . . . .
C20 C 0.4460(9) -0.0907(7) 0.9503(6) 0.065(2) Uani 1 1 d . . . . .
F16 F 0.9055(9) -0.0998(6) 1.0768(5) 0.132(3) Uani 1 1 d . . . . .
C14 C 0.1442(9) 0.8329(7) 0.8475(6) 0.069(2) Uani 1 1 d . . . . .
H14A H 0.2124 0.8603 0.8308 0.104 Uiso 1 1 calc R U . . .
H14B H 0.1423 0.7961 0.9110 0.104 Uiso 1 1 calc R U . . .
H14C H 0.0767 0.8826 0.8325 0.104 Uiso 1 1 calc R U . . .
C24 C 0.7258(9) -0.3257(7) 0.8674(8) 0.075(2) Uani 1 1 d . U . . .
C25 C 0.7996(8) 0.2144(7) 0.8359(7) 0.064(2) Uani 1 1 d . . . . .
F9 F -0.0366(6) 0.4501(8) 0.7472(6) 0.149(4) Uani 1 1 d D . . . .
C12 C 0.2244(9) 0.5924(7) 0.8777(6) 0.066(2) Uani 1 1 d . . . . .
H12A H 0.1638 0.5786 0.8539 0.099 Uiso 1 1 calc R U . . .
H12B H 0.2003 0.5931 0.9362 0.099 Uiso 1 1 calc R U . . .
H12C H 0.2928 0.5445 0.8823 0.099 Uiso 1 1 calc R U . . .
C19 C 0.9036(8) -0.1704(7) 0.5538(6) 0.061(2) Uani 1 1 d . . . . .
F8 F 0.0810(8) 0.3352(7) 0.7971(7) 0.141(3) Uani 1 1 d . U . . .
F25 F 0.7837(16) -0.3428(7) 0.8052(10) 0.126(8) Uani 0.69(3) 1 d . . P A 1
C32 C 0.1255(8) 0.5235(7) 0.6245(6) 0.064(2) Uani 1 1 d . . . . .
H32 H 0.0484 0.5372 0.6098 0.077 Uiso 1 1 calc R U . . .
F7 F 0.0717(11) 0.4272(13) 0.8521(7) 0.131(8) Uani 0.80(3) 1 d . . P B 1
F26 F 0.8135(10) -0.3609(7) 0.9145(13) 0.200(7) Uani 1 1 d . U . . .
Cl2 Cl 0.9200(7) 0.8549(8) 0.2870(6) 0.139(3) Uani 0.5 1 d . U P . .
Cl1 Cl 0.7127(9) 0.9620(7) 0.2199(7) 0.145(3) Uani 0.5 1 d . U P . .
C40 C 0.785(2) 0.8855(19) 0.3131(18) 0.115(5) Uani 0.5 1 d D U P . .
H40 H 0.7884 0.9277 0.3435 0.138 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.7019(9) 0.8186(8) 0.3812(7) 0.144(3) Uani 0.5 1 d D U P . .
F7A F 0.013(4) 0.506(4) 0.808(3) 0.113(17) Uani 0.20(3) 1 d D U P B 2
F25A F 0.688(3) -0.3365(15) 0.7963(10) 0.099(9) Uani 0.31(3) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O10 2.384(6) . ?
Gd1 O13 2.393(5) . ?
Gd1 O11 2.400(6) . ?
Gd1 O7 2.401(5) . ?
Gd1 O12 2.401(5) . ?
Gd1 O8 2.402(5) . ?
Gd1 O9 2.415(6) . ?
Gd1 N3 2.581(6) . ?
Gd1 N5 2.747(6) . ?
Cu3 O6 1.943(6) . ?
Cu3 O5 1.953(5) . ?
Cu3 O3 1.959(5) . ?
Cu3 O4 1.963(5) . ?
Cu3 N6 2.368(6) . ?
C38 O4 1.258(10) . ?
C38 C37 1.373(12) . ?
C38 C39 1.552(11) . ?
C37 C36 1.385(11) . ?
C37 H37 0.9500 . ?
O3 C36 1.273(9) . ?
O1 N1 1.271(8) . ?
O5 C31 1.264(10) . ?
O2 N2 1.281(8) . ?
N4 C5 1.355(9) . ?
N4 N3 1.364(8) . ?
N4 C4 1.406(9) . ?
F23 C15 1.336(11) . ?
O9 C23 1.232(10) . ?
F11 C30 1.321(10) . ?
F1 C35 1.323(10) . ?
O7 C18 1.255(9) . ?
N5 C4 1.320(10) . ?
N5 C2 1.334(10) . ?
F6 C39 1.328(10) . ?
O8 C16 1.247(10) . ?
N6 C3 1.330(10) . ?
N6 C1 1.334(10) . ?
N3 C7 1.324(10) . ?
O13 H13A 0.8752 . ?
O13 H13B 0.8757 . ?
F5 C39 1.330(11) . ?
O10 C21 1.242(10) . ?
O6 C33 1.273(11) . ?
F4 C39 1.318(10) . ?
F19 C19 1.326(11) . ?
F12 C30 1.334(10) . ?
N1 C8 1.347(10) . ?
N1 C9 1.508(10) . ?
F22 C15 1.337(11) . ?
N2 C8 1.317(10) . ?
N2 C10 1.509(10) . ?
F2 C35 1.332(10) . ?
O12 C26 1.244(10) . ?
F15 C25 1.335(11) . ?
F14 C25 1.331(11) . ?
F20 C19 1.324(10) . ?
F21 C19 1.322(11) . ?
F30 C20 1.317(12) . ?
F10 C30 1.312(10) . ?
C7 C6 1.399(11) . ?
C7 H7 0.9500 . ?
O11 C28 1.250(10) . ?
C35 F3 1.318(10) . ?
C35 C36 1.525(12) . ?
C2 C1 1.389(11) . ?
C2 H2 0.9500 . ?
C5 C6 1.365(11) . ?
C5 H5 0.9500 . ?
F24 C15 1.311(11) . ?
F28 C20 1.311(11) . ?
C18 C17 1.377(12) . ?
C18 C19 1.521(12) . ?
C4 C3 1.390(10) . ?
C1 H1 0.9500 . ?
F13 C25 1.324(12) . ?
C6 C8 1.464(10) 2_666 ?
C28 C27 1.390(13) . ?
C28 C29 1.561(13) . ?
C3 H3 0.9500 . ?
F17 C29 1.298(12) . ?
C16 C17 1.404(12) . ?
C16 C15 1.527(12) . ?
C8 C6 1.464(10) 2_666 ?
F18 C29 1.305(13) . ?
C21 C22 1.395(12) . ?
C21 C20 1.534(13) . ?
F29 C20 1.343(12) . ?
C27 C26 1.388(13) . ?
C27 H27 0.9500 . ?
C33 C32 1.392(13) . ?
C33 C34 1.523(13) . ?
C10 C13 1.500(13) . ?
C10 C14 1.540(13) . ?
C10 C9 1.560(12) . ?
C29 F16 1.334(12) . ?
C30 C31 1.542(12) . ?
C23 C22 1.387(13) . ?
C23 C24 1.513(13) . ?
C26 C25 1.520(13) . ?
C34 F7 1.282(15) . ?
C34 F9 1.294(13) . ?
C34 F8 1.298(16) . ?
C34 F7A 1.57(4) . ?
C31 C32 1.365(13) . ?
C9 C12 1.509(12) . ?
C9 C11 1.534(12) . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
F27 C24 1.273(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 F25 1.257(15) . ?
C24 F26 1.282(16) . ?
C24 F25A 1.40(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C32 H32 0.9500 . ?
Cl2 C40 1.66(3) . ?
Cl1 C40 1.73(3) . ?
C40 Cl3 1.631(10) . ?
C40 H40 1.0000 . ?

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 Gd1 O13 146.32(19) . . ?
O10 Gd1 O11 71.94(19) . . ?
O13 Gd1 O11 75.8(2) . . ?
O10 Gd1 O7 135.50(18) . . ?
O13 Gd1 O7 67.03(17) . . ?
O11 Gd1 O7 112.48(19) . . ?
O10 Gd1 O12 90.14(19) . . ?
O13 Gd1 O12 69.86(18) . . ?
O11 Gd1 O12 70.52(19) . . ?
O7 Gd1 O12 133.99(18) . . ?
O10 Gd1 O8 74.90(18) . . ?
O13 Gd1 O8 137.58(18) . . ?
O11 Gd1 O8 135.16(19) . . ?
O7 Gd1 O8 73.16(18) . . ?
O12 Gd1 O8 138.88(18) . . ?
O10 Gd1 O9 72.78(18) . . ?
O13 Gd1 O9 104.53(19) . . ?
O11 Gd1 O9 69.02(19) . . ?
O7 Gd1 O9 68.75(18) . . ?
O12 Gd1 O9 139.21(19) . . ?
O8 Gd1 O9 72.92(19) . . ?
O10 Gd1 N3 126.99(19) . . ?
O13 Gd1 N3 79.2(2) . . ?
O11 Gd1 N3 149.32(19) . . ?
O7 Gd1 N3 72.64(19) . . ?
O12 Gd1 N3 84.39(19) . . ?
O8 Gd1 N3 75.51(19) . . ?
O9 Gd1 N3 135.51(19) . . ?
O10 Gd1 N5 70.14(18) . . ?
O13 Gd1 N5 119.21(19) . . ?
O11 Gd1 N5 118.56(19) . . ?
O7 Gd1 N5 128.54(18) . . ?
O12 Gd1 N5 63.21(18) . . ?
O8 Gd1 N5 75.67(18) . . ?
O9 Gd1 N5 136.24(18) . . ?
N3 Gd1 N5 60.45(18) . . ?
O6 Cu3 O5 92.4(2) . . ?
O6 Cu3 O3 174.1(2) . . ?
O5 Cu3 O3 86.3(2) . . ?
O6 Cu3 O4 88.4(2) . . ?
O5 Cu3 O4 172.7(2) . . ?
O3 Cu3 O4 92.2(2) . . ?
O6 Cu3 N6 90.2(2) . . ?
O5 Cu3 N6 101.7(2) . . ?
O3 Cu3 N6 95.7(2) . . ?
O4 Cu3 N6 85.5(2) . . ?
O4 C38 C37 128.8(7) . . ?
O4 C38 C39 112.9(7) . . ?
C37 C38 C39 118.3(7) . . ?
C38 C37 C36 121.9(8) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C36 O3 Cu3 123.5(5) . . ?
C31 O5 Cu3 124.6(5) . . ?
C38 O4 Cu3 123.8(5) . . ?
C5 N4 N3 111.4(6) . . ?
C5 N4 C4 128.9(6) . . ?
N3 N4 C4 119.7(6) . . ?
C23 O9 Gd1 134.3(5) . . ?
C18 O7 Gd1 132.7(5) . . ?
C4 N5 C2 115.5(6) . . ?
C4 N5 Gd1 118.8(5) . . ?
C2 N5 Gd1 122.5(5) . . ?
C16 O8 Gd1 131.6(5) . . ?
C3 N6 C1 116.8(7) . . ?
C3 N6 Cu3 126.0(5) . . ?
C1 N6 Cu3 115.4(5) . . ?
C7 N3 N4 104.9(6) . . ?
C7 N3 Gd1 132.2(5) . . ?
N4 N3 Gd1 122.2(4) . . ?
Gd1 O13 H13A 109.7 . . ?
Gd1 O13 H13B 109.5 . . ?
H13A O13 H13B 104.3 . . ?
C21 O10 Gd1 134.3(5) . . ?
C33 O6 Cu3 124.4(5) . . ?
O1 N1 C8 125.5(6) . . ?
O1 N1 C9 122.4(6) . . ?
C8 N1 C9 111.3(6) . . ?
O2 N2 C8 125.0(6) . . ?
O2 N2 C10 122.8(6) . . ?
C8 N2 C10 111.9(6) . . ?
C26 O12 Gd1 136.3(6) . . ?
N3 C7 C6 111.4(7) . . ?
N3 C7 H7 124.3 . . ?
C6 C7 H7 124.3 . . ?
C28 O11 Gd1 135.6(6) . . ?
F3 C35 F1 108.0(7) . . ?
F3 C35 F2 107.8(7) . . ?
F1 C35 F2 106.3(7) . . ?
F3 C35 C36 113.3(7) . . ?
F1 C35 C36 112.1(7) . . ?
F2 C35 C36 109.1(7) . . ?
N5 C2 C1 122.3(7) . . ?
N5 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
N4 C5 C6 106.9(7) . . ?
N4 C5 H5 126.6 . . ?
C6 C5 H5 126.6 . . ?
O7 C18 C17 127.7(7) . . ?
O7 C18 C19 113.6(7) . . ?
C17 C18 C19 118.5(7) . . ?
O3 C36 C37 128.2(7) . . ?
O3 C36 C35 113.1(7) . . ?
C37 C36 C35 118.6(7) . . ?
N5 C4 C3 123.2(7) . . ?
N5 C4 N4 115.9(6) . . ?
C3 C4 N4 120.8(7) . . ?
N6 C1 C2 121.3(7) . . ?
N6 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C5 C6 C7 105.4(6) . . ?
C5 C6 C8 126.0(7) . 2_666 ?
C7 C6 C8 128.5(7) . 2_666 ?
O11 C28 C27 128.7(8) . . ?
O11 C28 C29 112.7(8) . . ?
C27 C28 C29 118.6(8) . . ?
N6 C3 C4 120.8(7) . . ?
N6 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
O8 C16 C17 128.8(8) . . ?
O8 C16 C15 116.2(7) . . ?
C17 C16 C15 115.0(7) . . ?
N2 C8 N1 110.3(6) . . ?
N2 C8 C6 125.8(7) . 2_666 ?
N1 C8 C6 123.9(7) . 2_666 ?
O10 C21 C22 128.0(8) . . ?
O10 C21 C20 115.7(8) . . ?
C22 C21 C20 116.3(8) . . ?
C26 C27 C28 119.7(8) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
O6 C33 C32 128.2(8) . . ?
O6 C33 C34 113.2(8) . . ?
C32 C33 C34 118.6(9) . . ?
C13 C10 N2 106.9(7) . . ?
C13 C10 C14 110.7(8) . . ?
N2 C10 C14 109.3(7) . . ?
C13 C10 C9 114.4(8) . . ?
N2 C10 C9 100.6(6) . . ?
C14 C10 C9 114.0(7) . . ?
F17 C29 F18 108.3(10) . . ?
F17 C29 F16 106.3(9) . . ?
F18 C29 F16 107.1(9) . . ?
F17 C29 C28 110.6(8) . . ?
F18 C29 C28 112.0(8) . . ?
F16 C29 C28 112.3(9) . . ?
F10 C30 F11 108.5(7) . . ?
F10 C30 F12 106.6(7) . . ?
F11 C30 F12 107.1(7) . . ?
F10 C30 C31 112.7(7) . . ?
F11 C30 C31 112.2(7) . . ?
F12 C30 C31 109.5(7) . . ?
O9 C23 C22 127.4(8) . . ?
O9 C23 C24 114.5(8) . . ?
C22 C23 C24 118.0(8) . . ?
F24 C15 F23 107.0(8) . . ?
F24 C15 F22 107.6(8) . . ?
F23 C15 F22 106.1(7) . . ?
F24 C15 C16 112.9(7) . . ?
F23 C15 C16 112.6(7) . . ?
F22 C15 C16 110.3(7) . . ?
O12 C26 C27 128.5(8) . . ?
O12 C26 C25 113.3(8) . . ?
C27 C26 C25 118.2(8) . . ?
F7 C34 F9 115.1(12) . . ?
F7 C34 F8 101.0(13) . . ?
F9 C34 F8 100.7(11) . . ?
F7 C34 C33 112.3(10) . . ?
F9 C34 C33 115.0(10) . . ?
F8 C34 C33 111.1(10) . . ?
F9 C34 F7A 78.4(15) . . ?
F8 C34 F7A 146(2) . . ?
C33 C34 F7A 100.0(19) . . ?
O5 C31 C32 128.5(8) . . ?
O5 C31 C30 113.7(7) . . ?
C32 C31 C30 117.8(8) . . ?
N1 C9 C12 109.6(7) . . ?
N1 C9 C11 105.5(7) . . ?
C12 C9 C11 111.0(8) . . ?
N1 C9 C10 100.6(6) . . ?
C12 C9 C10 115.8(7) . . ?
C11 C9 C10 113.3(7) . . ?
C18 C17 C16 122.8(8) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C23 C22 C21 123.2(8) . . ?
C23 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
F4 C39 F6 108.9(8) . . ?
F4 C39 F5 108.1(7) . . ?
F6 C39 F5 107.3(7) . . ?
F4 C39 C38 109.3(7) . . ?
F6 C39 C38 110.9(7) . . ?
F5 C39 C38 112.3(7) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C13 H13C 109.5 . . ?
C10 C13 H13D 109.5 . . ?
H13C C13 H13D 109.5 . . ?
C10 C13 H13E 109.5 . . ?
H13C C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
F28 C20 F30 109.5(9) . . ?
F28 C20 F29 106.0(8) . . ?
F30 C20 F29 104.0(8) . . ?
F28 C20 C21 113.6(7) . . ?
F30 C20 C21 111.2(7) . . ?
F29 C20 C21 112.0(8) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F25 C24 F27 119.9(11) . . ?
F25 C24 F26 89.5(13) . . ?
F27 C24 F26 100.5(12) . . ?
F27 C24 F25A 85.7(12) . . ?
F26 C24 F25A 135.7(17) . . ?
F25 C24 C23 115.7(10) . . ?
F27 C24 C23 115.8(9) . . ?
F26 C24 C23 109.6(10) . . ?
F25A C24 C23 106.5(13) . . ?
F13 C25 F14 106.1(9) . . ?
F13 C25 F15 106.9(8) . . ?
F14 C25 F15 106.5(7) . . ?
F13 C25 C26 110.6(7) . . ?
F14 C25 C26 111.6(7) . . ?
F15 C25 C26 114.7(8) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F21 C19 F20 107.4(8) . . ?
F21 C19 F19 105.4(7) . . ?
F20 C19 F19 106.0(8) . . ?
F21 C19 C18 112.2(7) . . ?
F20 C19 C18 114.1(7) . . ?
F19 C19 C18 111.1(7) . . ?
C31 C32 C33 121.7(8) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
Cl3 C40 Cl2 128(2) . . ?
Cl3 C40 Cl1 110.0(17) . . ?
Cl2 C40 Cl1 110.3(14) . . ?
Cl3 C40 H40 101.7 . . ?
Cl2 C40 H40 101.7 . . ?
Cl1 C40 H40 101.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C38 C37 C36 0.9(13) . . . . ?
C39 C38 C37 C36 -177.1(7) . . . . ?
C37 C38 O4 Cu3 -8.9(11) . . . . ?
C39 C38 O4 Cu3 169.2(5) . . . . ?
C5 N4 N3 C7 0.0(8) . . . . ?
C4 N4 N3 C7 179.0(6) . . . . ?
C5 N4 N3 Gd1 -171.3(4) . . . . ?
C4 N4 N3 Gd1 7.7(8) . . . . ?
N4 N3 C7 C6 0.0(8) . . . . ?
Gd1 N3 C7 C6 170.0(5) . . . . ?
C4 N5 C2 C1 -0.6(11) . . . . ?
Gd1 N5 C2 C1 158.9(6) . . . . ?
N3 N4 C5 C6 0.1(8) . . . . ?
C4 N4 C5 C6 -178.8(7) . . . . ?
Gd1 O7 C18 C17 15.9(12) . . . . ?
Gd1 O7 C18 C19 -168.3(5) . . . . ?
Cu3 O3 C36 C37 9.6(11) . . . . ?
Cu3 O3 C36 C35 -167.3(5) . . . . ?
C38 C37 C36 O3 -1.3(13) . . . . ?
C38 C37 C36 C35 175.4(7) . . . . ?
F3 C35 C36 O3 -170.1(7) . . . . ?
F1 C35 C36 O3 -47.7(10) . . . . ?
F2 C35 C36 O3 69.8(9) . . . . ?
F3 C35 C36 C37 12.7(11) . . . . ?
F1 C35 C36 C37 135.1(8) . . . . ?
F2 C35 C36 C37 -107.4(8) . . . . ?
C2 N5 C4 C3 2.1(10) . . . . ?
Gd1 N5 C4 C3 -158.3(6) . . . . ?
C2 N5 C4 N4 179.9(6) . . . . ?
Gd1 N5 C4 N4 19.6(8) . . . . ?
C5 N4 C4 N5 160.5(7) . . . . ?
N3 N4 C4 N5 -18.3(9) . . . . ?
C5 N4 C4 C3 -21.6(11) . . . . ?
N3 N4 C4 C3 159.6(6) . . . . ?
C3 N6 C1 C2 0.6(11) . . . . ?
Cu3 N6 C1 C2 -165.5(6) . . . . ?
N5 C2 C1 N6 -0.7(12) . . . . ?
N4 C5 C6 C7 -0.1(8) . . . . ?
N4 C5 C6 C8 177.4(7) . . . 2_666 ?
N3 C7 C6 C5 0.1(9) . . . . ?
N3 C7 C6 C8 -177.3(7) . . . 2_666 ?
Gd1 O11 C28 C27 -9.4(14) . . . . ?
Gd1 O11 C28 C29 168.5(6) . . . . ?
C1 N6 C3 C4 0.8(11) . . . . ?
Cu3 N6 C3 C4 165.2(5) . . . . ?
N5 C4 C3 N6 -2.3(11) . . . . ?
N4 C4 C3 N6 180.0(6) . . . . ?
Gd1 O8 C16 C17 -14.2(13) . . . . ?
Gd1 O8 C16 C15 163.3(6) . . . . ?
O2 N2 C8 N1 177.1(7) . . . . ?
C10 N2 C8 N1 -9.2(9) . . . . ?
O2 N2 C8 C6 -0.8(12) . . . 2_666 ?
C10 N2 C8 C6 172.9(7) . . . 2_666 ?
O1 N1 C8 N2 -176.5(7) . . . . ?
C9 N1 C8 N2 -7.0(9) . . . . ?
O1 N1 C8 C6 1.4(12) . . . 2_666 ?
C9 N1 C8 C6 171.0(7) . . . 2_666 ?
Gd1 O10 C21 C22 0.0(14) . . . . ?
Gd1 O10 C21 C20 179.8(6) . . . . ?
O11 C28 C27 C26 1.4(14) . . . . ?
C29 C28 C27 C26 -176.4(8) . . . . ?
Cu3 O6 C33 C32 2.0(13) . . . . ?
Cu3 O6 C33 C34 179.6(7) . . . . ?
O2 N2 C10 C13 74.3(9) . . . . ?
C8 N2 C10 C13 -99.6(8) . . . . ?
O2 N2 C10 C14 -45.6(10) . . . . ?
C8 N2 C10 C14 140.5(7) . . . . ?
O2 N2 C10 C9 -165.9(7) . . . . ?
C8 N2 C10 C9 20.2(8) . . . . ?
O11 C28 C29 F17 -71.6(11) . . . . ?
C27 C28 C29 F17 106.5(10) . . . . ?
O11 C28 C29 F18 49.3(11) . . . . ?
C27 C28 C29 F18 -132.6(10) . . . . ?
O11 C28 C29 F16 169.8(9) . . . . ?
C27 C28 C29 F16 -12.0(13) . . . . ?
Gd1 O9 C23 C22 2.9(14) . . . . ?
Gd1 O9 C23 C24 179.9(6) . . . . ?
O8 C16 C15 F24 13.3(12) . . . . ?
C17 C16 C15 F24 -168.9(9) . . . . ?
O8 C16 C15 F23 134.6(8) . . . . ?
C17 C16 C15 F23 -47.5(11) . . . . ?
O8 C16 C15 F22 -107.1(9) . . . . ?
C17 C16 C15 F22 70.8(10) . . . . ?
Gd1 O12 C26 C27 2.5(14) . . . . ?
Gd1 O12 C26 C25 -177.4(5) . . . . ?
C28 C27 C26 O12 2.1(14) . . . . ?
C28 C27 C26 C25 -178.1(8) . . . . ?
O6 C33 C34 F7 43.8(16) . . . . ?
C32 C33 C34 F7 -138.4(13) . . . . ?
O6 C33 C34 F9 178.1(11) . . . . ?
C32 C33 C34 F9 -4.1(17) . . . . ?
O6 C33 C34 F8 -68.5(13) . . . . ?
C32 C33 C34 F8 109.4(12) . . . . ?
O6 C33 C34 F7A 96.3(19) . . . . ?
C32 C33 C34 F7A -86(2) . . . . ?
Cu3 O5 C31 C32 -5.0(12) . . . . ?
Cu3 O5 C31 C30 175.2(5) . . . . ?
F10 C30 C31 O5 149.0(8) . . . . ?
F11 C30 C31 O5 26.2(10) . . . . ?
F12 C30 C31 O5 -92.6(8) . . . . ?
F10 C30 C31 C32 -30.8(11) . . . . ?
F11 C30 C31 C32 -153.6(8) . . . . ?
F12 C30 C31 C32 87.6(10) . . . . ?
O1 N1 C9 C12 -48.9(10) . . . . ?
C8 N1 C9 C12 141.2(7) . . . . ?
O1 N1 C9 C11 70.7(9) . . . . ?
C8 N1 C9 C11 -99.3(8) . . . . ?
O1 N1 C9 C10 -171.3(7) . . . . ?
C8 N1 C9 C10 18.8(8) . . . . ?
C13 C10 C9 N1 92.8(8) . . . . ?
N2 C10 C9 N1 -21.4(7) . . . . ?
C14 C10 C9 N1 -138.3(7) . . . . ?
C13 C10 C9 C12 -25.2(10) . . . . ?
N2 C10 C9 C12 -139.4(7) . . . . ?
C14 C10 C9 C12 103.8(9) . . . . ?
C13 C10 C9 C11 -155.1(7) . . . . ?
N2 C10 C9 C11 90.7(8) . . . . ?
C14 C10 C9 C11 -26.2(10) . . . . ?
O7 C18 C17 C16 -2.3(14) . . . . ?
C19 C18 C17 C16 -178.0(8) . . . . ?
O8 C16 C17 C18 1.6(15) . . . . ?
C15 C16 C17 C18 -176.0(8) . . . . ?
O9 C23 C22 C21 -0.2(16) . . . . ?
C24 C23 C22 C21 -177.1(9) . . . . ?
O10 C21 C22 C23 -1.3(16) . . . . ?
C20 C21 C22 C23 178.9(9) . . . . ?
O4 C38 C39 F4 -77.1(9) . . . . ?
C37 C38 C39 F4 101.2(9) . . . . ?
O4 C38 C39 F6 42.9(10) . . . . ?
C37 C38 C39 F6 -138.8(8) . . . . ?
O4 C38 C39 F5 162.9(7) . . . . ?
C37 C38 C39 F5 -18.8(11) . . . . ?
O10 C21 C20 F28 -3.6(12) . . . . ?
C22 C21 C20 F28 176.2(9) . . . . ?
O10 C21 C20 F30 120.4(9) . . . . ?
C22 C21 C20 F30 -59.8(12) . . . . ?
O10 C21 C20 F29 -123.7(8) . . . . ?
C22 C21 C20 F29 56.1(11) . . . . ?
O9 C23 C24 F25 -19.1(17) . . . . ?
C22 C23 C24 F25 158.2(14) . . . . ?
O9 C23 C24 F27 -167.1(11) . . . . ?
C22 C23 C24 F27 10.2(16) . . . . ?
O9 C23 C24 F26 80.1(14) . . . . ?
C22 C23 C24 F26 -102.6(13) . . . . ?
O9 C23 C24 F25A -73.8(16) . . . . ?
C22 C23 C24 F25A 103.5(16) . . . . ?
O12 C26 C25 F13 -69.2(10) . . . . ?
C27 C26 C25 F13 110.9(9) . . . . ?
O12 C26 C25 F14 48.6(10) . . . . ?
C27 C26 C25 F14 -131.2(8) . . . . ?
O12 C26 C25 F15 169.8(7) . . . . ?
C27 C26 C25 F15 -10.1(12) . . . . ?
O7 C18 C19 F21 51.6(10) . . . . ?
C17 C18 C19 F21 -132.1(8) . . . . ?
O7 C18 C19 F20 174.1(8) . . . . ?
C17 C18 C19 F20 -9.6(12) . . . . ?
O7 C18 C19 F19 -66.1(9) . . . . ?
C17 C18 C19 F19 110.1(9) . . . . ?
O5 C31 C32 C33 0.6(15) . . . . ?
C30 C31 C32 C33 -179.6(8) . . . . ?
O6 C33 C32 C31 1.1(16) . . . . ?
C34 C33 C32 C31 -176.4(10) . . . . ?

_refine_diff_density_max         1.976
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.177



