# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_GdCu
_database_code_depnum_ccdc_archive 'CCDC 2247570'
loop_
_audit_author_name
_audit_author_address
'CY Jin'
;Nankai University
China
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        GdCu
_chemical_formula_moiety         'C50 H36 Cu F30 Gd N5 O14, 1[CHCl3;]'
_chemical_formula_sum            'C51 H37 Cl3 Cu F30 Gd N5 O14'
_chemical_formula_weight         1840.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3499(4)
_cell_length_b                   12.5775(5)
_cell_length_c                   23.4654(9)
_cell_angle_alpha                78.877(3)
_cell_angle_beta                 81.598(3)
_cell_angle_gamma                75.717(3)
_cell_volume                     3447.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17333
_cell_measurement_temperature    113
_cell_measurement_theta_max      31.9580
_cell_measurement_theta_min      2.0380
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.658
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
R(int) was 0.15337 before and 0.09543 after correction. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39071
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.711
_diffrn_ambient_temperature      113
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    1.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0101679000
_diffrn_orient_matrix_UB_12      -0.0438904000
_diffrn_orient_matrix_UB_13      0.0225799000
_diffrn_orient_matrix_UB_21      -0.0267882000
_diffrn_orient_matrix_UB_22      0.0392469000
_diffrn_orient_matrix_UB_23      0.0185642000
_diffrn_orient_matrix_UB_31      -0.0522439000
_diffrn_orient_matrix_UB_32      0.0035641000
_diffrn_orient_matrix_UB_33      -0.0102522000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11828
_reflns_number_total             15025
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         15025
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          
;         
 'disordered lattice solvent molecules were removed during structural refinement'
The following limitations are used to constrain the disorder of some atoms derived from hexafluoroacetylacetone co-ligands.
SIMU 0.01 0.02 3 F24A F22A F23A F23B F22B F24B F28A F30A F29A F28B F30B F29B
ISOR 0.005 0.01 C19 C18
ISOR 0.01 0.01 F14A F13A F30A F24A
ISOR 0.005 0.005 C18 C19
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
F24A \\sim F22A \\sim F23A \\sim F23B \\sim F22B \\sim F24B \\sim F28A \\sim
F30A \\sim F29A \\sim F28B \\sim F30B \\sim F29B: within 3A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 3A
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F14A) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F30A) \\sim Ueq,
Uanis(F24A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
2. Others
 Sof(F23B)=Sof(F22B)=Sof(F24B)=Sof(F28B)=Sof(F30B)=Sof(F29B)=Sof(F13A)=
 Sof(F14A)=1-FVAR(1)
 Sof(F14)=Sof(F13)=Sof(F28A)=Sof(F30A)=Sof(F29A)=Sof(F24A)=Sof(F22A)=Sof(F23A)=
 FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C46(H46), C40(H40), C48(H48), C50(H50), C41(H41), C3(H3), C44(H44),
 C8(H8), C37(H37), C27(H27), C32(H32)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C18(H18A,
 H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.24963(2) 0.75701(2) 0.84476(2) 0.02463(6) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 1.000000 0.500000 0.02191(14) Uani 1 2 d S . P . .
Cu1 Cu 1.000000 0.500000 0.500000 0.01860(13) Uani 1 2 d S . P . .
F11 F 0.7066(2) 0.78384(19) 0.64847(10) 0.0429(6) Uani 1 1 d . . . . .
O1 O 0.93394(19) 0.53931(19) 0.42461(10) 0.0221(5) Uani 1 1 d . . . . .
O3 O 0.5053(2) 1.13464(19) 0.52760(11) 0.0255(6) Uani 1 1 d . . . . .
F10 F 0.81837(19) 0.8939(2) 0.63927(11) 0.0461(6) Uani 1 1 d . . . . .
O2 O 0.9711(2) 0.32578(19) 0.50676(11) 0.0248(6) Uani 1 1 d . . . . .
O4 O 0.6123(2) 0.90965(19) 0.54900(10) 0.0249(5) Uani 1 1 d . . . . .
O5 O 0.3546(2) 0.93713(19) 0.57095(10) 0.0251(6) Uani 1 1 d . . . . .
F12 F 0.82504(19) 0.7956(2) 0.57224(11) 0.0490(7) Uani 1 1 d . . . . .
O6 O 0.1707(2) 0.84325(19) 0.75387(10) 0.0253(6) Uani 1 1 d . . . . .
F3 F 0.8765(2) 0.4622(2) 0.30025(10) 0.0504(7) Uani 1 1 d . . . . .
O7 O 0.2180(2) 0.59474(19) 0.82031(11) 0.0265(6) Uani 1 1 d . . . . .
F4 F 0.8117(2) 0.1782(2) 0.45949(12) 0.0560(8) Uani 1 1 d . . . . .
F6 F 0.8818(2) 0.1523(2) 0.54040(11) 0.0584(8) Uani 1 1 d . . . . .
O9 O 0.3834(2) 0.8460(2) 0.78287(11) 0.0298(6) Uani 1 1 d . . . . .
F5 F 0.9880(2) 0.10898(19) 0.46492(13) 0.0600(8) Uani 1 1 d . . . . .
O12 O 0.0521(2) 0.7601(2) 0.85670(11) 0.0315(6) Uani 1 1 d . . . . .
F26 F 0.1585(2) 0.6541(2) 1.09148(10) 0.0569(7) Uani 1 1 d . . . . .
O11 O 0.1521(2) 0.9254(2) 0.87415(12) 0.0342(6) Uani 1 1 d . . . . .
O13 O 0.2100(2) 0.6738(2) 0.94060(11) 0.0359(7) Uani 1 1 d . . . . .
N1 N 0.8449(2) 0.5342(2) 0.54444(12) 0.0200(6) Uani 1 1 d . . . . .
F20 F 0.0286(3) 1.1545(2) 0.87009(13) 0.0671(9) Uani 1 1 d . . . . .
O10 O 0.4246(2) 0.6226(2) 0.83766(12) 0.0367(7) Uani 1 1 d . . . . .
F2 F 0.9353(3) 0.6026(3) 0.31188(12) 0.0806(11) Uani 1 1 d . . . . .
F7 F 0.4665(2) 1.3085(2) 0.58581(14) 0.0665(9) Uani 1 1 d . . . . .
F19 F -0.0531(2) 1.0979(2) 0.95374(13) 0.0712(9) Uani 1 1 d . . . . .
F9 F 0.6360(3) 1.2682(2) 0.60491(16) 0.0821(11) Uani 1 1 d . . . . .
F15 F 0.6492(2) 0.9063(2) 0.74938(14) 0.0655(8) Uani 1 1 d . . . . .
O14 O 0.3645(2) 0.8034(2) 0.90500(12) 0.0406(7) Uani 1 1 d . . . . .
F8 F 0.5953(3) 1.3229(2) 0.51680(14) 0.0725(9) Uani 1 1 d . . . . .
N3 N 0.2017(2) 0.8976(2) 0.70378(12) 0.0201(6) Uani 1 1 d . . . . .
F25 F 0.0471(3) 0.6578(3) 1.02997(13) 0.0834(11) Uani 1 1 d . . . . .
N4 N 0.2721(3) 0.4960(2) 0.81020(13) 0.0248(7) Uani 1 1 d . . . . .
F16 F 0.7165(2) 0.5334(3) 0.82804(16) 0.0854(11) Uani 1 1 d . . . . .
N2 N 0.2894(2) 0.9441(2) 0.61854(12) 0.0202(6) Uani 1 1 d . . . . .
F14 F 0.5139(7) 0.9379(6) 0.6870(3) 0.0409(17) Uani 0.569(6) 1 d . . P A 1
F27 F 0.1891(3) 0.5222(2) 1.04233(12) 0.0844(11) Uani 1 1 d . . . . .
F21 F 0.1258(3) 1.0801(2) 0.94209(14) 0.0713(9) Uani 1 1 d . . . . .
F1 F 0.7657(3) 0.5925(2) 0.34094(14) 0.0755(10) Uani 1 1 d . . . . .
O8 O 0.4456(3) 0.3084(2) 0.73142(15) 0.0644(11) Uani 1 1 d . . . . .
N5 N 0.3792(3) 0.3605(3) 0.76882(15) 0.0390(9) Uani 1 1 d . . . . .
F17 F 0.6027(3) 0.4505(3) 0.80442(18) 0.0934(12) Uani 1 1 d . . . . .
F18 F 0.5948(3) 0.4742(3) 0.89206(16) 0.0970(13) Uani 1 1 d . . . . .
C42 C 0.6336(3) 0.5831(3) 0.60821(15) 0.0227(8) Uani 1 1 d . . . . .
C4 C 0.9257(3) 0.3023(3) 0.46957(17) 0.0252(8) Uani 1 1 d . . . . .
C43 C 0.7215(3) 0.5015(3) 0.63140(16) 0.0284(8) Uani 1 1 d . . . . .
H43 H 0.710874 0.461129 0.669633 0.034 Uiso 1 1 calc R U . . .
C2 C 0.9054(3) 0.4746(3) 0.39751(15) 0.0237(8) Uani 1 1 d . . . . .
C47 C 0.3515(3) 0.7457(3) 0.66726(15) 0.0196(7) Uani 1 1 d . . . . .
C45 C 0.5217(3) 0.6115(3) 0.64292(15) 0.0227(8) Uani 1 1 d . . . . .
C49 C 0.3796(3) 0.5546(3) 0.71621(15) 0.0239(8) Uani 1 1 d . . . . .
C7 C 0.5767(3) 1.1420(3) 0.55824(16) 0.0271(8) Uani 1 1 d . . . . .
C24 C 0.3425(3) 0.4728(3) 0.76376(16) 0.0286(9) Uani 1 1 d . . . . .
C46 C 0.4571(3) 0.7205(3) 0.63512(15) 0.0220(7) Uani 1 1 d . . . . .
H46 H 0.484445 0.777057 0.608221 0.026 Uiso 1 1 calc R U . . .
C16 C 0.1330(3) 1.0121(3) 0.68310(15) 0.0226(8) Uani 1 1 d . . . . .
C40 C 0.7597(3) 0.6117(3) 0.52195(15) 0.0238(8) Uani 1 1 d . . . . .
H40 H 0.772228 0.650325 0.483475 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2829(3) 0.8588(3) 0.66328(14) 0.0188(7) Uani 1 1 d . . . . .
C48 C 0.3120(3) 0.6613(3) 0.70570(14) 0.0220(8) Uani 1 1 d . . . . .
H48 H 0.238034 0.676672 0.724999 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6679(3) 0.9468(3) 0.57830(15) 0.0250(8) Uani 1 1 d . . . . .
C13 C 0.2162(3) 1.0528(3) 0.63149(16) 0.0242(8) Uani 1 1 d . . . . .
C50 C 0.4835(3) 0.5293(3) 0.68406(16) 0.0263(8) Uani 1 1 d . . . . .
H50 H 0.528643 0.455855 0.690046 0.032 Uiso 1 1 calc R U . . .
F13 F 0.4836(6) 1.0198(6) 0.7615(3) 0.0499(17) Uani 0.569(6) 1 d . . P A 1
C41 C 0.6549(3) 0.6380(3) 0.55191(16) 0.0256(8) Uani 1 1 d . . . . .
H41 H 0.597093 0.693675 0.534089 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8961(3) 0.3661(3) 0.41497(17) 0.0315(9) Uani 1 1 d . . . . .
H3 H 0.868448 0.331993 0.389094 0.038 Uiso 1 1 calc R U . . .
C44 C 0.8238(3) 0.4796(3) 0.59866(16) 0.0266(8) Uani 1 1 d . . . . .
H44 H 0.882522 0.423118 0.615123 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6584(3) 1.0565(3) 0.58467(17) 0.0308(9) Uani 1 1 d . . . . .
H8 H 0.708027 1.073426 0.607216 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3324(3) 0.2994(3) 0.82481(17) 0.0328(9) Uani 1 1 d . . . . .
C10 C 0.7567(3) 0.8541(3) 0.61029(18) 0.0346(9) Uani 1 1 d . . . . .
C14 C 0.0262(3) 0.9942(3) 0.66427(19) 0.0386(10) Uani 1 1 d . . . . .
H14A H 0.046132 0.952736 0.631472 0.058 Uiso 1 1 calc R U . . .
H14B H -0.023653 1.066388 0.652217 0.058 Uiso 1 1 calc R U . . .
H14C H -0.012204 0.951835 0.697059 0.058 Uiso 1 1 calc R U . . .
C5 C 0.9013(3) 0.1844(3) 0.48325(19) 0.0356(10) Uani 1 1 d . . . . .
C15 C 0.1042(4) 1.0783(3) 0.73278(17) 0.0368(10) Uani 1 1 d . . . . .
H15A H 0.049994 1.047858 0.762172 0.055 Uiso 1 1 calc R U . . .
H15B H 0.071418 1.156201 0.717798 0.055 Uiso 1 1 calc R U . . .
H15C H 0.172584 1.073760 0.750560 0.055 Uiso 1 1 calc R U . . .
C36 C 0.2231(3) 0.6902(3) 0.98963(17) 0.0327(9) Uani 1 1 d . . . . .
F28A F 0.3938(9) 0.9088(10) 1.0260(6) 0.097(3) Uani 0.569(6) 1 d . U P A 1
C11 C 0.1622(4) 1.1168(3) 0.57694(17) 0.0417(11) Uani 1 1 d . . . . .
H11A H 0.220738 1.134516 0.546109 0.063 Uiso 1 1 calc R U . . .
H11B H 0.110934 1.185849 0.585971 0.063 Uiso 1 1 calc R U . . .
H11C H 0.120097 1.071189 0.563635 0.063 Uiso 1 1 calc R U . . .
C33 C -0.0314(4) 0.8178(4) 0.8818(2) 0.0406(11) Uani 1 1 d . . . . .
C31 C 0.0545(4) 0.9607(3) 0.89720(18) 0.0393(10) Uani 1 1 d . . . . .
C26 C 0.4880(3) 0.8264(3) 0.78034(17) 0.0322(9) Uani 1 1 d . . . . .
C20 C 0.2477(4) 0.3967(3) 0.85199(18) 0.0442(11) Uani 1 1 d . . . . .
C12 C 0.2920(3) 1.1171(3) 0.64960(19) 0.0370(10) Uani 1 1 d . . . . .
H12A H 0.325658 1.075120 0.684877 0.056 Uiso 1 1 calc R U . . .
H12B H 0.247413 1.189772 0.657554 0.056 Uiso 1 1 calc R U . . .
H12C H 0.351614 1.127763 0.617994 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2902(4) 0.7534(4) 1.00219(18) 0.0428(11) Uani 1 1 d . . . . .
H37 H 0.290724 0.761923 1.041502 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5243(3) 0.6320(4) 0.82467(19) 0.0378(10) Uani 1 1 d . . . . .
C27 C 0.5619(3) 0.7275(4) 0.79954(19) 0.0395(10) Uani 1 1 d . . . . .
H27 H 0.640124 0.725127 0.795386 0.047 Uiso 1 1 calc R U . . .
C38 C 0.3575(4) 0.8052(4) 0.95794(19) 0.0403(10) Uani 1 1 d . . . . .
C1 C 0.8708(4) 0.5331(4) 0.3370(2) 0.0453(12) Uani 1 1 d . . . . .
C32 C -0.0369(4) 0.9146(4) 0.9041(2) 0.0505(13) Uani 1 1 d . . . . .
H32 H -0.105105 0.948824 0.924219 0.061 Uiso 1 1 calc R U . . .
C35 C 0.1541(4) 0.6299(4) 1.03898(19) 0.0459(11) Uani 1 1 d . . . . .
F30A F 0.4631(9) 0.9454(9) 0.9351(4) 0.091(2) Uani 0.569(6) 1 d . U P A 1
C6 C 0.5697(4) 1.2608(4) 0.5677(2) 0.0429(11) Uani 1 1 d . . . . .
C21 C 0.4326(4) 0.2402(5) 0.8577(2) 0.0729(18) Uani 1 1 d . . . . .
H21A H 0.487038 0.192637 0.833243 0.109 Uiso 1 1 calc R U . . .
H21B H 0.407851 0.194304 0.893629 0.109 Uiso 1 1 calc R U . . .
H21C H 0.467812 0.295103 0.867597 0.109 Uiso 1 1 calc R U . . .
C30 C 0.0390(4) 1.0736(4) 0.9172(2) 0.0519(13) Uani 1 1 d . . . . .
C22 C 0.2777(4) 0.2152(4) 0.8097(2) 0.0641(16) Uani 1 1 d . . . . .
H22A H 0.212883 0.253832 0.788339 0.096 Uiso 1 1 calc R U . . .
H22B H 0.252682 0.169670 0.845706 0.096 Uiso 1 1 calc R U . . .
H22C H 0.331960 0.167328 0.785365 0.096 Uiso 1 1 calc R U . . .
C29 C 0.6111(4) 0.5218(4) 0.8378(3) 0.0593(15) Uani 1 1 d . . . . .
C39 C 0.4330(6) 0.8701(6) 0.9753(3) 0.0711(18) Uani 1 1 d . . . . .
C34 C -0.1394(5) 0.7742(5) 0.8877(4) 0.077(2) Uani 1 1 d . . . . .
F29A F 0.5369(8) 0.7970(8) 0.9850(4) 0.103(3) Uani 0.569(6) 1 d . U P A 1
C19 C 0.1221(4) 0.4005(4) 0.8478(3) 0.0750(17) Uani 1 1 d . U . . .
H19A H 0.075819 0.472597 0.855665 0.113 Uiso 1 1 calc R U . . .
H19B H 0.098243 0.340904 0.876602 0.113 Uiso 1 1 calc R U . . .
H19C H 0.113046 0.390449 0.808515 0.113 Uiso 1 1 calc R U . . .
C25 C 0.5381(4) 0.9225(4) 0.7495(3) 0.0597(16) Uani 1 1 d . . . . .
F24A F -0.1295(7) 0.6837(8) 0.8706(5) 0.102(3) Uani 0.569(6) 1 d . U P A 1
F22A F -0.2208(9) 0.8471(10) 0.8623(6) 0.123(3) Uani 0.569(6) 1 d . U P A 1
C18 C 0.2666(6) 0.4072(5) 0.9116(2) 0.093(2) Uani 1 1 d . U . . .
H18A H 0.342223 0.419253 0.910947 0.140 Uiso 1 1 calc R U . . .
H18B H 0.259115 0.338886 0.938641 0.140 Uiso 1 1 calc R U . . .
H18C H 0.210865 0.470417 0.924603 0.140 Uiso 1 1 calc R U . . .
F23A F -0.1865(8) 0.7646(11) 0.9443(4) 0.120(3) Uani 0.569(6) 1 d . U P A 1
F23B F -0.1226(10) 0.6749(10) 0.9185(7) 0.114(3) Uani 0.431(6) 1 d . U P A 2
F22B F -0.2281(9) 0.8424(13) 0.9072(8) 0.107(3) Uani 0.431(6) 1 d . U P A 2
F24B F -0.1622(9) 0.7743(14) 0.8320(6) 0.115(3) Uani 0.431(6) 1 d . U P A 2
F28B F 0.4380(13) 0.8648(13) 1.0294(8) 0.093(4) Uani 0.431(6) 1 d . U P A 2
F30B F 0.3936(11) 0.9834(10) 0.9523(6) 0.099(3) Uani 0.431(6) 1 d . U P A 2
F29B F 0.5345(11) 0.8460(14) 0.9534(7) 0.114(3) Uani 0.431(6) 1 d . U P A 2
F13A F 0.5059(9) 1.0021(9) 0.7926(5) 0.077(3) Uani 0.431(6) 1 d . U P A 2
F14A F 0.5184(12) 0.9676(12) 0.7062(6) 0.082(4) Uani 0.431(6) 1 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 O6 2.422(2) . ?
Gd1 O7 2.358(2) . ?
Gd1 O9 2.382(2) . ?
Gd1 O12 2.406(3) . ?
Gd1 O11 2.340(3) . ?
Gd1 O13 2.327(2) . ?
Gd1 O10 2.399(3) . ?
Gd1 O14 2.380(3) . ?
Cu2 O3 1.945(2) . ?
Cu2 O3 1.945(2) 2_676 ?
Cu2 O4 1.929(2) . ?
Cu2 O4 1.929(2) 2_676 ?
Cu2 O5 2.438(2) 2_676 ?
Cu2 O5 2.438(2) . ?
Cu1 O1 1.981(2) . ?
Cu1 O1 1.981(2) 2_766 ?
Cu1 O2 2.278(2) 2_766 ?
Cu1 O2 2.278(2) . ?
Cu1 N1 2.030(3) . ?
Cu1 N1 2.030(3) 2_766 ?
F11 C10 1.330(4) . ?
O1 C2 1.264(4) . ?
O3 C7 1.247(4) . ?
F10 C10 1.329(4) . ?
O2 C4 1.220(4) . ?
O4 C9 1.258(4) . ?
O5 N2 1.282(3) . ?
F12 C10 1.333(5) . ?
O6 N3 1.297(3) . ?
F3 C1 1.339(5) . ?
O7 N4 1.304(4) . ?
F4 C5 1.335(4) . ?
F6 C5 1.328(5) . ?
O9 C26 1.250(4) . ?
F5 C5 1.323(5) . ?
O12 C33 1.247(5) . ?
F26 C35 1.337(5) . ?
O11 C31 1.257(5) . ?
O13 C36 1.248(4) . ?
N1 C40 1.340(4) . ?
N1 C44 1.346(4) . ?
F20 C30 1.348(6) . ?
O10 C28 1.254(5) . ?
F2 C1 1.325(5) . ?
F7 C6 1.315(5) . ?
F19 C30 1.329(5) . ?
F9 C6 1.312(5) . ?
F15 C25 1.336(5) . ?
O14 C38 1.237(5) . ?
F8 C6 1.337(5) . ?
N3 C16 1.509(4) . ?
N3 C17 1.344(4) . ?
F25 C35 1.318(5) . ?
N4 C24 1.323(4) . ?
N4 C20 1.497(4) . ?
F16 C29 1.328(5) . ?
N2 C17 1.358(4) . ?
N2 C13 1.500(4) . ?
F14 C25 1.507(10) . ?
F27 C35 1.307(5) . ?
F21 C30 1.318(6) . ?
F1 C1 1.329(6) . ?
O8 N5 1.272(4) . ?
N5 C24 1.361(5) . ?
N5 C23 1.502(5) . ?
F17 C29 1.331(6) . ?
F18 C29 1.307(6) . ?
C42 C43 1.391(5) . ?
C42 C45 1.497(5) . ?
C42 C41 1.388(5) . ?
C4 C3 1.419(5) . ?
C4 C5 1.550(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.374(5) . ?
C2 C3 1.376(5) . ?
C2 C1 1.536(5) . ?
C47 C46 1.403(5) . ?
C47 C17 1.459(4) . ?
C47 C48 1.392(4) . ?
C45 C46 1.398(5) . ?
C45 C50 1.395(5) . ?
C49 C24 1.467(5) . ?
C49 C48 1.393(5) . ?
C49 C50 1.387(5) . ?
C7 C8 1.396(5) . ?
C7 C6 1.532(5) . ?
C46 H46 0.9500 . ?
C16 C13 1.563(5) . ?
C16 C14 1.530(5) . ?
C16 C15 1.512(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(5) . ?
C48 H48 0.9500 . ?
C9 C8 1.391(5) . ?
C9 C10 1.548(5) . ?
C13 C11 1.523(5) . ?
C13 C12 1.527(5) . ?
C50 H50 0.9500 . ?
F13 C25 1.305(9) . ?
C41 H41 0.9500 . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C8 H8 0.9500 . ?
C23 C20 1.572(6) . ?
C23 C21 1.511(6) . ?
C23 C22 1.507(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C36 C37 1.375(6) . ?
C36 C35 1.529(6) . ?
F28A C39 1.349(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C33 C32 1.397(6) . ?
C33 C34 1.542(6) . ?
C31 C32 1.367(6) . ?
C31 C30 1.541(6) . ?
C26 C27 1.388(6) . ?
C26 C25 1.506(6) . ?
C20 C19 1.557(7) . ?
C20 C18 1.488(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.396(6) . ?
C28 C27 1.389(6) . ?
C28 C29 1.537(6) . ?
C27 H27 0.9500 . ?
C38 C39 1.521(6) . ?
C32 H32 0.9500 . ?
F30A C39 1.286(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C39 F29A 1.403(12) . ?
C39 F28B 1.268(18) . ?
C39 F30B 1.413(13) . ?
C39 F29B 1.269(14) . ?
C34 F24A 1.250(9) . ?
C34 F22A 1.310(11) . ?
C34 F23A 1.366(10) . ?
C34 F23B 1.301(12) . ?
C34 F22B 1.299(13) . ?
C34 F24B 1.376(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 F13A 1.504(13) . ?
C25 F14A 1.094(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Gd1 O6 82.96(8) . . ?
O7 Gd1 O9 118.09(8) . . ?
O7 Gd1 O12 69.22(8) . . ?
O7 Gd1 O10 70.83(9) . . ?
O7 Gd1 O14 137.66(9) . . ?
O9 Gd1 O6 71.79(8) . . ?
O9 Gd1 O12 140.39(9) . . ?
O9 Gd1 O10 72.02(9) . . ?
O12 Gd1 O6 70.74(8) . . ?
O11 Gd1 O6 82.71(9) . . ?
O11 Gd1 O7 141.04(9) . . ?
O11 Gd1 O9 91.15(9) . . ?
O11 Gd1 O12 71.86(9) . . ?
O11 Gd1 O10 147.10(10) . . ?
O11 Gd1 O14 73.10(10) . . ?
O13 Gd1 O6 144.68(9) . . ?
O13 Gd1 O7 84.47(9) . . ?
O13 Gd1 O9 142.25(9) . . ?
O13 Gd1 O12 73.94(9) . . ?
O13 Gd1 O11 86.70(9) . . ?
O13 Gd1 O10 89.95(10) . . ?
O13 Gd1 O14 71.37(9) . . ?
O10 Gd1 O6 116.45(9) . . ?
O10 Gd1 O12 138.00(9) . . ?
O14 Gd1 O6 135.51(9) . . ?
O14 Gd1 O9 71.97(9) . . ?
O14 Gd1 O12 131.35(9) . . ?
O14 Gd1 O10 74.82(10) . . ?
O3 Cu2 O3 180.00(14) . 2_676 ?
O3 Cu2 O5 100.34(9) . . ?
O3 Cu2 O5 79.66(9) . 2_676 ?
O3 Cu2 O5 79.66(9) 2_676 . ?
O3 Cu2 O5 100.34(9) 2_676 2_676 ?
O4 Cu2 O3 87.69(10) 2_676 . ?
O4 Cu2 O3 92.31(10) . . ?
O4 Cu2 O3 92.31(10) 2_676 2_676 ?
O4 Cu2 O3 87.69(10) . 2_676 ?
O4 Cu2 O4 180.0 2_676 . ?
O4 Cu2 O5 89.39(9) 2_676 2_676 ?
O4 Cu2 O5 90.61(9) . 2_676 ?
O4 Cu2 O5 89.39(9) . . ?
O4 Cu2 O5 90.61(9) 2_676 . ?
O5 Cu2 O5 180.0 . 2_676 ?
O1 Cu1 O1 180.0 . 2_766 ?
O1 Cu1 O2 92.04(9) 2_766 . ?
O1 Cu1 O2 87.96(9) . . ?
O1 Cu1 O2 92.04(9) . 2_766 ?
O1 Cu1 O2 87.96(9) 2_766 2_766 ?
O1 Cu1 N1 90.95(10) . . ?
O1 Cu1 N1 89.05(10) . 2_766 ?
O1 Cu1 N1 90.95(10) 2_766 2_766 ?
O1 Cu1 N1 89.05(10) 2_766 . ?
O2 Cu1 O2 180.0 2_766 . ?
N1 Cu1 O2 94.68(10) . 2_766 ?
N1 Cu1 O2 94.68(10) 2_766 . ?
N1 Cu1 O2 85.32(10) . . ?
N1 Cu1 O2 85.32(10) 2_766 2_766 ?
N1 Cu1 N1 180.00(15) . 2_766 ?
C2 O1 Cu1 127.2(2) . . ?
C7 O3 Cu2 124.9(2) . . ?
C4 O2 Cu1 121.0(2) . . ?
C9 O4 Cu2 124.9(2) . . ?
N2 O5 Cu2 150.6(2) . . ?
N3 O6 Gd1 138.0(2) . . ?
N4 O7 Gd1 140.7(2) . . ?
C26 O9 Gd1 131.4(2) . . ?
C33 O12 Gd1 133.2(3) . . ?
C31 O11 Gd1 134.6(3) . . ?
C36 O13 Gd1 135.0(3) . . ?
C40 N1 Cu1 122.3(2) . . ?
C40 N1 C44 116.9(3) . . ?
C44 N1 Cu1 120.8(2) . . ?
C28 O10 Gd1 132.5(3) . . ?
C38 O14 Gd1 133.6(3) . . ?
O6 N3 C16 119.1(3) . . ?
O6 N3 C17 127.0(3) . . ?
C17 N3 C16 113.4(3) . . ?
O7 N4 C24 126.5(3) . . ?
O7 N4 C20 118.5(3) . . ?
C24 N4 C20 114.8(3) . . ?
O5 N2 C17 125.3(3) . . ?
O5 N2 C13 121.8(3) . . ?
C17 N2 C13 112.9(3) . . ?
O8 N5 C24 125.9(3) . . ?
O8 N5 C23 121.2(3) . . ?
C24 N5 C23 112.9(3) . . ?
C43 C42 C45 121.3(3) . . ?
C41 C42 C43 117.0(3) . . ?
C41 C42 C45 121.6(3) . . ?
O2 C4 C3 129.1(3) . . ?
O2 C4 C5 115.0(3) . . ?
C3 C4 C5 115.9(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(3) . . ?
C44 C43 H43 120.2 . . ?
O1 C2 C3 130.3(3) . . ?
O1 C2 C1 111.9(3) . . ?
C3 C2 C1 117.7(3) . . ?
C46 C47 C17 122.1(3) . . ?
C48 C47 C46 119.4(3) . . ?
C48 C47 C17 118.5(3) . . ?
C46 C45 C42 120.1(3) . . ?
C50 C45 C42 119.6(3) . . ?
C50 C45 C46 120.2(3) . . ?
C48 C49 C24 119.1(3) . . ?
C50 C49 C24 121.1(3) . . ?
C50 C49 C48 119.6(3) . . ?
O3 C7 C8 128.1(3) . . ?
O3 C7 C6 113.9(3) . . ?
C8 C7 C6 118.0(3) . . ?
N4 C24 N5 108.6(3) . . ?
N4 C24 C49 125.7(3) . . ?
N5 C24 C49 125.5(3) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 C47 119.6(3) . . ?
C45 C46 H46 120.2 . . ?
N3 C16 C13 99.8(3) . . ?
N3 C16 C14 105.9(3) . . ?
N3 C16 C15 109.5(3) . . ?
C14 C16 C13 114.3(3) . . ?
C15 C16 C13 115.7(3) . . ?
C15 C16 C14 110.5(3) . . ?
N1 C40 H40 118.4 . . ?
N1 C40 C41 123.1(3) . . ?
C41 C40 H40 118.4 . . ?
N3 C17 N2 107.5(3) . . ?
N3 C17 C47 125.9(3) . . ?
N2 C17 C47 126.6(3) . . ?
C47 C48 C49 120.8(3) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
O4 C9 C8 128.4(3) . . ?
O4 C9 C10 112.7(3) . . ?
C8 C9 C10 118.9(3) . . ?
N2 C13 C16 101.0(3) . . ?
N2 C13 C11 109.4(3) . . ?
N2 C13 C12 107.0(3) . . ?
C11 C13 C16 115.0(3) . . ?
C11 C13 C12 110.5(3) . . ?
C12 C13 C16 113.1(3) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.1(3) . . ?
C49 C50 H50 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C4 C3 H3 118.3 . . ?
C2 C3 C4 123.5(3) . . ?
C2 C3 H3 118.3 . . ?
N1 C44 C43 123.4(3) . . ?
N1 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
N5 C23 C20 101.9(3) . . ?
N5 C23 C21 105.7(4) . . ?
N5 C23 C22 108.1(4) . . ?
C21 C23 C20 116.5(4) . . ?
C22 C23 C20 114.1(4) . . ?
C22 C23 C21 109.6(4) . . ?
F11 C10 F12 107.3(3) . . ?
F11 C10 C9 110.2(3) . . ?
F10 C10 F11 107.8(3) . . ?
F10 C10 F12 108.6(3) . . ?
F10 C10 C9 112.6(3) . . ?
F12 C10 C9 110.3(3) . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F4 C5 C4 113.0(3) . . ?
F6 C5 F4 106.7(3) . . ?
F6 C5 C4 111.1(3) . . ?
F5 C5 F4 107.9(3) . . ?
F5 C5 F6 106.2(3) . . ?
F5 C5 C4 111.7(3) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O13 C36 C37 127.6(4) . . ?
O13 C36 C35 112.3(4) . . ?
C37 C36 C35 120.1(4) . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O12 C33 C32 127.7(4) . . ?
O12 C33 C34 113.9(4) . . ?
C32 C33 C34 118.4(4) . . ?
O11 C31 C32 128.7(4) . . ?
O11 C31 C30 113.1(4) . . ?
C32 C31 C30 118.1(4) . . ?
O9 C26 C27 128.5(4) . . ?
O9 C26 C25 114.1(4) . . ?
C27 C26 C25 117.3(4) . . ?
N4 C20 C23 101.2(3) . . ?
N4 C20 C19 104.9(4) . . ?
C19 C20 C23 113.9(4) . . ?
C18 C20 N4 108.7(4) . . ?
C18 C20 C23 115.3(4) . . ?
C18 C20 C19 111.6(5) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.9(4) . . ?
C38 C37 H37 119.6 . . ?
O10 C28 C27 127.5(4) . . ?
O10 C28 C29 113.5(4) . . ?
C27 C28 C29 118.9(4) . . ?
C26 C27 C28 121.6(4) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
O14 C38 C37 127.0(4) . . ?
O14 C38 C39 115.0(4) . . ?
C37 C38 C39 118.0(4) . . ?
F3 C1 C2 113.1(4) . . ?
F2 C1 F3 107.3(4) . . ?
F2 C1 F1 107.0(4) . . ?
F2 C1 C2 111.3(4) . . ?
F1 C1 F3 106.8(4) . . ?
F1 C1 C2 111.0(4) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
F26 C35 C36 113.6(4) . . ?
F25 C35 F26 106.1(4) . . ?
F25 C35 C36 110.4(4) . . ?
F27 C35 F26 107.2(4) . . ?
F27 C35 F25 108.7(4) . . ?
F27 C35 C36 110.6(4) . . ?
F7 C6 F8 105.6(4) . . ?
F7 C6 C7 111.0(4) . . ?
F9 C6 F7 107.8(4) . . ?
F9 C6 F8 107.8(4) . . ?
F9 C6 C7 114.5(4) . . ?
F8 C6 C7 109.7(4) . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F20 C30 C31 108.7(4) . . ?
F19 C30 F20 106.7(4) . . ?
F19 C30 C31 113.0(4) . . ?
F21 C30 F20 107.1(4) . . ?
F21 C30 F19 108.4(4) . . ?
F21 C30 C31 112.6(4) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F16 C29 F17 106.7(5) . . ?
F16 C29 C28 113.3(4) . . ?
F17 C29 C28 110.5(4) . . ?
F18 C29 F16 107.8(4) . . ?
F18 C29 F17 106.9(5) . . ?
F18 C29 C28 111.3(4) . . ?
F28A C39 C38 113.0(7) . . ?
F28A C39 F29A 105.9(7) . . ?
F30A C39 F28A 112.0(8) . . ?
F30A C39 C38 115.6(5) . . ?
F30A C39 F29A 101.1(8) . . ?
F29A C39 C38 107.9(6) . . ?
F28B C39 C38 117.5(9) . . ?
F28B C39 F30B 106.9(10) . . ?
F28B C39 F29B 105.1(10) . . ?
F30B C39 C38 107.4(6) . . ?
F29B C39 C38 114.2(8) . . ?
F29B C39 F30B 104.8(10) . . ?
F24A C34 C33 116.4(5) . . ?
F24A C34 F22A 108.1(10) . . ?
F24A C34 F23A 108.1(8) . . ?
F22A C34 C33 112.6(7) . . ?
F22A C34 F23A 100.1(8) . . ?
F23A C34 C33 110.2(6) . . ?
F23B C34 C33 108.7(7) . . ?
F23B C34 F24B 112.1(10) . . ?
F22B C34 C33 113.0(7) . . ?
F22B C34 F23B 113.7(11) . . ?
F22B C34 F24B 102.1(11) . . ?
F24B C34 C33 107.0(7) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F15 C25 F14 107.4(5) . . ?
F15 C25 C26 115.4(4) . . ?
F15 C25 F13A 96.6(6) . . ?
F13 C25 F15 113.0(5) . . ?
F13 C25 F14 98.8(6) . . ?
F13 C25 C26 115.2(5) . . ?
C26 C25 F14 104.8(5) . . ?
F13A C25 C26 102.7(6) . . ?
F14A C25 F15 106.1(9) . . ?
F14A C25 C26 123.2(9) . . ?
F14A C25 F13A 109.3(9) . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Gd1 O6 N3 C16 -123.2(3) . . . . ?
Gd1 O6 N3 C17 65.3(5) . . . . ?
Gd1 O7 N4 C24 -71.2(5) . . . . ?
Gd1 O7 N4 C20 113.9(4) . . . . ?
Gd1 O9 C26 C27 22.6(6) . . . . ?
Gd1 O9 C26 C25 -160.7(3) . . . . ?
Gd1 O12 C33 C32 11.5(7) . . . . ?
Gd1 O12 C33 C34 -168.9(4) . . . . ?
Gd1 O11 C31 C32 -12.7(7) . . . . ?
Gd1 O11 C31 C30 170.2(3) . . . . ?
Gd1 O13 C36 C37 -15.3(7) . . . . ?
Gd1 O13 C36 C35 164.9(3) . . . . ?
Gd1 O10 C28 C27 -13.1(7) . . . . ?
Gd1 O10 C28 C29 168.4(3) . . . . ?
Gd1 O14 C38 C37 17.1(7) . . . . ?
Gd1 O14 C38 C39 -164.0(4) . . . . ?
Cu2 O3 C7 C8 -7.9(5) . . . . ?
Cu2 O3 C7 C6 173.1(3) . . . . ?
Cu2 O4 C9 C8 3.6(5) . . . . ?
Cu2 O4 C9 C10 -176.5(2) . . . . ?
Cu2 O5 N2 C17 -125.4(4) . . . . ?
Cu2 O5 N2 C13 50.7(6) . . . . ?
Cu1 O1 C2 C3 10.5(6) . . . . ?
Cu1 O1 C2 C1 -173.1(3) . . . . ?
Cu1 O2 C4 C3 8.4(5) . . . . ?
Cu1 O2 C4 C5 -174.2(2) . . . . ?
Cu1 N1 C40 C41 -178.3(3) . . . . ?
Cu1 N1 C44 C43 178.1(3) . . . . ?
O1 C2 C3 C4 -4.0(7) . . . . ?
O1 C2 C1 F3 159.0(3) . . . . ?
O1 C2 C1 F2 38.1(5) . . . . ?
O1 C2 C1 F1 -81.0(4) . . . . ?
O3 C7 C8 C9 0.2(6) . . . . ?
O3 C7 C6 F7 50.6(5) . . . . ?
O3 C7 C6 F9 173.0(4) . . . . ?
O3 C7 C6 F8 -65.7(5) . . . . ?
O2 C4 C3 C2 -6.8(7) . . . . ?
O2 C4 C5 F4 150.7(3) . . . . ?
O2 C4 C5 F6 30.9(5) . . . . ?
O2 C4 C5 F5 -87.4(4) . . . . ?
O4 C9 C8 C7 2.2(6) . . . . ?
O4 C9 C10 F11 -62.3(4) . . . . ?
O4 C9 C10 F10 177.4(3) . . . . ?
O4 C9 C10 F12 56.0(4) . . . . ?
O5 N2 C17 N3 -177.1(3) . . . . ?
O5 N2 C17 C47 3.3(5) . . . . ?
O5 N2 C13 C16 164.7(3) . . . . ?
O5 N2 C13 C11 43.0(4) . . . . ?
O5 N2 C13 C12 -76.8(4) . . . . ?
O6 N3 C16 C13 166.8(3) . . . . ?
O6 N3 C16 C14 -74.3(4) . . . . ?
O6 N3 C16 C15 44.9(4) . . . . ?
O6 N3 C17 N2 -178.3(3) . . . . ?
O6 N3 C17 C47 1.4(6) . . . . ?
O7 N4 C24 N5 -178.5(3) . . . . ?
O7 N4 C24 C49 4.6(6) . . . . ?
O7 N4 C20 C23 -178.0(3) . . . . ?
O7 N4 C20 C19 63.3(4) . . . . ?
O7 N4 C20 C18 -56.1(5) . . . . ?
O9 C26 C27 C28 1.2(7) . . . . ?
O9 C26 C25 F15 175.9(4) . . . . ?
O9 C26 C25 F14 -66.2(5) . . . . ?
O9 C26 C25 F13 41.3(8) . . . . ?
O9 C26 C25 F13A 72.2(7) . . . . ?
O9 C26 C25 F14A -51.3(12) . . . . ?
O12 C33 C32 C31 3.3(8) . . . . ?
O12 C33 C34 F24A 4.7(12) . . . . ?
O12 C33 C34 F22A -120.9(9) . . . . ?
O12 C33 C34 F23A 128.3(8) . . . . ?
O12 C33 C34 F23B 61.0(11) . . . . ?
O12 C33 C34 F22B -171.8(12) . . . . ?
O12 C33 C34 F24B -60.3(10) . . . . ?
O11 C31 C32 C33 -3.1(8) . . . . ?
O11 C31 C30 F20 77.2(5) . . . . ?
O11 C31 C30 F19 -164.5(4) . . . . ?
O11 C31 C30 F21 -41.3(5) . . . . ?
O13 C36 C37 C38 -2.5(7) . . . . ?
O13 C36 C35 F26 -174.2(4) . . . . ?
O13 C36 C35 F25 -55.2(5) . . . . ?
O13 C36 C35 F27 65.2(5) . . . . ?
N1 C40 C41 C42 -0.1(6) . . . . ?
O10 C28 C27 C26 -6.2(8) . . . . ?
O10 C28 C29 F16 -175.3(4) . . . . ?
O10 C28 C29 F17 65.0(6) . . . . ?
O10 C28 C29 F18 -53.7(6) . . . . ?
O14 C38 C39 F28A 154.7(7) . . . . ?
O14 C38 C39 F30A 23.8(11) . . . . ?
O14 C38 C39 F29A -88.5(7) . . . . ?
O14 C38 C39 F28B -172.7(10) . . . . ?
O14 C38 C39 F30B 66.9(9) . . . . ?
O14 C38 C39 F29B -48.9(12) . . . . ?
N3 C16 C13 N2 21.4(3) . . . . ?
N3 C16 C13 C11 139.0(3) . . . . ?
N3 C16 C13 C12 -92.6(3) . . . . ?
O8 N5 C24 N4 178.1(4) . . . . ?
O8 N5 C24 C49 -4.9(7) . . . . ?
O8 N5 C23 C20 -174.3(4) . . . . ?
O8 N5 C23 C21 63.5(5) . . . . ?
O8 N5 C23 C22 -53.8(5) . . . . ?
N5 C23 C20 N4 -6.5(4) . . . . ?
N5 C23 C20 C19 105.5(4) . . . . ?
N5 C23 C20 C18 -123.6(4) . . . . ?
C42 C43 C44 N1 0.6(6) . . . . ?
C42 C45 C46 C47 179.0(3) . . . . ?
C42 C45 C50 C49 -179.6(3) . . . . ?
C43 C42 C45 C46 147.2(4) . . . . ?
C43 C42 C45 C50 -31.3(5) . . . . ?
C43 C42 C41 C40 -0.8(5) . . . . ?
C45 C42 C43 C44 -178.4(3) . . . . ?
C45 C42 C41 C40 178.2(3) . . . . ?
C24 N4 C20 C23 6.6(5) . . . . ?
C24 N4 C20 C19 -112.1(4) . . . . ?
C24 N4 C20 C18 128.4(4) . . . . ?
C24 N5 C23 C20 5.5(5) . . . . ?
C24 N5 C23 C21 -116.7(4) . . . . ?
C24 N5 C23 C22 126.0(4) . . . . ?
C24 C49 C48 C47 170.1(3) . . . . ?
C24 C49 C50 C45 -173.7(3) . . . . ?
C46 C47 C17 N3 -157.3(3) . . . . ?
C46 C47 C17 N2 22.4(5) . . . . ?
C46 C47 C48 C49 5.4(5) . . . . ?
C46 C45 C50 C49 1.9(6) . . . . ?
C16 N3 C17 N2 9.8(4) . . . . ?
C16 N3 C17 C47 -170.5(3) . . . . ?
C40 N1 C44 C43 -1.4(5) . . . . ?
C17 N3 C16 C13 -20.6(4) . . . . ?
C17 N3 C16 C14 98.4(3) . . . . ?
C17 N3 C16 C15 -142.5(3) . . . . ?
C17 N2 C13 C16 -18.7(4) . . . . ?
C17 N2 C13 C11 -140.4(3) . . . . ?
C17 N2 C13 C12 99.8(3) . . . . ?
C17 C47 C46 C45 176.7(3) . . . . ?
C17 C47 C48 C49 -172.5(3) . . . . ?
C48 C47 C46 C45 -1.1(5) . . . . ?
C48 C47 C17 N3 20.6(5) . . . . ?
C48 C47 C17 N2 -159.8(3) . . . . ?
C48 C49 C24 N4 -24.2(6) . . . . ?
C48 C49 C24 N5 159.4(4) . . . . ?
C48 C49 C50 C45 2.4(6) . . . . ?
C13 N2 C17 N3 6.6(4) . . . . ?
C13 N2 C17 C47 -173.1(3) . . . . ?
C50 C45 C46 C47 -2.5(5) . . . . ?
C50 C49 C24 N4 151.9(4) . . . . ?
C50 C49 C24 N5 -24.5(6) . . . . ?
C50 C49 C48 C47 -6.0(5) . . . . ?
C41 C42 C43 C44 0.5(5) . . . . ?
C41 C42 C45 C46 -31.7(5) . . . . ?
C41 C42 C45 C50 149.8(4) . . . . ?
C3 C4 C5 F4 -31.5(5) . . . . ?
C3 C4 C5 F6 -151.3(4) . . . . ?
C3 C4 C5 F5 90.3(4) . . . . ?
C3 C2 C1 F3 -24.0(6) . . . . ?
C3 C2 C1 F2 -144.9(4) . . . . ?
C3 C2 C1 F1 96.0(4) . . . . ?
C44 N1 C40 C41 1.2(5) . . . . ?
C8 C7 C6 F7 -128.4(4) . . . . ?
C8 C7 C6 F9 -6.1(6) . . . . ?
C8 C7 C6 F8 115.2(4) . . . . ?
C8 C9 C10 F11 117.6(4) . . . . ?
C8 C9 C10 F10 -2.7(5) . . . . ?
C8 C9 C10 F12 -124.1(4) . . . . ?
C23 N5 C24 N4 -1.6(5) . . . . ?
C23 N5 C24 C49 175.3(4) . . . . ?
C10 C9 C8 C7 -177.7(3) . . . . ?
C14 C16 C13 N2 -91.2(3) . . . . ?
C14 C16 C13 C11 26.5(4) . . . . ?
C14 C16 C13 C12 154.8(3) . . . . ?
C5 C4 C3 C2 175.8(4) . . . . ?
C15 C16 C13 N2 138.7(3) . . . . ?
C15 C16 C13 C11 -103.6(4) . . . . ?
C15 C16 C13 C12 24.7(4) . . . . ?
C36 C37 C38 O14 1.2(8) . . . . ?
C36 C37 C38 C39 -177.7(5) . . . . ?
C20 N4 C24 N5 -3.4(5) . . . . ?
C20 N4 C24 C49 179.6(4) . . . . ?
C37 C36 C35 F26 6.0(6) . . . . ?
C37 C36 C35 F25 125.0(5) . . . . ?
C37 C36 C35 F27 -114.6(5) . . . . ?
C37 C38 C39 F28A -26.3(10) . . . . ?
C37 C38 C39 F30A -157.2(8) . . . . ?
C37 C38 C39 F29A 90.5(7) . . . . ?
C37 C38 C39 F28B 6.4(12) . . . . ?
C37 C38 C39 F30B -114.1(8) . . . . ?
C37 C38 C39 F29B 130.1(10) . . . . ?
C27 C26 C25 F15 -7.0(7) . . . . ?
C27 C26 C25 F14 110.9(5) . . . . ?
C27 C26 C25 F13 -141.6(6) . . . . ?
C27 C26 C25 F13A -110.8(6) . . . . ?
C27 C26 C25 F14A 125.8(11) . . . . ?
C27 C28 C29 F16 6.0(7) . . . . ?
C27 C28 C29 F17 -113.7(5) . . . . ?
C27 C28 C29 F18 127.7(5) . . . . ?
C1 C2 C3 C4 179.7(4) . . . . ?
C32 C33 C34 F24A -175.7(9) . . . . ?
C32 C33 C34 F22A 58.7(11) . . . . ?
C32 C33 C34 F23A -52.1(10) . . . . ?
C32 C33 C34 F23B -119.4(10) . . . . ?
C32 C33 C34 F22B 7.8(14) . . . . ?
C32 C33 C34 F24B 119.3(9) . . . . ?
C32 C31 C30 F20 -100.3(5) . . . . ?
C32 C31 C30 F19 18.0(7) . . . . ?
C32 C31 C30 F21 141.3(4) . . . . ?
C35 C36 C37 C38 177.2(4) . . . . ?
C6 C7 C8 C9 179.1(4) . . . . ?
C21 C23 C20 N4 107.9(4) . . . . ?
C21 C23 C20 C19 -140.1(4) . . . . ?
C21 C23 C20 C18 -9.2(6) . . . . ?
C30 C31 C32 C33 173.9(4) . . . . ?
C22 C23 C20 N4 -122.7(4) . . . . ?
C22 C23 C20 C19 -10.7(5) . . . . ?
C22 C23 C20 C18 120.2(5) . . . . ?
C29 C28 C27 C26 172.3(4) . . . . ?
C34 C33 C32 C31 -176.2(5) . . . . ?
C25 C26 C27 C28 -175.3(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 92 electrons were 
found in a volume of 745Å³ in 5 voids per unit cell. 
This is consistent with the presence of 
1[CHCl3;] per Formula Unit 
which account for 116 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.180 -0.112 0.246 280.8 45.0 '1 CHCl3;'
2 -0.180 0.477 0.754 280.8 45.7 '1 CHCl3;'
3 0.000 0.500 0.000 24.0 0.0 ?
4 0.291 0.163 0.967 9.3 0.5 ?
5 0.500 0.500 0.500 59.2 2.0 ?
6 0.500 0.500 0.000 81.7 0.0 ?
7 0.709 0.837 0.033 9.3 0.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.831
_oxdiff_exptl_absorpt_empirical_full_min 0.703
####################################################################### 
# 
# 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_TbCu
_database_code_depnum_ccdc_archive 'CCDC 2247573'
loop_
_audit_author_name
_audit_author_address
'CY Jin'
;Nankai University
China
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H36 Cu F30 N5 O14 Tb, 1[CHCl3]'
_chemical_formula_sum            'C51 H37 Cl3 Cu F30 N5 O14 Tb'
_chemical_formula_weight         1842.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.488(3)
_cell_length_b                   12.660(3)
_cell_length_c                   23.659(5)
_cell_angle_alpha                78.95(3)
_cell_angle_beta                 81.23(3)
_cell_angle_gamma                75.61(3)
_cell_volume                     3534.2(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7870
_cell_measurement_temperature    113.0
_cell_measurement_theta_max      27.8545
_cell_measurement_theta_min      1.6826
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.654
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1810
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.1406
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27473
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.682
_diffrn_ambient_temperature      113.00
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -115.0000 - 65.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.3829
	          2theta: -24.7171
scan:
	Number of images: 180
	           Slice: -115.0000 - 65.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.3829
	          2theta: -24.7171
scan:
	Number of images: 180
	           Slice: -115.0000 - 65.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.3829
	          2theta: -24.7171
;
_diffrn_measurement_device       
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8358
_reflns_number_total             11833
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.014
_refine_diff_density_min         -2.177
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         11833
_refine_ls_number_restraints     1125
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.1384
_refine_ls_restrained_S_all      1.234
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3661
_refine_ls_wR_factor_ref         0.3889
_refine_special_details          
'disordered lattice solvent molecules were removed during structural refinement'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H22A-H19C
 2 with sigma of 0.01
 F28A-F30A \\sim F28A-F29A \\sim F30A-F29A \\sim F28B-F30B \\sim F28B-F29B
\\sim F30B-F29B
 with sigma of 0.04
 C39-F28A \\sim C39-C38 \\sim C39-F30A \\sim C39-F29A \\sim C39-F28B \\sim
C39-F30B \\sim C39-F29B
 with sigma of 0.02
3. Rigid bond restraints
 F23, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 F24, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C50 \\sim C29 \\sim C26 \\sim C49 \\sim C39 \\sim C28 \\sim C27 \\sim C25 \\sim
C5 \\sim C14 \\sim C18 \\sim C33 \\sim C6 \\sim C34 \\sim C47 \\sim C7 \\sim
C17 \\sim C44 \\sim C16 \\sim C4 \\sim C13 \\sim C3 \\sim C9 \\sim C38 \\sim
C43 \\sim C42 \\sim C41 \\sim C2 \\sim C12 \\sim C40 \\sim C24 \\sim C30 \\sim
C45 \\sim C36 \\sim C48 \\sim C37 \\sim C46 \\sim C11 \\sim C10 \\sim C8 \\sim
C32 \\sim C22 \\sim C1 \\sim C15 \\sim C23 \\sim C31 \\sim C20 \\sim C19 \\sim
C21 \\sim C35: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
F16 \\sim F18 \\sim F17 \\sim F28A \\sim F30A \\sim F29A \\sim F28B \\sim F30B
\\sim F29B \\sim F24 \\sim F22 \\sim F23 \\sim F22A \\sim F24A \\sim F23A \\sim
F2 \\sim F1: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
Uanis(C34) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C18) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(F16) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F28A)
\\sim Ueq, Uanis(F30A) \\sim Ueq, Uanis(F29A) \\sim Ueq, Uanis(F28B) \\sim Ueq,
Uanis(F30B) \\sim Ueq, Uanis(F29B) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F22)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F22A) \\sim Ueq, Uanis(F24A) \\sim Ueq,
Uanis(F23A) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(F28B)=Sof(F30B)=Sof(F29B)=1-FVAR(1)
 Sof(F28A)=Sof(F30A)=Sof(F29A)=FVAR(1)
 Sof(F22A)=Sof(F24A)=Sof(F23A)=1-FVAR(2)
 Sof(F24)=Sof(F22)=Sof(F23)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C46(H46), C40(H40), C48(H48), C50(H50), C41(H41), C3(H3), C44(H44),
 C8(H8), C37(H37), C27(H27), C32(H32)
6.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C18(H18A,
 H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.24825(6) 0.75762(6) 0.84466(3) 0.0386(3) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 1.000000 0.500000 0.0358(6) Uani 1 2 d S . P . .
Cu1 Cu 1.000000 0.500000 0.500000 0.0327(5) Uani 1 2 d S . P . .
F11 F 0.7064(9) 0.7838(9) 0.6462(4) 0.068(3) Uani 1 1 d . . . . .
O1 O 0.9331(8) 0.5399(9) 0.4247(5) 0.043(2) Uani 1 1 d . . . . .
O3 O 0.5038(9) 1.1345(9) 0.5281(5) 0.048(3) Uani 1 1 d . . . . .
F10 F 0.8192(9) 0.8928(11) 0.6381(5) 0.074(3) Uani 1 1 d . . . . .
O2 O 0.9715(9) 0.3263(8) 0.5065(5) 0.044(2) Uani 1 1 d . . . . .
O4 O 0.6136(8) 0.9097(9) 0.5485(4) 0.043(2) Uani 1 1 d . . . . .
O5 O 0.3548(8) 0.9343(8) 0.5724(4) 0.039(2) Uani 1 1 d . . . . .
F12 F 0.8243(8) 0.7991(10) 0.5723(5) 0.068(3) Uani 1 1 d . . . . .
O6 O 0.1697(9) 0.8446(8) 0.7541(4) 0.043(2) Uani 1 1 d . . . . .
F3 F 0.8744(11) 0.4657(10) 0.3019(4) 0.074(3) Uani 1 1 d . . . . .
O7 O 0.2207(10) 0.5961(9) 0.8213(5) 0.053(3) Uani 1 1 d . . . . .
F4 F 0.8114(12) 0.1812(12) 0.4590(7) 0.109(5) Uani 1 1 d . . . . .
F6 F 0.8747(13) 0.1567(11) 0.5405(5) 0.091(4) Uani 1 1 d . . . . .
O9 O 0.3795(9) 0.8482(10) 0.7834(4) 0.047(3) Uani 1 1 d . . . . .
F5 F 0.9833(13) 0.1133(10) 0.4657(7) 0.098(4) Uani 1 1 d . . . . .
O12 O 0.0534(11) 0.7593(11) 0.8537(6) 0.064(3) Uani 1 1 d . . . . .
F26 F 0.1588(11) 0.6503(11) 1.0896(4) 0.088(4) Uani 1 1 d . . . . .
O11 O 0.1517(10) 0.9238(11) 0.8723(5) 0.060(3) Uani 1 1 d . . . . .
O13 O 0.2050(10) 0.6753(11) 0.9397(5) 0.059(3) Uani 1 1 d . . . . .
N1 N 0.8424(10) 0.5341(10) 0.5449(6) 0.044(3) Uani 1 1 d . . . . .
F20 F 0.0287(13) 1.1558(11) 0.8709(7) 0.099(4) Uani 1 1 d . . . . .
O10 O 0.4173(14) 0.6298(12) 0.8379(6) 0.075(4) Uani 1 1 d . . . . .
F2 F 0.9288(14) 0.6098(14) 0.3140(7) 0.113(5) Uani 1 1 d . U . . .
F7 F 0.4633(11) 1.3084(11) 0.5876(8) 0.101(5) Uani 1 1 d . . . . .
F19 F -0.0498(14) 1.0964(13) 0.9546(7) 0.117(6) Uani 1 1 d . . . . .
F9 F 0.6313(14) 1.2672(12) 0.6039(8) 0.121(6) Uani 1 1 d . . . . .
F15 F 0.6436(10) 0.9072(11) 0.7515(8) 0.103(5) Uani 1 1 d . . . . .
O14 O 0.3615(10) 0.8053(12) 0.9026(5) 0.061(3) Uani 1 1 d . . . . .
F8 F 0.5917(13) 1.3241(11) 0.5179(6) 0.097(4) Uani 1 1 d . . . . .
N3 N 0.2033(10) 0.8949(10) 0.7041(5) 0.040(3) Uani 1 1 d . . . . .
F25 F 0.0457(12) 0.6588(18) 1.0313(6) 0.126(7) Uani 1 1 d . . . . .
N4 N 0.2726(11) 0.4987(10) 0.8102(5) 0.045(3) Uani 1 1 d . . . . .
F16 F 0.7125(15) 0.5360(15) 0.8297(8) 0.129(5) Uani 1 1 d . U . . .
N2 N 0.2876(10) 0.9432(10) 0.6179(5) 0.039(3) Uani 1 1 d . . . . .
F14 F 0.5138(11) 0.9462(14) 0.6898(7) 0.115(6) Uani 1 1 d . . . . .
F27 F 0.1890(19) 0.5211(11) 1.0383(6) 0.138(8) Uani 1 1 d . . . . .
F21 F 0.1212(16) 1.0788(15) 0.9399(8) 0.129(6) Uani 1 1 d . . . . .
F1 F 0.7700(14) 0.5943(13) 0.3400(7) 0.109(4) Uani 1 1 d . U . . .
O8 O 0.4450(13) 0.3078(11) 0.7320(6) 0.080(4) Uani 1 1 d . . . . .
N5 N 0.3796(13) 0.3626(11) 0.7692(6) 0.060(4) Uani 1 1 d . . . . .
F17 F 0.6048(16) 0.4512(17) 0.7999(9) 0.146(6) Uani 1 1 d . U . . .
F18 F 0.5884(15) 0.4695(16) 0.8880(8) 0.132(5) Uani 1 1 d . U . . .
C42 C 0.6349(13) 0.5846(13) 0.6080(7) 0.044(2) Uani 1 1 d . U . . .
C4 C 0.9250(12) 0.3027(13) 0.4691(6) 0.041(3) Uani 1 1 d . U . . .
C43 C 0.7231(12) 0.5012(13) 0.6313(7) 0.045(2) Uani 1 1 d . U . . .
H43 H 0.712012 0.460702 0.669063 0.054 Uiso 1 1 calc R U . . .
C2 C 0.9042(12) 0.4740(13) 0.3981(6) 0.041(2) Uani 1 1 d . U . . .
C47 C 0.3520(13) 0.7451(13) 0.6685(7) 0.043(2) Uani 1 1 d . U . . .
C45 C 0.5200(13) 0.6088(13) 0.6441(7) 0.044(2) Uani 1 1 d . U . . .
C49 C 0.3796(13) 0.5552(13) 0.7176(7) 0.046(2) Uani 1 1 d . U . . .
C7 C 0.5770(13) 1.1407(14) 0.5594(7) 0.046(3) Uani 1 1 d . U . . .
C24 C 0.3440(15) 0.4731(15) 0.7638(7) 0.052(2) Uani 1 1 d . U . . .
C46 C 0.4565(13) 0.7204(13) 0.6338(7) 0.044(2) Uani 1 1 d . U . . .
H46 H 0.482547 0.775062 0.605505 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1329(13) 1.0100(13) 0.6827(7) 0.045(3) Uani 1 1 d . U . . .
C40 C 0.7591(12) 0.6122(12) 0.5237(7) 0.043(2) Uani 1 1 d . U . . .
H40 H 0.773520 0.652667 0.486308 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2836(13) 0.8575(13) 0.6635(6) 0.042(2) Uani 1 1 d . U . . .
C48 C 0.3135(13) 0.6608(13) 0.7079(7) 0.046(2) Uani 1 1 d . U . . .
H48 H 0.241191 0.676626 0.728283 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6661(13) 0.9501(15) 0.5784(7) 0.048(3) Uani 1 1 d . U . . .
C13 C 0.2153(14) 1.0526(14) 0.6316(7) 0.051(3) Uani 1 1 d . U . . .
C50 C 0.4833(13) 0.5320(14) 0.6844(7) 0.045(2) Uani 1 1 d . U . . .
H50 H 0.528958 0.459512 0.690791 0.054 Uiso 1 1 calc R U . . .
F13 F 0.4838(12) 1.0170(11) 0.7662(9) 0.128(7) Uani 1 1 d . . . . .
C41 C 0.6540(13) 0.6387(13) 0.5518(7) 0.046(2) Uani 1 1 d . U . . .
H41 H 0.596367 0.692048 0.533476 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8964(13) 0.3650(13) 0.4153(6) 0.042(2) Uani 1 1 d . U . . .
H3 H 0.870474 0.330550 0.389478 0.050 Uiso 1 1 calc R U . . .
C44 C 0.8252(13) 0.4797(13) 0.5985(7) 0.046(3) Uani 1 1 d . U . . .
H44 H 0.884503 0.424874 0.614387 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6542(13) 1.0563(14) 0.5829(7) 0.047(3) Uani 1 1 d . U . . .
H8 H 0.704286 1.073362 0.604410 0.056 Uiso 1 1 calc R U . . .
C23 C 0.3285(17) 0.3001(16) 0.8243(8) 0.061(3) Uani 1 1 d . U . . .
C10 C 0.7538(13) 0.8564(14) 0.6103(7) 0.046(3) Uani 1 1 d . U . . .
C14 C 0.0266(14) 0.9935(15) 0.6637(8) 0.059(4) Uani 1 1 d . U . . .
H14A H 0.046236 0.936101 0.639044 0.089 Uiso 1 1 calc R U . . .
H14B H -0.011990 1.062973 0.642042 0.089 Uiso 1 1 calc R U . . .
H14C H -0.022323 0.970950 0.698060 0.089 Uiso 1 1 calc R U . . .
C5 C 0.9032(14) 0.1844(14) 0.4838(7) 0.048(3) Uani 1 1 d . U . . .
C15 C 0.1032(15) 1.0744(14) 0.7332(7) 0.057(3) Uani 1 1 d . U . . .
H15A H 0.027622 1.071526 0.751029 0.085 Uiso 1 1 calc R U . . .
H15B H 0.107164 1.151522 0.719093 0.085 Uiso 1 1 calc R U . . .
H15C H 0.155799 1.041670 0.762015 0.085 Uiso 1 1 calc R U . . .
C36 C 0.2233(19) 0.6889(19) 0.9892(7) 0.072(3) Uani 1 1 d . U . . .
F28A F 0.405(2) 0.894(2) 1.0292(8) 0.112(6) Uani 0.651(16) 1 d D U P A 1
C11 C 0.1574(16) 1.1094(16) 0.5754(8) 0.068(4) Uani 1 1 d . U . . .
H11A H 0.214216 1.122467 0.543069 0.102 Uiso 1 1 calc R U . . .
H11B H 0.107504 1.180041 0.582130 0.102 Uiso 1 1 calc R U . . .
H11C H 0.114519 1.061139 0.566084 0.102 Uiso 1 1 calc R U . . .
C33 C -0.0294(17) 0.818(2) 0.8788(12) 0.085(4) Uani 1 1 d . U . . .
C31 C 0.0538(17) 0.9594(19) 0.8950(11) 0.083(4) Uani 1 1 d . U . . .
C26 C 0.4821(15) 0.8265(16) 0.7796(8) 0.057(3) Uani 1 1 d . U . . .
C20 C 0.2431(18) 0.3967(16) 0.8518(8) 0.064(3) Uani 1 1 d . U . . .
C12 C 0.2900(15) 1.1199(15) 0.6488(8) 0.060(4) Uani 1 1 d . U . . .
H12A H 0.325444 1.078747 0.683120 0.089 Uiso 1 1 calc R U . . .
H12B H 0.244445 1.191204 0.657363 0.089 Uiso 1 1 calc R U . . .
H12C H 0.347460 1.132250 0.616632 0.089 Uiso 1 1 calc R U . . .
C37 C 0.2893(19) 0.7535(19) 1.0021(8) 0.073(3) Uani 1 1 d . U . . .
H37 H 0.288316 0.762250 1.041154 0.088 Uiso 1 1 calc R U . . .
C28 C 0.5239(15) 0.6363(17) 0.8248(8) 0.061(3) Uani 1 1 d . U . . .
C27 C 0.5606(15) 0.7280(16) 0.7988(8) 0.059(3) Uani 1 1 d . U . . .
H27 H 0.637865 0.726563 0.793451 0.071 Uiso 1 1 calc R U . . .
C38 C 0.3595(19) 0.8074(19) 0.9570(8) 0.072(4) Uani 1 1 d D U . . .
C1 C 0.8687(15) 0.5342(14) 0.3372(7) 0.050(3) Uani 1 1 d . U . . .
C32 C -0.0363(17) 0.9116(19) 0.9060(11) 0.085(4) Uani 1 1 d . U . . .
H32 H -0.100556 0.939532 0.930582 0.102 Uiso 1 1 calc R U . . .
C35 C 0.150(2) 0.626(2) 1.0379(8) 0.074(4) Uani 1 1 d . U . . .
F30A F 0.438(2) 0.9576(19) 0.9396(10) 0.116(6) Uani 0.651(16) 1 d D U P A 1
C6 C 0.5653(15) 1.2613(16) 0.5689(8) 0.056(3) Uani 1 1 d . U . . .
C21 C 0.4282(19) 0.2330(19) 0.8565(9) 0.080(4) Uani 1 1 d . U . . .
H21A H 0.481988 0.189265 0.830407 0.119 Uiso 1 1 calc R U . . .
H21B H 0.402323 0.183586 0.890158 0.119 Uiso 1 1 calc R U . . .
H21C H 0.463763 0.283584 0.869574 0.119 Uiso 1 1 calc R U . . .
C30 C 0.0346(19) 1.074(2) 0.9148(12) 0.083(4) Uani 1 1 d . U . . .
C22 C 0.2760(19) 0.2204(18) 0.8073(10) 0.079(4) Uani 1 1 d . U . . .
H22A H 0.233320 0.256585 0.774595 0.118 Uiso 1 1 calc DR U . . .
H22B H 0.226031 0.193910 0.840098 0.118 Uiso 1 1 calc R U . . .
H22C H 0.333659 0.157713 0.795850 0.118 Uiso 1 1 calc R U . . .
C29 C 0.6097(16) 0.5243(19) 0.8392(10) 0.071(4) Uani 1 1 d . U . . .
C39 C 0.4284(16) 0.8619(15) 0.9757(6) 0.080(4) Uani 1 1 d D U . . .
C34 C -0.1412(19) 0.776(2) 0.8825(14) 0.097(4) Uani 1 1 d . U . . .
F29A F 0.5345(18) 0.802(2) 0.9773(12) 0.118(6) Uani 0.651(16) 1 d D U P A 1
C19 C 0.1221(19) 0.3953(19) 0.8486(10) 0.082(5) Uani 1 1 d . U . . .
H19A H 0.076010 0.470495 0.847334 0.124 Uiso 1 1 calc R U . . .
H19B H 0.095710 0.347610 0.882942 0.124 Uiso 1 1 calc R U . . .
H19C H 0.116913 0.366810 0.813685 0.124 Uiso 1 1 calc DR U . . .
C25 C 0.5265(16) 0.9266(18) 0.7481(9) 0.067(3) Uani 1 1 d . U . . .
F24 F -0.130(3) 0.682(3) 0.8589(17) 0.130(6) Uani 0.566(17) 1 d . U P B 1
F22 F -0.221(3) 0.860(3) 0.8679(18) 0.140(7) Uani 0.566(17) 1 d . U P B 1
C18 C 0.259(2) 0.411(2) 0.9099(9) 0.082(4) Uani 1 1 d . U . . .
H18A H 0.337055 0.412353 0.910669 0.123 Uiso 1 1 calc R U . . .
H18B H 0.240882 0.348615 0.938305 0.123 Uiso 1 1 calc R U . . .
H18C H 0.210742 0.479953 0.919463 0.123 Uiso 1 1 calc R U . . .
F23 F -0.162(3) 0.739(3) 0.9469(16) 0.137(6) Uani 0.566(17) 1 d . U P B 1
F28B F 0.473(4) 0.829(4) 1.0270(12) 0.116(7) Uani 0.349(16) 1 d D U P A 2
F30B F 0.366(3) 0.967(3) 0.980(2) 0.119(7) Uani 0.349(16) 1 d D U P A 2
F29B F 0.518(3) 0.882(4) 0.9381(15) 0.116(7) Uani 0.349(16) 1 d D U P A 2
F22A F -0.223(4) 0.826(4) 0.916(2) 0.136(7) Uani 0.434(17) 1 d . U P B 2
F24A F -0.165(4) 0.793(4) 0.827(2) 0.138(7) Uani 0.434(17) 1 d . U P B 2
F23A F -0.114(4) 0.669(4) 0.902(2) 0.139(7) Uani 0.434(17) 1 d . U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O6 2.441(9) . ?
Tb1 O7 2.335(12) . ?
Tb1 O9 2.382(10) . ?
Tb1 O12 2.406(12) . ?
Tb1 O11 2.310(13) . ?
Tb1 O13 2.334(10) . ?
Tb1 O10 2.324(16) . ?
Tb1 O14 2.361(11) . ?
Cu2 O3 1.957(11) 2_676 ?
Cu2 O3 1.957(11) . ?
Cu2 O4 1.956(9) 2_676 ?
Cu2 O4 1.956(9) . ?
Cu2 O5 2.484(10) . ?
Cu1 O1 2.006(10) 2_766 ?
Cu1 O1 2.006(10) . ?
Cu1 O2 2.286(10) 2_766 ?
Cu1 O2 2.286(10) . ?
Cu1 N1 2.075(13) . ?
Cu1 N1 2.075(13) 2_766 ?
F11 C10 1.317(19) . ?
O1 C2 1.281(18) . ?
O3 C7 1.286(19) . ?
F10 C10 1.333(19) . ?
O2 C4 1.245(18) . ?
O4 C9 1.280(19) . ?
O5 N2 1.264(15) . ?
F12 C10 1.34(2) . ?
O6 N3 1.295(15) . ?
F3 C1 1.30(2) . ?
O7 N4 1.297(17) . ?
F4 C5 1.377(19) . ?
F6 C5 1.34(2) . ?
O9 C26 1.23(2) . ?
F5 C5 1.25(2) . ?
O12 C33 1.25(2) . ?
F26 C35 1.34(2) . ?
O11 C31 1.27(2) . ?
O13 C36 1.28(2) . ?
N1 C40 1.331(19) . ?
N1 C44 1.33(2) . ?
F20 C30 1.32(3) . ?
O10 C28 1.34(2) . ?
F2 C1 1.35(2) . ?
F7 C6 1.31(2) . ?
F19 C30 1.32(2) . ?
F9 C6 1.28(2) . ?
F15 C25 1.43(2) . ?
O14 C38 1.29(2) . ?
F8 C6 1.35(2) . ?
N3 C16 1.540(18) . ?
N3 C17 1.340(19) . ?
F25 C35 1.29(3) . ?
N4 C24 1.34(2) . ?
N4 C20 1.55(2) . ?
F16 C29 1.31(2) . ?
N2 C17 1.381(19) . ?
N2 C13 1.52(2) . ?
F14 C25 1.38(3) . ?
F27 C35 1.30(3) . ?
F21 C30 1.33(3) . ?
F1 C1 1.28(2) . ?
O8 N5 1.286(19) . ?
N5 C24 1.35(2) . ?
N5 C23 1.53(2) . ?
F17 C29 1.45(3) . ?
F18 C29 1.25(2) . ?
C42 C43 1.42(2) . ?
C42 C45 1.55(2) . ?
C42 C41 1.39(2) . ?
C4 C3 1.41(2) . ?
C4 C5 1.55(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.38(2) . ?
C2 C3 1.38(2) . ?
C2 C1 1.57(2) . ?
C47 C46 1.43(2) . ?
C47 C17 1.46(2) . ?
C47 C48 1.41(2) . ?
C45 C46 1.43(2) . ?
C45 C50 1.34(2) . ?
C49 C24 1.46(2) . ?
C49 C48 1.38(2) . ?
C49 C50 1.40(2) . ?
C7 C8 1.34(2) . ?
C7 C6 1.55(3) . ?
C46 H46 0.9500 . ?
C16 C13 1.57(2) . ?
C16 C14 1.54(2) . ?
C16 C15 1.52(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.37(2) . ?
C48 H48 0.9500 . ?
C9 C8 1.34(2) . ?
C9 C10 1.56(2) . ?
C13 C11 1.57(2) . ?
C13 C12 1.55(3) . ?
C50 H50 0.9500 . ?
F13 C25 1.26(2) . ?
C41 H41 0.9500 . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C8 H8 0.9500 . ?
C23 C20 1.58(3) . ?
C23 C21 1.54(3) . ?
C23 C22 1.48(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C36 C37 1.40(3) . ?
C36 C35 1.58(3) . ?
F28A C39 1.371(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C33 C32 1.43(3) . ?
C33 C34 1.60(3) . ?
C31 C32 1.37(3) . ?
C31 C30 1.56(3) . ?
C26 C27 1.43(3) . ?
C26 C25 1.53(3) . ?
C20 C19 1.53(3) . ?
C20 C18 1.47(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.45(3) . ?
C28 C27 1.36(3) . ?
C28 C29 1.56(3) . ?
C27 H27 0.9500 . ?
C38 C39 1.392(15) . ?
C32 H32 0.9500 . ?
F30A C39 1.361(16) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C39 F29A 1.356(16) . ?
C39 F28B 1.361(17) . ?
C39 F30B 1.376(17) . ?
C39 F29B 1.366(17) . ?
C34 F24 1.38(4) . ?
C34 F22 1.29(4) . ?
C34 F23 1.51(4) . ?
C34 F22A 1.31(5) . ?
C34 F24A 1.37(5) . ?
C34 F23A 1.32(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Tb1 O6 84.0(4) . . ?
O7 Tb1 O9 118.5(4) . . ?
O7 Tb1 O12 68.9(4) . . ?
O7 Tb1 O14 137.2(5) . . ?
O9 Tb1 O6 71.6(4) . . ?
O9 Tb1 O12 139.0(4) . . ?
O12 Tb1 O6 69.3(4) . . ?
O11 Tb1 O6 81.6(4) . . ?
O11 Tb1 O7 141.7(4) . . ?
O11 Tb1 O9 90.1(4) . . ?
O11 Tb1 O12 72.7(4) . . ?
O11 Tb1 O13 87.1(5) . . ?
O11 Tb1 O10 146.9(5) . . ?
O11 Tb1 O14 73.6(5) . . ?
O13 Tb1 O6 143.6(4) . . ?
O13 Tb1 O7 83.8(4) . . ?
O13 Tb1 O9 143.2(4) . . ?
O13 Tb1 O12 74.3(5) . . ?
O13 Tb1 O14 73.1(4) . . ?
O10 Tb1 O6 116.9(4) . . ?
O10 Tb1 O7 70.6(5) . . ?
O10 Tb1 O9 72.2(5) . . ?
O10 Tb1 O12 138.0(5) . . ?
O10 Tb1 O13 90.8(5) . . ?
O10 Tb1 O14 74.1(5) . . ?
O14 Tb1 O6 134.5(4) . . ?
O14 Tb1 O9 71.0(4) . . ?
O14 Tb1 O12 133.7(5) . . ?
O3 Cu2 O3 180.0 2_676 . ?
O3 Cu2 O5 100.2(4) . . ?
O3 Cu2 O5 79.8(4) 2_676 . ?
O4 Cu2 O3 87.8(5) 2_676 . ?
O4 Cu2 O3 92.2(5) 2_676 2_676 ?
O4 Cu2 O3 92.2(5) . . ?
O4 Cu2 O3 87.8(5) . 2_676 ?
O4 Cu2 O4 180.0 2_676 . ?
O4 Cu2 O5 89.3(4) . . ?
O4 Cu2 O5 90.7(4) 2_676 . ?
O1 Cu1 O1 180.0 2_766 . ?
O1 Cu1 O2 87.9(4) 2_766 2_766 ?
O1 Cu1 O2 87.9(4) . . ?
O1 Cu1 O2 92.1(4) 2_766 . ?
O1 Cu1 O2 92.1(4) . 2_766 ?
O1 Cu1 N1 89.8(5) . 2_766 ?
O1 Cu1 N1 89.8(5) 2_766 . ?
O1 Cu1 N1 90.2(5) . . ?
O1 Cu1 N1 90.2(5) 2_766 2_766 ?
O2 Cu1 O2 180.0 . 2_766 ?
N1 Cu1 O2 85.0(4) 2_766 2_766 ?
N1 Cu1 O2 95.0(4) 2_766 . ?
N1 Cu1 O2 85.0(4) . . ?
N1 Cu1 O2 95.0(4) . 2_766 ?
N1 Cu1 N1 180.0 2_766 . ?
C2 O1 Cu1 126.5(10) . . ?
C7 O3 Cu2 124.0(10) . . ?
C4 O2 Cu1 121.1(10) . . ?
C9 O4 Cu2 123.3(11) . . ?
N2 O5 Cu2 150.9(9) . . ?
N3 O6 Tb1 137.1(9) . . ?
N4 O7 Tb1 142.7(10) . . ?
C26 O9 Tb1 130.7(11) . . ?
C33 O12 Tb1 131.0(15) . . ?
C31 O11 Tb1 134.5(13) . . ?
C36 O13 Tb1 134.0(13) . . ?
C40 N1 Cu1 122.6(11) . . ?
C40 N1 C44 118.4(14) . . ?
C44 N1 Cu1 118.9(10) . . ?
C28 O10 Tb1 134.9(13) . . ?
C38 O14 Tb1 135.8(12) . . ?
O6 N3 C16 117.0(11) . . ?
O6 N3 C17 129.9(13) . . ?
C17 N3 C16 112.6(12) . . ?
O7 N4 C24 128.0(13) . . ?
O7 N4 C20 118.0(12) . . ?
C24 N4 C20 113.8(14) . . ?
O5 N2 C17 123.4(13) . . ?
O5 N2 C13 123.2(12) . . ?
C17 N2 C13 112.8(12) . . ?
O8 N5 C24 126.7(13) . . ?
O8 N5 C23 119.3(13) . . ?
C24 N5 C23 113.9(13) . . ?
C43 C42 C45 119.7(14) . . ?
C41 C42 C43 118.2(14) . . ?
C41 C42 C45 122.0(14) . . ?
O2 C4 C3 129.2(14) . . ?
O2 C4 C5 113.6(13) . . ?
C3 C4 C5 117.1(13) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(14) . . ?
C44 C43 H43 120.4 . . ?
O1 C2 C3 130.9(14) . . ?
O1 C2 C1 110.9(13) . . ?
C3 C2 C1 118.1(13) . . ?
C46 C47 C17 120.8(14) . . ?
C48 C47 C46 120.1(14) . . ?
C48 C47 C17 119.0(14) . . ?
C46 C45 C42 115.8(14) . . ?
C50 C45 C42 122.6(14) . . ?
C50 C45 C46 121.5(15) . . ?
C48 C49 C24 119.9(15) . . ?
C48 C49 C50 118.6(15) . . ?
C50 C49 C24 121.4(15) . . ?
O3 C7 C8 126.5(16) . . ?
O3 C7 C6 111.4(14) . . ?
C8 C7 C6 122.0(15) . . ?
N4 C24 N5 109.2(14) . . ?
N4 C24 C49 123.6(16) . . ?
N5 C24 C49 127.2(15) . . ?
C47 C46 C45 116.6(14) . . ?
C47 C46 H46 121.7 . . ?
C45 C46 H46 121.7 . . ?
N3 C16 C13 100.5(11) . . ?
C14 C16 N3 107.5(13) . . ?
C14 C16 C13 114.4(14) . . ?
C15 C16 N3 107.9(13) . . ?
C15 C16 C13 115.7(14) . . ?
C15 C16 C14 109.9(14) . . ?
N1 C40 H40 117.5 . . ?
N1 C40 C41 125.0(15) . . ?
C41 C40 H40 117.5 . . ?
N3 C17 N2 107.7(13) . . ?
N3 C17 C47 124.5(14) . . ?
N2 C17 C47 127.8(14) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 120.9(15) . . ?
C49 C48 H48 119.5 . . ?
O4 C9 C8 128.0(16) . . ?
O4 C9 C10 110.4(14) . . ?
C8 C9 C10 121.6(15) . . ?
N2 C13 C16 100.0(12) . . ?
N2 C13 C11 105.7(13) . . ?
N2 C13 C12 108.6(13) . . ?
C16 C13 C11 112.8(14) . . ?
C12 C13 C16 114.5(14) . . ?
C12 C13 C11 113.7(15) . . ?
C45 C50 C49 122.1(15) . . ?
C45 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C42 C41 H41 121.3 . . ?
C40 C41 C42 117.4(15) . . ?
C40 C41 H41 121.3 . . ?
C4 C3 H3 118.3 . . ?
C2 C3 C4 123.4(13) . . ?
C2 C3 H3 118.3 . . ?
N1 C44 C43 121.6(14) . . ?
N1 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C7 C8 H8 117.4 . . ?
C9 C8 C7 125.1(16) . . ?
C9 C8 H8 117.4 . . ?
N5 C23 C20 102.1(13) . . ?
N5 C23 C21 105.0(16) . . ?
C21 C23 C20 119.4(17) . . ?
C22 C23 N5 108.1(16) . . ?
C22 C23 C20 114.0(18) . . ?
C22 C23 C21 107.3(18) . . ?
F11 C10 F10 110.0(13) . . ?
F11 C10 F12 105.6(14) . . ?
F11 C10 C9 111.6(13) . . ?
F10 C10 F12 104.4(13) . . ?
F10 C10 C9 114.0(14) . . ?
F12 C10 C9 110.6(12) . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F4 C5 C4 109.9(13) . . ?
F6 C5 F4 103.6(15) . . ?
F6 C5 C4 111.5(13) . . ?
F5 C5 F4 107.7(16) . . ?
F5 C5 F6 111.0(16) . . ?
F5 C5 C4 112.7(15) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O13 C36 C37 128.8(18) . . ?
O13 C36 C35 108.9(17) . . ?
C37 C36 C35 122.1(16) . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O12 C33 C32 130(2) . . ?
O12 C33 C34 113(2) . . ?
C32 C33 C34 116.9(19) . . ?
O11 C31 C32 130(2) . . ?
O11 C31 C30 114.3(18) . . ?
C32 C31 C30 115.6(18) . . ?
O9 C26 C27 131.5(18) . . ?
O9 C26 C25 110.5(16) . . ?
C27 C26 C25 118.0(16) . . ?
N4 C20 C23 100.4(14) . . ?
C19 C20 N4 109.4(16) . . ?
C19 C20 C23 112.6(18) . . ?
C18 C20 N4 105.7(17) . . ?
C18 C20 C23 116.8(18) . . ?
C18 C20 C19 110.9(19) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(17) . . ?
C38 C37 H37 119.3 . . ?
O10 C28 C27 125.9(18) . . ?
O10 C28 C29 114.4(17) . . ?
C27 C28 C29 119.7(17) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(17) . . ?
C28 C27 H27 120.3 . . ?
O14 C38 C37 123.6(17) . . ?
O14 C38 C39 120.4(17) . . ?
C39 C38 C37 116.0(16) . . ?
F3 C1 F2 111.1(16) . . ?
F3 C1 C2 112.5(14) . . ?
F2 C1 C2 110.9(14) . . ?
F1 C1 F3 107.6(15) . . ?
F1 C1 F2 101.5(16) . . ?
F1 C1 C2 112.8(15) . . ?
C33 C32 H32 121.4 . . ?
C31 C32 C33 117.2(19) . . ?
C31 C32 H32 121.4 . . ?
F26 C35 C36 109.3(18) . . ?
F25 C35 F26 105(2) . . ?
F25 C35 F27 114(2) . . ?
F25 C35 C36 111.9(18) . . ?
F27 C35 F26 108.7(18) . . ?
F27 C35 C36 107.6(19) . . ?
F7 C6 F8 106.2(16) . . ?
F7 C6 C7 112.8(15) . . ?
F9 C6 F7 108.9(18) . . ?
F9 C6 F8 106.8(17) . . ?
F9 C6 C7 112.1(15) . . ?
F8 C6 C7 109.8(15) . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F20 C30 F21 104.0(19) . . ?
F20 C30 C31 112(2) . . ?
F19 C30 F20 110(2) . . ?
F19 C30 F21 103(2) . . ?
F19 C30 C31 115.8(18) . . ?
F21 C30 C31 110(2) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F16 C29 F17 104.4(19) . . ?
F16 C29 C28 112.3(19) . . ?
F17 C29 C28 109.1(18) . . ?
F18 C29 F16 113(2) . . ?
F18 C29 F17 103(2) . . ?
F18 C29 C28 114.6(18) . . ?
F28A C39 C38 120.8(19) . . ?
F30A C39 F28A 102.6(16) . . ?
F30A C39 C38 112.4(17) . . ?
F29A C39 F28A 102.1(16) . . ?
F29A C39 C38 113(2) . . ?
F29A C39 F30A 104.5(17) . . ?
F28B C39 C38 124(2) . . ?
F28B C39 F30B 103(2) . . ?
F28B C39 F29B 102(2) . . ?
F30B C39 C38 106(3) . . ?
F29B C39 C38 117(2) . . ?
F29B C39 F30B 103(2) . . ?
F24 C34 C33 115(2) . . ?
F24 C34 F23 104(3) . . ?
F22 C34 C33 109(3) . . ?
F22 C34 F24 118(4) . . ?
F22 C34 F23 108(3) . . ?
F23 C34 C33 101(3) . . ?
F22A C34 C33 113(3) . . ?
F22A C34 F24A 112(4) . . ?
F22A C34 F23A 111(4) . . ?
F24A C34 C33 105(3) . . ?
F23A C34 C33 105(3) . . ?
F23A C34 F24A 110(4) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F15 C25 C26 110.4(16) . . ?
F14 C25 F15 105.9(15) . . ?
F14 C25 C26 111.4(18) . . ?
F13 C25 F15 105.9(19) . . ?
F13 C25 F14 106.0(19) . . ?
F13 C25 C26 116.6(17) . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Tb1 O6 N3 C16 -126.7(12) . . . . ?
Tb1 O6 N3 C17 62(2) . . . . ?
Tb1 O7 N4 C24 -68(2) . . . . ?
Tb1 O7 N4 C20 117.6(16) . . . . ?
Tb1 O9 C26 C27 18(3) . . . . ?
Tb1 O9 C26 C25 -162.5(12) . . . . ?
Tb1 O12 C33 C32 7(4) . . . . ?
Tb1 O12 C33 C34 -170.2(16) . . . . ?
Tb1 O11 C31 C32 -8(4) . . . . ?
Tb1 O11 C31 C30 170.3(15) . . . . ?
Tb1 O13 C36 C37 -8(4) . . . . ?
Tb1 O13 C36 C35 167.5(13) . . . . ?
Tb1 O10 C28 C27 -15(3) . . . . ?
Tb1 O10 C28 C29 167.5(13) . . . . ?
Tb1 O14 C38 C37 14(4) . . . . ?
Tb1 O14 C38 C39 -166.8(14) . . . . ?
Cu2 O3 C7 C8 -7(2) . . . . ?
Cu2 O3 C7 C6 173.7(10) . . . . ?
Cu2 O4 C9 C8 1(2) . . . . ?
Cu2 O4 C9 C10 -177.9(9) . . . . ?
Cu2 O5 N2 C17 -127.7(16) . . . . ?
Cu2 O5 N2 C13 43(3) . . . . ?
Cu1 O1 C2 C3 9(2) . . . . ?
Cu1 O1 C2 C1 -173.2(9) . . . . ?
Cu1 O2 C4 C3 9(2) . . . . ?
Cu1 O2 C4 C5 -174.6(9) . . . . ?
Cu1 N1 C40 C41 -179.3(13) . . . . ?
Cu1 N1 C44 C43 177.9(12) . . . . ?
O1 C2 C3 C4 -2(3) . . . . ?
O1 C2 C1 F3 158.7(14) . . . . ?
O1 C2 C1 F2 34(2) . . . . ?
O1 C2 C1 F1 -79.4(18) . . . . ?
O3 C7 C8 C9 -1(3) . . . . ?
O3 C7 C6 F7 51(2) . . . . ?
O3 C7 C6 F9 174.4(16) . . . . ?
O3 C7 C6 F8 -67.1(18) . . . . ?
O2 C4 C3 C2 -9(3) . . . . ?
O2 C4 C5 F4 151.5(15) . . . . ?
O2 C4 C5 F6 37.3(19) . . . . ?
O2 C4 C5 F5 -88.4(18) . . . . ?
O4 C9 C8 C7 5(3) . . . . ?
O4 C9 C10 F11 -60.6(18) . . . . ?
O4 C9 C10 F10 174.0(13) . . . . ?
O4 C9 C10 F12 56.7(17) . . . . ?
O5 N2 C17 N3 -179.7(12) . . . . ?
O5 N2 C17 C47 0(2) . . . . ?
O5 N2 C13 C16 166.9(12) . . . . ?
O5 N2 C13 C11 49.6(19) . . . . ?
O5 N2 C13 C12 -72.8(18) . . . . ?
O6 N3 C16 C13 165.9(13) . . . . ?
O6 N3 C16 C14 -74.2(16) . . . . ?
O6 N3 C16 C15 44.3(18) . . . . ?
O6 N3 C17 N2 -179.8(13) . . . . ?
O6 N3 C17 C47 1(3) . . . . ?
O7 N4 C24 N5 179.7(16) . . . . ?
O7 N4 C24 C49 3(3) . . . . ?
O7 N4 C20 C23 -177.0(14) . . . . ?
O7 N4 C20 C19 64(2) . . . . ?
O7 N4 C20 C18 -55(2) . . . . ?
O9 C26 C27 C28 2(3) . . . . ?
O9 C26 C25 F15 171.2(16) . . . . ?
O9 C26 C25 F14 -71(2) . . . . ?
O9 C26 C25 F13 50(3) . . . . ?
O12 C33 C32 C31 14(4) . . . . ?
O12 C33 C34 F24 1(4) . . . . ?
O12 C33 C34 F22 -134(3) . . . . ?
O12 C33 C34 F23 112(3) . . . . ?
O12 C33 C34 F22A 170(4) . . . . ?
O12 C33 C34 F24A -67(4) . . . . ?
O12 C33 C34 F23A 49(4) . . . . ?
O11 C31 C32 C33 -14(5) . . . . ?
O11 C31 C30 F20 74(3) . . . . ?
O11 C31 C30 F19 -158(2) . . . . ?
O11 C31 C30 F21 -41(3) . . . . ?
O13 C36 C37 C38 -7(4) . . . . ?
O13 C36 C35 F26 -173.0(19) . . . . ?
O13 C36 C35 F25 -57(3) . . . . ?
O13 C36 C35 F27 69(2) . . . . ?
N1 C40 C41 C42 4(3) . . . . ?
O10 C28 C27 C26 -4(3) . . . . ?
O10 C28 C29 F16 -175.3(19) . . . . ?
O10 C28 C29 F17 69(2) . . . . ?
O10 C28 C29 F18 -45(3) . . . . ?
O14 C38 C39 F28A 160(2) . . . . ?
O14 C38 C39 F30A 39(3) . . . . ?
O14 C38 C39 F29A -79(3) . . . . ?
O14 C38 C39 F28B -147(3) . . . . ?
O14 C38 C39 F30B 94(3) . . . . ?
O14 C38 C39 F29B -19(4) . . . . ?
N3 C16 C13 N2 23.4(14) . . . . ?
N3 C16 C13 C11 135.3(14) . . . . ?
N3 C16 C13 C12 -92.5(15) . . . . ?
O8 N5 C24 N4 176.9(19) . . . . ?
O8 N5 C24 C49 -6(3) . . . . ?
O8 N5 C23 C20 -172.1(18) . . . . ?
O8 N5 C23 C21 63(2) . . . . ?
O8 N5 C23 C22 -52(2) . . . . ?
N5 C23 C20 N4 -6.6(18) . . . . ?
N5 C23 C20 C19 109.6(18) . . . . ?
N5 C23 C20 C18 -120.3(19) . . . . ?
C42 C43 C44 N1 -1(2) . . . . ?
C42 C45 C46 C47 -177.6(14) . . . . ?
C42 C45 C50 C49 179.0(15) . . . . ?
C43 C42 C45 C46 149.7(15) . . . . ?
C43 C42 C45 C50 -27(2) . . . . ?
C43 C42 C41 C40 -4(2) . . . . ?
C45 C42 C43 C44 179.5(15) . . . . ?
C45 C42 C41 C40 179.3(15) . . . . ?
C24 N4 C20 C23 8(2) . . . . ?
C24 N4 C20 C19 -110.4(19) . . . . ?
C24 N4 C20 C18 130.1(18) . . . . ?
C24 N5 C23 C20 4(2) . . . . ?
C24 N5 C23 C21 -121.2(19) . . . . ?
C24 N5 C23 C22 124.5(19) . . . . ?
C24 C49 C48 C47 172.2(15) . . . . ?
C24 C49 C50 C45 -175.9(16) . . . . ?
C46 C47 C17 N3 -159.8(15) . . . . ?
C46 C47 C17 N2 21(2) . . . . ?
C46 C47 C48 C49 5(2) . . . . ?
C46 C45 C50 C49 2(3) . . . . ?
C16 N3 C17 N2 9.1(17) . . . . ?
C16 N3 C17 C47 -170.4(14) . . . . ?
C40 N1 C44 C43 1(2) . . . . ?
C17 N3 C16 C13 -21.8(17) . . . . ?
C17 N3 C16 C14 98.1(15) . . . . ?
C17 N3 C16 C15 -143.3(14) . . . . ?
C17 N2 C13 C16 -21.4(17) . . . . ?
C17 N2 C13 C11 -138.7(14) . . . . ?
C17 N2 C13 C12 98.8(15) . . . . ?
C17 C47 C46 C45 176.8(14) . . . . ?
C17 C47 C48 C49 -174.5(15) . . . . ?
C48 C47 C46 C45 -3(2) . . . . ?
C48 C47 C17 N3 20(2) . . . . ?
C48 C47 C17 N2 -159.2(15) . . . . ?
C48 C49 C24 N4 -24(3) . . . . ?
C48 C49 C24 N5 160.2(19) . . . . ?
C48 C49 C50 C45 0(3) . . . . ?
C13 N2 C17 N3 8.7(18) . . . . ?
C13 N2 C17 C47 -171.8(15) . . . . ?
C50 C45 C46 C47 0(2) . . . . ?
C50 C49 C24 N4 152.4(17) . . . . ?
C50 C49 C24 N5 -24(3) . . . . ?
C50 C49 C48 C47 -4(2) . . . . ?
C41 C42 C43 C44 2(2) . . . . ?
C41 C42 C45 C46 -33(2) . . . . ?
C41 C42 C45 C50 149.5(17) . . . . ?
C3 C4 C5 F4 -32(2) . . . . ?
C3 C4 C5 F6 -146.3(15) . . . . ?
C3 C4 C5 F5 88.1(19) . . . . ?
C3 C2 C1 F3 -23(2) . . . . ?
C3 C2 C1 F2 -148.6(16) . . . . ?
C3 C2 C1 F1 98.4(19) . . . . ?
C44 N1 C40 C41 -3(2) . . . . ?
C8 C7 C6 F7 -127.9(17) . . . . ?
C8 C7 C6 F9 -5(2) . . . . ?
C8 C7 C6 F8 113.9(18) . . . . ?
C8 C9 C10 F11 120.6(17) . . . . ?
C8 C9 C10 F10 -5(2) . . . . ?
C8 C9 C10 F12 -122.1(17) . . . . ?
C23 N5 C24 N4 1(2) . . . . ?
C23 N5 C24 C49 177.7(17) . . . . ?
C10 C9 C8 C7 -176.2(15) . . . . ?
C14 C16 C13 N2 -91.4(15) . . . . ?
C14 C16 C13 C11 20(2) . . . . ?
C14 C16 C13 C12 152.7(14) . . . . ?
C5 C4 C3 C2 175.5(15) . . . . ?
C15 C16 C13 N2 139.3(14) . . . . ?
C15 C16 C13 C11 -108.9(17) . . . . ?
C15 C16 C13 C12 23(2) . . . . ?
C36 C37 C38 O14 4(4) . . . . ?
C36 C37 C38 C39 -175(2) . . . . ?
C20 N4 C24 N5 -6(2) . . . . ?
C20 N4 C24 C49 177.0(16) . . . . ?
C37 C36 C35 F26 3(3) . . . . ?
C37 C36 C35 F25 119(3) . . . . ?
C37 C36 C35 F27 -115(3) . . . . ?
C37 C38 C39 F28A -21(3) . . . . ?
C37 C38 C39 F30A -142(2) . . . . ?
C37 C38 C39 F29A 100(2) . . . . ?
C37 C38 C39 F28B 31(4) . . . . ?
C37 C38 C39 F30B -87(3) . . . . ?
C37 C38 C39 F29B 160(3) . . . . ?
C27 C26 C25 F15 -9(3) . . . . ?
C27 C26 C25 F14 108(2) . . . . ?
C27 C26 C25 F13 -130(2) . . . . ?
C27 C28 C29 F16 7(3) . . . . ?
C27 C28 C29 F17 -108(2) . . . . ?
C27 C28 C29 F18 138(2) . . . . ?
C1 C2 C3 C4 -179.5(14) . . . . ?
C32 C33 C34 F24 -176(3) . . . . ?
C32 C33 C34 F22 48(4) . . . . ?
C32 C33 C34 F23 -65(3) . . . . ?
C32 C33 C34 F22A -8(5) . . . . ?
C32 C33 C34 F24A 115(3) . . . . ?
C32 C33 C34 F23A -129(4) . . . . ?
C32 C31 C30 F20 -107(3) . . . . ?
C32 C31 C30 F19 20(4) . . . . ?
C32 C31 C30 F21 137(2) . . . . ?
C35 C36 C37 C38 178(2) . . . . ?
C6 C7 C8 C9 177.3(16) . . . . ?
C21 C23 C20 N4 108.5(19) . . . . ?
C21 C23 C20 C19 -135.3(19) . . . . ?
C21 C23 C20 C18 -5(3) . . . . ?
C30 C31 C32 C33 168(2) . . . . ?
C22 C23 C20 N4 -122.8(17) . . . . ?
C22 C23 C20 C19 -7(2) . . . . ?
C22 C23 C20 C18 124(2) . . . . ?
C29 C28 C27 C26 172.7(18) . . . . ?
C34 C33 C32 C31 -170(3) . . . . ?
C25 C26 C27 C28 -177.3(19) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 42 electrons were 
found in a volume of 504Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
1[CHCl3] per Asymmetric Unit 
which account for 116 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.179 0.677 0.244 218.3 19.5 '1 CHCl3'
2 -0.179 0.323 0.756 218.3 20.6 '1 CHCl3'
3 0.351 0.530 0.574 12.9 1.2 ?
4 0.500 0.500 0.000 41.8 0.0 ?
5 0.649 0.470 0.426 12.9 1.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DyCu
_database_code_depnum_ccdc_archive 'CCDC 2247571'
loop_
_audit_author_name
_audit_author_address
'CY Jin'
;Nankai University
China
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H36 Cu Dy F30 N5 O14, 1[CHCl3]'
_chemical_formula_sum            'C51 H37 Cl3 Cu Dy F30 N5 O14'
_chemical_formula_weight         1846.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3381(3)
_cell_length_b                   12.5691(3)
_cell_length_c                   23.3482(6)
_cell_angle_alpha                78.869(2)
_cell_angle_beta                 81.766(2)
_cell_angle_gamma                75.581(2)
_cell_volume                     3423.50(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24262
_cell_measurement_temperature    113.00
_cell_measurement_theta_max      32.8630
_cell_measurement_theta_min      1.7420
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.637
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
R(int) was 0.17429 before and 0.09295 after correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40216
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.713
_diffrn_ambient_temperature      113.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0208319000
_diffrn_orient_matrix_UB_12      -0.0540482000
_diffrn_orient_matrix_UB_13      0.0154873000
_diffrn_orient_matrix_UB_21      -0.0263217000
_diffrn_orient_matrix_UB_22      0.0176833000
_diffrn_orient_matrix_UB_23      0.0267016000
_diffrn_orient_matrix_UB_31      -0.0493179000
_diffrn_orient_matrix_UB_32      -0.0159796000
_diffrn_orient_matrix_UB_33      -0.0039412000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13407
_reflns_number_total             15659
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         15659
_refine_ls_number_restraints     268
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+2.1015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          
;
disordered lattice solvent molecules were removed during structural refinement'
The following limitations are used to constrain the disorder of some atoms derived from hexafluoroacetylacetone co-ligands.
DFIX 1.5 C20 C18 C20 C18A C20 C19 C20 C19A
SIMU 0.01 0.02 3.8 F16B F18A F18B F17A F17B F16A F26B F27B C18 C18A C19 =
 C19A F19A F19B F20A F20B F21A F21B C18A C18
ISOR 0.01 0.01 F18A F21A F19B C18A C18
;
_olex2_refinement_description    
;
1. Restrained distances
 C20-C18 = C20-C18A = C20-C19 = C20-C19A
 1.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
F16B \\sim F18A \\sim F18B \\sim F17A \\sim F17B \\sim F16A \\sim F26B \\sim
F27B \\sim C18 \\sim C18A \\sim C19 \\sim C19A \\sim F19A \\sim F19B \\sim F20A
\\sim F20B \\sim F21A \\sim F21B \\sim C18A \\sim C18: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
Uanis(F18A) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F19B) \\sim Ueq,
Uanis(C18A) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
3. Others
 Sof(F19B)=Sof(F20B)=Sof(F21B)=1-FVAR(1)
 Sof(F19A)=Sof(F21A)=Sof(F20A)=FVAR(1)
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=1-FVAR(2)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 FVAR(2)
 Sof(F18B)=Sof(F16B)=Sof(F17B)=1-FVAR(3)
 Sof(F16A)=Sof(F18A)=Sof(F17A)=FVAR(3)
 Sof(F27B)=Sof(F26B)=1-FVAR(4)
 Sof(F26A)=Sof(F27A)=FVAR(4)
4.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C50(H50), C46(H46), C48(H48), C44(H44), C40(H40), C3(H3), C8(H8),
 C41(H41), C27(H27), C32(H32), C37(H37)
4.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C19A(H19D,H19E,H19F), C18A(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.75022(2) 0.24340(2) 0.15517(2) 0.02185(5) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 0.500000 0.500000 0.01576(10) Uani 1 2 d S . P . .
Cu2 Cu 0.500000 0.000000 0.500000 0.01848(11) Uani 1 2 d S . P . .
F7 F 0.29225(18) 0.21880(16) 0.35153(9) 0.0385(5) Uani 1 1 d . . . . .
F9 F 0.18042(17) 0.10901(18) 0.36001(9) 0.0412(5) Uani 1 1 d . . . . .
O2 O -0.06610(16) 0.53898(16) 0.42429(9) 0.0203(4) Uani 1 1 d . . . . .
F5 F -0.1231(2) 0.46264(18) 0.29949(9) 0.0462(6) Uani 1 1 d . . . . .
O4 O 0.49471(17) -0.13445(16) 0.47187(9) 0.0219(4) Uani 1 1 d . . . . .
O3 O 0.38727(16) 0.09134(16) 0.45094(9) 0.0214(4) Uani 1 1 d . . . . .
F8 F 0.17438(16) 0.20589(19) 0.42773(10) 0.0441(5) Uani 1 1 d . . . . .
O1 O -0.02904(17) 0.32558(16) 0.50679(9) 0.0222(4) Uani 1 1 d . . . . .
O6 O 0.82944(17) 0.15703(16) 0.24586(9) 0.0224(4) Uani 1 1 d . . . . .
O7 O 0.78095(18) 0.40460(17) 0.17938(9) 0.0243(5) Uani 1 1 d . . . . .
O5 O 0.64562(17) 0.06284(17) 0.42869(9) 0.0231(4) Uani 1 1 d . . . . .
F3 F -0.1884(2) 0.17875(19) 0.45855(11) 0.0531(6) Uani 1 1 d . . . . .
F2 F -0.0129(2) 0.10960(16) 0.46475(11) 0.0533(6) Uani 1 1 d . . . . .
O11 O 0.94552(18) 0.24081(18) 0.14412(10) 0.0291(5) Uani 1 1 d . . . . .
F1 F -0.1194(2) 0.15258(19) 0.54038(10) 0.0522(6) Uani 1 1 d . . . . .
F14 F 0.8424(2) 0.3440(2) -0.09111(9) 0.0558(6) Uani 1 1 d . . . . .
F11 F 0.5338(2) -0.30784(19) 0.41353(12) 0.0595(7) Uani 1 1 d . . . . .
O13 O 0.61878(18) 0.15488(18) 0.21677(9) 0.0269(5) Uani 1 1 d . . . . .
N1 N 0.15536(19) 0.46579(19) 0.45570(10) 0.0179(5) Uani 1 1 d . . . . .
F23 F 0.9689(2) -0.15309(19) 0.13058(12) 0.0636(7) Uani 1 1 d . . . . .
F10 F 0.3637(2) -0.2657(2) 0.39324(14) 0.0733(9) Uani 1 1 d . . . . .
F6 F -0.0648(3) 0.6025(2) 0.31147(10) 0.0750(9) Uani 1 1 d . . . . .
F25 F 0.35406(18) 0.0941(2) 0.25121(12) 0.0583(7) Uani 1 1 d . . . . .
F12 F 0.4038(2) -0.32165(18) 0.48160(12) 0.0635(7) Uani 1 1 d . . . . .
O14 O 0.57737(19) 0.37666(19) 0.16106(11) 0.0330(5) Uani 1 1 d . . . . .
O9 O 0.7902(2) 0.3250(2) 0.06053(9) 0.0331(5) Uani 1 1 d . . . . .
O10 O 0.6361(2) 0.1963(2) 0.09566(10) 0.0366(6) Uani 1 1 d . . . . .
F24 F 1.0510(2) -0.0963(2) 0.04655(12) 0.0674(8) Uani 1 1 d . . . . .
F4 F -0.2344(2) 0.5935(2) 0.34024(12) 0.0682(8) Uani 1 1 d . . . . .
O12 O 0.84634(19) 0.07644(18) 0.12640(10) 0.0307(5) Uani 1 1 d . . . . .
F26A F 0.4867(3) 0.0608(4) 0.3109(2) 0.0457(15) Uani 0.793(17) 1 d . . P A 1
N4 N 0.7270(2) 0.5032(2) 0.18907(11) 0.0235(5) Uani 1 1 d . . . . .
N3 N 0.79850(19) 0.10237(19) 0.29596(10) 0.0177(5) Uani 1 1 d . . . . .
O8 O 0.5556(2) 0.6920(2) 0.26842(12) 0.0507(8) Uani 1 1 d . . . . .
N2 N 0.71066(19) 0.05579(19) 0.38134(10) 0.0173(5) Uani 1 1 d . . . . .
F28 F 0.2851(2) 0.4668(2) 0.17004(16) 0.0847(10) Uani 1 1 d . . . . .
N5 N 0.6214(2) 0.6389(2) 0.23106(12) 0.0316(6) Uani 1 1 d . . . . .
F22 F 0.8723(2) -0.0777(2) 0.05768(12) 0.0664(8) Uani 1 1 d . . . . .
F13 F 0.9550(2) 0.3382(3) -0.02928(11) 0.0779(9) Uani 1 1 d . . . . .
F15 F 0.8128(3) 0.4764(2) -0.04168(11) 0.0798(10) Uani 1 1 d . . . . .
F29 F 0.3992(3) 0.5500(2) 0.19366(16) 0.0877(10) Uani 1 1 d . . . . .
C43 C 0.2786(3) 0.4993(2) 0.36870(14) 0.0246(6) Uani 1 1 d . . . . .
H43 H 0.289433 0.539929 0.330379 0.029 Uiso 1 1 calc R U . . .
C50 C 0.5164(3) 0.4709(2) 0.31604(13) 0.0231(6) Uani 1 1 d . . . . .
H50 H 0.471339 0.544644 0.310077 0.028 Uiso 1 1 calc R U . . .
F27A F 0.5161(4) -0.0161(3) 0.2344(4) 0.059(2) Uani 0.793(17) 1 d . . P A 1
C42 C 0.3670(2) 0.4173(2) 0.39207(13) 0.0193(6) Uani 1 1 d . . . . .
C9 C 0.4220(3) -0.1404(2) 0.44072(13) 0.0240(6) Uani 1 1 d . . . . .
C45 C 0.4779(2) 0.3889(2) 0.35729(13) 0.0202(6) Uani 1 1 d . . . . .
F30 F 0.4074(3) 0.5256(3) 0.10620(14) 0.0931(11) Uani 1 1 d . . . . .
C47 C 0.6486(2) 0.2545(2) 0.33296(12) 0.0157(5) Uani 1 1 d . . . . .
C46 C 0.5430(2) 0.2798(2) 0.36495(12) 0.0186(6) Uani 1 1 d . . . . .
H46 H 0.515653 0.223006 0.391777 0.022 Uiso 1 1 calc R U . . .
C49 C 0.6201(2) 0.4453(2) 0.28368(13) 0.0209(6) Uani 1 1 d . . . . .
C2 C -0.0749(2) 0.3021(2) 0.46932(14) 0.0213(6) Uani 1 1 d . . . . .
C48 C 0.6879(2) 0.3386(2) 0.29402(12) 0.0193(6) Uani 1 1 d . . . . .
H48 H 0.761593 0.322978 0.274373 0.023 Uiso 1 1 calc R U . . .
C44 C 0.1755(3) 0.5214(2) 0.40126(14) 0.0250(7) Uani 1 1 d . . . . .
H44 H 0.116380 0.577869 0.384705 0.030 Uiso 1 1 calc R U . . .
C17 C 0.7174(2) 0.1411(2) 0.33647(12) 0.0159(5) Uani 1 1 d . . . . .
C40 C 0.2404(2) 0.3883(2) 0.47870(13) 0.0225(6) Uani 1 1 d . . . . .
H40 H 0.227849 0.349584 0.517332 0.027 Uiso 1 1 calc R U . . .
C3 C -0.1039(3) 0.3659(3) 0.41456(15) 0.0303(7) Uani 1 1 d . . . . .
H3 H -0.131385 0.331988 0.388361 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3313(2) 0.0545(2) 0.42151(13) 0.0215(6) Uani 1 1 d . . . . .
C4 C -0.0945(3) 0.4747(2) 0.39716(13) 0.0226(6) Uani 1 1 d . . . . .
C16 C 0.8675(2) -0.0115(2) 0.31659(13) 0.0218(6) Uani 1 1 d . . . . .
C24 C 0.6573(3) 0.5270(2) 0.23591(13) 0.0242(6) Uani 1 1 d . . . . .
C8 C 0.3408(3) -0.0546(3) 0.41468(14) 0.0261(7) Uani 1 1 d . . . . .
H8 H 0.291058 -0.070898 0.391815 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7853(2) -0.0534(2) 0.36839(13) 0.0209(6) Uani 1 1 d . . . . .
C23 C 0.6673(3) 0.7001(3) 0.17423(15) 0.0309(7) Uani 1 1 d . . . . .
C41 C 0.3458(2) 0.3622(2) 0.44860(13) 0.0228(6) Uani 1 1 d . . . . .
H41 H 0.403885 0.306550 0.466593 0.027 Uiso 1 1 calc R U . . .
C20 C 0.7500(3) 0.6024(3) 0.14682(15) 0.0421(10) Uani 1 1 d D . . . .
C1 C -0.1005(3) 0.1851(3) 0.48314(15) 0.0303(7) Uani 1 1 d . . . . .
C14 C 0.9745(3) 0.0068(3) 0.33526(16) 0.0346(8) Uani 1 1 d . . . . .
H14A H 1.013029 0.048137 0.302028 0.052 Uiso 1 1 calc R U . . .
H14B H 1.024251 -0.065441 0.347982 0.052 Uiso 1 1 calc R U . . .
H14C H 0.954620 0.049414 0.367747 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2436(3) 0.1474(3) 0.38948(15) 0.0304(7) Uani 1 1 d . . . . .
C15 C 0.8952(3) -0.0774(3) 0.26634(15) 0.0348(8) Uani 1 1 d . . . . .
H15A H 0.825967 -0.074507 0.249557 0.052 Uiso 1 1 calc R U . . .
H15B H 0.930643 -0.155000 0.280896 0.052 Uiso 1 1 calc R U . . .
H15C H 0.947055 -0.045222 0.236071 0.052 Uiso 1 1 calc R U . . .
C36 C 0.5135(3) 0.1750(3) 0.21956(14) 0.0297(7) Uani 1 1 d . . . . .
C5 C -0.1295(4) 0.5334(3) 0.33634(16) 0.0395(9) Uani 1 1 d . . . . .
C26 C 0.7783(3) 0.3083(3) 0.01078(14) 0.0314(7) Uani 1 1 d . . . . .
C27 C 0.7114(3) 0.2449(3) -0.00198(16) 0.0400(9) Uani 1 1 d . . . . .
H27 H 0.711401 0.235829 -0.041434 0.048 Uiso 1 1 calc R U . . .
F16A F 0.5975(6) 0.1008(6) -0.0283(3) 0.095(2) Uani 0.750(7) 1 d . U P B 1
C11 C 0.8397(3) -0.1156(3) 0.42295(15) 0.0375(9) Uani 1 1 d . . . . .
H11A H 0.878002 -0.067630 0.437169 0.056 Uiso 1 1 calc R U . . .
H11B H 0.894556 -0.182709 0.413698 0.056 Uiso 1 1 calc R U . . .
H11C H 0.781917 -0.136757 0.453370 0.056 Uiso 1 1 calc R U . . .
C10 C 0.4300(3) -0.2601(3) 0.43144(17) 0.0377(8) Uani 1 1 d . . . . .
C31 C 1.0289(3) 0.1835(3) 0.11931(18) 0.0396(9) Uani 1 1 d . . . . .
C38 C 0.4774(3) 0.3675(3) 0.17425(16) 0.0347(8) Uani 1 1 d . . . . .
C32 C 1.0352(3) 0.0867(3) 0.0967(2) 0.0491(11) Uani 1 1 d . . . . .
H32 H 1.103544 0.052536 0.076441 0.059 Uiso 1 1 calc R U . . .
C33 C 0.9440(3) 0.0407(3) 0.10346(16) 0.0363(8) Uani 1 1 d . . . . .
C12 C 0.7095(3) -0.1183(3) 0.35088(17) 0.0357(8) Uani 1 1 d . . . . .
H12A H 0.649664 -0.127733 0.382588 0.054 Uiso 1 1 calc R U . . .
H12B H 0.754108 -0.191651 0.343707 0.054 Uiso 1 1 calc R U . . .
H12C H 0.676075 -0.077394 0.315085 0.054 Uiso 1 1 calc R U . . .
C28 C 0.6434(3) 0.1937(3) 0.04256(16) 0.0385(8) Uani 1 1 d . . . . .
C37 C 0.4396(3) 0.2731(3) 0.20005(16) 0.0355(8) Uani 1 1 d . . . . .
H37 H 0.361265 0.275770 0.204440 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5672(4) 0.7592(5) 0.1412(2) 0.0701(15) Uani 1 1 d . . . . .
H22A H 0.531583 0.704173 0.131694 0.105 Uiso 1 1 calc R U . . .
H22B H 0.591849 0.804438 0.104937 0.105 Uiso 1 1 calc R U . . .
H22C H 0.513067 0.807429 0.165612 0.105 Uiso 1 1 calc R U . . .
F18A F 0.5596(7) 0.0402(5) 0.0623(3) 0.099(2) Uani 0.750(7) 1 d . U P B 1
C34 C 0.9589(4) -0.0722(3) 0.08339(19) 0.0487(11) Uani 1 1 d . . . . .
C25 C 0.8466(4) 0.3685(3) -0.03855(16) 0.0459(10) Uani 1 1 d . . . . .
C29 C 0.5657(5) 0.1302(5) 0.0250(2) 0.0657(14) Uani 1 1 d . . . . .
C39 C 0.3904(3) 0.4786(4) 0.1606(2) 0.0548(12) Uani 1 1 d . . . . .
C21 C 0.7231(4) 0.7847(4) 0.1896(2) 0.0601(13) Uani 1 1 d . . . . .
H21A H 0.669827 0.831207 0.215143 0.090 Uiso 1 1 calc R U . . .
H21B H 0.745844 0.831853 0.153545 0.090 Uiso 1 1 calc R U . . .
H21C H 0.789523 0.745606 0.209950 0.090 Uiso 1 1 calc R U . . .
C30 C 1.1373(4) 0.2259(4) 0.1142(3) 0.0724(17) Uani 1 1 d . . . . .
C35 C 0.4652(3) 0.0778(4) 0.2511(2) 0.0509(11) Uani 1 1 d . . . . .
F19A F 1.1193(8) 0.3274(9) 0.0860(7) 0.119(3) Uani 0.463(7) 1 d . U P C 1
F17A F 0.4623(4) 0.1931(6) 0.0226(3) 0.109(2) Uani 0.750(7) 1 d . U P B 1
F21A F 1.2248(7) 0.1631(10) 0.0920(7) 0.101(3) Uani 0.463(7) 1 d . U P C 1
F20A F 1.1615(8) 0.2216(12) 0.1700(5) 0.115(3) Uani 0.463(7) 1 d . U P C 1
F19B F 1.1271(6) 0.3176(8) 0.1309(5) 0.094(2) Uani 0.537(7) 1 d . U P C 2
F20B F 1.2190(8) 0.1514(9) 0.1399(6) 0.118(3) Uani 0.537(7) 1 d . U P C 2
F21B F 1.1853(7) 0.2352(10) 0.0570(4) 0.109(3) Uani 0.537(7) 1 d . U P C 2
C18 C 0.8787(6) 0.5977(6) 0.1571(4) 0.0389(19) Uani 0.660(17) 1 d D U P D 1
H18A H 0.903343 0.661401 0.132312 0.058 Uiso 0.660(17) 1 calc R U P D 1
H18B H 0.927826 0.528359 0.146729 0.058 Uiso 0.660(17) 1 calc R U P D 1
H18C H 0.882707 0.600344 0.198380 0.058 Uiso 0.660(17) 1 calc R U P D 1
C19 C 0.7479(11) 0.5915(7) 0.0853(3) 0.050(2) Uani 0.660(17) 1 d D U P D 1
H19A H 0.674380 0.580276 0.080006 0.075 Uiso 0.660(17) 1 calc R U P D 1
H19B H 0.806889 0.527579 0.075456 0.075 Uiso 0.660(17) 1 calc R U P D 1
H19C H 0.761011 0.659444 0.059491 0.075 Uiso 0.660(17) 1 calc R U P D 1
C19A C 0.6843(18) 0.5943(13) 0.0927(6) 0.062(4) Uani 0.340(17) 1 d D U P D 2
H19D H 0.610141 0.579892 0.107983 0.093 Uiso 0.340(17) 1 calc R U P D 2
H19E H 0.727991 0.533543 0.072452 0.093 Uiso 0.340(17) 1 calc R U P D 2
H19F H 0.675039 0.664712 0.065179 0.093 Uiso 0.340(17) 1 calc R U P D 2
C18A C 0.8648(13) 0.6019(14) 0.1294(10) 0.057(4) Uani 0.340(17) 1 d D U P D 2
H18D H 0.872073 0.677062 0.110980 0.086 Uiso 0.340(17) 1 calc R U P D 2
H18E H 0.894774 0.550432 0.101320 0.086 Uiso 0.340(17) 1 calc R U P D 2
H18F H 0.907135 0.577766 0.163916 0.086 Uiso 0.340(17) 1 calc R U P D 2
F18B F 0.4819(14) 0.1164(19) 0.0636(8) 0.089(3) Uani 0.250(7) 1 d . U P B 2
F16B F 0.6296(16) 0.0132(16) 0.0339(10) 0.103(4) Uani 0.250(7) 1 d . U P B 2
F17B F 0.5433(19) 0.1492(19) -0.0230(10) 0.096(4) Uani 0.250(7) 1 d . U P B 2
F27B F 0.4917(16) -0.0021(15) 0.2006(13) 0.068(5) Uani 0.207(17) 1 d . U P A 2
F26B F 0.4853(17) 0.020(2) 0.2874(13) 0.074(7) Uani 0.207(17) 1 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
Dy1 O6 2.407(2) . ?
Dy1 O7 2.335(2) . ?
Dy1 O11 2.379(2) . ?
Dy1 O13 2.356(2) . ?
Dy1 O14 2.366(2) . ?
Dy1 O9 2.290(2) . ?
Dy1 O10 2.357(2) . ?
Dy1 O12 2.311(2) . ?
Cu1 O2 1.977(2) 2_566 ?
Cu1 O2 1.977(2) . ?
Cu1 O1 2.2805(19) . ?
Cu1 O1 2.2805(19) 2_566 ?
Cu1 N1 2.030(2) 2_566 ?
Cu1 N1 2.030(2) . ?
Cu2 O4 1.946(2) . ?
Cu2 O4 1.946(2) 2_656 ?
Cu2 O3 1.928(2) 2_656 ?
Cu2 O3 1.928(2) . ?
Cu2 O5 2.4425(19) . ?
F7 C6 1.326(4) . ?
F9 C6 1.335(4) . ?
O2 C4 1.257(3) . ?
F5 C5 1.333(4) . ?
O4 C9 1.257(4) . ?
O3 C7 1.258(4) . ?
F8 C6 1.338(4) . ?
O1 C2 1.224(4) . ?
O6 N3 1.296(3) . ?
O7 N4 1.298(3) . ?
O5 N2 1.274(3) . ?
F3 C1 1.323(4) . ?
F2 C1 1.329(4) . ?
O11 C31 1.239(4) . ?
F1 C1 1.325(4) . ?
F14 C25 1.333(5) . ?
F11 C10 1.318(4) . ?
O13 C36 1.255(4) . ?
N1 C44 1.348(4) . ?
N1 C40 1.338(4) . ?
F23 C34 1.344(5) . ?
F10 C10 1.315(4) . ?
F6 C5 1.321(4) . ?
F25 C35 1.335(5) . ?
F12 C10 1.319(4) . ?
O14 C38 1.256(4) . ?
O9 C26 1.255(4) . ?
O10 C28 1.236(4) . ?
F24 C34 1.331(4) . ?
F4 C5 1.327(5) . ?
O12 C33 1.256(4) . ?
F26A C35 1.422(8) . ?
N4 C24 1.324(4) . ?
N4 C20 1.493(4) . ?
N3 C17 1.340(3) . ?
N3 C16 1.500(4) . ?
O8 N5 1.272(3) . ?
N2 C17 1.356(3) . ?
N2 C13 1.508(3) . ?
F28 C39 1.326(5) . ?
N5 C24 1.353(4) . ?
N5 C23 1.510(4) . ?
F22 C34 1.320(5) . ?
F13 C25 1.333(5) . ?
F15 C25 1.307(5) . ?
F29 C39 1.324(6) . ?
C43 H43 0.9500 . ?
C43 C42 1.393(4) . ?
C43 C44 1.380(4) . ?
C50 H50 0.9500 . ?
C50 C45 1.395(4) . ?
C50 C49 1.388(4) . ?
F27A C35 1.296(5) . ?
C42 C45 1.487(4) . ?
C42 C41 1.389(4) . ?
C9 C8 1.385(4) . ?
C9 C10 1.539(4) . ?
C45 C46 1.397(4) . ?
F30 C39 1.305(5) . ?
C47 C46 1.402(4) . ?
C47 C48 1.392(4) . ?
C47 C17 1.460(4) . ?
C46 H46 0.9500 . ?
C49 C48 1.389(4) . ?
C49 C24 1.468(4) . ?
C2 C3 1.414(4) . ?
C2 C1 1.545(4) . ?
C48 H48 0.9500 . ?
C44 H44 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.381(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(4) . ?
C7 C8 1.386(4) . ?
C7 C6 1.536(4) . ?
C4 C5 1.536(5) . ?
C16 C13 1.561(4) . ?
C16 C14 1.529(4) . ?
C16 C15 1.516(4) . ?
C8 H8 0.9500 . ?
C13 C11 1.511(4) . ?
C13 C12 1.526(4) . ?
C23 C20 1.566(5) . ?
C23 C22 1.505(6) . ?
C23 C21 1.522(5) . ?
C41 H41 0.9500 . ?
C20 C18 1.625(8) . ?
C20 C19 1.474(7) . ?
C20 C19A 1.627(15) . ?
C20 C18A 1.416(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C36 C37 1.379(5) . ?
C36 C35 1.510(5) . ?
C26 C27 1.376(5) . ?
C26 C25 1.521(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.400(5) . ?
F16A C29 1.346(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C31 C32 1.399(5) . ?
C31 C30 1.540(6) . ?
C38 C37 1.381(5) . ?
C38 C39 1.543(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.365(5) . ?
C33 C34 1.540(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C28 C29 1.531(6) . ?
C37 H37 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
F18A C29 1.299(7) . ?
C29 F17A 1.325(8) . ?
C29 F18B 1.294(15) . ?
C29 F16B 1.48(2) . ?
C29 F17B 1.16(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 F19A 1.299(11) . ?
C30 F21A 1.277(10) . ?
C30 F20A 1.366(11) . ?
C30 F19B 1.258(8) . ?
C30 F20B 1.318(10) . ?
C30 F21B 1.376(9) . ?
C35 F27B 1.64(2) . ?
C35 F26B 1.018(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Dy1 O6 83.23(7) . . ?
O7 Dy1 O11 69.00(7) . . ?
O7 Dy1 O13 118.10(7) . . ?
O7 Dy1 O14 70.81(8) . . ?
O7 Dy1 O10 137.85(8) . . ?
O11 Dy1 O6 70.41(7) . . ?
O13 Dy1 O6 71.61(7) . . ?
O13 Dy1 O11 140.02(8) . . ?
O13 Dy1 O14 72.55(8) . . ?
O13 Dy1 O10 71.74(8) . . ?
O14 Dy1 O6 117.15(8) . . ?
O14 Dy1 O11 137.72(8) . . ?
O9 Dy1 O6 144.22(8) . . ?
O9 Dy1 O7 84.31(8) . . ?
O9 Dy1 O11 73.81(8) . . ?
O9 Dy1 O13 142.80(8) . . ?
O9 Dy1 O14 89.78(8) . . ?
O9 Dy1 O10 72.08(8) . . ?
O9 Dy1 O12 86.75(8) . . ?
O10 Dy1 O6 134.99(8) . . ?
O10 Dy1 O11 131.95(8) . . ?
O10 Dy1 O14 74.61(9) . . ?
O12 Dy1 O6 82.43(8) . . ?
O12 Dy1 O7 141.35(8) . . ?
O12 Dy1 O11 72.38(8) . . ?
O12 Dy1 O13 90.77(7) . . ?
O12 Dy1 O14 146.75(8) . . ?
O12 Dy1 O10 72.86(9) . . ?
O2 Cu1 O2 180.0 2_566 . ?
O2 Cu1 O1 87.78(8) . . ?
O2 Cu1 O1 92.22(8) . 2_566 ?
O2 Cu1 O1 87.78(8) 2_566 2_566 ?
O2 Cu1 O1 92.22(8) 2_566 . ?
O2 Cu1 N1 89.14(9) 2_566 2_566 ?
O2 Cu1 N1 90.86(9) 2_566 . ?
O2 Cu1 N1 90.86(9) . 2_566 ?
O2 Cu1 N1 89.14(9) . . ?
O1 Cu1 O1 180.00(11) . 2_566 ?
N1 Cu1 O1 85.11(8) . 2_566 ?
N1 Cu1 O1 94.89(8) . . ?
N1 Cu1 O1 94.89(8) 2_566 2_566 ?
N1 Cu1 O1 85.11(8) 2_566 . ?
N1 Cu1 N1 180.0 2_566 . ?
O4 Cu2 O4 180.0 . 2_656 ?
O4 Cu2 O5 79.85(7) 2_656 . ?
O4 Cu2 O5 100.15(7) . . ?
O3 Cu2 O4 92.45(9) . . ?
O3 Cu2 O4 87.55(9) 2_656 . ?
O3 Cu2 O4 92.45(9) 2_656 2_656 ?
O3 Cu2 O4 87.54(9) . 2_656 ?
O3 Cu2 O3 180.0 . 2_656 ?
O3 Cu2 O5 90.59(8) 2_656 . ?
O3 Cu2 O5 89.41(8) . . ?
C4 O2 Cu1 127.41(19) . . ?
C9 O4 Cu2 124.30(19) . . ?
C7 O3 Cu2 124.67(19) . . ?
C2 O1 Cu1 121.06(19) . . ?
N3 O6 Dy1 137.73(17) . . ?
N4 O7 Dy1 140.85(18) . . ?
N2 O5 Cu2 150.76(17) . . ?
C31 O11 Dy1 133.1(2) . . ?
C36 O13 Dy1 131.3(2) . . ?
C44 N1 Cu1 120.21(19) . . ?
C40 N1 Cu1 122.02(19) . . ?
C40 N1 C44 117.8(2) . . ?
C38 O14 Dy1 132.4(2) . . ?
C26 O9 Dy1 135.2(2) . . ?
C28 O10 Dy1 133.2(2) . . ?
C33 O12 Dy1 134.6(2) . . ?
O7 N4 C24 126.3(2) . . ?
O7 N4 C20 118.9(2) . . ?
C24 N4 C20 114.6(2) . . ?
O6 N3 C17 127.0(2) . . ?
O6 N3 C16 119.0(2) . . ?
C17 N3 C16 113.5(2) . . ?
O5 N2 C17 125.3(2) . . ?
O5 N2 C13 122.0(2) . . ?
C17 N2 C13 112.6(2) . . ?
O8 N5 C24 126.5(3) . . ?
O8 N5 C23 120.7(3) . . ?
C24 N5 C23 112.8(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C42 119.9(3) . . ?
C45 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C45 120.2(3) . . ?
C43 C42 C45 121.2(3) . . ?
C41 C42 C43 117.0(3) . . ?
C41 C42 C45 121.8(3) . . ?
O4 C9 C8 128.3(3) . . ?
O4 C9 C10 112.8(3) . . ?
C8 C9 C10 119.0(3) . . ?
C50 C45 C42 119.9(3) . . ?
C50 C45 C46 119.8(3) . . ?
C46 C45 C42 120.3(2) . . ?
C46 C47 C17 122.3(2) . . ?
C48 C47 C46 119.5(2) . . ?
C48 C47 C17 118.1(2) . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C50 C49 C48 119.9(3) . . ?
C50 C49 C24 121.2(3) . . ?
C48 C49 C24 118.8(3) . . ?
O1 C2 C3 128.8(3) . . ?
O1 C2 C1 115.2(3) . . ?
C3 C2 C1 116.0(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.5(3) . . ?
C49 C48 H48 119.7 . . ?
N1 C44 C43 122.5(3) . . ?
N1 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
N3 C17 N2 107.7(2) . . ?
N3 C17 C47 126.2(2) . . ?
N2 C17 C47 126.1(2) . . ?
N1 C40 H40 118.6 . . ?
N1 C40 C41 122.7(3) . . ?
C41 C40 H40 118.6 . . ?
C2 C3 H3 118.3 . . ?
C4 C3 C2 123.5(3) . . ?
C4 C3 H3 118.3 . . ?
O3 C7 C8 128.5(3) . . ?
O3 C7 C6 112.4(3) . . ?
C8 C7 C6 119.0(3) . . ?
O2 C4 C3 130.5(3) . . ?
O2 C4 C5 111.8(3) . . ?
C3 C4 C5 117.5(3) . . ?
N3 C16 C13 100.3(2) . . ?
N3 C16 C14 105.9(2) . . ?
N3 C16 C15 109.0(2) . . ?
C14 C16 C13 114.5(3) . . ?
C15 C16 C13 115.3(3) . . ?
C15 C16 C14 110.8(3) . . ?
N4 C24 N5 108.8(3) . . ?
N4 C24 C49 125.6(3) . . ?
N5 C24 C49 125.5(3) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
N2 C13 C16 100.7(2) . . ?
N2 C13 C11 109.1(2) . . ?
N2 C13 C12 106.6(2) . . ?
C11 C13 C16 115.1(3) . . ?
C11 C13 C12 110.7(3) . . ?
C12 C13 C16 113.8(3) . . ?
N5 C23 C20 101.7(2) . . ?
N5 C23 C21 107.6(3) . . ?
C22 C23 N5 106.1(3) . . ?
C22 C23 C20 115.7(4) . . ?
C22 C23 C21 110.0(4) . . ?
C21 C23 C20 114.8(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 120.0 . . ?
N4 C20 C23 101.6(2) . . ?
N4 C20 C18 101.5(4) . . ?
N4 C20 C19A 99.7(6) . . ?
C23 C20 C18 110.2(4) . . ?
C23 C20 C19A 102.0(7) . . ?
C19 C20 N4 112.7(4) . . ?
C19 C20 C23 120.9(5) . . ?
C19 C20 C18 108.2(5) . . ?
C18A C20 N4 115.8(8) . . ?
C18A C20 C23 122.4(8) . . ?
C18A C20 C19A 112.2(9) . . ?
F3 C1 F2 107.4(3) . . ?
F3 C1 F1 107.6(3) . . ?
F3 C1 C2 113.4(3) . . ?
F2 C1 C2 110.7(3) . . ?
F1 C1 F2 105.9(3) . . ?
F1 C1 C2 111.4(3) . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F7 C6 F9 107.6(3) . . ?
F7 C6 F8 106.8(3) . . ?
F7 C6 C7 111.2(3) . . ?
F9 C6 F8 107.6(3) . . ?
F9 C6 C7 113.0(3) . . ?
F8 C6 C7 110.4(3) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O13 C36 C37 128.6(3) . . ?
O13 C36 C35 113.3(3) . . ?
C37 C36 C35 118.0(3) . . ?
F5 C5 C4 113.0(3) . . ?
F6 C5 F5 107.1(3) . . ?
F6 C5 F4 106.9(3) . . ?
F6 C5 C4 111.0(3) . . ?
F4 C5 F5 107.5(3) . . ?
F4 C5 C4 111.0(3) . . ?
O9 C26 C27 127.1(3) . . ?
O9 C26 C25 112.9(3) . . ?
C27 C26 C25 119.9(3) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F11 C10 F12 105.9(3) . . ?
F11 C10 C9 110.9(3) . . ?
F10 C10 F11 108.1(3) . . ?
F10 C10 F12 108.2(3) . . ?
F10 C10 C9 113.2(3) . . ?
F12 C10 C9 110.1(3) . . ?
O11 C31 C32 127.8(3) . . ?
O11 C31 C30 114.4(3) . . ?
C32 C31 C30 117.9(3) . . ?
O14 C38 C37 127.8(3) . . ?
O14 C38 C39 113.3(3) . . ?
C37 C38 C39 118.9(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
O12 C33 C32 128.6(3) . . ?
O12 C33 C34 113.0(3) . . ?
C32 C33 C34 118.4(3) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O10 C28 C27 127.0(3) . . ?
O10 C28 C29 114.8(3) . . ?
C27 C28 C29 118.1(3) . . ?
C36 C37 C38 121.2(3) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F23 C34 C33 108.9(3) . . ?
F24 C34 F23 107.2(4) . . ?
F24 C34 C33 112.6(3) . . ?
F22 C34 F23 107.4(3) . . ?
F22 C34 F24 107.8(4) . . ?
F22 C34 C33 112.7(3) . . ?
F14 C25 F13 105.5(3) . . ?
F14 C25 C26 113.6(3) . . ?
F13 C25 C26 109.7(3) . . ?
F15 C25 F14 107.9(3) . . ?
F15 C25 F13 108.9(4) . . ?
F15 C25 C26 111.0(3) . . ?
F16A C29 C28 113.1(5) . . ?
F18A C29 F16A 107.6(6) . . ?
F18A C29 C28 112.0(4) . . ?
F18A C29 F17A 107.5(6) . . ?
F17A C29 F16A 105.9(5) . . ?
F17A C29 C28 110.5(5) . . ?
F18B C29 C28 114.5(7) . . ?
F18B C29 F16B 96.7(12) . . ?
F16B C29 C28 103.7(7) . . ?
F17B C29 C28 118.8(11) . . ?
F17B C29 F18B 113.9(13) . . ?
F17B C29 F16B 105.6(14) . . ?
F28 C39 C38 113.0(4) . . ?
F29 C39 F28 107.3(4) . . ?
F29 C39 C38 110.6(4) . . ?
F30 C39 F28 108.0(4) . . ?
F30 C39 F29 106.6(4) . . ?
F30 C39 C38 111.1(4) . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F19A C30 C31 108.6(6) . . ?
F19A C30 F20A 111.1(9) . . ?
F21A C30 C31 114.4(6) . . ?
F21A C30 F19A 112.4(9) . . ?
F21A C30 F20A 103.2(9) . . ?
F20A C30 C31 107.0(6) . . ?
F19B C30 C31 116.2(5) . . ?
F19B C30 F20B 109.2(9) . . ?
F19B C30 F21B 107.7(7) . . ?
F20B C30 C31 112.6(5) . . ?
F20B C30 F21B 99.8(7) . . ?
F21B C30 C31 110.0(6) . . ?
F25 C35 F26A 106.5(3) . . ?
F25 C35 C36 114.6(4) . . ?
F25 C35 F27B 92.9(8) . . ?
F26A C35 C36 107.1(4) . . ?
F27A C35 F25 110.5(4) . . ?
F27A C35 F26A 103.4(5) . . ?
F27A C35 C36 113.8(4) . . ?
C36 C35 F27B 101.2(8) . . ?
F26B C35 F25 105.4(11) . . ?
F26B C35 C36 132.8(13) . . ?
F26B C35 F27B 100.8(18) . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19A H19D 109.5 . . ?
C20 C19A H19E 109.5 . . ?
C20 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C20 C18A H18D 109.5 . . ?
C20 C18A H18E 109.5 . . ?
C20 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 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
Dy1 O6 N3 C17 -65.5(4) . . . . ?
Dy1 O6 N3 C16 123.5(2) . . . . ?
Dy1 O7 N4 C24 72.3(4) . . . . ?
Dy1 O7 N4 C20 -112.9(3) . . . . ?
Dy1 O11 C31 C32 -11.2(6) . . . . ?
Dy1 O11 C31 C30 169.5(3) . . . . ?
Dy1 O13 C36 C37 -21.6(5) . . . . ?
Dy1 O13 C36 C35 161.3(3) . . . . ?
Dy1 O14 C38 C37 12.9(6) . . . . ?
Dy1 O14 C38 C39 -169.0(3) . . . . ?
Dy1 O9 C26 C27 15.8(6) . . . . ?
Dy1 O9 C26 C25 -165.1(2) . . . . ?
Dy1 O10 C28 C27 -16.9(6) . . . . ?
Dy1 O10 C28 C29 165.3(3) . . . . ?
Dy1 O12 C33 C32 12.7(6) . . . . ?
Dy1 O12 C33 C34 -170.0(3) . . . . ?
Cu1 O2 C4 C3 10.5(5) . . . . ?
Cu1 O2 C4 C5 -173.2(2) . . . . ?
Cu1 O1 C2 C3 8.8(4) . . . . ?
Cu1 O1 C2 C1 -173.60(19) . . . . ?
Cu1 N1 C44 C43 -178.3(2) . . . . ?
Cu1 N1 C40 C41 178.4(2) . . . . ?
Cu2 O4 C9 C8 7.9(4) . . . . ?
Cu2 O4 C9 C10 -173.0(2) . . . . ?
Cu2 O3 C7 C8 -4.0(4) . . . . ?
Cu2 O3 C7 C6 176.93(19) . . . . ?
Cu2 O5 N2 C17 125.8(3) . . . . ?
Cu2 O5 N2 C13 -50.8(5) . . . . ?
O2 C4 C5 F5 158.6(3) . . . . ?
O2 C4 C5 F6 38.2(4) . . . . ?
O2 C4 C5 F4 -80.6(3) . . . . ?
O4 C9 C8 C7 -0.4(5) . . . . ?
O4 C9 C10 F11 -50.4(4) . . . . ?
O4 C9 C10 F10 -172.2(3) . . . . ?
O4 C9 C10 F12 66.5(4) . . . . ?
O3 C7 C8 C9 -1.8(5) . . . . ?
O3 C7 C6 F7 61.5(3) . . . . ?
O3 C7 C6 F9 -177.4(3) . . . . ?
O3 C7 C6 F8 -56.9(3) . . . . ?
O1 C2 C3 C4 -7.3(6) . . . . ?
O1 C2 C1 F3 151.8(3) . . . . ?
O1 C2 C1 F2 -87.4(3) . . . . ?
O1 C2 C1 F1 30.2(4) . . . . ?
O6 N3 C17 N2 178.4(2) . . . . ?
O6 N3 C17 C47 -1.6(5) . . . . ?
O6 N3 C16 C13 -167.1(2) . . . . ?
O6 N3 C16 C14 73.6(3) . . . . ?
O6 N3 C16 C15 -45.7(3) . . . . ?
O7 N4 C24 N5 177.5(3) . . . . ?
O7 N4 C24 C49 -5.6(5) . . . . ?
O7 N4 C20 C23 178.9(3) . . . . ?
O7 N4 C20 C18 -67.4(4) . . . . ?
O7 N4 C20 C19 48.1(7) . . . . ?
O7 N4 C20 C19A 74.4(8) . . . . ?
O7 N4 C20 C18A -46.1(11) . . . . ?
O5 N2 C17 N3 177.2(2) . . . . ?
O5 N2 C17 C47 -2.9(4) . . . . ?
O5 N2 C13 C16 -164.9(2) . . . . ?
O5 N2 C13 C11 -43.5(4) . . . . ?
O5 N2 C13 C12 76.1(3) . . . . ?
O11 C31 C32 C33 -3.7(7) . . . . ?
O11 C31 C30 F19A -57.8(10) . . . . ?
O11 C31 C30 F21A 175.8(10) . . . . ?
O11 C31 C30 F20A 62.2(8) . . . . ?
O11 C31 C30 F19B -5.9(10) . . . . ?
O11 C31 C30 F20B 121.2(9) . . . . ?
O11 C31 C30 F21B -128.5(7) . . . . ?
O13 C36 C37 C38 -1.3(6) . . . . ?
O13 C36 C35 F25 -175.5(3) . . . . ?
O13 C36 C35 F26A 66.6(4) . . . . ?
O13 C36 C35 F27A -47.0(7) . . . . ?
O13 C36 C35 F27B -77.1(10) . . . . ?
O13 C36 C35 F26B 39(3) . . . . ?
N1 C40 C41 C42 0.0(5) . . . . ?
O14 C38 C37 C36 5.8(6) . . . . ?
O14 C38 C39 F28 174.7(4) . . . . ?
O14 C38 C39 F29 -65.0(5) . . . . ?
O14 C38 C39 F30 53.2(5) . . . . ?
O9 C26 C27 C28 2.5(6) . . . . ?
O9 C26 C25 F14 174.6(3) . . . . ?
O9 C26 C25 F13 56.8(4) . . . . ?
O9 C26 C25 F15 -63.6(5) . . . . ?
O10 C28 C29 F16A -161.7(6) . . . . ?
O10 C28 C29 F18A -40.0(8) . . . . ?
O10 C28 C29 F17A 79.9(6) . . . . ?
O10 C28 C29 F18B 19.2(14) . . . . ?
O10 C28 C29 F16B -84.8(10) . . . . ?
O10 C28 C29 F17B 158.4(15) . . . . ?
O12 C33 C34 F23 -77.1(4) . . . . ?
O12 C33 C34 F24 164.1(4) . . . . ?
O12 C33 C34 F22 42.0(5) . . . . ?
N3 C16 C13 N2 -21.0(3) . . . . ?
N3 C16 C13 C11 -138.2(3) . . . . ?
N3 C16 C13 C12 92.6(3) . . . . ?
O8 N5 C24 N4 -178.4(3) . . . . ?
O8 N5 C24 C49 4.8(6) . . . . ?
O8 N5 C23 C20 175.1(3) . . . . ?
O8 N5 C23 C22 -63.6(5) . . . . ?
O8 N5 C23 C21 54.1(4) . . . . ?
N5 C23 C20 N4 6.0(3) . . . . ?
N5 C23 C20 C18 -101.0(4) . . . . ?
N5 C23 C20 C19 131.6(6) . . . . ?
N5 C23 C20 C19A 108.7(7) . . . . ?
N5 C23 C20 C18A -125.0(11) . . . . ?
C43 C42 C45 C50 31.7(4) . . . . ?
C43 C42 C45 C46 -147.2(3) . . . . ?
C43 C42 C41 C40 1.0(4) . . . . ?
C50 C45 C46 C47 2.7(4) . . . . ?
C50 C49 C48 C47 5.6(4) . . . . ?
C50 C49 C24 N4 -151.5(3) . . . . ?
C50 C49 C24 N5 24.8(5) . . . . ?
C42 C43 C44 N1 -0.4(5) . . . . ?
C42 C45 C46 C47 -178.5(3) . . . . ?
C45 C50 C49 C48 -2.5(5) . . . . ?
C45 C50 C49 C24 173.7(3) . . . . ?
C45 C42 C41 C40 -177.7(3) . . . . ?
C46 C47 C48 C49 -4.5(4) . . . . ?
C46 C47 C17 N3 157.0(3) . . . . ?
C46 C47 C17 N2 -22.9(4) . . . . ?
C49 C50 C45 C42 179.6(3) . . . . ?
C49 C50 C45 C46 -1.6(5) . . . . ?
C2 C3 C4 O2 -3.8(6) . . . . ?
C2 C3 C4 C5 -179.9(3) . . . . ?
C48 C47 C46 C45 0.3(4) . . . . ?
C48 C47 C17 N3 -19.6(4) . . . . ?
C48 C47 C17 N2 160.5(3) . . . . ?
C48 C49 C24 N4 24.7(5) . . . . ?
C48 C49 C24 N5 -158.9(3) . . . . ?
C44 N1 C40 C41 -1.3(4) . . . . ?
C44 C43 C42 C45 177.8(3) . . . . ?
C44 C43 C42 C41 -0.9(4) . . . . ?
C17 N3 C16 C13 20.7(3) . . . . ?
C17 N3 C16 C14 -98.6(3) . . . . ?
C17 N3 C16 C15 142.1(3) . . . . ?
C17 N2 C13 C16 18.0(3) . . . . ?
C17 N2 C13 C11 139.5(3) . . . . ?
C17 N2 C13 C12 -101.0(3) . . . . ?
C17 C47 C46 C45 -176.3(3) . . . . ?
C17 C47 C48 C49 172.2(3) . . . . ?
C40 N1 C44 C43 1.5(4) . . . . ?
C3 C2 C1 F3 -30.2(4) . . . . ?
C3 C2 C1 F2 90.6(3) . . . . ?
C3 C2 C1 F1 -151.8(3) . . . . ?
C3 C4 C5 F5 -24.6(5) . . . . ?
C3 C4 C5 F6 -144.9(3) . . . . ?
C3 C4 C5 F4 96.2(4) . . . . ?
C16 N3 C17 N2 -10.2(3) . . . . ?
C16 N3 C17 C47 169.9(3) . . . . ?
C24 N4 C20 C23 -5.7(4) . . . . ?
C24 N4 C20 C18 108.0(4) . . . . ?
C24 N4 C20 C19 -136.5(6) . . . . ?
C24 N4 C20 C19A -110.2(7) . . . . ?
C24 N4 C20 C18A 129.2(11) . . . . ?
C24 N5 C23 C20 -5.4(4) . . . . ?
C24 N5 C23 C22 116.0(4) . . . . ?
C24 N5 C23 C21 -126.4(3) . . . . ?
C24 C49 C48 C47 -170.7(3) . . . . ?
C8 C9 C10 F11 128.8(3) . . . . ?
C8 C9 C10 F10 7.0(5) . . . . ?
C8 C9 C10 F12 -114.3(3) . . . . ?
C8 C7 C6 F7 -117.7(3) . . . . ?
C8 C7 C6 F9 3.4(4) . . . . ?
C8 C7 C6 F8 124.0(3) . . . . ?
C13 N2 C17 N3 -5.9(3) . . . . ?
C13 N2 C17 C47 174.0(3) . . . . ?
C23 N5 C24 N4 2.1(4) . . . . ?
C23 N5 C24 C49 -174.7(3) . . . . ?
C41 C42 C45 C50 -149.7(3) . . . . ?
C41 C42 C45 C46 31.5(4) . . . . ?
C20 N4 C24 N5 2.6(4) . . . . ?
C20 N4 C24 C49 179.4(3) . . . . ?
C1 C2 C3 C4 175.1(3) . . . . ?
C14 C16 C13 N2 91.8(3) . . . . ?
C14 C16 C13 C11 -25.3(4) . . . . ?
C14 C16 C13 C12 -154.6(3) . . . . ?
C6 C7 C8 C9 177.2(3) . . . . ?
C15 C16 C13 N2 -137.9(3) . . . . ?
C15 C16 C13 C11 105.0(3) . . . . ?
C15 C16 C13 C12 -24.2(4) . . . . ?
C26 C27 C28 O10 -1.4(7) . . . . ?
C26 C27 C28 C29 176.4(4) . . . . ?
C27 C26 C25 F14 -6.2(5) . . . . ?
C27 C26 C25 F13 -124.0(4) . . . . ?
C27 C26 C25 F15 115.6(4) . . . . ?
C27 C28 C29 F16A 20.3(8) . . . . ?
C27 C28 C29 F18A 142.0(6) . . . . ?
C27 C28 C29 F17A -98.2(6) . . . . ?
C27 C28 C29 F18B -158.8(13) . . . . ?
C27 C28 C29 F16B 97.2(10) . . . . ?
C27 C28 C29 F17B -19.6(17) . . . . ?
C10 C9 C8 C7 -179.5(3) . . . . ?
C31 C32 C33 O12 3.4(7) . . . . ?
C31 C32 C33 C34 -173.8(4) . . . . ?
C32 C31 C30 F19A 122.9(9) . . . . ?
C32 C31 C30 F21A -3.5(12) . . . . ?
C32 C31 C30 F20A -117.2(8) . . . . ?
C32 C31 C30 F19B 174.8(8) . . . . ?
C32 C31 C30 F20B -58.2(10) . . . . ?
C32 C31 C30 F21B 52.1(8) . . . . ?
C32 C33 C34 F23 100.5(4) . . . . ?
C32 C33 C34 F24 -18.3(6) . . . . ?
C32 C33 C34 F22 -140.4(4) . . . . ?
C37 C36 C35 F25 7.0(6) . . . . ?
C37 C36 C35 F26A -110.8(4) . . . . ?
C37 C36 C35 F27A 135.6(6) . . . . ?
C37 C36 C35 F27B 105.5(10) . . . . ?
C37 C36 C35 F26B -138(3) . . . . ?
C37 C38 C39 F28 -7.1(6) . . . . ?
C37 C38 C39 F29 113.2(4) . . . . ?
C37 C38 C39 F30 -128.6(4) . . . . ?
C22 C23 C20 N4 -108.4(4) . . . . ?
C22 C23 C20 C18 144.6(4) . . . . ?
C22 C23 C20 C19 17.2(7) . . . . ?
C22 C23 C20 C19A -5.7(7) . . . . ?
C22 C23 C20 C18A 120.6(11) . . . . ?
C25 C26 C27 C28 -176.6(4) . . . . ?
C39 C38 C37 C36 -172.1(4) . . . . ?
C21 C23 C20 N4 121.8(3) . . . . ?
C21 C23 C20 C18 14.8(5) . . . . ?
C21 C23 C20 C19 -112.6(6) . . . . ?
C21 C23 C20 C19A -135.5(7) . . . . ?
C21 C23 C20 C18A -9.2(12) . . . . ?
C30 C31 C32 C33 175.5(5) . . . . ?
C35 C36 C37 C38 175.7(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 86 electrons were 
found in a volume of 500Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
1[CHCl3] per Asymmetric Unit 
which account for 116 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.184 0.681 0.236 217.4 42.7 '1 CHCl3'
2 -0.184 0.319 0.764 217.4 43.6 '1 CHCl3'
3 0.346 0.528 0.571 12.3 0.0 ?
4 0.500 0.500 0.000 41.9 0.0 ?
5 0.654 0.472 0.429 12.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.606
_oxdiff_exptl_absorpt_empirical_full_min 0.643

####################################################################### 
# 
# 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_HoCu
_database_code_depnum_ccdc_archive 'CCDC 2247572'
loop_
_audit_author_name
_audit_author_address
'CY Jin'
;Nankai University
China
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H36 Cu F30 Ho N5 O14, 1[CHCl3;]'
_chemical_formula_sum            'C51 H37 Cl3 Cu F30 Ho N5 O14'
_chemical_formula_weight         1848.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3457(3)
_cell_length_b                   12.5536(4)
_cell_length_c                   23.3498(8)
_cell_angle_alpha                78.907(3)
_cell_angle_beta                 81.807(3)
_cell_angle_gamma                75.538(3)
_cell_volume                     3421.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18129
_cell_measurement_temperature    113.00
_cell_measurement_theta_max      32.5650
_cell_measurement_theta_min      1.6940
_shelx_estimated_absorpt_T_max   0.725
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
R(int) was 0.13206 before and 0.05115 after correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1814
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41759
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.698
_diffrn_ambient_temperature      113.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00   10.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00   10.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00   10.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0099994000
_diffrn_orient_matrix_UB_12      -0.0517765000
_diffrn_orient_matrix_UB_13      0.0192513000
_diffrn_orient_matrix_UB_21      0.0114419000
_diffrn_orient_matrix_UB_22      -0.0285834000
_diffrn_orient_matrix_UB_23      -0.0243810000
_diffrn_orient_matrix_UB_31      0.0576603000
_diffrn_orient_matrix_UB_32      0.0006508000
_diffrn_orient_matrix_UB_33      -0.0016998000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12730
_reflns_number_total             16457
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         16457
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+1.0479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          
;      
 'disordered lattice solvent molecules were removed during structural refinement'
The following limitations are used to constrain the disorder of some atoms derived from hexafluoroacetylacetone co-ligands.
ISOR 0.005 0.005 C19 C18
SIMU 0.01 0.02 2.3 F24A F22A F23A F23B F22B F24B F28A F30A F29A F28B F30B F29B
SIMU 0.01 0.02 2.5 F24A F22A F23A F23B F24B F22B F28A F30A F29A F28B F30B F29B
ISOR 0.01 0.01 F24A F30A F23B
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
F24A \\sim F22A \\sim F23A \\sim F23B \\sim F22B \\sim F24B \\sim F28A \\sim
F30A \\sim F29A \\sim F28B \\sim F30B \\sim F29B: within 2.3A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2.3A
F24A \\sim F22A \\sim F23A \\sim F23B \\sim F24B \\sim F22B \\sim F28A \\sim
F30A \\sim F29A \\sim F28B \\sim F30B \\sim F29B: within 2.5A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2.5A
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(F24A) \\sim Ueq, Uanis(F30A) \\sim Ueq, Uanis(F23B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
2. Others
 Sof(F23B)=Sof(F22B)=Sof(F24B)=Sof(F28B)=Sof(F30B)=Sof(F29B)=1-FVAR(1)
 Sof(F28A)=Sof(F30A)=Sof(F29A)=Sof(F24A)=Sof(F22A)=Sof(F23A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C46(H46), C40(H40), C48(H48), C50(H50), C41(H41), C3(H3), C44(H44),
 C8(H8), C37(H37), C27(H27), C32(H32)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C18(H18A,
 H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.24968(2) 0.75651(2) 0.84432(2) 0.02047(6) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 1.000000 0.500000 0.01913(13) Uani 1 2 d S . P . .
Cu1 Cu 1.000000 0.500000 0.500000 0.01569(13) Uani 1 2 d S . P . .
F11 F 0.7086(2) 0.7816(2) 0.64833(10) 0.0391(6) Uani 1 1 d . . . . .
O1 O 0.9331(2) 0.5394(2) 0.42423(10) 0.0202(5) Uani 1 1 d . . . . .
O3 O 0.5046(2) 1.1347(2) 0.52809(10) 0.0223(6) Uani 1 1 d . . . . .
F10 F 0.8192(2) 0.8924(2) 0.63986(11) 0.0419(6) Uani 1 1 d . . . . .
O2 O 0.9713(2) 0.3253(2) 0.50680(11) 0.0219(5) Uani 1 1 d . . . . .
O4 O 0.6127(2) 0.9092(2) 0.54914(11) 0.0221(5) Uani 1 1 d . . . . .
O5 O 0.3541(2) 0.9373(2) 0.57155(10) 0.0234(6) Uani 1 1 d . . . . .
F12 F 0.8262(2) 0.7955(2) 0.57200(11) 0.0442(7) Uani 1 1 d . . . . .
O6 O 0.1711(2) 0.8423(2) 0.75420(10) 0.0210(5) Uani 1 1 d . . . . .
F3 F 0.8755(2) 0.4626(2) 0.29961(10) 0.0453(7) Uani 1 1 d . . . . .
O7 O 0.2187(2) 0.5960(2) 0.82058(11) 0.0231(6) Uani 1 1 d . . . . .
F4 F 0.8106(2) 0.1796(2) 0.45885(13) 0.0544(8) Uani 1 1 d . . . . .
F6 F 0.8804(3) 0.1533(2) 0.54056(11) 0.0542(8) Uani 1 1 d . . . . .
O9 O 0.3806(2) 0.8444(2) 0.78303(11) 0.0252(6) Uani 1 1 d . . . . .
F5 F 0.9858(2) 0.1095(2) 0.46490(14) 0.0557(8) Uani 1 1 d . . . . .
O12 O 0.0548(2) 0.7594(2) 0.85484(11) 0.0272(6) Uani 1 1 d . . . . .
F26 F 0.1570(2) 0.6555(2) 1.09011(10) 0.0529(8) Uani 1 1 d . . . . .
O11 O 0.1545(2) 0.9232(2) 0.87304(11) 0.0294(6) Uani 1 1 d . . . . .
O13 O 0.2094(2) 0.6751(2) 0.93852(11) 0.0310(7) Uani 1 1 d . . . . .
N1 N 0.8453(2) 0.5340(2) 0.54443(12) 0.0178(6) Uani 1 1 d . . . . .
F20 F 0.0316(3) 1.1526(2) 0.86943(13) 0.0579(8) Uani 1 1 d . . . . .
O10 O 0.4215(2) 0.6220(2) 0.83952(12) 0.0309(6) Uani 1 1 d . . . . .
F2 F 0.9325(3) 0.6042(3) 0.31166(12) 0.0747(11) Uani 1 1 d . . . . .
F7 F 0.4655(3) 1.3081(2) 0.58660(15) 0.0616(9) Uani 1 1 d . . . . .
F19 F -0.0507(3) 1.0953(2) 0.95320(14) 0.0642(9) Uani 1 1 d . . . . .
F9 F 0.6351(3) 1.2669(3) 0.60651(16) 0.0739(10) Uani 1 1 d . . . . .
F15 F 0.6453(2) 0.9043(2) 0.74891(14) 0.0554(8) Uani 1 1 d . . . . .
O14 O 0.3632(2) 0.8042(3) 0.90371(11) 0.0328(7) Uani 1 1 d . . . . .
F8 F 0.5948(3) 1.3223(2) 0.51814(14) 0.0654(9) Uani 1 1 d . . . . .
N3 N 0.2017(2) 0.8971(2) 0.70419(12) 0.0169(6) Uani 1 1 d . . . . .
F25 F 0.0444(3) 0.6617(3) 1.02809(13) 0.0789(11) Uani 1 1 d . . . . .
N4 N 0.2732(3) 0.4974(2) 0.81081(13) 0.0221(7) Uani 1 1 d . . . . .
F16 F 0.7131(2) 0.5318(3) 0.83123(18) 0.0862(12) Uani 1 1 d . . . . .
N2 N 0.2890(2) 0.9446(2) 0.61893(12) 0.0175(6) Uani 1 1 d . . . . .
F14 F 0.5136(2) 0.9415(3) 0.69125(14) 0.0666(10) Uani 1 1 d . . . . .
F27 F 0.1869(3) 0.5235(2) 1.04052(13) 0.0761(11) Uani 1 1 d . . . . .
F21 F 0.1285(3) 1.0766(3) 0.94251(14) 0.0640(9) Uani 1 1 d . . . . .
F1 F 0.7628(3) 0.5931(3) 0.34081(14) 0.0678(9) Uani 1 1 d . . . . .
O8 O 0.4469(3) 0.3077(2) 0.73258(14) 0.0484(9) Uani 1 1 d . . . . .
N5 N 0.3796(3) 0.3605(3) 0.76938(14) 0.0305(8) Uani 1 1 d . . . . .
F17 F 0.5991(3) 0.4483(3) 0.80761(19) 0.0866(12) Uani 1 1 d . . . . .
F18 F 0.5914(3) 0.4747(3) 0.89513(16) 0.0883(13) Uani 1 1 d . . . . .
C42 C 0.6341(3) 0.5824(3) 0.60861(15) 0.0192(7) Uani 1 1 d . . . . .
C4 C 0.9246(3) 0.3025(3) 0.46946(16) 0.0217(8) Uani 1 1 d . . . . .
C43 C 0.7224(3) 0.4999(3) 0.63132(16) 0.0244(8) Uani 1 1 d . . . . .
H43 H 0.711866 0.458188 0.669363 0.029 Uiso 1 1 calc R U . . .
C2 C 0.9041(3) 0.4750(3) 0.39724(16) 0.0229(8) Uani 1 1 d . . . . .
C47 C 0.3518(3) 0.7451(3) 0.66734(14) 0.0162(7) Uani 1 1 d . . . . .
C45 C 0.5226(3) 0.6110(3) 0.64291(15) 0.0205(8) Uani 1 1 d . . . . .
C49 C 0.3806(3) 0.5545(3) 0.71660(15) 0.0204(8) Uani 1 1 d . . . . .
C7 C 0.5773(3) 1.1410(3) 0.55905(16) 0.0244(8) Uani 1 1 d . . . . .
C24 C 0.3437(3) 0.4727(3) 0.76426(16) 0.0221(8) Uani 1 1 d . . . . .
C46 C 0.4577(3) 0.7195(3) 0.63559(15) 0.0186(7) Uani 1 1 d . . . . .
H46 H 0.485085 0.776484 0.608978 0.022 Uiso 1 1 calc R U . . .
C16 C 0.1333(3) 1.0112(3) 0.68345(16) 0.0209(8) Uani 1 1 d . . . . .
C40 C 0.7601(3) 0.6117(3) 0.52197(16) 0.0220(8) Uani 1 1 d . . . . .
H40 H 0.772661 0.650664 0.483404 0.026 Uiso 1 1 calc R U . . .
C17 C 0.2831(3) 0.8586(3) 0.66360(14) 0.0168(7) Uani 1 1 d . . . . .
C48 C 0.3122(3) 0.6605(3) 0.70597(15) 0.0183(7) Uani 1 1 d . . . . .
H48 H 0.238094 0.675735 0.725075 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6688(3) 0.9461(3) 0.57831(16) 0.0233(8) Uani 1 1 d . . . . .
C13 C 0.2147(3) 1.0527(3) 0.63159(15) 0.0219(8) Uani 1 1 d . . . . .
C50 C 0.4856(3) 0.5278(3) 0.68423(15) 0.0227(8) Uani 1 1 d . . . . .
H50 H 0.530977 0.454159 0.690276 0.027 Uiso 1 1 calc R U . . .
F13 F 0.4863(3) 1.0132(3) 0.76896(19) 0.0895(14) Uani 1 1 d . . . . .
C41 C 0.6550(3) 0.6384(3) 0.55175(15) 0.0213(8) Uani 1 1 d . . . . .
H41 H 0.596979 0.694363 0.533820 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8946(3) 0.3666(3) 0.41497(17) 0.0285(9) Uani 1 1 d . . . . .
H3 H 0.866190 0.332731 0.389084 0.034 Uiso 1 1 calc R U . . .
C44 C 0.8253(3) 0.4787(3) 0.59865(16) 0.0233(8) Uani 1 1 d . . . . .
H44 H 0.884636 0.422386 0.615192 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6586(3) 1.0558(3) 0.58496(17) 0.0274(9) Uani 1 1 d . . . . .
H8 H 0.708320 1.072461 0.607703 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3322(4) 0.2997(3) 0.82536(17) 0.0299(9) Uani 1 1 d . . . . .
C10 C 0.7572(3) 0.8535(4) 0.61032(18) 0.0297(9) Uani 1 1 d . . . . .
C14 C 0.0264(3) 0.9929(4) 0.66539(19) 0.0330(10) Uani 1 1 d . . . . .
H14A H 0.045980 0.946432 0.634490 0.050 Uiso 1 1 calc R U . . .
H14B H -0.021676 1.064997 0.650662 0.050 Uiso 1 1 calc R U . . .
H14C H -0.013923 0.955359 0.699399 0.050 Uiso 1 1 calc R U . . .
C5 C 0.8987(4) 0.1849(3) 0.48312(18) 0.0308(9) Uani 1 1 d . . . . .
C15 C 0.1047(4) 1.0769(3) 0.73360(17) 0.0345(10) Uani 1 1 d . . . . .
H15A H 0.050735 1.046200 0.762994 0.052 Uiso 1 1 calc R U . . .
H15B H 0.071671 1.155148 0.718760 0.052 Uiso 1 1 calc R U . . .
H15C H 0.173273 1.071997 0.751541 0.052 Uiso 1 1 calc R U . . .
C36 C 0.2217(4) 0.6915(3) 0.98813(17) 0.0313(9) Uani 1 1 d . . . . .
F28A F 0.3932(10) 0.9110(10) 1.0236(6) 0.093(3) Uani 0.555(7) 1 d . U P A 1
C11 C 0.1598(4) 1.1154(4) 0.57707(18) 0.0362(10) Uani 1 1 d . . . . .
H11A H 0.217575 1.135219 0.546318 0.054 Uiso 1 1 calc R U . . .
H11B H 0.106263 1.183451 0.586253 0.054 Uiso 1 1 calc R U . . .
H11C H 0.119984 1.068107 0.563347 0.054 Uiso 1 1 calc R U . . .
C33 C -0.0279(4) 0.8155(4) 0.8801(2) 0.0363(10) Uani 1 1 d . . . . .
C31 C 0.0561(4) 0.9593(4) 0.89601(18) 0.0356(10) Uani 1 1 d . . . . .
C26 C 0.4861(3) 0.8239(3) 0.78061(16) 0.0268(9) Uani 1 1 d . . . . .
C20 C 0.2489(4) 0.3978(3) 0.85260(18) 0.0391(12) Uani 1 1 d . . . . .
C12 C 0.2900(4) 1.1185(3) 0.6492(2) 0.0357(10) Uani 1 1 d . . . . .
H12A H 0.323392 1.077752 0.685035 0.054 Uiso 1 1 calc R U . . .
H12B H 0.245047 1.191832 0.656256 0.054 Uiso 1 1 calc R U . . .
H12C H 0.349848 1.127968 0.617549 0.054 Uiso 1 1 calc R U . . .
C37 C 0.2880(4) 0.7546(4) 1.00128(18) 0.0394(11) Uani 1 1 d . . . . .
H37 H 0.287707 0.763520 1.040795 0.047 Uiso 1 1 calc R U . . .
C28 C 0.5214(4) 0.6314(4) 0.82649(19) 0.0332(10) Uani 1 1 d . . . . .
C27 C 0.5597(4) 0.7256(4) 0.80025(19) 0.0353(10) Uani 1 1 d . . . . .
H27 H 0.638047 0.722471 0.795684 0.042 Uiso 1 1 calc R U . . .
C38 C 0.3561(4) 0.8058(4) 0.95708(18) 0.0362(10) Uani 1 1 d . . . . .
C1 C 0.8698(4) 0.5329(4) 0.33650(19) 0.0383(11) Uani 1 1 d . . . . .
C32 C -0.0347(4) 0.9122(4) 0.9030(2) 0.0472(13) Uani 1 1 d . . . . .
H32 H -0.102970 0.945629 0.923600 0.057 Uiso 1 1 calc R U . . .
C35 C 0.1528(4) 0.6317(4) 1.03751(19) 0.0415(11) Uani 1 1 d . . . . .
F30A F 0.4656(9) 0.9424(10) 0.9326(4) 0.088(3) Uani 0.555(7) 1 d . U P A 1
C6 C 0.5691(4) 1.2606(4) 0.5683(2) 0.0381(11) Uani 1 1 d . . . . .
C21 C 0.4317(5) 0.2392(6) 0.8591(2) 0.0724(19) Uani 1 1 d . . . . .
H21A H 0.486424 0.191213 0.834777 0.109 Uiso 1 1 calc R U . . .
H21B H 0.406211 0.193383 0.894964 0.109 Uiso 1 1 calc R U . . .
H21C H 0.467091 0.293678 0.869486 0.109 Uiso 1 1 calc R U . . .
C30 C 0.0416(4) 1.0713(4) 0.9164(2) 0.0457(13) Uani 1 1 d . . . . .
C22 C 0.2770(5) 0.2165(5) 0.8094(3) 0.0622(17) Uani 1 1 d . . . . .
H22A H 0.211074 0.256272 0.788789 0.093 Uiso 1 1 calc R U . . .
H22B H 0.253617 0.169196 0.845182 0.093 Uiso 1 1 calc R U . . .
H22C H 0.330527 0.170086 0.783901 0.093 Uiso 1 1 calc R U . . .
C29 C 0.6079(4) 0.5210(5) 0.8407(3) 0.0535(14) Uani 1 1 d . . . . .
C39 C 0.4321(6) 0.8695(6) 0.9745(2) 0.0633(17) Uani 1 1 d . . . . .
C34 C -0.1360(5) 0.7735(5) 0.8852(4) 0.0669(19) Uani 1 1 d . . . . .
F29A F 0.5359(9) 0.7951(10) 0.9847(5) 0.101(3) Uani 0.555(7) 1 d . U P A 1
C19 C 0.1227(4) 0.4026(4) 0.8487(3) 0.0648(16) Uani 1 1 d . U . . .
H19A H 0.076567 0.474026 0.858008 0.097 Uiso 1 1 calc R U . . .
H19B H 0.099754 0.341453 0.876796 0.097 Uiso 1 1 calc R U . . .
H19C H 0.112395 0.395198 0.808935 0.097 Uiso 1 1 calc R U . . .
C25 C 0.5337(4) 0.9221(4) 0.7482(2) 0.0453(12) Uani 1 1 d . . . . .
F24A F -0.1269(6) 0.6813(8) 0.8682(5) 0.088(2) Uani 0.555(7) 1 d . U P A 1
F22A F -0.2143(9) 0.8448(10) 0.8587(6) 0.117(3) Uani 0.555(7) 1 d . U P A 1
C18 C 0.2681(6) 0.4090(5) 0.9127(2) 0.0815(19) Uani 1 1 d . U . . .
H18A H 0.343878 0.420585 0.912094 0.122 Uiso 1 1 calc R U . . .
H18B H 0.260378 0.340907 0.940036 0.122 Uiso 1 1 calc R U . . .
H18C H 0.212514 0.472874 0.925434 0.122 Uiso 1 1 calc R U . . .
F23A F -0.1831(8) 0.7639(11) 0.9426(4) 0.107(3) Uani 0.555(7) 1 d . U P A 1
F23B F -0.1192(9) 0.6722(10) 0.9125(7) 0.103(3) Uani 0.445(7) 1 d . U P A 2
F22B F -0.2245(9) 0.8371(12) 0.9078(8) 0.102(3) Uani 0.445(7) 1 d . U P A 2
F24B F -0.1612(9) 0.7801(13) 0.8278(6) 0.108(3) Uani 0.445(7) 1 d . U P A 2
F28B F 0.4342(14) 0.8651(13) 1.0296(7) 0.091(4) Uani 0.445(7) 1 d . U P A 2
F30B F 0.3982(11) 0.9799(10) 0.9492(6) 0.093(3) Uani 0.445(7) 1 d . U P A 2
F29B F 0.5328(12) 0.8395(14) 0.9547(7) 0.108(3) Uani 0.445(7) 1 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
Ho1 O6 2.391(2) . ?
Ho1 O7 2.322(2) . ?
Ho1 O9 2.346(2) . ?
Ho1 O12 2.375(3) . ?
Ho1 O11 2.301(3) . ?
Ho1 O13 2.282(2) . ?
Ho1 O10 2.362(3) . ?
Ho1 O14 2.354(3) . ?
Cu2 O3 1.944(2) 2_676 ?
Cu2 O3 1.944(2) . ?
Cu2 O4 1.926(2) 2_676 ?
Cu2 O4 1.926(2) . ?
Cu2 O5 2.450(2) . ?
Cu1 O1 1.983(2) . ?
Cu1 O1 1.983(2) 2_766 ?
Cu1 O2 2.280(2) . ?
Cu1 O2 2.280(2) 2_766 ?
Cu1 N1 2.026(3) . ?
Cu1 N1 2.026(3) 2_766 ?
F11 C10 1.331(5) . ?
O1 C2 1.259(4) . ?
O3 C7 1.256(4) . ?
F10 C10 1.330(5) . ?
O2 C4 1.223(4) . ?
O4 C9 1.254(4) . ?
O5 N2 1.275(3) . ?
F12 C10 1.334(5) . ?
O6 N3 1.294(3) . ?
F3 C1 1.330(5) . ?
O7 N4 1.298(4) . ?
F4 C5 1.317(5) . ?
F6 C5 1.327(5) . ?
O9 C26 1.258(4) . ?
F5 C5 1.322(5) . ?
O12 C33 1.232(5) . ?
F26 C35 1.329(5) . ?
O11 C31 1.266(5) . ?
O13 C36 1.250(5) . ?
N1 C40 1.334(4) . ?
N1 C44 1.344(4) . ?
F20 C30 1.343(6) . ?
O10 C28 1.256(5) . ?
F2 C1 1.324(5) . ?
F7 C6 1.317(5) . ?
F19 C30 1.333(5) . ?
F9 C6 1.315(5) . ?
F15 C25 1.341(5) . ?
O14 C38 1.240(5) . ?
F8 C6 1.319(5) . ?
N3 C16 1.498(4) . ?
N3 C17 1.343(4) . ?
F25 C35 1.335(6) . ?
N4 C24 1.326(4) . ?
N4 C20 1.496(4) . ?
F16 C29 1.322(6) . ?
N2 C17 1.358(4) . ?
N2 C13 1.492(4) . ?
F14 C25 1.353(6) . ?
F27 C35 1.308(6) . ?
F21 C30 1.329(6) . ?
F1 C1 1.349(6) . ?
O8 N5 1.268(4) . ?
N5 C24 1.354(5) . ?
N5 C23 1.501(5) . ?
F17 C29 1.336(7) . ?
F18 C29 1.303(6) . ?
C42 C43 1.390(5) . ?
C42 C45 1.489(5) . ?
C42 C41 1.399(5) . ?
C4 C3 1.413(5) . ?
C4 C5 1.553(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(5) . ?
C2 C3 1.373(5) . ?
C2 C1 1.530(5) . ?
C47 C46 1.402(5) . ?
C47 C17 1.458(5) . ?
C47 C48 1.395(5) . ?
C45 C46 1.389(5) . ?
C45 C50 1.399(5) . ?
C49 C24 1.466(5) . ?
C49 C48 1.385(5) . ?
C49 C50 1.401(5) . ?
C7 C8 1.380(5) . ?
C7 C6 1.534(6) . ?
C46 H46 0.9500 . ?
C16 C13 1.556(5) . ?
C16 C14 1.523(5) . ?
C16 C15 1.512(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(5) . ?
C48 H48 0.9500 . ?
C9 C8 1.388(5) . ?
C9 C10 1.538(5) . ?
C13 C11 1.514(5) . ?
C13 C12 1.529(5) . ?
C50 H50 0.9500 . ?
F13 C25 1.297(5) . ?
C41 H41 0.9500 . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C8 H8 0.9500 . ?
C23 C20 1.569(6) . ?
C23 C21 1.512(6) . ?
C23 C22 1.506(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C36 C37 1.372(6) . ?
C36 C35 1.524(6) . ?
F28A C39 1.327(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C33 C32 1.398(6) . ?
C33 C34 1.534(7) . ?
C31 C32 1.370(6) . ?
C31 C30 1.531(6) . ?
C26 C27 1.378(6) . ?
C26 C25 1.522(6) . ?
C20 C19 1.560(7) . ?
C20 C18 1.494(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.397(6) . ?
C28 C27 1.384(6) . ?
C28 C29 1.535(6) . ?
C27 H27 0.9500 . ?
C38 C39 1.516(7) . ?
C32 H32 0.9500 . ?
F30A C39 1.302(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C39 F29A 1.405(13) . ?
C39 F28B 1.279(16) . ?
C39 F30B 1.382(13) . ?
C39 F29B 1.253(15) . ?
C34 F24A 1.269(9) . ?
C34 F22A 1.282(12) . ?
C34 F23A 1.378(10) . ?
C34 F23B 1.288(12) . ?
C34 F22B 1.294(12) . ?
C34 F24B 1.401(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Ho1 O6 83.32(9) . . ?
O7 Ho1 O9 118.27(9) . . ?
O7 Ho1 O12 68.76(9) . . ?
O7 Ho1 O10 70.75(9) . . ?
O7 Ho1 O14 138.03(10) . . ?
O9 Ho1 O6 71.62(8) . . ?
O9 Ho1 O12 139.88(9) . . ?
O9 Ho1 O10 73.08(9) . . ?
O9 Ho1 O14 71.70(9) . . ?
O12 Ho1 O6 70.20(8) . . ?
O11 Ho1 O6 82.59(9) . . ?
O11 Ho1 O7 141.39(9) . . ?
O11 Ho1 O9 90.73(9) . . ?
O11 Ho1 O12 72.65(9) . . ?
O11 Ho1 O10 146.58(10) . . ?
O11 Ho1 O14 72.47(10) . . ?
O13 Ho1 O6 144.09(9) . . ?
O13 Ho1 O7 84.01(9) . . ?
O13 Ho1 O9 142.94(10) . . ?
O13 Ho1 O12 73.89(10) . . ?
O13 Ho1 O11 86.74(10) . . ?
O13 Ho1 O10 89.22(10) . . ?
O13 Ho1 O14 72.31(10) . . ?
O10 Ho1 O6 117.65(9) . . ?
O10 Ho1 O12 137.34(9) . . ?
O14 Ho1 O6 134.84(9) . . ?
O14 Ho1 O12 132.08(9) . . ?
O14 Ho1 O10 74.70(10) . . ?
O3 Cu2 O3 180.0 . 2_676 ?
O3 Cu2 O5 99.92(9) . . ?
O3 Cu2 O5 80.08(9) 2_676 . ?
O4 Cu2 O3 92.37(11) 2_676 2_676 ?
O4 Cu2 O3 92.38(11) . . ?
O4 Cu2 O3 87.62(11) . 2_676 ?
O4 Cu2 O3 87.62(11) 2_676 . ?
O4 Cu2 O4 180.0 2_676 . ?
O4 Cu2 O5 89.49(9) . . ?
O4 Cu2 O5 90.51(9) 2_676 . ?
O1 Cu1 O1 180.0 2_766 . ?
O1 Cu1 O2 87.88(9) . . ?
O1 Cu1 O2 87.88(9) 2_766 2_766 ?
O1 Cu1 O2 92.12(9) . 2_766 ?
O1 Cu1 O2 92.11(9) 2_766 . ?
O1 Cu1 N1 90.84(11) . . ?
O1 Cu1 N1 89.17(11) 2_766 . ?
O1 Cu1 N1 90.84(11) 2_766 2_766 ?
O1 Cu1 N1 89.16(11) . 2_766 ?
O2 Cu1 O2 179.999(18) . 2_766 ?
N1 Cu1 O2 85.13(10) . . ?
N1 Cu1 O2 94.87(10) 2_766 . ?
N1 Cu1 O2 85.13(10) 2_766 2_766 ?
N1 Cu1 O2 94.87(10) . 2_766 ?
N1 Cu1 N1 180.0 . 2_766 ?
C2 O1 Cu1 127.3(2) . . ?
C7 O3 Cu2 124.2(2) . . ?
C4 O2 Cu1 120.7(2) . . ?
C9 O4 Cu2 124.9(2) . . ?
N2 O5 Cu2 150.8(2) . . ?
N3 O6 Ho1 137.9(2) . . ?
N4 O7 Ho1 140.4(2) . . ?
C26 O9 Ho1 131.1(2) . . ?
C33 O12 Ho1 133.0(3) . . ?
C31 O11 Ho1 134.3(3) . . ?
C36 O13 Ho1 135.2(3) . . ?
C40 N1 Cu1 122.2(2) . . ?
C40 N1 C44 117.4(3) . . ?
C44 N1 Cu1 120.4(2) . . ?
C28 O10 Ho1 131.8(3) . . ?
C38 O14 Ho1 133.0(3) . . ?
O6 N3 C16 119.3(3) . . ?
O6 N3 C17 127.0(3) . . ?
C17 N3 C16 113.2(3) . . ?
O7 N4 C24 127.0(3) . . ?
O7 N4 C20 118.6(3) . . ?
C24 N4 C20 114.1(3) . . ?
O5 N2 C17 124.7(3) . . ?
O5 N2 C13 122.1(3) . . ?
C17 N2 C13 113.2(3) . . ?
O8 N5 C24 126.1(3) . . ?
O8 N5 C23 121.0(3) . . ?
C24 N5 C23 113.0(3) . . ?
C43 C42 C45 122.0(3) . . ?
C43 C42 C41 116.8(3) . . ?
C41 C42 C45 121.1(3) . . ?
O2 C4 C3 129.1(3) . . ?
O2 C4 C5 115.2(3) . . ?
C3 C4 C5 115.7(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
O1 C2 C3 130.3(4) . . ?
O1 C2 C1 112.0(3) . . ?
C3 C2 C1 117.7(4) . . ?
C46 C47 C17 122.3(3) . . ?
C48 C47 C46 119.3(3) . . ?
C48 C47 C17 118.3(3) . . ?
C46 C45 C42 120.7(3) . . ?
C46 C45 C50 120.3(3) . . ?
C50 C45 C42 119.0(3) . . ?
C48 C49 C24 118.7(3) . . ?
C48 C49 C50 120.4(3) . . ?
C50 C49 C24 120.7(3) . . ?
O3 C7 C8 128.3(4) . . ?
O3 C7 C6 112.9(4) . . ?
C8 C7 C6 118.8(4) . . ?
N4 C24 N5 109.0(3) . . ?
N4 C24 C49 125.1(3) . . ?
N5 C24 C49 125.8(3) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
N3 C16 C13 100.6(3) . . ?
N3 C16 C14 105.6(3) . . ?
N3 C16 C15 109.1(3) . . ?
C14 C16 C13 114.6(3) . . ?
C15 C16 C13 115.9(3) . . ?
C15 C16 C14 110.0(3) . . ?
N1 C40 H40 118.3 . . ?
N1 C40 C41 123.4(3) . . ?
C41 C40 H40 118.3 . . ?
N3 C17 N2 107.3(3) . . ?
N3 C17 C47 125.9(3) . . ?
N2 C17 C47 126.8(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 H48 119.9 . . ?
O4 C9 C8 128.2(4) . . ?
O4 C9 C10 112.7(3) . . ?
C8 C9 C10 119.1(4) . . ?
N2 C13 C16 100.8(3) . . ?
N2 C13 C11 109.5(3) . . ?
N2 C13 C12 106.7(3) . . ?
C11 C13 C16 115.2(3) . . ?
C11 C13 C12 110.5(3) . . ?
C12 C13 C16 113.3(3) . . ?
C45 C50 C49 119.1(3) . . ?
C45 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C42 C41 H41 120.3 . . ?
C40 C41 C42 119.5(3) . . ?
C40 C41 H41 120.3 . . ?
C4 C3 H3 118.1 . . ?
C2 C3 C4 123.8(4) . . ?
C2 C3 H3 118.1 . . ?
N1 C44 C43 122.9(3) . . ?
N1 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
N5 C23 C20 101.8(3) . . ?
N5 C23 C21 106.0(4) . . ?
N5 C23 C22 107.7(4) . . ?
C21 C23 C20 115.9(4) . . ?
C22 C23 C20 114.7(4) . . ?
C22 C23 C21 109.9(4) . . ?
F11 C10 F12 106.9(3) . . ?
F11 C10 C9 111.0(3) . . ?
F10 C10 F11 107.5(3) . . ?
F10 C10 F12 108.0(3) . . ?
F10 C10 C9 113.0(3) . . ?
F12 C10 C9 110.2(3) . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F4 C5 F6 108.0(3) . . ?
F4 C5 F5 108.0(4) . . ?
F4 C5 C4 113.2(3) . . ?
F6 C5 C4 110.6(3) . . ?
F5 C5 F6 106.0(4) . . ?
F5 C5 C4 110.8(3) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O13 C36 C37 127.5(4) . . ?
O13 C36 C35 113.0(4) . . ?
C37 C36 C35 119.5(4) . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O12 C33 C32 127.9(4) . . ?
O12 C33 C34 114.6(4) . . ?
C32 C33 C34 117.5(4) . . ?
O11 C31 C32 128.3(4) . . ?
O11 C31 C30 112.9(4) . . ?
C32 C31 C30 118.8(4) . . ?
O9 C26 C27 128.7(4) . . ?
O9 C26 C25 112.6(4) . . ?
C27 C26 C25 118.7(4) . . ?
N4 C20 C23 101.7(3) . . ?
N4 C20 C19 105.1(4) . . ?
C19 C20 C23 113.6(4) . . ?
C18 C20 N4 108.3(4) . . ?
C18 C20 C23 115.9(4) . . ?
C18 C20 C19 111.1(4) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
O10 C28 C27 128.2(4) . . ?
O10 C28 C29 113.1(4) . . ?
C27 C28 C29 118.6(4) . . ?
C26 C27 C28 121.2(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
O14 C38 C37 127.1(4) . . ?
O14 C38 C39 114.6(4) . . ?
C37 C38 C39 118.3(4) . . ?
F3 C1 F1 106.9(4) . . ?
F3 C1 C2 113.6(4) . . ?
F2 C1 F3 107.9(4) . . ?
F2 C1 F1 106.2(4) . . ?
F2 C1 C2 111.6(4) . . ?
F1 C1 C2 110.2(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
F26 C35 F25 105.7(4) . . ?
F26 C35 C36 114.0(4) . . ?
F25 C35 C36 110.0(4) . . ?
F27 C35 F26 107.6(4) . . ?
F27 C35 F25 108.8(4) . . ?
F27 C35 C36 110.6(4) . . ?
F7 C6 F8 106.1(4) . . ?
F7 C6 C7 111.0(4) . . ?
F9 C6 F7 107.5(4) . . ?
F9 C6 F8 108.2(4) . . ?
F9 C6 C7 113.5(4) . . ?
F8 C6 C7 110.1(4) . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F20 C30 C31 108.8(4) . . ?
F19 C30 F20 107.1(4) . . ?
F19 C30 C31 112.6(4) . . ?
F21 C30 F20 107.5(4) . . ?
F21 C30 F19 107.7(4) . . ?
F21 C30 C31 112.9(4) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F16 C29 F17 106.9(5) . . ?
F16 C29 C28 113.5(4) . . ?
F17 C29 C28 110.4(4) . . ?
F18 C29 F16 107.5(5) . . ?
F18 C29 F17 106.7(5) . . ?
F18 C29 C28 111.5(4) . . ?
F28A C39 C38 113.5(7) . . ?
F28A C39 F29A 106.9(8) . . ?
F30A C39 F28A 112.5(9) . . ?
F30A C39 C38 115.0(5) . . ?
F30A C39 F29A 99.7(8) . . ?
F29A C39 C38 108.0(7) . . ?
F28B C39 C38 116.4(9) . . ?
F28B C39 F30B 108.6(10) . . ?
F30B C39 C38 107.5(6) . . ?
F29B C39 C38 113.1(8) . . ?
F29B C39 F28B 105.4(10) . . ?
F29B C39 F30B 105.3(10) . . ?
F24A C34 C33 116.7(5) . . ?
F24A C34 F22A 107.1(10) . . ?
F24A C34 F23A 107.6(8) . . ?
F22A C34 C33 112.7(7) . . ?
F22A C34 F23A 101.9(8) . . ?
F23A C34 C33 109.6(6) . . ?
F23B C34 C33 109.3(7) . . ?
F23B C34 F22B 112.3(10) . . ?
F23B C34 F24B 111.1(10) . . ?
F22B C34 C33 114.5(7) . . ?
F22B C34 F24B 102.7(11) . . ?
F24B C34 C33 106.6(6) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F15 C25 F14 106.8(4) . . ?
F15 C25 C26 113.2(4) . . ?
F14 C25 C26 109.3(4) . . ?
F13 C25 F15 108.5(4) . . ?
F13 C25 F14 106.7(5) . . ?
F13 C25 C26 112.0(4) . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Ho1 O6 N3 C16 -123.1(3) . . . . ?
Ho1 O6 N3 C17 65.3(5) . . . . ?
Ho1 O7 N4 C24 -71.6(5) . . . . ?
Ho1 O7 N4 C20 114.5(4) . . . . ?
Ho1 O9 C26 C27 22.0(6) . . . . ?
Ho1 O9 C26 C25 -161.7(3) . . . . ?
Ho1 O12 C33 C32 12.7(7) . . . . ?
Ho1 O12 C33 C34 -168.8(4) . . . . ?
Ho1 O11 C31 C32 -11.7(7) . . . . ?
Ho1 O11 C31 C30 169.8(3) . . . . ?
Ho1 O13 C36 C37 -15.1(7) . . . . ?
Ho1 O13 C36 C35 165.1(3) . . . . ?
Ho1 O10 C28 C27 -13.2(7) . . . . ?
Ho1 O10 C28 C29 169.0(3) . . . . ?
Ho1 O14 C38 C37 15.7(8) . . . . ?
Ho1 O14 C38 C39 -165.3(4) . . . . ?
Cu2 O3 C7 C8 -8.1(5) . . . . ?
Cu2 O3 C7 C6 172.9(2) . . . . ?
Cu2 O4 C9 C8 4.4(5) . . . . ?
Cu2 O4 C9 C10 -176.6(2) . . . . ?
Cu2 O5 N2 C17 -125.8(4) . . . . ?
Cu2 O5 N2 C13 51.1(6) . . . . ?
Cu1 O1 C2 C3 10.4(6) . . . . ?
Cu1 O1 C2 C1 -172.7(3) . . . . ?
Cu1 O2 C4 C3 8.9(5) . . . . ?
Cu1 O2 C4 C5 -173.5(2) . . . . ?
Cu1 N1 C40 C41 -178.4(3) . . . . ?
Cu1 N1 C44 C43 178.7(3) . . . . ?
O1 C2 C3 C4 -4.2(7) . . . . ?
O1 C2 C1 F3 158.4(3) . . . . ?
O1 C2 C1 F2 36.2(5) . . . . ?
O1 C2 C1 F1 -81.6(4) . . . . ?
O3 C7 C8 C9 0.5(6) . . . . ?
O3 C7 C6 F7 50.6(5) . . . . ?
O3 C7 C6 F9 171.9(4) . . . . ?
O3 C7 C6 F8 -66.6(5) . . . . ?
O2 C4 C3 C2 -7.0(7) . . . . ?
O2 C4 C5 F4 151.9(4) . . . . ?
O2 C4 C5 F6 30.6(5) . . . . ?
O2 C4 C5 F5 -86.7(4) . . . . ?
O4 C9 C8 C7 1.7(6) . . . . ?
O4 C9 C10 F11 -61.2(4) . . . . ?
O4 C9 C10 F10 178.0(3) . . . . ?
O4 C9 C10 F12 57.1(4) . . . . ?
O5 N2 C17 N3 -177.0(3) . . . . ?
O5 N2 C17 C47 2.9(6) . . . . ?
O5 N2 C13 C16 165.1(3) . . . . ?
O5 N2 C13 C11 43.3(4) . . . . ?
O5 N2 C13 C12 -76.3(4) . . . . ?
O6 N3 C16 C13 167.4(3) . . . . ?
O6 N3 C16 C14 -73.2(4) . . . . ?
O6 N3 C16 C15 45.0(4) . . . . ?
O6 N3 C17 N2 -178.3(3) . . . . ?
O6 N3 C17 C47 1.8(6) . . . . ?
O7 N4 C24 N5 -177.5(3) . . . . ?
O7 N4 C24 C49 5.4(6) . . . . ?
O7 N4 C20 C23 -179.2(3) . . . . ?
O7 N4 C20 C19 62.2(5) . . . . ?
O7 N4 C20 C18 -56.6(5) . . . . ?
O9 C26 C27 C28 0.5(7) . . . . ?
O9 C26 C25 F15 175.6(4) . . . . ?
O9 C26 C25 F14 -65.5(5) . . . . ?
O9 C26 C25 F13 52.5(6) . . . . ?
O12 C33 C32 C31 3.5(8) . . . . ?
O12 C33 C34 F24A 6.4(11) . . . . ?
O12 C33 C34 F22A -118.3(10) . . . . ?
O12 C33 C34 F23A 129.0(8) . . . . ?
O12 C33 C34 F23B 57.9(11) . . . . ?
O12 C33 C34 F22B -175.1(11) . . . . ?
O12 C33 C34 F24B -62.3(9) . . . . ?
O11 C31 C32 C33 -4.4(8) . . . . ?
O11 C31 C30 F20 77.5(5) . . . . ?
O11 C31 C30 F19 -164.0(4) . . . . ?
O11 C31 C30 F21 -41.7(5) . . . . ?
O13 C36 C37 C38 -2.9(8) . . . . ?
O13 C36 C35 F26 -174.5(4) . . . . ?
O13 C36 C35 F25 -56.0(5) . . . . ?
O13 C36 C35 F27 64.1(5) . . . . ?
N1 C40 C41 C42 0.0(6) . . . . ?
O10 C28 C27 C26 -5.0(8) . . . . ?
O10 C28 C29 F16 -175.2(4) . . . . ?
O10 C28 C29 F17 64.9(6) . . . . ?
O10 C28 C29 F18 -53.6(6) . . . . ?
O14 C38 C39 F28A 153.0(8) . . . . ?
O14 C38 C39 F30A 21.5(11) . . . . ?
O14 C38 C39 F29A -88.8(7) . . . . ?
O14 C38 C39 F28B -174.3(10) . . . . ?
O14 C38 C39 F30B 63.8(9) . . . . ?
O14 C38 C39 F29B -52.0(12) . . . . ?
N3 C16 C13 N2 20.5(3) . . . . ?
N3 C16 C13 C11 138.2(3) . . . . ?
N3 C16 C13 C12 -93.1(3) . . . . ?
O8 N5 C24 N4 179.4(4) . . . . ?
O8 N5 C24 C49 -3.5(7) . . . . ?
O8 N5 C23 C20 -175.8(4) . . . . ?
O8 N5 C23 C21 62.7(5) . . . . ?
O8 N5 C23 C22 -54.8(5) . . . . ?
N5 C23 C20 N4 -6.0(4) . . . . ?
N5 C23 C20 C19 106.3(4) . . . . ?
N5 C23 C20 C18 -123.2(4) . . . . ?
C42 C43 C44 N1 -0.6(6) . . . . ?
C42 C45 C46 C47 178.8(3) . . . . ?
C42 C45 C50 C49 180.0(3) . . . . ?
C43 C42 C45 C46 147.6(4) . . . . ?
C43 C42 C45 C50 -30.2(5) . . . . ?
C43 C42 C41 C40 -1.4(5) . . . . ?
C45 C42 C43 C44 -178.0(3) . . . . ?
C45 C42 C41 C40 178.2(3) . . . . ?
C24 N4 C20 C23 6.1(5) . . . . ?
C24 N4 C20 C19 -112.6(4) . . . . ?
C24 N4 C20 C18 128.7(4) . . . . ?
C24 N5 C23 C20 4.9(5) . . . . ?
C24 N5 C23 C21 -116.6(4) . . . . ?
C24 N5 C23 C22 125.9(4) . . . . ?
C24 C49 C48 C47 170.2(3) . . . . ?
C24 C49 C50 C45 -174.0(3) . . . . ?
C46 C47 C17 N3 -157.1(3) . . . . ?
C46 C47 C17 N2 23.0(6) . . . . ?
C46 C47 C48 C49 5.5(5) . . . . ?
C46 C45 C50 C49 2.2(6) . . . . ?
C16 N3 C17 N2 9.7(4) . . . . ?
C16 N3 C17 C47 -170.2(3) . . . . ?
C40 N1 C44 C43 -0.8(5) . . . . ?
C17 N3 C16 C13 -19.9(4) . . . . ?
C17 N3 C16 C14 99.5(3) . . . . ?
C17 N3 C16 C15 -142.3(3) . . . . ?
C17 N2 C13 C16 -17.6(4) . . . . ?
C17 N2 C13 C11 -139.5(3) . . . . ?
C17 N2 C13 C12 100.9(3) . . . . ?
C17 C47 C46 C45 176.6(3) . . . . ?
C17 C47 C48 C49 -171.7(3) . . . . ?
C48 C47 C46 C45 -0.4(5) . . . . ?
C48 C47 C17 N3 20.0(5) . . . . ?
C48 C47 C17 N2 -159.9(3) . . . . ?
C48 C49 C24 N4 -24.9(6) . . . . ?
C48 C49 C24 N5 158.4(4) . . . . ?
C48 C49 C50 C45 2.9(6) . . . . ?
C13 N2 C17 N3 5.9(4) . . . . ?
C13 N2 C17 C47 -174.2(3) . . . . ?
C50 C45 C46 C47 -3.4(5) . . . . ?
C50 C49 C24 N4 152.0(4) . . . . ?
C50 C49 C24 N5 -24.7(6) . . . . ?
C50 C49 C48 C47 -6.7(5) . . . . ?
C41 C42 C43 C44 1.7(5) . . . . ?
C41 C42 C45 C46 -32.1(5) . . . . ?
C41 C42 C45 C50 150.2(4) . . . . ?
C3 C4 C5 F4 -30.2(5) . . . . ?
C3 C4 C5 F6 -151.5(4) . . . . ?
C3 C4 C5 F5 91.3(4) . . . . ?
C3 C2 C1 F3 -24.2(6) . . . . ?
C3 C2 C1 F2 -146.5(4) . . . . ?
C3 C2 C1 F1 95.7(4) . . . . ?
C44 N1 C40 C41 1.1(5) . . . . ?
C8 C7 C6 F7 -128.5(4) . . . . ?
C8 C7 C6 F9 -7.2(6) . . . . ?
C8 C7 C6 F8 114.3(4) . . . . ?
C8 C9 C10 F11 118.0(4) . . . . ?
C8 C9 C10 F10 -2.8(5) . . . . ?
C8 C9 C10 F12 -123.8(4) . . . . ?
C23 N5 C24 N4 -1.3(5) . . . . ?
C23 N5 C24 C49 175.8(4) . . . . ?
C10 C9 C8 C7 -177.3(3) . . . . ?
C14 C16 C13 N2 -92.2(3) . . . . ?
C14 C16 C13 C11 25.5(5) . . . . ?
C14 C16 C13 C12 154.2(3) . . . . ?
C5 C4 C3 C2 175.4(4) . . . . ?
C15 C16 C13 N2 138.0(3) . . . . ?
C15 C16 C13 C11 -104.3(4) . . . . ?
C15 C16 C13 C12 24.4(5) . . . . ?
C36 C37 C38 O14 2.0(8) . . . . ?
C36 C37 C38 C39 -176.9(5) . . . . ?
C20 N4 C24 N5 -3.3(5) . . . . ?
C20 N4 C24 C49 179.5(4) . . . . ?
C37 C36 C35 F26 5.6(6) . . . . ?
C37 C36 C35 F25 124.1(5) . . . . ?
C37 C36 C35 F27 -115.7(5) . . . . ?
C37 C38 C39 F28A -28.0(10) . . . . ?
C37 C38 C39 F30A -159.5(8) . . . . ?
C37 C38 C39 F29A 90.3(7) . . . . ?
C37 C38 C39 F28B 4.8(12) . . . . ?
C37 C38 C39 F30B -117.2(8) . . . . ?
C37 C38 C39 F29B 127.1(10) . . . . ?
C27 C26 C25 F15 -7.7(6) . . . . ?
C27 C26 C25 F14 111.2(5) . . . . ?
C27 C26 C25 F13 -130.8(5) . . . . ?
C27 C28 C29 F16 6.7(7) . . . . ?
C27 C28 C29 F17 -113.2(5) . . . . ?
C27 C28 C29 F18 128.4(5) . . . . ?
C1 C2 C3 C4 179.0(4) . . . . ?
C32 C33 C34 F24A -175.0(9) . . . . ?
C32 C33 C34 F22A 60.4(12) . . . . ?
C32 C33 C34 F23A -52.4(9) . . . . ?
C32 C33 C34 F23B -123.5(10) . . . . ?
C32 C33 C34 F22B 3.5(14) . . . . ?
C32 C33 C34 F24B 116.4(9) . . . . ?
C32 C31 C30 F20 -101.2(5) . . . . ?
C32 C31 C30 F19 17.3(7) . . . . ?
C32 C31 C30 F21 139.6(5) . . . . ?
C35 C36 C37 C38 176.9(4) . . . . ?
C6 C7 C8 C9 179.4(4) . . . . ?
C21 C23 C20 N4 108.4(4) . . . . ?
C21 C23 C20 C19 -139.3(4) . . . . ?
C21 C23 C20 C18 -8.7(6) . . . . ?
C30 C31 C32 C33 174.0(5) . . . . ?
C22 C23 C20 N4 -121.9(4) . . . . ?
C22 C23 C20 C19 -9.6(5) . . . . ?
C22 C23 C20 C18 120.9(5) . . . . ?
C29 C28 C27 C26 172.7(4) . . . . ?
C34 C33 C32 C31 -174.9(5) . . . . ?
C25 C26 C27 C28 -175.7(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 86 electrons were 
found in a volume of 456Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
1[CHCl3] per Asymmetric Unit 
which account for 116 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.179 0.683 0.242 199.7 41.8 '1 CHCl3'
2 -0.179 0.317 0.758 199.7 43.1 '1 CHCl3'
3 0.355 0.537 0.580 9.1 0.7 ?
4 0.500 0.500 0.000 38.3 0.0 ?
5 0.645 0.463 0.420 9.1 0.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.628
_oxdiff_exptl_absorpt_empirical_full_min 0.783
