# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1465134'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H35 Br2 Cu F30 Gd N6 O14'
_chemical_formula_sum            'C49 H35 Br2 Cu F30 Gd N6 O14'
_chemical_formula_weight         1882.43

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'
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'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_HALL  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.622(6)
_cell_length_b                   10.446(2)
_cell_length_c                   23.476(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.661(3)
_cell_angle_gamma                90.00
_cell_volume                     6455(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      1.8208
_cell_measurement_theta_max      27.9344

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3664
_exptl_absorpt_coefficient_mu    2.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_T_max  0.477
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31545
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.65
_reflns_number_total             7535
_reflns_number_gt                6608
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+70.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7535
_refine_ls_number_parameters     480
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1551
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.025
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.0000 0.98702(3) 0.2500 0.01601(11) Uani 1 2 d S . .
Cu1 Cu 0.2500 1.2500 0.5000 0.02158(19) Uani 1 2 d S . .
Br1 Br 0.09718(2) 0.87683(6) 0.48498(2) 0.03521(16) Uani 1 1 d . . .
O7 O 0.22871(14) 1.3964(3) 0.44456(16) 0.0267(7) Uani 1 1 d . . .
O2 O 0.08016(13) 0.9011(4) 0.25982(16) 0.0257(7) Uani 1 1 d . . .
N3 N 0.19597(16) 1.1350(4) 0.44910(18) 0.0235(8) Uani 1 1 d . . .
C1 C 0.16140(19) 1.0176(5) 0.3592(2) 0.0228(9) Uani 1 1 d . . .
O3 O 0.05692(15) 1.1545(4) 0.26348(19) 0.0327(8) Uani 1 1 d . . .
F6 F 0.15168(14) 1.2905(4) 0.28411(18) 0.0457(9) Uani 1 1 d . . .
F7 F 0.07348(18) 0.6184(4) 0.38871(19) 0.0581(12) Uani 1 1 d . . .
O6 O 0.31196(15) 1.1803(4) 0.45615(17) 0.0298(8) Uani 1 1 d . . .
O5 O 0.01359(14) 0.8151(4) 0.31336(17) 0.0286(8) Uani 1 1 d . . .
C4 C 0.1344(2) 0.9727(5) 0.4444(2) 0.0255(10) Uani 1 1 d . . .
F13 F 0.1989(2) 1.7212(4) 0.4326(2) 0.0659(14) Uani 1 1 d . . .
N2 N 0.12454(15) 0.9355(4) 0.25547(18) 0.0224(8) Uani 1 1 d . . .
N1 N 0.20304(18) 1.0085(5) 0.2775(2) 0.0287(9) Uani 1 1 d . . .
F15 F 0.1942(2) 1.5936(5) 0.36129(19) 0.0697(14) Uani 1 1 d . . .
F14 F 0.26632(17) 1.6277(4) 0.4256(2) 0.0553(11) Uani 1 1 d . . .
O1 O 0.24560(16) 1.0591(5) 0.3057(2) 0.0457(11) Uani 1 1 d . . .
C3 C 0.1664(2) 1.0678(5) 0.4746(2) 0.0252(10) Uani 1 1 d . . .
H3 H 0.1677 1.0862 0.5138 0.030 Uiso 1 1 calc R . .
C5 C 0.13100(18) 0.9465(5) 0.3854(2) 0.0233(9) Uani 1 1 d . . .
H5 H 0.1091 0.8836 0.3640 0.028 Uiso 1 1 calc R . .
C9 C 0.1002(2) 0.9028(6) 0.1458(2) 0.0346(12) Uani 1 1 d . . .
H9A H 0.0727 0.8466 0.1459 0.052 Uiso 1 1 calc R . .
H9B H 0.1127 0.8811 0.1131 0.052 Uiso 1 1 calc R . .
H9C H 0.0883 0.9897 0.1415 0.052 Uiso 1 1 calc R . .
C7 C 0.1426(2) 0.8887(5) 0.2043(2) 0.0267(10) Uani 1 1 d . . .
F9 F 0.00119(19) 0.6692(5) 0.4002(2) 0.0659(13) Uani 1 1 d . . .
F11 F 0.3881(2) 1.1261(6) 0.4129(3) 0.095(2) Uani 1 1 d . . .
C23 C 0.3190(3) 0.9783(6) 0.5050(3) 0.0360(13) Uani 1 1 d . . .
H23 H 0.3313 0.8958 0.5037 0.043 Uiso 1 1 calc R . .
F10 F 0.4095(2) 0.9737(6) 0.4717(3) 0.0804(19) Uani 1 1 d . . .
C6 C 0.16196(19) 0.9897(4) 0.2985(2) 0.0225(9) Uani 1 1 d . . .
C2 C 0.19349(18) 1.1116(5) 0.3923(2) 0.0226(9) Uani 1 1 d . . .
H2 H 0.2136 1.1591 0.3746 0.027 Uiso 1 1 calc R . .
F8 F 0.0087(3) 0.4995(5) 0.3512(3) 0.096(2) Uani 1 1 d U . .
C19 C 0.0108(2) 0.6985(5) 0.3041(3) 0.0322(11) Uani 1 1 d . . .
C24 C 0.2166(3) 1.6117(6) 0.4187(3) 0.0386(13) Uani 1 1 d . . .
C22 C 0.3295(2) 1.0717(5) 0.4666(2) 0.0305(11) Uani 1 1 d . . .
C25 C 0.2083(2) 1.4979(5) 0.4559(2) 0.0274(10) Uani 1 1 d . . .
C13 C 0.1059(3) 1.3399(6) 0.2779(4) 0.0527(19) Uani 1 1 d . . .
C18 C 0.0231(3) 0.6193(6) 0.3615(3) 0.0456(16) Uani 1 1 d . . .
C11 C 0.1775(3) 1.1027(6) 0.1791(3) 0.0416(14) Uani 1 1 d . . .
H11A H 0.1476 1.1391 0.1855 0.062 Uiso 1 1 calc R . .
H11B H 0.1714 1.0883 0.1371 0.062 Uiso 1 1 calc R . .
H11C H 0.2055 1.1607 0.1936 0.062 Uiso 1 1 calc R . .
C10 C 0.1567(3) 0.7488(5) 0.2191(3) 0.0399(14) Uani 1 1 d . . .
H10A H 0.1809 0.7431 0.2582 0.060 Uiso 1 1 calc R . .
H10B H 0.1712 0.7140 0.1902 0.060 Uiso 1 1 calc R . .
H10C H 0.1267 0.7013 0.2183 0.060 Uiso 1 1 calc R . .
C12 C 0.2362(2) 0.9133(8) 0.1999(3) 0.0464(16) Uani 1 1 d . . .
H12A H 0.2644 0.9714 0.2105 0.070 Uiso 1 1 calc R . .
H12B H 0.2278 0.8923 0.1582 0.070 Uiso 1 1 calc R . .
H12C H 0.2450 0.8366 0.2233 0.070 Uiso 1 1 calc R . .
C21 C 0.3693(3) 1.0297(7) 0.4352(3) 0.0470(16) Uani 1 1 d . . .
F5 F 0.0893(5) 1.3939(13) 0.2314(5) 0.207(6) Uani 1 1 d . . .
F12 F 0.3492(3) 0.9508(10) 0.3925(4) 0.133(3) Uani 1 1 d . . .
F4 F 0.1103(4) 1.4203(11) 0.3189(4) 0.154(4) Uani 1 1 d . . .
O4 O 0.00808(15) 1.0675(4) 0.34376(17) 0.0331(8) Uani 1 1 d . . .
C14 C 0.0707(3) 1.2377(9) 0.2992(5) 0.070(3) Uani 1 1 d . . .
C16A C 0.0276(3) 1.1609(8) 0.3700(4) 0.0209(18) Uani 0.50 1 d PD . .
C15 C 0.0587(4) 1.2510(8) 0.3539(5) 0.075(3) Uani 1 1 d D . .
H15 H 0.0715 1.3200 0.3790 0.089 Uiso 1 1 calc R . .
C8 C 0.1899(2) 0.9769(6) 0.2122(2) 0.0309(11) Uani 1 1 d . . .
F1 F 0.0008(3) 1.0951(5) 0.4536(2) 0.0774(16) Uani 1 1 d . . .
C17 C 0.0125(3) 1.1961(7) 0.4272(3) 0.0448(15) Uani 1 1 d . . .
F2 F -0.0175(4) 1.2834(9) 0.4280(5) 0.175(5) Uani 1 1 d . . .
F3 F 0.0562(4) 1.2301(11) 0.4575(6) 0.186(5) Uani 1 1 d . . .
C20 C 0.0000 0.6334(8) 0.2500 0.0379(18) Uani 1 2 d S . .
H20 H 0.0000 0.5444 0.2500 0.045 Uiso 1 2 calc SR . .
C16B C -0.0110(6) 1.1755(13) 0.3596(7) 0.049(3) Uani 0.50 1 d 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
Gd1 O5 2.289(4) 2 ?
Gd1 O5 2.289(4) . ?
Gd1 O4 2.303(4) . ?
Gd1 O4 2.303(4) 2 ?
Gd1 O3 2.309(4) 2 ?
Gd1 O3 2.309(4) . ?
Gd1 O2 2.335(3) 2 ?
Gd1 O2 2.335(3) . ?
Cu1 O7 1.978(4) 7_576 ?
Cu1 O7 1.978(4) . ?
Cu1 N3 2.004(4) 7_576 ?
Cu1 N3 2.004(4) . ?
Cu1 O6 2.364(4) 7_576 ?
Cu1 O6 2.364(4) . ?
Br1 C4 1.889(5) . ?
O7 C25 1.268(6) . ?
O2 N2 1.311(5) . ?
N3 C2 1.336(6) . ?
N3 C3 1.347(7) . ?
C1 C2 1.392(7) . ?
C1 C5 1.397(7) . ?
C1 C6 1.459(7) . ?
O3 C14 1.188(10) . ?
F6 C13 1.332(8) . ?
F7 C18 1.344(9) . ?
O6 C22 1.228(7) . ?
O5 C19 1.235(7) . ?
C4 C3 1.375(7) . ?
C4 C5 1.385(7) . ?
F13 C24 1.322(7) . ?
N2 C6 1.332(6) . ?
N2 C7 1.516(6) . ?
N1 O1 1.276(6) . ?
N1 C6 1.381(7) . ?
N1 C8 1.499(7) . ?
F15 C24 1.314(8) . ?
F14 C24 1.344(8) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C9 C7 1.517(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 C10 1.525(8) . ?
C7 C8 1.563(8) . ?
F9 C18 1.340(9) . ?
F11 C21 1.313(9) . ?
C23 C25 1.375(8) 7_576 ?
C23 C22 1.418(8) . ?
C23 H23 0.9300 . ?
F10 C21 1.316(9) . ?
C2 H2 0.9300 . ?
F8 C18 1.313(8) . ?
C19 C20 1.392(7) . ?
C19 C18 1.529(8) . ?
C24 C25 1.534(8) . ?
C22 C21 1.558(8) . ?
C25 C23 1.375(8) 7_576 ?
C13 F5 1.190(11) . ?
C13 F4 1.255(11) . ?
C13 C14 1.622(12) . ?
C11 C8 1.513(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 C8 1.544(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 F12 1.288(10) . ?
O4 C16A 1.192(10) . ?
O4 C16B 1.345(15) . ?
C14 C15 1.426(14) . ?
C16A C16B 1.032(18) . ?
C16A C15 1.401(8) . ?
C16A C17 1.566(11) . ?
C15 H15 0.9300 . ?
F1 C17 1.312(9) . ?
C17 F2 1.235(9) . ?
C17 F3 1.254(10) . ?
C17 C16B 1.536(16) . ?
C20 C19 1.392(7) 2 ?
C20 H20 0.9300 . ?

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
O5 Gd1 O5 76.63(19) 2 . ?
O5 Gd1 O4 148.94(14) 2 . ?
O5 Gd1 O4 73.51(14) . . ?
O5 Gd1 O4 73.51(14) 2 2 ?
O5 Gd1 O4 148.93(14) . 2 ?
O4 Gd1 O4 137.2(2) . 2 ?
O5 Gd1 O3 122.34(14) 2 2 ?
O5 Gd1 O3 130.86(14) . 2 ?
O4 Gd1 O3 73.68(15) . 2 ?
O4 Gd1 O3 74.22(14) 2 2 ?
O5 Gd1 O3 130.86(14) 2 . ?
O5 Gd1 O3 122.34(14) . . ?
O4 Gd1 O3 74.21(14) . . ?
O4 Gd1 O3 73.68(15) 2 . ?
O3 Gd1 O3 81.5(2) 2 . ?
O5 Gd1 O2 70.77(13) 2 2 ?
O5 Gd1 O2 74.11(13) . 2 ?
O4 Gd1 O2 92.79(13) . 2 ?
O4 Gd1 O2 103.41(13) 2 2 ?
O3 Gd1 O2 72.06(13) 2 2 ?
O3 Gd1 O2 152.96(14) . 2 ?
O5 Gd1 O2 74.11(13) 2 . ?
O5 Gd1 O2 70.76(13) . . ?
O4 Gd1 O2 103.41(13) . . ?
O4 Gd1 O2 92.79(13) 2 . ?
O3 Gd1 O2 152.96(14) 2 . ?
O3 Gd1 O2 72.06(13) . . ?
O2 Gd1 O2 134.78(19) 2 . ?
O7 Cu1 O7 179.997(1) 7_576 . ?
O7 Cu1 N3 92.97(16) 7_576 7_576 ?
O7 Cu1 N3 87.03(16) . 7_576 ?
O7 Cu1 N3 87.03(16) 7_576 . ?
O7 Cu1 N3 92.97(16) . . ?
N3 Cu1 N3 179.997(1) 7_576 . ?
O7 Cu1 O6 93.54(14) 7_576 7_576 ?
O7 Cu1 O6 86.46(14) . 7_576 ?
N3 Cu1 O6 93.57(15) 7_576 7_576 ?
N3 Cu1 O6 86.43(15) . 7_576 ?
O7 Cu1 O6 86.46(14) 7_576 . ?
O7 Cu1 O6 93.53(14) . . ?
N3 Cu1 O6 86.43(15) 7_576 . ?
N3 Cu1 O6 93.57(15) . . ?
O6 Cu1 O6 179.999(1) 7_576 . ?
C25 O7 Cu1 124.8(3) . . ?
N2 O2 Gd1 140.2(3) . . ?
C2 N3 C3 119.5(4) . . ?
C2 N3 Cu1 120.5(3) . . ?
C3 N3 Cu1 119.3(3) . . ?
C2 C1 C5 119.6(4) . . ?
C2 C1 C6 119.6(5) . . ?
C5 C1 C6 120.7(4) . . ?
C14 O3 Gd1 135.2(6) . . ?
C22 O6 Cu1 119.5(4) . . ?
C19 O5 Gd1 132.1(4) . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 Br1 119.0(4) . . ?
C5 C4 Br1 121.1(4) . . ?
O2 N2 C6 125.9(4) . . ?
O2 N2 C7 120.9(4) . . ?
C6 N2 C7 111.8(4) . . ?
O1 N1 C6 126.9(5) . . ?
O1 N1 C8 121.4(4) . . ?
C6 N1 C8 111.2(4) . . ?
N3 C3 C4 121.9(4) . . ?
N3 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C4 C5 C1 117.9(5) . . ?
C4 C5 H5 121.1 . . ?
C1 C5 H5 121.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C7 C9 109.6(4) . . ?
N2 C7 C10 104.5(4) . . ?
C9 C7 C10 111.9(5) . . ?
N2 C7 C8 100.3(4) . . ?
C9 C7 C8 116.1(5) . . ?
C10 C7 C8 113.1(5) . . ?
C25 C23 C22 124.0(5) 7_576 . ?
C25 C23 H23 118.0 7_576 . ?
C22 C23 H23 118.0 . . ?
N2 C6 N1 108.8(4) . . ?
N2 C6 C1 126.1(5) . . ?
N1 C6 C1 125.0(5) . . ?
N3 C2 C1 121.2(5) . . ?
N3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
O5 C19 C20 128.8(6) . . ?
O5 C19 C18 113.2(5) . . ?
C20 C19 C18 118.0(6) . . ?
F15 C24 F13 106.5(5) . . ?
F15 C24 F14 106.6(5) . . ?
F13 C24 F14 107.6(6) . . ?
F15 C24 C25 111.6(6) . . ?
F13 C24 C25 113.5(5) . . ?
F14 C24 C25 110.6(5) . . ?
O6 C22 C23 128.1(5) . . ?
O6 C22 C21 117.3(5) . . ?
C23 C22 C21 114.6(5) . . ?
O7 C25 C23 131.4(5) . 7_576 ?
O7 C25 C24 112.1(5) . . ?
C23 C25 C24 116.6(5) 7_576 . ?
F5 C13 F4 107.8(10) . . ?
F5 C13 F6 111.9(9) . . ?
F4 C13 F6 107.9(7) . . ?
F5 C13 C14 119.6(10) . . ?
F4 C13 C14 97.5(8) . . ?
F6 C13 C14 110.5(6) . . ?
F8 C18 F9 108.8(7) . . ?
F8 C18 F7 107.1(6) . . ?
F9 C18 F7 107.2(6) . . ?
F8 C18 C19 112.2(6) . . ?
F9 C18 C19 111.2(5) . . ?
F7 C18 C19 110.1(6) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F12 C21 F11 108.0(7) . . ?
F12 C21 F10 107.5(8) . . ?
F11 C21 F10 104.0(7) . . ?
F12 C21 C22 110.5(7) . . ?
F11 C21 C22 113.2(6) . . ?
F10 C21 C22 113.2(5) . . ?
C16A O4 C16B 47.5(8) . . ?
C16A O4 Gd1 133.7(5) . . ?
C16B O4 Gd1 129.6(7) . . ?
O3 C14 C15 126.6(9) . . ?
O3 C14 C13 110.9(8) . . ?
C15 C14 C13 122.5(8) . . ?
C16B C16A O4 74.0(9) . . ?
C16B C16A C15 120.7(12) . . ?
O4 C16A C15 128.9(8) . . ?
C16B C16A C17 69.0(10) . . ?
O4 C16A C17 116.0(7) . . ?
C15 C16A C17 114.7(8) . . ?
C16A C15 C14 120.4(8) . . ?
C16A C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N1 C8 C11 106.3(5) . . ?
N1 C8 C12 109.2(5) . . ?
C11 C8 C12 110.4(5) . . ?
N1 C8 C7 100.8(4) . . ?
C11 C8 C7 113.6(5) . . ?
C12 C8 C7 115.6(5) . . ?
F2 C17 F3 108.4(10) . . ?
F2 C17 F1 109.0(7) . . ?
F3 C17 F1 107.0(9) . . ?
F2 C17 C16B 92.6(9) . . ?
F3 C17 C16B 131.1(10) . . ?
F1 C17 C16B 106.7(7) . . ?
F2 C17 C16A 122.8(8) . . ?
F3 C17 C16A 95.2(8) . . ?
F1 C17 C16A 112.5(6) . . ?
C16B C17 C16A 38.8(7) . . ?
C19 C20 C19 121.5(8) 2 . ?
C19 C20 H20 119.3 2 . ?
C19 C20 H20 119.3 . . ?
C16A C16B O4 58.5(9) . . ?
C16A C16B C17 72.1(11) . . ?
O4 C16B C17 108.9(11) . . ?

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
O7 Cu1 O7 C25 -151(7) 7_576 . . . ?
N3 Cu1 O7 C25 -68.6(4) 7_576 . . . ?
N3 Cu1 O7 C25 111.4(4) . . . . ?
O6 Cu1 O7 C25 25.1(4) 7_576 . . . ?
O6 Cu1 O7 C25 -154.9(4) . . . . ?
O5 Gd1 O2 N2 124.4(5) 2 . . . ?
O5 Gd1 O2 N2 -154.5(5) . . . . ?
O4 Gd1 O2 N2 -87.6(5) . . . . ?
O4 Gd1 O2 N2 52.4(5) 2 . . . ?
O3 Gd1 O2 N2 -7.3(6) 2 . . . ?
O3 Gd1 O2 N2 -19.4(4) . . . . ?
O2 Gd1 O2 N2 164.5(5) 2 . . . ?
O7 Cu1 N3 C2 -122.0(4) 7_576 . . . ?
O7 Cu1 N3 C2 58.0(4) . . . . ?
N3 Cu1 N3 C2 -31(9) 7_576 . . . ?
O6 Cu1 N3 C2 144.2(4) 7_576 . . . ?
O6 Cu1 N3 C2 -35.8(4) . . . . ?
O7 Cu1 N3 C3 49.0(4) 7_576 . . . ?
O7 Cu1 N3 C3 -131.0(4) . . . . ?
N3 Cu1 N3 C3 140(9) 7_576 . . . ?
O6 Cu1 N3 C3 -44.7(4) 7_576 . . . ?
O6 Cu1 N3 C3 135.3(4) . . . . ?
O5 Gd1 O3 C14 -169.1(8) 2 . . . ?
O5 Gd1 O3 C14 -68.4(8) . . . . ?
O4 Gd1 O3 C14 -10.2(8) . . . . ?
O4 Gd1 O3 C14 141.1(8) 2 . . . ?
O3 Gd1 O3 C14 65.1(8) 2 . . . ?
O2 Gd1 O3 C14 53.5(9) 2 . . . ?
O2 Gd1 O3 C14 -120.4(8) . . . . ?
O7 Cu1 O6 C22 16.1(4) 7_576 . . . ?
O7 Cu1 O6 C22 -163.9(4) . . . . ?
N3 Cu1 O6 C22 109.3(4) 7_576 . . . ?
N3 Cu1 O6 C22 -70.7(4) . . . . ?
O6 Cu1 O6 C22 -171(5) 7_576 . . . ?
O5 Gd1 O5 C19 -1.4(4) 2 . . . ?
O4 Gd1 O5 C19 169.9(5) . . . . ?
O4 Gd1 O5 C19 -17.7(6) 2 . . . ?
O3 Gd1 O5 C19 120.0(5) 2 . . . ?
O3 Gd1 O5 C19 -131.6(5) . . . . ?
O2 Gd1 O5 C19 72.0(5) 2 . . . ?
O2 Gd1 O5 C19 -79.0(5) . . . . ?
Gd1 O2 N2 C6 85.1(6) . . . . ?
Gd1 O2 N2 C7 -109.3(5) . . . . ?
C2 N3 C3 C4 1.7(7) . . . . ?
Cu1 N3 C3 C4 -169.4(4) . . . . ?
C5 C4 C3 N3 -1.9(8) . . . . ?
Br1 C4 C3 N3 176.5(4) . . . . ?
C3 C4 C5 C1 1.2(7) . . . . ?
Br1 C4 C5 C1 -177.2(4) . . . . ?
C2 C1 C5 C4 -0.4(7) . . . . ?
C6 C1 C5 C4 176.3(5) . . . . ?
O2 N2 C7 C9 46.2(6) . . . . ?
C6 N2 C7 C9 -146.3(5) . . . . ?
O2 N2 C7 C10 -73.9(6) . . . . ?
C6 N2 C7 C10 93.6(5) . . . . ?
O2 N2 C7 C8 168.8(4) . . . . ?
C6 N2 C7 C8 -23.8(5) . . . . ?
O2 N2 C6 N1 178.3(4) . . . . ?
C7 N2 C6 N1 11.6(6) . . . . ?
O2 N2 C6 C1 2.0(8) . . . . ?
C7 N2 C6 C1 -164.7(5) . . . . ?
O1 N1 C6 N2 179.3(5) . . . . ?
C8 N1 C6 N2 6.8(6) . . . . ?
O1 N1 C6 C1 -4.3(9) . . . . ?
C8 N1 C6 C1 -176.9(5) . . . . ?
C2 C1 C6 N2 -157.4(5) . . . . ?
C5 C1 C6 N2 25.9(7) . . . . ?
C2 C1 C6 N1 26.9(7) . . . . ?
C5 C1 C6 N1 -149.8(5) . . . . ?
C3 N3 C2 C1 -1.0(7) . . . . ?
Cu1 N3 C2 C1 170.1(4) . . . . ?
C5 C1 C2 N3 0.3(7) . . . . ?
C6 C1 C2 N3 -176.4(4) . . . . ?
Gd1 O5 C19 C20 3.0(8) . . . . ?
Gd1 O5 C19 C18 -179.5(4) . . . . ?
Cu1 O6 C22 C23 -2.8(8) . . . . ?
Cu1 O6 C22 C21 178.5(4) . . . . ?
C25 C23 C22 O6 -9.6(11) 7_576 . . . ?
C25 C23 C22 C21 169.2(6) 7_576 . . . ?
Cu1 O7 C25 C23 -24.0(9) . . . 7_576 ?
Cu1 O7 C25 C24 155.8(4) . . . . ?
F15 C24 C25 O7 64.3(7) . . . . ?
F13 C24 C25 O7 -175.3(6) . . . . ?
F14 C24 C25 O7 -54.2(7) . . . . ?
F15 C24 C25 C23 -115.9(6) . . . 7_576 ?
F13 C24 C25 C23 4.5(9) . . . 7_576 ?
F14 C24 C25 C23 125.6(6) . . . 7_576 ?
O5 C19 C18 F8 165.1(7) . . . . ?
C20 C19 C18 F8 -17.1(9) . . . . ?
O5 C19 C18 F9 42.9(7) . . . . ?
C20 C19 C18 F9 -139.3(5) . . . . ?
O5 C19 C18 F7 -75.7(7) . . . . ?
C20 C19 C18 F7 102.1(6) . . . . ?
O6 C22 C21 F12 -105.6(8) . . . . ?
C23 C22 C21 F12 75.5(9) . . . . ?
O6 C22 C21 F11 15.6(9) . . . . ?
C23 C22 C21 F11 -163.2(7) . . . . ?
O6 C22 C21 F10 133.7(7) . . . . ?
C23 C22 C21 F10 -45.2(9) . . . . ?
O5 Gd1 O4 C16A 157.9(7) 2 . . . ?
O5 Gd1 O4 C16A 141.5(7) . . . . ?
O4 Gd1 O4 C16A -32.8(7) 2 . . . ?
O3 Gd1 O4 C16A -75.6(7) 2 . . . ?
O3 Gd1 O4 C16A 9.9(7) . . . . ?
O2 Gd1 O4 C16A -146.0(7) 2 . . . ?
O2 Gd1 O4 C16A 76.6(7) . . . . ?
O5 Gd1 O4 C16B -137.0(9) 2 . . . ?
O5 Gd1 O4 C16B -153.5(9) . . . . ?
O4 Gd1 O4 C16B 32.3(9) 2 . . . ?
O3 Gd1 O4 C16B -10.6(9) 2 . . . ?
O3 Gd1 O4 C16B 75.0(9) . . . . ?
O2 Gd1 O4 C16B -81.0(9) 2 . . . ?
O2 Gd1 O4 C16B 141.6(9) . . . . ?
Gd1 O3 C14 C15 8.3(15) . . . . ?
Gd1 O3 C14 C13 -171.2(4) . . . . ?
F5 C13 C14 O3 58.1(12) . . . . ?
F4 C13 C14 O3 173.6(9) . . . . ?
F6 C13 C14 O3 -74.0(9) . . . . ?
F5 C13 C14 C15 -121.4(12) . . . . ?
F4 C13 C14 C15 -5.9(12) . . . . ?
F6 C13 C14 C15 106.5(10) . . . . ?
Gd1 O4 C16A C16B 108.8(11) . . . . ?
C16B O4 C16A C15 -116.8(15) . . . . ?
Gd1 O4 C16A C15 -8.1(15) . . . . ?
C16B O4 C16A C17 56.4(11) . . . . ?
Gd1 O4 C16A C17 165.1(4) . . . . ?
C16B C16A C15 C14 -93.8(15) . . . . ?
O4 C16A C15 C14 0.1(17) . . . . ?
C17 C16A C15 C14 -173.1(9) . . . . ?
O3 C14 C15 C16A -0.1(17) . . . . ?
C13 C14 C15 C16A 179.3(8) . . . . ?
O1 N1 C8 C11 -75.1(7) . . . . ?
C6 N1 C8 C11 97.9(5) . . . . ?
O1 N1 C8 C12 44.0(7) . . . . ?
C6 N1 C8 C12 -143.0(5) . . . . ?
O1 N1 C8 C7 166.2(5) . . . . ?
C6 N1 C8 C7 -20.8(6) . . . . ?
N2 C7 C8 N1 24.7(5) . . . . ?
C9 C7 C8 N1 142.6(5) . . . . ?
C10 C7 C8 N1 -86.0(5) . . . . ?
N2 C7 C8 C11 -88.6(5) . . . . ?
C9 C7 C8 C11 29.3(6) . . . . ?
C10 C7 C8 C11 160.7(5) . . . . ?
N2 C7 C8 C12 142.2(5) . . . . ?
C9 C7 C8 C12 -99.9(6) . . . . ?
C10 C7 C8 C12 31.5(7) . . . . ?
C16B C16A C17 F2 -44.4(13) . . . . ?
O4 C16A C17 F2 -103.4(12) . . . . ?
C15 C16A C17 F2 70.8(13) . . . . ?
C16B C16A C17 F3 -160.2(12) . . . . ?
O4 C16A C17 F3 140.7(9) . . . . ?
C15 C16A C17 F3 -45.1(11) . . . . ?
C16B C16A C17 F1 89.0(11) . . . . ?
O4 C16A C17 F1 29.9(11) . . . . ?
C15 C16A C17 F1 -155.9(8) . . . . ?
O4 C16A C17 C16B -59.0(10) . . . . ?
C15 C16A C17 C16B 115.1(13) . . . . ?
O5 C19 C20 C19 -1.6(4) . . . 2 ?
C18 C19 C20 C19 -179.0(6) . . . 2 ?
C15 C16A C16B O4 126.2(12) . . . . ?
C17 C16A C16B O4 -126.7(7) . . . . ?
O4 C16A C16B C17 126.7(7) . . . . ?
C15 C16A C16B C17 -107.1(11) . . . . ?
Gd1 O4 C16B C16A -117.2(9) . . . . ?
C16A O4 C16B C17 -53.7(10) . . . . ?
Gd1 O4 C16B C17 -170.9(5) . . . . ?
F2 C17 C16B C16A 144.0(10) . . . . ?
F3 C17 C16B C16A 26.6(16) . . . . ?
F1 C17 C16B C16A -105.3(10) . . . . ?
F2 C17 C16B O4 -169.8(10) . . . . ?
F3 C17 C16B O4 72.8(15) . . . . ?
F1 C17 C16B O4 -59.1(11) . . . . ?
C16A C17 C16B O4 46.2(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         3.146
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.158
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1496063'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H35 Br2 Cu Dy F30 N6 O14'
_chemical_formula_sum            'C49 H35 Br2 Cu Dy F30 N6 O14'
_chemical_formula_weight         1887.68

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'
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'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_HALL  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.435(5)
_cell_length_b                   10.4861(17)
_cell_length_c                   23.510(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.520(4)
_cell_angle_gamma                90.00
_cell_volume                     6450(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6647
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3672
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40062
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.53
_reflns_number_total             7436
_reflns_number_gt                5980
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+35.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7338
_refine_ls_number_parameters     480
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.025
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.0000 0.99011(3) 0.2500 0.02194(12) Uani 1 2 d S . .
Cu1 Cu 0.2500 1.2500 0.5000 0.01850(18) Uani 1 2 d S . .
Br1 Br 0.09669(2) 0.87925(6) 0.48405(2) 0.03326(16) Uani 1 1 d . . .
O7 O 0.22919(14) 1.3974(3) 0.44442(15) 0.0236(7) Uani 1 1 d . . .
O2 O 0.08068(13) 0.9019(3) 0.25908(15) 0.0239(7) Uani 1 1 d . . .
N3 N 0.19590(15) 1.1350(4) 0.44870(17) 0.0204(8) Uani 1 1 d . . .
C1 C 0.16180(18) 1.0178(4) 0.3585(2) 0.0194(9) Uani 1 1 d . . .
O3 O 0.05807(14) 1.1597(4) 0.26419(17) 0.0308(8) Uani 1 1 d U . .
F6 F 0.15245(13) 1.2914(3) 0.28340(18) 0.0449(9) Uani 1 1 d . . .
F7 F 0.07419(18) 0.6187(4) 0.38910(18) 0.0599(12) Uani 1 1 d . . .
O6 O 0.31155(14) 1.1797(3) 0.45597(16) 0.0262(7) Uani 1 1 d . . .
O5 O 0.01407(14) 0.8134(4) 0.31366(16) 0.0282(8) Uani 1 1 d . . .
C4 C 0.1345(2) 0.9734(5) 0.4437(2) 0.0230(10) Uani 1 1 d . . .
F13 F 0.19932(19) 1.7228(4) 0.4321(2) 0.0627(13) Uani 1 1 d . . .
N2 N 0.12503(14) 0.9353(4) 0.25495(17) 0.0194(8) Uani 1 1 d . . .
N1 N 0.20302(16) 1.0074(4) 0.27695(19) 0.0252(9) Uani 1 1 d . . .
F15 F 0.1950(2) 1.5935(5) 0.36090(18) 0.0667(13) Uani 1 1 d . . .
F14 F 0.26667(16) 1.6292(4) 0.4261(2) 0.0523(10) Uani 1 1 d . . .
O1 O 0.24531(15) 1.0580(5) 0.30511(19) 0.0432(11) Uani 1 1 d . . .
C3 C 0.16641(18) 1.0687(4) 0.4742(2) 0.0212(9) Uani 1 1 d . . .
H3 H 0.1675 1.0872 0.5132 0.025 Uiso 1 1 calc R . .
C5 C 0.13112(18) 0.9468(5) 0.3854(2) 0.0205(9) Uani 1 1 d . . .
H5 H 0.1092 0.8838 0.3643 0.025 Uiso 1 1 calc R . .
C9 C 0.1001(2) 0.9033(6) 0.1452(2) 0.0338(12) Uani 1 1 d . . .
H9A H 0.0721 0.8485 0.1453 0.051 Uiso 1 1 calc R . .
H9B H 0.1127 0.8805 0.1127 0.051 Uiso 1 1 calc R . .
H9C H 0.0887 0.9903 0.1407 0.051 Uiso 1 1 calc R . .
C7 C 0.14269(19) 0.8885(5) 0.2038(2) 0.0228(10) Uani 1 1 d . . .
F9 F 0.00194(19) 0.6645(5) 0.4003(2) 0.0705(14) Uani 1 1 d . . .
F11 F 0.3882(2) 1.1270(5) 0.4148(3) 0.086(2) Uani 1 1 d . . .
C23 C 0.3187(2) 0.9780(5) 0.5055(3) 0.0336(13) Uani 1 1 d . . .
H23 H 0.3314 0.8961 0.5043 0.040 Uiso 1 1 calc R . .
F10 F 0.40817(18) 0.9713(5) 0.4722(2) 0.0732(16) Uani 1 1 d . . .
C6 C 0.16225(18) 0.9894(4) 0.2977(2) 0.0192(9) Uani 1 1 d . . .
C2 C 0.19389(18) 1.1108(4) 0.3920(2) 0.0201(9) Uani 1 1 d . . .
H2 H 0.2145 1.1574 0.3747 0.024 Uiso 1 1 calc R . .
F8 F 0.0121(3) 0.4946(5) 0.3514(3) 0.101(2) Uani 1 1 d U . .
C19 C 0.01158(19) 0.6961(5) 0.3042(3) 0.0312(12) Uani 1 1 d . . .
C24 C 0.2170(2) 1.6127(5) 0.4184(3) 0.0363(13) Uani 1 1 d . . .
C22 C 0.3291(2) 1.0716(5) 0.4668(2) 0.0259(10) Uani 1 1 d . . .
C25 C 0.2086(2) 1.4990(5) 0.4557(2) 0.0242(10) Uani 1 1 d . . .
C13 C 0.1081(3) 1.3438(6) 0.2757(5) 0.063(2) Uani 1 1 d . . .
C18 C 0.0242(3) 0.6163(6) 0.3618(3) 0.0478(17) Uani 1 1 d . . .
C11 C 0.1773(3) 1.1020(6) 0.1780(3) 0.0384(13) Uani 1 1 d . . .
H11B H 0.1484 1.1408 0.1862 0.058 Uiso 1 1 calc R . .
H11A H 0.1695 1.0874 0.1359 0.058 Uiso 1 1 calc R . .
H11C H 0.2063 1.1576 0.1911 0.058 Uiso 1 1 calc R . .
C10 C 0.1560(3) 0.7479(5) 0.2180(3) 0.0370(13) Uani 1 1 d . . .
H10C H 0.1812 0.7412 0.2563 0.055 Uiso 1 1 calc R . .
H10B H 0.1693 0.7123 0.1881 0.055 Uiso 1 1 calc R . .
H10A H 0.1258 0.7022 0.2184 0.055 Uiso 1 1 calc R . .
C12 C 0.2355(2) 0.9117(8) 0.1992(3) 0.0466(16) Uani 1 1 d . . .
H12C H 0.2640 0.9694 0.2094 0.070 Uiso 1 1 calc R . .
H12A H 0.2272 0.8897 0.1577 0.070 Uiso 1 1 calc R . .
H12B H 0.2443 0.8359 0.2229 0.070 Uiso 1 1 calc R . .
C21 C 0.3687(3) 1.0294(7) 0.4357(3) 0.0439(16) Uani 1 1 d . . .
F5 F 0.0969(5) 1.4139(13) 0.2337(4) 0.230(7) Uani 1 1 d . . .
F12 F 0.3484(2) 0.9527(9) 0.3919(3) 0.125(3) Uani 1 1 d . . .
F4 F 0.1103(3) 1.4128(11) 0.3192(4) 0.156(4) Uani 1 1 d . . .
O4 O 0.00814(15) 1.0742(4) 0.34507(17) 0.0319(8) Uani 1 1 d U . .
C14 C 0.0714(4) 1.2395(10) 0.3006(5) 0.080(3) Uani 1 1 d U . .
C16A C 0.0288(4) 1.1628(11) 0.3726(5) 0.036(2) Uani 0.50 1 d PDU . .
C15 C 0.0603(5) 1.2530(10) 0.3560(5) 0.095(4) Uani 1 1 d DU . .
H15 H 0.0738 1.3212 0.3810 0.114 Uiso 1 1 calc R . .
C8 C 0.1894(2) 0.9756(5) 0.2110(2) 0.0284(11) Uani 1 1 d . . .
F1 F 0.0011(2) 1.1011(5) 0.4562(2) 0.0723(14) Uani 1 1 d . . .
C17 C 0.0127(3) 1.2013(6) 0.4286(3) 0.0430(15) Uani 1 1 d . . .
F2 F -0.0115(4) 1.2972(8) 0.4365(4) 0.150(4) Uani 1 1 d . . .
F3 F 0.0590(3) 1.2270(9) 0.4533(5) 0.155(4) Uani 1 1 d . . .
C20 C 0.0000 0.6320(8) 0.2500 0.0379(19) Uani 1 2 d S . .
H20 H 0.0000 0.5433 0.2500 0.045 Uiso 1 2 calc SR . .
C16B C -0.0119(4) 1.1811(10) 0.3615(5) 0.030(2) Uani 0.50 1 d 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
Dy1 O5 2.340(4) 2 ?
Dy1 O5 2.340(4) . ?
Dy1 O3 2.344(4) . ?
Dy1 O3 2.344(4) 2 ?
Dy1 O2 2.348(3) 2 ?
Dy1 O2 2.348(3) . ?
Dy1 O4 2.350(4) . ?
Dy1 O4 2.350(4) 2 ?
Cu1 O7 1.994(3) . ?
Cu1 O7 1.994(3) 7_576 ?
Cu1 N3 2.008(4) . ?
Cu1 N3 2.008(4) 7_576 ?
Cu1 O6 2.349(4) 7_576 ?
Cu1 O6 2.349(4) . ?
Br1 C4 1.882(5) . ?
O7 C25 1.271(6) . ?
O2 N2 1.297(5) . ?
N3 C3 1.337(6) . ?
N3 C2 1.342(6) . ?
C1 C2 1.388(6) . ?
C1 C5 1.409(7) . ?
C1 C6 1.463(6) . ?
O3 C14 1.174(11) . ?
F6 C13 1.296(8) . ?
F7 C18 1.328(9) . ?
O6 C22 1.228(6) . ?
O5 C19 1.248(7) . ?
C4 C5 1.374(7) . ?
C4 C3 1.379(7) . ?
F13 C24 1.328(6) . ?
N2 C6 1.326(6) . ?
N2 C7 1.508(6) . ?
N1 O1 1.266(6) . ?
N1 C6 1.361(6) . ?
N1 C8 1.520(6) . ?
F15 C24 1.320(8) . ?
F14 C24 1.330(8) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C9 C7 1.522(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 C10 1.531(7) . ?
C7 C8 1.540(7) . ?
F9 C18 1.336(9) . ?
F11 C21 1.315(8) . ?
C23 C25 1.365(8) 7_576 ?
C23 C22 1.424(7) . ?
C23 H23 0.9300 . ?
F10 C21 1.311(8) . ?
C2 H2 0.9300 . ?
F8 C18 1.323(8) . ?
C19 C20 1.391(7) . ?
C19 C18 1.539(8) . ?
C24 C25 1.538(7) . ?
C22 C21 1.547(8) . ?
C25 C23 1.365(8) 7_576 ?
C13 F5 1.193(12) . ?
C13 F4 1.240(11) . ?
C13 C14 1.705(13) . ?
C11 C8 1.521(8) . ?
C11 H11B 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10A 0.9600 . ?
C12 C8 1.529(8) . ?
C12 H12C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C21 F12 1.292(9) . ?
O4 C16A 1.175(11) . ?
O4 C16B 1.354(12) . ?
C14 C15 1.431(15) . ?
C16A C16B 1.085(15) . ?
C16A C15 1.413(9) . ?
C16A C17 1.565(12) . ?
C15 H15 0.9300 . ?
F1 C17 1.322(8) . ?
C17 F2 1.249(9) . ?
C17 F3 1.256(9) . ?
C17 C16B 1.534(13) . ?
C20 C19 1.391(7) 2 ?
C20 H20 0.9300 . ?

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
O5 Dy1 O5 75.26(18) 2 . ?
O5 Dy1 O3 131.78(13) 2 . ?
O5 Dy1 O3 122.40(13) . . ?
O5 Dy1 O3 122.40(13) 2 2 ?
O5 Dy1 O3 131.78(13) . 2 ?
O3 Dy1 O3 81.27(19) . 2 ?
O5 Dy1 O2 70.16(12) 2 2 ?
O5 Dy1 O2 73.49(12) . 2 ?
O3 Dy1 O2 153.30(13) . 2 ?
O3 Dy1 O2 72.79(13) 2 2 ?
O5 Dy1 O2 73.49(12) 2 . ?
O5 Dy1 O2 70.16(12) . . ?
O3 Dy1 O2 72.79(13) . . ?
O3 Dy1 O2 153.30(13) 2 . ?
O2 Dy1 O2 133.63(18) 2 . ?
O5 Dy1 O4 148.83(13) 2 . ?
O5 Dy1 O4 74.85(14) . . ?
O3 Dy1 O4 73.38(14) . . ?
O3 Dy1 O4 73.53(14) 2 . ?
O2 Dy1 O4 92.94(13) 2 . ?
O2 Dy1 O4 104.13(13) . . ?
O5 Dy1 O4 74.85(14) 2 2 ?
O5 Dy1 O4 148.83(13) . 2 ?
O3 Dy1 O4 73.53(14) . 2 ?
O3 Dy1 O4 73.38(13) 2 2 ?
O2 Dy1 O4 104.13(13) 2 2 ?
O2 Dy1 O4 92.94(13) . 2 ?
O4 Dy1 O4 135.9(2) . 2 ?
O7 Cu1 O7 180.00(16) . 7_576 ?
O7 Cu1 N3 93.31(15) . . ?
O7 Cu1 N3 86.69(15) 7_576 . ?
O7 Cu1 N3 86.69(15) . 7_576 ?
O7 Cu1 N3 93.31(15) 7_576 7_576 ?
N3 Cu1 N3 180.00(18) . 7_576 ?
O7 Cu1 O6 86.75(13) . 7_576 ?
O7 Cu1 O6 93.25(13) 7_576 7_576 ?
N3 Cu1 O6 87.35(14) . 7_576 ?
N3 Cu1 O6 92.65(14) 7_576 7_576 ?
O7 Cu1 O6 93.25(13) . . ?
O7 Cu1 O6 86.75(13) 7_576 . ?
N3 Cu1 O6 92.65(14) . . ?
N3 Cu1 O6 87.35(14) 7_576 . ?
O6 Cu1 O6 180.000(1) 7_576 . ?
C25 O7 Cu1 124.8(3) . . ?
N2 O2 Dy1 140.0(3) . . ?
C3 N3 C2 119.8(4) . . ?
C3 N3 Cu1 118.7(3) . . ?
C2 N3 Cu1 120.8(3) . . ?
C2 C1 C5 118.6(4) . . ?
C2 C1 C6 120.4(4) . . ?
C5 C1 C6 120.9(4) . . ?
C14 O3 Dy1 134.0(6) . . ?
C22 O6 Cu1 119.2(3) . . ?
C19 O5 Dy1 132.6(4) . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 Br1 121.0(4) . . ?
C3 C4 Br1 118.6(4) . . ?
O2 N2 C6 125.8(4) . . ?
O2 N2 C7 120.4(4) . . ?
C6 N2 C7 112.7(4) . . ?
O1 N1 C6 126.4(4) . . ?
O1 N1 C8 122.1(4) . . ?
C6 N1 C8 111.1(4) . . ?
N3 C3 C4 121.4(4) . . ?
N3 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C4 C5 C1 118.1(4) . . ?
C4 C5 H5 120.9 . . ?
C1 C5 H5 120.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C7 C9 110.2(4) . . ?
N2 C7 C10 104.6(4) . . ?
C9 C7 C10 111.3(5) . . ?
N2 C7 C8 100.1(4) . . ?
C9 C7 C8 115.1(4) . . ?
C10 C7 C8 114.3(5) . . ?
C25 C23 C22 124.1(5) 7_576 . ?
C25 C23 H23 118.0 7_576 . ?
C22 C23 H23 118.0 . . ?
N2 C6 N1 108.4(4) . . ?
N2 C6 C1 126.6(4) . . ?
N1 C6 C1 124.8(4) . . ?
N3 C2 C1 121.8(4) . . ?
N3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
O5 C19 C20 128.6(6) . . ?
O5 C19 C18 113.2(5) . . ?
C20 C19 C18 118.1(6) . . ?
F15 C24 F13 107.0(5) . . ?
F15 C24 F14 107.0(5) . . ?
F13 C24 F14 106.8(5) . . ?
F15 C24 C25 111.4(5) . . ?
F13 C24 C25 114.0(5) . . ?
F14 C24 C25 110.3(5) . . ?
O6 C22 C23 128.9(5) . . ?
O6 C22 C21 116.9(5) . . ?
C23 C22 C21 114.2(5) . . ?
O7 C25 C23 131.0(5) . 7_576 ?
O7 C25 C24 112.2(4) . . ?
C23 C25 C24 116.8(4) 7_576 . ?
F5 C13 F4 105.0(10) . . ?
F5 C13 F6 112.0(10) . . ?
F4 C13 F6 108.8(8) . . ?
F5 C13 C14 130.3(10) . . ?
F4 C13 C14 88.7(9) . . ?
F6 C13 C14 107.8(6) . . ?
F8 C18 F7 105.8(6) . . ?
F8 C18 F9 110.5(7) . . ?
F7 C18 F9 106.3(6) . . ?
F8 C18 C19 112.7(6) . . ?
F7 C18 C19 110.0(5) . . ?
F9 C18 C19 111.3(6) . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
C7 C10 H10C 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
C7 C10 H10A 109.5 . . ?
H10C C10 H10A 109.5 . . ?
H10B C10 H10A 109.5 . . ?
C8 C12 H12C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
F12 C21 F10 107.8(7) . . ?
F12 C21 F11 108.3(7) . . ?
F10 C21 F11 105.0(6) . . ?
F12 C21 C22 111.0(6) . . ?
F10 C21 C22 112.5(5) . . ?
F11 C21 C22 112.1(5) . . ?
C16A O4 C16B 50.2(7) . . ?
C16A O4 Dy1 135.3(6) . . ?
C16B O4 Dy1 130.6(5) . . ?
O3 C14 C15 129.0(10) . . ?
O3 C14 C13 107.1(8) . . ?
C15 C14 C13 124.0(9) . . ?
C16B C16A O4 73.5(9) . . ?
C16B C16A C15 119.0(12) . . ?
O4 C16A C15 127.7(10) . . ?
C16B C16A C17 68.0(8) . . ?
O4 C16A C17 117.1(8) . . ?
C15 C16A C17 114.3(9) . . ?
C16A C15 C14 120.0(9) . . ?
C16A C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N1 C8 C11 106.1(4) . . ?
N1 C8 C12 108.6(5) . . ?
C11 C8 C12 110.8(5) . . ?
N1 C8 C7 100.6(4) . . ?
C11 C8 C7 114.5(5) . . ?
C12 C8 C7 115.2(5) . . ?
F2 C17 F3 105.5(9) . . ?
F2 C17 F1 110.6(6) . . ?
F3 C17 F1 107.6(8) . . ?
F2 C17 C16B 100.1(8) . . ?
F3 C17 C16B 125.1(8) . . ?
F1 C17 C16B 107.4(6) . . ?
F2 C17 C16A 129.1(8) . . ?
F3 C17 C16A 86.6(8) . . ?
F1 C17 C16A 112.2(6) . . ?
C16B C17 C16A 41.0(6) . . ?
C19 C20 C19 122.2(8) . 2 ?
C19 C20 H20 118.9 . . ?
C19 C20 H20 118.9 2 . ?
C16A C16B O4 56.3(8) . . ?
C16A C16B C17 71.0(9) . . ?
O4 C16B C17 108.5(8) . . ?

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
O7 Cu1 O7 C25 -102(100) 7_576 . . . ?
N3 Cu1 O7 C25 111.6(4) . . . . ?
N3 Cu1 O7 C25 -68.4(4) 7_576 . . . ?
O6 Cu1 O7 C25 24.4(4) 7_576 . . . ?
O6 Cu1 O7 C25 -155.6(4) . . . . ?
O5 Dy1 O2 N2 125.9(5) 2 . . . ?
O5 Dy1 O2 N2 -154.1(5) . . . . ?
O3 Dy1 O2 N2 -19.1(4) . . . . ?
O3 Dy1 O2 N2 -4.9(6) 2 . . . ?
O2 Dy1 O2 N2 165.4(5) 2 . . . ?
O4 Dy1 O2 N2 -86.3(4) . . . . ?
O4 Dy1 O2 N2 52.7(4) 2 . . . ?
O7 Cu1 N3 C3 -131.2(4) . . . . ?
O7 Cu1 N3 C3 48.8(4) 7_576 . . . ?
N3 Cu1 N3 C3 128(100) 7_576 . . . ?
O6 Cu1 N3 C3 -44.6(3) 7_576 . . . ?
O6 Cu1 N3 C3 135.4(3) . . . . ?
O7 Cu1 N3 C2 58.2(4) . . . . ?
O7 Cu1 N3 C2 -121.8(4) 7_576 . . . ?
N3 Cu1 N3 C2 -43(100) 7_576 . . . ?
O6 Cu1 N3 C2 144.8(4) 7_576 . . . ?
O6 Cu1 N3 C2 -35.2(4) . . . . ?
O5 Dy1 O3 C14 -167.3(8) 2 . . . ?
O5 Dy1 O3 C14 -67.9(9) . . . . ?
O3 Dy1 O3 C14 66.6(8) 2 . . . ?
O2 Dy1 O3 C14 53.0(9) 2 . . . ?
O2 Dy1 O3 C14 -119.8(9) . . . . ?
O4 Dy1 O3 C14 -8.7(8) . . . . ?
O4 Dy1 O3 C14 141.7(9) 2 . . . ?
O7 Cu1 O6 C22 -164.8(4) . . . . ?
O7 Cu1 O6 C22 15.2(4) 7_576 . . . ?
N3 Cu1 O6 C22 -71.3(4) . . . . ?
N3 Cu1 O6 C22 108.7(4) 7_576 . . . ?
O6 Cu1 O6 C22 120(69) 7_576 . . . ?
O5 Dy1 O5 C19 -0.7(4) 2 . . . ?
O3 Dy1 O5 C19 -131.1(4) . . . . ?
O3 Dy1 O5 C19 119.8(5) 2 . . . ?
O2 Dy1 O5 C19 72.6(5) 2 . . . ?
O2 Dy1 O5 C19 -78.1(5) . . . . ?
O4 Dy1 O5 C19 170.4(5) . . . . ?
O4 Dy1 O5 C19 -17.5(6) 2 . . . ?
Dy1 O2 N2 C6 83.6(6) . . . . ?
Dy1 O2 N2 C7 -109.9(5) . . . . ?
C2 N3 C3 C4 1.3(7) . . . . ?
Cu1 N3 C3 C4 -169.4(4) . . . . ?
C5 C4 C3 N3 -1.9(7) . . . . ?
Br1 C4 C3 N3 177.0(4) . . . . ?
C3 C4 C5 C1 1.2(7) . . . . ?
Br1 C4 C5 C1 -177.7(4) . . . . ?
C2 C1 C5 C4 0.1(7) . . . . ?
C6 C1 C5 C4 176.5(4) . . . . ?
O2 N2 C7 C9 46.2(6) . . . . ?
C6 N2 C7 C9 -145.7(5) . . . . ?
O2 N2 C7 C10 -73.6(5) . . . . ?
C6 N2 C7 C10 94.5(5) . . . . ?
O2 N2 C7 C8 167.8(4) . . . . ?
C6 N2 C7 C8 -24.0(5) . . . . ?
O2 N2 C6 N1 178.7(4) . . . . ?
C7 N2 C6 N1 11.3(5) . . . . ?
O2 N2 C6 C1 2.6(8) . . . . ?
C7 N2 C6 C1 -164.8(4) . . . . ?
O1 N1 C6 N2 179.2(5) . . . . ?
C8 N1 C6 N2 7.2(6) . . . . ?
O1 N1 C6 C1 -4.6(8) . . . . ?
C8 N1 C6 C1 -176.6(4) . . . . ?
C2 C1 C6 N2 -157.8(5) . . . . ?
C5 C1 C6 N2 25.9(7) . . . . ?
C2 C1 C6 N1 26.7(7) . . . . ?
C5 C1 C6 N1 -149.6(5) . . . . ?
C3 N3 C2 C1 0.0(7) . . . . ?
Cu1 N3 C2 C1 170.5(3) . . . . ?
C5 C1 C2 N3 -0.7(7) . . . . ?
C6 C1 C2 N3 -177.1(4) . . . . ?
Dy1 O5 C19 C20 1.5(8) . . . . ?
Dy1 O5 C19 C18 -179.7(4) . . . . ?
Cu1 O6 C22 C23 -2.3(8) . . . . ?
Cu1 O6 C22 C21 178.8(4) . . . . ?
C25 C23 C22 O6 -9.4(10) 7_576 . . . ?
C25 C23 C22 C21 169.5(6) 7_576 . . . ?
Cu1 O7 C25 C23 -23.5(8) . . . 7_576 ?
Cu1 O7 C25 C24 156.4(4) . . . . ?
F15 C24 C25 O7 63.4(6) . . . . ?
F13 C24 C25 O7 -175.4(5) . . . . ?
F14 C24 C25 O7 -55.3(6) . . . . ?
F15 C24 C25 C23 -116.7(6) . . . 7_576 ?
F13 C24 C25 C23 4.6(8) . . . 7_576 ?
F14 C24 C25 C23 124.7(6) . . . 7_576 ?
O5 C19 C18 F8 167.9(7) . . . . ?
C20 C19 C18 F8 -13.1(9) . . . . ?
O5 C19 C18 F7 -74.4(7) . . . . ?
C20 C19 C18 F7 104.6(6) . . . . ?
O5 C19 C18 F9 43.1(7) . . . . ?
C20 C19 C18 F9 -137.8(5) . . . . ?
O6 C22 C21 F12 -103.8(8) . . . . ?
C23 C22 C21 F12 77.2(8) . . . . ?
O6 C22 C21 F10 135.4(6) . . . . ?
C23 C22 C21 F10 -43.6(8) . . . . ?
O6 C22 C21 F11 17.4(9) . . . . ?
C23 C22 C21 F11 -161.6(6) . . . . ?
O5 Dy1 O4 C16A 154.4(8) 2 . . . ?
O5 Dy1 O4 C16A 137.6(9) . . . . ?
O3 Dy1 O4 C16A 6.3(9) . . . . ?
O3 Dy1 O4 C16A -79.3(9) 2 . . . ?
O2 Dy1 O4 C16A -150.4(9) 2 . . . ?
O2 Dy1 O4 C16A 73.1(9) . . . . ?
O4 Dy1 O4 C16A -36.6(9) 2 . . . ?
O5 Dy1 O4 C16B -135.0(7) 2 . . . ?
O5 Dy1 O4 C16B -151.9(7) . . . . ?
O3 Dy1 O4 C16B 76.8(7) . . . . ?
O3 Dy1 O4 C16B -8.7(7) 2 . . . ?
O2 Dy1 O4 C16B -79.8(7) 2 . . . ?
O2 Dy1 O4 C16B 143.7(7) . . . . ?
O4 Dy1 O4 C16B 34.0(7) 2 . . . ?
Dy1 O3 C14 C15 8.3(18) . . . . ?
Dy1 O3 C14 C13 -171.4(4) . . . . ?
F5 C13 C14 O3 65.8(14) . . . . ?
F4 C13 C14 O3 174.4(9) . . . . ?
F6 C13 C14 O3 -76.3(10) . . . . ?
F5 C13 C14 C15 -113.9(15) . . . . ?
F4 C13 C14 C15 -5.3(13) . . . . ?
F6 C13 C14 C15 104.0(12) . . . . ?
Dy1 O4 C16A C16B 111.2(9) . . . . ?
C16B O4 C16A C15 -114.3(16) . . . . ?
Dy1 O4 C16A C15 -3.1(18) . . . . ?
C16B O4 C16A C17 53.8(9) . . . . ?
Dy1 O4 C16A C17 165.0(5) . . . . ?
C16B C16A C15 C14 -93.2(16) . . . . ?
O4 C16A C15 C14 -2(2) . . . . ?
C17 C16A C15 C14 -170.4(10) . . . . ?
O3 C14 C15 C16A -1(2) . . . . ?
C13 C14 C15 C16A 179.1(10) . . . . ?
O1 N1 C8 C11 -74.2(6) . . . . ?
C6 N1 C8 C11 98.2(5) . . . . ?
O1 N1 C8 C12 44.9(7) . . . . ?
C6 N1 C8 C12 -142.7(5) . . . . ?
O1 N1 C8 C7 166.2(5) . . . . ?
C6 N1 C8 C7 -21.4(5) . . . . ?
N2 C7 C8 N1 24.8(5) . . . . ?
C9 C7 C8 N1 142.9(4) . . . . ?
C10 C7 C8 N1 -86.4(5) . . . . ?
N2 C7 C8 C11 -88.5(5) . . . . ?
C9 C7 C8 C11 29.6(6) . . . . ?
C10 C7 C8 C11 160.3(5) . . . . ?
N2 C7 C8 C12 141.3(5) . . . . ?
C9 C7 C8 C12 -100.6(6) . . . . ?
C10 C7 C8 C12 30.1(7) . . . . ?
C16B C16A C17 F2 -53.8(13) . . . . ?
O4 C16A C17 F2 -110.4(12) . . . . ?
C15 C16A C17 F2 59.3(15) . . . . ?
C16B C16A C17 F3 -161.1(10) . . . . ?
O4 C16A C17 F3 142.4(10) . . . . ?
C15 C16A C17 F3 -48.0(11) . . . . ?
C16B C16A C17 F1 91.2(10) . . . . ?
O4 C16A C17 F1 34.7(12) . . . . ?
C15 C16A C17 F1 -155.7(9) . . . . ?
O4 C16A C17 C16B -56.6(10) . . . . ?
C15 C16A C17 C16B 113.1(13) . . . . ?
O5 C19 C20 C19 -0.8(4) . . . 2 ?
C18 C19 C20 C19 -179.6(6) . . . 2 ?
C15 C16A C16B O4 124.4(13) . . . . ?
C17 C16A C16B O4 -129.2(7) . . . . ?
O4 C16A C16B C17 129.2(7) . . . . ?
C15 C16A C16B C17 -106.4(12) . . . . ?
Dy1 O4 C16B C16A -120.4(9) . . . . ?
C16A O4 C16B C17 -50.6(9) . . . . ?
Dy1 O4 C16B C17 -171.0(4) . . . . ?
F2 C17 C16B C16A 140.5(10) . . . . ?
F3 C17 C16B C16A 23.3(12) . . . . ?
F1 C17 C16B C16A -104.1(9) . . . . ?
F2 C17 C16B O4 -176.7(8) . . . . ?
F3 C17 C16B O4 66.1(11) . . . . ?
F1 C17 C16B O4 -61.3(9) . . . . ?
C16A C17 C16B O4 42.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         3.893
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.151
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1496064'
_audit_update_record             
;
2016-07-26 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H22 Br Cu F30 Gd N3 O13'
_chemical_formula_sum            'C37 H22 Br Cu F30 Gd N3 O13'
_chemical_formula_weight         1587.28

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_HALL  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7300(8)
_cell_length_b                   14.9975(13)
_cell_length_c                   16.8333(13)
_cell_angle_alpha                82.081(5)
_cell_angle_beta                 71.866(4)
_cell_angle_gamma                79.621(5)
_cell_volume                     2757.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7155
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            Blue-violet
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1534
_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24555
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         27.85
_reflns_number_total             13123
_reflns_number_gt                10476
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12793
_refine_ls_number_parameters     785
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.046
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd Gd -0.009709(19) 0.733411(14) 0.260772(13) 0.01517(8) Uani 1 1 d D . .
Br1 Br 0.37795(5) 0.40047(4) -0.08988(4) 0.03507(14) Uani 1 1 d . . .
Cu1 Cu 0.30082(6) 0.39593(4) 0.27362(4) 0.02616(15) Uani 1 1 d . . .
F3 F -0.0971(3) 0.4674(2) 0.0891(2) 0.0413(8) Uani 1 1 d . . .
O10 O 0.3341(4) 0.4936(2) 0.3245(3) 0.0327(9) Uani 1 1 d . . .
O13 O 0.1256(3) 0.4304(2) 0.3321(2) 0.0297(8) Uani 1 1 d . . .
O11 O 0.4679(3) 0.3362(3) 0.2530(3) 0.0329(9) Uani 1 1 d . . .
O12 O 0.2688(4) 0.2860(2) 0.2399(2) 0.0321(8) Uani 1 1 d . . .
O5 O -0.0817(4) 0.8828(2) 0.2631(2) 0.0295(8) Uani 1 1 d . . .
O4 O 0.0807(3) 0.7912(2) 0.3465(2) 0.0275(8) Uani 1 1 d . . .
C4 C 0.3470(5) 0.4711(4) 0.0022(3) 0.0276(11) Uani 1 1 d . . .
O6 O -0.0033(3) 0.5999(2) 0.2066(2) 0.0276(8) Uani 1 1 d . . .
F23 F 0.7350(4) 0.2956(3) 0.3086(3) 0.0530(11) Uani 1 1 d . . .
N1 N 0.3142(4) 0.4729(3) 0.1486(3) 0.0263(9) Uani 1 1 d . . .
F24 F 0.6468(3) 0.2073(2) 0.2637(3) 0.0467(9) Uani 1 1 d . . .
O1 O 0.4491(4) 0.7253(3) -0.0845(3) 0.0432(11) Uani 1 1 d . . .
N2 N 0.2529(4) 0.7690(3) 0.1093(3) 0.0234(9) Uani 1 1 d . . .
O2 O 0.1893(3) 0.7465(2) 0.1859(2) 0.0272(8) Uani 1 1 d . . .
O9 O -0.1410(3) 0.7270(3) 0.3961(2) 0.0314(8) Uani 1 1 d . . .
O7 O -0.0071(4) 0.7735(3) 0.1197(2) 0.0310(8) Uani 1 1 d . . .
F22 F 0.7371(3) 0.3113(3) 0.1787(2) 0.0514(10) Uani 1 1 d . . .
F1 F 0.0544(4) 0.4305(2) 0.1387(3) 0.0530(10) Uani 1 1 d . . .
O8 O -0.2045(3) 0.7428(3) 0.2518(2) 0.0317(8) Uani 1 1 d . . .
F5 F -0.0692(5) 0.8797(3) -0.0001(3) 0.0683(13) Uani 1 1 d . . .
O3 O 0.0969(4) 0.6191(2) 0.3262(2) 0.0284(8) Uani 1 1 d D . .
F2 F -0.1252(4) 0.4559(3) 0.2225(2) 0.0525(10) Uani 1 1 d . . .
C31 C 0.5478(5) 0.3585(3) 0.2785(3) 0.0247(10) Uani 1 1 d . . .
N3 N 0.3765(4) 0.7595(3) -0.0184(3) 0.0268(9) Uani 1 1 d . . .
C7 C 0.3415(5) 0.8596(4) -0.0122(3) 0.0288(11) Uani 1 1 d . . .
F29 F -0.0686(4) 0.4032(4) 0.4878(2) 0.0709(14) Uani 1 1 d . . .
F12 F -0.4079(4) 0.7937(5) 0.5552(3) 0.092(2) Uani 1 1 d . . .
F30 F -0.1086(4) 0.5022(3) 0.3928(3) 0.0635(13) Uani 1 1 d . . .
C8 C 0.2872(5) 0.8632(3) 0.0850(3) 0.0261(10) Uani 1 1 d . . .
F25 F 0.2444(5) 0.1527(3) 0.1610(3) 0.0707(14) Uani 1 1 d . . .
C30 C 0.5395(5) 0.4346(4) 0.3201(4) 0.0348(13) Uani 1 1 d . . .
H30 H 0.6058 0.4448 0.3349 0.042 Uiso 1 1 calc R . .
F28 F -0.1676(4) 0.3738(3) 0.4086(3) 0.0606(12) Uani 1 1 d . . .
C13 C -0.0523(5) 0.4837(4) 0.1493(4) 0.0325(12) Uani 1 1 d . . .
C2 C 0.3049(5) 0.5638(3) 0.1381(3) 0.0262(10) Uani 1 1 d . . .
H2 H 0.2895 0.5957 0.1849 0.031 Uiso 1 1 calc R . .
C6 C 0.3129(5) 0.7111(3) 0.0513(3) 0.0247(10) Uani 1 1 d . . .
C12 C 0.3821(6) 0.8678(4) 0.1295(4) 0.0392(14) Uani 1 1 d . . .
H12B H 0.3491 0.8530 0.1887 0.059 Uiso 1 1 calc R . .
H12C H 0.4032 0.9281 0.1198 0.059 Uiso 1 1 calc R . .
H12A H 0.4533 0.8251 0.1079 0.059 Uiso 1 1 calc R . .
C14 C -0.0377(5) 0.5837(4) 0.1471(3) 0.0272(11) Uani 1 1 d . . .
C5 C 0.3378(5) 0.5643(4) -0.0104(3) 0.0286(11) Uani 1 1 d . . .
H5 H 0.3447 0.5945 -0.0634 0.034 Uiso 1 1 calc R . .
C26 C -0.0870(5) 0.9441(4) 0.3090(3) 0.0296(11) Uani 1 1 d . . .
C11 C 0.1767(6) 0.9337(4) 0.1143(4) 0.0346(13) Uani 1 1 d . . .
H11A H 0.1107 0.9197 0.0982 0.052 Uiso 1 1 calc R . .
H11C H 0.1951 0.9928 0.0890 0.052 Uiso 1 1 calc R . .
H11B H 0.1542 0.9334 0.1743 0.052 Uiso 1 1 calc R . .
C16 C -0.0458(5) 0.7350(4) 0.0746(3) 0.0269(11) Uani 1 1 d . . .
F18 F 0.1542(5) 0.9491(3) 0.4433(3) 0.0813(17) Uani 1 1 d . . .
C34 C 0.1701(5) 0.2539(4) 0.2677(4) 0.0310(12) Uani 1 1 d . . .
F8 F -0.5103(4) 0.8399(4) 0.3006(3) 0.0748(16) Uani 1 1 d . . .
C3 C 0.3348(4) 0.4272(4) 0.0815(3) 0.0274(11) Uani 1 1 d . . .
H3 H 0.3409 0.3641 0.0884 0.033 Uiso 1 1 calc R . .
F11 F -0.2256(5) 0.8056(5) 0.5470(3) 0.0875(18) Uani 1 1 d . . .
C23 C 0.1267(6) 0.8695(4) 0.4426(4) 0.0419(15) Uani 1 1 d . . .
C24 C 0.0577(5) 0.8637(4) 0.3798(3) 0.0303(12) Uani 1 1 d . . .
C21 C -0.3049(5) 0.7765(4) 0.2972(3) 0.0321(12) Uani 1 1 d . . .
C32 C 0.6675(5) 0.2915(4) 0.2582(4) 0.0323(12) Uani 1 1 d . . .
C19 C -0.2522(5) 0.7569(4) 0.4267(3) 0.0305(11) Uani 1 1 d . . .
F6 F -0.0035(6) 0.7672(4) -0.0726(3) 0.095(2) Uani 1 1 d . . .
C36 C 0.0457(5) 0.3776(4) 0.3481(3) 0.0285(11) Uani 1 1 d . . .
C29 C 0.4322(5) 0.4952(4) 0.3397(4) 0.0334(13) Uani 1 1 d . . .
C15 C -0.0626(5) 0.6431(4) 0.0814(3) 0.0307(12) Uani 1 1 d . . .
H15 H -0.0903 0.6224 0.0422 0.037 Uiso 1 1 calc R . .
C1 C 0.3174(4) 0.6124(3) 0.0604(3) 0.0238(10) Uani 1 1 d . . .
F67 F -0.3680(5) 0.8677(5) 0.1897(4) 0.106(2) Uani 1 1 d . . .
C37 C -0.0764(5) 0.4143(4) 0.4099(4) 0.0340(12) Uani 1 1 d . . .
C33 C 0.1792(6) 0.1593(4) 0.2398(4) 0.0369(13) Uani 1 1 d . . .
C17 C -0.0762(6) 0.7937(4) -0.0014(4) 0.0406(14) Uani 1 1 d . . .
C35 C 0.0588(5) 0.2921(4) 0.3204(3) 0.0332(12) Uani 1 1 d . . .
H35 H -0.0068 0.2599 0.3369 0.040 Uiso 1 1 calc R . .
F26 F 0.2340(7) 0.0978(3) 0.2835(4) 0.115(3) Uani 1 1 d . . .
F27 F 0.0742(5) 0.1349(4) 0.2484(4) 0.106(2) Uani 1 1 d . . .
C25 C -0.0247(6) 0.9419(4) 0.3668(4) 0.0344(13) Uani 1 1 d . . .
H25 H -0.0369 0.9918 0.3972 0.041 Uiso 1 1 calc R . .
C9 C 0.2467(6) 0.8904(4) -0.0598(4) 0.0394(14) Uani 1 1 d . . .
H9B H 0.2824 0.8783 -0.1176 0.059 Uiso 1 1 calc R . .
H9C H 0.2194 0.9544 -0.0563 0.059 Uiso 1 1 calc R . .
H9A H 0.1791 0.8576 -0.0352 0.059 Uiso 1 1 calc R . .
C20 C -0.3380(5) 0.7876(4) 0.3836(4) 0.0357(13) Uani 1 1 d . . .
H20 H -0.4155 0.8148 0.4113 0.043 Uiso 1 1 calc R . .
F10 F -0.2773(5) 0.6765(4) 0.5589(3) 0.0931(19) Uani 1 1 d . . .
C22 C -0.4030(6) 0.8054(5) 0.2529(4) 0.0476(17) Uani 1 1 d . . .
F9 F -0.4210(5) 0.7359(4) 0.2197(4) 0.092(2) Uani 1 1 d . . .
F16 F 0.0577(7) 0.8527(5) 0.5199(3) 0.113(3) Uani 1 1 d . . .
C18 C -0.2904(6) 0.7602(5) 0.5220(4) 0.0464(16) Uani 1 1 d . . .
C10 C 0.4537(6) 0.9070(5) -0.0530(4) 0.0476(17) Uani 1 1 d . . .
H10B H 0.5128 0.8856 -0.0235 0.071 Uiso 1 1 calc R . .
H10C H 0.4309 0.9716 -0.0505 0.071 Uiso 1 1 calc R . .
H10A H 0.4875 0.8936 -0.1105 0.071 Uiso 1 1 calc R . .
F4 F -0.1884(5) 0.7897(4) -0.0001(4) 0.107(2) Uani 1 1 d U . .
F14 F -0.1279(4) 1.0694(2) 0.2171(2) 0.0501(10) Uani 1 1 d . . .
F15 F -0.1829(4) 1.0937(3) 0.3465(3) 0.0626(13) Uani 1 1 d . . .
F13 F -0.2811(4) 1.0135(3) 0.3006(3) 0.0656(13) Uani 1 1 d . . .
F21 F 0.5363(4) 0.5978(3) 0.3792(4) 0.0867(19) Uani 1 1 d . . .
C27 C -0.1715(6) 1.0305(4) 0.2938(4) 0.0375(14) Uani 1 1 d . . .
F20 F 0.3787(6) 0.5511(6) 0.4733(5) 0.134(3) Uani 1 1 d . . .
F19 F 0.3571(6) 0.6471(4) 0.3701(5) 0.115(2) Uani 1 1 d U . .
F17 F 0.2218(6) 0.8104(5) 0.4340(5) 0.131(3) Uani 1 1 d U . .
C28 C 0.4276(7) 0.5738(6) 0.3895(7) 0.071(3) Uani 1 1 d . . .
H3B H 0.139(7) 0.629(2) 0.356(5) 0.107 Uiso 1 1 d D . .
H3A H 0.077(6) 0.566(2) 0.342(5) 0.107 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd O5 2.248(3) . ?
Gd O6 2.292(4) . ?
Gd O3 2.298(4) . ?
Gd O2 2.311(4) . ?
Gd O8 2.314(4) . ?
Gd O9 2.320(4) . ?
Gd O7 2.359(4) . ?
Gd O4 2.364(4) . ?
Br1 C4 1.903(5) . ?
Cu1 O10 1.947(4) . ?
Cu1 O11 1.948(4) . ?
Cu1 O12 1.949(4) . ?
Cu1 O13 1.989(4) . ?
Cu1 N1 2.231(4) . ?
F3 C13 1.346(7) . ?
O10 C29 1.260(7) . ?
O13 C36 1.277(6) . ?
O11 C31 1.255(6) . ?
O12 C34 1.261(7) . ?
O5 C26 1.261(6) . ?
O4 C24 1.239(6) . ?
C4 C5 1.374(7) . ?
C4 C3 1.381(8) . ?
O6 C14 1.257(6) . ?
F23 C32 1.341(6) . ?
N1 C3 1.338(7) . ?
N1 C2 1.339(7) . ?
F24 C32 1.314(6) . ?
O1 N3 1.280(6) . ?
N2 O2 1.306(5) . ?
N2 C6 1.336(7) . ?
N2 C8 1.506(6) . ?
O9 C19 1.266(7) . ?
O7 C16 1.242(6) . ?
F22 C32 1.358(7) . ?
F1 C13 1.333(7) . ?
O8 C21 1.248(6) . ?
F5 C17 1.311(7) . ?
O3 H3B 0.856(11) . ?
O3 H3A 0.853(10) . ?
F2 C13 1.325(7) . ?
C31 C30 1.393(7) . ?
C31 C32 1.545(7) . ?
N3 C6 1.369(7) . ?
N3 C7 1.492(7) . ?
C7 C10 1.532(8) . ?
C7 C9 1.535(8) . ?
C7 C8 1.566(7) . ?
F29 C37 1.328(7) . ?
F12 C18 1.347(8) . ?
F30 C37 1.321(7) . ?
C8 C11 1.515(7) . ?
C8 C12 1.539(8) . ?
F25 C33 1.316(7) . ?
C30 C29 1.389(8) . ?
C30 H30 0.9300 . ?
F28 C37 1.330(7) . ?
C13 C14 1.533(8) . ?
C2 C1 1.386(7) . ?
C2 H2 0.9300 . ?
C6 C1 1.461(7) . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 H12A 0.9600 . ?
C14 C15 1.392(8) . ?
C5 C1 1.412(7) . ?
C5 H5 0.9300 . ?
C26 C25 1.380(8) . ?
C26 C27 1.527(7) . ?
C11 H11A 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11B 0.9600 . ?
C16 C15 1.411(8) . ?
C16 C17 1.550(8) . ?
F18 C23 1.294(8) . ?
C34 C35 1.403(8) . ?
C34 C33 1.532(8) . ?
F8 C22 1.322(7) . ?
C3 H3 0.9300 . ?
F11 C18 1.297(9) . ?
C23 F17 1.276(8) . ?
C23 F16 1.318(9) . ?
C23 C24 1.538(8) . ?
C24 C25 1.419(8) . ?
C21 C20 1.408(8) . ?
C21 C22 1.527(8) . ?
C19 C20 1.395(8) . ?
C19 C18 1.531(8) . ?
F6 C17 1.300(8) . ?
C36 C35 1.391(8) . ?
C36 C37 1.545(8) . ?
C29 C28 1.522(9) . ?
C15 H15 0.9300 . ?
F67 C22 1.329(9) . ?
C33 F26 1.304(8) . ?
C33 F27 1.307(8) . ?
C17 F4 1.322(8) . ?
C35 H35 0.9300 . ?
C25 H25 0.9300 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 H9A 0.9600 . ?
C20 H20 0.9300 . ?
F10 C18 1.327(9) . ?
C22 F9 1.325(9) . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H10A 0.9600 . ?
F14 C27 1.325(7) . ?
F15 C27 1.348(7) . ?
F13 C27 1.322(7) . ?
F21 C28 1.340(8) . ?
F20 C28 1.368(12) . ?
F19 C28 1.319(11) . ?

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
O5 Gd O6 146.61(13) . . ?
O5 Gd O3 141.27(13) . . ?
O6 Gd O3 71.96(13) . . ?
O5 Gd O2 97.72(14) . . ?
O6 Gd O2 92.99(13) . . ?
O3 Gd O2 77.43(13) . . ?
O5 Gd O8 75.99(14) . . ?
O6 Gd O8 77.15(13) . . ?
O3 Gd O8 128.50(14) . . ?
O2 Gd O8 144.98(13) . . ?
O5 Gd O9 82.79(14) . . ?
O6 Gd O9 107.22(14) . . ?
O3 Gd O9 79.10(13) . . ?
O2 Gd O9 142.30(13) . . ?
O8 Gd O9 71.98(13) . . ?
O5 Gd O7 78.68(13) . . ?
O6 Gd O7 74.16(13) . . ?
O3 Gd O7 133.64(13) . . ?
O2 Gd O7 73.71(13) . . ?
O8 Gd O7 71.28(14) . . ?
O9 Gd O7 141.82(13) . . ?
O5 Gd O4 73.80(13) . . ?
O6 Gd O4 139.44(13) . . ?
O3 Gd O4 68.23(13) . . ?
O2 Gd O4 71.31(13) . . ?
O8 Gd O4 135.70(13) . . ?
O9 Gd O4 72.74(13) . . ?
O7 Gd O4 131.40(13) . . ?
O10 Cu1 O11 91.28(16) . . ?
O10 Cu1 O12 170.49(17) . . ?
O11 Cu1 O12 86.11(16) . . ?
O10 Cu1 O13 88.15(16) . . ?
O11 Cu1 O13 160.02(17) . . ?
O12 Cu1 O13 91.18(16) . . ?
O10 Cu1 N1 95.66(16) . . ?
O11 Cu1 N1 99.40(17) . . ?
O12 Cu1 N1 93.79(16) . . ?
O13 Cu1 N1 100.53(15) . . ?
C29 O10 Cu1 124.8(3) . . ?
C36 O13 Cu1 124.5(4) . . ?
C31 O11 Cu1 126.3(3) . . ?
C34 O12 Cu1 125.2(4) . . ?
C26 O5 Gd 135.4(3) . . ?
C24 O4 Gd 132.4(4) . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 Br1 120.3(4) . . ?
C3 C4 Br1 119.0(4) . . ?
C14 O6 Gd 131.5(3) . . ?
C3 N1 C2 118.7(5) . . ?
C3 N1 Cu1 119.3(3) . . ?
C2 N1 Cu1 122.0(4) . . ?
O2 N2 C6 125.6(4) . . ?
O2 N2 C8 120.3(4) . . ?
C6 N2 C8 112.8(4) . . ?
N2 O2 Gd 139.0(3) . . ?
C19 O9 Gd 132.9(3) . . ?
C16 O7 Gd 129.0(3) . . ?
C21 O8 Gd 131.8(4) . . ?
Gd O3 H3B 123(2) . . ?
Gd O3 H3A 124(3) . . ?
H3B O3 H3A 108(3) . . ?
O11 C31 C30 127.7(5) . . ?
O11 C31 C32 113.1(4) . . ?
C30 C31 C32 119.2(5) . . ?
O1 N3 C6 125.4(5) . . ?
O1 N3 C7 122.8(4) . . ?
C6 N3 C7 111.6(4) . . ?
N3 C7 C10 109.4(5) . . ?
N3 C7 C9 106.2(4) . . ?
C10 C7 C9 110.7(5) . . ?
N3 C7 C8 101.0(4) . . ?
C10 C7 C8 115.4(5) . . ?
C9 C7 C8 113.3(5) . . ?
N2 C8 C11 110.0(4) . . ?
N2 C8 C12 105.6(4) . . ?
C11 C8 C12 110.6(5) . . ?
N2 C8 C7 99.9(4) . . ?
C11 C8 C7 116.0(4) . . ?
C12 C8 C7 113.6(5) . . ?
C29 C30 C31 120.2(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
F2 C13 F1 107.3(5) . . ?
F2 C13 F3 107.5(5) . . ?
F1 C13 F3 106.5(5) . . ?
F2 C13 C14 111.1(5) . . ?
F1 C13 C14 110.6(5) . . ?
F3 C13 C14 113.6(5) . . ?
N1 C2 C1 122.7(5) . . ?
N1 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
N2 C6 N3 108.3(4) . . ?
N2 C6 C1 127.0(5) . . ?
N3 C6 C1 124.6(5) . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
O6 C14 C15 128.9(5) . . ?
O6 C14 C13 113.4(5) . . ?
C15 C14 C13 117.6(5) . . ?
C4 C5 C1 117.3(5) . . ?
C4 C5 H5 121.3 . . ?
C1 C5 H5 121.3 . . ?
O5 C26 C25 128.0(5) . . ?
O5 C26 C27 112.9(5) . . ?
C25 C26 C27 119.0(5) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
O7 C16 C15 128.7(5) . . ?
O7 C16 C17 116.7(5) . . ?
C15 C16 C17 114.5(5) . . ?
O12 C34 C35 129.1(5) . . ?
O12 C34 C33 112.8(5) . . ?
C35 C34 C33 118.1(5) . . ?
N1 C3 C4 121.8(5) . . ?
N1 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
F17 C23 F18 109.3(7) . . ?
F17 C23 F16 105.7(7) . . ?
F18 C23 F16 103.4(6) . . ?
F17 C23 C24 112.8(5) . . ?
F18 C23 C24 114.9(5) . . ?
F16 C23 C24 109.9(6) . . ?
O4 C24 C25 127.7(5) . . ?
O4 C24 C23 116.2(5) . . ?
C25 C24 C23 116.2(5) . . ?
O8 C21 C20 127.7(5) . . ?
O8 C21 C22 114.9(5) . . ?
C20 C21 C22 117.4(5) . . ?
F24 C32 F23 108.6(5) . . ?
F24 C32 F22 107.4(5) . . ?
F23 C32 F22 106.2(5) . . ?
F24 C32 C31 111.3(5) . . ?
F23 C32 C31 112.7(5) . . ?
F22 C32 C31 110.4(5) . . ?
O9 C19 C20 127.6(5) . . ?
O9 C19 C18 113.2(5) . . ?
C20 C19 C18 119.2(5) . . ?
O13 C36 C35 128.0(5) . . ?
O13 C36 C37 113.3(5) . . ?
C35 C36 C37 118.6(5) . . ?
O10 C29 C30 129.3(5) . . ?
O10 C29 C28 113.5(5) . . ?
C30 C29 C28 117.2(6) . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C2 C1 C5 118.7(5) . . ?
C2 C1 C6 120.7(5) . . ?
C5 C1 C6 120.6(5) . . ?
F30 C37 F29 107.1(5) . . ?
F30 C37 F28 106.0(5) . . ?
F29 C37 F28 108.2(5) . . ?
F30 C37 C36 111.9(4) . . ?
F29 C37 C36 110.4(5) . . ?
F28 C37 C36 112.9(5) . . ?
F26 C33 F27 106.9(6) . . ?
F26 C33 F25 105.7(6) . . ?
F27 C33 F25 107.5(6) . . ?
F26 C33 C34 110.3(5) . . ?
F27 C33 C34 113.9(5) . . ?
F25 C33 C34 112.1(5) . . ?
F6 C17 F5 107.6(6) . . ?
F6 C17 F4 108.1(6) . . ?
F5 C17 F4 106.6(6) . . ?
F6 C17 C16 112.1(6) . . ?
F5 C17 C16 111.6(5) . . ?
F4 C17 C16 110.5(5) . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
C19 C20 C21 118.7(5) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
F8 C22 F9 106.4(6) . . ?
F8 C22 F67 107.0(7) . . ?
F9 C22 F67 106.4(6) . . ?
F8 C22 C21 115.5(5) . . ?
F9 C22 C21 111.2(6) . . ?
F67 C22 C21 109.9(6) . . ?
F11 C18 F10 106.1(6) . . ?
F11 C18 F12 107.9(7) . . ?
F10 C18 F12 105.0(6) . . ?
F11 C18 C19 113.6(6) . . ?
F10 C18 C19 109.8(6) . . ?
F12 C18 C19 113.9(5) . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
H10B C10 H10A 109.5 . . ?
H10C C10 H10A 109.5 . . ?
F13 C27 F14 107.4(5) . . ?
F13 C27 F15 108.2(5) . . ?
F14 C27 F15 105.9(5) . . ?
F13 C27 C26 112.0(5) . . ?
F14 C27 C26 110.3(5) . . ?
F15 C27 C26 112.7(5) . . ?
F19 C28 F21 107.5(8) . . ?
F19 C28 F20 106.1(7) . . ?
F21 C28 F20 107.2(8) . . ?
F19 C28 C29 111.8(8) . . ?
F21 C28 C29 113.9(6) . . ?
F20 C28 C29 109.9(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
O11 Cu1 O10 C29 -6.6(5) . . . . ?
O12 Cu1 O10 C29 67.3(12) . . . . ?
O13 Cu1 O10 C29 153.4(5) . . . . ?
N1 Cu1 O10 C29 -106.2(5) . . . . ?
O10 Cu1 O13 C36 -158.2(4) . . . . ?
O11 Cu1 O13 C36 -69.6(7) . . . . ?
O12 Cu1 O13 C36 12.3(4) . . . . ?
N1 Cu1 O13 C36 106.3(4) . . . . ?
O10 Cu1 O11 C31 7.4(5) . . . . ?
O12 Cu1 O11 C31 -163.4(5) . . . . ?
O13 Cu1 O11 C31 -80.7(7) . . . . ?
N1 Cu1 O11 C31 103.4(4) . . . . ?
O10 Cu1 O12 C34 74.0(11) . . . . ?
O11 Cu1 O12 C34 148.3(4) . . . . ?
O13 Cu1 O12 C34 -11.8(4) . . . . ?
N1 Cu1 O12 C34 -112.5(4) . . . . ?
O6 Gd O5 C26 167.3(5) . . . . ?
O3 Gd O5 C26 -5.6(6) . . . . ?
O2 Gd O5 C26 -85.1(5) . . . . ?
O8 Gd O5 C26 130.0(5) . . . . ?
O9 Gd O5 C26 56.8(5) . . . . ?
O7 Gd O5 C26 -156.7(5) . . . . ?
O4 Gd O5 C26 -17.2(5) . . . . ?
O5 Gd O4 C24 14.2(5) . . . . ?
O6 Gd O4 C24 -169.6(4) . . . . ?
O3 Gd O4 C24 -158.0(5) . . . . ?
O2 Gd O4 C24 118.4(5) . . . . ?
O8 Gd O4 C24 -34.6(5) . . . . ?
O9 Gd O4 C24 -73.1(5) . . . . ?
O7 Gd O4 C24 72.3(5) . . . . ?
O5 Gd O6 C14 11.0(6) . . . . ?
O3 Gd O6 C14 -173.6(5) . . . . ?
O2 Gd O6 C14 -97.9(5) . . . . ?
O8 Gd O6 C14 48.2(5) . . . . ?
O9 Gd O6 C14 114.4(5) . . . . ?
O7 Gd O6 C14 -25.7(4) . . . . ?
O4 Gd O6 C14 -162.2(4) . . . . ?
O10 Cu1 N1 C3 159.7(4) . . . . ?
O11 Cu1 N1 C3 67.4(4) . . . . ?
O12 Cu1 N1 C3 -19.3(4) . . . . ?
O13 Cu1 N1 C3 -111.2(4) . . . . ?
O10 Cu1 N1 C2 -18.9(4) . . . . ?
O11 Cu1 N1 C2 -111.2(4) . . . . ?
O12 Cu1 N1 C2 162.2(4) . . . . ?
O13 Cu1 N1 C2 70.3(4) . . . . ?
C6 N2 O2 Gd -95.1(6) . . . . ?
C8 N2 O2 Gd 98.9(5) . . . . ?
O5 Gd O2 N2 -72.5(5) . . . . ?
O6 Gd O2 N2 75.8(4) . . . . ?
O3 Gd O2 N2 146.5(5) . . . . ?
O8 Gd O2 N2 4.0(6) . . . . ?
O9 Gd O2 N2 -160.7(4) . . . . ?
O7 Gd O2 N2 3.2(4) . . . . ?
O4 Gd O2 N2 -142.5(5) . . . . ?
O5 Gd O9 C19 51.1(5) . . . . ?
O6 Gd O9 C19 -96.2(5) . . . . ?
O3 Gd O9 C19 -163.3(5) . . . . ?
O2 Gd O9 C19 144.4(5) . . . . ?
O8 Gd O9 C19 -26.4(5) . . . . ?
O7 Gd O9 C19 -10.1(6) . . . . ?
O4 Gd O9 C19 126.4(5) . . . . ?
O5 Gd O7 C16 -131.9(5) . . . . ?
O6 Gd O7 C16 28.5(4) . . . . ?
O3 Gd O7 C16 72.8(5) . . . . ?
O2 Gd O7 C16 126.5(5) . . . . ?
O8 Gd O7 C16 -53.0(4) . . . . ?
O9 Gd O7 C16 -69.4(5) . . . . ?
O4 Gd O7 C16 171.9(4) . . . . ?
O5 Gd O8 C21 -54.6(5) . . . . ?
O6 Gd O8 C21 145.4(5) . . . . ?
O3 Gd O8 C21 91.4(5) . . . . ?
O2 Gd O8 C21 -138.0(5) . . . . ?
O9 Gd O8 C21 32.3(5) . . . . ?
O7 Gd O8 C21 -137.2(5) . . . . ?
O4 Gd O8 C21 -6.4(6) . . . . ?
Cu1 O11 C31 C30 -6.3(8) . . . . ?
Cu1 O11 C31 C32 174.5(4) . . . . ?
O1 N3 C7 C10 -41.7(7) . . . . ?
C6 N3 C7 C10 144.1(5) . . . . ?
O1 N3 C7 C9 77.8(6) . . . . ?
C6 N3 C7 C9 -96.5(5) . . . . ?
O1 N3 C7 C8 -163.9(5) . . . . ?
C6 N3 C7 C8 21.9(6) . . . . ?
O2 N2 C8 C11 -48.9(6) . . . . ?
C6 N2 C8 C11 143.4(5) . . . . ?
O2 N2 C8 C12 70.5(6) . . . . ?
C6 N2 C8 C12 -97.3(5) . . . . ?
O2 N2 C8 C7 -171.5(4) . . . . ?
C6 N2 C8 C7 20.8(5) . . . . ?
N3 C7 C8 N2 -23.6(5) . . . . ?
C10 C7 C8 N2 -141.4(5) . . . . ?
C9 C7 C8 N2 89.6(5) . . . . ?
N3 C7 C8 C11 -141.7(5) . . . . ?
C10 C7 C8 C11 100.4(6) . . . . ?
C9 C7 C8 C11 -28.6(7) . . . . ?
N3 C7 C8 C12 88.4(5) . . . . ?
C10 C7 C8 C12 -29.4(7) . . . . ?
C9 C7 C8 C12 -158.5(5) . . . . ?
O11 C31 C30 C29 1.5(9) . . . . ?
C32 C31 C30 C29 -179.3(6) . . . . ?
C3 N1 C2 C1 -1.0(8) . . . . ?
Cu1 N1 C2 C1 177.6(4) . . . . ?
O2 N2 C6 N3 -175.0(4) . . . . ?
C8 N2 C6 N3 -8.0(6) . . . . ?
O2 N2 C6 C1 1.9(8) . . . . ?
C8 N2 C6 C1 168.8(5) . . . . ?
O1 N3 C6 N2 176.2(5) . . . . ?
C7 N3 C6 N2 -9.8(6) . . . . ?
O1 N3 C6 C1 -0.7(8) . . . . ?
C7 N3 C6 C1 173.3(5) . . . . ?
Gd O6 C14 C15 18.3(8) . . . . ?
Gd O6 C14 C13 -162.1(3) . . . . ?
F2 C13 C14 O6 54.4(7) . . . . ?
F1 C13 C14 O6 -64.7(6) . . . . ?
F3 C13 C14 O6 175.7(4) . . . . ?
F2 C13 C14 C15 -125.9(6) . . . . ?
F1 C13 C14 C15 115.0(6) . . . . ?
F3 C13 C14 C15 -4.6(7) . . . . ?
C3 C4 C5 C1 1.0(8) . . . . ?
Br1 C4 C5 C1 -178.6(4) . . . . ?
Gd O5 C26 C25 14.9(9) . . . . ?
Gd O5 C26 C27 -167.1(4) . . . . ?
Gd O7 C16 C15 -24.7(8) . . . . ?
Gd O7 C16 C17 157.6(4) . . . . ?
Cu1 O12 C34 C35 7.6(8) . . . . ?
Cu1 O12 C34 C33 -170.9(4) . . . . ?
C2 N1 C3 C4 0.3(8) . . . . ?
Cu1 N1 C3 C4 -178.3(4) . . . . ?
C5 C4 C3 N1 -0.3(8) . . . . ?
Br1 C4 C3 N1 179.3(4) . . . . ?
Gd O4 C24 C25 -9.0(9) . . . . ?
Gd O4 C24 C23 171.0(4) . . . . ?
F17 C23 C24 O4 19.1(9) . . . . ?
F18 C23 C24 O4 145.3(6) . . . . ?
F16 C23 C24 O4 -98.6(7) . . . . ?
F17 C23 C24 C25 -161.0(7) . . . . ?
F18 C23 C24 C25 -34.7(9) . . . . ?
F16 C23 C24 C25 81.3(7) . . . . ?
Gd O8 C21 C20 -27.5(9) . . . . ?
Gd O8 C21 C22 154.9(5) . . . . ?
O11 C31 C32 F24 -35.7(7) . . . . ?
C30 C31 C32 F24 145.0(5) . . . . ?
O11 C31 C32 F23 -158.0(5) . . . . ?
C30 C31 C32 F23 22.7(7) . . . . ?
O11 C31 C32 F22 83.4(6) . . . . ?
C30 C31 C32 F22 -95.8(6) . . . . ?
Gd O9 C19 C20 15.1(9) . . . . ?
Gd O9 C19 C18 -163.3(4) . . . . ?
Cu1 O13 C36 C35 -8.5(8) . . . . ?
Cu1 O13 C36 C37 167.7(3) . . . . ?
Cu1 O10 C29 C30 4.8(9) . . . . ?
Cu1 O10 C29 C28 -172.8(5) . . . . ?
C31 C30 C29 O10 -0.8(10) . . . . ?
C31 C30 C29 C28 176.7(7) . . . . ?
O6 C14 C15 C16 2.2(9) . . . . ?
C13 C14 C15 C16 -177.4(5) . . . . ?
O7 C16 C15 C14 1.9(9) . . . . ?
C17 C16 C15 C14 179.7(5) . . . . ?
N1 C2 C1 C5 1.6(8) . . . . ?
N1 C2 C1 C6 -176.7(5) . . . . ?
C4 C5 C1 C2 -1.6(8) . . . . ?
C4 C5 C1 C6 176.8(5) . . . . ?
N2 C6 C1 C2 -28.8(8) . . . . ?
N3 C6 C1 C2 147.6(5) . . . . ?
N2 C6 C1 C5 152.9(5) . . . . ?
N3 C6 C1 C5 -30.7(8) . . . . ?
O13 C36 C37 F30 42.9(7) . . . . ?
C35 C36 C37 F30 -140.5(5) . . . . ?
O13 C36 C37 F29 -76.3(6) . . . . ?
C35 C36 C37 F29 100.3(6) . . . . ?
O13 C36 C37 F28 162.4(5) . . . . ?
C35 C36 C37 F28 -21.0(7) . . . . ?
O12 C34 C33 F26 77.0(7) . . . . ?
C35 C34 C33 F26 -101.7(7) . . . . ?
O12 C34 C33 F27 -162.9(6) . . . . ?
C35 C34 C33 F27 18.4(8) . . . . ?
O12 C34 C33 F25 -40.5(7) . . . . ?
C35 C34 C33 F25 140.8(6) . . . . ?
O7 C16 C17 F6 113.2(6) . . . . ?
C15 C16 C17 F6 -64.9(7) . . . . ?
O7 C16 C17 F5 -7.6(8) . . . . ?
C15 C16 C17 F5 174.3(6) . . . . ?
O7 C16 C17 F4 -126.1(6) . . . . ?
C15 C16 C17 F4 55.8(8) . . . . ?
O13 C36 C35 C34 -0.5(9) . . . . ?
C37 C36 C35 C34 -176.6(5) . . . . ?
O12 C34 C35 C36 1.2(9) . . . . ?
C33 C34 C35 C36 179.6(5) . . . . ?
O5 C26 C25 C24 0.3(10) . . . . ?
C27 C26 C25 C24 -177.6(5) . . . . ?
O4 C24 C25 C26 -2.6(10) . . . . ?
C23 C24 C25 C26 177.5(6) . . . . ?
O9 C19 C20 C21 7.5(10) . . . . ?
C18 C19 C20 C21 -174.2(6) . . . . ?
O8 C21 C20 C19 -1.2(10) . . . . ?
C22 C21 C20 C19 176.4(6) . . . . ?
O8 C21 C22 F8 179.0(6) . . . . ?
C20 C21 C22 F8 1.1(10) . . . . ?
O8 C21 C22 F9 57.7(8) . . . . ?
C20 C21 C22 F9 -120.2(7) . . . . ?
O8 C21 C22 F67 -59.9(8) . . . . ?
C20 C21 C22 F67 122.2(7) . . . . ?
O9 C19 C18 F11 54.6(8) . . . . ?
C20 C19 C18 F11 -124.0(7) . . . . ?
O9 C19 C18 F10 -64.0(8) . . . . ?
C20 C19 C18 F10 117.4(7) . . . . ?
O9 C19 C18 F12 178.7(6) . . . . ?
C20 C19 C18 F12 0.1(10) . . . . ?
O5 C26 C27 F13 53.8(7) . . . . ?
C25 C26 C27 F13 -128.0(6) . . . . ?
O5 C26 C27 F14 -65.8(7) . . . . ?
C25 C26 C27 F14 112.5(6) . . . . ?
O5 C26 C27 F15 176.1(5) . . . . ?
C25 C26 C27 F15 -5.7(8) . . . . ?
O10 C29 C28 F19 -33.8(10) . . . . ?
C30 C29 C28 F19 148.3(7) . . . . ?
O10 C29 C28 F21 -155.9(8) . . . . ?
C30 C29 C28 F21 26.2(12) . . . . ?
O10 C29 C28 F20 83.8(8) . . . . ?
C30 C29 C28 F20 -94.1(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.85
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.417
_refine_diff_density_min         -2.135
_refine_diff_density_rms         0.208
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.000 167.1 0.1
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1496065'
_audit_update_record             
;
2016-07-26 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H22 Br Cu Dy F30 N3 O13'
_chemical_formula_sum            'C37 H22 Br Cu Dy F30 N3 O13'
_chemical_formula_weight         1592.53

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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_HALL  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.578(4)
_cell_length_b                   14.131(3)
_cell_length_c                   22.056(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.70(3)
_cell_angle_gamma                90.00
_cell_volume                     5248(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    16025
_cell_measurement_theta_min      1.9279
_cell_measurement_theta_max      27.9865

_exptl_crystal_description       block
_exptl_crystal_colour            Blue-violet
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3076
_exptl_absorpt_coefficient_mu    2.747
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_T_max  0.577
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            52963
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         27.98
_reflns_number_total             12638
_reflns_number_gt                10645
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12528
_refine_ls_number_parameters     785
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.841529(11) 0.269250(13) 0.039206(8) 0.01338(8) Uani 1 1 d D . .
Br1 Br 0.51945(3) 0.02556(4) 0.11667(2) 0.02968(13) Uani 1 1 d . . .
Cu1 Cu 0.74846(3) -0.10877(4) -0.01590(2) 0.01908(13) Uani 1 1 d . . .
C36 C 0.8932(3) -0.0983(3) 0.0868(2) 0.0203(9) Uani 1 1 d . . .
O13 O 0.85243(19) -0.0620(2) 0.03490(14) 0.0208(6) Uani 1 1 d . . .
O12 O 0.7401(2) -0.1912(2) 0.05146(15) 0.0229(7) Uani 1 1 d . . .
O9 O 0.9770(2) 0.2385(2) 0.07584(15) 0.0209(7) Uani 1 1 d . . .
F2 F 0.87956(19) 0.0380(2) 0.20378(15) 0.0362(7) Uani 1 1 d . . .
O6 O 0.8164(2) 0.1477(2) 0.10249(14) 0.0213(7) Uani 1 1 d . . .
O2 O 0.7324(2) 0.2714(2) -0.05115(15) 0.0216(7) Uani 1 1 d . . .
O10 O 0.7628(2) -0.0338(2) -0.08530(14) 0.0221(7) Uani 1 1 d . . .
F28 F 1.01307(18) -0.0799(2) 0.17064(14) 0.0352(7) Uani 1 1 d . . .
N2 N 0.6578(2) 0.2930(3) -0.06531(18) 0.0196(7) Uani 1 1 d . . .
F1 F 0.7605(2) -0.0101(2) 0.16257(15) 0.0368(7) Uani 1 1 d . . .
F15 F 0.9256(2) 0.6410(2) -0.01000(17) 0.0395(8) Uani 1 1 d . . .
C37 C 0.9770(3) -0.0569(3) 0.1112(2) 0.0254(10) Uani 1 1 d . . .
F27 F 0.7170(2) -0.2364(3) 0.17034(19) 0.0490(10) Uani 1 1 d . . .
O7 O 0.73219(19) 0.3158(2) 0.07054(14) 0.0198(6) Uani 1 1 d . . .
F30 F 1.02096(19) -0.0889(3) 0.07546(16) 0.0430(8) Uani 1 1 d . . .
F11 F 1.1173(2) 0.1834(2) 0.07248(16) 0.0396(8) Uani 1 1 d . . .
F29 F 0.97552(19) 0.0362(2) 0.10715(17) 0.0415(8) Uani 1 1 d . . .
F6 F 0.58567(19) 0.3617(2) 0.09110(17) 0.0426(8) Uani 1 1 d . . .
F26 F 0.8292(2) -0.3072(3) 0.19287(17) 0.0505(10) Uani 1 1 d . . .
F4 F 0.6436(3) 0.3573(3) 0.19062(17) 0.0543(11) Uani 1 1 d . . .
O4 O 0.8874(2) 0.2945(2) -0.04980(15) 0.0216(6) Uani 1 1 d . . .
O5 O 0.8557(2) 0.4291(2) 0.02992(16) 0.0259(7) Uani 1 1 d . . .
C4 C 0.5752(3) 0.0531(3) 0.0577(2) 0.0213(9) Uani 1 1 d . . .
O11 O 0.6704(2) -0.1901(2) -0.07345(15) 0.0253(7) Uani 1 1 d . . .
O3 O 0.8531(2) 0.1257(2) -0.00929(15) 0.0204(6) Uani 1 1 d D . .
F5 F 0.6805(2) 0.4572(2) 0.1315(2) 0.0470(9) Uani 1 1 d . . .
F3 F 0.7879(2) 0.0774(2) 0.24540(14) 0.0448(9) Uani 1 1 d . . .
F25 F 0.7353(3) -0.3535(2) 0.11468(17) 0.0530(10) Uani 1 1 d . . .
F14 F 0.8035(2) 0.6256(2) -0.0139(2) 0.0519(10) Uani 1 1 d . . .
C16 C 0.7147(3) 0.2971(3) 0.1207(2) 0.0214(9) Uani 1 1 d . . .
O8 O 0.88765(19) 0.3307(2) 0.14015(15) 0.0241(7) Uani 1 1 d . . .
C19 C 1.0323(3) 0.2652(3) 0.1214(2) 0.0225(9) Uani 1 1 d . . .
O1 O 0.4645(3) 0.2617(3) -0.0671(2) 0.0467(11) Uani 1 1 d . . .
N3 N 0.5306(2) 0.2893(3) -0.0737(2) 0.0288(9) Uani 1 1 d . . .
F24 F 0.5435(3) -0.2874(4) -0.1302(2) 0.0822(18) Uani 1 1 d . . .
C6 C 0.6019(3) 0.2457(3) -0.0487(2) 0.0219(9) Uani 1 1 d . . .
N1 N 0.6695(2) 0.0033(3) 0.00533(17) 0.0198(7) Uani 1 1 d . . .
F22 F 0.5359(3) -0.2237(3) -0.21923(19) 0.0642(14) Uani 1 1 d . . .
F10 F 1.1329(2) 0.1568(3) 0.17095(18) 0.0541(10) Uani 1 1 d . . .
C14 C 0.7857(3) 0.1510(3) 0.1474(2) 0.0210(9) Uani 1 1 d . . .
C13 C 0.8033(3) 0.0633(3) 0.1909(2) 0.0254(10) Uani 1 1 d . . .
C2 C 0.6631(3) 0.0883(3) -0.0221(2) 0.0198(9) Uani 1 1 d . . .
H2 H 0.6948 0.1015 -0.0484 0.024 Uiso 1 1 calc R . .
F21 F 0.7149(3) 0.0161(3) -0.24545(15) 0.0742(16) Uani 1 1 d . . .
F12 F 1.1720(2) 0.2886(3) 0.1411(2) 0.0497(9) Uani 1 1 d . . .
C34 C 0.7949(3) -0.2082(3) 0.1019(2) 0.0218(9) Uani 1 1 d . . .
C29 C 0.7219(3) -0.0416(3) -0.1422(2) 0.0227(9) Uani 1 1 d . . .
C21 C 0.9551(3) 0.3532(4) 0.1756(2) 0.0260(10) Uani 1 1 d . . .
F13 F 0.8959(3) 0.5999(2) 0.07349(18) 0.0582(12) Uani 1 1 d . . .
F20 F 0.7024(3) 0.1152(3) -0.1775(2) 0.0635(12) Uani 1 1 d . . .
C26 C 0.8766(3) 0.4841(3) -0.0069(2) 0.0233(9) Uani 1 1 d . . .
C25 C 0.8976(3) 0.4616(3) -0.0609(2) 0.0250(10) Uani 1 1 d . . .
H25 H 0.9106 0.5092 -0.0852 0.030 Uiso 1 1 calc R . .
C33 C 0.7688(3) -0.2779(4) 0.1455(3) 0.0297(11) Uani 1 1 d . . .
C28 C 0.7404(3) 0.0356(4) -0.1845(2) 0.0295(11) Uani 1 1 d . . .
C3 C 0.6258(3) -0.0143(3) 0.0451(2) 0.0222(9) Uani 1 1 d . . .
H3 H 0.6297 -0.0732 0.0645 0.027 Uiso 1 1 calc R . .
C15 C 0.7381(3) 0.2212(3) 0.1609(2) 0.0226(10) Uani 1 1 d . . .
H15 H 0.7218 0.2170 0.1974 0.027 Uiso 1 1 calc R . .
C18 C 1.1141(3) 0.2231(4) 0.1259(3) 0.0303(11) Uani 1 1 d . . .
C24 C 0.8990(3) 0.3661(3) -0.0789(2) 0.0218(9) Uani 1 1 d . . .
C1 C 0.6115(3) 0.1582(3) -0.0133(2) 0.0192(8) Uani 1 1 d . . .
C31 C 0.6440(3) -0.1780(4) -0.1323(2) 0.0252(10) Uani 1 1 d . . .
C35 C 0.8699(3) -0.1695(3) 0.1212(2) 0.0227(9) Uani 1 1 d . . .
H35 H 0.9059 -0.1915 0.1581 0.027 Uiso 1 1 calc R . .
C20 C 1.0280(3) 0.3262(4) 0.1699(2) 0.0308(11) Uani 1 1 d . . .
H20 H 1.0743 0.3487 0.1984 0.037 Uiso 1 1 calc R . .
C30 C 0.6636(3) -0.1071(4) -0.1686(2) 0.0265(10) Uani 1 1 d . . .
H30 H 0.6370 -0.1036 -0.2116 0.032 Uiso 1 1 calc R . .
C32 C 0.5855(4) -0.2541(5) -0.1664(3) 0.0399(14) Uani 1 1 d . . .
C17 C 0.6564(3) 0.3697(4) 0.1345(2) 0.0278(10) Uani 1 1 d . . .
C5 C 0.5662(3) 0.1403(3) 0.0283(2) 0.0215(9) Uani 1 1 d . . .
H5 H 0.5314 0.1854 0.0359 0.026 Uiso 1 1 calc R . .
C27 C 0.8753(3) 0.5891(4) 0.0109(3) 0.0329(12) Uani 1 1 d . . .
F23 F 0.6236(3) -0.3263(3) -0.1808(3) 0.0868(17) Uani 1 1 d . . .
F16 F 0.9348(2) 0.4192(2) -0.17047(15) 0.0383(8) Uani 1 1 d . . .
F8 F 1.0212(2) 0.4374(3) 0.26987(17) 0.0563(11) Uani 1 1 d . . .
F17 F 0.9674(3) 0.2778(2) -0.13760(17) 0.0464(9) Uani 1 1 d . . .
F18 F 0.8454(2) 0.3130(3) -0.18323(15) 0.0513(10) Uani 1 1 d . . .
F19 F 0.8154(2) 0.0558(3) -0.17010(19) 0.0572(11) Uani 1 1 d . . .
C23 C 0.9126(3) 0.3444(4) -0.1430(2) 0.0288(11) Uani 1 1 d . . .
F7 F 0.9141(3) 0.4943(4) 0.2134(3) 0.106(2) Uani 1 1 d U . .
F9 F 0.9092(4) 0.3735(5) 0.2644(2) 0.108(2) Uani 1 1 d U . .
C22 C 0.9507(4) 0.4132(6) 0.2320(3) 0.0475(15) Uani 1 1 d U . .
C8 C 0.6247(3) 0.3771(4) -0.1053(3) 0.0351(12) Uani 1 1 d DU . .
C7 C 0.5418(4) 0.3665(6) -0.1146(5) 0.089(4) Uani 1 1 d D . .
C12 C 0.6682(8) 0.4024(11) -0.1537(6) 0.135(5) Uani 1 1 d DU . .
H12A H 0.6626 0.3517 -0.1836 0.162 Uiso 1 1 calc R . .
H12C H 0.7235 0.4123 -0.1324 0.162 Uiso 1 1 calc R . .
H12B H 0.6459 0.4592 -0.1755 0.162 Uiso 1 1 calc R . .
C11 C 0.6488(8) 0.4606(8) -0.0559(6) 0.137(5) Uani 1 1 d U . .
H11A H 0.6028 0.4815 -0.0444 0.165 Uiso 1 1 calc R . .
H11C H 0.6698 0.5122 -0.0744 0.165 Uiso 1 1 calc R . .
H11B H 0.6884 0.4387 -0.0188 0.165 Uiso 1 1 calc R . .
C9 C 0.4737(5) 0.4288(7) -0.1396(5) 0.100(3) Uani 1 1 d DU . .
H9A H 0.4277 0.3915 -0.1596 0.120 Uiso 1 1 calc R . .
H9C H 0.4847 0.4712 -0.1701 0.120 Uiso 1 1 calc R . .
H9B H 0.4640 0.4646 -0.1056 0.120 Uiso 1 1 calc R . .
C10 C 0.5139(9) 0.3097(10) -0.1845(6) 0.129(5) Uani 1 1 d DU . .
H10C H 0.5601 0.2868 -0.1948 0.155 Uiso 1 1 calc R . .
H10B H 0.4853 0.3525 -0.2169 0.155 Uiso 1 1 calc R . .
H10A H 0.4803 0.2573 -0.1818 0.155 Uiso 1 1 calc R . .
H3A H 0.865(8) 0.074(3) 0.011(3) 0.194 Uiso 1 1 d D . .
H3B H 0.875(7) 0.120(4) -0.039(4) 0.194 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O5 2.288(3) . ?
Dy1 O8 2.309(3) . ?
Dy1 O7 2.317(3) . ?
Dy1 O9 2.325(3) . ?
Dy1 O3 2.329(3) . ?
Dy1 O6 2.334(3) . ?
Dy1 O2 2.336(3) . ?
Dy1 O4 2.354(3) . ?
Br1 C4 1.880(5) . ?
Cu1 O12 1.926(3) . ?
Cu1 O10 1.937(3) . ?
Cu1 O11 1.953(3) . ?
Cu1 O13 1.963(3) . ?
Cu1 N1 2.242(4) . ?
C36 O13 1.270(5) . ?
C36 C35 1.390(6) . ?
C36 C37 1.532(7) . ?
O12 C34 1.267(6) . ?
O9 C19 1.239(6) . ?
F2 C13 1.337(6) . ?
O6 C14 1.258(5) . ?
O2 N2 1.294(5) . ?
O10 C29 1.259(5) . ?
F28 C37 1.323(5) . ?
N2 C6 1.325(6) . ?
N2 C8 1.495(6) . ?
F1 C13 1.327(6) . ?
F15 C27 1.330(6) . ?
C37 F29 1.319(6) . ?
C37 F30 1.331(6) . ?
F27 C33 1.327(7) . ?
O7 C16 1.258(5) . ?
F11 C18 1.320(6) . ?
F6 C17 1.339(6) . ?
F26 C33 1.323(6) . ?
F4 C17 1.330(6) . ?
O4 C24 1.245(6) . ?
O5 C26 1.253(6) . ?
C4 C5 1.380(7) . ?
C4 C3 1.385(7) . ?
O11 C31 1.257(6) . ?
O3 H3A 0.855(11) . ?
O3 H3B 0.846(11) . ?
F5 C17 1.316(6) . ?
F3 C13 1.321(5) . ?
F25 C33 1.312(6) . ?
F14 C27 1.326(7) . ?
C16 C15 1.377(7) . ?
C16 C17 1.541(6) . ?
O8 C21 1.259(6) . ?
C19 C20 1.393(7) . ?
C19 C18 1.533(7) . ?
O1 N3 1.273(6) . ?
N3 C6 1.363(6) . ?
N3 C7 1.465(8) . ?
F24 C32 1.321(7) . ?
C6 C1 1.446(6) . ?
N1 C2 1.335(6) . ?
N1 C3 1.344(6) . ?
F22 C32 1.311(7) . ?
F10 C18 1.337(6) . ?
C14 C15 1.385(6) . ?
C14 C13 1.543(6) . ?
C2 C1 1.392(6) . ?
C2 H2 0.9300 . ?
F21 C28 1.317(6) . ?
F12 C18 1.345(6) . ?
C34 C35 1.377(7) . ?
C34 C33 1.537(7) . ?
C29 C30 1.380(7) . ?
C29 C28 1.531(7) . ?
C21 C20 1.378(7) . ?
C21 C22 1.526(7) . ?
F13 C27 1.330(7) . ?
F20 C28 1.340(7) . ?
C26 C25 1.380(7) . ?
C26 C27 1.537(7) . ?
C25 C24 1.409(7) . ?
C25 H25 0.9300 . ?
C28 F19 1.296(6) . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C24 C23 1.530(6) . ?
C1 C5 1.401(6) . ?
C31 C30 1.387(7) . ?
C31 C32 1.528(7) . ?
C35 H35 0.9300 . ?
C20 H20 0.9300 . ?
C30 H30 0.9300 . ?
C32 F23 1.309(8) . ?
C5 H5 0.9300 . ?
F16 C23 1.333(6) . ?
F8 C22 1.325(7) . ?
F17 C23 1.327(6) . ?
F18 C23 1.333(7) . ?
F7 C22 1.321(9) . ?
F9 C22 1.286(8) . ?
C8 C7 1.421(9) . ?
C8 C12 1.521(8) . ?
C8 C11 1.579(13) . ?
C7 C9 1.459(7) . ?
C7 C10 1.681(13) . ?
C12 H12A 0.9600 . ?
C12 H12C 0.9600 . ?
C12 H12B 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11B 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9C 0.9600 . ?
C9 H9B 0.9600 . ?
C10 H10C 0.9601 . ?
C10 H10B 0.9601 . ?
C10 H10A 0.9601 . ?

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
O5 Dy1 O8 72.43(12) . . ?
O5 Dy1 O7 82.39(12) . . ?
O8 Dy1 O7 72.37(11) . . ?
O5 Dy1 O9 95.09(12) . . ?
O8 Dy1 O9 72.20(12) . . ?
O7 Dy1 O9 143.50(11) . . ?
O5 Dy1 O3 142.41(11) . . ?
O8 Dy1 O3 135.85(11) . . ?
O7 Dy1 O3 125.00(11) . . ?
O9 Dy1 O3 77.35(11) . . ?
O5 Dy1 O6 145.51(11) . . ?
O8 Dy1 O6 76.96(11) . . ?
O7 Dy1 O6 73.42(11) . . ?
O9 Dy1 O6 90.31(11) . . ?
O3 Dy1 O6 71.96(11) . . ?
O5 Dy1 O2 89.71(12) . . ?
O8 Dy1 O2 142.45(12) . . ?
O7 Dy1 O2 72.70(11) . . ?
O9 Dy1 O2 143.80(12) . . ?
O3 Dy1 O2 77.17(11) . . ?
O6 Dy1 O2 105.63(11) . . ?
O5 Dy1 O4 72.75(12) . . ?
O8 Dy1 O4 129.62(12) . . ?
O7 Dy1 O4 135.89(11) . . ?
O9 Dy1 O4 75.90(12) . . ?
O3 Dy1 O4 69.70(11) . . ?
O6 Dy1 O4 141.20(11) . . ?
O2 Dy1 O4 71.37(12) . . ?
O12 Cu1 O10 175.14(14) . . ?
O12 Cu1 O11 87.19(14) . . ?
O10 Cu1 O11 91.99(14) . . ?
O12 Cu1 O13 91.59(14) . . ?
O10 Cu1 O13 87.46(13) . . ?
O11 Cu1 O13 159.02(15) . . ?
O12 Cu1 N1 94.43(14) . . ?
O10 Cu1 N1 90.43(14) . . ?
O11 Cu1 N1 100.98(15) . . ?
O13 Cu1 N1 100.00(14) . . ?
O13 C36 C35 127.2(4) . . ?
O13 C36 C37 113.5(4) . . ?
C35 C36 C37 119.2(4) . . ?
C36 O13 Cu1 124.7(3) . . ?
C34 O12 Cu1 125.8(3) . . ?
C19 O9 Dy1 135.4(3) . . ?
C14 O6 Dy1 129.9(3) . . ?
N2 O2 Dy1 137.4(3) . . ?
C29 O10 Cu1 125.0(3) . . ?
O2 N2 C6 126.5(4) . . ?
O2 N2 C8 121.7(4) . . ?
C6 N2 C8 111.8(4) . . ?
F28 C37 F29 107.8(4) . . ?
F28 C37 F30 108.0(4) . . ?
F29 C37 F30 107.6(4) . . ?
F28 C37 C36 113.2(4) . . ?
F29 C37 C36 111.0(4) . . ?
F30 C37 C36 109.0(4) . . ?
C16 O7 Dy1 129.5(3) . . ?
C24 O4 Dy1 134.4(3) . . ?
C26 O5 Dy1 136.9(3) . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 Br1 119.8(3) . . ?
C3 C4 Br1 119.3(4) . . ?
C31 O11 Cu1 125.0(3) . . ?
Dy1 O3 H3A 123(4) . . ?
Dy1 O3 H3B 123(4) . . ?
H3A O3 H3B 103(5) . . ?
O7 C16 C15 128.8(4) . . ?
O7 C16 C17 112.3(4) . . ?
C15 C16 C17 118.9(4) . . ?
C21 O8 Dy1 134.5(3) . . ?
O9 C19 C20 127.5(5) . . ?
O9 C19 C18 116.0(4) . . ?
C20 C19 C18 116.5(4) . . ?
O1 N3 C6 125.4(5) . . ?
O1 N3 C7 126.0(5) . . ?
C6 N3 C7 108.4(4) . . ?
N2 C6 N3 109.2(4) . . ?
N2 C6 C1 126.8(4) . . ?
N3 C6 C1 123.8(4) . . ?
C2 N1 C3 118.2(4) . . ?
C2 N1 Cu1 121.2(3) . . ?
C3 N1 Cu1 120.6(3) . . ?
O6 C14 C15 128.3(4) . . ?
O6 C14 C13 113.9(4) . . ?
C15 C14 C13 117.8(4) . . ?
F3 C13 F1 108.0(4) . . ?
F3 C13 F2 107.5(4) . . ?
F1 C13 F2 106.9(4) . . ?
F3 C13 C14 112.8(4) . . ?
F1 C13 C14 110.5(4) . . ?
F2 C13 C14 110.8(4) . . ?
N1 C2 C1 123.3(4) . . ?
N1 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
O12 C34 C35 127.9(4) . . ?
O12 C34 C33 112.5(4) . . ?
C35 C34 C33 119.5(4) . . ?
O10 C29 C30 128.5(4) . . ?
O10 C29 C28 112.7(4) . . ?
C30 C29 C28 118.8(4) . . ?
O8 C21 C20 127.4(5) . . ?
O8 C21 C22 112.9(4) . . ?
C20 C21 C22 119.6(5) . . ?
O5 C26 C25 128.1(4) . . ?
O5 C26 C27 113.7(4) . . ?
C25 C26 C27 118.1(4) . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
F25 C33 F26 107.1(4) . . ?
F25 C33 F27 108.4(5) . . ?
F26 C33 F27 107.6(5) . . ?
F25 C33 C34 111.6(4) . . ?
F26 C33 C34 112.3(4) . . ?
F27 C33 C34 109.8(4) . . ?
F19 C28 F21 108.7(5) . . ?
F19 C28 F20 107.0(5) . . ?
F21 C28 F20 105.0(5) . . ?
F19 C28 C29 112.7(4) . . ?
F21 C28 C29 113.8(4) . . ?
F20 C28 C29 109.1(4) . . ?
N1 C3 C4 121.6(4) . . ?
N1 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
F11 C18 F10 107.5(4) . . ?
F11 C18 F12 107.0(5) . . ?
F10 C18 F12 106.8(5) . . ?
F11 C18 C19 112.7(4) . . ?
F10 C18 C19 110.3(4) . . ?
F12 C18 C19 112.2(4) . . ?
O4 C24 C25 127.8(4) . . ?
O4 C24 C23 113.9(4) . . ?
C25 C24 C23 118.2(4) . . ?
C2 C1 C5 118.7(4) . . ?
C2 C1 C6 120.8(4) . . ?
C5 C1 C6 120.5(4) . . ?
O11 C31 C30 128.0(4) . . ?
O11 C31 C32 114.2(4) . . ?
C30 C31 C32 117.8(4) . . ?
C34 C35 C36 121.6(4) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C29 C30 C31 121.2(4) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
F23 C32 F22 107.2(6) . . ?
F23 C32 F24 106.4(6) . . ?
F22 C32 F24 108.0(6) . . ?
F23 C32 C31 110.5(5) . . ?
F22 C32 C31 112.9(5) . . ?
F24 C32 C31 111.5(5) . . ?
F5 C17 F4 108.4(4) . . ?
F5 C17 F6 106.8(4) . . ?
F4 C17 F6 106.5(4) . . ?
F5 C17 C16 111.9(4) . . ?
F4 C17 C16 113.3(4) . . ?
F6 C17 C16 109.6(4) . . ?
C4 C5 C1 117.3(4) . . ?
C4 C5 H5 121.4 . . ?
C1 C5 H5 121.4 . . ?
F15 C27 F13 106.6(5) . . ?
F15 C27 F14 106.9(4) . . ?
F13 C27 F14 109.1(5) . . ?
F15 C27 C26 112.5(4) . . ?
F13 C27 C26 110.9(4) . . ?
F14 C27 C26 110.6(4) . . ?
F18 C23 F16 106.3(4) . . ?
F18 C23 F17 107.7(5) . . ?
F16 C23 F17 107.7(4) . . ?
F18 C23 C24 109.8(4) . . ?
F16 C23 C24 113.9(4) . . ?
F17 C23 C24 111.2(4) . . ?
F9 C22 F7 104.4(6) . . ?
F9 C22 F8 109.9(6) . . ?
F7 C22 F8 104.8(6) . . ?
F9 C22 C21 112.3(6) . . ?
F7 C22 C21 111.2(5) . . ?
F8 C22 C21 113.6(5) . . ?
C7 C8 N2 102.1(4) . . ?
C7 C8 C12 128.7(8) . . ?
N2 C8 C12 114.3(6) . . ?
C7 C8 C11 103.8(8) . . ?
N2 C8 C11 101.8(5) . . ?
C12 C8 C11 102.7(9) . . ?
C8 C7 N3 107.7(5) . . ?
C8 C7 C9 133.3(7) . . ?
N3 C7 C9 116.2(7) . . ?
C8 C7 C10 101.5(9) . . ?
N3 C7 C10 98.9(8) . . ?
C9 C7 C10 87.2(8) . . ?
C8 C12 H12A 110.1 . . ?
C8 C12 H12C 109.1 . . ?
H12A C12 H12C 109.5 . . ?
C8 C12 H12B 109.2 . . ?
H12A C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C8 C11 H11A 108.9 . . ?
C8 C11 H11C 110.1 . . ?
H11A C11 H11C 109.5 . . ?
C8 C11 H11B 109.4 . . ?
H11A C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C7 C9 H9A 109.7 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
C7 C9 H9B 109.3 . . ?
H9A C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C10 H10C 109.6 . . ?
C7 C10 H10B 109.4 . . ?
H10C C10 H10B 109.5 . . ?
C7 C10 H10A 109.5 . . ?
H10C C10 H10A 109.5 . . ?
H10B C10 H10A 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
C35 C36 O13 Cu1 -7.7(7) . . . . ?
C37 C36 O13 Cu1 171.4(3) . . . . ?
O12 Cu1 O13 C36 11.0(4) . . . . ?
O10 Cu1 O13 C36 -164.2(4) . . . . ?
O11 Cu1 O13 C36 -75.3(5) . . . . ?
N1 Cu1 O13 C36 105.8(4) . . . . ?
O10 Cu1 O12 C34 69.6(17) . . . . ?
O11 Cu1 O12 C34 150.0(4) . . . . ?
O13 Cu1 O12 C34 -9.0(4) . . . . ?
N1 Cu1 O12 C34 -109.2(4) . . . . ?
O5 Dy1 O9 C19 58.0(4) . . . . ?
O8 Dy1 O9 C19 -11.8(4) . . . . ?
O7 Dy1 O9 C19 -26.1(5) . . . . ?
O3 Dy1 O9 C19 -159.4(4) . . . . ?
O6 Dy1 O9 C19 -87.9(4) . . . . ?
O2 Dy1 O9 C19 154.4(4) . . . . ?
O4 Dy1 O9 C19 128.7(4) . . . . ?
O5 Dy1 O6 C14 18.3(5) . . . . ?
O8 Dy1 O6 C14 46.2(4) . . . . ?
O7 Dy1 O6 C14 -29.0(4) . . . . ?
O9 Dy1 O6 C14 117.8(4) . . . . ?
O3 Dy1 O6 C14 -165.6(4) . . . . ?
O2 Dy1 O6 C14 -95.1(4) . . . . ?
O4 Dy1 O6 C14 -174.7(3) . . . . ?
O5 Dy1 O2 N2 -79.6(4) . . . . ?
O8 Dy1 O2 N2 -19.7(5) . . . . ?
O7 Dy1 O2 N2 2.5(4) . . . . ?
O9 Dy1 O2 N2 -177.8(3) . . . . ?
O3 Dy1 O2 N2 135.9(4) . . . . ?
O6 Dy1 O2 N2 69.1(4) . . . . ?
O4 Dy1 O2 N2 -151.4(4) . . . . ?
O12 Cu1 O10 C29 87.3(17) . . . . ?
O11 Cu1 O10 C29 7.1(4) . . . . ?
O13 Cu1 O10 C29 166.1(4) . . . . ?
N1 Cu1 O10 C29 -93.9(4) . . . . ?
Dy1 O2 N2 C6 -69.9(6) . . . . ?
Dy1 O2 N2 C8 111.6(5) . . . . ?
O13 C36 C37 F28 166.8(4) . . . . ?
C35 C36 C37 F28 -14.0(6) . . . . ?
O13 C36 C37 F29 45.4(6) . . . . ?
C35 C36 C37 F29 -135.5(5) . . . . ?
O13 C36 C37 F30 -73.0(5) . . . . ?
C35 C36 C37 F30 106.2(5) . . . . ?
O5 Dy1 O7 C16 -124.3(4) . . . . ?
O8 Dy1 O7 C16 -50.3(4) . . . . ?
O9 Dy1 O7 C16 -36.0(5) . . . . ?
O3 Dy1 O7 C16 83.8(4) . . . . ?
O6 Dy1 O7 C16 30.9(4) . . . . ?
O2 Dy1 O7 C16 143.7(4) . . . . ?
O4 Dy1 O7 C16 -179.7(3) . . . . ?
O5 Dy1 O4 C24 -6.6(4) . . . . ?
O8 Dy1 O4 C24 -54.7(5) . . . . ?
O7 Dy1 O4 C24 52.1(5) . . . . ?
O9 Dy1 O4 C24 -106.6(4) . . . . ?
O3 Dy1 O4 C24 171.9(5) . . . . ?
O6 Dy1 O4 C24 -178.9(4) . . . . ?
O2 Dy1 O4 C24 89.1(4) . . . . ?
O8 Dy1 O5 C26 143.7(5) . . . . ?
O7 Dy1 O5 C26 -142.5(5) . . . . ?
O9 Dy1 O5 C26 74.2(5) . . . . ?
O3 Dy1 O5 C26 -1.6(6) . . . . ?
O6 Dy1 O5 C26 172.2(4) . . . . ?
O2 Dy1 O5 C26 -69.9(5) . . . . ?
O4 Dy1 O5 C26 0.7(5) . . . . ?
O12 Cu1 O11 C31 179.9(4) . . . . ?
O10 Cu1 O11 C31 -4.9(4) . . . . ?
O13 Cu1 O11 C31 -93.0(5) . . . . ?
N1 Cu1 O11 C31 85.9(4) . . . . ?
Dy1 O7 C16 C15 -24.6(7) . . . . ?
Dy1 O7 C16 C17 158.1(3) . . . . ?
O5 Dy1 O8 C21 -82.4(5) . . . . ?
O7 Dy1 O8 C21 -169.8(5) . . . . ?
O9 Dy1 O8 C21 19.1(4) . . . . ?
O3 Dy1 O8 C21 67.7(5) . . . . ?
O6 Dy1 O8 C21 113.7(5) . . . . ?
O2 Dy1 O8 C21 -147.5(4) . . . . ?
O4 Dy1 O8 C21 -34.2(5) . . . . ?
Dy1 O9 C19 C20 2.1(8) . . . . ?
Dy1 O9 C19 C18 179.6(3) . . . . ?
O2 N2 C6 N3 -178.7(4) . . . . ?
C8 N2 C6 N3 0.0(6) . . . . ?
O2 N2 C6 C1 -2.5(8) . . . . ?
C8 N2 C6 C1 176.1(5) . . . . ?
O1 N3 C6 N2 179.4(5) . . . . ?
C7 N3 C6 N2 5.5(7) . . . . ?
O1 N3 C6 C1 3.2(8) . . . . ?
C7 N3 C6 C1 -170.7(6) . . . . ?
O12 Cu1 N1 C2 169.3(3) . . . . ?
O10 Cu1 N1 C2 -10.6(3) . . . . ?
O11 Cu1 N1 C2 -102.7(3) . . . . ?
O13 Cu1 N1 C2 76.9(3) . . . . ?
O12 Cu1 N1 C3 -12.3(3) . . . . ?
O10 Cu1 N1 C3 167.8(3) . . . . ?
O11 Cu1 N1 C3 75.7(3) . . . . ?
O13 Cu1 N1 C3 -104.7(3) . . . . ?
Dy1 O6 C14 C15 20.3(7) . . . . ?
Dy1 O6 C14 C13 -161.3(3) . . . . ?
O6 C14 C13 F3 164.4(4) . . . . ?
C15 C14 C13 F3 -17.1(6) . . . . ?
O6 C14 C13 F1 -74.5(5) . . . . ?
C15 C14 C13 F1 104.0(5) . . . . ?
O6 C14 C13 F2 43.8(5) . . . . ?
C15 C14 C13 F2 -137.7(4) . . . . ?
C3 N1 C2 C1 -2.3(6) . . . . ?
Cu1 N1 C2 C1 176.1(3) . . . . ?
Cu1 O12 C34 C35 3.3(7) . . . . ?
Cu1 O12 C34 C33 -179.5(3) . . . . ?
Cu1 O10 C29 C30 -5.2(7) . . . . ?
Cu1 O10 C29 C28 172.7(3) . . . . ?
Dy1 O8 C21 C20 -17.4(8) . . . . ?
Dy1 O8 C21 C22 165.9(4) . . . . ?
Dy1 O5 C26 C25 2.6(8) . . . . ?
Dy1 O5 C26 C27 -179.6(3) . . . . ?
O5 C26 C25 C24 -1.9(8) . . . . ?
C27 C26 C25 C24 -179.7(5) . . . . ?
O12 C34 C33 F25 49.7(6) . . . . ?
C35 C34 C33 F25 -132.8(5) . . . . ?
O12 C34 C33 F26 169.9(4) . . . . ?
C35 C34 C33 F26 -12.6(7) . . . . ?
O12 C34 C33 F27 -70.5(6) . . . . ?
C35 C34 C33 F27 107.0(5) . . . . ?
O10 C29 C28 F19 38.9(6) . . . . ?
C30 C29 C28 F19 -143.0(5) . . . . ?
O10 C29 C28 F21 163.3(5) . . . . ?
C30 C29 C28 F21 -18.6(7) . . . . ?
O10 C29 C28 F20 -79.8(5) . . . . ?
C30 C29 C28 F20 98.3(6) . . . . ?
C2 N1 C3 C4 0.0(7) . . . . ?
Cu1 N1 C3 C4 -178.4(3) . . . . ?
C5 C4 C3 N1 1.9(7) . . . . ?
Br1 C4 C3 N1 -177.2(3) . . . . ?
O7 C16 C15 C14 -1.9(8) . . . . ?
C17 C16 C15 C14 175.3(4) . . . . ?
O6 C14 C15 C16 4.1(8) . . . . ?
C13 C14 C15 C16 -174.3(4) . . . . ?
O9 C19 C18 F11 16.0(6) . . . . ?
C20 C19 C18 F11 -166.2(5) . . . . ?
O9 C19 C18 F10 -104.2(5) . . . . ?
C20 C19 C18 F10 73.7(6) . . . . ?
O9 C19 C18 F12 136.9(5) . . . . ?
C20 C19 C18 F12 -45.3(6) . . . . ?
Dy1 O4 C24 C25 9.6(8) . . . . ?
Dy1 O4 C24 C23 -167.4(3) . . . . ?
C26 C25 C24 O4 -4.2(8) . . . . ?
C26 C25 C24 C23 172.7(5) . . . . ?
N1 C2 C1 C5 2.7(7) . . . . ?
N1 C2 C1 C6 -174.4(4) . . . . ?
N2 C6 C1 C2 -36.4(7) . . . . ?
N3 C6 C1 C2 139.1(5) . . . . ?
N2 C6 C1 C5 146.6(5) . . . . ?
N3 C6 C1 C5 -37.9(7) . . . . ?
Cu1 O11 C31 C30 0.3(8) . . . . ?
Cu1 O11 C31 C32 178.0(4) . . . . ?
O12 C34 C35 C36 4.4(8) . . . . ?
C33 C34 C35 C36 -172.6(4) . . . . ?
O13 C36 C35 C34 -1.9(8) . . . . ?
C37 C36 C35 C34 179.1(4) . . . . ?
O8 C21 C20 C19 -1.7(9) . . . . ?
C22 C21 C20 C19 174.8(5) . . . . ?
O9 C19 C20 C21 9.3(9) . . . . ?
C18 C19 C20 C21 -168.2(5) . . . . ?
O10 C29 C30 C31 -1.6(8) . . . . ?
C28 C29 C30 C31 -179.4(5) . . . . ?
O11 C31 C30 C29 4.3(9) . . . . ?
C32 C31 C30 C29 -173.3(5) . . . . ?
O11 C31 C32 F23 -85.9(6) . . . . ?
C30 C31 C32 F23 92.1(6) . . . . ?
O11 C31 C32 F22 154.1(5) . . . . ?
C30 C31 C32 F22 -27.9(8) . . . . ?
O11 C31 C32 F24 32.3(8) . . . . ?
C30 C31 C32 F24 -149.8(6) . . . . ?
O7 C16 C17 F5 -50.3(6) . . . . ?
C15 C16 C17 F5 132.1(5) . . . . ?
O7 C16 C17 F4 -173.2(4) . . . . ?
C15 C16 C17 F4 9.2(7) . . . . ?
O7 C16 C17 F6 68.0(5) . . . . ?
C15 C16 C17 F6 -109.7(5) . . . . ?
C3 C4 C5 C1 -1.5(7) . . . . ?
Br1 C4 C5 C1 177.6(3) . . . . ?
C2 C1 C5 C4 -0.7(6) . . . . ?
C6 C1 C5 C4 176.4(4) . . . . ?
O5 C26 C27 F15 154.2(5) . . . . ?
C25 C26 C27 F15 -27.7(7) . . . . ?
O5 C26 C27 F13 34.9(6) . . . . ?
C25 C26 C27 F13 -147.1(5) . . . . ?
O5 C26 C27 F14 -86.3(6) . . . . ?
C25 C26 C27 F14 91.7(6) . . . . ?
O4 C24 C23 F18 68.9(5) . . . . ?
C25 C24 C23 F18 -108.4(5) . . . . ?
O4 C24 C23 F16 -172.1(4) . . . . ?
C25 C24 C23 F16 10.6(7) . . . . ?
O4 C24 C23 F17 -50.3(6) . . . . ?
C25 C24 C23 F17 132.4(5) . . . . ?
O8 C21 C22 F9 54.5(8) . . . . ?
C20 C21 C22 F9 -122.5(7) . . . . ?
O8 C21 C22 F7 -62.1(7) . . . . ?
C20 C21 C22 F7 120.8(6) . . . . ?
O8 C21 C22 F8 179.9(5) . . . . ?
C20 C21 C22 F8 2.9(9) . . . . ?
O2 N2 C8 C7 173.2(6) . . . . ?
C6 N2 C8 C7 -5.5(7) . . . . ?
O2 N2 C8 C12 30.2(9) . . . . ?
C6 N2 C8 C12 -148.5(8) . . . . ?
O2 N2 C8 C11 -79.7(7) . . . . ?
C6 N2 C8 C11 101.5(7) . . . . ?
N2 C8 C7 N3 8.4(9) . . . . ?
C12 C8 C7 N3 143.8(10) . . . . ?
C11 C8 C7 N3 -97.1(8) . . . . ?
N2 C8 C7 C9 168.1(12) . . . . ?
C12 C8 C7 C9 -56.5(18) . . . . ?
C11 C8 C7 C9 62.6(15) . . . . ?
N2 C8 C7 C10 -94.9(7) . . . . ?
C12 C8 C7 C10 40.5(12) . . . . ?
C11 C8 C7 C10 159.6(8) . . . . ?
O1 N3 C7 C8 177.0(6) . . . . ?
C6 N3 C7 C8 -9.1(9) . . . . ?
O1 N3 C7 C9 13.4(14) . . . . ?
C6 N3 C7 C9 -172.8(9) . . . . ?
O1 N3 C7 C10 -77.8(9) . . . . ?
C6 N3 C7 C10 96.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.98
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         3.656
_refine_diff_density_min         -1.959
_refine_diff_density_rms         0.257
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1496066'
_audit_update_record             
;
2016-07-26 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H22 Br Cu F30 La N3 O13'
_chemical_formula_sum            'C37 H22 Br Cu F30 La N3 O13'
_chemical_formula_weight         1568.94

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_HALL  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.835(3)
_cell_length_b                   19.359(4)
_cell_length_c                   18.279(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.87(3)
_cell_angle_gamma                90.00
_cell_volume                     5155.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    14666
_cell_measurement_theta_min      1.5470
_cell_measurement_theta_max      27.8864

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3040
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            53078
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.94
_reflns_number_total             12368
_reflns_number_gt                9852
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12368
_refine_ls_number_parameters     785
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.683158(15) 0.286547(11) 0.542443(12) 0.01298(8) Uani 1 1 d D . .
Br1 Br 0.92334(3) 0.08962(2) 0.45963(2) 0.02680(12) Uani 1 1 d . . .
Cu1 Cu 1.03702(3) 0.26446(3) 0.23972(3) 0.02125(13) Uani 1 1 d . . .
F20 F 0.88521(19) 0.47398(14) 0.23282(14) 0.0315(6) Uani 1 1 d . . .
F19 F 0.83227(18) 0.42550(14) 0.12796(16) 0.0337(6) Uani 1 1 d . . .
F1 F 0.6826(2) 0.04966(14) 0.43116(17) 0.0394(7) Uani 1 1 d . . .
F8 F 0.48318(19) 0.40942(14) 0.72208(16) 0.0351(7) Uani 1 1 d . . .
F7 F 0.6159(2) 0.38052(13) 0.78296(14) 0.0322(6) Uani 1 1 d . . .
F5 F 0.3419(2) 0.26013(19) 0.52961(17) 0.0460(8) Uani 1 1 d . . .
F6 F 0.3392(2) 0.27482(17) 0.41307(18) 0.0466(8) Uani 1 1 d . . .
F10 F 0.5755(2) 0.57518(14) 0.50768(18) 0.0418(7) Uani 1 1 d . . .
F18 F 0.8719(3) 0.38032(15) 0.35916(16) 0.0482(9) Uani 1 1 d . . .
F21 F 0.92893(19) 0.50908(13) 0.13366(16) 0.0353(7) Uani 1 1 d . . .
F13 F 0.8300(2) 0.44682(17) 0.73486(16) 0.0450(8) Uani 1 1 d . . .
F14 F 0.8947(3) 0.51724(14) 0.67052(16) 0.0485(9) Uani 1 1 d . . .
F9 F 0.5865(2) 0.48672(13) 0.75416(14) 0.0329(6) Uani 1 1 d . . .
F15 F 0.9661(2) 0.42710(17) 0.71882(18) 0.0493(8) Uani 1 1 d . . .
F4 F 0.3082(2) 0.17538(17) 0.45402(19) 0.0480(8) Uani 1 1 d . . .
F12 F 0.7205(2) 0.56175(17) 0.5237(2) 0.0611(11) Uani 1 1 d . . .
F11 F 0.6329(3) 0.52166(15) 0.42628(17) 0.0613(11) Uani 1 1 d . . .
F16 F 0.8234(3) 0.47788(19) 0.3865(2) 0.0725(13) Uani 1 1 d . . .
F17 F 0.9612(3) 0.4477(2) 0.42874(19) 0.0749(14) Uani 1 1 d . . .
F22 F 1.2388(3) 0.4515(2) 0.1417(3) 0.0978(18) Uani 1 1 d . . .
F23 F 1.2986(2) 0.3946(2) 0.2356(3) 0.0796(13) Uani 1 1 d . . .
F24 F 1.2705(3) 0.3426(2) 0.1325(3) 0.0816(14) Uani 1 1 d . . .
F28 F 1.31567(18) 0.16224(14) 0.28171(18) 0.0399(7) Uani 1 1 d . . .
F26 F 0.9923(2) 0.20908(15) -0.02292(16) 0.0390(7) Uani 1 1 d . . .
F29 F 1.2742(2) 0.06955(15) 0.21935(18) 0.0465(8) Uani 1 1 d . . .
F30 F 1.2320(2) 0.08742(14) 0.32311(17) 0.0387(7) Uani 1 1 d . . .
F27 F 1.1191(3) 0.1540(3) -0.0094(2) 0.0900(17) Uani 1 1 d . . .
F25 F 1.1179(3) 0.2637(3) 0.0058(2) 0.0774(13) Uani 1 1 d . . .
O2 O 0.6968(2) 0.28875(14) 0.16227(15) 0.0179(6) Uani 1 1 d . . .
O6 O 0.6419(2) 0.40842(14) 0.50527(16) 0.0201(6) Uani 1 1 d . . .
O9 O 0.8318(2) 0.21783(14) 0.55976(18) 0.0205(6) Uani 1 1 d D . .
O8 O 0.7942(2) 0.34237(14) 0.46968(15) 0.0203(6) Uani 1 1 d . . .
O1 O 0.6460(2) 0.25960(14) 0.40184(15) 0.0181(6) Uani 1 1 d . . .
O3 O 0.65249(19) 0.16129(14) 0.50800(15) 0.0186(6) Uani 1 1 d . . .
O4 O 0.5159(2) 0.26199(14) 0.50901(16) 0.0200(6) Uani 1 1 d . . .
O13 O 1.1167(2) 0.18508(15) 0.26570(17) 0.0252(7) Uani 1 1 d . . .
O10 O 0.9631(2) 0.34685(15) 0.21653(18) 0.0265(7) Uani 1 1 d . . .
O7 O 0.80214(19) 0.35573(14) 0.62633(15) 0.0191(6) Uani 1 1 d . . .
O12 O 1.0100(2) 0.22904(16) 0.12235(18) 0.0269(7) Uani 1 1 d . . .
O5 O 0.6106(2) 0.34687(14) 0.63915(16) 0.0204(6) Uani 1 1 d . . .
O11 O 1.1449(2) 0.31371(16) 0.2194(2) 0.0308(7) Uani 1 1 d . . .
N1 N 0.6377(2) 0.28009(15) 0.33445(18) 0.0141(7) Uani 1 1 d . . .
N2 N 0.6625(2) 0.29455(16) 0.22169(18) 0.0145(7) Uani 1 1 d . . .
N3 N 0.9389(2) 0.22452(17) 0.2901(2) 0.0190(7) Uani 1 1 d . . .
C10 C 0.5206(3) 0.3688(2) 0.3447(2) 0.0225(9) Uani 1 1 d . . .
H10A H 0.4710 0.3950 0.3166 0.034 Uiso 1 1 calc R . .
H10B H 0.5707 0.3991 0.3638 0.034 Uiso 1 1 calc R . .
H10C H 0.5001 0.3462 0.3855 0.034 Uiso 1 1 calc R . .
C2 C 0.7840(3) 0.2297(2) 0.3086(2) 0.0160(8) Uani 1 1 d . . .
C22 C 0.5730(3) 0.4222(2) 0.7295(2) 0.0229(9) Uani 1 1 d . . .
C20 C 0.6042(3) 0.4095(2) 0.6550(2) 0.0209(9) Uani 1 1 d . . .
C4 C 0.5874(3) 0.3457(2) 0.2269(2) 0.0160(8) Uani 1 1 d . . .
C26 C 0.5834(3) 0.1274(2) 0.4771(2) 0.0211(9) Uani 1 1 d . . .
C25 C 0.4917(3) 0.1482(2) 0.4610(2) 0.0216(9) Uani 1 1 d . . .
H25 H 0.4475 0.1181 0.4362 0.026 Uiso 1 1 calc R . .
C28 C 0.9078(3) 0.4531(2) 0.1698(2) 0.0225(9) Uani 1 1 d . . .
C6 C 0.8032(3) 0.1823(2) 0.3665(2) 0.0178(8) Uani 1 1 d . . .
H6 H 0.7586 0.1686 0.3930 0.021 Uiso 1 1 calc R . .
C5 C 0.5519(3) 0.3154(2) 0.2952(2) 0.0149(8) Uani 1 1 d . . .
C7 C 0.8917(3) 0.1561(2) 0.3829(2) 0.0182(8) Uani 1 1 d . . .
C19 C 0.6342(3) 0.4625(2) 0.5405(2) 0.0193(8) Uani 1 1 d . . .
C24 C 0.4654(3) 0.2131(2) 0.4813(2) 0.0206(9) Uani 1 1 d . . .
C35 C 1.1613(3) 0.1578(2) 0.2217(3) 0.0251(9) Uani 1 1 d . . .
C14 C 0.8431(3) 0.3946(2) 0.4815(2) 0.0200(8) Uani 1 1 d . . .
C8 C 0.9585(3) 0.1776(2) 0.3454(2) 0.0196(8) Uani 1 1 d . . .
H8 H 1.0176 0.1597 0.3581 0.024 Uiso 1 1 calc R . .
C3 C 0.6956(3) 0.26540(19) 0.2882(2) 0.0139(7) Uani 1 1 d . . .
C29 C 1.0694(3) 0.4146(2) 0.1654(3) 0.0238(9) Uani 1 1 d . . .
H29 H 1.0765 0.4545 0.1386 0.029 Uiso 1 1 calc R . .
C21 C 0.6192(3) 0.4678(2) 0.6137(2) 0.0236(9) Uani 1 1 d . . .
H21 H 0.6192 0.5112 0.6354 0.028 Uiso 1 1 calc R . .
C1 C 0.8536(3) 0.2487(2) 0.2714(2) 0.0182(8) Uani 1 1 d . . .
H1 H 0.8402 0.2796 0.2318 0.022 Uiso 1 1 calc R . .
C27 C 0.9858(3) 0.4002(2) 0.1844(2) 0.0215(9) Uani 1 1 d . . .
C33 C 1.1470(3) 0.1609(2) 0.1441(3) 0.0282(10) Uani 1 1 d . . .
H33 H 1.1876 0.1376 0.1197 0.034 Uiso 1 1 calc R . .
C11 C 0.5171(3) 0.3477(2) 0.1554(2) 0.0268(10) Uani 1 1 d . . .
H11A H 0.4958 0.3017 0.1423 0.040 Uiso 1 1 calc R . .
H11B H 0.5446 0.3665 0.1163 0.040 Uiso 1 1 calc R . .
H11C H 0.4663 0.3761 0.1622 0.040 Uiso 1 1 calc R . .
C46 C 0.6068(3) 0.0525(2) 0.4604(3) 0.0287(10) Uani 1 1 d . . .
C13 C 0.8759(3) 0.4250(2) 0.4137(3) 0.0277(10) Uani 1 1 d . . .
C12 C 0.6359(3) 0.4155(2) 0.2417(3) 0.0261(10) Uani 1 1 d . . .
H12B H 0.6709 0.4246 0.2036 0.039 Uiso 1 1 calc R . .
H12A H 0.6762 0.4145 0.2894 0.039 Uiso 1 1 calc R . .
H12C H 0.5911 0.4513 0.2414 0.039 Uiso 1 1 calc R . .
C15 C 0.8703(3) 0.4306(2) 0.5484(2) 0.0227(9) Uani 1 1 d . . .
H15 H 0.9049 0.4706 0.5485 0.027 Uiso 1 1 calc R . .
C9 C 0.4800(3) 0.2587(2) 0.2738(2) 0.0214(9) Uani 1 1 d . . .
H9C H 0.4236 0.2790 0.2485 0.032 Uiso 1 1 calc R . .
H9D H 0.4698 0.2356 0.3180 0.032 Uiso 1 1 calc R . .
H9E H 0.5016 0.2260 0.2415 0.032 Uiso 1 1 calc R . .
C23 C 0.3629(3) 0.2304(3) 0.4691(3) 0.0287(10) Uani 1 1 d . . .
C17 C 0.8845(3) 0.4507(2) 0.6846(2) 0.0234(9) Uani 1 1 d . . .
C16 C 0.8472(3) 0.4082(2) 0.6153(2) 0.0213(9) Uani 1 1 d . . .
C30 C 1.1431(3) 0.3702(2) 0.1858(3) 0.0265(10) Uani 1 1 d . . .
C18 C 0.6407(3) 0.5307(2) 0.4989(3) 0.0271(10) Uani 1 1 d . . .
C32 C 1.0745(3) 0.1974(2) 0.1013(3) 0.0277(10) Uani 1 1 d . . .
C31 C 1.2376(4) 0.3912(3) 0.1703(4) 0.0511(16) Uani 1 1 d . . .
C36 C 1.2468(3) 0.1178(2) 0.2615(3) 0.0280(10) Uani 1 1 d . . .
C34 C 1.0758(4) 0.2046(3) 0.0176(3) 0.0396(13) Uani 1 1 d . . .
F2 F 0.5409(2) 0.02099(16) 0.41154(19) 0.0519(9) Uani 1 1 d . . .
F3 F 0.6216(3) 0.01514(14) 0.52255(17) 0.0493(9) Uani 1 1 d . . .
H9B H 0.836(3) 0.1743(11) 0.564(4) 0.074 Uiso 1 1 d D . .
H9A H 0.885(2) 0.235(2) 0.557(4) 0.074 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O4 2.486(3) . ?
La1 O7 2.498(3) . ?
La1 O6 2.499(3) . ?
La1 O5 2.523(3) . ?
La1 O3 2.525(3) . ?
La1 O8 2.545(3) . ?
La1 O9 2.544(3) . ?
La1 O1 2.578(3) . ?
La1 O2 2.607(3) 4_566 ?
Br1 C7 1.897(4) . ?
Cu1 O10 1.936(3) . ?
Cu1 O13 1.942(3) . ?
Cu1 O11 1.958(3) . ?
Cu1 N3 2.017(3) . ?
Cu1 O12 2.216(3) . ?
F20 C28 1.322(5) . ?
F19 C28 1.343(5) . ?
F1 C46 1.334(5) . ?
F8 C22 1.337(5) . ?
F7 C22 1.332(5) . ?
F5 C23 1.334(5) . ?
F6 C23 1.332(6) . ?
F10 C18 1.327(5) . ?
F18 C13 1.313(5) . ?
F21 C28 1.336(5) . ?
F13 C17 1.335(5) . ?
F14 C17 1.328(5) . ?
F9 C22 1.330(5) . ?
F15 C17 1.335(5) . ?
F4 C23 1.337(5) . ?
F12 C18 1.330(6) . ?
F11 C18 1.322(5) . ?
F16 C13 1.324(6) . ?
F17 C13 1.319(5) . ?
F22 C31 1.281(6) . ?
F23 C31 1.357(8) . ?
F24 C31 1.315(7) . ?
F28 C36 1.334(5) . ?
F26 C34 1.321(6) . ?
F29 C36 1.322(5) . ?
F30 C36 1.324(6) . ?
F27 C34 1.318(6) . ?
F25 C34 1.339(7) . ?
O2 N2 1.288(4) . ?
O2 La1 2.607(3) 4_565 ?
O6 C19 1.245(5) . ?
O9 H9B 0.847(19) . ?
O9 H9A 0.86(2) . ?
O8 C14 1.239(5) . ?
O1 N1 1.278(4) . ?
O3 C26 1.258(5) . ?
O4 C24 1.254(5) . ?
O13 C35 1.251(5) . ?
O10 C27 1.265(5) . ?
O7 C16 1.252(5) . ?
O12 C32 1.256(5) . ?
O5 C20 1.255(5) . ?
O11 C30 1.252(5) . ?
N1 C3 1.343(5) . ?
N1 C5 1.502(5) . ?
N2 C3 1.347(5) . ?
N2 C4 1.507(5) . ?
N3 C1 1.332(5) . ?
N3 C8 1.350(5) . ?
C10 C5 1.505(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C2 C6 1.389(5) . ?
C2 C1 1.390(5) . ?
C2 C3 1.467(5) . ?
C22 C20 1.538(6) . ?
C20 C21 1.398(6) . ?
C4 C11 1.512(6) . ?
C4 C12 1.531(6) . ?
C4 C5 1.558(5) . ?
C26 C25 1.395(6) . ?
C26 C46 1.534(6) . ?
C25 C24 1.386(6) . ?
C25 H25 0.9300 . ?
C28 C27 1.531(6) . ?
C6 C7 1.386(6) . ?
C6 H6 0.9300 . ?
C5 C9 1.528(5) . ?
C7 C8 1.372(6) . ?
C19 C21 1.402(6) . ?
C19 C18 1.536(6) . ?
C24 C23 1.533(6) . ?
C35 C33 1.397(7) . ?
C35 C36 1.546(6) . ?
C14 C15 1.399(6) . ?
C14 C13 1.533(6) . ?
C8 H8 0.9300 . ?
C29 C30 1.385(6) . ?
C29 C27 1.378(6) . ?
C29 H29 0.9300 . ?
C21 H21 0.9300 . ?
C1 H1 0.9300 . ?
C33 C32 1.396(6) . ?
C33 H33 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C46 F3 1.330(5) . ?
C46 F2 1.340(5) . ?
C12 H12B 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12C 0.9600 . ?
C15 C16 1.400(6) . ?
C15 H15 0.9300 . ?
C9 H9C 0.9600 . ?
C9 H9D 0.9600 . ?
C9 H9E 0.9600 . ?
C17 C16 1.523(6) . ?
C30 C31 1.537(7) . ?
C32 C34 1.541(7) . ?

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
O4 La1 O7 144.12(9) . . ?
O4 La1 O6 86.09(9) . . ?
O7 La1 O6 76.65(9) . . ?
O4 La1 O5 73.91(9) . . ?
O7 La1 O5 70.57(9) . . ?
O6 La1 O5 68.81(9) . . ?
O4 La1 O3 68.32(9) . . ?
O7 La1 O3 137.83(9) . . ?
O6 La1 O3 144.64(9) . . ?
O5 La1 O3 122.59(9) . . ?
O4 La1 O8 131.83(9) . . ?
O7 La1 O8 68.96(9) . . ?
O6 La1 O8 66.83(9) . . ?
O5 La1 O8 124.99(9) . . ?
O3 La1 O8 112.42(9) . . ?
O4 La1 O9 137.06(9) . . ?
O7 La1 O9 73.04(9) . . ?
O6 La1 O9 133.60(9) . . ?
O5 La1 O9 129.01(10) . . ?
O3 La1 O9 68.90(9) . . ?
O8 La1 O9 69.86(9) . . ?
O4 La1 O1 72.58(9) . . ?
O7 La1 O1 135.55(9) . . ?
O6 La1 O1 85.68(9) . . ?
O5 La1 O1 138.84(9) . . ?
O3 La1 O1 64.06(9) . . ?
O8 La1 O1 66.58(9) . . ?
O9 La1 O1 92.03(10) . . ?
O4 La1 O2 90.87(9) . 4_566 ?
O7 La1 O2 81.39(9) . 4_566 ?
O6 La1 O2 137.09(9) . 4_566 ?
O5 La1 O2 69.26(9) . 4_566 ?
O3 La1 O2 69.77(9) . 4_566 ?
O8 La1 O2 136.17(9) . 4_566 ?
O9 La1 O2 71.04(9) . 4_566 ?
O1 La1 O2 133.83(9) . 4_566 ?
O10 Cu1 O13 176.82(13) . . ?
O10 Cu1 O11 90.38(13) . . ?
O13 Cu1 O11 87.15(13) . . ?
O10 Cu1 N3 89.34(13) . . ?
O13 Cu1 N3 92.47(13) . . ?
O11 Cu1 N3 163.59(15) . . ?
O10 Cu1 O12 92.96(13) . . ?
O13 Cu1 O12 88.98(12) . . ?
O11 Cu1 O12 88.40(13) . . ?
N3 Cu1 O12 108.00(13) . . ?
N2 O2 La1 141.0(2) . 4_565 ?
C19 O6 La1 134.0(3) . . ?
La1 O9 H9B 125(3) . . ?
La1 O9 H9A 125(3) . . ?
H9B O9 H9A 110(4) . . ?
C14 O8 La1 132.1(3) . . ?
N1 O1 La1 149.5(2) . . ?
C26 O3 La1 134.9(3) . . ?
C24 O4 La1 137.4(3) . . ?
C35 O13 Cu1 123.3(3) . . ?
C27 O10 Cu1 125.8(3) . . ?
C16 O7 La1 132.3(3) . . ?
C32 O12 Cu1 116.0(3) . . ?
C20 O5 La1 132.1(3) . . ?
C30 O11 Cu1 125.1(3) . . ?
O1 N1 C3 125.7(3) . . ?
O1 N1 C5 121.4(3) . . ?
C3 N1 C5 112.3(3) . . ?
O2 N2 C3 126.2(3) . . ?
O2 N2 C4 121.7(3) . . ?
C3 N2 C4 111.5(3) . . ?
C1 N3 C8 119.3(4) . . ?
C1 N3 Cu1 118.7(3) . . ?
C8 N3 Cu1 121.9(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C2 C1 118.9(4) . . ?
C6 C2 C3 123.4(4) . . ?
C1 C2 C3 117.6(4) . . ?
F9 C22 F7 107.4(4) . . ?
F9 C22 F8 106.9(3) . . ?
F7 C22 F8 107.0(4) . . ?
F9 C22 C20 113.5(4) . . ?
F7 C22 C20 111.8(3) . . ?
F8 C22 C20 109.9(3) . . ?
O5 C20 C21 128.9(4) . . ?
O5 C20 C22 114.0(4) . . ?
C21 C20 C22 117.1(4) . . ?
N2 C4 C11 111.0(3) . . ?
N2 C4 C12 105.3(3) . . ?
C11 C4 C12 110.8(4) . . ?
N2 C4 C5 99.7(3) . . ?
C11 C4 C5 114.8(3) . . ?
C12 C4 C5 114.3(3) . . ?
O3 C26 C25 128.5(4) . . ?
O3 C26 C46 112.7(4) . . ?
C25 C26 C46 118.7(4) . . ?
C24 C25 C26 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
F20 C28 F21 107.8(3) . . ?
F20 C28 F19 107.3(4) . . ?
F21 C28 F19 106.8(4) . . ?
F20 C28 C27 111.1(4) . . ?
F21 C28 C27 112.8(4) . . ?
F19 C28 C27 110.8(3) . . ?
C2 C6 C7 117.2(4) . . ?
C2 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
N1 C5 C10 110.8(3) . . ?
N1 C5 C9 106.5(3) . . ?
C10 C5 C9 111.5(3) . . ?
N1 C5 C4 99.8(3) . . ?
C10 C5 C4 114.3(3) . . ?
C9 C5 C4 113.0(3) . . ?
C8 C7 C6 121.7(4) . . ?
C8 C7 Br1 118.2(3) . . ?
C6 C7 Br1 120.0(3) . . ?
O6 C19 C21 127.0(4) . . ?
O6 C19 C18 116.5(4) . . ?
C21 C19 C18 116.5(4) . . ?
O4 C24 C25 128.0(4) . . ?
O4 C24 C23 113.2(4) . . ?
C25 C24 C23 118.8(4) . . ?
O13 C35 C33 129.6(4) . . ?
O13 C35 C36 113.3(4) . . ?
C33 C35 C36 117.0(4) . . ?
O8 C14 C15 128.4(4) . . ?
O8 C14 C13 115.9(4) . . ?
C15 C14 C13 115.6(4) . . ?
N3 C8 C7 120.3(4) . . ?
N3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
N2 C3 N1 108.2(3) . . ?
N2 C3 C2 125.6(3) . . ?
N1 C3 C2 125.9(3) . . ?
C30 C29 C27 120.5(4) . . ?
C30 C29 H29 119.7 . . ?
C27 C29 H29 119.7 . . ?
C20 C21 C19 121.8(4) . . ?
C20 C21 H21 119.1 . . ?
C19 C21 H21 119.1 . . ?
N3 C1 C2 122.6(4) . . ?
N3 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
O10 C27 C29 127.8(4) . . ?
O10 C27 C28 111.6(4) . . ?
C29 C27 C28 120.5(4) . . ?
C35 C33 C32 123.0(4) . . ?
C35 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F3 C46 F1 107.6(4) . . ?
F3 C46 F2 107.7(4) . . ?
F1 C46 F2 106.2(4) . . ?
F3 C46 C26 110.5(3) . . ?
F1 C46 C26 111.0(3) . . ?
F2 C46 C26 113.5(4) . . ?
F18 C13 F16 106.6(4) . . ?
F18 C13 F17 106.4(4) . . ?
F16 C13 F17 107.1(4) . . ?
F18 C13 C14 112.7(3) . . ?
F16 C13 C14 110.3(4) . . ?
F17 C13 C14 113.4(4) . . ?
C4 C12 H12B 109.5 . . ?
C4 C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
C16 C15 C14 122.1(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C5 C9 H9C 109.5 . . ?
C5 C9 H9D 109.5 . . ?
H9C C9 H9D 109.5 . . ?
C5 C9 H9E 109.5 . . ?
H9C C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
F6 C23 F5 106.9(4) . . ?
F6 C23 F4 107.1(4) . . ?
F5 C23 F4 106.7(4) . . ?
F6 C23 C24 111.4(4) . . ?
F5 C23 C24 110.7(4) . . ?
F4 C23 C24 113.8(4) . . ?
F14 C17 F13 107.1(4) . . ?
F14 C17 F15 107.2(4) . . ?
F13 C17 F15 105.7(4) . . ?
F14 C17 C16 113.6(4) . . ?
F13 C17 C16 111.7(4) . . ?
F15 C17 C16 111.1(4) . . ?
O7 C16 C15 128.1(4) . . ?
O7 C16 C17 115.2(4) . . ?
C15 C16 C17 116.6(4) . . ?
O11 C30 C29 128.2(4) . . ?
O11 C30 C31 112.6(4) . . ?
C29 C30 C31 119.2(4) . . ?
F11 C18 F10 106.3(4) . . ?
F11 C18 F12 107.8(4) . . ?
F10 C18 F12 106.8(4) . . ?
F11 C18 C19 112.4(4) . . ?
F10 C18 C19 112.5(4) . . ?
F12 C18 C19 110.7(4) . . ?
O12 C32 C33 128.8(5) . . ?
O12 C32 C34 114.4(4) . . ?
C33 C32 C34 116.7(4) . . ?
F22 C31 F24 113.7(6) . . ?
F22 C31 F23 104.9(5) . . ?
F24 C31 F23 104.2(5) . . ?
F22 C31 C30 113.5(5) . . ?
F24 C31 C30 110.5(5) . . ?
F23 C31 C30 109.3(5) . . ?
F30 C36 F29 107.5(4) . . ?
F30 C36 F28 107.0(4) . . ?
F29 C36 F28 108.3(4) . . ?
F30 C36 C35 111.7(4) . . ?
F29 C36 C35 113.2(4) . . ?
F28 C36 C35 108.9(4) . . ?
F27 C34 F26 108.1(5) . . ?
F27 C34 F25 107.4(5) . . ?
F26 C34 F25 105.8(5) . . ?
F27 C34 C32 113.7(5) . . ?
F26 C34 C32 112.1(4) . . ?
F25 C34 C32 109.3(4) . . ?

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 La1 O6 C19 102.1(4) . . . . ?
O7 La1 O6 C19 -46.2(4) . . . . ?
O5 La1 O6 C19 27.8(4) . . . . ?
O3 La1 O6 C19 144.7(3) . . . . ?
O8 La1 O6 C19 -118.8(4) . . . . ?
O9 La1 O6 C19 -96.4(4) . . . . ?
O1 La1 O6 C19 174.9(4) . . . . ?
O2 La1 O6 C19 15.0(4) 4_566 . . . ?
O4 La1 O8 C14 119.9(4) . . . . ?
O7 La1 O8 C14 -25.2(3) . . . . ?
O6 La1 O8 C14 58.8(4) . . . . ?
O5 La1 O8 C14 20.0(4) . . . . ?
O3 La1 O8 C14 -159.7(3) . . . . ?
O9 La1 O8 C14 -104.2(4) . . . . ?
O1 La1 O8 C14 154.3(4) . . . . ?
O2 La1 O8 C14 -76.0(4) 4_566 . . . ?
O4 La1 O1 N1 110.6(5) . . . . ?
O7 La1 O1 N1 -42.6(5) . . . . ?
O6 La1 O1 N1 23.3(5) . . . . ?
O5 La1 O1 N1 73.7(5) . . . . ?
O3 La1 O1 N1 -175.6(5) . . . . ?
O8 La1 O1 N1 -43.3(5) . . . . ?
O9 La1 O1 N1 -110.3(5) . . . . ?
O2 La1 O1 N1 -175.7(4) 4_566 . . . ?
O4 La1 O3 C26 13.3(3) . . . . ?
O7 La1 O3 C26 162.6(3) . . . . ?
O6 La1 O3 C26 -33.3(4) . . . . ?
O5 La1 O3 C26 65.9(4) . . . . ?
O8 La1 O3 C26 -114.4(3) . . . . ?
O9 La1 O3 C26 -170.5(4) . . . . ?
O1 La1 O3 C26 -67.2(3) . . . . ?
O2 La1 O3 C26 112.7(4) 4_566 . . . ?
O7 La1 O4 C24 -153.8(4) . . . . ?
O6 La1 O4 C24 145.5(4) . . . . ?
O5 La1 O4 C24 -145.4(4) . . . . ?
O3 La1 O4 C24 -9.6(4) . . . . ?
O8 La1 O4 C24 91.7(4) . . . . ?
O9 La1 O4 C24 -14.8(4) . . . . ?
O1 La1 O4 C24 58.8(4) . . . . ?
O2 La1 O4 C24 -77.4(4) 4_566 . . . ?
O10 Cu1 O13 C35 -97(2) . . . . ?
O11 Cu1 O13 C35 -58.2(3) . . . . ?
N3 Cu1 O13 C35 138.2(3) . . . . ?
O12 Cu1 O13 C35 30.2(3) . . . . ?
O13 Cu1 O10 C27 53(3) . . . . ?
O11 Cu1 O10 C27 13.6(4) . . . . ?
N3 Cu1 O10 C27 177.2(4) . . . . ?
O12 Cu1 O10 C27 -74.8(4) . . . . ?
O4 La1 O7 C16 -104.5(4) . . . . ?
O6 La1 O7 C16 -41.0(3) . . . . ?
O5 La1 O7 C16 -113.0(4) . . . . ?
O3 La1 O7 C16 129.6(3) . . . . ?
O8 La1 O7 C16 29.0(3) . . . . ?
O9 La1 O7 C16 103.4(4) . . . . ?
O1 La1 O7 C16 28.3(4) . . . . ?
O2 La1 O7 C16 176.1(4) 4_566 . . . ?
O10 Cu1 O12 C32 146.1(3) . . . . ?
O13 Cu1 O12 C32 -31.4(3) . . . . ?
O11 Cu1 O12 C32 55.8(3) . . . . ?
N3 Cu1 O12 C32 -123.7(3) . . . . ?
O4 La1 O5 C20 -116.0(4) . . . . ?
O7 La1 O5 C20 58.9(4) . . . . ?
O6 La1 O5 C20 -23.9(4) . . . . ?
O3 La1 O5 C20 -166.1(3) . . . . ?
O8 La1 O5 C20 14.2(4) . . . . ?
O9 La1 O5 C20 105.7(4) . . . . ?
O1 La1 O5 C20 -79.4(4) . . . . ?
O2 La1 O5 C20 146.8(4) 4_566 . . . ?
O10 Cu1 O11 C30 -15.1(4) . . . . ?
O13 Cu1 O11 C30 166.9(4) . . . . ?
N3 Cu1 O11 C30 -104.0(6) . . . . ?
O12 Cu1 O11 C30 77.9(4) . . . . ?
La1 O1 N1 C3 107.7(5) . . . . ?
La1 O1 N1 C5 -81.8(6) . . . . ?
La1 O2 N2 C3 92.6(5) 4_565 . . . ?
La1 O2 N2 C4 -97.8(4) 4_565 . . . ?
O10 Cu1 N3 C1 22.3(3) . . . . ?
O13 Cu1 N3 C1 -160.3(3) . . . . ?
O11 Cu1 N3 C1 111.4(5) . . . . ?
O12 Cu1 N3 C1 -70.6(3) . . . . ?
O10 Cu1 N3 C8 -153.2(3) . . . . ?
O13 Cu1 N3 C8 24.2(3) . . . . ?
O11 Cu1 N3 C8 -64.1(6) . . . . ?
O12 Cu1 N3 C8 113.9(3) . . . . ?
La1 O5 C20 C21 14.8(7) . . . . ?
La1 O5 C20 C22 -167.0(3) . . . . ?
F9 C22 C20 O5 165.4(4) . . . . ?
F7 C22 C20 O5 43.8(5) . . . . ?
F8 C22 C20 O5 -74.9(5) . . . . ?
F9 C22 C20 C21 -16.1(6) . . . . ?
F7 C22 C20 C21 -137.8(4) . . . . ?
F8 C22 C20 C21 103.5(4) . . . . ?
O2 N2 C4 C11 41.2(5) . . . . ?
C3 N2 C4 C11 -147.8(3) . . . . ?
O2 N2 C4 C12 -78.8(4) . . . . ?
C3 N2 C4 C12 92.3(4) . . . . ?
O2 N2 C4 C5 162.6(3) . . . . ?
C3 N2 C4 C5 -26.3(4) . . . . ?
La1 O3 C26 C25 -11.5(6) . . . . ?
La1 O3 C26 C46 172.2(2) . . . . ?
O3 C26 C25 C24 -2.2(7) . . . . ?
C46 C26 C25 C24 173.9(4) . . . . ?
C1 C2 C6 C7 -0.6(6) . . . . ?
C3 C2 C6 C7 -175.6(4) . . . . ?
O1 N1 C5 C10 44.7(5) . . . . ?
C3 N1 C5 C10 -143.6(3) . . . . ?
O1 N1 C5 C9 -76.7(4) . . . . ?
C3 N1 C5 C9 95.0(4) . . . . ?
O1 N1 C5 C4 165.6(3) . . . . ?
C3 N1 C5 C4 -22.7(4) . . . . ?
N2 C4 C5 N1 26.9(3) . . . . ?
C11 C4 C5 N1 145.5(3) . . . . ?
C12 C4 C5 N1 -84.9(4) . . . . ?
N2 C4 C5 C10 145.1(3) . . . . ?
C11 C4 C5 C10 -96.2(4) . . . . ?
C12 C4 C5 C10 33.4(5) . . . . ?
N2 C4 C5 C9 -85.8(4) . . . . ?
C11 C4 C5 C9 32.8(5) . . . . ?
C12 C4 C5 C9 162.4(3) . . . . ?
C2 C6 C7 C8 1.9(6) . . . . ?
C2 C6 C7 Br1 -178.7(3) . . . . ?
La1 O6 C19 C21 -21.7(7) . . . . ?
La1 O6 C19 C18 159.1(3) . . . . ?
La1 O4 C24 C25 3.3(7) . . . . ?
La1 O4 C24 C23 -176.2(3) . . . . ?
C26 C25 C24 O4 6.6(7) . . . . ?
C26 C25 C24 C23 -174.0(4) . . . . ?
Cu1 O13 C35 C33 -21.0(6) . . . . ?
Cu1 O13 C35 C36 156.0(3) . . . . ?
La1 O8 C14 C15 17.7(7) . . . . ?
La1 O8 C14 C13 -160.4(3) . . . . ?
C1 N3 C8 C7 -1.3(6) . . . . ?
Cu1 N3 C8 C7 174.1(3) . . . . ?
C6 C7 C8 N3 -1.0(6) . . . . ?
Br1 C7 C8 N3 179.6(3) . . . . ?
O2 N2 C3 N1 -176.2(3) . . . . ?
C4 N2 C3 N1 13.2(4) . . . . ?
O2 N2 C3 C2 9.3(6) . . . . ?
C4 N2 C3 C2 -161.2(4) . . . . ?
O1 N1 C3 N2 178.3(3) . . . . ?
C5 N1 C3 N2 7.1(4) . . . . ?
O1 N1 C3 C2 -7.2(6) . . . . ?
C5 N1 C3 C2 -178.5(4) . . . . ?
C6 C2 C3 N2 -158.5(4) . . . . ?
C1 C2 C3 N2 26.4(6) . . . . ?
C6 C2 C3 N1 28.0(6) . . . . ?
C1 C2 C3 N1 -147.1(4) . . . . ?
O5 C20 C21 C19 7.9(7) . . . . ?
C22 C20 C21 C19 -170.2(4) . . . . ?
O6 C19 C21 C20 -4.8(7) . . . . ?
C18 C19 C21 C20 174.4(4) . . . . ?
C8 N3 C1 C2 2.7(6) . . . . ?
Cu1 N3 C1 C2 -172.9(3) . . . . ?
C6 C2 C1 N3 -1.7(6) . . . . ?
C3 C2 C1 N3 173.6(4) . . . . ?
Cu1 O10 C27 C29 -6.8(7) . . . . ?
Cu1 O10 C27 C28 175.7(3) . . . . ?
C30 C29 C27 O10 -4.5(7) . . . . ?
C30 C29 C27 C28 172.9(4) . . . . ?
F20 C28 C27 O10 60.9(5) . . . . ?
F21 C28 C27 O10 -177.9(4) . . . . ?
F19 C28 C27 O10 -58.2(5) . . . . ?
F20 C28 C27 C29 -116.8(4) . . . . ?
F21 C28 C27 C29 4.3(6) . . . . ?
F19 C28 C27 C29 124.0(4) . . . . ?
O13 C35 C33 C32 -0.6(8) . . . . ?
C36 C35 C33 C32 -177.6(4) . . . . ?
O3 C26 C46 F3 74.9(5) . . . . ?
C25 C26 C46 F3 -101.8(5) . . . . ?
O3 C26 C46 F1 -44.4(5) . . . . ?
C25 C26 C46 F1 138.9(4) . . . . ?
O3 C26 C46 F2 -164.0(4) . . . . ?
C25 C26 C46 F2 19.3(5) . . . . ?
O8 C14 C13 F18 -20.1(6) . . . . ?
C15 C14 C13 F18 161.6(4) . . . . ?
O8 C14 C13 F16 98.9(5) . . . . ?
C15 C14 C13 F16 -79.5(5) . . . . ?
O8 C14 C13 F17 -141.0(4) . . . . ?
C15 C14 C13 F17 40.7(6) . . . . ?
O8 C14 C15 C16 3.2(7) . . . . ?
C13 C14 C15 C16 -178.6(4) . . . . ?
O4 C24 C23 F6 71.7(5) . . . . ?
C25 C24 C23 F6 -107.8(5) . . . . ?
O4 C24 C23 F5 -47.1(5) . . . . ?
C25 C24 C23 F5 133.4(4) . . . . ?
O4 C24 C23 F4 -167.2(4) . . . . ?
C25 C24 C23 F4 13.3(6) . . . . ?
La1 O7 C16 C15 -25.7(6) . . . . ?
La1 O7 C16 C17 157.1(3) . . . . ?
C14 C15 C16 O7 0.6(7) . . . . ?
C14 C15 C16 C17 177.7(4) . . . . ?
F14 C17 C16 O7 -151.9(4) . . . . ?
F13 C17 C16 O7 -30.6(5) . . . . ?
F15 C17 C16 O7 87.2(5) . . . . ?
F14 C17 C16 C15 30.6(6) . . . . ?
F13 C17 C16 C15 151.9(4) . . . . ?
F15 C17 C16 C15 -90.3(5) . . . . ?
Cu1 O11 C30 C29 10.0(7) . . . . ?
Cu1 O11 C30 C31 -173.0(4) . . . . ?
C27 C29 C30 O11 2.6(8) . . . . ?
C27 C29 C30 C31 -174.3(5) . . . . ?
O6 C19 C18 F11 14.4(6) . . . . ?
C21 C19 C18 F11 -165.0(4) . . . . ?
O6 C19 C18 F10 134.3(4) . . . . ?
C21 C19 C18 F10 -45.1(6) . . . . ?
O6 C19 C18 F12 -106.3(5) . . . . ?
C21 C19 C18 F12 74.3(5) . . . . ?
Cu1 O12 C32 C33 24.1(6) . . . . ?
Cu1 O12 C32 C34 -151.4(3) . . . . ?
C35 C33 C32 O12 -4.0(8) . . . . ?
C35 C33 C32 C34 171.5(4) . . . . ?
O11 C30 C31 F22 -174.4(6) . . . . ?
C29 C30 C31 F22 2.9(8) . . . . ?
O11 C30 C31 F24 56.4(7) . . . . ?
C29 C30 C31 F24 -126.2(5) . . . . ?
O11 C30 C31 F23 -57.7(6) . . . . ?
C29 C30 C31 F23 119.6(5) . . . . ?
O13 C35 C36 F30 35.1(5) . . . . ?
C33 C35 C36 F30 -147.4(4) . . . . ?
O13 C35 C36 F29 156.7(4) . . . . ?
C33 C35 C36 F29 -25.9(6) . . . . ?
O13 C35 C36 F28 -82.8(5) . . . . ?
C33 C35 C36 F28 94.6(5) . . . . ?
O12 C32 C34 F27 -156.5(5) . . . . ?
C33 C32 C34 F27 27.4(7) . . . . ?
O12 C32 C34 F26 -33.5(6) . . . . ?
C33 C32 C34 F26 150.4(4) . . . . ?
O12 C32 C34 F25 83.5(5) . . . . ?
C33 C32 C34 F25 -92.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.94
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.484
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.143
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1496067'
_audit_update_record             
;
2016-07-26 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H22 Br Cu F30 N3 O13 Pr'
_chemical_formula_sum            'C37 H22 Br Cu F30 N3 O13 Pr'
_chemical_formula_weight         1570.94

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_hall_group_name_H-M    '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.802(2)
_cell_length_b                   19.305(2)
_cell_length_c                   18.193(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.899(4)
_cell_angle_gamma                90.00
_cell_volume                     5104.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    15508
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       elongate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3048
_exptl_absorpt_coefficient_mu    2.315
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            59310
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.63
_reflns_number_total             11901
_reflns_number_gt                9706
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11687
_refine_ls_number_parameters     780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr -0.816200(8) 0.212867(6) -0.457089(7) 0.01152(4) Uani 1 1 d . . .
Br2 Br -0.575959(19) 0.090453(14) -0.038739(15) 0.02437(7) Uani 1 1 d . . .
Cu1 Cu -0.46252(2) 0.264830(16) -0.260196(18) 0.01886(7) Uani 1 1 d . . .
F26 F -0.50773(12) 0.20792(9) -0.52374(10) 0.0360(4) Uani 1 1 d . . .
F30 F -0.18298(10) 0.16250(9) -0.21728(11) 0.0367(4) Uani 1 1 d . . .
F29 F -0.26700(11) 0.08780(9) -0.17505(10) 0.0358(4) Uani 1 1 d . . .
F28 F -0.22440(12) 0.06957(9) -0.27960(11) 0.0430(5) Uani 1 1 d . . .
F18 F -0.67127(14) 0.05471(10) -0.26386(10) 0.0421(5) Uani 1 1 d . . .
F4 F -0.92487(13) -0.07394(9) -0.49296(11) 0.0402(4) Uani 1 1 d . . .
F6 F -0.86659(17) -0.02019(10) -0.57451(11) 0.0551(6) Uani 1 1 d . . .
F5 F -0.77951(13) -0.06106(10) -0.47623(14) 0.0580(6) Uani 1 1 d . . .
F25 F -0.38157(16) 0.26375(15) -0.49466(13) 0.0690(7) Uani 1 1 d . . .
F15 F -0.53818(15) 0.05387(13) -0.57075(12) 0.0622(7) Uani 1 1 d . . .
F27 F -0.37893(17) 0.15417(15) -0.50972(12) 0.0790(9) Uani 1 1 d . . .
F17 F -0.60799(15) -0.01688(9) -0.32850(10) 0.0455(5) Uani 1 1 d . . .
F16 F -0.53482(13) 0.07339(10) -0.28007(11) 0.0467(5) Uani 1 1 d . . .
F23 F -0.20107(14) 0.39581(14) -0.26587(16) 0.0750(8) Uani 1 1 d . . .
F19 F -0.66861(10) 0.42536(8) -0.37206(10) 0.0295(4) Uani 1 1 d . . .
F8 F -1.15526(12) 0.23594(11) -0.46926(11) 0.0416(5) Uani 1 1 d . . .
F24 F -0.22891(15) 0.34155(14) -0.36856(16) 0.0728(8) Uani 1 1 d . . .
F22 F -0.26175(16) 0.45115(15) -0.3613(2) 0.1023(12) Uani 1 1 d . . .
F2 F -1.01693(11) 0.09162(9) -0.27849(10) 0.0329(4) Uani 1 1 d . . .
F20 F -0.61463(11) 0.47519(8) -0.26747(9) 0.0280(4) Uani 1 1 d . . .
F7 F -1.15858(12) 0.22135(10) -0.58627(11) 0.0425(5) Uani 1 1 d . . .
F12 F -0.81590(12) 0.44938(9) -0.56689(11) 0.0376(4) Uani 1 1 d . . .
F13 F -0.62928(15) 0.12016(9) -0.64135(10) 0.0429(5) Uani 1 1 d . . .
F1 F -0.88459(12) 0.12102(8) -0.21620(9) 0.0305(4) Uani 1 1 d . . .
F10 F -0.95842(13) 0.47685(9) -0.58787(11) 0.0456(5) Uani 1 1 d . . .
F21 F -0.57238(11) 0.50908(8) -0.36824(10) 0.0307(4) Uani 1 1 d . . .
F3 F -0.91335(12) 0.01437(8) -0.24527(9) 0.0307(4) Uani 1 1 d . . .
F9 F -1.19026(11) 0.32066(10) -0.54506(11) 0.0434(5) Uani 1 1 d . . .
F11 F -0.87936(15) 0.48271(9) -0.47628(11) 0.0463(5) Uani 1 1 d . . .
F14 F -0.67527(18) 0.02126(11) -0.61258(12) 0.0640(7) Uani 1 1 d . . .
O1 O -0.80340(12) 0.28881(9) -0.33855(9) 0.0165(4) Uani 1 1 d . . .
O13 O -0.38269(12) 0.18544(9) -0.23336(11) 0.0229(4) Uani 1 1 d . . .
O9 O -0.66916(12) 0.28084(9) -0.43945(10) 0.0193(4) Uani 1 1 d . . .
H9A H -0.6295 0.2584 -0.4581 0.029 Uiso 1 1 d R . .
H9B H -0.6792 0.3197 -0.4614 0.029 Uiso 1 1 d R . .
O4 O -0.85734(11) 0.09301(9) -0.49476(10) 0.0180(4) Uani 1 1 d . . .
O10 O -0.53656(12) 0.34739(9) -0.28357(11) 0.0235(4) Uani 1 1 d . . .
O7 O -0.70628(11) 0.15828(9) -0.52995(9) 0.0174(4) Uani 1 1 d . . .
O6 O -0.84569(11) 0.33662(9) -0.49147(9) 0.0173(4) Uani 1 1 d . . .
O2 O -0.85403(11) 0.26040(9) -0.09757(9) 0.0164(3) Uani 1 1 d . . .
O5 O -0.98073(11) 0.23545(9) -0.48950(10) 0.0178(4) Uani 1 1 d . . .
O8 O -0.69955(11) 0.14508(9) -0.37359(9) 0.0170(4) Uani 1 1 d . . .
O12 O -0.48962(12) 0.22851(10) -0.37764(11) 0.0247(4) Uani 1 1 d . . .
O11 O -0.35467(12) 0.31400(10) -0.28160(12) 0.0293(5) Uani 1 1 d . . .
O3 O -0.88807(12) 0.15444(9) -0.36051(10) 0.0192(4) Uani 1 1 d . . .
N1 N -0.83793(13) 0.29505(10) -0.27898(11) 0.0130(4) Uani 1 1 d . . .
N2 N -0.86204(13) 0.28168(10) -0.16521(11) 0.0128(4) Uani 1 1 d . . .
N3 N -0.56041(14) 0.22493(10) -0.21000(12) 0.0160(4) Uani 1 1 d . . .
C7 C -0.91258(16) 0.34684(12) -0.27362(13) 0.0153(5) Uani 1 1 d . . .
C9 C -0.98313(18) 0.34912(15) -0.34542(14) 0.0247(6) Uani 1 1 d . . .
H9C H -0.9558 0.3687 -0.3845 0.037 Uiso 1 1 calc R . .
H9D H -1.0344 0.3771 -0.3382 0.037 Uiso 1 1 calc R . .
H9E H -1.0040 0.3030 -0.3591 0.037 Uiso 1 1 calc R . .
C10 C -0.86367(19) 0.41651(13) -0.25880(17) 0.0250(6) Uani 1 1 d . . .
H10A H -0.8228 0.4152 -0.2111 0.037 Uiso 1 1 calc R . .
H10B H -0.9084 0.4525 -0.2586 0.037 Uiso 1 1 calc R . .
H10C H -0.8291 0.4257 -0.2974 0.037 Uiso 1 1 calc R . .
C27 C -0.61679(19) 0.05015(13) -0.31437(15) 0.0230(6) Uani 1 1 d . . .
C35 C -0.35228(18) 0.16064(14) -0.35516(17) 0.0261(6) Uani 1 1 d . . .
H35 H -0.3116 0.1371 -0.3794 0.031 Uiso 1 1 calc R . .
C36 C -0.33789(16) 0.15763(13) -0.27777(16) 0.0217(6) Uani 1 1 d . . .
C34 C -0.42486(18) 0.19716(14) -0.39877(16) 0.0249(6) Uani 1 1 d . . .
C37 C -0.25247(18) 0.11821(14) -0.23720(17) 0.0260(6) Uani 1 1 d . . .
C17 C -0.85942(19) -0.02954(14) -0.50116(16) 0.0258(6) Uani 1 1 d . . .
C33 C -0.4232(2) 0.20451(19) -0.48228(19) 0.0375(8) Uani 1 1 d . . .
C32 C -0.2627(2) 0.39136(18) -0.3316(2) 0.0485(10) Uani 1 1 d . . .
C13 C -0.92672(18) 0.07901(13) -0.27055(15) 0.0209(5) Uani 1 1 d . . .
C19 C -1.03236(17) 0.28393(13) -0.51831(14) 0.0188(5) Uani 1 1 d . . .
C21 C -0.91462(18) 0.37028(13) -0.52253(13) 0.0173(5) Uani 1 1 d . . .
C8 C -0.94829(16) 0.31689(12) -0.20525(13) 0.0142(5) Uani 1 1 d . . .
C20 C -1.00658(17) 0.34920(14) -0.53872(14) 0.0204(5) Uani 1 1 d . . .
H20 H -1.0511 0.3794 -0.5635 0.024 Uiso 1 1 calc R . .
C3 C -0.60781(17) 0.15667(12) -0.11607(14) 0.0167(5) Uani 1 1 d . . .
C30 C -0.43119(17) 0.41521(13) -0.33597(15) 0.0207(5) Uani 1 1 d . . .
H30 H -0.4245 0.4548 -0.3636 0.025 Uiso 1 1 calc R . .
C2 C -0.69657(16) 0.18297(12) -0.13251(14) 0.0158(5) Uani 1 1 d . . .
H2 H -0.7411 0.1697 -0.1055 0.019 Uiso 1 1 calc R . .
C12 C -0.98031(18) 0.37014(13) -0.15539(14) 0.0202(5) Uani 1 1 d . . .
H12A H -1.0004 0.3473 -0.1144 0.030 Uiso 1 1 calc R . .
H12B H -1.0304 0.3961 -0.1836 0.030 Uiso 1 1 calc R . .
H12C H -0.9305 0.4010 -0.1363 0.030 Uiso 1 1 calc R . .
C6 C -0.80441(15) 0.26626(12) -0.21201(13) 0.0125(4) Uani 1 1 d . . .
C29 C -0.51491(17) 0.40100(13) -0.31604(14) 0.0176(5) Uani 1 1 d . . .
C16 C -0.86527(17) 0.03893(13) -0.45972(15) 0.0198(5) Uani 1 1 d . . .
C14 C -0.89442(17) 0.09160(13) -0.34471(15) 0.0192(5) Uani 1 1 d . . .
C5 C -0.64620(16) 0.24910(12) -0.22885(14) 0.0160(5) Uani 1 1 d . . .
H5 H -0.6598 0.2799 -0.2688 0.019 Uiso 1 1 calc R . .
C28 C -0.59260(17) 0.45370(13) -0.33112(14) 0.0189(5) Uani 1 1 d . . .
C4 C -0.54084(16) 0.17815(12) -0.15422(14) 0.0167(5) Uani 1 1 d . . .
H4 H -0.4816 0.1602 -0.1414 0.020 Uiso 1 1 calc R . .
C24 C -0.65765(17) 0.10587(13) -0.51804(15) 0.0199(5) Uani 1 1 d . . .
C22 C -0.8921(2) 0.44557(14) -0.53911(17) 0.0272(6) Uani 1 1 d . . .
C1 C -0.71614(16) 0.23028(12) -0.19142(13) 0.0141(5) Uani 1 1 d . . .
C18 C -1.13533(18) 0.26599(15) -0.52980(16) 0.0260(6) Uani 1 1 d . . .
C25 C -0.63061(17) 0.06962(14) -0.45067(15) 0.0215(5) Uani 1 1 d . . .
H25 H -0.5963 0.0292 -0.4504 0.026 Uiso 1 1 calc R . .
C15 C -0.88036(18) 0.03339(14) -0.38648(15) 0.0225(5) Uani 1 1 d . . .
H15 H -0.8811 -0.0103 -0.3650 0.027 Uiso 1 1 calc R . .
C26 C -0.65381(17) 0.09250(13) -0.38431(14) 0.0196(5) Uani 1 1 d . . .
C23 C -0.62429(19) 0.07541(14) -0.58615(16) 0.0248(6) Uani 1 1 d . . .
C11 C -1.02002(17) 0.26007(14) -0.22635(15) 0.0198(5) Uani 1 1 d . . .
H11A H -1.0000 0.2286 -0.2609 0.030 Uiso 1 1 calc R . .
H11B H -1.0776 0.2805 -0.2493 0.030 Uiso 1 1 calc R . .
H11C H -1.0277 0.2354 -0.1821 0.030 Uiso 1 1 calc R . .
C31 C -0.35671(18) 0.37055(14) -0.31483(17) 0.0256(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O5 2.4343(17) . ?
Pr1 O8 2.4514(16) . ?
Pr1 O4 2.4570(17) . ?
Pr1 O6 2.4872(17) . ?
Pr1 O3 2.4896(16) . ?
Pr1 O9 2.5095(17) . ?
Pr1 O7 2.5160(17) . ?
Pr1 O2 2.5634(17) 4_565 ?
Pr1 O1 2.5849(17) . ?
Br2 C3 1.893(2) . ?
Cu1 O10 1.9354(18) . ?
Cu1 O13 1.9404(18) . ?
Cu1 O11 1.9586(19) . ?
Cu1 N3 2.007(2) . ?
Cu1 O12 2.212(2) . ?
F26 C33 1.335(3) . ?
F30 C37 1.334(3) . ?
F29 C37 1.327(3) . ?
F28 C37 1.331(3) . ?
F18 C27 1.335(3) . ?
F4 C17 1.323(3) . ?
F6 C17 1.331(3) . ?
F5 C17 1.331(3) . ?
F25 C33 1.338(4) . ?
F15 C23 1.319(3) . ?
F27 C33 1.322(4) . ?
F17 C27 1.330(3) . ?
F16 C27 1.333(3) . ?
F23 C32 1.362(5) . ?
F19 C28 1.343(3) . ?
F8 C18 1.326(3) . ?
F24 C32 1.324(4) . ?
F22 C32 1.276(4) . ?
F2 C13 1.338(3) . ?
F20 C28 1.328(3) . ?
F7 C18 1.335(3) . ?
F12 C22 1.322(3) . ?
F13 C23 1.316(3) . ?
F1 C13 1.338(3) . ?
F10 C22 1.337(3) . ?
F21 C28 1.329(3) . ?
F3 C13 1.332(3) . ?
F9 C18 1.329(3) . ?
F11 C22 1.332(3) . ?
F14 C23 1.325(3) . ?
O1 N1 1.288(2) . ?
O13 C36 1.258(3) . ?
O9 H9A 0.8503 . ?
O9 H9B 0.8502 . ?
O4 C16 1.240(3) . ?
O10 C29 1.263(3) . ?
O7 C24 1.237(3) . ?
O6 C21 1.251(3) . ?
O2 N2 1.281(3) . ?
O2 Pr1 2.5634(17) 4_566 ?
O5 C19 1.258(3) . ?
O8 C26 1.256(3) . ?
O12 C34 1.254(3) . ?
O11 C31 1.246(3) . ?
O3 C14 1.254(3) . ?
N1 C6 1.346(3) . ?
N1 C7 1.507(3) . ?
N2 C6 1.348(3) . ?
N2 C8 1.507(3) . ?
N3 C5 1.335(3) . ?
N3 C4 1.348(3) . ?
C7 C9 1.511(3) . ?
C7 C10 1.527(3) . ?
C7 C8 1.552(3) . ?
C9 H9C 0.9600 . ?
C9 H9D 0.9600 . ?
C9 H9E 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C27 C26 1.524(3) . ?
C35 C36 1.385(4) . ?
C35 C34 1.399(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.539(4) . ?
C34 C33 1.531(4) . ?
C17 C16 1.532(4) . ?
C32 C31 1.534(4) . ?
C13 C14 1.534(4) . ?
C19 C20 1.387(4) . ?
C19 C18 1.538(4) . ?
C21 C20 1.398(4) . ?
C21 C22 1.534(4) . ?
C8 C12 1.506(3) . ?
C8 C11 1.524(3) . ?
C20 H20 0.9300 . ?
C3 C4 1.377(3) . ?
C3 C2 1.387(3) . ?
C30 C29 1.383(3) . ?
C30 C31 1.395(4) . ?
C30 H30 0.9300 . ?
C2 C1 1.396(3) . ?
C2 H2 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C6 C1 1.465(3) . ?
C29 C28 1.521(3) . ?
C16 C15 1.396(4) . ?
C14 C15 1.394(4) . ?
C5 C1 1.391(3) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C24 C25 1.402(4) . ?
C24 C23 1.535(4) . ?
C25 C26 1.388(4) . ?
C25 H25 0.9300 . ?
C15 H15 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

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
O5 Pr1 O8 143.22(6) . . ?
O5 Pr1 O4 85.25(6) . . ?
O8 Pr1 O4 77.21(6) . . ?
O5 Pr1 O6 69.34(6) . . ?
O8 Pr1 O6 137.57(6) . . ?
O4 Pr1 O6 144.29(6) . . ?
O5 Pr1 O3 73.18(6) . . ?
O8 Pr1 O3 70.47(6) . . ?
O4 Pr1 O3 69.74(6) . . ?
O6 Pr1 O3 122.32(5) . . ?
O5 Pr1 O9 137.82(6) . . ?
O8 Pr1 O9 73.00(6) . . ?
O4 Pr1 O9 133.74(6) . . ?
O6 Pr1 O9 68.69(6) . . ?
O3 Pr1 O9 128.51(6) . . ?
O5 Pr1 O7 131.64(6) . . ?
O8 Pr1 O7 69.70(5) . . ?
O4 Pr1 O7 67.01(6) . . ?
O6 Pr1 O7 111.72(5) . . ?
O3 Pr1 O7 125.96(6) . . ?
O9 Pr1 O7 69.81(6) . . ?
O5 Pr1 O2 72.69(5) . 4_565 ?
O8 Pr1 O2 136.12(5) . 4_565 ?
O4 Pr1 O2 85.16(6) . 4_565 ?
O6 Pr1 O2 63.96(5) . 4_565 ?
O3 Pr1 O2 138.85(6) . 4_565 ?
O9 Pr1 O2 92.46(6) . 4_565 ?
O7 Pr1 O2 66.43(5) . 4_565 ?
O5 Pr1 O1 90.72(6) . . ?
O8 Pr1 O1 81.60(5) . . ?
O4 Pr1 O1 137.91(6) . . ?
O6 Pr1 O1 69.31(5) . . ?
O3 Pr1 O1 69.01(6) . . ?
O9 Pr1 O1 70.84(6) . . ?
O7 Pr1 O1 136.42(5) . . ?
O2 Pr1 O1 133.27(5) 4_565 . ?
O10 Cu1 O13 176.63(8) . . ?
O10 Cu1 O11 90.36(8) . . ?
O13 Cu1 O11 87.27(8) . . ?
O10 Cu1 N3 89.34(8) . . ?
O13 Cu1 N3 92.29(8) . . ?
O11 Cu1 N3 164.21(9) . . ?
O10 Cu1 O12 93.27(8) . . ?
O13 Cu1 O12 89.04(7) . . ?
O11 Cu1 O12 88.13(8) . . ?
N3 Cu1 O12 107.65(8) . . ?
N1 O1 Pr1 140.97(13) . . ?
C36 O13 Cu1 123.04(18) . . ?
Pr1 O9 H9A 109.2 . . ?
Pr1 O9 H9B 109.3 . . ?
H9A O9 H9B 109.5 . . ?
C16 O4 Pr1 133.78(16) . . ?
C29 O10 Cu1 126.47(16) . . ?
C24 O7 Pr1 131.55(16) . . ?
C21 O6 Pr1 134.58(16) . . ?
N2 O2 Pr1 148.88(14) . 4_566 ?
C19 O5 Pr1 137.31(16) . . ?
C26 O8 Pr1 132.27(16) . . ?
C34 O12 Cu1 116.07(17) . . ?
C31 O11 Cu1 125.13(17) . . ?
C14 O3 Pr1 131.33(16) . . ?
O1 N1 C6 125.87(19) . . ?
O1 N1 C7 121.93(18) . . ?
C6 N1 C7 111.40(18) . . ?
O2 N2 C6 125.5(2) . . ?
O2 N2 C8 121.66(18) . . ?
C6 N2 C8 111.95(19) . . ?
C5 N3 C4 119.1(2) . . ?
C5 N3 Cu1 118.84(17) . . ?
C4 N3 Cu1 121.92(16) . . ?
N1 C7 C9 111.03(19) . . ?
N1 C7 C10 105.48(19) . . ?
C9 C7 C10 110.7(2) . . ?
N1 C7 C8 99.77(18) . . ?
C9 C7 C8 114.8(2) . . ?
C10 C7 C8 114.1(2) . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9D 109.5 . . ?
H9C C9 H9D 109.5 . . ?
C7 C9 H9E 109.5 . . ?
H9C C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F17 C27 F16 107.7(2) . . ?
F17 C27 F18 106.9(2) . . ?
F16 C27 F18 105.7(2) . . ?
F17 C27 C26 113.2(2) . . ?
F16 C27 C26 111.2(2) . . ?
F18 C27 C26 111.8(2) . . ?
C36 C35 C34 123.5(2) . . ?
C36 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
O13 C36 C35 129.5(2) . . ?
O13 C36 C37 112.8(2) . . ?
C35 C36 C37 117.6(2) . . ?
O12 C34 C35 128.2(3) . . ?
O12 C34 C33 114.6(3) . . ?
C35 C34 C33 117.0(2) . . ?
F29 C37 F28 107.5(2) . . ?
F29 C37 F30 107.0(2) . . ?
F28 C37 F30 107.5(2) . . ?
F29 C37 C36 112.1(2) . . ?
F28 C37 C36 112.9(2) . . ?
F30 C37 C36 109.6(2) . . ?
F4 C17 F5 106.7(2) . . ?
F4 C17 F6 106.2(2) . . ?
F5 C17 F6 107.5(2) . . ?
F4 C17 C16 113.1(2) . . ?
F5 C17 C16 110.9(2) . . ?
F6 C17 C16 112.0(2) . . ?
F27 C33 F26 107.6(3) . . ?
F27 C33 F25 106.7(3) . . ?
F26 C33 F25 106.0(3) . . ?
F27 C33 C34 114.1(3) . . ?
F26 C33 C34 112.1(2) . . ?
F25 C33 C34 109.9(3) . . ?
F22 C32 F24 114.0(4) . . ?
F22 C32 F23 104.8(3) . . ?
F24 C32 F23 103.7(3) . . ?
F22 C32 C31 113.8(3) . . ?
F24 C32 C31 110.8(3) . . ?
F23 C32 C31 108.9(3) . . ?
F3 C13 F2 106.7(2) . . ?
F3 C13 F1 107.1(2) . . ?
F2 C13 F1 106.6(2) . . ?
F3 C13 C14 113.7(2) . . ?
F2 C13 C14 110.3(2) . . ?
F1 C13 C14 112.0(2) . . ?
O5 C19 C20 127.7(2) . . ?
O5 C19 C18 113.4(2) . . ?
C20 C19 C18 118.9(2) . . ?
O6 C21 C20 128.5(2) . . ?
O6 C21 C22 113.1(2) . . ?
C20 C21 C22 118.3(2) . . ?
C12 C8 N2 110.56(19) . . ?
C12 C8 C11 111.1(2) . . ?
N2 C8 C11 106.46(19) . . ?
C12 C8 C7 115.0(2) . . ?
N2 C8 C7 99.76(17) . . ?
C11 C8 C7 113.1(2) . . ?
C19 C20 C21 120.9(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 Br2 118.42(18) . . ?
C2 C3 Br2 119.99(19) . . ?
C29 C30 C31 120.4(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C6 N2 108.2(2) . . ?
N1 C6 C1 125.9(2) . . ?
N2 C6 C1 125.7(2) . . ?
O10 C29 C30 127.2(2) . . ?
O10 C29 C28 112.5(2) . . ?
C30 C29 C28 120.3(2) . . ?
O4 C16 C15 127.1(2) . . ?
O4 C16 C17 117.0(2) . . ?
C15 C16 C17 115.9(2) . . ?
O3 C14 C15 129.0(2) . . ?
O3 C14 C13 113.8(2) . . ?
C15 C14 C13 117.1(2) . . ?
N3 C5 C1 122.9(2) . . ?
N3 C5 H5 118.6 . . ?
C1 C5 H5 118.6 . . ?
F20 C28 F21 107.9(2) . . ?
F20 C28 F19 107.0(2) . . ?
F21 C28 F19 107.0(2) . . ?
F20 C28 C29 110.7(2) . . ?
F21 C28 C29 113.3(2) . . ?
F19 C28 C29 110.7(2) . . ?
N3 C4 C3 120.6(2) . . ?
N3 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
O7 C24 C25 128.4(2) . . ?
O7 C24 C23 115.9(2) . . ?
C25 C24 C23 115.6(2) . . ?
F12 C22 F11 107.8(2) . . ?
F12 C22 F10 107.1(2) . . ?
F11 C22 F10 107.0(2) . . ?
F12 C22 C21 111.1(2) . . ?
F11 C22 C21 110.0(2) . . ?
F10 C22 C21 113.5(2) . . ?
C5 C1 C2 118.8(2) . . ?
C5 C1 C6 117.5(2) . . ?
C2 C1 C6 123.5(2) . . ?
F8 C18 F9 107.3(2) . . ?
F8 C18 F7 106.9(2) . . ?
F9 C18 F7 107.1(2) . . ?
F8 C18 C19 110.8(2) . . ?
F9 C18 C19 113.6(2) . . ?
F7 C18 C19 110.8(2) . . ?
C26 C25 C24 121.6(2) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C14 C15 C16 121.7(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
O8 C26 C25 128.4(2) . . ?
O8 C26 C27 115.0(2) . . ?
C25 C26 C27 116.5(2) . . ?
F13 C23 F15 106.4(2) . . ?
F13 C23 F14 107.1(2) . . ?
F15 C23 F14 106.8(2) . . ?
F13 C23 C24 112.6(2) . . ?
F15 C23 C24 113.2(2) . . ?
F14 C23 C24 110.3(2) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O11 C31 C30 128.4(2) . . ?
O11 C31 C32 112.7(2) . . ?
C30 C31 C32 118.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Pr1 O1 N1 55.1(2) . . . . ?
O8 Pr1 O1 N1 -88.8(2) . . . . ?
O4 Pr1 O1 N1 -28.7(3) . . . . ?
O6 Pr1 O1 N1 122.6(2) . . . . ?
O3 Pr1 O1 N1 -16.6(2) . . . . ?
O9 Pr1 O1 N1 -163.7(2) . . . . ?
O7 Pr1 O1 N1 -137.2(2) . . . . ?
O2 Pr1 O1 N1 121.7(2) 4_565 . . . ?
O10 Cu1 O13 C36 -103.3(14) . . . . ?
O11 Cu1 O13 C36 -58.0(2) . . . . ?
N3 Cu1 O13 C36 137.8(2) . . . . ?
O12 Cu1 O13 C36 30.13(19) . . . . ?
O5 Pr1 O4 C16 -101.6(2) . . . . ?
O8 Pr1 O4 C16 45.8(2) . . . . ?
O6 Pr1 O4 C16 -145.4(2) . . . . ?
O3 Pr1 O4 C16 -27.8(2) . . . . ?
O9 Pr1 O4 C16 96.6(2) . . . . ?
O7 Pr1 O4 C16 119.0(2) . . . . ?
O2 Pr1 O4 C16 -174.6(2) 4_565 . . . ?
O1 Pr1 O4 C16 -15.8(3) . . . . ?
O13 Cu1 O10 C29 58.5(14) . . . . ?
O11 Cu1 O10 C29 13.3(2) . . . . ?
N3 Cu1 O10 C29 177.5(2) . . . . ?
O12 Cu1 O10 C29 -74.8(2) . . . . ?
O5 Pr1 O7 C24 -118.9(2) . . . . ?
O8 Pr1 O7 C24 25.5(2) . . . . ?
O4 Pr1 O7 C24 -58.8(2) . . . . ?
O6 Pr1 O7 C24 159.9(2) . . . . ?
O3 Pr1 O7 C24 -19.3(2) . . . . ?
O9 Pr1 O7 C24 104.2(2) . . . . ?
O2 Pr1 O7 C24 -153.6(2) 4_565 . . . ?
O1 Pr1 O7 C24 77.6(2) . . . . ?
O5 Pr1 O6 C21 -13.5(2) . . . . ?
O8 Pr1 O6 C21 -162.37(19) . . . . ?
O4 Pr1 O6 C21 34.0(3) . . . . ?
O3 Pr1 O6 C21 -66.3(2) . . . . ?
O9 Pr1 O6 C21 170.7(2) . . . . ?
O7 Pr1 O6 C21 114.4(2) . . . . ?
O2 Pr1 O6 C21 66.7(2) 4_565 . . . ?
O1 Pr1 O6 C21 -112.5(2) . . . . ?
O8 Pr1 O5 C19 154.9(2) . . . . ?
O4 Pr1 O5 C19 -143.9(2) . . . . ?
O6 Pr1 O5 C19 10.5(2) . . . . ?
O3 Pr1 O5 C19 145.8(2) . . . . ?
O9 Pr1 O5 C19 16.4(3) . . . . ?
O7 Pr1 O5 C19 -90.7(2) . . . . ?
O2 Pr1 O5 C19 -57.5(2) 4_565 . . . ?
O1 Pr1 O5 C19 78.0(2) . . . . ?
O5 Pr1 O8 C26 104.7(2) . . . . ?
O4 Pr1 O8 C26 41.2(2) . . . . ?
O6 Pr1 O8 C26 -129.1(2) . . . . ?
O3 Pr1 O8 C26 113.9(2) . . . . ?
O9 Pr1 O8 C26 -103.0(2) . . . . ?
O7 Pr1 O8 C26 -28.8(2) . . . . ?
O2 Pr1 O8 C26 -27.7(2) 4_565 . . . ?
O1 Pr1 O8 C26 -175.4(2) . . . . ?
O10 Cu1 O12 C34 145.5(2) . . . . ?
O13 Cu1 O12 C34 -32.0(2) . . . . ?
O11 Cu1 O12 C34 55.3(2) . . . . ?
N3 Cu1 O12 C34 -124.2(2) . . . . ?
O10 Cu1 O11 C31 -14.2(2) . . . . ?
O13 Cu1 O11 C31 168.2(2) . . . . ?
N3 Cu1 O11 C31 -103.1(4) . . . . ?
O12 Cu1 O11 C31 79.0(2) . . . . ?
O5 Pr1 O3 C14 115.1(2) . . . . ?
O8 Pr1 O3 C14 -59.1(2) . . . . ?
O4 Pr1 O3 C14 24.0(2) . . . . ?
O6 Pr1 O3 C14 166.2(2) . . . . ?
O9 Pr1 O3 C14 -106.4(2) . . . . ?
O7 Pr1 O3 C14 -14.6(2) . . . . ?
O2 Pr1 O3 C14 80.0(2) 4_565 . . . ?
O1 Pr1 O3 C14 -147.4(2) . . . . ?
Pr1 O1 N1 C6 92.5(3) . . . . ?
Pr1 O1 N1 C7 -98.7(2) . . . . ?
Pr1 O2 N2 C6 108.3(3) 4_566 . . . ?
Pr1 O2 N2 C8 -83.1(3) 4_566 . . . ?
O10 Cu1 N3 C5 22.35(19) . . . . ?
O13 Cu1 N3 C5 -160.60(19) . . . . ?
O11 Cu1 N3 C5 111.3(3) . . . . ?
O12 Cu1 N3 C5 -70.87(19) . . . . ?
O10 Cu1 N3 C4 -152.83(19) . . . . ?
O13 Cu1 N3 C4 24.22(19) . . . . ?
O11 Cu1 N3 C4 -63.9(4) . . . . ?
O12 Cu1 N3 C4 113.95(19) . . . . ?
O1 N1 C7 C9 41.3(3) . . . . ?
C6 N1 C7 C9 -148.4(2) . . . . ?
O1 N1 C7 C10 -78.7(2) . . . . ?
C6 N1 C7 C10 91.6(2) . . . . ?
O1 N1 C7 C8 162.77(19) . . . . ?
C6 N1 C7 C8 -26.9(2) . . . . ?
Cu1 O13 C36 C35 -20.6(4) . . . . ?
Cu1 O13 C36 C37 155.93(16) . . . . ?
C34 C35 C36 O13 -0.8(5) . . . . ?
C34 C35 C36 C37 -177.2(2) . . . . ?
Cu1 O12 C34 C35 25.0(4) . . . . ?
Cu1 O12 C34 C33 -150.7(2) . . . . ?
C36 C35 C34 O12 -4.5(5) . . . . ?
C36 C35 C34 C33 171.1(3) . . . . ?
O13 C36 C37 F29 35.6(3) . . . . ?
C35 C36 C37 F29 -147.4(2) . . . . ?
O13 C36 C37 F28 157.2(2) . . . . ?
C35 C36 C37 F28 -25.8(3) . . . . ?
O13 C36 C37 F30 -83.1(3) . . . . ?
C35 C36 C37 F30 93.9(3) . . . . ?
O12 C34 C33 F27 -156.8(3) . . . . ?
C35 C34 C33 F27 26.9(4) . . . . ?
O12 C34 C33 F26 -34.3(4) . . . . ?
C35 C34 C33 F26 149.5(3) . . . . ?
O12 C34 C33 F25 83.3(3) . . . . ?
C35 C34 C33 F25 -92.9(3) . . . . ?
Pr1 O5 C19 C20 -4.8(4) . . . . ?
Pr1 O5 C19 C18 176.15(16) . . . . ?
Pr1 O6 C21 C20 11.5(4) . . . . ?
Pr1 O6 C21 C22 -172.88(16) . . . . ?
O2 N2 C8 C12 45.2(3) . . . . ?
C6 N2 C8 C12 -144.8(2) . . . . ?
O2 N2 C8 C11 -75.5(2) . . . . ?
C6 N2 C8 C11 94.5(2) . . . . ?
O2 N2 C8 C7 166.67(19) . . . . ?
C6 N2 C8 C7 -23.3(2) . . . . ?
N1 C7 C8 C12 145.8(2) . . . . ?
C9 C7 C8 C12 -95.5(3) . . . . ?
C10 C7 C8 C12 33.8(3) . . . . ?
N1 C7 C8 N2 27.5(2) . . . . ?
C9 C7 C8 N2 146.2(2) . . . . ?
C10 C7 C8 N2 -84.4(2) . . . . ?
N1 C7 C8 C11 -85.2(2) . . . . ?
C9 C7 C8 C11 33.5(3) . . . . ?
C10 C7 C8 C11 162.9(2) . . . . ?
O5 C19 C20 C21 -5.4(4) . . . . ?
C18 C19 C20 C21 173.6(2) . . . . ?
O6 C21 C20 C19 1.8(4) . . . . ?
C22 C21 C20 C19 -173.6(2) . . . . ?
C4 C3 C2 C1 2.4(4) . . . . ?
Br2 C3 C2 C1 -178.40(17) . . . . ?
O1 N1 C6 N2 -176.79(19) . . . . ?
C7 N1 C6 N2 13.4(3) . . . . ?
O1 N1 C6 C1 8.7(4) . . . . ?
C7 N1 C6 C1 -161.1(2) . . . . ?
O2 N2 C6 N1 176.9(2) . . . . ?
C8 N2 C6 N1 7.3(3) . . . . ?
O2 N2 C6 C1 -8.6(4) . . . . ?
C8 N2 C6 C1 -178.2(2) . . . . ?
Cu1 O10 C29 C30 -6.2(4) . . . . ?
Cu1 O10 C29 C28 175.29(16) . . . . ?
C31 C30 C29 O10 -5.5(4) . . . . ?
C31 C30 C29 C28 172.8(2) . . . . ?
Pr1 O4 C16 C15 21.7(4) . . . . ?
Pr1 O4 C16 C17 -159.25(17) . . . . ?
F4 C17 C16 O4 -133.8(3) . . . . ?
F5 C17 C16 O4 106.3(3) . . . . ?
F6 C17 C16 O4 -13.8(3) . . . . ?
F4 C17 C16 C15 45.3(3) . . . . ?
F5 C17 C16 C15 -74.6(3) . . . . ?
F6 C17 C16 C15 165.3(2) . . . . ?
Pr1 O3 C14 C15 -15.3(4) . . . . ?
Pr1 O3 C14 C13 167.94(15) . . . . ?
F3 C13 C14 O3 -165.3(2) . . . . ?
F2 C13 C14 O3 74.8(3) . . . . ?
F1 C13 C14 O3 -43.7(3) . . . . ?
F3 C13 C14 C15 17.5(3) . . . . ?
F2 C13 C14 C15 -102.3(3) . . . . ?
F1 C13 C14 C15 139.1(2) . . . . ?
C4 N3 C5 C1 2.7(4) . . . . ?
Cu1 N3 C5 C1 -172.66(18) . . . . ?
O10 C29 C28 F20 61.4(3) . . . . ?
C30 C29 C28 F20 -117.1(3) . . . . ?
O10 C29 C28 F21 -177.2(2) . . . . ?
C30 C29 C28 F21 4.2(3) . . . . ?
O10 C29 C28 F19 -57.1(3) . . . . ?
C30 C29 C28 F19 124.3(3) . . . . ?
C5 N3 C4 C3 -1.4(4) . . . . ?
Cu1 N3 C4 C3 173.77(18) . . . . ?
C2 C3 C4 N3 -1.1(4) . . . . ?
Br2 C3 C4 N3 179.63(18) . . . . ?
Pr1 O7 C24 C25 -17.9(4) . . . . ?
Pr1 O7 C24 C23 160.49(17) . . . . ?
O6 C21 C22 F12 43.6(3) . . . . ?
C20 C21 C22 F12 -140.3(2) . . . . ?
O6 C21 C22 F11 -75.7(3) . . . . ?
C20 C21 C22 F11 100.4(3) . . . . ?
O6 C21 C22 F10 164.4(2) . . . . ?
C20 C21 C22 F10 -19.5(3) . . . . ?
N3 C5 C1 C2 -1.3(4) . . . . ?
N3 C5 C1 C6 173.3(2) . . . . ?
C3 C2 C1 C5 -1.2(3) . . . . ?
C3 C2 C1 C6 -175.5(2) . . . . ?
N1 C6 C1 C5 27.0(3) . . . . ?
N2 C6 C1 C5 -146.6(2) . . . . ?
N1 C6 C1 C2 -158.6(2) . . . . ?
N2 C6 C1 C2 27.8(4) . . . . ?
O5 C19 C18 F8 45.6(3) . . . . ?
C20 C19 C18 F8 -133.5(3) . . . . ?
O5 C19 C18 F9 166.6(2) . . . . ?
C20 C19 C18 F9 -12.6(4) . . . . ?
O5 C19 C18 F7 -72.9(3) . . . . ?
C20 C19 C18 F7 108.0(3) . . . . ?
O7 C24 C25 C26 -3.4(4) . . . . ?
C23 C24 C25 C26 178.2(2) . . . . ?
O3 C14 C15 C16 -7.0(4) . . . . ?
C13 C14 C15 C16 169.7(2) . . . . ?
O4 C16 C15 C14 4.2(4) . . . . ?
C17 C16 C15 C14 -174.8(2) . . . . ?
Pr1 O8 C26 C25 24.9(4) . . . . ?
Pr1 O8 C26 C27 -157.34(17) . . . . ?
C24 C25 C26 O8 0.3(4) . . . . ?
C24 C25 C26 C27 -177.5(2) . . . . ?
F17 C27 C26 O8 150.5(2) . . . . ?
F16 C27 C26 O8 -88.1(3) . . . . ?
F18 C27 C26 O8 29.8(3) . . . . ?
F17 C27 C26 C25 -31.4(3) . . . . ?
F16 C27 C26 C25 90.0(3) . . . . ?
F18 C27 C26 C25 -152.2(2) . . . . ?
O7 C24 C23 F13 18.9(4) . . . . ?
C25 C24 C23 F13 -162.5(2) . . . . ?
O7 C24 C23 F15 139.6(3) . . . . ?
C25 C24 C23 F15 -41.8(3) . . . . ?
O7 C24 C23 F14 -100.8(3) . . . . ?
C25 C24 C23 F14 77.9(3) . . . . ?
Cu1 O11 C31 C30 8.4(4) . . . . ?
Cu1 O11 C31 C32 -172.9(2) . . . . ?
C29 C30 C31 O11 4.2(5) . . . . ?
C29 C30 C31 C32 -174.4(3) . . . . ?
F22 C32 C31 O11 -175.7(4) . . . . ?
F24 C32 C31 O11 54.3(4) . . . . ?
F23 C32 C31 O11 -59.2(4) . . . . ?
F22 C32 C31 C30 3.1(5) . . . . ?
F24 C32 C31 C30 -126.9(3) . . . . ?
F23 C32 C31 C30 119.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1496068'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H35 Br2 Cu F30 N6 O14 Tb'
_chemical_formula_sum            'C49 H35 Br2 Cu F30 N6 O14 Tb'
_chemical_formula_weight         1884.11

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'
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'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_HALL  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.231(6)
_cell_length_b                   10.521(2)
_cell_length_c                   23.519(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.426(3)
_cell_angle_gamma                90.00
_cell_volume                     6429(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7567
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3668
_exptl_absorpt_coefficient_mu    2.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31545
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7367
_reflns_number_gt                6608
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+55.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7335
_refine_ls_number_parameters     480
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.029
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.0000 0.98702(3) 0.2500 0.01640(11) Uani 1 2 d S . .
Cu1 Cu 0.2500 1.2500 0.5000 0.02054(17) Uani 1 2 d S . .
Br1 Br 0.09718(2) 0.87683(5) 0.48498(2) 0.03420(15) Uani 1 1 d . . .
O7 O 0.22870(13) 1.3964(3) 0.44452(15) 0.0256(7) Uani 1 1 d . . .
O2 O 0.08014(12) 0.9011(3) 0.25977(15) 0.0248(7) Uani 1 1 d . . .
N3 N 0.19596(15) 1.1351(4) 0.44911(17) 0.0224(8) Uani 1 1 d . . .
C1 C 0.16146(18) 1.0175(4) 0.3592(2) 0.0220(9) Uani 1 1 d . . .
O3 O 0.05692(14) 1.1545(3) 0.26352(17) 0.0316(8) Uani 1 1 d . . .
F6 F 0.15167(13) 1.2905(4) 0.28409(17) 0.0447(8) Uani 1 1 d . . .
F7 F 0.07352(17) 0.6185(4) 0.38869(17) 0.0566(11) Uani 1 1 d . . .
O6 O 0.31196(14) 1.1803(3) 0.45615(15) 0.0285(7) Uani 1 1 d . . .
O5 O 0.01360(13) 0.8150(3) 0.31334(16) 0.0276(7) Uani 1 1 d . . .
C4 C 0.13442(19) 0.9726(5) 0.4443(2) 0.0245(9) Uani 1 1 d . . .
F13 F 0.19902(19) 1.7213(4) 0.4327(2) 0.0640(13) Uani 1 1 d . . .
N2 N 0.12454(14) 0.9355(4) 0.25543(17) 0.0213(7) Uani 1 1 d . . .
N1 N 0.20306(17) 1.0084(4) 0.2775(2) 0.0278(9) Uani 1 1 d . . .
F15 F 0.1943(2) 1.5935(5) 0.36128(17) 0.0676(13) Uani 1 1 d . . .
F14 F 0.26635(16) 1.6278(4) 0.4256(2) 0.0541(10) Uani 1 1 d . . .
O1 O 0.24560(15) 1.0591(5) 0.30571(19) 0.0447(10) Uani 1 1 d . . .
C3 C 0.16640(18) 1.0679(4) 0.4746(2) 0.0241(9) Uani 1 1 d . . .
H3 H 0.1675 1.0860 0.5136 0.029 Uiso 1 1 calc R . .
C5 C 0.13100(17) 0.9464(4) 0.3855(2) 0.0222(9) Uani 1 1 d . . .
H5 H 0.1091 0.8835 0.3643 0.027 Uiso 1 1 calc R . .
C9 C 0.1001(2) 0.9028(6) 0.1459(2) 0.0337(11) Uani 1 1 d . . .
H9A H 0.0723 0.8466 0.1456 0.051 Uiso 1 1 calc R . .
H9B H 0.1132 0.8818 0.1134 0.051 Uiso 1 1 calc R . .
H9C H 0.0879 0.9889 0.1416 0.051 Uiso 1 1 calc R . .
C7 C 0.14258(19) 0.8887(5) 0.2043(2) 0.0257(9) Uani 1 1 d . . .
F9 F 0.00121(17) 0.6694(5) 0.4003(2) 0.0644(12) Uani 1 1 d . . .
F11 F 0.3880(2) 1.1261(5) 0.4129(3) 0.093(2) Uani 1 1 d . . .
C23 C 0.3190(2) 0.9783(5) 0.5051(3) 0.0348(12) Uani 1 1 d . . .
H23 H 0.3314 0.8964 0.5036 0.042 Uiso 1 1 calc R . .
F10 F 0.4095(2) 0.9737(6) 0.4717(2) 0.0790(17) Uani 1 1 d . . .
C6 C 0.16195(18) 0.9897(4) 0.2984(2) 0.0214(9) Uani 1 1 d . . .
C2 C 0.19351(17) 1.1117(4) 0.39230(19) 0.0216(8) Uani 1 1 d . . .
H2 H 0.2137 1.1594 0.3746 0.026 Uiso 1 1 calc R . .
F8 F 0.0087(3) 0.4995(4) 0.3512(3) 0.094(2) Uani 1 1 d U . .
C19 C 0.01085(19) 0.6985(5) 0.3041(2) 0.0313(11) Uani 1 1 d . . .
C24 C 0.2166(2) 1.6117(5) 0.4186(3) 0.0374(13) Uani 1 1 d . . .
C22 C 0.3295(2) 1.0716(5) 0.4666(2) 0.0293(10) Uani 1 1 d . . .
C25 C 0.2082(2) 1.4978(4) 0.4559(2) 0.0263(10) Uani 1 1 d . . .
C13 C 0.1059(2) 1.3400(6) 0.2779(4) 0.0515(18) Uani 1 1 d . . .
C18 C 0.0231(3) 0.6192(6) 0.3615(3) 0.0445(14) Uani 1 1 d . . .
C11 C 0.1776(3) 1.1027(6) 0.1791(3) 0.0402(13) Uani 1 1 d . . .
H11B H 0.1476 1.1395 0.1859 0.060 Uiso 1 1 calc R . .
H11A H 0.1711 1.0884 0.1371 0.060 Uiso 1 1 calc R . .
H11C H 0.2062 1.1596 0.1932 0.060 Uiso 1 1 calc R . .
C10 C 0.1566(3) 0.7488(5) 0.2192(3) 0.0386(13) Uani 1 1 d . . .
H10C H 0.1809 0.7429 0.2582 0.058 Uiso 1 1 calc R . .
H10B H 0.1716 0.7141 0.1904 0.058 Uiso 1 1 calc R . .
H10A H 0.1261 0.7019 0.2181 0.058 Uiso 1 1 calc R . .
C12 C 0.2361(2) 0.9132(7) 0.2000(3) 0.0454(15) Uani 1 1 d . . .
H12C H 0.2651 0.9698 0.2110 0.068 Uiso 1 1 calc R . .
H12A H 0.2279 0.8934 0.1583 0.068 Uiso 1 1 calc R . .
H12B H 0.2445 0.8364 0.2228 0.068 Uiso 1 1 calc R . .
C21 C 0.3693(3) 1.0298(7) 0.4352(3) 0.0458(15) Uani 1 1 d . . .
F5 F 0.0894(4) 1.3942(12) 0.2313(5) 0.206(6) Uani 1 1 d . . .
F12 F 0.3492(3) 0.9508(9) 0.3924(3) 0.132(3) Uani 1 1 d . . .
F4 F 0.1102(3) 1.4206(10) 0.3188(4) 0.151(4) Uani 1 1 d . . .
O4 O 0.00813(14) 1.0675(4) 0.34380(16) 0.0320(8) Uani 1 1 d . . .
C14 C 0.0705(3) 1.2375(8) 0.2993(5) 0.068(2) Uani 1 1 d . . .
C16A C 0.0277(3) 1.1607(8) 0.3700(4) 0.0202(16) Uani 0.50 1 d PD . .
C15 C 0.0588(4) 1.2510(8) 0.3539(5) 0.073(3) Uani 1 1 d D . .
H15 H 0.0718 1.3195 0.3788 0.088 Uiso 1 1 calc R . .
C8 C 0.1899(2) 0.9769(5) 0.2121(2) 0.0300(11) Uani 1 1 d . . .
F1 F 0.0008(2) 1.0952(5) 0.4535(2) 0.0749(14) Uani 1 1 d . . .
C17 C 0.0124(3) 1.1961(6) 0.4271(3) 0.0435(14) Uani 1 1 d . . .
F2 F -0.0174(4) 1.2834(8) 0.4280(5) 0.174(5) Uani 1 1 d . . .
F3 F 0.0560(3) 1.2306(11) 0.4576(5) 0.185(5) Uani 1 1 d . . .
C20 C 0.0000 0.6335(7) 0.2500 0.0370(17) Uani 1 2 d S . .
H20 H 0.0000 0.5451 0.2500 0.044 Uiso 1 2 calc SR . .
C16B C -0.0111(6) 1.1753(12) 0.3597(6) 0.048(3) Uani 0.50 1 d 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 O5 2.302(3) 2 ?
Tb1 O5 2.302(3) . ?
Tb1 O3 2.305(4) . ?
Tb1 O3 2.305(3) 2 ?
Tb1 O2 2.309(3) . ?
Tb1 O2 2.309(3) 2 ?
Tb1 O4 2.311(4) . ?
Tb1 O4 2.311(4) 2 ?
Cu1 O7 1.989(3) 7_576 ?
Cu1 O7 1.989(3) . ?
Cu1 N3 2.001(4) 7_576 ?
Cu1 N3 2.001(4) . ?
Cu1 O6 2.343(4) 7_576 ?
Cu1 O6 2.343(4) . ?
Br1 C4 1.882(5) . ?
O7 C25 1.269(6) . ?
O2 N2 1.295(5) . ?
N3 C2 1.340(6) . ?
N3 C3 1.340(6) . ?
C1 C5 1.392(7) . ?
C1 C2 1.394(6) . ?
C1 C6 1.462(6) . ?
O3 C14 1.192(10) . ?
F6 C13 1.317(7) . ?
F7 C18 1.330(8) . ?
O6 C22 1.235(6) . ?
O5 C19 1.243(7) . ?
C4 C3 1.378(7) . ?
C4 C5 1.386(6) . ?
F13 C24 1.327(7) . ?
N2 C6 1.330(6) . ?
N2 C7 1.511(6) . ?
N1 O1 1.267(6) . ?
N1 C6 1.366(6) . ?
N1 C8 1.506(7) . ?
F15 C24 1.317(8) . ?
F14 C24 1.327(7) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C9 C7 1.515(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 C10 1.535(7) . ?
C7 C8 1.553(7) . ?
F9 C18 1.338(9) . ?
F11 C21 1.311(8) . ?
C23 C25 1.365(7) 7_576 ?
C23 C22 1.421(7) . ?
C23 H23 0.9300 . ?
F10 C21 1.312(8) . ?
C2 H2 0.9300 . ?
F8 C18 1.320(7) . ?
C19 C20 1.396(7) . ?
C19 C18 1.536(8) . ?
C24 C25 1.540(7) . ?
C22 C21 1.548(8) . ?
C25 C23 1.365(7) 7_576 ?
C13 F5 1.197(11) . ?
C13 F4 1.261(10) . ?
C13 C14 1.623(11) . ?
C11 C8 1.521(8) . ?
C11 H11B 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10A 0.9600 . ?
C12 C8 1.528(7) . ?
C12 H12C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C21 F12 1.294(10) . ?
O4 C16A 1.196(9) . ?
O4 C16B 1.348(14) . ?
C14 C15 1.420(13) . ?
C16A C16B 1.020(17) . ?
C16A C15 1.400(8) . ?
C16A C17 1.564(10) . ?
C15 H15 0.9300 . ?
F1 C17 1.316(8) . ?
C17 F2 1.230(9) . ?
C17 F3 1.243(10) . ?
C17 C16B 1.538(16) . ?
C20 C19 1.396(7) 2 ?
C20 H20 0.9300 . ?

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
O5 Tb1 O5 76.37(18) 2 . ?
O5 Tb1 O3 131.41(13) 2 . ?
O5 Tb1 O3 122.71(13) . . ?
O5 Tb1 O3 122.71(13) 2 2 ?
O5 Tb1 O3 131.41(13) . 2 ?
O3 Tb1 O3 80.27(18) . 2 ?
O5 Tb1 O2 73.78(12) 2 . ?
O5 Tb1 O2 70.35(12) . . ?
O3 Tb1 O2 73.10(13) . . ?
O3 Tb1 O2 152.80(13) 2 . ?
O5 Tb1 O2 70.35(12) 2 2 ?
O5 Tb1 O2 73.78(12) . 2 ?
O3 Tb1 O2 152.80(13) . 2 ?
O3 Tb1 O2 73.10(13) 2 2 ?
O2 Tb1 O2 133.89(18) . 2 ?
O5 Tb1 O4 148.92(13) 2 . ?
O5 Tb1 O4 73.70(13) . . ?
O3 Tb1 O4 73.74(13) . . ?
O3 Tb1 O4 73.73(14) 2 . ?
O2 Tb1 O4 103.35(13) . . ?
O2 Tb1 O4 93.21(12) 2 . ?
O5 Tb1 O4 73.70(13) 2 2 ?
O5 Tb1 O4 148.92(13) . 2 ?
O3 Tb1 O4 73.73(14) . 2 ?
O3 Tb1 O4 73.74(13) 2 2 ?
O2 Tb1 O4 93.21(12) . 2 ?
O2 Tb1 O4 103.35(13) 2 2 ?
O4 Tb1 O4 137.03(19) . 2 ?
O7 Cu1 O7 180.00(16) 7_576 . ?
O7 Cu1 N3 93.31(15) 7_576 7_576 ?
O7 Cu1 N3 86.70(15) . 7_576 ?
O7 Cu1 N3 86.70(15) 7_576 . ?
O7 Cu1 N3 93.30(15) . . ?
N3 Cu1 N3 180.00(17) 7_576 . ?
O7 Cu1 O6 93.47(13) 7_576 7_576 ?
O7 Cu1 O6 86.53(13) . 7_576 ?
N3 Cu1 O6 92.59(14) 7_576 7_576 ?
N3 Cu1 O6 87.41(14) . 7_576 ?
O7 Cu1 O6 86.53(13) 7_576 . ?
O7 Cu1 O6 93.47(13) . . ?
N3 Cu1 O6 87.41(14) 7_576 . ?
N3 Cu1 O6 92.59(14) . . ?
O6 Cu1 O6 180.000(1) 7_576 . ?
C25 O7 Cu1 125.0(3) . . ?
N2 O2 Tb1 139.4(3) . . ?
C2 N3 C3 119.4(4) . . ?
C2 N3 Cu1 121.0(3) . . ?
C3 N3 Cu1 118.9(3) . . ?
C5 C1 C2 119.3(4) . . ?
C5 C1 C6 120.6(4) . . ?
C2 C1 C6 120.1(4) . . ?
C14 O3 Tb1 135.4(5) . . ?
C22 O6 Cu1 119.2(3) . . ?
C19 O5 Tb1 132.3(4) . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 Br1 118.7(4) . . ?
C5 C4 Br1 121.0(4) . . ?
O2 N2 C6 125.5(4) . . ?
O2 N2 C7 120.4(4) . . ?
C6 N2 C7 112.8(4) . . ?
O1 N1 C6 126.2(4) . . ?
O1 N1 C8 121.9(4) . . ?
C6 N1 C8 111.5(4) . . ?
N3 C3 C4 121.6(4) . . ?
N3 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C4 C5 C1 117.8(4) . . ?
C4 C5 H5 121.1 . . ?
C1 C5 H5 121.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C7 C9 110.4(4) . . ?
N2 C7 C10 104.4(4) . . ?
C9 C7 C10 111.8(5) . . ?
N2 C7 C8 99.6(4) . . ?
C9 C7 C8 115.5(4) . . ?
C10 C7 C8 113.9(4) . . ?
C25 C23 C22 123.7(5) 7_576 . ?
C25 C23 H23 118.2 7_576 . ?
C22 C23 H23 118.2 . . ?
N2 C6 N1 108.1(4) . . ?
N2 C6 C1 126.8(4) . . ?
N1 C6 C1 124.9(4) . . ?
N3 C2 C1 121.6(4) . . ?
N3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
O5 C19 C20 128.8(5) . . ?
O5 C19 C18 113.3(5) . . ?
C20 C19 C18 117.8(5) . . ?
F15 C24 F14 106.6(5) . . ?
F15 C24 F13 106.9(5) . . ?
F14 C24 F13 106.8(5) . . ?
F15 C24 C25 111.6(5) . . ?
F14 C24 C25 110.4(4) . . ?
F13 C24 C25 114.2(4) . . ?
O6 C22 C23 128.9(5) . . ?
O6 C22 C21 116.9(5) . . ?
C23 C22 C21 114.2(5) . . ?
O7 C25 C23 131.1(5) . 7_576 ?
O7 C25 C24 112.7(4) . . ?
C23 C25 C24 116.2(4) 7_576 . ?
F5 C13 F4 107.5(10) . . ?
F5 C13 F6 111.9(8) . . ?
F4 C13 F6 108.2(7) . . ?
F5 C13 C14 120.3(9) . . ?
F4 C13 C14 98.0(8) . . ?
F6 C13 C14 109.5(5) . . ?
F8 C18 F7 106.9(6) . . ?
F8 C18 F9 109.5(6) . . ?
F7 C18 F9 106.3(5) . . ?
F8 C18 C19 112.5(6) . . ?
F7 C18 C19 110.2(5) . . ?
F9 C18 C19 111.2(5) . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
C7 C10 H10C 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
C7 C10 H10A 109.5 . . ?
H10C C10 H10A 109.5 . . ?
H10B C10 H10A 109.5 . . ?
C8 C12 H12C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
F12 C21 F11 108.1(7) . . ?
F12 C21 F10 107.2(7) . . ?
F11 C21 F10 105.1(7) . . ?
F12 C21 C22 111.1(6) . . ?
F11 C21 C22 112.5(5) . . ?
F10 C21 C22 112.5(5) . . ?
C16A O4 C16B 46.8(7) . . ?
C16A O4 Tb1 133.9(5) . . ?
C16B O4 Tb1 129.7(7) . . ?
O3 C14 C15 127.2(8) . . ?
O3 C14 C13 110.9(8) . . ?
C15 C14 C13 121.9(7) . . ?
C16B C16A O4 74.5(9) . . ?
C16B C16A C15 120.1(11) . . ?
O4 C16A C15 128.9(8) . . ?
C16B C16A C17 69.4(9) . . ?
O4 C16A C17 116.6(6) . . ?
C15 C16A C17 114.2(7) . . ?
C16A C15 C14 119.8(8) . . ?
C16A C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N1 C8 C11 106.2(4) . . ?
N1 C8 C12 109.3(5) . . ?
C11 C8 C12 110.7(5) . . ?
N1 C8 C7 100.9(4) . . ?
C11 C8 C7 114.3(5) . . ?
C12 C8 C7 114.6(5) . . ?
F2 C17 F3 107.1(10) . . ?
F2 C17 F1 110.0(6) . . ?
F3 C17 F1 106.7(8) . . ?
F2 C17 C16B 92.8(9) . . ?
F3 C17 C16B 131.8(9) . . ?
F1 C17 C16B 106.7(7) . . ?
F2 C17 C16A 122.5(7) . . ?
F3 C17 C16A 96.4(8) . . ?
F1 C17 C16A 112.1(5) . . ?
C16B C17 C16A 38.4(6) . . ?
C19 C20 C19 121.3(7) . 2 ?
C19 C20 H20 119.3 . . ?
C19 C20 H20 119.3 2 . ?
C16A C16B O4 58.7(9) . . ?
C16A C16B C17 72.2(10) . . ?
O4 C16B C17 109.3(11) . . ?

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
O7 Cu1 O7 C25 105(100) 7_576 . . . ?
N3 Cu1 O7 C25 -67.7(4) 7_576 . . . ?
N3 Cu1 O7 C25 112.3(4) . . . . ?
O6 Cu1 O7 C25 25.1(4) 7_576 . . . ?
O6 Cu1 O7 C25 -154.9(4) . . . . ?
O5 Tb1 O2 N2 124.5(4) 2 . . . ?
O5 Tb1 O2 N2 -154.5(4) . . . . ?
O3 Tb1 O2 N2 -19.4(4) . . . . ?
O3 Tb1 O2 N2 -7.2(6) 2 . . . ?
O2 Tb1 O2 N2 164.5(4) 2 . . . ?
O4 Tb1 O2 N2 -87.5(4) . . . . ?
O4 Tb1 O2 N2 52.5(4) 2 . . . ?
O7 Cu1 N3 C2 -122.4(4) 7_576 . . . ?
O7 Cu1 N3 C2 57.6(4) . . . . ?
N3 Cu1 N3 C2 51(100) 7_576 . . . ?
O6 Cu1 N3 C2 143.9(4) 7_576 . . . ?
O6 Cu1 N3 C2 -36.1(4) . . . . ?
O7 Cu1 N3 C3 48.6(3) 7_576 . . . ?
O7 Cu1 N3 C3 -131.4(3) . . . . ?
N3 Cu1 N3 C3 -138(100) 7_576 . . . ?
O6 Cu1 N3 C3 -45.0(3) 7_576 . . . ?
O6 Cu1 N3 C3 135.0(3) . . . . ?
O5 Tb1 O3 C14 -169.2(7) 2 . . . ?
O5 Tb1 O3 C14 -68.0(7) . . . . ?
O3 Tb1 O3 C14 65.4(7) 2 . . . ?
O2 Tb1 O3 C14 -120.2(7) . . . . ?
O2 Tb1 O3 C14 53.5(8) 2 . . . ?
O4 Tb1 O3 C14 -10.4(7) . . . . ?
O4 Tb1 O3 C14 141.2(7) 2 . . . ?
O7 Cu1 O6 C22 16.0(4) 7_576 . . . ?
O7 Cu1 O6 C22 -164.0(4) . . . . ?
N3 Cu1 O6 C22 109.5(4) 7_576 . . . ?
N3 Cu1 O6 C22 -70.5(4) . . . . ?
O6 Cu1 O6 C22 -126(100) 7_576 . . . ?
O5 Tb1 O5 C19 -1.3(4) 2 . . . ?
O3 Tb1 O5 C19 -132.1(4) . . . . ?
O3 Tb1 O5 C19 120.5(4) 2 . . . ?
O2 Tb1 O5 C19 -78.7(4) . . . . ?
O2 Tb1 O5 C19 71.8(4) 2 . . . ?
O4 Tb1 O5 C19 170.2(5) . . . . ?
O4 Tb1 O5 C19 -17.2(6) 2 . . . ?
Tb1 O2 N2 C6 84.9(6) . . . . ?
Tb1 O2 N2 C7 -109.5(5) . . . . ?
C2 N3 C3 C4 1.8(7) . . . . ?
Cu1 N3 C3 C4 -169.4(4) . . . . ?
C5 C4 C3 N3 -1.9(7) . . . . ?
Br1 C4 C3 N3 176.5(3) . . . . ?
C3 C4 C5 C1 1.2(7) . . . . ?
Br1 C4 C5 C1 -177.1(3) . . . . ?
C2 C1 C5 C4 -0.5(7) . . . . ?
C6 C1 C5 C4 176.4(4) . . . . ?
O2 N2 C7 C9 46.8(6) . . . . ?
C6 N2 C7 C9 -145.9(4) . . . . ?
O2 N2 C7 C10 -73.5(5) . . . . ?
C6 N2 C7 C10 93.9(5) . . . . ?
O2 N2 C7 C8 168.6(4) . . . . ?
C6 N2 C7 C8 -24.0(5) . . . . ?
O2 N2 C6 N1 178.3(4) . . . . ?
C7 N2 C6 N1 11.7(5) . . . . ?
O2 N2 C6 C1 2.2(7) . . . . ?
C7 N2 C6 C1 -164.4(4) . . . . ?
O1 N1 C6 N2 179.3(5) . . . . ?
C8 N1 C6 N2 6.9(6) . . . . ?
O1 N1 C6 C1 -4.5(8) . . . . ?
C8 N1 C6 C1 -176.9(4) . . . . ?
C5 C1 C6 N2 25.9(7) . . . . ?
C2 C1 C6 N2 -157.2(5) . . . . ?
C5 C1 C6 N1 -149.6(5) . . . . ?
C2 C1 C6 N1 27.3(7) . . . . ?
C3 N3 C2 C1 -1.0(7) . . . . ?
Cu1 N3 C2 C1 170.0(3) . . . . ?
C5 C1 C2 N3 0.4(7) . . . . ?
C6 C1 C2 N3 -176.5(4) . . . . ?
Tb1 O5 C19 C20 2.8(8) . . . . ?
Tb1 O5 C19 C18 -179.4(4) . . . . ?
Cu1 O6 C22 C23 -2.9(8) . . . . ?
Cu1 O6 C22 C21 178.6(4) . . . . ?
C25 C23 C22 O6 -9.5(10) 7_576 . . . ?
C25 C23 C22 C21 169.1(6) 7_576 . . . ?
Cu1 O7 C25 C23 -23.8(8) . . . 7_576 ?
Cu1 O7 C25 C24 155.9(4) . . . . ?
F15 C24 C25 O7 63.4(6) . . . . ?
F14 C24 C25 O7 -54.9(6) . . . . ?
F13 C24 C25 O7 -175.2(5) . . . . ?
F15 C24 C25 C23 -116.8(6) . . . 7_576 ?
F14 C24 C25 C23 124.8(6) . . . 7_576 ?
F13 C24 C25 C23 4.6(8) . . . 7_576 ?
O5 C19 C18 F8 165.3(6) . . . . ?
C20 C19 C18 F8 -16.6(8) . . . . ?
O5 C19 C18 F7 -75.6(7) . . . . ?
C20 C19 C18 F7 102.5(5) . . . . ?
O5 C19 C18 F9 42.1(7) . . . . ?
C20 C19 C18 F9 -139.8(5) . . . . ?
O6 C22 C21 F12 -105.9(8) . . . . ?
C23 C22 C21 F12 75.4(8) . . . . ?
O6 C22 C21 F11 15.4(9) . . . . ?
C23 C22 C21 F11 -163.3(6) . . . . ?
O6 C22 C21 F10 133.9(6) . . . . ?
C23 C22 C21 F10 -44.8(8) . . . . ?
O5 Tb1 O4 C16A 158.2(6) 2 . . . ?
O5 Tb1 O4 C16A 142.1(7) . . . . ?
O3 Tb1 O4 C16A 9.9(6) . . . . ?
O3 Tb1 O4 C16A -74.5(7) 2 . . . ?
O2 Tb1 O4 C16A 77.5(7) . . . . ?
O2 Tb1 O4 C16A -145.8(7) 2 . . . ?
O4 Tb1 O4 C16A -32.3(6) 2 . . . ?
O5 Tb1 O4 C16B -137.6(8) 2 . . . ?
O5 Tb1 O4 C16B -153.7(8) . . . . ?
O3 Tb1 O4 C16B 74.1(8) . . . . ?
O3 Tb1 O4 C16B -10.3(8) 2 . . . ?
O2 Tb1 O4 C16B 141.8(8) . . . . ?
O2 Tb1 O4 C16B -81.6(8) 2 . . . ?
O4 Tb1 O4 C16B 31.9(8) 2 . . . ?
Tb1 O3 C14 C15 8.7(14) . . . . ?
Tb1 O3 C14 C13 -171.2(4) . . . . ?
F5 C13 C14 O3 57.9(11) . . . . ?
F4 C13 C14 O3 173.6(8) . . . . ?
F6 C13 C14 O3 -73.8(9) . . . . ?
F5 C13 C14 C15 -122.1(11) . . . . ?
F4 C13 C14 C15 -6.3(11) . . . . ?
F6 C13 C14 C15 106.3(9) . . . . ?
Tb1 O4 C16A C16B 108.2(10) . . . . ?
C16B O4 C16A C15 -116.4(15) . . . . ?
Tb1 O4 C16A C15 -8.2(14) . . . . ?
C16B O4 C16A C17 56.8(10) . . . . ?
Tb1 O4 C16A C17 165.0(4) . . . . ?
C16B C16A C15 C14 -93.5(14) . . . . ?
O4 C16A C15 C14 0.5(16) . . . . ?
C17 C16A C15 C14 -172.9(8) . . . . ?
O3 C14 C15 C16A -0.6(15) . . . . ?
C13 C14 C15 C16A 179.3(8) . . . . ?
O1 N1 C8 C11 -74.5(6) . . . . ?
C6 N1 C8 C11 98.3(5) . . . . ?
O1 N1 C8 C12 45.0(7) . . . . ?
C6 N1 C8 C12 -142.3(5) . . . . ?
O1 N1 C8 C7 166.0(5) . . . . ?
C6 N1 C8 C7 -21.2(5) . . . . ?
N2 C7 C8 N1 24.7(4) . . . . ?
C9 C7 C8 N1 142.8(4) . . . . ?
C10 C7 C8 N1 -85.8(5) . . . . ?
N2 C7 C8 C11 -88.8(5) . . . . ?
C9 C7 C8 C11 29.3(6) . . . . ?
C10 C7 C8 C11 160.7(4) . . . . ?
N2 C7 C8 C12 141.9(5) . . . . ?
C9 C7 C8 C12 -100.0(6) . . . . ?
C10 C7 C8 C12 31.4(6) . . . . ?
C16B C16A C17 F2 -44.9(13) . . . . ?
O4 C16A C17 F2 -104.3(11) . . . . ?
C15 C16A C17 F2 69.9(12) . . . . ?
C16B C16A C17 F3 -159.8(11) . . . . ?
O4 C16A C17 F3 140.7(9) . . . . ?
C15 C16A C17 F3 -45.1(10) . . . . ?
C16B C16A C17 F1 89.2(10) . . . . ?
O4 C16A C17 F1 29.7(10) . . . . ?
C15 C16A C17 F1 -156.1(8) . . . . ?
O4 C16A C17 C16B -59.5(10) . . . . ?
C15 C16A C17 C16B 114.7(12) . . . . ?
O5 C19 C20 C19 -1.4(4) . . . 2 ?
C18 C19 C20 C19 -179.2(5) . . . 2 ?
C15 C16A C16B O4 126.3(11) . . . . ?
C17 C16A C16B O4 -126.9(7) . . . . ?
O4 C16A C16B C17 126.9(7) . . . . ?
C15 C16A C16B C17 -106.8(10) . . . . ?
Tb1 O4 C16B C16A -117.2(9) . . . . ?
C16A O4 C16B C17 -53.8(9) . . . . ?
Tb1 O4 C16B C17 -171.0(4) . . . . ?
F2 C17 C16B C16A 143.4(10) . . . . ?
F3 C17 C16B C16A 27.4(15) . . . . ?
F1 C17 C16B C16A -104.7(9) . . . . ?
F2 C17 C16B O4 -170.2(9) . . . . ?
F3 C17 C16B O4 73.8(14) . . . . ?
F1 C17 C16B O4 -58.3(11) . . . . ?
C16A C17 C16B O4 46.4(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.189
_refine_diff_density_min         -1.783
_refine_diff_density_rms         0.148
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1496069'
_audit_update_record             
;
2016-07-26 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H22 Br Cu F30 N3 O13 Tb'
_chemical_formula_sum            'C37 H22 Br Cu F30 N3 O13 Tb'
_chemical_formula_weight         1588.96

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'
Br Br -0.2901 2.4595 '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'
Tb Tb -0.1723 4.1537 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_HALL  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.6067(18)
_cell_length_b                   14.1422(10)
_cell_length_c                   22.0961(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.795(5)
_cell_angle_gamma                90.00
_cell_volume                     5267.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    11138
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            Blue-violet
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072
_exptl_absorpt_coefficient_mu    2.661
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5025
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            36064
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9279
_reflns_number_gt                8591
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9185
_refine_ls_number_parameters     785
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.060
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.841804(11) 0.268676(12) 0.039331(8) 0.01181(11) Uani 1 1 d D . .
Br1 Br 0.51958(3) 0.02560(4) 0.11685(2) 0.02792(14) Uani 1 1 d . . .
Cu1 Cu 0.74810(3) -0.10910(4) -0.01583(2) 0.01782(14) Uani 1 1 d . . .
C35 C 0.8930(3) -0.0986(3) 0.0867(2) 0.0189(9) Uani 1 1 d . . .
O13 O 0.85231(18) -0.0624(2) 0.03527(13) 0.0197(6) Uani 1 1 d . . .
O12 O 0.73991(18) -0.1916(2) 0.05167(14) 0.0214(6) Uani 1 1 d . . .
O9 O 0.97800(19) 0.2381(2) 0.07657(15) 0.0200(7) Uani 1 1 d . . .
F2 F 0.87894(18) 0.0374(2) 0.20419(14) 0.0343(7) Uani 1 1 d . . .
O6 O 0.81609(18) 0.1469(2) 0.10281(13) 0.0199(6) Uani 1 1 d . . .
O2 O 0.73188(19) 0.2706(2) -0.05145(15) 0.0199(7) Uani 1 1 d . . .
O10 O 0.76227(18) -0.0339(2) -0.08525(13) 0.0206(6) Uani 1 1 d . . .
F28 F 1.01277(16) -0.0806(2) 0.17096(13) 0.0331(7) Uani 1 1 d . . .
N2 N 0.6571(2) 0.2928(3) -0.06521(17) 0.0194(8) Uani 1 1 d . . .
F1 F 0.76008(18) -0.0110(2) 0.16298(14) 0.0363(7) Uani 1 1 d . . .
F15 F 0.92548(18) 0.6407(2) -0.01057(15) 0.0369(7) Uani 1 1 d . . .
C37 C 0.9766(3) -0.0573(3) 0.1117(2) 0.0253(10) Uani 1 1 d . . .
F27 F 0.7168(2) -0.2375(3) 0.17012(18) 0.0462(9) Uani 1 1 d . . .
O7 O 0.73187(17) 0.3153(2) 0.07067(13) 0.0178(6) Uani 1 1 d . . .
F30 F 1.02101(17) -0.0891(3) 0.07570(15) 0.0410(8) Uani 1 1 d . . .
F11 F 1.11861(18) 0.1838(2) 0.07323(14) 0.0381(7) Uani 1 1 d . . .
F29 F 0.97534(18) 0.0360(2) 0.10763(16) 0.0404(8) Uani 1 1 d . . .
F6 F 0.58584(17) 0.3617(2) 0.09156(16) 0.0405(8) Uani 1 1 d . . .
F26 F 0.8295(2) -0.3071(3) 0.19289(15) 0.0482(9) Uani 1 1 d . . .
F4 F 0.6437(2) 0.3570(3) 0.19083(16) 0.0514(9) Uani 1 1 d . . .
O4 O 0.88772(18) 0.2947(2) -0.04993(14) 0.0199(6) Uani 1 1 d . . .
O5 O 0.8561(2) 0.4297(2) 0.02959(15) 0.0244(7) Uani 1 1 d . . .
C4 C 0.5749(3) 0.0530(3) 0.05793(19) 0.0201(9) Uani 1 1 d . . .
O11 O 0.67016(19) -0.1905(2) -0.07351(14) 0.0242(7) Uani 1 1 d . . .
O3 O 0.85374(18) 0.1241(2) -0.00913(13) 0.0185(6) Uani 1 1 d D . .
F5 F 0.6811(2) 0.4566(2) 0.13183(17) 0.0440(8) Uani 1 1 d . . .
F3 F 0.7879(2) 0.0766(2) 0.24563(13) 0.0434(8) Uani 1 1 d . . .
F25 F 0.7349(2) -0.3538(2) 0.11435(16) 0.0512(9) Uani 1 1 d . . .
F14 F 0.8035(2) 0.6254(2) -0.01410(19) 0.0499(9) Uani 1 1 d . . .
C16 C 0.7143(3) 0.2967(3) 0.1209(2) 0.0194(9) Uani 1 1 d . . .
O8 O 0.88813(19) 0.3304(2) 0.14072(14) 0.0235(7) Uani 1 1 d . . .
C19 C 1.0333(3) 0.2654(3) 0.1223(2) 0.0215(10) Uani 1 1 d . . .
O1 O 0.4644(2) 0.2611(3) -0.0675(2) 0.0422(10) Uani 1 1 d . . .
N3 N 0.5302(2) 0.2895(3) -0.0732(2) 0.0271(9) Uani 1 1 d . . .
F24 F 0.5430(3) -0.2877(4) -0.13047(18) 0.0779(16) Uani 1 1 d . . .
C6 C 0.6014(3) 0.2451(3) -0.0489(2) 0.0208(9) Uani 1 1 d . . .
N1 N 0.6692(2) 0.0029(3) 0.00539(16) 0.0186(7) Uani 1 1 d . . .
F22 F 0.5356(3) -0.2244(3) -0.21919(17) 0.0605(12) Uani 1 1 d . . .
F10 F 1.1339(2) 0.1572(3) 0.17165(17) 0.0524(9) Uani 1 1 d . . .
C14 C 0.7858(3) 0.1502(3) 0.14794(19) 0.0196(9) Uani 1 1 d . . .
C13 C 0.8032(3) 0.0629(3) 0.1911(2) 0.0238(10) Uani 1 1 d . . .
C2 C 0.6627(3) 0.0878(3) -0.0220(2) 0.0195(9) Uani 1 1 d . . .
H2 H 0.6941 0.1010 -0.0484 0.023 Uiso 1 1 calc R . .
F21 F 0.7154(3) 0.0153(3) -0.24480(14) 0.0687(13) Uani 1 1 d . . .
F12 F 1.17262(19) 0.2895(3) 0.14208(19) 0.0486(9) Uani 1 1 d . . .
C0AA C 0.7946(3) -0.2079(3) 0.1017(2) 0.0202(9) Uani 1 1 d . . .
C29 C 0.7220(3) -0.0416(3) -0.1420(2) 0.0210(9) Uani 1 1 d . . .
C21 C 0.9553(3) 0.3532(3) 0.1758(2) 0.0256(10) Uani 1 1 d . . .
F13 F 0.8959(3) 0.6006(2) 0.07280(16) 0.0554(10) Uani 1 1 d . . .
F20 F 0.7025(3) 0.1147(3) -0.17692(19) 0.0596(10) Uani 1 1 d . . .
C26 C 0.8773(3) 0.4844(3) -0.0070(2) 0.0238(10) Uani 1 1 d . . .
C25 C 0.8976(3) 0.4614(3) -0.0610(2) 0.0242(10) Uani 1 1 d . . .
H25 H 0.9105 0.5087 -0.0855 0.029 Uiso 1 1 calc R . .
C33 C 0.7687(3) -0.2784(3) 0.1452(2) 0.0282(11) Uani 1 1 d . . .
C28 C 0.7404(3) 0.0362(4) -0.1839(2) 0.0291(11) Uani 1 1 d . . .
C3 C 0.6253(2) -0.0150(3) 0.0450(2) 0.0201(9) Uani 1 1 d . . .
H3 H 0.6289 -0.0740 0.0642 0.024 Uiso 1 1 calc R . .
C15 C 0.7377(3) 0.2200(3) 0.1609(2) 0.0225(10) Uani 1 1 d . . .
H15 H 0.7209 0.2154 0.1970 0.027 Uiso 1 1 calc R . .
C18 C 1.1156(3) 0.2238(4) 0.1270(3) 0.0321(12) Uani 1 1 d . . .
C24 C 0.8987(3) 0.3662(3) -0.07887(19) 0.0199(9) Uani 1 1 d . . .
C1 C 0.6112(2) 0.1577(3) -0.01317(19) 0.0190(9) Uani 1 1 d . . .
C31 C 0.6440(3) -0.1781(3) -0.1320(2) 0.0233(9) Uani 1 1 d . . .
C34 C 0.8697(3) -0.1695(3) 0.1211(2) 0.0221(9) Uani 1 1 d . . .
H34 H 0.9056 -0.1915 0.1581 0.026 Uiso 1 1 calc R . .
C20 C 1.0284(3) 0.3265(4) 0.1700(2) 0.0282(10) Uani 1 1 d . . .
H20 H 1.0746 0.3498 0.1983 0.034 Uiso 1 1 calc R . .
C30 C 0.6638(3) -0.1072(3) -0.1686(2) 0.0263(10) Uani 1 1 d . . .
H30 H 0.6375 -0.1040 -0.2116 0.032 Uiso 1 1 calc R . .
C32 C 0.5854(4) -0.2547(4) -0.1663(3) 0.0378(13) Uani 1 1 d . . .
C17 C 0.6566(3) 0.3689(3) 0.1346(2) 0.0262(10) Uani 1 1 d . . .
C5 C 0.5656(3) 0.1400(3) 0.0281(2) 0.0213(9) Uani 1 1 d . . .
H5 H 0.5305 0.1849 0.0351 0.026 Uiso 1 1 calc R . .
C27 C 0.8756(3) 0.5890(4) 0.0108(3) 0.0324(11) Uani 1 1 d . . .
F23 F 0.6236(3) -0.3272(3) -0.1808(2) 0.0807(15) Uani 1 1 d . . .
F16 F 0.9347(2) 0.4193(2) -0.17053(14) 0.0374(7) Uani 1 1 d . . .
F8 F 1.02156(19) 0.4379(3) 0.26988(16) 0.0528(10) Uani 1 1 d . . .
F17 F 0.9679(2) 0.2784(2) -0.13765(16) 0.0443(9) Uani 1 1 d . . .
F18 F 0.8451(2) 0.3128(3) -0.18328(14) 0.0494(9) Uani 1 1 d . . .
F19 F 0.81548(18) 0.0552(3) -0.16956(17) 0.0525(10) Uani 1 1 d . . .
C23 C 0.9128(3) 0.3442(3) -0.1427(2) 0.0279(10) Uani 1 1 d . . .
F7 F 0.9145(3) 0.4938(4) 0.2132(2) 0.110(2) Uani 1 1 d U . .
F9 F 0.9098(3) 0.3736(5) 0.2646(2) 0.107(2) Uani 1 1 d U . .
C22 C 0.9513(3) 0.4132(5) 0.2318(3) 0.0472(15) Uani 1 1 d U . .
C8 C 0.6245(3) 0.3767(4) -0.1054(2) 0.0344(12) Uani 1 1 d DU . .
C7 C 0.5379(4) 0.3693(6) -0.1144(5) 0.087(3) Uani 1 1 d D . .
C12 C 0.6628(8) 0.3955(11) -0.1556(5) 0.135(4) Uani 1 1 d DU . .
H12A H 0.6485 0.3467 -0.1871 0.162 Uiso 1 1 calc R . .
H12B H 0.7193 0.3964 -0.1376 0.162 Uiso 1 1 calc R . .
H12C H 0.6453 0.4556 -0.1748 0.162 Uiso 1 1 calc R . .
C11 C 0.6571(8) 0.4595(7) -0.0665(7) 0.162(5) Uani 1 1 d U . .
H11A H 0.6161 0.4887 -0.0521 0.195 Uiso 1 1 calc R . .
H11B H 0.6766 0.5040 -0.0912 0.195 Uiso 1 1 calc R . .
H11C H 0.6997 0.4401 -0.0306 0.195 Uiso 1 1 calc R . .
C9 C 0.4763(5) 0.4229(7) -0.1412(5) 0.098(3) Uani 1 1 d U . .
H9A H 0.4298 0.3841 -0.1556 0.118 Uiso 1 1 calc R . .
H9B H 0.4854 0.4556 -0.1765 0.118 Uiso 1 1 calc R . .
H9C H 0.4687 0.4681 -0.1110 0.118 Uiso 1 1 calc R . .
C10 C 0.5148(8) 0.3100(10) -0.1846(5) 0.115(4) Uani 1 1 d DU . .
H10A H 0.5620 0.2821 -0.1903 0.138 Uiso 1 1 calc R . .
H10B H 0.4925 0.3532 -0.2186 0.138 Uiso 1 1 calc R . .
H10C H 0.4769 0.2612 -0.1844 0.138 Uiso 1 1 calc R . .
H3A H 0.863(8) 0.070(2) 0.009(3) 0.173 Uiso 1 1 d D . .
H3B H 0.869(7) 0.116(3) -0.042(4) 0.173 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O5 2.307(3) . ?
Tb1 O8 2.322(3) . ?
Tb1 O7 2.331(3) . ?
Tb1 O9 2.340(3) . ?
Tb1 O3 2.345(3) . ?
Tb1 O6 2.346(3) . ?
Tb1 O2 2.351(3) . ?
Tb1 O4 2.367(3) . ?
Br1 C4 1.878(4) . ?
Cu1 O12 1.932(3) . ?
Cu1 O10 1.941(3) . ?
Cu1 O11 1.955(3) . ?
Cu1 O13 1.970(3) . ?
Cu1 N1 2.244(4) . ?
C35 O13 1.263(5) . ?
C35 C34 1.390(6) . ?
C35 C37 1.532(6) . ?
O12 C0AA 1.259(5) . ?
O9 C19 1.244(6) . ?
F2 C13 1.329(6) . ?
O6 C14 1.260(5) . ?
O2 N2 1.302(5) . ?
O10 C29 1.254(5) . ?
F28 C37 1.323(5) . ?
N2 C6 1.323(6) . ?
N2 C8 1.493(6) . ?
F1 C13 1.335(6) . ?
F15 C27 1.331(6) . ?
C37 F29 1.322(6) . ?
C37 F30 1.343(6) . ?
F27 C33 1.326(7) . ?
O7 C16 1.263(5) . ?
F11 C18 1.330(6) . ?
F6 C17 1.336(6) . ?
F26 C33 1.330(6) . ?
F4 C17 1.336(6) . ?
O4 C24 1.241(5) . ?
O5 C26 1.252(6) . ?
C4 C5 1.383(6) . ?
C4 C3 1.392(6) . ?
O11 C31 1.252(5) . ?
O3 H3A 0.854(11) . ?
O3 H3B 0.845(11) . ?
F5 C17 1.321(6) . ?
F3 C13 1.323(5) . ?
F25 C33 1.312(6) . ?
F14 C27 1.333(6) . ?
C16 C15 1.384(6) . ?
C16 C17 1.532(6) . ?
O8 C21 1.254(6) . ?
C19 C20 1.386(7) . ?
C19 C18 1.539(7) . ?
O1 N3 1.267(6) . ?
N3 C6 1.365(6) . ?
N3 C7 1.481(8) . ?
F24 C32 1.321(7) . ?
C6 C1 1.450(6) . ?
N1 C2 1.336(6) . ?
N1 C3 1.348(6) . ?
F22 C32 1.313(7) . ?
F10 C18 1.334(6) . ?
C14 C15 1.384(6) . ?
C14 C13 1.537(6) . ?
C2 C1 1.392(6) . ?
C2 H2 0.9300 . ?
F21 C28 1.323(6) . ?
F12 C18 1.339(7) . ?
C0AA C34 1.378(7) . ?
C0AA C33 1.544(6) . ?
C29 C30 1.380(7) . ?
C29 C28 1.531(6) . ?
C21 C20 1.383(7) . ?
C21 C22 1.520(7) . ?
F13 C27 1.322(6) . ?
F20 C28 1.327(6) . ?
C26 C25 1.380(7) . ?
C26 C27 1.533(6) . ?
C25 C24 1.404(6) . ?
C25 H25 0.9300 . ?
C28 F19 1.296(6) . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C24 C23 1.534(6) . ?
C1 C5 1.401(6) . ?
C31 C30 1.395(7) . ?
C31 C32 1.536(7) . ?
C34 H34 0.9300 . ?
C20 H20 0.9300 . ?
C30 H30 0.9300 . ?
C32 F23 1.315(8) . ?
C5 H5 0.9300 . ?
F16 C23 1.338(6) . ?
F8 C22 1.326(6) . ?
F17 C23 1.326(6) . ?
F18 C23 1.343(6) . ?
F7 C22 1.318(9) . ?
F9 C22 1.295(8) . ?
C8 C12 1.480(8) . ?
C8 C11 1.468(12) . ?
C8 C7 1.483(8) . ?
C7 C9 1.315(9) . ?
C7 C10 1.706(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
O5 Tb1 O8 72.65(11) . . ?
O5 Tb1 O7 82.59(11) . . ?
O8 Tb1 O7 72.39(10) . . ?
O5 Tb1 O9 94.98(11) . . ?
O8 Tb1 O9 72.03(11) . . ?
O7 Tb1 O9 143.35(11) . . ?
O5 Tb1 O3 142.27(10) . . ?
O8 Tb1 O3 135.68(11) . . ?
O7 Tb1 O3 125.01(10) . . ?
O9 Tb1 O3 77.38(10) . . ?
O5 Tb1 O6 145.58(10) . . ?
O8 Tb1 O6 76.91(11) . . ?
O7 Tb1 O6 73.13(10) . . ?
O9 Tb1 O6 90.54(11) . . ?
O3 Tb1 O6 72.04(10) . . ?
O5 Tb1 O2 89.65(11) . . ?
O8 Tb1 O2 142.38(11) . . ?
O7 Tb1 O2 72.58(11) . . ?
O9 Tb1 O2 144.06(11) . . ?
O3 Tb1 O2 77.35(10) . . ?
O6 Tb1 O2 105.39(11) . . ?
O5 Tb1 O4 72.30(11) . . ?
O8 Tb1 O4 129.52(11) . . ?
O7 Tb1 O4 135.75(10) . . ?
O9 Tb1 O4 76.09(11) . . ?
O3 Tb1 O4 69.99(10) . . ?
O6 Tb1 O4 141.63(10) . . ?
O2 Tb1 O4 71.48(11) . . ?
O12 Cu1 O10 175.23(13) . . ?
O12 Cu1 O11 87.30(13) . . ?
O10 Cu1 O11 91.93(13) . . ?
O12 Cu1 O13 91.43(13) . . ?
O10 Cu1 O13 87.61(13) . . ?
O11 Cu1 O13 158.95(14) . . ?
O12 Cu1 N1 94.36(13) . . ?
O10 Cu1 N1 90.41(13) . . ?
O11 Cu1 N1 101.02(13) . . ?
O13 Cu1 N1 100.03(13) . . ?
O13 C35 C34 127.2(4) . . ?
O13 C35 C37 113.9(4) . . ?
C34 C35 C37 118.9(4) . . ?
C35 O13 Cu1 124.9(3) . . ?
C0AA O12 Cu1 125.4(3) . . ?
C19 O9 Tb1 135.3(3) . . ?
C14 O6 Tb1 130.2(3) . . ?
N2 O2 Tb1 136.9(3) . . ?
C29 O10 Cu1 125.3(3) . . ?
O2 N2 C6 126.4(4) . . ?
O2 N2 C8 121.3(4) . . ?
C6 N2 C8 112.3(4) . . ?
F28 C37 F29 108.0(4) . . ?
F28 C37 F30 107.9(4) . . ?
F29 C37 F30 107.3(4) . . ?
F28 C37 C35 113.5(4) . . ?
F29 C37 C35 111.1(4) . . ?
F30 C37 C35 108.8(4) . . ?
C16 O7 Tb1 129.6(3) . . ?
C24 O4 Tb1 134.3(3) . . ?
C26 O5 Tb1 137.0(3) . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 Br1 120.0(3) . . ?
C3 C4 Br1 119.3(3) . . ?
C31 O11 Cu1 124.8(3) . . ?
Tb1 O3 H3A 126(3) . . ?
Tb1 O3 H3B 127(3) . . ?
H3A O3 H3B 102(5) . . ?
O7 C16 C15 128.4(4) . . ?
O7 C16 C17 112.3(4) . . ?
C15 C16 C17 119.2(4) . . ?
C21 O8 Tb1 134.3(3) . . ?
O9 C19 C20 127.3(5) . . ?
O9 C19 C18 115.9(4) . . ?
C20 C19 C18 116.8(4) . . ?
O1 N3 C6 125.3(4) . . ?
O1 N3 C7 123.5(4) . . ?
C6 N3 C7 110.8(4) . . ?
N2 C6 N3 109.1(4) . . ?
N2 C6 C1 127.0(4) . . ?
N3 C6 C1 123.9(4) . . ?
C2 N1 C3 118.2(4) . . ?
C2 N1 Cu1 121.1(3) . . ?
C3 N1 Cu1 120.6(3) . . ?
O6 C14 C15 127.9(4) . . ?
O6 C14 C13 114.1(4) . . ?
C15 C14 C13 118.0(4) . . ?
F3 C13 F2 107.4(4) . . ?
F3 C13 F1 107.5(4) . . ?
F2 C13 F1 106.8(4) . . ?
F3 C13 C14 113.0(4) . . ?
F2 C13 C14 111.1(4) . . ?
F1 C13 C14 110.8(3) . . ?
N1 C2 C1 123.2(4) . . ?
N1 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
O12 C0AA C34 128.5(4) . . ?
O12 C0AA C33 112.1(4) . . ?
C34 C0AA C33 119.3(4) . . ?
O10 C29 C30 128.3(4) . . ?
O10 C29 C28 112.6(4) . . ?
C30 C29 C28 119.1(4) . . ?
O8 C21 C20 127.6(4) . . ?
O8 C21 C22 112.9(4) . . ?
C20 C21 C22 119.4(4) . . ?
O5 C26 C25 127.7(4) . . ?
O5 C26 C27 113.5(4) . . ?
C25 C26 C27 118.7(4) . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
F25 C33 F27 107.9(5) . . ?
F25 C33 F26 107.7(4) . . ?
F27 C33 F26 107.3(4) . . ?
F25 C33 C0AA 111.8(4) . . ?
F27 C33 C0AA 109.8(4) . . ?
F26 C33 C0AA 112.1(4) . . ?
F19 C28 F21 108.1(5) . . ?
F19 C28 F20 108.0(4) . . ?
F21 C28 F20 105.9(4) . . ?
F19 C28 C29 112.4(4) . . ?
F21 C28 C29 112.9(4) . . ?
F20 C28 C29 109.3(4) . . ?
N1 C3 C4 121.5(4) . . ?
N1 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C14 C15 C16 120.9(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
F11 C18 F10 107.3(4) . . ?
F11 C18 F12 107.2(5) . . ?
F10 C18 F12 107.6(4) . . ?
F11 C18 C19 112.4(4) . . ?
F10 C18 C19 110.0(4) . . ?
F12 C18 C19 112.1(4) . . ?
O4 C24 C25 128.2(4) . . ?
O4 C24 C23 113.5(4) . . ?
C25 C24 C23 118.2(4) . . ?
C2 C1 C5 118.9(4) . . ?
C2 C1 C6 120.6(4) . . ?
C5 C1 C6 120.4(4) . . ?
O11 C31 C30 128.3(4) . . ?
O11 C31 C32 114.0(4) . . ?
C30 C31 C32 117.7(4) . . ?
C0AA C34 C35 121.4(4) . . ?
C0AA C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C29 C30 C31 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
F23 C32 F22 107.1(5) . . ?
F23 C32 F24 106.7(5) . . ?
F22 C32 F24 107.5(5) . . ?
F23 C32 C31 110.7(5) . . ?
F22 C32 C31 113.0(5) . . ?
F24 C32 C31 111.6(5) . . ?
F5 C17 F4 107.9(4) . . ?
F5 C17 F6 106.8(4) . . ?
F4 C17 F6 106.2(4) . . ?
F5 C17 C16 111.9(4) . . ?
F4 C17 C16 113.6(4) . . ?
F6 C17 C16 110.1(4) . . ?
C4 C5 C1 117.3(4) . . ?
C4 C5 H5 121.4 . . ?
C1 C5 H5 121.4 . . ?
F13 C27 F15 106.9(4) . . ?
F13 C27 F14 108.7(4) . . ?
F15 C27 F14 106.8(4) . . ?
F13 C27 C26 111.5(4) . . ?
F15 C27 C26 112.0(4) . . ?
F14 C27 C26 110.7(4) . . ?
F17 C23 F16 107.1(4) . . ?
F17 C23 F18 108.2(4) . . ?
F16 C23 F18 105.9(4) . . ?
F17 C23 C24 112.0(4) . . ?
F16 C23 C24 113.9(4) . . ?
F18 C23 C24 109.4(4) . . ?
F9 C22 F7 104.1(6) . . ?
F9 C22 F8 109.5(5) . . ?
F7 C22 F8 104.7(6) . . ?
F9 C22 C21 112.4(5) . . ?
F7 C22 C21 111.3(5) . . ?
F8 C22 C21 114.1(4) . . ?
C12 C8 C11 96.4(10) . . ?
C12 C8 C7 125.8(7) . . ?
C11 C8 C7 110.3(8) . . ?
C12 C8 N2 114.2(6) . . ?
C11 C8 N2 105.5(5) . . ?
C7 C8 N2 103.1(4) . . ?
C9 C7 C8 134.6(7) . . ?
C9 C7 N3 120.3(6) . . ?
C8 C7 N3 104.1(4) . . ?
C9 C7 C10 85.7(9) . . ?
C8 C7 C10 97.1(7) . . ?
N3 C7 C10 98.2(7) . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
C34 C35 O13 Cu1 -8.2(6) . . . . ?
C37 C35 O13 Cu1 171.7(3) . . . . ?
O12 Cu1 O13 C35 11.3(4) . . . . ?
O10 Cu1 O13 C35 -164.0(4) . . . . ?
O11 Cu1 O13 C35 -74.9(5) . . . . ?
N1 Cu1 O13 C35 106.0(4) . . . . ?
O10 Cu1 O12 C0AA 69.5(16) . . . . ?
O11 Cu1 O12 C0AA 150.2(4) . . . . ?
O13 Cu1 O12 C0AA -8.7(4) . . . . ?
N1 Cu1 O12 C0AA -108.9(4) . . . . ?
O5 Tb1 O9 C19 57.9(4) . . . . ?
O8 Tb1 O9 C19 -12.0(4) . . . . ?
O7 Tb1 O9 C19 -26.3(5) . . . . ?
O3 Tb1 O9 C19 -159.5(4) . . . . ?
O6 Tb1 O9 C19 -88.1(4) . . . . ?
O2 Tb1 O9 C19 154.2(4) . . . . ?
O4 Tb1 O9 C19 128.3(4) . . . . ?
O5 Tb1 O6 C14 17.4(5) . . . . ?
O8 Tb1 O6 C14 45.6(4) . . . . ?
O7 Tb1 O6 C14 -29.6(3) . . . . ?
O9 Tb1 O6 C14 117.0(4) . . . . ?
O3 Tb1 O6 C14 -166.4(4) . . . . ?
O2 Tb1 O6 C14 -95.6(4) . . . . ?
O4 Tb1 O6 C14 -175.0(3) . . . . ?
O5 Tb1 O2 N2 -79.5(4) . . . . ?
O8 Tb1 O2 N2 -19.2(5) . . . . ?
O7 Tb1 O2 N2 2.9(4) . . . . ?
O9 Tb1 O2 N2 -177.5(3) . . . . ?
O3 Tb1 O2 N2 136.3(4) . . . . ?
O6 Tb1 O2 N2 69.2(4) . . . . ?
O4 Tb1 O2 N2 -150.9(4) . . . . ?
O12 Cu1 O10 C29 87.3(16) . . . . ?
O11 Cu1 O10 C29 6.8(4) . . . . ?
O13 Cu1 O10 C29 165.7(4) . . . . ?
N1 Cu1 O10 C29 -94.3(4) . . . . ?
Tb1 O2 N2 C6 -71.0(6) . . . . ?
Tb1 O2 N2 C8 111.9(4) . . . . ?
O13 C35 C37 F28 166.8(4) . . . . ?
C34 C35 C37 F28 -13.3(6) . . . . ?
O13 C35 C37 F29 44.8(6) . . . . ?
C34 C35 C37 F29 -135.3(4) . . . . ?
O13 C35 C37 F30 -73.1(5) . . . . ?
C34 C35 C37 F30 106.8(5) . . . . ?
O5 Tb1 O7 C16 -124.3(4) . . . . ?
O8 Tb1 O7 C16 -50.2(3) . . . . ?
O9 Tb1 O7 C16 -35.9(4) . . . . ?
O3 Tb1 O7 C16 83.7(4) . . . . ?
O6 Tb1 O7 C16 31.0(3) . . . . ?
O2 Tb1 O7 C16 143.7(4) . . . . ?
O4 Tb1 O7 C16 -179.4(3) . . . . ?
O5 Tb1 O4 C24 -7.1(4) . . . . ?
O8 Tb1 O4 C24 -55.1(4) . . . . ?
O7 Tb1 O4 C24 51.5(4) . . . . ?
O9 Tb1 O4 C24 -107.0(4) . . . . ?
O3 Tb1 O4 C24 171.6(4) . . . . ?
O6 Tb1 O4 C24 -179.7(3) . . . . ?
O2 Tb1 O4 C24 88.7(4) . . . . ?
O8 Tb1 O5 C26 143.3(5) . . . . ?
O7 Tb1 O5 C26 -142.9(5) . . . . ?
O9 Tb1 O5 C26 73.9(4) . . . . ?
O3 Tb1 O5 C26 -1.9(5) . . . . ?
O6 Tb1 O5 C26 172.2(4) . . . . ?
O2 Tb1 O5 C26 -70.4(4) . . . . ?
O4 Tb1 O5 C26 0.2(4) . . . . ?
O12 Cu1 O11 C31 179.8(4) . . . . ?
O10 Cu1 O11 C31 -4.9(4) . . . . ?
O13 Cu1 O11 C31 -93.2(5) . . . . ?
N1 Cu1 O11 C31 85.9(4) . . . . ?
Tb1 O7 C16 C15 -25.1(7) . . . . ?
Tb1 O7 C16 C17 157.9(3) . . . . ?
O5 Tb1 O8 C21 -81.9(4) . . . . ?
O7 Tb1 O8 C21 -169.4(4) . . . . ?
O9 Tb1 O8 C21 19.5(4) . . . . ?
O3 Tb1 O8 C21 68.1(5) . . . . ?
O6 Tb1 O8 C21 114.4(4) . . . . ?
O2 Tb1 O8 C21 -147.3(4) . . . . ?
O4 Tb1 O8 C21 -34.0(5) . . . . ?
Tb1 O9 C19 C20 2.0(8) . . . . ?
Tb1 O9 C19 C18 179.9(3) . . . . ?
O2 N2 C6 N3 -178.7(4) . . . . ?
C8 N2 C6 N3 -1.4(6) . . . . ?
O2 N2 C6 C1 -0.8(7) . . . . ?
C8 N2 C6 C1 176.4(4) . . . . ?
O1 N3 C6 N2 178.5(5) . . . . ?
C7 N3 C6 N2 5.7(7) . . . . ?
O1 N3 C6 C1 0.6(8) . . . . ?
C7 N3 C6 C1 -172.2(6) . . . . ?
O12 Cu1 N1 C2 169.3(3) . . . . ?
O10 Cu1 N1 C2 -10.5(3) . . . . ?
O11 Cu1 N1 C2 -102.6(3) . . . . ?
O13 Cu1 N1 C2 77.1(3) . . . . ?
O12 Cu1 N1 C3 -12.5(3) . . . . ?
O10 Cu1 N1 C3 167.7(3) . . . . ?
O11 Cu1 N1 C3 75.6(3) . . . . ?
O13 Cu1 N1 C3 -104.7(3) . . . . ?
Tb1 O6 C14 C15 21.6(7) . . . . ?
Tb1 O6 C14 C13 -161.0(3) . . . . ?
O6 C14 C13 F3 164.8(4) . . . . ?
C15 C14 C13 F3 -17.5(6) . . . . ?
O6 C14 C13 F2 44.1(5) . . . . ?
C15 C14 C13 F2 -138.2(4) . . . . ?
O6 C14 C13 F1 -74.5(5) . . . . ?
C15 C14 C13 F1 103.2(5) . . . . ?
C3 N1 C2 C1 -2.0(6) . . . . ?
Cu1 N1 C2 C1 176.3(3) . . . . ?
Cu1 O12 C0AA C34 2.8(7) . . . . ?
Cu1 O12 C0AA C33 -179.1(3) . . . . ?
Cu1 O10 C29 C30 -4.9(7) . . . . ?
Cu1 O10 C29 C28 172.6(3) . . . . ?
Tb1 O8 C21 C20 -17.6(8) . . . . ?
Tb1 O8 C21 C22 165.5(4) . . . . ?
Tb1 O5 C26 C25 3.6(8) . . . . ?
Tb1 O5 C26 C27 -179.5(3) . . . . ?
O5 C26 C25 C24 -2.4(8) . . . . ?
C27 C26 C25 C24 -179.2(4) . . . . ?
O12 C0AA C33 F25 48.9(6) . . . . ?
C34 C0AA C33 F25 -132.8(5) . . . . ?
O12 C0AA C33 F27 -70.8(5) . . . . ?
C34 C0AA C33 F27 107.5(5) . . . . ?
O12 C0AA C33 F26 170.0(4) . . . . ?
C34 C0AA C33 F26 -11.8(6) . . . . ?
O10 C29 C28 F19 40.3(6) . . . . ?
C30 C29 C28 F19 -142.0(5) . . . . ?
O10 C29 C28 F21 162.8(5) . . . . ?
C30 C29 C28 F21 -19.5(7) . . . . ?
O10 C29 C28 F20 -79.6(5) . . . . ?
C30 C29 C28 F20 98.1(5) . . . . ?
C2 N1 C3 C4 -0.5(6) . . . . ?
Cu1 N1 C3 C4 -178.8(3) . . . . ?
C5 C4 C3 N1 2.9(6) . . . . ?
Br1 C4 C3 N1 -176.8(3) . . . . ?
O6 C14 C15 C16 2.7(7) . . . . ?
C13 C14 C15 C16 -174.6(4) . . . . ?
O7 C16 C15 C14 -0.9(8) . . . . ?
C17 C16 C15 C14 176.0(4) . . . . ?
O9 C19 C18 F11 16.0(6) . . . . ?
C20 C19 C18 F11 -165.8(4) . . . . ?
O9 C19 C18 F10 -103.5(5) . . . . ?
C20 C19 C18 F10 74.7(6) . . . . ?
O9 C19 C18 F12 136.8(5) . . . . ?
C20 C19 C18 F12 -44.9(6) . . . . ?
Tb1 O4 C24 C25 10.6(7) . . . . ?
Tb1 O4 C24 C23 -167.7(3) . . . . ?
C26 C25 C24 O4 -4.7(8) . . . . ?
C26 C25 C24 C23 173.5(4) . . . . ?
N1 C2 C1 C5 2.2(6) . . . . ?
N1 C2 C1 C6 -174.1(4) . . . . ?
N2 C6 C1 C2 -37.5(7) . . . . ?
N3 C6 C1 C2 140.0(5) . . . . ?
N2 C6 C1 C5 146.3(5) . . . . ?
N3 C6 C1 C5 -36.2(7) . . . . ?
Cu1 O11 C31 C30 0.8(7) . . . . ?
Cu1 O11 C31 C32 177.9(4) . . . . ?
O12 C0AA C34 C35 4.6(7) . . . . ?
C33 C0AA C34 C35 -173.3(4) . . . . ?
O13 C35 C34 C0AA -1.5(7) . . . . ?
C37 C35 C34 C0AA 178.6(4) . . . . ?
O8 C21 C20 C19 -2.2(8) . . . . ?
C22 C21 C20 C19 174.6(5) . . . . ?
O9 C19 C20 C21 9.9(8) . . . . ?
C18 C19 C20 C21 -168.1(5) . . . . ?
O10 C29 C30 C31 -1.5(8) . . . . ?
C28 C29 C30 C31 -178.7(5) . . . . ?
O11 C31 C30 C29 3.7(8) . . . . ?
C32 C31 C30 C29 -173.4(5) . . . . ?
O11 C31 C32 F23 -85.8(6) . . . . ?
C30 C31 C32 F23 91.7(6) . . . . ?
O11 C31 C32 F22 154.1(5) . . . . ?
C30 C31 C32 F22 -28.4(8) . . . . ?
O11 C31 C32 F24 32.8(7) . . . . ?
C30 C31 C32 F24 -149.7(5) . . . . ?
O7 C16 C17 F5 -50.6(5) . . . . ?
C15 C16 C17 F5 132.1(5) . . . . ?
O7 C16 C17 F4 -173.1(4) . . . . ?
C15 C16 C17 F4 9.6(6) . . . . ?
O7 C16 C17 F6 68.0(5) . . . . ?
C15 C16 C17 F6 -109.4(5) . . . . ?
C3 C4 C5 C1 -2.6(6) . . . . ?
Br1 C4 C5 C1 177.1(3) . . . . ?
C2 C1 C5 C4 0.2(6) . . . . ?
C6 C1 C5 C4 176.4(4) . . . . ?
O5 C26 C27 F13 35.2(6) . . . . ?
C25 C26 C27 F13 -147.6(5) . . . . ?
O5 C26 C27 F15 155.0(4) . . . . ?
C25 C26 C27 F15 -27.7(6) . . . . ?
O5 C26 C27 F14 -85.9(5) . . . . ?
C25 C26 C27 F14 91.3(5) . . . . ?
O4 C24 C23 F17 -50.1(6) . . . . ?
C25 C24 C23 F17 131.4(5) . . . . ?
O4 C24 C23 F16 -171.8(4) . . . . ?
C25 C24 C23 F16 9.7(6) . . . . ?
O4 C24 C23 F18 69.8(5) . . . . ?
C25 C24 C23 F18 -108.7(5) . . . . ?
O8 C21 C22 F9 54.3(8) . . . . ?
C20 C21 C22 F9 -122.9(6) . . . . ?
O8 C21 C22 F7 -62.0(7) . . . . ?
C20 C21 C22 F7 120.8(6) . . . . ?
O8 C21 C22 F8 179.7(5) . . . . ?
C20 C21 C22 F8 2.5(9) . . . . ?
O2 N2 C8 C12 34.5(10) . . . . ?
C6 N2 C8 C12 -143.0(8) . . . . ?
O2 N2 C8 C11 -70.1(9) . . . . ?
C6 N2 C8 C11 112.4(8) . . . . ?
O2 N2 C8 C7 174.2(6) . . . . ?
C6 N2 C8 C7 -3.3(7) . . . . ?
C12 C8 C7 C9 -51.9(19) . . . . ?
C11 C8 C7 C9 62.5(16) . . . . ?
N2 C8 C7 C9 174.8(13) . . . . ?
C12 C8 C7 N3 139.5(9) . . . . ?
C11 C8 C7 N3 -106.2(8) . . . . ?
N2 C8 C7 N3 6.1(8) . . . . ?
C12 C8 C7 C10 39.1(11) . . . . ?
C11 C8 C7 C10 153.5(8) . . . . ?
N2 C8 C7 C10 -94.2(6) . . . . ?
O1 N3 C7 C9 8.8(14) . . . . ?
C6 N3 C7 C9 -178.2(10) . . . . ?
O1 N3 C7 C8 179.5(5) . . . . ?
C6 N3 C7 C8 -7.5(9) . . . . ?
O1 N3 C7 C10 -81.1(8) . . . . ?
C6 N3 C7 C10 92.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         3.594
_refine_diff_density_min         -1.991
_refine_diff_density_rms         0.121
