# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1978786'
loop_
_audit_author_name
_audit_author_address
'Sun Juan'
;Nankai University
China
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_audit_creation_date             2020-02-19
_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         'C60 H38 Cu2 F42 Gd N5 O18'
_chemical_formula_sum            'C60 H38 Cu2 F42 Gd N5 O18'
_chemical_formula_weight         2199.28
_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                   21.017(4)
_cell_length_b                   20.553(4)
_cell_length_c                   19.031(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.21(3)
_cell_angle_gamma                90
_cell_volume                     8187(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14597
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.8704
_cell_measurement_theta_min      1.0744
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4308
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            77893
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.462
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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                11286
_reflns_number_total             14431
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.787
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         14431
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0783
_refine_ls_restrained_S_all      1.114
_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)+(0.1290P)²+20.0024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H22B-H23B
 2.52 with sigma of 0.01
 C21-C22
 1.5 with sigma of 0.02
 H22C-H23A
 2.35 with sigma of 0.01
 H15B-H17A
 2.33 with sigma of 0.01
 H23C-H25A
 2.35 with sigma of 0.01
 H23C-H25B
 2.34 with sigma of 0.01
 C15-C14
 1.53 with sigma of 0.001
 C18-C13
 1.53 with sigma of 0.01
 C23-C21
 1.53 with sigma of 0.01
 C25-C20 = C23-C21 = C18-C13 = C15-C14
 1.53 with sigma of 0.001
 C16-C14 = C17-C13 = C22-C21
 1.53 with sigma of 0.01
 C14-C13
 1.53 with sigma of 0.01
3. Rigid bond restraints
 F16, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C13 \\sim C17 \\sim C18: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C40) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(F9) \\sim Ueq: with sigma of 0 and sigma for terminal atoms of 0
Uanis(F4) \\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9), C7(H7), C4(H4), C5(H5), C33(H33), C1(H1), C2(H2), C38(H38),
 C53(H53), C58(H58), C28(H28), C43(H43), C48(H48)
5.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C18(H18A,H18B,H18C), C17(H17A,
 H17B,H17C)
;
_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 0.25150(2) 0.67227(2) 0.45540(2) 0.04670(16) Uani 1 1 d . . . . .
Cu1 Cu 0.25617(5) 1.17708(5) 0.23151(6) 0.0595(3) Uani 1 1 d . . . . .
Cu2 Cu 0.0000 1.0000 0.5000 0.0524(3) Uani 1 2 d S T P . .
O3 O 0.3181(2) 0.7204(2) 0.5502(2) 0.0464(11) Uani 1 1 d . . . . .
O2 O 0.1684(2) 0.7138(2) 0.5202(3) 0.0540(13) Uani 1 1 d . . . . .
C11 C 0.2996(3) 0.9162(3) 0.4779(4) 0.0450(16) Uani 1 1 d . . . . .
H11 H 0.3383 0.9370 0.4734 0.054 Uiso 1 1 calc R . . . .
O13 O 0.3170(3) 0.7511(3) 0.4083(3) 0.0595(14) Uani 1 1 d . . . . .
O18 O 0.2485(2) 0.6071(2) 0.5584(3) 0.0501(12) Uani 1 1 d . . . . .
O15 O 0.3351(3) 0.5990(3) 0.4530(3) 0.0625(15) Uani 1 1 d . . . . .
O9 O -0.0832(3) 0.9711(3) 0.4618(3) 0.0596(14) Uani 1 1 d . . . . .
C12 C 0.3562(3) 0.8278(3) 0.5489(4) 0.0429(16) Uani 1 1 d . . . . .
N4 N 0.3626(3) 0.7637(3) 0.5598(3) 0.0467(14) Uani 1 1 d . . . . .
C3 C 0.2476(3) 0.9998(3) 0.3962(4) 0.0454(16) Uani 1 1 d . . . . .
O8 O 0.1780(3) 1.2161(3) 0.2580(3) 0.0669(16) Uani 1 1 d . . . . .
O5 O 0.2246(3) 1.2016(3) 0.1339(4) 0.0730(17) Uani 1 1 d . . . . .
C9 C 0.2390(4) 0.8319(3) 0.5286(4) 0.0454(16) Uani 1 1 d . . . . .
H9 H 0.2368 0.7968 0.5593 0.055 Uiso 1 1 calc R . . . .
N1 N 0.2542(3) 1.1058(3) 0.3054(4) 0.0523(15) Uani 1 1 d . . . . .
O17 O 0.1807(3) 0.5873(3) 0.4286(3) 0.0681(16) Uani 1 1 d . . . . .
O16 O 0.2609(3) 0.6429(3) 0.3356(3) 0.0675(16) Uani 1 1 d . . . . .
C54 C 0.2963(4) 0.6050(4) 0.3056(4) 0.057(2) Uani 1 1 d . . . . .
O7 O 0.3084(3) 1.2580(3) 0.2776(4) 0.0729(17) Uani 1 1 d . . . . .
C7 C 0.1862(3) 0.9103(3) 0.4502(4) 0.0484(17) Uani 1 1 d . . . . .
H7 H 0.1488 0.9262 0.4264 0.058 Uiso 1 1 calc R . . . .
O6 O 0.3355(3) 1.1467(3) 0.1996(3) 0.0690(16) Uani 1 1 d . . . . .
C6 C 0.2430(3) 0.9412(3) 0.4429(4) 0.0439(16) Uani 1 1 d . . . . .
N5 N 0.4149(3) 0.8558(3) 0.5634(4) 0.0546(16) Uani 1 1 d . . . . .
C32 C 0.1719(4) 1.2753(4) 0.2741(4) 0.0520(18) Uani 1 1 d . . . . .
F36 F 0.2898(5) 0.6654(4) 0.1995(3) 0.122(3) Uani 1 1 d . . . . .
C4 C 0.3016(4) 1.0117(4) 0.3602(4) 0.0518(18) Uani 1 1 d . . . . .
H4 H 0.3366 0.9839 0.3665 0.062 Uiso 1 1 calc R . . . .
F25 F 0.3976(3) 0.8542(3) 0.3875(4) 0.098(2) Uani 1 1 d . . . . .
N3 N 0.1211(3) 0.7546(3) 0.5090(4) 0.0550(16) Uani 1 1 d . . . . .
O14 O 0.1846(3) 0.7411(3) 0.3800(3) 0.0696(17) Uani 1 1 d . . . . .
C10 C 0.2980(3) 0.8599(3) 0.5195(3) 0.0405(15) Uani 1 1 d . . . . .
F27 F 0.4141(3) 0.7717(3) 0.3218(3) 0.103(2) Uani 1 1 d . . . . .
O4 O 0.4271(3) 0.9160(3) 0.5573(3) 0.0652(15) Uani 1 1 d . . . . .
C8 C 0.1842(3) 0.8553(3) 0.4929(4) 0.0449(16) Uani 1 1 d . . . . .
C37 C -0.1040(4) 0.9732(4) 0.3970(5) 0.061(2) Uani 1 1 d . . . . .
N2 N 0.0646(3) 0.8416(3) 0.4882(5) 0.069(2) Uani 1 1 d . . . . .
C5 C 0.3031(4) 1.0634(4) 0.3160(4) 0.0523(18) Uani 1 1 d . . . . .
H5 H 0.3393 1.0699 0.2921 0.063 Uiso 1 1 calc R . . . .
C33 C 0.2179(5) 1.3215(4) 0.2917(5) 0.068(2) Uani 1 1 d . . . . .
H33 H 0.2052 1.3634 0.3026 0.082 Uiso 1 1 calc R . . . .
F26 F 0.3635(4) 0.8556(4) 0.2773(4) 0.133(3) Uani 1 1 d . . . . .
C27 C 0.2548(5) 1.1960(5) 0.0816(6) 0.076(3) Uani 1 1 d . . . . .
O1 O 0.0502(3) 0.9004(3) 0.4720(4) 0.084(2) Uani 1 1 d . . . . .
C13 C 0.4303(4) 0.7440(4) 0.5814(4) 0.069(2) Uani 1 1 d D U . . .
C52 C 0.3595(4) 0.5645(4) 0.4078(4) 0.0554(19) Uani 1 1 d . . . . .
F33 F 0.3859(4) 0.4768(3) 0.4820(4) 0.117(2) Uani 1 1 d . . . . .
F39 F 0.2320(7) 0.4671(4) 0.6531(4) 0.191(6) Uani 1 1 d . . . . .
F35 F 0.2196(4) 0.5930(4) 0.2066(4) 0.127(3) Uani 1 1 d . . . . .
C20 C 0.0539(4) 0.7294(4) 0.5083(6) 0.080(3) Uani 1 1 d D . . . .
F1 F 0.2018(4) 1.2786(4) 0.0126(4) 0.126(3) Uani 1 1 d . . . . .
C1 C 0.2026(4) 1.0955(4) 0.3405(5) 0.067(2) Uani 1 1 d . . . . .
H1 H 0.1683 1.1241 0.3337 0.080 Uiso 1 1 calc R . . . .
C19 C 0.1245(4) 0.8181(4) 0.4972(5) 0.0541(19) Uani 1 1 d . . . . .
F31 F 0.4544(3) 0.5507(3) 0.4807(5) 0.133(3) Uani 1 1 d . . . . .
C57 C 0.2265(4) 0.5530(4) 0.5704(4) 0.060(2) Uani 1 1 d . . . . .
F32 F 0.4373(4) 0.4832(3) 0.3931(4) 0.116(2) Uani 1 1 d . . . . .
C2 C 0.1985(4) 1.0437(4) 0.3867(5) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.1624 1.0388 0.4111 0.071 Uiso 1 1 calc R . . . .
F30 F 0.1004(5) 0.7443(5) 0.2620(5) 0.161(4) Uani 1 1 d . . . . .
F29 F 0.1467(6) 0.8287(6) 0.2273(7) 0.220(7) Uani 1 1 d . . . . .
F7 F 0.3689(5) 1.3414(5) 0.3711(7) 0.186(5) Uani 1 1 d . . . . .
C46 C 0.3701(6) 0.8179(5) 0.3339(6) 0.086(3) Uani 1 1 d . . . . .
F34 F 0.3144(4) 0.5632(4) 0.1921(3) 0.124(3) Uani 1 1 d . . . . .
C47 C 0.3090(5) 0.7866(4) 0.3531(5) 0.068(2) Uani 1 1 d . . . . .
C38 C -0.0719(5) 0.9940(6) 0.3414(6) 0.096(4) Uani 1 1 d . . . . .
H38 H -0.0924 0.9932 0.2960 0.115 Uiso 1 1 calc R . . . .
F9 F 0.3529(6) 1.3908(6) 0.2760(5) 0.215(6) Uani 1 1 d . U . . .
C59 C 0.1679(6) 0.5356(4) 0.4573(5) 0.082(3) Uani 1 1 d . . . . .
F8 F 0.3014(5) 1.4082(4) 0.3562(6) 0.170(4) Uani 1 1 d . . . . .
C53 C 0.3439(4) 0.5647(4) 0.3359(5) 0.064(2) Uani 1 1 d . . . . .
H53 H 0.3656 0.5373 0.3073 0.076 Uiso 1 1 calc R . . . .
C34 C 0.2822(5) 1.3080(4) 0.2938(5) 0.065(2) Uani 1 1 d . . . . .
F12 F 0.0619(3) 1.2542(4) 0.2589(7) 0.190(6) Uani 1 1 d . . . . .
C49 C 0.1946(6) 0.7755(5) 0.3300(6) 0.075(3) Uani 1 1 d . . . . .
C29 C 0.3527(5) 1.1520(5) 0.1381(5) 0.068(2) Uani 1 1 d . . . . .
C35 C 0.3284(6) 1.3617(7) 0.3226(8) 0.097(4) Uani 1 1 d . . . . .
F10 F 0.0886(4) 1.3508(5) 0.2549(8) 0.189(5) Uani 1 1 d . . . . .
C31 C 0.1035(5) 1.2952(5) 0.2775(6) 0.080(3) Uani 1 1 d . . . . .
C51 C 0.4107(5) 0.5197(5) 0.4401(6) 0.075(3) Uani 1 1 d . . . . .
C58 C 0.1898(6) 0.5138(4) 0.5233(6) 0.090(4) Uani 1 1 d . . . . .
H58 H 0.1797 0.4718 0.5368 0.108 Uiso 1 1 calc R . . . .
F3 F 0.1654(6) 1.1853(5) 0.0005(6) 0.179(5) Uani 1 1 d . . . . .
F2 F 0.2498(6) 1.2109(10) -0.0426(4) 0.275(10) Uani 1 1 d . . . . .
C26 C 0.2182(8) 1.2174(8) 0.0104(7) 0.115(5) Uani 1 1 d . . . . .
C55 C 0.2808(6) 0.6051(6) 0.2249(6) 0.086(3) Uani 1 1 d . . . . .
C24 C 0.0466(6) 0.6858(9) 0.5704(11) 0.169(9) Uani 1 1 d . . . . .
H24A H 0.0782 0.6519 0.5717 0.253 Uiso 1 1 calc GR . . . .
H24B H 0.0047 0.6668 0.5661 0.253 Uiso 1 1 calc GR . . . .
H24C H 0.0523 0.7108 0.6131 0.253 Uiso 1 1 calc GR . . . .
C56 C 0.2453(6) 0.5264(5) 0.6429(6) 0.080(3) Uani 1 1 d . . . . .
F11 F 0.0911(4) 1.3079(7) 0.3448(6) 0.192(5) Uani 1 1 d . . . . .
C21 C 0.0155(4) 0.7905(5) 0.4962(7) 0.108(5) Uani 1 1 d D . . . .
C50 C 0.1331(9) 0.7947(7) 0.2819(8) 0.123(6) Uani 1 1 d . . . . .
C28 C 0.3176(5) 1.1743(5) 0.0787(5) 0.073(3) Uani 1 1 d . . . . .
H28 H 0.3358 1.1750 0.0359 0.087 Uiso 1 1 calc R . . . .
F37 F 0.2256(8) 0.5585(6) 0.6903(4) 0.226(8) Uani 1 1 d . . . . .
Cu3 Cu 0.5000 1.0000 0.5000 0.0539(4) Uani 1 2 d S T P . .
C30 C 0.4193(6) 1.1315(8) 0.1308(6) 0.097(4) Uani 1 1 d . . . . .
C36 C -0.1719(4) 0.9473(4) 0.3835(5) 0.066(2) Uani 1 1 d . . . . .
C25 C 0.0416(6) 0.6892(8) 0.4408(8) 0.177(10) Uani 1 1 d D . . . .
H25A H 0.0616 0.7098 0.4033 0.266 Uiso 1 1 calc DGR . . . .
H25B H -0.0035 0.6860 0.4282 0.266 Uiso 1 1 calc DGR . . . .
H25C H 0.0591 0.6463 0.4486 0.266 Uiso 1 1 calc GR . . . .
C60 C 0.1208(10) 0.4909(6) 0.4119(9) 0.131(7) Uani 1 1 d . . . . .
O12 O 0.4261(3) 1.0551(3) 0.5030(3) 0.0562(13) Uani 1 1 d . . . . .
O11 O 0.5265(2) 1.0122(3) 0.5992(3) 0.0588(14) Uani 1 1 d . . . . .
F13 F -0.2122(2) 0.9850(3) 0.4155(3) 0.0868(17) Uani 1 1 d . . . . .
F5 F 0.4396(4) 1.1392(5) 0.0690(4) 0.124(3) Uani 1 1 d . . . . .
F15 F -0.1771(3) 0.8885(3) 0.4049(5) 0.127(3) Uani 1 1 d . . . . .
C44 C 0.4925(4) 1.0396(4) 0.6419(4) 0.055(2) Uani 1 1 d . . . . .
F14 F -0.1929(3) 0.9482(4) 0.3149(4) 0.103(2) Uani 1 1 d . . . . .
F41 F 0.0643(5) 0.5198(5) 0.4017(6) 0.172(4) Uani 1 1 d . . . . .
C43 C 0.4351(4) 1.0747(5) 0.6255(5) 0.064(2) Uani 1 1 d . . . . .
H43 H 0.4156 1.0949 0.6616 0.076 Uiso 1 1 calc R . . . .
F42 F 0.1401(6) 0.4834(4) 0.3481(6) 0.166(4) Uani 1 1 d . . . . .
F4 F 0.4587(4) 1.1542(7) 0.1777(6) 0.193(5) Uani 1 1 d . U . . .
F6 F 0.4266(5) 1.0661(6) 0.1383(6) 0.170(5) Uani 1 1 d . . . . .
C48 C 0.2532(6) 0.7979(4) 0.3117(5) 0.078(3) Uani 1 1 d . . . . .
H48 H 0.2547 0.8213 0.2701 0.093 Uiso 1 1 calc R . . . .
F28 F 0.0968(5) 0.8311(5) 0.3188(8) 0.183(6) Uani 1 1 d . . . . .
F40 F 0.1126(7) 0.4348(4) 0.4368(6) 0.245(8) Uani 1 1 d . . . . .
F38 F 0.3044(6) 0.5273(9) 0.6601(7) 0.241(8) Uani 1 1 d . . . . .
F23 F 0.5751(3) 1.0128(3) 0.7304(3) 0.0842(16) Uani 1 1 d . . . . .
F20 F 0.3237(3) 1.1413(4) 0.6025(3) 0.114(3) Uani 1 1 d . . . . .
F24 F 0.4802(3) 0.9859(5) 0.7476(3) 0.118(3) Uani 1 1 d . . . . .
F22 F 0.5089(3) 1.0846(4) 0.7568(4) 0.128(3) Uani 1 1 d . . . . .
F21 F 0.3036(3) 1.0944(4) 0.5063(4) 0.138(3) Uani 1 1 d . . . . .
C42 C 0.4085(4) 1.0795(4) 0.5594(5) 0.055(2) Uani 1 1 d . . . . .
C45 C 0.5149(4) 1.0306(6) 0.7190(5) 0.076(3) Uani 1 1 d . . . . .
C41 C 0.3488(4) 1.1227(5) 0.5463(6) 0.070(2) Uani 1 1 d . . . . .
F19 F 0.3617(5) 1.1763(4) 0.5163(8) 0.190(6) Uani 1 1 d . . . . .
C23 C -0.0349(7) 0.7926(8) 0.4330(8) 0.175(7) Uani 1 1 d D U . . .
H23A H -0.0610 0.8307 0.4361 0.263 Uiso 1 1 calc DGR . . . .
H23B H -0.0612 0.7545 0.4330 0.263 Uiso 1 1 calc DGR . . . .
H23C H -0.0141 0.7941 0.3901 0.263 Uiso 1 1 calc DGR . . . .
C15 C 0.4525(10) 0.8190(9) 0.6798(6) 0.174(8) Uani 1 1 d D U . . .
H15A H 0.4726 0.7834 0.7059 0.261 Uiso 1 1 calc GR . . . .
H15B H 0.4082 0.8208 0.6881 0.261 Uiso 1 1 calc DGR . . . .
H15C H 0.4730 0.8590 0.6950 0.261 Uiso 1 1 calc GR . . . .
C14 C 0.4585(4) 0.8092(5) 0.6010(6) 0.116(5) Uani 1 1 d D . . . .
C16 C 0.5266(4) 0.8272(6) 0.6027(9) 0.120(5) Uani 1 1 d D . . . .
H16A H 0.5402 0.8245 0.5560 0.181 Uiso 1 1 calc GR . . . .
H16B H 0.5517 0.7980 0.6333 0.181 Uiso 1 1 calc GR . . . .
H16C H 0.5323 0.8709 0.6199 0.181 Uiso 1 1 calc GR . . . .
C22 C -0.0185(10) 0.8114(9) 0.5590(8) 0.186(8) Uani 1 1 d D U . . .
H22A H 0.0091 0.8051 0.6014 0.279 Uiso 1 1 calc GR . . . .
H22B H -0.0565 0.7857 0.5612 0.279 Uiso 1 1 calc DGR . . . .
H22C H -0.0299 0.8565 0.5543 0.279 Uiso 1 1 calc DGR . . . .
O10 O -0.0245(3) 0.9762(3) 0.5921(3) 0.0684(16) Uani 1 1 d . . . . .
C39 C 0.0097(6) 0.9839(7) 0.6485(6) 0.098(4) Uani 1 1 d . . . . .
F18 F -0.0506(5) 0.9066(7) 0.7056(5) 0.192(6) Uani 1 1 d . . . . .
F16 F -0.0760(8) 1.0075(7) 0.7160(7) 0.227(7) Uani 1 1 d . U . . .
C40 C -0.0221(12) 0.9583(14) 0.7139(11) 0.179(7) Uani 1 1 d . U . . .
F17 F 0.0081(8) 0.9708(8) 0.7681(7) 0.233(5) Uani 1 1 d . U . . .
C18 C 0.4589(6) 0.7242(9) 0.5135(6) 0.142(5) Uani 1 1 d D U . . .
H18A H 0.4252 0.7121 0.4785 0.212 Uiso 1 1 calc GR . . . .
H18B H 0.4872 0.6879 0.5229 0.212 Uiso 1 1 calc GR . . . .
H18C H 0.4823 0.7601 0.4964 0.212 Uiso 1 1 calc GR . . . .
C17 C 0.4330(7) 0.6911(7) 0.6359(9) 0.146(6) Uani 1 1 d D U . . .
H17A H 0.4220 0.7087 0.6799 0.219 Uiso 1 1 calc DGR . . . .
H17B H 0.4755 0.6735 0.6419 0.219 Uiso 1 1 calc GR . . . .
H17C H 0.4034 0.6573 0.6207 0.219 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
Gd1 O3 2.393(5) . ?
Gd1 O2 2.386(5) . ?
Gd1 O13 2.355(6) . ?
Gd1 O18 2.379(5) . ?
Gd1 O15 2.318(5) . ?
Gd1 O17 2.320(6) . ?
Gd1 O16 2.385(5) . ?
Gd1 O14 2.381(6) . ?
Cu1 O8 1.936(6) . ?
Cu1 O5 1.981(7) . ?
Cu1 N1 2.033(7) . ?
Cu1 O7 2.136(6) . ?
Cu1 O6 1.930(6) . ?
Cu2 O9 1.927(5) . ?
Cu2 O9 1.927(6) 3_576 ?
Cu2 O1 2.386(6) . ?
Cu2 O1 2.386(6) 3_576 ?
Cu2 O10 1.934(6) 3_576 ?
Cu2 O10 1.934(6) . ?
O3 N4 1.293(8) . ?
O2 N3 1.302(8) . ?
C11 C6 1.406(10) . ?
C11 C10 1.404(10) . ?
O13 C47 1.277(10) . ?
O18 C57 1.234(10) . ?
O15 C52 1.259(9) . ?
O9 C37 1.272(10) . ?
C12 N4 1.339(9) . ?
C12 N5 1.367(9) . ?
C12 C10 1.457(10) . ?
N4 C13 1.500(10) . ?
C3 C6 1.505(10) . ?
C3 C4 1.400(10) . ?
C3 C2 1.371(10) . ?
O8 C32 1.266(9) . ?
O5 C27 1.233(13) . ?
C9 C10 1.391(10) . ?
C9 C8 1.372(10) . ?
N1 C5 1.348(10) . ?
N1 C1 1.342(10) . ?
O17 C59 1.237(11) . ?
O16 C54 1.250(10) . ?
C54 C53 1.383(12) . ?
C54 C55 1.540(13) . ?
O7 C34 1.219(11) . ?
C7 C6 1.370(10) . ?
C7 C8 1.396(10) . ?
O6 C29 1.260(11) . ?
N5 O4 1.271(8) . ?
N5 C14 1.467(12) . ?
C32 C33 1.376(12) . ?
C32 C31 1.501(13) . ?
F36 C55 1.349(12) . ?
C4 C5 1.358(11) . ?
F25 C46 1.349(14) . ?
N3 C20 1.504(10) . ?
N3 C19 1.328(10) . ?
O14 C49 1.220(12) . ?
F27 C46 1.359(11) . ?
O4 Cu3 2.611(6) . ?
C8 C19 1.477(10) . ?
C37 C38 1.375(14) . ?
C37 C36 1.522(11) . ?
N2 O1 1.275(8) . ?
N2 C19 1.346(10) . ?
N2 C21 1.490(11) . ?
C33 C34 1.376(14) . ?
F26 C46 1.323(11) . ?
C27 C26 1.559(16) . ?
C27 C28 1.399(15) . ?
C13 C14 1.499(8) . ?
C13 C18 1.5301(11) . ?
C13 C17 1.499(9) . ?
C52 C53 1.378(12) . ?
C52 C51 1.506(13) . ?
F33 C51 1.327(12) . ?
F39 C56 1.269(11) . ?
F35 C55 1.327(13) . ?
C20 C24 1.503(17) . ?
C20 C21 1.497(12) . ?
C20 C25 1.5301(11) . ?
F1 C26 1.306(14) . ?
C1 C2 1.387(12) . ?
F31 C51 1.311(12) . ?
C57 C58 1.386(12) . ?
C57 C56 1.502(13) . ?
F32 C51 1.330(11) . ?
F30 C50 1.281(15) . ?
F29 C50 1.306(18) . ?
F7 C35 1.268(16) . ?
C46 C47 1.512(16) . ?
F34 C55 1.307(13) . ?
C47 C48 1.371(14) . ?
C38 C39 1.381(14) 3_576 ?
F9 C35 1.223(15) . ?
C59 C58 1.374(13) . ?
C59 C60 1.553(16) . ?
F8 C35 1.307(14) . ?
C34 C35 1.538(14) . ?
F12 C31 1.243(13) . ?
C49 C50 1.565(17) . ?
C49 C48 1.389(15) . ?
C29 C28 1.372(14) . ?
C29 C30 1.481(14) . ?
F10 C31 1.250(12) . ?
C31 F11 1.357(14) . ?
F3 C26 1.290(19) . ?
F2 C26 1.264(18) . ?
C56 F37 1.220(14) . ?
C56 F38 1.255(15) . ?
C21 C23 1.5300(12) . ?
C21 C22 1.510(8) . ?
C50 F28 1.32(2) . ?
Cu3 O12 1.927(5) . ?
Cu3 O12 1.927(5) 3_676 ?
Cu3 O11 1.936(6) . ?
Cu3 O11 1.936(6) 3_676 ?
C30 F5 1.297(12) . ?
C30 F4 1.250(15) . ?
C30 F6 1.359(17) . ?
C36 F13 1.336(10) . ?
C36 F15 1.283(11) . ?
C36 F14 1.339(11) . ?
C60 F41 1.33(2) . ?
C60 F42 1.32(2) . ?
C60 F40 1.264(15) . ?
O12 C42 1.269(9) . ?
O11 C44 1.262(9) . ?
C44 C43 1.416(12) . ?
C44 C45 1.512(13) . ?
C43 C42 1.334(12) . ?
F23 C45 1.315(11) . ?
F20 C41 1.293(11) . ?
F24 C45 1.322(12) . ?
F22 C45 1.334(11) . ?
F21 C41 1.299(11) . ?
C42 C41 1.539(12) . ?
C41 F19 1.280(12) . ?
C15 C14 1.5302(8) . ?
C14 C16 1.477(8) . ?
O10 C39 1.244(12) . ?
C39 C38 1.381(14) 3_576 ?
C39 C40 1.56(2) . ?
F18 C40 1.22(2) . ?
F16 C40 1.52(3) . ?
C40 F17 1.188(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
O2 Gd1 O3 82.42(18) . . ?
O13 Gd1 O3 71.38(17) . . ?
O13 Gd1 O2 115.51(18) . . ?
O13 Gd1 O18 139.54(18) . . ?
O13 Gd1 O16 73.1(2) . . ?
O13 Gd1 O14 72.3(2) . . ?
O18 Gd1 O3 70.70(17) . . ?
O18 Gd1 O2 72.57(18) . . ?
O18 Gd1 O16 130.95(18) . . ?
O18 Gd1 O14 140.5(2) . . ?
O15 Gd1 O3 83.7(2) . . ?
O15 Gd1 O2 146.57(19) . . ?
O15 Gd1 O13 88.3(2) . . ?
O15 Gd1 O18 74.15(18) . . ?
O15 Gd1 O17 88.8(2) . . ?
O15 Gd1 O16 71.8(2) . . ?
O15 Gd1 O14 141.4(2) . . ?
O17 Gd1 O3 142.73(19) . . ?
O17 Gd1 O2 84.1(2) . . ?
O17 Gd1 O13 145.0(2) . . ?
O17 Gd1 O18 72.13(19) . . ?
O17 Gd1 O16 72.9(2) . . ?
O17 Gd1 O14 89.0(2) . . ?
O16 Gd1 O3 137.0(2) . . ?
O16 Gd1 O2 135.5(2) . . ?
O14 Gd1 O3 118.80(19) . . ?
O14 Gd1 O2 71.3(2) . . ?
O14 Gd1 O16 70.7(2) . . ?
O8 Cu1 O5 85.3(3) . . ?
O8 Cu1 N1 92.7(3) . . ?
O8 Cu1 O7 89.3(3) . . ?
O5 Cu1 N1 143.7(3) . . ?
O5 Cu1 O7 107.6(3) . . ?
N1 Cu1 O7 108.6(3) . . ?
O6 Cu1 O8 173.8(3) . . ?
O6 Cu1 O5 90.7(3) . . ?
O6 Cu1 N1 93.3(3) . . ?
O6 Cu1 O7 87.4(3) . . ?
O9 Cu2 O9 180.0 3_576 . ?
O9 Cu2 O1 93.2(2) 3_576 3_576 ?
O9 Cu2 O1 86.8(2) 3_576 . ?
O9 Cu2 O1 93.2(2) . . ?
O9 Cu2 O1 86.8(2) . 3_576 ?
O9 Cu2 O10 87.6(2) . . ?
O9 Cu2 O10 87.6(2) 3_576 3_576 ?
O9 Cu2 O10 92.4(2) . 3_576 ?
O9 Cu2 O10 92.4(2) 3_576 . ?
O1 Cu2 O1 180.0 3_576 . ?
O10 Cu2 O1 98.3(3) . . ?
O10 Cu2 O1 98.3(3) 3_576 3_576 ?
O10 Cu2 O1 81.7(3) 3_576 . ?
O10 Cu2 O1 81.7(3) . 3_576 ?
O10 Cu2 O10 180.0 3_576 . ?
N4 O3 Gd1 139.2(4) . . ?
N3 O2 Gd1 136.8(5) . . ?
C10 C11 C6 120.3(6) . . ?
C47 O13 Gd1 131.9(6) . . ?
C57 O18 Gd1 134.3(5) . . ?
C52 O15 Gd1 137.3(5) . . ?
C37 O9 Cu2 125.2(5) . . ?
N4 C12 N5 107.9(6) . . ?
N4 C12 C10 125.0(6) . . ?
N5 C12 C10 126.8(6) . . ?
O3 N4 C12 126.5(6) . . ?
O3 N4 C13 120.5(6) . . ?
C12 N4 C13 112.8(6) . . ?
C4 C3 C6 121.8(6) . . ?
C2 C3 C6 121.2(7) . . ?
C2 C3 C4 117.1(7) . . ?
C32 O8 Cu1 124.7(5) . . ?
C27 O5 Cu1 125.4(7) . . ?
C8 C9 C10 120.7(7) . . ?
C5 N1 Cu1 120.4(5) . . ?
C1 N1 Cu1 121.8(6) . . ?
C1 N1 C5 117.5(7) . . ?
C59 O17 Gd1 135.3(6) . . ?
C54 O16 Gd1 134.4(5) . . ?
O16 C54 C53 128.3(7) . . ?
O16 C54 C55 112.0(9) . . ?
C53 C54 C55 119.7(8) . . ?
C34 O7 Cu1 122.2(6) . . ?
C6 C7 C8 120.5(7) . . ?
C29 O6 Cu1 126.4(6) . . ?
C11 C6 C3 118.4(6) . . ?
C7 C6 C11 119.4(7) . . ?
C7 C6 C3 122.2(6) . . ?
C12 N5 C14 109.6(6) . . ?
O4 N5 C12 125.3(6) . . ?
O4 N5 C14 124.0(6) . . ?
O8 C32 C33 129.7(8) . . ?
O8 C32 C31 113.0(8) . . ?
C33 C32 C31 117.2(8) . . ?
C5 C4 C3 120.3(7) . . ?
O2 N3 C20 118.9(6) . . ?
O2 N3 C19 127.5(6) . . ?
C19 N3 C20 113.7(6) . . ?
C49 O14 Gd1 132.8(7) . . ?
C11 C10 C12 121.8(6) . . ?
C9 C10 C11 118.7(6) . . ?
C9 C10 C12 119.4(7) . . ?
N5 O4 Cu3 144.3(5) . . ?
C9 C8 C7 120.3(7) . . ?
C9 C8 C19 118.0(7) . . ?
C7 C8 C19 121.6(7) . . ?
O9 C37 C38 127.4(8) . . ?
O9 C37 C36 112.7(8) . . ?
C38 C37 C36 119.9(9) . . ?
O1 N2 C19 124.7(7) . . ?
O1 N2 C21 122.8(7) . . ?
C19 N2 C21 112.5(7) . . ?
N1 C5 C4 122.6(7) . . ?
C34 C33 C32 122.3(8) . . ?
O5 C27 C26 115.1(10) . . ?
O5 C27 C28 128.3(10) . . ?
C28 C27 C26 116.6(11) . . ?
N2 O1 Cu2 149.2(6) . . ?
N4 C13 C18 106.0(7) . . ?
C14 C13 N4 99.8(6) . . ?
C14 C13 C18 105.7(10) . . ?
C14 C13 C17 119.1(9) . . ?
C17 C13 N4 111.3(8) . . ?
C17 C13 C18 113.4(12) . . ?
O15 C52 C53 127.1(8) . . ?
O15 C52 C51 112.6(8) . . ?
C53 C52 C51 120.3(8) . . ?
N3 C20 C25 106.2(8) . . ?
C24 C20 N3 111.1(9) . . ?
C24 C20 C25 108.4(12) . . ?
C21 C20 N3 101.9(6) . . ?
C21 C20 C24 121.9(10) . . ?
C21 C20 C25 106.1(10) . . ?
N1 C1 C2 122.4(8) . . ?
N3 C19 C8 125.3(7) . . ?
N3 C19 N2 108.1(7) . . ?
N2 C19 C8 126.6(7) . . ?
O18 C57 C58 126.9(8) . . ?
O18 C57 C56 115.2(7) . . ?
C58 C57 C56 117.8(8) . . ?
C3 C2 C1 119.9(7) . . ?
F25 C46 F27 105.4(10) . . ?
F25 C46 C47 111.5(7) . . ?
F27 C46 C47 110.4(8) . . ?
F26 C46 F25 107.3(10) . . ?
F26 C46 F27 107.0(8) . . ?
F26 C46 C47 114.6(11) . . ?
O13 C47 C46 113.0(9) . . ?
O13 C47 C48 127.6(10) . . ?
C48 C47 C46 119.4(9) . . ?
C37 C38 C39 121.3(10) . 3_576 ?
O17 C59 C58 128.1(9) . . ?
O17 C59 C60 114.6(9) . . ?
C58 C59 C60 117.3(9) . . ?
C52 C53 C54 120.9(7) . . ?
O7 C34 C33 128.9(9) . . ?
O7 C34 C35 114.3(10) . . ?
C33 C34 C35 116.8(9) . . ?
O14 C49 C50 114.3(11) . . ?
O14 C49 C48 127.4(9) . . ?
C48 C49 C50 118.3(11) . . ?
O6 C29 C28 128.1(9) . . ?
O6 C29 C30 114.6(9) . . ?
C28 C29 C30 117.4(9) . . ?
F7 C35 F8 100.2(12) . . ?
F7 C35 C34 112.6(12) . . ?
F9 C35 F7 112.9(13) . . ?
F9 C35 F8 103.2(13) . . ?
F9 C35 C34 112.8(12) . . ?
F8 C35 C34 114.3(10) . . ?
F12 C31 C32 117.0(8) . . ?
F12 C31 F10 112.0(12) . . ?
F12 C31 F11 102.1(11) . . ?
F10 C31 C32 116.4(10) . . ?
F10 C31 F11 95.0(11) . . ?
F11 C31 C32 111.0(10) . . ?
F33 C51 C52 110.3(8) . . ?
F33 C51 F32 104.0(8) . . ?
F31 C51 C52 112.3(8) . . ?
F31 C51 F33 105.1(10) . . ?
F31 C51 F32 110.9(9) . . ?
F32 C51 C52 113.5(9) . . ?
C59 C58 C57 121.5(9) . . ?
F1 C26 C27 110.8(9) . . ?
F3 C26 C27 109.5(14) . . ?
F3 C26 F1 105.7(12) . . ?
F2 C26 C27 114.2(12) . . ?
F2 C26 F1 106.6(17) . . ?
F2 C26 F3 109.8(13) . . ?
F36 C55 C54 109.6(8) . . ?
F35 C55 C54 111.9(9) . . ?
F35 C55 F36 103.9(11) . . ?
F34 C55 C54 113.7(10) . . ?
F34 C55 F36 109.5(9) . . ?
F34 C55 F35 107.7(9) . . ?
F39 C56 C57 116.5(8) . . ?
F37 C56 F39 108.1(13) . . ?
F37 C56 C57 113.9(10) . . ?
F37 C56 F38 101.2(13) . . ?
F38 C56 F39 101.5(12) . . ?
F38 C56 C57 114.0(11) . . ?
N2 C21 C20 103.8(7) . . ?
N2 C21 C23 109.6(11) . . ?
N2 C21 C22 105.2(11) . . ?
C20 C21 C23 118.0(10) . . ?
C20 C21 C22 113.8(12) . . ?
C22 C21 C23 105.6(8) . . ?
F30 C50 F29 110.3(13) . . ?
F30 C50 C49 111.1(10) . . ?
F30 C50 F28 107.2(18) . . ?
F29 C50 C49 111.9(15) . . ?
F29 C50 F28 107.5(13) . . ?
F28 C50 C49 108.6(11) . . ?
C29 C28 C27 120.8(10) . . ?
O12 Cu3 O4 97.4(2) 3_676 . ?
O12 Cu3 O4 82.6(2) . . ?
O12 Cu3 O12 180.0 3_676 . ?
O12 Cu3 O11 93.2(2) . . ?
O12 Cu3 O11 93.2(2) 3_676 3_676 ?
O12 Cu3 O11 86.8(2) 3_676 . ?
O12 Cu3 O11 86.8(2) . 3_676 ?
O11 Cu3 O4 78.8(2) . . ?
O11 Cu3 O4 101.2(2) 3_676 . ?
O11 Cu3 O11 180.0 . 3_676 ?
F5 C30 C29 116.2(10) . . ?
F5 C30 F6 100.0(12) . . ?
F4 C30 C29 113.3(12) . . ?
F4 C30 F5 110.6(12) . . ?
F4 C30 F6 103.4(13) . . ?
F6 C30 C29 111.7(11) . . ?
F13 C36 C37 110.1(7) . . ?
F13 C36 F14 105.6(7) . . ?
F15 C36 C37 112.4(8) . . ?
F15 C36 F13 109.1(9) . . ?
F15 C36 F14 107.0(8) . . ?
F14 C36 C37 112.3(8) . . ?
F41 C60 C59 109.5(12) . . ?
F42 C60 C59 110.2(16) . . ?
F42 C60 F41 105.1(12) . . ?
F40 C60 C59 115.6(11) . . ?
F40 C60 F41 108.3(19) . . ?
F40 C60 F42 107.5(15) . . ?
C42 O12 Cu3 123.7(6) . . ?
C44 O11 Cu3 123.8(5) . . ?
O11 C44 C43 127.3(8) . . ?
O11 C44 C45 115.2(8) . . ?
C43 C44 C45 117.4(7) . . ?
C42 C43 C44 121.4(7) . . ?
C47 C48 C49 122.1(9) . . ?
O12 C42 C43 129.7(8) . . ?
O12 C42 C41 112.7(8) . . ?
C43 C42 C41 117.5(8) . . ?
F23 C45 C44 113.8(7) . . ?
F23 C45 F24 107.3(10) . . ?
F23 C45 F22 106.3(8) . . ?
F24 C45 C44 110.4(8) . . ?
F24 C45 F22 105.9(8) . . ?
F22 C45 C44 112.6(9) . . ?
F20 C41 F21 106.5(8) . . ?
F20 C41 C42 115.0(9) . . ?
F21 C41 C42 112.2(8) . . ?
F19 C41 F20 103.6(9) . . ?
F19 C41 F21 107.3(11) . . ?
F19 C41 C42 111.5(8) . . ?
N5 C14 C13 104.4(7) . . ?
N5 C14 C15 106.8(11) . . ?
N5 C14 C16 114.0(8) . . ?
C13 C14 C15 107.3(10) . . ?
C16 C14 C13 126.2(10) . . ?
C16 C14 C15 96.3(12) . . ?
C39 O10 Cu2 124.7(6) . . ?
C38 C39 C40 117.9(11) 3_576 . ?
O10 C39 C38 128.8(10) . 3_576 ?
O10 C39 C40 113.0(10) . . ?
F18 C40 C39 115.5(18) . . ?
F18 C40 F16 102.9(18) . . ?
F16 C40 C39 99.9(17) . . ?
F17 C40 C39 112.8(17) . . ?
F17 C40 F18 121(2) . . ?
F17 C40 F16 100(2) . . ?


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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1978788'
loop_
_audit_author_name
_audit_author_address
'Sun Juan'
;Nankai University
China
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_audit_creation_date             2020-02-19
_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         'C60 H38 Cu2 F42 Ho N5 O18'
_chemical_formula_sum            'C60 H38 Cu2 F42 Ho N5 O18'
_chemical_formula_weight         2206.98
_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 0.0180 0.0090 '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 -1.9650 0.5890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0730 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -14.9730 3.7050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 '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                   20.8049(2)
_cell_length_b                   20.4248(2)
_cell_length_c                   18.9509(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.6030(10)
_cell_angle_gamma                90
_cell_volume                     8014.44(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30255
_cell_measurement_temperature    120
_cell_measurement_theta_max      73.9490
_cell_measurement_theta_min      3.9780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62727
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4319
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   0.62727
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48917
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.450
_diffrn_reflns_theta_min         3.709
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13756
_reflns_number_total             15872
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.406
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1184
_refine_ls_number_reflns         15872
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0848
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1457P)²+23.0453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F16-C40
 1.5 with sigma of 0.01
 C20-C23
 1.5 with sigma of 0.01
 H23A-H25C
 2.2 with sigma of 0.01
 C24-C21 = C25-C21 = C23-C20 = C22-C20 = C18-C14 = C16-C13
 1.53 with sigma of 0.01
 C18-C14
 1.53 with sigma of 0.01
 C23-C20
 1.53 with sigma of 0.01
 C24-C21
 1.53 with sigma of 0.01
 C52-C51 = C57-C56 = C27-C26 = C40-C39
 1.53 with sigma of 0.01
 C40-C39
 1.53 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C21 \\sim N4 \\sim C20 \\sim C24 \\sim C25: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C15) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.001
Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.001
Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(C21) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(F22A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C40) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Sof(F16)=1-FVAR(1)
 Sof(F22A)=FVAR(1)
 Sof(F0AA)=1-FVAR(2)
 Sof(F18)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C43(H43), C7(H7), C9(H9), C4(H4), C5(H5), C53(H53), C33(H33),
 C1(H1), C48(H48), C58(H58), C2(H2), C38(H38), C28(H28)
5.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C22(H22A,H22B,
 H22C), C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C)
;
_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 0.24941(2) 0.82657(2) 0.04609(2) 0.04402(15) Uani 1 1 d . . . . .
Cu3 Cu 0.0000 0.5000 0.0000 0.0523(3) Uani 1 2 d S T P . .
Cu2 Cu 0.5000 0.5000 0.0000 0.0476(3) Uani 1 2 d S T P . .
Cu1 Cu 0.24468(4) 0.32119(4) 0.27230(5) 0.0520(2) Uani 1 1 d . . . . .
F19 F -0.07599(17) 0.4882(2) -0.2319(2) 0.0738(12) Uani 1 1 d . . . . .
F5 F 0.2977(3) 0.2169(3) 0.4904(3) 0.0935(14) Uani 1 1 d . . . . .
F23 F 0.1777(2) 0.3573(3) -0.1022(2) 0.0872(15) Uani 1 1 d . . . . .
F24 F 0.1988(2) 0.4061(3) -0.0053(3) 0.1001(18) Uani 1 1 d . . . . .
F17 F 0.5474(3) 0.6033(5) -0.2022(4) 0.147(3) Uani 1 1 d . . . . .
F22 F 0.1394(4) 0.3226(3) -0.0109(5) 0.145(3) Uani 1 1 d . . . . .
F3 F 0.0392(3) 0.3453(7) 0.3230(5) 0.210(6) Uani 1 1 d . . . . .
F21 F 0.0206(2) 0.5154(4) -0.2486(3) 0.112(2) Uani 1 1 d . . . . .
F20 F -0.0086(2) 0.4157(3) -0.2581(3) 0.117(2) Uani 1 1 d . . . . .
F7 F 0.4421(2) 0.2465(3) 0.2407(5) 0.128(3) Uani 1 1 d . . . . .
F27 F 0.4086(3) 0.6704(3) 0.1818(5) 0.130(3) Uani 1 1 d . . . . .
F8 F 0.4140(3) 0.1460(3) 0.2476(5) 0.131(3) Uani 1 1 d . . . . .
F31 F 0.2111(3) 0.8308(2) 0.3014(2) 0.0937(16) Uani 1 1 d . . . . .
F26 F 0.4002(4) 0.7570(3) 0.2426(4) 0.146(3) Uani 1 1 d . . . . .
F15 F 0.28409(17) 0.4868(2) -0.0842(2) 0.0680(10) Uani 1 1 d . . . . .
F25 F 0.3578(5) 0.6680(4) 0.2733(5) 0.169(4) Uani 1 1 d . . . . .
F33 F 0.2824(3) 0.9039(3) 0.2964(2) 0.0947(15) Uani 1 1 d . . . . .
F13 F 0.31976(19) 0.3892(2) -0.0965(4) 0.0950(17) Uani 1 1 d . . . . .
F6 F 0.3339(4) 0.3124(3) 0.5067(4) 0.147(3) Uani 1 1 d . . . . .
F9 F 0.4115(3) 0.1897(5) 0.1556(4) 0.141(3) Uani 1 1 d . . . . .
F4 F 0.2449(4) 0.2802(5) 0.5480(3) 0.162(4) Uani 1 1 d . . . . .
F28 F 0.0856(3) 0.7278(2) 0.1783(3) 0.0949(17) Uani 1 1 d . . . . .
F36 F 0.1156(2) 1.0229(2) 0.0173(3) 0.0857(13) Uani 1 1 d . . . . .
F14 F 0.3028(2) 0.4519(2) -0.1865(2) 0.0797(12) Uani 1 1 d . . . . .
F34 F 0.0633(2) 1.0162(2) 0.1077(3) 0.0843(13) Uani 1 1 d . . . . .
F32 F 0.1864(3) 0.9336(3) 0.3109(2) 0.0914(15) Uani 1 1 d . . . . .
F30 F 0.1014(2) 0.6449(2) 0.1124(3) 0.0894(15) Uani 1 1 d . . . . .
F35 F 0.0448(2) 0.9484(2) 0.0209(4) 0.1028(19) Uani 1 1 d . . . . .
F10 F 0.1458(4) 0.1069(4) 0.2248(4) 0.176(4) Uani 1 1 d . . . . .
F29 F 0.1367(4) 0.6428(3) 0.2222(3) 0.124(3) Uani 1 1 d . . . . .
F12 F 0.2004(3) 0.0902(3) 0.1419(4) 0.116(2) Uani 1 1 d . . . . .
F38 F 0.3834(6) 1.0683(3) 0.0675(5) 0.206(6) Uani 1 1 d . . . . .
F37 F 0.3579(4) 1.0154(3) 0.1578(4) 0.136(3) Uani 1 1 d . . . . .
F39 F 0.4369(4) 0.9825(4) 0.1001(4) 0.136(3) Uani 1 1 d . . . . .
F40 F 0.2628(5) 1.0334(3) -0.1498(3) 0.170(4) Uani 1 1 d . . . . .
F11 F 0.1297(3) 0.1604(3) 0.1273(4) 0.133(3) Uani 1 1 d . . . . .
F1 F 0.0723(3) 0.4338(4) 0.3634(4) 0.129(3) Uani 1 1 d . . . . .
F41 F 0.1928(4) 0.9671(6) -0.1612(5) 0.202(5) Uani 1 1 d . . . . .
F2 F 0.0587(3) 0.3607(3) 0.4334(3) 0.1087(19) Uani 1 1 d . . . . .
F42 F 0.2762(6) 0.9404(4) -0.1887(3) 0.184(5) Uani 1 1 d . . . . .
O9 O 0.41417(18) 0.4733(2) -0.0385(2) 0.0528(9) Uani 1 1 d . . . . .
O12 O -0.02673(18) 0.4874(2) -0.1000(2) 0.0554(11) Uani 1 1 d . . . . .
O10 O 0.5237(2) 0.5263(3) -0.0920(3) 0.0654(12) Uani 1 1 d . . . . .
O3 O 0.18349(16) 0.77911(18) -0.04889(18) 0.0419(8) Uani 1 1 d . . . . .
O2 O 0.33292(17) 0.78635(18) -0.0177(2) 0.0476(8) Uani 1 1 d . . . . .
O11 O 0.07443(18) 0.4440(2) -0.0025(2) 0.0522(10) Uani 1 1 d . . . . .
O15 O 0.1662(2) 0.8994(2) 0.0474(2) 0.0522(9) Uani 1 1 d . . . . .
O16 O 0.2406(2) 0.8554(2) 0.1657(2) 0.0595(11) Uani 1 1 d . . . . .
O7 O 0.1915(2) 0.2400(2) 0.2250(3) 0.0621(11) Uani 1 1 d . . . . .
O18 O 0.25161(17) 0.89109(18) -0.05715(19) 0.0444(8) Uani 1 1 d . . . . .
O14 O 0.3171(2) 0.7592(2) 0.1205(2) 0.0627(12) Uani 1 1 d . . . . .
O6 O 0.1635(2) 0.3524(2) 0.3029(2) 0.0586(10) Uani 1 1 d . . . . .
O4 O 0.07323(19) 0.5827(2) -0.0573(2) 0.0584(10) Uani 1 1 d . . . . .
O13 O 0.1835(2) 0.7482(2) 0.0921(2) 0.0528(9) Uani 1 1 d . . . . .
O17 O 0.3198(2) 0.9113(2) 0.0744(2) 0.0594(11) Uani 1 1 d . . . . .
O8 O 0.32409(19) 0.28215(19) 0.2469(3) 0.0561(10) Uani 1 1 d . . . . .
O5 O 0.2752(3) 0.2952(2) 0.3709(3) 0.0676(12) Uani 1 1 d . . . . .
O1 O 0.4542(2) 0.6003(2) 0.0336(3) 0.0726(15) Uani 1 1 d . . . . .
N1 N 0.2466(2) 0.3924(2) 0.1982(3) 0.0481(10) Uani 1 1 d . . . . .
N4 N 0.1383(2) 0.7356(2) -0.0588(2) 0.0426(9) Uani 1 1 d . U . . .
N5 N 0.0855(2) 0.6436(3) -0.0636(3) 0.0537(12) Uani 1 1 d . . . . .
N2 N 0.4388(2) 0.6585(2) 0.0166(4) 0.0642(15) Uani 1 1 d . . . . .
N3 N 0.3813(2) 0.7465(2) -0.0057(3) 0.0529(12) Uani 1 1 d . . . . .
C26 C 0.2806(5) 0.2773(5) 0.4938(4) 0.097(3) Uani 1 1 d D . . . .
C40 C 0.5176(7) 0.5508(8) -0.2124(7) 0.133(4) Uani 1 1 d D U . . .
C35 C 0.4004(3) 0.2029(3) 0.2243(4) 0.0614(16) Uani 1 1 d . . . . .
C50 C 0.3693(7) 0.7036(5) 0.2184(6) 0.107(4) Uani 1 1 d . . . . .
C39 C 0.4873(4) 0.5218(5) -0.1484(4) 0.088(3) Uani 1 1 d D U . . .
C11 C 0.2011(2) 0.5822(3) 0.0237(3) 0.0415(11) Uani 1 1 d . . . . .
H11 H 0.1619 0.5614 0.0280 0.050 Uiso 1 1 calc R . . . .
C44 C 0.0930(3) 0.4190(3) -0.0585(4) 0.0531(14) Uani 1 1 d . . . . .
C42 C 0.0080(3) 0.4610(3) -0.1430(3) 0.0554(15) Uani 1 1 d . . . . .
C20 C 0.0421(4) 0.6903(5) -0.1034(5) 0.093(2) Uani 1 1 d D U . . .
C16 C 0.5174(7) 0.6914(7) -0.0578(6) 0.134(4) Uani 1 1 d D U . . .
H16A H 0.5382 0.6495 -0.0519 0.201 Uiso 1 1 calc GR . . . .
H16B H 0.5485 0.7238 -0.0684 0.201 Uiso 1 1 calc GR . . . .
H16C H 0.4836 0.6891 -0.0960 0.201 Uiso 1 1 calc GR . . . .
C43 C 0.0649(3) 0.4258(3) -0.1265(4) 0.0577(16) Uani 1 1 d . . . . .
H43 H 0.0845 0.4061 -0.1631 0.069 Uiso 1 1 calc R . . . .
C45 C 0.1529(3) 0.3767(3) -0.0443(4) 0.0652(18) Uani 1 1 d . . . . .
C41 C -0.0149(3) 0.4699(4) -0.2207(4) 0.072(2) Uani 1 1 d . . . . .
C18 C 0.4578(6) 0.8075(6) 0.0706(5) 0.109(3) Uani 1 1 d D U . . .
H18A H 0.4221 0.8366 0.0746 0.164 Uiso 1 1 calc GR . . . .
H18B H 0.4973 0.8321 0.0742 0.164 Uiso 1 1 calc GR . . . .
H18C H 0.4595 0.7756 0.1079 0.164 Uiso 1 1 calc GR . . . .
C23 C 0.0502(8) 0.6766(8) -0.1816(6) 0.150(5) Uani 1 1 d D U . . .
H23A H 0.0933 0.6878 -0.1913 0.225 Uiso 1 1 calc DGR . . . .
H23B H 0.0198 0.7025 -0.2111 0.225 Uiso 1 1 calc GR . . . .
H23C H 0.0425 0.6310 -0.1915 0.225 Uiso 1 1 calc GR . . . .
C10 C 0.2032(2) 0.6384(3) -0.0182(3) 0.0406(10) Uani 1 1 d . . . . .
C22 C -0.0273(4) 0.6723(5) -0.1063(6) 0.093(3) Uani 1 1 d D U . . .
H22A H -0.0332 0.6285 -0.1242 0.140 Uiso 1 1 calc GR . . . .
H22B H -0.0523 0.7021 -0.1371 0.140 Uiso 1 1 calc GR . . . .
H22C H -0.0413 0.6747 -0.0596 0.140 Uiso 1 1 calc GR . . . .
C34 C 0.3309(3) 0.2234(3) 0.2286(3) 0.0451(11) Uani 1 1 d . . . . .
C7 C 0.3162(2) 0.5892(3) 0.0527(3) 0.0464(12) Uani 1 1 d . . . . .
H7 H 0.3540 0.5737 0.0775 0.056 Uiso 1 1 calc R . . . .
C19 C 0.1443(3) 0.6712(3) -0.0474(3) 0.0426(11) Uani 1 1 d . . . . .
C3 C 0.2542(2) 0.4993(2) 0.1061(3) 0.0429(11) Uani 1 1 d . . . . .
C9 C 0.2624(2) 0.6672(3) -0.0278(3) 0.0410(11) Uani 1 1 d . . . . .
H9 H 0.2643 0.7021 -0.0590 0.049 Uiso 1 1 calc R . . . .
C6 C 0.2577(2) 0.5573(3) 0.0591(3) 0.0411(11) Uani 1 1 d . . . . .
C8 C 0.3182(2) 0.6440(3) 0.0092(3) 0.0434(11) Uani 1 1 d . . . . .
C4 C 0.1994(3) 0.4876(3) 0.1416(3) 0.0468(12) Uani 1 1 d . . . . .
H4 H 0.1641 0.5156 0.1351 0.056 Uiso 1 1 calc R . . . .
C54 C 0.1415(3) 0.9342(3) 0.0922(3) 0.0477(12) Uani 1 1 d . . . . .
C5 C 0.1977(3) 0.4348(3) 0.1859(3) 0.0465(12) Uani 1 1 d . . . . .
H5 H 0.1606 0.4280 0.2087 0.056 Uiso 1 1 calc R . . . .
C55 C 0.0904(3) 0.9809(3) 0.0600(4) 0.0587(16) Uani 1 1 d . . . . .
C52 C 0.2065(3) 0.8931(3) 0.1962(3) 0.0519(13) Uani 1 1 d D . . . .
C53 C 0.1572(3) 0.9339(3) 0.1653(3) 0.0540(14) Uani 1 1 d . . . . .
H53 H 0.1348 0.9610 0.1939 0.065 Uiso 1 1 calc R . . . .
C33 C 0.2843(3) 0.1772(3) 0.2103(3) 0.0544(14) Uani 1 1 d . . . . .
H33 H 0.2973 0.1352 0.1993 0.065 Uiso 1 1 calc R . . . .
C1 C 0.2990(3) 0.4027(3) 0.1632(4) 0.0557(15) Uani 1 1 d . . . . .
H1 H 0.3334 0.3736 0.1704 0.067 Uiso 1 1 calc R . . . .
C51 C 0.2211(4) 0.8918(4) 0.2774(3) 0.0671(18) Uani 1 1 d D . . . .
C21 C 0.0701(3) 0.7541(3) -0.0840(3) 0.0596(14) Uani 1 1 d D U . . .
C37 C 0.3929(3) 0.4753(3) -0.1036(4) 0.0550(14) Uani 1 1 d . . . . .
C59 C 0.2718(3) 0.9468(3) -0.0682(3) 0.0511(13) Uani 1 1 d . . . . .
C31 C 0.1720(4) 0.1364(4) 0.1775(5) 0.073(2) Uani 1 1 d . . . . .
C48 C 0.2483(5) 0.6995(3) 0.1891(4) 0.074(2) Uani 1 1 d . . . . .
H48 H 0.2470 0.6739 0.2296 0.089 Uiso 1 1 calc R . . . .
C36 C 0.3246(3) 0.4500(3) -0.1179(4) 0.0594(15) Uani 1 1 d . . . . .
C13 C 0.4891(4) 0.7097(4) 0.0095(4) 0.076(2) Uani 1 1 d D U . . .
C12 C 0.3778(3) 0.6820(3) 0.0059(4) 0.0504(13) Uani 1 1 d . . . . .
C32 C 0.2188(3) 0.1902(3) 0.2075(3) 0.0530(14) Uani 1 1 d . . . . .
C27 C 0.2438(4) 0.3011(4) 0.4236(4) 0.0696(18) Uani 1 1 d D . . . .
C60 C 0.2526(4) 0.9730(3) -0.1428(4) 0.0631(16) Uani 1 1 d . . . . .
C58 C 0.3091(5) 0.9866(3) -0.0205(4) 0.080(2) Uani 1 1 d . . . . .
H58 H 0.3192 1.0288 -0.0342 0.096 Uiso 1 1 calc R . . . .
C29 C 0.1464(3) 0.3469(3) 0.3648(4) 0.0616(15) Uani 1 1 d . . . . .
C2 C 0.3042(3) 0.4546(3) 0.1171(4) 0.0568(15) Uani 1 1 d . . . . .
H2 H 0.3411 0.4594 0.0936 0.068 Uiso 1 1 calc R . . . .
C49 C 0.3071(4) 0.7239(3) 0.1718(4) 0.070(2) Uani 1 1 d . . . . .
C57 C 0.3314(4) 0.9652(3) 0.0465(4) 0.072(2) Uani 1 1 d D . . . .
C47 C 0.1909(4) 0.7128(3) 0.1467(3) 0.0603(17) Uani 1 1 d . . . . .
C14 C 0.4492(4) 0.7725(4) -0.0016(4) 0.0719(18) Uani 1 1 d D U . . .
C38 C 0.4249(4) 0.4978(5) -0.1577(4) 0.091(3) Uani 1 1 d . . . . .
H38 H 0.4038 0.4971 -0.2033 0.109 Uiso 1 1 calc R . . . .
C28 C 0.1813(4) 0.3253(3) 0.4244(4) 0.0682(18) Uani 1 1 d . . . . .
H28 H 0.1629 0.3267 0.4671 0.082 Uiso 1 1 calc R . . . .
C46 C 0.1286(5) 0.6819(4) 0.1655(5) 0.083(3) Uani 1 1 d . . . . .
C17 C 0.4566(6) 0.8206(5) -0.0601(6) 0.104(3) Uani 1 1 d . U . . .
H17A H 0.4518 0.7983 -0.1049 0.156 Uiso 1 1 calc GR . . . .
H17B H 0.4986 0.8403 -0.0533 0.156 Uiso 1 1 calc GR . . . .
H17C H 0.4241 0.8540 -0.0596 0.156 Uiso 1 1 calc GR . . . .
C30 C 0.0783(4) 0.3682(5) 0.3706(5) 0.080(2) Uani 1 1 d . . . . .
C56 C 0.3779(6) 1.0089(4) 0.0939(6) 0.105(4) Uani 1 1 d D . . . .
C15 C 0.5445(7) 0.7054(7) 0.0659(8) 0.131(4) Uani 1 1 d . U . . .
H15A H 0.5282 0.7021 0.1115 0.197 Uiso 1 1 calc GR . . . .
H15B H 0.5707 0.7440 0.0646 0.197 Uiso 1 1 calc GR . . . .
H15C H 0.5700 0.6675 0.0579 0.197 Uiso 1 1 calc GR . . . .
F18 F 0.4670(7) 0.5736(10) -0.2657(5) 0.133(9) Uani 0.57(2) 1 d . . . A 1
F22A F 0.5414(16) 0.5150(14) -0.2498(17) 0.054(11) Uani 0.14(2) 1 d . U . A 1
F16 F 0.5713(7) 0.5008(7) -0.2171(6) 0.228(9) Uani 0.86(2) 1 d D . . A 2
F0AA F 0.5045(9) 0.4951(18) -0.2723(6) 0.170(17) Uani 0.43(2) 1 d . . . A 2
C24 C 0.0419(6) 0.7744(7) -0.0151(5) 0.122(4) Uani 1 1 d D U . . .
H24A H 0.0184 0.7383 0.0023 0.184 Uiso 1 1 calc GR . . . .
H24B H 0.0133 0.8110 -0.0245 0.184 Uiso 1 1 calc GR . . . .
H24C H 0.0764 0.7866 0.0198 0.184 Uiso 1 1 calc GR . . . .
C25 C 0.0665(7) 0.8081(6) -0.1374(6) 0.121(4) Uani 1 1 d D U . . .
H25A H 0.0880 0.8462 -0.1169 0.182 Uiso 1 1 calc GR . . . .
H25B H 0.0221 0.8184 -0.1515 0.182 Uiso 1 1 calc GR . . . .
H25C H 0.0871 0.7945 -0.1781 0.182 Uiso 1 1 calc DGR . . . .


_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 O3 2.362(4) . ?
Ho1 O2 2.359(4) . ?
Ho1 O15 2.284(4) . ?
Ho1 O16 2.366(4) . ?
Ho1 O18 2.363(4) . ?
Ho1 O14 2.341(4) . ?
Ho1 O13 2.333(4) . ?
Ho1 O17 2.296(4) . ?
Cu3 O12 1.940(4) 3_565 ?
Cu3 O12 1.940(4) . ?
Cu3 O11 1.930(4) . ?
Cu3 O11 1.930(4) 3_565 ?
Cu3 O4 2.583(4) 3_565 ?
Cu3 O4 2.583(4) . ?
Cu2 O9 1.940(4) 3_665 ?
Cu2 O9 1.940(4) . ?
Cu2 O10 1.934(5) . ?
Cu2 O10 1.934(5) 3_665 ?
Cu2 O1 2.372(4) . ?
Cu2 O1 2.372(4) 3_665 ?
Cu1 O7 2.140(4) . ?
Cu1 O6 1.945(4) . ?
Cu1 O8 1.937(4) . ?
Cu1 O5 1.986(5) . ?
Cu1 N1 2.025(5) . ?
F19 C41 1.322(8) . ?
F5 C26 1.287(10) . ?
F23 C45 1.317(7) . ?
F24 C45 1.297(9) . ?
F17 C40 1.244(16) . ?
F22 C45 1.318(9) . ?
F3 C30 1.246(11) . ?
F21 C41 1.328(10) . ?
F20 C41 1.328(8) . ?
F7 C35 1.261(8) . ?
F27 C50 1.313(15) . ?
F8 C35 1.266(8) . ?
F31 C51 1.348(8) . ?
F26 C50 1.325(12) . ?
F15 C36 1.336(7) . ?
F25 C50 1.310(14) . ?
F33 C51 1.316(9) . ?
F13 C36 1.313(8) . ?
F6 C26 1.325(13) . ?
F9 C35 1.369(10) . ?
F4 C26 1.326(12) . ?
F28 C46 1.334(8) . ?
F36 C55 1.322(8) . ?
F14 C36 1.335(8) . ?
F34 C55 1.325(7) . ?
F32 C51 1.321(9) . ?
F30 C46 1.339(11) . ?
F35 C55 1.325(8) . ?
F10 C31 1.248(10) . ?
F29 C46 1.337(9) . ?
F12 C31 1.332(10) . ?
F38 C56 1.321(11) . ?
F37 C56 1.325(15) . ?
F39 C56 1.335(14) . ?
F40 C60 1.261(8) . ?
F11 C31 1.326(10) . ?
F1 C30 1.351(12) . ?
F41 C60 1.264(10) . ?
F2 C30 1.303(9) . ?
F42 C60 1.234(10) . ?
O9 C37 1.269(8) . ?
O12 C42 1.261(6) . ?
O10 C39 1.252(10) . ?
O3 N4 1.293(6) . ?
O2 N3 1.298(6) . ?
O11 C44 1.271(7) . ?
O15 C54 1.257(6) . ?
O16 C52 1.231(7) . ?
O7 C32 1.227(8) . ?
O18 C59 1.237(7) . ?
O14 C49 1.245(9) . ?
O6 C29 1.263(8) . ?
O4 N5 1.278(7) . ?
O13 C47 1.259(7) . ?
O17 C57 1.256(8) . ?
O8 C34 1.261(7) . ?
O5 C27 1.252(9) . ?
O1 N2 1.264(7) . ?
N1 C5 1.339(7) . ?
N1 C1 1.347(7) . ?
N4 C19 1.337(7) . ?
N4 C21 1.502(7) . ?
N5 C20 1.469(11) . ?
N5 C19 1.355(7) . ?
N2 C13 1.496(10) . ?
N2 C12 1.353(7) . ?
N3 C12 1.339(7) . ?
N3 C14 1.503(9) . ?
C26 C27 1.546(8) . ?
C40 C39 1.539(7) . ?
C40 F18 1.461(19) . ?
C40 F22A 1.16(4) . ?
C40 F16 1.523(10) . ?
C40 F0AA 1.61(3) . ?
C35 C34 1.515(9) . ?
C50 C49 1.550(12) . ?
C39 C38 1.383(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.400(8) . ?
C11 C6 1.393(7) . ?
C44 C43 1.369(10) . ?
C44 C45 1.520(9) . ?
C42 C43 1.394(9) . ?
C42 C41 1.514(10) . ?
C20 C23 1.534(6) . ?
C20 C22 1.486(8) . ?
C20 C21 1.461(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C13 1.503(9) . ?
C43 H43 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C14 1.537(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C10 C19 1.457(7) . ?
C10 C9 1.391(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C34 C33 1.375(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.396(7) . ?
C7 C8 1.394(8) . ?
C3 C6 1.488(8) . ?
C3 C4 1.401(7) . ?
C3 C2 1.384(8) . ?
C9 H9 0.9300 . ?
C9 C8 1.380(8) . ?
C8 C12 1.468(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(8) . ?
C54 C55 1.512(9) . ?
C54 C53 1.390(9) . ?
C5 H5 0.9300 . ?
C52 C53 1.404(9) . ?
C52 C51 1.539(7) . ?
C53 H53 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.383(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(9) . ?
C21 C24 1.539(7) . ?
C21 C25 1.494(8) . ?
C37 C36 1.511(8) . ?
C37 C38 1.357(11) . ?
C59 C60 1.528(9) . ?
C59 C58 1.396(9) . ?
C31 C32 1.540(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.390(13) . ?
C48 C47 1.398(11) . ?
C13 C14 1.533(11) . ?
C13 C15 1.495(16) . ?
C27 C28 1.393(11) . ?
C58 H58 0.9300 . ?
C58 C57 1.378(10) . ?
C29 C28 1.355(11) . ?
C29 C30 1.497(11) . ?
C2 H2 0.9300 . ?
C57 C56 1.540(8) . ?
C47 C46 1.516(12) . ?
C14 C17 1.501(13) . ?
C38 H38 0.9300 . ?
C28 H28 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
F16 F0AA 1.66(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ho1 O16 137.62(15) . . ?
O3 Ho1 O18 69.80(13) . . ?
O2 Ho1 O3 82.45(13) . . ?
O2 Ho1 O16 135.01(15) . . ?
O2 Ho1 O18 72.26(13) . . ?
O15 Ho1 O3 83.75(14) . . ?
O15 Ho1 O2 146.00(14) . . ?
O15 Ho1 O16 72.43(15) . . ?
O15 Ho1 O18 73.83(13) . . ?
O15 Ho1 O14 142.06(15) . . ?
O15 Ho1 O13 88.23(15) . . ?
O15 Ho1 O17 88.50(16) . . ?
O18 Ho1 O16 131.59(13) . . ?
O14 Ho1 O3 119.24(14) . . ?
O14 Ho1 O2 70.97(16) . . ?
O14 Ho1 O16 70.58(15) . . ?
O14 Ho1 O18 140.13(16) . . ?
O13 Ho1 O3 71.61(13) . . ?
O13 Ho1 O2 116.25(13) . . ?
O13 Ho1 O16 73.08(15) . . ?
O13 Ho1 O18 138.78(14) . . ?
O13 Ho1 O14 73.29(17) . . ?
O17 Ho1 O3 142.84(14) . . ?
O17 Ho1 O2 84.08(15) . . ?
O17 Ho1 O16 72.31(17) . . ?
O17 Ho1 O18 73.13(14) . . ?
O17 Ho1 O14 88.24(16) . . ?
O17 Ho1 O13 144.57(15) . . ?
O12 Cu3 O12 180.0 3_565 . ?
O12 Cu3 O4 78.50(16) . . ?
O12 Cu3 O4 101.50(16) 3_565 . ?
O12 Cu3 O4 78.50(16) 3_565 3_565 ?
O12 Cu3 O4 101.50(16) . 3_565 ?
O11 Cu3 O12 87.02(17) . 3_565 ?
O11 Cu3 O12 92.98(17) 3_565 3_565 ?
O11 Cu3 O12 92.98(17) . . ?
O11 Cu3 O12 87.02(17) 3_565 . ?
O11 Cu3 O11 180.0 . 3_565 ?
O11 Cu3 O4 97.47(16) . 3_565 ?
O11 Cu3 O4 97.47(16) 3_565 . ?
O11 Cu3 O4 82.53(16) 3_565 3_565 ?
O11 Cu3 O4 82.53(16) . . ?
O4 Cu3 O4 180.0 3_565 . ?
O9 Cu2 O9 180.0 . 3_665 ?
O9 Cu2 O1 87.94(17) 3_665 3_665 ?
O9 Cu2 O1 92.06(17) . 3_665 ?
O9 Cu2 O1 92.06(17) 3_665 . ?
O9 Cu2 O1 87.94(17) . . ?
O10 Cu2 O9 92.60(19) 3_665 3_665 ?
O10 Cu2 O9 92.60(19) . . ?
O10 Cu2 O9 87.40(19) . 3_665 ?
O10 Cu2 O9 87.40(19) 3_665 . ?
O10 Cu2 O10 180.0 . 3_665 ?
O10 Cu2 O1 81.5(2) 3_665 . ?
O10 Cu2 O1 98.5(2) . . ?
O10 Cu2 O1 81.5(2) . 3_665 ?
O10 Cu2 O1 98.5(2) 3_665 3_665 ?
O1 Cu2 O1 180.0 . 3_665 ?
O6 Cu1 O7 87.17(19) . . ?
O6 Cu1 O5 90.8(2) . . ?
O6 Cu1 N1 92.79(19) . . ?
O8 Cu1 O7 89.74(18) . . ?
O8 Cu1 O6 174.27(19) . . ?
O8 Cu1 O5 85.5(2) . . ?
O8 Cu1 N1 92.75(19) . . ?
O5 Cu1 O7 107.0(2) . . ?
O5 Cu1 N1 144.9(2) . . ?
N1 Cu1 O7 108.0(2) . . ?
C37 O9 Cu2 125.3(4) . . ?
C42 O12 Cu3 124.0(4) . . ?
C39 O10 Cu2 124.3(4) . . ?
N4 O3 Ho1 138.7(3) . . ?
N3 O2 Ho1 136.6(4) . . ?
C44 O11 Cu3 124.6(4) . . ?
C54 O15 Ho1 137.4(4) . . ?
C52 O16 Ho1 135.2(4) . . ?
C32 O7 Cu1 121.5(4) . . ?
C59 O18 Ho1 133.4(4) . . ?
C49 O14 Ho1 132.4(5) . . ?
C29 O6 Cu1 125.4(5) . . ?
N5 O4 Cu3 143.8(4) . . ?
C47 O13 Ho1 132.2(5) . . ?
C57 O17 Ho1 135.0(4) . . ?
C34 O8 Cu1 125.6(4) . . ?
C27 O5 Cu1 125.5(5) . . ?
N2 O1 Cu2 147.3(5) . . ?
C5 N1 Cu1 121.2(4) . . ?
C5 N1 C1 116.9(5) . . ?
C1 N1 Cu1 121.7(4) . . ?
O3 N4 C19 126.8(4) . . ?
O3 N4 C21 121.5(5) . . ?
C19 N4 C21 111.7(5) . . ?
O4 N5 C20 124.2(5) . . ?
O4 N5 C19 124.6(5) . . ?
C19 N5 C20 110.0(6) . . ?
O1 N2 C13 121.2(5) . . ?
O1 N2 C12 125.5(5) . . ?
C12 N2 C13 113.2(5) . . ?
O2 N3 C12 126.3(5) . . ?
O2 N3 C14 119.7(5) . . ?
C12 N3 C14 114.0(5) . . ?
F5 C26 F6 107.3(8) . . ?
F5 C26 F4 105.1(10) . . ?
F5 C26 C27 112.0(6) . . ?
F6 C26 F4 110.7(8) . . ?
F6 C26 C27 108.9(9) . . ?
F4 C26 C27 112.6(8) . . ?
F17 C40 C39 116.5(12) . . ?
F17 C40 F18 98.6(11) . . ?
F17 C40 F16 103.3(11) . . ?
F17 C40 F0AA 139.9(11) . . ?
C39 C40 F0AA 103.2(12) . . ?
F18 C40 C39 110.1(10) . . ?
F22A C40 F17 113.6(19) . . ?
F22A C40 C39 118.0(18) . . ?
F22A C40 F18 96(2) . . ?
F16 C40 C39 98.4(8) . . ?
F16 C40 F0AA 63.8(13) . . ?
F7 C35 F8 115.9(7) . . ?
F7 C35 F9 101.5(7) . . ?
F7 C35 C34 115.4(6) . . ?
F8 C35 F9 95.7(7) . . ?
F8 C35 C34 114.6(6) . . ?
F9 C35 C34 110.8(6) . . ?
F27 C50 F26 107.6(12) . . ?
F27 C50 C49 111.4(8) . . ?
F26 C50 C49 109.1(8) . . ?
F25 C50 F27 107.7(9) . . ?
F25 C50 F26 107.6(9) . . ?
F25 C50 C49 113.2(11) . . ?
O10 C39 C40 112.6(8) . . ?
O10 C39 C38 128.1(7) . . ?
C38 C39 C40 119.2(9) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C6 C11 C10 120.1(5) . . ?
O11 C44 C43 127.6(6) . . ?
O11 C44 C45 113.0(6) . . ?
C43 C44 C45 119.4(5) . . ?
O12 C42 C43 127.1(6) . . ?
O12 C42 C41 115.5(6) . . ?
C43 C42 C41 117.3(5) . . ?
N5 C20 C23 105.0(9) . . ?
N5 C20 C22 113.9(8) . . ?
C22 C20 C23 96.7(9) . . ?
C21 C20 N5 104.0(6) . . ?
C21 C20 C23 109.1(9) . . ?
C21 C20 C22 126.3(9) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
C44 C43 C42 122.5(5) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
F23 C45 F22 105.4(6) . . ?
F23 C45 C44 113.8(7) . . ?
F24 C45 F23 106.8(5) . . ?
F24 C45 F22 107.2(8) . . ?
F24 C45 C44 112.5(5) . . ?
F22 C45 C44 110.6(6) . . ?
F19 C41 F21 107.6(8) . . ?
F19 C41 F20 107.0(5) . . ?
F19 C41 C42 113.3(5) . . ?
F21 C41 C42 109.7(5) . . ?
F20 C41 F21 106.5(6) . . ?
F20 C41 C42 112.4(7) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C10 C19 121.3(5) . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 C19 118.6(5) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C34 C35 114.3(5) . . ?
O8 C34 C33 128.8(6) . . ?
C33 C34 C35 116.8(5) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.2(5) . . ?
N4 C19 N5 107.8(5) . . ?
N4 C19 C10 125.0(5) . . ?
N5 C19 C10 127.1(5) . . ?
C4 C3 C6 120.9(5) . . ?
C2 C3 C6 122.4(5) . . ?
C2 C3 C4 116.7(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 H9 120.0 . . ?
C11 C6 C7 119.4(5) . . ?
C11 C6 C3 119.4(4) . . ?
C7 C6 C3 121.1(5) . . ?
C7 C8 C12 121.5(5) . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 C12 118.0(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
O15 C54 C55 113.7(5) . . ?
O15 C54 C53 126.8(5) . . ?
C53 C54 C55 119.5(5) . . ?
N1 C5 C4 123.3(5) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
F36 C55 F34 106.6(5) . . ?
F36 C55 F35 106.7(7) . . ?
F36 C55 C54 110.5(5) . . ?
F34 C55 C54 113.4(6) . . ?
F35 C55 F34 109.0(5) . . ?
F35 C55 C54 110.3(5) . . ?
O16 C52 C53 127.3(5) . . ?
O16 C52 C51 113.1(6) . . ?
C53 C52 C51 119.6(5) . . ?
C54 C53 C52 120.6(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C34 C33 H33 118.4 . . ?
C34 C33 C32 123.1(6) . . ?
C32 C33 H33 118.4 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(5) . . ?
C2 C1 H1 118.4 . . ?
F31 C51 C52 109.4(5) . . ?
F33 C51 F31 105.0(7) . . ?
F33 C51 F32 107.9(6) . . ?
F33 C51 C52 111.2(5) . . ?
F32 C51 F31 109.0(6) . . ?
F32 C51 C52 113.9(6) . . ?
N4 C21 C24 103.0(6) . . ?
C20 C21 N4 101.3(6) . . ?
C20 C21 C24 106.2(8) . . ?
C20 C21 C25 119.8(8) . . ?
C25 C21 N4 112.7(7) . . ?
C25 C21 C24 112.2(9) . . ?
O9 C37 C36 113.3(6) . . ?
O9 C37 C38 126.5(6) . . ?
C38 C37 C36 120.2(6) . . ?
O18 C59 C60 114.6(5) . . ?
O18 C59 C58 127.0(6) . . ?
C58 C59 C60 118.3(6) . . ?
F10 C31 F12 105.6(8) . . ?
F10 C31 F11 112.8(8) . . ?
F10 C31 C32 112.5(7) . . ?
F12 C31 C32 113.4(6) . . ?
F11 C31 F12 101.2(7) . . ?
F11 C31 C32 110.7(6) . . ?
C49 C48 H48 119.5 . . ?
C49 C48 C47 121.1(6) . . ?
C47 C48 H48 119.5 . . ?
F15 C36 C37 110.4(5) . . ?
F13 C36 F15 108.3(6) . . ?
F13 C36 F14 107.4(6) . . ?
F13 C36 C37 111.5(5) . . ?
F14 C36 F15 106.2(5) . . ?
F14 C36 C37 112.9(6) . . ?
N2 C13 C16 103.7(8) . . ?
N2 C13 C14 102.9(6) . . ?
C16 C13 C14 110.1(8) . . ?
C15 C13 N2 113.1(8) . . ?
C15 C13 C16 104.7(10) . . ?
C15 C13 C14 121.1(9) . . ?
N2 C12 C8 126.1(5) . . ?
N3 C12 N2 107.9(5) . . ?
N3 C12 C8 125.9(5) . . ?
O7 C32 C33 129.0(5) . . ?
O7 C32 C31 113.6(6) . . ?
C33 C32 C31 117.5(6) . . ?
O5 C27 C26 113.8(7) . . ?
O5 C27 C28 127.1(7) . . ?
C28 C27 C26 119.1(7) . . ?
F40 C60 F41 103.6(9) . . ?
F40 C60 C59 114.1(6) . . ?
F41 C60 C59 112.6(7) . . ?
F42 C60 F40 111.7(9) . . ?
F42 C60 F41 101.7(9) . . ?
F42 C60 C59 112.1(6) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 C59 121.9(6) . . ?
C57 C58 H58 119.1 . . ?
O6 C29 C28 128.7(7) . . ?
O6 C29 C30 113.4(7) . . ?
C28 C29 C30 117.8(7) . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
O14 C49 C50 113.9(9) . . ?
O14 C49 C48 127.6(7) . . ?
C48 C49 C50 118.4(8) . . ?
O17 C57 C58 127.2(6) . . ?
O17 C57 C56 113.4(6) . . ?
C58 C57 C56 119.3(7) . . ?
O13 C47 C48 127.9(7) . . ?
O13 C47 C46 113.1(7) . . ?
C48 C47 C46 119.1(7) . . ?
N3 C14 C18 103.8(7) . . ?
N3 C14 C13 101.8(6) . . ?
C13 C14 C18 104.6(7) . . ?
C17 C14 N3 110.9(7) . . ?
C17 C14 C18 110.0(8) . . ?
C17 C14 C13 123.8(7) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 C39 123.2(7) . . ?
C37 C38 H38 118.4 . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.1(7) . . ?
C29 C28 H28 118.9 . . ?
F28 C46 F30 107.1(8) . . ?
F28 C46 F29 107.9(5) . . ?
F28 C46 C47 110.8(6) . . ?
F30 C46 C47 111.5(5) . . ?
F29 C46 F30 106.2(7) . . ?
F29 C46 C47 113.2(9) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F3 C30 F1 104.6(10) . . ?
F3 C30 F2 112.1(9) . . ?
F3 C30 C29 113.2(8) . . ?
F1 C30 C29 111.1(7) . . ?
F2 C30 F1 100.1(8) . . ?
F2 C30 C29 114.6(7) . . ?
F38 C56 F37 107.5(10) . . ?
F38 C56 F39 106.9(12) . . ?
F38 C56 C57 112.5(7) . . ?
F37 C56 F39 109.1(8) . . ?
F37 C56 C57 110.9(10) . . ?
F39 C56 C57 109.7(8) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C40 F16 F0AA 60.7(15) . . ?
C40 F0AA F16 55.5(7) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O3 N4 C19 -66.9(7) . . . . ?
Ho1 O3 N4 C21 111.5(5) . . . . ?
Ho1 O2 N3 C12 65.8(8) . . . . ?
Ho1 O2 N3 C14 -112.2(6) . . . . ?
Ho1 O15 C54 C55 172.6(4) . . . . ?
Ho1 O15 C54 C53 -6.6(9) . . . . ?
Ho1 O16 C52 C53 0.6(10) . . . . ?
Ho1 O16 C52 C51 179.2(4) . . . . ?
Ho1 O18 C59 C60 -170.2(4) . . . . ?
Ho1 O18 C59 C58 9.7(10) . . . . ?
Ho1 O14 C49 C50 -163.3(6) . . . . ?
Ho1 O14 C49 C48 19.5(11) . . . . ?
Ho1 O13 C47 C48 -15.6(9) . . . . ?
Ho1 O13 C47 C46 165.0(4) . . . . ?
Ho1 O17 C57 C58 -10.9(14) . . . . ?
Ho1 O17 C57 C56 171.5(7) . . . . ?
Cu3 O12 C42 C43 12.8(9) . . . . ?
Cu3 O12 C42 C41 -166.3(5) . . . . ?
Cu3 O11 C44 C43 -0.6(8) . . . . ?
Cu3 O11 C44 C45 -179.7(4) . . . . ?
Cu3 O4 N5 C20 -69.5(9) . . . . ?
Cu3 O4 N5 C19 124.5(6) . . . . ?
Cu2 O9 C37 C36 178.8(4) . . . . ?
Cu2 O9 C37 C38 -2.1(11) . . . . ?
Cu2 O10 C39 C40 176.0(8) . . . . ?
Cu2 O10 C39 C38 -0.4(16) . . . . ?
Cu2 O1 N2 C13 -69.8(11) . . . . ?
Cu2 O1 N2 C12 113.1(8) . . . . ?
Cu1 O7 C32 C33 -3.7(9) . . . . ?
Cu1 O7 C32 C31 177.5(5) . . . . ?
Cu1 O6 C29 C28 7.5(11) . . . . ?
Cu1 O6 C29 C30 -173.1(5) . . . . ?
Cu1 O8 C34 C35 -169.7(4) . . . . ?
Cu1 O8 C34 C33 12.5(9) . . . . ?
Cu1 O5 C27 C26 -179.3(6) . . . . ?
Cu1 O5 C27 C28 1.5(11) . . . . ?
Cu1 N1 C5 C4 173.3(4) . . . . ?
Cu1 N1 C1 C2 -173.9(5) . . . . ?
F5 C26 C27 O5 -57.9(11) . . . . ?
F5 C26 C27 C28 121.4(9) . . . . ?
F17 C40 C39 O10 -41.5(17) . . . . ?
F17 C40 C39 C38 135.3(13) . . . . ?
F17 C40 F16 F0AA -139.5(12) . . . . ?
F17 C40 F0AA F16 79(2) . . . . ?
F7 C35 C34 O8 1.3(9) . . . . ?
F7 C35 C34 C33 179.4(7) . . . . ?
F27 C50 C49 O14 -60.3(10) . . . . ?
F27 C50 C49 C48 117.2(10) . . . . ?
F8 C35 C34 O8 139.8(7) . . . . ?
F8 C35 C34 C33 -42.1(9) . . . . ?
F26 C50 C49 O14 58.3(12) . . . . ?
F26 C50 C49 C48 -124.2(10) . . . . ?
F25 C50 C49 O14 178.2(9) . . . . ?
F25 C50 C49 C48 -4.4(13) . . . . ?
F6 C26 C27 O5 60.6(9) . . . . ?
F6 C26 C27 C28 -120.1(9) . . . . ?
F9 C35 C34 O8 -113.3(7) . . . . ?
F9 C35 C34 C33 64.8(8) . . . . ?
F4 C26 C27 O5 -176.1(9) . . . . ?
F4 C26 C27 C28 3.1(13) . . . . ?
F10 C31 C32 O7 -76.8(10) . . . . ?
F10 C31 C32 C33 104.2(9) . . . . ?
F12 C31 C32 O7 163.4(7) . . . . ?
F12 C31 C32 C33 -15.6(10) . . . . ?
F11 C31 C32 O7 50.4(9) . . . . ?
F11 C31 C32 C33 -128.6(8) . . . . ?
O9 C37 C36 F15 61.6(7) . . . . ?
O9 C37 C36 F13 -58.7(8) . . . . ?
O9 C37 C36 F14 -179.7(5) . . . . ?
O9 C37 C38 C39 0.7(16) . . . . ?
O12 C42 C43 C44 -4.4(10) . . . . ?
O12 C42 C41 F19 -17.4(9) . . . . ?
O12 C42 C41 F21 102.8(7) . . . . ?
O12 C42 C41 F20 -139.0(6) . . . . ?
O10 C39 C38 C37 0.7(19) . . . . ?
O3 N4 C19 N5 179.3(5) . . . . ?
O3 N4 C19 C10 3.0(8) . . . . ?
O3 N4 C21 C20 166.8(5) . . . . ?
O3 N4 C21 C24 -83.5(7) . . . . ?
O3 N4 C21 C25 37.6(9) . . . . ?
O2 N3 C12 N2 -179.6(6) . . . . ?
O2 N3 C12 C8 -1.7(11) . . . . ?
O2 N3 C14 C18 74.0(8) . . . . ?
O2 N3 C14 C13 -177.5(6) . . . . ?
O2 N3 C14 C17 -44.0(9) . . . . ?
O11 C44 C43 C42 -2.5(10) . . . . ?
O11 C44 C45 F23 -171.8(5) . . . . ?
O11 C44 C45 F24 -50.1(8) . . . . ?
O11 C44 C45 F22 69.7(8) . . . . ?
O15 C54 C55 F36 -62.1(7) . . . . ?
O15 C54 C55 F34 178.2(5) . . . . ?
O15 C54 C55 F35 55.6(7) . . . . ?
O15 C54 C53 C52 2.0(9) . . . . ?
O16 C52 C53 C54 0.8(10) . . . . ?
O16 C52 C51 F31 -59.9(8) . . . . ?
O16 C52 C51 F33 55.6(8) . . . . ?
O16 C52 C51 F32 177.8(6) . . . . ?
O18 C59 C60 F40 167.6(8) . . . . ?
O18 C59 C60 F41 49.9(10) . . . . ?
O18 C59 C60 F42 -64.1(10) . . . . ?
O18 C59 C58 C57 3.8(14) . . . . ?
O6 C29 C28 C27 -4.2(13) . . . . ?
O6 C29 C30 F3 47.3(12) . . . . ?
O6 C29 C30 F1 -70.0(9) . . . . ?
O6 C29 C30 F2 177.5(8) . . . . ?
O4 N5 C20 C23 -76.2(10) . . . . ?
O4 N5 C20 C22 28.3(11) . . . . ?
O4 N5 C20 C21 169.2(6) . . . . ?
O4 N5 C19 N4 -178.3(5) . . . . ?
O4 N5 C19 C10 -2.1(9) . . . . ?
O13 C47 C46 F28 -60.5(9) . . . . ?
O13 C47 C46 F30 58.6(7) . . . . ?
O13 C47 C46 F29 178.2(6) . . . . ?
O17 C57 C56 F38 -172.3(11) . . . . ?
O17 C57 C56 F37 -51.9(11) . . . . ?
O17 C57 C56 F39 68.8(12) . . . . ?
O8 C34 C33 C32 1.9(10) . . . . ?
O5 C27 C28 C29 -0.8(13) . . . . ?
O1 N2 C13 C16 72.4(10) . . . . ?
O1 N2 C13 C14 -172.8(7) . . . . ?
O1 N2 C13 C15 -40.5(11) . . . . ?
O1 N2 C12 N3 175.2(7) . . . . ?
O1 N2 C12 C8 -2.7(12) . . . . ?
N1 C1 C2 C3 1.0(10) . . . . ?
N5 C20 C21 N4 21.1(7) . . . . ?
N5 C20 C21 C24 -86.2(8) . . . . ?
N5 C20 C21 C25 145.6(8) . . . . ?
N2 C13 C14 N3 -4.9(7) . . . . ?
N2 C13 C14 C18 103.0(8) . . . . ?
N2 C13 C14 C17 -130.3(9) . . . . ?
C26 C27 C28 C29 -180.0(8) . . . . ?
C40 C39 C38 C37 -175.6(11) . . . . ?
C35 C34 C33 C32 -175.9(6) . . . . ?
C39 C40 F16 F0AA 100.7(12) . . . . ?
C39 C40 F0AA F16 -92.9(9) . . . . ?
C11 C10 C19 N4 148.0(5) . . . . ?
C11 C10 C19 N5 -27.6(8) . . . . ?
C11 C10 C9 C8 -5.9(7) . . . . ?
C20 N5 C19 N4 13.9(7) . . . . ?
C20 N5 C19 C10 -169.8(6) . . . . ?
C16 C13 C14 N3 105.2(9) . . . . ?
C16 C13 C14 C18 -147.0(9) . . . . ?
C16 C13 C14 C17 -20.2(13) . . . . ?
C43 C44 C45 F23 9.0(9) . . . . ?
C43 C44 C45 F24 130.7(7) . . . . ?
C43 C44 C45 F22 -109.5(8) . . . . ?
C43 C42 C41 F19 163.4(6) . . . . ?
C43 C42 C41 F21 -76.3(8) . . . . ?
C43 C42 C41 F20 41.9(8) . . . . ?
C45 C44 C43 C42 176.6(6) . . . . ?
C41 C42 C43 C44 174.7(6) . . . . ?
C23 C20 C21 N4 -90.5(9) . . . . ?
C23 C20 C21 C24 162.2(10) . . . . ?
C23 C20 C21 C25 34.0(13) . . . . ?
C10 C11 C6 C7 0.4(7) . . . . ?
C10 C11 C6 C3 177.2(4) . . . . ?
C10 C9 C8 C7 4.0(8) . . . . ?
C10 C9 C8 C12 -170.7(5) . . . . ?
C22 C20 C21 N4 155.5(9) . . . . ?
C22 C20 C21 C24 48.2(12) . . . . ?
C22 C20 C21 C25 -80.0(13) . . . . ?
C34 C33 C32 O7 -6.2(11) . . . . ?
C34 C33 C32 C31 172.7(6) . . . . ?
C7 C8 C12 N2 29.4(10) . . . . ?
C7 C8 C12 N3 -148.1(6) . . . . ?
C19 N4 C21 C20 -14.5(7) . . . . ?
C19 N4 C21 C24 95.2(7) . . . . ?
C19 N4 C21 C25 -143.7(7) . . . . ?
C19 N5 C20 C23 91.6(9) . . . . ?
C19 N5 C20 C22 -164.0(7) . . . . ?
C19 N5 C20 C21 -23.0(8) . . . . ?
C19 C10 C9 C8 168.8(5) . . . . ?
C3 C4 C5 N1 0.2(9) . . . . ?
C9 C10 C19 N4 -26.6(7) . . . . ?
C9 C10 C19 N5 157.7(5) . . . . ?
C9 C8 C12 N2 -155.9(7) . . . . ?
C9 C8 C12 N3 26.5(9) . . . . ?
C6 C11 C10 C19 -170.9(5) . . . . ?
C6 C11 C10 C9 3.7(7) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C6 C7 C8 C12 174.6(5) . . . . ?
C6 C3 C4 C5 -178.5(5) . . . . ?
C6 C3 C2 C1 177.9(6) . . . . ?
C8 C7 C6 C11 -2.3(8) . . . . ?
C8 C7 C6 C3 -179.1(5) . . . . ?
C4 C3 C6 C11 -30.0(7) . . . . ?
C4 C3 C6 C7 146.8(5) . . . . ?
C4 C3 C2 C1 -2.1(9) . . . . ?
C5 N1 C1 C2 0.8(9) . . . . ?
C55 C54 C53 C52 -177.2(5) . . . . ?
C53 C54 C55 F36 117.1(6) . . . . ?
C53 C54 C55 F34 -2.5(8) . . . . ?
C53 C54 C55 F35 -125.1(7) . . . . ?
C53 C52 C51 F31 118.8(7) . . . . ?
C53 C52 C51 F33 -125.7(7) . . . . ?
C53 C52 C51 F32 -3.5(9) . . . . ?
C1 N1 C5 C4 -1.4(8) . . . . ?
C51 C52 C53 C54 -177.7(5) . . . . ?
C21 N4 C19 N5 0.7(6) . . . . ?
C21 N4 C19 C10 -175.6(5) . . . . ?
C59 C58 C57 O17 -3.5(16) . . . . ?
C59 C58 C57 C56 174.0(9) . . . . ?
C48 C47 C46 F28 120.0(7) . . . . ?
C48 C47 C46 F30 -120.9(7) . . . . ?
C48 C47 C46 F29 -1.3(9) . . . . ?
C36 C37 C38 C39 179.8(9) . . . . ?
C13 N2 C12 N3 -2.1(9) . . . . ?
C13 N2 C12 C8 179.9(6) . . . . ?
C12 N2 C13 C16 -110.1(9) . . . . ?
C12 N2 C13 C14 4.6(9) . . . . ?
C12 N2 C13 C15 137.0(9) . . . . ?
C12 N3 C14 C18 -104.2(8) . . . . ?
C12 N3 C14 C13 4.3(8) . . . . ?
C12 N3 C14 C17 137.7(7) . . . . ?
C60 C59 C58 C57 -176.3(8) . . . . ?
C58 C59 C60 F40 -12.3(12) . . . . ?
C58 C59 C60 F41 -130.0(10) . . . . ?
C58 C59 C60 F42 116.0(10) . . . . ?
C58 C57 C56 F38 9.9(17) . . . . ?
C58 C57 C56 F37 130.4(9) . . . . ?
C58 C57 C56 F39 -109.0(10) . . . . ?
C2 C3 C6 C11 150.0(6) . . . . ?
C2 C3 C6 C7 -33.2(8) . . . . ?
C2 C3 C4 C5 1.5(8) . . . . ?
C49 C48 C47 O13 -2.9(10) . . . . ?
C49 C48 C47 C46 176.5(6) . . . . ?
C47 C48 C49 O14 0.9(11) . . . . ?
C47 C48 C49 C50 -176.2(7) . . . . ?
C14 N3 C12 N2 -1.5(8) . . . . ?
C14 N3 C12 C8 176.4(6) . . . . ?
C38 C37 C36 F15 -117.5(8) . . . . ?
C38 C37 C36 F13 122.1(9) . . . . ?
C38 C37 C36 F14 1.2(10) . . . . ?
C28 C29 C30 F3 -133.2(11) . . . . ?
C28 C29 C30 F1 109.5(8) . . . . ?
C28 C29 C30 F2 -3.0(12) . . . . ?
C30 C29 C28 C27 176.4(8) . . . . ?
C15 C13 C14 N3 -132.3(9) . . . . ?
C15 C13 C14 C18 -24.5(12) . . . . ?
C15 C13 C14 C17 102.3(11) . . . . ?
F18 C40 C39 O10 -152.6(13) . . . . ?
F18 C40 C39 C38 24.2(19) . . . . ?
F22A C40 C39 O10 99(2) . . . . ?
F22A C40 C39 C38 -84(2) . . . . ?
F16 C40 C39 O10 67.9(13) . . . . ?
F16 C40 C39 C38 -115.3(12) . . . . ?
F0AA C40 C39 O10 132.9(14) . . . . ?
F0AA C40 C39 C38 -50.3(17) . . . . ?


_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_3
_database_code_depnum_ccdc_archive 'CCDC 1978787'
loop_
_audit_author_name
_audit_author_address
'Sun Juan'
;Nankai University
China
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_audit_creation_date             2020-02-19
_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         'C60 H38 Cu2 F42 N5 O18 Tb'
_chemical_formula_sum            'C60 H38 Cu2 F42 N5 O18 Tb'
_chemical_formula_weight         2200.95
_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                   21.025(4)
_cell_length_b                   20.566(4)
_cell_length_c                   19.032(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.42(3)
_cell_angle_gamma                90
_cell_volume                     8193(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11821
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.9064
_cell_measurement_theta_min      1.3881
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8810
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4312
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76407
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.150
_diffrn_ambient_temperature      113.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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                10854
_reflns_number_total             14232
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         14232
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0923
_refine_ls_restrained_S_all      1.488
_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)+(0.1341P)²+20.9102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H22B-C22
 2.03 with sigma of 0.01
 H18C-H15B
 2.15 with sigma of 0.01
 F17-C40
 1.32 with sigma of 0.01
 F16-C40
 1.315 with sigma of 0.01
 F18-C40
 1.26 with sigma of 0.01
 H16A-H15C
 2.35 with sigma of 0.01
 H16B-H15C
 2.35 with sigma of 0.01
 H24A-H22B
 2.45 with sigma of 0.01
 H24B-H25B
 2.4 with sigma of 0.01
 H24B-H22B
 2.32 with sigma of 0.01
 H24C-H25A
 2.46 with sigma of 0.01
 C22-C21 = C24-C20 = C25-C20 = C23-C21 = C18-C13 = C15-C14 = C16-C14 = C17-C13
 = C14-C13 = C40-C39 = C30-C29 = C55-C54 = C50-C49 = C60-C59
 1.53 with sigma of 0.01
 C15-C14
 1.53 with sigma of 0.001
 C17-C13
 1.53 with sigma of 0.01
 C22-C21
 1.53 with sigma of 0.01
 C24-C20
 1.53 with sigma of 0.001
 C40-C39
 1.53 with sigma of 0.001
 C30-C29
 1.53 with sigma of 0.001
3. Rigid bond restraints
 F16, C40
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 F18, C40
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C40 \\sim C39 \\sim F17 \\sim F16 \\sim F18: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C14 \\sim C13 \\sim C16 \\sim C15 \\sim N5: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C21 \\sim C20 \\sim C22 \\sim C23 \\sim N3: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C9(H9), C1(H1), C43(H43), C7(H7), C5(H5), C53(H53),
 C38(H38), C2(H2), C28(H28), C33(H33), C48(H48), C58(H58)
5.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C16(H16A,H16B,
 H16C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.24838(2) 0.32694(2) 0.04456(2) 0.05567(19) Uani 1 1 d . . . . .
Cu3 Cu 0.0000 0.0000 0.0000 0.0582(4) Uani 1 2 d S T P . .
Cu2 Cu 0.5000 0.0000 0.0000 0.0603(4) Uani 1 2 d S T P . .
Cu1 Cu 0.24367(6) -0.17694(6) 0.26864(7) 0.0636(3) Uani 1 1 d . . . . .
F8 F 0.1307(6) -0.3413(5) 0.1288(10) 0.214(8) Uani 1 1 d . . . . .
F14 F 0.2873(3) -0.0148(4) -0.0849(4) 0.092(2) Uani 1 1 d . . . . .
F15 F 0.3064(3) -0.0516(5) -0.1844(4) 0.114(3) Uani 1 1 d . . . . .
F13 F 0.3235(3) -0.1118(4) -0.0952(6) 0.137(4) Uani 1 1 d . . . . .
F10 F 0.4097(5) -0.3515(5) 0.2402(10) 0.201(7) Uani 1 1 d . . . . .
F21 F 0.0751(3) 0.0129(4) 0.2305(3) 0.089(2) Uani 1 1 d . . . . .
F11 F 0.4090(5) -0.3060(9) 0.1548(7) 0.207(7) Uani 1 1 d . . . . .
F39 F 0.2699(10) 0.4393(6) -0.1907(5) 0.222(8) Uani 1 1 d . . . . .
F40 F 0.3858(9) 0.5646(5) 0.0644(8) 0.276(11) Uani 1 1 d . . . . .
F4 F 0.0602(4) -0.1387(5) 0.4317(5) 0.127(3) Uani 1 1 d . . . . .
F41 F 0.3573(9) 0.5155(6) 0.1537(8) 0.208(8) Uani 1 1 d . . . . .
F23 F 0.1760(3) -0.1412(5) -0.1026(4) 0.118(3) Uani 1 1 d . . . . .
F20 F 0.0077(4) 0.0829(5) 0.2574(4) 0.134(4) Uani 1 1 d . . . . .
F2 F 0.2503(7) -0.2125(12) 0.5425(5) 0.264(11) Uani 1 1 d . . . . .
F3 F 0.2990(5) -0.2785(5) 0.4872(5) 0.137(3) Uani 1 1 d . . . . .
F12 F 0.4372(4) -0.2554(5) 0.2391(9) 0.197(7) Uani 1 1 d . . . . .
F19 F -0.0201(4) -0.0150(6) 0.2472(4) 0.142(4) Uani 1 1 d . . . . .
F24 F 0.1960(4) -0.0952(5) -0.0065(6) 0.152(5) Uani 1 1 d . . . . .
F6 F 0.0733(5) -0.0671(6) 0.3621(6) 0.165(5) Uani 1 1 d . . . . .
F38 F 0.2657(8) 0.5336(4) -0.1517(5) 0.203(7) Uani 1 1 d . . . . .
F31 F 0.2102(5) 0.3344(4) 0.3006(4) 0.128(3) Uani 1 1 d . . . . .
F1 F 0.3338(7) -0.1861(6) 0.5008(7) 0.182(6) Uani 1 1 d . . . . .
F22 F 0.1382(6) -0.1757(6) -0.0153(10) 0.204(7) Uani 1 1 d . . . . .
F9 F 0.1973(5) -0.4081(5) 0.1443(8) 0.190(6) Uani 1 1 d . . . . .
F42 F 0.4340(8) 0.4815(7) 0.1001(9) 0.209(7) Uani 1 1 d . . . . .
F7 F 0.1488(7) -0.3911(6) 0.2251(7) 0.190(5) Uani 1 1 d . U . . .
F5 F 0.0413(4) -0.1535(11) 0.3241(7) 0.249(10) Uani 1 1 d . . . . .
F37 F 0.1949(7) 0.4710(11) -0.1599(8) 0.246(9) Uani 1 1 d . . . . .
F27 F 0.0862(4) 0.2288(4) 0.1781(4) 0.115(3) Uani 1 1 d . . . . .
F26 F 0.1014(4) 0.1455(4) 0.1126(4) 0.106(2) Uani 1 1 d . . . . .
F35 F 0.0455(4) 0.4488(4) 0.0192(6) 0.137(4) Uani 1 1 d . . . . .
F25 F 0.1366(5) 0.1445(5) 0.2228(5) 0.140(4) Uani 1 1 d . . . . .
F33 F 0.2809(5) 0.4065(5) 0.2931(4) 0.136(3) Uani 1 1 d . . . . .
F36 F 0.1142(4) 0.5227(4) 0.0188(5) 0.117(3) Uani 1 1 d . . . . .
F29 F 0.3992(6) 0.2541(6) 0.2376(6) 0.171(5) Uani 1 1 d . . . . .
F34 F 0.0630(4) 0.5163(4) 0.1067(5) 0.118(3) Uani 1 1 d . . . . .
F28 F 0.3543(7) 0.1686(7) 0.2712(8) 0.219(8) Uani 1 1 d . . . . .
F32 F 0.1862(5) 0.4356(5) 0.3080(4) 0.133(3) Uani 1 1 d . . . . .
F30 F 0.4037(6) 0.1693(6) 0.1803(9) 0.186(7) Uani 1 1 d . . . . .
O9 O 0.4164(3) -0.0287(3) -0.0377(4) 0.0671(17) Uani 1 1 d . . . . .
O10 O 0.5243(3) 0.0235(4) -0.0915(4) 0.082(2) Uani 1 1 d . . . . .
O3 O 0.1819(3) 0.2784(3) -0.0501(3) 0.0514(14) Uani 1 1 d . . . . .
O2 O 0.3307(3) 0.2848(3) -0.0205(3) 0.0580(15) Uani 1 1 d . . . . .
O12 O 0.0735(3) -0.0551(3) -0.0031(3) 0.0620(16) Uani 1 1 d . . . . .
O11 O 0.0267(3) 0.0127(3) 0.0995(3) 0.0620(17) Uani 1 1 d . . . . .
O4 O 0.0725(3) 0.0845(4) -0.0565(4) 0.0703(18) Uani 1 1 d . . . . .
O15 O 0.1650(3) 0.3999(3) 0.0467(4) 0.0706(18) Uani 1 1 d . . . . .
O18 O 0.2517(3) 0.3923(3) -0.0585(3) 0.0545(15) Uani 1 1 d . . . . .
O6 O 0.1643(3) -0.1468(4) 0.3006(4) 0.0717(18) Uani 1 1 d . . . . .
O8 O 0.3217(3) -0.2156(3) 0.2422(4) 0.0705(18) Uani 1 1 d . . . . .
O13 O 0.1824(3) 0.2480(3) 0.0916(3) 0.0670(17) Uani 1 1 d . . . . .
O7 O 0.1910(4) -0.2581(4) 0.2229(4) 0.080(2) Uani 1 1 d . . . . .
O5 O 0.2753(4) -0.2015(4) 0.3662(4) 0.0742(19) Uani 1 1 d . . . . .
O16 O 0.2384(4) 0.3564(3) 0.1639(3) 0.076(2) Uani 1 1 d . . . . .
O17 O 0.3194(4) 0.4120(3) 0.0725(4) 0.077(2) Uani 1 1 d . . . . .
O14 O 0.3159(4) 0.2585(4) 0.1202(4) 0.077(2) Uani 1 1 d . . . . .
O1 O 0.4496(3) 0.0997(3) 0.0262(6) 0.098(3) Uani 1 1 d . . . . .
N1 N 0.2456(3) -0.1058(4) 0.1949(4) 0.0576(18) Uani 1 1 d . . . . .
N4 N 0.1368(3) 0.2358(4) -0.0597(4) 0.0495(16) Uani 1 1 d . . . . .
N5 N 0.0845(4) 0.1440(5) -0.0631(4) 0.065(2) Uani 1 1 d . U . . .
N2 N 0.4354(4) 0.1571(4) 0.0107(6) 0.076(3) Uani 1 1 d . . . . .
N3 N 0.3785(3) 0.2451(4) -0.0103(5) 0.0624(19) Uani 1 1 d . U . . .
C12 C 0.1432(4) 0.1713(4) -0.0486(4) 0.050(2) Uani 1 1 d . . . . .
C13 C 0.0696(4) 0.2555(5) -0.0819(5) 0.071(3) Uani 1 1 d D U . . .
C18 C 0.0639(10) 0.3098(9) -0.1356(10) 0.155(7) Uani 1 1 d D U . . .
H18A H 0.0927 0.3454 -0.1196 0.232 Uiso 1 1 calc GR . . . .
H18B H 0.0198 0.3258 -0.1410 0.232 Uiso 1 1 calc GR . . . .
H18C H 0.0754 0.2935 -0.1811 0.232 Uiso 1 1 calc DGR . . . .
C60 C 0.3747(14) 0.5097(8) 0.0911(12) 0.151(9) Uani 1 1 d D . . . .
C11 C 0.1996(4) 0.0835(4) 0.0227(4) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.1599 0.0629 0.0279 0.060 Uiso 1 1 calc R . . . .
C36 C 0.3285(5) -0.0529(6) -0.1164(7) 0.080(3) Uani 1 1 d . . . . .
C10 C 0.2018(4) 0.1397(4) -0.0192(4) 0.0459(18) Uani 1 1 d . . . . .
C22 C 0.4585(7) 0.3076(8) 0.0592(9) 0.139(6) Uani 1 1 d D U . . .
H22A H 0.4285 0.3442 0.0585 0.209 Uiso 1 1 calc GR . . . .
H22B H 0.5024 0.3243 0.0631 0.209 Uiso 1 1 calc DGR . . . .
H22C H 0.4527 0.2796 0.0997 0.209 Uiso 1 1 calc GR . . . .
C39 C 0.4916(8) 0.0170(10) -0.1494(8) 0.140(5) Uani 1 1 d D U . . .
C56 C 0.2544(8) 0.4733(6) -0.1417(7) 0.093(4) Uani 1 1 d . . . . .
C3 C 0.2515(4) 0.0001(4) 0.1044(5) 0.053(2) Uani 1 1 d . . . . .
C34 C 0.3281(4) -0.2751(4) 0.2259(4) 0.053(2) Uani 1 1 d . . . . .
C44 C 0.0919(4) -0.0806(5) -0.0588(6) 0.061(2) Uani 1 1 d . . . . .
C4 C 0.1982(4) -0.0116(5) 0.1392(5) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.1623 0.0163 0.1316 0.068 Uiso 1 1 calc R . . . .
C9 C 0.2605(4) 0.1674(4) -0.0294(5) 0.0482(19) Uani 1 1 d . . . . .
H9 H 0.2631 0.2024 -0.0616 0.058 Uiso 1 1 calc R . . . .
C42 C -0.0069(4) 0.0389(5) 0.1424(5) 0.061(2) Uani 1 1 d . . . . .
C37 C 0.3964(5) -0.0270(5) -0.1029(6) 0.069(3) Uani 1 1 d . . . . .
C1 C 0.2967(5) -0.0951(5) 0.1588(7) 0.073(3) Uani 1 1 d . . . . .
H1 H 0.3311 -0.1252 0.1647 0.087 Uiso 1 1 calc R . . . .
C29 C 0.2447(6) -0.1965(6) 0.4198(6) 0.083(3) Uani 1 1 d D . . . .
C52 C 0.1405(5) 0.4352(4) 0.0921(5) 0.060(2) Uani 1 1 d . . . . .
C8 C 0.3146(4) 0.1437(4) 0.0073(5) 0.051(2) Uani 1 1 d . . . . .
C43 C 0.0643(5) -0.0744(5) -0.1263(6) 0.066(3) Uani 1 1 d . . . . .
H43 H 0.0841 -0.0944 -0.1636 0.079 Uiso 1 1 calc R . . . .
C54 C 0.2050(5) 0.3952(5) 0.1950(4) 0.064(3) Uani 1 1 d D . . . .
C41 C 0.0159(5) 0.0313(7) 0.2179(6) 0.079(3) Uani 1 1 d . . . . .
C7 C 0.3134(4) 0.0896(4) 0.0488(5) 0.057(2) Uani 1 1 d . . . . .
H7 H 0.3519 0.0732 0.0725 0.068 Uiso 1 1 calc R . . . .
C5 C 0.1963(4) -0.0630(5) 0.1847(5) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.1597 -0.0688 0.2097 0.073 Uiso 1 1 calc R . . . .
C19 C 0.3747(4) 0.1810(4) 0.0022(6) 0.061(2) Uani 1 1 d . . . . .
C53 C 0.1577(5) 0.4341(5) 0.1635(5) 0.069(3) Uani 1 1 d . . . . .
H53 H 0.1354 0.4618 0.1928 0.083 Uiso 1 1 calc R . . . .
C6 C 0.2553(4) 0.0585(4) 0.0563(5) 0.051(2) Uani 1 1 d . . . . .
C57 C 0.2721(5) 0.4472(5) -0.0694(6) 0.065(3) Uani 1 1 d . . . . .
C21 C 0.4459(5) 0.2683(5) -0.0093(6) 0.086(3) Uani 1 1 d D U . . .
C55 C 0.2205(7) 0.3935(7) 0.2753(5) 0.091(4) Uani 1 1 d D . . . .
C38 C 0.4272(6) -0.0078(9) -0.1591(7) 0.111(5) Uani 1 1 d . . . . .
H38 H 0.4059 -0.0107 -0.2053 0.133 Uiso 1 1 calc R . . . .
C27 C 0.1476(5) -0.1524(6) 0.3620(6) 0.072(3) Uani 1 1 d . . . . .
C32 C 0.2167(6) -0.3074(5) 0.2066(6) 0.070(3) Uani 1 1 d . . . . .
C51 C 0.0902(5) 0.4804(5) 0.0610(7) 0.076(3) Uani 1 1 d . . . . .
C47 C 0.1910(6) 0.2124(5) 0.1467(5) 0.075(3) Uani 1 1 d . . . . .
C35 C 0.3956(6) -0.2951(6) 0.2205(7) 0.078(3) Uani 1 1 d . . . . .
C2 C 0.3022(4) -0.0440(5) 0.1143(6) 0.063(3) Uani 1 1 d . . . . .
H2 H 0.3396 -0.0384 0.0906 0.076 Uiso 1 1 calc R . . . .
C28 C 0.1839(6) -0.1743(5) 0.4221(6) 0.076(3) Uani 1 1 d . . . . .
H28 H 0.1658 -0.1739 0.4660 0.091 Uiso 1 1 calc R . . . .
C46 C 0.1284(8) 0.1821(7) 0.1650(7) 0.100(5) Uani 1 1 d . . . . .
C45 C 0.1513(5) -0.1215(6) -0.0459(7) 0.076(3) Uani 1 1 d . . . . .
C31 C 0.1716(7) -0.3600(7) 0.1762(9) 0.099(4) Uani 1 1 d . . . . .
C59 C 0.3319(7) 0.4645(5) 0.0430(7) 0.103(5) Uani 1 1 d D . . . .
C30 C 0.2810(9) -0.2182(8) 0.4893(6) 0.123(7) Uani 1 1 d D . . . .
C33 C 0.2823(6) -0.3201(5) 0.2083(6) 0.073(3) Uani 1 1 d . . . . .
H33 H 0.2954 -0.3627 0.1966 0.087 Uiso 1 1 calc R . . . .
C48 C 0.2476(8) 0.2016(6) 0.1874(6) 0.093(4) Uani 1 1 d . . . . .
H48 H 0.2464 0.1773 0.2296 0.112 Uiso 1 1 calc R . . . .
C58 C 0.3093(8) 0.4863(5) -0.0241(7) 0.112(6) Uani 1 1 d . . . . .
H58 H 0.3199 0.5288 -0.0386 0.134 Uiso 1 1 calc R . . . .
C50 C 0.3668(9) 0.2039(9) 0.2161(10) 0.132(7) Uani 1 1 d D . . . .
C49 C 0.3056(8) 0.2241(6) 0.1703(7) 0.096(4) Uani 1 1 d D . . . .
C26 C 0.0806(6) -0.1329(9) 0.3707(7) 0.096(4) Uani 1 1 d . . . . .
C20 C 0.4845(5) 0.2078(6) 0.0039(8) 0.104(4) Uani 1 1 d D U . . .
C23 C 0.4540(7) 0.3146(8) -0.0702(9) 0.136(6) Uani 1 1 d D U . . .
H23A H 0.4493 0.2904 -0.1148 0.204 Uiso 1 1 calc GR . . . .
H23B H 0.4966 0.3344 -0.0640 0.204 Uiso 1 1 calc GR . . . .
H23C H 0.4214 0.3487 -0.0712 0.204 Uiso 1 1 calc GR . . . .
C16 C -0.0276(4) 0.1706(7) -0.1074(10) 0.114(5) Uani 1 1 d D U . . .
H16A H -0.0303 0.1230 -0.1063 0.172 Uiso 1 1 calc DGR . . . .
H16B H -0.0495 0.1867 -0.1517 0.172 Uiso 1 1 calc DGR . . . .
H16C H -0.0478 0.1888 -0.0675 0.172 Uiso 1 1 calc GR . . . .
C15 C 0.0477(10) 0.1818(10) -0.1813(7) 0.151(6) Uani 1 1 d D U . . .
H15A H 0.0911 0.1935 -0.1912 0.227 Uiso 1 1 calc GR . . . .
H15B H 0.0169 0.2098 -0.2087 0.227 Uiso 1 1 calc DGR . . . .
H15C H 0.0394 0.1363 -0.1945 0.227 Uiso 1 1 calc DGR . . . .
C14 C 0.0409(5) 0.1906(5) -0.1025(6) 0.096(3) Uani 1 1 d D U . . .
C17 C 0.0413(9) 0.2758(10) -0.0139(8) 0.149(7) Uani 1 1 d D U . . .
H17A H 0.0179 0.2392 0.0041 0.223 Uiso 1 1 calc GR . . . .
H17B H 0.0120 0.3125 -0.0238 0.223 Uiso 1 1 calc GR . . . .
H17C H 0.0758 0.2889 0.0215 0.223 Uiso 1 1 calc GR . . . .
C24 C 0.5354(9) 0.2037(12) 0.0668(9) 0.196(10) Uani 1 1 d D U . . .
H24A H 0.5160 0.2138 0.1103 0.294 Uiso 1 1 calc DGR . . . .
H24B H 0.5695 0.2350 0.0604 0.294 Uiso 1 1 calc DGR . . . .
H24C H 0.5533 0.1597 0.0698 0.294 Uiso 1 1 calc DGR . . . .
C25 C 0.5169(11) 0.1873(12) -0.0608(8) 0.196(10) Uani 1 1 d D U . . .
H25A H 0.5280 0.1410 -0.0572 0.293 Uiso 1 1 calc DGR . . . .
H25B H 0.5558 0.2130 -0.0636 0.293 Uiso 1 1 calc DGR . . . .
H25C H 0.4877 0.1945 -0.1034 0.293 Uiso 1 1 calc GR . . . .
C40 C 0.5268(8) 0.0336(8) -0.2138(8) 0.177(5) Uani 1 1 d D U . . .
F17 F 0.5495(6) 0.0934(8) -0.2065(6) 0.190(5) Uani 1 1 d D U . . .
F16 F 0.5762(8) -0.0065(8) -0.2156(8) 0.219(6) Uani 1 1 d D U . . .
F18 F 0.4850(8) 0.0492(10) -0.2638(9) 0.238(5) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O3 2.391(6) . ?
Tb1 O2 2.383(6) . ?
Tb1 O15 2.312(6) . ?
Tb1 O18 2.384(6) . ?
Tb1 O13 2.365(7) . ?
Tb1 O16 2.379(6) . ?
Tb1 O17 2.328(7) . ?
Tb1 O14 2.384(7) . ?
Cu3 O12 1.922(6) 3 ?
Cu3 O12 1.922(6) . ?
Cu3 O11 1.941(6) 3 ?
Cu3 O11 1.941(6) . ?
Cu3 O4 2.610(7) . ?
Cu2 O9 1.927(6) 3_655 ?
Cu2 O9 1.927(6) . ?
Cu2 O10 1.923(8) . ?
Cu2 O10 1.923(8) 3_655 ?
Cu2 O1 2.383(7) 3_655 ?
Cu2 O1 2.383(7) . ?
Cu1 O6 1.932(7) . ?
Cu1 O8 1.932(7) . ?
Cu1 O7 2.143(8) . ?
Cu1 O5 1.977(8) . ?
Cu1 N1 2.031(8) . ?
F8 C31 1.247(18) . ?
F14 C36 1.349(13) . ?
F15 C36 1.334(14) . ?
F13 C36 1.283(14) . ?
F10 C35 1.246(14) . ?
F21 C41 1.300(12) . ?
F11 C35 1.327(16) . ?
F39 C56 1.235(17) . ?
F40 C60 1.268(19) . ?
F4 C26 1.280(14) . ?
F41 C60 1.29(3) . ?
F23 C45 1.306(13) . ?
F20 C41 1.321(12) . ?
F2 C30 1.26(2) . ?
F3 C30 1.300(16) . ?
F12 C35 1.224(14) . ?
F19 C41 1.367(15) . ?
F24 C45 1.267(13) . ?
F6 C26 1.371(19) . ?
F38 C56 1.280(14) . ?
F31 C55 1.333(15) . ?
F1 C30 1.29(2) . ?
F22 C45 1.298(15) . ?
F9 C31 1.305(17) . ?
F42 C60 1.37(3) . ?
F7 C31 1.262(17) . ?
F5 C26 1.229(16) . ?
F37 C56 1.267(19) . ?
F27 C46 1.347(14) . ?
F26 C46 1.333(17) . ?
F35 C51 1.340(14) . ?
F25 C46 1.343(15) . ?
F33 C55 1.310(15) . ?
F36 C51 1.318(13) . ?
F29 C50 1.283(18) . ?
F34 C51 1.311(13) . ?
F28 C50 1.32(2) . ?
F32 C55 1.319(15) . ?
F30 C50 1.29(2) . ?
O9 C37 1.271(13) . ?
O10 C39 1.250(16) . ?
O3 N4 1.291(9) . ?
O2 N3 1.296(9) . ?
O12 C44 1.276(11) . ?
O11 C42 1.250(10) . ?
O4 N5 1.258(10) . ?
O15 C52 1.273(11) . ?
O18 C57 1.232(11) . ?
O6 C27 1.256(13) . ?
O8 C34 1.274(11) . ?
O13 C47 1.279(12) . ?
O7 C32 1.203(13) . ?
O5 C29 1.259(14) . ?
O16 C54 1.247(12) . ?
O17 C59 1.256(14) . ?
O14 C49 1.224(16) . ?
O1 N2 1.246(10) . ?
N1 C1 1.347(12) . ?
N1 C5 1.360(12) . ?
N4 C12 1.349(11) . ?
N4 C13 1.491(11) . ?
N5 C12 1.359(11) . ?
N5 C14 1.480(14) . ?
N2 C19 1.362(12) . ?
N2 C20 1.481(14) . ?
N3 C19 1.343(11) . ?
N3 C21 1.495(12) . ?
C12 C10 1.458(12) . ?
C13 C18 1.510(9) . ?
C13 C14 1.502(9) . ?
C13 C17 1.534(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C60 C59 1.535(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.407(12) . ?
C11 C6 1.380(12) . ?
C36 C37 1.523(14) . ?
C10 C9 1.390(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C21 1.535(7) . ?
C39 C38 1.442(19) . ?
C39 C40 1.5301(11) . ?
C56 C57 1.491(15) . ?
C3 C4 1.375(13) . ?
C3 C6 1.516(12) . ?
C3 C2 1.399(12) . ?
C34 C35 1.489(15) . ?
C34 C33 1.354(14) . ?
C44 C43 1.364(15) . ?
C44 C45 1.506(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(14) . ?
C9 H9 0.9500 . ?
C9 C8 1.367(12) . ?
C42 C43 1.419(14) 3 ?
C42 C41 1.479(15) . ?
C37 C38 1.360(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.361(14) . ?
C29 C28 1.362(17) . ?
C29 C30 1.5301(11) . ?
C52 C53 1.374(14) . ?
C52 C51 1.487(15) . ?
C8 C7 1.366(13) . ?
C8 C19 1.489(12) . ?
C43 C42 1.419(14) 3 ?
C43 H43 0.9500 . ?
C54 C53 1.369(15) . ?
C54 C55 1.533(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.399(12) . ?
C5 H5 0.9500 . ?
C53 H53 0.9500 . ?
C57 C58 1.370(15) . ?
C21 C20 1.494(15) . ?
C21 C23 1.522(9) . ?
C38 H38 0.9500 . ?
C27 C28 1.388(16) . ?
C27 C26 1.489(17) . ?
C32 C31 1.516(17) . ?
C32 C33 1.401(17) . ?
C47 C46 1.526(19) . ?
C47 C48 1.373(18) . ?
C2 H2 0.9500 . ?
C28 H28 0.9500 . ?
C59 C58 1.393(17) . ?
C33 H33 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.37(2) . ?
C58 H58 0.9500 . ?
C50 C49 1.541(9) . ?
C20 C24 1.5301(12) . ?
C20 C25 1.523(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C14 1.492(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C14 1.5303(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C40 F17 1.322(10) . ?
C40 F16 1.329(10) . ?
C40 F18 1.274(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O3 81.8(2) . . ?
O2 Tb1 O18 72.4(2) . . ?
O2 Tb1 O14 71.3(2) . . ?
O15 Tb1 O3 83.9(2) . . ?
O15 Tb1 O2 146.5(2) . . ?
O15 Tb1 O18 74.3(2) . . ?
O15 Tb1 O13 88.0(3) . . ?
O15 Tb1 O16 71.5(2) . . ?
O15 Tb1 O17 88.8(3) . . ?
O15 Tb1 O14 141.5(3) . . ?
O18 Tb1 O3 71.1(2) . . ?
O18 Tb1 O14 140.1(3) . . ?
O13 Tb1 O3 71.1(2) . . ?
O13 Tb1 O2 115.3(2) . . ?
O13 Tb1 O18 139.6(2) . . ?
O13 Tb1 O16 72.9(3) . . ?
O13 Tb1 O14 72.8(3) . . ?
O16 Tb1 O3 136.7(3) . . ?
O16 Tb1 O2 136.3(2) . . ?
O16 Tb1 O18 130.8(2) . . ?
O16 Tb1 O14 71.0(3) . . ?
O17 Tb1 O3 143.3(2) . . ?
O17 Tb1 O2 84.9(3) . . ?
O17 Tb1 O18 72.3(2) . . ?
O17 Tb1 O13 144.6(2) . . ?
O17 Tb1 O16 72.7(3) . . ?
O17 Tb1 O14 88.5(2) . . ?
O14 Tb1 O3 118.8(2) . . ?
O12 Cu3 O12 180.0 . 3 ?
O12 Cu3 O11 92.8(3) 3 . ?
O12 Cu3 O11 87.2(3) 3 3 ?
O12 Cu3 O11 87.2(3) . . ?
O12 Cu3 O11 92.8(3) . 3 ?
O12 Cu3 O4 83.0(3) . . ?
O12 Cu3 O4 97.0(3) 3 . ?
O11 Cu3 O11 180.0 3 . ?
O11 Cu3 O4 79.3(2) 3 . ?
O11 Cu3 O4 100.7(2) . . ?
O9 Cu2 O9 180.0 3_655 . ?
O9 Cu2 O1 93.8(3) 3_655 . ?
O9 Cu2 O1 86.2(3) . . ?
O9 Cu2 O1 86.2(3) 3_655 3_655 ?
O9 Cu2 O1 93.8(3) . 3_655 ?
O10 Cu2 O9 92.9(3) 3_655 3_655 ?
O10 Cu2 O9 87.1(3) . 3_655 ?
O10 Cu2 O9 92.9(3) . . ?
O10 Cu2 O9 87.1(3) 3_655 . ?
O10 Cu2 O10 180.0(5) . 3_655 ?
O10 Cu2 O1 97.8(4) 3_655 3_655 ?
O10 Cu2 O1 97.8(4) . . ?
O10 Cu2 O1 82.2(4) . 3_655 ?
O10 Cu2 O1 82.2(4) 3_655 . ?
O1 Cu2 O1 180.0 . 3_655 ?
O6 Cu1 O8 173.9(3) . . ?
O6 Cu1 O7 87.1(3) . . ?
O6 Cu1 O5 90.5(3) . . ?
O6 Cu1 N1 93.5(3) . . ?
O8 Cu1 O7 89.6(3) . . ?
O8 Cu1 O5 85.5(3) . . ?
O8 Cu1 N1 92.5(3) . . ?
O5 Cu1 O7 107.3(3) . . ?
O5 Cu1 N1 143.7(3) . . ?
N1 Cu1 O7 108.9(3) . . ?
C37 O9 Cu2 124.2(7) . . ?
C39 O10 Cu2 126.8(8) . . ?
N4 O3 Tb1 139.3(5) . . ?
N3 O2 Tb1 137.9(6) . . ?
C44 O12 Cu3 125.2(7) . . ?
C42 O11 Cu3 124.5(6) . . ?
N5 O4 Cu3 145.0(6) . . ?
C52 O15 Tb1 137.6(7) . . ?
C57 O18 Tb1 133.9(6) . . ?
C27 O6 Cu1 126.0(7) . . ?
C34 O8 Cu1 124.8(6) . . ?
C47 O13 Tb1 131.3(8) . . ?
C32 O7 Cu1 122.3(7) . . ?
C29 O5 Cu1 126.0(7) . . ?
C54 O16 Tb1 136.0(6) . . ?
C59 O17 Tb1 134.5(6) . . ?
C49 O14 Tb1 132.2(9) . . ?
N2 O1 Cu2 150.1(8) . . ?
C1 N1 Cu1 122.6(7) . . ?
C1 N1 C5 117.2(9) . . ?
C5 N1 Cu1 120.0(7) . . ?
O3 N4 C12 125.7(7) . . ?
O3 N4 C13 121.3(7) . . ?
C12 N4 C13 112.9(7) . . ?
O4 N5 C12 124.6(8) . . ?
O4 N5 C14 123.9(7) . . ?
C12 N5 C14 110.1(8) . . ?
O1 N2 C19 124.8(8) . . ?
O1 N2 C20 122.2(8) . . ?
C19 N2 C20 112.9(8) . . ?
O2 N3 C19 125.9(7) . . ?
O2 N3 C21 121.4(7) . . ?
C19 N3 C21 112.6(7) . . ?
N4 C12 N5 107.4(8) . . ?
N4 C12 C10 124.6(7) . . ?
N5 C12 C10 127.7(8) . . ?
N4 C13 C18 113.9(11) . . ?
N4 C13 C14 100.3(7) . . ?
N4 C13 C17 105.5(10) . . ?
C18 C13 C17 110.9(14) . . ?
C14 C13 C18 118.4(12) . . ?
C14 C13 C17 106.5(11) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F40 C60 F41 112(2) . . ?
F40 C60 F42 103(2) . . ?
F40 C60 C59 114.9(14) . . ?
F41 C60 F42 104.9(15) . . ?
F41 C60 C59 114(2) . . ?
F42 C60 C59 107.0(18) . . ?
C10 C11 H11 120.1 . . ?
C6 C11 H11 120.1 . . ?
C6 C11 C10 119.9(8) . . ?
F14 C36 C37 110.7(9) . . ?
F15 C36 F14 103.9(9) . . ?
F15 C36 C37 113.0(11) . . ?
F13 C36 F14 109.4(12) . . ?
F13 C36 F15 107.0(10) . . ?
F13 C36 C37 112.4(9) . . ?
C11 C10 C12 120.8(7) . . ?
C9 C10 C12 119.6(8) . . ?
C9 C10 C11 119.5(8) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
O10 C39 C38 125.7(13) . . ?
O10 C39 C40 114.4(13) . . ?
C38 C39 C40 119.8(13) . . ?
F39 C56 F38 111.7(15) . . ?
F39 C56 F37 95.5(15) . . ?
F39 C56 C57 115.6(12) . . ?
F38 C56 C57 117.0(10) . . ?
F37 C56 F38 100.8(14) . . ?
F37 C56 C57 113.1(14) . . ?
C4 C3 C6 121.4(8) . . ?
C4 C3 C2 117.8(9) . . ?
C2 C3 C6 120.8(8) . . ?
O8 C34 C35 113.9(8) . . ?
O8 C34 C33 128.9(9) . . ?
C33 C34 C35 117.0(10) . . ?
O12 C44 C43 127.5(9) . . ?
O12 C44 C45 113.9(10) . . ?
C43 C44 C45 118.6(9) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(8) . . ?
C5 C4 H4 119.5 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.3(8) . . ?
C8 C9 H9 120.3 . . ?
O11 C42 C43 127.0(10) . 3 ?
O11 C42 C41 115.9(9) . . ?
C43 C42 C41 117.1(9) 3 . ?
O9 C37 C36 112.0(10) . . ?
O9 C37 C38 129.5(10) . . ?
C38 C37 C36 118.5(11) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.1(9) . . ?
C2 C1 H1 117.9 . . ?
O5 C29 C28 127.3(9) . . ?
O5 C29 C30 115.2(12) . . ?
C28 C29 C30 117.5(12) . . ?
O15 C52 C53 125.2(9) . . ?
O15 C52 C51 113.8(9) . . ?
C53 C52 C51 121.0(9) . . ?
C9 C8 C19 117.0(8) . . ?
C7 C8 C9 121.7(8) . . ?
C7 C8 C19 121.3(8) . . ?
C44 C43 C42 121.9(9) . 3 ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 3 . ?
O16 C54 C53 125.8(8) . . ?
O16 C54 C55 112.4(10) . . ?
C53 C54 C55 121.8(10) . . ?
F21 C41 F20 107.6(9) . . ?
F21 C41 F19 106.2(11) . . ?
F21 C41 C42 115.3(8) . . ?
F20 C41 F19 102.7(10) . . ?
F20 C41 C42 114.8(11) . . ?
F19 C41 C42 109.2(9) . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.7(8) . . ?
C6 C7 H7 120.1 . . ?
N1 C5 C4 121.4(9) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
N2 C19 C8 126.7(8) . . ?
N3 C19 N2 107.7(8) . . ?
N3 C19 C8 125.6(8) . . ?
C52 C53 H53 118.2 . . ?
C54 C53 C52 123.7(9) . . ?
C54 C53 H53 118.2 . . ?
C11 C6 C3 119.0(8) . . ?
C11 C6 C7 119.5(8) . . ?
C7 C6 C3 121.4(8) . . ?
O18 C57 C56 115.2(9) . . ?
O18 C57 C58 128.2(10) . . ?
C58 C57 C56 116.5(10) . . ?
N3 C21 C22 105.5(9) . . ?
N3 C21 C23 111.4(9) . . ?
C20 C21 N3 103.5(8) . . ?
C20 C21 C22 104.4(11) . . ?
C20 C21 C23 123.4(12) . . ?
C23 C21 C22 107.2(13) . . ?
F31 C55 C54 110.8(10) . . ?
F33 C55 F31 106.2(12) . . ?
F33 C55 F32 107.7(10) . . ?
F33 C55 C54 111.3(10) . . ?
F32 C55 F31 108.2(11) . . ?
F32 C55 C54 112.4(11) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 C39 120.9(12) . . ?
C37 C38 H38 119.6 . . ?
O6 C27 C28 128.0(10) . . ?
O6 C27 C26 115.4(10) . . ?
C28 C27 C26 116.6(11) . . ?
O7 C32 C31 114.7(12) . . ?
O7 C32 C33 128.0(10) . . ?
C33 C32 C31 117.1(12) . . ?
F35 C51 C52 111.5(9) . . ?
F36 C51 F35 104.2(11) . . ?
F36 C51 C52 110.9(9) . . ?
F34 C51 F35 109.9(10) . . ?
F34 C51 F36 104.3(9) . . ?
F34 C51 C52 115.2(11) . . ?
O13 C47 C46 111.2(11) . . ?
O13 C47 C48 127.1(12) . . ?
C48 C47 C46 121.7(12) . . ?
F10 C35 F11 93.4(13) . . ?
F10 C35 C34 115.9(11) . . ?
F11 C35 C34 113.6(11) . . ?
F12 C35 F10 112.9(14) . . ?
F12 C35 F11 100.1(13) . . ?
F12 C35 C34 117.1(10) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 C3 118.4(8) . . ?
C1 C2 H2 120.8 . . ?
C29 C28 C27 121.7(11) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
F27 C46 C47 110.5(11) . . ?
F26 C46 F27 107.4(14) . . ?
F26 C46 F25 107.4(12) . . ?
F26 C46 C47 112.1(9) . . ?
F25 C46 F27 107.1(9) . . ?
F25 C46 C47 112.0(14) . . ?
F23 C45 C44 115.2(11) . . ?
F24 C45 F23 106.8(10) . . ?
F24 C45 F22 106.2(14) . . ?
F24 C45 C44 114.6(9) . . ?
F22 C45 F23 102.8(11) . . ?
F22 C45 C44 110.2(10) . . ?
F8 C31 F9 100.6(15) . . ?
F8 C31 F7 114.0(15) . . ?
F8 C31 C32 114.9(13) . . ?
F9 C31 C32 116.5(12) . . ?
F7 C31 F9 99.3(14) . . ?
F7 C31 C32 110.4(14) . . ?
O17 C59 C60 113.0(11) . . ?
O17 C59 C58 128.2(10) . . ?
C58 C59 C60 118.7(12) . . ?
F2 C30 F3 106.6(19) . . ?
F2 C30 F1 108.3(15) . . ?
F2 C30 C29 114.7(13) . . ?
F3 C30 C29 112.0(10) . . ?
F1 C30 F3 104.2(14) . . ?
F1 C30 C29 110.4(15) . . ?
C34 C33 C32 123.6(10) . . ?
C34 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
C47 C48 H48 118.2 . . ?
C49 C48 C47 123.6(12) . . ?
C49 C48 H48 118.2 . . ?
C57 C58 C59 120.9(10) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
F29 C50 F28 109.1(16) . . ?
F29 C50 F30 106.5(19) . . ?
F29 C50 C49 110.7(14) . . ?
F28 C50 C49 112.3(16) . . ?
F30 C50 F28 106.8(17) . . ?
F30 C50 C49 111.2(15) . . ?
O14 C49 C48 127.4(11) . . ?
O14 C49 C50 113.3(14) . . ?
C48 C49 C50 119.3(14) . . ?
F4 C26 F6 99.0(13) . . ?
F4 C26 C27 118.5(11) . . ?
F6 C26 C27 110.5(12) . . ?
F5 C26 F4 111.2(13) . . ?
F5 C26 F6 101.1(15) . . ?
F5 C26 C27 113.9(13) . . ?
N2 C20 C21 103.2(8) . . ?
N2 C20 C24 109.6(13) . . ?
N2 C20 C25 104.2(14) . . ?
C21 C20 C24 120.4(14) . . ?
C21 C20 C25 111.8(14) . . ?
C25 C20 C24 106.5(7) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
N5 C14 C13 103.2(8) . . ?
N5 C14 C16 113.7(9) . . ?
N5 C14 C15 108.0(11) . . ?
C13 C14 C15 106.8(11) . . ?
C16 C14 C13 128.6(11) . . ?
C16 C14 C15 94.9(12) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F17 C40 C39 108.7(13) . . ?
F17 C40 F16 107.8(15) . . ?
F16 C40 C39 108.7(14) . . ?
F18 C40 C39 107.5(15) . . ?
F18 C40 F17 93.5(14) . . ?
F18 C40 F16 128.6(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O3 N4 C12 -68.7(11) . . . . ?
Tb1 O3 N4 C13 108.5(8) . . . . ?
Tb1 O2 N3 C19 64.9(13) . . . . ?
Tb1 O2 N3 C21 -113.1(10) . . . . ?
Tb1 O15 C52 C53 -6.6(16) . . . . ?
Tb1 O15 C52 C51 172.7(7) . . . . ?
Tb1 O18 C57 C56 -170.3(9) . . . . ?
Tb1 O18 C57 C58 10.7(19) . . . . ?
Tb1 O13 C47 C46 165.3(7) . . . . ?
Tb1 O13 C47 C48 -13.6(15) . . . . ?
Tb1 O16 C54 C53 3.0(17) . . . . ?
Tb1 O16 C54 C55 -179.4(8) . . . . ?
Tb1 O17 C59 C60 169.0(15) . . . . ?
Tb1 O17 C59 C58 -7(3) . . . . ?
Tb1 O14 C49 C48 18(2) . . . . ?
Tb1 O14 C49 C50 -163.7(10) . . . . ?
Cu3 O12 C44 C43 0.1(14) . . . . ?
Cu3 O12 C44 C45 179.7(7) . . . . ?
Cu3 O11 C42 C43 -12.5(14) . . . 3 ?
Cu3 O11 C42 C41 167.2(7) . . . . ?
Cu3 O4 N5 C12 126.3(9) . . . . ?
Cu3 O4 N5 C14 -68.3(15) . . . . ?
Cu2 O9 C37 C36 -179.9(6) . . . . ?
Cu2 O9 C37 C38 2.1(19) . . . . ?
Cu2 O10 C39 C38 2(3) . . . . ?
Cu2 O10 C39 C40 -173.8(11) . . . . ?
Cu2 O1 N2 C19 122.6(13) . . . . ?
Cu2 O1 N2 C20 -61(2) . . . . ?
Cu1 O6 C27 C28 7.9(18) . . . . ?
Cu1 O6 C27 C26 -172.3(9) . . . . ?
Cu1 O8 C34 C35 -169.3(7) . . . . ?
Cu1 O8 C34 C33 15.9(14) . . . . ?
Cu1 O7 C32 C31 178.9(8) . . . . ?
Cu1 O7 C32 C33 -5.3(16) . . . . ?
Cu1 O5 C29 C28 1.0(19) . . . . ?
Cu1 O5 C29 C30 -179.1(9) . . . . ?
Cu1 N1 C1 C2 -173.1(9) . . . . ?
Cu1 N1 C5 C4 175.1(7) . . . . ?
F14 C36 C37 O9 63.9(13) . . . . ?
F14 C36 C37 C38 -117.9(14) . . . . ?
F15 C36 C37 O9 179.9(9) . . . . ?
F15 C36 C37 C38 -1.8(17) . . . . ?
F13 C36 C37 O9 -58.8(15) . . . . ?
F13 C36 C37 C38 119.4(15) . . . . ?
F39 C56 C57 O18 -56(2) . . . . ?
F39 C56 C57 C58 122.9(18) . . . . ?
F40 C60 C59 O17 -177(2) . . . . ?
F40 C60 C59 C58 0(4) . . . . ?
F41 C60 C59 O17 -46(3) . . . . ?
F41 C60 C59 C58 131(2) . . . . ?
F38 C56 C57 O18 169.1(15) . . . . ?
F38 C56 C57 C58 -12(2) . . . . ?
F42 C60 C59 O17 70(2) . . . . ?
F42 C60 C59 C58 -113.8(19) . . . . ?
F37 C56 C57 O18 53(2) . . . . ?
F37 C56 C57 C58 -128.4(18) . . . . ?
F29 C50 C49 O14 56(2) . . . . ?
F29 C50 C49 C48 -126.1(18) . . . . ?
F28 C50 C49 O14 177.8(16) . . . . ?
F28 C50 C49 C48 -4(2) . . . . ?
F30 C50 C49 O14 -62.5(19) . . . . ?
F30 C50 C49 C48 115.7(19) . . . . ?
O9 C37 C38 C39 -2(3) . . . . ?
O10 C39 C38 C37 0(3) . . . . ?
O10 C39 C40 F17 -56(2) . . . . ?
O10 C39 C40 F16 62(2) . . . . ?
O10 C39 C40 F18 -155.6(19) . . . . ?
O3 N4 C12 N5 178.5(7) . . . . ?
O3 N4 C12 C10 4.4(13) . . . . ?
O3 N4 C13 C18 39.2(15) . . . . ?
O3 N4 C13 C14 166.8(8) . . . . ?
O3 N4 C13 C17 -82.7(12) . . . . ?
O2 N3 C19 N2 -179.3(9) . . . . ?
O2 N3 C19 C8 -0.5(17) . . . . ?
O2 N3 C21 C22 70.4(13) . . . . ?
O2 N3 C21 C20 179.8(10) . . . . ?
O2 N3 C21 C23 -45.5(15) . . . . ?
O12 C44 C43 C42 -3.0(16) . . . 3 ?
O12 C44 C45 F23 -171.4(10) . . . . ?
O12 C44 C45 F24 -46.8(15) . . . . ?
O12 C44 C45 F22 72.8(14) . . . . ?
O11 C42 C41 F21 16.2(15) . . . . ?
O11 C42 C41 F20 142.2(10) . . . . ?
O11 C42 C41 F19 -103.1(11) . . . . ?
O4 N5 C12 N4 -178.0(9) . . . . ?
O4 N5 C12 C10 -4.1(15) . . . . ?
O4 N5 C14 C13 168.3(9) . . . . ?
O4 N5 C14 C16 25.0(16) . . . . ?
O4 N5 C14 C15 -78.9(13) . . . . ?
O15 C52 C53 C54 1.5(17) . . . . ?
O15 C52 C51 F35 52.3(13) . . . . ?
O15 C52 C51 F36 -63.3(12) . . . . ?
O15 C52 C51 F34 178.5(10) . . . . ?
O18 C57 C58 C59 3(3) . . . . ?
O6 C27 C28 C29 -3(2) . . . . ?
O6 C27 C26 F4 178.7(13) . . . . ?
O6 C27 C26 F6 -68.2(15) . . . . ?
O6 C27 C26 F5 45(2) . . . . ?
O8 C34 C35 F10 144.8(14) . . . . ?
O8 C34 C35 F11 -108.6(14) . . . . ?
O8 C34 C35 F12 7.5(17) . . . . ?
O8 C34 C33 C32 -1.3(18) . . . . ?
O13 C47 C46 F27 -60.7(13) . . . . ?
O13 C47 C46 F26 59.1(13) . . . . ?
O13 C47 C46 F25 179.9(9) . . . . ?
O13 C47 C48 C49 -5.9(19) . . . . ?
O7 C32 C31 F8 48.6(19) . . . . ?
O7 C32 C31 F9 165.9(14) . . . . ?
O7 C32 C31 F7 -82.0(17) . . . . ?
O7 C32 C33 C34 -3.9(19) . . . . ?
O5 C29 C28 C27 -1(2) . . . . ?
O5 C29 C30 F2 179.4(18) . . . . ?
O5 C29 C30 F3 -59(2) . . . . ?
O5 C29 C30 F1 56.8(17) . . . . ?
O16 C54 C53 C52 0.0(17) . . . . ?
O16 C54 C55 F31 -60.2(15) . . . . ?
O16 C54 C55 F33 57.8(14) . . . . ?
O16 C54 C55 F32 178.6(11) . . . . ?
O17 C59 C58 C57 -5(3) . . . . ?
O1 N2 C19 N3 176.7(11) . . . . ?
O1 N2 C19 C8 -2.1(19) . . . . ?
O1 N2 C20 C21 -175.8(12) . . . . ?
O1 N2 C20 C24 -46.3(18) . . . . ?
O1 N2 C20 C25 67.2(16) . . . . ?
N1 C1 C2 C3 -0.9(17) . . . . ?
N4 C12 C10 C11 147.7(8) . . . . ?
N4 C12 C10 C9 -28.7(12) . . . . ?
N4 C13 C14 N5 22.5(10) . . . . ?
N4 C13 C14 C16 158.0(13) . . . . ?
N4 C13 C14 C15 -91.3(11) . . . . ?
N5 C12 C10 C11 -25.2(13) . . . . ?
N5 C12 C10 C9 158.4(9) . . . . ?
N3 C21 C20 N2 -1.3(13) . . . . ?
N3 C21 C20 C24 -123.8(14) . . . . ?
N3 C21 C20 C25 110.1(13) . . . . ?
C12 N4 C13 C18 -143.4(12) . . . . ?
C12 N4 C13 C14 -15.7(10) . . . . ?
C12 N4 C13 C17 94.7(12) . . . . ?
C12 N5 C14 C13 -24.4(11) . . . . ?
C12 N5 C14 C16 -167.7(11) . . . . ?
C12 N5 C14 C15 88.4(12) . . . . ?
C12 C10 C9 C8 169.6(8) . . . . ?
C13 N4 C12 N5 1.2(10) . . . . ?
C13 N4 C12 C10 -172.9(8) . . . . ?
C18 C13 C14 N5 147.0(13) . . . . ?
C18 C13 C14 C16 -77.4(18) . . . . ?
C18 C13 C14 C15 33.3(17) . . . . ?
C60 C59 C58 C57 178.7(19) . . . . ?
C11 C10 C9 C8 -6.8(12) . . . . ?
C36 C37 C38 C39 -179.9(15) . . . . ?
C10 C11 C6 C3 176.8(7) . . . . ?
C10 C11 C6 C7 0.6(12) . . . . ?
C10 C9 C8 C7 6.3(13) . . . . ?
C10 C9 C8 C19 -171.5(8) . . . . ?
C22 C21 C20 N2 108.9(12) . . . . ?
C22 C21 C20 C24 -13.6(17) . . . . ?
C22 C21 C20 C25 -139.7(13) . . . . ?
C56 C57 C58 C59 -175.7(16) . . . . ?
C3 C4 C5 N1 -2.8(15) . . . . ?
C4 C3 C6 C11 -28.3(12) . . . . ?
C4 C3 C6 C7 147.8(9) . . . . ?
C4 C3 C2 C1 -1.3(14) . . . . ?
C9 C8 C7 C6 -2.3(13) . . . . ?
C9 C8 C19 N2 -154.0(11) . . . . ?
C9 C8 C19 N3 27.4(15) . . . . ?
C1 N1 C5 C4 0.6(14) . . . . ?
C8 C7 C6 C11 -1.2(13) . . . . ?
C8 C7 C6 C3 -177.3(8) . . . . ?
C43 C44 C45 F23 8.2(15) . . . . ?
C43 C44 C45 F24 132.8(12) . . . . ?
C43 C44 C45 F22 -107.6(14) . . . . ?
C43 C42 C41 F21 -164.0(10) 3 . . . ?
C43 C42 C41 F20 -38.0(14) 3 . . . ?
C43 C42 C41 F19 76.6(13) 3 . . . ?
C7 C8 C19 N2 28.2(16) . . . . ?
C7 C8 C19 N3 -150.4(10) . . . . ?
C5 N1 C1 C2 1.3(16) . . . . ?
C19 N2 C20 C21 0.8(15) . . . . ?
C19 N2 C20 C24 130.2(13) . . . . ?
C19 N2 C20 C25 -116.2(12) . . . . ?
C19 N3 C21 C22 -107.8(12) . . . . ?
C19 N3 C21 C20 1.6(13) . . . . ?
C19 N3 C21 C23 136.3(12) . . . . ?
C19 C8 C7 C6 175.4(8) . . . . ?
C53 C52 C51 F35 -128.4(11) . . . . ?
C53 C52 C51 F36 116.0(11) . . . . ?
C53 C52 C51 F34 -2.2(15) . . . . ?
C53 C54 C55 F31 117.4(13) . . . . ?
C53 C54 C55 F33 -124.6(13) . . . . ?
C53 C54 C55 F32 -3.8(17) . . . . ?
C6 C11 C10 C12 -172.9(8) . . . . ?
C6 C11 C10 C9 3.4(12) . . . . ?
C6 C3 C4 C5 -177.3(8) . . . . ?
C6 C3 C2 C1 179.1(9) . . . . ?
C21 N3 C19 N2 -1.2(13) . . . . ?
C21 N3 C19 C8 177.6(10) . . . . ?
C55 C54 C53 C52 -177.3(10) . . . . ?
C38 C39 C40 F17 128.1(19) . . . . ?
C38 C39 C40 F16 -115(2) . . . . ?
C38 C39 C40 F18 28(3) . . . . ?
C51 C52 C53 C54 -177.7(10) . . . . ?
C47 C48 C49 O14 4(2) . . . . ?
C47 C48 C49 C50 -174.4(13) . . . . ?
C35 C34 C33 C32 -176.0(10) . . . . ?
C2 C3 C4 C5 3.1(14) . . . . ?
C2 C3 C6 C11 151.3(9) . . . . ?
C2 C3 C6 C7 -32.5(13) . . . . ?
C28 C29 C30 F2 -1(2) . . . . ?
C28 C29 C30 F3 121.0(16) . . . . ?
C28 C29 C30 F1 -123.4(15) . . . . ?
C28 C27 C26 F4 -1(2) . . . . ?
C28 C27 C26 F6 111.7(13) . . . . ?
C28 C27 C26 F5 -135.3(17) . . . . ?
C46 C47 C48 C49 175.3(12) . . . . ?
C45 C44 C43 C42 177.4(9) . . . 3 ?
C31 C32 C33 C34 171.7(11) . . . . ?
C30 C29 C28 C27 178.7(12) . . . . ?
C33 C34 C35 F10 -39.7(18) . . . . ?
C33 C34 C35 F11 66.9(15) . . . . ?
C33 C34 C35 F12 -177.1(13) . . . . ?
C33 C32 C31 F8 -127.6(16) . . . . ?
C33 C32 C31 F9 -10(2) . . . . ?
C33 C32 C31 F7 101.8(16) . . . . ?
C48 C47 C46 F27 118.3(13) . . . . ?
C48 C47 C46 F26 -121.9(12) . . . . ?
C48 C47 C46 F25 -1.1(16) . . . . ?
C26 C27 C28 C29 176.7(12) . . . . ?
C20 N2 C19 N3 0.2(14) . . . . ?
C20 N2 C19 C8 -178.6(11) . . . . ?
C23 C21 C20 N2 -128.8(13) . . . . ?
C23 C21 C20 C24 108.7(17) . . . . ?
C23 C21 C20 C25 -17.4(18) . . . . ?
C14 N5 C12 N4 14.9(11) . . . . ?
C14 N5 C12 C10 -171.3(9) . . . . ?
C17 C13 C14 N5 -87.3(12) . . . . ?
C17 C13 C14 C16 48.3(17) . . . . ?
C17 C13 C14 C15 159.0(13) . . . . ?
C40 C39 C38 C37 175.5(16) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
