# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1Ligand
_audit_block_doi                 10.5517/ccdc.csd.cc1q8f5l
_database_code_depnum_ccdc_archive 'CCDC 1587019'
_audit_update_record             
;
2017-11-22 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H31 N5 O5'
_chemical_formula_sum            'C25 H31 N5 O5'
_chemical_formula_weight         481.55

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'

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

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

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

_cell_length_a                   7.784(3)
_cell_length_b                   12.896(3)
_cell_length_c                   13.706(5)
_cell_angle_alpha                62.522(19)
_cell_angle_beta                 88.17(4)
_cell_angle_gamma                79.78(4)
_cell_volume                     1199.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    1318
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      25.3

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12518
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.019
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_full        25.355
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             4191
_reflns_number_gt                2430
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4191
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.1145
_refine_ls_wR_factor_ref         0.2941
_refine_ls_wR_factor_gt          0.2616
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.6298(6) 0.3166(4) 0.2297(4) 0.0433(12) Uani 1 1 d . . . . .
O2 O 1.0387(6) -0.0045(4) 0.2538(3) 0.0365(11) Uani 1 1 d . . . . .
O5 O 0.4714(6) -0.0341(4) 0.7643(4) 0.0345(11) Uani 1 1 d . . . . .
O4 O 0.6367(6) 0.3148(4) 0.5076(4) 0.0421(12) Uani 1 1 d . . . . .
N1 N 0.8387(7) -0.2475(4) 0.6068(4) 0.0312(12) Uani 1 1 d . . . . .
N5 N 0.4928(6) 0.0737(4) 0.7131(4) 0.0296(12) Uani 1 1 d . . . . .
N4 N 0.5697(7) 0.2399(4) 0.5896(4) 0.0335(13) Uani 1 1 d . . . . .
N2 N 0.9395(7) 0.0969(4) 0.2173(4) 0.0310(12) Uani 1 1 d . . . . .
N3 N 0.7467(7) 0.2487(4) 0.2060(4) 0.0315(12) Uani 1 1 d . . . . .
C12 C 0.8256(8) 0.1369(5) 0.2740(5) 0.0299(14) Uani 1 1 d . . . . .
C5 C 0.7911(8) -0.1197(5) 0.5514(5) 0.0265(13) Uani 1 1 d . . . . .
O1 O 0.9907(7) -0.6055(4) 0.7923(4) 0.0577(15) Uani 1 1 d . . . . .
C3 C 0.6603(8) 0.0616(5) 0.5559(5) 0.0305(14) Uani 1 1 d . . . . .
C1 C 0.7870(8) 0.0668(5) 0.3908(5) 0.0280(14) Uani 1 1 d . . . . .
C11 C 1.0019(8) -0.3031(5) 0.5975(5) 0.0339(15) Uani 1 1 d . . . . .
H11 H 1.0777 -0.2580 0.5493 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5755(8) 0.1237(5) 0.6171(5) 0.0298(14) Uani 1 1 d . . . . .
C4 C 0.7050(7) -0.0613(5) 0.6074(5) 0.0268(13) Uani 1 1 d . . . . .
H4 H 0.6770 -0.1050 0.6799 0.032 Uiso 1 1 calc R U . . .
C16 C 0.9523(9) 0.1398(6) 0.0224(5) 0.0362(16) Uani 1 1 d . . . . .
H16A H 1.0556 0.0805 0.0370 0.054 Uiso 1 1 calc R U . . .
H16B H 0.9493 0.2014 -0.0521 0.054 Uiso 1 1 calc R U . . .
H16C H 0.8506 0.1040 0.0327 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7270(8) -0.3153(6) 0.6756(5) 0.0350(15) Uani 1 1 d . . . . .
H7 H 0.6164 -0.2780 0.6815 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8331(7) -0.0558(5) 0.4431(5) 0.0266(13) Uani 1 1 d . . . . .
H6 H 0.8917 -0.0951 0.4060 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2775(9) 0.1409(6) 0.8166(6) 0.0466(19) Uani 1 1 d . . . . .
H25A H 0.1927 0.1414 0.7670 0.070 Uiso 1 1 calc R U . . .
H25B H 0.2376 0.2048 0.8342 0.070 Uiso 1 1 calc R U . . .
H25C H 0.2927 0.0665 0.8829 0.070 Uiso 1 1 calc R U . . .
C24 C 0.5989(10) 0.1216(6) 0.8483(6) 0.0437(18) Uani 1 1 d . . . . .
H24A H 0.6105 0.0386 0.8994 0.066 Uiso 1 1 calc R U . . .
H24B H 0.5731 0.1677 0.8872 0.066 Uiso 1 1 calc R U . . .
H24C H 0.7063 0.1364 0.8123 0.066 Uiso 1 1 calc R U . . .
C2 C 0.7006(7) 0.1267(5) 0.4466(5) 0.0267(13) Uani 1 1 d . . . . .
H2 H 0.6702 0.2092 0.4111 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6316(9) 0.2847(6) 0.0294(6) 0.0405(17) Uani 1 1 d . . . . .
H18A H 0.6092 0.2049 0.0632 0.061 Uiso 1 1 calc R U . . .
H18B H 0.6539 0.3090 -0.0467 0.061 Uiso 1 1 calc R U . . .
H18C H 0.5316 0.3372 0.0344 0.061 Uiso 1 1 calc R U . . .
C13 C 0.7902(9) 0.2894(5) 0.0883(5) 0.0325(15) Uani 1 1 d . . . . .
C8 C 0.7711(9) -0.4324(6) 0.7340(6) 0.0386(17) Uani 1 1 d . . . . .
H8 H 0.6884 -0.4749 0.7770 0.046 Uiso 1 1 calc R U . . .
C10 C 1.0535(9) -0.4206(6) 0.6563(5) 0.0389(16) Uani 1 1 d . . . . .
H10 H 1.1644 -0.4549 0.6472 0.047 Uiso 1 1 calc R U . . .
C15 C 1.1305(9) 0.2316(6) 0.0982(6) 0.0442(18) Uani 1 1 d . . . . .
H15A H 1.1295 0.2680 0.1456 0.066 Uiso 1 1 calc R U . . .
H15B H 1.1487 0.2878 0.0243 0.066 Uiso 1 1 calc R U . . .
H15C H 1.2233 0.1636 0.1232 0.066 Uiso 1 1 calc R U . . .
C17 C 0.8257(9) 0.4140(6) 0.0401(6) 0.0413(17) Uani 1 1 d . . . . .
H17A H 0.7208 0.4671 0.0381 0.062 Uiso 1 1 calc R U . . .
H17B H 0.8632 0.4377 -0.0334 0.062 Uiso 1 1 calc R U . . .
H17C H 0.9156 0.4168 0.0847 0.062 Uiso 1 1 calc R U . . .
C9 C 0.9436(9) -0.4965(6) 0.7335(6) 0.0401(17) Uani 1 1 d . . . . .
C23 C 0.2726(9) 0.3328(6) 0.5973(6) 0.0409(17) Uani 1 1 d . . . . .
H23A H 0.2820 0.4036 0.5308 0.061 Uiso 1 1 calc R U . . .
H23B H 0.1890 0.3522 0.6421 0.061 Uiso 1 1 calc R U . . .
H23C H 0.2350 0.2764 0.5793 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5223(9) 0.3683(6) 0.6820(6) 0.0396(17) Uani 1 1 d . . . . .
H22A H 0.6427 0.3380 0.7081 0.059 Uiso 1 1 calc R U . . .
H22B H 0.4564 0.3822 0.7365 0.059 Uiso 1 1 calc R U . . .
H22C H 0.5135 0.4416 0.6149 0.059 Uiso 1 1 calc R U . . .
C14 C 0.9547(8) 0.1923(5) 0.1007(5) 0.0324(15) Uani 1 1 d . . . . .
C20 C 0.4508(8) 0.1567(5) 0.7624(5) 0.0329(15) Uani 1 1 d . . . . .
C21 C 0.4506(9) 0.2790(6) 0.6606(6) 0.0382(16) 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
O3 N3 1.289(6) . ?
O2 N2 1.272(6) . ?
O5 N5 1.275(6) . ?
O4 N4 1.269(6) . ?
N1 C7 1.366(8) . ?
N1 C11 1.377(8) . ?
N1 C5 1.441(7) . ?
N5 C19 1.369(8) . ?
N5 C20 1.497(8) . ?
N4 C19 1.359(8) . ?
N4 C21 1.512(8) . ?
N2 C12 1.350(8) . ?
N2 C14 1.519(8) . ?
N3 C12 1.344(8) . ?
N3 C13 1.496(8) . ?
C12 C1 1.483(9) . ?
C5 C6 1.388(8) . ?
C5 C4 1.388(8) . ?
O1 C9 1.245(8) . ?
C3 C4 1.385(8) . ?
C3 C2 1.397(8) . ?
C3 C19 1.475(9) . ?
C1 C6 1.383(8) . ?
C1 C2 1.400(8) . ?
C11 C10 1.335(9) . ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?
C16 C14 1.512(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C7 C8 1.326(9) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C25 C20 1.518(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 C20 1.526(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C2 H2 0.9300 . ?
C18 C13 1.522(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C13 C17 1.504(9) . ?
C13 C14 1.577(9) . ?
C8 C9 1.448(9) . ?
C8 H8 0.9300 . ?
C10 C9 1.447(9) . ?
C10 H10 0.9300 . ?
C15 C14 1.536(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C23 C21 1.528(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 C21 1.508(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 C21 1.550(9) . ?

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
C7 N1 C11 118.7(5) . . ?
C7 N1 C5 120.5(5) . . ?
C11 N1 C5 120.7(5) . . ?
O5 N5 C19 126.2(5) . . ?
O5 N5 C20 121.9(5) . . ?
C19 N5 C20 111.4(5) . . ?
O4 N4 C19 126.6(5) . . ?
O4 N4 C21 120.8(5) . . ?
C19 N4 C21 112.2(5) . . ?
O2 N2 C12 127.2(5) . . ?
O2 N2 C14 120.0(5) . . ?
C12 N2 C14 112.5(5) . . ?
O3 N3 C12 127.3(5) . . ?
O3 N3 C13 118.7(5) . . ?
C12 N3 C13 113.6(5) . . ?
N3 C12 N2 108.9(5) . . ?
N3 C12 C1 125.5(5) . . ?
N2 C12 C1 125.5(5) . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 N1 119.9(5) . . ?
C4 C5 N1 119.6(5) . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 C19 120.3(5) . . ?
C2 C3 C19 120.1(5) . . ?
C6 C1 C2 120.6(5) . . ?
C6 C1 C12 120.5(5) . . ?
C2 C1 C12 118.9(5) . . ?
C10 C11 N1 121.3(6) . . ?
C10 C11 H11 119.3 . . ?
N1 C11 H11 119.3 . . ?
N4 C19 N5 107.8(5) . . ?
N4 C19 C3 126.1(5) . . ?
N5 C19 C3 126.0(5) . . ?
C3 C4 C5 120.4(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C7 N1 122.2(6) . . ?
C8 C7 H7 118.9 . . ?
N1 C7 H7 118.9 . . ?
C1 C6 C5 119.4(5) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C13 C17 109.4(5) . . ?
N3 C13 C18 106.3(5) . . ?
C17 C13 C18 111.0(6) . . ?
N3 C13 C14 101.1(5) . . ?
C17 C13 C14 114.5(5) . . ?
C18 C13 C14 113.6(5) . . ?
C7 C8 C9 122.3(6) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C11 C10 C9 122.6(6) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C9 C10 123.9(6) . . ?
O1 C9 C8 123.4(6) . . ?
C10 C9 C8 112.7(5) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C14 N2 109.0(5) . . ?
C16 C14 C15 109.8(5) . . ?
N2 C14 C15 107.1(5) . . ?
C16 C14 C13 115.2(5) . . ?
N2 C14 C13 100.9(4) . . ?
C15 C14 C13 114.1(5) . . ?
N5 C20 C25 109.2(5) . . ?
N5 C20 C24 106.0(5) . . ?
C25 C20 C24 110.5(6) . . ?
N5 C20 C21 101.7(5) . . ?
C25 C20 C21 115.2(5) . . ?
C24 C20 C21 113.4(5) . . ?
C22 C21 N4 110.6(5) . . ?
C22 C21 C23 111.3(6) . . ?
N4 C21 C23 106.2(6) . . ?
C22 C21 C20 115.6(6) . . ?
N4 C21 C20 99.8(5) . . ?
C23 C21 C20 112.4(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
O3 N3 C12 N2 179.9(6) . . . . ?
C13 N3 C12 N2 6.9(7) . . . . ?
O3 N3 C12 C1 2.7(10) . . . . ?
C13 N3 C12 C1 -170.2(6) . . . . ?
O2 N2 C12 N3 179.6(6) . . . . ?
C14 N2 C12 N3 5.3(7) . . . . ?
O2 N2 C12 C1 -3.3(10) . . . . ?
C14 N2 C12 C1 -177.5(6) . . . . ?
C7 N1 C5 C6 -140.6(6) . . . . ?
C11 N1 C5 C6 43.9(9) . . . . ?
C7 N1 C5 C4 40.1(9) . . . . ?
C11 N1 C5 C4 -135.4(6) . . . . ?
N3 C12 C1 C6 159.9(6) . . . . ?
N2 C12 C1 C6 -16.8(9) . . . . ?
N3 C12 C1 C2 -19.0(9) . . . . ?
N2 C12 C1 C2 164.4(6) . . . . ?
C7 N1 C11 C10 -1.8(10) . . . . ?
C5 N1 C11 C10 173.7(6) . . . . ?
O4 N4 C19 N5 177.9(6) . . . . ?
C21 N4 C19 N5 -9.8(7) . . . . ?
O4 N4 C19 C3 -0.6(10) . . . . ?
C21 N4 C19 C3 171.8(6) . . . . ?
O5 N5 C19 N4 179.7(5) . . . . ?
C20 N5 C19 N4 -8.7(7) . . . . ?
O5 N5 C19 C3 -1.9(10) . . . . ?
C20 N5 C19 C3 169.7(6) . . . . ?
C4 C3 C19 N4 160.0(6) . . . . ?
C2 C3 C19 N4 -18.1(10) . . . . ?
C4 C3 C19 N5 -18.1(10) . . . . ?
C2 C3 C19 N5 163.7(6) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
C19 C3 C4 C5 -177.4(6) . . . . ?
C6 C5 C4 C3 -0.2(9) . . . . ?
N1 C5 C4 C3 179.1(6) . . . . ?
C11 N1 C7 C8 0.5(10) . . . . ?
C5 N1 C7 C8 -175.0(6) . . . . ?
C2 C1 C6 C5 0.7(9) . . . . ?
C12 C1 C6 C5 -178.1(5) . . . . ?
C4 C5 C6 C1 -0.5(9) . . . . ?
N1 C5 C6 C1 -179.9(5) . . . . ?
C4 C3 C2 C1 -0.6(9) . . . . ?
C19 C3 C2 C1 177.6(6) . . . . ?
C6 C1 C2 C3 -0.2(9) . . . . ?
C12 C1 C2 C3 178.7(6) . . . . ?
O3 N3 C13 C17 50.0(7) . . . . ?
C12 N3 C13 C17 -136.4(6) . . . . ?
O3 N3 C13 C18 -69.9(7) . . . . ?
C12 N3 C13 C18 103.7(6) . . . . ?
O3 N3 C13 C14 171.2(5) . . . . ?
C12 N3 C13 C14 -15.2(7) . . . . ?
N1 C7 C8 C9 3.0(11) . . . . ?
N1 C11 C10 C9 -0.5(11) . . . . ?
C11 C10 C9 O1 -177.2(7) . . . . ?
C11 C10 C9 C8 3.6(11) . . . . ?
C7 C8 C9 O1 175.9(7) . . . . ?
C7 C8 C9 C10 -4.9(11) . . . . ?
O2 N2 C14 C16 49.5(7) . . . . ?
C12 N2 C14 C16 -135.8(6) . . . . ?
O2 N2 C14 C15 -69.2(7) . . . . ?
C12 N2 C14 C15 105.5(6) . . . . ?
O2 N2 C14 C13 171.2(5) . . . . ?
C12 N2 C14 C13 -14.1(7) . . . . ?
N3 C13 C14 C16 133.2(5) . . . . ?
C17 C13 C14 C16 -109.3(7) . . . . ?
C18 C13 C14 C16 19.7(7) . . . . ?
N3 C13 C14 N2 16.0(6) . . . . ?
C17 C13 C14 N2 133.5(6) . . . . ?
C18 C13 C14 N2 -97.5(6) . . . . ?
N3 C13 C14 C15 -98.5(6) . . . . ?
C17 C13 C14 C15 19.0(8) . . . . ?
C18 C13 C14 C15 148.0(6) . . . . ?
O5 N5 C20 C25 -43.4(8) . . . . ?
C19 N5 C20 C25 144.6(6) . . . . ?
O5 N5 C20 C24 75.6(7) . . . . ?
C19 N5 C20 C24 -96.4(6) . . . . ?
O5 N5 C20 C21 -165.6(5) . . . . ?
C19 N5 C20 C21 22.4(6) . . . . ?
O4 N4 C21 C22 -42.3(8) . . . . ?
C19 N4 C21 C22 144.9(6) . . . . ?
O4 N4 C21 C23 78.6(7) . . . . ?
C19 N4 C21 C23 -94.2(6) . . . . ?
O4 N4 C21 C20 -164.4(6) . . . . ?
C19 N4 C21 C20 22.7(7) . . . . ?
N5 C20 C21 C22 -143.6(5) . . . . ?
C25 C20 C21 C22 98.5(7) . . . . ?
C24 C20 C21 C22 -30.2(8) . . . . ?
N5 C20 C21 N4 -25.0(6) . . . . ?
C25 C20 C21 N4 -142.9(6) . . . . ?
C24 C20 C21 N4 88.4(6) . . . . ?
N5 C20 C21 C23 87.2(6) . . . . ?
C25 C20 C21 C23 -30.7(8) . . . . ?
C24 C20 C21 C23 -159.4(6) . . . . ?

_refine_diff_density_max         0.543
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.096



####################################################################### 
# 
# 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_4Dy
_audit_block_doi                 10.5517/ccdc.csd.cc1q8f8p
_database_code_depnum_ccdc_archive 'CCDC 1587022'
_audit_update_record             
;
2017-11-22 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H72 Cu2 Dy2 F60 N10 O30'
_chemical_formula_sum            'C100 H72 Cu2 Dy2 F60 N10 O30'
_chemical_formula_weight         3485.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1890 4.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.3037(9)
_cell_length_b                   15.4757(3)
_cell_length_c                   16.3541(10)
_cell_angle_alpha                67.533(5)
_cell_angle_beta                 87.497(8)
_cell_angle_gamma                65.840(5)
_cell_volume                     3236.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9618
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.626
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35640
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.074
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             14931
_reflns_number_gt                12501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
DFIX 2 C48B C50B C48A C49A
DFIX 2.2 C46A C50B
DFIX 2.5 C48A C49A
DFIX 1.2 0.01 H49A H48C
DFIX 1.2 0.01 H48D H50F
DFIX 1.38 0.001 F22B C25
DFIX 1.38 0.001 C25 F23
DFIX 1.8 0.01 F22B F23
DFIX 1.83 0.01 F23 F22B
DFIX 1.38 0.001 F12A C10
DFIX 1.8 F10 F12A
DFIX 1.38 0.001 C26 F27
DFIX 2.154 0.01 C48B C50B
DFIX 1.6 0.01 C48B H50F
DFIX 1.38 0.001 C11 F15
DFIX 1.38 0.001 C6 F7
DFIX 1.38 0.001 C10 F11
DFIX 1.6 0.01 C48A H49A
DFIX 1.38 0.001 C11 F13
DFIX 1.38 0.001 C11 F14
DFIX 1.51 0.01 C12 C11
DFIX 1.38 0.01 F22A C25
DELU 0.001 0.001 C47 C48A C48B C46B C46A C45 C49A C49B C50A C50B H47E H47C =
 H47D H47B H47F H47A
DELU 0.001 0.001 F27 C26
DELU 0.001 0.001 C11 F13
DELU 0.001 0.001 F15 C11
DELU 
DELU 0.001 0.001 N4 C46B
ISOR 0.01 0.01 F23 F22B
ISOR 0.01 0.01 C50B
ISOR 0.001 0.001 F22A
ISOR 0.001 0.001 F27
ISOR 0.01 0.01 F12A
ISOR 0.01 0.01 C11 C15
ISOR 0.01 0.01 F27A
ISOR 0.01 0.01 C40 C48A C46A
ISOR 0.01 0.01 F13 C46A
ISOR 0.001 0.001 C46A
ISOR 0.001 0.001 C46B
ISOR 0.01 0.01 F20
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14367
_refine_ls_number_parameters     995
_refine_ls_number_restraints     454
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1679
_refine_ls_wR_factor_gt          0.1620
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.89292(2) -0.01047(2) 0.45103(2) 0.02494(9) Uani 1 1 d . U . . .
Cu3 Cu 0.67470(4) 0.69928(5) 0.19991(4) 0.02538(14) Uani 1 1 d . U . . .
O7 O 0.9755(2) 0.0936(2) 0.4339(2) 0.0225(6) Uani 1 1 d . U . . .
C9 C 0.6944(5) 0.1789(7) 0.4664(6) 0.0609(17) Uani 1 1 d . U . . .
C8 C 0.6686(6) 0.1215(9) 0.5418(6) 0.071(2) Uani 1 1 d . U . . .
H8 H 0.6082 0.1502 0.5588 0.086 Uiso 1 1 calc R U . . .
C6 C 0.6967(5) -0.0304(8) 0.6731(4) 0.081(3) Uani 1 1 d D U . . .
N5 N 0.8579(3) 0.4654(3) -0.1405(3) 0.0278(9) Uani 1 1 d . U . . .
C34 C 0.8480(3) 0.6285(3) -0.0218(3) 0.0201(8) Uani 1 1 d . U . . .
H34 H 0.8296 0.6895 -0.0726 0.024 Uiso 1 1 calc R U . . .
O12 O 0.8044(2) 0.6902(3) 0.2070(2) 0.0210(6) Uani 1 1 d . U . . .
F31 F 0.6358(4) 0.8846(3) -0.1092(3) 0.0652(12) Uani 1 1 d . U . . .
O11 O 0.6474(3) 0.7815(3) 0.0736(2) 0.0299(7) Uani 1 1 d . U . . .
C31 C 0.9025(3) 0.4475(3) 0.1304(3) 0.0187(8) Uani 1 1 d . U . . .
C44 C 0.8213(4) 0.5435(4) -0.1129(3) 0.0265(10) Uani 1 1 d . U . . .
F30 F 0.5076(4) 0.9473(4) -0.0542(3) 0.0863(18) Uani 1 1 d . U . . .
O10 O 0.6810(3) 0.5683(3) 0.1696(3) 0.0358(8) Uani 1 1 d . U . . .
C29 C 0.6046(4) 0.7679(5) 0.0176(4) 0.0337(11) Uani 1 1 d . U . . .
O4 O 0.7692(3) 0.1507(3) 0.4334(3) 0.0441(10) Uani 1 1 d . U . . .
F7 F 0.7672(4) -0.0835(6) 0.7461(3) 0.098(2) Uani 1 1 d D U . . .
C36 C 0.8821(3) 0.4468(3) 0.0485(3) 0.0211(9) Uani 1 1 d . U . . .
H36 H 0.8875 0.3865 0.0446 0.025 Uiso 1 1 calc R U . . .
C26 C 0.6207(7) 0.4969(7) 0.0963(6) 0.0657(18) Uani 1 1 d D U . . .
C35 C 0.8533(3) 0.5391(3) -0.0278(3) 0.0194(8) Uani 1 1 d . U . . .
F9 F 0.6261(7) 0.0318(7) 0.7032(6) 0.156(4) Uani 1 1 d . U . . .
F11 F 0.5897(6) 0.3079(6) 0.3342(5) 0.132(3) Uani 1 1 d D U . . .
N2 N 0.8307(3) 0.7462(3) 0.1371(2) 0.0192(7) Uani 1 1 d . U . . .
O14 O 0.6967(4) 0.7096(4) -0.1675(3) 0.0707(19) Uani 1 1 d . U . . .
N3 N 0.8782(3) 0.7974(3) 0.0070(3) 0.0223(8) Uani 1 1 d . U . . .
C17 C 0.8939(4) 0.2751(4) 0.3580(3) 0.0254(10) Uani 1 1 d . U . . .
H17 H 0.8620 0.2806 0.4067 0.030 Uiso 1 1 calc R U . . .
N1 N 0.9237(3) 0.3551(3) 0.2108(2) 0.0207(7) Uani 1 1 d . U . . .
N4 N 0.7494(4) 0.6243(4) -0.1735(3) 0.0465(13) Uani 1 1 d . U . . .
C32 C 0.8988(3) 0.5342(3) 0.1380(3) 0.0179(8) Uani 1 1 d . U . . .
H32 H 0.9147 0.5323 0.1931 0.022 Uiso 1 1 calc R U . . .
C45 C 0.8053(4) 0.4962(5) -0.2294(4) 0.0386(10) Uani 1 1 d . U . . .
O1 O 0.9342(3) -0.1867(3) 0.4854(3) 0.0346(8) Uani 1 1 d . U . . .
O13 O 0.9086(3) 0.7990(3) -0.0661(2) 0.0323(8) Uani 1 1 d . U . . .
C46B C 0.7559(9) 0.6157(10) -0.2621(8) 0.0374(13) Uani 0.5 1 d . U P A 2
C28 C 0.5930(4) 0.6827(5) 0.0251(4) 0.0419(13) Uani 1 1 d . U . . .
H28 H 0.5563 0.6869 -0.0212 0.050 Uiso 1 1 calc R U . . .
C37 C 0.8611(3) 0.7207(3) 0.0687(3) 0.0179(8) Uani 1 1 d . U . . .
O3 O 0.8157(3) -0.0330(4) 0.5773(3) 0.0455(10) Uani 1 1 d . U . . .
F29 F 0.5131(4) 0.8568(4) -0.1281(3) 0.0819(16) Uani 1 1 d . U . . .
C48A C 0.8098(16) 0.6805(11) -0.3224(12) 0.082(4) Uani 0.5 1 d D U P A 2
H48A H 0.8434 0.6962 -0.2857 0.123 Uiso 0.5 1 calc R U P A 2
H48B H 0.7634 0.7436 -0.3668 0.123 Uiso 0.5 1 calc R U P A 2
H48C H 0.8553 0.6410 -0.3511 0.123 Uiso 0.5 1 calc DR U P A 2
F28 F 0.6475(5) 0.4824(5) 0.0223(4) 0.0948(19) Uani 1 1 d . U . . .
F3 F 0.8852(4) -0.3363(4) 0.4801(4) 0.0745(14) Uani 1 1 d . U . . .
C38 C 0.8287(4) 0.8462(4) 0.1292(3) 0.0236(9) Uani 1 1 d . U . . .
C20 C 0.9868(4) 0.2618(4) 0.2131(3) 0.0251(10) Uani 1 1 d . U . . .
H20 H 1.0183 0.2581 0.1638 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6485(5) 0.5962(5) 0.3768(4) 0.0378(12) Uani 1 1 d . U . . .
O8 O 0.7071(3) 0.6197(4) 0.3264(3) 0.0402(9) Uani 1 1 d . U . . .
C24 C 0.5037(4) 0.6947(5) 0.2722(5) 0.0432(14) Uani 1 1 d . U . . .
O9 O 0.5364(3) 0.7370(3) 0.2044(3) 0.0354(8) Uani 1 1 d . U . . .
F19 F 0.7705(4) 0.4385(4) 0.4758(3) 0.0740(14) Uani 1 1 d . U . . .
F20 F 0.6392(4) 0.4954(5) 0.5270(3) 0.0859(17) Uani 1 1 d . U . . .
F16 F 0.8249(6) 0.1082(5) 0.1091(4) 0.113(2) Uani 1 1 d . U . . .
F21 F 0.7334(5) 0.5695(5) 0.5077(3) 0.097(2) Uani 1 1 d . U . . .
C4 C 1.0584(4) -0.1442(5) 0.3533(4) 0.0353(11) Uani 1 1 d . U . . .
O2 O 1.0213(3) -0.0690(3) 0.3732(3) 0.0328(8) Uani 1 1 d . U . . .
F12B F 0.6634(6) 0.3559(6) 0.3991(12) 0.133(6) Uani 0.83(2) 1 d . U P B 2
C27 C 0.6347(4) 0.5876(5) 0.1009(4) 0.0397(12) Uani 1 1 d . U . . .
C33 C 0.8706(3) 0.6258(3) 0.0609(3) 0.0174(8) Uani 1 1 d . U . . .
C19 C 1.0047(4) 0.1732(3) 0.2866(3) 0.0264(10) Uani 1 1 d . U . . .
H19 H 1.0471 0.1097 0.2866 0.032 Uiso 1 1 calc R U . . .
C18 C 0.9596(3) 0.1775(3) 0.3622(3) 0.0209(9) Uani 1 1 d . U . . .
C47 C 0.6657(7) 0.6783(6) -0.3206(6) 0.076(2) Uani 1 1 d . U . . .
H47D H 0.6735 0.6702 -0.3761 0.114 Uiso 0.5 1 calc R U P A 2
H47E H 0.6171 0.6569 -0.2932 0.114 Uiso 0.5 1 calc R U P A 2
H47F H 0.6463 0.7495 -0.3314 0.114 Uiso 0.5 1 calc R U P A 2
H47A H 0.6095 0.7275 -0.3085 0.114 Uiso 0.5 1 calc R U P A 1
H47B H 0.7086 0.7096 -0.3460 0.114 Uiso 0.5 1 calc R U P A 1
H47C H 0.6466 0.6566 -0.3618 0.114 Uiso 0.5 1 calc R U P A 1
C46A C 0.7134(9) 0.5918(9) -0.2403(8) 0.0383(15) Uani 0.5 1 d D U P A 1
F26 F 0.6781(6) 0.4073(4) 0.1590(5) 0.114(2) Uani 1 1 d . U . . .
C43 C 0.7279(5) 0.9134(5) 0.1414(5) 0.0489(17) Uani 1 1 d . U . . .
H43A H 0.6809 0.9208 0.0993 0.073 Uiso 1 1 calc R U . . .
H43B H 0.7239 0.9802 0.1317 0.073 Uiso 1 1 calc R U . . .
H43C H 0.7156 0.8816 0.2010 0.073 Uiso 1 1 calc R U . . .
C40 C 0.7742(7) 0.9791(5) -0.0356(5) 0.068(2) Uani 1 1 d . U . . .
H40A H 0.7955 0.9955 -0.0934 0.102 Uiso 1 1 calc R U . . .
H40B H 0.7549 1.0373 -0.0197 0.102 Uiso 1 1 calc R U . . .
H40C H 0.7203 0.9627 -0.0371 0.102 Uiso 1 1 calc R U . . .
C3 C 1.0470(4) -0.2361(4) 0.3896(4) 0.0375(12) Uani 1 1 d . U . . .
H3 H 1.0815 -0.2894 0.3714 0.045 Uiso 1 1 calc R U . . .
F2 F 1.0104(4) -0.4038(3) 0.5725(3) 0.0593(11) Uani 1 1 d . U . . .
O5 O 0.7538(3) -0.0239(4) 0.4145(3) 0.0461(10) Uani 1 1 d . U . . .
F8 F 0.6527(6) -0.0798(6) 0.6721(6) 0.128(3) Uani 1 1 d . U . . .
F1 F 1.0224(5) -0.4104(4) 0.4442(4) 0.0839(17) Uani 1 1 d . U . . .
C12 C 0.6945(6) 0.0188(8) 0.3508(6) 0.071(2) Uani 1 1 d D U . . .
C11 C 0.6061(6) 0.0037(7) 0.3624(5) 0.111(3) Uani 1 1 d D U . . .
F15 F 0.5195(6) 0.0903(9) 0.3284(12) 0.242(6) Uani 1 1 d D U . . .
C30 C 0.5648(5) 0.8651(6) -0.0701(4) 0.0507(16) Uani 1 1 d . U . . .
F10 F 0.5442(5) 0.3228(8) 0.4499(7) 0.164(4) Uani 1 1 d D U . . .
C23 C 0.5520(5) 0.6269(5) 0.3567(5) 0.0469(15) Uani 1 1 d . U . . .
H23 H 0.5181 0.6014 0.4009 0.056 Uiso 1 1 calc R U . . .
C42 C 0.9008(6) 0.8220(6) 0.2035(5) 0.056(2) Uani 1 1 d . U . . .
H42A H 0.8802 0.7938 0.2600 0.084 Uiso 1 1 calc R U . . .
H42B H 0.9053 0.8841 0.1976 0.084 Uiso 1 1 calc R U . . .
H42C H 0.9629 0.7726 0.2004 0.084 Uiso 1 1 calc R U . . .
O6 O 0.8452(3) 0.0829(3) 0.2964(3) 0.0389(9) Uani 1 1 d . U . . .
F27 F 0.5444(13) 0.485(2) 0.1396(18) 0.081(4) Uani 0.26(2) 1 d D U P C 1
F18 F 0.8181(5) 0.2353(4) 0.1324(4) 0.0911(18) Uani 1 1 d . U . . .
C48B C 0.6227(10) 0.5725(16) -0.2083(14) 0.094(4) Uani 0.5 1 d D U P A 1
H48D H 0.6368 0.5273 -0.1461 0.141 Uiso 0.5 1 calc DR U P A 1
H48E H 0.6063 0.5414 -0.2423 0.141 Uiso 0.5 1 calc R U P A 1
H48F H 0.5693 0.6371 -0.2167 0.141 Uiso 0.5 1 calc R U P A 1
F17 F 0.6875(5) 0.2316(6) 0.1003(4) 0.112(2) Uani 1 1 d . U . . .
C16 C 0.8768(4) 0.3626(4) 0.2817(3) 0.0252(10) Uani 1 1 d . U . . .
H16 H 0.8330 0.4269 0.2789 0.030 Uiso 1 1 calc R U . . .
C2 C 0.9852(5) -0.2480(4) 0.4519(4) 0.0354(11) Uani 1 1 d . U . . .
C13 C 0.6932(6) 0.0889(8) 0.2648(6) 0.073(2) Uani 1 1 d . U . . .
H13 H 0.6399 0.1198 0.2217 0.088 Uiso 1 1 calc R U . . .
C7 C 0.7332(6) 0.0199(8) 0.5933(5) 0.065(2) Uani 1 1 d . U . . .
C41 C 0.9489(7) 0.9014(8) 0.0307(6) 0.069(2) Uani 1 1 d . U . . .
H41A H 0.9989 0.8408 0.0743 0.104 Uiso 1 1 calc R U . . .
H41B H 0.9378 0.9601 0.0440 0.104 Uiso 1 1 calc R U . . .
H41C H 0.9686 0.9126 -0.0276 0.104 Uiso 1 1 calc R U . . .
F13 F 0.5925(7) -0.0483(9) 0.3156(7) 0.159(3) Uani 1 1 d D U . . .
C39 C 0.8563(4) 0.8867(4) 0.0331(4) 0.0310(11) Uani 1 1 d . U . . .
C10 C 0.6230(6) 0.2930(8) 0.4177(6) 0.085(3) Uani 1 1 d D U . . .
C25 C 0.3972(6) 0.7293(6) 0.2528(5) 0.085(3) Uani 1 1 d D U . . .
F5 F 1.0514(6) -0.0504(6) 0.1977(4) 0.113(2) Uani 1 1 d . U . . .
C21 C 0.6983(6) 0.5237(6) 0.4738(4) 0.0551(17) Uani 1 1 d . U . . .
C5 C 1.1187(6) -0.1299(6) 0.2776(6) 0.0582(18) Uani 1 1 d . U . . .
C1 C 0.9747(6) -0.3509(5) 0.4875(5) 0.0481(15) Uani 1 1 d . U . . .
C15 C 0.7753(8) 0.1745(6) 0.1461(5) 0.067(2) Uani 1 1 d . U . . .
C14 C 0.7729(6) 0.1118(7) 0.2448(5) 0.0586(17) Uani 1 1 d . U . . .
F6 F 1.1741(4) -0.0878(5) 0.2813(5) 0.094(2) Uani 1 1 d . U . . .
F4 F 1.1559(4) -0.2017(4) 0.2501(4) 0.0719(14) Uani 1 1 d . U . . .
F24 F 0.3457(3) 0.8172(5) 0.2081(4) 0.116(3) Uani 1 1 d . U . . .
F22B F 0.3595(6) 0.6657(8) 0.3105(6) 0.097(4) Uani 0.592(16) 1 d D U P D 2
F23 F 0.3860(6) 0.6851(8) 0.1974(6) 0.157(3) Uani 1 1 d D U . . .
F14 F 0.5891(8) -0.0443(13) 0.4477(5) 0.217(6) Uani 1 1 d D U . . .
C49A C 0.8811(9) 0.5171(11) -0.2916(9) 0.047(2) Uani 0.5 1 d D U P A 2
H49A H 0.8968 0.5674 -0.2831 0.071 Uiso 0.5 1 calc DR U P A 2
H49B H 0.8546 0.5428 -0.3527 0.071 Uiso 0.5 1 calc R U P A 2
H49C H 0.9386 0.4540 -0.2773 0.071 Uiso 0.5 1 calc R U P A 2
C50A C 0.7975(10) 0.4081(10) -0.2429(9) 0.046(3) Uani 0.5 1 d . U P A 2
H50A H 0.8607 0.3529 -0.2324 0.069 Uiso 0.5 1 calc R U P A 2
H50B H 0.7689 0.4318 -0.3030 0.069 Uiso 0.5 1 calc R U P A 2
H50C H 0.7578 0.3836 -0.2019 0.069 Uiso 0.5 1 calc R U P A 2
C49B C 0.8659(13) 0.4544(13) -0.2877(10) 0.066(4) Uani 0.5 1 d . U P A 1
H49D H 0.9146 0.4800 -0.3010 0.099 Uiso 0.5 1 calc R U P A 1
H49E H 0.8271 0.4750 -0.3422 0.099 Uiso 0.5 1 calc R U P A 1
H49F H 0.8963 0.3803 -0.2587 0.099 Uiso 0.5 1 calc R U P A 1
C50B C 0.7411(12) 0.4364(10) -0.1983(13) 0.072(4) Uani 0.5 1 d D U P A 1
H50D H 0.7816 0.3635 -0.1715 0.108 Uiso 0.5 1 calc R U P A 1
H50E H 0.6993 0.4516 -0.2488 0.108 Uiso 0.5 1 calc R U P A 1
H50F H 0.7028 0.4572 -0.1554 0.108 Uiso 0.5 1 calc DR U P A 1
O0AA O 0.9274(3) 0.3773(3) -0.1004(3) 0.0328(8) Uani 1 1 d . U . . .
F22A F 0.3598(8) 0.7171(10) 0.3362(6) 0.058(3) Uani 0.408(16) 1 d D U P D 1
F12A F 0.6524(18) 0.335(2) 0.4653(19) 0.127(9) Uani 0.17(2) 1 d D U P B 1
F27A F 0.5308(7) 0.5151(9) 0.0875(12) 0.101(4) Uani 0.74(2) 1 d . U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.314(4) . ?
Dy1 O5 2.346(4) . ?
Dy1 O2 2.347(4) . ?
Dy1 O6 2.349(4) . ?
Dy1 O4 2.349(4) . ?
Dy1 O7 2.357(3) . ?
Dy1 O1 2.366(4) . ?
Dy1 O7 2.369(3) 2_756 ?
Dy1 Dy1 3.8906(5) 2_756 ?
Cu3 O8 1.920(4) . ?
Cu3 O11 1.921(4) . ?
Cu3 O12 1.937(3) . ?
Cu3 O9 1.958(4) . ?
Cu3 O10 2.228(4) . ?
O7 C18 1.313(5) . ?
O7 Dy1 2.369(3) 2_756 ?
C9 O4 1.229(8) . ?
C9 C8 1.368(13) . ?
C9 C10 1.539(12) . ?
C8 C7 1.396(14) . ?
C8 H8 0.9300 . ?
C6 F8 1.212(11) . ?
C6 F9 1.342(12) . ?
C6 F7 1.3793(10) . ?
C6 C7 1.462(11) . ?
N5 O0AA 1.269(6) . ?
N5 C44 1.349(6) . ?
N5 C45 1.498(7) . ?
C34 C33 1.390(6) . ?
C34 C35 1.394(6) . ?
C34 H34 0.9300 . ?
O12 N2 1.307(5) . ?
F31 C30 1.319(9) . ?
O11 C29 1.275(7) . ?
C31 C32 1.373(6) . ?
C31 C36 1.395(6) . ?
C31 N1 1.449(5) . ?
C44 N4 1.333(7) . ?
C44 C35 1.464(6) . ?
F30 C30 1.332(8) . ?
O10 C27 1.221(7) . ?
C29 C28 1.360(9) . ?
C29 C30 1.539(9) . ?
C36 C35 1.400(6) . ?
C36 H36 0.9300 . ?
C26 F27A 1.289(12) . ?
C26 F26 1.319(11) . ?
C26 F28 1.330(10) . ?
C26 F27 1.3798(10) . ?
C26 C27 1.535(9) . ?
F11 C10 1.3794(10) . ?
N2 C37 1.328(6) . ?
N2 C38 1.490(6) . ?
O14 N4 1.274(6) . ?
N3 O13 1.260(5) . ?
N3 C37 1.347(6) . ?
N3 C39 1.504(6) . ?
C17 C16 1.381(6) . ?
C17 C18 1.408(6) . ?
C17 H17 0.9300 . ?
N1 C16 1.354(6) . ?
N1 C20 1.356(6) . ?
N4 C46B 1.500(13) . ?
N4 C46A 1.565(13) . ?
C32 C33 1.402(6) . ?
C32 H32 0.9300 . ?
C45 C49B 1.447(15) . ?
C45 C50A 1.514(13) . ?
C45 C46A 1.522(13) . ?
C45 C46B 1.553(13) . ?
C45 C50B 1.557(17) . ?
C45 C49A 1.561(15) . ?
O1 C2 1.251(7) . ?
C46B C47 1.439(14) . ?
C46B C48A 1.58(2) . ?
C28 C27 1.420(10) . ?
C28 H28 0.9300 . ?
C37 C33 1.470(6) . ?
O3 C7 1.273(10) . ?
F29 C30 1.336(8) . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
F3 C1 1.296(9) . ?
C38 C42 1.506(8) . ?
C38 C43 1.523(7) . ?
C38 C39 1.564(7) . ?
C20 C19 1.364(7) . ?
C20 H20 0.9300 . ?
C22 O8 1.261(7) . ?
C22 C23 1.364(9) . ?
C22 C21 1.550(9) . ?
C24 O9 1.255(7) . ?
C24 C23 1.379(10) . ?
C24 C25 1.497(10) . ?
F19 C21 1.319(9) . ?
F20 C21 1.315(8) . ?
F16 C15 1.339(11) . ?
F21 C21 1.318(10) . ?
C4 O2 1.231(7) . ?
C4 C3 1.398(8) . ?
C4 C5 1.513(9) . ?
F12B C10 1.293(14) . ?
C19 C18 1.399(7) . ?
C19 H19 0.9300 . ?
C47 C46A 1.410(14) . ?
C47 H47D 0.9600 . ?
C47 H47E 0.9600 . ?
C47 H47F 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C46A C48B 1.56(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C40 C39 1.520(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C3 C2 1.372(9) . ?
C3 H3 0.9300 . ?
F2 C1 1.315(8) . ?
O5 C12 1.187(10) . ?
F1 C1 1.337(8) . ?
C12 C13 1.406(13) . ?
C12 C11 1.456(8) . ?
C11 F13 1.3785(10) . ?
C11 F14 1.3788(10) . ?
C11 F15 1.3795(10) . ?
F10 C10 1.272(11) . ?
C23 H23 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O6 C14 1.235(9) . ?
F18 C15 1.302(10) . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
F17 C15 1.325(11) . ?
C16 H16 0.9300 . ?
C2 C1 1.547(8) . ?
C13 C14 1.396(13) . ?
C13 H13 0.9300 . ?
C41 C39 1.522(9) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C10 F12A 1.3800(10) . ?
C25 F24 1.191(9) . ?
C25 F22B 1.3788(10) . ?
C25 F23 1.3800(10) . ?
C25 F22A 1.431(8) . ?
F5 C5 1.461(12) . ?
C5 F4 1.266(8) . ?
C5 F6 1.279(8) . ?
C15 C14 1.541(11) . ?
C49A H49A 0.9600 . ?
C49A H49B 0.9600 . ?
C49A H49C 0.9600 . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 0.9600 . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 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
O3 Dy1 O5 73.80(15) . . ?
O3 Dy1 O2 151.62(16) . . ?
O5 Dy1 O2 113.98(15) . . ?
O3 Dy1 O6 136.05(16) . . ?
O5 Dy1 O6 72.10(15) . . ?
O2 Dy1 O6 69.81(14) . . ?
O3 Dy1 O4 71.93(17) . . ?
O5 Dy1 O4 77.42(17) . . ?
O2 Dy1 O4 135.59(15) . . ?
O6 Dy1 O4 74.26(16) . . ?
O3 Dy1 O7 113.29(14) . . ?
O5 Dy1 O7 148.62(15) . . ?
O2 Dy1 O7 75.07(12) . . ?
O6 Dy1 O7 84.44(13) . . ?
O4 Dy1 O7 76.32(14) . . ?
O3 Dy1 O1 85.85(16) . . ?
O5 Dy1 O1 71.96(16) . . ?
O2 Dy1 O1 72.02(13) . . ?
O6 Dy1 O1 108.62(14) . . ?
O4 Dy1 O1 146.18(15) . . ?
O7 Dy1 O1 137.05(13) . . ?
O3 Dy1 O7 78.36(14) . 2_756 ?
O5 Dy1 O7 140.36(14) . 2_756 ?
O2 Dy1 O7 79.93(13) . 2_756 ?
O6 Dy1 O7 144.16(13) . 2_756 ?
O4 Dy1 O7 119.68(14) . 2_756 ?
O7 Dy1 O7 69.20(12) . 2_756 ?
O1 Dy1 O7 78.46(12) . 2_756 ?
O3 Dy1 Dy1 96.70(11) . 2_756 ?
O5 Dy1 Dy1 170.47(11) . 2_756 ?
O2 Dy1 Dy1 74.78(10) . 2_756 ?
O6 Dy1 Dy1 115.78(10) . 2_756 ?
O4 Dy1 Dy1 99.10(11) . 2_756 ?
O7 Dy1 Dy1 34.70(8) . 2_756 ?
O1 Dy1 Dy1 108.76(10) . 2_756 ?
O7 Dy1 Dy1 34.50(8) 2_756 2_756 ?
O8 Cu3 O11 176.92(17) . . ?
O8 Cu3 O12 84.05(15) . . ?
O11 Cu3 O12 93.14(14) . . ?
O8 Cu3 O9 92.95(17) . . ?
O11 Cu3 O9 89.44(16) . . ?
O12 Cu3 O9 164.83(16) . . ?
O8 Cu3 O10 94.19(18) . . ?
O11 Cu3 O10 87.86(16) . . ?
O12 Cu3 O10 108.07(14) . . ?
O9 Cu3 O10 86.95(16) . . ?
C18 O7 Dy1 123.4(3) . . ?
C18 O7 Dy1 124.9(3) . 2_756 ?
Dy1 O7 Dy1 110.80(12) . 2_756 ?
O4 C9 C8 127.6(9) . . ?
O4 C9 C10 115.5(8) . . ?
C8 C9 C10 116.8(7) . . ?
C9 C8 C7 119.9(7) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
F8 C6 F9 93.8(8) . . ?
F8 C6 F7 111.4(8) . . ?
F9 C6 F7 100.3(7) . . ?
F8 C6 C7 121.4(8) . . ?
F9 C6 C7 116.7(9) . . ?
F7 C6 C7 110.5(6) . . ?
O0AA N5 C44 127.2(4) . . ?
O0AA N5 C45 122.3(4) . . ?
C44 N5 C45 110.4(4) . . ?
C33 C34 C35 119.5(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
N2 O12 Cu3 119.0(3) . . ?
C29 O11 Cu3 124.5(4) . . ?
C32 C31 C36 122.2(4) . . ?
C32 C31 N1 118.8(4) . . ?
C36 C31 N1 118.9(4) . . ?
N4 C44 N5 109.8(4) . . ?
N4 C44 C35 125.0(4) . . ?
N5 C44 C35 125.1(4) . . ?
C27 O10 Cu3 118.7(4) . . ?
O11 C29 C28 129.6(5) . . ?
O11 C29 C30 110.9(6) . . ?
C28 C29 C30 119.5(5) . . ?
C9 O4 Dy1 134.7(6) . . ?
C31 C36 C35 118.4(4) . . ?
C31 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
F27A C26 F26 116.0(10) . . ?
F27A C26 F28 101.0(9) . . ?
F26 C26 F28 101.8(7) . . ?
F26 C26 F27 87.4(13) . . ?
F28 C26 F27 127.5(14) . . ?
F27A C26 C27 112.3(8) . . ?
F26 C26 C27 112.5(7) . . ?
F28 C26 C27 112.1(7) . . ?
F27 C26 C27 111.3(13) . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 C44 119.8(4) . . ?
C36 C35 C44 119.6(4) . . ?
O12 N2 C37 124.5(4) . . ?
O12 N2 C38 120.9(3) . . ?
C37 N2 C38 114.6(4) . . ?
O13 N3 C37 126.1(4) . . ?
O13 N3 C39 121.0(4) . . ?
C37 N3 C39 112.9(4) . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 N1 C20 120.7(4) . . ?
C16 N1 C31 119.3(4) . . ?
C20 N1 C31 119.9(4) . . ?
O14 N4 C44 126.5(5) . . ?
O14 N4 C46B 121.0(6) . . ?
C44 N4 C46B 110.3(6) . . ?
O14 N4 C46A 119.8(6) . . ?
C44 N4 C46A 111.0(6) . . ?
C31 C32 C33 118.6(4) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C49B C45 N5 114.1(7) . . ?
N5 C45 C50A 114.1(7) . . ?
C49B C45 C46A 136.7(9) . . ?
N5 C45 C46A 104.7(6) . . ?
N5 C45 C46B 101.2(6) . . ?
C50A C45 C46B 141.9(8) . . ?
C49B C45 C50B 105.8(11) . . ?
N5 C45 C50B 99.2(8) . . ?
C46A C45 C50B 85.4(8) . . ?
N5 C45 C49A 100.3(6) . . ?
C50A C45 C49A 102.7(8) . . ?
C46B C45 C49A 83.8(8) . . ?
C2 O1 Dy1 133.3(4) . . ?
C47 C46B N4 112.6(9) . . ?
C47 C46B C45 122.2(9) . . ?
N4 C46B C45 99.4(8) . . ?
C47 C46B C48A 94.3(12) . . ?
N4 C46B C48A 110.0(11) . . ?
C45 C46B C48A 118.7(10) . . ?
C29 C28 C27 122.6(5) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
N2 C37 N3 108.8(4) . . ?
N2 C37 C33 125.2(4) . . ?
N3 C37 C33 126.0(4) . . ?
C7 O3 Dy1 133.2(5) . . ?
C46B C48A H48A 109.5 . . ?
C46B C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C46B C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
N2 C38 C42 107.2(4) . . ?
N2 C38 C43 108.4(4) . . ?
C42 C38 C43 109.3(5) . . ?
N2 C38 C39 101.4(3) . . ?
C42 C38 C39 115.0(5) . . ?
C43 C38 C39 114.8(5) . . ?
N1 C20 C19 121.0(4) . . ?
N1 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
O8 C22 C23 128.9(6) . . ?
O8 C22 C21 111.7(6) . . ?
C23 C22 C21 119.4(6) . . ?
C22 O8 Cu3 123.8(4) . . ?
O9 C24 C23 128.6(6) . . ?
O9 C24 C25 111.0(6) . . ?
C23 C24 C25 120.3(6) . . ?
C24 O9 Cu3 122.8(4) . . ?
O2 C4 C3 127.4(5) . . ?
O2 C4 C5 114.1(5) . . ?
C3 C4 C5 118.5(5) . . ?
C4 O2 Dy1 135.4(4) . . ?
O10 C27 C28 128.4(6) . . ?
O10 C27 C26 115.5(6) . . ?
C28 C27 C26 116.2(6) . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 C37 120.0(4) . . ?
C32 C33 C37 119.2(4) . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
O7 C18 C19 121.7(4) . . ?
O7 C18 C17 120.6(4) . . ?
C19 C18 C17 117.7(4) . . ?
C46B C47 H47D 109.5 . . ?
C46B C47 H47E 109.5 . . ?
H47D C47 H47E 109.5 . . ?
C46B C47 H47F 109.5 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
C46A C47 H47A 109.5 . . ?
C46A C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46A C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47 C46A C45 126.6(10) . . ?
C47 C46A C48B 96.9(11) . . ?
C45 C46A C48B 116.0(10) . . ?
C47 C46A N4 110.5(8) . . ?
C45 C46A N4 97.9(7) . . ?
C48B C46A N4 108.4(10) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C12 O5 Dy1 135.0(5) . . ?
O5 C12 C13 129.5(8) . . ?
O5 C12 C11 117.2(8) . . ?
C13 C12 C11 113.2(8) . . ?
F13 C11 F14 104.6(9) . . ?
F13 C11 F15 96.7(10) . . ?
F14 C11 F15 101.2(11) . . ?
F13 C11 C12 114.8(7) . . ?
F14 C11 C12 118.7(7) . . ?
F15 C11 C12 117.6(9) . . ?
F31 C30 F30 107.2(7) . . ?
F31 C30 F29 108.2(6) . . ?
F30 C30 F29 107.3(6) . . ?
F31 C30 C29 110.7(5) . . ?
F30 C30 C29 110.5(5) . . ?
F29 C30 C29 112.7(7) . . ?
C22 C23 C24 121.5(6) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C14 O6 Dy1 135.0(5) . . ?
C46A C48B H48D 109.5 . . ?
C46A C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C46A C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
N1 C16 C17 120.2(4) . . ?
N1 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
O1 C2 C3 129.3(5) . . ?
O1 C2 C1 113.3(5) . . ?
C3 C2 C1 117.4(5) . . ?
C14 C13 C12 119.2(7) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
O3 C7 C8 128.2(8) . . ?
O3 C7 C6 118.1(9) . . ?
C8 C7 C6 113.6(8) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C39 C40 106.3(5) . . ?
N3 C39 C41 106.1(5) . . ?
C40 C39 C41 112.5(7) . . ?
N3 C39 C38 102.0(4) . . ?
C40 C39 C38 114.7(5) . . ?
C41 C39 C38 113.9(5) . . ?
F10 C10 F12B 113.3(9) . . ?
F10 C10 F11 101.3(8) . . ?
F12B C10 F11 102.4(11) . . ?
F10 C10 F12A 84.5(11) . . ?
F11 C10 F12A 144.7(17) . . ?
F10 C10 C9 116.2(10) . . ?
F12B C10 C9 113.3(7) . . ?
F11 C10 C9 108.4(7) . . ?
F12A C10 C9 99.5(13) . . ?
F24 C25 F22B 120.2(7) . . ?
F24 C25 F23 98.7(9) . . ?
F22B C25 F23 82.1(4) . . ?
F24 C25 F22A 101.1(8) . . ?
F23 C25 F22A 124.3(6) . . ?
F24 C25 C24 120.9(6) . . ?
F22B C25 C24 115.7(7) . . ?
F23 C25 C24 106.4(6) . . ?
F22A C25 C24 106.6(7) . . ?
F20 C21 F21 107.9(6) . . ?
F20 C21 F19 107.0(7) . . ?
F21 C21 F19 107.9(7) . . ?
F20 C21 C22 112.8(7) . . ?
F21 C21 C22 110.5(6) . . ?
F19 C21 C22 110.6(5) . . ?
F4 C5 F6 113.9(6) . . ?
F4 C5 F5 98.6(7) . . ?
F6 C5 F5 100.7(7) . . ?
F4 C5 C4 118.2(6) . . ?
F6 C5 C4 115.4(6) . . ?
F5 C5 C4 106.3(6) . . ?
F3 C1 F2 107.8(6) . . ?
F3 C1 F1 107.4(6) . . ?
F2 C1 F1 107.3(6) . . ?
F3 C1 C2 112.2(6) . . ?
F2 C1 C2 110.1(5) . . ?
F1 C1 C2 111.9(5) . . ?
F18 C15 F17 107.3(7) . . ?
F18 C15 F16 105.5(9) . . ?
F17 C15 F16 107.6(7) . . ?
F18 C15 C14 115.5(6) . . ?
F17 C15 C14 112.1(9) . . ?
F16 C15 C14 108.3(7) . . ?
O6 C14 C13 127.6(8) . . ?
O6 C14 C15 115.2(8) . . ?
C13 C14 C15 117.0(7) . . ?
C45 C49A H49A 109.5 . . ?
C45 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C45 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C45 C50A H50A 109.5 . . ?
C45 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C45 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C45 C49B H49D 109.5 . . ?
C45 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C45 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C45 C50B H50D 109.5 . . ?
C45 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C45 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 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
O4 C9 C8 C7 3.5(14) . . . . ?
C10 C9 C8 C7 -174.9(8) . . . . ?
O0AA N5 C44 N4 179.3(5) . . . . ?
C45 N5 C44 N4 0.0(7) . . . . ?
O0AA N5 C44 C35 -2.8(9) . . . . ?
C45 N5 C44 C35 177.9(5) . . . . ?
Cu3 O11 C29 C28 -20.4(8) . . . . ?
Cu3 O11 C29 C30 161.3(4) . . . . ?
C8 C9 O4 Dy1 15.8(13) . . . . ?
C10 C9 O4 Dy1 -165.8(5) . . . . ?
C32 C31 C36 C35 -2.5(7) . . . . ?
N1 C31 C36 C35 174.4(4) . . . . ?
C33 C34 C35 C36 -0.7(7) . . . . ?
C33 C34 C35 C44 174.5(4) . . . . ?
C31 C36 C35 C34 1.8(7) . . . . ?
C31 C36 C35 C44 -173.4(4) . . . . ?
N4 C44 C35 C34 -33.0(8) . . . . ?
N5 C44 C35 C34 149.3(5) . . . . ?
N4 C44 C35 C36 142.2(6) . . . . ?
N5 C44 C35 C36 -35.4(8) . . . . ?
Cu3 O12 N2 C37 -82.1(5) . . . . ?
Cu3 O12 N2 C38 98.2(4) . . . . ?
C32 C31 N1 C16 46.6(6) . . . . ?
C36 C31 N1 C16 -130.4(5) . . . . ?
C32 C31 N1 C20 -136.2(5) . . . . ?
C36 C31 N1 C20 46.8(6) . . . . ?
N5 C44 N4 O14 177.4(7) . . . . ?
C35 C44 N4 O14 -0.6(11) . . . . ?
N5 C44 N4 C46B -19.4(9) . . . . ?
C35 C44 N4 C46B 162.6(7) . . . . ?
N5 C44 N4 C46A 15.9(8) . . . . ?
C35 C44 N4 C46A -162.0(7) . . . . ?
C36 C31 C32 C33 2.0(7) . . . . ?
N1 C31 C32 C33 -174.9(4) . . . . ?
O0AA N5 C45 C49B -34.8(12) . . . . ?
C44 N5 C45 C49B 144.5(10) . . . . ?
O0AA N5 C45 C50A 33.3(10) . . . . ?
C44 N5 C45 C50A -147.4(8) . . . . ?
O0AA N5 C45 C46A 164.9(6) . . . . ?
C44 N5 C45 C46A -15.8(8) . . . . ?
O0AA N5 C45 C46B -161.4(6) . . . . ?
C44 N5 C45 C46B 17.9(7) . . . . ?
O0AA N5 C45 C50B 77.2(8) . . . . ?
C44 N5 C45 C50B -103.5(8) . . . . ?
O0AA N5 C45 C49A -75.8(7) . . . . ?
C44 N5 C45 C49A 103.5(7) . . . . ?
O14 N4 C46B C47 -35.8(14) . . . . ?
C44 N4 C46B C47 160.0(9) . . . . ?
O14 N4 C46B C45 -166.7(7) . . . . ?
C44 N4 C46B C45 29.1(9) . . . . ?
O14 N4 C46B C48A 68.0(13) . . . . ?
C44 N4 C46B C48A -96.3(11) . . . . ?
N5 C45 C46B C47 -150.6(10) . . . . ?
C50A C45 C46B C47 7(2) . . . . ?
C49A C45 C46B C47 110.1(12) . . . . ?
N5 C45 C46B N4 -26.2(8) . . . . ?
C50A C45 C46B N4 131.8(13) . . . . ?
C49A C45 C46B N4 -125.5(8) . . . . ?
N5 C45 C46B C48A 92.9(13) . . . . ?
C50A C45 C46B C48A -109.2(17) . . . . ?
C49A C45 C46B C48A -6.4(13) . . . . ?
O11 C29 C28 C27 -3.6(10) . . . . ?
C30 C29 C28 C27 174.6(6) . . . . ?
O12 N2 C37 N3 177.5(4) . . . . ?
C38 N2 C37 N3 -2.8(5) . . . . ?
O12 N2 C37 C33 -0.3(7) . . . . ?
C38 N2 C37 C33 179.4(4) . . . . ?
O13 N3 C37 N2 179.4(4) . . . . ?
C39 N3 C37 N2 -1.1(6) . . . . ?
O13 N3 C37 C33 -2.8(8) . . . . ?
C39 N3 C37 C33 176.7(4) . . . . ?
O12 N2 C38 C42 64.0(6) . . . . ?
C37 N2 C38 C42 -115.7(5) . . . . ?
O12 N2 C38 C43 -53.9(6) . . . . ?
C37 N2 C38 C43 126.4(5) . . . . ?
O12 N2 C38 C39 -175.1(4) . . . . ?
C37 N2 C38 C39 5.2(5) . . . . ?
C16 N1 C20 C19 0.0(8) . . . . ?
C31 N1 C20 C19 -177.1(5) . . . . ?
C23 C22 O8 Cu3 -5.9(10) . . . . ?
C21 C22 O8 Cu3 175.0(4) . . . . ?
C23 C24 O9 Cu3 8.9(10) . . . . ?
C25 C24 O9 Cu3 -172.9(4) . . . . ?
C3 C4 O2 Dy1 -15.7(10) . . . . ?
C5 C4 O2 Dy1 161.2(5) . . . . ?
Cu3 O10 C27 C28 15.9(8) . . . . ?
Cu3 O10 C27 C26 -164.5(5) . . . . ?
C29 C28 C27 O10 3.7(10) . . . . ?
C29 C28 C27 C26 -175.9(6) . . . . ?
F27A C26 C27 O10 119.5(11) . . . . ?
F26 C26 C27 O10 -13.6(10) . . . . ?
F28 C26 C27 O10 -127.6(7) . . . . ?
F27 C26 C27 O10 82.7(15) . . . . ?
F27A C26 C27 C28 -60.8(12) . . . . ?
F26 C26 C27 C28 166.1(7) . . . . ?
F28 C26 C27 C28 52.1(9) . . . . ?
F27 C26 C27 C28 -97.6(14) . . . . ?
C35 C34 C33 C32 0.1(7) . . . . ?
C35 C34 C33 C37 -177.2(4) . . . . ?
C31 C32 C33 C34 -0.8(6) . . . . ?
C31 C32 C33 C37 176.6(4) . . . . ?
N2 C37 C33 C34 142.8(5) . . . . ?
N3 C37 C33 C34 -34.7(7) . . . . ?
N2 C37 C33 C32 -34.7(6) . . . . ?
N3 C37 C33 C32 147.9(5) . . . . ?
N1 C20 C19 C18 -1.4(8) . . . . ?
Dy1 O7 C18 C19 -83.9(5) . . . . ?
Dy1 O7 C18 C19 84.1(5) 2_756 . . . ?
Dy1 O7 C18 C17 94.2(5) . . . . ?
Dy1 O7 C18 C17 -97.8(5) 2_756 . . . ?
C20 C19 C18 O7 180.0(5) . . . . ?
C20 C19 C18 C17 1.8(8) . . . . ?
C16 C17 C18 O7 -179.1(5) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C49B C45 C46A C47 -8(2) . . . . ?
N5 C45 C46A C47 144.9(10) . . . . ?
C50B C45 C46A C47 -116.8(13) . . . . ?
C49B C45 C46A C48B 113.6(17) . . . . ?
N5 C45 C46A C48B -93.1(11) . . . . ?
C50B C45 C46A C48B 5.3(13) . . . . ?
C49B C45 C46A N4 -131.4(15) . . . . ?
N5 C45 C46A N4 21.9(8) . . . . ?
C50B C45 C46A N4 120.3(9) . . . . ?
O14 N4 C46A C47 39.1(13) . . . . ?
C44 N4 C46A C47 -158.1(9) . . . . ?
O14 N4 C46A C45 173.1(7) . . . . ?
C44 N4 C46A C45 -24.0(9) . . . . ?
O14 N4 C46A C48B -66.0(12) . . . . ?
C44 N4 C46A C48B 96.9(10) . . . . ?
O2 C4 C3 C2 3.4(10) . . . . ?
C5 C4 C3 C2 -173.4(6) . . . . ?
Dy1 O5 C12 C13 9.3(16) . . . . ?
Dy1 O5 C12 C11 -165.9(5) . . . . ?
O5 C12 C11 F13 -114.6(10) . . . . ?
C13 C12 C11 F13 69.4(12) . . . . ?
O5 C12 C11 F14 10.3(15) . . . . ?
C13 C12 C11 F14 -165.8(11) . . . . ?
O5 C12 C11 F15 132.6(12) . . . . ?
C13 C12 C11 F15 -43.4(14) . . . . ?
O11 C29 C30 F31 63.5(7) . . . . ?
C28 C29 C30 F31 -115.0(7) . . . . ?
O11 C29 C30 F30 -55.1(8) . . . . ?
C28 C29 C30 F30 126.4(7) . . . . ?
O11 C29 C30 F29 -175.2(5) . . . . ?
C28 C29 C30 F29 6.3(8) . . . . ?
O8 C22 C23 C24 -1.8(11) . . . . ?
C21 C22 C23 C24 177.3(7) . . . . ?
O9 C24 C23 C22 -0.1(12) . . . . ?
C25 C24 C23 C22 -178.2(6) . . . . ?
C20 N1 C16 C17 1.0(8) . . . . ?
C31 N1 C16 C17 178.1(5) . . . . ?
C18 C17 C16 N1 -0.5(8) . . . . ?
Dy1 O1 C2 C3 10.7(10) . . . . ?
Dy1 O1 C2 C1 -169.2(4) . . . . ?
C4 C3 C2 O1 -1.2(10) . . . . ?
C4 C3 C2 C1 178.7(6) . . . . ?
O5 C12 C13 C14 3.6(17) . . . . ?
C11 C12 C13 C14 179.0(8) . . . . ?
Dy1 O3 C7 C8 -13.7(13) . . . . ?
Dy1 O3 C7 C6 163.5(5) . . . . ?
C9 C8 C7 O3 -4.5(14) . . . . ?
C9 C8 C7 C6 178.3(8) . . . . ?
F8 C6 C7 O3 -86.1(10) . . . . ?
F9 C6 C7 O3 160.7(8) . . . . ?
F7 C6 C7 O3 47.1(12) . . . . ?
F8 C6 C7 C8 91.4(12) . . . . ?
F9 C6 C7 C8 -21.8(11) . . . . ?
F7 C6 C7 C8 -135.4(9) . . . . ?
O13 N3 C39 C40 63.2(7) . . . . ?
C37 N3 C39 C40 -116.3(6) . . . . ?
O13 N3 C39 C41 -56.8(7) . . . . ?
C37 N3 C39 C41 123.7(5) . . . . ?
O13 N3 C39 C38 -176.3(4) . . . . ?
C37 N3 C39 C38 4.2(5) . . . . ?
N2 C38 C39 N3 -5.1(5) . . . . ?
C42 C38 C39 N3 110.2(5) . . . . ?
C43 C38 C39 N3 -121.8(5) . . . . ?
N2 C38 C39 C40 109.4(6) . . . . ?
C42 C38 C39 C40 -135.4(6) . . . . ?
C43 C38 C39 C40 -7.3(7) . . . . ?
N2 C38 C39 C41 -119.0(5) . . . . ?
C42 C38 C39 C41 -3.7(7) . . . . ?
C43 C38 C39 C41 124.4(6) . . . . ?
O4 C9 C10 F10 178.4(8) . . . . ?
C8 C9 C10 F10 -3.0(12) . . . . ?
O4 C9 C10 F12B -47.7(12) . . . . ?
C8 C9 C10 F12B 130.9(11) . . . . ?
O4 C9 C10 F11 65.2(10) . . . . ?
C8 C9 C10 F11 -116.2(9) . . . . ?
O4 C9 C10 F12A -93.0(15) . . . . ?
C8 C9 C10 F12A 85.6(16) . . . . ?
O9 C24 C25 F24 -40.3(10) . . . . ?
C23 C24 C25 F24 138.1(8) . . . . ?
O9 C24 C25 F22B 159.8(7) . . . . ?
C23 C24 C25 F22B -21.8(10) . . . . ?
O9 C24 C25 F23 70.8(8) . . . . ?
C23 C24 C25 F23 -110.8(8) . . . . ?
O9 C24 C25 F22A -154.8(7) . . . . ?
C23 C24 C25 F22A 23.7(9) . . . . ?
O8 C22 C21 F20 -177.9(6) . . . . ?
C23 C22 C21 F20 2.9(10) . . . . ?
O8 C22 C21 F21 61.3(8) . . . . ?
C23 C22 C21 F21 -117.9(8) . . . . ?
O8 C22 C21 F19 -58.1(8) . . . . ?
C23 C22 C21 F19 122.7(7) . . . . ?
O2 C4 C5 F4 -176.8(7) . . . . ?
C3 C4 C5 F4 0.4(11) . . . . ?
O2 C4 C5 F6 43.4(10) . . . . ?
C3 C4 C5 F6 -139.4(8) . . . . ?
O2 C4 C5 F5 -67.3(7) . . . . ?
C3 C4 C5 F5 109.9(7) . . . . ?
O1 C2 C1 F3 53.0(8) . . . . ?
C3 C2 C1 F3 -126.9(6) . . . . ?
O1 C2 C1 F2 -67.0(8) . . . . ?
C3 C2 C1 F2 113.1(6) . . . . ?
O1 C2 C1 F1 173.8(6) . . . . ?
C3 C2 C1 F1 -6.1(9) . . . . ?
Dy1 O6 C14 C13 -5.3(14) . . . . ?
Dy1 O6 C14 C15 179.0(5) . . . . ?
C12 C13 C14 O6 -5.6(15) . . . . ?
C12 C13 C14 C15 170.1(8) . . . . ?
F18 C15 C14 O6 -35.3(12) . . . . ?
F17 C15 C14 O6 -158.7(7) . . . . ?
F16 C15 C14 O6 82.8(9) . . . . ?
F18 C15 C14 C13 148.4(9) . . . . ?
F17 C15 C14 C13 25.1(11) . . . . ?
F16 C15 C14 C13 -93.5(10) . . . . ?

_refine_diff_density_max         1.938
_refine_diff_density_min         -1.351
_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_3Tb
_audit_block_doi                 10.5517/ccdc.csd.cc1q8f7n
_database_code_depnum_ccdc_archive 'CCDC 1587021'
_audit_update_record             
;
2017-11-22 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H72 Cu2 F60 N10 O30 Tb2'
_chemical_formula_sum            'C100 H72 Cu2 F60 N10 O30 Tb2'
_chemical_formula_weight         3478.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1720 4.1540 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.3234(10)
_cell_length_b                   15.4902(3)
_cell_length_c                   16.3818(10)
_cell_angle_alpha                67.472(5)
_cell_angle_beta                 87.281(8)
_cell_angle_gamma                65.694(6)
_cell_volume                     3245.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    11019
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             1710
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.560
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42095
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.075
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             15143
_reflns_number_gt                13148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
DFIX 1.38 0.01 C25 F22A
DFIX 1.38 0.001 C25 F22
DFIX 1.8 0.01 F23 F22A
DFIX 1.38 0.001 C11 F14
DFIX 1.38 0.01 F14A C11
DFIX 1.39 0.01 F13 C11
DFIX 1.39 0.01 C11 F15
DFIX 1.8 0.01 F13 F14A
DFIX 1.38 0.001 F15 C11
DFIX 1.38 0.01 C25 F24A
DFIX 1.38 0.001 C26 F26
DFIX 1.38 0.001 C21 F20
DELU C47 C46A C46B
DELU 0.001 0.001 C47 H47c H47d H47b H47e H47a H47f C46B C46A C48A C48B
DELU 0.001 0.001 C47 C46B C46A C48B C48A C45 C50B C49A H47a H47f H47b H47d =
 H47c H47e
DELU F15 C11
DELU 0.001 0.001 C11 F15
DELU 0.001 0.001 C11 F14A
DELU 0.001 0.001 C25 F22A
DELU F24A C25
DELU 0.001 0.001 C25 F22
DELU 0.001 0.001 C25 F24A
DELU 0.001 0.001 F26 C26
DELU F20 C21
DELU 0.001 0.001 C21 F20
ISOR 0.01 0.01 C49A
ISOR 0.01 0.01 C11
ISOR 0.001 0.001 F22 F22A
ISOR 0.01 0.01 F24A F24
ISOR 0.001 0.001 F26
ISOR 0.01 0.01 F14A
ISOR 0.001 0.001 F20
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14643
_refine_ls_number_parameters     998
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1603
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.89188(2) -0.00991(2) 0.45104(2) 0.02353(8) Uani 1 1 d . . . . .
Cu1 Cu 0.67475(4) 0.69873(4) 0.20042(3) 0.02607(13) Uani 1 1 d . . . . .
F30 F 0.5075(4) 0.9458(3) -0.0528(3) 0.0885(17) Uani 1 1 d . . . . .
F12 F 0.5451(5) 0.3278(6) 0.4493(6) 0.156(4) Uani 1 1 d . . . . .
F18 F 0.8191(4) 0.2339(4) 0.1309(3) 0.0863(15) Uani 1 1 d . . . . .
F3 F 0.8853(3) -0.3365(4) 0.4798(3) 0.0747(12) Uani 1 1 d . . . . .
F1 F 1.0228(4) -0.4107(3) 0.4440(3) 0.0848(16) Uani 1 1 d . . . . .
F10 F 0.5886(5) 0.3097(6) 0.3355(5) 0.131(3) Uani 1 1 d . . . . .
F15 F 0.5227(6) 0.0872(9) 0.3292(13) 0.278(9) Uani 1 1 d D U . . .
F2 F 1.0103(3) -0.4039(3) 0.5722(3) 0.0599(10) Uani 1 1 d . . . . .
F14 F 0.5850(8) -0.0349(10) 0.3069(7) 0.095(5) Uani 0.562(18) 1 d D . P A 2
F19 F 0.7706(3) 0.4390(4) 0.4761(3) 0.0751(13) Uani 1 1 d . . . . .
F21 F 0.7328(5) 0.5699(5) 0.5077(3) 0.103(2) Uani 1 1 d . . . . .
F7 F 0.6543(5) -0.0811(5) 0.6718(5) 0.122(3) Uani 1 1 d . . . . .
F17 F 0.6878(5) 0.2329(5) 0.0996(4) 0.112(2) Uani 1 1 d . . . . .
F25 F 0.6800(6) 0.4062(4) 0.1594(4) 0.119(2) Uani 1 1 d . . . . .
F13 F 0.5820(7) -0.0347(12) 0.4442(5) 0.211(6) Uani 1 1 d D . . . .
F11 F 0.6619(5) 0.3565(5) 0.4018(8) 0.160(4) Uani 1 1 d . . . . .
F27 F 0.6473(5) 0.4822(5) 0.0219(4) 0.0984(18) Uani 1 1 d . . . . .
F28 F 0.6347(4) 0.8844(3) -0.1085(2) 0.0695(12) Uani 1 1 d . . . . .
F4 F 1.1567(3) -0.2037(4) 0.2508(3) 0.0732(13) Uani 1 1 d . . . . .
F5 F 1.1746(4) -0.0894(5) 0.2820(4) 0.0905(18) Uani 1 1 d . . . . .
F29 F 0.5131(4) 0.8552(4) -0.1266(3) 0.0857(15) Uani 1 1 d . . . . .
F8 F 0.7655(3) -0.0819(5) 0.7452(3) 0.0921(18) Uani 1 1 d . . . . .
F16 F 0.8236(6) 0.1078(4) 0.1085(4) 0.110(2) Uani 1 1 d . . . . .
F26 F 0.5348(4) 0.5050(5) 0.1041(5) 0.1128(19) Uani 1 1 d D U . . .
F9 F 0.6241(6) 0.0358(6) 0.7028(5) 0.145(3) Uani 1 1 d . . . . .
F6 F 1.0529(5) -0.0511(5) 0.1977(4) 0.117(2) Uani 1 1 d . . . . .
O11 O 0.6474(2) 0.7809(3) 0.0742(2) 0.0300(7) Uani 1 1 d . . . . .
O13 O 0.9081(3) 0.7986(3) -0.0660(2) 0.0338(7) Uani 1 1 d . . . . .
O8 O 0.7066(3) 0.6192(3) 0.3270(2) 0.0404(8) Uani 1 1 d . . . . .
O14 O 0.6986(4) 0.7094(3) -0.1668(3) 0.0723(17) Uani 1 1 d . . . . .
O12 O 0.8042(2) 0.6899(2) 0.20747(18) 0.0216(5) Uani 1 1 d . . . . .
O4 O 0.7680(3) 0.1523(3) 0.4323(3) 0.0409(8) Uani 1 1 d . . . . .
O9 O 0.5367(2) 0.7363(3) 0.2053(2) 0.0361(8) Uani 1 1 d . . . . .
O15 O 0.9276(2) 0.3772(3) -0.1000(2) 0.0335(7) Uani 1 1 d . . . . .
O3 O 0.8127(3) -0.0312(3) 0.5780(2) 0.0424(9) Uani 1 1 d . . . . .
O7 O 0.9762(2) 0.0936(2) 0.43393(19) 0.0227(6) Uani 1 1 d . . . . .
O2 O 1.0210(3) -0.0694(2) 0.3730(2) 0.0329(7) Uani 1 1 d . . . . .
O1 O 0.9336(3) -0.1868(3) 0.4851(2) 0.0337(7) Uani 1 1 d . . . . .
O6 O 0.8446(3) 0.0838(3) 0.2953(2) 0.0377(8) Uani 1 1 d . . . . .
O10 O 0.6818(3) 0.5672(3) 0.1706(2) 0.0368(8) Uani 1 1 d . . . . .
O5 O 0.7529(3) -0.0231(3) 0.4138(3) 0.0439(9) Uani 1 1 d . . . . .
N1 N 0.9243(3) 0.3549(2) 0.2108(2) 0.0193(6) Uani 1 1 d . . . . .
N3 N 0.8778(3) 0.7971(3) 0.0076(2) 0.0219(7) Uani 1 1 d . . . . .
N5 N 0.8586(3) 0.4653(3) -0.1402(3) 0.0288(8) Uani 1 1 d . . . . .
N2 N 0.8306(2) 0.7456(2) 0.1376(2) 0.0190(6) Uani 1 1 d . . . . .
N4 N 0.7516(4) 0.6244(4) -0.1734(3) 0.0481(13) Uani 1 1 d . . . . .
C34 C 0.8483(3) 0.6284(3) -0.0215(3) 0.0203(7) Uani 1 1 d . . . . .
H34 H 0.8295 0.6895 -0.0723 0.024 Uiso 1 1 calc R U . . .
C18 C 0.9602(3) 0.1772(3) 0.3620(3) 0.0215(8) Uani 1 1 d . . . . .
C32 C 0.8989(3) 0.5342(3) 0.1383(2) 0.0188(7) Uani 1 1 d . . . . .
H32 H 0.9143 0.5323 0.1934 0.023 Uiso 1 1 calc R U . . .
C21 C 0.7017(5) 0.5241(6) 0.4733(4) 0.0615(17) Uani 1 1 d D U . . .
C35 C 0.8542(3) 0.5390(3) -0.0272(2) 0.0204(7) Uani 1 1 d . . . . .
C1 C 0.9751(5) -0.3515(5) 0.4875(4) 0.0484(14) Uani 1 1 d . . . . .
C36 C 0.8830(3) 0.4464(3) 0.0493(3) 0.0207(7) Uani 1 1 d . . . . .
H36 H 0.8882 0.3861 0.0456 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6082(7) -0.0005(7) 0.3652(6) 0.112(3) Uani 1 1 d D U . . .
C17 C 0.8946(3) 0.2754(3) 0.3578(3) 0.0254(8) Uani 1 1 d . . . . .
H17 H 0.8628 0.2811 0.4066 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7726(5) 0.1127(6) 0.2441(5) 0.0586(17) Uani 1 1 d . . . . .
C44 C 0.8224(3) 0.5433(3) -0.1125(3) 0.0261(8) Uani 1 1 d . . . . .
C41 C 0.9484(6) 0.9016(7) 0.0309(5) 0.070(2) Uani 1 1 d . . . . .
H41A H 0.9973 0.8427 0.0765 0.105 Uiso 1 1 calc R U . . .
H41B H 0.9359 0.9626 0.0408 0.105 Uiso 1 1 calc R U . . .
H41C H 0.9701 0.9091 -0.0263 0.105 Uiso 1 1 calc R U . . .
C4 C 1.0579(4) -0.1441(4) 0.3527(3) 0.0346(10) Uani 1 1 d . . . . .
C42 C 0.7272(4) 0.9127(4) 0.1422(5) 0.0496(15) Uani 1 1 d . . . . .
H42A H 0.6806 0.9224 0.0985 0.074 Uiso 1 1 calc R U . . .
H42B H 0.7235 0.9786 0.1351 0.074 Uiso 1 1 calc R U . . .
H42C H 0.7138 0.8791 0.2009 0.074 Uiso 1 1 calc R U . . .
C22 C 0.6488(4) 0.5962(4) 0.3776(3) 0.0389(11) Uani 1 1 d . . . . .
C40 C 0.7735(7) 0.9784(5) -0.0349(4) 0.076(3) Uani 1 1 d . . . . .
H40A H 0.7936 0.9928 -0.0932 0.114 Uiso 1 1 calc R U . . .
H40B H 0.7561 1.0376 -0.0208 0.114 Uiso 1 1 calc R U . . .
H40C H 0.7188 0.9629 -0.0339 0.114 Uiso 1 1 calc R U . . .
C28 C 0.5936(4) 0.6816(5) 0.0264(4) 0.0425(12) Uani 1 1 d . . . . .
H28 H 0.5568 0.6858 -0.0196 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6353(4) 0.5875(5) 0.1009(4) 0.0404(11) Uani 1 1 d . . . . .
C20 C 0.9875(3) 0.2619(3) 0.2130(3) 0.0243(8) Uani 1 1 d . . . . .
H20 H 1.0190 0.2581 0.1637 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6211(5) 0.2961(6) 0.4113(7) 0.070(2) Uani 1 1 d . . . . .
C15 C 0.7755(8) 0.1748(5) 0.1446(4) 0.076(3) Uani 1 1 d . . . . .
C6 C 0.6982(6) -0.0308(8) 0.6780(5) 0.071(2) Uani 1 1 d . . . . .
C33 C 0.8709(3) 0.6257(3) 0.0613(2) 0.0173(7) Uani 1 1 d . . . . .
C37 C 0.8613(3) 0.7204(3) 0.0690(3) 0.0189(7) Uani 1 1 d . . . . .
C16 C 0.8777(3) 0.3622(3) 0.2824(3) 0.0255(8) Uani 1 1 d . . . . .
H16 H 0.8343 0.4265 0.2801 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6934(6) 0.0912(7) 0.2635(5) 0.072(2) Uani 1 1 d . . . . .
H13 H 0.6406 0.1231 0.2199 0.087 Uiso 1 1 calc R U . . .
C38 C 0.8283(3) 0.8457(3) 0.1297(3) 0.0245(8) Uani 1 1 d . . . . .
C19 C 1.0058(3) 0.1730(3) 0.2872(3) 0.0251(8) Uani 1 1 d . . . . .
H19 H 1.0490 0.1095 0.2875 0.030 Uiso 1 1 calc R U . . .
C2 C 0.9852(4) -0.2483(4) 0.4520(3) 0.0351(10) Uani 1 1 d . . . . .
C3 C 1.0464(4) -0.2360(4) 0.3893(4) 0.0367(11) Uani 1 1 d . . . . .
H3 H 1.0806 -0.2892 0.3708 0.044 Uiso 1 1 calc R U . . .
C39 C 0.8559(4) 0.8863(3) 0.0334(3) 0.0299(9) Uani 1 1 d . . . . .
C29 C 0.6047(3) 0.7673(4) 0.0185(3) 0.0342(10) Uani 1 1 d . . . . .
C43 C 0.9015(6) 0.8210(5) 0.2040(4) 0.0573(18) Uani 1 1 d . . . . .
H43A H 0.8832 0.7889 0.2606 0.086 Uiso 1 1 calc R U . . .
H43B H 0.9033 0.8836 0.2002 0.086 Uiso 1 1 calc R U . . .
H43C H 0.9642 0.7747 0.1983 0.086 Uiso 1 1 calc R U . . .
C30 C 0.5646(5) 0.8643(5) -0.0685(4) 0.0516(15) Uani 1 1 d . . . . .
C31 C 0.9032(3) 0.4471(3) 0.1305(2) 0.0189(7) Uani 1 1 d . . . . .
C24 C 0.5040(4) 0.6940(4) 0.2731(4) 0.0431(12) Uani 1 1 d . . . . .
C26 C 0.6286(5) 0.4934(7) 0.0967(6) 0.0760(19) Uani 1 1 d D U . . .
C5 C 1.1181(5) -0.1295(6) 0.2770(5) 0.0572(17) Uani 1 1 d . . . . .
C7 C 0.7305(5) 0.0241(7) 0.5925(5) 0.0575(17) Uani 1 1 d . . . . .
C23 C 0.5522(4) 0.6267(4) 0.3579(4) 0.0478(14) Uani 1 1 d . . . . .
H23 H 0.5182 0.6018 0.4023 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6926(5) 0.1823(6) 0.4651(5) 0.0567(16) Uani 1 1 d . . . . .
C8 C 0.6676(5) 0.1243(7) 0.5418(5) 0.0655(19) Uani 1 1 d . . . . .
H8 H 0.6075 0.1534 0.5593 0.079 Uiso 1 1 calc R U . . .
C12 C 0.6914(6) 0.0205(7) 0.3498(5) 0.069(2) Uani 1 1 d . . . . .
C25 C 0.3962(5) 0.7243(6) 0.2558(5) 0.0744(16) Uani 1 1 d D U . . .
F20 F 0.6392(3) 0.4948(4) 0.5284(3) 0.0758(12) Uani 1 1 d D U . . .
F23 F 0.3466(3) 0.8147(4) 0.2072(4) 0.112(2) Uani 1 1 d D . . . .
F24 F 0.3618(8) 0.6629(11) 0.3041(10) 0.070(5) Uani 0.44(2) 1 d . U P B 1
F22 F 0.3899(14) 0.6445(11) 0.2421(16) 0.117(4) Uani 0.374(16) 1 d D U P B 2
C45 C 0.8055(4) 0.4961(4) -0.2288(3) 0.0404(10) Uani 1 1 d . U . . .
C46B C 0.7144(9) 0.5883(10) -0.2385(8) 0.048(2) Uani 0.5 1 d . U P C 1
C48A C 0.8169(14) 0.6668(10) -0.3200(8) 0.073(3) Uani 0.5 1 d . U P C 2
H48A H 0.7984 0.7340 -0.3200 0.110 Uiso 0.5 1 calc R U P C 2
H48B H 0.8059 0.6734 -0.3797 0.110 Uiso 0.5 1 calc R U P C 2
H48C H 0.8841 0.6249 -0.2974 0.110 Uiso 0.5 1 calc R U P C 2
C49A C 0.8796(11) 0.5230(12) -0.2936(8) 0.052(3) Uani 0.48(2) 1 d . U P C 1
H49A H 0.8819 0.5843 -0.2944 0.078 Uiso 0.48(2) 1 calc R U P C 1
H49B H 0.8590 0.5344 -0.3528 0.078 Uiso 0.48(2) 1 calc R U P C 1
H49C H 0.9427 0.4666 -0.2729 0.078 Uiso 0.48(2) 1 calc R U P C 1
C47 C 0.6653(7) 0.6770(6) -0.3172(6) 0.092(3) Uani 1 1 d . U . . .
H47A H 0.6085 0.7240 -0.3036 0.138 Uiso 0.27(14) 1 calc R U P C 1
H47B H 0.7070 0.7102 -0.3416 0.138 Uiso 0.27(14) 1 calc R U P C 1
H47C H 0.6469 0.6570 -0.3599 0.138 Uiso 0.27(14) 1 calc R U P C 1
H47D H 0.6716 0.6708 -0.3735 0.138 Uiso 0.73(14) 1 calc R U P C 2
H47E H 0.6196 0.6518 -0.2880 0.138 Uiso 0.73(14) 1 calc R U P C 2
H47F H 0.6430 0.7482 -0.3267 0.138 Uiso 0.73(14) 1 calc R U P C 2
C48B C 0.6292(11) 0.5589(17) -0.2031(13) 0.085(4) Uani 0.5 1 d . U P C 1
H48D H 0.6514 0.5020 -0.1459 0.128 Uiso 0.5 1 calc R U P C 1
H48E H 0.6069 0.5395 -0.2442 0.128 Uiso 0.5 1 calc R U P C 1
H48F H 0.5772 0.6172 -0.1977 0.128 Uiso 0.5 1 calc R U P C 1
C46A C 0.7580(11) 0.6170(9) -0.2620(7) 0.0466(19) Uani 0.5 1 d . U P C 2
C50A C 0.7973(10) 0.4079(9) -0.2414(9) 0.044(4) Uani 0.461(18) 1 d . . P C 1
H50A H 0.8607 0.3545 -0.2350 0.065 Uiso 0.461(18) 1 calc R U P C 1
H50B H 0.7645 0.4325 -0.2998 0.065 Uiso 0.461(18) 1 calc R U P C 1
H50C H 0.7614 0.3807 -0.1973 0.065 Uiso 0.461(18) 1 calc R U P C 1
C50B C 0.7315(11) 0.4512(12) -0.1997(12) 0.074(5) Uani 0.539(18) 1 d . U P C 2
H50D H 0.7640 0.3771 -0.1751 0.111 Uiso 0.539(18) 1 calc R U P C 2
H50E H 0.6859 0.4747 -0.2503 0.111 Uiso 0.539(18) 1 calc R U P C 2
H50F H 0.6980 0.4737 -0.1554 0.111 Uiso 0.539(18) 1 calc R U P C 2
C49B C 0.8671(12) 0.4534(12) -0.2867(9) 0.073(7) Uani 0.52(2) 1 d . . P C 2
H49D H 0.9245 0.4642 -0.2877 0.109 Uiso 0.52(2) 1 calc R U P C 2
H49E H 0.8331 0.4870 -0.3459 0.109 Uiso 0.52(2) 1 calc R U P C 2
H49F H 0.8843 0.3807 -0.2646 0.109 Uiso 0.52(2) 1 calc R U P C 2
F24A F 0.3575(6) 0.7124(10) 0.3363(6) 0.085(4) Uani 0.56(2) 1 d D U P B 2
F22A F 0.3852(9) 0.6969(10) 0.1869(9) 0.129(4) Uani 0.626(16) 1 d D U P B 1
F14A F 0.6378(13) -0.1016(11) 0.3738(14) 0.143(7) Uani 0.438(18) 1 d D U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O3 2.339(4) . ?
Tb1 O5 2.351(4) . ?
Tb1 O4 2.356(4) . ?
Tb1 O2 2.358(3) . ?
Tb1 O6 2.370(3) . ?
Tb1 O7 2.376(3) . ?
Tb1 O1 2.377(3) . ?
Tb1 O7 2.377(3) 2_756 ?
Tb1 Tb1 3.9199(5) 2_756 ?
Cu1 O8 1.923(3) . ?
Cu1 O11 1.923(3) . ?
Cu1 O12 1.937(3) . ?
Cu1 O9 1.955(3) . ?
Cu1 O10 2.231(4) . ?
F30 C30 1.321(8) . ?
F12 C10 1.296(10) . ?
F18 C15 1.291(9) . ?
F3 C1 1.302(8) . ?
F1 C1 1.335(7) . ?
F10 C10 1.268(11) . ?
F15 C11 1.3797(10) . ?
F2 C1 1.312(8) . ?
F14 C11 1.3785(10) . ?
F19 C21 1.290(9) . ?
F21 C21 1.289(9) . ?
F7 C6 1.251(10) . ?
F17 C15 1.322(10) . ?
F25 C26 1.280(10) . ?
F13 C11 1.311(8) . ?
F11 C10 1.285(11) . ?
F27 C26 1.305(9) . ?
F28 C30 1.316(8) . ?
F4 C5 1.285(7) . ?
F5 C5 1.276(7) . ?
F29 C30 1.346(8) . ?
F8 C6 1.292(9) . ?
F16 C15 1.330(10) . ?
F26 C26 1.3790(10) . ?
F9 C6 1.353(11) . ?
F6 C5 1.442(10) . ?
O11 C29 1.274(6) . ?
O13 N3 1.266(5) . ?
O8 C22 1.251(6) . ?
O14 N4 1.276(6) . ?
O12 N2 1.306(4) . ?
O4 C9 1.236(8) . ?
O9 C24 1.255(6) . ?
O15 N5 1.266(5) . ?
O3 C7 1.271(8) . ?
O7 C18 1.312(5) . ?
O7 Tb1 2.377(3) 2_756 ?
O2 C4 1.228(6) . ?
O1 C2 1.250(6) . ?
O6 C14 1.230(8) . ?
O10 C27 1.235(7) . ?
O5 C12 1.212(9) . ?
N1 C20 1.353(5) . ?
N1 C16 1.362(5) . ?
N1 C31 1.447(5) . ?
N3 C37 1.340(5) . ?
N3 C39 1.502(5) . ?
N5 C44 1.348(5) . ?
N5 C45 1.503(6) . ?
N2 C37 1.330(5) . ?
N2 C38 1.492(5) . ?
N4 C44 1.331(6) . ?
N4 C46A 1.495(11) . ?
N4 C46B 1.596(11) . ?
C34 C35 1.390(5) . ?
C34 C33 1.395(5) . ?
C34 H34 0.9300 . ?
C18 C19 1.393(6) . ?
C18 C17 1.413(6) . ?
C32 C31 1.377(5) . ?
C32 C33 1.402(5) . ?
C32 H32 0.9300 . ?
C21 F20 1.3789(10) . ?
C21 C22 1.547(8) . ?
C35 C36 1.407(5) . ?
C35 C44 1.470(5) . ?
C1 C2 1.549(7) . ?
C36 C31 1.385(5) . ?
C36 H36 0.9300 . ?
C11 F14A 1.390(9) . ?
C11 C12 1.429(12) . ?
C17 C16 1.368(6) . ?
C17 H17 0.9300 . ?
C14 C13 1.380(11) . ?
C14 C15 1.552(10) . ?
C41 C39 1.526(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C4 C3 1.400(7) . ?
C4 C5 1.513(8) . ?
C42 C38 1.526(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C22 C23 1.368(8) . ?
C40 C39 1.519(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C28 C29 1.363(8) . ?
C28 C27 1.403(8) . ?
C28 H28 0.9300 . ?
C27 C26 1.530(9) . ?
C20 C19 1.373(6) . ?
C20 H20 0.9300 . ?
C10 C9 1.547(10) . ?
C6 C7 1.517(10) . ?
C33 C37 1.467(5) . ?
C16 H16 0.9300 . ?
C13 C12 1.426(12) . ?
C13 H13 0.9300 . ?
C38 C43 1.518(7) . ?
C38 C39 1.567(6) . ?
C19 H19 0.9300 . ?
C2 C3 1.371(8) . ?
C3 H3 0.9300 . ?
C29 C30 1.531(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C24 C23 1.384(8) . ?
C24 C25 1.526(9) . ?
C7 C8 1.373(11) . ?
C23 H23 0.9300 . ?
C9 C8 1.381(11) . ?
C8 H8 0.9300 . ?
C25 F23 1.224(9) . ?
C25 F24 1.267(11) . ?
C25 F22 1.3795(10) . ?
C25 F22A 1.390(8) . ?
C25 F24A 1.397(8) . ?
C45 C49B 1.451(13) . ?
C45 C46B 1.490(12) . ?
C45 C50A 1.511(12) . ?
C45 C50B 1.531(16) . ?
C45 C46A 1.571(13) . ?
C45 C49A 1.590(16) . ?
C46B C47 1.415(14) . ?
C46B C48B 1.57(2) . ?
C48A C46A 1.50(2) . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C49A H49A 0.9600 . ?
C49A H49B 0.9600 . ?
C49A H49C 0.9600 . ?
C47 C46A 1.446(14) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 H47D 0.9600 . ?
C47 H47E 0.9600 . ?
C47 H47F 0.9600 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 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
O3 Tb1 O5 74.05(13) . . ?
O3 Tb1 O4 71.90(14) . . ?
O5 Tb1 O4 77.52(15) . . ?
O3 Tb1 O2 151.98(13) . . ?
O5 Tb1 O2 113.58(13) . . ?
O4 Tb1 O2 135.30(12) . . ?
O3 Tb1 O6 135.89(13) . . ?
O5 Tb1 O6 71.88(13) . . ?
O4 Tb1 O6 74.05(14) . . ?
O2 Tb1 O6 69.64(13) . . ?
O3 Tb1 O7 113.28(12) . . ?
O5 Tb1 O7 148.91(13) . . ?
O4 Tb1 O7 76.62(12) . . ?
O2 Tb1 O7 74.87(11) . . ?
O6 Tb1 O7 84.60(11) . . ?
O3 Tb1 O1 86.42(14) . . ?
O5 Tb1 O1 71.99(14) . . ?
O4 Tb1 O1 146.48(13) . . ?
O2 Tb1 O1 71.72(12) . . ?
O6 Tb1 O1 108.36(13) . . ?
O7 Tb1 O1 136.53(11) . . ?
O3 Tb1 O7 78.73(12) . 2_756 ?
O5 Tb1 O7 140.59(12) . 2_756 ?
O4 Tb1 O7 120.02(12) . 2_756 ?
O2 Tb1 O7 79.86(11) . 2_756 ?
O6 Tb1 O7 143.96(11) . 2_756 ?
O7 Tb1 O7 68.89(11) . 2_756 ?
O1 Tb1 O7 78.45(11) . 2_756 ?
O3 Tb1 Tb1 96.95(10) . 2_756 ?
O5 Tb1 Tb1 170.99(10) . 2_756 ?
O4 Tb1 Tb1 99.39(10) . 2_756 ?
O2 Tb1 Tb1 74.63(9) . 2_756 ?
O6 Tb1 Tb1 115.67(9) . 2_756 ?
O7 Tb1 Tb1 34.45(7) . 2_756 ?
O1 Tb1 Tb1 108.57(9) . 2_756 ?
O7 Tb1 Tb1 34.44(7) 2_756 2_756 ?
O8 Cu1 O11 177.14(15) . . ?
O8 Cu1 O12 84.17(14) . . ?
O11 Cu1 O12 93.27(13) . . ?
O8 Cu1 O9 92.69(15) . . ?
O11 Cu1 O9 89.45(14) . . ?
O12 Cu1 O9 164.66(14) . . ?
O8 Cu1 O10 94.08(16) . . ?
O11 Cu1 O10 87.92(14) . . ?
O12 Cu1 O10 108.11(13) . . ?
O9 Cu1 O10 87.06(15) . . ?
C29 O11 Cu1 124.6(3) . . ?
C22 O8 Cu1 124.4(4) . . ?
N2 O12 Cu1 119.0(2) . . ?
C9 O4 Tb1 135.3(5) . . ?
C24 O9 Cu1 122.9(3) . . ?
C7 O3 Tb1 132.2(4) . . ?
C18 O7 Tb1 122.7(2) . . ?
C18 O7 Tb1 125.3(3) . 2_756 ?
Tb1 O7 Tb1 111.11(11) . 2_756 ?
C4 O2 Tb1 135.6(3) . . ?
C2 O1 Tb1 133.4(3) . . ?
C14 O6 Tb1 134.8(4) . . ?
C27 O10 Cu1 118.0(4) . . ?
C12 O5 Tb1 136.1(5) . . ?
C20 N1 C16 120.6(3) . . ?
C20 N1 C31 119.8(3) . . ?
C16 N1 C31 119.6(3) . . ?
O13 N3 C37 125.9(3) . . ?
O13 N3 C39 121.0(3) . . ?
C37 N3 C39 113.1(3) . . ?
O15 N5 C44 127.0(4) . . ?
O15 N5 C45 122.4(4) . . ?
C44 N5 C45 110.6(4) . . ?
O12 N2 C37 124.9(3) . . ?
O12 N2 C38 120.6(3) . . ?
C37 N2 C38 114.4(3) . . ?
O14 N4 C44 126.1(4) . . ?
O14 N4 C46A 120.9(6) . . ?
C44 N4 C46A 111.0(6) . . ?
O14 N4 C46B 120.6(6) . . ?
C44 N4 C46B 109.7(5) . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
O7 C18 C19 121.9(4) . . ?
O7 C18 C17 120.7(4) . . ?
C19 C18 C17 117.5(4) . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
F21 C21 F19 111.1(6) . . ?
F21 C21 F20 106.2(5) . . ?
F19 C21 F20 105.3(5) . . ?
F21 C21 C22 111.7(6) . . ?
F19 C21 C22 111.9(5) . . ?
F20 C21 C22 110.3(5) . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 C44 119.7(3) . . ?
C36 C35 C44 119.6(4) . . ?
F3 C1 F2 108.0(5) . . ?
F3 C1 F1 107.2(5) . . ?
F2 C1 F1 107.7(6) . . ?
F3 C1 C2 111.9(5) . . ?
F2 C1 C2 109.9(5) . . ?
F1 C1 C2 111.9(5) . . ?
C31 C36 C35 118.4(3) . . ?
C31 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
F13 C11 F14 113.4(8) . . ?
F13 C11 F15 95.4(11) . . ?
F14 C11 F15 87.4(11) . . ?
F13 C11 F14A 83.4(7) . . ?
F15 C11 F14A 132.7(13) . . ?
F13 C11 C12 124.0(8) . . ?
F14 C11 C12 115.1(8) . . ?
F15 C11 C12 112.9(9) . . ?
F14A C11 C12 106.3(10) . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
O6 C14 C13 128.0(7) . . ?
O6 C14 C15 115.3(7) . . ?
C13 C14 C15 116.6(7) . . ?
N4 C44 N5 109.5(4) . . ?
N4 C44 C35 125.0(4) . . ?
N5 C44 C35 125.5(4) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 C4 C3 127.1(5) . . ?
O2 C4 C5 114.1(5) . . ?
C3 C4 C5 118.7(5) . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C22 C23 128.7(5) . . ?
O8 C22 C21 110.1(5) . . ?
C23 C22 C21 121.2(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C29 C28 C27 122.9(5) . . ?
C29 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
O10 C27 C28 128.9(5) . . ?
O10 C27 C26 113.2(6) . . ?
C28 C27 C26 117.8(5) . . ?
N1 C20 C19 120.8(4) . . ?
N1 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
F10 C10 F11 109.7(10) . . ?
F10 C10 F12 104.8(8) . . ?
F11 C10 F12 106.3(9) . . ?
F10 C10 C9 111.8(7) . . ?
F11 C10 C9 110.4(6) . . ?
F12 C10 C9 113.5(8) . . ?
F18 C15 F17 107.4(6) . . ?
F18 C15 F16 106.1(9) . . ?
F17 C15 F16 107.9(6) . . ?
F18 C15 C14 115.1(6) . . ?
F17 C15 C14 111.8(8) . . ?
F16 C15 C14 108.2(6) . . ?
F7 C6 F8 113.2(8) . . ?
F7 C6 F9 95.8(7) . . ?
F8 C6 F9 105.3(7) . . ?
F7 C6 C7 115.7(7) . . ?
F8 C6 C7 112.9(6) . . ?
F9 C6 C7 112.2(8) . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 C37 120.0(3) . . ?
C32 C33 C37 119.1(3) . . ?
N2 C37 N3 108.9(3) . . ?
N2 C37 C33 124.9(3) . . ?
N3 C37 C33 126.1(3) . . ?
N1 C16 C17 120.3(4) . . ?
N1 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C14 C13 C12 120.7(7) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N2 C38 C43 107.0(4) . . ?
N2 C38 C42 108.2(4) . . ?
C43 C38 C42 109.8(5) . . ?
N2 C38 C39 101.3(3) . . ?
C43 C38 C39 114.8(4) . . ?
C42 C38 C39 114.8(4) . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
O1 C2 C3 129.3(5) . . ?
O1 C2 C1 113.4(5) . . ?
C3 C2 C1 117.2(5) . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
N3 C39 C40 106.2(4) . . ?
N3 C39 C41 106.5(4) . . ?
C40 C39 C41 112.6(6) . . ?
N3 C39 C38 101.9(3) . . ?
C40 C39 C38 114.6(5) . . ?
C41 C39 C38 113.7(5) . . ?
O11 C29 C28 129.3(5) . . ?
O11 C29 C30 110.9(5) . . ?
C28 C29 C30 119.8(5) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F28 C30 F30 107.2(6) . . ?
F28 C30 F29 107.5(5) . . ?
F30 C30 F29 107.5(5) . . ?
F28 C30 C29 111.2(5) . . ?
F30 C30 C29 110.8(5) . . ?
F29 C30 C29 112.5(6) . . ?
C32 C31 C36 122.4(3) . . ?
C32 C31 N1 118.6(3) . . ?
C36 C31 N1 118.9(3) . . ?
O9 C24 C23 128.6(5) . . ?
O9 C24 C25 112.9(5) . . ?
C23 C24 C25 118.4(5) . . ?
F25 C26 F27 106.7(7) . . ?
F25 C26 F26 104.8(7) . . ?
F27 C26 F26 105.3(6) . . ?
F25 C26 C27 115.9(6) . . ?
F27 C26 C27 114.9(7) . . ?
F26 C26 C27 108.4(6) . . ?
F5 C5 F4 113.3(6) . . ?
F5 C5 F6 101.5(6) . . ?
F4 C5 F6 99.4(6) . . ?
F5 C5 C4 115.1(6) . . ?
F4 C5 C4 117.4(5) . . ?
F6 C5 C4 107.2(5) . . ?
O3 C7 C8 129.5(7) . . ?
O3 C7 C6 114.1(7) . . ?
C8 C7 C6 116.4(7) . . ?
C22 C23 C24 121.3(5) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
O4 C9 C8 126.4(7) . . ?
O4 C9 C10 114.4(7) . . ?
C8 C9 C10 119.1(6) . . ?
C7 C8 C9 120.6(7) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
O5 C12 C13 126.7(7) . . ?
O5 C12 C11 115.2(8) . . ?
C13 C12 C11 118.1(7) . . ?
F23 C25 F24 123.7(8) . . ?
F23 C25 F22 121.3(11) . . ?
F23 C25 F22A 88.6(7) . . ?
F24 C25 F22A 87.9(12) . . ?
F23 C25 F24A 103.7(7) . . ?
F22 C25 F24A 99.2(14) . . ?
F23 C25 C24 115.9(6) . . ?
F24 C25 C24 118.9(8) . . ?
F22 C25 C24 105.9(10) . . ?
F22A C25 C24 106.1(7) . . ?
F24A C25 C24 109.0(7) . . ?
C49B C45 N5 113.4(6) . . ?
C46B C45 N5 104.8(5) . . ?
C46B C45 C50A 117.7(8) . . ?
N5 C45 C50A 113.9(6) . . ?
C49B C45 C50B 111.7(11) . . ?
N5 C45 C50B 101.1(7) . . ?
C49B C45 C46A 116.5(9) . . ?
N5 C45 C46A 100.6(5) . . ?
C50B C45 C46A 112.0(9) . . ?
C46B C45 C49A 113.3(10) . . ?
N5 C45 C49A 100.5(6) . . ?
C50A C45 C49A 105.4(9) . . ?
C47 C46B C45 127.6(11) . . ?
C47 C46B C48B 100.3(12) . . ?
C45 C46B C48B 112.4(12) . . ?
C47 C46B N4 107.4(9) . . ?
C45 C46B N4 97.8(7) . . ?
C48B C46B N4 111.1(10) . . ?
C46A C48A H48A 109.5 . . ?
C46A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C46A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C45 C49A H49A 109.5 . . ?
C45 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C45 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C46B C47 H47A 109.5 . . ?
C46B C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46B C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46A C47 H47D 109.5 . . ?
C46A C47 H47E 109.5 . . ?
H47D C47 H47E 109.5 . . ?
C46A C47 H47F 109.5 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
C46B C48B H48D 109.5 . . ?
C46B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C46B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47 C46A N4 111.3(10) . . ?
C47 C46A C48A 100.5(11) . . ?
N4 C46A C48A 114.1(11) . . ?
C47 C46A C45 119.5(10) . . ?
N4 C46A C45 98.7(7) . . ?
C48A C46A C45 113.5(10) . . ?
C45 C50A H50A 109.5 . . ?
C45 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C45 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C45 C50B H50D 109.5 . . ?
C45 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C45 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C45 C49B H49D 109.5 . . ?
C45 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C45 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 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
Cu1 O12 N2 C37 -81.7(4) . . . . ?
Cu1 O12 N2 C38 98.5(4) . . . . ?
Tb1 O7 C18 C19 -85.1(5) . . . . ?
Tb1 O7 C18 C19 83.1(5) 2_756 . . . ?
Tb1 O7 C18 C17 94.4(4) . . . . ?
Tb1 O7 C18 C17 -97.5(4) 2_756 . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C33 C34 C35 C44 174.6(4) . . . . ?
C34 C35 C36 C31 1.3(6) . . . . ?
C44 C35 C36 C31 -173.5(4) . . . . ?
O7 C18 C17 C16 -179.6(4) . . . . ?
C19 C18 C17 C16 -0.1(7) . . . . ?
Tb1 O6 C14 C13 -5.2(12) . . . . ?
Tb1 O6 C14 C15 179.4(4) . . . . ?
O14 N4 C44 N5 176.5(6) . . . . ?
C46A N4 C44 N5 -19.6(9) . . . . ?
C46B N4 C44 N5 18.0(9) . . . . ?
O14 N4 C44 C35 -2.0(10) . . . . ?
C46A N4 C44 C35 161.9(8) . . . . ?
C46B N4 C44 C35 -160.5(7) . . . . ?
O15 N5 C44 N4 178.8(5) . . . . ?
C45 N5 C44 N4 -1.0(6) . . . . ?
O15 N5 C44 C35 -2.7(8) . . . . ?
C45 N5 C44 C35 177.5(5) . . . . ?
C34 C35 C44 N4 -31.9(7) . . . . ?
C36 C35 C44 N4 143.0(5) . . . . ?
C34 C35 C44 N5 149.9(5) . . . . ?
C36 C35 C44 N5 -35.2(7) . . . . ?
Tb1 O2 C4 C3 -16.3(9) . . . . ?
Tb1 O2 C4 C5 160.9(4) . . . . ?
Cu1 O8 C22 C23 -5.3(9) . . . . ?
Cu1 O8 C22 C21 175.1(4) . . . . ?
F21 C21 C22 O8 64.8(7) . . . . ?
F19 C21 C22 O8 -60.5(7) . . . . ?
F20 C21 C22 O8 -177.4(5) . . . . ?
F21 C21 C22 C23 -114.8(7) . . . . ?
F19 C21 C22 C23 119.9(6) . . . . ?
F20 C21 C22 C23 3.0(9) . . . . ?
Cu1 O10 C27 C28 15.2(8) . . . . ?
Cu1 O10 C27 C26 -168.1(4) . . . . ?
C29 C28 C27 O10 4.3(10) . . . . ?
C29 C28 C27 C26 -172.2(5) . . . . ?
C16 N1 C20 C19 0.3(7) . . . . ?
C31 N1 C20 C19 -177.5(4) . . . . ?
O6 C14 C15 F18 -35.0(11) . . . . ?
C13 C14 C15 F18 149.0(8) . . . . ?
O6 C14 C15 F17 -157.9(6) . . . . ?
C13 C14 C15 F17 26.1(10) . . . . ?
O6 C14 C15 F16 83.4(9) . . . . ?
C13 C14 C15 F16 -92.6(10) . . . . ?
C35 C34 C33 C32 -0.3(6) . . . . ?
C35 C34 C33 C37 -177.6(4) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C31 C32 C33 C37 177.0(4) . . . . ?
O12 N2 C37 N3 177.1(3) . . . . ?
C38 N2 C37 N3 -3.1(5) . . . . ?
O12 N2 C37 C33 -0.4(6) . . . . ?
C38 N2 C37 C33 179.5(4) . . . . ?
O13 N3 C37 N2 179.6(4) . . . . ?
C39 N3 C37 N2 -0.8(5) . . . . ?
O13 N3 C37 C33 -3.0(7) . . . . ?
C39 N3 C37 C33 176.6(4) . . . . ?
C34 C33 C37 N2 142.7(4) . . . . ?
C32 C33 C37 N2 -34.6(6) . . . . ?
C34 C33 C37 N3 -34.3(6) . . . . ?
C32 C33 C37 N3 148.4(4) . . . . ?
C20 N1 C16 C17 0.2(7) . . . . ?
C31 N1 C16 C17 178.0(4) . . . . ?
C18 C17 C16 N1 -0.3(7) . . . . ?
O6 C14 C13 C12 -6.0(14) . . . . ?
C15 C14 C13 C12 169.4(7) . . . . ?
O12 N2 C38 C43 64.6(5) . . . . ?
C37 N2 C38 C43 -115.3(5) . . . . ?
O12 N2 C38 C42 -53.7(5) . . . . ?
C37 N2 C38 C42 126.4(4) . . . . ?
O12 N2 C38 C39 -174.8(3) . . . . ?
C37 N2 C38 C39 5.3(5) . . . . ?
N1 C20 C19 C18 -0.7(7) . . . . ?
O7 C18 C19 C20 -179.9(4) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
Tb1 O1 C2 C3 9.2(8) . . . . ?
Tb1 O1 C2 C1 -169.6(4) . . . . ?
F3 C1 C2 O1 52.8(7) . . . . ?
F2 C1 C2 O1 -67.2(7) . . . . ?
F1 C1 C2 O1 173.2(5) . . . . ?
F3 C1 C2 C3 -126.1(6) . . . . ?
F2 C1 C2 C3 113.9(6) . . . . ?
F1 C1 C2 C3 -5.7(8) . . . . ?
O1 C2 C3 C4 0.0(9) . . . . ?
C1 C2 C3 C4 178.7(5) . . . . ?
O2 C4 C3 C2 3.3(9) . . . . ?
C5 C4 C3 C2 -173.8(6) . . . . ?
O13 N3 C39 C40 63.3(6) . . . . ?
C37 N3 C39 C40 -116.3(5) . . . . ?
O13 N3 C39 C41 -57.0(6) . . . . ?
C37 N3 C39 C41 123.4(5) . . . . ?
O13 N3 C39 C38 -176.4(4) . . . . ?
C37 N3 C39 C38 3.9(5) . . . . ?
N2 C38 C39 N3 -5.0(4) . . . . ?
C43 C38 C39 N3 109.9(5) . . . . ?
C42 C38 C39 N3 -121.4(4) . . . . ?
N2 C38 C39 C40 109.2(5) . . . . ?
C43 C38 C39 C40 -135.9(6) . . . . ?
C42 C38 C39 C40 -7.1(6) . . . . ?
N2 C38 C39 C41 -119.2(5) . . . . ?
C43 C38 C39 C41 -4.4(6) . . . . ?
C42 C38 C39 C41 124.4(5) . . . . ?
Cu1 O11 C29 C28 -20.7(7) . . . . ?
Cu1 O11 C29 C30 161.0(3) . . . . ?
C27 C28 C29 O11 -3.7(9) . . . . ?
C27 C28 C29 C30 174.5(5) . . . . ?
O11 C29 C30 F28 63.7(6) . . . . ?
C28 C29 C30 F28 -114.7(6) . . . . ?
O11 C29 C30 F30 -55.3(7) . . . . ?
C28 C29 C30 F30 126.2(6) . . . . ?
O11 C29 C30 F29 -175.6(5) . . . . ?
C28 C29 C30 F29 5.9(8) . . . . ?
C33 C32 C31 C36 1.5(6) . . . . ?
C33 C32 C31 N1 -175.0(3) . . . . ?
C35 C36 C31 C32 -2.0(6) . . . . ?
C35 C36 C31 N1 174.5(4) . . . . ?
C20 N1 C31 C32 -136.4(4) . . . . ?
C16 N1 C31 C32 45.9(5) . . . . ?
C20 N1 C31 C36 47.0(6) . . . . ?
C16 N1 C31 C36 -130.7(4) . . . . ?
Cu1 O9 C24 C23 9.5(9) . . . . ?
Cu1 O9 C24 C25 -171.0(4) . . . . ?
O10 C27 C26 F25 -7.6(9) . . . . ?
C28 C27 C26 F25 169.5(7) . . . . ?
O10 C27 C26 F27 -132.9(7) . . . . ?
C28 C27 C26 F27 44.2(8) . . . . ?
O10 C27 C26 F26 109.8(7) . . . . ?
C28 C27 C26 F26 -73.2(8) . . . . ?
O2 C4 C5 F5 44.6(9) . . . . ?
C3 C4 C5 F5 -137.9(7) . . . . ?
O2 C4 C5 F4 -178.2(6) . . . . ?
C3 C4 C5 F4 -0.7(10) . . . . ?
O2 C4 C5 F6 -67.5(7) . . . . ?
C3 C4 C5 F6 110.0(6) . . . . ?
Tb1 O3 C7 C8 -12.7(11) . . . . ?
Tb1 O3 C7 C6 166.2(4) . . . . ?
F7 C6 C7 O3 -87.1(9) . . . . ?
F8 C6 C7 O3 45.5(10) . . . . ?
F9 C6 C7 O3 164.3(7) . . . . ?
F7 C6 C7 C8 91.9(10) . . . . ?
F8 C6 C7 C8 -135.4(8) . . . . ?
F9 C6 C7 C8 -16.6(10) . . . . ?
O8 C22 C23 C24 -1.7(10) . . . . ?
C21 C22 C23 C24 177.8(6) . . . . ?
O9 C24 C23 C22 -0.8(11) . . . . ?
C25 C24 C23 C22 179.8(6) . . . . ?
Tb1 O4 C9 C8 15.7(11) . . . . ?
Tb1 O4 C9 C10 -163.3(5) . . . . ?
F10 C10 C9 O4 65.4(9) . . . . ?
F11 C10 C9 O4 -57.1(11) . . . . ?
F12 C10 C9 O4 -176.3(8) . . . . ?
F10 C10 C9 C8 -113.7(9) . . . . ?
F11 C10 C9 C8 123.9(9) . . . . ?
F12 C10 C9 C8 4.6(12) . . . . ?
O3 C7 C8 C9 -4.2(12) . . . . ?
C6 C7 C8 C9 176.9(7) . . . . ?
O4 C9 C8 C7 3.0(12) . . . . ?
C10 C9 C8 C7 -178.0(7) . . . . ?
Tb1 O5 C12 C13 10.7(13) . . . . ?
Tb1 O5 C12 C11 -167.4(5) . . . . ?
C14 C13 C12 O5 3.4(14) . . . . ?
C14 C13 C12 C11 -178.6(8) . . . . ?
F13 C11 C12 O5 21.4(14) . . . . ?
F14 C11 C12 O5 -126.3(10) . . . . ?
F15 C11 C12 O5 135.4(12) . . . . ?
F14A C11 C12 O5 -71.6(12) . . . . ?
F13 C11 C12 C13 -156.9(10) . . . . ?
F14 C11 C12 C13 55.4(12) . . . . ?
F15 C11 C12 C13 -42.8(14) . . . . ?
F14A C11 C12 C13 110.1(12) . . . . ?
O9 C24 C25 F23 -38.8(9) . . . . ?
C23 C24 C25 F23 140.8(7) . . . . ?
O9 C24 C25 F24 154.4(11) . . . . ?
C23 C24 C25 F24 -26.1(14) . . . . ?
O9 C24 C25 F22 98.9(12) . . . . ?
C23 C24 C25 F22 -81.6(12) . . . . ?
O9 C24 C25 F22A 57.7(9) . . . . ?
C23 C24 C25 F22A -122.8(9) . . . . ?
O9 C24 C25 F24A -155.2(9) . . . . ?
C23 C24 C25 F24A 24.3(11) . . . . ?
O15 N5 C45 C49B -35.4(11) . . . . ?
C44 N5 C45 C49B 144.4(10) . . . . ?
O15 N5 C45 C46B 163.1(8) . . . . ?
C44 N5 C45 C46B -17.1(9) . . . . ?
O15 N5 C45 C50A 33.1(9) . . . . ?
C44 N5 C45 C50A -147.1(7) . . . . ?
O15 N5 C45 C50B 84.2(8) . . . . ?
C44 N5 C45 C50B -96.0(8) . . . . ?
O15 N5 C45 C46A -160.6(7) . . . . ?
C44 N5 C45 C46A 19.2(8) . . . . ?
O15 N5 C45 C49A -79.1(8) . . . . ?
C44 N5 C45 C49A 100.7(7) . . . . ?
N5 C45 C46B C47 143.2(11) . . . . ?
C50A C45 C46B C47 -89.1(16) . . . . ?
C49A C45 C46B C47 34.5(15) . . . . ?
N5 C45 C46B C48B -92.6(9) . . . . ?
C50A C45 C46B C48B 35.1(12) . . . . ?
C49A C45 C46B C48B 158.7(9) . . . . ?
N5 C45 C46B N4 24.0(10) . . . . ?
C50A C45 C46B N4 151.8(8) . . . . ?
C49A C45 C46B N4 -84.6(9) . . . . ?
O14 N4 C46B C47 39.7(14) . . . . ?
C44 N4 C46B C47 -160.4(9) . . . . ?
O14 N4 C46B C45 173.3(7) . . . . ?
C44 N4 C46B C45 -26.8(11) . . . . ?
O14 N4 C46B C48B -69.0(13) . . . . ?
C44 N4 C46B C48B 90.9(11) . . . . ?
O14 N4 C46A C47 -38.7(15) . . . . ?
C44 N4 C46A C47 156.5(9) . . . . ?
O14 N4 C46A C48A 74.2(13) . . . . ?
C44 N4 C46A C48A -90.7(11) . . . . ?
O14 N4 C46A C45 -165.2(7) . . . . ?
C44 N4 C46A C45 30.0(11) . . . . ?
C49B C45 C46A C47 89.1(15) . . . . ?
N5 C45 C46A C47 -147.9(10) . . . . ?
C50B C45 C46A C47 -41.2(14) . . . . ?
C49B C45 C46A N4 -150.3(10) . . . . ?
N5 C45 C46A N4 -27.2(9) . . . . ?
C50B C45 C46A N4 79.4(11) . . . . ?
C49B C45 C46A C48A -29.2(14) . . . . ?
N5 C45 C46A C48A 93.9(10) . . . . ?
C50B C45 C46A C48A -159.5(11) . . . . ?

_refine_diff_density_max         1.919
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.150



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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# Please retain this information to preserve the provenance of 
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#######################################################################

data_2Gd
_audit_block_doi                 10.5517/ccdc.csd.cc1q8f6m
_database_code_depnum_ccdc_archive 'CCDC 1587020'
_audit_update_record             
;
2017-11-22 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H72 Cu2 F60 Gd2 N10 O30'
_chemical_formula_sum            'C100 H72 Cu2 F60 Gd2 N10 O30'
_chemical_formula_weight         3475.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1720 4.1540 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.298(3)
_cell_length_b                   15.4393(11)
_cell_length_c                   16.307(2)
_cell_angle_alpha                67.667(12)
_cell_angle_beta                 87.938(16)
_cell_angle_gamma                65.820(10)
_cell_volume                     3217.2(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    11019
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_F_000             1708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.505
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42095
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.069
_diffrn_reflns_theta_max         27.754
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             15143
_reflns_number_gt                13148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
DFIX 1.38 0.001 F22 C25
DFIX 1.38 0.01 F22A C25
DFIX 1.39 0.01 F24A C25
DFIX 1.38 0.001 C25 F23
DFIX 1.83 0.01 F22A F24A
DFIX 1.39 0.001 F14 C11
DFIX 1.38 0.01 F14A C11
DFIX 1.81 0.01 F14 F15
DFIX 1.38 0.001 C11 F13
DFIX 1.81 0.01 F13 F14A
DFIX 1.38 0.001 C11 F15
DFIX 1.37 0.01 C25 F24
DFIX 1.51 0.01 C11 C12
DELU C47 C46A C46B
DELU 0.001 0.001 C47 C46B C46A C48A C48B C45 C49A C50B H47B
DELU C11 F13
DELU F14A C11
DELU 0.001 0.001 C11 F14A
DELU 0.001 0.001 F14 C11
DELU F15 C11
DELU 0.001 0.001 C25 F24
DELU C25 F22
DELU C12 O5
DELU C11 C12
DELU 0.001 0.001 C11 F15
DELU 0.001 0.001 F22 C25
ISOR 0.01 0.01 C49A F22
ISOR 0.01 0.01 C11
ISOR 0.01 0.01 F14A
ISOR 0.01 0.01 F22A F24 F26
ISOR 0.001 0.001 F24
ISOR 0.01 0.01 F24A
ISOR 0.01 0.01 C40 C49B
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14643
_refine_ls_number_parameters     998
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.125
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.89188(2) -0.00991(2) 0.45104(2) 0.02332(8) Uani 1 1 d . . . . .
Cu1 Cu 0.67477(4) 0.69873(4) 0.20043(3) 0.02583(12) Uani 1 1 d . . . . .
F30 F 0.5076(3) 0.9459(3) -0.0529(3) 0.0885(16) Uani 1 1 d . . . . .
F12 F 0.5449(5) 0.3276(6) 0.4494(5) 0.154(3) Uani 1 1 d . . . . .
F18 F 0.8191(4) 0.2342(4) 0.1309(3) 0.0867(15) Uani 1 1 d . . . . .
F3 F 0.8856(3) -0.3367(3) 0.4797(3) 0.0741(12) Uani 1 1 d . . . . .
F1 F 1.0228(4) -0.4107(3) 0.4439(3) 0.0830(15) Uani 1 1 d . . . . .
F10 F 0.5884(5) 0.3102(5) 0.3354(5) 0.129(2) Uani 1 1 d . . . . .
F15 F 0.5218(6) 0.0865(8) 0.3221(11) 0.289(9) Uani 1 1 d D U . . .
F2 F 1.0100(3) -0.4037(3) 0.5723(2) 0.0591(9) Uani 1 1 d . . . . .
F14 F 0.5832(7) -0.0335(9) 0.3042(6) 0.089(4) Uani 0.519(16) 1 d D U P A 1
F19 F 0.7706(3) 0.4392(3) 0.4760(3) 0.0746(12) Uani 1 1 d . . . . .
F21 F 0.7329(5) 0.5698(5) 0.5077(3) 0.1026(19) Uani 1 1 d . . . . .
F7 F 0.6548(5) -0.0813(5) 0.6716(5) 0.120(2) Uani 1 1 d . . . . .
F17 F 0.6879(5) 0.2331(5) 0.0995(3) 0.110(2) Uani 1 1 d . . . . .
F25 F 0.6804(5) 0.4065(4) 0.1588(4) 0.116(2) Uani 1 1 d . . . . .
F13 F 0.5824(7) -0.0379(11) 0.4470(5) 0.209(6) Uani 1 1 d D U . . .
F11 F 0.6620(4) 0.3561(4) 0.4021(7) 0.156(4) Uani 1 1 d . . . . .
F27 F 0.6476(5) 0.4820(5) 0.0223(4) 0.0977(17) Uani 1 1 d . . . . .
F28 F 0.6345(3) 0.8845(3) -0.1084(2) 0.0692(11) Uani 1 1 d . . . . .
F4 F 1.1570(3) -0.2038(4) 0.2507(3) 0.0723(12) Uani 1 1 d . . . . .
F5 F 1.1746(4) -0.0892(5) 0.2819(4) 0.0914(17) Uani 1 1 d . . . . .
F29 F 0.5128(3) 0.8556(4) -0.1267(3) 0.0836(14) Uani 1 1 d . . . . .
F8 F 0.7655(3) -0.0819(5) 0.7453(3) 0.0897(16) Uani 1 1 d . . . . .
F16 F 0.8234(5) 0.1079(4) 0.1087(4) 0.110(2) Uani 1 1 d . . . . .
F26 F 0.5376(5) 0.5046(5) 0.1032(6) 0.131(2) Uani 1 1 d . U . . .
F9 F 0.6242(5) 0.0358(6) 0.7030(5) 0.144(3) Uani 1 1 d . . . . .
F6 F 1.0528(5) -0.0510(5) 0.1977(3) 0.113(2) Uani 1 1 d . . . . .
O11 O 0.6475(2) 0.7808(2) 0.07418(19) 0.0297(6) Uani 1 1 d . . . . .
O13 O 0.9083(2) 0.7986(2) -0.0660(2) 0.0332(7) Uani 1 1 d . . . . .
O8 O 0.7069(3) 0.6191(3) 0.3270(2) 0.0402(8) Uani 1 1 d . . . . .
O14 O 0.6984(4) 0.7094(3) -0.1667(3) 0.0711(16) Uani 1 1 d . . . . .
O12 O 0.80405(19) 0.6900(2) 0.20746(17) 0.0214(5) Uani 1 1 d . . . . .
O4 O 0.7680(2) 0.1524(3) 0.4323(2) 0.0402(8) Uani 1 1 d . . . . .
O9 O 0.5368(2) 0.7362(3) 0.2052(2) 0.0357(7) Uani 1 1 d . . . . .
O15 O 0.9277(2) 0.3771(2) -0.1002(2) 0.0332(7) Uani 1 1 d . . . . .
O3 O 0.8125(3) -0.0309(3) 0.5779(2) 0.0417(8) Uani 1 1 d . . . . .
O7 O 0.9762(2) 0.0936(2) 0.43392(17) 0.0224(5) Uani 1 1 d . . . . .
O2 O 1.0212(2) -0.0695(2) 0.3731(2) 0.0324(7) Uani 1 1 d . . . . .
O1 O 0.9337(2) -0.1868(2) 0.4853(2) 0.0335(7) Uani 1 1 d . . . . .
O6 O 0.8446(2) 0.0839(3) 0.2951(2) 0.0373(7) Uani 1 1 d . . . . .
O10 O 0.6819(2) 0.5674(3) 0.1705(2) 0.0364(7) Uani 1 1 d . . . . .
O5 O 0.7529(3) -0.0230(3) 0.4138(2) 0.0439(8) Uani 1 1 d . U . . .
N1 N 0.9242(2) 0.3550(2) 0.2109(2) 0.0190(6) Uani 1 1 d . . . . .
N3 N 0.8778(2) 0.7970(2) 0.0077(2) 0.0218(6) Uani 1 1 d . . . . .
N5 N 0.8587(3) 0.4653(3) -0.1400(2) 0.0285(7) Uani 1 1 d . . . . .
N2 N 0.8307(2) 0.7454(2) 0.1376(2) 0.0186(6) Uani 1 1 d . . . . .
N4 N 0.7516(4) 0.6244(3) -0.1734(3) 0.0487(12) Uani 1 1 d . . . . .
C34 C 0.8484(3) 0.6283(3) -0.0214(2) 0.0204(7) Uani 1 1 d . . . . .
H34 H 0.8294 0.6895 -0.0724 0.024 Uiso 1 1 calc R U . . .
C18 C 0.9600(3) 0.1772(3) 0.3622(2) 0.0213(7) Uani 1 1 d . . . . .
C32 C 0.8990(3) 0.5342(3) 0.1382(2) 0.0186(7) Uani 1 1 d . . . . .
H32 H 0.9146 0.5323 0.1936 0.022 Uiso 1 1 calc R U . . .
C21 C 0.6982(5) 0.5236(5) 0.4746(4) 0.0567(16) Uani 1 1 d . . . . .
C35 C 0.8543(3) 0.5392(3) -0.0273(2) 0.0204(7) Uani 1 1 d . . . . .
C1 C 0.9748(5) -0.3512(4) 0.4877(4) 0.0478(13) Uani 1 1 d . . . . .
C36 C 0.8829(3) 0.4463(3) 0.0494(2) 0.0203(7) Uani 1 1 d . . . . .
H36 H 0.8881 0.3859 0.0455 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6079(5) 0.0006(7) 0.3634(4) 0.113(3) Uani 1 1 d D U . . .
C17 C 0.8946(3) 0.2754(3) 0.3578(2) 0.0253(8) Uani 1 1 d . . . . .
H17 H 0.8628 0.2811 0.4065 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7729(5) 0.1126(6) 0.2443(4) 0.0579(15) Uani 1 1 d . . . . .
C44 C 0.8225(3) 0.5431(3) -0.1124(3) 0.0257(8) Uani 1 1 d . . . . .
C41 C 0.9480(6) 0.9017(6) 0.0309(5) 0.068(2) Uani 1 1 d . . . . .
H41A H 0.9973 0.8433 0.0774 0.102 Uiso 1 1 calc R U . . .
H41B H 0.9354 0.9636 0.0397 0.102 Uiso 1 1 calc R U . . .
H41C H 0.9697 0.9080 -0.0262 0.102 Uiso 1 1 calc R U . . .
C4 C 1.0579(3) -0.1441(4) 0.3528(3) 0.0344(9) Uani 1 1 d . . . . .
C42 C 0.7268(4) 0.9129(4) 0.1417(4) 0.0492(14) Uani 1 1 d . . . . .
H42A H 0.6799 0.9218 0.0981 0.074 Uiso 1 1 calc R U . . .
H42B H 0.7228 0.9794 0.1337 0.074 Uiso 1 1 calc R U . . .
H42C H 0.7140 0.8799 0.2008 0.074 Uiso 1 1 calc R U . . .
C22 C 0.6483(4) 0.5963(4) 0.3779(3) 0.0387(10) Uani 1 1 d . . . . .
C40 C 0.7734(6) 0.9787(4) -0.0349(4) 0.069(2) Uani 1 1 d . U . . .
H40A H 0.7949 0.9973 -0.0925 0.103 Uiso 1 1 calc R U . . .
H40B H 0.7524 1.0361 -0.0175 0.103 Uiso 1 1 calc R U . . .
H40C H 0.7206 0.9612 -0.0382 0.103 Uiso 1 1 calc R U . . .
C28 C 0.5937(4) 0.6816(4) 0.0262(3) 0.0419(11) Uani 1 1 d . . . . .
H28 H 0.5567 0.6858 -0.0204 0.050 Uiso 1 1 calc R U . . .
C27 C 0.6355(4) 0.5872(4) 0.1010(4) 0.0399(11) Uani 1 1 d . . . . .
C20 C 0.9875(3) 0.2617(3) 0.2131(3) 0.0241(8) Uani 1 1 d . . . . .
H20 H 1.0191 0.2580 0.1639 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6213(5) 0.2961(6) 0.4115(6) 0.071(2) Uani 1 1 d . . . . .
C15 C 0.7761(7) 0.1745(5) 0.1445(4) 0.075(3) Uani 1 1 d . . . . .
C6 C 0.6984(5) -0.0311(8) 0.6781(5) 0.072(2) Uani 1 1 d . . . . .
C33 C 0.8711(3) 0.6256(3) 0.0613(2) 0.0174(6) Uani 1 1 d . . . . .
C37 C 0.8612(3) 0.7205(3) 0.0690(2) 0.0187(7) Uani 1 1 d . . . . .
C16 C 0.8779(3) 0.3622(3) 0.2825(3) 0.0252(8) Uani 1 1 d . . . . .
H16 H 0.8346 0.4267 0.2800 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6934(5) 0.0910(7) 0.2635(5) 0.072(2) Uani 1 1 d . . . . .
H13 H 0.6403 0.1224 0.2195 0.087 Uiso 1 1 calc R U . . .
C38 C 0.8283(3) 0.8455(3) 0.1298(3) 0.0244(8) Uani 1 1 d . . . . .
C19 C 1.0056(3) 0.1730(3) 0.2871(3) 0.0250(8) Uani 1 1 d . . . . .
H19 H 1.0486 0.1093 0.2875 0.030 Uiso 1 1 calc R U . . .
C2 C 0.9853(4) -0.2482(4) 0.4519(3) 0.0355(10) Uani 1 1 d . . . . .
C3 C 1.0463(4) -0.2362(4) 0.3893(3) 0.0364(10) Uani 1 1 d . . . . .
H3 H 1.0804 -0.2896 0.3710 0.044 Uiso 1 1 calc R U . . .
C39 C 0.8562(3) 0.8862(3) 0.0336(3) 0.0295(9) Uani 1 1 d . . . . .
C29 C 0.6047(3) 0.7674(4) 0.0186(3) 0.0342(10) Uani 1 1 d . . . . .
C43 C 0.9014(5) 0.8210(5) 0.2037(4) 0.0557(17) Uani 1 1 d . . . . .
H43A H 0.8830 0.7898 0.2605 0.083 Uiso 1 1 calc R U . . .
H43B H 0.9040 0.8836 0.1993 0.083 Uiso 1 1 calc R U . . .
H43C H 0.9639 0.7737 0.1987 0.083 Uiso 1 1 calc R U . . .
C30 C 0.5646(4) 0.8642(5) -0.0683(4) 0.0515(15) Uani 1 1 d . . . . .
C31 C 0.9031(3) 0.4472(3) 0.1306(2) 0.0186(7) Uani 1 1 d . . . . .
C24 C 0.5041(4) 0.6940(4) 0.2733(4) 0.0426(11) Uani 1 1 d . . . . .
C26 C 0.6212(6) 0.4958(6) 0.0974(5) 0.0645(18) Uani 1 1 d . . . . .
C5 C 1.1179(5) -0.1294(5) 0.2771(5) 0.0572(17) Uani 1 1 d . . . . .
C7 C 0.7308(5) 0.0241(6) 0.5927(4) 0.0576(16) Uani 1 1 d . . . . .
C23 C 0.5525(4) 0.6265(4) 0.3583(4) 0.0470(13) Uani 1 1 d . . . . .
H23 H 0.5188 0.6013 0.4028 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6926(4) 0.1822(6) 0.4652(5) 0.0572(15) Uani 1 1 d . . . . .
C8 C 0.6678(5) 0.1238(6) 0.5422(5) 0.0650(18) Uani 1 1 d . . . . .
H8 H 0.6078 0.1529 0.5595 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6926(5) 0.0218(7) 0.3494(5) 0.0674(18) Uani 1 1 d D U . . .
C25 C 0.4040(4) 0.7172(3) 0.2606(4) 0.078(2) Uani 1 1 d D U . . .
F20 F 0.6403(3) 0.4954(4) 0.5279(3) 0.0898(16) Uani 1 1 d . . . . .
F23 F 0.3457(3) 0.8193(4) 0.2074(4) 0.111(2) Uani 1 1 d D . . . .
F24 F 0.3589(7) 0.7192(8) 0.3384(6) 0.067(3) Uani 0.476(17) 1 d D U P B 1
F22 F 0.3821(15) 0.6371(11) 0.266(2) 0.080(7) Uani 0.211(17) 1 d D U P B 1
C45 C 0.8055(4) 0.4960(4) -0.2286(3) 0.0403(10) Uani 1 1 d . U . . .
C46B C 0.7146(9) 0.5875(9) -0.2380(8) 0.048(2) Uani 0.513(17) 1 d . U P C 1
C48A C 0.8160(13) 0.6666(10) -0.3198(7) 0.073(3) Uani 0.5 1 d . U P C 2
H48A H 0.7988 0.7330 -0.3181 0.109 Uiso 0.5 1 calc R U P C 2
H48B H 0.8028 0.6754 -0.3803 0.109 Uiso 0.5 1 calc R U P C 2
H48C H 0.8837 0.6237 -0.2981 0.109 Uiso 0.5 1 calc R U P C 2
C49A C 0.8802(9) 0.5229(11) -0.2937(8) 0.057(3) Uani 0.525(18) 1 d . U P C 1
H49A H 0.8931 0.5748 -0.2848 0.085 Uiso 0.525(18) 1 calc R U P C 1
H49B H 0.8527 0.5485 -0.3548 0.085 Uiso 0.525(18) 1 calc R U P C 1
H49C H 0.9395 0.4615 -0.2803 0.085 Uiso 0.525(18) 1 calc R U P C 1
C47 C 0.6657(7) 0.6773(6) -0.3176(6) 0.092(2) Uani 1 1 d . U . . .
H47A H 0.6087 0.7245 -0.3045 0.138 Uiso 0.513(17) 1 calc R U P C 1
H47B H 0.7078 0.7104 -0.3407 0.138 Uiso 0.513(17) 1 calc R U P C 1
H47C H 0.6478 0.6578 -0.3614 0.138 Uiso 0.513(17) 1 calc R U P C 1
H47D H 0.6195 0.6533 -0.2883 0.138 Uiso 0.487(17) 1 calc R U P C 2
H47E H 0.6446 0.7487 -0.3275 0.138 Uiso 0.487(17) 1 calc R U P C 2
H47F H 0.6712 0.6708 -0.3740 0.138 Uiso 0.487(17) 1 calc R U P C 2
C48B C 0.6294(10) 0.5602(17) -0.2040(12) 0.087(4) Uani 0.5 1 d . U P C 1
H48D H 0.6525 0.4996 -0.1488 0.131 Uiso 0.5 1 calc R U P C 1
H48E H 0.6028 0.5470 -0.2479 0.131 Uiso 0.5 1 calc R U P C 1
H48F H 0.5802 0.6172 -0.1941 0.131 Uiso 0.5 1 calc R U P C 1
C46A C 0.7583(11) 0.6164(9) -0.2622(7) 0.046(2) Uani 0.487(17) 1 d . U P C 2
C50A C 0.7975(9) 0.4078(9) -0.2419(8) 0.045(4) Uani 0.464(17) 1 d . . P C 1
H50A H 0.8611 0.3545 -0.2355 0.068 Uiso 0.464(17) 1 calc R U P C 1
H50B H 0.7643 0.4328 -0.3007 0.068 Uiso 0.464(17) 1 calc R U P C 1
H50C H 0.7620 0.3801 -0.1979 0.068 Uiso 0.464(17) 1 calc R U P C 1
C50B C 0.7318(10) 0.4511(11) -0.1996(11) 0.073(4) Uani 0.536(17) 1 d . U P C 2
H50D H 0.7638 0.3770 -0.1794 0.109 Uiso 0.536(17) 1 calc R U P C 2
H50E H 0.6828 0.4790 -0.2495 0.109 Uiso 0.536(17) 1 calc R U P C 2
H50F H 0.7025 0.4689 -0.1518 0.109 Uiso 0.536(17) 1 calc R U P C 2
C49B C 0.8672(10) 0.4526(10) -0.2859(8) 0.056(4) Uani 0.475(18) 1 d . U P C 2
H49D H 0.9206 0.4710 -0.2927 0.084 Uiso 0.475(18) 1 calc R U P C 2
H49E H 0.8305 0.4795 -0.3436 0.084 Uiso 0.475(18) 1 calc R U P C 2
H49F H 0.8912 0.3785 -0.2594 0.084 Uiso 0.475(18) 1 calc R U P C 2
F24A F 0.3578(5) 0.6701(8) 0.3124(6) 0.076(4) Uani 0.524(17) 1 d D U P B 2
F22A F 0.3881(6) 0.6833(10) 0.1988(7) 0.152(5) Uani 0.789(17) 1 d D U P B 2
F14A F 0.6362(11) -0.1001(11) 0.3722(12) 0.152(6) Uani 0.481(16) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O5 2.338(3) . ?
Gd1 O3 2.343(3) . ?
Gd1 O4 2.352(3) . ?
Gd1 O7 2.357(3) 2_756 ?
Gd1 O6 2.358(3) . ?
Gd1 O2 2.365(3) . ?
Gd1 O1 2.369(3) . ?
Gd1 O7 2.371(3) . ?
Gd1 Gd1 3.8945(7) 2_756 ?
Cu1 O8 1.914(3) . ?
Cu1 O11 1.914(3) . ?
Cu1 O12 1.931(3) . ?
Cu1 O9 1.954(3) . ?
Cu1 O10 2.219(3) . ?
F30 C30 1.320(7) . ?
F12 C10 1.302(9) . ?
F18 C15 1.289(8) . ?
F3 C1 1.293(7) . ?
F1 C1 1.342(7) . ?
F10 C10 1.262(10) . ?
F15 C11 1.3792(11) . ?
F2 C1 1.303(7) . ?
F14 C11 1.3879(10) . ?
F19 C21 1.313(8) . ?
F21 C21 1.307(8) . ?
F7 C6 1.244(9) . ?
F17 C15 1.321(10) . ?
F25 C26 1.309(9) . ?
F13 C11 1.3783(11) . ?
F11 C10 1.276(10) . ?
F27 C26 1.343(9) . ?
F28 C30 1.317(8) . ?
F4 C5 1.287(7) . ?
F5 C5 1.275(7) . ?
F29 C30 1.336(7) . ?
F8 C6 1.280(9) . ?
F16 C15 1.320(9) . ?
F26 C26 1.234(9) . ?
F9 C6 1.358(10) . ?
F6 C5 1.431(10) . ?
O11 C29 1.260(6) . ?
O13 N3 1.268(4) . ?
O8 C22 1.264(6) . ?
O14 N4 1.274(5) . ?
O12 N2 1.307(4) . ?
O4 C9 1.240(7) . ?
O9 C24 1.259(6) . ?
O15 N5 1.261(5) . ?
O3 C7 1.268(8) . ?
O7 C18 1.307(4) . ?
O7 Gd1 2.357(3) 2_756 ?
O2 C4 1.224(6) . ?
O1 C2 1.253(6) . ?
O6 C14 1.215(7) . ?
O10 C27 1.225(6) . ?
O5 C12 1.195(8) . ?
N1 C20 1.354(5) . ?
N1 C16 1.361(5) . ?
N1 C31 1.444(4) . ?
N3 C37 1.339(5) . ?
N3 C39 1.497(5) . ?
N5 C44 1.343(5) . ?
N5 C45 1.490(5) . ?
N2 C37 1.327(5) . ?
N2 C38 1.487(5) . ?
N4 C44 1.325(5) . ?
N4 C46A 1.495(10) . ?
N4 C46B 1.587(10) . ?
C34 C35 1.382(5) . ?
C34 C33 1.386(5) . ?
C34 H34 0.9300 . ?
C18 C19 1.397(6) . ?
C18 C17 1.408(5) . ?
C32 C31 1.372(5) . ?
C32 C33 1.394(5) . ?
C32 H32 0.9300 . ?
C21 F20 1.305(7) . ?
C21 C22 1.539(7) . ?
C35 C36 1.405(5) . ?
C35 C44 1.457(5) . ?
C1 C2 1.545(6) . ?
C36 C31 1.376(5) . ?
C36 H36 0.9300 . ?
C11 F14A 1.381(9) . ?
C11 C12 1.451(7) . ?
C17 C16 1.364(5) . ?
C17 H17 0.9300 . ?
C14 C13 1.384(11) . ?
C14 C15 1.553(9) . ?
C41 C39 1.516(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C4 C3 1.401(7) . ?
C4 C5 1.514(7) . ?
C42 C38 1.530(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C22 C23 1.353(8) . ?
C40 C39 1.516(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C28 C29 1.363(8) . ?
C28 C27 1.400(8) . ?
C28 H28 0.9300 . ?
C27 C26 1.537(8) . ?
C20 C19 1.366(5) . ?
C20 H20 0.9300 . ?
C10 C9 1.541(10) . ?
C6 C7 1.519(9) . ?
C33 C37 1.464(5) . ?
C16 H16 0.9300 . ?
C13 C12 1.405(11) . ?
C13 H13 0.9300 . ?
C38 C43 1.500(6) . ?
C38 C39 1.567(6) . ?
C19 H19 0.9300 . ?
C2 C3 1.370(7) . ?
C3 H3 0.9300 . ?
C29 C30 1.523(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C24 C23 1.378(8) . ?
C24 C25 1.426(8) . ?
C7 C8 1.362(11) . ?
C23 H23 0.9300 . ?
C9 C8 1.386(10) . ?
C8 H8 0.9300 . ?
C25 F24A 1.285(7) . ?
C25 F22A 1.367(8) . ?
C25 F23 1.3778(11) . ?
C25 F22 1.3796(10) . ?
C25 F24 1.427(8) . ?
C45 C49B 1.451(12) . ?
C45 C46B 1.482(11) . ?
C45 C50A 1.509(11) . ?
C45 C50B 1.526(15) . ?
C45 C46A 1.560(12) . ?
C45 C49A 1.603(14) . ?
C46B C47 1.420(14) . ?
C46B C48B 1.55(2) . ?
C48A C46A 1.49(2) . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C49A H49A 0.9600 . ?
C49A H49B 0.9600 . ?
C49A H49C 0.9600 . ?
C47 C46A 1.436(14) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 H47D 0.9600 . ?
C47 H47E 0.9600 . ?
C47 H47F 0.9600 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 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 Gd1 O3 73.48(13) . . ?
O5 Gd1 O4 77.46(14) . . ?
O3 Gd1 O4 71.57(13) . . ?
O5 Gd1 O7 140.33(11) . 2_756 ?
O3 Gd1 O7 79.07(11) . 2_756 ?
O4 Gd1 O7 120.04(11) . 2_756 ?
O5 Gd1 O6 72.51(12) . . ?
O3 Gd1 O6 135.88(12) . . ?
O4 Gd1 O6 74.28(13) . . ?
O7 Gd1 O6 143.60(11) 2_756 . ?
O5 Gd1 O2 113.98(13) . . ?
O3 Gd1 O2 152.22(12) . . ?
O4 Gd1 O2 135.38(12) . . ?
O7 Gd1 O2 79.70(11) 2_756 . ?
O6 Gd1 O2 69.45(12) . . ?
O5 Gd1 O1 72.04(13) . . ?
O3 Gd1 O1 86.43(13) . . ?
O4 Gd1 O1 146.44(12) . . ?
O7 Gd1 O1 78.27(10) 2_756 . ?
O6 Gd1 O1 108.56(12) . . ?
O2 Gd1 O1 71.84(11) . . ?
O5 Gd1 O7 148.95(12) . . ?
O3 Gd1 O7 113.65(11) . . ?
O4 Gd1 O7 76.72(11) . . ?
O7 Gd1 O7 69.08(10) 2_756 . ?
O6 Gd1 O7 84.09(11) . . ?
O2 Gd1 O7 74.56(10) . . ?
O1 Gd1 O7 136.45(11) . . ?
O5 Gd1 Gd1 170.90(9) . 2_756 ?
O3 Gd1 Gd1 97.44(9) . 2_756 ?
O4 Gd1 Gd1 99.39(9) . 2_756 ?
O7 Gd1 Gd1 34.67(6) 2_756 2_756 ?
O6 Gd1 Gd1 115.11(9) . 2_756 ?
O2 Gd1 Gd1 74.32(8) . 2_756 ?
O1 Gd1 Gd1 108.56(8) . 2_756 ?
O7 Gd1 Gd1 34.42(6) . 2_756 ?
O8 Cu1 O11 177.12(14) . . ?
O8 Cu1 O12 84.72(13) . . ?
O11 Cu1 O12 92.65(12) . . ?
O8 Cu1 O9 92.26(14) . . ?
O11 Cu1 O9 89.98(13) . . ?
O12 Cu1 O9 164.77(13) . . ?
O8 Cu1 O10 93.87(15) . . ?
O11 Cu1 O10 88.05(13) . . ?
O12 Cu1 O10 107.81(12) . . ?
O9 Cu1 O10 87.26(14) . . ?
C29 O11 Cu1 124.3(3) . . ?
C22 O8 Cu1 124.5(3) . . ?
N2 O12 Cu1 119.6(2) . . ?
C9 O4 Gd1 135.2(4) . . ?
C24 O9 Cu1 123.2(3) . . ?
C7 O3 Gd1 132.9(4) . . ?
C18 O7 Gd1 125.2(2) . 2_756 ?
C18 O7 Gd1 123.0(2) . . ?
Gd1 O7 Gd1 110.92(10) 2_756 . ?
C4 O2 Gd1 135.6(3) . . ?
C2 O1 Gd1 133.1(3) . . ?
C14 O6 Gd1 134.2(4) . . ?
C27 O10 Cu1 118.2(3) . . ?
C12 O5 Gd1 134.4(4) . . ?
C20 N1 C16 120.6(3) . . ?
C20 N1 C31 119.6(3) . . ?
C16 N1 C31 119.7(3) . . ?
O13 N3 C37 126.1(3) . . ?
O13 N3 C39 120.8(3) . . ?
C37 N3 C39 113.1(3) . . ?
O15 N5 C44 127.5(3) . . ?
O15 N5 C45 121.9(3) . . ?
C44 N5 C45 110.6(3) . . ?
O12 N2 C37 125.3(3) . . ?
O12 N2 C38 120.6(3) . . ?
C37 N2 C38 114.1(3) . . ?
O14 N4 C44 126.3(4) . . ?
O14 N4 C46A 121.4(5) . . ?
C44 N4 C46A 110.5(5) . . ?
O14 N4 C46B 120.8(5) . . ?
C44 N4 C46B 109.0(5) . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
O7 C18 C19 121.7(3) . . ?
O7 C18 C17 120.7(4) . . ?
C19 C18 C17 117.6(3) . . ?
C31 C32 C33 118.8(3) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
F20 C21 F21 107.7(6) . . ?
F20 C21 F19 107.7(6) . . ?
F21 C21 F19 108.0(6) . . ?
F20 C21 C22 113.4(6) . . ?
F21 C21 C22 109.7(5) . . ?
F19 C21 C22 110.3(5) . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 C44 119.9(3) . . ?
C36 C35 C44 119.2(3) . . ?
F3 C1 F2 107.5(5) . . ?
F3 C1 F1 107.3(5) . . ?
F2 C1 F1 107.6(5) . . ?
F3 C1 C2 112.4(5) . . ?
F2 C1 C2 110.4(4) . . ?
F1 C1 C2 111.4(4) . . ?
C31 C36 C35 118.1(3) . . ?
C31 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
F13 C11 F15 99.0(10) . . ?
F13 C11 F14A 81.7(6) . . ?
F15 C11 F14A 129.1(9) . . ?
F13 C11 F14 112.7(7) . . ?
F15 C11 F14 83.1(5) . . ?
F13 C11 C12 123.0(6) . . ?
F15 C11 C12 113.9(7) . . ?
F14A C11 C12 107.2(8) . . ?
F14 C11 C12 116.2(6) . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
O6 C14 C13 128.1(6) . . ?
O6 C14 C15 114.6(6) . . ?
C13 C14 C15 117.1(6) . . ?
N4 C44 N5 109.8(3) . . ?
N4 C44 C35 124.6(4) . . ?
N5 C44 C35 125.6(4) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 C4 C3 126.9(5) . . ?
O2 C4 C5 114.1(4) . . ?
C3 C4 C5 118.9(4) . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C22 C23 129.2(5) . . ?
O8 C22 C21 112.0(5) . . ?
C23 C22 C21 118.8(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C29 C28 C27 123.0(4) . . ?
C29 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
O10 C27 C28 128.4(5) . . ?
O10 C27 C26 114.6(5) . . ?
C28 C27 C26 116.9(5) . . ?
N1 C20 C19 120.6(4) . . ?
N1 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
F10 C10 F11 109.3(9) . . ?
F10 C10 F12 104.6(7) . . ?
F11 C10 F12 106.9(8) . . ?
F10 C10 C9 111.7(7) . . ?
F11 C10 C9 110.7(6) . . ?
F12 C10 C9 113.3(8) . . ?
F18 C15 F16 106.5(8) . . ?
F18 C15 F17 107.0(5) . . ?
F16 C15 F17 108.2(6) . . ?
F18 C15 C14 115.5(5) . . ?
F16 C15 C14 108.3(5) . . ?
F17 C15 C14 111.0(8) . . ?
F7 C6 F8 113.2(8) . . ?
F7 C6 F9 95.9(7) . . ?
F8 C6 F9 105.1(7) . . ?
F7 C6 C7 115.9(7) . . ?
F8 C6 C7 112.7(5) . . ?
F9 C6 C7 112.3(8) . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 C37 119.8(3) . . ?
C32 C33 C37 119.5(3) . . ?
N2 C37 N3 109.2(3) . . ?
N2 C37 C33 124.6(3) . . ?
N3 C37 C33 126.1(3) . . ?
N1 C16 C17 120.5(3) . . ?
N1 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C14 C13 C12 120.2(6) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
N2 C38 C43 107.0(4) . . ?
N2 C38 C42 108.2(3) . . ?
C43 C38 C42 110.1(5) . . ?
N2 C38 C39 101.5(3) . . ?
C43 C38 C39 114.2(4) . . ?
C42 C38 C39 115.0(4) . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
O1 C2 C3 129.7(4) . . ?
O1 C2 C1 112.8(4) . . ?
C3 C2 C1 117.5(4) . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
N3 C39 C41 106.4(4) . . ?
N3 C39 C40 106.5(4) . . ?
C41 C39 C40 112.2(5) . . ?
N3 C39 C38 101.8(3) . . ?
C41 C39 C38 114.6(4) . . ?
C40 C39 C38 114.1(4) . . ?
O11 C29 C28 129.4(4) . . ?
O11 C29 C30 110.7(5) . . ?
C28 C29 C30 119.8(5) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F28 C30 F30 107.2(6) . . ?
F28 C30 F29 107.4(5) . . ?
F30 C30 F29 107.2(5) . . ?
F28 C30 C29 111.5(4) . . ?
F30 C30 C29 110.8(4) . . ?
F29 C30 C29 112.5(6) . . ?
C32 C31 C36 122.3(3) . . ?
C32 C31 N1 118.9(3) . . ?
C36 C31 N1 118.7(3) . . ?
O9 C24 C23 128.8(5) . . ?
O9 C24 C25 115.8(5) . . ?
C23 C24 C25 115.4(5) . . ?
F26 C26 F25 108.8(8) . . ?
F26 C26 F27 109.0(7) . . ?
F25 C26 F27 101.1(6) . . ?
F26 C26 C27 113.6(6) . . ?
F25 C26 C27 112.6(6) . . ?
F27 C26 C27 111.0(6) . . ?
F5 C5 F4 112.7(5) . . ?
F5 C5 F6 101.1(6) . . ?
F4 C5 F6 99.7(6) . . ?
F5 C5 C4 115.5(5) . . ?
F4 C5 C4 117.6(5) . . ?
F6 C5 C4 107.2(5) . . ?
O3 C7 C8 129.3(6) . . ?
O3 C7 C6 114.6(7) . . ?
C8 C7 C6 116.1(7) . . ?
C22 C23 C24 120.8(5) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
O4 C9 C8 126.7(6) . . ?
O4 C9 C10 114.2(6) . . ?
C8 C9 C10 119.1(6) . . ?
C7 C8 C9 120.4(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
O5 C12 C13 128.7(6) . . ?
O5 C12 C11 114.5(7) . . ?
C13 C12 C11 116.8(6) . . ?
F24A C25 F22A 88.3(6) . . ?
F24A C25 F23 113.2(6) . . ?
F22A C25 F23 92.8(8) . . ?
F23 C25 F22 122.6(11) . . ?
F24A C25 C24 128.1(5) . . ?
F22A C25 C24 109.4(6) . . ?
F23 C25 C24 114.1(5) . . ?
F22 C25 C24 116.8(10) . . ?
F23 C25 F24 94.7(5) . . ?
F22 C25 F24 88.9(14) . . ?
C24 C25 F24 112.8(7) . . ?
C49B C45 N5 113.1(6) . . ?
C46B C45 N5 104.5(5) . . ?
C46B C45 C50A 117.8(8) . . ?
N5 C45 C50A 114.1(6) . . ?
C49B C45 C50B 111.7(10) . . ?
N5 C45 C50B 100.9(7) . . ?
C49B C45 C46A 116.6(9) . . ?
N5 C45 C46A 100.8(5) . . ?
C50B C45 C46A 112.2(9) . . ?
C46B C45 C49A 113.8(9) . . ?
N5 C45 C49A 100.5(5) . . ?
C50A C45 C49A 105.0(8) . . ?
C47 C46B C45 127.0(11) . . ?
C47 C46B C48B 100.4(11) . . ?
C45 C46B C48B 113.6(12) . . ?
C47 C46B N4 106.3(9) . . ?
C45 C46B N4 98.2(6) . . ?
C48B C46B N4 111.0(10) . . ?
C46A C48A H48A 109.5 . . ?
C46A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C46A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C45 C49A H49A 109.5 . . ?
C45 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C45 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C46B C47 H47A 109.5 . . ?
C46B C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46B C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46A C47 H47D 109.5 . . ?
C46A C47 H47E 109.5 . . ?
H47D C47 H47E 109.5 . . ?
C46A C47 H47F 109.5 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
C46B C48B H48D 109.5 . . ?
C46B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C46B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47 C46A C48A 99.8(10) . . ?
C47 C46A N4 110.6(10) . . ?
C48A C46A N4 114.1(11) . . ?
C47 C46A C45 120.3(10) . . ?
C48A C46A C45 114.0(11) . . ?
N4 C46A C45 98.9(7) . . ?
C45 C50A H50A 109.5 . . ?
C45 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C45 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C45 C50B H50D 109.5 . . ?
C45 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C45 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C45 C49B H49D 109.5 . . ?
C45 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C45 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 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
Cu1 O12 N2 C37 -81.9(4) . . . . ?
Cu1 O12 N2 C38 98.1(3) . . . . ?
Gd1 O7 C18 C19 82.9(4) 2_756 . . . ?
Gd1 O7 C18 C19 -85.4(4) . . . . ?
Gd1 O7 C18 C17 -97.6(4) 2_756 . . . ?
Gd1 O7 C18 C17 94.1(4) . . . . ?
C33 C34 C35 C36 0.0(6) . . . . ?
C33 C34 C35 C44 174.6(4) . . . . ?
C34 C35 C36 C31 1.2(6) . . . . ?
C44 C35 C36 C31 -173.4(4) . . . . ?
O7 C18 C17 C16 -179.8(4) . . . . ?
C19 C18 C17 C16 -0.2(6) . . . . ?
Gd1 O6 C14 C13 -5.1(12) . . . . ?
Gd1 O6 C14 C15 179.6(4) . . . . ?
O14 N4 C44 N5 176.1(6) . . . . ?
C46A N4 C44 N5 -19.4(9) . . . . ?
C46B N4 C44 N5 18.4(8) . . . . ?
O14 N4 C44 C35 -2.6(9) . . . . ?
C46A N4 C44 C35 161.9(8) . . . . ?
C46B N4 C44 C35 -160.4(7) . . . . ?
O15 N5 C44 N4 178.6(5) . . . . ?
C45 N5 C44 N4 -1.2(6) . . . . ?
O15 N5 C44 C35 -2.6(7) . . . . ?
C45 N5 C44 C35 177.5(4) . . . . ?
C34 C35 C44 N4 -31.7(7) . . . . ?
C36 C35 C44 N4 143.0(5) . . . . ?
C34 C35 C44 N5 149.7(4) . . . . ?
C36 C35 C44 N5 -35.6(6) . . . . ?
Gd1 O2 C4 C3 -16.2(8) . . . . ?
Gd1 O2 C4 C5 160.9(4) . . . . ?
Cu1 O8 C22 C23 -4.9(8) . . . . ?
Cu1 O8 C22 C21 175.0(4) . . . . ?
F20 C21 C22 O8 -177.5(6) . . . . ?
F21 C21 C22 O8 62.1(7) . . . . ?
F19 C21 C22 O8 -56.7(7) . . . . ?
F20 C21 C22 C23 2.4(9) . . . . ?
F21 C21 C22 C23 -118.0(7) . . . . ?
F19 C21 C22 C23 123.2(6) . . . . ?
Cu1 O10 C27 C28 15.4(7) . . . . ?
Cu1 O10 C27 C26 -163.8(4) . . . . ?
C29 C28 C27 O10 4.2(9) . . . . ?
C29 C28 C27 C26 -176.7(5) . . . . ?
C16 N1 C20 C19 0.5(6) . . . . ?
C31 N1 C20 C19 -177.3(4) . . . . ?
O6 C14 C15 F18 -35.6(10) . . . . ?
C13 C14 C15 F18 148.5(8) . . . . ?
O6 C14 C15 F16 83.7(8) . . . . ?
C13 C14 C15 F16 -92.2(9) . . . . ?
O6 C14 C15 F17 -157.7(6) . . . . ?
C13 C14 C15 F17 26.4(9) . . . . ?
C35 C34 C33 C32 -0.4(6) . . . . ?
C35 C34 C33 C37 -177.5(3) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C31 C32 C33 C37 176.7(3) . . . . ?
O12 N2 C37 N3 177.0(3) . . . . ?
C38 N2 C37 N3 -2.9(4) . . . . ?
O12 N2 C37 C33 -0.8(6) . . . . ?
C38 N2 C37 C33 179.3(3) . . . . ?
O13 N3 C37 N2 179.5(4) . . . . ?
C39 N3 C37 N2 -0.8(5) . . . . ?
O13 N3 C37 C33 -2.7(6) . . . . ?
C39 N3 C37 C33 176.9(4) . . . . ?
C34 C33 C37 N2 142.7(4) . . . . ?
C32 C33 C37 N2 -34.4(5) . . . . ?
C34 C33 C37 N3 -34.7(6) . . . . ?
C32 C33 C37 N3 148.2(4) . . . . ?
C20 N1 C16 C17 0.0(6) . . . . ?
C31 N1 C16 C17 177.9(4) . . . . ?
C18 C17 C16 N1 -0.1(6) . . . . ?
O6 C14 C13 C12 -5.3(13) . . . . ?
C15 C14 C13 C12 169.9(7) . . . . ?
O12 N2 C38 C43 65.1(5) . . . . ?
C37 N2 C38 C43 -114.9(4) . . . . ?
O12 N2 C38 C42 -53.5(5) . . . . ?
C37 N2 C38 C42 126.5(4) . . . . ?
O12 N2 C38 C39 -174.9(3) . . . . ?
C37 N2 C38 C39 5.1(4) . . . . ?
N1 C20 C19 C18 -0.9(6) . . . . ?
O7 C18 C19 C20 -179.7(4) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
Gd1 O1 C2 C3 9.6(8) . . . . ?
Gd1 O1 C2 C1 -169.5(3) . . . . ?
F3 C1 C2 O1 53.0(6) . . . . ?
F2 C1 C2 O1 -67.0(6) . . . . ?
F1 C1 C2 O1 173.5(5) . . . . ?
F3 C1 C2 C3 -126.2(5) . . . . ?
F2 C1 C2 C3 113.8(5) . . . . ?
F1 C1 C2 C3 -5.7(7) . . . . ?
O1 C2 C3 C4 -0.2(8) . . . . ?
C1 C2 C3 C4 178.8(5) . . . . ?
O2 C4 C3 C2 3.2(8) . . . . ?
C5 C4 C3 C2 -173.8(5) . . . . ?
O13 N3 C39 C41 -56.2(6) . . . . ?
C37 N3 C39 C41 124.1(5) . . . . ?
O13 N3 C39 C40 63.7(6) . . . . ?
C37 N3 C39 C40 -116.0(5) . . . . ?
O13 N3 C39 C38 -176.5(4) . . . . ?
C37 N3 C39 C38 3.8(4) . . . . ?
N2 C38 C39 N3 -4.8(4) . . . . ?
C43 C38 C39 N3 109.9(4) . . . . ?
C42 C38 C39 N3 -121.4(4) . . . . ?
N2 C38 C39 C41 -119.2(5) . . . . ?
C43 C38 C39 C41 -4.5(6) . . . . ?
C42 C38 C39 C41 124.2(5) . . . . ?
N2 C38 C39 C40 109.4(5) . . . . ?
C43 C38 C39 C40 -135.8(5) . . . . ?
C42 C38 C39 C40 -7.1(6) . . . . ?
Cu1 O11 C29 C28 -21.1(7) . . . . ?
Cu1 O11 C29 C30 160.8(3) . . . . ?
C27 C28 C29 O11 -3.5(9) . . . . ?
C27 C28 C29 C30 174.5(5) . . . . ?
O11 C29 C30 F28 63.9(6) . . . . ?
C28 C29 C30 F28 -114.4(6) . . . . ?
O11 C29 C30 F30 -55.5(7) . . . . ?
C28 C29 C30 F30 126.2(6) . . . . ?
O11 C29 C30 F29 -175.5(5) . . . . ?
C28 C29 C30 F29 6.2(7) . . . . ?
C33 C32 C31 C36 1.7(6) . . . . ?
C33 C32 C31 N1 -174.9(3) . . . . ?
C35 C36 C31 C32 -2.1(6) . . . . ?
C35 C36 C31 N1 174.6(3) . . . . ?
C20 N1 C31 C32 -136.3(4) . . . . ?
C16 N1 C31 C32 45.9(5) . . . . ?
C20 N1 C31 C36 47.0(5) . . . . ?
C16 N1 C31 C36 -130.9(4) . . . . ?
Cu1 O9 C24 C23 9.0(8) . . . . ?
Cu1 O9 C24 C25 -169.4(4) . . . . ?
O10 C27 C26 F26 108.2(8) . . . . ?
C28 C27 C26 F26 -71.0(9) . . . . ?
O10 C27 C26 F25 -16.0(9) . . . . ?
C28 C27 C26 F25 164.8(6) . . . . ?
O10 C27 C26 F27 -128.5(6) . . . . ?
C28 C27 C26 F27 52.2(8) . . . . ?
O2 C4 C5 F5 44.5(8) . . . . ?
C3 C4 C5 F5 -138.1(6) . . . . ?
O2 C4 C5 F4 -178.4(6) . . . . ?
C3 C4 C5 F4 -1.0(9) . . . . ?
O2 C4 C5 F6 -67.3(6) . . . . ?
C3 C4 C5 F6 110.1(6) . . . . ?
Gd1 O3 C7 C8 -12.3(10) . . . . ?
Gd1 O3 C7 C6 166.1(4) . . . . ?
F7 C6 C7 O3 -86.6(9) . . . . ?
F8 C6 C7 O3 46.0(9) . . . . ?
F9 C6 C7 O3 164.5(7) . . . . ?
F7 C6 C7 C8 92.0(10) . . . . ?
F8 C6 C7 C8 -135.4(8) . . . . ?
F9 C6 C7 C8 -16.9(9) . . . . ?
O8 C22 C23 C24 -2.1(10) . . . . ?
C21 C22 C23 C24 178.0(6) . . . . ?
O9 C24 C23 C22 -0.4(10) . . . . ?
C25 C24 C23 C22 178.1(6) . . . . ?
Gd1 O4 C9 C8 15.6(10) . . . . ?
Gd1 O4 C9 C10 -163.6(5) . . . . ?
F10 C10 C9 O4 65.4(9) . . . . ?
F11 C10 C9 O4 -56.6(10) . . . . ?
F12 C10 C9 O4 -176.7(7) . . . . ?
F10 C10 C9 C8 -113.8(8) . . . . ?
F11 C10 C9 C8 124.1(9) . . . . ?
F12 C10 C9 C8 4.1(11) . . . . ?
O3 C7 C8 C9 -4.5(11) . . . . ?
C6 C7 C8 C9 177.0(6) . . . . ?
O4 C9 C8 C7 3.1(11) . . . . ?
C10 C9 C8 C7 -177.7(7) . . . . ?
Gd1 O5 C12 C13 11.8(13) . . . . ?
Gd1 O5 C12 C11 -168.2(5) . . . . ?
C14 C13 C12 O5 2.0(14) . . . . ?
C14 C13 C12 C11 -178.0(7) . . . . ?
F13 C11 C12 O5 20.7(13) . . . . ?
F15 C11 C12 O5 140.2(9) . . . . ?
F14A C11 C12 O5 -70.5(11) . . . . ?
F14 C11 C12 O5 -125.7(8) . . . . ?
F13 C11 C12 C13 -159.3(9) . . . . ?
F15 C11 C12 C13 -39.8(11) . . . . ?
F14A C11 C12 C13 109.5(10) . . . . ?
F14 C11 C12 C13 54.3(11) . . . . ?
O9 C24 C25 F24A 165.2(9) . . . . ?
C23 C24 C25 F24A -13.5(12) . . . . ?
O9 C24 C25 F22A 61.5(8) . . . . ?
C23 C24 C25 F22A -117.1(8) . . . . ?
O9 C24 C25 F23 -40.9(9) . . . . ?
C23 C24 C25 F23 140.5(6) . . . . ?
O9 C24 C25 F22 111.6(15) . . . . ?
C23 C24 C25 F22 -67.0(16) . . . . ?
O9 C24 C25 F24 -147.5(6) . . . . ?
C23 C24 C25 F24 33.9(8) . . . . ?
O15 N5 C45 C49B -35.1(10) . . . . ?
C44 N5 C45 C49B 144.8(8) . . . . ?
O15 N5 C45 C46B 162.9(8) . . . . ?
C44 N5 C45 C46B -17.2(9) . . . . ?
O15 N5 C45 C50A 32.9(9) . . . . ?
C44 N5 C45 C50A -147.3(7) . . . . ?
O15 N5 C45 C50B 84.3(8) . . . . ?
C44 N5 C45 C50B -95.8(7) . . . . ?
O15 N5 C45 C46A -160.3(7) . . . . ?
C44 N5 C45 C46A 19.5(8) . . . . ?
O15 N5 C45 C49A -78.9(7) . . . . ?
C44 N5 C45 C49A 101.0(6) . . . . ?
N5 C45 C46B C47 142.3(11) . . . . ?
C50A C45 C46B C47 -89.9(15) . . . . ?
C49A C45 C46B C47 33.5(14) . . . . ?
N5 C45 C46B C48B -92.7(8) . . . . ?
C50A C45 C46B C48B 35.1(12) . . . . ?
C49A C45 C46B C48B 158.6(9) . . . . ?
N5 C45 C46B N4 24.6(10) . . . . ?
C50A C45 C46B N4 152.4(8) . . . . ?
C49A C45 C46B N4 -84.1(9) . . . . ?
O14 N4 C46B C47 40.9(14) . . . . ?
C44 N4 C46B C47 -159.9(8) . . . . ?
O14 N4 C46B C45 173.4(7) . . . . ?
C44 N4 C46B C45 -27.4(11) . . . . ?
O14 N4 C46B C48B -67.4(13) . . . . ?
C44 N4 C46B C48B 91.8(11) . . . . ?
O14 N4 C46A C47 -37.6(15) . . . . ?
C44 N4 C46A C47 157.0(9) . . . . ?
O14 N4 C46A C48A 74.0(13) . . . . ?
C44 N4 C46A C48A -91.4(10) . . . . ?
O14 N4 C46A C45 -164.7(7) . . . . ?
C44 N4 C46A C45 29.9(11) . . . . ?
C49B C45 C46A C47 89.5(15) . . . . ?
N5 C45 C46A C47 -147.7(10) . . . . ?
C50B C45 C46A C47 -41.1(14) . . . . ?
C49B C45 C46A C48A -28.9(13) . . . . ?
N5 C45 C46A C48A 94.0(9) . . . . ?
C50B C45 C46A C48A -159.5(11) . . . . ?
C49B C45 C46A N4 -150.3(9) . . . . ?
N5 C45 C46A N4 -27.5(10) . . . . ?
C50B C45 C46A N4 79.0(11) . . . . ?

_refine_diff_density_max         1.718
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.144



####################################################################### 
# 
# 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_5Ho
_audit_block_doi                 10.5517/ccdc.csd.cc1q8f9q
_database_code_depnum_ccdc_archive 'CCDC 1587023'
_audit_update_record             
;
2017-11-22 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H72 Cu2 F60 Ho2 N10 O30'
_chemical_formula_sum            'C100 H72 Cu2 F60 Ho2 N10 O30'
_chemical_formula_weight         3490.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.2840(11)
_cell_length_b                   15.4481(6)
_cell_length_c                   16.3334(11)
_cell_angle_alpha                67.586(5)
_cell_angle_beta                 87.787(6)
_cell_angle_gamma                65.763(5)
_cell_volume                     3218.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    11019
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_F_000             1714
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.703
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42095
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.074
_diffrn_reflns_theta_max         27.694
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             15068
_reflns_number_gt                13148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
DFIX 2 C48B C50B C48A C49A
DFIX 2.2 C46A C50B
DFIX 2.5 C48A C49A
DFIX 1.2 0.01 H49a H48c
DFIX 1.2 0.01 H48d H50f
DFIX 1.38 0.001 F22B C25
DFIX 1.38 0.01 F22A C25
DFIX 1.38 0.001 C25 F23
DFIX 1.8 0.01 F22B F23
DFIX 1.83 0.01 F23 F22B
DFIX 1.38 0.001 F12A C10
DFIX 1.8 F10 F12A
DFIX 1.38 0.001 C26 F27
DFIX 2.154 0.01 C48B C50B
DFIX 1.6 0.01 C48B H50f
DFIX 1.38 0.001 C11 F15
DFIX 1.38 0.001 C6 F7
DFIX 1.38 0.001 C10 F11
DFIX 1.6 0.01 C48A H49a
DFIX 1.38 0.001 C11 F13
DFIX 1.38 0.001 C11 F14
DELU C47 C46A C46B
DELU F15 C11
DELU C47 C46A C46B H47b H47f H47a H47d H47c H47e
DELU C48A C46B C46A C48B C47 H47d H47c H47e H47a H47f H47b
DELU C47 C48A C46B C46A C48B C49B C49A C50A C50B H47b H47f H47a H47d H47c H47e
DELU 0.001 0.001 C47 C48A C48B C46B C46A C45 C49A C49B C50A C50B H47e H47c =
 H47d H47b H47f H47a
DELU C25 F23
DELU 0.001 0.001 F27 C26
DELU C6 F7
DELU C10 F11
DELU C11 F15
ISOR 0.01 0.01 F23 F22B
ISOR 0.01 0.01 C50B
ISOR 0.01 0.01 C46A
ISOR 0.001 0.001 F22A
ISOR 0.001 0.001 F27
ISOR 0.01 0.01 F12A
ISOR 0.01 0.01 C11 C15
ISOR 0.01 0.01 F27A
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+13.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14643
_refine_ls_number_parameters     1026
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1636
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.89189(2) -0.00991(2) 0.45104(2) 0.02406(8) Uani 1 1 d . . . . .
Cu1 Cu 0.67477(4) 0.69872(5) 0.20043(4) 0.02431(13) Uani 1 1 d . . . . .
F30 F 0.5075(4) 0.9461(4) -0.0528(3) 0.0864(18) Uani 1 1 d . . . . .
F12 F 0.5446(5) 0.3273(7) 0.4494(6) 0.152(4) Uani 1 1 d . . . . .
F18 F 0.8195(4) 0.2339(4) 0.1312(4) 0.0834(16) Uani 1 1 d . . . . .
F3 F 0.8854(4) -0.3368(4) 0.4797(4) 0.0718(13) Uani 1 1 d . . . . .
F1 F 1.0228(5) -0.4107(4) 0.4440(4) 0.0811(17) Uani 1 1 d . . . . .
F10 F 0.5882(5) 0.3094(6) 0.3353(5) 0.126(3) Uani 1 1 d . U . . .
F2 F 1.0101(3) -0.4039(3) 0.5724(3) 0.0571(10) Uani 1 1 d . . . . .
F19 F 0.7707(4) 0.4392(4) 0.4759(3) 0.0728(14) Uani 1 1 d . . . . .
F21 F 0.7330(6) 0.5701(5) 0.5077(3) 0.099(2) Uani 1 1 d . . . . .
F7 F 0.6547(5) -0.0813(6) 0.6718(5) 0.116(3) Uani 1 1 d . . . . .
F17 F 0.6875(5) 0.2333(5) 0.0996(4) 0.107(2) Uani 1 1 d . . . . .
F25 F 0.6824(6) 0.4040(4) 0.1607(4) 0.115(3) Uani 1 1 d D . . . .
F11B F 0.6644(13) 0.3624(11) 0.3826(12) 0.081(5) Uani 0.5 1 d D U P A 2
F27 F 0.6487(5) 0.4818(5) 0.0204(4) 0.0935(18) Uani 1 1 d D . . . .
F28 F 0.6345(4) 0.8846(3) -0.1086(3) 0.0665(12) Uani 1 1 d . . . . .
F4 F 1.1569(4) -0.2038(4) 0.2507(4) 0.0706(14) Uani 1 1 d . . . . .
F5 F 1.1744(4) -0.0888(5) 0.2815(4) 0.0862(18) Uani 1 1 d . . . . .
F29 F 0.5131(4) 0.8556(4) -0.1266(3) 0.0808(16) Uani 1 1 d . . . . .
F8 F 0.7657(3) -0.0819(5) 0.7453(3) 0.0878(18) Uani 1 1 d . . . . .
F16 F 0.8247(6) 0.1075(5) 0.1087(4) 0.106(2) Uani 1 1 d . . . . .
F9 F 0.6238(6) 0.0356(7) 0.7031(5) 0.136(3) Uani 1 1 d . . . . .
F6 F 1.0529(5) -0.0515(6) 0.1974(4) 0.110(2) Uani 1 1 d . . . . .
O11 O 0.6473(2) 0.7808(3) 0.0742(2) 0.0281(7) Uani 1 1 d . . . . .
O13 O 0.9081(3) 0.7986(3) -0.0659(2) 0.0318(8) Uani 1 1 d . . . . .
O8 O 0.7066(3) 0.6192(3) 0.3270(2) 0.0384(9) Uani 1 1 d . . . . .
O14 O 0.6986(4) 0.7095(4) -0.1668(3) 0.0681(17) Uani 1 1 d . . . . .
O12 O 0.8042(2) 0.6899(2) 0.20744(19) 0.0198(6) Uani 1 1 d . . . . .
O4 O 0.7682(3) 0.1525(3) 0.4323(3) 0.0390(9) Uani 1 1 d . . . . .
O9 O 0.5368(3) 0.7362(3) 0.2052(3) 0.0339(8) Uani 1 1 d . . . . .
O15 O 0.9276(3) 0.3770(3) -0.1002(2) 0.0313(8) Uani 1 1 d . . . . .
O3 O 0.8127(3) -0.0309(4) 0.5779(3) 0.0397(9) Uani 1 1 d . . . . .
O7 O 0.9761(2) 0.0936(2) 0.4339(2) 0.0209(6) Uani 1 1 d . . . . .
O2 O 1.0211(3) -0.0695(3) 0.3730(2) 0.0311(7) Uani 1 1 d . . . . .
O1 O 0.9336(3) -0.1867(3) 0.4851(2) 0.0320(8) Uani 1 1 d . . . . .
O6 O 0.8446(3) 0.0840(3) 0.2951(2) 0.0359(8) Uani 1 1 d . . . . .
O10 O 0.6820(3) 0.5672(3) 0.1706(3) 0.0347(8) Uani 1 1 d . . . . .
O5 O 0.7529(3) -0.0232(4) 0.4139(3) 0.0425(9) Uani 1 1 d . U . . .
N1 N 0.9243(3) 0.3551(3) 0.2106(2) 0.0173(7) Uani 1 1 d . . . . .
N3 N 0.8779(3) 0.7971(3) 0.0075(2) 0.0201(7) Uani 1 1 d . . . . .
N5 N 0.8584(3) 0.4653(3) -0.1401(3) 0.0267(8) Uani 1 1 d . . . . .
N2 N 0.8307(3) 0.7457(3) 0.1377(2) 0.0170(6) Uani 1 1 d . . . . .
N4 N 0.7515(4) 0.6243(4) -0.1734(3) 0.0459(14) Uani 1 1 d . . . . .
C34 C 0.8485(3) 0.6284(3) -0.0214(3) 0.0186(8) Uani 1 1 d . . . . .
H34 H 0.8297 0.6896 -0.0724 0.022 Uiso 1 1 calc R U . . .
C18 C 0.9602(3) 0.1773(3) 0.3620(3) 0.0199(8) Uani 1 1 d . . . . .
C32 C 0.8990(3) 0.5342(3) 0.1383(3) 0.0172(7) Uani 1 1 d . . . . .
H32 H 0.9144 0.5323 0.1937 0.021 Uiso 1 1 calc R U . . .
C21 C 0.7014(5) 0.5239(6) 0.4733(4) 0.0597(18) Uani 1 1 d D U . . .
C35 C 0.8542(3) 0.5390(3) -0.0274(3) 0.0186(8) Uani 1 1 d . . . . .
C1 C 0.9749(5) -0.3514(5) 0.4876(4) 0.0465(15) Uani 1 1 d . . . . .
C36 C 0.8829(3) 0.4463(3) 0.0494(3) 0.0185(8) Uani 1 1 d . . . . .
H36 H 0.8880 0.3859 0.0456 0.022 Uiso 1 1 calc R U . . .
C17 C 0.8946(3) 0.2753(3) 0.3580(3) 0.0233(9) Uani 1 1 d . . . . .
H17 H 0.8628 0.2809 0.4067 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7727(6) 0.1129(6) 0.2443(5) 0.0560(17) Uani 1 1 d . . . . .
C44 C 0.8224(3) 0.5431(3) -0.1124(3) 0.0241(9) Uani 1 1 d . . . . .
C41 C 0.9481(7) 0.9018(7) 0.0308(6) 0.066(2) Uani 1 1 d . . . . .
H41A H 0.9984 0.8415 0.0750 0.099 Uiso 1 1 calc R U . . .
H41B H 0.9364 0.9613 0.0431 0.099 Uiso 1 1 calc R U . . .
H41C H 0.9679 0.9122 -0.0274 0.099 Uiso 1 1 calc R U . . .
C4 C 1.0578(4) -0.1441(4) 0.3528(4) 0.0325(10) Uani 1 1 d . . . . .
C42 C 0.7273(5) 0.9128(4) 0.1422(5) 0.0474(16) Uani 1 1 d . . . . .
H42A H 0.6803 0.9242 0.0974 0.071 Uiso 1 1 calc R U . . .
H42B H 0.7243 0.9782 0.1365 0.071 Uiso 1 1 calc R U . . .
H42C H 0.7137 0.8785 0.2005 0.071 Uiso 1 1 calc R U . . .
C22 C 0.6486(4) 0.5962(4) 0.3777(4) 0.0372(12) Uani 1 1 d . . . . .
C40 C 0.7741(6) 0.9784(6) -0.0348(5) 0.0546(15) Uani 1 1 d . U . . .
H40A H 0.7918 0.9889 -0.0937 0.082 Uiso 1 1 calc R U . . .
H40B H 0.7611 1.0390 -0.0238 0.082 Uiso 1 1 calc R U . . .
H40C H 0.7171 0.9660 -0.0304 0.082 Uiso 1 1 calc R U . . .
C28 C 0.5938(4) 0.6817(5) 0.0262(4) 0.0403(13) Uani 1 1 d . . . . .
H28 H 0.5568 0.6858 -0.0202 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6355(4) 0.5877(5) 0.1009(4) 0.0391(12) Uani 1 1 d . . . . .
C20 C 0.9878(3) 0.2618(3) 0.2131(3) 0.0223(8) Uani 1 1 d . . . . .
H20 H 1.0194 0.2580 0.1639 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6212(5) 0.2957(6) 0.4113(7) 0.069(2) Uani 1 1 d D U . . .
C15 C 0.7755(8) 0.1747(6) 0.1446(5) 0.075(3) Uani 1 1 d . . . . .
C6 C 0.6981(6) -0.0312(8) 0.6786(5) 0.066(2) Uani 1 1 d . . . . .
C33 C 0.8712(3) 0.6257(3) 0.0612(3) 0.0159(7) Uani 1 1 d . . . . .
C37 C 0.8612(3) 0.7203(3) 0.0690(3) 0.0172(7) Uani 1 1 d . . . . .
C16 C 0.8778(3) 0.3621(3) 0.2825(3) 0.0235(9) Uani 1 1 d . . . . .
H16 H 0.8342 0.4266 0.2800 0.028 Uiso 1 1 calc R U . . .
C13 C 0.6934(6) 0.0910(8) 0.2632(6) 0.070(2) Uani 1 1 d . . . . .
H13 H 0.6405 0.1224 0.2191 0.084 Uiso 1 1 calc R U . . .
C38 C 0.8284(3) 0.8455(3) 0.1298(3) 0.0225(8) Uani 1 1 d . . . . .
C19 C 1.0059(3) 0.1731(3) 0.2870(3) 0.0236(9) Uani 1 1 d . . . . .
H19 H 1.0489 0.1094 0.2874 0.028 Uiso 1 1 calc R U . . .
C2 C 0.9855(4) -0.2485(4) 0.4520(4) 0.0333(11) Uani 1 1 d . . . . .
C3 C 1.0461(4) -0.2360(4) 0.3894(4) 0.0356(11) Uani 1 1 d . . . . .
H3 H 1.0800 -0.2892 0.3708 0.043 Uiso 1 1 calc R U . . .
C39 C 0.8560(4) 0.8864(4) 0.0334(3) 0.0312(9) Uani 1 1 d . U . . .
C29 C 0.6047(4) 0.7676(4) 0.0184(3) 0.0326(11) Uani 1 1 d . . . . .
C43 C 0.9014(6) 0.8208(6) 0.2040(4) 0.0547(19) Uani 1 1 d . . . . .
H43A H 0.8850 0.7857 0.2605 0.082 Uiso 1 1 calc R U . . .
H43B H 0.9011 0.8839 0.2019 0.082 Uiso 1 1 calc R U . . .
H43C H 0.9648 0.7770 0.1969 0.082 Uiso 1 1 calc R U . . .
C30 C 0.5645(5) 0.8639(5) -0.0685(4) 0.0497(16) Uani 1 1 d . . . . .
C31 C 0.9033(3) 0.4472(3) 0.1305(3) 0.0171(7) Uani 1 1 d . . . . .
C24 C 0.5041(4) 0.6939(5) 0.2729(4) 0.0427(13) Uani 1 1 d . U . . .
C26 C 0.6251(4) 0.5006(4) 0.0962(3) 0.0737(19) Uani 1 1 d D U . . .
C5 C 1.1181(6) -0.1291(6) 0.2767(6) 0.0549(18) Uani 1 1 d . . . . .
C7 C 0.7310(5) 0.0237(7) 0.5927(5) 0.0561(18) Uani 1 1 d . . . . .
C23 C 0.5525(4) 0.6266(5) 0.3582(4) 0.0454(14) Uani 1 1 d . . . . .
H23 H 0.5187 0.6018 0.4028 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6925(5) 0.1828(6) 0.4652(5) 0.0549(17) Uani 1 1 d . . . . .
C8 C 0.6675(5) 0.1245(7) 0.5419(5) 0.062(2) Uani 1 1 d . . . . .
H8 H 0.6073 0.1537 0.5592 0.075 Uiso 1 1 calc R U . . .
C12 C 0.6920(5) 0.0210(7) 0.3495(5) 0.064(2) Uani 1 1 d D U . . .
F20 F 0.6391(3) 0.4947(4) 0.5285(3) 0.0727(12) Uani 1 1 d D U . . .
C45 C 0.8055(4) 0.4962(4) -0.2289(4) 0.0380(11) Uani 1 1 d . U . . .
C46B C 0.7150(10) 0.5880(11) -0.2384(9) 0.044(3) Uani 0.504(19) 1 d . U P B 1
C48A C 0.8164(15) 0.6665(11) -0.3200(8) 0.068(3) Uani 0.5 1 d . U P B 2
H48A H 0.7987 0.7332 -0.3187 0.103 Uiso 0.5 1 calc R U P B 2
H48B H 0.8040 0.6748 -0.3803 0.103 Uiso 0.5 1 calc R U P B 2
H48C H 0.8841 0.6239 -0.2980 0.103 Uiso 0.5 1 calc R U P B 2
C49A C 0.8794(11) 0.5230(13) -0.2937(9) 0.048(4) Uani 0.46(2) 1 d . U P B 1
H49A H 0.8804 0.5855 -0.2958 0.072 Uiso 0.46(2) 1 calc R U P B 1
H49B H 0.8593 0.5325 -0.3526 0.072 Uiso 0.46(2) 1 calc R U P B 1
H49C H 0.9431 0.4672 -0.2717 0.072 Uiso 0.46(2) 1 calc R U P B 1
C47 C 0.6657(8) 0.6769(6) -0.3171(6) 0.087(3) Uani 1 1 d . U . . .
H47A H 0.6090 0.7241 -0.3036 0.131 Uiso 0.504(19) 1 calc R U P B 1
H47B H 0.7077 0.7100 -0.3412 0.131 Uiso 0.504(19) 1 calc R U P B 1
H47C H 0.6470 0.6572 -0.3603 0.131 Uiso 0.504(19) 1 calc R U P B 1
H47D H 0.6713 0.6704 -0.3735 0.131 Uiso 0.496(19) 1 calc R U P B 2
H47E H 0.6192 0.6532 -0.2880 0.131 Uiso 0.496(19) 1 calc R U P B 2
H47F H 0.6450 0.7482 -0.3271 0.131 Uiso 0.496(19) 1 calc R U P B 2
C48B C 0.6295(11) 0.5594(18) -0.2036(14) 0.081(4) Uani 0.5 1 d . U P B 1
H48D H 0.6529 0.4991 -0.1483 0.122 Uiso 0.5 1 calc R U P B 1
H48E H 0.6035 0.5454 -0.2471 0.122 Uiso 0.5 1 calc R U P B 1
H48F H 0.5798 0.6163 -0.1940 0.122 Uiso 0.5 1 calc R U P B 1
C46A C 0.7577(12) 0.6158(10) -0.2619(8) 0.044(2) Uani 0.496(19) 1 d . U P B 2
C50A C 0.7981(11) 0.4077(10) -0.2419(9) 0.044(4) Uani 0.478(19) 1 d . . P B 1
H50A H 0.8620 0.3555 -0.2374 0.066 Uiso 0.478(19) 1 calc R U P B 1
H50B H 0.7632 0.4328 -0.2999 0.066 Uiso 0.478(19) 1 calc R U P B 1
H50C H 0.7645 0.3784 -0.1967 0.066 Uiso 0.478(19) 1 calc R U P B 1
C50B C 0.7316(11) 0.4504(13) -0.1988(12) 0.068(5) Uani 0.522(19) 1 d . U P B 2
H50D H 0.7640 0.3763 -0.1775 0.102 Uiso 0.522(19) 1 calc R U P B 2
H50E H 0.6829 0.4772 -0.2485 0.102 Uiso 0.522(19) 1 calc R U P B 2
H50F H 0.7016 0.4693 -0.1517 0.102 Uiso 0.522(19) 1 calc R U P B 2
C49B C 0.8675(12) 0.4535(13) -0.2864(9) 0.072(7) Uani 0.54(2) 1 d . . P B 2
H49D H 0.9238 0.4669 -0.2888 0.108 Uiso 0.54(2) 1 calc R U P B 2
H49E H 0.8326 0.4852 -0.3455 0.108 Uiso 0.54(2) 1 calc R U P B 2
H49F H 0.8872 0.3800 -0.2630 0.108 Uiso 0.54(2) 1 calc R U P B 2
C11 C 0.6044(6) -0.0018(7) 0.3669(5) 0.098(2) Uani 1 1 d D U . . .
F14 F 0.5833(8) -0.0321(10) 0.3038(7) 0.080(3) Uani 0.5 1 d D U P C 1
F13 F 0.5965(16) -0.0786(14) 0.4413(12) 0.161(7) Uani 0.53(3) 1 d D U P C 1
F15 F 0.5234(7) 0.0868(9) 0.3173(11) 0.147(6) Uani 0.647(19) 1 d D U P C 2
F11A F 0.6553(17) 0.3442(17) 0.4321(17) 0.124(9) Uani 0.5 1 d . . P A 1
F14A F 0.6365(12) -0.0997(9) 0.3677(15) 0.155(7) Uani 0.5 1 d D U P C 2
F13A F 0.5796(11) -0.0217(17) 0.4484(8) 0.088(5) Uani 0.47(3) 1 d D U P C 2
F15A F 0.5386(19) 0.0602(16) 0.400(2) 0.136(9) Uani 0.353(19) 1 d D U P C 1
F26 F 0.5331(5) 0.5057(6) 0.1031(5) 0.110(2) Uani 1 1 d D U . . .
F24 F 0.3454(3) 0.8200(4) 0.2070(4) 0.109(3) Uani 1 1 d D . . . .
F23 F 0.3584(7) 0.7159(9) 0.3370(6) 0.071(3) Uani 0.532(18) 1 d D U P D 1
C25 C 0.4057(4) 0.7184(4) 0.2599(4) 0.081(2) Uani 1 1 d D U . . .
F22 F 0.3871(6) 0.6821(9) 0.2004(7) 0.144(5) Uani 0.791(17) 1 d D U P D 2
F23A F 0.3558(6) 0.6660(9) 0.3126(6) 0.068(5) Uani 0.468(18) 1 d D . P D 2
F22A F 0.3785(14) 0.6401(12) 0.2713(13) 0.072(7) Uani 0.209(17) 1 d D U P D 1


_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
Ho1 O5 2.340(4) . ?
Ho1 O3 2.342(4) . ?
Ho1 O4 2.351(4) . ?
Ho1 O7 2.360(3) 2_756 ?
Ho1 O6 2.362(4) . ?
Ho1 O2 2.362(3) . ?
Ho1 O1 2.369(3) . ?
Ho1 O7 2.369(3) . ?
Ho1 Ho1 3.8967(5) 2_756 ?
Cu1 O8 1.916(4) . ?
Cu1 O11 1.916(3) . ?
Cu1 O12 1.931(3) . ?
Cu1 O9 1.951(4) . ?
Cu1 O10 2.224(4) . ?
F30 C30 1.325(8) . ?
F12 C10 1.305(10) . ?
F18 C15 1.295(10) . ?
F3 C1 1.296(9) . ?
F1 C1 1.336(8) . ?
F10 C10 1.264(12) . ?
F2 C1 1.307(8) . ?
F19 C21 1.288(9) . ?
F21 C21 1.291(9) . ?
F7 C6 1.242(10) . ?
F17 C15 1.318(11) . ?
F25 C26 1.3790(10) . ?
F11B C10 1.373(9) . ?
F27 C26 1.3790(10) . ?
F28 C30 1.320(9) . ?
F4 C5 1.287(8) . ?
F5 C5 1.271(8) . ?
F29 C30 1.330(8) . ?
F8 C6 1.280(10) . ?
F16 C15 1.333(11) . ?
F9 C6 1.355(11) . ?
F6 C5 1.430(11) . ?
O11 C29 1.262(6) . ?
O13 N3 1.263(5) . ?
O8 C22 1.255(7) . ?
O14 N4 1.275(6) . ?
O12 N2 1.307(5) . ?
O4 C9 1.244(8) . ?
O9 C24 1.254(7) . ?
O15 N5 1.263(5) . ?
O3 C7 1.263(9) . ?
O7 C18 1.310(5) . ?
O7 Ho1 2.360(3) 2_756 ?
O2 C4 1.224(6) . ?
O1 C2 1.254(7) . ?
O6 C14 1.216(8) . ?
O10 C27 1.226(7) . ?
O5 C12 1.202(8) . ?
N1 C20 1.353(5) . ?
N1 C16 1.365(5) . ?
N1 C31 1.441(5) . ?
N3 C37 1.342(5) . ?
N3 C39 1.500(5) . ?
N5 C44 1.344(6) . ?
N5 C45 1.494(6) . ?
N2 C37 1.332(5) . ?
N2 C38 1.484(5) . ?
N4 C44 1.325(6) . ?
N4 C46A 1.497(12) . ?
N4 C46B 1.585(12) . ?
C34 C33 1.388(5) . ?
C34 C35 1.388(6) . ?
C34 H34 0.9300 . ?
C18 C19 1.396(6) . ?
C18 C17 1.409(6) . ?
C32 C31 1.373(6) . ?
C32 C33 1.398(5) . ?
C32 H32 0.9300 . ?
C21 F20 1.3791(10) . ?
C21 C22 1.537(8) . ?
C35 C36 1.405(5) . ?
C35 C44 1.459(6) . ?
C1 C2 1.545(7) . ?
C36 C31 1.379(5) . ?
C36 H36 0.9300 . ?
C17 C16 1.365(6) . ?
C17 H17 0.9300 . ?
C14 C13 1.382(12) . ?
C14 C15 1.551(11) . ?
C41 C39 1.518(9) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C4 C3 1.399(7) . ?
C4 C5 1.521(8) . ?
C42 C38 1.525(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C22 C23 1.355(9) . ?
C40 C39 1.507(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C28 C29 1.363(9) . ?
C28 C27 1.397(9) . ?
C28 H28 0.9300 . ?
C27 C26 1.448(8) . ?
C20 C19 1.366(6) . ?
C20 H20 0.9300 . ?
C10 F11A 1.22(2) . ?
C10 C9 1.532(11) . ?
C6 C7 1.525(10) . ?
C33 C37 1.460(5) . ?
C16 H16 0.9300 . ?
C13 C12 1.418(12) . ?
C13 H13 0.9300 . ?
C38 C43 1.504(7) . ?
C38 C39 1.570(6) . ?
C19 H19 0.9300 . ?
C2 C3 1.366(8) . ?
C3 H3 0.9300 . ?
C29 C30 1.520(8) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C24 C25 1.397(8) . ?
C24 C23 1.384(9) . ?
C26 F26 1.3786(10) . ?
C7 C8 1.376(12) . ?
C23 H23 0.9300 . ?
C9 C8 1.382(12) . ?
C8 H8 0.9300 . ?
C12 C11 1.510(8) . ?
C45 C49B 1.451(14) . ?
C45 C46B 1.479(13) . ?
C45 C50A 1.509(13) . ?
C45 C50B 1.539(16) . ?
C45 C46A 1.549(14) . ?
C45 C49A 1.588(17) . ?
C46B C47 1.409(15) . ?
C46B C48B 1.56(3) . ?
C48A C46A 1.51(3) . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C49A H49A 0.9600 . ?
C49A H49B 0.9600 . ?
C49A H49C 0.9600 . ?
C47 C46A 1.428(15) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 H47D 0.9600 . ?
C47 H47E 0.9600 . ?
C47 H47F 0.9600 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 0.9600 . ?
C11 F13A 1.325(9) . ?
C11 F15A 1.33(2) . ?
C11 F14 1.3787(10) . ?
C11 F15 1.3798(10) . ?
C11 F13 1.3800(10) . ?
C11 F14A 1.3801(10) . ?
F24 C25 1.3780(10) . ?
F23 C25 1.423(8) . ?
C25 F23A 1.3784(10) . ?
C25 F22A 1.3796(10) . ?
C25 F22 1.3798(10) . ?

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 Ho1 O3 73.69(14) . . ?
O5 Ho1 O4 77.70(16) . . ?
O3 Ho1 O4 71.70(15) . . ?
O5 Ho1 O7 140.34(13) . 2_756 ?
O3 Ho1 O7 78.90(12) . 2_756 ?
O4 Ho1 O7 119.89(13) . 2_756 ?
O5 Ho1 O6 72.43(14) . . ?
O3 Ho1 O6 135.97(14) . . ?
O4 Ho1 O6 74.27(14) . . ?
O7 Ho1 O6 143.67(12) 2_756 . ?
O5 Ho1 O2 113.77(14) . . ?
O3 Ho1 O2 152.20(14) . . ?
O4 Ho1 O2 135.26(13) . . ?
O7 Ho1 O2 79.85(12) 2_756 . ?
O6 Ho1 O2 69.40(13) . . ?
O5 Ho1 O1 71.89(15) . . ?
O3 Ho1 O1 86.53(14) . . ?
O4 Ho1 O1 146.59(14) . . ?
O7 Ho1 O1 78.43(11) 2_756 . ?
O6 Ho1 O1 108.40(13) . . ?
O2 Ho1 O1 71.76(12) . . ?
O5 Ho1 O7 148.99(13) . . ?
O3 Ho1 O7 113.44(13) . . ?
O4 Ho1 O7 76.49(13) . . ?
O7 Ho1 O7 69.04(11) 2_756 . ?
O6 Ho1 O7 84.20(12) . . ?
O2 Ho1 O7 74.74(12) . . ?
O1 Ho1 O7 136.55(12) . . ?
O5 Ho1 Ho1 170.88(10) . 2_756 ?
O3 Ho1 Ho1 97.20(10) . 2_756 ?
O4 Ho1 Ho1 99.20(10) . 2_756 ?
O7 Ho1 Ho1 34.60(7) 2_756 2_756 ?
O6 Ho1 Ho1 115.24(10) . 2_756 ?
O2 Ho1 Ho1 74.53(9) . 2_756 ?
O1 Ho1 Ho1 108.66(9) . 2_756 ?
O7 Ho1 Ho1 34.44(7) . 2_756 ?
O8 Cu1 O11 177.26(16) . . ?
O8 Cu1 O12 84.70(14) . . ?
O11 Cu1 O12 92.84(13) . . ?
O8 Cu1 O9 92.21(16) . . ?
O11 Cu1 O9 89.85(15) . . ?
O12 Cu1 O9 164.75(15) . . ?
O8 Cu1 O10 93.94(17) . . ?
O11 Cu1 O10 87.95(15) . . ?
O12 Cu1 O10 107.84(14) . . ?
O9 Cu1 O10 87.25(16) . . ?
C29 O11 Cu1 124.7(4) . . ?
C22 O8 Cu1 124.7(4) . . ?
N2 O12 Cu1 119.5(2) . . ?
C9 O4 Ho1 135.2(5) . . ?
C24 O9 Cu1 123.2(4) . . ?
C7 O3 Ho1 132.9(4) . . ?
C18 O7 Ho1 125.0(3) . 2_756 ?
C18 O7 Ho1 123.1(3) . . ?
Ho1 O7 Ho1 110.96(11) 2_756 . ?
C4 O2 Ho1 135.6(3) . . ?
C2 O1 Ho1 133.4(3) . . ?
C14 O6 Ho1 134.3(5) . . ?
C27 O10 Cu1 117.8(4) . . ?
C12 O5 Ho1 135.0(5) . . ?
C20 N1 C16 120.4(4) . . ?
C20 N1 C31 119.7(3) . . ?
C16 N1 C31 119.8(3) . . ?
O13 N3 C37 126.0(4) . . ?
O13 N3 C39 121.0(4) . . ?
C37 N3 C39 113.0(3) . . ?
O15 N5 C44 127.3(4) . . ?
O15 N5 C45 122.0(4) . . ?
C44 N5 C45 110.8(4) . . ?
O12 N2 C37 124.8(3) . . ?
O12 N2 C38 120.8(3) . . ?
C37 N2 C38 114.4(3) . . ?
O14 N4 C44 126.2(4) . . ?
O14 N4 C46A 121.4(6) . . ?
C44 N4 C46A 110.6(6) . . ?
O14 N4 C46B 121.0(6) . . ?
C44 N4 C46B 109.3(6) . . ?
C33 C34 C35 119.4(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
O7 C18 C19 121.9(4) . . ?
O7 C18 C17 120.3(4) . . ?
C19 C18 C17 117.8(4) . . ?
C31 C32 C33 118.6(4) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
F19 C21 F21 110.9(7) . . ?
F19 C21 F20 105.8(6) . . ?
F21 C21 F20 106.2(6) . . ?
F19 C21 C22 111.7(5) . . ?
F21 C21 C22 111.2(6) . . ?
F20 C21 C22 110.7(5) . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 C44 119.9(4) . . ?
C36 C35 C44 119.4(4) . . ?
F3 C1 F2 107.5(5) . . ?
F3 C1 F1 107.4(6) . . ?
F2 C1 F1 107.8(6) . . ?
F3 C1 C2 112.4(6) . . ?
F2 C1 C2 110.1(5) . . ?
F1 C1 C2 111.5(5) . . ?
C31 C36 C35 118.3(4) . . ?
C31 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
O6 C14 C13 128.2(7) . . ?
O6 C14 C15 115.0(7) . . ?
C13 C14 C15 116.6(7) . . ?
N4 C44 N5 109.6(4) . . ?
N4 C44 C35 124.7(4) . . ?
N5 C44 C35 125.7(4) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 C4 C3 126.9(5) . . ?
O2 C4 C5 113.9(5) . . ?
C3 C4 C5 119.1(5) . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C22 C23 129.1(5) . . ?
O8 C22 C21 110.4(5) . . ?
C23 C22 C21 120.6(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C29 C28 C27 122.9(5) . . ?
C29 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
O10 C27 C28 129.0(5) . . ?
O10 C27 C26 114.3(5) . . ?
C28 C27 C26 116.7(5) . . ?
N1 C20 C19 120.7(4) . . ?
N1 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
F11A C10 F10 130.3(15) . . ?
F11A C10 F12 91.8(15) . . ?
F10 C10 F12 104.7(8) . . ?
F10 C10 F11B 97.8(12) . . ?
F12 C10 F11B 114.0(11) . . ?
F11A C10 C9 103.0(13) . . ?
F10 C10 C9 112.1(8) . . ?
F12 C10 C9 113.2(8) . . ?
F11B C10 C9 113.6(9) . . ?
F18 C15 F17 107.4(6) . . ?
F18 C15 F16 105.4(10) . . ?
F17 C15 F16 108.9(7) . . ?
F18 C15 C14 115.0(6) . . ?
F17 C15 C14 111.4(9) . . ?
F16 C15 C14 108.5(6) . . ?
F7 C6 F8 113.6(9) . . ?
F7 C6 F9 96.0(8) . . ?
F8 C6 F9 105.5(7) . . ?
F7 C6 C7 115.5(7) . . ?
F8 C6 C7 112.2(6) . . ?
F9 C6 C7 112.5(8) . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 C37 119.9(4) . . ?
C32 C33 C37 119.4(4) . . ?
N2 C37 N3 109.0(3) . . ?
N2 C37 C33 125.0(4) . . ?
N3 C37 C33 125.9(4) . . ?
C17 C16 N1 120.7(4) . . ?
C17 C16 H16 119.7 . . ?
N1 C16 H16 119.7 . . ?
C14 C13 C12 120.4(7) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
N2 C38 C43 107.0(4) . . ?
N2 C38 C42 108.4(4) . . ?
C43 C38 C42 109.6(5) . . ?
N2 C38 C39 101.4(3) . . ?
C43 C38 C39 114.6(5) . . ?
C42 C38 C39 115.0(4) . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O1 C2 C3 129.2(5) . . ?
O1 C2 C1 113.1(5) . . ?
C3 C2 C1 117.6(5) . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
N3 C39 C40 106.5(5) . . ?
N3 C39 C41 106.4(5) . . ?
C40 C39 C41 112.1(6) . . ?
N3 C39 C38 101.9(3) . . ?
C40 C39 C38 114.5(5) . . ?
C41 C39 C38 114.2(5) . . ?
O11 C29 C28 129.1(5) . . ?
O11 C29 C30 111.2(5) . . ?
C28 C29 C30 119.6(5) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F28 C30 F30 106.7(7) . . ?
F28 C30 F29 107.3(6) . . ?
F30 C30 F29 107.6(5) . . ?
F28 C30 C29 111.4(5) . . ?
F30 C30 C29 110.6(5) . . ?
F29 C30 C29 112.9(6) . . ?
C32 C31 C36 122.4(4) . . ?
C32 C31 N1 118.8(3) . . ?
C36 C31 N1 118.7(4) . . ?
O9 C24 C25 115.3(6) . . ?
O9 C24 C23 128.7(6) . . ?
C25 C24 C23 116.0(5) . . ?
F26 C26 F27 104.4(6) . . ?
F26 C26 F25 103.0(6) . . ?
F27 C26 F25 99.7(5) . . ?
F26 C26 C27 114.3(5) . . ?
F27 C26 C27 116.8(5) . . ?
F25 C26 C27 116.6(5) . . ?
F5 C5 F4 113.3(6) . . ?
F5 C5 F6 101.5(7) . . ?
F4 C5 F6 99.3(7) . . ?
F5 C5 C4 115.4(6) . . ?
F4 C5 C4 117.1(6) . . ?
F6 C5 C4 107.3(6) . . ?
O3 C7 C8 129.2(7) . . ?
O3 C7 C6 114.9(7) . . ?
C8 C7 C6 115.9(7) . . ?
C22 C23 C24 120.8(5) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
O4 C9 C8 126.6(7) . . ?
O4 C9 C10 114.2(7) . . ?
C8 C9 C10 119.1(7) . . ?
C7 C8 C9 120.4(7) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
O5 C12 C13 127.8(7) . . ?
O5 C12 C11 113.6(7) . . ?
C13 C12 C11 118.7(7) . . ?
C49B C45 N5 113.3(7) . . ?
C46B C45 N5 104.4(5) . . ?
C46B C45 C50A 118.4(9) . . ?
N5 C45 C50A 113.8(6) . . ?
C49B C45 C50B 112.3(12) . . ?
N5 C45 C50B 100.1(7) . . ?
C49B C45 C46A 116.6(10) . . ?
N5 C45 C46A 100.9(5) . . ?
C50B C45 C46A 111.9(10) . . ?
C46B C45 C49A 113.5(10) . . ?
N5 C45 C49A 101.0(6) . . ?
C50A C45 C49A 104.7(9) . . ?
C47 C46B C45 127.4(12) . . ?
C47 C46B C48B 100.2(12) . . ?
C45 C46B C48B 112.7(13) . . ?
C47 C46B N4 107.0(10) . . ?
C45 C46B N4 98.5(7) . . ?
C48B C46B N4 110.6(11) . . ?
C46A C48A H48A 109.5 . . ?
C46A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C46A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C45 C49A H49A 109.5 . . ?
C45 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C45 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C46B C47 H47A 109.5 . . ?
C46B C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46B C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46A C47 H47D 109.5 . . ?
C46A C47 H47E 109.5 . . ?
H47D C47 H47E 109.5 . . ?
C46A C47 H47F 109.5 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
C46B C48B H48D 109.5 . . ?
C46B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C46B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47 C46A N4 110.8(11) . . ?
C47 C46A C48A 99.7(12) . . ?
N4 C46A C48A 113.4(12) . . ?
C47 C46A C45 120.9(12) . . ?
N4 C46A C45 99.3(8) . . ?
C48A C46A C45 113.4(12) . . ?
C45 C50A H50A 109.5 . . ?
C45 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C45 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C45 C50B H50D 109.5 . . ?
C45 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C45 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C45 C49B H49D 109.5 . . ?
C45 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C45 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
F15A C11 F14 124.9(16) . . ?
F13A C11 F15 101.0(12) . . ?
F15A C11 F13 82.8(10) . . ?
F14 C11 F13 97.2(14) . . ?
F13A C11 F14A 98.6(13) . . ?
F15 C11 F14A 128.5(12) . . ?
F13A C11 C12 117.8(8) . . ?
F15A C11 C12 112.6(13) . . ?
F14 C11 C12 111.0(7) . . ?
F15 C11 C12 108.4(8) . . ?
F13 C11 C12 126.5(12) . . ?
F14A C11 C12 103.3(10) . . ?
F24 C25 F23A 112.3(6) . . ?
F24 C25 F22A 120.6(11) . . ?
F24 C25 F22 93.1(8) . . ?
F23A C25 F22 82.9(5) . . ?
F24 C25 C24 116.4(5) . . ?
F23A C25 C24 128.1(6) . . ?
F22A C25 C24 118.9(9) . . ?
F22 C25 C24 110.9(6) . . ?
F24 C25 F23 95.5(6) . . ?
F22A C25 F23 80.1(6) . . ?
C24 C25 F23 114.8(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
Cu1 O12 N2 C37 -81.8(4) . . . . ?
Cu1 O12 N2 C38 98.1(4) . . . . ?
Ho1 O7 C18 C19 83.0(5) 2_756 . . . ?
Ho1 O7 C18 C19 -85.0(5) . . . . ?
Ho1 O7 C18 C17 -97.8(5) 2_756 . . . ?
Ho1 O7 C18 C17 94.2(4) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
C33 C34 C35 C44 174.6(4) . . . . ?
C34 C35 C36 C31 1.2(6) . . . . ?
C44 C35 C36 C31 -173.5(4) . . . . ?
O7 C18 C17 C16 -179.4(4) . . . . ?
C19 C18 C17 C16 -0.1(7) . . . . ?
Ho1 O6 C14 C13 -5.9(13) . . . . ?
Ho1 O6 C14 C15 179.6(4) . . . . ?
O14 N4 C44 N5 176.5(7) . . . . ?
C46A N4 C44 N5 -18.9(10) . . . . ?
C46B N4 C44 N5 17.8(9) . . . . ?
O14 N4 C44 C35 -2.2(11) . . . . ?
C46A N4 C44 C35 162.4(9) . . . . ?
C46B N4 C44 C35 -160.9(8) . . . . ?
O15 N5 C44 N4 178.6(5) . . . . ?
C45 N5 C44 N4 -0.9(6) . . . . ?
O15 N5 C44 C35 -2.8(8) . . . . ?
C45 N5 C44 C35 177.8(5) . . . . ?
C34 C35 C44 N4 -31.8(8) . . . . ?
C36 C35 C44 N4 142.9(6) . . . . ?
C34 C35 C44 N5 149.7(5) . . . . ?
C36 C35 C44 N5 -35.5(7) . . . . ?
Ho1 O2 C4 C3 -16.2(9) . . . . ?
Ho1 O2 C4 C5 161.0(5) . . . . ?
Cu1 O8 C22 C23 -5.3(10) . . . . ?
Cu1 O8 C22 C21 175.0(4) . . . . ?
F19 C21 C22 O8 -59.7(7) . . . . ?
F21 C21 C22 O8 64.8(8) . . . . ?
F20 C21 C22 O8 -177.4(6) . . . . ?
F19 C21 C22 C23 120.6(6) . . . . ?
F21 C21 C22 C23 -114.9(7) . . . . ?
F20 C21 C22 C23 2.9(9) . . . . ?
Cu1 O10 C27 C28 15.4(8) . . . . ?
Cu1 O10 C27 C26 -166.1(4) . . . . ?
C29 C28 C27 O10 4.1(10) . . . . ?
C29 C28 C27 C26 -174.4(5) . . . . ?
C16 N1 C20 C19 0.5(7) . . . . ?
C31 N1 C20 C19 -177.4(4) . . . . ?
O6 C14 C15 F18 -35.3(11) . . . . ?
C13 C14 C15 F18 149.5(9) . . . . ?
O6 C14 C15 F17 -157.7(7) . . . . ?
C13 C14 C15 F17 27.0(10) . . . . ?
O6 C14 C15 F16 82.4(9) . . . . ?
C13 C14 C15 F16 -92.9(10) . . . . ?
C35 C34 C33 C32 -0.4(6) . . . . ?
C35 C34 C33 C37 -177.2(4) . . . . ?
C31 C32 C33 C34 -0.2(6) . . . . ?
C31 C32 C33 C37 176.7(4) . . . . ?
O12 N2 C37 N3 177.1(4) . . . . ?
C38 N2 C37 N3 -2.9(5) . . . . ?
O12 N2 C37 C33 -0.9(6) . . . . ?
C38 N2 C37 C33 179.1(4) . . . . ?
O13 N3 C37 N2 179.6(4) . . . . ?
C39 N3 C37 N2 -1.0(5) . . . . ?
O13 N3 C37 C33 -2.5(7) . . . . ?
C39 N3 C37 C33 177.0(4) . . . . ?
C34 C33 C37 N2 142.8(4) . . . . ?
C32 C33 C37 N2 -34.0(6) . . . . ?
C34 C33 C37 N3 -34.8(6) . . . . ?
C32 C33 C37 N3 148.3(4) . . . . ?
C18 C17 C16 N1 -0.3(7) . . . . ?
C20 N1 C16 C17 0.1(7) . . . . ?
C31 N1 C16 C17 178.1(4) . . . . ?
O6 C14 C13 C12 -4.9(15) . . . . ?
C15 C14 C13 C12 169.6(8) . . . . ?
O12 N2 C38 C43 64.8(6) . . . . ?
C37 N2 C38 C43 -115.2(5) . . . . ?
O12 N2 C38 C42 -53.3(5) . . . . ?
C37 N2 C38 C42 126.6(5) . . . . ?
O12 N2 C38 C39 -174.8(4) . . . . ?
C37 N2 C38 C39 5.1(5) . . . . ?
N1 C20 C19 C18 -1.0(7) . . . . ?
O7 C18 C19 C20 -180.0(4) . . . . ?
C17 C18 C19 C20 0.8(7) . . . . ?
Ho1 O1 C2 C3 8.8(9) . . . . ?
Ho1 O1 C2 C1 -169.5(4) . . . . ?
F3 C1 C2 O1 52.6(7) . . . . ?
F2 C1 C2 O1 -67.2(7) . . . . ?
F1 C1 C2 O1 173.3(6) . . . . ?
F3 C1 C2 C3 -126.0(6) . . . . ?
F2 C1 C2 C3 114.3(6) . . . . ?
F1 C1 C2 C3 -5.3(9) . . . . ?
O1 C2 C3 C4 0.4(9) . . . . ?
C1 C2 C3 C4 178.7(5) . . . . ?
O2 C4 C3 C2 3.0(9) . . . . ?
C5 C4 C3 C2 -174.0(6) . . . . ?
O13 N3 C39 C40 63.2(6) . . . . ?
C37 N3 C39 C40 -116.3(5) . . . . ?
O13 N3 C39 C41 -56.6(7) . . . . ?
C37 N3 C39 C41 124.0(5) . . . . ?
O13 N3 C39 C38 -176.5(4) . . . . ?
C37 N3 C39 C38 4.0(5) . . . . ?
N2 C38 C39 N3 -5.0(5) . . . . ?
C43 C38 C39 N3 109.9(5) . . . . ?
C42 C38 C39 N3 -121.7(5) . . . . ?
N2 C38 C39 C40 109.5(5) . . . . ?
C43 C38 C39 C40 -135.6(6) . . . . ?
C42 C38 C39 C40 -7.2(6) . . . . ?
N2 C38 C39 C41 -119.3(5) . . . . ?
C43 C38 C39 C41 -4.4(7) . . . . ?
C42 C38 C39 C41 124.0(6) . . . . ?
Cu1 O11 C29 C28 -20.8(8) . . . . ?
Cu1 O11 C29 C30 160.9(4) . . . . ?
C27 C28 C29 O11 -3.6(10) . . . . ?
C27 C28 C29 C30 174.5(6) . . . . ?
O11 C29 C30 F28 63.7(7) . . . . ?
C28 C29 C30 F28 -114.8(6) . . . . ?
O11 C29 C30 F30 -54.9(7) . . . . ?
C28 C29 C30 F30 126.7(7) . . . . ?
O11 C29 C30 F29 -175.5(5) . . . . ?
C28 C29 C30 F29 6.0(8) . . . . ?
C33 C32 C31 C36 1.3(6) . . . . ?
C33 C32 C31 N1 -175.0(4) . . . . ?
C35 C36 C31 C32 -1.8(7) . . . . ?
C35 C36 C31 N1 174.5(4) . . . . ?
C20 N1 C31 C32 -136.3(4) . . . . ?
C16 N1 C31 C32 45.8(6) . . . . ?
C20 N1 C31 C36 47.3(6) . . . . ?
C16 N1 C31 C36 -130.7(4) . . . . ?
Cu1 O9 C24 C25 -170.2(4) . . . . ?
Cu1 O9 C24 C23 9.7(10) . . . . ?
O10 C27 C26 F26 108.4(6) . . . . ?
C28 C27 C26 F26 -72.9(7) . . . . ?
O10 C27 C26 F27 -129.4(6) . . . . ?
C28 C27 C26 F27 49.3(8) . . . . ?
O10 C27 C26 F25 -11.8(8) . . . . ?
C28 C27 C26 F25 167.0(6) . . . . ?
O2 C4 C5 F5 44.3(9) . . . . ?
C3 C4 C5 F5 -138.3(7) . . . . ?
O2 C4 C5 F4 -178.4(6) . . . . ?
C3 C4 C5 F4 -1.0(10) . . . . ?
O2 C4 C5 F6 -67.9(7) . . . . ?
C3 C4 C5 F6 109.5(7) . . . . ?
Ho1 O3 C7 C8 -12.9(11) . . . . ?
Ho1 O3 C7 C6 166.1(5) . . . . ?
F7 C6 C7 O3 -86.7(9) . . . . ?
F8 C6 C7 O3 45.6(10) . . . . ?
F9 C6 C7 O3 164.5(7) . . . . ?
F7 C6 C7 C8 92.4(10) . . . . ?
F8 C6 C7 C8 -135.3(8) . . . . ?
F9 C6 C7 C8 -16.4(11) . . . . ?
O8 C22 C23 C24 -1.5(11) . . . . ?
C21 C22 C23 C24 178.1(6) . . . . ?
O9 C24 C23 C22 -1.1(11) . . . . ?
C25 C24 C23 C22 178.7(6) . . . . ?
Ho1 O4 C9 C8 15.3(11) . . . . ?
Ho1 O4 C9 C10 -162.9(5) . . . . ?
F11A C10 C9 O4 -79.0(16) . . . . ?
F10 C10 C9 O4 65.1(10) . . . . ?
F12 C10 C9 O4 -176.7(8) . . . . ?
F11B C10 C9 O4 -44.6(14) . . . . ?
F11A C10 C9 C8 102.6(15) . . . . ?
F10 C10 C9 C8 -113.3(9) . . . . ?
F12 C10 C9 C8 4.9(12) . . . . ?
F11B C10 C9 C8 137.0(12) . . . . ?
O3 C7 C8 C9 -4.4(13) . . . . ?
C6 C7 C8 C9 176.7(7) . . . . ?
O4 C9 C8 C7 3.4(13) . . . . ?
C10 C9 C8 C7 -178.5(7) . . . . ?
Ho1 O5 C12 C13 11.1(14) . . . . ?
Ho1 O5 C12 C11 -167.4(5) . . . . ?
C14 C13 C12 O5 2.3(15) . . . . ?
C14 C13 C12 C11 -179.2(8) . . . . ?
O15 N5 C45 C49B -35.3(12) . . . . ?
C44 N5 C45 C49B 144.2(10) . . . . ?
O15 N5 C45 C46B 163.3(9) . . . . ?
C44 N5 C45 C46B -17.1(10) . . . . ?
O15 N5 C45 C50A 32.9(10) . . . . ?
C44 N5 C45 C50A -147.6(8) . . . . ?
O15 N5 C45 C50B 84.4(8) . . . . ?
C44 N5 C45 C50B -96.1(8) . . . . ?
O15 N5 C45 C46A -160.8(8) . . . . ?
C44 N5 C45 C46A 18.7(9) . . . . ?
O15 N5 C45 C49A -78.7(8) . . . . ?
C44 N5 C45 C49A 100.8(7) . . . . ?
N5 C45 C46B C47 143.3(12) . . . . ?
C50A C45 C46B C47 -89.1(17) . . . . ?
C49A C45 C46B C47 34.3(16) . . . . ?
N5 C45 C46B C48B -92.5(10) . . . . ?
C50A C45 C46B C48B 35.2(13) . . . . ?
C49A C45 C46B C48B 158.5(10) . . . . ?
N5 C45 C46B N4 24.2(11) . . . . ?
C50A C45 C46B N4 151.9(9) . . . . ?
C49A C45 C46B N4 -84.8(10) . . . . ?
O14 N4 C46B C47 39.7(15) . . . . ?
C44 N4 C46B C47 -160.4(10) . . . . ?
O14 N4 C46B C45 173.2(7) . . . . ?
C44 N4 C46B C45 -26.9(12) . . . . ?
O14 N4 C46B C48B -68.6(14) . . . . ?
C44 N4 C46B C48B 91.4(12) . . . . ?
O14 N4 C46A C47 -37.2(17) . . . . ?
C44 N4 C46A C47 157.4(10) . . . . ?
O14 N4 C46A C48A 74.0(14) . . . . ?
C44 N4 C46A C48A -91.5(11) . . . . ?
O14 N4 C46A C45 -165.4(8) . . . . ?
C44 N4 C46A C45 29.2(12) . . . . ?
C49B C45 C46A C47 89.1(16) . . . . ?
N5 C45 C46A C47 -147.7(12) . . . . ?
C50B C45 C46A C47 -42.1(15) . . . . ?
C49B C45 C46A N4 -149.7(10) . . . . ?
N5 C45 C46A N4 -26.6(11) . . . . ?
C50B C45 C46A N4 79.1(12) . . . . ?
C49B C45 C46A C48A -29.1(14) . . . . ?
N5 C45 C46A C48A 94.1(10) . . . . ?
C50B C45 C46A C48A -160.2(12) . . . . ?
O5 C12 C11 F13A 31.0(15) . . . . ?
C13 C12 C11 F13A -147.6(13) . . . . ?
O5 C12 C11 F15A 86.0(16) . . . . ?
C13 C12 C11 F15A -92.6(16) . . . . ?
O5 C12 C11 F14 -128.7(9) . . . . ?
C13 C12 C11 F14 52.7(12) . . . . ?
O5 C12 C11 F15 144.7(11) . . . . ?
C13 C12 C11 F15 -33.9(13) . . . . ?
O5 C12 C11 F13 -11.9(19) . . . . ?
C13 C12 C11 F13 169.4(16) . . . . ?
O5 C12 C11 F14A -76.4(12) . . . . ?
C13 C12 C11 F14A 105.0(13) . . . . ?
O9 C24 C25 F24 -40.2(9) . . . . ?
C23 C24 C25 F24 140.0(7) . . . . ?
O9 C24 C25 F23A 162.0(8) . . . . ?
C23 C24 C25 F23A -17.9(11) . . . . ?
O9 C24 C25 F22A 117.3(10) . . . . ?
C23 C24 C25 F22A -62.6(12) . . . . ?
O9 C24 C25 F22 64.5(8) . . . . ?
C23 C24 C25 F22 -115.4(8) . . . . ?
O9 C24 C25 F23 -150.5(7) . . . . ?
C23 C24 C25 F23 29.6(9) . . . . ?

_refine_diff_density_max         1.954
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.163



