# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_a
_audit_block_doi                 10.5517/ccdc.csd.cc29gj0b
_database_code_depnum_ccdc_archive 'CCDC 2129111'
loop_
_audit_author_name
_audit_author_address
'Dong HuiYang'
;ZSTU
China
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_audit_creation_date             2021-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 Cu2 F24 N3 O12)'
_chemical_formula_sum            'C80 Cu4 F48 N6 O24'
_chemical_formula_weight         2595.02
_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'
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'

_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                   12.2932(6)
_cell_length_b                   13.6174(6)
_cell_length_c                   16.6873(8)
_cell_angle_alpha                110.386(2)
_cell_angle_beta                 93.646(2)
_cell_angle_gamma                100.428(2)
_cell_volume                     2550.8(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      52.689
_cell_measurement_theta_min      2.481
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.3667
_exptl_absorpt_correction_T_min  0.2337
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30478
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_min         1.314
_diffrn_ambient_temperature      192.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5760
_reflns_number_total             9274
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.961
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         9274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0908
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1679P)²+5.5189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2768
_refine_ls_wR_factor_ref         0.3032
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Cu01 Cu 0.97997(7) 0.83649(8) 0.67777(6) 0.0619(3) Uani 1 1 d . . . . .
Cu02 Cu 0.27931(9) 0.64814(8) 0.20041(7) 0.0699(4) Uani 1 1 d . . . . .
O003 O 0.3198(4) 0.7065(4) 0.1098(3) 0.0543(12) Uani 1 1 d . . . . .
O004 O 0.5181(4) 0.4962(3) 0.3906(3) 0.0490(11) Uani 1 1 d . . . . .
O005 O 0.9023(4) 0.9246(4) 0.7633(3) 0.0514(11) Uani 1 1 d . . . . .
F006 F 0.4498(4) 0.9214(4) 0.0615(3) 0.0777(14) Uani 1 1 d . . . . .
O007 O 1.1228(4) 0.8990(4) 0.7568(3) 0.0567(12) Uani 1 1 d . . . . .
O008 O 0.1997(4) 0.6164(4) 0.2887(3) 0.0573(12) Uani 1 1 d . . . . .
O009 O 1.0645(4) 0.7494(4) 0.5965(3) 0.0618(13) Uani 1 1 d . . . . .
F00A F 0.1402(6) 0.2894(4) 0.0312(4) 0.109(2) Uani 1 1 d . . . . .
O00B O 0.3325(5) 0.7855(4) 0.2905(3) 0.0656(14) Uani 1 1 d . . . . .
O00C O 1.0283(4) 0.9648(4) 0.6258(4) 0.0646(14) Uani 1 1 d . . . . .
N00D N 0.8333(4) 0.7587(4) 0.6011(4) 0.0463(13) Uani 1 1 d . . . . .
O00E O 0.4452(4) 0.6136(4) 0.2134(4) 0.0630(13) Uani 1 1 d . . . . .
O00F O 0.2212(5) 0.5101(4) 0.1148(3) 0.0621(14) Uani 1 1 d . . . . .
F00G F 1.2694(4) 1.0674(5) 0.9555(4) 0.0939(17) Uani 1 1 d . . . . .
O00H O 0.5312(4) 0.3064(4) 0.2951(4) 0.0672(15) Uani 1 1 d . . . . .
F00I F 1.2886(5) 0.9168(5) 0.8803(5) 0.128(3) Uani 1 1 d . . . . .
F00J F 0.4932(5) 0.7707(5) 0.0148(4) 0.0970(17) Uani 1 1 d . . . . .
F00K F 1.1689(5) 0.6155(5) 0.4849(4) 0.108(2) Uani 1 1 d . . . . .
F00L F 0.3259(4) 0.7851(5) -0.0137(3) 0.0947(18) Uani 1 1 d . . . . .
F00M F 0.3718(5) 0.9878(4) 0.4102(3) 0.1022(18) Uani 1 1 d . . . . .
F00N F 0.5031(6) 0.9081(5) 0.4173(4) 0.120(2) Uani 1 1 d . . . . .
N00O N 0.1200(5) 0.5317(5) 0.2662(4) 0.0591(16) Uani 1 1 d . . . . .
F00P F 0.5207(6) 1.0282(5) 0.3633(4) 0.121(2) Uani 1 1 d . . . . .
F00Q F 0.1507(6) 0.3795(5) -0.0507(4) 0.124(3) Uani 1 1 d . . . . .
O00R O 0.0072(5) 0.2681(5) 0.2180(5) 0.089(2) Uani 1 1 d . . . . .
C00S C 0.5193(5) 0.6057(5) 0.4389(4) 0.0496(16) Uani 1 1 d . . . . .
C00T C 0.6308(5) 0.6561(5) 0.4943(4) 0.0418(14) Uani 1 1 d . . . . .
C00U C 0.2358(5) 0.4025(6) 0.2646(4) 0.0481(16) Uani 1 1 d . . . . .
C00V C 0.9467(5) 0.9936(5) 0.8353(5) 0.0503(16) Uani 1 1 d . . . . .
C00W C 0.3833(5) 0.7946(5) 0.1265(4) 0.0482(16) Uani 1 1 d . . . . .
F00X F 0.9032(5) 1.1121(6) 0.9653(4) 0.136(3) Uani 1 1 d . . . . .
F00Y F 1.0871(7) 1.1286(6) 0.5751(6) 0.145(3) Uani 1 1 d . . . . .
F00Z F 1.2941(6) 0.7403(6) 0.4854(5) 0.133(3) Uani 1 1 d . . . . .
C010 C 0.4332(6) 0.3336(5) 0.2813(5) 0.0501(16) Uani 1 1 d . . . . .
N011 N 0.0291(5) 0.3682(6) 0.2326(5) 0.0701(19) Uani 1 1 d . . . . .
F012 F 1.3216(4) 1.0403(7) 0.8327(4) 0.138(3) Uani 1 1 d . . . . .
C013 C 0.4242(5) 0.4366(5) 0.3333(4) 0.0428(15) Uani 1 1 d . . . . .
C014 C 0.2441(6) 0.2981(6) 0.2132(5) 0.0552(18) Uani 1 1 d . . . . .
C015 C 0.4300(6) 0.8719(5) 0.2063(5) 0.0507(17) Uani 1 1 d . . . . .
F016 F 1.2786(6) 0.6992(7) 0.5966(4) 0.140(3) Uani 1 1 d . . . . .
C017 C 0.3429(6) 0.2653(5) 0.2208(5) 0.0594(19) Uani 1 1 d . . . . .
C018 C 1.1353(5) 0.9687(5) 0.8305(5) 0.0496(16) Uani 1 1 d . . . . .
F019 F 0.2692(7) 0.2876(5) -0.0480(4) 0.134(3) Uani 1 1 d . . . . .
C01A C 0.3281(5) 0.4723(5) 0.3260(4) 0.0463(15) Uani 1 1 d . . . . .
C01B C 0.8188(6) 0.6589(6) 0.5448(4) 0.0520(17) Uani 1 1 d . . . . .
F01C F 0.7686(5) 1.0052(6) 0.8755(5) 0.153(4) Uani 1 1 d . . . . .
C01D C 1.0556(6) 1.0188(6) 0.8737(5) 0.0582(19) Uani 1 1 d . . . . .
C01E C 0.6456(6) 0.7604(6) 0.5519(5) 0.061(2) Uani 1 1 d . . . . .
C01F C 1.1457(6) 0.7908(8) 0.5658(5) 0.064(2) Uani 1 1 d . . . . .
C01G C 0.7492(6) 0.8091(6) 0.6050(5) 0.060(2) Uani 1 1 d . . . . .
C01H C 0.4676(6) 0.5336(8) 0.1575(6) 0.065(2) Uani 1 1 d . . . . .
C01I C 0.1341(6) 0.4362(6) 0.2557(5) 0.0540(17) Uani 1 1 d . . . . .
C01J C 0.3947(8) 0.4510(7) 0.0875(6) 0.074(2) Uani 1 1 d . . . . .
C01K C 0.7186(5) 0.6035(6) 0.4896(4) 0.0505(17) Uani 1 1 d . . . . .
C01L C 0.4003(6) 0.8599(6) 0.2808(5) 0.0557(18) Uani 1 1 d . . . . .
F01M F 0.8545(9) 1.1336(8) 0.8559(8) 0.188(5) Uani 1 1 d . . . . .
C01N C -0.0005(7) 0.5417(8) 0.2583(6) 0.073(2) Uani 1 1 d . . . . .
C01O C 0.2810(7) 0.4474(6) 0.0749(5) 0.0582(19) Uani 1 1 d . . . . .
C01P C 1.1147(7) 0.9696(7) 0.5932(5) 0.066(2) Uani 1 1 d . . . . .
C01Q C 1.2219(8) 0.7119(9) 0.5329(6) 0.087(3) Uani 1 1 d . . . . .
C01R C 0.4126(6) 0.8192(6) 0.0464(5) 0.0576(18) Uani 1 1 d . . . . .
C01S C 1.2559(7) 0.9999(7) 0.8753(6) 0.072(2) Uani 1 1 d . . . . .
C01T C 1.1751(7) 0.8875(8) 0.5623(6) 0.072(2) Uani 1 1 d . . . . .
C01U C 0.2088(9) 0.3489(7) 0.0004(6) 0.081(3) Uani 1 1 d . . . . .
F01V F 0.6445(6) 0.5848(11) 0.2308(9) 0.284(10) Uani 1 1 d . . . . .
C01W C 0.4522(8) 0.9473(7) 0.3684(6) 0.070(2) Uani 1 1 d . . . . .
C01X C -0.0612(7) 0.4225(7) 0.2129(7) 0.076(3) Uani 1 1 d . . . . .
F01Y F 0.6334(7) 0.5059(12) 0.1032(7) 0.214(6) Uani 1 1 d . . . . .
C01Z C 0.8665(8) 1.0570(7) 0.8848(6) 0.081(3) Uani 1 1 d . . . . .
F020 F 0.5937(7) 0.4287(10) 0.1762(8) 0.191(5) Uani 1 1 d . . . . .
C021 C 0.5856(9) 0.5224(11) 0.1655(7) 0.090(3) Uani 1 1 d . . . . .
C022 C -0.0816(10) 0.3872(9) 0.1129(8) 0.114(4) Uani 1 1 d . . . . .
C023 C -0.0116(8) 0.6162(8) 0.2102(7) 0.091(3) Uani 1 1 d . . . . .
C024 C 1.1601(12) 1.0797(11) 0.5868(11) 0.113(4) Uani 1 1 d . . . . .
C025 C -0.0285(10) 0.5974(12) 0.3523(7) 0.116(4) Uani 1 1 d . . . . .
F026 F 1.2244(12) 1.0759(10) 0.5316(12) 0.268(9) Uani 1 1 d . . . . .
C027 C 0.5472(8) 0.2031(7) 0.2363(6) 0.090(3) Uani 1 1 d . . . . .
C028 C -0.1642(9) 0.3847(12) 0.2473(12) 0.144(6) Uani 1 1 d . . . . .
F02A F 1.2217(14) 1.1412(9) 0.6582(11) 0.285(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O005 1.946(5) . ?
Cu01 O007 1.982(5) . ?
Cu01 O009 1.958(5) . ?
Cu01 O00C 2.215(5) . ?
Cu01 N00D 2.020(5) . ?
Cu02 O003 1.989(5) . ?
Cu02 O008 1.947(5) . ?
Cu02 O00B 1.913(5) . ?
Cu02 O00E 2.189(6) . ?
Cu02 O00F 1.897(5) . ?
O003 C00W 1.235(8) . ?
O004 C00S 1.423(8) . ?
O004 C013 1.373(7) . ?
O005 C00V 1.252(8) . ?
F006 C01R 1.311(9) . ?
O007 C018 1.243(8) . ?
O008 N00O 1.293(7) . ?
O009 C01F 1.280(10) . ?
F00A C01U 1.314(11) . ?
O00B C01L 1.254(9) . ?
O00C C01P 1.225(9) . ?
N00D C01B 1.328(8) . ?
N00D C01G 1.333(9) . ?
O00E C01H 1.251(10) . ?
O00F C01O 1.268(10) . ?
F00G C01S 1.313(10) . ?
O00H C010 1.351(8) . ?
O00H C027 1.464(10) . ?
F00I C01S 1.295(10) . ?
F00J C01R 1.326(9) . ?
F00K C01Q 1.297(12) . ?
F00L C01R 1.311(9) . ?
F00M C01W 1.335(10) . ?
F00N C01W 1.305(11) . ?
N00O C01I 1.296(9) . ?
N00O C01N 1.513(10) . ?
F00P C01W 1.293(10) . ?
F00Q C01U 1.300(11) . ?
O00R N011 1.271(8) . ?
C00S C00T 1.503(9) . ?
C00T C01E 1.381(9) . ?
C00T C01K 1.392(9) . ?
C00U C014 1.407(10) . ?
C00U C01A 1.423(9) . ?
C00U C01I 1.424(10) . ?
C00V C01D 1.376(10) . ?
C00V C01Z 1.521(11) . ?
C00W C015 1.385(9) . ?
C00W C01R 1.534(10) . ?
F00X C01Z 1.293(10) . ?
F00Y C024 1.254(14) . ?
F00Z C01Q 1.321(12) . ?
C010 C013 1.398(9) . ?
C010 C017 1.396(9) . ?
N011 C01I 1.388(9) . ?
N011 C01X 1.519(10) . ?
F012 C01S 1.282(11) . ?
C013 C01A 1.370(9) . ?
C014 C017 1.381(11) . ?
C015 C01L 1.373(10) . ?
F016 C01Q 1.313(11) . ?
C018 C01D 1.391(10) . ?
C018 C01S 1.532(10) . ?
F019 C01U 1.316(11) . ?
C01B C01K 1.403(9) . ?
F01C C01Z 1.250(10) . ?
C01E C01G 1.410(10) . ?
C01F C01Q 1.534(12) . ?
C01F C01T 1.324(13) . ?
C01H C01J 1.422(12) . ?
C01H C021 1.488(13) . ?
C01J C01O 1.389(12) . ?
C01L C01W 1.535(10) . ?
F01M C01Z 1.319(13) . ?
C01N C01X 1.548(12) . ?
C01N C023 1.516(13) . ?
C01N C025 1.577(14) . ?
C01O C01U 1.549(11) . ?
C01P C01T 1.419(12) . ?
C01P C024 1.545(14) . ?
F01V C021 1.211(13) . ?
C01X C022 1.556(15) . ?
C01X C028 1.504(15) . ?
F01Y C021 1.199(12) . ?
F020 C021 1.368(14) . ?
C024 F026 1.245(15) . ?
C024 F02A 1.285(18) . ?

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
O005 Cu01 O007 90.90(19) . . ?
O005 Cu01 O009 177.0(2) . . ?
O005 Cu01 O00C 92.0(2) . . ?
O005 Cu01 N00D 90.3(2) . . ?
O007 Cu01 O00C 86.9(2) . . ?
O007 Cu01 N00D 173.7(2) . . ?
O009 Cu01 O007 86.2(2) . . ?
O009 Cu01 O00C 88.7(2) . . ?
O009 Cu01 N00D 92.5(2) . . ?
N00D Cu01 O00C 99.3(2) . . ?
O003 Cu02 O00E 90.7(2) . . ?
O008 Cu02 O003 160.8(2) . . ?
O008 Cu02 O00E 107.8(2) . . ?
O00B Cu02 O003 92.1(2) . . ?
O00B Cu02 O008 83.1(2) . . ?
O00B Cu02 O00E 89.4(2) . . ?
O00F Cu02 O003 90.6(2) . . ?
O00F Cu02 O008 93.9(2) . . ?
O00F Cu02 O00B 177.0(2) . . ?
O00F Cu02 O00E 92.0(2) . . ?
C00W O003 Cu02 122.6(5) . . ?
C013 O004 C00S 117.4(5) . . ?
C00V O005 Cu01 125.6(4) . . ?
C018 O007 Cu01 125.3(4) . . ?
N00O O008 Cu02 119.1(4) . . ?
C01F O009 Cu01 122.5(5) . . ?
C01L O00B Cu02 122.7(5) . . ?
C01P O00C Cu01 118.7(5) . . ?
C01B N00D Cu01 121.8(4) . . ?
C01B N00D C01G 118.6(6) . . ?
C01G N00D Cu01 119.6(5) . . ?
C01H O00E Cu02 119.4(5) . . ?
C01O O00F Cu02 124.0(5) . . ?
C010 O00H C027 117.4(6) . . ?
O008 N00O C01I 124.7(6) . . ?
O008 N00O C01N 120.1(6) . . ?
C01I N00O C01N 115.0(6) . . ?
O004 C00S C00T 108.3(5) . . ?
C01E C00T C00S 117.4(6) . . ?
C01E C00T C01K 119.1(6) . . ?
C01K C00T C00S 123.4(6) . . ?
C014 C00U C01A 119.8(6) . . ?
C014 C00U C01I 119.5(6) . . ?
C01A C00U C01I 120.8(7) . . ?
O005 C00V C01D 129.0(7) . . ?
O005 C00V C01Z 113.6(6) . . ?
C01D C00V C01Z 117.4(6) . . ?
O003 C00W C015 128.8(7) . . ?
O003 C00W C01R 114.0(6) . . ?
C015 C00W C01R 117.2(6) . . ?
O00H C010 C013 116.1(6) . . ?
O00H C010 C017 124.1(6) . . ?
C017 C010 C013 119.7(6) . . ?
O00R N011 C01I 126.6(6) . . ?
O00R N011 C01X 120.6(6) . . ?
C01I N011 C01X 112.3(6) . . ?
O004 C013 C010 114.4(5) . . ?
C01A C013 O004 124.3(6) . . ?
C01A C013 C010 121.2(6) . . ?
C017 C014 C00U 119.8(6) . . ?
C01L C015 C00W 120.5(6) . . ?
C014 C017 C010 120.4(7) . . ?
O007 C018 C01D 128.3(6) . . ?
O007 C018 C01S 112.6(7) . . ?
C01D C018 C01S 119.1(7) . . ?
C013 C01A C00U 119.1(6) . . ?
N00D C01B C01K 123.0(6) . . ?
C00V C01D C018 120.8(7) . . ?
C00T C01E C01G 118.5(7) . . ?
O009 C01F C01Q 110.6(8) . . ?
O009 C01F C01T 131.4(8) . . ?
C01T C01F C01Q 117.9(8) . . ?
N00D C01G C01E 122.5(6) . . ?
O00E C01H C01J 128.4(8) . . ?
O00E C01H C021 116.2(8) . . ?
C01J C01H C021 115.4(9) . . ?
N00O C01I C00U 128.5(7) . . ?
N00O C01I N011 107.2(6) . . ?
N011 C01I C00U 124.3(7) . . ?
C01O C01J C01H 121.9(8) . . ?
C00T C01K C01B 118.2(6) . . ?
O00B C01L C015 129.6(7) . . ?
O00B C01L C01W 110.8(7) . . ?
C015 C01L C01W 119.6(7) . . ?
N00O C01N C01X 101.1(7) . . ?
N00O C01N C023 108.5(7) . . ?
N00O C01N C025 107.7(7) . . ?
C01X C01N C025 114.6(9) . . ?
C023 C01N C01X 117.1(8) . . ?
C023 C01N C025 107.2(9) . . ?
O00F C01O C01J 132.0(7) . . ?
O00F C01O C01U 110.9(7) . . ?
C01J C01O C01U 117.1(8) . . ?
O00C C01P C01T 127.7(8) . . ?
O00C C01P C024 113.8(9) . . ?
C01T C01P C024 118.5(9) . . ?
F00K C01Q F00Z 104.8(8) . . ?
F00K C01Q F016 104.2(10) . . ?
F00K C01Q C01F 114.0(8) . . ?
F00Z C01Q C01F 113.7(10) . . ?
F016 C01Q F00Z 107.7(8) . . ?
F016 C01Q C01F 111.7(7) . . ?
F006 C01R F00J 106.0(6) . . ?
F006 C01R F00L 107.1(6) . . ?
F006 C01R C00W 114.2(6) . . ?
F00J C01R C00W 109.4(6) . . ?
F00L C01R F00J 108.6(7) . . ?
F00L C01R C00W 111.2(6) . . ?
F00G C01S C018 113.6(7) . . ?
F00I C01S F00G 104.6(8) . . ?
F00I C01S C018 110.9(7) . . ?
F012 C01S F00G 109.1(8) . . ?
F012 C01S F00I 108.1(9) . . ?
F012 C01S C018 110.2(8) . . ?
C01F C01T C01P 123.9(8) . . ?
F00A C01U F019 107.8(8) . . ?
F00A C01U C01O 110.5(7) . . ?
F00Q C01U F00A 108.8(9) . . ?
F00Q C01U F019 106.3(8) . . ?
F00Q C01U C01O 110.5(7) . . ?
F019 C01U C01O 112.7(9) . . ?
F00M C01W C01L 109.6(7) . . ?
F00N C01W F00M 106.9(8) . . ?
F00N C01W C01L 111.2(7) . . ?
F00P C01W F00M 105.6(7) . . ?
F00P C01W F00N 108.8(8) . . ?
F00P C01W C01L 114.2(8) . . ?
N011 C01X C01N 100.0(6) . . ?
N011 C01X C022 106.2(8) . . ?
C01N C01X C022 112.8(8) . . ?
C028 C01X N011 108.1(8) . . ?
C028 C01X C01N 117.0(10) . . ?
C028 C01X C022 111.4(10) . . ?
F00X C01Z C00V 114.6(8) . . ?
F00X C01Z F01M 101.3(9) . . ?
F01C C01Z C00V 115.4(7) . . ?
F01C C01Z F00X 111.1(9) . . ?
F01C C01Z F01M 103.1(10) . . ?
F01M C01Z C00V 109.8(9) . . ?
F01V C021 C01H 115.4(11) . . ?
F01V C021 F020 98.7(12) . . ?
F01Y C021 C01H 119.2(9) . . ?
F01Y C021 F01V 112.7(12) . . ?
F01Y C021 F020 95.2(12) . . ?
F020 C021 C01H 111.7(9) . . ?
F00Y C024 C01P 115.2(10) . . ?
F00Y C024 F02A 106.2(15) . . ?
F026 C024 F00Y 108.7(14) . . ?
F026 C024 C01P 113.6(12) . . ?
F026 C024 F02A 103.7(15) . . ?
F02A C024 C01P 108.6(12) . . ?

_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_cu_sq
_audit_block_doi                 10.5517/ccdc.csd.cc29gj5h
_database_code_depnum_ccdc_archive 'CCDC 2129116'
loop_
_audit_author_name
_audit_author_address
'Dong HuiYang'
;ZSTU
China
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_audit_creation_date             2020-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H54 Cu3 F36 N6 O20'
_chemical_formula_sum            'C70 H54 Cu3 F36 N6 O20'
_chemical_formula_weight         2173.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.5153(4)
_cell_length_b                   13.8164(5)
_cell_length_c                   15.7733(6)
_cell_angle_alpha                93.479(2)
_cell_angle_beta                 101.463(2)
_cell_angle_gamma                106.683(2)
_cell_volume                     2337.35(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.89
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.1669
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1714 before and 0.0858 after correction. The Ratio of minimum to maximum transmission is 0.5541. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1087
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27328
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_min         1.328
_diffrn_ambient_temperature      172.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6393
_reflns_number_total             8398
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1240P)²+5.5199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2308
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F17B)=1-FVAR(1)
 Sof(F17A)=FVAR(1)
 Sof(F18B)=1-FVAR(2)
 Sof(F18A)=FVAR(2)
 Sof(F5A)=1-FVAR(3)
 Sof(F5)=FVAR(3)
 Sof(F4A)=1-FVAR(4)
 Sof(F4)=FVAR(4)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C13(H13), C14(H14), C16(H16), C17(H17), C19(H19),
 C20(H20), C23(H23)
3.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C)
;
_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
Cu1 Cu 0.20083(6) 1.04170(5) 0.79929(4) 0.0474(2) Uani 1 1 d . . . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.0477(3) Uani 1 2 d S T P . .
F13 F 0.0908(3) 0.5028(3) 0.3562(3) 0.0617(9) Uani 1 1 d . . . . .
F14 F 0.2125(3) 0.6539(3) 0.4006(3) 0.0658(10) Uani 1 1 d . . . . .
O1 O 0.6545(3) 0.6310(3) 0.4590(2) 0.0422(8) Uani 1 1 d . . . . .
O2 O 0.3574(3) 1.0910(3) 0.8872(2) 0.0383(8) Uani 1 1 d . . . . .
O3 O 0.2783(3) 0.8765(3) 0.2928(2) 0.0479(9) Uani 1 1 d . . . . .
O4 O 0.1682(3) 0.8849(3) 0.8406(2) 0.0436(8) Uani 1 1 d . . . . .
O5 O 0.3972(3) 0.8707(3) 0.4475(2) 0.0403(8) Uani 1 1 d . . . . .
O6 O 0.0408(3) 0.9911(3) 0.7154(2) 0.0394(8) Uani 1 1 d . . . . .
F15 F 0.1790(3) 0.5929(3) 0.2671(2) 0.0692(11) Uani 1 1 d . . . . .
O7 O 0.3662(3) 0.5525(3) 0.4476(2) 0.0376(8) Uani 1 1 d . . . . .
O8 O 0.4773(3) 0.4086(3) 0.3956(2) 0.0404(8) Uani 1 1 d . . . . .
O9 O 0.1085(3) 1.0841(3) 0.8783(2) 0.0439(8) Uani 1 1 d . . . . .
F3 F -0.0517(3) 1.0871(4) 0.9764(2) 0.0746(11) Uani 1 1 d . . . . .
O10 O 0.7538(4) 0.7766(3) 0.2179(2) 0.0501(9) Uani 1 1 d . . . . .
F7 F -0.2048(3) 0.9471(3) 0.6380(3) 0.0791(12) Uani 1 1 d . . . . .
N2 N 0.7096(4) 0.6575(3) 0.3971(3) 0.0356(9) Uani 1 1 d . . . . .
N1 N 0.2885(4) 0.9980(3) 0.7119(2) 0.0348(9) Uani 1 1 d . . . . .
F11 F -0.0218(4) 0.6429(3) 0.8184(3) 0.0946(15) Uani 1 1 d . . . . .
F8 F -0.2129(4) 0.7949(3) 0.5957(3) 0.0923(15) Uani 1 1 d . . . . .
F9 F -0.0983(4) 0.9211(4) 0.5478(2) 0.0921(14) Uani 1 1 d . . . . .
N3 N 0.7571(4) 0.7278(3) 0.2829(3) 0.0406(10) Uani 1 1 d . . . . .
F10 F 0.1493(5) 0.7141(3) 0.9050(4) 0.113(2) Uani 1 1 d . . . . .
C1 C 0.3702(4) 0.8315(4) 0.2972(3) 0.0377(11) Uani 1 1 d . . . . .
C2 C 0.3039(4) 0.5258(4) 0.3711(3) 0.0386(11) Uani 1 1 d . . . . .
C3 C 0.1966(5) 0.5697(4) 0.3478(4) 0.0469(13) Uani 1 1 d . . . . .
C4 C 0.4357(4) 0.8278(4) 0.3816(3) 0.0342(10) Uani 1 1 d . . . . .
C5 C 0.3687(5) 1.1296(4) 0.9632(3) 0.0406(11) Uani 1 1 d . . . . .
C6 C 0.6735(4) 0.7102(4) 0.3341(3) 0.0362(11) Uani 1 1 d . . . . .
C7 C -0.0251(5) 0.8997(4) 0.6945(3) 0.0409(12) Uani 1 1 d . . . . .
C8 C 0.5305(4) 0.7854(4) 0.3940(3) 0.0348(10) Uani 1 1 d . . . . .
H8 H 0.5732 0.7822 0.4514 0.042 Uiso 1 1 calc R . . . .
C9 C 0.2453(5) 0.9900(4) 0.6257(3) 0.0356(10) Uani 1 1 d . . . . .
H9 H 0.1779 1.0154 0.6047 0.043 Uiso 1 1 calc R . . . .
C10 C 0.4536(5) 0.8628(4) 0.5346(3) 0.0393(11) Uani 1 1 d . . . . .
H10A H 0.5441 0.8984 0.5471 0.047 Uiso 1 1 calc R . . . .
H10B H 0.4411 0.7903 0.5429 0.047 Uiso 1 1 calc R . . . .
C11 C 0.2943(4) 0.9465(4) 0.5657(3) 0.0361(11) Uani 1 1 d . . . . .
H11 H 0.2597 0.9413 0.5051 0.043 Uiso 1 1 calc R . . . .
F6 F 0.5709(4) 1.1152(6) 0.9930(4) 0.139(3) Uani 1 1 d . . . . .
C12 C 0.5643(4) 0.7465(4) 0.3218(3) 0.0358(10) Uani 1 1 d . . . . .
F1 F 0.0924(5) 1.1618(7) 1.0844(3) 0.150(3) Uani 1 1 d . . . . .
C13 C 0.5004(5) 0.7496(4) 0.2391(3) 0.0401(11) Uani 1 1 d . . . . .
H13 H 0.5233 0.7233 0.1900 0.048 Uiso 1 1 calc R . . . .
C14 C 0.4398(5) 0.9217(4) 0.6838(3) 0.0427(12) Uani 1 1 d . . . . .
H14 H 0.5091 0.8993 0.7066 0.051 Uiso 1 1 calc R . . . .
C15 C 0.0858(5) 0.8124(4) 0.7980(3) 0.0419(12) Uani 1 1 d . . . . .
C16 C 0.4025(5) 0.7910(4) 0.2267(3) 0.0412(12) Uani 1 1 d . . . . .
H16 H 0.3577 0.7913 0.1693 0.049 Uiso 1 1 calc R . . . .
F12 F 0.1420(7) 0.6662(4) 0.7720(5) 0.141(3) Uani 1 1 d . . . . .
C17 C 0.3856(5) 0.9650(4) 0.7397(3) 0.0426(12) Uani 1 1 d . . . . .
H17 H 0.4188 0.9716 0.8007 0.051 Uiso 1 1 calc R . . . .
C18 C 0.3937(4) 0.9106(4) 0.5945(3) 0.0344(10) Uani 1 1 d . . . . .
C19 C -0.0118(5) 0.8128(4) 0.7265(4) 0.0470(13) Uani 1 1 d . . . . .
H19 H -0.0705 0.7495 0.6998 0.056 Uiso 1 1 calc R . . . .
C20 C 0.2764(6) 1.1479(5) 1.0007(4) 0.0568(15) Uani 1 1 d . . . . .
H20 H 0.2980 1.1780 1.0597 0.068 Uiso 1 1 calc R . . . .
C21 C 0.4013(5) 0.4032(4) 0.3264(3) 0.0458(12) Uani 1 1 d . . . . .
C22 C 0.8207(5) 0.6260(4) 0.3859(4) 0.0455(13) Uani 1 1 d . . . . .
C23 C 0.3159(5) 0.4568(5) 0.3078(4) 0.0498(13) Uani 1 1 d . . . . .
H23 H 0.2646 0.4462 0.2508 0.060 Uiso 1 1 calc R . . . .
F5 F 0.5196(9) 1.1942(12) 1.0989(6) 0.072(4) Uiso 0.44(2) 1 d . . . A 1
F2 F 0.0464(6) 1.2417(5) 0.9752(5) 0.144(3) Uani 1 1 d . . . . .
C24 C 0.8664(5) 0.6903(5) 0.3168(4) 0.0473(13) Uani 1 1 d . . . . .
F16 F 0.3234(7) 0.3176(6) 0.1836(4) 0.159(3) Uani 1 1 d . . . . .
F18A F 0.4606(17) 0.2648(13) 0.2832(11) 0.079(7) Uiso 0.280(16) 1 d . . . B 1
C25 C 0.1544(5) 1.1240(4) 0.9551(3) 0.0478(13) Uani 1 1 d . . . . .
C26 C 0.5018(6) 1.1614(5) 1.0176(3) 0.0524(14) Uani 1 1 d . . . . .
C27 C 0.2112(6) 0.8816(6) 0.2076(4) 0.0602(16) Uani 1 1 d . . . . .
H27A H 0.2688 0.9210 0.1752 0.090 Uiso 1 1 calc GR . . . .
H27B H 0.1477 0.9148 0.2124 0.090 Uiso 1 1 calc GR . . . .
H27C H 0.1709 0.8126 0.1768 0.090 Uiso 1 1 calc GR . . . .
C28 C -0.1371(6) 0.8898(5) 0.6190(4) 0.0578(16) Uani 1 1 d . . . . .
C29 C 0.4057(7) 0.3260(6) 0.2537(4) 0.0643(17) Uani 1 1 d . . . . .
F4 F 0.5705(7) 1.2475(6) 0.9944(5) 0.082(3) Uiso 0.624(17) 1 d . . . A 1
C30 C 0.0901(6) 0.7077(5) 0.8227(5) 0.0656(18) Uani 1 1 d . . . . .
F17A F 0.4978(9) 0.3671(9) 0.2181(7) 0.099(4) Uiso 0.550(18) 1 d . . . B 1
C31 C 0.7700(8) 0.5107(5) 0.3566(7) 0.091(3) Uani 1 1 d . . . . .
H31A H 0.7114 0.4787 0.3915 0.136 Uiso 1 1 calc GR . . . .
H31B H 0.8391 0.4816 0.3646 0.136 Uiso 1 1 calc GR . . . .
H31C H 0.7272 0.4982 0.2949 0.136 Uiso 1 1 calc GR . . . .
C32 C 0.0607(7) 1.1532(7) 0.9997(5) 0.078(2) Uani 1 1 d . . . . .
C33 C 0.9105(7) 0.6421(7) 0.4719(5) 0.079(2) Uani 1 1 d . . . . .
H33A H 0.9437 0.7151 0.4930 0.119 Uiso 1 1 calc GR . . . .
H33B H 0.9790 0.6157 0.4652 0.119 Uiso 1 1 calc GR . . . .
H33C H 0.8677 0.6061 0.5140 0.119 Uiso 1 1 calc GR . . . .
C34 C 0.8930(9) 0.6369(8) 0.2401(5) 0.095(3) Uani 1 1 d . . . . .
H34A H 0.8186 0.5812 0.2109 0.142 Uiso 1 1 calc GR . . . .
H34B H 0.9617 0.6094 0.2604 0.142 Uiso 1 1 calc GR . . . .
H34C H 0.9161 0.6855 0.1990 0.142 Uiso 1 1 calc GR . . . .
C35 C 0.9755(6) 0.7881(6) 0.3558(6) 0.081(2) Uani 1 1 d . . . . .
H35A H 0.9904 0.8323 0.3102 0.121 Uiso 1 1 calc GR . . . .
H35B H 1.0507 0.7696 0.3787 0.121 Uiso 1 1 calc GR . . . .
H35C H 0.9545 0.8242 0.4031 0.121 Uiso 1 1 calc GR . . . .
F17B F 0.5143(8) 0.3173(8) 0.2550(6) 0.065(4) Uiso 0.450(18) 1 d . . . B 2
F18B F 0.3615(8) 0.2303(6) 0.2745(5) 0.095(3) Uiso 0.720(16) 1 d . . . B 2
F5A F 0.5068(8) 1.1348(10) 1.0976(5) 0.081(4) Uiso 0.56(2) 1 d . . . A 2
F4A F 0.5342(12) 1.2617(10) 1.0453(10) 0.088(5) Uiso 0.376(17) 1 d . . . 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
Cu1 O2 1.955(3) . ?
Cu1 O4 2.250(4) . ?
Cu1 O6 1.953(3) . ?
Cu1 O9 1.955(3) . ?
Cu1 N1 2.022(4) . ?
Cu2 O1 2.368(3) 2_666 ?
Cu2 O1 2.368(3) . ?
Cu2 O7 1.947(3) 2_666 ?
Cu2 O7 1.947(3) . ?
Cu2 O8 1.940(3) 2_666 ?
Cu2 O8 1.940(3) . ?
F13 C3 1.338(6) . ?
F14 C3 1.334(7) . ?
O1 N2 1.284(5) . ?
O2 C5 1.248(6) . ?
O3 C1 1.366(6) . ?
O3 C27 1.428(7) . ?
O4 C15 1.214(6) . ?
O5 C4 1.374(5) . ?
O5 C10 1.423(6) . ?
O6 C7 1.257(6) . ?
F15 C3 1.323(6) . ?
O7 C2 1.247(6) . ?
O8 C21 1.239(6) . ?
O9 C25 1.244(6) . ?
F3 C32 1.317(8) . ?
O10 N3 1.261(5) . ?
F7 C28 1.320(7) . ?
N2 C6 1.337(6) . ?
N2 C22 1.503(6) . ?
N1 C9 1.338(6) . ?
N1 C17 1.331(6) . ?
F11 C30 1.327(8) . ?
F8 C28 1.332(8) . ?
F9 C28 1.340(8) . ?
N3 C6 1.355(6) . ?
N3 C24 1.509(7) . ?
F10 C30 1.325(8) . ?
C1 C4 1.405(7) . ?
C1 C16 1.378(7) . ?
C2 C3 1.519(7) . ?
C2 C23 1.392(8) . ?
C4 C8 1.368(7) . ?
C5 C20 1.390(8) . ?
C5 C26 1.524(8) . ?
C6 C12 1.466(6) . ?
C7 C19 1.367(8) . ?
C7 C28 1.539(7) . ?
C8 C12 1.399(6) . ?
C9 C11 1.382(6) . ?
C10 C18 1.500(6) . ?
C11 C18 1.382(7) . ?
F6 C26 1.255(8) . ?
C12 C13 1.375(7) . ?
F1 C32 1.302(9) . ?
C13 C16 1.390(7) . ?
C14 C17 1.376(7) . ?
C14 C18 1.385(7) . ?
C15 C19 1.427(7) . ?
C15 C30 1.532(9) . ?
F12 C30 1.287(9) . ?
C20 C25 1.380(8) . ?
C21 C23 1.390(8) . ?
C21 C29 1.537(9) . ?
C22 C24 1.527(7) . ?
C22 C31 1.537(9) . ?
C22 C33 1.494(9) . ?
F5 C26 1.290(11) . ?
F2 C32 1.349(11) . ?
C24 C34 1.508(8) . ?
C24 C35 1.549(10) . ?
F16 C29 1.280(8) . ?
F18A C29 1.253(17) . ?
C25 C32 1.530(8) . ?
C26 F4 1.343(10) . ?
C26 F5A 1.330(10) . ?
C26 F4A 1.347(15) . ?
C29 F17A 1.300(12) . ?
C29 F17B 1.287(11) . ?
C29 F18B 1.360(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O4 90.39(14) . . ?
O2 Cu1 N1 90.94(15) . . ?
O6 Cu1 O2 177.57(14) . . ?
O6 Cu1 O4 88.48(14) . . ?
O6 Cu1 O9 85.85(15) . . ?
O6 Cu1 N1 91.16(15) . . ?
O9 Cu1 O2 92.07(14) . . ?
O9 Cu1 O4 93.70(15) . . ?
O9 Cu1 N1 176.76(15) . . ?
N1 Cu1 O4 87.48(15) . . ?
O1 Cu2 O1 180.0 . 2_666 ?
O7 Cu2 O1 86.87(13) 2_666 . ?
O7 Cu2 O1 93.13(13) 2_666 2_666 ?
O7 Cu2 O1 86.87(13) . 2_666 ?
O7 Cu2 O1 93.13(13) . . ?
O7 Cu2 O7 180.00(12) 2_666 . ?
O8 Cu2 O1 92.82(14) 2_666 2_666 ?
O8 Cu2 O1 92.83(14) . . ?
O8 Cu2 O1 87.18(14) . 2_666 ?
O8 Cu2 O1 87.17(14) 2_666 . ?
O8 Cu2 O7 87.05(14) 2_666 . ?
O8 Cu2 O7 92.95(14) . . ?
O8 Cu2 O7 87.05(14) . 2_666 ?
O8 Cu2 O7 92.95(14) 2_666 2_666 ?
O8 Cu2 O8 180.0 . 2_666 ?
N2 O1 Cu2 143.9(3) . . ?
C5 O2 Cu1 125.0(3) . . ?
C1 O3 C27 116.6(4) . . ?
C15 O4 Cu1 121.2(3) . . ?
C4 O5 C10 117.2(4) . . ?
C7 O6 Cu1 126.5(3) . . ?
C2 O7 Cu2 124.3(3) . . ?
C21 O8 Cu2 124.5(3) . . ?
C25 O9 Cu1 124.9(4) . . ?
O1 N2 C6 125.4(4) . . ?
O1 N2 C22 121.8(4) . . ?
C6 N2 C22 112.7(4) . . ?
C9 N1 Cu1 122.7(3) . . ?
C17 N1 Cu1 119.4(3) . . ?
C17 N1 C9 117.5(4) . . ?
O10 N3 C6 126.2(4) . . ?
O10 N3 C24 121.3(4) . . ?
C6 N3 C24 112.3(4) . . ?
O3 C1 C4 115.7(4) . . ?
O3 C1 C16 125.4(4) . . ?
C16 C1 C4 118.9(4) . . ?
O7 C2 C3 114.5(5) . . ?
O7 C2 C23 128.2(5) . . ?
C23 C2 C3 117.1(5) . . ?
F13 C3 C2 110.1(4) . . ?
F14 C3 F13 106.2(5) . . ?
F14 C3 C2 112.3(4) . . ?
F15 C3 F13 107.6(4) . . ?
F15 C3 F14 107.1(5) . . ?
F15 C3 C2 113.1(5) . . ?
O5 C4 C1 114.5(4) . . ?
C8 C4 O5 124.6(4) . . ?
C8 C4 C1 120.9(4) . . ?
O2 C5 C20 127.6(5) . . ?
O2 C5 C26 113.7(5) . . ?
C20 C5 C26 118.7(5) . . ?
N2 C6 N3 108.7(4) . . ?
N2 C6 C12 127.0(4) . . ?
N3 C6 C12 124.4(4) . . ?
O6 C7 C19 131.1(5) . . ?
O6 C7 C28 110.9(5) . . ?
C19 C7 C28 118.1(5) . . ?
C4 C8 C12 119.7(4) . . ?
N1 C9 C11 122.9(4) . . ?
O5 C10 C18 107.8(4) . . ?
C18 C11 C9 119.7(4) . . ?
C8 C12 C6 120.1(4) . . ?
C13 C12 C6 119.9(4) . . ?
C13 C12 C8 119.8(4) . . ?
C12 C13 C16 120.4(4) . . ?
C17 C14 C18 120.3(4) . . ?
O4 C15 C19 127.9(5) . . ?
O4 C15 C30 115.6(5) . . ?
C19 C15 C30 116.4(5) . . ?
C1 C16 C13 120.3(5) . . ?
N1 C17 C14 122.7(4) . . ?
C11 C18 C10 123.6(4) . . ?
C11 C18 C14 116.9(4) . . ?
C14 C18 C10 119.5(4) . . ?
C7 C19 C15 123.4(5) . . ?
C25 C20 C5 122.2(5) . . ?
O8 C21 C23 128.6(5) . . ?
O8 C21 C29 113.4(5) . . ?
C23 C21 C29 118.0(5) . . ?
N2 C22 C24 102.4(4) . . ?
N2 C22 C31 105.3(5) . . ?
C24 C22 C31 114.9(6) . . ?
C33 C22 N2 109.9(5) . . ?
C33 C22 C24 116.3(5) . . ?
C33 C22 C31 107.4(6) . . ?
C21 C23 C2 121.3(5) . . ?
N3 C24 C22 101.8(4) . . ?
N3 C24 C35 104.8(5) . . ?
C22 C24 C35 113.2(5) . . ?
C34 C24 N3 107.6(5) . . ?
C34 C24 C22 117.6(6) . . ?
C34 C24 C35 110.4(6) . . ?
O9 C25 C20 128.2(5) . . ?
O9 C25 C32 113.1(5) . . ?
C20 C25 C32 118.6(5) . . ?
F6 C26 C5 115.1(5) . . ?
F6 C26 F5 120.3(7) . . ?
F6 C26 F4 89.4(7) . . ?
F6 C26 F5A 99.3(7) . . ?
F6 C26 F4A 126.1(9) . . ?
F5 C26 C5 117.4(7) . . ?
F5 C26 F4 96.9(8) . . ?
F4 C26 C5 110.7(5) . . ?
F5A C26 C5 111.9(6) . . ?
F5A C26 F4A 93.7(9) . . ?
F4A C26 C5 107.5(7) . . ?
F7 C28 F8 107.4(5) . . ?
F7 C28 F9 106.4(6) . . ?
F7 C28 C7 111.8(5) . . ?
F8 C28 F9 106.6(5) . . ?
F8 C28 C7 113.7(5) . . ?
F9 C28 C7 110.4(5) . . ?
F16 C29 C21 113.1(6) . . ?
F16 C29 F17A 93.4(8) . . ?
F16 C29 F17B 123.7(7) . . ?
F16 C29 F18B 97.9(7) . . ?
F18A C29 C21 111.8(9) . . ?
F18A C29 F16 130.9(10) . . ?
F18A C29 F17A 89.6(11) . . ?
F17A C29 C21 109.3(7) . . ?
F17B C29 C21 114.9(6) . . ?
F17B C29 F18B 92.9(7) . . ?
F18B C29 C21 109.0(6) . . ?
F11 C30 C15 113.1(5) . . ?
F10 C30 F11 104.0(6) . . ?
F10 C30 C15 111.4(5) . . ?
F12 C30 F11 107.1(6) . . ?
F12 C30 F10 109.9(7) . . ?
F12 C30 C15 111.0(6) . . ?
F3 C32 F2 104.9(7) . . ?
F3 C32 C25 112.9(6) . . ?
F1 C32 F3 106.4(6) . . ?
F1 C32 F2 109.3(7) . . ?
F1 C32 C25 113.2(7) . . ?
F2 C32 C25 109.7(6) . . ?

_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_Dy
_audit_block_doi                 10.5517/ccdc.csd.cc29gj1c
_database_code_depnum_ccdc_archive 'CCDC 2129112'
loop_
_audit_author_name
_audit_author_address
'Dong HuiYang'
;ZSTU
China
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_audit_creation_date             2019-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H53 Cu Dy F30 N6 O18'
_chemical_formula_sum            'C65 H53 Cu Dy F30 N6 O18'
_chemical_formula_weight         2002.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.0904(10)
_cell_length_b                   19.5106(11)
_cell_length_c                   23.1862(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.466(3)
_cell_angle_gamma                90
_cell_volume                     8047.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.181
_cell_measurement_theta_min      2.593
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.1379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1508 before and 0.0847 after correction. The Ratio of minimum to maximum transmission is 0.4578. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            61316
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.369
_diffrn_reflns_theta_min         1.145
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9029
_reflns_number_total             14659
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.998
_refine_diff_density_min         -1.837
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         14659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1548P)²+16.2156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2730
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C9(H9), C12(H12), C32(H32), C13(H13), C18(H18), C19(H19), C53(H53),
 C31(H31), C34(H34), C40(H40), C35(H35), C41(H41), C63(H63), C23(H23), C58(H58),
  C17(H17), C20(H20), C28(H28)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C47(H47A,H47B,H47C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C),
 C37(H37A,H37B,H37C), C14(H14A,H14B,H14C), C45(H45A,H45B,H45C), C6(H6A,H6B,H6C),
  C50(H50A,H50B,H50C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 1.19004(2) 0.29857(2) 0.69012(2) 0.0587(2) Uani 1 1 d . . . . .
Cu1 Cu 0.69087(6) 0.22876(7) 0.44301(5) 0.0670(4) Uani 1 1 d . . . . .
F25 F 1.2706(3) 0.0345(3) 0.7940(2) 0.0766(16) Uani 1 1 d . . . . .
O12 O 1.2472(3) 0.2033(3) 0.7472(3) 0.0547(15) Uani 1 1 d . . . . .
O17 O 1.2628(3) 0.2482(3) 0.6281(2) 0.0536(14) Uani 1 1 d . . . . .
O11 O 1.1285(3) 0.1967(3) 0.6471(3) 0.0517(14) Uani 1 1 d . . . . .
O6 O 0.6994(3) 0.1778(4) 0.5196(3) 0.0630(16) Uani 1 1 d . . . . .
O2 O 0.1156(3) 0.2318(3) 0.2595(2) 0.0501(13) Uani 1 1 d . . . . .
F26 F 1.3604(3) 0.0963(3) 0.7719(3) 0.0888(19) Uani 1 1 d . . . . .
N3 N 0.5794(4) 0.2305(4) 0.4318(3) 0.0529(17) Uani 1 1 d . . . . .
O10 O 1.0661(3) 0.2790(3) 0.4446(3) 0.0618(16) Uani 1 1 d . . . . .
F27 F 1.3038(4) 0.1265(3) 0.8392(3) 0.0864(18) Uani 1 1 d . . . . .
O4 O 0.3148(3) 0.1787(3) 0.4353(3) 0.0638(17) Uani 1 1 d . . . . .
O9 O 1.0850(3) 0.3855(4) 0.3848(3) 0.0667(17) Uani 1 1 d . . . . .
O13 O 1.1400(3) 0.4009(3) 0.7248(3) 0.0578(15) Uani 1 1 d . . . . .
O14 O 1.2870(3) 0.3483(3) 0.7567(3) 0.0615(16) Uani 1 1 d . . . . .
N2 N 0.0567(3) 0.2056(4) 0.2765(3) 0.0484(17) Uani 1 1 d . . . . .
O3 O 0.2976(3) 0.0690(3) 0.4878(3) 0.0706(19) Uani 1 1 d . . . . .
F20 F 1.4246(3) 0.3755(4) 0.8054(3) 0.095(2) Uani 1 1 d . . . . .
N1 N -0.0181(3) 0.1514(4) 0.3256(3) 0.0549(18) Uani 1 1 d . . . . .
O5 O 0.6918(4) 0.3260(4) 0.4955(3) 0.0684(17) Uani 1 1 d . . . . .
O7 O 0.6811(3) 0.1308(4) 0.3917(3) 0.0735(19) Uani 1 1 d . . . . .
O16 O 1.0960(4) 0.3369(3) 0.6151(3) 0.0676(17) Uani 1 1 d . . . . .
O15 O 1.2430(4) 0.3909(4) 0.6425(3) 0.0720(18) Uani 1 1 d . . . . .
O1 O -0.0412(3) 0.1173(4) 0.3647(3) 0.077(2) Uani 1 1 d . . . . .
O8 O 0.6861(3) 0.2778(4) 0.3666(3) 0.0707(19) Uani 1 1 d . . . . .
F18 F 1.0546(4) 0.4961(4) 0.7635(3) 0.105(2) Uani 1 1 d . . . . .
N4 N 0.8025(4) 0.2280(4) 0.4521(3) 0.0580(19) Uani 1 1 d . . . . .
F14 F 0.9597(4) 0.3545(5) 0.5612(3) 0.110(2) Uani 1 1 d . . . . .
N5 N 1.3234(4) 0.2652(4) 0.6078(3) 0.0565(19) Uani 1 1 d . . . . .
N6 N 1.3980(4) 0.3091(5) 0.5524(4) 0.074(3) Uani 1 1 d . . . . .
F15 F 1.0011(5) 0.4225(4) 0.5007(3) 0.125(3) Uani 1 1 d . . . . .
F8 F 0.7771(4) 0.1753(4) 0.6694(3) 0.102(2) Uani 1 1 d . . . . .
O18 O 1.4211(4) 0.3376(5) 0.5107(3) 0.100(3) Uani 1 1 d . . . . .
C7 C 0.0562(4) 0.1653(5) 0.3228(4) 0.054(2) Uani 1 1 d . . . . .
C10 C 0.2457(4) 0.1489(5) 0.4179(4) 0.053(2) Uani 1 1 d . . . . .
C43 C 1.1928(4) 0.2879(5) 0.5045(4) 0.052(2) Uani 1 1 d . . . . .
H43 H 1.1854 0.2487 0.5271 0.063 Uiso 1 1 calc R . . . .
F24 F 1.0967(6) 0.0971(4) 0.5605(3) 0.132(3) Uani 1 1 d . . . . .
F9 F 0.8016(6) 0.1114(5) 0.6008(3) 0.142(4) Uani 1 1 d . . . . .
F7 F 0.6950(6) 0.1097(4) 0.6227(4) 0.132(3) Uani 1 1 d . . . . .
F1 F 0.7120(4) 0.3497(5) 0.2724(3) 0.120(3) Uani 1 1 d . . . . .
C9 C 0.1876(4) 0.1741(5) 0.3761(4) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.1942 0.2154 0.3560 0.061 Uiso 1 1 calc R . . . .
F17 F 1.0988(5) 0.5392(4) 0.6949(3) 0.119(3) Uani 1 1 d . . . . .
F30 F 1.3298(5) 0.4765(5) 0.5941(4) 0.130(3) Uani 1 1 d . . . . .
C38 C 1.1362(4) 0.3107(4) 0.4602(4) 0.051(2) Uani 1 1 d . . . . .
F11 F 0.6811(5) 0.4449(4) 0.5497(4) 0.134(3) Uani 1 1 d . . . . .
F19 F 1.3862(4) 0.4566(5) 0.8515(4) 0.148(4) Uani 1 1 d . . . . .
C11 C 0.2380(5) 0.0877(5) 0.4471(4) 0.057(2) Uani 1 1 d . . . . .
C39 C 1.1451(5) 0.3682(5) 0.4281(4) 0.059(2) Uani 1 1 d . . . . .
F16 F 1.1447(4) 0.5624(4) 0.7845(5) 0.155(4) Uani 1 1 d . . . . .
C62 C 1.2390(4) 0.1414(5) 0.7422(4) 0.052(2) Uani 1 1 d . . . . .
C33 C 0.9591(5) 0.2266(5) 0.4686(4) 0.055(2) Uani 1 1 d . . . . .
C42 C 1.2614(5) 0.3237(5) 0.5155(4) 0.054(2) Uani 1 1 d . . . . .
F13 F 0.9782(6) 0.4620(6) 0.5817(5) 0.177(5) Uani 1 1 d . . . . .
C8 C 0.1189(4) 0.1388(4) 0.3635(4) 0.0467(19) Uani 1 1 d . . . . .
C12 C 0.1711(5) 0.0524(5) 0.4339(4) 0.067(3) Uani 1 1 d . . . . .
H12 H 0.1654 0.0105 0.4535 0.080 Uiso 1 1 calc R . . . .
C52 C 1.2984(5) 0.4105(5) 0.7740(4) 0.059(2) Uani 1 1 d . . . . .
C32 C 0.9174(5) 0.2827(5) 0.4462(4) 0.063(2) Uani 1 1 d . . . . .
H32 H 0.9419 0.3230 0.4364 0.075 Uiso 1 1 calc R . . . .
C61 C 1.2950(6) 0.0989(5) 0.7866(4) 0.065(3) Uani 1 1 d . . . . .
C54 C 1.1704(5) 0.4526(5) 0.7485(4) 0.058(2) Uani 1 1 d . . . . .
C16 C 0.4227(4) 0.2281(5) 0.4121(4) 0.056(2) Uani 1 1 d . . . . .
C13 C 0.1113(5) 0.0773(5) 0.3921(4) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.0657 0.0522 0.3833 0.067 Uiso 1 1 calc R . . . .
C18 C 0.5413(4) 0.1757(5) 0.4455(4) 0.056(2) Uani 1 1 d . . . . .
H18 H 0.5682 0.1362 0.4613 0.067 Uiso 1 1 calc R . . . .
C19 C 0.5398(5) 0.2858(5) 0.4087(4) 0.063(2) Uani 1 1 d . . . . .
H19 H 0.5664 0.3248 0.3989 0.075 Uiso 1 1 calc R . . . .
F22 F 1.0152(5) 0.1082(5) 0.6100(4) 0.145(3) Uani 1 1 d . . . . .
C3 C -0.0209(4) 0.2314(5) 0.2506(4) 0.059(2) Uani 1 1 d . . . . .
C53 C 1.2455(6) 0.4613(5) 0.7738(4) 0.066(3) Uani 1 1 d . . . . .
H53 H 1.2609 0.5040 0.7918 0.079 Uiso 1 1 calc R . . . .
C15 C 0.3384(4) 0.2317(5) 0.3996(4) 0.056(2) Uani 1 1 d . . . . .
H15A H 0.3208 0.2771 0.4105 0.068 Uiso 1 1 calc R . . . .
H15B H 0.3186 0.2232 0.3576 0.068 Uiso 1 1 calc R . . . .
F3 F 0.5963(6) 0.3454(6) 0.2737(5) 0.163(5) Uani 1 1 d . . . . .
F21 F 1.4051(4) 0.4725(6) 0.7653(5) 0.182(5) Uani 1 1 d . . . . .
C31 C 0.8396(5) 0.2803(6) 0.4378(5) 0.072(3) Uani 1 1 d . . . . .
H31 H 0.8120 0.3190 0.4208 0.086 Uiso 1 1 calc R . . . .
C34 C 0.9207(5) 0.1701(5) 0.4812(4) 0.060(2) Uani 1 1 d . . . . .
H34 H 0.9468 0.1298 0.4960 0.072 Uiso 1 1 calc R . . . .
C40 C 1.2113(5) 0.4038(5) 0.4393(4) 0.063(2) Uani 1 1 d . . . . .
H40 H 1.2176 0.4442 0.4177 0.075 Uiso 1 1 calc R . . . .
F6 F 0.6059(6) 0.0577(5) 0.2579(4) 0.167(5) Uani 1 1 d . . . . .
C35 C 0.8431(5) 0.1724(5) 0.4722(4) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.8170 0.1325 0.4807 0.075 Uiso 1 1 calc R . . . .
C41 C 1.2693(5) 0.3805(6) 0.4825(4) 0.067(3) Uani 1 1 d . . . . .
H41 H 1.3157 0.4046 0.4894 0.081 Uiso 1 1 calc R . . . .
C36 C 1.0440(4) 0.2289(5) 0.4821(4) 0.060(2) Uani 1 1 d . . . . .
H36A H 1.0619 0.2414 0.5237 0.072 Uiso 1 1 calc R . . . .
H36B H 1.0652 0.1836 0.4747 0.072 Uiso 1 1 calc R . . . .
F23 F 1.0911(7) 0.0261(4) 0.6266(4) 0.188(6) Uani 1 1 d . . . . .
C2 C -0.0304(6) 0.2339(7) 0.1832(4) 0.083(3) Uani 1 1 d . . . . .
H2A H 0.0011 0.2706 0.1718 0.125 Uiso 1 1 calc GR . . . .
H2B H -0.0831 0.2428 0.1662 0.125 Uiso 1 1 calc GR . . . .
H2C H -0.0150 0.1899 0.1687 0.125 Uiso 1 1 calc GR . . . .
C64 C 1.1380(5) 0.1354(5) 0.6572(4) 0.056(2) Uani 1 1 d . . . . .
C22 C 0.7228(5) 0.2041(6) 0.5700(4) 0.064(3) Uani 1 1 d . . . . .
C44 C 1.3232(4) 0.2995(5) 0.5578(4) 0.061(2) Uani 1 1 d . . . . .
C24 C 0.7127(5) 0.3247(6) 0.5498(5) 0.066(3) Uani 1 1 d . . . . .
C46 C 1.3990(5) 0.2386(6) 0.6345(4) 0.067(3) Uani 1 1 d . . . . .
C4 C -0.0703(5) 0.1748(6) 0.2715(5) 0.068(3) Uani 1 1 d . . . . .
C51 C 1.3786(6) 0.4274(6) 0.7981(5) 0.078(3) Uani 1 1 d . . . . .
C63 C 1.1889(4) 0.1023(4) 0.6997(3) 0.0455(19) Uani 1 1 d . . . . .
H63 H 1.1907 0.0536 0.7007 0.055 Uiso 1 1 calc R . . . .
C27 C 0.6648(5) 0.2533(7) 0.3179(5) 0.075(3) Uani 1 1 d . . . . .
F2 F 0.6363(7) 0.2858(6) 0.2154(3) 0.186(6) Uani 1 1 d . . . . .
F5 F 0.5821(7) 0.0320(5) 0.3393(6) 0.164(4) Uani 1 1 d . . . . .
F28 F 1.2374(6) 0.5378(5) 0.5575(5) 0.165(4) Uani 1 1 d . . . . .
C23 C 0.7296(6) 0.2708(6) 0.5873(4) 0.066(3) Uani 1 1 d . . . . .
H23 H 0.7471 0.2804 0.6277 0.080 Uiso 1 1 calc R . . . .
F4 F 0.6899(6) 0.0154(5) 0.3260(4) 0.168(5) Uani 1 1 d . . . . .
C29 C 0.6568(5) 0.1315(7) 0.3378(5) 0.077(3) Uani 1 1 d . . . . .
C47 C 1.4096(5) 0.2413(7) 0.7023(4) 0.080(3) Uani 1 1 d . . . . .
H47A H 1.3935 0.2862 0.7145 0.120 Uiso 1 1 calc GR . . . .
H47B H 1.4628 0.2342 0.7192 0.120 Uiso 1 1 calc GR . . . .
H47C H 1.3794 0.2053 0.7161 0.120 Uiso 1 1 calc GR . . . .
C58 C 1.1370(7) 0.4446(6) 0.5815(5) 0.084(3) Uani 1 1 d . . . . .
H58 H 1.1218 0.4839 0.5581 0.101 Uiso 1 1 calc R . . . .
C60 C 1.0040(9) 0.4046(8) 0.5598(5) 0.101(5) Uani 1 1 d . . . . .
C17 C 0.4627(5) 0.1753(5) 0.4370(4) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.4376 0.1367 0.4493 0.066 Uiso 1 1 calc R . . . .
C55 C 1.1189(6) 0.5129(5) 0.7482(5) 0.072(3) Uani 1 1 d . . . . .
C20 C 0.4639(5) 0.2878(5) 0.3991(4) 0.056(2) Uani 1 1 d . . . . .
H20 H 0.4379 0.3280 0.3838 0.067 Uiso 1 1 calc R . . . .
C57 C 1.2113(8) 0.4384(6) 0.6097(5) 0.090(4) Uani 1 1 d . . . . .
C1 C -0.0264(6) 0.3013(5) 0.2764(6) 0.078(3) Uani 1 1 d . . . . .
H1A H -0.0131 0.2986 0.3192 0.118 Uiso 1 1 calc GR . . . .
H1B H -0.0779 0.3185 0.2652 0.118 Uiso 1 1 calc GR . . . .
H1C H 0.0083 0.3325 0.2616 0.118 Uiso 1 1 calc GR . . . .
C5 C -0.1430(5) 0.1997(6) 0.2869(6) 0.086(4) Uani 1 1 d . . . . .
H5A H -0.1746 0.1603 0.2923 0.128 Uiso 1 1 calc GR . . . .
H5B H -0.1693 0.2286 0.2551 0.128 Uiso 1 1 calc GR . . . .
H5C H -0.1324 0.2264 0.3233 0.128 Uiso 1 1 calc GR . . . .
C37 C 1.0972(6) 0.4383(6) 0.3467(5) 0.087(3) Uani 1 1 d . . . . .
H37A H 1.0519 0.4446 0.3167 0.131 Uiso 1 1 calc GR . . . .
H37B H 1.1396 0.4263 0.3277 0.131 Uiso 1 1 calc GR . . . .
H37C H 1.1085 0.4809 0.3689 0.131 Uiso 1 1 calc GR . . . .
C49 C 1.4501(5) 0.2868(8) 0.6075(4) 0.089(4) Uani 1 1 d . . . . .
C65 C 1.0855(7) 0.0882(6) 0.6142(6) 0.088(4) Uani 1 1 d . . . . .
C59 C 1.0850(7) 0.3946(6) 0.5871(5) 0.076(3) Uani 1 1 d . . . . .
F29 F 1.2687(8) 0.5387(5) 0.6456(5) 0.205(6) Uani 1 1 d . . . . .
F12 F 0.7865(6) 0.4182(5) 0.5891(7) 0.196(6) Uani 1 1 d . . . . .
C14 C 0.2925(7) 0.0076(7) 0.5196(6) 0.100(4) Uani 1 1 d . . . . .
H14A H 0.2807 -0.0307 0.4921 0.150 Uiso 1 1 calc GR . . . .
H14B H 0.2528 0.0121 0.5430 0.150 Uiso 1 1 calc GR . . . .
H14C H 0.3406 -0.0011 0.5457 0.150 Uiso 1 1 calc GR . . . .
C28 C 0.6488(6) 0.1877(8) 0.3005(5) 0.083(4) Uani 1 1 d . . . . .
H28 H 0.6309 0.1798 0.2599 0.099 Uiso 1 1 calc R . . . .
C45 C 1.4000(7) 0.1619(7) 0.6143(6) 0.108(5) Uani 1 1 d . . . . .
H45A H 1.3570 0.1376 0.6249 0.162 Uiso 1 1 calc GR . . . .
H45B H 1.4468 0.1401 0.6336 0.162 Uiso 1 1 calc GR . . . .
H45C H 1.3969 0.1601 0.5717 0.162 Uiso 1 1 calc GR . . . .
C30 C 0.6391(10) 0.0609(11) 0.3128(8) 0.131(7) Uani 1 1 d . . . . .
C56 C 1.2637(10) 0.4984(7) 0.6045(6) 0.098(4) Uani 1 1 d . . . . .
F10 F 0.6980(12) 0.3976(5) 0.6291(6) 0.256(9) Uani 1 1 d . . . . .
C21 C 0.7485(8) 0.1510(7) 0.6161(5) 0.086(3) Uani 1 1 d . . . . .
C6 C -0.0846(6) 0.1141(7) 0.2303(6) 0.094(4) Uani 1 1 d . . . . .
H6A H -0.0383 0.1024 0.2162 0.141 Uiso 1 1 calc GR . . . .
H6B H -0.1240 0.1258 0.1969 0.141 Uiso 1 1 calc GR . . . .
H6C H -0.1008 0.0748 0.2512 0.141 Uiso 1 1 calc GR . . . .
C26 C 0.6516(9) 0.3115(10) 0.2694(6) 0.111(5) Uani 1 1 d . . . . .
C50 C 1.5187(6) 0.2542(11) 0.5894(6) 0.138(7) Uani 1 1 d . . . . .
H50A H 1.5092 0.2053 0.5817 0.207 Uiso 1 1 calc GR . . . .
H50B H 1.5623 0.2597 0.6210 0.207 Uiso 1 1 calc GR . . . .
H50C H 1.5289 0.2765 0.5538 0.207 Uiso 1 1 calc GR . . . .
C25 C 0.7195(9) 0.3993(8) 0.5766(7) 0.102(4) Uani 1 1 d . . . . .
C48 C 1.4713(7) 0.3521(8) 0.6431(5) 0.115(5) Uani 1 1 d . . . . .
H48A H 1.4981 0.3833 0.6209 0.172 Uiso 1 1 calc GR . . . .
H48B H 1.5039 0.3404 0.6804 0.172 Uiso 1 1 calc GR . . . .
H48C H 1.4257 0.3745 0.6509 0.172 Uiso 1 1 calc GR . . . .


_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 O12 2.404(6) . ?
Dy1 O17 2.335(6) . ?
Dy1 O11 2.404(6) . ?
Dy1 O2 2.354(6) 4_666 ?
Dy1 O13 2.392(6) . ?
Dy1 O14 2.328(6) . ?
Dy1 O16 2.324(6) . ?
Dy1 O15 2.401(7) . ?
Cu1 O6 2.017(7) . ?
Cu1 N3 1.987(6) . ?
Cu1 O5 2.253(7) . ?
Cu1 O7 2.242(7) . ?
Cu1 O8 2.002(7) . ?
Cu1 N4 1.992(7) . ?
F25 C61 1.354(12) . ?
O12 C62 1.221(10) . ?
O17 N5 1.313(8) . ?
O11 C64 1.225(10) . ?
O6 C22 1.275(12) . ?
O2 Dy1 2.354(6) 4_465 ?
O2 N2 1.307(8) . ?
F26 C61 1.290(12) . ?
N3 C18 1.340(11) . ?
N3 C19 1.351(12) . ?
O10 C38 1.399(10) . ?
O10 C36 1.414(11) . ?
F27 C61 1.315(11) . ?
O4 C10 1.371(9) . ?
O4 C15 1.436(11) . ?
O9 C39 1.381(10) . ?
O9 C37 1.399(12) . ?
O13 C54 1.228(10) . ?
O14 C52 1.283(11) . ?
N2 C7 1.331(11) . ?
N2 C3 1.510(10) . ?
O3 C11 1.347(10) . ?
O3 C14 1.419(12) . ?
F20 C51 1.303(12) . ?
N1 O1 1.254(9) . ?
N1 C7 1.384(10) . ?
N1 C4 1.499(12) . ?
O5 C24 1.245(12) . ?
O7 C29 1.247(12) . ?
O16 C59 1.297(13) . ?
O15 C57 1.268(14) . ?
O8 C27 1.222(13) . ?
F18 C55 1.320(13) . ?
N4 C31 1.297(12) . ?
N4 C35 1.345(12) . ?
F14 C60 1.268(17) . ?
N5 C44 1.339(12) . ?
N5 C46 1.487(11) . ?
N6 O18 1.251(10) . ?
N6 C44 1.394(11) . ?
N6 C49 1.506(13) . ?
F15 C60 1.406(15) . ?
F8 C21 1.337(13) . ?
C7 C8 1.434(11) . ?
C10 C9 1.385(12) . ?
C10 C11 1.392(12) . ?
C43 C38 1.385(12) . ?
C43 C42 1.407(12) . ?
F24 C65 1.307(15) . ?
F9 C21 1.329(14) . ?
F7 C21 1.289(15) . ?
F1 C26 1.313(14) . ?
C9 C8 1.405(11) . ?
F17 C55 1.326(12) . ?
F30 C56 1.333(17) . ?
C38 C39 1.372(13) . ?
F11 C25 1.227(15) . ?
F19 C51 1.348(14) . ?
C11 C12 1.378(12) . ?
C39 C40 1.369(12) . ?
F16 C55 1.311(12) . ?
C62 C61 1.547(13) . ?
C62 C63 1.432(12) . ?
C33 C32 1.377(13) . ?
C33 C34 1.362(13) . ?
C33 C36 1.512(11) . ?
C42 C41 1.367(14) . ?
C42 C44 1.426(13) . ?
F13 C60 1.348(14) . ?
C8 C13 1.389(12) . ?
C12 C13 1.402(12) . ?
C52 C53 1.377(13) . ?
C52 C51 1.493(13) . ?
C32 C31 1.386(12) . ?
C54 C53 1.389(13) . ?
C54 C55 1.499(14) . ?
C16 C15 1.501(11) . ?
C16 C17 1.329(13) . ?
C16 C20 1.444(12) . ?
C18 C17 1.398(11) . ?
C19 C20 1.351(12) . ?
F22 C65 1.317(15) . ?
C3 C2 1.543(14) . ?
C3 C4 1.550(14) . ?
C3 C1 1.500(14) . ?
F3 C26 1.22(2) . ?
F21 C51 1.310(13) . ?
C34 C35 1.381(12) . ?
C40 C41 1.390(13) . ?
F6 C30 1.308(17) . ?
F23 C65 1.247(13) . ?
C64 C63 1.380(12) . ?
C64 C65 1.550(14) . ?
C22 C23 1.362(14) . ?
C22 C21 1.501(15) . ?
C24 C23 1.364(15) . ?
C24 C25 1.580(18) . ?
C46 C47 1.549(14) . ?
C46 C49 1.530(15) . ?
C46 C45 1.570(17) . ?
C4 C5 1.505(13) . ?
C4 C6 1.514(15) . ?
C27 C28 1.356(17) . ?
C27 C26 1.586(19) . ?
F2 C26 1.331(17) . ?
F5 C30 1.41(2) . ?
F28 C56 1.349(16) . ?
F4 C30 1.275(16) . ?
C29 C28 1.389(17) . ?
C29 C30 1.51(2) . ?
C58 C57 1.389(17) . ?
C58 C59 1.379(16) . ?
C60 C59 1.500(17) . ?
C57 C56 1.525(18) . ?
C49 C50 1.521(16) . ?
C49 C48 1.529(19) . ?
F29 C56 1.227(15) . ?
F12 C25 1.250(17) . ?
F10 C25 1.343(18) . ?

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
O17 Dy1 O12 77.2(2) . . ?
O17 Dy1 O11 70.55(19) . . ?
O17 Dy1 O2 140.4(2) . 4_666 ?
O17 Dy1 O13 148.1(2) . . ?
O17 Dy1 O15 73.5(2) . . ?
O11 Dy1 O12 73.1(2) . . ?
O2 Dy1 O12 70.81(19) 4_666 . ?
O2 Dy1 O11 78.18(19) 4_666 . ?
O2 Dy1 O13 71.5(2) 4_666 . ?
O2 Dy1 O15 146.0(2) 4_666 . ?
O13 Dy1 O12 127.7(2) . . ?
O13 Dy1 O11 130.89(19) . . ?
O13 Dy1 O15 74.6(2) . . ?
O14 Dy1 O12 76.1(2) . . ?
O14 Dy1 O17 98.2(2) . . ?
O14 Dy1 O11 148.9(2) . . ?
O14 Dy1 O2 96.2(2) . 4_666 ?
O14 Dy1 O13 73.4(2) . . ?
O14 Dy1 O15 71.2(2) . . ?
O16 Dy1 O12 147.5(2) . . ?
O16 Dy1 O17 95.3(2) . . ?
O16 Dy1 O11 74.6(2) . . ?
O16 Dy1 O2 99.2(2) . 4_666 ?
O16 Dy1 O13 73.3(2) . . ?
O16 Dy1 O14 136.3(2) . . ?
O16 Dy1 O15 73.4(2) . . ?
O15 Dy1 O12 131.7(2) . . ?
O15 Dy1 O11 128.5(2) . . ?
O6 Cu1 O5 87.0(3) . . ?
O6 Cu1 O7 91.9(3) . . ?
N3 Cu1 O6 92.1(3) . . ?
N3 Cu1 O5 87.9(3) . . ?
N3 Cu1 O7 88.0(3) . . ?
N3 Cu1 O8 89.8(3) . . ?
N3 Cu1 N4 178.5(3) . . ?
O7 Cu1 O5 175.7(2) . . ?
O8 Cu1 O6 177.9(3) . . ?
O8 Cu1 O5 94.1(3) . . ?
O8 Cu1 O7 87.2(3) . . ?
N4 Cu1 O6 89.4(3) . . ?
N4 Cu1 O5 92.4(3) . . ?
N4 Cu1 O7 91.7(3) . . ?
N4 Cu1 O8 88.7(3) . . ?
C62 O12 Dy1 132.9(6) . . ?
N5 O17 Dy1 135.7(5) . . ?
C64 O11 Dy1 133.6(5) . . ?
C22 O6 Cu1 124.5(6) . . ?
N2 O2 Dy1 135.0(5) . 4_465 ?
C18 N3 Cu1 120.7(6) . . ?
C18 N3 C19 118.2(7) . . ?
C19 N3 Cu1 121.2(6) . . ?
C38 O10 C36 119.4(6) . . ?
C10 O4 C15 119.1(6) . . ?
C39 O9 C37 116.5(7) . . ?
C54 O13 Dy1 132.0(6) . . ?
C52 O14 Dy1 131.4(5) . . ?
O2 N2 C7 126.9(6) . . ?
O2 N2 C3 120.0(7) . . ?
C7 N2 C3 112.1(7) . . ?
C11 O3 C14 118.3(7) . . ?
O1 N1 C7 126.3(7) . . ?
O1 N1 C4 121.6(6) . . ?
C7 N1 C4 111.7(7) . . ?
C24 O5 Cu1 119.9(7) . . ?
C29 O7 Cu1 120.1(7) . . ?
C59 O16 Dy1 132.8(7) . . ?
C57 O15 Dy1 130.5(8) . . ?
C27 O8 Cu1 125.8(8) . . ?
C31 N4 Cu1 121.9(6) . . ?
C31 N4 C35 116.6(8) . . ?
C35 N4 Cu1 121.5(6) . . ?
O17 N5 C44 124.5(7) . . ?
O17 N5 C46 121.8(8) . . ?
C44 N5 C46 113.1(7) . . ?
O18 N6 C44 126.5(8) . . ?
O18 N6 C49 122.5(7) . . ?
C44 N6 C49 110.7(8) . . ?
N2 C7 N1 107.6(7) . . ?
N2 C7 C8 128.5(7) . . ?
N1 C7 C8 123.8(8) . . ?
O4 C10 C9 126.2(8) . . ?
O4 C10 C11 112.8(7) . . ?
C9 C10 C11 121.0(8) . . ?
C38 C43 C42 118.9(8) . . ?
C10 C9 C8 120.2(8) . . ?
C43 C38 O10 124.3(8) . . ?
C39 C38 O10 114.3(7) . . ?
C39 C38 C43 121.4(8) . . ?
O3 C11 C10 115.7(7) . . ?
O3 C11 C12 125.4(8) . . ?
C12 C11 C10 118.8(8) . . ?
C38 C39 O9 116.2(8) . . ?
C40 C39 O9 124.0(9) . . ?
C40 C39 C38 119.8(8) . . ?
O12 C62 C61 114.4(8) . . ?
O12 C62 C63 130.1(8) . . ?
C63 C62 C61 115.4(8) . . ?
C32 C33 C36 121.4(8) . . ?
C34 C33 C32 117.3(8) . . ?
C34 C33 C36 121.2(9) . . ?
C43 C42 C44 121.0(9) . . ?
C41 C42 C43 118.7(8) . . ?
C41 C42 C44 120.3(8) . . ?
C9 C8 C7 121.6(8) . . ?
C13 C8 C7 119.4(7) . . ?
C13 C8 C9 118.9(7) . . ?
C11 C12 C13 121.1(9) . . ?
O14 C52 C53 127.4(8) . . ?
O14 C52 C51 114.5(8) . . ?
C53 C52 C51 118.1(9) . . ?
C33 C32 C31 119.8(9) . . ?
F25 C61 C62 113.1(8) . . ?
F26 C61 F25 109.5(8) . . ?
F26 C61 F27 107.4(9) . . ?
F26 C61 C62 111.5(8) . . ?
F27 C61 F25 104.5(8) . . ?
F27 C61 C62 110.6(8) . . ?
O13 C54 C53 127.8(9) . . ?
O13 C54 C55 114.5(8) . . ?
C53 C54 C55 117.7(9) . . ?
C17 C16 C15 125.1(9) . . ?
C17 C16 C20 117.0(7) . . ?
C20 C16 C15 117.8(8) . . ?
C8 C13 C12 120.0(8) . . ?
N3 C18 C17 121.6(8) . . ?
N3 C19 C20 122.5(9) . . ?
N2 C3 C2 109.7(8) . . ?
N2 C3 C4 100.6(7) . . ?
C2 C3 C4 112.0(8) . . ?
C1 C3 N2 105.6(7) . . ?
C1 C3 C2 111.8(9) . . ?
C1 C3 C4 116.1(9) . . ?
C52 C53 C54 122.7(9) . . ?
O4 C15 C16 104.6(7) . . ?
N4 C31 C32 123.4(9) . . ?
C33 C34 C35 119.0(9) . . ?
C39 C40 C41 119.3(9) . . ?
N4 C35 C34 123.7(9) . . ?
C42 C41 C40 121.8(9) . . ?
O10 C36 C33 106.5(7) . . ?
O11 C64 C63 130.2(8) . . ?
O11 C64 C65 114.1(8) . . ?
C63 C64 C65 115.7(9) . . ?
O6 C22 C23 130.8(9) . . ?
O6 C22 C21 112.5(10) . . ?
C23 C22 C21 116.7(10) . . ?
N5 C44 N6 107.1(8) . . ?
N5 C44 C42 129.9(8) . . ?
N6 C44 C42 123.1(9) . . ?
O5 C24 C23 130.8(11) . . ?
O5 C24 C25 111.5(10) . . ?
C23 C24 C25 117.7(10) . . ?
N5 C46 C47 110.2(8) . . ?
N5 C46 C49 101.1(8) . . ?
N5 C46 C45 105.5(7) . . ?
C47 C46 C45 109.2(10) . . ?
C49 C46 C47 115.0(9) . . ?
C49 C46 C45 115.0(10) . . ?
N1 C4 C3 99.7(7) . . ?
N1 C4 C5 110.1(9) . . ?
N1 C4 C6 107.4(9) . . ?
C5 C4 C3 115.0(9) . . ?
C5 C4 C6 110.2(9) . . ?
C6 C4 C3 113.8(9) . . ?
F20 C51 F19 104.7(9) . . ?
F20 C51 C52 115.6(9) . . ?
F20 C51 F21 107.8(11) . . ?
F19 C51 C52 111.5(10) . . ?
F21 C51 F19 105.2(11) . . ?
F21 C51 C52 111.4(9) . . ?
C64 C63 C62 119.9(8) . . ?
O8 C27 C28 131.2(11) . . ?
O8 C27 C26 110.9(12) . . ?
C28 C27 C26 117.8(12) . . ?
C22 C23 C24 123.3(10) . . ?
O7 C29 C28 127.7(11) . . ?
O7 C29 C30 112.8(13) . . ?
C28 C29 C30 119.4(12) . . ?
C59 C58 C57 120.8(11) . . ?
F14 C60 F15 107.7(11) . . ?
F14 C60 F13 111.7(15) . . ?
F14 C60 C59 117.6(11) . . ?
F15 C60 C59 107.7(13) . . ?
F13 C60 F15 101.8(11) . . ?
F13 C60 C59 109.2(11) . . ?
C16 C17 C18 121.1(9) . . ?
F18 C55 F17 104.0(9) . . ?
F18 C55 C54 112.4(9) . . ?
F17 C55 C54 112.0(9) . . ?
F16 C55 F18 103.7(10) . . ?
F16 C55 F17 108.6(10) . . ?
F16 C55 C54 115.3(9) . . ?
C19 C20 C16 119.4(8) . . ?
O15 C57 C58 129.7(12) . . ?
O15 C57 C56 112.9(13) . . ?
C58 C57 C56 117.2(12) . . ?
N6 C49 C46 101.1(7) . . ?
N6 C49 C50 107.7(9) . . ?
N6 C49 C48 106.0(11) . . ?
C50 C49 C46 116.1(13) . . ?
C50 C49 C48 111.1(11) . . ?
C48 C49 C46 113.7(9) . . ?
F24 C65 F22 101.9(10) . . ?
F24 C65 C64 110.6(10) . . ?
F22 C65 C64 110.0(11) . . ?
F23 C65 F24 109.3(13) . . ?
F23 C65 F22 110.0(12) . . ?
F23 C65 C64 114.4(10) . . ?
O16 C59 C58 128.1(11) . . ?
O16 C59 C60 112.0(12) . . ?
C58 C59 C60 120.0(12) . . ?
C27 C28 C29 124.5(10) . . ?
F6 C30 F5 99.2(15) . . ?
F6 C30 C29 116.6(16) . . ?
F5 C30 C29 108.6(12) . . ?
F4 C30 F6 112.6(13) . . ?
F4 C30 F5 99.7(18) . . ?
F4 C30 C29 116.8(13) . . ?
F30 C56 F28 103.5(12) . . ?
F30 C56 C57 111.0(12) . . ?
F28 C56 C57 111.6(13) . . ?
F29 C56 F30 113.8(15) . . ?
F29 C56 F28 103.2(13) . . ?
F29 C56 C57 113.0(12) . . ?
F8 C21 C22 115.5(10) . . ?
F9 C21 F8 105.9(11) . . ?
F9 C21 C22 110.9(10) . . ?
F7 C21 F8 106.5(11) . . ?
F7 C21 F9 105.4(11) . . ?
F7 C21 C22 112.0(11) . . ?
F1 C26 C27 110.7(11) . . ?
F1 C26 F2 107.0(12) . . ?
F3 C26 F1 112.1(17) . . ?
F3 C26 C27 110.4(12) . . ?
F3 C26 F2 104.3(13) . . ?
F2 C26 C27 112.1(15) . . ?
F11 C25 C24 118.0(11) . . ?
F11 C25 F12 109.9(15) . . ?
F11 C25 F10 104.4(15) . . ?
F12 C25 C24 111.5(13) . . ?
F12 C25 F10 103.0(14) . . ?
F10 C25 C24 108.7(13) . . ?

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

data_Tb
_audit_block_doi                 10.5517/ccdc.csd.cc29gj4g
_database_code_depnum_ccdc_archive 'CCDC 2129115'
loop_
_audit_author_name
_audit_author_address
'Dong HuiYang'
;ZSTU
China
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_audit_creation_date             2019-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H53 Cu F30 N6 O18 Tb'
_chemical_formula_sum            'C65 H53 Cu F30 N6 O18 Tb'
_chemical_formula_weight         1998.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.0730(14)
_cell_length_b                   19.5641(15)
_cell_length_c                   23.334(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.406(2)
_cell_angle_gamma                90
_cell_volume                     8114.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9615
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.3334
_exptl_absorpt_correction_T_min  0.2614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1371 before and 0.0618 after correction. The Ratio of minimum to maximum transmission is 0.7840. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3972
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.1063
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59016
_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         27.503
_diffrn_reflns_theta_min         2.058
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9587
_reflns_number_total             18587
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         18587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.018
_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)+(0.0784P)²+14.7617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.2042
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C54(H54), C12(H12), C19(H19), C13(H13), C18(H18), C35(H35), C57(H57),
 C32(H32), C56(H56), C44(H44), C31(H31), C33(H33), C17(H17), C39(H39), C49(H49),
  C20(H20), C28(H28), C23(H23)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C62(H62A,H62B,H62C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C),
 C14(H14A,H14B,H14C), C58(H58A,H58B,H58C), C2(H2A,H2B,H2C), C65(H65A,H65B,H65C),
  C64(H64A,H64B,H64C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb -0.19041(2) 0.70118(2) 0.30906(2) 0.04724(12) Uani 1 1 d . . . . .
Cu1 Cu 0.30893(5) 0.77158(5) 0.55685(4) 0.0521(3) Uani 1 1 d . . . . .
O12 O -0.2472(2) 0.7968(3) 0.2529(2) 0.0478(11) Uani 1 1 d . . . . .
O11 O -0.1290(3) 0.8021(3) 0.3518(2) 0.0504(12) Uani 1 1 d . . . . .
O16 O -0.2873(3) 0.6505(3) 0.2423(2) 0.0560(13) Uani 1 1 d . . . . .
O2 O 0.8844(2) 0.7687(2) 0.7396(2) 0.0484(12) Uani 1 1 d . . . . .
F2 F -0.2720(3) 0.9647(2) 0.2062(2) 0.0794(15) Uani 1 1 d . . . . .
O15 O -0.1403(3) 0.5993(2) 0.2755(2) 0.0521(13) Uani 1 1 d . . . . .
O18 O -0.2634(2) 0.7514(3) 0.3714(2) 0.0501(12) Uani 1 1 d . . . . .
N2 N 0.9437(3) 0.7952(3) 0.7234(2) 0.0438(13) Uani 1 1 d . . . . .
O9 O -0.0670(3) 0.7211(3) 0.5547(2) 0.0613(15) Uani 1 1 d . . . . .
F1 F -0.3605(3) 0.9028(3) 0.2275(3) 0.0919(18) Uani 1 1 d . . . . .
N3 N 0.4210(3) 0.7696(3) 0.5673(3) 0.0501(15) Uani 1 1 d . . . . .
O8 O 0.3005(3) 0.8216(3) 0.4801(2) 0.0626(15) Uani 1 1 d . . . . .
O10 O -0.0862(3) 0.6154(3) 0.6140(2) 0.0640(15) Uani 1 1 d . . . . .
F3 F -0.3037(3) 0.8732(3) 0.1602(2) 0.0849(16) Uani 1 1 d . . . . .
O14 O -0.2422(3) 0.6088(3) 0.3566(2) 0.0670(15) Uani 1 1 d . . . . .
O13 O -0.0966(3) 0.6630(3) 0.3842(2) 0.0623(14) Uani 1 1 d . . . . .
O4 O 0.6861(3) 0.8204(3) 0.5650(2) 0.0655(16) Uani 1 1 d . . . . .
F5 F -0.4252(3) 0.6223(3) 0.1943(3) 0.0971(19) Uani 1 1 d . . . . .
N1 N 1.0177(3) 0.8485(3) 0.6741(3) 0.0554(16) Uani 1 1 d . . . . .
O1 O 1.0411(3) 0.8825(3) 0.6349(3) 0.0735(17) Uani 1 1 d . . . . .
O3 O 0.7022(3) 0.9307(3) 0.5125(3) 0.0723(17) Uani 1 1 d . . . . .
O6 O 0.3140(3) 0.7233(3) 0.6336(2) 0.0683(16) Uani 1 1 d . . . . .
F30 F 0.2235(4) 0.8246(3) 0.3312(2) 0.106(2) Uani 1 1 d . . . . .
F7 F -0.0549(3) 0.5031(3) 0.2371(3) 0.110(2) Uani 1 1 d . . . . .
N4 N 0.1974(3) 0.7733(4) 0.5481(3) 0.0561(17) Uani 1 1 d . . . . .
O7 O 0.3060(3) 0.6738(3) 0.5043(2) 0.0661(15) Uani 1 1 d . . . . .
O5 O 0.3189(3) 0.8700(3) 0.6073(3) 0.0736(17) Uani 1 1 d . . . . .
C7 C 0.9436(4) 0.8349(4) 0.6773(3) 0.0462(17) Uani 1 1 d . . . . .
F18 F 0.0397(3) 0.6455(4) 0.4390(3) 0.112(2) Uani 1 1 d . . . . .
N6 N -0.3980(3) 0.6915(4) 0.4467(3) 0.071(2) Uani 1 1 d . . . . .
N5 N -0.3234(3) 0.7340(3) 0.3917(3) 0.0539(16) Uani 1 1 d . . . . .
F8 F -0.0993(4) 0.4606(3) 0.3048(3) 0.121(2) Uani 1 1 d . . . . .
F29 F 0.1998(5) 0.8884(4) 0.3991(3) 0.152(3) Uani 1 1 d . . . . .
C9 C 0.8125(4) 0.8258(4) 0.6235(3) 0.0465(17) Uani 1 1 d . . . . .
H9 H 0.8066 0.7852 0.6430 0.056 Uiso 1 1 calc R . . . .
C8 C 0.8799(4) 0.8613(3) 0.6361(3) 0.0439(16) Uani 1 1 d . . . . .
C43 C -0.1712(4) 0.5474(4) 0.2516(3) 0.0515(18) Uani 1 1 d . . . . .
C52 C -0.1363(4) 0.6905(4) 0.5389(3) 0.0491(18) Uani 1 1 d . . . . .
O17 O -0.4215(3) 0.6635(4) 0.4888(3) 0.094(2) Uani 1 1 d . . . . .
F16 F -0.0014(4) 0.5780(4) 0.4977(3) 0.128(3) Uani 1 1 d . . . . .
F24 F 0.2876(4) 0.6534(4) 0.7275(2) 0.122(2) Uani 1 1 d . . . . .
C54 C -0.1930(3) 0.7132(4) 0.4951(3) 0.0457(17) Uani 1 1 d . . . . .
H54 H -0.1859 0.7514 0.4731 0.055 Uiso 1 1 calc R . . . .
C12 C 0.8288(5) 0.9469(4) 0.5661(4) 0.065(2) Uani 1 1 d . . . . .
H12 H 0.8345 0.9879 0.5473 0.078 Uiso 1 1 calc R . . . .
F14 F -0.0960(5) 0.9036(4) 0.4368(3) 0.146(3) Uani 1 1 d . . . . .
C19 C 0.4590(4) 0.8239(4) 0.5535(3) 0.0536(19) Uani 1 1 d . . . . .
H19 H 0.4325 0.8624 0.5381 0.064 Uiso 1 1 calc R . . . .
C53 C -0.1460(4) 0.6324(4) 0.5716(3) 0.0516(18) Uani 1 1 d . . . . .
C13 C 0.8878(4) 0.9217(4) 0.6078(3) 0.0546(19) Uani 1 1 d . . . . .
H13 H 0.9326 0.9460 0.6164 0.065 Uiso 1 1 calc R . . . .
C18 C 0.4604(4) 0.7141(4) 0.5904(4) 0.062(2) Uani 1 1 d . . . . .
H18 H 0.4341 0.6757 0.5990 0.075 Uiso 1 1 calc R . . . .
C10 C 0.7539(4) 0.8503(4) 0.5821(3) 0.0508(18) Uani 1 1 d . . . . .
C45 C -0.2984(4) 0.5885(4) 0.2245(3) 0.055(2) Uani 1 1 d . . . . .
C38 C -0.1382(4) 0.8647(4) 0.3416(3) 0.0540(19) Uani 1 1 d . . . . .
C41 C -0.2940(5) 0.9013(4) 0.2130(4) 0.059(2) Uani 1 1 d . . . . .
C40 C -0.2391(4) 0.8598(4) 0.2574(3) 0.0493(18) Uani 1 1 d . . . . .
C55 C -0.2612(4) 0.6776(4) 0.4845(3) 0.054(2) Uani 1 1 d . . . . .
C35 C 0.0819(4) 0.7175(4) 0.5549(3) 0.057(2) Uani 1 1 d . . . . .
H35 H 0.0577 0.6787 0.5653 0.068 Uiso 1 1 calc R . . . .
C57 C -0.2119(4) 0.5967(4) 0.5597(3) 0.057(2) Uani 1 1 d . . . . .
H57 H -0.2180 0.5572 0.5805 0.069 Uiso 1 1 calc R . . . .
C32 C 0.1580(4) 0.8285(5) 0.5279(4) 0.059(2) Uani 1 1 d . . . . .
H32 H 0.1838 0.8674 0.5198 0.071 Uiso 1 1 calc R . . . .
C34 C 0.0405(4) 0.7739(4) 0.5314(3) 0.0530(19) Uani 1 1 d . . . . .
F11 F -0.3290(5) 0.5215(4) 0.4046(4) 0.140(3) Uani 1 1 d . . . . .
C11 C 0.7623(4) 0.9113(4) 0.5527(4) 0.057(2) Uani 1 1 d . . . . .
C3 C 1.0700(4) 0.8246(5) 0.7280(4) 0.062(2) Uani 1 1 d . . . . .
F6 F -0.3868(4) 0.5447(4) 0.1474(4) 0.153(4) Uani 1 1 d . . . . .
C60 C -0.3989(4) 0.7623(5) 0.3646(4) 0.069(2) Uani 1 1 d . . . . .
F20 F 0.3173(4) 0.5561(4) 0.4509(3) 0.135(3) Uani 1 1 d . . . . .
C56 C -0.2701(4) 0.6196(5) 0.5163(3) 0.062(2) Uani 1 1 d . . . . .
H56 H -0.3152 0.5956 0.5088 0.074 Uiso 1 1 calc R . . . .
F9 F -0.1453(4) 0.4364(3) 0.2180(4) 0.164(4) Uani 1 1 d . . . . .
C44 C -0.2465(5) 0.5380(4) 0.2266(4) 0.064(2) Uani 1 1 d . . . . .
H44 H -0.2618 0.4956 0.2107 0.076 Uiso 1 1 calc R . . . .
C4 C 1.0211(4) 0.7690(4) 0.7496(4) 0.055(2) Uani 1 1 d . . . . .
C31 C 0.1593(4) 0.7195(4) 0.5624(4) 0.060(2) Uani 1 1 d . . . . .
H31 H 0.1863 0.6814 0.5783 0.072 Uiso 1 1 calc R . . . .
C33 C 0.0799(4) 0.8301(5) 0.5185(3) 0.058(2) Uani 1 1 d . . . . .
H33 H 0.0543 0.8693 0.5035 0.070 Uiso 1 1 calc R . . . .
C15 C 0.6621(4) 0.7691(4) 0.6003(4) 0.0545(19) Uani 1 1 d . . . . .
H15A H 0.6806 0.7787 0.6412 0.065 Uiso 1 1 calc R . . . .
H15B H 0.6810 0.7248 0.5910 0.065 Uiso 1 1 calc R . . . .
C27 C 0.2776(4) 0.7959(5) 0.4301(4) 0.061(2) Uani 1 1 d . . . . .
F15 F -0.0906(5) 0.9732(3) 0.3721(4) 0.195(5) Uani 1 1 d . . . . .
C59 C -0.3235(4) 0.7020(5) 0.4411(3) 0.057(2) Uani 1 1 d . . . . .
C16 C 0.5771(4) 0.7694(4) 0.5878(3) 0.0539(19) Uani 1 1 d . . . . .
F28 F 0.3072(5) 0.8889(4) 0.3769(3) 0.142(3) Uani 1 1 d . . . . .
F13 F -0.0164(4) 0.8924(4) 0.3892(4) 0.158(3) Uani 1 1 d . . . . .
F17 F 0.0208(5) 0.5386(5) 0.4183(4) 0.182(4) Uani 1 1 d . . . . .
C17 C 0.5371(4) 0.7126(4) 0.6015(4) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.5625 0.6740 0.6181 0.071 Uiso 1 1 calc R . . . .
C36 C -0.0444(4) 0.7715(4) 0.5181(3) 0.0539(19) Uani 1 1 d . . . . .
H36A H -0.0652 0.8156 0.5257 0.065 Uiso 1 1 calc R . . . .
H36B H -0.0619 0.7598 0.4776 0.065 Uiso 1 1 calc R . . . .
C39 C -0.1897(4) 0.8963(4) 0.2988(3) 0.0514(19) Uani 1 1 d . . . . .
H39 H -0.1914 0.9439 0.2977 0.062 Uiso 1 1 calc R . . . .
F22 F 0.4033(5) 0.6544(5) 0.7257(4) 0.184(5) Uani 1 1 d . . . . .
F26 F 0.3945(5) 0.9426(4) 0.7403(3) 0.175(4) Uani 1 1 d . . . . .
F4 F -0.4045(4) 0.5251(5) 0.2307(5) 0.192(5) Uani 1 1 d . . . . .
F10 F -0.2382(5) 0.4633(4) 0.4415(4) 0.177(4) Uani 1 1 d . . . . .
C21 C 0.3588(9) 0.9378(9) 0.6865(7) 0.137(6) Uani 1 1 d . . . . .
C63 C -0.4512(4) 0.7145(6) 0.3922(4) 0.083(3) Uani 1 1 d . . . . .
C5 C 1.0276(5) 0.6995(4) 0.7231(5) 0.076(3) Uani 1 1 d . . . . .
H5A H 0.9920 0.6689 0.7354 0.115 Uiso 1 1 calc GR . . . .
H5B H 1.0776 0.6822 0.7355 0.115 Uiso 1 1 calc GR . . . .
H5C H 1.0173 0.7033 0.6814 0.115 Uiso 1 1 calc GR . . . .
C42 C -0.1189(5) 0.4856(5) 0.2516(4) 0.072(3) Uani 1 1 d . . . . .
C49 C -0.1371(6) 0.5558(5) 0.4168(4) 0.081(3) Uani 1 1 d . . . . .
H49 H -0.1217 0.5174 0.4393 0.097 Uiso 1 1 calc R . . . .
C50 C -0.2107(6) 0.5604(5) 0.3893(4) 0.076(3) Uani 1 1 d . . . . .
C20 C 0.5360(4) 0.8244(4) 0.5614(3) 0.058(2) Uani 1 1 d . . . . .
H20 H 0.5607 0.8618 0.5489 0.069 Uiso 1 1 calc R . . . .
F23 F 0.3617(6) 0.7181(5) 0.7838(3) 0.188(5) Uani 1 1 d . . . . .
C28 C 0.2700(5) 0.7297(5) 0.4130(4) 0.069(2) Uani 1 1 d . . . . .
H28 H 0.2526 0.7205 0.3738 0.083 Uiso 1 1 calc R . . . .
C62 C -0.4099(5) 0.7581(5) 0.2985(4) 0.078(3) Uani 1 1 d . . . . .
H62A H -0.3798 0.7924 0.2843 0.117 Uiso 1 1 calc GR . . . .
H62B H -0.4620 0.7655 0.2822 0.117 Uiso 1 1 calc GR . . . .
H62C H -0.3949 0.7137 0.2874 0.117 Uiso 1 1 calc GR . . . .
C6 C 1.0289(5) 0.7657(5) 0.8158(4) 0.082(3) Uani 1 1 d . . . . .
H6A H 1.0137 0.8085 0.8301 0.123 Uiso 1 1 calc GR . . . .
H6B H 1.0805 0.7567 0.8329 0.123 Uiso 1 1 calc GR . . . .
H6C H 0.9977 0.7297 0.8261 0.123 Uiso 1 1 calc GR . . . .
C1 C 1.1428(4) 0.7984(5) 0.7115(5) 0.092(3) Uani 1 1 d . . . . .
H1A H 1.1312 0.7678 0.6790 0.138 Uiso 1 1 calc GR . . . .
H1B H 1.1717 0.7746 0.7441 0.138 Uiso 1 1 calc GR . . . .
H1C H 1.1715 0.8363 0.7011 0.138 Uiso 1 1 calc GR . . . .
C22 C 0.3423(5) 0.8692(6) 0.6607(4) 0.075(3) Uani 1 1 d . . . . .
C29 C 0.2866(4) 0.6745(5) 0.4509(4) 0.065(2) Uani 1 1 d . . . . .
C46 C -0.3781(5) 0.5701(5) 0.2006(5) 0.079(3) Uani 1 1 d . . . . .
C14 C 0.7063(6) 0.9925(5) 0.4811(4) 0.095(4) Uani 1 1 d . . . . .
H14A H 0.6600 0.9993 0.4543 0.142 Uiso 1 1 calc GR . . . .
H14B H 0.7471 0.9897 0.4599 0.142 Uiso 1 1 calc GR . . . .
H14C H 0.7147 1.0302 0.5078 0.142 Uiso 1 1 calc GR . . . .
C24 C 0.3357(4) 0.7484(6) 0.6826(4) 0.076(3) Uani 1 1 d . . . . .
C48 C -0.0856(6) 0.6055(5) 0.4122(4) 0.071(3) Uani 1 1 d . . . . .
C58 C -0.0978(5) 0.5623(5) 0.6527(4) 0.079(3) Uani 1 1 d . . . . .
H58A H -0.1105 0.5209 0.6311 0.118 Uiso 1 1 calc GR . . . .
H58B H -0.1380 0.5747 0.6725 0.118 Uiso 1 1 calc GR . . . .
H58C H -0.0526 0.5554 0.6808 0.118 Uiso 1 1 calc GR . . . .
C37 C -0.0873(7) 0.9112(5) 0.3839(5) 0.094(4) Uani 1 1 d . . . . .
C23 C 0.3531(5) 0.8144(6) 0.6990(4) 0.082(3) Uani 1 1 d . . . . .
H23 H 0.3731 0.8230 0.7379 0.098 Uiso 1 1 calc R . . . .
C2 C 1.0842(5) 0.8879(5) 0.7681(4) 0.092(3) Uani 1 1 d . . . . .
H2A H 1.1047 0.9241 0.7481 0.138 Uiso 1 1 calc GR . . . .
H2B H 1.1191 0.8763 0.8028 0.138 Uiso 1 1 calc GR . . . .
H2C H 1.0376 0.9026 0.7784 0.138 Uiso 1 1 calc GR . . . .
F27 F 0.3087(5) 0.9824(5) 0.6754(3) 0.184(5) Uani 1 1 d . . . . .
C47 C -0.0069(8) 0.5921(6) 0.4406(5) 0.101(4) Uani 1 1 d . . . . .
C25 C 0.3472(8) 0.6922(8) 0.7292(5) 0.110(5) Uani 1 1 d . . . . .
C26 C 0.2537(7) 0.8490(6) 0.3839(4) 0.088(3) Uani 1 1 d . . . . .
F12 F -0.2721(7) 0.4624(5) 0.3519(4) 0.226(6) Uani 1 1 d . . . . .
F21 F 0.2125(5) 0.5818(4) 0.4122(6) 0.222(7) Uani 1 1 d . . . . .
C65 C -0.4726(6) 0.6481(6) 0.3582(4) 0.113(4) Uani 1 1 d . . . . .
H65A H -0.4279 0.6260 0.3508 0.169 Uiso 1 1 calc GR . . . .
H65B H -0.5049 0.6585 0.3219 0.169 Uiso 1 1 calc GR . . . .
H65C H -0.4985 0.6184 0.3807 0.169 Uiso 1 1 calc GR . . . .
C51 C -0.2648(9) 0.5013(7) 0.3946(6) 0.108(4) Uani 1 1 d . . . . .
C64 C -0.5194(5) 0.7472(9) 0.4091(5) 0.140(6) Uani 1 1 d . . . . .
H64A H -0.5398 0.7174 0.4350 0.210 Uiso 1 1 calc GR . . . .
H64B H -0.5565 0.7552 0.3748 0.210 Uiso 1 1 calc GR . . . .
H64C H -0.5054 0.7899 0.4283 0.210 Uiso 1 1 calc GR . . . .
C61 C -0.3982(5) 0.8376(5) 0.3851(5) 0.102(4) Uani 1 1 d . . . . .
H61A H -0.3894 0.8391 0.4269 0.153 Uiso 1 1 calc GR . . . .
H61B H -0.4458 0.8584 0.3700 0.153 Uiso 1 1 calc GR . . . .
H61C H -0.3589 0.8620 0.3711 0.153 Uiso 1 1 calc GR . . . .
F19 F 0.2965(9) 0.6031(4) 0.3713(5) 0.243(7) Uani 1 1 d . . . . .
C30 C 0.2782(10) 0.6027(6) 0.4243(6) 0.110(4) Uani 1 1 d . . . . .
F25 F 0.4165(6) 0.9696(4) 0.6584(5) 0.175(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O12 2.406(5) . ?
Tb1 O11 2.393(5) . ?
Tb1 O16 2.344(5) . ?
Tb1 O2 2.364(5) 4_475 ?
Tb1 O15 2.379(5) . ?
Tb1 O18 2.347(5) . ?
Tb1 O14 2.398(6) . ?
Tb1 O13 2.330(5) . ?
Cu1 N3 1.996(6) . ?
Cu1 O8 2.022(6) . ?
Cu1 O6 2.011(6) . ?
Cu1 N4 1.990(6) . ?
Cu1 O7 2.267(6) . ?
Cu1 O5 2.248(6) . ?
O12 C40 1.243(8) . ?
O11 C38 1.252(8) . ?
O16 C45 1.284(9) . ?
O2 Tb1 2.364(5) 4_676 ?
O2 N2 1.306(7) . ?
F2 C41 1.322(9) . ?
O15 C43 1.243(8) . ?
O18 N5 1.304(7) . ?
N2 C7 1.329(9) . ?
N2 C4 1.511(8) . ?
O9 C52 1.377(8) . ?
O9 C36 1.412(8) . ?
F1 C41 1.307(9) . ?
N3 C19 1.335(9) . ?
N3 C18 1.356(9) . ?
O8 C27 1.268(9) . ?
O10 C53 1.368(8) . ?
O10 C58 1.417(9) . ?
F3 C41 1.331(9) . ?
O14 C50 1.281(11) . ?
O13 C48 1.298(10) . ?
O4 C10 1.352(8) . ?
O4 C15 1.414(9) . ?
F5 C46 1.320(10) . ?
N1 O1 1.265(8) . ?
N1 C7 1.379(8) . ?
N1 C3 1.505(10) . ?
O3 C11 1.355(9) . ?
O3 C14 1.423(10) . ?
O6 C24 1.242(10) . ?
F30 C26 1.339(11) . ?
F7 C42 1.309(11) . ?
N4 C32 1.331(10) . ?
N4 C31 1.332(9) . ?
O7 C29 1.232(10) . ?
O5 C22 1.241(10) . ?
C7 C8 1.453(9) . ?
F18 C47 1.347(14) . ?
N6 O17 1.262(8) . ?
N6 C59 1.392(9) . ?
N6 C63 1.518(10) . ?
N5 C60 1.503(9) . ?
N5 C59 1.314(10) . ?
F8 C42 1.322(11) . ?
F29 C26 1.339(12) . ?
C9 C8 1.388(9) . ?
C9 C10 1.384(10) . ?
C8 C13 1.375(10) . ?
C43 C44 1.393(10) . ?
C43 C42 1.534(11) . ?
C52 C54 1.383(9) . ?
C52 C53 1.397(10) . ?
F16 C47 1.345(12) . ?
F24 C25 1.312(12) . ?
C54 C55 1.397(10) . ?
C12 C13 1.396(10) . ?
C12 C11 1.374(11) . ?
F14 C37 1.280(13) . ?
C19 C20 1.370(10) . ?
C53 C57 1.364(10) . ?
C18 C17 1.364(10) . ?
C10 C11 1.398(10) . ?
C45 C44 1.357(11) . ?
C45 C46 1.492(11) . ?
C38 C39 1.384(10) . ?
C38 C37 1.524(12) . ?
C41 C40 1.531(10) . ?
C40 C39 1.389(10) . ?
C55 C56 1.381(11) . ?
C55 C59 1.450(10) . ?
C35 C34 1.389(10) . ?
C35 C31 1.379(10) . ?
C57 C56 1.395(10) . ?
C32 C33 1.390(10) . ?
C34 C33 1.374(11) . ?
C34 C36 1.510(10) . ?
F11 C51 1.288(15) . ?
C3 C4 1.543(11) . ?
C3 C1 1.526(11) . ?
C3 C2 1.545(12) . ?
F6 C46 1.319(12) . ?
C60 C63 1.550(13) . ?
C60 C62 1.520(11) . ?
C60 C61 1.547(13) . ?
F20 C30 1.248(12) . ?
F9 C42 1.279(9) . ?
C4 C5 1.507(11) . ?
C4 C6 1.526(11) . ?
C15 C16 1.511(9) . ?
C27 C28 1.356(12) . ?
C27 C26 1.504(12) . ?
F15 C37 1.242(11) . ?
C16 C17 1.393(10) . ?
C16 C20 1.388(11) . ?
F28 C26 1.277(13) . ?
F13 C37 1.318(14) . ?
F17 C47 1.308(12) . ?
F22 C25 1.271(17) . ?
F26 C21 1.308(14) . ?
F4 C46 1.271(11) . ?
F10 C51 1.340(14) . ?
C21 C22 1.479(17) . ?
C21 F27 1.250(14) . ?
C21 F25 1.467(19) . ?
C63 C65 1.535(14) . ?
C63 C64 1.503(13) . ?
C49 C50 1.372(13) . ?
C49 C48 1.363(13) . ?
C50 C51 1.532(14) . ?
F23 C25 1.350(14) . ?
C28 C29 1.394(12) . ?
C22 C23 1.388(14) . ?
C29 C30 1.532(14) . ?
C24 C23 1.367(14) . ?
C24 C25 1.534(15) . ?
C48 C47 1.481(15) . ?
F12 C51 1.241(14) . ?
F21 C30 1.239(16) . ?
F19 C30 1.335(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Tb1 O12 72.88(17) . . ?
O11 Tb1 O14 128.26(18) . . ?
O16 Tb1 O12 76.87(17) . . ?
O16 Tb1 O11 149.43(17) . . ?
O16 Tb1 O2 95.77(17) . 4_475 ?
O16 Tb1 O15 73.13(17) . . ?
O16 Tb1 O18 98.81(17) . . ?
O16 Tb1 O14 71.43(19) . . ?
O2 Tb1 O12 70.94(16) 4_475 . ?
O2 Tb1 O11 78.54(17) 4_475 . ?
O2 Tb1 O15 71.61(17) 4_475 . ?
O2 Tb1 O14 145.48(18) 4_475 . ?
O15 Tb1 O12 128.51(17) . . ?
O15 Tb1 O11 130.78(16) . . ?
O15 Tb1 O14 73.99(19) . . ?
O18 Tb1 O12 77.29(16) . . ?
O18 Tb1 O11 70.51(17) . . ?
O18 Tb1 O2 140.81(17) . 4_475 ?
O18 Tb1 O15 147.56(18) . . ?
O18 Tb1 O14 73.68(18) . . ?
O14 Tb1 O12 132.44(18) . . ?
O13 Tb1 O12 147.15(18) . . ?
O13 Tb1 O11 74.41(18) . . ?
O13 Tb1 O16 135.98(19) . . ?
O13 Tb1 O2 99.64(18) . 4_475 ?
O13 Tb1 O15 73.18(18) . . ?
O13 Tb1 O18 94.68(18) . . ?
O13 Tb1 O14 72.6(2) . . ?
N3 Cu1 O8 91.7(2) . . ?
N3 Cu1 O6 90.0(2) . . ?
N3 Cu1 O7 88.6(2) . . ?
N3 Cu1 O5 88.2(2) . . ?
O8 Cu1 O7 86.5(2) . . ?
O8 Cu1 O5 92.0(2) . . ?
O6 Cu1 O8 178.0(2) . . ?
O6 Cu1 O7 94.5(2) . . ?
O6 Cu1 O5 87.1(2) . . ?
N4 Cu1 N3 178.9(3) . . ?
N4 Cu1 O8 89.3(2) . . ?
N4 Cu1 O6 88.9(2) . . ?
N4 Cu1 O7 92.0(2) . . ?
N4 Cu1 O5 91.3(2) . . ?
O5 Cu1 O7 176.4(2) . . ?
C40 O12 Tb1 133.8(5) . . ?
C38 O11 Tb1 133.8(5) . . ?
C45 O16 Tb1 131.9(5) . . ?
N2 O2 Tb1 134.5(4) . 4_676 ?
C43 O15 Tb1 131.8(5) . . ?
N5 O18 Tb1 135.5(4) . . ?
O2 N2 C7 125.8(5) . . ?
O2 N2 C4 119.9(6) . . ?
C7 N2 C4 113.1(6) . . ?
C52 O9 C36 119.3(6) . . ?
C19 N3 Cu1 120.7(5) . . ?
C19 N3 C18 118.5(6) . . ?
C18 N3 Cu1 120.8(5) . . ?
C27 O8 Cu1 125.6(6) . . ?
C53 O10 C58 116.8(6) . . ?
C50 O14 Tb1 131.6(6) . . ?
C48 O13 Tb1 132.9(6) . . ?
C10 O4 C15 119.6(6) . . ?
O1 N1 C7 126.5(6) . . ?
O1 N1 C3 121.8(6) . . ?
C7 N1 C3 111.4(6) . . ?
C11 O3 C14 119.0(6) . . ?
C24 O6 Cu1 126.2(7) . . ?
C32 N4 Cu1 121.1(5) . . ?
C32 N4 C31 117.6(7) . . ?
C31 N4 Cu1 121.3(5) . . ?
C29 O7 Cu1 120.8(6) . . ?
C22 O5 Cu1 119.7(6) . . ?
N2 C7 N1 107.3(6) . . ?
N2 C7 C8 128.9(6) . . ?
N1 C7 C8 123.8(7) . . ?
O17 N6 C59 127.1(7) . . ?
O17 N6 C63 122.1(6) . . ?
C59 N6 C63 110.8(7) . . ?
O18 N5 C60 120.1(7) . . ?
O18 N5 C59 125.2(6) . . ?
C59 N5 C60 113.6(6) . . ?
C10 C9 C8 120.5(7) . . ?
C9 C8 C7 121.6(6) . . ?
C13 C8 C7 119.0(6) . . ?
C13 C8 C9 119.4(7) . . ?
O15 C43 C44 128.4(7) . . ?
O15 C43 C42 114.7(7) . . ?
C44 C43 C42 116.9(7) . . ?
O9 C52 C54 125.2(7) . . ?
O9 C52 C53 113.9(6) . . ?
C54 C52 C53 120.9(7) . . ?
C52 C54 C55 119.0(7) . . ?
C11 C12 C13 120.5(8) . . ?
N3 C19 C20 121.9(7) . . ?
O10 C53 C52 115.5(6) . . ?
C57 C53 O10 124.7(7) . . ?
C57 C53 C52 119.8(7) . . ?
C8 C13 C12 120.4(7) . . ?
N3 C18 C17 122.4(7) . . ?
O4 C10 C9 126.4(7) . . ?
O4 C10 C11 113.5(6) . . ?
C9 C10 C11 120.1(7) . . ?
O16 C45 C44 127.5(7) . . ?
O16 C45 C46 115.6(7) . . ?
C44 C45 C46 116.8(8) . . ?
O11 C38 C39 128.6(7) . . ?
O11 C38 C37 114.7(7) . . ?
C39 C38 C37 116.7(7) . . ?
F2 C41 F3 105.5(7) . . ?
F2 C41 C40 114.0(7) . . ?
F1 C41 F2 108.7(7) . . ?
F1 C41 F3 106.0(7) . . ?
F1 C41 C40 110.6(7) . . ?
F3 C41 C40 111.6(6) . . ?
O12 C40 C41 114.5(7) . . ?
O12 C40 C39 128.3(7) . . ?
C39 C40 C41 117.0(7) . . ?
C54 C55 C59 120.6(7) . . ?
C56 C55 C54 119.8(7) . . ?
C56 C55 C59 119.6(7) . . ?
C31 C35 C34 119.3(7) . . ?
C53 C57 C56 119.9(8) . . ?
N4 C32 C33 122.5(8) . . ?
C35 C34 C36 120.8(7) . . ?
C33 C34 C35 117.3(7) . . ?
C33 C34 C36 121.9(7) . . ?
O3 C11 C12 125.1(7) . . ?
O3 C11 C10 115.7(7) . . ?
C12 C11 C10 119.2(7) . . ?
N1 C3 C4 100.4(6) . . ?
N1 C3 C1 109.5(7) . . ?
N1 C3 C2 105.6(7) . . ?
C4 C3 C2 114.2(7) . . ?
C1 C3 C4 114.6(8) . . ?
C1 C3 C2 111.5(7) . . ?
N5 C60 C63 100.3(7) . . ?
N5 C60 C62 110.4(7) . . ?
N5 C60 C61 105.3(7) . . ?
C62 C60 C63 114.2(8) . . ?
C62 C60 C61 111.0(9) . . ?
C61 C60 C63 114.7(8) . . ?
C55 C56 C57 120.6(7) . . ?
C45 C44 C43 122.4(8) . . ?
N2 C4 C3 99.9(6) . . ?
N2 C4 C6 109.5(6) . . ?
C5 C4 N2 105.9(6) . . ?
C5 C4 C3 114.2(7) . . ?
C5 C4 C6 112.2(8) . . ?
C6 C4 C3 114.0(7) . . ?
N4 C31 C35 123.2(8) . . ?
C34 C33 C32 120.0(8) . . ?
O4 C15 C16 107.1(6) . . ?
O8 C27 C28 130.4(8) . . ?
O8 C27 C26 113.0(9) . . ?
C28 C27 C26 116.6(8) . . ?
N6 C59 C55 121.9(7) . . ?
N5 C59 N6 107.9(6) . . ?
N5 C59 C55 130.2(7) . . ?
C17 C16 C15 120.2(7) . . ?
C20 C16 C15 122.1(7) . . ?
C20 C16 C17 117.6(7) . . ?
C18 C17 C16 119.3(8) . . ?
O9 C36 C34 106.9(6) . . ?
C38 C39 C40 122.4(7) . . ?
F26 C21 C22 119.0(14) . . ?
F26 C21 F25 97.5(13) . . ?
F27 C21 F26 111.2(12) . . ?
F27 C21 C22 117.7(12) . . ?
F27 C21 F25 99.1(16) . . ?
F25 C21 C22 108.1(12) . . ?
N6 C63 C60 100.7(6) . . ?
N6 C63 C65 104.1(9) . . ?
C65 C63 C60 114.4(8) . . ?
C64 C63 N6 109.3(7) . . ?
C64 C63 C60 116.3(10) . . ?
C64 C63 C65 110.7(9) . . ?
F7 C42 F8 103.8(8) . . ?
F7 C42 C43 111.5(8) . . ?
F8 C42 C43 110.7(8) . . ?
F9 C42 F7 106.7(9) . . ?
F9 C42 F8 107.8(9) . . ?
F9 C42 C43 115.6(7) . . ?
C48 C49 C50 122.3(9) . . ?
O14 C50 C49 128.0(9) . . ?
O14 C50 C51 112.6(11) . . ?
C49 C50 C51 119.4(11) . . ?
C19 C20 C16 120.1(7) . . ?
C27 C28 C29 123.7(8) . . ?
O5 C22 C21 113.9(11) . . ?
O5 C22 C23 129.7(10) . . ?
C23 C22 C21 116.4(11) . . ?
O7 C29 C28 129.8(9) . . ?
O7 C29 C30 113.0(9) . . ?
C28 C29 C30 117.2(9) . . ?
F5 C46 C45 114.4(8) . . ?
F6 C46 F5 102.8(8) . . ?
F6 C46 C45 112.7(9) . . ?
F4 C46 F5 107.4(10) . . ?
F4 C46 C45 113.2(8) . . ?
F4 C46 F6 105.6(10) . . ?
O6 C24 C23 130.5(10) . . ?
O6 C24 C25 110.5(10) . . ?
C23 C24 C25 118.9(9) . . ?
O13 C48 C49 127.8(9) . . ?
O13 C48 C47 115.3(10) . . ?
C49 C48 C47 116.9(10) . . ?
F14 C37 C38 112.9(10) . . ?
F14 C37 F13 99.5(9) . . ?
F15 C37 F14 108.5(12) . . ?
F15 C37 C38 116.2(8) . . ?
F15 C37 F13 107.5(11) . . ?
F13 C37 C38 110.9(10) . . ?
C24 C23 C22 123.4(9) . . ?
F18 C47 C48 113.9(9) . . ?
F16 C47 F18 104.5(9) . . ?
F16 C47 C48 111.9(11) . . ?
F17 C47 F18 108.9(13) . . ?
F17 C47 F16 105.4(10) . . ?
F17 C47 C48 111.7(10) . . ?
F24 C25 F23 105.4(10) . . ?
F24 C25 C24 112.8(9) . . ?
F22 C25 F24 108.8(14) . . ?
F22 C25 F23 104.9(11) . . ?
F22 C25 C24 112.2(10) . . ?
F23 C25 C24 112.3(12) . . ?
F30 C26 C27 115.4(9) . . ?
F29 C26 F30 104.6(9) . . ?
F29 C26 C27 109.6(9) . . ?
F28 C26 F30 107.1(10) . . ?
F28 C26 F29 106.6(10) . . ?
F28 C26 C27 112.7(10) . . ?
F11 C51 F10 102.8(11) . . ?
F11 C51 C50 113.1(11) . . ?
F10 C51 C50 110.2(12) . . ?
F12 C51 F11 111.4(14) . . ?
F12 C51 F10 106.6(13) . . ?
F12 C51 C50 112.0(11) . . ?
F20 C30 C29 117.5(10) . . ?
F20 C30 F19 104.5(14) . . ?
F21 C30 F20 107.7(13) . . ?
F21 C30 C29 114.5(13) . . ?
F21 C30 F19 100.4(12) . . ?
F19 C30 C29 110.3(11) . . ?

_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_gd
_audit_block_doi                 10.5517/ccdc.csd.cc29gj2d
_database_code_depnum_ccdc_archive 'CCDC 2129113'
loop_
_audit_author_name
_audit_author_address
'Dong HuiYang'
;ZSTU
China
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_audit_creation_date             2021-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H52 Cu F30 Gd N6 O18'
_chemical_formula_sum            'C65 H52 Cu F30 Gd N6 O18'
_chemical_formula_weight         1995.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.0555(15)
_cell_length_b                   19.5223(16)
_cell_length_c                   23.2514(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.561(4)
_cell_angle_gamma                90
_cell_volume                     8056.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.200
_cell_measurement_theta_min      2.166
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.3667
_exptl_absorpt_correction_T_min  0.2087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1556 before and 0.0921 after correction. The Ratio of minimum to maximum transmission is 0.5691. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3964
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            85127
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.632
_diffrn_reflns_theta_min         1.147
_diffrn_ambient_temperature      173.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8624
_reflns_number_total             15046
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         15046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0785
_refine_ls_restrained_S_all      1.060
_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)+(0.1401P)²+4.4901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F01K)=1-FVAR(1)
 Sof(F30)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C36(H36A,H36B)
3.b Aromatic/amide H refined with riding coordinates:
 C47(H47), C9(H9), C13(H13), C18(H18), C31(H31), C39(H39), C58(H58), C10(H10),
 C32(H32), C19(H19), C20(H20), C33(H33), C28(H28), C35(H35), C45(H45), C17(H17),
  C63(H63), C23(H23)
3.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C3(H3A,H3B,H3C), C44(H44A,H44B,H44C), C14(H14A,H14B,
 H14C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C52(H52A,H52B,H52C), C6(H6A,H6B,H6C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 1.19016(2) 0.70159(2) 0.69011(2) 0.06324(18) Uani 1 1 d . . . . .
Cu1 Cu 0.69107(6) 0.77113(7) 0.44314(5) 0.0791(4) Uani 1 1 d . . . . .
O13 O 1.2478(3) 0.7981(3) 0.7474(2) 0.0610(13) Uani 1 1 d . . . . .
O14 O 1.1288(3) 0.8038(3) 0.6472(3) 0.0649(14) Uani 1 1 d . . . . .
O15 O 1.2874(3) 0.6501(3) 0.7574(2) 0.0674(15) Uani 1 1 d . . . . .
O5 O 0.6997(3) 0.8216(3) 0.5195(3) 0.0733(16) Uani 1 1 d . . . . .
F21 F 1.2719(3) 0.9668(3) 0.7933(2) 0.0926(16) Uani 1 1 d . . . . .
F19 F 1.3038(3) 0.8743(3) 0.8398(2) 0.0939(17) Uani 1 1 d . . . . .
O12 O 1.2636(3) 0.7523(3) 0.6275(2) 0.0650(14) Uani 1 1 d . . . . .
O16 O 1.1403(3) 0.5981(3) 0.7244(2) 0.0672(14) Uani 1 1 d . . . . .
O4 O 0.3136(3) 0.8211(3) 0.4347(3) 0.0749(16) Uani 1 1 d . . . . .
O2 O 0.1151(3) 0.7681(3) 0.2599(2) 0.0620(13) Uani 1 1 d . . . . .
O10 O 1.0860(3) 0.6156(3) 0.3850(3) 0.0775(17) Uani 1 1 d . . . . .
O3 O 0.2985(3) 0.9307(3) 0.4873(3) 0.0834(18) Uani 1 1 d . . . . .
O9 O 1.0667(3) 0.7207(3) 0.4450(3) 0.0734(16) Uani 1 1 d . . . . .
O18 O 1.0954(4) 0.6627(3) 0.6141(3) 0.0772(16) Uani 1 1 d . . . . .
F20 F 1.3612(3) 0.9047(3) 0.7720(3) 0.1031(19) Uani 1 1 d . . . . .
N3 N 0.5795(3) 0.7692(4) 0.4319(3) 0.0607(16) Uani 1 1 d . . . . .
O7 O 0.6858(3) 0.7224(4) 0.3669(3) 0.0839(19) Uani 1 1 d . . . . .
O6 O 0.6926(4) 0.6737(4) 0.4957(3) 0.0812(17) Uani 1 1 d . . . . .
F22 F 1.4258(3) 0.6226(3) 0.8055(3) 0.108(2) Uani 1 1 d . . . . .
O8 O 0.6809(3) 0.8690(4) 0.3927(3) 0.0853(19) Uani 1 1 d . . . . .
N2 N 0.0554(3) 0.7943(3) 0.2762(3) 0.0588(16) Uani 1 1 d . . . . .
O17 O 1.2430(4) 0.6086(3) 0.6418(3) 0.0822(18) Uani 1 1 d . . . . .
O1 O -0.0418(3) 0.8825(4) 0.3644(3) 0.0866(19) Uani 1 1 d . . . . .
F29 F 1.0559(4) 0.5030(4) 0.7646(3) 0.116(2) Uani 1 1 d . . . . .
N1 N -0.0178(4) 0.8487(4) 0.3253(3) 0.0682(18) Uani 1 1 d . . . . .
F9 F 0.7760(4) 0.8237(4) 0.6692(3) 0.116(2) Uani 1 1 d . . . . .
N6 N 1.3239(3) 0.7337(4) 0.6069(3) 0.0651(18) Uani 1 1 d . . . . .
F18 F 0.9592(4) 0.6456(5) 0.5611(3) 0.123(2) Uani 1 1 d . . . . .
N4 N 0.8030(4) 0.7724(4) 0.4523(3) 0.0686(18) Uani 1 1 d . . . . .
F28 F 1.0987(4) 0.4600(4) 0.6947(3) 0.128(3) Uani 1 1 d . . . . .
C7 C 0.0559(4) 0.8352(4) 0.3223(4) 0.065(2) Uani 1 1 d . . . . .
F7 F 0.6933(6) 0.8895(4) 0.6231(4) 0.150(3) Uani 1 1 d . . . . .
F14 F 1.0943(6) 0.9041(4) 0.5610(3) 0.154(3) Uani 1 1 d . . . . .
F16 F 0.9996(5) 0.5779(4) 0.5002(3) 0.139(3) Uani 1 1 d . . . . .
O11 O 1.4216(4) 0.6606(5) 0.5107(3) 0.113(3) Uani 1 1 d . . . . .
F6 F 0.7119(4) 0.6519(5) 0.2723(3) 0.134(3) Uani 1 1 d . . . . .
N5 N 1.3988(4) 0.6908(5) 0.5520(4) 0.089(3) Uani 1 1 d . . . . .
F25 F 1.3282(5) 0.5225(5) 0.5934(4) 0.147(3) Uani 1 1 d . . . . .
F12 F 0.6808(5) 0.5555(4) 0.5491(4) 0.144(3) Uani 1 1 d . . . . .
F8 F 0.8015(6) 0.8876(4) 0.6019(3) 0.155(3) Uani 1 1 d . . . . .
F23 F 1.3876(4) 0.5433(5) 0.8526(4) 0.167(4) Uani 1 1 d . . . . .
C41 C 1.2955(5) 0.9016(5) 0.7867(4) 0.072(2) Uani 1 1 d . . . . .
C42 C 1.1365(4) 0.6899(5) 0.4608(4) 0.064(2) Uani 1 1 d . . . . .
C8 C 0.1187(4) 0.8607(4) 0.3633(3) 0.0554(18) Uani 1 1 d . . . . .
C29 C 0.7232(5) 0.7952(5) 0.5702(4) 0.074(3) Uani 1 1 d . . . . .
C40 C 1.2392(4) 0.8604(4) 0.7421(3) 0.0587(19) Uani 1 1 d . . . . .
C47 C 1.1934(4) 0.7128(5) 0.5041(4) 0.065(2) Uani 1 1 d . . . . .
H47 H 1.1867 0.7524 0.5264 0.078 Uiso 1 1 calc R . . . .
F17 F 0.9784(5) 0.5376(5) 0.5804(4) 0.185(4) Uani 1 1 d . . . . .
C12 C 0.2456(4) 0.8508(4) 0.4177(4) 0.063(2) Uani 1 1 d . . . . .
C43 C 1.1459(4) 0.6317(5) 0.4274(4) 0.066(2) Uani 1 1 d . . . . .
C57 C 1.2990(5) 0.5880(5) 0.7750(4) 0.069(2) Uani 1 1 d . . . . .
C48 C 1.2622(4) 0.6761(5) 0.5147(4) 0.066(2) Uani 1 1 d . . . . .
F30 F 1.1391(7) 0.4421(6) 0.7946(7) 0.093(5) Uiso 0.57(3) 1 d . . P A 1
C9 C 0.1112(5) 0.9217(5) 0.3915(4) 0.069(2) Uani 1 1 d . . . . .
H9 H 0.0657 0.9470 0.3824 0.083 Uiso 1 1 calc R . . . .
C13 C 0.1872(4) 0.8255(4) 0.3766(4) 0.0604(19) Uani 1 1 d . . . . .
H13 H 0.1935 0.7837 0.3572 0.072 Uiso 1 1 calc R . . . .
C11 C 0.2369(5) 0.9120(4) 0.4459(4) 0.068(2) Uani 1 1 d . . . . .
C49 C 1.3238(4) 0.6989(5) 0.5568(4) 0.072(3) Uani 1 1 d . . . . .
C18 C 0.5404(4) 0.8225(5) 0.4453(4) 0.065(2) Uani 1 1 d . . . . .
H18 H 0.5673 0.8617 0.4618 0.078 Uiso 1 1 calc R . . . .
F15 F 1.0926(6) 0.9752(4) 0.6261(4) 0.204(6) Uani 1 1 d . . . . .
C31 C 0.8438(5) 0.8278(5) 0.4722(4) 0.070(2) Uani 1 1 d . . . . .
H31 H 0.8178 0.8678 0.4807 0.084 Uiso 1 1 calc R . . . .
C59 C 1.1704(5) 0.5471(5) 0.7483(4) 0.068(2) Uani 1 1 d . . . . .
C39 C 1.1896(4) 0.8978(4) 0.7004(3) 0.0585(19) Uani 1 1 d . . . . .
H39 H 1.1910 0.9465 0.7014 0.070 Uiso 1 1 calc R . . . .
C27 C 0.7131(5) 0.6745(5) 0.5487(5) 0.075(2) Uani 1 1 d . . . . .
C15 C 0.3385(4) 0.7689(5) 0.3994(4) 0.068(2) Uani 1 1 d . . . . .
H15A H 0.3194 0.7781 0.3575 0.082 Uiso 1 1 calc R . . . .
H15B H 0.3199 0.7235 0.4093 0.082 Uiso 1 1 calc R . . . .
C58 C 1.2464(5) 0.5373(5) 0.7739(4) 0.075(2) Uani 1 1 d . . . . .
H58 H 1.2618 0.4942 0.7909 0.090 Uiso 1 1 calc R . . . .
C10 C 0.1719(5) 0.9468(5) 0.4341(4) 0.083(3) Uani 1 1 d . . . . .
H10 H 0.1663 0.9883 0.4542 0.099 Uiso 1 1 calc R . . . .
F13 F 1.0159(5) 0.8966(5) 0.6124(4) 0.166(4) Uani 1 1 d . . . . .
C32 C 0.8401(5) 0.7192(5) 0.4382(4) 0.078(3) Uani 1 1 d . . . . .
H32 H 0.8124 0.6801 0.4223 0.094 Uiso 1 1 calc R . . . .
F24 F 1.4057(4) 0.5268(5) 0.7658(5) 0.210(6) Uani 1 1 d . . . . .
C51 C 1.3994(5) 0.7614(6) 0.6343(4) 0.078(3) Uani 1 1 d . . . . .
C2 C -0.0219(4) 0.7690(5) 0.2493(4) 0.069(2) Uani 1 1 d . . . . .
C38 C 1.1382(5) 0.8647(5) 0.6574(4) 0.070(2) Uani 1 1 d . . . . .
F3 F 0.6040(6) 0.9427(5) 0.2592(4) 0.176(4) Uani 1 1 d . . . . .
C4 C -0.0704(5) 0.8257(5) 0.2713(4) 0.075(2) Uani 1 1 d . . . . .
C19 C 0.5398(5) 0.7152(5) 0.4091(4) 0.075(3) Uani 1 1 d . . . . .
H19 H 0.5667 0.6762 0.3995 0.090 Uiso 1 1 calc R . . . .
C20 C 0.4629(5) 0.7122(4) 0.3985(4) 0.066(2) Uani 1 1 d . . . . .
H20 H 0.4373 0.6720 0.3826 0.079 Uiso 1 1 calc R . . . .
C16 C 0.4218(4) 0.7706(5) 0.4120(4) 0.067(2) Uani 1 1 d . . . . .
F1 F 0.6900(5) 0.9839(5) 0.3262(4) 0.181(4) Uani 1 1 d . . . . .
C33 C 0.9186(5) 0.7175(5) 0.4455(4) 0.076(3) Uani 1 1 d . . . . .
H33 H 0.9434 0.6777 0.4350 0.092 Uiso 1 1 calc R . . . .
C28 C 0.7288(5) 0.7290(6) 0.5867(5) 0.081(3) Uani 1 1 d . . . . .
H28 H 0.7445 0.7192 0.6271 0.097 Uiso 1 1 calc R . . . .
C35 C 0.9207(5) 0.8299(5) 0.4811(4) 0.071(2) Uani 1 1 d . . . . .
H35 H 0.9467 0.8702 0.4962 0.086 Uiso 1 1 calc R . . . .
C45 C 1.2119(5) 0.5954(5) 0.4392(4) 0.073(2) Uani 1 1 d . . . . .
H45 H 1.2175 0.5549 0.4177 0.087 Uiso 1 1 calc R . . . .
F27 F 1.2359(6) 0.4618(5) 0.5568(5) 0.188(4) Uani 1 1 d . . . . .
C46 C 1.2705(5) 0.6175(5) 0.4821(4) 0.074(2) Uani 1 1 d . . . . .
C34 C 0.9599(4) 0.7739(5) 0.4682(4) 0.064(2) Uani 1 1 d . . . . .
F4 F 0.5949(6) 0.6540(6) 0.2749(5) 0.181(5) Uani 1 1 d . . . . .
C36 C 1.0430(4) 0.7719(5) 0.4812(4) 0.069(2) Uani 1 1 d . . . . .
H36A H 1.0638 0.8170 0.4730 0.082 Uiso 1 1 calc R . . . .
H36B H 1.0610 0.7608 0.5230 0.082 Uiso 1 1 calc R . . . .
C22 C 0.6638(5) 0.7481(7) 0.3175(5) 0.087(3) Uani 1 1 d . . . . .
C64 C 1.2106(8) 0.5601(5) 0.6089(5) 0.095(3) Uani 1 1 d . . . . .
C17 C 0.4628(5) 0.8242(5) 0.4368(4) 0.071(2) Uani 1 1 d . . . . .
H17 H 0.4381 0.8634 0.4484 0.085 Uiso 1 1 calc R . . . .
C60 C 1.1192(6) 0.4860(5) 0.7481(5) 0.081(3) Uani 1 1 d . . . . .
F11 F 0.6982(11) 0.6031(5) 0.6294(5) 0.258(8) Uani 1 1 d . . . . .
C50 C 1.4098(5) 0.7578(6) 0.7020(4) 0.090(3) Uani 1 1 d . . . . .
H50A H 1.3734 0.7883 0.7155 0.135 Uiso 1 1 calc GR . . . .
H50B H 1.4611 0.7722 0.7193 0.135 Uiso 1 1 calc GR . . . .
H50C H 1.4016 0.7107 0.7140 0.135 Uiso 1 1 calc GR . . . .
C56 C 1.3800(6) 0.5705(6) 0.7986(6) 0.093(3) Uani 1 1 d . . . . .
F5 F 0.6367(6) 0.7157(6) 0.2154(3) 0.198(6) Uani 1 1 d . . . . .
C37 C 1.0860(7) 0.9121(6) 0.6145(6) 0.097(3) Uani 1 1 d . . . . .
C24 C 0.6575(5) 0.8687(7) 0.3390(5) 0.094(3) Uani 1 1 d . . . . .
F26 F 1.2679(8) 0.4605(5) 0.6456(5) 0.215(6) Uani 1 1 d . . . . .
C63 C 1.1369(7) 0.5552(6) 0.5825(5) 0.098(3) Uani 1 1 d . . . . .
H63 H 1.1210 0.5153 0.5602 0.118 Uiso 1 1 calc R . . . .
F2 F 0.5818(7) 0.9678(5) 0.3398(5) 0.183(5) Uani 1 1 d . . . . .
C62 C 1.0841(7) 0.6056(6) 0.5865(4) 0.089(3) Uani 1 1 d . . . . .
C3 C -0.0313(6) 0.7645(7) 0.1826(4) 0.096(3) Uani 1 1 d . . . . .
H3A H -0.0135 0.8071 0.1674 0.145 Uiso 1 1 calc GR . . . .
H3B H -0.0846 0.7577 0.1656 0.145 Uiso 1 1 calc GR . . . .
H3C H -0.0018 0.7259 0.1720 0.145 Uiso 1 1 calc GR . . . .
C44 C 1.0975(6) 0.5617(6) 0.3463(5) 0.101(3) Uani 1 1 d . . . . .
H44A H 1.0559 0.5611 0.3127 0.152 Uiso 1 1 calc GR . . . .
H44B H 1.0994 0.5177 0.3669 0.152 Uiso 1 1 calc GR . . . .
H44C H 1.1451 0.5691 0.3327 0.152 Uiso 1 1 calc GR . . . .
C26 C 0.7209(9) 0.6020(7) 0.5774(6) 0.111(4) Uani 1 1 d . . . . .
C30 C 0.7453(8) 0.8505(6) 0.6162(5) 0.097(3) Uani 1 1 d . . . . .
C55 C 1.4519(5) 0.7119(7) 0.6075(4) 0.101(4) Uani 1 1 d . . . . .
C14 C 0.2939(6) 0.9925(6) 0.5196(5) 0.111(4) Uani 1 1 d . . . . .
H14A H 0.2882 1.0317 0.4928 0.167 Uiso 1 1 calc GR . . . .
H14B H 0.3401 0.9980 0.5488 0.167 Uiso 1 1 calc GR . . . .
H14C H 0.2504 0.9901 0.5393 0.167 Uiso 1 1 calc GR . . . .
C23 C 0.6483(6) 0.8125(8) 0.3006(5) 0.101(4) Uani 1 1 d . . . . .
H23 H 0.6301 0.8210 0.2603 0.121 Uiso 1 1 calc R . . . .
C5 C -0.0852(6) 0.8878(6) 0.2314(5) 0.098(3) Uani 1 1 d . . . . .
H5A H -0.0988 0.9270 0.2537 0.147 Uiso 1 1 calc GR . . . .
H5B H -0.1266 0.8777 0.1990 0.147 Uiso 1 1 calc GR . . . .
H5C H -0.0397 0.8987 0.2158 0.147 Uiso 1 1 calc GR . . . .
C1 C -0.0288(6) 0.6993(5) 0.2770(5) 0.094(3) Uani 1 1 d . . . . .
H1A H 0.0039 0.6664 0.2620 0.141 Uiso 1 1 calc GR . . . .
H1B H -0.0812 0.6837 0.2674 0.141 Uiso 1 1 calc GR . . . .
H1C H -0.0136 0.7030 0.3196 0.141 Uiso 1 1 calc GR . . . .
C52 C 1.4006(6) 0.8363(7) 0.6134(6) 0.120(4) Uani 1 1 d . . . . .
H52A H 1.3962 0.8373 0.5707 0.181 Uiso 1 1 calc GR . . . .
H52B H 1.4482 0.8579 0.6316 0.181 Uiso 1 1 calc GR . . . .
H52C H 1.3584 0.8613 0.6245 0.181 Uiso 1 1 calc GR . . . .
C6 C -0.1439(5) 0.8009(6) 0.2877(5) 0.098(4) Uani 1 1 d . . . . .
H6A H -0.1330 0.7653 0.3178 0.148 Uiso 1 1 calc GR . . . .
H6B H -0.1765 0.7820 0.2529 0.148 Uiso 1 1 calc GR . . . .
H6C H -0.1694 0.8394 0.3028 0.148 Uiso 1 1 calc GR . . . .
C61 C 1.0027(9) 0.5928(7) 0.5593(6) 0.113(4) Uani 1 1 d . . . . .
F10 F 0.7857(6) 0.5805(4) 0.5886(6) 0.207(6) Uani 1 1 d . . . . .
C65 C 1.2624(10) 0.5001(7) 0.6033(6) 0.120(5) Uani 1 1 d . . . . .
C21 C 0.6510(8) 0.6885(11) 0.2701(6) 0.142(7) Uani 1 1 d . . . . .
C53 C 1.4724(6) 0.6473(7) 0.6422(5) 0.116(4) Uani 1 1 d . . . . .
H53A H 1.4290 0.6163 0.6366 0.174 Uiso 1 1 calc GR . . . .
H53B H 1.4868 0.6587 0.6838 0.174 Uiso 1 1 calc GR . . . .
H53C H 1.5147 0.6248 0.6288 0.174 Uiso 1 1 calc GR . . . .
C25 C 0.6384(9) 0.9397(11) 0.3140(8) 0.147(7) Uani 1 1 d . . . . .
C54 C 1.5203(6) 0.7423(10) 0.5900(6) 0.158(7) Uani 1 1 d . . . . .
H54A H 1.5271 0.7228 0.5525 0.237 Uiso 1 1 calc GR . . . .
H54B H 1.5646 0.7319 0.6200 0.237 Uiso 1 1 calc GR . . . .
H54C H 1.5142 0.7920 0.5861 0.237 Uiso 1 1 calc GR . . . .
F01K F 1.1553(8) 0.4268(8) 0.7681(9) 0.086(7) Uiso 0.43(3) 1 d . . 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 O13 2.428(5) . ?
Gd1 O14 2.407(5) . ?
Gd1 O15 2.352(6) . ?
Gd1 O12 2.359(5) . ?
Gd1 O16 2.407(6) . ?
Gd1 O2 2.372(5) 4_676 ?
Gd1 O18 2.350(6) . ?
Gd1 O17 2.420(6) . ?
Cu1 O5 2.011(6) . ?
Cu1 N3 1.984(6) . ?
Cu1 O7 1.999(7) . ?
Cu1 O6 2.259(7) . ?
Cu1 O8 2.232(7) . ?
Cu1 N4 1.993(6) . ?
O13 C40 1.230(9) . ?
O14 C38 1.219(10) . ?
O15 C57 1.286(10) . ?
O5 C29 1.286(11) . ?
F21 C41 1.360(11) . ?
F19 C41 1.327(10) . ?
O12 N6 1.318(8) . ?
O16 C59 1.219(10) . ?
O4 C12 1.350(9) . ?
O4 C15 1.431(10) . ?
O2 Gd1 2.372(5) 4_475 ?
O2 N2 1.309(8) . ?
O10 C43 1.360(10) . ?
O10 C44 1.425(11) . ?
O3 C11 1.380(10) . ?
O3 C14 1.431(11) . ?
O9 C42 1.384(9) . ?
O9 C36 1.423(10) . ?
O18 C62 1.283(12) . ?
F20 C41 1.295(10) . ?
N3 C18 1.326(10) . ?
N3 C19 1.330(11) . ?
O7 C22 1.250(12) . ?
O6 C27 1.218(11) . ?
F22 C56 1.301(12) . ?
O8 C24 1.242(12) . ?
N2 C7 1.337(11) . ?
N2 C2 1.504(10) . ?
O17 C64 1.288(13) . ?
O1 N1 1.262(8) . ?
F29 C60 1.313(12) . ?
N1 C7 1.372(10) . ?
N1 C4 1.496(11) . ?
F9 C30 1.359(13) . ?
N6 C49 1.348(11) . ?
N6 C51 1.497(11) . ?
F18 C61 1.302(16) . ?
N4 C31 1.342(12) . ?
N4 C32 1.309(11) . ?
F28 C60 1.329(12) . ?
C7 C8 1.430(11) . ?
F7 C30 1.242(14) . ?
F14 C37 1.291(14) . ?
F16 C61 1.396(14) . ?
O11 N5 1.258(10) . ?
F6 C21 1.304(14) . ?
N5 C49 1.389(10) . ?
N5 C55 1.516(12) . ?
F25 C65 1.326(16) . ?
F12 C26 1.268(14) . ?
F8 C30 1.336(13) . ?
F23 C56 1.347(14) . ?
C41 C40 1.540(12) . ?
C42 C47 1.375(12) . ?
C42 C43 1.404(12) . ?
C8 C9 1.378(11) . ?
C8 C13 1.399(10) . ?
C29 C28 1.347(14) . ?
C29 C30 1.521(14) . ?
C40 C39 1.400(11) . ?
C47 C48 1.417(11) . ?
F17 C61 1.293(13) . ?
C12 C13 1.378(11) . ?
C12 C11 1.386(12) . ?
C43 C45 1.370(11) . ?
C57 C58 1.367(12) . ?
C57 C56 1.503(13) . ?
C48 C49 1.411(12) . ?
C48 C46 1.396(13) . ?
F30 C60 1.377(14) . ?
C9 C10 1.422(12) . ?
C11 C10 1.340(12) . ?
C18 C17 1.378(11) . ?
F15 C37 1.263(12) . ?
C31 C35 1.365(12) . ?
C59 C58 1.405(12) . ?
C59 C60 1.507(13) . ?
C39 C38 1.393(12) . ?
C27 C28 1.380(14) . ?
C27 C26 1.560(16) . ?
C15 C16 1.479(11) . ?
F13 C37 1.294(14) . ?
C32 C33 1.397(12) . ?
F24 C56 1.286(12) . ?
C51 C50 1.554(13) . ?
C51 C55 1.560(15) . ?
C51 C52 1.543(16) . ?
C2 C4 1.555(13) . ?
C2 C3 1.531(13) . ?
C2 C1 1.521(13) . ?
C38 C37 1.546(13) . ?
F3 C25 1.311(17) . ?
C4 C5 1.521(14) . ?
C4 C6 1.525(13) . ?
C19 C20 1.367(12) . ?
C20 C16 1.427(12) . ?
C16 C17 1.348(13) . ?
F1 C25 1.263(16) . ?
C33 C34 1.379(12) . ?
C35 C34 1.366(12) . ?
C45 C46 1.384(12) . ?
F27 C65 1.328(16) . ?
C34 C36 1.476(11) . ?
F4 C21 1.24(2) . ?
C22 C23 1.332(16) . ?
C22 C21 1.589(19) . ?
C64 C63 1.362(16) . ?
C64 C65 1.521(17) . ?
C60 F01K 1.366(17) . ?
F11 C26 1.345(16) . ?
F5 C21 1.358(19) . ?
C24 C23 1.405(17) . ?
C24 C25 1.52(2) . ?
F26 C65 1.241(15) . ?
C63 C62 1.385(16) . ?
F2 C25 1.39(2) . ?
C62 C61 1.512(17) . ?
C26 F10 1.225(16) . ?
C55 C53 1.508(16) . ?
C55 C54 1.493(15) . ?

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
O14 Gd1 O13 72.7(2) . . ?
O14 Gd1 O17 128.3(2) . . ?
O15 Gd1 O13 76.92(19) . . ?
O15 Gd1 O14 149.3(2) . . ?
O15 Gd1 O12 98.89(18) . . ?
O15 Gd1 O16 72.56(19) . . ?
O15 Gd1 O2 95.86(19) . 4_676 ?
O15 Gd1 O17 71.3(2) . . ?
O12 Gd1 O13 77.32(19) . . ?
O12 Gd1 O14 70.40(19) . . ?
O12 Gd1 O16 147.54(19) . . ?
O12 Gd1 O2 140.7(2) . 4_676 ?
O12 Gd1 O17 73.4(2) . . ?
O16 Gd1 O13 128.16(19) . . ?
O16 Gd1 O14 131.37(19) . . ?
O16 Gd1 O17 74.2(2) . . ?
O2 Gd1 O13 70.87(18) 4_676 . ?
O2 Gd1 O14 78.41(19) 4_676 . ?
O2 Gd1 O16 71.77(19) 4_676 . ?
O2 Gd1 O17 145.8(2) 4_676 . ?
O18 Gd1 O13 147.5(2) . . ?
O18 Gd1 O14 74.9(2) . . ?
O18 Gd1 O15 135.6(2) . . ?
O18 Gd1 O12 94.9(2) . . ?
O18 Gd1 O16 73.3(2) . . ?
O18 Gd1 O2 99.6(2) . 4_676 ?
O18 Gd1 O17 72.7(2) . . ?
O17 Gd1 O13 132.1(2) . . ?
O5 Cu1 O6 86.8(3) . . ?
O5 Cu1 O8 91.7(3) . . ?
N3 Cu1 O5 92.1(3) . . ?
N3 Cu1 O7 89.5(3) . . ?
N3 Cu1 O6 88.1(3) . . ?
N3 Cu1 O8 87.9(3) . . ?
N3 Cu1 N4 178.6(3) . . ?
O7 Cu1 O5 178.1(3) . . ?
O7 Cu1 O6 94.2(3) . . ?
O7 Cu1 O8 87.4(3) . . ?
O8 Cu1 O6 175.7(2) . . ?
N4 Cu1 O5 89.2(3) . . ?
N4 Cu1 O7 89.1(3) . . ?
N4 Cu1 O6 92.4(3) . . ?
N4 Cu1 O8 91.7(3) . . ?
C40 O13 Gd1 132.8(5) . . ?
C38 O14 Gd1 133.8(6) . . ?
C57 O15 Gd1 132.3(5) . . ?
C29 O5 Cu1 124.9(6) . . ?
N6 O12 Gd1 134.7(5) . . ?
C59 O16 Gd1 132.4(6) . . ?
C12 O4 C15 120.1(6) . . ?
N2 O2 Gd1 134.7(5) . 4_475 ?
C43 O10 C44 116.1(7) . . ?
C11 O3 C14 118.2(7) . . ?
C42 O9 C36 120.5(6) . . ?
C62 O18 Gd1 133.1(7) . . ?
C18 N3 Cu1 121.8(6) . . ?
C18 N3 C19 116.4(7) . . ?
C19 N3 Cu1 121.8(6) . . ?
C22 O7 Cu1 125.5(8) . . ?
C27 O6 Cu1 120.5(7) . . ?
C24 O8 Cu1 120.2(8) . . ?
O2 N2 C7 125.5(6) . . ?
O2 N2 C2 120.1(7) . . ?
C7 N2 C2 113.5(6) . . ?
C64 O17 Gd1 130.7(7) . . ?
O1 N1 C7 127.0(7) . . ?
O1 N1 C4 120.8(6) . . ?
C7 N1 C4 111.8(7) . . ?
O12 N6 C49 125.6(7) . . ?
O12 N6 C51 119.7(7) . . ?
C49 N6 C51 114.0(7) . . ?
C31 N4 Cu1 122.0(6) . . ?
C32 N4 Cu1 121.2(6) . . ?
C32 N4 C31 116.8(7) . . ?
N2 C7 N1 107.0(7) . . ?
N2 C7 C8 129.1(7) . . ?
N1 C7 C8 123.9(8) . . ?
O11 N5 C49 125.1(8) . . ?
O11 N5 C55 122.2(7) . . ?
C49 N5 C55 112.0(7) . . ?
F21 C41 C40 112.5(8) . . ?
F19 C41 F21 104.9(8) . . ?
F19 C41 C40 111.3(7) . . ?
F20 C41 F21 108.0(8) . . ?
F20 C41 F19 108.1(8) . . ?
F20 C41 C40 111.8(8) . . ?
O9 C42 C43 113.7(7) . . ?
C47 C42 O9 125.1(8) . . ?
C47 C42 C43 121.2(8) . . ?
C9 C8 C7 118.9(7) . . ?
C9 C8 C13 118.6(7) . . ?
C13 C8 C7 122.5(7) . . ?
O5 C29 C28 129.8(9) . . ?
O5 C29 C30 111.2(9) . . ?
C28 C29 C30 119.0(10) . . ?
O13 C40 C41 113.2(7) . . ?
O13 C40 C39 129.7(8) . . ?
C39 C40 C41 117.0(7) . . ?
C42 C47 C48 118.5(9) . . ?
O4 C12 C13 126.0(8) . . ?
O4 C12 C11 114.1(7) . . ?
C13 C12 C11 119.9(7) . . ?
O10 C43 C42 115.3(7) . . ?
O10 C43 C45 124.9(9) . . ?
C45 C43 C42 119.8(8) . . ?
O15 C57 C58 127.1(8) . . ?
O15 C57 C56 114.9(8) . . ?
C58 C57 C56 118.0(9) . . ?
C49 C48 C47 121.0(9) . . ?
C46 C48 C47 119.9(8) . . ?
C46 C48 C49 119.1(8) . . ?
C8 C9 C10 119.9(8) . . ?
C12 C13 C8 120.7(8) . . ?
O3 C11 C12 114.3(7) . . ?
C10 C11 O3 124.9(8) . . ?
C10 C11 C12 120.7(8) . . ?
N6 C49 N5 106.2(8) . . ?
N6 C49 C48 129.4(7) . . ?
N5 C49 C48 124.4(9) . . ?
N3 C18 C17 123.8(8) . . ?
N4 C31 C35 123.8(9) . . ?
O16 C59 C58 128.5(8) . . ?
O16 C59 C60 115.0(8) . . ?
C58 C59 C60 116.4(8) . . ?
C38 C39 C40 120.9(8) . . ?
O6 C27 C28 130.3(10) . . ?
O6 C27 C26 114.1(10) . . ?
C28 C27 C26 115.6(10) . . ?
O4 C15 C16 106.6(7) . . ?
C57 C58 C59 122.1(9) . . ?
C11 C10 C9 120.1(9) . . ?
N4 C32 C33 122.9(9) . . ?
N6 C51 C50 110.3(7) . . ?
N6 C51 C55 100.3(8) . . ?
N6 C51 C52 105.9(7) . . ?
C50 C51 C55 114.1(8) . . ?
C52 C51 C50 110.8(10) . . ?
C52 C51 C55 114.6(9) . . ?
N2 C2 C4 99.5(7) . . ?
N2 C2 C3 111.2(7) . . ?
N2 C2 C1 105.1(7) . . ?
C3 C2 C4 114.2(8) . . ?
C1 C2 C4 113.7(8) . . ?
C1 C2 C3 112.1(9) . . ?
O14 C38 C39 130.0(8) . . ?
O14 C38 C37 114.4(9) . . ?
C39 C38 C37 115.6(8) . . ?
N1 C4 C2 100.5(6) . . ?
N1 C4 C5 106.6(8) . . ?
N1 C4 C6 109.5(8) . . ?
C5 C4 C2 114.4(8) . . ?
C5 C4 C6 110.0(8) . . ?
C6 C4 C2 115.1(8) . . ?
N3 C19 C20 124.1(8) . . ?
C19 C20 C16 118.6(8) . . ?
C20 C16 C15 119.4(8) . . ?
C17 C16 C15 124.1(8) . . ?
C17 C16 C20 116.5(8) . . ?
C34 C33 C32 119.4(9) . . ?
C29 C28 C27 124.2(10) . . ?
C31 C35 C34 119.7(9) . . ?
C43 C45 C46 120.3(9) . . ?
C45 C46 C48 120.2(8) . . ?
C33 C34 C36 121.0(8) . . ?
C35 C34 C33 117.3(8) . . ?
C35 C34 C36 121.6(8) . . ?
O9 C36 C34 107.6(7) . . ?
O7 C22 C23 131.5(12) . . ?
O7 C22 C21 109.0(12) . . ?
C23 C22 C21 119.5(12) . . ?
O17 C64 C63 128.3(11) . . ?
O17 C64 C65 113.4(13) . . ?
C63 C64 C65 118.1(12) . . ?
C16 C17 C18 120.5(8) . . ?
F29 C60 F28 105.1(8) . . ?
F29 C60 F30 92.4(10) . . ?
F29 C60 C59 111.5(9) . . ?
F29 C60 F01K 120.0(12) . . ?
F28 C60 F30 118.9(11) . . ?
F28 C60 C59 111.8(8) . . ?
F28 C60 F01K 91.6(12) . . ?
F30 C60 C59 114.8(9) . . ?
F01K C60 C59 114.5(10) . . ?
F22 C56 F23 103.8(10) . . ?
F22 C56 C57 114.9(9) . . ?
F23 C56 C57 110.7(10) . . ?
F24 C56 F22 107.6(11) . . ?
F24 C56 F23 107.8(11) . . ?
F24 C56 C57 111.5(10) . . ?
F14 C37 F13 102.7(11) . . ?
F14 C37 C38 112.7(10) . . ?
F15 C37 F14 107.4(12) . . ?
F15 C37 F13 106.8(11) . . ?
F15 C37 C38 115.1(10) . . ?
F13 C37 C38 111.2(10) . . ?
O8 C24 C23 128.4(12) . . ?
O8 C24 C25 113.1(13) . . ?
C23 C24 C25 118.5(12) . . ?
C64 C63 C62 123.1(11) . . ?
O18 C62 C63 127.1(11) . . ?
O18 C62 C61 114.0(12) . . ?
C63 C62 C61 118.9(11) . . ?
F12 C26 C27 115.4(10) . . ?
F12 C26 F11 103.9(13) . . ?
F11 C26 C27 110.6(12) . . ?
F10 C26 F12 107.2(14) . . ?
F10 C26 C27 114.2(12) . . ?
F10 C26 F11 104.5(13) . . ?
F9 C30 C29 112.1(10) . . ?
F7 C30 F9 108.1(11) . . ?
F7 C30 F8 109.0(11) . . ?
F7 C30 C29 114.7(11) . . ?
F8 C30 F9 103.5(10) . . ?
F8 C30 C29 108.9(10) . . ?
N5 C55 C51 100.0(7) . . ?
C53 C55 N5 106.5(11) . . ?
C53 C55 C51 114.3(8) . . ?
C54 C55 N5 107.6(8) . . ?
C54 C55 C51 117.2(13) . . ?
C54 C55 C53 110.1(10) . . ?
C22 C23 C24 123.9(11) . . ?
F18 C61 F16 106.4(11) . . ?
F18 C61 C62 113.6(11) . . ?
F16 C61 C62 107.9(12) . . ?
F17 C61 F18 113.6(14) . . ?
F17 C61 F16 104.2(11) . . ?
F17 C61 C62 110.5(11) . . ?
F25 C65 F27 104.2(11) . . ?
F25 C65 C64 110.3(12) . . ?
F27 C65 C64 111.6(14) . . ?
F26 C65 F25 113.5(16) . . ?
F26 C65 F27 105.1(13) . . ?
F26 C65 C64 111.9(11) . . ?
F6 C21 C22 111.0(11) . . ?
F6 C21 F5 105.4(12) . . ?
F4 C21 F6 113.3(19) . . ?
F4 C21 C22 110.6(11) . . ?
F4 C21 F5 106.3(13) . . ?
F5 C21 C22 109.9(16) . . ?
F3 C25 C24 116.5(17) . . ?
F3 C25 F2 98.4(14) . . ?
F1 C25 F3 112.7(12) . . ?
F1 C25 C24 115.5(13) . . ?
F1 C25 F2 101.8(19) . . ?
F2 C25 C24 109.1(12) . . ?

_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_ho
_audit_block_doi                 10.5517/ccdc.csd.cc29gj3f
_database_code_depnum_ccdc_archive 'CCDC 2129114'
loop_
_audit_author_name
_audit_author_address
'Dong HuiYang'
;ZSTU
China
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_audit_creation_date             2019-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H50 Cu F30 Ho N6 O18'
_chemical_formula_sum            'C65 H50 Cu F30 Ho N6 O18'
_chemical_formula_weight         2001.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.0246(7)
_cell_length_b                   19.5088(8)
_cell_length_c                   23.2859(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.972(2)
_cell_angle_gamma                90
_cell_volume                     8064.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      51.602
_cell_measurement_theta_min      3.183
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.3666
_exptl_absorpt_correction_T_min  0.1759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1429 before and 0.0878 after correction. The Ratio of minimum to maximum transmission is 0.4798. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            73964
_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         25.314
_diffrn_reflns_theta_min         1.147
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10187
_reflns_number_total             14671
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         14671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.049
_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)+(0.1070P)²+18.9017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2007
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C40(H40), C31(H31), C18(H18), C58(H58), C13(H13), C32(H32), C9(H9),
 C35(H35), C33(H33), C43(H43), C19(H19), C63(H63), C42(H42), C53(H53), C17(H17),
  C20(H20), C28(H28), C23(H23)
2.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C6(H6A,H6B,H6C), C37(H37A,H37B,H37C), C4(H4A,H4B,H4C),
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C49(H49A,H49B,H49C), C14(H14A,H14B,H14C),
 C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 1.19096(2) 0.29924(2) 0.69022(2) 0.04557(14) Uani 1 1 d . . . . .
Cu1 Cu 0.69111(5) 0.22836(6) 0.44300(4) 0.0559(3) Uani 1 1 d . . . . .
O16 O 1.2478(2) 0.2051(2) 0.7459(2) 0.0411(11) Uani 1 1 d . . . . .
O17 O 1.2638(2) 0.2499(2) 0.62833(19) 0.0416(11) Uani 1 1 d . . . . .
O11 O 1.1404(2) 0.4010(2) 0.72374(19) 0.0396(10) Uani 1 1 d . . . . .
O12 O 1.2871(2) 0.3487(2) 0.7571(2) 0.0442(11) Uani 1 1 d . . . . .
F18 F 1.2728(3) 0.0361(2) 0.7920(2) 0.0654(12) Uani 1 1 d . . . . .
O2 O 0.1158(2) 0.2314(2) 0.25842(18) 0.0381(10) Uani 1 1 d . . . . .
O15 O 1.1300(2) 0.1993(2) 0.6471(2) 0.0419(11) Uani 1 1 d . . . . .
O14 O 1.0980(3) 0.3370(2) 0.6156(2) 0.0484(12) Uani 1 1 d . . . . .
O9 O 1.0681(2) 0.2783(3) 0.4445(2) 0.0503(12) Uani 1 1 d . . . . .
F16 F 1.3614(3) 0.0984(3) 0.7709(2) 0.0773(15) Uani 1 1 d . . . . .
F17 F 1.3035(3) 0.1282(2) 0.83873(19) 0.0688(13) Uani 1 1 d . . . . .
N3 N 0.5790(3) 0.2311(3) 0.4330(2) 0.0418(13) Uani 1 1 d . . . . .
O10 O 1.0872(3) 0.3842(3) 0.3847(2) 0.0527(12) Uani 1 1 d . . . . .
F26 F 1.4250(2) 0.3747(3) 0.8056(2) 0.0762(14) Uani 1 1 d . . . . .
O8 O 0.6990(3) 0.1780(3) 0.5200(2) 0.0508(12) Uani 1 1 d . . . . .
O3 O 0.3126(3) 0.1798(3) 0.4344(2) 0.0545(13) Uani 1 1 d . . . . .
F29 F 1.0530(3) 0.4959(3) 0.7631(3) 0.0836(16) Uani 1 1 d . . . . .
N2 N 0.0560(3) 0.2053(3) 0.2754(2) 0.0360(12) Uani 1 1 d . . . . .
O13 O 1.2445(3) 0.3912(3) 0.6431(2) 0.0521(12) Uani 1 1 d . . . . .
N1 N -0.0187(3) 0.1509(3) 0.3242(3) 0.0446(14) Uani 1 1 d . . . . .
O4 O 0.2963(3) 0.0696(3) 0.4869(2) 0.0582(14) Uani 1 1 d . . . . .
N4 N 0.8032(3) 0.2266(3) 0.4516(2) 0.0466(14) Uani 1 1 d . . . . .
F10 F 0.7767(3) 0.1761(3) 0.6687(2) 0.0861(16) Uani 1 1 d . . . . .
O6 O 0.6864(3) 0.2759(3) 0.3664(2) 0.0599(14) Uani 1 1 d . . . . .
F20 F 0.9619(3) 0.3528(3) 0.5609(2) 0.0835(16) Uani 1 1 d . . . . .
O1 O -0.0420(3) 0.1169(3) 0.3639(2) 0.0628(15) Uani 1 1 d . . . . .
O7 O 0.6934(3) 0.3261(3) 0.4949(2) 0.0551(13) Uani 1 1 d . . . . .
O5 O 0.6810(3) 0.1300(3) 0.3927(2) 0.0634(15) Uani 1 1 d . . . . .
F28 F 1.0998(4) 0.5396(3) 0.6949(2) 0.0951(19) Uani 1 1 d . . . . .
F19 F 1.0042(4) 0.4216(3) 0.5014(2) 0.0944(18) Uani 1 1 d . . . . .
C7 C 0.0559(3) 0.1644(3) 0.3209(3) 0.0402(15) Uani 1 1 d . . . . .
N5 N 1.3239(3) 0.2680(3) 0.6075(2) 0.0441(13) Uani 1 1 d . . . . .
F11 F 0.8025(5) 0.1123(4) 0.6009(3) 0.127(3) Uani 1 1 d . . . . .
F7 F 0.6810(4) 0.4450(3) 0.5484(3) 0.106(2) Uani 1 1 d . . . . .
F1 F 0.7119(3) 0.3468(4) 0.2720(2) 0.103(2) Uani 1 1 d . . . . .
F30 F 1.1452(3) 0.5631(3) 0.7835(3) 0.122(3) Uani 1 1 d . . . . .
F27 F 1.3859(3) 0.4553(4) 0.8522(3) 0.124(3) Uani 1 1 d . . . . .
N6 N 1.3988(3) 0.3114(4) 0.5522(3) 0.0599(18) Uani 1 1 d . . . . .
O18 O 1.4219(3) 0.3409(4) 0.5102(2) 0.080(2) Uani 1 1 d . . . . .
F21 F 0.9793(4) 0.4603(4) 0.5822(3) 0.129(3) Uani 1 1 d . . . . .
C39 C 1.1373(4) 0.3102(4) 0.4607(3) 0.0405(15) Uani 1 1 d . . . . .
F23 F 1.3315(4) 0.4782(3) 0.5943(3) 0.106(2) Uani 1 1 d . . . . .
C12 C 0.1700(4) 0.0521(4) 0.4326(3) 0.0527(18) Uani 1 1 d . . . . .
H12 H 0.1640 0.0099 0.4516 0.063 Uiso 1 1 calc R . . . .
C40 C 1.1934(3) 0.2886(3) 0.5042(3) 0.0388(15) Uani 1 1 d . . . . .
H40 H 1.1862 0.2494 0.5268 0.047 Uiso 1 1 calc R . . . .
C57 C 1.1709(4) 0.4533(3) 0.7488(3) 0.0413(15) Uani 1 1 d . . . . .
C41 C 1.2615(4) 0.3246(4) 0.5151(3) 0.0444(16) Uani 1 1 d . . . . .
C31 C 0.8404(4) 0.2803(4) 0.4370(3) 0.0509(18) Uani 1 1 d . . . . .
H31 H 0.8125 0.3190 0.4204 0.061 Uiso 1 1 calc R . . . .
C18 C 0.5400(4) 0.1771(4) 0.4463(3) 0.0433(16) Uani 1 1 d . . . . .
H18 H 0.5667 0.1376 0.4623 0.052 Uiso 1 1 calc R . . . .
C58 C 1.2462(4) 0.4617(4) 0.7738(3) 0.0503(18) Uani 1 1 d . . . . .
H58 H 1.2626 0.5045 0.7910 0.060 Uiso 1 1 calc R . . . .
F25 F 1.4064(3) 0.4713(4) 0.7662(4) 0.146(4) Uani 1 1 d . . . . .
C8 C 0.1190(3) 0.1377(3) 0.3627(3) 0.0361(14) Uani 1 1 d . . . . .
C59 C 1.2980(4) 0.4090(4) 0.7744(3) 0.0462(17) Uani 1 1 d . . . . .
F12 F 0.6941(5) 0.1107(3) 0.6236(3) 0.120(3) Uani 1 1 d . . . . .
C13 C 0.1112(4) 0.0775(3) 0.3907(3) 0.0444(16) Uani 1 1 d . . . . .
H13 H 0.0654 0.0525 0.3817 0.053 Uiso 1 1 calc R . . . .
C32 C 0.8430(4) 0.1716(4) 0.4719(3) 0.0519(18) Uani 1 1 d . . . . .
H32 H 0.8166 0.1318 0.4807 0.062 Uiso 1 1 calc R . . . .
C10 C 0.2448(3) 0.1495(4) 0.4167(3) 0.0426(16) Uani 1 1 d . . . . .
C16 C 0.4219(4) 0.2303(4) 0.4126(3) 0.0450(16) Uani 1 1 d . . . . .
C9 C 0.1871(3) 0.1748(3) 0.3755(3) 0.0380(14) Uani 1 1 d . . . . .
H9 H 0.1931 0.2166 0.3559 0.046 Uiso 1 1 calc R . . . .
C52 C 1.2400(4) 0.1420(4) 0.7414(3) 0.0427(16) Uani 1 1 d . . . . .
C35 C 0.9187(4) 0.2827(4) 0.4447(3) 0.0474(17) Uani 1 1 d . . . . .
H35 H 0.9436 0.3226 0.4345 0.057 Uiso 1 1 calc R . . . .
C5 C -0.0224(3) 0.2308(4) 0.2492(3) 0.0444(16) Uani 1 1 d . . . . .
C34 C 0.9595(4) 0.2262(4) 0.4676(3) 0.0446(16) Uani 1 1 d . . . . .
C38 C 1.1463(4) 0.3682(4) 0.4269(3) 0.0468(17) Uani 1 1 d . . . . .
C11 C 0.2363(4) 0.0879(4) 0.4465(3) 0.0472(17) Uani 1 1 d . . . . .
F14 F 1.0998(5) 0.0967(3) 0.5617(3) 0.122(3) Uani 1 1 d . . . . .
C33 C 0.9210(4) 0.1695(4) 0.4808(3) 0.0489(17) Uani 1 1 d . . . . .
H33 H 0.9473 0.1293 0.4957 0.059 Uiso 1 1 calc R . . . .
F22 F 1.2397(4) 0.5381(4) 0.5593(4) 0.141(3) Uani 1 1 d . . . . .
C43 C 1.2121(4) 0.4049(4) 0.4390(3) 0.0481(17) Uani 1 1 d . . . . .
H43 H 1.2180 0.4452 0.4174 0.058 Uiso 1 1 calc R . . . .
C51 C 1.2952(4) 0.1006(4) 0.7854(3) 0.0489(17) Uani 1 1 d . . . . .
C19 C 0.5397(4) 0.2861(4) 0.4094(3) 0.0502(18) Uani 1 1 d . . . . .
H19 H 0.5667 0.3250 0.3997 0.060 Uiso 1 1 calc R . . . .
C54 C 1.1393(4) 0.1373(4) 0.6574(3) 0.0451(16) Uani 1 1 d . . . . .
C15 C 0.3375(4) 0.2325(4) 0.3996(3) 0.0447(16) Uani 1 1 d . . . . .
H15A H 0.3189 0.2778 0.4100 0.054 Uiso 1 1 calc R . . . .
H15B H 0.3190 0.2240 0.3577 0.054 Uiso 1 1 calc R . . . .
C63 C 1.1397(5) 0.4436(4) 0.5824(4) 0.064(2) Uani 1 1 d . . . . .
H63 H 1.1245 0.4824 0.5586 0.077 Uiso 1 1 calc R . . . .
C42 C 1.2701(4) 0.3834(4) 0.4826(3) 0.0526(19) Uani 1 1 d . . . . .
H42 H 1.3158 0.4087 0.4903 0.063 Uiso 1 1 calc R . . . .
F2 F 0.5949(5) 0.3458(5) 0.2756(4) 0.144(3) Uani 1 1 d . . . . .
F13 F 1.0177(4) 0.1097(4) 0.6091(4) 0.138(3) Uani 1 1 d . . . . .
C53 C 1.1895(3) 0.1050(3) 0.6990(3) 0.0366(14) Uani 1 1 d . . . . .
H53 H 1.1909 0.0563 0.6996 0.044 Uiso 1 1 calc R . . . .
F6 F 0.6037(5) 0.0562(4) 0.2599(3) 0.141(3) Uani 1 1 d . . . . .
F5 F 0.5800(5) 0.0309(4) 0.3433(4) 0.140(3) Uani 1 1 d . . . . .
C2 C -0.0712(4) 0.1753(4) 0.2708(3) 0.0506(18) Uani 1 1 d . . . . .
C27 C 0.7232(4) 0.2049(4) 0.5699(3) 0.0532(19) Uani 1 1 d . . . . .
F15 F 1.0925(5) 0.0273(3) 0.6263(3) 0.166(4) Uani 1 1 d . . . . .
C64 C 1.2140(5) 0.4389(4) 0.6109(4) 0.061(2) Uani 1 1 d . . . . .
C62 C 1.0880(5) 0.3936(4) 0.5878(3) 0.0538(19) Uani 1 1 d . . . . .
C44 C 1.3244(4) 0.3020(4) 0.5579(3) 0.0467(17) Uani 1 1 d . . . . .
C36 C 1.0450(4) 0.2280(4) 0.4813(3) 0.0472(17) Uani 1 1 d . . . . .
H36A H 1.0624 0.2401 0.5228 0.057 Uiso 1 1 calc R . . . .
H36B H 1.0661 0.1827 0.4738 0.057 Uiso 1 1 calc R . . . .
C17 C 0.4618(4) 0.1765(4) 0.4375(3) 0.0456(16) Uani 1 1 d . . . . .
H17 H 0.4362 0.1378 0.4491 0.055 Uiso 1 1 calc R . . . .
F4 F 0.6879(5) 0.0137(4) 0.3268(3) 0.149(4) Uani 1 1 d . . . . .
C20 C 0.4631(4) 0.2883(4) 0.3987(3) 0.0486(18) Uani 1 1 d . . . . .
H20 H 0.4375 0.3281 0.3822 0.058 Uiso 1 1 calc R . . . .
C48 C 1.4000(4) 0.2407(5) 0.6339(3) 0.057(2) Uani 1 1 d . . . . .
C28 C 0.7302(4) 0.2712(4) 0.5865(3) 0.0545(19) Uani 1 1 d . . . . .
H28 H 0.7476 0.2809 0.6265 0.065 Uiso 1 1 calc R . . . .
F3 F 0.6355(5) 0.2834(5) 0.2156(2) 0.158(4) Uani 1 1 d . . . . .
C50 C 1.4100(4) 0.2429(5) 0.7005(3) 0.066(2) Uani 1 1 d . . . . .
H50A H 1.4046 0.2902 0.7133 0.098 Uiso 1 1 calc GR . . . .
H50B H 1.4602 0.2258 0.7173 0.098 Uiso 1 1 calc GR . . . .
H50C H 1.3716 0.2140 0.7136 0.098 Uiso 1 1 calc GR . . . .
C60 C 1.3796(4) 0.4273(4) 0.7998(4) 0.059(2) Uani 1 1 d . . . . .
C6 C -0.0305(5) 0.2347(5) 0.1833(3) 0.067(2) Uani 1 1 d . . . . .
H6A H -0.0012 0.2736 0.1726 0.101 Uiso 1 1 calc GR . . . .
H6B H -0.0837 0.2409 0.1661 0.101 Uiso 1 1 calc GR . . . .
H6C H -0.0118 0.1922 0.1685 0.101 Uiso 1 1 calc GR . . . .
C29 C 0.7134(4) 0.3262(4) 0.5483(4) 0.0556(19) Uani 1 1 d . . . . .
C45 C 1.4519(4) 0.2900(5) 0.6070(3) 0.070(3) Uani 1 1 d . . . . .
C56 C 1.1192(5) 0.5141(4) 0.7481(4) 0.057(2) Uani 1 1 d . . . . .
C37 C 1.0982(5) 0.4376(4) 0.3459(4) 0.063(2) Uani 1 1 d . . . . .
H37A H 1.0512 0.4458 0.3186 0.095 Uiso 1 1 calc GR . . . .
H37B H 1.1378 0.4243 0.3240 0.095 Uiso 1 1 calc GR . . . .
H37C H 1.1133 0.4795 0.3680 0.095 Uiso 1 1 calc GR . . . .
F24 F 1.2731(6) 0.5381(4) 0.6487(4) 0.170(4) Uani 1 1 d . . . . .
C4 C -0.0277(5) 0.3009(4) 0.2774(4) 0.065(2) Uani 1 1 d . . . . .
H4A H -0.0182 0.2959 0.3199 0.098 Uiso 1 1 calc GR . . . .
H4B H -0.0782 0.3199 0.2647 0.098 Uiso 1 1 calc GR . . . .
H4C H 0.0098 0.3318 0.2657 0.098 Uiso 1 1 calc GR . . . .
C24 C 0.6638(4) 0.2507(6) 0.3174(4) 0.064(2) Uani 1 1 d . . . . .
C22 C 0.6559(4) 0.1296(5) 0.3399(4) 0.068(2) Uani 1 1 d . . . . .
C1 C -0.1439(4) 0.1996(5) 0.2874(4) 0.075(3) Uani 1 1 d . . . . .
H1A H -0.1739 0.1600 0.2955 0.112 Uiso 1 1 calc GR . . . .
H1B H -0.1723 0.2263 0.2553 0.112 Uiso 1 1 calc GR . . . .
H1C H -0.1329 0.2284 0.3224 0.112 Uiso 1 1 calc GR . . . .
C3 C -0.0857(5) 0.1134(5) 0.2301(4) 0.074(3) Uani 1 1 d . . . . .
H3A H -0.0394 0.1017 0.2156 0.111 Uiso 1 1 calc GR . . . .
H3B H -0.1255 0.1246 0.1971 0.111 Uiso 1 1 calc GR . . . .
H3C H -0.1015 0.0743 0.2515 0.111 Uiso 1 1 calc GR . . . .
F9 F 0.7030(9) 0.3974(4) 0.6292(4) 0.224(7) Uani 1 1 d . . . . .
C26 C 0.7481(6) 0.1507(5) 0.6163(4) 0.073(3) Uani 1 1 d . . . . .
C61 C 1.0067(6) 0.4050(5) 0.5595(4) 0.074(3) Uani 1 1 d . . . . .
C55 C 1.0871(6) 0.0903(5) 0.6150(4) 0.070(3) Uani 1 1 d . . . . .
C49 C 1.4012(5) 0.1671(5) 0.6122(5) 0.082(3) Uani 1 1 d . . . . .
H49A H 1.3600 0.1412 0.6244 0.124 Uiso 1 1 calc GR . . . .
H49B H 1.4494 0.1458 0.6285 0.124 Uiso 1 1 calc GR . . . .
H49C H 1.3948 0.1670 0.5695 0.124 Uiso 1 1 calc GR . . . .
C23 C 0.6471(5) 0.1857(6) 0.3007(4) 0.071(3) Uani 1 1 d . . . . .
H23 H 0.6285 0.1769 0.2607 0.085 Uiso 1 1 calc R . . . .
C14 C 0.2912(5) 0.0070(5) 0.5184(4) 0.077(3) Uani 1 1 d . . . . .
H14A H 0.2841 -0.0316 0.4911 0.116 Uiso 1 1 calc GR . . . .
H14B H 0.2483 0.0095 0.5391 0.116 Uiso 1 1 calc GR . . . .
H14C H 0.3377 0.0002 0.5467 0.116 Uiso 1 1 calc GR . . . .
C47 C 1.5210(4) 0.2585(8) 0.5893(4) 0.107(4) Uani 1 1 d . . . . .
H47A H 1.5086 0.2127 0.5730 0.161 Uiso 1 1 calc GR . . . .
H47B H 1.5610 0.2548 0.6235 0.161 Uiso 1 1 calc GR . . . .
H47C H 1.5382 0.2874 0.5598 0.161 Uiso 1 1 calc GR . . . .
C65 C 1.2660(7) 0.4988(5) 0.6046(4) 0.080(3) Uani 1 1 d . . . . .
F8 F 0.7879(5) 0.4194(4) 0.5855(6) 0.187(5) Uani 1 1 d . . . . .
C46 C 1.4718(5) 0.3565(6) 0.6423(4) 0.088(3) Uani 1 1 d . . . . .
C21 C 0.6341(8) 0.0576(7) 0.3152(5) 0.105(4) Uani 1 1 d . . . . .
C25 C 0.6507(7) 0.3087(8) 0.2695(4) 0.101(4) Uani 1 1 d . . . . .
C30 C 0.7203(8) 0.3984(6) 0.5772(5) 0.091(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O16 2.376(4) . ?
Ho1 O17 2.321(4) . ?
Ho1 O11 2.371(4) . ?
Ho1 O12 2.329(5) . ?
Ho1 O2 2.337(4) 4_666 ?
Ho1 O15 2.374(5) . ?
Ho1 O14 2.314(5) . ?
Ho1 O13 2.391(5) . ?
Cu1 N3 1.995(5) . ?
Cu1 O8 2.027(5) . ?
Cu1 N4 1.996(5) . ?
Cu1 O6 2.000(5) . ?
Cu1 O7 2.253(6) . ?
Cu1 O5 2.238(6) . ?
O16 C52 1.241(8) . ?
O17 N5 1.309(6) . ?
O11 C57 1.254(8) . ?
O12 C59 1.249(8) . ?
F18 C51 1.339(9) . ?
O2 Ho1 2.337(4) 4_465 ?
O2 N2 1.313(6) . ?
O15 C54 1.239(8) . ?
O14 C62 1.279(9) . ?
O9 C39 1.386(8) . ?
O9 C36 1.413(8) . ?
F16 C51 1.297(8) . ?
F17 C51 1.338(8) . ?
N3 C18 1.332(9) . ?
N3 C19 1.348(9) . ?
O10 C38 1.354(8) . ?
O10 C37 1.415(9) . ?
F26 C60 1.305(9) . ?
O8 C27 1.282(9) . ?
O3 C10 1.355(8) . ?
O3 C15 1.429(8) . ?
F29 C56 1.349(10) . ?
N2 C7 1.328(8) . ?
N2 C5 1.522(8) . ?
O13 C64 1.260(10) . ?
N1 O1 1.267(7) . ?
N1 C7 1.386(8) . ?
N1 C2 1.503(9) . ?
O4 C11 1.353(8) . ?
O4 C14 1.438(9) . ?
N4 C31 1.320(9) . ?
N4 C32 1.332(10) . ?
F10 C26 1.334(10) . ?
O6 C24 1.246(10) . ?
F20 C61 1.303(12) . ?
O7 C29 1.233(9) . ?
O5 C22 1.234(10) . ?
F28 C56 1.324(9) . ?
F19 C61 1.385(10) . ?
C7 C8 1.459(9) . ?
N5 C44 1.334(9) . ?
N5 C48 1.500(9) . ?
F11 C26 1.332(10) . ?
F7 C30 1.272(12) . ?
F1 C25 1.324(11) . ?
F30 C56 1.295(9) . ?
F27 C60 1.325(10) . ?
N6 O18 1.267(8) . ?
N6 C44 1.382(9) . ?
N6 C45 1.516(10) . ?
F21 C61 1.334(10) . ?
C39 C40 1.369(9) . ?
C39 C38 1.403(10) . ?
F23 C65 1.308(12) . ?
C12 C13 1.401(10) . ?
C12 C11 1.374(10) . ?
C40 C41 1.400(9) . ?
C57 C58 1.392(10) . ?
C57 C56 1.508(10) . ?
C41 C42 1.397(10) . ?
C41 C44 1.441(10) . ?
C31 C35 1.393(10) . ?
C18 C17 1.390(9) . ?
C58 C59 1.387(10) . ?
F25 C60 1.309(10) . ?
C8 C13 1.363(9) . ?
C8 C9 1.411(9) . ?
C59 C60 1.528(10) . ?
F12 C26 1.282(12) . ?
C32 C33 1.385(10) . ?
C10 C9 1.379(9) . ?
C10 C11 1.408(10) . ?
C16 C15 1.498(9) . ?
C16 C17 1.345(10) . ?
C16 C20 1.421(10) . ?
C52 C51 1.529(10) . ?
C52 C53 1.419(9) . ?
C35 C34 1.380(10) . ?
C5 C2 1.534(10) . ?
C5 C6 1.519(10) . ?
C5 C4 1.526(11) . ?
C34 C33 1.369(10) . ?
C34 C36 1.518(9) . ?
C38 C43 1.372(10) . ?
F14 C55 1.306(11) . ?
F22 C65 1.323(12) . ?
C43 C42 1.391(10) . ?
C19 C20 1.361(10) . ?
C54 C53 1.360(9) . ?
C54 C55 1.543(11) . ?
C63 C64 1.391(12) . ?
C63 C62 1.370(12) . ?
F2 C25 1.266(16) . ?
F13 C55 1.292(12) . ?
F6 C21 1.310(13) . ?
F5 C21 1.369(16) . ?
C2 C1 1.506(10) . ?
C2 C3 1.529(11) . ?
C27 C28 1.348(11) . ?
C27 C26 1.523(11) . ?
F15 C55 1.257(10) . ?
C64 C65 1.522(12) . ?
C62 C61 1.515(12) . ?
F4 C21 1.287(12) . ?
C48 C50 1.530(11) . ?
C48 C45 1.549(12) . ?
C48 C49 1.525(13) . ?
C28 C29 1.394(11) . ?
F3 C25 1.332(13) . ?
C29 C30 1.557(13) . ?
C45 C47 1.509(12) . ?
C45 C46 1.544(14) . ?
F24 C65 1.271(11) . ?
C24 C23 1.345(13) . ?
C24 C25 1.578(15) . ?
C22 C23 1.416(14) . ?
C22 C21 1.544(16) . ?
F9 C30 1.302(13) . ?
F8 C30 1.268(14) . ?

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
O16 Ho1 O13 131.30(17) . . ?
O17 Ho1 O16 77.33(15) . . ?
O17 Ho1 O11 147.44(15) . . ?
O17 Ho1 O12 98.70(16) . . ?
O17 Ho1 O2 140.62(16) . 4_666 ?
O17 Ho1 O15 70.53(15) . . ?
O17 Ho1 O13 73.14(16) . . ?
O11 Ho1 O16 128.42(15) . . ?
O11 Ho1 O15 130.58(15) . . ?
O11 Ho1 O13 74.43(16) . . ?
O12 Ho1 O16 75.79(16) . . ?
O12 Ho1 O11 73.58(16) . . ?
O12 Ho1 O2 95.93(15) . 4_666 ?
O12 Ho1 O15 149.22(16) . . ?
O12 Ho1 O13 71.54(17) . . ?
O2 Ho1 O16 71.18(15) 4_666 . ?
O2 Ho1 O11 71.91(15) 4_666 . ?
O2 Ho1 O15 78.28(15) 4_666 . ?
O2 Ho1 O13 146.21(16) 4_666 . ?
O15 Ho1 O16 73.73(17) . . ?
O15 Ho1 O13 128.05(16) . . ?
O14 Ho1 O16 147.46(17) . . ?
O14 Ho1 O17 94.58(16) . . ?
O14 Ho1 O11 73.24(16) . . ?
O14 Ho1 O12 136.74(18) . . ?
O14 Ho1 O2 99.33(16) . 4_666 ?
O14 Ho1 O15 73.86(17) . . ?
O14 Ho1 O13 73.40(18) . . ?
N3 Cu1 O8 91.8(2) . . ?
N3 Cu1 N4 178.9(2) . . ?
N3 Cu1 O6 89.9(2) . . ?
N3 Cu1 O7 87.9(2) . . ?
N3 Cu1 O5 88.4(2) . . ?
O8 Cu1 O7 86.8(2) . . ?
O8 Cu1 O5 92.0(2) . . ?
N4 Cu1 O8 89.3(2) . . ?
N4 Cu1 O6 89.0(2) . . ?
N4 Cu1 O7 92.1(2) . . ?
N4 Cu1 O5 91.6(2) . . ?
O6 Cu1 O8 177.9(2) . . ?
O6 Cu1 O7 94.6(2) . . ?
O6 Cu1 O5 86.8(2) . . ?
O5 Cu1 O7 176.12(19) . . ?
C52 O16 Ho1 133.6(4) . . ?
N5 O17 Ho1 135.3(4) . . ?
C57 O11 Ho1 132.2(4) . . ?
C59 O12 Ho1 131.6(4) . . ?
N2 O2 Ho1 135.1(4) . 4_465 ?
C54 O15 Ho1 133.1(4) . . ?
C62 O14 Ho1 132.5(5) . . ?
C39 O9 C36 119.5(5) . . ?
C18 N3 Cu1 121.0(5) . . ?
C18 N3 C19 117.6(6) . . ?
C19 N3 Cu1 121.3(5) . . ?
C38 O10 C37 117.0(6) . . ?
C27 O8 Cu1 124.4(5) . . ?
C10 O3 C15 119.9(5) . . ?
O2 N2 C7 126.0(5) . . ?
O2 N2 C5 120.5(5) . . ?
C7 N2 C5 112.8(5) . . ?
C64 O13 Ho1 131.2(5) . . ?
O1 N1 C7 126.0(6) . . ?
O1 N1 C2 121.9(5) . . ?
C7 N1 C2 111.9(5) . . ?
C11 O4 C14 117.7(6) . . ?
C31 N4 Cu1 120.7(5) . . ?
C31 N4 C32 117.7(6) . . ?
C32 N4 Cu1 121.5(5) . . ?
C24 O6 Cu1 126.2(6) . . ?
C29 O7 Cu1 121.1(5) . . ?
C22 O5 Cu1 120.6(6) . . ?
N2 C7 N1 107.1(6) . . ?
N2 C7 C8 129.7(5) . . ?
N1 C7 C8 123.2(6) . . ?
O17 N5 C44 125.8(5) . . ?
O17 N5 C48 120.5(6) . . ?
C44 N5 C48 112.9(5) . . ?
O18 N6 C44 126.1(6) . . ?
O18 N6 C45 122.1(6) . . ?
C44 N6 C45 111.4(6) . . ?
O9 C39 C38 113.3(6) . . ?
C40 C39 O9 125.3(6) . . ?
C40 C39 C38 121.4(6) . . ?
C11 C12 C13 120.5(7) . . ?
C39 C40 C41 119.6(6) . . ?
O11 C57 C58 127.4(6) . . ?
O11 C57 C56 114.6(6) . . ?
C58 C57 C56 117.9(6) . . ?
C40 C41 C44 122.1(7) . . ?
C42 C41 C40 119.3(7) . . ?
C42 C41 C44 118.5(6) . . ?
N4 C31 C35 122.8(7) . . ?
N3 C18 C17 122.2(6) . . ?
C59 C58 C57 121.6(7) . . ?
C13 C8 C7 119.5(6) . . ?
C13 C8 C9 120.0(6) . . ?
C9 C8 C7 120.5(6) . . ?
O12 C59 C58 128.8(7) . . ?
O12 C59 C60 115.6(6) . . ?
C58 C59 C60 115.6(7) . . ?
C8 C13 C12 120.6(6) . . ?
N4 C32 C33 123.1(7) . . ?
O3 C10 C9 125.9(6) . . ?
O3 C10 C11 113.1(6) . . ?
C9 C10 C11 121.0(6) . . ?
C17 C16 C15 123.8(7) . . ?
C17 C16 C20 117.2(6) . . ?
C20 C16 C15 118.9(7) . . ?
C10 C9 C8 119.2(6) . . ?
O16 C52 C51 114.6(6) . . ?
O16 C52 C53 127.8(6) . . ?
C53 C52 C51 117.5(6) . . ?
C34 C35 C31 118.9(7) . . ?
N2 C5 C2 100.6(5) . . ?
N2 C5 C4 104.1(5) . . ?
C6 C5 N2 109.9(5) . . ?
C6 C5 C2 114.0(6) . . ?
C6 C5 C4 112.9(7) . . ?
C4 C5 C2 114.1(6) . . ?
C35 C34 C36 121.1(6) . . ?
C33 C34 C35 118.3(6) . . ?
C33 C34 C36 120.5(7) . . ?
O10 C38 C39 116.1(6) . . ?
O10 C38 C43 124.9(7) . . ?
C43 C38 C39 119.0(7) . . ?
O4 C11 C12 126.0(7) . . ?
O4 C11 C10 115.2(6) . . ?
C12 C11 C10 118.9(6) . . ?
C34 C33 C32 119.0(7) . . ?
C38 C43 C42 120.5(7) . . ?
F18 C51 C52 113.5(6) . . ?
F16 C51 F18 107.9(6) . . ?
F16 C51 F17 107.2(6) . . ?
F16 C51 C52 111.4(6) . . ?
F17 C51 F18 105.1(6) . . ?
F17 C51 C52 111.3(6) . . ?
N3 C19 C20 123.0(7) . . ?
O15 C54 C53 129.9(7) . . ?
O15 C54 C55 114.1(7) . . ?
C53 C54 C55 116.0(7) . . ?
O3 C15 C16 105.9(6) . . ?
C62 C63 C64 121.5(8) . . ?
C43 C42 C41 120.2(7) . . ?
C54 C53 C52 121.8(6) . . ?
N1 C2 C5 100.4(5) . . ?
N1 C2 C1 109.8(6) . . ?
N1 C2 C3 106.1(7) . . ?
C1 C2 C5 115.9(7) . . ?
C1 C2 C3 110.2(7) . . ?
C3 C2 C5 113.6(7) . . ?
O8 C27 C28 130.7(7) . . ?
O8 C27 C26 111.8(7) . . ?
C28 C27 C26 117.5(7) . . ?
O13 C64 C63 128.2(8) . . ?
O13 C64 C65 114.4(9) . . ?
C63 C64 C65 117.5(8) . . ?
O14 C62 C63 128.5(8) . . ?
O14 C62 C61 112.8(8) . . ?
C63 C62 C61 118.6(8) . . ?
N5 C44 N6 107.5(6) . . ?
N5 C44 C41 128.9(6) . . ?
N6 C44 C41 123.6(6) . . ?
O9 C36 C34 106.4(6) . . ?
C16 C17 C18 120.7(7) . . ?
C19 C20 C16 119.1(7) . . ?
N5 C48 C50 110.2(6) . . ?
N5 C48 C45 100.8(6) . . ?
N5 C48 C49 105.2(6) . . ?
C50 C48 C45 114.8(7) . . ?
C49 C48 C50 110.9(8) . . ?
C49 C48 C45 114.0(7) . . ?
C27 C28 C29 123.8(7) . . ?
F26 C60 F27 106.0(7) . . ?
F26 C60 F25 106.7(7) . . ?
F26 C60 C59 113.6(7) . . ?
F27 C60 C59 112.1(7) . . ?
F25 C60 F27 107.4(8) . . ?
F25 C60 C59 110.6(7) . . ?
O7 C29 C28 129.5(8) . . ?
O7 C29 C30 115.2(8) . . ?
C28 C29 C30 115.3(8) . . ?
N6 C45 C48 100.0(6) . . ?
N6 C45 C46 105.8(8) . . ?
C47 C45 N6 108.2(7) . . ?
C47 C45 C48 116.3(9) . . ?
C47 C45 C46 111.2(8) . . ?
C46 C45 C48 114.0(7) . . ?
F29 C56 C57 111.2(7) . . ?
F28 C56 F29 103.9(7) . . ?
F28 C56 C57 111.7(6) . . ?
F30 C56 F29 105.6(7) . . ?
F30 C56 F28 109.0(8) . . ?
F30 C56 C57 114.7(6) . . ?
O6 C24 C23 131.2(9) . . ?
O6 C24 C25 110.4(9) . . ?
C23 C24 C25 118.3(8) . . ?
O5 C22 C23 128.3(9) . . ?
O5 C22 C21 113.7(10) . . ?
C23 C22 C21 118.0(9) . . ?
F10 C26 C27 114.3(8) . . ?
F11 C26 F10 105.6(8) . . ?
F11 C26 C27 109.9(7) . . ?
F12 C26 F10 106.7(8) . . ?
F12 C26 F11 107.7(9) . . ?
F12 C26 C27 112.3(8) . . ?
F20 C61 F19 107.0(7) . . ?
F20 C61 F21 110.4(9) . . ?
F20 C61 C62 115.6(8) . . ?
F19 C61 C62 108.9(8) . . ?
F21 C61 F19 104.2(8) . . ?
F21 C61 C62 110.1(8) . . ?
F14 C55 C54 111.4(8) . . ?
F13 C55 F14 101.4(8) . . ?
F13 C55 C54 111.4(8) . . ?
F15 C55 F14 105.8(9) . . ?
F15 C55 C54 115.5(8) . . ?
F15 C55 F13 110.2(9) . . ?
C24 C23 C22 123.2(8) . . ?
F23 C65 F22 104.0(8) . . ?
F23 C65 C64 111.9(8) . . ?
F22 C65 C64 112.3(10) . . ?
F24 C65 F23 111.5(11) . . ?
F24 C65 F22 105.5(10) . . ?
F24 C65 C64 111.3(7) . . ?
F6 C21 F5 104.6(11) . . ?
F6 C21 C22 114.9(12) . . ?
F5 C21 C22 108.9(9) . . ?
F4 C21 F6 111.4(9) . . ?
F4 C21 F5 102.7(13) . . ?
F4 C21 C22 113.2(10) . . ?
F1 C25 F3 106.5(9) . . ?
F1 C25 C24 110.4(9) . . ?
F2 C25 F1 110.3(13) . . ?
F2 C25 F3 106.3(11) . . ?
F2 C25 C24 110.8(9) . . ?
F3 C25 C24 112.4(11) . . ?
F7 C30 C29 115.0(8) . . ?
F7 C30 F9 107.4(12) . . ?
F9 C30 C29 112.1(10) . . ?
F8 C30 F7 106.3(11) . . ?
F8 C30 C29 111.2(11) . . ?
F8 C30 F9 104.0(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
