# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1906895'
loop_
_audit_author_name
_audit_author_address
'Juan Sun'
;Nankai University
China
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_audit_creation_date             2018-07-17
_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         'C58 H32 Cu2 F42 Gd N4 O17'
_chemical_formula_sum            'C58 H32 Cu2 F42 Gd N4 O17'
_chemical_formula_weight         2139.23
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.208(2)
_cell_length_b                   16.603(3)
_cell_length_c                   20.871(4)
_cell_angle_alpha                74.45(3)
_cell_angle_beta                 85.57(3)
_cell_angle_gamma                87.15(3)
_cell_volume                     4061.5(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4646
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8704
_cell_measurement_theta_min      1.2737
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple-green
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_av_unetI/netI     0.1739
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38949
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.274
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                7731
_reflns_number_total             14255
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (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         1.498
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         14255
_refine_ls_number_restraints     1231
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      1.371
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1212P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2857
_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, All O(H,H) groups
2. Restrained distances
 F34-O14
 2.8 with sigma of 0.01
 C32A-C31A
 1.53 with sigma of 0.01
3. Rigid bond restraints
 F9A, C38
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 O8, C37A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C38
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C35
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C47
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 O10, C32A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 F25, F27B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C37B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
F27A \\sim C48: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C44 \\sim C29 \\sim C18 \\sim C57 \\sim C50 \\sim C23 \\sim C9 \\sim C10 \\sim
C14 \\sim C8 \\sim C52 \\sim C13 \\sim C12 \\sim C7 \\sim C17 \\sim C27 \\sim
C19 \\sim C26 \\sim C11 \\sim C16 \\sim C4 \\sim C25 \\sim C6 \\sim C15 \\sim
C40 \\sim C22 \\sim C45 \\sim C1 \\sim C5 \\sim C28 \\sim C20 \\sim C55 \\sim
C42 \\sim C3 \\sim C41 \\sim C24 \\sim C33 \\sim C2 \\sim C58 \\sim C53 \\sim
C51 \\sim C46 \\sim C56 \\sim C54 \\sim C21 \\sim C47 \\sim C39 \\sim C30A
\\sim C35 \\sim C43 \\sim C31A \\sim C37A \\sim C36A \\sim C38 \\sim C32A \\sim
C49 \\sim C30B \\sim C31B \\sim C32B \\sim C37B \\sim C36B \\sim C48 \\sim C34:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F35A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(F35B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C38) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C38) \\sim Ueq, Uanis(F36) \\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.001
Uanis(F34) \\sim Ueq, Uanis(F36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C36A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F36) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(F9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(F42) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(F40) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C32A) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(O10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(F9A) \\sim Ueq, Uanis(F27B) \\sim Ueq, Uanis(C32B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C49) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(F9A)=1-FVAR(1)
 Sof(F9)=FVAR(1)
 Fixed Sof: C30A(0.5) C31A(0.5) H31A(0.5) F35B(0.5) F35A(0.5) C37A(0.5)
 C36A(0.5) H36A(0.5) C32A(0.5) C30B(0.5) C31B(0.5) H31B(0.5) C32B(0.5)
 C37B(0.5) C36B(0.5) H36B(0.5) F27A(0.5) F27B(0.5)
6.a Rotating group:
 O11(H11A,H11B)
6.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C23(H23), C9(H9), C13(H13), C17(H17), C26(H26), C11(H11), C16(H16),
 C15(H15), C22(H22), C20(H20), C41(H41), C51(H51), C46(H46), C56(H56), C21(H21),
  C31A(H31A), C36A(H36A), C31B(H31B), C36B(H36B)
6.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.24740(5) 0.48642(4) 0.27489(3) 0.0443(2) Uani 1 1 d . . . . .
Cu2 Cu -0.05695(12) -0.05055(9) 0.23204(7) 0.0441(4) Uani 1 1 d . . . . .
Cu3 Cu 0.5000 0.5000 0.0000 0.0418(5) Uani 1 2 d S T P . .
Cu1 Cu 0.5000 0.0000 0.5000 0.0427(5) Uani 1 2 d S T P . .
F23 F 0.0611(10) 0.1699(7) 0.4025(6) 0.124(4) Uani 1 1 d . . . . .
F24 F 0.1724(9) 0.2191(6) 0.4486(5) 0.097(3) Uani 1 1 d . . . . .
F20 F -0.0113(10) 0.3749(9) 0.1441(7) 0.152(6) Uani 1 1 d . . . . .
F19 F 0.1422(10) 0.3392(10) 0.1133(7) 0.148(6) Uani 1 1 d . . . . .
F22 F 0.0145(13) 0.2728(9) 0.4396(7) 0.173(7) Uani 1 1 d . . . . .
F21 F 0.0372(14) 0.2509(8) 0.1746(7) 0.169(7) Uani 1 1 d . . . . .
F30 F 0.0818(11) 0.0495(8) 0.0215(6) 0.124(4) Uani 1 1 d . U . . .
F29 F 0.1487(9) 0.1337(8) 0.0620(5) 0.116(4) Uani 1 1 d . . . . .
F28 F 0.0121(11) 0.1688(11) 0.0032(6) 0.188(8) Uani 1 1 d . . . . .
F5 F 0.6283(7) -0.0519(7) 0.2708(5) 0.100(3) Uani 1 1 d . . . . .
F31 F -0.2686(9) -0.1954(6) 0.4159(5) 0.094(3) Uani 1 1 d . . . . .
F32 F -0.1256(8) -0.2725(7) 0.4106(6) 0.110(4) Uani 1 1 d . . . . .
F3 F 0.8935(8) 0.0404(9) 0.3843(6) 0.130(5) Uani 1 1 d . . . . .
F2 F 0.8486(7) 0.0925(7) 0.4619(6) 0.107(4) Uani 1 1 d . . . . .
F41 F 0.8596(9) 0.4278(8) -0.0964(5) 0.124(4) Uani 1 1 d . . . . .
F18 F -0.1518(8) 0.4414(7) 0.3246(6) 0.108(4) Uani 1 1 d . . . . .
F38 F 0.6358(11) 0.5322(8) 0.1889(6) 0.137(5) Uani 1 1 d . . . . .
F39 F 0.6350(11) 0.4019(8) 0.2129(5) 0.126(4) Uani 1 1 d . . . . .
F33 F -0.2768(10) -0.3053(7) 0.3803(5) 0.119(4) Uani 1 1 d . . . . .
F37 F 0.7821(9) 0.4632(10) 0.1853(5) 0.142(5) Uani 1 1 d . . . . .
F1 F 0.8818(8) -0.0357(8) 0.4820(8) 0.173(7) Uani 1 1 d . . . . .
F4 F 0.4895(10) 0.0250(9) 0.2729(5) 0.136(5) Uani 1 1 d . . . . .
F14 F 0.0769(14) 0.6018(13) 0.4908(10) 0.203(7) Uani 1 1 d . . . . .
F15 F 0.2368(12) 0.5718(12) 0.4869(8) 0.185(7) Uani 1 1 d . . . . .
F40 F 0.9383(16) 0.4290(12) -0.0160(9) 0.200(7) Uani 1 1 d . U . . .
F16 F -0.1695(15) 0.5685(8) 0.2743(9) 0.187(8) Uani 1 1 d . . . . .
F6 F 0.4775(13) -0.0987(9) 0.3202(6) 0.158(6) Uani 1 1 d . . . . .
F17 F -0.1792(12) 0.5324(10) 0.3768(8) 0.167(6) Uani 1 1 d . . . . .
F13 F 0.1740(19) 0.6850(11) 0.4294(9) 0.221(10) Uani 1 1 d . . . . .
F42 F 0.8662(15) 0.3348(11) -0.0110(9) 0.196(7) Uani 1 1 d . U . . .
O15 O -0.1262(7) -0.1271(5) 0.3096(4) 0.053(2) Uani 1 1 d . . . . .
O16 O 0.5658(7) 0.4895(5) 0.0867(4) 0.050(2) Uani 1 1 d . . . . .
O4 O 0.4962(7) -0.0288(5) 0.4159(4) 0.050(2) Uani 1 1 d . . . . .
O13 O 0.0199(7) 0.0162(6) 0.1518(4) 0.052(2) Uani 1 1 d . . . . .
O3 O 0.6585(6) 0.0090(5) 0.4907(4) 0.049(2) Uani 1 1 d . . . . .
O2 O 0.4087(7) 0.4043(5) 0.3017(4) 0.043(2) Uani 1 1 d . . . . .
O9 O 0.2157(7) 0.5325(5) 0.3708(4) 0.054(2) Uani 1 1 d . . . . .
O6 O 0.1930(7) 0.3571(5) 0.3493(4) 0.053(2) Uani 1 1 d . . . . .
O17 O 0.6680(7) 0.4600(5) -0.0382(4) 0.051(2) Uani 1 1 d . . . . .
O5 O 0.1808(7) 0.4075(6) 0.2099(5) 0.057(2) Uani 1 1 d . . . . .
O14 O -0.1420(8) -0.0929(6) 0.1753(4) 0.068(3) Uani 1 1 d D . . . .
O11 O 0.3628(7) 0.5114(5) 0.1718(4) 0.058(2) Uani 1 1 d . . . . .
H11A H 0.4278 0.5225 0.1783 0.088 Uiso 1 1 d GR . . . .
H11B H 0.3357 0.5527 0.1431 0.088 Uiso 1 1 d GR . . . .
O10 O 0.0549(8) 0.4936(6) 0.2963(5) 0.060(2) Uani 1 1 d . U . . .
O7 O 0.3878(8) 0.5798(5) 0.2794(5) 0.057(2) Uani 1 1 d . . . . .
O12 O -0.1666(8) 0.0571(6) 0.2324(5) 0.063(3) Uani 1 1 d . . . . .
O1 O 0.4901(9) 0.1396(6) 0.4255(5) 0.073(3) Uani 1 1 d . . . . .
O8 O 0.1859(8) 0.6229(6) 0.2206(4) 0.062(3) Uani 1 1 d . U . . .
N3 N 0.0644(8) -0.0363(6) 0.2873(5) 0.040(2) Uani 1 1 d . . . . .
N2 N 0.4427(8) 0.3425(7) 0.3488(5) 0.047(3) Uani 1 1 d . . . . .
N4 N 0.4571(8) 0.3785(6) 0.0307(5) 0.041(2) Uani 1 1 d . . . . .
N1 N 0.4831(8) 0.2182(6) 0.4079(5) 0.042(2) Uani 1 1 d . . . . .
C44 C 0.0527(19) 0.1105(13) 0.0488(8) 0.083(3) Uani 1 1 d . U . . .
C29 C 0.158(3) 0.6060(18) 0.4496(12) 0.103(3) Uani 1 1 d . U . . .
C18 C 0.1224(9) 0.0338(7) 0.2703(6) 0.0385(18) Uani 1 1 d . U . . .
H18 H 0.1039 0.0768 0.2336 0.046 Uiso 1 1 calc R . . . .
C57 C 0.6649(10) 0.4709(8) 0.1008(7) 0.051(2) Uani 1 1 d . U . . .
C50 C -0.2025(13) -0.1570(11) 0.1920(7) 0.069(3) Uani 1 1 d . U . . .
C23 C 0.4225(9) 0.3434(7) 0.0933(5) 0.0413(19) Uani 1 1 d . U . . .
H23 H 0.4136 0.3783 0.1216 0.050 Uiso 1 1 calc R . . . .
C9 C 0.3219(9) 0.1545(7) 0.3285(6) 0.0425(17) Uani 1 1 d . U . . .
H9 H 0.3097 0.1297 0.3739 0.051 Uiso 1 1 calc R . . . .
C10 C 0.2777(9) 0.1206(7) 0.2824(6) 0.0386(16) Uani 1 1 d . U . . .
C14 C 0.2096(10) 0.0432(7) 0.3066(6) 0.0417(19) Uani 1 1 d . U . . .
C8 C 0.3863(10) 0.2279(7) 0.3057(6) 0.0405(17) Uani 1 1 d . U . . .
C52 C -0.1846(10) -0.1891(9) 0.3089(7) 0.055(3) Uani 1 1 d . U . . .
C13 C 0.4080(10) 0.2612(8) 0.2381(6) 0.0452(18) Uani 1 1 d . U . . .
H13 H 0.4515 0.3079 0.2231 0.054 Uiso 1 1 calc R . . . .
C12 C 0.3656(10) 0.2261(7) 0.1918(6) 0.0420(17) Uani 1 1 d . U . . .
C7 C 0.4352(9) 0.2622(7) 0.3531(6) 0.0401(18) Uani 1 1 d . U . . .
C17 C 0.0919(10) -0.0973(7) 0.3423(6) 0.047(2) Uani 1 1 d . U . . .
H17 H 0.0538 -0.1468 0.3543 0.057 Uiso 1 1 calc R . . . .
C27 C 0.5720(10) -0.0210(8) 0.3732(6) 0.046(2) Uani 1 1 d . U . . .
C19 C 0.3984(10) 0.2610(7) 0.1207(6) 0.0418(18) Uani 1 1 d . U . . .
C26 C 0.6791(11) 0.0014(8) 0.3786(7) 0.056(3) Uani 1 1 d . U . . .
H26 H 0.7276 0.0112 0.3409 0.068 Uiso 1 1 calc R . . . .
C11 C 0.2996(9) 0.1572(7) 0.2157(6) 0.0410(17) Uani 1 1 d . U . . .
H11 H 0.2689 0.1348 0.1851 0.049 Uiso 1 1 calc R . . . .
C16 C 0.1748(12) -0.0875(8) 0.3805(7) 0.053(2) Uani 1 1 d . U . . .
H16 H 0.1900 -0.1289 0.4189 0.064 Uiso 1 1 calc R . . . .
C4 C 0.4919(11) 0.3577(8) 0.4090(6) 0.049(2) Uani 1 1 d . U . . .
C25 C 0.7163(10) 0.0095(8) 0.4372(7) 0.054(3) Uani 1 1 d . U . . .
C6 C 0.3965(11) 0.3755(10) 0.4553(7) 0.060(3) Uani 1 1 d . U . . .
H6A H 0.3469 0.4165 0.4301 0.090 Uiso 1 1 calc GR . . . .
H6B H 0.4242 0.3964 0.4893 0.090 Uiso 1 1 calc GR . . . .
H6C H 0.3582 0.3249 0.4755 0.090 Uiso 1 1 calc GR . . . .
C15 C 0.2334(11) -0.0177(7) 0.3622(6) 0.047(2) Uani 1 1 d . U . . .
H15 H 0.2902 -0.0111 0.3874 0.056 Uiso 1 1 calc R . . . .
C40 C 0.1274(11) 0.3023(8) 0.3437(7) 0.053(2) Uani 1 1 d . U . . .
C22 C 0.4646(12) 0.3280(8) -0.0094(7) 0.055(3) Uani 1 1 d . U . . .
H22 H 0.4856 0.3511 -0.0541 0.065 Uiso 1 1 calc R . . . .
C45 C -0.0183(12) 0.0821(9) 0.1124(6) 0.057(2) Uani 1 1 d . U . . .
C1 C 0.5506(10) 0.2750(8) 0.4354(6) 0.049(2) Uani 1 1 d . U . . .
C5 C 0.5636(11) 0.4342(8) 0.3865(8) 0.064(3) Uani 1 1 d . U . . .
H5A H 0.6228 0.4239 0.3564 0.096 Uiso 1 1 calc GR . . . .
H5B H 0.5930 0.4450 0.4246 0.096 Uiso 1 1 calc GR . . . .
H5C H 0.5201 0.4818 0.3643 0.096 Uiso 1 1 calc GR . . . .
C28 C 0.5457(13) -0.0383(13) 0.3087(9) 0.070(3) Uani 1 1 d . U . . .
C20 C 0.4084(12) 0.2099(8) 0.0763(7) 0.052(2) Uani 1 1 d . U . . .
H20 H 0.3914 0.1536 0.0911 0.062 Uiso 1 1 calc R . . . .
C55 C 0.7444(13) 0.4425(8) -0.0028(6) 0.054(3) Uani 1 1 d . U . . .
C42 C 0.1169(12) 0.3475(10) 0.2233(8) 0.056(2) Uani 1 1 d . U . . .
C3 C 0.5535(13) 0.2393(8) 0.5110(6) 0.061(3) Uani 1 1 d . U . . .
H3A H 0.4797 0.2328 0.5308 0.091 Uiso 1 1 calc GR . . . .
H3B H 0.5908 0.2769 0.5291 0.091 Uiso 1 1 calc GR . . . .
H3C H 0.5916 0.1859 0.5205 0.091 Uiso 1 1 calc GR . . . .
C41 C 0.0837(12) 0.2954(9) 0.2857(8) 0.061(2) Uani 1 1 d . U . . .
H41 H 0.0315 0.2554 0.2885 0.074 Uiso 1 1 calc R . . . .
C24 C 0.8400(13) 0.0259(12) 0.4408(8) 0.068(3) Uani 1 1 d . U . . .
C33 C -0.1306(17) 0.5174(13) 0.3238(13) 0.084(3) Uani 1 1 d . U . . .
C2 C 0.6666(12) 0.2682(9) 0.4033(8) 0.065(3) Uani 1 1 d . U . . .
H2A H 0.6879 0.2103 0.4096 0.098 Uiso 1 1 calc GR . . . .
H2B H 0.7172 0.2945 0.4238 0.098 Uiso 1 1 calc GR . . . .
H2C H 0.6675 0.2955 0.3565 0.098 Uiso 1 1 calc GR . . . .
C58 C 0.6817(13) 0.4678(12) 0.1733(8) 0.064(3) Uani 1 1 d . U . . .
C53 C -0.2177(12) -0.2408(10) 0.3793(7) 0.061(3) Uani 1 1 d . U . . .
C51 C -0.2222(11) -0.2085(9) 0.2552(7) 0.058(3) Uani 1 1 d . U . . .
H51 H -0.2615 -0.2568 0.2613 0.070 Uiso 1 1 calc R . . . .
C46 C -0.1093(13) 0.1294(10) 0.1193(7) 0.072(3) Uani 1 1 d . U . . .
H46 H -0.1303 0.1725 0.0834 0.086 Uiso 1 1 calc R . . . .
C56 C 0.7493(11) 0.4466(8) 0.0624(6) 0.054(2) Uani 1 1 d . U . . .
H56 H 0.8159 0.4314 0.0818 0.064 Uiso 1 1 calc R . . . .
C54 C 0.8424(15) 0.4056(15) -0.0346(9) 0.082(3) Uani 1 1 d . U . . .
C21 C 0.4439(14) 0.2447(10) 0.0103(7) 0.063(2) Uani 1 1 d . U . . .
H21 H 0.4534 0.2121 -0.0198 0.076 Uiso 1 1 calc R . . . .
C47 C -0.1722(15) 0.1144(11) 0.1796(9) 0.079(3) Uani 1 1 d . U . . .
C39 C 0.0913(15) 0.2421(12) 0.4112(10) 0.073(3) Uani 1 1 d . U . . .
C30A C 0.1318(17) 0.5605(13) 0.3977(11) 0.041(3) Uani 0.5 1 d . U . A -1
C35 C 0.3867(13) 0.6542(10) 0.2791(9) 0.073(3) Uani 1 1 d . U . . .
C43 C 0.0680(14) 0.3326(11) 0.1624(9) 0.067(3) Uani 1 1 d . U . . .
C31A C 0.025(2) 0.5581(14) 0.3915(11) 0.054(3) Uani 0.5 1 d D U . A -1
H31A H -0.0272 0.5785 0.4183 0.065 Uiso 0.5 1 calc R . . A -1
F34 F -0.2515(16) -0.1299(12) 0.0768(8) 0.201(7) Uani 1 1 d D U . . .
F35B F -0.369(2) -0.1630(15) 0.1423(12) 0.122(8) Uani 0.5 1 d . U . B -1
F35A F -0.174(3) -0.2267(19) 0.1077(15) 0.150(9) Uani 0.5 1 d . U . B 1
F36 F -0.2941(18) -0.2517(13) 0.1494(10) 0.215(8) Uani 1 1 d . U . B 1
C37A C 0.219(2) 0.6974(16) 0.2243(12) 0.054(3) Uani 0.5 1 d . U . A -1
C36A C 0.304(2) 0.7187(17) 0.2468(14) 0.063(3) Uani 0.5 1 d . U . A -1
H36A H 0.3147 0.7748 0.2431 0.076 Uiso 0.5 1 calc R . . A -1
C38 C 0.126(3) 0.768(3) 0.196(2) 0.122(4) Uani 1 1 d . U . . .
F9 F 0.162(2) 0.7789(17) 0.1304(15) 0.150(11) Uani 0.63(3) 1 d . U . A 1
F9A F 0.168(3) 0.844(2) 0.187(2) 0.123(14) Uani 0.37(3) 1 d . U . A 2
C32A C -0.0045(19) 0.5195(14) 0.3375(11) 0.045(3) Uani 0.5 1 d D U . A -1
F7 F 0.068(2) 0.7882(15) 0.2308(10) 0.261(15) Uani 1 1 d . . . . .
F8 F 0.057(3) 0.7525(11) 0.1506(14) 0.279(13) Uani 1 1 d . . . . .
C49 C -0.253(3) -0.1758(19) 0.1282(15) 0.111(4) Uani 1 1 d . U . . .
C30B C 0.075(4) 0.654(3) 0.215(3) 0.138(3) Uani 0.5 1 d . U . A 1
C31B C -0.016(3) 0.621(3) 0.2484(19) 0.101(3) Uani 0.5 1 d . U . A 1
H31B H -0.0807 0.6517 0.2376 0.122 Uiso 0.5 1 calc R . . A 1
C32B C -0.025(4) 0.543(3) 0.300(2) 0.085(3) Uani 0.5 1 d . U . A 1
C37B C 0.224(4) 0.603(3) 0.3791(19) 0.093(3) Uani 0.5 1 d . U . A 1
C36B C 0.303(3) 0.664(2) 0.342(2) 0.099(3) Uani 0.5 1 d . U . A 1
H36B H 0.3053 0.7139 0.3544 0.118 Uiso 0.5 1 calc R . . A 1
F25 F -0.3239(19) 0.1686(11) 0.2359(11) 0.238(11) Uani 1 1 d . U . . .
F26 F -0.2695(19) 0.2423(11) 0.1392(9) 0.245(12) Uani 1 1 d . . . . .
C48 C -0.273(2) 0.178(2) 0.180(2) 0.133(4) Uani 1 1 d . U . . .
F27A F -0.364(2) 0.147(2) 0.1583(18) 0.142(9) Uani 0.5 1 d . U . C 1
F27B F -0.230(4) 0.228(3) 0.214(3) 0.219(15) Uani 0.5 1 d . U . C 2
F10 F 0.5774(11) 0.6523(9) 0.2816(8) 0.156(6) Uani 1 1 d . . . . .
F12 F 0.5008(16) 0.7656(10) 0.2747(13) 0.257(11) Uani 1 1 d . . . . .
C34 C 0.485(3) 0.694(2) 0.289(2) 0.166(3) Uani 1 1 d . U . . .
F11 F 0.4779(17) 0.664(2) 0.3661(13) 0.308(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O2 2.354(8) . ?
Gd1 O9 2.326(9) . ?
Gd1 O6 2.378(8) . ?
Gd1 O5 2.334(9) . ?
Gd1 O11 2.429(9) . ?
Gd1 O10 2.361(10) . ?
Gd1 O7 2.391(9) . ?
Gd1 O8 2.359(9) . ?
Cu2 O15 1.935(8) . ?
Cu2 O13 1.943(8) . ?
Cu2 O14 1.920(8) . ?
Cu2 O12 2.180(9) . ?
Cu2 N3 2.007(9) . ?
Cu3 O16 1.998(8) 2_665 ?
Cu3 O16 1.998(8) . ?
Cu3 O17 2.276(9) 2_665 ?
Cu3 O17 2.276(9) . ?
Cu3 N4 2.029(9) 2_665 ?
Cu3 N4 2.029(9) . ?
Cu1 O4 1.944(9) 2_656 ?
Cu1 O4 1.943(9) . ?
Cu1 O3 1.939(8) 2_656 ?
Cu1 O3 1.939(8) . ?
Cu1 O1 2.423(9) . ?
Cu1 O1 2.423(9) 2_656 ?
F23 C39 1.333(19) . ?
F24 C39 1.29(2) . ?
F20 C43 1.192(17) . ?
F19 C43 1.30(2) . ?
F22 C39 1.23(2) . ?
F21 C43 1.38(2) . ?
F30 C44 1.31(2) . ?
F29 C44 1.32(2) . ?
F28 C44 1.27(2) . ?
F5 C28 1.283(16) . ?
F31 C53 1.315(18) . ?
F32 C53 1.356(16) . ?
F3 C24 1.273(18) . ?
F2 C24 1.306(19) . ?
F41 C54 1.246(19) . ?
F18 C33 1.296(19) . ?
F38 C58 1.290(18) . ?
F39 C58 1.307(19) . ?
F33 C53 1.315(15) . ?
F37 C58 1.265(16) . ?
F1 C24 1.262(18) . ?
F4 C28 1.31(2) . ?
F14 C29 1.25(3) . ?
F15 C29 1.30(3) . ?
F40 C54 1.37(2) . ?
F16 C33 1.26(2) . ?
F16 C32B 1.88(5) . ?
F6 C28 1.295(19) . ?
F17 C33 1.29(2) . ?
F13 C29 1.29(3) . ?
F42 C54 1.18(2) . ?
O15 C52 1.285(15) . ?
O16 C57 1.270(14) . ?
O4 C27 1.221(14) . ?
O13 C45 1.272(15) . ?
O3 C25 1.271(15) . ?
O2 N2 1.294(12) . ?
O9 C30A 1.26(2) . ?
O9 C37B 1.24(4) . ?
O6 C40 1.276(14) . ?
O17 C55 1.210(14) . ?
O5 C42 1.254(16) . ?
O14 C50 1.281(17) . ?
O11 H11A 0.8530 . ?
O11 H11B 0.8516 . ?
O10 C32A 1.23(2) . ?
O10 C32B 1.26(4) . ?
O7 C35 1.234(16) . ?
O12 C47 1.250(19) . ?
O1 N1 1.258(12) . ?
O8 C37A 1.34(3) . ?
O8 C30B 1.42(5) . ?
N3 C18 1.343(13) . ?
N3 C17 1.362(14) . ?
N2 C7 1.319(14) . ?
N2 C4 1.518(13) . ?
N4 C23 1.325(13) . ?
N4 C22 1.329(16) . ?
N1 C7 1.339(14) . ?
N1 C1 1.529(15) . ?
C44 C45 1.50(2) . ?
C29 C30A 1.54(3) . ?
C29 C37B 1.63(5) . ?
C18 H18 0.9300 . ?
C18 C14 1.392(15) . ?
C57 C58 1.528(19) . ?
C57 C56 1.368(18) . ?
C50 C51 1.377(19) . ?
C50 C49 1.62(3) . ?
C23 H23 0.9300 . ?
C23 C19 1.371(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(15) . ?
C9 C8 1.435(15) . ?
C10 C14 1.513(15) . ?
C10 C11 1.374(16) . ?
C14 C15 1.359(16) . ?
C8 C13 1.382(15) . ?
C8 C7 1.443(16) . ?
C52 C53 1.524(18) . ?
C52 C51 1.364(18) . ?
C13 H13 0.9300 . ?
C13 C12 1.397(16) . ?
C12 C19 1.471(16) . ?
C12 C11 1.389(15) . ?
C17 H17 0.9300 . ?
C17 C16 1.377(16) . ?
C27 C26 1.398(17) . ?
C27 C28 1.510(19) . ?
C19 C20 1.409(17) . ?
C26 H26 0.9300 . ?
C26 C25 1.379(18) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.343(16) . ?
C4 C6 1.524(19) . ?
C4 C1 1.504(18) . ?
C4 C5 1.526(16) . ?
C25 C24 1.559(19) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C15 H15 0.9300 . ?
C40 C41 1.396(19) . ?
C40 C39 1.54(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.363(18) . ?
C45 C46 1.35(2) . ?
C1 C3 1.533(16) . ?
C1 C2 1.531(19) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.389(18) . ?
C55 C56 1.388(17) . ?
C55 C54 1.51(2) . ?
C42 C41 1.40(2) . ?
C42 C43 1.529(19) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C41 H41 0.9300 . ?
C33 C32A 1.59(3) . ?
C33 C32B 1.39(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C51 H51 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.39(2) . ?
C56 H56 0.9300 . ?
C21 H21 0.9300 . ?
C47 C48 1.58(3) . ?
C30A C31A 1.32(3) . ?
C30A C37B 1.34(5) . ?
C35 C36A 1.49(3) . ?
C35 C36B 1.64(5) . ?
C35 C34 1.45(3) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.512(10) . ?
F34 C49 1.14(3) . ?
F35B F36 1.67(3) . ?
F35B C49 1.45(4) . ?
F35A F36 1.65(3) . ?
F35A C49 1.37(4) . ?
F36 C49 1.33(3) . ?
C37A C36A 1.28(4) . ?
C37A C38 1.62(4) . ?
C37A C30B 1.98(7) . ?
C36A H36A 0.9300 . ?
C36A C36B 1.94(5) . ?
C38 F9 1.37(4) . ?
C38 F9A 1.34(4) . ?
C38 F7 1.08(4) . ?
C38 F8 1.40(4) . ?
C38 C30B 1.96(6) . ?
F9 F8 1.37(3) . ?
F9A F7 1.63(4) . ?
C32A C32B 0.82(4) . ?
F8 C30B 1.84(5) . ?
C30B C31B 1.32(6) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.45(5) . ?
C37B C36B 1.45(6) . ?
C36B H36B 0.9300 . ?
F25 C48 1.25(4) . ?
F25 F27B 1.51(5) . ?
F26 C48 1.18(3) . ?
F26 F27B 1.62(4) . ?
C48 F27A 1.41(4) . ?
C48 F27B 1.36(5) . ?
F10 C34 1.31(3) . ?
F12 C34 1.17(3) . ?
C34 F11 1.55(5) . ?

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 O6 73.0(3) . . ?
O2 Gd1 O11 74.4(3) . . ?
O2 Gd1 O10 144.9(3) . . ?
O2 Gd1 O7 73.1(3) . . ?
O2 Gd1 O8 142.0(3) . . ?
O9 Gd1 O2 99.6(3) . . ?
O9 Gd1 O6 82.1(3) . . ?
O9 Gd1 O5 145.5(3) . . ?
O9 Gd1 O11 141.6(3) . . ?
O9 Gd1 O10 73.2(3) . . ?
O9 Gd1 O7 70.5(3) . . ?
O9 Gd1 O8 83.9(3) . . ?
O6 Gd1 O11 129.1(3) . . ?
O6 Gd1 O7 131.4(3) . . ?
O5 Gd1 O2 96.1(3) . . ?
O5 Gd1 O6 73.4(3) . . ?
O5 Gd1 O11 72.4(3) . . ?
O5 Gd1 O10 76.2(3) . . ?
O5 Gd1 O7 143.9(3) . . ?
O5 Gd1 O8 102.0(3) . . ?
O10 Gd1 O6 72.0(3) . . ?
O10 Gd1 O11 132.1(3) . . ?
O10 Gd1 O7 131.5(3) . . ?
O7 Gd1 O11 71.5(3) . . ?
O8 Gd1 O6 144.3(3) . . ?
O8 Gd1 O11 79.6(3) . . ?
O8 Gd1 O10 72.5(3) . . ?
O8 Gd1 O7 72.6(3) . . ?
O15 Cu2 O13 174.1(4) . . ?
O15 Cu2 O12 97.0(4) . . ?
O15 Cu2 N3 89.5(4) . . ?
O13 Cu2 O12 88.7(4) . . ?
O13 Cu2 N3 90.9(4) . . ?
O14 Cu2 O15 90.1(4) . . ?
O14 Cu2 O13 87.7(4) . . ?
O14 Cu2 O12 95.0(4) . . ?
O14 Cu2 N3 161.6(4) . . ?
N3 Cu2 O12 103.2(4) . . ?
O16 Cu3 O16 180.0 2_665 . ?
O16 Cu3 O17 92.9(3) 2_665 . ?
O16 Cu3 O17 87.1(3) . . ?
O16 Cu3 O17 92.9(3) . 2_665 ?
O16 Cu3 O17 87.1(3) 2_665 2_665 ?
O16 Cu3 N4 90.4(3) 2_665 2_665 ?
O16 Cu3 N4 90.4(3) . . ?
O16 Cu3 N4 89.6(3) 2_665 . ?
O16 Cu3 N4 89.6(3) . 2_665 ?
O17 Cu3 O17 180.0 2_665 . ?
N4 Cu3 O17 90.2(4) . 2_665 ?
N4 Cu3 O17 89.8(4) 2_665 2_665 ?
N4 Cu3 O17 90.2(4) 2_665 . ?
N4 Cu3 O17 89.8(4) . . ?
N4 Cu3 N4 180.0(5) 2_665 . ?
O4 Cu1 O4 180.0 . 2_656 ?
O4 Cu1 O1 80.8(3) 2_656 2_656 ?
O4 Cu1 O1 99.2(3) . 2_656 ?
O4 Cu1 O1 99.2(3) 2_656 . ?
O4 Cu1 O1 80.8(3) . . ?
O3 Cu1 O4 87.4(4) . 2_656 ?
O3 Cu1 O4 92.6(4) . . ?
O3 Cu1 O4 92.6(4) 2_656 2_656 ?
O3 Cu1 O4 87.4(4) 2_656 . ?
O3 Cu1 O3 180.0 2_656 . ?
O3 Cu1 O1 87.3(4) 2_656 2_656 ?
O3 Cu1 O1 87.3(4) . . ?
O3 Cu1 O1 92.7(4) . 2_656 ?
O3 Cu1 O1 92.7(4) 2_656 . ?
O1 Cu1 O1 180.0 . 2_656 ?
C33 F16 C32B 47.8(16) . . ?
C52 O15 Cu2 125.6(8) . . ?
C57 O16 Cu3 127.9(9) . . ?
C27 O4 Cu1 125.2(8) . . ?
C45 O13 Cu2 125.7(9) . . ?
C25 O3 Cu1 123.7(8) . . ?
N2 O2 Gd1 138.8(7) . . ?
C30A O9 Gd1 133.6(11) . . ?
C37B O9 Gd1 130(2) . . ?
C37B O9 C30A 65(2) . . ?
C40 O6 Gd1 131.7(9) . . ?
C55 O17 Cu3 121.7(9) . . ?
C42 O5 Gd1 132.5(9) . . ?
C50 O14 Cu2 127.5(9) . . ?
Gd1 O11 H11A 110.4 . . ?
Gd1 O11 H11B 109.1 . . ?
H11A O11 H11B 109.2 . . ?
C32A O10 Gd1 132.9(12) . . ?
C32A O10 C32B 39(2) . . ?
C32B O10 Gd1 143(2) . . ?
C35 O7 Gd1 133.3(10) . . ?
C47 O12 Cu2 118.6(11) . . ?
N1 O1 Cu1 158.2(8) . . ?
C37A O8 Gd1 130.2(13) . . ?
C37A O8 C30B 91(3) . . ?
C30B O8 Gd1 127.3(19) . . ?
C18 N3 Cu2 120.5(7) . . ?
C18 N3 C17 117.9(10) . . ?
C17 N3 Cu2 121.6(7) . . ?
O2 N2 C7 126.6(10) . . ?
O2 N2 C4 120.8(10) . . ?
C7 N2 C4 112.5(10) . . ?
C23 N4 Cu3 121.6(8) . . ?
C23 N4 C22 115.3(10) . . ?
C22 N4 Cu3 123.0(8) . . ?
O1 N1 C7 123.7(10) . . ?
O1 N1 C1 124.1(9) . . ?
C7 N1 C1 110.6(9) . . ?
F30 C44 F29 102.1(18) . . ?
F30 C44 C45 112.9(16) . . ?
F29 C44 C45 109.8(14) . . ?
F28 C44 F30 106.1(16) . . ?
F28 C44 F29 108.9(17) . . ?
F28 C44 C45 116.1(18) . . ?
F14 C29 F15 103(2) . . ?
F14 C29 F13 103(2) . . ?
F14 C29 C30A 109(3) . . ?
F14 C29 C37B 157(3) . . ?
F15 C29 C30A 114.9(18) . . ?
F15 C29 C37B 96(2) . . ?
F13 C29 F15 108(3) . . ?
F13 C29 C30A 118(2) . . ?
F13 C29 C37B 84(3) . . ?
C30A C29 C37B 49.9(19) . . ?
N3 C18 H18 119.4 . . ?
N3 C18 C14 121.2(10) . . ?
C14 C18 H18 119.5 . . ?
O16 C57 C58 111.8(12) . . ?
O16 C57 C56 128.3(13) . . ?
C56 C57 C58 119.5(11) . . ?
O14 C50 C51 126.7(13) . . ?
O14 C50 C49 112.1(16) . . ?
C51 C50 C49 121.2(16) . . ?
N4 C23 H23 116.6 . . ?
N4 C23 C19 126.9(12) . . ?
C19 C23 H23 116.6 . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.7(11) . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C14 119.6(10) . . ?
C11 C10 C9 118.9(10) . . ?
C11 C10 C14 121.5(10) . . ?
C18 C14 C10 119.2(10) . . ?
C15 C14 C18 119.6(10) . . ?
C15 C14 C10 121.2(10) . . ?
C9 C8 C7 120.1(10) . . ?
C13 C8 C9 119.1(11) . . ?
C13 C8 C7 120.6(10) . . ?
O15 C52 C53 111.6(12) . . ?
O15 C52 C51 128.2(12) . . ?
C51 C52 C53 120.1(12) . . ?
C8 C13 H13 119.4 . . ?
C8 C13 C12 121.2(11) . . ?
C12 C13 H13 119.4 . . ?
C13 C12 C19 118.3(10) . . ?
C11 C12 C13 118.1(11) . . ?
C11 C12 C19 123.6(11) . . ?
N2 C7 N1 108.4(10) . . ?
N2 C7 C8 125.6(10) . . ?
N1 C7 C8 126.0(10) . . ?
N3 C17 H17 119.2 . . ?
N3 C17 C16 121.7(11) . . ?
C16 C17 H17 119.1 . . ?
O4 C27 C26 126.6(12) . . ?
O4 C27 C28 115.6(12) . . ?
C26 C27 C28 117.8(12) . . ?
C23 C19 C12 123.4(11) . . ?
C23 C19 C20 115.6(11) . . ?
C20 C19 C12 121.0(10) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 C27 123.1(13) . . ?
C25 C26 H26 118.4 . . ?
C10 C11 C12 123.0(11) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.7(11) . . ?
C15 C16 H16 120.1 . . ?
N2 C4 C6 107.1(10) . . ?
N2 C4 C5 109.3(10) . . ?
C1 C4 N2 100.5(10) . . ?
C1 C4 C6 113.9(11) . . ?
C1 C4 C5 116.3(11) . . ?
C5 C4 C6 109.0(12) . . ?
O3 C25 C26 126.8(12) . . ?
O3 C25 C24 113.4(12) . . ?
C26 C25 C24 119.8(13) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.4 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(12) . . ?
C16 C15 H15 120.0 . . ?
O6 C40 C41 127.3(13) . . ?
O6 C40 C39 112.9(13) . . ?
C41 C40 C39 119.7(13) . . ?
N4 C22 H22 117.6 . . ?
N4 C22 C21 124.8(12) . . ?
C21 C22 H22 117.6 . . ?
O13 C45 C44 112.7(14) . . ?
O13 C45 C46 130.5(13) . . ?
C46 C45 C44 116.8(14) . . ?
N1 C1 C3 109.0(10) . . ?
N1 C1 C2 104.2(10) . . ?
C4 C1 N1 100.4(9) . . ?
C4 C1 C3 118.7(12) . . ?
C4 C1 C2 114.5(11) . . ?
C2 C1 C3 108.7(11) . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 H5C 109.4 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F5 C28 F4 106.2(16) . . ?
F5 C28 F6 110.2(16) . . ?
F5 C28 C27 116.2(13) . . ?
F4 C28 C27 110.3(13) . . ?
F6 C28 F4 102.5(15) . . ?
F6 C28 C27 110.5(15) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(12) . . ?
C21 C20 H20 120.4 . . ?
O17 C55 C56 128.8(14) . . ?
O17 C55 C54 112.9(12) . . ?
C56 C55 C54 118.1(13) . . ?
O5 C42 C41 128.7(13) . . ?
O5 C42 C43 114.1(15) . . ?
C41 C42 C43 117.2(15) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.4 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C40 C41 C42 121.2(13) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.5 . . ?
F3 C24 F2 105.9(14) . . ?
F3 C24 C25 113.0(14) . . ?
F2 C24 C25 109.6(14) . . ?
F1 C24 F3 111.1(17) . . ?
F1 C24 F2 108.4(16) . . ?
F1 C24 C25 108.8(13) . . ?
F18 C33 C32A 107.9(16) . . ?
F18 C33 C32B 116(2) . . ?
F16 C33 F18 111(2) . . ?
F16 C33 F17 107.6(18) . . ?
F16 C33 C32A 120(2) . . ?
F16 C33 C32B 90(3) . . ?
F17 C33 F18 107.6(19) . . ?
F17 C33 C32A 101.9(19) . . ?
F17 C33 C32B 123(3) . . ?
C32B C33 C32A 31.1(19) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 H2C 109.6 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
F38 C58 F39 106.9(16) . . ?
F38 C58 C57 110.9(13) . . ?
F39 C58 C57 109.7(13) . . ?
F37 C58 F38 109.0(15) . . ?
F37 C58 F39 107.5(15) . . ?
F37 C58 C57 112.7(14) . . ?
F31 C53 F32 105.5(13) . . ?
F31 C53 C52 112.4(12) . . ?
F32 C53 C52 109.0(12) . . ?
F33 C53 F31 110.1(13) . . ?
F33 C53 F32 106.3(13) . . ?
F33 C53 C52 113.1(12) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.5(13) . . ?
C52 C51 H51 119.8 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.8(14) . . ?
C47 C46 H46 119.5 . . ?
C57 C56 C55 125.9(12) . . ?
C57 C56 H56 117.0 . . ?
C55 C56 H56 117.1 . . ?
F41 C54 F40 99.9(19) . . ?
F41 C54 C55 119.1(14) . . ?
F40 C54 C55 110.9(19) . . ?
F42 C54 F41 113(2) . . ?
F42 C54 F40 90.2(16) . . ?
F42 C54 C55 117.6(19) . . ?
C22 C21 C20 118.3(13) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 121.0 . . ?
O12 C47 C46 131.4(17) . . ?
O12 C47 C48 114(2) . . ?
C46 C47 C48 114(2) . . ?
F23 C39 C40 110.2(16) . . ?
F24 C39 F23 102.5(16) . . ?
F24 C39 C40 111.6(13) . . ?
F22 C39 F23 109.5(15) . . ?
F22 C39 F24 111.6(19) . . ?
F22 C39 C40 111.1(17) . . ?
O9 C30A C29 113.8(18) . . ?
O9 C30A C31A 133.5(19) . . ?
O9 C30A C37B 57.1(18) . . ?
C31A C30A C29 113(2) . . ?
C31A C30A C37B 147(3) . . ?
C37B C30A C29 69(2) . . ?
O7 C35 C36A 124.9(18) . . ?
O7 C35 C36B 106.8(18) . . ?
O7 C35 C34 121.3(19) . . ?
C36A C35 C36B 77(2) . . ?
C34 C35 C36A 110(2) . . ?
C34 C35 C36B 103.1(19) . . ?
F20 C43 F19 110.3(18) . . ?
F20 C43 F21 106.1(16) . . ?
F20 C43 C42 115.2(15) . . ?
F19 C43 F21 102.5(15) . . ?
F19 C43 C42 110.8(14) . . ?
F21 C43 C42 111.0(15) . . ?
C30A C31A H31A 122.6 . . ?
C30A C31A C32A 115(2) . . ?
C32A C31A H31A 122.6 . . ?
C49 F35B F36 49.7(14) . . ?
C49 F35A F36 51.1(17) . . ?
F35A F36 F35B 107.5(19) . . ?
C49 F36 F35B 56.1(17) . . ?
C49 F36 F35A 53.2(17) . . ?
O8 C37A C38 109(2) . . ?
O8 C37A C30B 46.1(15) . . ?
C36A C37A O8 132(2) . . ?
C36A C37A C38 119(3) . . ?
C36A C37A C30B 165(3) . . ?
C38 C37A C30B 65(2) . . ?
C35 C36A H36A 120.0 . . ?
C35 C36A C36B 55.1(16) . . ?
C37A C36A C35 121(2) . . ?
C37A C36A H36A 119.4 . . ?
C37A C36A C36B 108(2) . . ?
C36B C36A H36A 105.1 . . ?
C37A C38 C30B 66(2) . . ?
F9 C38 C37A 95(3) . . ?
F9 C38 F8 59(2) . . ?
F9 C38 C30B 99(3) . . ?
F9A C38 F8 121(3) . . ?
F7 C38 C37A 119(3) . . ?
F7 C38 F9 146(4) . . ?
F7 C38 F9A 84(4) . . ?
F7 C38 F8 102(3) . . ?
F7 C38 C30B 97(3) . . ?
F8 C38 C37A 118(3) . . ?
F8 C38 C30B 64(3) . . ?
F8 F9 C38 61(2) . . ?
C38 F9A F7 41(2) . . ?
O10 C32A C33 110.8(15) . . ?
O10 C32A C31A 130(2) . . ?
C31A C32A C33 118.8(19) . . ?
C32B C32A O10 72(4) . . ?
C32B C32A C33 61(4) . . ?
C32B C32A C31A 128(4) . . ?
C38 F7 F9A 55(3) . . ?
C38 F8 C30B 73(3) . . ?
F9 F8 C38 59(3) . . ?
F9 F8 C30B 104(3) . . ?
F34 C49 C50 124(2) . . ?
F34 C49 F35B 94(3) . . ?
F34 C49 F35A 92(3) . . ?
F34 C49 F36 130(3) . . ?
F35B C49 C50 101(2) . . ?
F35A C49 C50 103(2) . . ?
F35A C49 F35B 145(3) . . ?
F36 C49 C50 106(2) . . ?
F36 C49 F35B 74(2) . . ?
F36 C49 F35A 76(2) . . ?
O8 C30B C37A 42.8(19) . . ?
O8 C30B C38 90(3) . . ?
O8 C30B F8 115(3) . . ?
C38 C30B C37A 48.6(19) . . ?
F8 C30B C37A 85(2) . . ?
F8 C30B C38 43.1(16) . . ?
C31B C30B O8 130(4) . . ?
C31B C30B C37A 144(5) . . ?
C31B C30B C38 129(4) . . ?
C31B C30B F8 116(4) . . ?
C30B C31B H31B 115.8 . . ?
C30B C31B C32B 127(4) . . ?
C32B C31B H31B 117.0 . . ?
O10 C32B F16 141(3) . . ?
O10 C32B C33 123(3) . . ?
O10 C32B C31B 112(4) . . ?
C33 C32B F16 41.9(17) . . ?
C33 C32B C31B 117(4) . . ?
C32A C32B F16 128(5) . . ?
C32A C32B O10 69(4) . . ?
C32A C32B C33 88(4) . . ?
C32A C32B C31B 142(5) . . ?
C31B C32B F16 76(3) . . ?
O9 C37B C29 108(4) . . ?
O9 C37B C30A 58(2) . . ?
O9 C37B C36B 125(4) . . ?
C30A C37B C29 61(3) . . ?
C30A C37B C36B 161(4) . . ?
C36B C37B C29 125(3) . . ?
C35 C36B C36A 48.4(17) . . ?
C35 C36B H36B 117.0 . . ?
C36A C36B H36B 94.6 . . ?
C37B C36B C35 126(3) . . ?
C37B C36B C36A 126(3) . . ?
C37B C36B H36B 117.1 . . ?
C48 F25 F27B 58(2) . . ?
C48 F26 F27B 56(2) . . ?
F25 C48 C47 114(3) . . ?
F25 C48 F27A 88(2) . . ?
F25 C48 F27B 71(3) . . ?
F26 C48 C47 117(3) . . ?
F26 C48 F25 123(3) . . ?
F26 C48 F27A 97(3) . . ?
F26 C48 F27B 79(3) . . ?
F27A C48 C47 108(3) . . ?
F27B C48 C47 100(3) . . ?
F25 F27B F26 86(3) . . ?
C48 F27B F25 51(2) . . ?
C48 F27B F26 45(2) . . ?
C35 C34 F11 97(2) . . ?
F10 C34 C35 115.4(18) . . ?
F10 C34 F11 95(3) . . ?
F12 C34 C35 127(4) . . ?
F12 C34 F10 110(3) . . ?
F12 C34 F11 106(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O2 N2 C7 88.2(14) . . . . ?
Gd1 O2 N2 C4 -88.3(13) . . . . ?
Gd1 O9 C30A C29 -163.4(14) . . . . ?
Gd1 O9 C30A C31A 18(4) . . . . ?
Gd1 O9 C30A C37B -122(2) . . . . ?
Gd1 O9 C37B C29 163.4(14) . . . . ?
Gd1 O9 C37B C30A 127(2) . . . . ?
Gd1 O9 C37B C36B -31(5) . . . . ?
Gd1 O6 C40 C41 14(2) . . . . ?
Gd1 O6 C40 C39 -162.9(10) . . . . ?
Gd1 O5 C42 C41 -16(2) . . . . ?
Gd1 O5 C42 C43 161.8(9) . . . . ?
Gd1 O10 C32A C33 174.0(11) . . . . ?
Gd1 O10 C32A C31A 0(4) . . . . ?
Gd1 O10 C32A C32B 126(4) . . . . ?
Gd1 O10 C32B F16 136(3) . . . . ?
Gd1 O10 C32B C33 -171.2(17) . . . . ?
Gd1 O10 C32B C32A -99(4) . . . . ?
Gd1 O10 C32B C31B 40(6) . . . . ?
Gd1 O7 C35 C36A -28(3) . . . . ?
Gd1 O7 C35 C36B 57(2) . . . . ?
Gd1 O7 C35 C34 174(2) . . . . ?
Gd1 O8 C37A C36A 15(4) . . . . ?
Gd1 O8 C37A C38 -162.4(18) . . . . ?
Gd1 O8 C37A C30B -144(3) . . . . ?
Gd1 O8 C30B C37A 146(3) . . . . ?
Gd1 O8 C30B C38 159.9(15) . . . . ?
Gd1 O8 C30B F8 -163.8(19) . . . . ?
Gd1 O8 C30B C31B 16(9) . . . . ?
Cu2 O15 C52 C53 174.8(9) . . . . ?
Cu2 O15 C52 C51 -9(2) . . . . ?
Cu2 O13 C45 C44 -169.7(10) . . . . ?
Cu2 O13 C45 C46 11(2) . . . . ?
Cu2 O14 C50 C51 2(3) . . . . ?
Cu2 O14 C50 C49 -175.5(15) . . . . ?
Cu2 O12 C47 C46 -10(3) . . . . ?
Cu2 O12 C47 C48 166.5(18) . . . . ?
Cu2 N3 C18 C14 -177.4(8) . . . . ?
Cu2 N3 C17 C16 -179.6(11) . . . . ?
Cu3 O16 C57 C58 -179.0(10) . . . . ?
Cu3 O16 C57 C56 -6(2) . . . . ?
Cu3 O17 C55 C56 -3(2) . . . . ?
Cu3 O17 C55 C54 171.5(12) . . . . ?
Cu3 N4 C23 C19 -175.3(9) . . . . ?
Cu3 N4 C22 C21 175.2(12) . . . . ?
Cu1 O4 C27 C26 7.3(19) . . . . ?
Cu1 O4 C27 C28 -173.3(10) . . . . ?
Cu1 O3 C25 C26 -2(2) . . . . ?
Cu1 O3 C25 C24 174.5(9) . . . . ?
Cu1 O1 N1 C7 -149.2(19) . . . . ?
Cu1 O1 N1 C1 46(3) . . . . ?
F30 C44 C45 O13 48(2) . . . . ?
F30 C44 C45 C46 -133.3(17) . . . . ?
F29 C44 C45 O13 -65.6(19) . . . . ?
F29 C44 C45 C46 113.6(18) . . . . ?
F28 C44 C45 O13 170.4(17) . . . . ?
F28 C44 C45 C46 -10(3) . . . . ?
F18 C33 C32A O10 57(3) . . . . ?
F18 C33 C32A C31A -129(2) . . . . ?
F18 C33 C32A C32B 111(4) . . . . ?
F18 C33 C32B F16 113(3) . . . . ?
F18 C33 C32B O10 -19(6) . . . . ?
F18 C33 C32B C32A -82(4) . . . . ?
F18 C33 C32B C31B 128(4) . . . . ?
F14 C29 C30A O9 -154(2) . . . . ?
F14 C29 C30A C31A 25(3) . . . . ?
F14 C29 C30A C37B 170(3) . . . . ?
F14 C29 C37B O9 -60(8) . . . . ?
F14 C29 C37B C30A -25(7) . . . . ?
F14 C29 C37B C36B 134(7) . . . . ?
F15 C29 C30A O9 -39(4) . . . . ?
F15 C29 C30A C31A 140(3) . . . . ?
F15 C29 C30A C37B -76(3) . . . . ?
F15 C29 C37B O9 83(3) . . . . ?
F15 C29 C37B C30A 118(3) . . . . ?
F15 C29 C37B C36B -83(4) . . . . ?
F16 C33 C32A O10 -72(2) . . . . ?
F16 C33 C32A C31A 103(3) . . . . ?
F16 C33 C32A C32B -17(4) . . . . ?
F16 C33 C32B O10 -132(4) . . . . ?
F16 C33 C32B C32A 165(4) . . . . ?
F16 C33 C32B C31B 15(4) . . . . ?
F17 C33 C32A O10 169.6(19) . . . . ?
F17 C33 C32A C31A -16(3) . . . . ?
F17 C33 C32A C32B -136(4) . . . . ?
F17 C33 C32B F16 -111(3) . . . . ?
F17 C33 C32B O10 117(4) . . . . ?
F17 C33 C32B C32A 54(5) . . . . ?
F17 C33 C32B C31B -96(4) . . . . ?
F13 C29 C30A O9 89(3) . . . . ?
F13 C29 C30A C31A -91(4) . . . . ?
F13 C29 C30A C37B 53(3) . . . . ?
F13 C29 C37B O9 -170(3) . . . . ?
F13 C29 C37B C30A -135(3) . . . . ?
F13 C29 C37B C36B 25(4) . . . . ?
O15 C52 C53 F31 55.2(16) . . . . ?
O15 C52 C53 F32 -61.4(16) . . . . ?
O15 C52 C53 F33 -179.4(13) . . . . ?
O15 C52 C51 C50 -3(2) . . . . ?
O16 C57 C58 F38 -46.5(19) . . . . ?
O16 C57 C58 F39 71.3(16) . . . . ?
O16 C57 C58 F37 -169.0(14) . . . . ?
O16 C57 C56 C55 5(2) . . . . ?
O4 C27 C26 C25 7(2) . . . . ?
O4 C27 C28 F5 -162.3(15) . . . . ?
O4 C27 C28 F4 76.8(18) . . . . ?
O4 C27 C28 F6 -36(2) . . . . ?
O13 C45 C46 C47 7(3) . . . . ?
O3 C25 C24 F3 -168.8(15) . . . . ?
O3 C25 C24 F2 -51.0(18) . . . . ?
O3 C25 C24 F1 67(2) . . . . ?
O2 N2 C7 N1 177.9(11) . . . . ?
O2 N2 C7 C8 -0.6(19) . . . . ?
O2 N2 C4 C6 78.9(13) . . . . ?
O2 N2 C4 C1 -162.0(10) . . . . ?
O2 N2 C4 C5 -39.1(16) . . . . ?
O9 C30A C31A C32A -5(4) . . . . ?
O9 C30A C37B C29 -140(2) . . . . ?
O9 C30A C37B C36B 104(11) . . . . ?
O9 C37B C36B C35 5(6) . . . . ?
O9 C37B C36B C36A 65(5) . . . . ?
O6 C40 C41 C42 6(2) . . . . ?
O6 C40 C39 F23 -155.7(13) . . . . ?
O6 C40 C39 F24 -43(2) . . . . ?
O6 C40 C39 F22 82.7(19) . . . . ?
O17 C55 C56 C57 1(2) . . . . ?
O17 C55 C54 F41 31(3) . . . . ?
O17 C55 C54 F40 145.9(16) . . . . ?
O17 C55 C54 F42 -112(2) . . . . ?
O5 C42 C41 C40 -4(2) . . . . ?
O5 C42 C43 F20 -84(2) . . . . ?
O5 C42 C43 F19 42(2) . . . . ?
O5 C42 C43 F21 155.6(15) . . . . ?
O14 C50 C51 C52 7(3) . . . . ?
O14 C50 C49 F34 -13(4) . . . . ?
O14 C50 C49 F35B -116(2) . . . . ?
O14 C50 C49 F35A 89(2) . . . . ?
O14 C50 C49 F36 167(2) . . . . ?
O10 C32A C32B F16 140(5) . . . . ?
O10 C32A C32B C33 127(2) . . . . ?
O10 C32A C32B C31B -100(8) . . . . ?
O7 C35 C36A C37A 9(4) . . . . ?
O7 C35 C36A C36B 101(2) . . . . ?
O7 C35 C36B C36A -122.9(19) . . . . ?
O7 C35 C36B C37B -14(4) . . . . ?
O7 C35 C34 F10 16(5) . . . . ?
O7 C35 C34 F12 161(3) . . . . ?
O7 C35 C34 F11 -83(2) . . . . ?
O12 C47 C48 F25 8(4) . . . . ?
O12 C47 C48 F26 164(3) . . . . ?
O12 C47 C48 F27A -88(3) . . . . ?
O12 C47 C48 F27B 82(3) . . . . ?
O1 N1 C7 N2 -179.4(11) . . . . ?
O1 N1 C7 C8 -0.9(19) . . . . ?
O1 N1 C1 C4 -168.3(12) . . . . ?
O1 N1 C1 C3 -43.0(17) . . . . ?
O1 N1 C1 C2 72.9(15) . . . . ?
O8 C37A C36A C35 -3(5) . . . . ?
O8 C37A C36A C36B -63(4) . . . . ?
O8 C37A C38 F9 -83(3) . . . . ?
O8 C37A C38 F7 99(4) . . . . ?
O8 C37A C38 F8 -25(4) . . . . ?
O8 C37A C38 C30B 15(3) . . . . ?
O8 C30B C31B C32B -1(10) . . . . ?
N3 C18 C14 C10 175.5(10) . . . . ?
N3 C18 C14 C15 -3.2(18) . . . . ?
N3 C17 C16 C15 -3(2) . . . . ?
N2 C4 C1 N1 -25.2(11) . . . . ?
N2 C4 C1 C3 -143.7(11) . . . . ?
N2 C4 C1 C2 85.7(12) . . . . ?
N4 C23 C19 C12 176.8(11) . . . . ?
N4 C23 C19 C20 -2.3(19) . . . . ?
N4 C22 C21 C20 2(2) . . . . ?
C44 C45 C46 C47 -171.7(16) . . . . ?
C29 C30A C31A C32A 176(2) . . . . ?
C29 C30A C37B O9 140(2) . . . . ?
C29 C30A C37B C36B -116(11) . . . . ?
C29 C37B C36B C35 168(3) . . . . ?
C29 C37B C36B C36A -132(3) . . . . ?
C18 N3 C17 C16 1.5(19) . . . . ?
C18 C14 C15 C16 2(2) . . . . ?
C23 N4 C22 C21 -3(2) . . . . ?
C23 C19 C20 C21 2(2) . . . . ?
C9 C10 C14 C18 146.4(11) . . . . ?
C9 C10 C14 C15 -34.9(17) . . . . ?
C9 C10 C11 C12 1.1(18) . . . . ?
C9 C8 C13 C12 1.9(18) . . . . ?
C9 C8 C7 N2 -141.2(12) . . . . ?
C9 C8 C7 N1 40.7(18) . . . . ?
C10 C9 C8 C13 -3.2(17) . . . . ?
C10 C9 C8 C7 -178.1(11) . . . . ?
C10 C14 C15 C16 -176.8(12) . . . . ?
C14 C10 C11 C12 -177.2(11) . . . . ?
C8 C9 C10 C14 -179.9(10) . . . . ?
C8 C9 C10 C11 1.8(17) . . . . ?
C8 C13 C12 C19 -175.7(11) . . . . ?
C8 C13 C12 C11 0.9(18) . . . . ?
C13 C8 C7 N2 44.0(18) . . . . ?
C13 C8 C7 N1 -134.2(13) . . . . ?
C13 C12 C19 C23 -31.3(18) . . . . ?
C13 C12 C19 C20 147.8(12) . . . . ?
C13 C12 C11 C10 -2.4(18) . . . . ?
C12 C19 C20 C21 -177.3(13) . . . . ?
C7 N2 C4 C6 -98.2(13) . . . . ?
C7 N2 C4 C1 21.0(13) . . . . ?
C7 N2 C4 C5 143.8(11) . . . . ?
C7 N1 C1 C4 25.5(13) . . . . ?
C7 N1 C1 C3 150.9(11) . . . . ?
C7 N1 C1 C2 -93.2(12) . . . . ?
C7 C8 C13 C12 176.8(11) . . . . ?
C17 N3 C18 C14 1.5(17) . . . . ?
C17 C16 C15 C14 1(2) . . . . ?
C27 C26 C25 O3 -10(2) . . . . ?
C27 C26 C25 C24 173.9(14) . . . . ?
C19 C12 C11 C10 173.9(11) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C26 C27 C28 F5 17(2) . . . . ?
C26 C27 C28 F4 -103.8(16) . . . . ?
C26 C27 C28 F6 143.6(15) . . . . ?
C26 C25 C24 F3 8(2) . . . . ?
C26 C25 C24 F2 126.0(15) . . . . ?
C26 C25 C24 F1 -115.7(18) . . . . ?
C11 C10 C14 C18 -35.3(17) . . . . ?
C11 C10 C14 C15 143.4(12) . . . . ?
C11 C12 C19 C23 152.4(12) . . . . ?
C11 C12 C19 C20 -28.6(18) . . . . ?
C4 N2 C7 N1 -5.3(14) . . . . ?
C4 N2 C7 C8 176.3(11) . . . . ?
C6 C4 C1 N1 88.9(11) . . . . ?
C6 C4 C1 C3 -29.6(15) . . . . ?
C6 C4 C1 C2 -160.2(11) . . . . ?
C22 N4 C23 C19 2.7(18) . . . . ?
C45 C46 C47 O12 -7(3) . . . . ?
C45 C46 C47 C48 177(2) . . . . ?
C1 N1 C7 N2 -13.1(14) . . . . ?
C1 N1 C7 C8 165.3(11) . . . . ?
C5 C4 C1 N1 -143.0(11) . . . . ?
C5 C4 C1 C3 98.5(15) . . . . ?
C5 C4 C1 C2 -32.1(16) . . . . ?
C28 C27 C26 C25 -172.6(14) . . . . ?
C41 C40 C39 F23 28(2) . . . . ?
C41 C40 C39 F24 140.7(16) . . . . ?
C41 C40 C39 F22 -94(2) . . . . ?
C41 C42 C43 F20 95(2) . . . . ?
C41 C42 C43 F19 -139.1(16) . . . . ?
C41 C42 C43 F21 -26(2) . . . . ?
C33 F16 C32B O10 86(5) . . . . ?
C33 F16 C32B C32A -19(5) . . . . ?
C33 F16 C32B C31B -166(4) . . . . ?
C33 C32A C32B F16 13(3) . . . . ?
C33 C32A C32B O10 -127(2) . . . . ?
C33 C32A C32B C31B 133(9) . . . . ?
C58 C57 C56 C55 176.9(14) . . . . ?
C53 C52 C51 C50 173.1(15) . . . . ?
C51 C50 C49 F34 169(3) . . . . ?
C51 C50 C49 F35B 66(3) . . . . ?
C51 C50 C49 F35A -89(3) . . . . ?
C51 C50 C49 F36 -10(3) . . . . ?
C51 C52 C53 F31 -121.4(15) . . . . ?
C51 C52 C53 F32 122.1(14) . . . . ?
C51 C52 C53 F33 4(2) . . . . ?
C46 C47 C48 F25 -175(3) . . . . ?
C46 C47 C48 F26 -19(5) . . . . ?
C46 C47 C48 F27A 89(3) . . . . ?
C46 C47 C48 F27B -102(4) . . . . ?
C56 C57 C58 F38 140.0(15) . . . . ?
C56 C57 C58 F39 -102.2(16) . . . . ?
C56 C57 C58 F37 17(2) . . . . ?
C56 C55 C54 F41 -153.5(19) . . . . ?
C56 C55 C54 F40 -39(2) . . . . ?
C56 C55 C54 F42 63(3) . . . . ?
C54 C55 C56 C57 -173.7(16) . . . . ?
C47 C48 F27B F25 -112(3) . . . . ?
C47 C48 F27B F26 116(3) . . . . ?
C39 C40 C41 C42 -178.2(14) . . . . ?
C30A O9 C37B C29 37(2) . . . . ?
C30A O9 C37B C36B -158(5) . . . . ?
C30A C29 C37B O9 -35(2) . . . . ?
C30A C29 C37B C36B 159(5) . . . . ?
C30A C31A C32A O10 -4(4) . . . . ?
C30A C31A C32A C33 -177(2) . . . . ?
C30A C31A C32A C32B -103(6) . . . . ?
C30A C37B C36B C35 -88(12) . . . . ?
C30A C37B C36B C36A -27(13) . . . . ?
C43 C42 C41 C40 177.4(13) . . . . ?
C31A C30A C37B O9 -121(5) . . . . ?
C31A C30A C37B C29 99(5) . . . . ?
C31A C30A C37B C36B -16(14) . . . . ?
C31A C32A C32B F16 -93(6) . . . . ?
C31A C32A C32B O10 128(4) . . . . ?
C31A C32A C32B C33 -105(4) . . . . ?
C31A C32A C32B C31B 28(11) . . . . ?
F35B F36 C49 C50 98(3) . . . . ?
F35B F36 C49 F34 -82(4) . . . . ?
F35B F36 C49 F35A -163(3) . . . . ?
F35A F36 C49 C50 -100(3) . . . . ?
F35A F36 C49 F34 81(4) . . . . ?
F35A F36 C49 F35B 163(3) . . . . ?
F36 F35B C49 C50 -104(2) . . . . ?
F36 F35B C49 F34 130(3) . . . . ?
F36 F35B C49 F35A 31(5) . . . . ?
F36 F35A C49 C50 104(2) . . . . ?
F36 F35A C49 F34 -131(3) . . . . ?
F36 F35A C49 F35B -31(5) . . . . ?
C37A O8 C30B C38 14(3) . . . . ?
C37A O8 C30B F8 51(4) . . . . ?
C37A O8 C30B C31B -130(7) . . . . ?
C37A C38 F9 F8 119(3) . . . . ?
C37A C38 F8 F9 -78(3) . . . . ?
C37A C38 F8 C30B 41(3) . . . . ?
C37A C30B C31B C32B -62(9) . . . . ?
C36A C35 C36B C37B 109(4) . . . . ?
C36A C35 C34 F10 -145(3) . . . . ?
C36A C35 C34 F12 1(5) . . . . ?
C36A C35 C34 F11 117(3) . . . . ?
C36A C37A C38 F9 99(3) . . . . ?
C36A C37A C38 F7 -79(5) . . . . ?
C36A C37A C38 F8 157(3) . . . . ?
C36A C37A C38 C30B -163(3) . . . . ?
C38 C37A C36A C35 174(3) . . . . ?
C38 C37A C36A C36B 115(3) . . . . ?
C38 F9 F8 C30B -60(3) . . . . ?
C38 F8 C30B O8 -60(5) . . . . ?
C38 F8 C30B C37A -28(3) . . . . ?
C38 F8 C30B C31B 120(6) . . . . ?
C38 C30B C31B C32B -132(5) . . . . ?
F9 C38 F8 C30B 119(3) . . . . ?
F9 F8 C30B O8 -9(5) . . . . ?
F9 F8 C30B C37A 23(3) . . . . ?
F9 F8 C30B C38 51(3) . . . . ?
F9 F8 C30B C31B 171(5) . . . . ?
C32A O10 C32B F16 -126(7) . . . . ?
C32A O10 C32B C33 -73(4) . . . . ?
C32A O10 C32B C31B 139(6) . . . . ?
C32A C33 C32B F16 -165(4) . . . . ?
C32A C33 C32B O10 63(4) . . . . ?
C32A C33 C32B C31B -150(6) . . . . ?
F7 C38 F9 F8 -63(8) . . . . ?
F7 C38 F8 F9 150(4) . . . . ?
F7 C38 F8 C30B -92(3) . . . . ?
F8 C38 F9A F7 100(5) . . . . ?
F8 C38 F7 F9A -121(4) . . . . ?
F8 C30B C31B C32B 178(4) . . . . ?
C49 C50 C51 C52 -176.0(18) . . . . ?
C49 F35B F36 F35A -15(2) . . . . ?
C49 F35A F36 F35B 15(2) . . . . ?
C30B O8 C37A C36A 159(4) . . . . ?
C30B O8 C37A C38 -18(3) . . . . ?
C30B C37A C36A C35 73(10) . . . . ?
C30B C37A C36A C36B 13(11) . . . . ?
C30B C37A C38 F9 -97(3) . . . . ?
C30B C37A C38 F7 84(4) . . . . ?
C30B C37A C38 F8 -40(3) . . . . ?
C30B C38 F9 F8 53(2) . . . . ?
C30B C38 F8 F9 -119(3) . . . . ?
C30B C31B C32B F16 -163(6) . . . . ?
C30B C31B C32B O10 -23(7) . . . . ?
C30B C31B C32B C33 -174(5) . . . . ?
C30B C31B C32B C32A 61(11) . . . . ?
C32B F16 C33 F18 -118(3) . . . . ?
C32B F16 C33 F17 125(3) . . . . ?
C32B F16 C33 C32A 9(2) . . . . ?
C32B O10 C32A C33 48(3) . . . . ?
C32B O10 C32A C31A -126(5) . . . . ?
C32B C33 C32A O10 -54(4) . . . . ?
C32B C33 C32A C31A 120(5) . . . . ?
C37B O9 C30A C29 -41(2) . . . . ?
C37B O9 C30A C31A 140(4) . . . . ?
C37B C29 C30A O9 36(2) . . . . ?
C37B C29 C30A C31A -145(3) . . . . ?
C37B C30A C31A C32A 90(5) . . . . ?
C36B C35 C36A C37A -92(3) . . . . ?
C36B C35 C34 F10 135(4) . . . . ?
C36B C35 C34 F12 -80(5) . . . . ?
C36B C35 C34 F11 37(3) . . . . ?
F25 C48 F27B F26 -132(3) . . . . ?
F26 C48 F27B F25 132(3) . . . . ?
C48 F25 F27B F26 32(2) . . . . ?
C48 F26 F27B F25 -36(2) . . . . ?
F27B F25 C48 C47 93(4) . . . . ?
F27B F25 C48 F26 -61(4) . . . . ?
F27B F26 C48 C47 -96(4) . . . . ?
F27B F26 C48 F25 58(4) . . . . ?
C34 C35 C36A C37A 169(3) . . . . ?
C34 C35 C36A C36B -99(2) . . . . ?
C34 C35 C36B C36A 108(3) . . . . ?
C34 C35 C36B C37B -143(4) . . . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1906898'
loop_
_audit_author_name
_audit_author_address
'Juan Sun'
;Nankai University
China
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_audit_creation_date             2018-07-17
_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         'C58 H32 Cu2 F42 Ho N4 O17'
_chemical_formula_sum            'C58 H32 Cu2 F42 Ho N4 O17'
_chemical_formula_weight         2146.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.206(2)
_cell_length_b                   16.503(3)
_cell_length_c                   20.893(4)
_cell_angle_alpha                74.64(3)
_cell_angle_beta                 85.46(3)
_cell_angle_gamma                87.11(3)
_cell_volume                     4043.6(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8937
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.9064
_cell_measurement_theta_min      1.4092
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple-green
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2094
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39268
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         1.280
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                11281
_reflns_number_total             14259
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (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         2.487
_refine_diff_density_min         -1.755
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         14259
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0867
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1570P)²+19.9667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2359
_refine_ls_wR_factor_ref         0.2569
_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, All O(H,H) groups
2. Restrained distances
 F34-O14
 2.8 with sigma of 0.01
 C32A-C31A
 1.53 with sigma of 0.01
3. Rigid bond restraints
 F9A, C38
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 O8, C37A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C38
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C35
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C47
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 O10, C32A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
F27A \\sim C48: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(F35A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(F35B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C38) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C38) \\sim Ueq, Uanis(F36) \\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.001
Uanis(F34) \\sim Ueq, Uanis(F36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C36A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F36) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(F9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(F42) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(F40) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C32A) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(O10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(F9A) \\sim Ueq, Uanis(F27B) \\sim Ueq, Uanis(C32B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C49) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(F9A)=1-FVAR(1)
 Sof(F9)=FVAR(1)
 Fixed Sof: C30A(0.5) C31A(0.5) H31A(0.5) F35B(0.5) F35A(0.5) C37A(0.5)
 C36A(0.5) H36A(0.5) C32A(0.5) C30B(0.5) C31B(0.5) H31B(0.5) C32B(0.5)
 C37B(0.5) C36B(0.5) H36B(0.5) F27A(0.5) F27B(0.5)
6.a Rotating group:
 O11(H11A,H11B)
6.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C23(H23), C9(H9), C13(H13), C17(H17), C26(H26), C11(H11), C16(H16),
 C15(H15), C22(H22), C20(H20), C41(H41), C51(H51), C46(H46), C56(H56), C21(H21),
  C31A(H31A), C36A(H36A), C31B(H31B), C36B(H36B)
6.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.24711(4) 0.48532(3) 0.27520(2) 0.0345(2) Uani 1 1 d . . . . .
Cu2 Cu -0.05766(10) -0.05147(8) 0.23210(6) 0.0357(3) Uani 1 1 d . . . . .
Cu3 Cu 0.5000 0.5000 0.0000 0.0330(4) Uani 1 2 d S T P . .
Cu1 Cu 0.5000 0.0000 0.5000 0.0345(4) Uani 1 2 d S T P . .
F23 F 0.0619(10) 0.1697(7) 0.4025(6) 0.104(4) Uani 1 1 d . . . . .
F24 F 0.1765(9) 0.2200(6) 0.4493(4) 0.083(3) Uani 1 1 d . . . . .
F20 F -0.0122(10) 0.3753(10) 0.1461(7) 0.119(5) Uani 1 1 d . . . . .
F19 F 0.1442(10) 0.3411(11) 0.1119(6) 0.128(5) Uani 1 1 d . . . . .
F22 F 0.0137(13) 0.2748(10) 0.4410(8) 0.158(7) Uani 1 1 d . . . . .
F21 F 0.0395(15) 0.2498(9) 0.1746(8) 0.152(7) Uani 1 1 d . . . . .
F30 F 0.0837(11) 0.0465(9) 0.0227(6) 0.111(4) Uani 1 1 d . U . . .
F29 F 0.1494(9) 0.1348(8) 0.0621(5) 0.101(4) Uani 1 1 d . . . . .
F28 F 0.0130(13) 0.1674(12) 0.0036(6) 0.168(8) Uani 1 1 d . . . . .
F5 F 0.6277(7) -0.0531(8) 0.2704(5) 0.087(3) Uani 1 1 d . . . . .
F31 F -0.2691(9) -0.1976(6) 0.4154(5) 0.080(3) Uani 1 1 d . . . . .
F32 F -0.1267(9) -0.2738(7) 0.4099(6) 0.099(4) Uani 1 1 d . . . . .
F3 F 0.8928(8) 0.0417(10) 0.3838(6) 0.115(5) Uani 1 1 d . . . . .
F2 F 0.8493(7) 0.0929(8) 0.4636(6) 0.094(4) Uani 1 1 d . . . . .
F41 F 0.8622(9) 0.4300(9) -0.0962(4) 0.110(4) Uani 1 1 d . . . . .
F18 F -0.1515(7) 0.4397(7) 0.3229(6) 0.085(3) Uani 1 1 d . . . . .
F38 F 0.6329(12) 0.5338(9) 0.1891(6) 0.119(5) Uani 1 1 d . . . . .
F39 F 0.6333(12) 0.4030(9) 0.2139(5) 0.113(4) Uani 1 1 d . . . . .
F33 F -0.2783(10) -0.3065(7) 0.3797(5) 0.091(4) Uani 1 1 d . . . . .
F37 F 0.7826(8) 0.4640(11) 0.1858(5) 0.119(5) Uani 1 1 d . . . . .
F1 F 0.8830(8) -0.0362(9) 0.4821(9) 0.160(8) Uani 1 1 d . . . . .
F4 F 0.4915(11) 0.0250(9) 0.2731(5) 0.128(5) Uani 1 1 d . . . . .
F14 F 0.0755(15) 0.6021(15) 0.4868(13) 0.213(10) Uani 1 1 d . . . . .
F15 F 0.2324(15) 0.5729(14) 0.4885(8) 0.163(8) Uani 1 1 d . . . . .
F40 F 0.9395(17) 0.4263(13) -0.0126(10) 0.177(7) Uani 1 1 d . U . . .
F16 F -0.1785(18) 0.5649(9) 0.2787(10) 0.183(9) Uani 1 1 d . . . . .
F6 F 0.4799(14) -0.0988(11) 0.3205(7) 0.166(8) Uani 1 1 d . . . . .
F17 F -0.1745(16) 0.5303(13) 0.3782(9) 0.166(7) Uani 1 1 d . . . . .
F13 F 0.175(2) 0.6885(13) 0.4282(9) 0.186(11) Uani 1 1 d . . . . .
F42 F 0.8584(16) 0.3310(11) -0.0135(10) 0.171(7) Uani 1 1 d . U . . .
O15 O -0.1262(6) -0.1279(5) 0.3088(4) 0.0404(18) Uani 1 1 d . . . . .
O16 O 0.5651(6) 0.4906(5) 0.0863(4) 0.0406(18) Uani 1 1 d . . . . .
O4 O 0.4949(6) -0.0293(5) 0.4167(4) 0.0375(17) Uani 1 1 d . . . . .
O13 O 0.0203(6) 0.0156(6) 0.1524(4) 0.046(2) Uani 1 1 d . . . . .
O3 O 0.6589(6) 0.0078(5) 0.4906(4) 0.0413(18) Uani 1 1 d . . . . .
O2 O 0.4073(6) 0.4058(4) 0.3015(3) 0.0344(15) Uani 1 1 d . . . . .
O9 O 0.2157(7) 0.5336(5) 0.3698(4) 0.0417(18) Uani 1 1 d . . . . .
O6 O 0.1948(7) 0.3576(5) 0.3499(4) 0.0425(19) Uani 1 1 d . . . . .
O17 O 0.6687(7) 0.4600(5) -0.0387(4) 0.0436(19) Uani 1 1 d . . . . .
O5 O 0.1816(7) 0.4072(6) 0.2101(4) 0.046(2) Uani 1 1 d . . . . .
O14 O -0.1449(7) -0.0929(6) 0.1748(4) 0.056(2) Uani 1 1 d D . . . .
O11 O 0.3594(7) 0.5086(6) 0.1730(4) 0.049(2) Uani 1 1 d . . . . .
H11A H 0.4196 0.5298 0.1773 0.073 Uiso 1 1 d GR . . . .
H11B H 0.3256 0.5423 0.1421 0.073 Uiso 1 1 d GR . . . .
O10 O 0.0558(7) 0.4911(5) 0.2956(4) 0.0457(19) Uani 1 1 d . U . . .
O7 O 0.3838(7) 0.5805(5) 0.2770(5) 0.050(2) Uani 1 1 d . . . . .
O12 O -0.1654(8) 0.0580(6) 0.2330(5) 0.056(2) Uani 1 1 d . . . . .
O1 O 0.4910(9) 0.1398(5) 0.4255(5) 0.060(3) Uani 1 1 d . . . . .
O8 O 0.1833(8) 0.6184(6) 0.2208(5) 0.055(2) Uani 1 1 d . U . . .
N3 N 0.0638(7) -0.0373(5) 0.2872(4) 0.0339(18) Uani 1 1 d . . . . .
N2 N 0.4426(7) 0.3437(5) 0.3488(4) 0.0313(19) Uani 1 1 d . . . . .
N4 N 0.4572(8) 0.3780(6) 0.0309(4) 0.039(2) Uani 1 1 d . . . . .
N1 N 0.4841(8) 0.2185(6) 0.4079(5) 0.036(2) Uani 1 1 d . . . . .
C44 C 0.0579(15) 0.1097(12) 0.0492(7) 0.070(5) Uani 1 1 d . . . . .
C29 C 0.1643(17) 0.6103(16) 0.4468(10) 0.082(6) Uani 1 1 d . . . . .
C18 C 0.1233(8) 0.0319(6) 0.2707(5) 0.033(2) Uani 1 1 d . . . . .
H18 H 0.1055 0.0740 0.2333 0.039 Uiso 1 1 calc R . . . .
C57 C 0.6625(10) 0.4706(7) 0.1008(6) 0.041(3) Uani 1 1 d . . . . .
C50 C -0.2045(12) -0.1586(11) 0.1905(7) 0.064(4) Uani 1 1 d . . . . .
C23 C 0.4215(8) 0.3438(7) 0.0944(5) 0.033(2) Uani 1 1 d . . . . .
H23 H 0.4129 0.3785 0.1231 0.039 Uiso 1 1 calc R . . . .
C9 C 0.3221(9) 0.1547(6) 0.3289(5) 0.032(2) Uani 1 1 d . . . . .
H9 H 0.3100 0.1298 0.3742 0.038 Uiso 1 1 calc R . . . .
C10 C 0.2774(8) 0.1211(6) 0.2822(5) 0.032(2) Uani 1 1 d . . . . .
C14 C 0.2105(8) 0.0451(6) 0.3059(5) 0.030(2) Uani 1 1 d . . . . .
C8 C 0.3856(8) 0.2271(6) 0.3061(5) 0.031(2) Uani 1 1 d . . . . .
C52 C -0.1855(10) -0.1896(8) 0.3080(6) 0.044(3) Uani 1 1 d . . . . .
C13 C 0.4074(9) 0.2618(7) 0.2380(5) 0.033(2) Uani 1 1 d . . . . .
H13 H 0.4494 0.3095 0.2234 0.040 Uiso 1 1 calc R . . . .
C12 C 0.3670(8) 0.2260(6) 0.1916(5) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.4347(8) 0.2638(6) 0.3528(5) 0.030(2) Uani 1 1 d . . . . .
C17 C 0.0906(10) -0.0984(7) 0.3422(6) 0.043(3) Uani 1 1 d . . . . .
H17 H 0.0503 -0.1472 0.3548 0.052 Uiso 1 1 calc R . . . .
C27 C 0.5744(9) -0.0209(7) 0.3728(6) 0.040(2) Uani 1 1 d . . . . .
C19 C 0.3968(8) 0.2604(7) 0.1195(5) 0.033(2) Uani 1 1 d . . . . .
C26 C 0.6815(10) 0.0014(8) 0.3773(6) 0.045(3) Uani 1 1 d . . . . .
H26 H 0.7311 0.0098 0.3402 0.054 Uiso 1 1 calc R . . . .
C11 C 0.2993(9) 0.1564(7) 0.2148(5) 0.037(2) Uani 1 1 d . . . . .
H11 H 0.2687 0.1336 0.1843 0.044 Uiso 1 1 calc R . . . .
C16 C 0.1742(10) -0.0908(7) 0.3794(6) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.1904 -0.1340 0.4164 0.052 Uiso 1 1 calc R . . . .
C4 C 0.4921(9) 0.3593(7) 0.4081(5) 0.036(2) Uani 1 1 d . . . . .
C25 C 0.7148(9) 0.0113(7) 0.4370(6) 0.041(3) Uani 1 1 d . . . . .
C6 C 0.3942(11) 0.3757(9) 0.4550(6) 0.053(3) Uani 1 1 d . . . . .
H6A H 0.3537 0.4254 0.4332 0.079 Uiso 1 1 calc GR . . . .
H6B H 0.4212 0.3835 0.4949 0.079 Uiso 1 1 calc GR . . . .
H6C H 0.3470 0.3285 0.4663 0.079 Uiso 1 1 calc GR . . . .
C15 C 0.2349(9) -0.0190(7) 0.3624(6) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.2914 -0.0132 0.3881 0.047 Uiso 1 1 calc R . . . .
C40 C 0.1295(10) 0.3036(8) 0.3442(7) 0.047(3) Uani 1 1 d . . . . .
C22 C 0.4666(11) 0.3277(8) -0.0105(6) 0.053(3) Uani 1 1 d . . . . .
H22 H 0.4894 0.3508 -0.0549 0.064 Uiso 1 1 calc R . . . .
C45 C -0.0184(10) 0.0809(9) 0.1116(6) 0.046(3) Uani 1 1 d . . . . .
C1 C 0.5523(10) 0.2742(7) 0.4352(6) 0.040(3) Uani 1 1 d . . . . .
C5 C 0.5655(12) 0.4358(8) 0.3857(7) 0.056(4) Uani 1 1 d . . . . .
H5A H 0.6204 0.4271 0.3525 0.084 Uiso 1 1 calc GR . . . .
H5B H 0.6007 0.4431 0.4232 0.084 Uiso 1 1 calc GR . . . .
H5C H 0.5214 0.4851 0.3675 0.084 Uiso 1 1 calc GR . . . .
C28 C 0.5442(11) -0.0380(10) 0.3086(8) 0.061(4) Uani 1 1 d . . . . .
C20 C 0.4082(11) 0.2098(8) 0.0752(6) 0.049(3) Uani 1 1 d . . . . .
H20 H 0.3917 0.1532 0.0898 0.058 Uiso 1 1 calc R . . . .
C55 C 0.7466(10) 0.4417(7) -0.0025(6) 0.044(3) Uani 1 1 d . . . . .
C42 C 0.1180(11) 0.3470(9) 0.2243(7) 0.051(3) Uani 1 1 d . . . . .
C3 C 0.5513(13) 0.2420(9) 0.5101(6) 0.059(4) Uani 1 1 d . . . . .
H3A H 0.4772 0.2313 0.5283 0.089 Uiso 1 1 calc GR . . . .
H3B H 0.5812 0.2835 0.5280 0.089 Uiso 1 1 calc GR . . . .
H3C H 0.5951 0.1909 0.5216 0.089 Uiso 1 1 calc GR . . . .
C41 C 0.0877(10) 0.2941(9) 0.2876(8) 0.052(3) Uani 1 1 d . . . . .
H41 H 0.0383 0.2517 0.2910 0.063 Uiso 1 1 calc R . . . .
C24 C 0.8373(10) 0.0265(9) 0.4407(7) 0.051(3) Uani 1 1 d . . . . .
C33 C -0.1295(12) 0.5155(11) 0.3243(10) 0.065(5) Uani 1 1 d . . . . .
C2 C 0.6671(10) 0.2701(9) 0.4022(8) 0.056(3) Uani 1 1 d . . . . .
H2A H 0.6946 0.2128 0.4130 0.083 Uiso 1 1 calc GR . . . .
H2B H 0.7149 0.3039 0.4181 0.083 Uiso 1 1 calc GR . . . .
H2C H 0.6646 0.2908 0.3549 0.083 Uiso 1 1 calc GR . . . .
C58 C 0.6806(11) 0.4703(11) 0.1719(7) 0.061(4) Uani 1 1 d . . . . .
C53 C -0.2156(11) -0.2428(9) 0.3784(7) 0.058(3) Uani 1 1 d . . . . .
C51 C -0.2244(11) -0.2089(9) 0.2548(7) 0.051(3) Uani 1 1 d . . . . .
H51 H -0.2653 -0.2568 0.2616 0.061 Uiso 1 1 calc R . . . .
C46 C -0.1099(12) 0.1288(9) 0.1200(7) 0.063(4) Uani 1 1 d . . . . .
H46 H -0.1306 0.1723 0.0843 0.076 Uiso 1 1 calc R . . . .
C56 C 0.7494(10) 0.4477(9) 0.0630(6) 0.050(3) Uani 1 1 d . . . . .
H56 H 0.8162 0.4350 0.0825 0.060 Uiso 1 1 calc R . . . .
C54 C 0.8464(14) 0.4065(12) -0.0344(8) 0.074(5) Uani 1 1 d . . . . .
C21 C 0.4441(13) 0.2440(9) 0.0097(7) 0.058(4) Uani 1 1 d . . . . .
H21 H 0.4529 0.2108 -0.0201 0.069 Uiso 1 1 calc R . . . .
C47 C -0.1744(13) 0.1148(10) 0.1808(8) 0.064(4) Uani 1 1 d . U . . .
C39 C 0.0934(14) 0.2431(11) 0.4106(9) 0.070(4) Uani 1 1 d . . . . .
C30A C 0.1333(16) 0.5594(13) 0.3986(9) 0.035(4) Uani 0.5 1 d . . . A -1
C35 C 0.3828(14) 0.6540(9) 0.2778(10) 0.067(4) Uani 1 1 d . U . . .
C43 C 0.0716(13) 0.3305(11) 0.1635(8) 0.066(4) Uani 1 1 d . . . . .
C31A C 0.0264(17) 0.5565(13) 0.3907(10) 0.040(5) Uani 0.5 1 d D . . A -1
H31A H -0.0267 0.5764 0.4177 0.049 Uiso 0.5 1 calc R . . A -1
F34 F -0.2446(17) -0.1366(13) 0.0760(8) 0.155(6) Uani 1 1 d D U . . .
F35B F -0.369(2) -0.1624(17) 0.1395(13) 0.101(7) Uani 0.5 1 d . U . B -1
F35A F -0.181(3) -0.227(2) 0.1059(17) 0.152(10) Uani 0.5 1 d . U . B 1
F36 F -0.2937(19) -0.2514(15) 0.1472(11) 0.178(7) Uani 1 1 d . U . B 1
C37A C 0.216(2) 0.6939(15) 0.2242(12) 0.051(5) Uani 0.5 1 d . U . A -1
C36A C 0.308(2) 0.7184(17) 0.2463(15) 0.062(7) Uani 0.5 1 d . U . A -1
H36A H 0.3215 0.7749 0.2410 0.074 Uiso 0.5 1 calc R . . A -1
C38 C 0.123(3) 0.763(2) 0.1939(19) 0.122(9) Uani 1 1 d . U . . .
F9 F 0.166(3) 0.775(2) 0.1329(16) 0.147(11) Uani 0.64(3) 1 d . U . A 1
F9A F 0.172(4) 0.840(3) 0.184(2) 0.126(15) Uani 0.36(3) 1 d . U . A 2
C32A C -0.0051(16) 0.5194(12) 0.3358(9) 0.033(4) Uani 0.5 1 d D U . A -1
F7 F 0.070(2) 0.7895(17) 0.2285(11) 0.219(15) Uani 1 1 d . . . . .
F8 F 0.048(3) 0.7536(12) 0.1489(15) 0.231(15) Uani 1 1 d . . . . .
C49 C -0.264(2) -0.1724(17) 0.1320(13) 0.101(7) Uani 1 1 d . U . . .
C30B C 0.088(4) 0.653(2) 0.220(2) 0.086(14) Uani 0.5 1 d . . . A 1
C31B C -0.014(3) 0.622(2) 0.2486(19) 0.081(10) Uani 0.5 1 d . . . A 1
H31B H -0.0772 0.6559 0.2408 0.098 Uiso 0.5 1 calc R . . A 1
C32B C -0.021(3) 0.5415(19) 0.2882(17) 0.060(8) Uani 0.5 1 d . U . A 1
C37B C 0.228(3) 0.605(2) 0.377(2) 0.074(10) Uani 0.5 1 d . . . A 1
C36B C 0.299(3) 0.663(3) 0.3428(19) 0.077(11) Uani 0.5 1 d . . . A 1
H36B H 0.3024 0.7116 0.3565 0.092 Uiso 0.5 1 calc R . . A 1
F25 F -0.324(2) 0.1682(13) 0.2368(13) 0.241(14) Uani 1 1 d . . . . .
F26 F -0.268(2) 0.2451(12) 0.1424(12) 0.260(15) Uani 1 1 d . . . . .
C48 C -0.267(2) 0.1817(16) 0.1875(17) 0.123(10) Uani 1 1 d . U . . .
F27A F -0.358(2) 0.153(3) 0.157(2) 0.132(10) Uani 0.5 1 d . U . C 1
F27B F -0.217(4) 0.232(3) 0.224(3) 0.205(19) Uani 0.5 1 d . U . C 2
F10 F 0.5767(8) 0.6502(7) 0.2797(6) 0.105(3) Uani 1 1 d . . . . .
F12 F 0.5016(11) 0.7629(7) 0.2749(7) 0.157(4) Uani 1 1 d . . . . .
C34 C 0.4912(18) 0.6897(12) 0.2915(11) 0.116(6) Uani 1 1 d . . . . .
F11 F 0.4843(10) 0.6576(9) 0.3672(7) 0.158(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O2 2.319(7) . ?
Ho1 O9 2.318(8) . ?
Ho1 O6 2.349(8) . ?
Ho1 O5 2.314(8) . ?
Ho1 O11 2.397(8) . ?
Ho1 O10 2.342(9) . ?
Ho1 O7 2.358(8) . ?
Ho1 O8 2.316(9) . ?
Cu2 O15 1.919(8) . ?
Cu2 O13 1.944(8) . ?
Cu2 O14 1.935(8) . ?
Cu2 O12 2.183(9) . ?
Cu2 N3 2.005(9) . ?
Cu3 O16 1.994(8) 2_665 ?
Cu3 O16 1.994(8) . ?
Cu3 O17 2.282(8) 2_665 ?
Cu3 O17 2.282(8) . ?
Cu3 N4 2.027(9) 2_665 ?
Cu3 N4 2.027(9) . ?
Cu1 O4 1.932(8) . ?
Cu1 O4 1.932(8) 2_656 ?
Cu1 O3 1.941(7) 2_656 ?
Cu1 O3 1.941(7) . ?
Cu1 O1 2.420(8) 2_656 ?
Cu1 O1 2.420(8) . ?
F23 C39 1.346(18) . ?
F24 C39 1.32(2) . ?
F20 C43 1.251(18) . ?
F19 C43 1.32(2) . ?
F22 C39 1.28(2) . ?
F21 C43 1.36(2) . ?
F30 C44 1.32(2) . ?
F29 C44 1.28(2) . ?
F28 C44 1.29(2) . ?
F5 C28 1.300(16) . ?
F31 C53 1.325(18) . ?
F32 C53 1.324(17) . ?
F3 C24 1.291(17) . ?
F2 C24 1.325(17) . ?
F41 C54 1.248(19) . ?
F18 C33 1.300(18) . ?
F38 C58 1.293(19) . ?
F39 C58 1.34(2) . ?
F33 C53 1.323(15) . ?
F37 C58 1.294(16) . ?
F1 C24 1.294(18) . ?
F4 C28 1.283(18) . ?
F14 C29 1.30(3) . ?
F15 C29 1.27(2) . ?
F40 C54 1.34(2) . ?
F16 C33 1.25(2) . ?
F6 C28 1.266(19) . ?
F17 C33 1.29(2) . ?
F13 C29 1.26(3) . ?
F42 C54 1.21(2) . ?
O15 C52 1.283(14) . ?
O16 C57 1.256(14) . ?
O4 C27 1.267(13) . ?
O13 C45 1.279(15) . ?
O3 C25 1.255(14) . ?
O2 N2 1.304(11) . ?
O9 C30A 1.25(2) . ?
O9 C37B 1.25(4) . ?
O6 C40 1.259(15) . ?
O17 C55 1.239(14) . ?
O5 C42 1.251(16) . ?
O14 C50 1.291(17) . ?
O11 H11A 0.8509 . ?
O11 H11B 0.8507 . ?
O10 C32A 1.25(2) . ?
O10 C32B 1.21(3) . ?
O7 C35 1.217(16) . ?
O12 C47 1.244(18) . ?
O1 N1 1.254(12) . ?
O8 C37A 1.35(3) . ?
O8 C30B 1.27(5) . ?
N3 C18 1.335(13) . ?
N3 C17 1.364(14) . ?
N2 C7 1.307(14) . ?
N2 C4 1.506(13) . ?
N4 C23 1.343(13) . ?
N4 C22 1.344(16) . ?
N1 C7 1.362(13) . ?
N1 C1 1.513(14) . ?
C44 C45 1.522(19) . ?
C29 C30A 1.55(2) . ?
C29 C37B 1.62(5) . ?
C18 H18 0.9300 . ?
C18 C14 1.398(14) . ?
C57 C58 1.519(17) . ?
C57 C56 1.370(17) . ?
C50 C51 1.39(2) . ?
C50 C49 1.54(3) . ?
C23 H23 0.9300 . ?
C23 C19 1.376(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.398(14) . ?
C9 C8 1.409(14) . ?
C10 C14 1.482(14) . ?
C10 C11 1.386(15) . ?
C14 C15 1.402(15) . ?
C8 C13 1.395(14) . ?
C8 C7 1.457(14) . ?
C52 C53 1.527(18) . ?
C52 C51 1.359(19) . ?
C13 H13 0.9300 . ?
C13 C12 1.392(15) . ?
C12 C19 1.485(14) . ?
C12 C11 1.406(15) . ?
C17 H17 0.9300 . ?
C17 C16 1.361(16) . ?
C27 C26 1.393(16) . ?
C27 C28 1.518(18) . ?
C19 C20 1.396(17) . ?
C26 H26 0.9300 . ?
C26 C25 1.393(17) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.379(15) . ?
C4 C6 1.544(17) . ?
C4 C1 1.540(16) . ?
C4 C5 1.534(16) . ?
C25 C24 1.539(16) . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9601 . ?
C6 H6C 0.9601 . ?
C15 H15 0.9300 . ?
C40 C41 1.374(19) . ?
C40 C39 1.53(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.368(19) . ?
C45 C46 1.36(2) . ?
C1 C3 1.514(17) . ?
C1 C2 1.519(18) . ?
C5 H5A 0.9602 . ?
C5 H5B 0.9602 . ?
C5 H5C 0.9602 . ?
C20 H20 0.9300 . ?
C20 C21 1.380(18) . ?
C55 C56 1.401(17) . ?
C55 C54 1.505(19) . ?
C42 C41 1.41(2) . ?
C42 C43 1.524(18) . ?
C3 H3A 0.9606 . ?
C3 H3B 0.9606 . ?
C3 H3C 0.9606 . ?
C41 H41 0.9300 . ?
C33 C32A 1.56(2) . ?
C33 C32B 1.50(3) . ?
C2 H2A 0.9603 . ?
C2 H2B 0.9604 . ?
C2 H2C 0.9604 . ?
C51 H51 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.41(2) . ?
C56 H56 0.9300 . ?
C21 H21 0.9300 . ?
C47 C48 1.56(3) . ?
C30A C31A 1.33(3) . ?
C30A C37B 1.39(4) . ?
C35 C36A 1.42(3) . ?
C35 C36B 1.66(4) . ?
C35 C34 1.55(3) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.517(10) . ?
F34 F35A 1.64(4) . ?
F34 C49 1.17(3) . ?
F35B F36 1.67(3) . ?
F35B C49 1.29(3) . ?
F35A F36 1.58(4) . ?
F35A C49 1.49(4) . ?
F36 C49 1.32(3) . ?
C37A C36A 1.37(4) . ?
C37A C38 1.60(4) . ?
C37A C30B 1.75(6) . ?
C36A H36A 0.9300 . ?
C36A C36B 1.98(5) . ?
C38 F9 1.30(5) . ?
C38 F9A 1.40(5) . ?
C38 F7 1.10(4) . ?
C38 F8 1.41(4) . ?
C38 C30B 1.81(5) . ?
F9 F8 1.49(4) . ?
F9A F7 1.63(5) . ?
C32A C32B 1.00(4) . ?
C30B C31B 1.40(6) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.37(5) . ?
C37B C36B 1.34(5) . ?
C36B H36B 0.9300 . ?
F25 C48 1.17(3) . ?
F25 F27B 1.68(6) . ?
F26 C48 1.21(3) . ?
C48 F27A 1.48(5) . ?
C48 F27B 1.44(6) . ?
F10 C34 1.25(2) . ?
F12 C34 1.18(2) . ?
C34 F11 1.53(2) . ?

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 Ho1 O6 73.2(3) . . ?
O2 Ho1 O11 74.6(3) . . ?
O2 Ho1 O10 145.2(3) . . ?
O2 Ho1 O7 73.4(3) . . ?
O2 Ho1 O8 142.4(3) . . ?
O9 Ho1 O2 99.5(3) . . ?
O9 Ho1 O6 82.2(3) . . ?
O9 Ho1 O11 141.8(3) . . ?
O9 Ho1 O10 74.2(3) . . ?
O9 Ho1 O7 70.6(3) . . ?
O9 Ho1 O8 84.1(3) . . ?
O6 Ho1 O11 129.0(3) . . ?
O6 Ho1 O7 132.1(3) . . ?
O5 Ho1 O2 97.0(3) . . ?
O5 Ho1 O9 146.3(3) . . ?
O5 Ho1 O6 74.8(3) . . ?
O5 Ho1 O11 71.2(3) . . ?
O5 Ho1 O10 75.5(3) . . ?
O5 Ho1 O7 142.8(3) . . ?
O5 Ho1 O8 100.2(3) . . ?
O10 Ho1 O6 72.1(3) . . ?
O10 Ho1 O11 131.0(3) . . ?
O10 Ho1 O7 131.8(3) . . ?
O7 Ho1 O11 71.6(3) . . ?
O8 Ho1 O6 143.8(3) . . ?
O8 Ho1 O11 79.7(3) . . ?
O8 Ho1 O10 71.9(3) . . ?
O8 Ho1 O7 72.7(3) . . ?
O15 Cu2 O13 173.9(4) . . ?
O15 Cu2 O14 90.2(3) . . ?
O15 Cu2 O12 97.5(3) . . ?
O15 Cu2 N3 89.5(3) . . ?
O13 Cu2 O12 88.5(4) . . ?
O13 Cu2 N3 90.4(3) . . ?
O14 Cu2 O13 88.0(3) . . ?
O14 Cu2 O12 94.9(4) . . ?
O14 Cu2 N3 162.4(4) . . ?
N3 Cu2 O12 102.6(4) . . ?
O16 Cu3 O16 180.0 2_665 . ?
O16 Cu3 O17 87.5(3) 2_665 2_665 ?
O16 Cu3 O17 87.5(3) . . ?
O16 Cu3 O17 92.5(3) . 2_665 ?
O16 Cu3 O17 92.5(3) 2_665 . ?
O16 Cu3 N4 90.5(4) . . ?
O16 Cu3 N4 90.5(4) 2_665 2_665 ?
O16 Cu3 N4 89.5(4) . 2_665 ?
O16 Cu3 N4 89.5(4) 2_665 . ?
O17 Cu3 O17 180.0 2_665 . ?
N4 Cu3 O17 90.1(3) . . ?
N4 Cu3 O17 89.9(3) . 2_665 ?
N4 Cu3 O17 90.1(3) 2_665 2_665 ?
N4 Cu3 O17 89.9(3) 2_665 . ?
N4 Cu3 N4 180.0 2_665 . ?
O4 Cu1 O4 180.0 . 2_656 ?
O4 Cu1 O3 92.9(3) . . ?
O4 Cu1 O3 87.1(3) . 2_656 ?
O4 Cu1 O3 92.9(3) 2_656 2_656 ?
O4 Cu1 O3 87.1(3) 2_656 . ?
O4 Cu1 O1 80.7(3) 2_656 2_656 ?
O4 Cu1 O1 99.3(3) . 2_656 ?
O4 Cu1 O1 80.7(3) . . ?
O4 Cu1 O1 99.3(3) 2_656 . ?
O3 Cu1 O3 180.0 2_656 . ?
O3 Cu1 O1 92.5(4) 2_656 . ?
O3 Cu1 O1 92.5(4) . 2_656 ?
O3 Cu1 O1 87.5(4) 2_656 2_656 ?
O3 Cu1 O1 87.5(4) . . ?
O1 Cu1 O1 180.0 2_656 . ?
C52 O15 Cu2 125.7(8) . . ?
C57 O16 Cu3 127.8(8) . . ?
C27 O4 Cu1 124.0(7) . . ?
C45 O13 Cu2 126.0(8) . . ?
C25 O3 Cu1 123.3(7) . . ?
N2 O2 Ho1 139.0(6) . . ?
C30A O9 Ho1 135.0(10) . . ?
C30A O9 C37B 68(2) . . ?
C37B O9 Ho1 129(2) . . ?
C40 O6 Ho1 130.5(8) . . ?
C55 O17 Cu3 121.5(7) . . ?
C42 O5 Ho1 131.4(9) . . ?
C50 O14 Cu2 127.8(9) . . ?
Ho1 O11 H11A 109.5 . . ?
Ho1 O11 H11B 109.3 . . ?
H11A O11 H11B 109.4 . . ?
C32A O10 Ho1 132.5(10) . . ?
C32B O10 Ho1 140.2(16) . . ?
C32B O10 C32A 47.8(17) . . ?
C35 O7 Ho1 134.4(10) . . ?
C47 O12 Cu2 119.6(9) . . ?
N1 O1 Cu1 158.1(8) . . ?
C37A O8 Ho1 129.1(13) . . ?
C30B O8 Ho1 131.8(19) . . ?
C30B O8 C37A 84(2) . . ?
C18 N3 Cu2 121.3(7) . . ?
C18 N3 C17 117.2(9) . . ?
C17 N3 Cu2 121.5(7) . . ?
O2 N2 C7 125.8(8) . . ?
O2 N2 C4 121.2(8) . . ?
C7 N2 C4 112.9(8) . . ?
C23 N4 Cu3 120.9(7) . . ?
C23 N4 C22 117.5(10) . . ?
C22 N4 Cu3 121.5(8) . . ?
O1 N1 C7 124.1(9) . . ?
O1 N1 C1 123.4(9) . . ?
C7 N1 C1 111.0(9) . . ?
F30 C44 C45 110.3(14) . . ?
F29 C44 F30 105.8(17) . . ?
F29 C44 C45 111.9(13) . . ?
F28 C44 F30 106.0(16) . . ?
F28 C44 F29 109.9(16) . . ?
F28 C44 C45 112.6(16) . . ?
F14 C29 C30A 100(2) . . ?
F14 C29 C37B 151(2) . . ?
F15 C29 F14 99(2) . . ?
F15 C29 F13 113(2) . . ?
F15 C29 C30A 114.6(19) . . ?
F15 C29 C37B 101.9(18) . . ?
F13 C29 F14 103(2) . . ?
F13 C29 C30A 121.9(19) . . ?
F13 C29 C37B 88(2) . . ?
C30A C29 C37B 52.1(14) . . ?
N3 C18 H18 117.9 . . ?
N3 C18 C14 124.3(10) . . ?
C14 C18 H18 117.8 . . ?
O16 C57 C58 112.3(10) . . ?
O16 C57 C56 129.7(11) . . ?
C56 C57 C58 118.0(10) . . ?
O14 C50 C51 124.7(12) . . ?
O14 C50 C49 113.8(15) . . ?
C51 C50 C49 121.2(14) . . ?
N4 C23 H23 117.5 . . ?
N4 C23 C19 123.9(10) . . ?
C19 C23 H23 118.6 . . ?
C10 C9 H9 120.6 . . ?
C10 C9 C8 118.9(9) . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C14 119.2(9) . . ?
C11 C10 C9 120.3(10) . . ?
C11 C10 C14 120.4(9) . . ?
C18 C14 C10 121.4(9) . . ?
C18 C14 C15 116.7(9) . . ?
C15 C14 C10 121.8(9) . . ?
C9 C8 C7 120.8(9) . . ?
C13 C8 C9 120.1(9) . . ?
C13 C8 C7 119.0(9) . . ?
O15 C52 C53 111.3(11) . . ?
O15 C52 C51 128.6(11) . . ?
C51 C52 C53 120.1(12) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.9(10) . . ?
C12 C13 H13 119.4 . . ?
C13 C12 C19 120.3(9) . . ?
C13 C12 C11 118.5(9) . . ?
C11 C12 C19 121.2(9) . . ?
N2 C7 N1 108.4(9) . . ?
N2 C7 C8 127.1(9) . . ?
N1 C7 C8 124.4(9) . . ?
N3 C17 H17 119.0 . . ?
N3 C17 C16 122.4(10) . . ?
C16 C17 H17 118.6 . . ?
O4 C27 C26 128.0(11) . . ?
O4 C27 C28 113.3(10) . . ?
C26 C27 C28 118.7(11) . . ?
C23 C19 C12 120.5(9) . . ?
C23 C19 C20 117.0(10) . . ?
C20 C19 C12 122.4(10) . . ?
C27 C26 H26 119.3 . . ?
C27 C26 C25 120.5(11) . . ?
C25 C26 H26 120.2 . . ?
C10 C11 C12 121.1(10) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.5 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 120.2(10) . . ?
C15 C16 H16 119.5 . . ?
N2 C4 C6 106.0(9) . . ?
N2 C4 C1 100.6(8) . . ?
N2 C4 C5 109.9(9) . . ?
C6 C4 C1 113.0(9) . . ?
C5 C4 C6 110.8(11) . . ?
C5 C4 C1 115.6(10) . . ?
O3 C25 C26 129.0(11) . . ?
O3 C25 C24 113.2(11) . . ?
C26 C25 C24 117.8(11) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.4 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 119.2(10) . . ?
C16 C15 H15 120.9 . . ?
O6 C40 C41 128.6(13) . . ?
O6 C40 C39 113.2(12) . . ?
C41 C40 C39 118.2(12) . . ?
N4 C22 H22 118.2 . . ?
N4 C22 C21 122.9(11) . . ?
C21 C22 H22 118.9 . . ?
O13 C45 C44 112.0(12) . . ?
O13 C45 C46 128.8(12) . . ?
C46 C45 C44 118.9(13) . . ?
N1 C1 C4 99.5(8) . . ?
N1 C1 C3 109.8(10) . . ?
N1 C1 C2 105.5(10) . . ?
C3 C1 C4 116.2(11) . . ?
C2 C1 C4 112.7(10) . . ?
C2 C1 C3 111.7(11) . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.2 . . ?
C4 C5 H5C 109.9 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.4 . . ?
H5B C5 H5C 109.5 . . ?
F5 C28 C27 114.6(11) . . ?
F4 C28 F5 105.7(14) . . ?
F4 C28 C27 111.2(12) . . ?
F6 C28 F5 108.5(14) . . ?
F6 C28 F4 105.4(16) . . ?
F6 C28 C27 110.8(13) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(12) . . ?
C21 C20 H20 120.0 . . ?
O17 C55 C56 127.6(11) . . ?
O17 C55 C54 113.5(11) . . ?
C56 C55 C54 118.9(11) . . ?
O5 C42 C41 128.2(12) . . ?
O5 C42 C43 113.3(14) . . ?
C41 C42 C43 118.5(13) . . ?
C1 C3 H3A 109.9 . . ?
C1 C3 H3B 109.4 . . ?
C1 C3 H3C 109.3 . . ?
H3A C3 H3B 109.4 . . ?
H3A C3 H3C 109.4 . . ?
H3B C3 H3C 109.4 . . ?
C40 C41 C42 121.5(12) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 118.8 . . ?
F3 C24 F2 105.4(12) . . ?
F3 C24 C25 113.8(12) . . ?
F2 C24 C25 110.9(11) . . ?
F1 C24 F3 109.6(14) . . ?
F1 C24 F2 105.7(15) . . ?
F1 C24 C25 111.0(11) . . ?
F18 C33 C32A 109.5(13) . . ?
F18 C33 C32B 111.1(16) . . ?
F16 C33 F18 107.0(15) . . ?
F16 C33 F17 104.5(18) . . ?
F16 C33 C32A 124.9(19) . . ?
F16 C33 C32B 91(2) . . ?
F17 C33 F18 109.3(17) . . ?
F17 C33 C32A 100.6(16) . . ?
F17 C33 C32B 130(2) . . ?
C32B C33 C32A 37.9(14) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.9 . . ?
C1 C2 H2C 109.6 . . ?
H2A C2 H2B 109.4 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.4 . . ?
F38 C58 F39 104.3(14) . . ?
F38 C58 F37 109.8(14) . . ?
F38 C58 C57 112.9(12) . . ?
F39 C58 C57 109.5(12) . . ?
F37 C58 F39 105.0(14) . . ?
F37 C58 C57 114.5(12) . . ?
F31 C53 C52 111.7(11) . . ?
F32 C53 F31 105.4(14) . . ?
F32 C53 F33 107.8(13) . . ?
F32 C53 C52 111.3(11) . . ?
F33 C53 F31 107.1(12) . . ?
F33 C53 C52 113.2(12) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.5(12) . . ?
C52 C51 H51 119.2 . . ?
C45 C46 H46 118.6 . . ?
C45 C46 C47 122.5(13) . . ?
C47 C46 H46 118.9 . . ?
C57 C56 C55 125.7(11) . . ?
C57 C56 H56 117.2 . . ?
C55 C56 H56 117.1 . . ?
F41 C54 F40 103.5(19) . . ?
F41 C54 C55 118.1(12) . . ?
F40 C54 C55 111.3(16) . . ?
F42 C54 F41 111.9(17) . . ?
F42 C54 F40 96.3(17) . . ?
F42 C54 C55 113.2(18) . . ?
C22 C21 C20 118.7(12) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.4 . . ?
O12 C47 C46 129.3(15) . . ?
O12 C47 C48 113.0(16) . . ?
C46 C47 C48 117.6(16) . . ?
F23 C39 C40 111.5(14) . . ?
F24 C39 F23 103.0(14) . . ?
F24 C39 C40 111.5(12) . . ?
F22 C39 F23 108.6(15) . . ?
F22 C39 F24 110.4(17) . . ?
F22 C39 C40 111.5(15) . . ?
O9 C30A C29 112.3(16) . . ?
O9 C30A C31A 131.1(17) . . ?
O9 C30A C37B 56.1(17) . . ?
C31A C30A C29 116.3(17) . . ?
C31A C30A C37B 145(2) . . ?
C37B C30A C29 67(2) . . ?
O7 C35 C36A 126.4(19) . . ?
O7 C35 C36B 106.6(18) . . ?
O7 C35 C34 117.8(15) . . ?
C36A C35 C36B 79(2) . . ?
C36A C35 C34 112.2(18) . . ?
C34 C35 C36B 102.4(16) . . ?
F20 C43 F19 108.7(16) . . ?
F20 C43 F21 105.3(15) . . ?
F20 C43 C42 112.4(13) . . ?
F19 C43 F21 104.7(15) . . ?
F19 C43 C42 112.8(13) . . ?
F21 C43 C42 112.4(14) . . ?
C30A C31A H31A 121.1 . . ?
C30A C31A C32A 117.3(17) . . ?
C32A C31A H31A 121.6 . . ?
C49 F34 F35A 61(2) . . ?
C49 F35B F36 51.0(16) . . ?
F36 F35A F34 84(2) . . ?
C49 F35A F34 43.6(14) . . ?
C49 F35A F36 50.9(16) . . ?
F35A F36 F35B 107(2) . . ?
C49 F36 F35B 49.5(16) . . ?
C49 F36 F35A 61.2(19) . . ?
O8 C37A C36A 132(2) . . ?
O8 C37A C38 108(2) . . ?
O8 C37A C30B 46.2(15) . . ?
C36A C37A C38 120(2) . . ?
C36A C37A C30B 164(3) . . ?
C38 C37A C30B 65(2) . . ?
C35 C36A H36A 121.0 . . ?
C35 C36A C36B 55.8(17) . . ?
C37A C36A C35 117(2) . . ?
C37A C36A H36A 121.8 . . ?
C37A C36A C36B 104(2) . . ?
C36B C36A H36A 105.9 . . ?
C37A C38 C30B 61(2) . . ?
F9 C38 C37A 94(3) . . ?
F9 C38 C30B 105(3) . . ?
F7 C38 C37A 118(3) . . ?
F7 C38 F9 145(4) . . ?
F7 C38 F9A 80(3) . . ?
F7 C38 F8 101(3) . . ?
F7 C38 C30B 102(3) . . ?
F8 C38 C37A 125(3) . . ?
F8 C38 F9 66(3) . . ?
F8 C38 F9A 119(3) . . ?
F8 C38 C30B 75(3) . . ?
C38 F9 F8 60(2) . . ?
C38 F9A F7 42(2) . . ?
O10 C32A C33 112.1(13) . . ?
O10 C32A C31A 128.9(17) . . ?
C31A C32A C33 119.0(16) . . ?
C32B C32A O10 64(2) . . ?
C32B C32A C33 68(2) . . ?
C32B C32A C31A 136(3) . . ?
C38 F7 F9A 58(3) . . ?
C38 F8 F9 53(3) . . ?
F34 C49 C50 124.5(19) . . ?
F34 C49 F35B 102(3) . . ?
F34 C49 F35A 75(2) . . ?
F34 C49 F36 119(3) . . ?
F35B C49 C50 113(2) . . ?
F35B C49 F35A 139(3) . . ?
F35A C49 C50 100(2) . . ?
F36 C49 C50 108(2) . . ?
F36 C49 F35B 79.6(19) . . ?
F36 C49 F35A 68(2) . . ?
O8 C30B C37A 50(2) . . ?
O8 C30B C38 100(3) . . ?
O8 C30B C31B 131(3) . . ?
C37A C30B C38 53.5(19) . . ?
C31B C30B C37A 152(4) . . ?
C31B C30B C38 126(3) . . ?
C30B C31B H31B 119.5 . . ?
C32B C31B C30B 120(3) . . ?
C32B C31B H31B 120.5 . . ?
O10 C32B C33 119(3) . . ?
O10 C32B C31B 124(3) . . ?
C32A C32B O10 68(2) . . ?
C32A C32B C33 75(2) . . ?
C32A C32B C31B 129(4) . . ?
C31B C32B C33 117(3) . . ?
O9 C37B C29 108(3) . . ?
O9 C37B C30A 56.0(17) . . ?
O9 C37B C36B 128(4) . . ?
C30A C37B C29 61(2) . . ?
C36B C37B C29 123(3) . . ?
C36B C37B C30A 163(3) . . ?
C35 C36B C36A 44.9(14) . . ?
C35 C36B H36B 117.0 . . ?
C36A C36B H36B 96.7 . . ?
C37B C36B C35 126(3) . . ?
C37B C36B C36A 128(3) . . ?
C37B C36B H36B 117.3 . . ?
C48 F25 F27B 58(3) . . ?
F25 C48 C47 117.7(19) . . ?
F25 C48 F26 126(2) . . ?
F25 C48 F27A 86(3) . . ?
F25 C48 F27B 79(4) . . ?
F26 C48 C47 116(2) . . ?
F26 C48 F27A 88(3) . . ?
F26 C48 F27B 85(3) . . ?
F27A C48 C47 101(3) . . ?
F27B C48 C47 103(3) . . ?
C48 F27B F25 43(2) . . ?
F10 C34 C35 115.2(15) . . ?
F10 C34 F12 112.6(19) . . ?
F10 C34 F11 98.0(17) . . ?
F12 C34 C35 118(2) . . ?
F12 C34 F11 110.7(17) . . ?
F11 C34 C35 98.8(15) . . ?

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 O2 N2 C7 87.1(13) . . . . ?
Ho1 O2 N2 C4 -89.2(11) . . . . ?
Ho1 O9 C30A C29 -161.4(12) . . . . ?
Ho1 O9 C30A C31A 12(3) . . . . ?
Ho1 O9 C30A C37B -124(2) . . . . ?
Ho1 O9 C37B C29 165.2(11) . . . . ?
Ho1 O9 C37B C30A 130.8(16) . . . . ?
Ho1 O9 C37B C36B -29(5) . . . . ?
Ho1 O6 C40 C41 16(2) . . . . ?
Ho1 O6 C40 C39 -163.2(9) . . . . ?
Ho1 O5 C42 C41 -17.7(19) . . . . ?
Ho1 O5 C42 C43 163.7(9) . . . . ?
Ho1 O10 C32A C33 174.3(10) . . . . ?
Ho1 O10 C32A C31A -5(3) . . . . ?
Ho1 O10 C32A C32B 125(2) . . . . ?
Ho1 O10 C32B C33 -166.4(12) . . . . ?
Ho1 O10 C32B C32A -110(2) . . . . ?
Ho1 O10 C32B C31B 13(6) . . . . ?
Ho1 O7 C35 C36A -34(3) . . . . ?
Ho1 O7 C35 C36B 55(2) . . . . ?
Ho1 O7 C35 C34 169.4(12) . . . . ?
Ho1 O8 C37A C36A 17(4) . . . . ?
Ho1 O8 C37A C38 -164.1(16) . . . . ?
Ho1 O8 C37A C30B -141(2) . . . . ?
Ho1 O8 C30B C37A 139(2) . . . . ?
Ho1 O8 C30B C38 158.6(15) . . . . ?
Ho1 O8 C30B C31B -3(7) . . . . ?
Cu2 O15 C52 C53 173.5(8) . . . . ?
Cu2 O15 C52 C51 -9.0(19) . . . . ?
Cu2 O13 C45 C44 -170.9(10) . . . . ?
Cu2 O13 C45 C46 15(2) . . . . ?
Cu2 O14 C50 C51 6(2) . . . . ?
Cu2 O14 C50 C49 179.5(14) . . . . ?
Cu2 O12 C47 C46 -13(2) . . . . ?
Cu2 O12 C47 C48 171.6(17) . . . . ?
Cu2 N3 C18 C14 -178.5(8) . . . . ?
Cu2 N3 C17 C16 178.6(10) . . . . ?
Cu3 O16 C57 C58 -180.0(9) . . . . ?
Cu3 O16 C57 C56 -2(2) . . . . ?
Cu3 O17 C55 C56 -5.2(18) . . . . ?
Cu3 O17 C55 C54 172.7(10) . . . . ?
Cu3 N4 C23 C19 -176.3(8) . . . . ?
Cu3 N4 C22 C21 176.3(12) . . . . ?
Cu1 O4 C27 C26 7.4(17) . . . . ?
Cu1 O4 C27 C28 -172.6(8) . . . . ?
Cu1 O3 C25 C26 -7.8(18) . . . . ?
Cu1 O3 C25 C24 174.0(8) . . . . ?
Cu1 O1 N1 C7 -148.1(18) . . . . ?
Cu1 O1 N1 C1 47(3) . . . . ?
F30 C44 C45 O13 52.1(18) . . . . ?
F30 C44 C45 C46 -133.3(16) . . . . ?
F29 C44 C45 O13 -65(2) . . . . ?
F29 C44 C45 C46 109.3(18) . . . . ?
F28 C44 C45 O13 170.3(17) . . . . ?
F28 C44 C45 C46 -15(2) . . . . ?
F18 C33 C32A O10 52(2) . . . . ?
F18 C33 C32A C31A -129.0(19) . . . . ?
F18 C33 C32A C32B 100(3) . . . . ?
F18 C33 C32B O10 -42(4) . . . . ?
F18 C33 C32B C32A -95(2) . . . . ?
F18 C33 C32B C31B 139(3) . . . . ?
F14 C29 C30A O9 -157.2(19) . . . . ?
F14 C29 C30A C31A 28(3) . . . . ?
F14 C29 C30A C37B 169(3) . . . . ?
F14 C29 C37B O9 -54(6) . . . . ?
F14 C29 C37B C30A -22(5) . . . . ?
F14 C29 C37B C36B 139(5) . . . . ?
F15 C29 C30A O9 -53(3) . . . . ?
F15 C29 C30A C31A 133(2) . . . . ?
F15 C29 C30A C37B -86(2) . . . . ?
F15 C29 C37B O9 80(3) . . . . ?
F15 C29 C37B C30A 112(2) . . . . ?
F15 C29 C37B C36B -87(4) . . . . ?
F16 C33 C32A O10 -77(2) . . . . ?
F16 C33 C32A C31A 102(2) . . . . ?
F16 C33 C32A C32B -29(3) . . . . ?
F16 C33 C32B O10 -150(3) . . . . ?
F16 C33 C32B C32A 156(2) . . . . ?
F16 C33 C32B C31B 30(3) . . . . ?
F17 C33 C32A O10 167.1(17) . . . . ?
F17 C33 C32A C31A -14(2) . . . . ?
F17 C33 C32A C32B -145(3) . . . . ?
F17 C33 C32B O10 100(3) . . . . ?
F17 C33 C32B C32A 47(3) . . . . ?
F17 C33 C32B C31B -80(4) . . . . ?
F13 C29 C30A O9 90(3) . . . . ?
F13 C29 C30A C31A -84(3) . . . . ?
F13 C29 C30A C37B 57(3) . . . . ?
F13 C29 C37B O9 -167(2) . . . . ?
F13 C29 C37B C30A -135(2) . . . . ?
F13 C29 C37B C36B 26(4) . . . . ?
O15 C52 C53 F31 58.1(15) . . . . ?
O15 C52 C53 F32 -59.4(16) . . . . ?
O15 C52 C53 F33 179.0(12) . . . . ?
O15 C52 C51 C50 -2(2) . . . . ?
O16 C57 C58 F38 -42.3(18) . . . . ?
O16 C57 C58 F39 73.4(15) . . . . ?
O16 C57 C58 F37 -169.0(14) . . . . ?
O16 C57 C56 C55 0(2) . . . . ?
O4 C27 C26 C25 5.0(19) . . . . ?
O4 C27 C28 F5 -161.6(12) . . . . ?
O4 C27 C28 F4 78.5(16) . . . . ?
O4 C27 C28 F6 -38.4(18) . . . . ?
O13 C45 C46 C47 5(3) . . . . ?
O3 C25 C24 F3 -171.0(13) . . . . ?
O3 C25 C24 F2 -52.4(16) . . . . ?
O3 C25 C24 F1 64.8(18) . . . . ?
O2 N2 C7 N1 178.0(9) . . . . ?
O2 N2 C7 C8 0.0(17) . . . . ?
O2 N2 C4 C6 79.6(11) . . . . ?
O2 N2 C4 C1 -162.5(9) . . . . ?
O2 N2 C4 C5 -40.1(14) . . . . ?
O9 C30A C31A C32A -3(4) . . . . ?
O9 C30A C37B C29 -142(2) . . . . ?
O9 C30A C37B C36B 108(13) . . . . ?
O9 C37B C36B C35 5(6) . . . . ?
O9 C37B C36B C36A 62(5) . . . . ?
O6 C40 C41 C42 2(2) . . . . ?
O6 C40 C39 F23 -155.6(13) . . . . ?
O6 C40 C39 F24 -41.1(18) . . . . ?
O6 C40 C39 F22 82.9(18) . . . . ?
O17 C55 C56 C57 4(2) . . . . ?
O17 C55 C54 F41 29(2) . . . . ?
O17 C55 C54 F40 148.8(15) . . . . ?
O17 C55 C54 F42 -104.0(19) . . . . ?
O5 C42 C41 C40 -1(2) . . . . ?
O5 C42 C43 F20 -85.3(18) . . . . ?
O5 C42 C43 F19 38.1(19) . . . . ?
O5 C42 C43 F21 156.1(14) . . . . ?
O14 C50 C51 C52 3(3) . . . . ?
O14 C50 C49 F34 12(4) . . . . ?
O14 C50 C49 F35B -113(2) . . . . ?
O14 C50 C49 F35A 91(2) . . . . ?
O14 C50 C49 F36 161.3(19) . . . . ?
O10 C32A C32B C33 130.6(18) . . . . ?
O10 C32A C32B C31B -117(4) . . . . ?
O7 C35 C36A C37A 14(4) . . . . ?
O7 C35 C36A C36B 103(2) . . . . ?
O7 C35 C36B C36A -125(2) . . . . ?
O7 C35 C36B C37B -14(4) . . . . ?
O7 C35 C34 F10 22(3) . . . . ?
O7 C35 C34 F12 159.4(19) . . . . ?
O7 C35 C34 F11 -81.2(19) . . . . ?
O12 C47 C48 F25 -7(5) . . . . ?
O12 C47 C48 F26 168(3) . . . . ?
O12 C47 C48 F27A -99(3) . . . . ?
O12 C47 C48 F27B 77(3) . . . . ?
O1 N1 C7 N2 -179.5(11) . . . . ?
O1 N1 C7 C8 -1.5(18) . . . . ?
O1 N1 C1 C4 -168.6(11) . . . . ?
O1 N1 C1 C3 -46.1(16) . . . . ?
O1 N1 C1 C2 74.5(14) . . . . ?
O8 C37A C36A C35 -7(4) . . . . ?
O8 C37A C36A C36B -65(3) . . . . ?
O8 C37A C38 F9 -87(3) . . . . ?
O8 C37A C38 F7 107(4) . . . . ?
O8 C37A C38 F8 -23(4) . . . . ?
O8 C37A C38 C30B 18(2) . . . . ?
O8 C37A C30B C38 -156(3) . . . . ?
O8 C37A C30B C31B 105(7) . . . . ?
O8 C30B C31B C32B 3(8) . . . . ?
N3 C18 C14 C10 176.1(10) . . . . ?
N3 C18 C14 C15 -0.6(16) . . . . ?
N3 C17 C16 C15 0(2) . . . . ?
N2 C4 C1 N1 -25.1(10) . . . . ?
N2 C4 C1 C3 -142.8(10) . . . . ?
N2 C4 C1 C2 86.3(11) . . . . ?
N4 C23 C19 C12 174.7(10) . . . . ?
N4 C23 C19 C20 -1.2(17) . . . . ?
N4 C22 C21 C20 1(2) . . . . ?
C44 C45 C46 C47 -168.9(15) . . . . ?
C29 C30A C31A C32A 170.4(19) . . . . ?
C29 C30A C37B O9 142(2) . . . . ?
C29 C30A C37B C36B -109(13) . . . . ?
C29 C37B C36B C35 169(3) . . . . ?
C29 C37B C36B C36A -134(3) . . . . ?
C18 N3 C17 C16 -0.1(17) . . . . ?
C18 C14 C15 C16 1.0(16) . . . . ?
C23 N4 C22 C21 -2(2) . . . . ?
C23 C19 C20 C21 0.7(19) . . . . ?
C9 C10 C14 C18 148.0(10) . . . . ?
C9 C10 C14 C15 -35.5(15) . . . . ?
C9 C10 C11 C12 0.5(17) . . . . ?
C9 C8 C13 C12 0.1(16) . . . . ?
C9 C8 C7 N2 -140.6(11) . . . . ?
C9 C8 C7 N1 41.7(16) . . . . ?
C10 C9 C8 C13 -2.9(16) . . . . ?
C10 C9 C8 C7 -179.3(10) . . . . ?
C10 C14 C15 C16 -175.7(10) . . . . ?
C14 C10 C11 C12 -176.9(10) . . . . ?
C8 C9 C10 C14 -180.0(9) . . . . ?
C8 C9 C10 C11 2.6(16) . . . . ?
C8 C13 C12 C19 -176.1(10) . . . . ?
C8 C13 C12 C11 3.0(16) . . . . ?
C13 C8 C7 N2 43.0(16) . . . . ?
C13 C8 C7 N1 -134.7(11) . . . . ?
C13 C12 C19 C23 -28.1(15) . . . . ?
C13 C12 C19 C20 147.6(11) . . . . ?
C13 C12 C11 C10 -3.3(16) . . . . ?
C12 C19 C20 C21 -175.1(12) . . . . ?
C7 N2 C4 C6 -97.0(11) . . . . ?
C7 N2 C4 C1 20.8(11) . . . . ?
C7 N2 C4 C5 143.2(10) . . . . ?
C7 N1 C1 C4 25.0(12) . . . . ?
C7 N1 C1 C3 147.5(11) . . . . ?
C7 N1 C1 C2 -91.9(11) . . . . ?
C7 C8 C13 C12 176.6(10) . . . . ?
C17 N3 C18 C14 0.2(16) . . . . ?
C17 C16 C15 C14 -1.0(18) . . . . ?
C27 C26 C25 O3 -5(2) . . . . ?
C27 C26 C25 C24 173.5(11) . . . . ?
C19 C12 C11 C10 175.8(10) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C26 C27 C28 F5 18.4(19) . . . . ?
C26 C27 C28 F4 -101.5(15) . . . . ?
C26 C27 C28 F6 141.6(15) . . . . ?
C26 C25 C24 F3 10.5(19) . . . . ?
C26 C25 C24 F2 129.2(13) . . . . ?
C26 C25 C24 F1 -113.7(16) . . . . ?
C11 C10 C14 C18 -34.7(15) . . . . ?
C11 C10 C14 C15 141.9(11) . . . . ?
C11 C12 C19 C23 152.9(10) . . . . ?
C11 C12 C19 C20 -31.5(16) . . . . ?
C4 N2 C7 N1 -5.5(12) . . . . ?
C4 N2 C7 C8 176.5(10) . . . . ?
C6 C4 C1 N1 87.5(11) . . . . ?
C6 C4 C1 C3 -30.2(14) . . . . ?
C6 C4 C1 C2 -161.1(10) . . . . ?
C22 N4 C23 C19 1.6(17) . . . . ?
C45 C46 C47 O12 -4(3) . . . . ?
C45 C46 C47 C48 171(2) . . . . ?
C1 N1 C7 N2 -13.3(13) . . . . ?
C1 N1 C7 C8 164.8(10) . . . . ?
C5 C4 C1 N1 -143.3(10) . . . . ?
C5 C4 C1 C3 98.9(13) . . . . ?
C5 C4 C1 C2 -31.9(14) . . . . ?
C28 C27 C26 C25 -175.0(12) . . . . ?
C41 C40 C39 F23 25(2) . . . . ?
C41 C40 C39 F24 139.7(14) . . . . ?
C41 C40 C39 F22 -96.4(19) . . . . ?
C41 C42 C43 F20 95.9(18) . . . . ?
C41 C42 C43 F19 -140.7(15) . . . . ?
C41 C42 C43 F21 -23(2) . . . . ?
C33 C32A C32B O10 -130.6(18) . . . . ?
C33 C32A C32B C31B 113(4) . . . . ?
C58 C57 C56 C55 177.7(14) . . . . ?
C53 C52 C51 C50 175.8(14) . . . . ?
C51 C50 C49 F34 -174(3) . . . . ?
C51 C50 C49 F35B 61(3) . . . . ?
C51 C50 C49 F35A -95(2) . . . . ?
C51 C50 C49 F36 -25(3) . . . . ?
C51 C52 C53 F31 -119.7(14) . . . . ?
C51 C52 C53 F32 122.9(15) . . . . ?
C51 C52 C53 F33 1.2(19) . . . . ?
C46 C47 C48 F25 177(3) . . . . ?
C46 C47 C48 F26 -8(5) . . . . ?
C46 C47 C48 F27A 85(3) . . . . ?
C46 C47 C48 F27B -99(3) . . . . ?
C56 C57 C58 F38 139.5(15) . . . . ?
C56 C57 C58 F39 -104.8(15) . . . . ?
C56 C57 C58 F37 13(2) . . . . ?
C56 C55 C54 F41 -152.5(17) . . . . ?
C56 C55 C54 F40 -33(2) . . . . ?
C56 C55 C54 F42 74(2) . . . . ?
C54 C55 C56 C57 -173.4(15) . . . . ?
C47 C48 F27B F25 -116(2) . . . . ?
C39 C40 C41 C42 -179.4(13) . . . . ?
C30A O9 C37B C29 34.4(17) . . . . ?
C30A O9 C37B C36B -159(4) . . . . ?
C30A C29 C37B O9 -32.2(17) . . . . ?
C30A C29 C37B C36B 161(4) . . . . ?
C30A C31A C32A O10 -1(3) . . . . ?
C30A C31A C32A C33 -179.4(19) . . . . ?
C30A C31A C32A C32B -92(4) . . . . ?
C30A C37B C36B C35 -91(13) . . . . ?
C30A C37B C36B C36A -34(15) . . . . ?
C43 C42 C41 C40 177.7(13) . . . . ?
C31A C30A C37B O9 -115(4) . . . . ?
C31A C30A C37B C29 103(4) . . . . ?
C31A C30A C37B C36B -7(15) . . . . ?
C31A C32A C32B O10 120(3) . . . . ?
C31A C32A C32B C33 -109(3) . . . . ?
C31A C32A C32B C31B 4(7) . . . . ?
F34 F35A F36 F35B -12(2) . . . . ?
F34 F35A F36 C49 -31.5(16) . . . . ?
F34 F35A C49 C50 -123.2(19) . . . . ?
F34 F35A C49 F35B 92(4) . . . . ?
F34 F35A C49 F36 131(2) . . . . ?
F35B F36 C49 C50 111(3) . . . . ?
F35B F36 C49 F34 -99(3) . . . . ?
F35B F36 C49 F35A -155(3) . . . . ?
F35A F34 C49 C50 93(3) . . . . ?
F35A F34 C49 F35B -138(3) . . . . ?
F35A F34 C49 F36 -53(3) . . . . ?
F35A F36 C49 C50 -94(2) . . . . ?
F35A F36 C49 F34 57(3) . . . . ?
F35A F36 C49 F35B 155(3) . . . . ?
F36 F35B C49 C50 -106(2) . . . . ?
F36 F35B C49 F34 118(3) . . . . ?
F36 F35B C49 F35A 37(4) . . . . ?
F36 F35A C49 C50 106(2) . . . . ?
F36 F35A C49 F34 -131(2) . . . . ?
F36 F35A C49 F35B -39(4) . . . . ?
C37A O8 C30B C38 20(2) . . . . ?
C37A O8 C30B C31B -142(5) . . . . ?
C37A C38 F9 F8 126(3) . . . . ?
C37A C38 F8 F9 -78(3) . . . . ?
C37A C38 C30B O8 -19(2) . . . . ?
C37A C38 C30B C31B 145(5) . . . . ?
C37A C30B C31B C32B -77(8) . . . . ?
C36A C35 C36B C37B 111(4) . . . . ?
C36A C35 C34 F10 -138(2) . . . . ?
C36A C35 C34 F12 -1(3) . . . . ?
C36A C35 C34 F11 118.7(19) . . . . ?
C36A C37A C38 F9 92(3) . . . . ?
C36A C37A C38 F7 -75(5) . . . . ?
C36A C37A C38 F8 156(3) . . . . ?
C36A C37A C38 C30B -163(3) . . . . ?
C36A C37A C30B O8 -92(9) . . . . ?
C36A C37A C30B C38 112(9) . . . . ?
C36A C37A C30B C31B 13(13) . . . . ?
C38 C37A C36A C35 175(2) . . . . ?
C38 C37A C36A C36B 116(3) . . . . ?
C38 C37A C30B O8 156(3) . . . . ?
C38 C37A C30B C31B -99(7) . . . . ?
C38 C30B C31B C32B -155(4) . . . . ?
F9 C38 C30B O8 67(4) . . . . ?
F9 C38 C30B C37A 86(3) . . . . ?
F9 C38 C30B C31B -129(4) . . . . ?
C32A O10 C32B C33 -57(2) . . . . ?
C32A O10 C32B C31B 123(5) . . . . ?
C32A C33 C32B O10 53(2) . . . . ?
C32A C33 C32B C31B -126(4) . . . . ?
F7 C38 F9 F8 -75(7) . . . . ?
F7 C38 F8 F9 146(4) . . . . ?
F7 C38 C30B O8 -135(3) . . . . ?
F7 C38 C30B C37A -116(3) . . . . ?
F7 C38 C30B C31B 29(5) . . . . ?
F8 C38 F9A F7 97(4) . . . . ?
F8 C38 F7 F9A -118(3) . . . . ?
F8 C38 C30B O8 127(3) . . . . ?
F8 C38 C30B C37A 146(3) . . . . ?
F8 C38 C30B C31B -70(5) . . . . ?
C49 C50 C51 C52 -170.0(18) . . . . ?
C49 F34 F35A F36 36.0(17) . . . . ?
C49 F35B F36 F35A -23(2) . . . . ?
C49 F35A F36 F35B 19(2) . . . . ?
C30B O8 C37A C36A 158(3) . . . . ?
C30B O8 C37A C38 -23(3) . . . . ?
C30B C37A C36A C35 71(9) . . . . ?
C30B C37A C36A C36B 12(9) . . . . ?
C30B C37A C38 F9 -105(3) . . . . ?
C30B C37A C38 F7 88(4) . . . . ?
C30B C37A C38 F8 -41(4) . . . . ?
C30B C38 F9 F8 65(3) . . . . ?
C30B C38 F8 F9 -114(3) . . . . ?
C30B C31B C32B O10 -7(6) . . . . ?
C30B C31B C32B C33 173(4) . . . . ?
C30B C31B C32B C32A 81(6) . . . . ?
C32B O10 C32A C33 49(2) . . . . ?
C32B O10 C32A C31A -130(3) . . . . ?
C32B C33 C32A O10 -48(2) . . . . ?
C32B C33 C32A C31A 131(3) . . . . ?
C37B O9 C30A C29 -37(2) . . . . ?
C37B O9 C30A C31A 136(3) . . . . ?
C37B C29 C30A O9 33.3(19) . . . . ?
C37B C29 C30A C31A -141(3) . . . . ?
C37B C30A C31A C32A 84(4) . . . . ?
C36B C35 C36A C37A -89(3) . . . . ?
C36B C35 C34 F10 138(2) . . . . ?
C36B C35 C34 F12 -84(3) . . . . ?
C36B C35 C34 F11 35(2) . . . . ?
F26 C48 F27B F25 129(2) . . . . ?
F27B F25 C48 C47 99(4) . . . . ?
F27B F25 C48 F26 -76(5) . . . . ?
C34 C35 C36A C37A 172(2) . . . . ?
C34 C35 C36A C36B -99.2(19) . . . . ?
C34 C35 C36B C36A 110.7(18) . . . . ?
C34 C35 C36B C37B -139(4) . . . . ?

_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_12
_database_code_depnum_ccdc_archive 'CCDC 1906896'
loop_
_audit_author_name
_audit_author_address
'Sun Juan' 'Nankai University'
_audit_update_record             
;
2019-06-23 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H32 Cu2 F42 N4 O17 Tb'
_chemical_formula_weight         2140.91

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.1727(2)
_cell_length_b                   16.4693(3)
_cell_length_c                   20.6836(3)
_cell_angle_alpha                75.1108(14)
_cell_angle_beta                 85.3367(13)
_cell_angle_gamma                86.9439(14)
_cell_volume                     3991.81(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120
_cell_measurement_reflns_used    32684
_cell_measurement_theta_min      3.9410
_cell_measurement_theta_max      74.1230

_exptl_crystal_description       block
_exptl_crystal_colour            purple-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_F_000             2090
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.565
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43451
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.679
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14026
_reflns_number_gt                13453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1060P)²+42.0819P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14026
_refine_ls_number_parameters     1198
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.2265
_refine_ls_wR_factor_gt          0.2251
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.24741(3) 0.48651(3) 0.27637(2) 0.03932(16) Uani 1 1 d . . . . .
Cu2 Cu -0.05827(8) -0.05341(6) 0.23102(5) 0.0333(2) Uani 1 1 d . . . . .
Cu3 Cu 0.5000 0.5000 0.0000 0.0317(3) Uani 1 2 d S . P . .
Cu1 Cu 0.5000 0.0000 0.5000 0.0346(3) Uani 1 2 d S . P . .
F23 F 0.0640(6) 0.1665(4) 0.3987(3) 0.0685(18) Uani 1 1 d . . . . .
F24 F 0.1785(5) 0.2186(4) 0.4486(3) 0.0564(15) Uani 1 1 d . . . . .
F20 F -0.0114(5) 0.3785(5) 0.1431(4) 0.077(2) Uani 1 1 d . . . . .
F19 F 0.1484(6) 0.3439(7) 0.1082(4) 0.094(3) Uani 1 1 d . . . . .
F22 F 0.0137(7) 0.2702(6) 0.4409(4) 0.105(3) Uani 1 1 d . . . . .
F21 F 0.0459(9) 0.2512(5) 0.1690(5) 0.108(3) Uani 1 1 d . . . . .
F30 F 0.0920(6) 0.0391(5) 0.0221(3) 0.077(2) Uani 1 1 d . U . . .
F29 F 0.1526(5) 0.1318(5) 0.0609(3) 0.0686(19) Uani 1 1 d . . . . .
F28 F 0.0161(7) 0.1596(7) -0.0012(4) 0.119(4) Uani 1 1 d . . . . .
F5 F 0.6285(5) -0.0568(5) 0.2697(3) 0.0663(19) Uani 1 1 d . . . . .
F31 F -0.2730(5) -0.1949(3) 0.4168(3) 0.0510(13) Uani 1 1 d . . . . .
F32 F -0.1268(5) -0.2703(4) 0.4137(3) 0.0665(17) Uani 1 1 d . . . . .
F3 F 0.8946(4) 0.0411(5) 0.3829(3) 0.075(2) Uani 1 1 d . . . . .
F2 F 0.8488(4) 0.0940(4) 0.4638(3) 0.0577(16) Uani 1 1 d . . . . .
F41 F 0.8600(5) 0.4286(5) -0.0986(3) 0.081(2) Uani 1 1 d . . . . .
F18 F -0.1526(4) 0.4383(4) 0.3260(3) 0.0562(15) Uani 1 1 d . . . . .
F38 F 0.6306(6) 0.5295(5) 0.1931(3) 0.0693(18) Uani 1 1 d . . . . .
F39 F 0.6344(6) 0.3962(5) 0.2151(3) 0.0686(18) Uani 1 1 d . . . . .
F33 F -0.2770(6) -0.3075(4) 0.3835(3) 0.0659(18) Uani 1 1 d . . . . .
F37 F 0.7841(5) 0.4623(6) 0.1876(3) 0.079(2) Uani 1 1 d . . . . .
F1 F 0.8852(5) -0.0378(5) 0.4812(5) 0.108(4) Uani 1 1 d . . . . .
F4 F 0.5000(8) 0.0332(7) 0.2683(4) 0.114(4) Uani 1 1 d . . . . .
F14 F 0.0690(8) 0.6026(8) 0.4900(8) 0.169(6) Uani 1 1 d . . . . .
F15 F 0.2318(8) 0.5798(7) 0.4899(4) 0.111(3) Uani 1 1 d . . . . .
F40 F 0.9412(9) 0.4332(7) -0.0170(6) 0.122(3) Uani 1 1 d . U . . .
F16 F -0.1766(12) 0.5648(5) 0.2773(7) 0.161(6) Uani 1 1 d . . . . .
F6 F 0.4693(9) -0.0875(9) 0.3135(5) 0.146(5) Uani 1 1 d . . . . .
F17 F -0.1806(10) 0.5330(7) 0.3783(5) 0.126(4) Uani 1 1 d . . . . .
F13 F 0.1670(11) 0.6919(6) 0.4291(5) 0.138(5) Uani 1 1 d . . . . .
F42 F 0.8651(10) 0.3314(6) -0.0131(6) 0.147(4) Uani 1 1 d . U . . .
O15 O -0.1279(4) -0.1280(3) 0.3095(2) 0.0280(11) Uani 1 1 d . . . . .
O16 O 0.5645(4) 0.4883(3) 0.0874(2) 0.0265(10) Uani 1 1 d . . . . .
O4 O 0.4950(4) -0.0294(3) 0.4155(2) 0.0264(10) Uani 1 1 d . . . . .
O13 O 0.0201(4) 0.0103(3) 0.1502(2) 0.0301(11) Uani 1 1 d . . . . .
O3 O 0.6592(4) 0.0074(3) 0.4906(2) 0.0295(11) Uani 1 1 d . . . . .
O2 O 0.4092(4) 0.4053(3) 0.3014(2) 0.0218(10) Uani 1 1 d . . . . .
O9 O 0.2126(4) 0.5341(3) 0.3728(3) 0.0279(11) Uani 1 1 d . . . . .
O6 O 0.1946(4) 0.3567(3) 0.3494(3) 0.0283(11) Uani 1 1 d . . . . .
O17 O 0.6688(4) 0.4585(3) -0.0395(2) 0.0281(11) Uani 1 1 d . . . . .
O5 O 0.1833(5) 0.4076(4) 0.2092(3) 0.0356(12) Uani 1 1 d . . . . .
O14 O -0.1455(5) -0.0973(4) 0.1737(3) 0.0444(15) Uani 1 1 d D . . . .
O11 O 0.3609(4) 0.5128(4) 0.1731(3) 0.0382(13) Uani 1 1 d . . . . .
H11A H 0.4213 0.5338 0.1775 0.057 Uiso 1 1 d R U . . .
H11B H 0.3273 0.5467 0.1422 0.057 Uiso 1 1 d R U . . .
O10 O 0.0545(4) 0.4921(3) 0.2970(3) 0.0342(12) Uani 1 1 d . U . . .
O7 O 0.3851(4) 0.5813(3) 0.2814(3) 0.0380(13) Uani 1 1 d . . . . .
O12 O -0.1657(5) 0.0569(4) 0.2304(3) 0.0391(13) Uani 1 1 d . . . . .
O1 O 0.4922(5) 0.1378(3) 0.4254(3) 0.0405(14) Uani 1 1 d . . . . .
O8 O 0.1852(5) 0.6217(4) 0.2243(3) 0.0468(16) Uani 1 1 d . U . . .
N3 N 0.0636(4) -0.0387(3) 0.2867(3) 0.0205(11) Uani 1 1 d . . . . .
N2 N 0.4451(4) 0.3434(3) 0.3487(3) 0.0205(11) Uani 1 1 d . . . . .
N4 N 0.4559(5) 0.3782(4) 0.0287(3) 0.0255(12) Uani 1 1 d . . . . .
N1 N 0.4854(5) 0.2179(4) 0.4076(3) 0.0259(12) Uani 1 1 d . . . . .
C44 C 0.0612(8) 0.1025(7) 0.0465(4) 0.051(2) Uani 1 1 d . . . . .
C29 C 0.1560(9) 0.6140(8) 0.4496(6) 0.061(3) Uani 1 1 d . . . . .
C18 C 0.1233(5) 0.0310(4) 0.2689(3) 0.0199(13) Uani 1 1 d . . . . .
H18 H 0.1058 0.0726 0.2310 0.024 Uiso 1 1 calc R U . . .
C57 C 0.6621(6) 0.4687(5) 0.1018(4) 0.0271(15) Uani 1 1 d . . . . .
C50 C -0.2020(8) -0.1638(8) 0.1917(5) 0.054(3) Uani 1 1 d . . . . .
C23 C 0.4197(5) 0.3445(4) 0.0926(3) 0.0225(14) Uani 1 1 d . . . . .
H23 H 0.4094 0.3794 0.1217 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3221(5) 0.1543(4) 0.3274(3) 0.0210(13) Uani 1 1 d . . . . .
H9 H 0.3096 0.1297 0.3731 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2774(5) 0.1202(4) 0.2808(3) 0.0203(13) Uani 1 1 d . . . . .
C14 C 0.2103(5) 0.0436(4) 0.3046(3) 0.0204(13) Uani 1 1 d . . . . .
C8 C 0.3863(5) 0.2260(4) 0.3052(3) 0.0203(13) Uani 1 1 d . . . . .
C52 C -0.1858(6) -0.1904(5) 0.3095(4) 0.0283(15) Uani 1 1 d . . . . .
C13 C 0.4076(5) 0.2608(4) 0.2364(3) 0.0239(14) Uani 1 1 d . . . . .
H13 H 0.4502 0.3081 0.2215 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3658(5) 0.2253(4) 0.1904(3) 0.0223(13) Uani 1 1 d . . . . .
C7 C 0.4353(5) 0.2629(4) 0.3523(3) 0.0208(13) Uani 1 1 d . . . . .
C17 C 0.0889(6) -0.0985(4) 0.3411(4) 0.0275(15) Uani 1 1 d . . . . .
H17 H 0.0483 -0.1471 0.3534 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5741(6) -0.0196(4) 0.3714(4) 0.0263(15) Uani 1 1 d . . . . .
C19 C 0.3968(5) 0.2591(4) 0.1175(3) 0.0233(14) Uani 1 1 d . . . . .
C26 C 0.6818(6) 0.0024(5) 0.3768(4) 0.0323(16) Uani 1 1 d . . . . .
H26 H 0.7315 0.0111 0.3393 0.039 Uiso 1 1 calc R U . . .
C11 C 0.2990(5) 0.1554(4) 0.2130(3) 0.0215(13) Uani 1 1 d . . . . .
H11 H 0.2689 0.1324 0.1820 0.026 Uiso 1 1 calc R U . . .
C16 C 0.1732(6) -0.0907(5) 0.3798(4) 0.0296(16) Uani 1 1 d . . . . .
H16 H 0.1885 -0.1334 0.4174 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4936(6) 0.3591(5) 0.4083(3) 0.0256(15) Uani 1 1 d . . . . .
C25 C 0.7154(6) 0.0112(5) 0.4357(4) 0.0286(15) Uani 1 1 d . . . . .
C6 C 0.3956(6) 0.3761(5) 0.4554(4) 0.0339(17) Uani 1 1 d . . . . .
H6A H 0.3543 0.4251 0.4331 0.051 Uiso 1 1 calc R U . . .
H6B H 0.4225 0.3851 0.4952 0.051 Uiso 1 1 calc R U . . .
H6C H 0.3489 0.3286 0.4672 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2344(6) -0.0196(4) 0.3624(3) 0.0258(14) Uani 1 1 d . . . . .
H15 H 0.2908 -0.0133 0.3884 0.031 Uiso 1 1 calc R U . . .
C40 C 0.1306(6) 0.3025(5) 0.3433(4) 0.0334(17) Uani 1 1 d . . . . .
C22 C 0.4659(7) 0.3281(5) -0.0135(4) 0.0354(17) Uani 1 1 d . . . . .
H22 H 0.4911 0.3508 -0.0578 0.043 Uiso 1 1 calc R U . . .
C45 C -0.0161(7) 0.0764(6) 0.1105(4) 0.0361(18) Uani 1 1 d . . . . .
C1 C 0.5544(6) 0.2728(5) 0.4348(4) 0.0269(15) Uani 1 1 d . . . . .
C5 C 0.5682(7) 0.4339(5) 0.3865(4) 0.0367(18) Uani 1 1 d . . . . .
H5A H 0.6228 0.4247 0.3528 0.055 Uiso 1 1 calc R U . . .
H5B H 0.6040 0.4404 0.4245 0.055 Uiso 1 1 calc R U . . .
H5C H 0.5249 0.4839 0.3686 0.055 Uiso 1 1 calc R U . . .
C28 C 0.5448(7) -0.0350(7) 0.3057(5) 0.045(2) Uani 1 1 d . . . . .
C20 C 0.4068(6) 0.2092(5) 0.0722(4) 0.0312(16) Uani 1 1 d . . . . .
H20 H 0.3911 0.1525 0.0863 0.037 Uiso 1 1 calc R U . . .
C55 C 0.7477(6) 0.4422(5) -0.0035(4) 0.0293(15) Uani 1 1 d . . . . .
C42 C 0.1209(6) 0.3470(6) 0.2218(4) 0.0373(19) Uani 1 1 d . . . . .
C3 C 0.5557(7) 0.2408(5) 0.5107(4) 0.0362(18) Uani 1 1 d . . . . .
H3A H 0.4814 0.2382 0.5304 0.054 Uiso 1 1 calc R U . . .
H3B H 0.5963 0.2782 0.5278 0.054 Uiso 1 1 calc R U . . .
H3C H 0.5903 0.1856 0.5217 0.054 Uiso 1 1 calc R U . . .
C41 C 0.0900(6) 0.2949(5) 0.2841(5) 0.0393(19) Uani 1 1 d . . . . .
H41 H 0.0403 0.2531 0.2864 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8381(6) 0.0263(5) 0.4401(4) 0.0380(19) Uani 1 1 d . . . . .
C33 C -0.1320(7) 0.5159(6) 0.3256(5) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.6708(6) 0.2682(5) 0.4015(5) 0.0382(18) Uani 1 1 d . . . . .
H2A H 0.6960 0.2105 0.4092 0.057 Uiso 1 1 calc R U . . .
H2B H 0.7197 0.2984 0.4203 0.057 Uiso 1 1 calc R U . . .
H2C H 0.6696 0.2928 0.3541 0.057 Uiso 1 1 calc R U . . .
C58 C 0.6809(7) 0.4642(7) 0.1748(4) 0.043(2) Uani 1 1 d . . . . .
C53 C -0.2160(7) -0.2419(5) 0.3812(4) 0.0384(19) Uani 1 1 d . . . . .
C51 C -0.2212(6) -0.2133(6) 0.2567(4) 0.041(2) Uani 1 1 d . . . . .
H51 H -0.2589 -0.2629 0.2640 0.049 Uiso 1 1 calc R U . . .
C46 C -0.1067(8) 0.1265(6) 0.1176(5) 0.050(2) Uani 1 1 d . . . . .
H46 H -0.1257 0.1700 0.0813 0.061 Uiso 1 1 calc R U . . .
C56 C 0.7518(6) 0.4469(6) 0.0629(4) 0.0362(18) Uani 1 1 d . . . . .
H56 H 0.8190 0.4347 0.0822 0.043 Uiso 1 1 calc R U . . .
C54 C 0.8508(7) 0.4055(7) -0.0353(4) 0.048(2) Uani 1 1 d . . . . .
C21 C 0.4405(8) 0.2450(5) 0.0058(4) 0.0395(19) Uani 1 1 d . . . . .
H21 H 0.4457 0.2129 -0.0253 0.047 Uiso 1 1 calc R U . . .
C47 C -0.1727(8) 0.1144(6) 0.1787(5) 0.047(2) Uani 1 1 d . U . . .
C39 C 0.0958(8) 0.2398(6) 0.4091(5) 0.048(2) Uani 1 1 d . . . . .
C30A C 0.1303(10) 0.5603(8) 0.4014(6) 0.018(2) Uani 0.5 1 d . . P A -1
C35 C 0.3836(9) 0.6550(6) 0.2814(6) 0.057(3) Uani 1 1 d . . . . .
C43 C 0.0751(8) 0.3304(7) 0.1601(5) 0.051(2) Uani 1 1 d . . . . .
C31A C 0.0238(10) 0.5586(9) 0.3907(7) 0.025(3) Uani 0.5 1 d D . P A -1
H31A H -0.0303 0.5807 0.4165 0.030 Uiso 0.5 1 calc R U P A -1
F34 F -0.2485(9) -0.1450(8) 0.0790(4) 0.123(3) Uani 1 1 d D U . . .
F35B F -0.3728(16) -0.1688(12) 0.1443(10) 0.103(5) Uani 0.5 1 d . U P B -1
F35A F -0.1628(19) -0.2479(14) 0.1115(11) 0.121(6) Uani 0.5 1 d . U P B 1
F36 F -0.2959(12) -0.2604(9) 0.1511(7) 0.152(4) Uani 1 1 d . U . B 1
C37A C 0.2218(14) 0.6980(10) 0.2257(8) 0.035(3) Uani 0.5 1 d . U P A -1
C36A C 0.3142(15) 0.7195(10) 0.2486(9) 0.042(4) Uani 0.5 1 d . U P A -1
H36A H 0.3306 0.7756 0.2427 0.050 Uiso 0.5 1 calc R U P A -1
C38 C 0.1381(18) 0.7712(14) 0.1967(11) 0.113(6) Uani 1 1 d . U . . .
F9 F 0.1558(13) 0.7724(10) 0.1315(8) 0.078(5) Uani 0.52(2) 1 d . U P A 1
F9A F 0.1818(16) 0.8469(10) 0.1891(9) 0.092(6) Uani 0.48(2) 1 d . U P A 2
C32A C -0.0071(10) 0.5206(7) 0.3364(6) 0.015(2) Uani 0.5 1 d D U P A -1
F7 F 0.0646(8) 0.7848(7) 0.2303(5) 0.124(4) Uani 1 1 d . . . . .
F8 F 0.058(2) 0.7550(8) 0.1496(9) 0.229(10) Uani 1 1 d . . . . .
C49 C -0.2535(12) -0.1887(11) 0.1349(7) 0.091(4) Uani 1 1 d . U . . .
C30B C 0.088(3) 0.6539(15) 0.2193(12) 0.084(9) Uani 0.5 1 d . . P A 1
C31B C -0.0157(18) 0.6258(17) 0.2490(16) 0.082(8) Uani 0.5 1 d . . P A 1
H31B H -0.0779 0.6614 0.2419 0.098 Uiso 0.5 1 calc R U P A 1
C32B C -0.025(2) 0.5402(15) 0.2909(13) 0.066(6) Uani 0.5 1 d . U P A 1
C37B C 0.2230(17) 0.6043(17) 0.3809(11) 0.060(6) Uani 0.5 1 d . . P A 1
C36B C 0.294(2) 0.6662(16) 0.3410(12) 0.069(6) Uani 0.5 1 d . . P A 1
H36B H 0.2883 0.7188 0.3500 0.083 Uiso 0.5 1 calc R U P A 1
F25 F -0.3174(11) 0.1732(7) 0.2365(6) 0.163(6) Uani 1 1 d . . . . .
F26 F -0.2633(15) 0.2454(8) 0.1380(7) 0.212(9) Uani 1 1 d . . . . .
C48 C -0.2638(13) 0.1832(11) 0.1842(10) 0.104(6) Uani 1 1 d . U . . .
F27A F -0.3544(15) 0.1577(15) 0.1549(12) 0.129(7) Uani 0.5 1 d . U P C 1
F27B F -0.208(3) 0.238(2) 0.2189(19) 0.179(11) Uani 0.5 1 d . U P C 2
F10 F 0.5802(7) 0.6488(6) 0.2846(5) 0.100(3) Uani 1 1 d . . . . .
F12 F 0.5036(12) 0.7624(7) 0.2858(12) 0.226(10) Uani 1 1 d . . . . .
C34 C 0.4950(16) 0.6917(12) 0.2925(13) 0.128(8) Uani 1 1 d . . . . .
F11 F 0.4860(12) 0.6603(15) 0.3692(10) 0.224(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O9 2.324(5) . ?
Tb1 O8 2.326(6) . ?
Tb1 O5 2.333(5) . ?
Tb1 O2 2.338(4) . ?
Tb1 O10 2.353(5) . ?
Tb1 O6 2.365(5) . ?
Tb1 O7 2.377(5) . ?
Tb1 O11 2.402(5) . ?
Cu2 O15 1.930(5) . ?
Cu2 O13 1.936(5) . ?
Cu2 O14 1.945(5) . ?
Cu2 N3 2.011(5) . ?
Cu2 O12 2.180(6) . ?
Cu3 O16 1.989(5) 2_665 ?
Cu3 O16 1.989(5) . ?
Cu3 N4 2.028(6) . ?
Cu3 N4 2.028(6) 2_665 ?
Cu3 O17 2.285(5) . ?
Cu3 O17 2.285(5) 2_665 ?
Cu1 O4 1.937(5) 2_656 ?
Cu1 O4 1.937(5) . ?
Cu1 O3 1.939(5) . ?
Cu1 O3 1.939(5) 2_656 ?
Cu1 O1 2.397(5) . ?
Cu1 O1 2.397(5) 2_656 ?
F23 C39 1.361(11) . ?
F24 C39 1.323(12) . ?
F20 C43 1.300(11) . ?
F19 C43 1.320(13) . ?
F22 C39 1.300(12) . ?
F21 C43 1.333(13) . ?
F30 C44 1.298(13) . ?
F29 C44 1.321(11) . ?
F28 C44 1.310(12) . ?
F5 C28 1.303(10) . ?
F31 C53 1.333(11) . ?
F32 C53 1.324(10) . ?
F3 C24 1.292(10) . ?
F2 C24 1.344(10) . ?
F41 C54 1.262(10) . ?
F18 C33 1.313(11) . ?
F38 C58 1.333(11) . ?
F39 C58 1.335(12) . ?
F33 C53 1.332(10) . ?
F37 C58 1.301(10) . ?
F1 C24 1.312(11) . ?
F4 C28 1.310(13) . ?
F14 C29 1.285(16) . ?
F15 C29 1.301(14) . ?
F40 C54 1.331(14) . ?
F16 C33 1.252(13) . ?
F16 C32B 1.90(3) . ?
F6 C28 1.268(12) . ?
F17 C33 1.286(12) . ?
F13 C29 1.255(15) . ?
F42 C54 1.198(13) . ?
O15 C52 1.276(9) . ?
O16 C57 1.254(9) . ?
O4 C27 1.258(9) . ?
O13 C45 1.266(10) . ?
O3 C25 1.266(9) . ?
O2 N2 1.303(7) . ?
O9 C37B 1.22(3) . ?
O9 C30A 1.237(14) . ?
O6 C40 1.252(9) . ?
O17 C55 1.240(9) . ?
O5 C42 1.248(11) . ?
O14 C50 1.280(11) . ?
O11 H11A 0.8506 . ?
O11 H11B 0.8502 . ?
O10 C32B 1.21(2) . ?
O10 C32A 1.228(13) . ?
O7 C35 1.213(11) . ?
O12 C47 1.238(11) . ?
O1 N1 1.274(8) . ?
O8 C30B 1.27(4) . ?
O8 C37A 1.364(18) . ?
N3 C17 1.337(9) . ?
N3 C18 1.345(8) . ?
N2 C7 1.318(9) . ?
N2 C4 1.495(8) . ?
N4 C22 1.342(10) . ?
N4 C23 1.344(9) . ?
N1 C7 1.363(9) . ?
N1 C1 1.504(9) . ?
C44 C45 1.539(11) . ?
C29 C30A 1.550(15) . ?
C29 C37B 1.62(2) . ?
C18 C14 1.392(9) . ?
C18 H18 0.9300 . ?
C57 C56 1.390(11) . ?
C57 C58 1.529(11) . ?
C50 C51 1.390(13) . ?
C50 C49 1.529(16) . ?
C23 C19 1.403(10) . ?
C23 H23 0.9300 . ?
C9 C10 1.392(9) . ?
C9 C8 1.406(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(9) . ?
C10 C14 1.492(9) . ?
C14 C15 1.410(9) . ?
C8 C13 1.400(9) . ?
C8 C7 1.454(9) . ?
C52 C51 1.351(12) . ?
C52 C53 1.534(10) . ?
C13 C12 1.378(10) . ?
C13 H13 0.9300 . ?
C12 C11 1.403(9) . ?
C12 C19 1.491(9) . ?
C17 C16 1.382(10) . ?
C17 H17 0.9300 . ?
C27 C26 1.399(11) . ?
C27 C28 1.518(11) . ?
C19 C20 1.390(10) . ?
C26 C25 1.360(11) . ?
C26 H26 0.9300 . ?
C11 H11 0.9300 . ?
C16 C15 1.374(10) . ?
C16 H16 0.9300 . ?
C4 C5 1.521(9) . ?
C4 C6 1.538(11) . ?
C4 C1 1.556(10) . ?
C25 C24 1.542(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C15 H15 0.9300 . ?
C40 C41 1.395(12) . ?
C40 C39 1.526(13) . ?
C22 C21 1.368(12) . ?
C22 H22 0.9300 . ?
C45 C46 1.363(13) . ?
C1 C3 1.523(10) . ?
C1 C2 1.531(11) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C20 C21 1.385(11) . ?
C20 H20 0.9300 . ?
C55 C56 1.400(11) . ?
C55 C54 1.537(11) . ?
C42 C41 1.387(13) . ?
C42 C43 1.525(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C41 H41 0.9300 . ?
C33 C32B 1.46(3) . ?
C33 C32A 1.563(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C51 H51 0.9300 . ?
C46 C47 1.415(14) . ?
C46 H46 0.9300 . ?
C56 H56 0.9300 . ?
C21 H21 0.9300 . ?
C47 C48 1.561(17) . ?
C30A C31A 1.335(18) . ?
C30A C37B 1.35(3) . ?
C35 C36A 1.39(2) . ?
C35 C34 1.57(2) . ?
C35 C36B 1.62(3) . ?
C31A C32A 1.500(9) . ?
C31A H31A 0.9300 . ?
F34 C49 1.193(16) . ?
F35B C49 1.48(2) . ?
F35B F36 1.71(2) . ?
F35A C49 1.56(3) . ?
F35A F36 1.75(3) . ?
F36 C49 1.268(18) . ?
C37A C36A 1.35(3) . ?
C37A C38 1.56(3) . ?
C37A C30B 1.84(4) . ?
C36A C36B 1.89(3) . ?
C36A H36A 0.9300 . ?
C38 F7 1.14(2) . ?
C38 F9 1.34(3) . ?
C38 F9A 1.35(3) . ?
C38 F8 1.51(3) . ?
C38 C30B 1.98(3) . ?
F9 F8 1.25(3) . ?
C32A C32B 0.95(3) . ?
C30B C31B 1.41(4) . ?
C31B C32B 1.46(3) . ?
C31B H31B 0.9300 . ?
C37B C36B 1.42(3) . ?
C36B H36B 0.9300 . ?
F25 C48 1.194(19) . ?
F25 F27B 1.71(4) . ?
F26 C48 1.209(18) . ?
C48 F27A 1.43(3) . ?
C48 F27B 1.51(4) . ?
F10 C34 1.247(18) . ?
F12 C34 1.147(19) . ?
C34 F11 1.53(3) . ?

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
O9 Tb1 O8 82.8(2) . . ?
O9 Tb1 O5 145.88(19) . . ?
O8 Tb1 O5 102.0(2) . . ?
O9 Tb1 O2 100.80(17) . . ?
O8 Tb1 O2 141.9(2) . . ?
O5 Tb1 O2 95.76(17) . . ?
O9 Tb1 O10 73.49(18) . . ?
O8 Tb1 O10 72.6(2) . . ?
O5 Tb1 O10 75.87(19) . . ?
O2 Tb1 O10 145.17(17) . . ?
O9 Tb1 O6 82.88(18) . . ?
O8 Tb1 O6 144.36(19) . . ?
O5 Tb1 O6 73.68(19) . . ?
O2 Tb1 O6 73.10(16) . . ?
O10 Tb1 O6 72.10(18) . . ?
O9 Tb1 O7 70.46(18) . . ?
O8 Tb1 O7 72.0(2) . . ?
O5 Tb1 O7 143.4(2) . . ?
O2 Tb1 O7 73.59(18) . . ?
O10 Tb1 O7 131.71(19) . . ?
O6 Tb1 O7 131.88(19) . . ?
O9 Tb1 O11 141.5(2) . . ?
O8 Tb1 O11 79.3(2) . . ?
O5 Tb1 O11 71.8(2) . . ?
O2 Tb1 O11 74.60(17) . . ?
O10 Tb1 O11 131.01(18) . . ?
O6 Tb1 O11 129.18(19) . . ?
O7 Tb1 O11 71.7(2) . . ?
O15 Cu2 O13 173.5(2) . . ?
O15 Cu2 O14 90.3(2) . . ?
O13 Cu2 O14 87.6(2) . . ?
O15 Cu2 N3 89.1(2) . . ?
O13 Cu2 N3 90.9(2) . . ?
O14 Cu2 N3 161.8(3) . . ?
O15 Cu2 O12 97.5(2) . . ?
O13 Cu2 O12 88.7(2) . . ?
O14 Cu2 O12 95.2(3) . . ?
N3 Cu2 O12 102.9(2) . . ?
O16 Cu3 O16 180.0(2) 2_665 . ?
O16 Cu3 N4 89.4(2) 2_665 . ?
O16 Cu3 N4 90.6(2) . . ?
O16 Cu3 N4 90.6(2) 2_665 2_665 ?
O16 Cu3 N4 89.4(2) . 2_665 ?
N4 Cu3 N4 180.0 . 2_665 ?
O16 Cu3 O17 92.38(18) 2_665 . ?
O16 Cu3 O17 87.62(18) . . ?
N4 Cu3 O17 89.6(2) . . ?
N4 Cu3 O17 90.4(2) 2_665 . ?
O16 Cu3 O17 87.62(18) 2_665 2_665 ?
O16 Cu3 O17 92.38(18) . 2_665 ?
N4 Cu3 O17 90.4(2) . 2_665 ?
N4 Cu3 O17 89.6(2) 2_665 2_665 ?
O17 Cu3 O17 180.0 . 2_665 ?
O4 Cu1 O4 180.0 2_656 . ?
O4 Cu1 O3 87.1(2) 2_656 . ?
O4 Cu1 O3 92.9(2) . . ?
O4 Cu1 O3 92.9(2) 2_656 2_656 ?
O4 Cu1 O3 87.1(2) . 2_656 ?
O3 Cu1 O3 180.0 . 2_656 ?
O4 Cu1 O1 99.8(2) 2_656 . ?
O4 Cu1 O1 80.2(2) . . ?
O3 Cu1 O1 87.3(2) . . ?
O3 Cu1 O1 92.7(2) 2_656 . ?
O4 Cu1 O1 80.2(2) 2_656 2_656 ?
O4 Cu1 O1 99.8(2) . 2_656 ?
O3 Cu1 O1 92.7(2) . 2_656 ?
O3 Cu1 O1 87.3(2) 2_656 2_656 ?
O1 Cu1 O1 180.0 . 2_656 ?
C33 F16 C32B 50.3(10) . . ?
C52 O15 Cu2 125.6(5) . . ?
C57 O16 Cu3 128.0(5) . . ?
C27 O4 Cu1 123.4(5) . . ?
C45 O13 Cu2 125.8(5) . . ?
C25 O3 Cu1 123.0(5) . . ?
N2 O2 Tb1 138.9(4) . . ?
C37B O9 C30A 66.7(12) . . ?
C37B O9 Tb1 129.4(11) . . ?
C30A O9 Tb1 135.5(7) . . ?
C40 O6 Tb1 131.8(5) . . ?
C55 O17 Cu3 121.3(5) . . ?
C42 O5 Tb1 132.3(5) . . ?
C50 O14 Cu2 126.1(6) . . ?
Tb1 O11 H11A 110.4 . . ?
Tb1 O11 H11B 109.9 . . ?
H11A O11 H11B 109.1 . . ?
C32B O10 C32A 46.0(13) . . ?
C32B O10 Tb1 142.4(12) . . ?
C32A O10 Tb1 133.2(6) . . ?
C35 O7 Tb1 134.0(7) . . ?
C47 O12 Cu2 120.8(6) . . ?
N1 O1 Cu1 157.7(5) . . ?
C30B O8 C37A 88.8(14) . . ?
C30B O8 Tb1 130.8(12) . . ?
C37A O8 Tb1 130.5(8) . . ?
C17 N3 C18 118.6(6) . . ?
C17 N3 Cu2 120.9(5) . . ?
C18 N3 Cu2 120.5(4) . . ?
O2 N2 C7 125.1(5) . . ?
O2 N2 C4 121.1(5) . . ?
C7 N2 C4 113.5(5) . . ?
C22 N4 C23 118.0(6) . . ?
C22 N4 Cu3 122.2(5) . . ?
C23 N4 Cu3 119.7(5) . . ?
O1 N1 C7 124.0(6) . . ?
O1 N1 C1 123.1(6) . . ?
C7 N1 C1 111.3(5) . . ?
F30 C44 F28 107.2(9) . . ?
F30 C44 F29 105.9(9) . . ?
F28 C44 F29 109.0(9) . . ?
F30 C44 C45 112.1(8) . . ?
F28 C44 C45 112.8(9) . . ?
F29 C44 C45 109.6(7) . . ?
F13 C29 F14 106.9(11) . . ?
F13 C29 F15 110.7(12) . . ?
F14 C29 F15 101.1(12) . . ?
F13 C29 C30A 121.5(11) . . ?
F14 C29 C30A 100.5(12) . . ?
F15 C29 C30A 113.3(10) . . ?
F13 C29 C37B 88.1(13) . . ?
F14 C29 C37B 150.4(14) . . ?
F15 C29 C37B 96.9(11) . . ?
C30A C29 C37B 50.5(10) . . ?
N3 C18 C14 123.0(6) . . ?
N3 C18 H18 118.5 . . ?
C14 C18 H18 118.5 . . ?
O16 C57 C56 130.0(7) . . ?
O16 C57 C58 113.3(6) . . ?
C56 C57 C58 116.7(6) . . ?
O14 C50 C51 126.5(8) . . ?
O14 C50 C49 115.1(9) . . ?
C51 C50 C49 118.3(9) . . ?
N4 C23 C19 122.9(7) . . ?
N4 C23 H23 118.5 . . ?
C19 C23 H23 118.5 . . ?
C10 C9 C8 119.7(6) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 C14 120.5(6) . . ?
C9 C10 C14 119.5(6) . . ?
C18 C14 C15 117.6(6) . . ?
C18 C14 C10 120.8(6) . . ?
C15 C14 C10 121.5(6) . . ?
C13 C8 C9 119.7(6) . . ?
C13 C8 C7 119.0(6) . . ?
C9 C8 C7 121.3(6) . . ?
O15 C52 C51 128.8(7) . . ?
O15 C52 C53 111.2(7) . . ?
C51 C52 C53 120.0(7) . . ?
C12 C13 C8 120.4(6) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C13 C12 C11 119.5(6) . . ?
C13 C12 C19 119.6(6) . . ?
C11 C12 C19 120.8(6) . . ?
N2 C7 N1 107.7(6) . . ?
N2 C7 C8 127.8(6) . . ?
N1 C7 C8 124.4(6) . . ?
N3 C17 C16 122.2(6) . . ?
N3 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
O4 C27 C26 127.9(7) . . ?
O4 C27 C28 113.5(6) . . ?
C26 C27 C28 118.7(7) . . ?
C20 C19 C23 117.5(6) . . ?
C20 C19 C12 123.0(6) . . ?
C23 C19 C12 119.5(6) . . ?
C25 C26 C27 121.5(7) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C10 C11 C12 120.7(6) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C15 C16 C17 119.9(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
N2 C4 C5 110.2(6) . . ?
N2 C4 C6 106.2(5) . . ?
C5 C4 C6 111.3(7) . . ?
N2 C4 C1 99.9(5) . . ?
C5 C4 C1 114.8(6) . . ?
C6 C4 C1 113.5(6) . . ?
O3 C25 C26 128.9(7) . . ?
O3 C25 C24 112.4(7) . . ?
C26 C25 C24 118.7(7) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C15 C14 118.8(6) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
O6 C40 C41 126.9(8) . . ?
O6 C40 C39 114.2(7) . . ?
C41 C40 C39 118.9(7) . . ?
N4 C22 C21 122.8(7) . . ?
N4 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
O13 C45 C46 130.2(7) . . ?
O13 C45 C44 111.3(8) . . ?
C46 C45 C44 118.4(8) . . ?
N1 C1 C3 110.2(6) . . ?
N1 C1 C2 106.3(6) . . ?
C3 C1 C2 110.5(6) . . ?
N1 C1 C4 99.6(5) . . ?
C3 C1 C4 116.3(7) . . ?
C2 C1 C4 113.0(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F6 C28 F5 109.7(9) . . ?
F6 C28 F4 102.4(10) . . ?
F5 C28 F4 106.5(9) . . ?
F6 C28 C27 112.8(8) . . ?
F5 C28 C27 114.3(7) . . ?
F4 C28 C27 110.3(8) . . ?
C21 C20 C19 119.2(7) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
O17 C55 C56 128.6(7) . . ?
O17 C55 C54 114.3(7) . . ?
C56 C55 C54 116.9(7) . . ?
O5 C42 C41 127.7(7) . . ?
O5 C42 C43 114.2(8) . . ?
C41 C42 C43 118.1(8) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C42 C41 C40 122.7(7) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
F3 C24 F1 108.3(8) . . ?
F3 C24 F2 105.8(7) . . ?
F1 C24 F2 107.0(8) . . ?
F3 C24 C25 113.7(7) . . ?
F1 C24 C25 111.2(7) . . ?
F2 C24 C25 110.5(6) . . ?
F16 C33 F17 105.1(11) . . ?
F16 C33 F18 108.6(9) . . ?
F17 C33 F18 108.9(9) . . ?
F16 C33 C32B 88.5(14) . . ?
F17 C33 C32B 130.6(14) . . ?
F18 C33 C32B 111.0(11) . . ?
F16 C33 C32A 121.7(11) . . ?
F17 C33 C32A 103.0(9) . . ?
F18 C33 C32A 108.8(8) . . ?
C32B C33 C32A 36.4(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
F37 C58 F38 108.0(8) . . ?
F37 C58 F39 108.1(8) . . ?
F38 C58 F39 105.6(7) . . ?
F37 C58 C57 114.6(7) . . ?
F38 C58 C57 110.4(7) . . ?
F39 C58 C57 109.9(7) . . ?
F32 C53 F33 107.9(7) . . ?
F32 C53 F31 106.0(8) . . ?
F33 C53 F31 107.0(7) . . ?
F32 C53 C52 111.3(7) . . ?
F33 C53 C52 113.1(7) . . ?
F31 C53 C52 111.1(7) . . ?
C52 C51 C50 120.8(8) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C45 C46 C47 122.0(8) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C57 C56 C55 124.4(7) . . ?
C57 C56 H56 117.8 . . ?
C55 C56 H56 117.8 . . ?
F42 C54 F41 113.7(10) . . ?
F42 C54 F40 100.1(10) . . ?
F41 C54 F40 103.9(10) . . ?
F42 C54 C55 113.7(9) . . ?
F41 C54 C55 114.1(7) . . ?
F40 C54 C55 109.8(9) . . ?
C22 C21 C20 119.5(7) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
O12 C47 C46 128.4(9) . . ?
O12 C47 C48 114.3(10) . . ?
C46 C47 C48 117.3(10) . . ?
F22 C39 F24 109.2(9) . . ?
F22 C39 F23 107.8(8) . . ?
F24 C39 F23 105.5(9) . . ?
F22 C39 C40 111.0(9) . . ?
F24 C39 C40 111.5(7) . . ?
F23 C39 C40 111.6(8) . . ?
O9 C30A C31A 129.7(11) . . ?
O9 C30A C37B 56.2(12) . . ?
C31A C30A C37B 143.6(15) . . ?
O9 C30A C29 114.5(10) . . ?
C31A C30A C29 115.1(11) . . ?
C37B C30A C29 67.4(12) . . ?
O7 C35 C36A 128.1(12) . . ?
O7 C35 C34 117.0(10) . . ?
C36A C35 C34 109.9(13) . . ?
O7 C35 C36B 106.4(12) . . ?
C36A C35 C36B 77.3(13) . . ?
C34 C35 C36B 108.1(13) . . ?
F20 C43 F19 108.1(9) . . ?
F20 C43 F21 107.3(9) . . ?
F19 C43 F21 105.0(9) . . ?
F20 C43 C42 110.8(7) . . ?
F19 C43 C42 111.9(8) . . ?
F21 C43 C42 113.4(9) . . ?
C30A C31A C32A 118.8(11) . . ?
C30A C31A H31A 120.6 . . ?
C32A C31A H31A 120.6 . . ?
C49 F35B F36 46.1(9) . . ?
C49 F35A F36 44.5(9) . . ?
C49 F36 F35B 57.2(11) . . ?
C49 F36 F35A 59.8(12) . . ?
F35B F36 F35A 114.6(13) . . ?
C36A C37A O8 131.4(14) . . ?
C36A C37A C38 116.7(16) . . ?
O8 C37A C38 111.9(15) . . ?
C36A C37A C30B 164.0(15) . . ?
O8 C37A C30B 43.5(10) . . ?
C38 C37A C30B 70.6(14) . . ?
C37A C36A C35 117.7(14) . . ?
C37A C36A C36B 101.1(14) . . ?
C35 C36A C36B 56.8(11) . . ?
C37A C36A H36A 121.1 . . ?
C35 C36A H36A 121.1 . . ?
C36B C36A H36A 110.1 . . ?
F7 C38 F9 135(2) . . ?
F7 C38 F9A 94(2) . . ?
F7 C38 F8 88.3(18) . . ?
F9 C38 F8 51.3(12) . . ?
F9A C38 F8 122.7(18) . . ?
F7 C38 C37A 119.0(18) . . ?
F9 C38 C37A 98.4(17) . . ?
F8 C38 C37A 117.1(18) . . ?
F7 C38 C30B 86.6(16) . . ?
F9 C38 C30B 91.6(16) . . ?
F8 C38 C30B 65.9(14) . . ?
C37A C38 C30B 61.3(15) . . ?
F8 F9 C38 71.4(16) . . ?
C32B C32A O10 65.8(16) . . ?
C32B C32A C31A 136.9(19) . . ?
O10 C32A C31A 128.1(10) . . ?
C32B C32A C33 66.1(17) . . ?
O10 C32A C33 113.2(8) . . ?
C31A C32A C33 118.8(10) . . ?
F9 F8 C38 57.3(18) . . ?
F34 C49 F36 123.2(14) . . ?
F34 C49 F35B 91.8(15) . . ?
F36 C49 F35B 76.7(11) . . ?
F34 C49 C50 121.7(11) . . ?
F36 C49 C50 115.0(13) . . ?
F35B C49 C50 104.8(14) . . ?
F34 C49 F35A 88.2(14) . . ?
F36 C49 F35A 75.6(14) . . ?
F35B C49 F35A 146.8(15) . . ?
C50 C49 F35A 103.3(14) . . ?
O8 C30B C31B 133(2) . . ?
O8 C30B C37A 47.7(13) . . ?
C31B C30B C37A 149(2) . . ?
O8 C30B C38 94.0(19) . . ?
C31B C30B C38 126(2) . . ?
C37A C30B C38 48.1(10) . . ?
C30B C31B C32B 119(2) . . ?
C30B C31B H31B 120.4 . . ?
C32B C31B H31B 120.4 . . ?
C32A C32B O10 68.2(18) . . ?
C32A C32B C31B 127(3) . . ?
O10 C32B C31B 121(2) . . ?
C32A C32B C33 77.5(18) . . ?
O10 C32B C33 121.8(19) . . ?
C31B C32B C33 117.4(19) . . ?
C32A C32B F16 115(2) . . ?
O10 C32B F16 151.0(19) . . ?
C31B C32B F16 81.4(15) . . ?
C33 C32B F16 41.2(9) . . ?
O9 C37B C30A 57.1(12) . . ?
O9 C37B C36B 126(2) . . ?
C30A C37B C36B 159(2) . . ?
O9 C37B C29 110.7(17) . . ?
C30A C37B C29 62.1(11) . . ?
C36B C37B C29 123(2) . . ?
C37B C36B C35 127(2) . . ?
C37B C36B C36A 135.2(19) . . ?
C35 C36B C36A 45.9(9) . . ?
C37B C36B H36B 116.6 . . ?
C35 C36B H36B 116.6 . . ?
C36A C36B H36B 89.1 . . ?
C48 F25 F27B 59.5(15) . . ?
F25 C48 F26 126.8(15) . . ?
F25 C48 F27A 90.0(16) . . ?
F26 C48 F27A 86.3(18) . . ?
F25 C48 F27B 78(2) . . ?
F26 C48 F27B 84(2) . . ?
F25 C48 C47 116.7(12) . . ?
F26 C48 C47 115.9(14) . . ?
F27A C48 C47 102.7(16) . . ?
F27B C48 C47 102.7(17) . . ?
C48 F27B F25 43.0(13) . . ?
F12 C34 F10 117.8(19) . . ?
F12 C34 F11 100.9(18) . . ?
F10 C34 F11 94.9(19) . . ?
F12 C34 C35 121.3(18) . . ?
F10 C34 C35 116.0(10) . . ?
F11 C34 C35 96.0(15) . . ?

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 O2 N2 C7 87.0(8) . . . . ?
Tb1 O2 N2 C4 -87.4(7) . . . . ?
Cu1 O1 N1 C7 -147.3(10) . . . . ?
Cu1 O1 N1 C1 48.2(17) . . . . ?
C17 N3 C18 C14 0.0(10) . . . . ?
Cu2 N3 C18 C14 -178.4(5) . . . . ?
Cu3 O16 C57 C56 -2.3(12) . . . . ?
Cu3 O16 C57 C58 -178.8(5) . . . . ?
Cu2 O14 C50 C51 6.7(16) . . . . ?
Cu2 O14 C50 C49 -174.1(9) . . . . ?
C22 N4 C23 C19 2.8(10) . . . . ?
Cu3 N4 C23 C19 -174.3(5) . . . . ?
C8 C9 C10 C11 1.9(10) . . . . ?
C8 C9 C10 C14 179.5(6) . . . . ?
N3 C18 C14 C15 -1.0(10) . . . . ?
N3 C18 C14 C10 177.0(6) . . . . ?
C11 C10 C14 C18 -34.6(10) . . . . ?
C9 C10 C14 C18 147.9(7) . . . . ?
C11 C10 C14 C15 143.3(7) . . . . ?
C9 C10 C14 C15 -34.2(10) . . . . ?
C10 C9 C8 C13 -2.1(10) . . . . ?
C10 C9 C8 C7 -179.4(6) . . . . ?
Cu2 O15 C52 C51 -7.6(11) . . . . ?
Cu2 O15 C52 C53 173.0(5) . . . . ?
C9 C8 C13 C12 0.3(10) . . . . ?
C7 C8 C13 C12 177.6(6) . . . . ?
C8 C13 C12 C11 1.8(10) . . . . ?
C8 C13 C12 C19 -175.1(6) . . . . ?
O2 N2 C7 N1 178.4(6) . . . . ?
C4 N2 C7 N1 -6.8(8) . . . . ?
O2 N2 C7 C8 1.6(11) . . . . ?
C4 N2 C7 C8 176.4(6) . . . . ?
O1 N1 C7 N2 -179.0(6) . . . . ?
C1 N1 C7 N2 -12.9(8) . . . . ?
O1 N1 C7 C8 -2.1(11) . . . . ?
C1 N1 C7 C8 164.0(6) . . . . ?
C13 C8 C7 N2 41.5(10) . . . . ?
C9 C8 C7 N2 -141.2(7) . . . . ?
C13 C8 C7 N1 -134.8(7) . . . . ?
C9 C8 C7 N1 42.5(10) . . . . ?
C18 N3 C17 C16 0.7(11) . . . . ?
Cu2 N3 C17 C16 179.0(6) . . . . ?
Cu1 O4 C27 C26 9.2(10) . . . . ?
Cu1 O4 C27 C28 -171.4(5) . . . . ?
N4 C23 C19 C20 -3.6(10) . . . . ?
N4 C23 C19 C12 175.0(6) . . . . ?
C13 C12 C19 C20 147.8(7) . . . . ?
C11 C12 C19 C20 -29.1(10) . . . . ?
C13 C12 C19 C23 -30.8(10) . . . . ?
C11 C12 C19 C23 152.4(6) . . . . ?
O4 C27 C26 C25 4.1(12) . . . . ?
C28 C27 C26 C25 -175.3(8) . . . . ?
C9 C10 C11 C12 0.1(10) . . . . ?
C14 C10 C11 C12 -177.4(6) . . . . ?
C13 C12 C11 C10 -1.9(10) . . . . ?
C19 C12 C11 C10 174.9(6) . . . . ?
N3 C17 C16 C15 -0.2(12) . . . . ?
O2 N2 C4 C5 -41.7(8) . . . . ?
C7 N2 C4 C5 143.3(6) . . . . ?
O2 N2 C4 C6 79.0(7) . . . . ?
C7 N2 C4 C6 -96.1(7) . . . . ?
O2 N2 C4 C1 -162.9(5) . . . . ?
C7 N2 C4 C1 22.1(7) . . . . ?
Cu1 O3 C25 C26 -7.5(11) . . . . ?
Cu1 O3 C25 C24 173.8(5) . . . . ?
C27 C26 C25 O3 -5.0(13) . . . . ?
C27 C26 C25 C24 173.7(7) . . . . ?
C17 C16 C15 C14 -0.8(11) . . . . ?
C18 C14 C15 C16 1.4(10) . . . . ?
C10 C14 C15 C16 -176.6(7) . . . . ?
Tb1 O6 C40 C41 15.9(12) . . . . ?
Tb1 O6 C40 C39 -164.1(5) . . . . ?
C23 N4 C22 C21 0.3(12) . . . . ?
Cu3 N4 C22 C21 177.4(7) . . . . ?
Cu2 O13 C45 C46 11.4(13) . . . . ?
Cu2 O13 C45 C44 -171.6(5) . . . . ?
F30 C44 C45 O13 45.7(10) . . . . ?
F28 C44 C45 O13 166.9(9) . . . . ?
F29 C44 C45 O13 -71.5(11) . . . . ?
F30 C44 C45 C46 -136.9(10) . . . . ?
F28 C44 C45 C46 -15.8(14) . . . . ?
F29 C44 C45 C46 105.9(10) . . . . ?
O1 N1 C1 C3 -45.6(10) . . . . ?
C7 N1 C1 C3 148.2(7) . . . . ?
O1 N1 C1 C2 74.2(8) . . . . ?
C7 N1 C1 C2 -92.1(7) . . . . ?
O1 N1 C1 C4 -168.3(6) . . . . ?
C7 N1 C1 C4 25.4(7) . . . . ?
N2 C4 C1 N1 -25.9(6) . . . . ?
C5 C4 C1 N1 -143.7(6) . . . . ?
C6 C4 C1 N1 86.7(7) . . . . ?
N2 C4 C1 C3 -144.2(6) . . . . ?
C5 C4 C1 C3 98.0(8) . . . . ?
C6 C4 C1 C3 -31.6(8) . . . . ?
N2 C4 C1 C2 86.5(7) . . . . ?
C5 C4 C1 C2 -31.3(9) . . . . ?
C6 C4 C1 C2 -161.0(6) . . . . ?
O4 C27 C28 F6 -29.0(12) . . . . ?
C26 C27 C28 F6 150.5(10) . . . . ?
O4 C27 C28 F5 -155.2(8) . . . . ?
C26 C27 C28 F5 24.3(12) . . . . ?
O4 C27 C28 F4 84.9(10) . . . . ?
C26 C27 C28 F4 -95.7(10) . . . . ?
C23 C19 C20 C21 1.2(11) . . . . ?
C12 C19 C20 C21 -177.3(7) . . . . ?
Cu3 O17 C55 C56 -1.6(11) . . . . ?
Cu3 O17 C55 C54 173.2(6) . . . . ?
Tb1 O5 C42 C41 -16.6(12) . . . . ?
Tb1 O5 C42 C43 163.4(5) . . . . ?
O5 C42 C41 C40 -2.5(13) . . . . ?
C43 C42 C41 C40 177.4(8) . . . . ?
O6 C40 C41 C42 2.6(13) . . . . ?
C39 C40 C41 C42 -177.3(8) . . . . ?
O3 C25 C24 F3 -171.7(7) . . . . ?
C26 C25 C24 F3 9.4(11) . . . . ?
O3 C25 C24 F1 65.7(10) . . . . ?
C26 C25 C24 F1 -113.2(10) . . . . ?
O3 C25 C24 F2 -53.0(9) . . . . ?
C26 C25 C24 F2 128.2(8) . . . . ?
C32B F16 C33 F17 131.9(14) . . . . ?
C32B F16 C33 F18 -111.7(13) . . . . ?
C32B F16 C33 C32A 15.7(12) . . . . ?
O16 C57 C58 F37 -165.7(8) . . . . ?
C56 C57 C58 F37 17.3(13) . . . . ?
O16 C57 C58 F38 -43.6(10) . . . . ?
C56 C57 C58 F38 139.4(8) . . . . ?
O16 C57 C58 F39 72.5(9) . . . . ?
C56 C57 C58 F39 -104.6(8) . . . . ?
O15 C52 C53 F32 -58.6(9) . . . . ?
C51 C52 C53 F32 122.0(9) . . . . ?
O15 C52 C53 F33 179.7(7) . . . . ?
C51 C52 C53 F33 0.3(11) . . . . ?
O15 C52 C53 F31 59.3(9) . . . . ?
C51 C52 C53 F31 -120.1(8) . . . . ?
O15 C52 C51 C50 -4.4(14) . . . . ?
C53 C52 C51 C50 174.9(9) . . . . ?
O14 C50 C51 C52 4.9(17) . . . . ?
C49 C50 C51 C52 -174.3(11) . . . . ?
O13 C45 C46 C47 6.5(16) . . . . ?
C44 C45 C46 C47 -170.3(9) . . . . ?
O16 C57 C56 C55 -0.7(14) . . . . ?
C58 C57 C56 C55 175.7(8) . . . . ?
O17 C55 C56 C57 2.8(15) . . . . ?
C54 C55 C56 C57 -171.9(8) . . . . ?
O17 C55 C54 F42 -104.4(11) . . . . ?
C56 C55 C54 F42 71.0(14) . . . . ?
O17 C55 C54 F41 28.2(13) . . . . ?
C56 C55 C54 F41 -156.3(9) . . . . ?
O17 C55 C54 F40 144.5(8) . . . . ?
C56 C55 C54 F40 -40.1(12) . . . . ?
N4 C22 C21 C20 -2.5(14) . . . . ?
C19 C20 C21 C22 1.6(13) . . . . ?
Cu2 O12 C47 C46 -10.0(14) . . . . ?
Cu2 O12 C47 C48 172.7(10) . . . . ?
C45 C46 C47 O12 -5.9(17) . . . . ?
C45 C46 C47 C48 171.3(12) . . . . ?
O6 C40 C39 F22 83.4(10) . . . . ?
C41 C40 C39 F22 -96.7(10) . . . . ?
O6 C40 C39 F24 -38.7(10) . . . . ?
C41 C40 C39 F24 141.3(8) . . . . ?
O6 C40 C39 F23 -156.4(7) . . . . ?
C41 C40 C39 F23 23.6(11) . . . . ?
C37B O9 C30A C31A 134.6(19) . . . . ?
Tb1 O9 C30A C31A 11(2) . . . . ?
Tb1 O9 C30A C37B -123.3(13) . . . . ?
C37B O9 C30A C29 -35.6(13) . . . . ?
Tb1 O9 C30A C29 -158.8(7) . . . . ?
F13 C29 C30A O9 87.8(15) . . . . ?
F14 C29 C30A O9 -154.8(11) . . . . ?
F15 C29 C30A O9 -47.8(15) . . . . ?
C37B C29 C30A O9 31.5(13) . . . . ?
F13 C29 C30A C31A -83.8(17) . . . . ?
F14 C29 C30A C31A 33.5(15) . . . . ?
F15 C29 C30A C31A 140.5(13) . . . . ?
C37B C29 C30A C31A -140.1(17) . . . . ?
F13 C29 C30A C37B 56.3(17) . . . . ?
F14 C29 C30A C37B 173.6(15) . . . . ?
F15 C29 C30A C37B -79.3(15) . . . . ?
Tb1 O7 C35 C36A -33.3(19) . . . . ?
Tb1 O7 C35 C34 174.3(11) . . . . ?
Tb1 O7 C35 C36B 53.3(15) . . . . ?
O5 C42 C43 F20 -83.7(11) . . . . ?
C41 C42 C43 F20 96.3(11) . . . . ?
O5 C42 C43 F19 37.0(11) . . . . ?
C41 C42 C43 F19 -143.0(9) . . . . ?
O5 C42 C43 F21 155.5(9) . . . . ?
C41 C42 C43 F21 -24.4(12) . . . . ?
O9 C30A C31A C32A 0(2) . . . . ?
C37B C30A C31A C32A 84(3) . . . . ?
C29 C30A C31A C32A 169.9(11) . . . . ?
C49 F35B F36 F35A -17.7(14) . . . . ?
C49 F35A F36 F35B 17.2(14) . . . . ?
C30B O8 C37A C36A 159(2) . . . . ?
Tb1 O8 C37A C36A 12(2) . . . . ?
C30B O8 C37A C38 -19.5(17) . . . . ?
Tb1 O8 C37A C38 -166.8(10) . . . . ?
Tb1 O8 C37A C30B -147.3(13) . . . . ?
O8 C37A C36A C35 -5(3) . . . . ?
C38 C37A C36A C35 172.9(15) . . . . ?
C30B C37A C36A C35 59(6) . . . . ?
O8 C37A C36A C36B -64(2) . . . . ?
C38 C37A C36A C36B 114.7(16) . . . . ?
C30B C37A C36A C36B 1(6) . . . . ?
O7 C35 C36A C37A 16(2) . . . . ?
C34 C35 C36A C37A 169.9(15) . . . . ?
C36B C35 C36A C37A -85.2(17) . . . . ?
O7 C35 C36A C36B 101.1(16) . . . . ?
C34 C35 C36A C36B -104.9(14) . . . . ?
C36A C37A C38 F7 -97(2) . . . . ?
O8 C37A C38 F7 82(2) . . . . ?
C30B C37A C38 F7 68(2) . . . . ?
C36A C37A C38 F9 108.2(19) . . . . ?
O8 C37A C38 F9 -73.2(18) . . . . ?
C30B C37A C38 F9 -87.3(16) . . . . ?
C36A C37A C38 F8 158.8(18) . . . . ?
O8 C37A C38 F8 -23(2) . . . . ?
C30B C37A C38 F8 -36.6(18) . . . . ?
C36A C37A C38 C30B -164.6(17) . . . . ?
O8 C37A C38 C30B 14.1(12) . . . . ?
F7 C38 F9 F8 -30(3) . . . . ?
C37A C38 F9 F8 118.1(17) . . . . ?
C30B C38 F9 F8 56.9(15) . . . . ?
Tb1 O10 C32A C32B 127.1(18) . . . . ?
C32B O10 C32A C31A -132(2) . . . . ?
Tb1 O10 C32A C31A -4.6(18) . . . . ?
C32B O10 C32A C33 47.5(18) . . . . ?
Tb1 O10 C32A C33 174.6(6) . . . . ?
C30A C31A C32A C32B -97(3) . . . . ?
C30A C31A C32A O10 -3(2) . . . . ?
C30A C31A C32A C33 177.9(12) . . . . ?
F16 C33 C32A C32B -27.2(19) . . . . ?
F17 C33 C32A C32B -144.4(19) . . . . ?
F18 C33 C32A C32B 100.2(18) . . . . ?
F16 C33 C32A O10 -74.6(14) . . . . ?
F17 C33 C32A O10 168.2(10) . . . . ?
F18 C33 C32A O10 52.8(12) . . . . ?
C32B C33 C32A O10 -47.4(17) . . . . ?
F16 C33 C32A C31A 104.7(14) . . . . ?
F17 C33 C32A C31A -12.4(14) . . . . ?
F18 C33 C32A C31A -127.9(11) . . . . ?
C32B C33 C32A C31A 132(2) . . . . ?
F7 C38 F8 F9 160(2) . . . . ?
C37A C38 F8 F9 -78.5(19) . . . . ?
C30B C38 F8 F9 -113.5(16) . . . . ?
F35B F36 C49 F34 -83(2) . . . . ?
F35A F36 C49 F34 78(2) . . . . ?
F35A F36 C49 F35B 161.4(15) . . . . ?
F35B F36 C49 C50 100.4(16) . . . . ?
F35A F36 C49 C50 -98.2(17) . . . . ?
F35B F36 C49 F35A -161.4(15) . . . . ?
F36 F35B C49 F34 123.8(15) . . . . ?
F36 F35B C49 C50 -112.7(14) . . . . ?
F36 F35B C49 F35A 34(3) . . . . ?
O14 C50 C49 F34 -6(2) . . . . ?
C51 C50 C49 F34 173.3(15) . . . . ?
O14 C50 C49 F36 170.4(14) . . . . ?
C51 C50 C49 F36 -10(2) . . . . ?
O14 C50 C49 F35B -107.6(13) . . . . ?
C51 C50 C49 F35B 71.6(16) . . . . ?
O14 C50 C49 F35A 90.2(15) . . . . ?
C51 C50 C49 F35A -90.5(14) . . . . ?
F36 F35A C49 F34 -125.0(13) . . . . ?
F36 F35A C49 F35B -35(3) . . . . ?
F36 F35A C49 C50 112.8(13) . . . . ?
C37A O8 C30B C31B -138(3) . . . . ?
Tb1 O8 C30B C31B 9(4) . . . . ?
Tb1 O8 C30B C37A 147.2(14) . . . . ?
C37A O8 C30B C38 14.1(12) . . . . ?
Tb1 O8 C30B C38 161.3(9) . . . . ?
C36A C37A C30B O8 -79(5) . . . . ?
C38 C37A C30B O8 160.9(16) . . . . ?
C36A C37A C30B C31B 27(8) . . . . ?
O8 C37A C30B C31B 106(5) . . . . ?
C38 C37A C30B C31B -93(4) . . . . ?
C36A C37A C30B C38 120(6) . . . . ?
O8 C37A C30B C38 -160.9(16) . . . . ?
O8 C30B C31B C32B -6(5) . . . . ?
C37A C30B C31B C32B -83(5) . . . . ?
C38 C30B C31B C32B -150(3) . . . . ?
C31A C32A C32B O10 121(2) . . . . ?
C33 C32A C32B O10 -132.1(13) . . . . ?
O10 C32A C32B C31B -113(3) . . . . ?
C31A C32A C32B C31B 8(5) . . . . ?
C33 C32A C32B C31B 115(3) . . . . ?
O10 C32A C32B C33 132.1(13) . . . . ?
C31A C32A C32B C33 -107(2) . . . . ?
O10 C32A C32B F16 149(2) . . . . ?
C31A C32A C32B F16 -91(3) . . . . ?
C33 C32A C32B F16 16.5(11) . . . . ?
Tb1 O10 C32B C32A -107.8(19) . . . . ?
C32A O10 C32B C31B 121(3) . . . . ?
Tb1 O10 C32B C31B 13(4) . . . . ?
C32A O10 C32B C33 -58.5(19) . . . . ?
Tb1 O10 C32B C33 -166.3(8) . . . . ?
C32A O10 C32B F16 -103(4) . . . . ?
Tb1 O10 C32B F16 149(3) . . . . ?
C30B C31B C32B C32A 80(4) . . . . ?
C30B C31B C32B O10 -5(4) . . . . ?
C30B C31B C32B C33 175(2) . . . . ?
C30B C31B C32B F16 -165(3) . . . . ?
F16 C33 C32B C32A 157.1(16) . . . . ?
F17 C33 C32B C32A 48(2) . . . . ?
F18 C33 C32B C32A -93.5(17) . . . . ?
F16 C33 C32B O10 -149(2) . . . . ?
F17 C33 C32B O10 103(2) . . . . ?
F18 C33 C32B O10 -39(3) . . . . ?
C32A C33 C32B O10 54(2) . . . . ?
F16 C33 C32B C31B 32(2) . . . . ?
F17 C33 C32B C31B -77(3) . . . . ?
F18 C33 C32B C31B 141(2) . . . . ?
C32A C33 C32B C31B -125(3) . . . . ?
F17 C33 C32B F16 -108.7(17) . . . . ?
F18 C33 C32B F16 109.4(11) . . . . ?
C32A C33 C32B F16 -157.1(16) . . . . ?
Tb1 O9 C37B C30A 130.6(10) . . . . ?
C30A O9 C37B C36B -154(3) . . . . ?
Tb1 O9 C37B C36B -24(3) . . . . ?
C30A O9 C37B C29 32.8(11) . . . . ?
Tb1 O9 C37B C29 163.4(7) . . . . ?
C31A C30A C37B O9 -113(2) . . . . ?
C29 C30A C37B O9 145.0(12) . . . . ?
O9 C30A C37B C36B 105(6) . . . . ?
C31A C30A C37B C36B -8(8) . . . . ?
C29 C30A C37B C36B -110(6) . . . . ?
O9 C30A C37B C29 -145.0(12) . . . . ?
C31A C30A C37B C29 102(2) . . . . ?
F13 C29 C37B O9 -165.7(15) . . . . ?
F14 C29 C37B O9 -44(4) . . . . ?
F15 C29 C37B O9 83.6(16) . . . . ?
C30A C29 C37B O9 -31.0(11) . . . . ?
F13 C29 C37B C30A -134.8(13) . . . . ?
F14 C29 C37B C30A -13(3) . . . . ?
F15 C29 C37B C30A 114.6(13) . . . . ?
F13 C29 C37B C36B 21(2) . . . . ?
F14 C29 C37B C36B 143(3) . . . . ?
F15 C29 C37B C36B -89(2) . . . . ?
C30A C29 C37B C36B 156(3) . . . . ?
O9 C37B C36B C35 -6(4) . . . . ?
C30A C37B C36B C35 -96(7) . . . . ?
C29 C37B C36B C35 165.9(17) . . . . ?
O9 C37B C36B C36A 55(4) . . . . ?
C30A C37B C36B C36A -35(8) . . . . ?
C29 C37B C36B C36A -133(2) . . . . ?
O7 C35 C36B C37B -6(3) . . . . ?
C36A C35 C36B C37B 121(3) . . . . ?
C34 C35 C36B C37B -132(2) . . . . ?
O7 C35 C36B C36A -126.4(13) . . . . ?
C34 C35 C36B C36A 107.1(14) . . . . ?
C37A C36A C36B C37B 14(3) . . . . ?
C35 C36A C36B C37B -102(3) . . . . ?
C37A C36A C36B C35 116.0(14) . . . . ?
F27B F25 C48 F26 -72(3) . . . . ?
F27B F25 C48 C47 98(2) . . . . ?
O12 C47 C48 F25 -1(2) . . . . ?
C46 C47 C48 F25 -178.4(17) . . . . ?
O12 C47 C48 F26 170.7(19) . . . . ?
C46 C47 C48 F26 -7(3) . . . . ?
O12 C47 C48 F27A -97.3(16) . . . . ?
C46 C47 C48 F27A 85.1(16) . . . . ?
O12 C47 C48 F27B 81.5(19) . . . . ?
C46 C47 C48 F27B -96(2) . . . . ?
F26 C48 F27B F25 129.9(13) . . . . ?
C47 C48 F27B F25 -115.0(14) . . . . ?
O7 C35 C34 F12 171(2) . . . . ?
C36A C35 C34 F12 14(3) . . . . ?
C36B C35 C34 F12 -69(3) . . . . ?
O7 C35 C34 F10 16(3) . . . . ?
C36A C35 C34 F10 -141(2) . . . . ?
C36B C35 C34 F10 136(2) . . . . ?
O7 C35 C34 F11 -82.0(14) . . . . ?
C36A C35 C34 F11 120.8(15) . . . . ?
C36B C35 C34 F11 38.0(17) . . . . ?

_refine_diff_density_max         2.556
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.171



####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1906897'
loop_
_audit_author_name
_audit_author_address
'Juan Sun'
;Nankai University
China
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H32 Cu2 Dy F42 N4 O17'
_chemical_formula_weight         2144.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.222(2)
_cell_length_b                   16.580(3)
_cell_length_c                   20.905(4)
_cell_angle_alpha                74.60(3)
_cell_angle_beta                 85.46(3)
_cell_angle_gamma                87.18(3)
_cell_volume                     4069.5(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    113.1500
_cell_measurement_reflns_used    8157
_cell_measurement_theta_min      1.4041
_cell_measurement_theta_max      27.8267

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            purple-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             2092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.584
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113.1500
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39209
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.274
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14328
_reflns_number_gt                11395
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_solution    SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Diamond
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1272P)²+15.9686P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14328
_refine_ls_number_parameters     1198
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2175
_refine_ls_wR_factor_gt          0.2013
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.24755(3) 0.48567(2) 0.27523(2) 0.03510(15) Uani 1 1 d . . . . .
Cu2 Cu -0.05719(8) -0.05145(6) 0.23201(5) 0.0357(2) Uani 1 1 d . . . . .
Cu3 Cu 0.5000 0.5000 0.0000 0.0327(3) Uani 1 2 d S . P . .
Cu1 Cu 0.5000 0.0000 0.5000 0.0343(3) Uani 1 2 d S . P . .
F23 F 0.0617(8) 0.1695(5) 0.4021(4) 0.107(3) Uani 1 1 d . . . . .
F24 F 0.1766(7) 0.2197(5) 0.4491(3) 0.086(2) Uani 1 1 d . . . . .
F20 F -0.0112(7) 0.3760(7) 0.1453(5) 0.121(4) Uani 1 1 d . . . . .
F19 F 0.1439(7) 0.3413(8) 0.1120(5) 0.126(4) Uani 1 1 d . . . . .
F22 F 0.0150(10) 0.2747(7) 0.4412(6) 0.162(5) Uani 1 1 d . . . . .
F21 F 0.0419(11) 0.2516(6) 0.1728(6) 0.152(5) Uani 1 1 d . . . . .
F30 F 0.0837(8) 0.0476(6) 0.0227(4) 0.112(3) Uani 1 1 d . U . . .
F29 F 0.1500(7) 0.1349(6) 0.0619(4) 0.103(3) Uani 1 1 d . . . . .
F28 F 0.0139(9) 0.1668(9) 0.0032(5) 0.170(6) Uani 1 1 d . . . . .
F5 F 0.6276(5) -0.0532(6) 0.2709(3) 0.087(2) Uani 1 1 d . . . . .
F31 F -0.2698(6) -0.1969(4) 0.4153(3) 0.081(2) Uani 1 1 d . . . . .
F32 F -0.1260(7) -0.2733(5) 0.4104(4) 0.102(3) Uani 1 1 d . . . . .
F3 F 0.8938(6) 0.0407(7) 0.3842(4) 0.116(4) Uani 1 1 d . . . . .
F2 F 0.8495(5) 0.0925(6) 0.4638(4) 0.096(3) Uani 1 1 d . . . . .
F41 F 0.8612(7) 0.4294(6) -0.0964(3) 0.108(3) Uani 1 1 d . . . . .
F18 F -0.1518(5) 0.4406(5) 0.3228(4) 0.089(2) Uani 1 1 d . . . . .
F38 F 0.6345(8) 0.5329(6) 0.1891(4) 0.120(4) Uani 1 1 d . . . . .
F39 F 0.6332(9) 0.4025(7) 0.2138(4) 0.116(3) Uani 1 1 d . . . . .
F33 F -0.2782(7) -0.3055(5) 0.3802(4) 0.097(3) Uani 1 1 d . . . . .
F37 F 0.7829(6) 0.4628(8) 0.1859(4) 0.126(4) Uani 1 1 d . . . . .
F1 F 0.8835(6) -0.0361(6) 0.4821(7) 0.168(6) Uani 1 1 d . . . . .
F4 F 0.4927(8) 0.0260(7) 0.2730(4) 0.123(4) Uani 1 1 d . . . . .
F14 F 0.0754(10) 0.6015(10) 0.4874(9) 0.205(7) Uani 1 1 d . . . . .
F15 F 0.2331(11) 0.5729(10) 0.4882(5) 0.172(6) Uani 1 1 d . . . . .
F40 F 0.9392(12) 0.4268(9) -0.0142(7) 0.174(5) Uani 1 1 d . U . . .
F16 F -0.1756(13) 0.5665(7) 0.2767(7) 0.181(7) Uani 1 1 d . . . . .
F6 F 0.4785(10) -0.0977(8) 0.3199(5) 0.158(5) Uani 1 1 d . . . . .
F17 F -0.1770(11) 0.5317(9) 0.3767(6) 0.166(5) Uani 1 1 d . . . . .
F13 F 0.1766(15) 0.6878(9) 0.4273(7) 0.200(7) Uani 1 1 d . . . . .
F42 F 0.8590(11) 0.3318(8) -0.0142(7) 0.190(5) Uani 1 1 d . U . . .
O15 O -0.1258(5) -0.1280(4) 0.3090(3) 0.0411(14) Uani 1 1 d . . . . .
O16 O 0.5653(5) 0.4900(4) 0.0864(3) 0.0415(14) Uani 1 1 d . . . . .
O4 O 0.4948(4) -0.0289(4) 0.4167(3) 0.0385(13) Uani 1 1 d . . . . .
O13 O 0.0207(5) 0.0153(4) 0.1521(3) 0.0457(15) Uani 1 1 d . . . . .
O3 O 0.6595(4) 0.0075(4) 0.4904(3) 0.0405(13) Uani 1 1 d . . . . .
O2 O 0.4076(4) 0.4054(3) 0.3021(3) 0.0332(12) Uani 1 1 d . . . . .
O9 O 0.2151(5) 0.5328(4) 0.3704(3) 0.0432(14) Uani 1 1 d . . . . .
O6 O 0.1940(5) 0.3576(4) 0.3495(3) 0.0446(14) Uani 1 1 d . . . . .
O17 O 0.6684(5) 0.4597(4) -0.0388(3) 0.0443(14) Uani 1 1 d . . . . .
O5 O 0.1818(5) 0.4074(4) 0.2104(3) 0.0473(15) Uani 1 1 d . . . . .
O14 O -0.1447(5) -0.0931(5) 0.1748(3) 0.0573(18) Uani 1 1 d D . . . .
O11 O 0.3602(5) 0.5092(4) 0.1730(3) 0.0481(15) Uani 1 1 d . . . . .
H11A H 0.4214 0.5286 0.1779 0.072 Uiso 1 1 d R U . . .
H11B H 0.3275 0.5445 0.1425 0.072 Uiso 1 1 d R U . . .
O10 O 0.0552(5) 0.4919(4) 0.2955(3) 0.0474(15) Uani 1 1 d . U . . .
O7 O 0.3849(5) 0.5804(4) 0.2783(4) 0.0511(16) Uani 1 1 d . . . . .
O12 O -0.1650(6) 0.0574(4) 0.2330(4) 0.0578(18) Uani 1 1 d . . . . .
O1 O 0.4911(7) 0.1392(4) 0.4263(4) 0.063(2) Uani 1 1 d . . . . .
O8 O 0.1848(6) 0.6198(4) 0.2212(3) 0.0572(17) Uani 1 1 d . U . . .
N3 N 0.0637(5) -0.0372(4) 0.2875(3) 0.0322(14) Uani 1 1 d . . . . .
N2 N 0.4432(5) 0.3434(4) 0.3488(3) 0.0325(14) Uani 1 1 d . . . . .
N4 N 0.4568(6) 0.3778(4) 0.0310(3) 0.0390(16) Uani 1 1 d . . . . .
N1 N 0.4844(6) 0.2181(4) 0.4083(3) 0.0372(16) Uani 1 1 d . . . . .
C44 C 0.0570(11) 0.1098(9) 0.0492(6) 0.076(4) Uani 1 1 d . . . . .
C29 C 0.1636(13) 0.6087(12) 0.4475(7) 0.089(5) Uani 1 1 d . . . . .
C18 C 0.1231(6) 0.0322(5) 0.2707(4) 0.0334(17) Uani 1 1 d . . . . .
H18 H 0.1050 0.0744 0.2336 0.040 Uiso 1 1 calc R U . . .
C57 C 0.6633(7) 0.4707(5) 0.1001(4) 0.0408(19) Uani 1 1 d . . . . .
C50 C -0.2022(9) -0.1588(8) 0.1906(5) 0.064(3) Uani 1 1 d . . . . .
C23 C 0.4220(6) 0.3444(5) 0.0941(4) 0.0325(17) Uani 1 1 d . . . . .
H23 H 0.4136 0.3793 0.1225 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3222(7) 0.1549(5) 0.3289(4) 0.0337(17) Uani 1 1 d . . . . .
H9 H 0.3100 0.1301 0.3742 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2781(6) 0.1210(5) 0.2822(4) 0.0306(16) Uani 1 1 d . . . . .
C14 C 0.2103(6) 0.0446(5) 0.3056(4) 0.0308(16) Uani 1 1 d . . . . .
C8 C 0.3855(6) 0.2273(5) 0.3061(4) 0.0315(16) Uani 1 1 d . . . . .
C52 C -0.1849(7) -0.1893(6) 0.3082(5) 0.044(2) Uani 1 1 d . . . . .
C13 C 0.4080(7) 0.2616(5) 0.2378(4) 0.0340(17) Uani 1 1 d . . . . .
H13 H 0.4516 0.3083 0.2231 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3659(6) 0.2266(5) 0.1917(4) 0.0323(17) Uani 1 1 d . . . . .
C7 C 0.4339(6) 0.2633(5) 0.3530(4) 0.0310(16) Uani 1 1 d . . . . .
C17 C 0.0902(7) -0.0983(5) 0.3421(4) 0.041(2) Uani 1 1 d . . . . .
H17 H 0.0505 -0.1470 0.3545 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5746(7) -0.0207(5) 0.3733(4) 0.0390(19) Uani 1 1 d . . . . .
C19 C 0.3975(6) 0.2604(5) 0.1202(4) 0.0336(17) Uani 1 1 d . . . . .
C26 C 0.6819(7) 0.0012(6) 0.3771(5) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.7312 0.0091 0.3399 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2993(7) 0.1566(5) 0.2151(4) 0.0388(19) Uani 1 1 d . . . . .
H11 H 0.2690 0.1337 0.1847 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1750(7) -0.0896(5) 0.3796(5) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.1912 -0.1322 0.4169 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4924(7) 0.3592(5) 0.4081(4) 0.0354(18) Uani 1 1 d . . . . .
C25 C 0.7154(7) 0.0113(6) 0.4370(5) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.3946(8) 0.3758(7) 0.4549(5) 0.055(2) Uani 1 1 d . . . . .
H6A H 0.3526 0.4239 0.4323 0.082 Uiso 1 1 calc R U . . .
H6B H 0.4216 0.3858 0.4939 0.082 Uiso 1 1 calc R U . . .
H6C H 0.3488 0.3279 0.4675 0.082 Uiso 1 1 calc R U . . .
C15 C 0.2355(7) -0.0184(5) 0.3620(4) 0.0389(19) Uani 1 1 d . . . . .
H15 H 0.2924 -0.0123 0.3873 0.047 Uiso 1 1 calc R U . . .
C40 C 0.1294(7) 0.3041(6) 0.3444(5) 0.049(2) Uani 1 1 d . . . . .
C22 C 0.4664(8) 0.3286(6) -0.0109(5) 0.051(2) Uani 1 1 d . . . . .
H22 H 0.4901 0.3518 -0.0551 0.061 Uiso 1 1 calc R U . . .
C45 C -0.0174(8) 0.0804(6) 0.1122(5) 0.049(2) Uani 1 1 d . . . . .
C1 C 0.5524(7) 0.2735(6) 0.4350(4) 0.042(2) Uani 1 1 d . . . . .
C5 C 0.5658(9) 0.4344(6) 0.3862(5) 0.057(3) Uani 1 1 d . . . . .
H5A H 0.6183 0.4268 0.3514 0.086 Uiso 1 1 calc R U . . .
H5B H 0.6037 0.4397 0.4233 0.086 Uiso 1 1 calc R U . . .
H5C H 0.5217 0.4841 0.3699 0.086 Uiso 1 1 calc R U . . .
C28 C 0.5445(8) -0.0378(8) 0.3085(6) 0.059(3) Uani 1 1 d . . . . .
C20 C 0.4083(8) 0.2106(6) 0.0753(5) 0.051(2) Uani 1 1 d . . . . .
H20 H 0.3924 0.1542 0.0900 0.061 Uiso 1 1 calc R U . . .
C55 C 0.7467(7) 0.4417(5) -0.0024(4) 0.041(2) Uani 1 1 d . . . . .
C42 C 0.1188(8) 0.3472(7) 0.2237(6) 0.052(3) Uani 1 1 d . . . . .
C3 C 0.5524(10) 0.2408(7) 0.5108(5) 0.063(3) Uani 1 1 d . . . . .
H3A H 0.4781 0.2360 0.5297 0.094 Uiso 1 1 calc R U . . .
H3B H 0.5900 0.2790 0.5281 0.094 Uiso 1 1 calc R U . . .
H3C H 0.5891 0.1868 0.5219 0.094 Uiso 1 1 calc R U . . .
C41 C 0.0878(8) 0.2949(7) 0.2864(6) 0.055(3) Uani 1 1 d . . . . .
H41 H 0.0382 0.2529 0.2895 0.066 Uiso 1 1 calc R U . . .
C24 C 0.8369(7) 0.0259(7) 0.4407(6) 0.055(3) Uani 1 1 d . . . . .
C33 C -0.1299(9) 0.5159(8) 0.3238(8) 0.071(4) Uani 1 1 d . . . . .
C2 C 0.6665(8) 0.2685(7) 0.4026(6) 0.058(3) Uani 1 1 d . . . . .
H2A H 0.6958 0.2123 0.4168 0.087 Uiso 1 1 calc R U . . .
H2B H 0.7130 0.3060 0.4151 0.087 Uiso 1 1 calc R U . . .
H2C H 0.6633 0.2841 0.3551 0.087 Uiso 1 1 calc R U . . .
C58 C 0.6811(8) 0.4693(9) 0.1718(5) 0.061(3) Uani 1 1 d . . . . .
C53 C -0.2151(9) -0.2427(6) 0.3796(6) 0.056(3) Uani 1 1 d . . . . .
C51 C -0.2231(8) -0.2089(7) 0.2552(5) 0.055(3) Uani 1 1 d . . . . .
H51 H -0.2640 -0.2567 0.2620 0.066 Uiso 1 1 calc R U . . .
C46 C -0.1090(9) 0.1294(7) 0.1198(6) 0.063(3) Uani 1 1 d . . . . .
H46 H -0.1292 0.1730 0.0841 0.075 Uiso 1 1 calc R U . . .
C56 C 0.7504(8) 0.4473(7) 0.0629(5) 0.053(2) Uani 1 1 d . . . . .
H56 H 0.8169 0.4343 0.0825 0.063 Uiso 1 1 calc R U . . .
C54 C 0.8461(11) 0.4063(9) -0.0343(6) 0.078(4) Uani 1 1 d . . . . .
C21 C 0.4425(10) 0.2447(7) 0.0092(5) 0.060(3) Uani 1 1 d . . . . .
H21 H 0.4492 0.2120 -0.0208 0.072 Uiso 1 1 calc R U . . .
C47 C -0.1725(10) 0.1147(7) 0.1803(6) 0.064(3) Uani 1 1 d . U . . .
C39 C 0.0922(10) 0.2429(8) 0.4112(7) 0.071(3) Uani 1 1 d . . . . .
C30A C 0.1322(12) 0.5594(9) 0.3986(7) 0.029(3) Uani 0.5 1 d . . P A -1
C35 C 0.3831(10) 0.6538(7) 0.2781(7) 0.070(3) Uani 1 1 d . . . . .
C43 C 0.0724(10) 0.3307(8) 0.1633(6) 0.066(3) Uani 1 1 d . . . . .
C31A C 0.0275(13) 0.5568(10) 0.3896(8) 0.040(4) Uani 0.5 1 d D . P A -1
H31A H -0.0252 0.5773 0.4163 0.048 Uiso 0.5 1 calc R U P A -1
F34 F -0.2442(12) -0.1367(10) 0.0770(6) 0.171(5) Uani 1 1 d D U . . .
F35B F -0.3683(17) -0.1633(12) 0.1409(10) 0.112(6) Uani 0.5 1 d . U P B -1
F35A F -0.177(2) -0.2286(16) 0.1076(13) 0.144(7) Uani 0.5 1 d . U P B 1
F36 F -0.2935(14) -0.2515(10) 0.1489(8) 0.188(5) Uani 1 1 d . U . B 1
C37A C 0.2179(16) 0.6933(11) 0.2253(9) 0.047(4) Uani 0.5 1 d . U P A -1
C36A C 0.3100(18) 0.7169(13) 0.2486(11) 0.060(5) Uani 0.5 1 d . U P A -1
H36A H 0.3228 0.7729 0.2447 0.072 Uiso 0.5 1 calc R U P A -1
C38 C 0.127(2) 0.7631(17) 0.1951(14) 0.133(7) Uani 1 1 d . U . . .
F9 F 0.1655(19) 0.7776(14) 0.1302(12) 0.142(9) Uani 0.60(3) 1 d . U P A 1
F9A F 0.176(3) 0.8398(19) 0.1851(17) 0.140(12) Uani 0.40(3) 1 d . U P A 2
C32A C -0.0066(12) 0.5204(9) 0.3356(7) 0.029(3) Uani 0.5 1 d D U P A -1
F7 F 0.0718(17) 0.7901(12) 0.2279(8) 0.233(11) Uani 1 1 d . . . . .
F8 F 0.057(2) 0.7547(9) 0.1500(11) 0.255(11) Uani 1 1 d . . . . .
C49 C -0.2603(15) -0.1729(13) 0.1314(10) 0.110(5) Uani 1 1 d . U . . .
C30B C 0.090(3) 0.6533(17) 0.2197(15) 0.098(10) Uani 0.5 1 d . . P A 1
C31B C -0.013(2) 0.6239(18) 0.2494(14) 0.086(8) Uani 0.5 1 d . . P A 1
H31B H -0.0753 0.6586 0.2423 0.103 Uiso 0.5 1 calc R U P A 1
C32B C -0.0200(19) 0.5418(14) 0.2899(13) 0.067(6) Uani 0.5 1 d . U P A 1
C37B C 0.227(2) 0.6049(17) 0.3775(15) 0.082(8) Uani 0.5 1 d . . P A 1
C36B C 0.301(2) 0.6618(18) 0.3431(14) 0.087(8) Uani 0.5 1 d . . P A 1
H36B H 0.3059 0.7100 0.3574 0.105 Uiso 0.5 1 calc R U P A 1
F25 F -0.3235(14) 0.1684(9) 0.2366(9) 0.238(10) Uani 1 1 d . . . . .
F26 F -0.2659(16) 0.2456(9) 0.1420(9) 0.258(11) Uani 1 1 d . . . . .
C48 C -0.2670(15) 0.1810(12) 0.1865(13) 0.134(8) Uani 1 1 d . U . . .
F27A F -0.3596(16) 0.1499(19) 0.1585(16) 0.144(8) Uani 0.5 1 d . U P C 1
F27B F -0.215(3) 0.232(2) 0.224(2) 0.206(14) Uani 0.5 1 d . U P C 2
F10 F 0.5777(6) 0.6498(5) 0.2799(4) 0.106(2) Uani 1 1 d . . . . .
F12 F 0.5015(8) 0.7633(5) 0.2758(5) 0.159(3) Uani 1 1 d . . . . .
C34 C 0.4923(13) 0.6882(9) 0.2924(9) 0.110(4) Uani 1 1 d . . . . .
F11 F 0.4855(7) 0.6582(6) 0.3672(5) 0.153(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O5 2.319(6) . ?
Dy1 O9 2.323(6) . ?
Dy1 O2 2.331(5) . ?
Dy1 O8 2.334(7) . ?
Dy1 O10 2.357(6) . ?
Dy1 O6 2.360(6) . ?
Dy1 O7 2.371(6) . ?
Dy1 O11 2.400(6) . ?
Cu2 O15 1.926(6) . ?
Cu2 O14 1.941(6) . ?
Cu2 O13 1.947(6) . ?
Cu2 N3 2.009(6) . ?
Cu2 O12 2.185(7) . ?
Cu3 O16 1.997(6) 2_665 ?
Cu3 O16 1.997(6) . ?
Cu3 N4 2.038(7) 2_665 ?
Cu3 N4 2.038(7) . ?
Cu3 O17 2.287(6) 2_665 ?
Cu3 O17 2.287(6) . ?
Cu1 O4 1.931(6) . ?
Cu1 O4 1.931(6) 2_656 ?
Cu1 O3 1.950(5) 2_656 ?
Cu1 O3 1.950(5) . ?
Cu1 O1 2.414(6) 2_656 ?
Cu1 O1 2.414(6) . ?
F23 C39 1.354(13) . ?
F24 C39 1.330(14) . ?
F20 C43 1.258(13) . ?
F19 C43 1.308(15) . ?
F22 C39 1.263(15) . ?
F21 C43 1.341(15) . ?
F30 C44 1.312(16) . ?
F29 C44 1.299(14) . ?
F28 C44 1.281(16) . ?
F5 C28 1.293(12) . ?
F31 C53 1.324(13) . ?
F32 C53 1.319(13) . ?
F3 C24 1.293(12) . ?
F2 C24 1.337(12) . ?
F41 C54 1.254(14) . ?
F18 C33 1.296(13) . ?
F38 C58 1.296(14) . ?
F39 C58 1.344(15) . ?
F33 C53 1.323(11) . ?
F37 C58 1.293(12) . ?
F1 C24 1.296(13) . ?
F4 C28 1.290(14) . ?
F14 C29 1.299(18) . ?
F15 C29 1.262(18) . ?
F40 C54 1.333(18) . ?
F16 C33 1.259(17) . ?
F6 C28 1.270(14) . ?
F17 C33 1.289(15) . ?
F13 C29 1.28(2) . ?
F42 C54 1.201(17) . ?
O15 C52 1.280(11) . ?
O16 C57 1.260(10) . ?
O4 C27 1.266(10) . ?
O13 C45 1.269(11) . ?
O3 C25 1.252(11) . ?
O2 N2 1.299(8) . ?
O9 C30A 1.252(16) . ?
O9 C37B 1.26(3) . ?
O6 C40 1.248(11) . ?
O17 C55 1.245(10) . ?
O5 C42 1.248(12) . ?
O14 C50 1.279(12) . ?
O11 H11A 0.8519 . ?
O11 H11B 0.8520 . ?
O10 C32B 1.20(2) . ?
O10 C32A 1.254(15) . ?
O7 C35 1.214(12) . ?
O12 C47 1.255(13) . ?
O1 N1 1.262(9) . ?
O8 C30B 1.26(3) . ?
O8 C37A 1.33(2) . ?
N3 C18 1.342(10) . ?
N3 C17 1.358(11) . ?
N2 C7 1.319(10) . ?
N2 C4 1.508(9) . ?
N4 C23 1.333(10) . ?
N4 C22 1.342(11) . ?
N1 C7 1.372(10) . ?
N1 C1 1.507(10) . ?
C44 C45 1.521(14) . ?
C29 C30A 1.549(18) . ?
C29 C37B 1.62(3) . ?
C18 C14 1.390(11) . ?
C18 H18 0.9300 . ?
C57 C56 1.370(13) . ?
C57 C58 1.526(13) . ?
C50 C51 1.396(15) . ?
C50 C49 1.55(2) . ?
C23 C19 1.393(11) . ?
C23 H23 0.9300 . ?
C9 C10 1.401(11) . ?
C9 C8 1.413(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(11) . ?
C10 C14 1.497(10) . ?
C14 C15 1.396(11) . ?
C8 C13 1.399(11) . ?
C8 C7 1.452(11) . ?
C52 C51 1.357(14) . ?
C52 C53 1.546(14) . ?
C13 C12 1.390(11) . ?
C13 H13 0.9300 . ?
C12 C11 1.407(11) . ?
C12 C19 1.479(11) . ?
C17 C16 1.383(12) . ?
C17 H17 0.9300 . ?
C27 C26 1.391(12) . ?
C27 C28 1.530(13) . ?
C19 C20 1.399(12) . ?
C26 C25 1.402(12) . ?
C26 H26 0.9300 . ?
C11 H11 0.9300 . ?
C16 C15 1.374(11) . ?
C16 H16 0.9300 . ?
C4 C5 1.520(12) . ?
C4 C6 1.545(13) . ?
C4 C1 1.553(12) . ?
C25 C24 1.527(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C15 H15 0.9300 . ?
C40 C41 1.398(14) . ?
C40 C39 1.542(16) . ?
C22 C21 1.380(14) . ?
C22 H22 0.9300 . ?
C45 C46 1.374(15) . ?
C1 C2 1.510(13) . ?
C1 C3 1.531(13) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C20 C21 1.386(14) . ?
C20 H20 0.9300 . ?
C55 C56 1.397(12) . ?
C55 C54 1.507(14) . ?
C42 C41 1.403(16) . ?
C42 C43 1.517(14) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C41 H41 0.9300 . ?
C33 C32B 1.49(3) . ?
C33 C32A 1.554(18) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C51 H51 0.9300 . ?
C46 C47 1.402(16) . ?
C46 H46 0.9300 . ?
C56 H56 0.9300 . ?
C21 H21 0.9300 . ?
C47 C48 1.58(2) . ?
C30A C31A 1.31(2) . ?
C30A C37B 1.39(3) . ?
C35 C36A 1.39(2) . ?
C35 C34 1.557(19) . ?
C35 C36B 1.65(3) . ?
C31A C32A 1.508(10) . ?
C31A H31A 0.9300 . ?
F34 C49 1.142(19) . ?
F34 F35A 1.69(3) . ?
F35B C49 1.33(2) . ?
F35B F36 1.66(2) . ?
F35A C49 1.49(3) . ?
F35A F36 1.62(3) . ?
F36 C49 1.33(2) . ?
C37A C36A 1.37(3) . ?
C37A C38 1.61(3) . ?
C37A C30B 1.75(4) . ?
C36A C36B 1.94(4) . ?
C36A H36A 0.9300 . ?
C38 F7 1.09(3) . ?
C38 F8 1.36(3) . ?
C38 F9 1.37(3) . ?
C38 F9A 1.39(3) . ?
C38 C30B 1.82(4) . ?
F9 F8 1.40(3) . ?
F9A F7 1.62(3) . ?
C32A C32B 0.95(3) . ?
C30B C31B 1.41(4) . ?
C31B C32B 1.40(3) . ?
C31B H31B 0.9300 . ?
C37B C36B 1.36(4) . ?
C36B H36B 0.9300 . ?
F25 C48 1.18(2) . ?
F25 F27B 1.69(4) . ?
F26 C48 1.219(19) . ?
C48 F27A 1.49(3) . ?
C48 F27B 1.48(4) . ?
F10 C34 1.243(16) . ?
F12 C34 1.209(15) . ?
C34 F11 1.506(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
O5 Dy1 O9 145.7(2) . . ?
O5 Dy1 O2 96.8(2) . . ?
O9 Dy1 O2 99.5(2) . . ?
O5 Dy1 O8 101.0(2) . . ?
O9 Dy1 O8 83.9(2) . . ?
O2 Dy1 O8 142.4(2) . . ?
O5 Dy1 O10 75.5(2) . . ?
O9 Dy1 O10 73.9(2) . . ?
O2 Dy1 O10 145.1(2) . . ?
O8 Dy1 O10 72.0(2) . . ?
O5 Dy1 O6 74.1(2) . . ?
O9 Dy1 O6 82.1(2) . . ?
O2 Dy1 O6 73.1(2) . . ?
O8 Dy1 O6 143.8(2) . . ?
O10 Dy1 O6 72.1(2) . . ?
O5 Dy1 O7 143.5(2) . . ?
O9 Dy1 O7 70.6(2) . . ?
O2 Dy1 O7 73.5(2) . . ?
O8 Dy1 O7 72.4(3) . . ?
O10 Dy1 O7 131.6(2) . . ?
O6 Dy1 O7 132.0(2) . . ?
O5 Dy1 O11 71.5(2) . . ?
O9 Dy1 O11 142.1(2) . . ?
O2 Dy1 O11 74.8(2) . . ?
O8 Dy1 O11 79.8(2) . . ?
O10 Dy1 O11 131.0(2) . . ?
O6 Dy1 O11 128.9(2) . . ?
O7 Dy1 O11 71.9(2) . . ?
O15 Cu2 O14 90.1(3) . . ?
O15 Cu2 O13 173.7(3) . . ?
O14 Cu2 O13 88.0(3) . . ?
O15 Cu2 N3 89.3(2) . . ?
O14 Cu2 N3 162.6(3) . . ?
O13 Cu2 N3 90.8(3) . . ?
O15 Cu2 O12 97.5(3) . . ?
O14 Cu2 O12 95.0(3) . . ?
O13 Cu2 O12 88.6(3) . . ?
N3 Cu2 O12 102.4(3) . . ?
O16 Cu3 O16 180.0 2_665 . ?
O16 Cu3 N4 90.4(3) 2_665 2_665 ?
O16 Cu3 N4 89.6(3) . 2_665 ?
O16 Cu3 N4 89.6(3) 2_665 . ?
O16 Cu3 N4 90.4(3) . . ?
N4 Cu3 N4 180.0 2_665 . ?
O16 Cu3 O17 87.5(2) 2_665 2_665 ?
O16 Cu3 O17 92.5(2) . 2_665 ?
N4 Cu3 O17 89.8(3) 2_665 2_665 ?
N4 Cu3 O17 90.2(3) . 2_665 ?
O16 Cu3 O17 92.5(2) 2_665 . ?
O16 Cu3 O17 87.5(2) . . ?
N4 Cu3 O17 90.2(3) 2_665 . ?
N4 Cu3 O17 89.8(3) . . ?
O17 Cu3 O17 180.0 2_665 . ?
O4 Cu1 O4 180.0 . 2_656 ?
O4 Cu1 O3 87.2(2) . 2_656 ?
O4 Cu1 O3 92.8(2) 2_656 2_656 ?
O4 Cu1 O3 92.8(2) . . ?
O4 Cu1 O3 87.2(2) 2_656 . ?
O3 Cu1 O3 180.0 2_656 . ?
O4 Cu1 O1 99.0(2) . 2_656 ?
O4 Cu1 O1 81.0(2) 2_656 2_656 ?
O3 Cu1 O1 87.6(3) 2_656 2_656 ?
O3 Cu1 O1 92.4(3) . 2_656 ?
O4 Cu1 O1 81.0(2) . . ?
O4 Cu1 O1 99.0(2) 2_656 . ?
O3 Cu1 O1 92.4(3) 2_656 . ?
O3 Cu1 O1 87.6(3) . . ?
O1 Cu1 O1 180.0 2_656 . ?
C52 O15 Cu2 125.6(6) . . ?
C57 O16 Cu3 127.4(6) . . ?
C27 O4 Cu1 123.6(5) . . ?
C45 O13 Cu2 125.8(6) . . ?
C25 O3 Cu1 123.6(6) . . ?
N2 O2 Dy1 139.8(5) . . ?
C30A O9 C37B 67.4(14) . . ?
C30A O9 Dy1 134.8(8) . . ?
C37B O9 Dy1 128.8(15) . . ?
C40 O6 Dy1 131.5(6) . . ?
C55 O17 Cu3 121.4(6) . . ?
C42 O5 Dy1 132.4(6) . . ?
C50 O14 Cu2 127.5(7) . . ?
Dy1 O11 H11A 109.6 . . ?
Dy1 O11 H11B 109.2 . . ?
H11A O11 H11B 109.3 . . ?
C32B O10 C32A 45.6(13) . . ?
C32B O10 Dy1 140.5(12) . . ?
C32A O10 Dy1 133.0(7) . . ?
C35 O7 Dy1 133.7(7) . . ?
C47 O12 Cu2 119.2(7) . . ?
N1 O1 Cu1 158.8(6) . . ?
C30B O8 C37A 85.2(17) . . ?
C30B O8 Dy1 131.1(14) . . ?
C37A O8 Dy1 128.8(10) . . ?
C18 N3 C17 117.7(7) . . ?
C18 N3 Cu2 121.0(5) . . ?
C17 N3 Cu2 121.3(5) . . ?
O2 N2 C7 126.0(6) . . ?
O2 N2 C4 120.6(6) . . ?
C7 N2 C4 113.3(6) . . ?
C23 N4 C22 118.5(7) . . ?
C23 N4 Cu3 120.5(6) . . ?
C22 N4 Cu3 121.0(6) . . ?
O1 N1 C7 124.1(7) . . ?
O1 N1 C1 123.4(7) . . ?
C7 N1 C1 111.1(6) . . ?
F28 C44 F29 109.5(12) . . ?
F28 C44 F30 105.5(12) . . ?
F29 C44 F30 104.7(12) . . ?
F28 C44 C45 114.5(12) . . ?
F29 C44 C45 111.4(10) . . ?
F30 C44 C45 110.6(10) . . ?
F15 C29 F13 112.1(16) . . ?
F15 C29 F14 100.0(15) . . ?
F13 C29 F14 103.9(15) . . ?
F15 C29 C30A 115.8(14) . . ?
F13 C29 C30A 120.2(14) . . ?
F14 C29 C30A 100.9(15) . . ?
F15 C29 C37B 101.3(13) . . ?
F13 C29 C37B 85.5(16) . . ?
F14 C29 C37B 151.3(17) . . ?
C30A C29 C37B 52.2(11) . . ?
N3 C18 C14 123.8(7) . . ?
N3 C18 H18 118.1 . . ?
C14 C18 H18 118.1 . . ?
O16 C57 C56 130.6(8) . . ?
O16 C57 C58 111.6(8) . . ?
C56 C57 C58 117.6(8) . . ?
O14 C50 C51 125.2(9) . . ?
O14 C50 C49 113.1(11) . . ?
C51 C50 C49 121.3(10) . . ?
N4 C23 C19 124.0(7) . . ?
N4 C23 H23 118.0 . . ?
C19 C23 H23 118.0 . . ?
C10 C9 C8 118.9(7) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 120.2(7) . . ?
C11 C10 C14 120.2(7) . . ?
C9 C10 C14 119.6(7) . . ?
C18 C14 C15 117.6(7) . . ?
C18 C14 C10 121.5(7) . . ?
C15 C14 C10 120.8(7) . . ?
C13 C8 C9 120.1(7) . . ?
C13 C8 C7 119.4(7) . . ?
C9 C8 C7 120.4(7) . . ?
O15 C52 C51 128.7(9) . . ?
O15 C52 C53 111.0(8) . . ?
C51 C52 C53 120.3(9) . . ?
C12 C13 C8 120.7(7) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.6 . . ?
C13 C12 C11 118.7(7) . . ?
C13 C12 C19 119.5(7) . . ?
C11 C12 C19 121.7(7) . . ?
N2 C7 N1 108.0(6) . . ?
N2 C7 C8 127.0(7) . . ?
N1 C7 C8 124.8(7) . . ?
N3 C17 C16 121.5(7) . . ?
N3 C17 H17 119.3 . . ?
C16 C17 H17 119.2 . . ?
O4 C27 C26 129.1(8) . . ?
O4 C27 C28 113.0(8) . . ?
C26 C27 C28 117.9(8) . . ?
C23 C19 C20 116.1(8) . . ?
C23 C19 C12 120.9(7) . . ?
C20 C19 C12 122.9(8) . . ?
C27 C26 C25 119.9(8) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.1 . . ?
C10 C11 C12 121.4(7) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C15 C16 C17 120.4(8) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.7 . . ?
N2 C4 C5 110.2(7) . . ?
N2 C4 C6 106.1(7) . . ?
C5 C4 C6 110.9(8) . . ?
N2 C4 C1 100.0(6) . . ?
C5 C4 C1 115.5(7) . . ?
C6 C4 C1 113.3(7) . . ?
O3 C25 C26 128.8(8) . . ?
O3 C25 C24 113.4(8) . . ?
C26 C25 C24 117.8(8) . . ?
C4 C6 H6A 109.6 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.4 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C15 C14 118.9(7) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.6 . . ?
O6 C40 C41 127.6(10) . . ?
O6 C40 C39 114.1(9) . . ?
C41 C40 C39 118.2(9) . . ?
N4 C22 C21 122.4(9) . . ?
N4 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
O13 C45 C46 130.0(9) . . ?
O13 C45 C44 112.6(9) . . ?
C46 C45 C44 117.2(10) . . ?
N1 C1 C2 105.3(7) . . ?
N1 C1 C3 109.6(7) . . ?
C2 C1 C3 111.0(8) . . ?
N1 C1 C4 100.1(6) . . ?
C2 C1 C4 113.2(8) . . ?
C3 C1 C4 116.4(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.4 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F6 C28 F4 105.2(11) . . ?
F6 C28 F5 108.8(10) . . ?
F4 C28 F5 106.0(10) . . ?
F6 C28 C27 111.3(10) . . ?
F4 C28 C27 110.6(9) . . ?
F5 C28 C27 114.4(8) . . ?
C21 C20 C19 120.6(9) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
O17 C55 C56 128.1(8) . . ?
O17 C55 C54 113.3(8) . . ?
C56 C55 C54 118.5(8) . . ?
O5 C42 C41 127.8(9) . . ?
O5 C42 C43 114.2(10) . . ?
C41 C42 C43 118.0(10) . . ?
C1 C3 H3A 109.4 . . ?
C1 C3 H3B 109.4 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.6 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C40 C41 C42 121.7(9) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
F3 C24 F1 108.6(10) . . ?
F3 C24 F2 105.4(9) . . ?
F1 C24 F2 105.0(11) . . ?
F3 C24 C25 114.6(9) . . ?
F1 C24 C25 111.7(9) . . ?
F2 C24 C25 110.9(8) . . ?
F16 C33 F17 104.5(13) . . ?
F16 C33 F18 108.2(11) . . ?
F17 C33 F18 109.4(13) . . ?
F16 C33 C32B 89.8(16) . . ?
F17 C33 C32B 129.0(15) . . ?
F18 C33 C32B 111.9(12) . . ?
F16 C33 C32A 122.6(14) . . ?
F17 C33 C32A 101.5(12) . . ?
F18 C33 C32A 109.8(10) . . ?
C32B C33 C32A 36.3(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.4 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
F37 C58 F38 109.3(10) . . ?
F37 C58 F39 105.2(11) . . ?
F38 C58 F39 104.4(10) . . ?
F37 C58 C57 114.5(9) . . ?
F38 C58 C57 112.7(9) . . ?
F39 C58 C57 110.0(9) . . ?
F32 C53 F33 108.6(9) . . ?
F32 C53 F31 107.2(10) . . ?
F33 C53 F31 107.0(9) . . ?
F32 C53 C52 110.9(8) . . ?
F33 C53 C52 112.2(9) . . ?
F31 C53 C52 110.8(8) . . ?
C52 C51 C50 121.2(9) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C45 C46 C47 121.1(10) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C57 C56 C55 124.9(8) . . ?
C57 C56 H56 117.6 . . ?
C55 C56 H56 117.5 . . ?
F42 C54 F41 111.0(13) . . ?
F42 C54 F40 96.7(12) . . ?
F41 C54 F40 102.6(14) . . ?
F42 C54 C55 114.2(13) . . ?
F41 C54 C55 117.8(9) . . ?
F40 C54 C55 111.8(12) . . ?
C22 C21 C20 118.3(9) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
O12 C47 C46 130.4(11) . . ?
O12 C47 C48 112.6(12) . . ?
C46 C47 C48 117.0(12) . . ?
F22 C39 F24 110.7(13) . . ?
F22 C39 F23 110.4(11) . . ?
F24 C39 F23 102.7(11) . . ?
F22 C39 C40 111.3(11) . . ?
F24 C39 C40 110.4(9) . . ?
F23 C39 C40 111.1(10) . . ?
O9 C30A C31A 130.5(13) . . ?
O9 C30A C37B 56.6(13) . . ?
C31A C30A C37B 144.7(18) . . ?
O9 C30A C29 112.0(12) . . ?
C31A C30A C29 117.3(13) . . ?
C37B C30A C29 66.4(15) . . ?
O7 C35 C36A 128.2(14) . . ?
O7 C35 C34 116.3(11) . . ?
C36A C35 C34 112.6(13) . . ?
O7 C35 C36B 106.0(13) . . ?
C36A C35 C36B 78.7(15) . . ?
C34 C35 C36B 102.0(12) . . ?
F20 C43 F19 107.9(12) . . ?
F20 C43 F21 105.9(11) . . ?
F19 C43 F21 103.1(11) . . ?
F20 C43 C42 112.6(10) . . ?
F19 C43 C42 112.9(10) . . ?
F21 C43 C42 113.6(11) . . ?
C30A C31A C32A 119.5(13) . . ?
C30A C31A H31A 120.2 . . ?
C32A C31A H31A 120.2 . . ?
C49 F34 F35A 59.8(15) . . ?
C49 F35B F36 51.4(11) . . ?
C49 F35A F36 50.5(11) . . ?
C49 F35A F34 41.5(10) . . ?
F36 F35A F34 81.8(14) . . ?
C49 F36 F35A 59.8(13) . . ?
C49 F36 F35B 51.2(11) . . ?
F35A F36 F35B 108.0(15) . . ?
O8 C37A C36A 132.7(17) . . ?
O8 C37A C38 107.8(17) . . ?
C36A C37A C38 119.5(18) . . ?
O8 C37A C30B 45.7(11) . . ?
C36A C37A C30B 163.8(19) . . ?
C38 C37A C30B 65.5(15) . . ?
C37A C36A C35 117.3(17) . . ?
C37A C36A C36B 104.9(17) . . ?
C35 C36A C36B 56.7(13) . . ?
C37A C36A H36A 121.2 . . ?
C35 C36A H36A 121.5 . . ?
C36B C36A H36A 106.2 . . ?
F7 C38 F8 101(2) . . ?
F7 C38 F9 141(3) . . ?
F8 C38 F9 61.7(18) . . ?
F7 C38 F9A 81(2) . . ?
F8 C38 F9A 118(2) . . ?
F7 C38 C37A 120(2) . . ?
F8 C38 C37A 124(2) . . ?
F9 C38 C37A 97(2) . . ?
F7 C38 C30B 103(3) . . ?
F8 C38 C30B 74.4(19) . . ?
F9 C38 C30B 105(2) . . ?
C37A C38 C30B 61.1(16) . . ?
C38 F9 F8 58.8(16) . . ?
C38 F9A F7 41.4(15) . . ?
C32B C32A O10 64.1(16) . . ?
C32B C32A C31A 135(2) . . ?
O10 C32A C31A 127.1(13) . . ?
C32B C32A C33 68.4(18) . . ?
O10 C32A C33 112.0(10) . . ?
C31A C32A C33 120.9(12) . . ?
C38 F7 F9A 57.9(19) . . ?
C38 F8 F9 59.5(19) . . ?
F34 C49 F35B 102(2) . . ?
F34 C49 F36 122.1(19) . . ?
F35B C49 F36 77.4(13) . . ?
F34 C49 F35A 78.7(17) . . ?
F35B C49 F35A 140.7(18) . . ?
F36 C49 F35A 69.7(15) . . ?
F34 C49 C50 125.3(14) . . ?
F35B C49 C50 110.4(16) . . ?
F36 C49 C50 107.3(16) . . ?
F35A C49 C50 99.7(16) . . ?
O8 C30B C31B 133(2) . . ?
O8 C30B C37A 49.1(15) . . ?
C31B C30B C37A 150(3) . . ?
O8 C30B C38 99(2) . . ?
C31B C30B C38 124(2) . . ?
C37A C30B C38 53.3(14) . . ?
C32B C31B C30B 119(2) . . ?
C32B C31B H31B 120.3 . . ?
C30B C31B H31B 120.5 . . ?
C32A C32B O10 70.4(19) . . ?
C32A C32B C31B 129(3) . . ?
O10 C32B C31B 123(2) . . ?
C32A C32B C33 75.3(19) . . ?
O10 C32B C33 119.9(19) . . ?
C31B C32B C33 117(2) . . ?
O9 C37B C36B 127(3) . . ?
O9 C37B C30A 56.0(13) . . ?
C36B C37B C30A 163(3) . . ?
O9 C37B C29 107(2) . . ?
C36B C37B C29 124(2) . . ?
C30A C37B C29 61.4(15) . . ?
C37B C36B C35 126(2) . . ?
C37B C36B C36A 128(2) . . ?
C35 C36B C36A 44.5(10) . . ?
C37B C36B H36B 116.7 . . ?
C35 C36B H36B 117.0 . . ?
C36A C36B H36B 96.4 . . ?
C48 F25 F27B 59.0(19) . . ?
F25 C48 F26 125.8(18) . . ?
F25 C48 F27A 85.6(18) . . ?
F26 C48 F27A 91(2) . . ?
F25 C48 F27B 78(3) . . ?
F26 C48 F27B 84(2) . . ?
F25 C48 C47 117.9(14) . . ?
F26 C48 C47 115.7(16) . . ?
F27A C48 C47 101.9(19) . . ?
F27B C48 C47 101(2) . . ?
C48 F27B F25 43.1(14) . . ?
F10 C34 F12 112.8(13) . . ?
F10 C34 F11 99.2(13) . . ?
F12 C34 F11 109.3(12) . . ?
F10 C34 C35 115.9(11) . . ?
F12 C34 C35 117.0(14) . . ?
F11 C34 C35 99.8(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 N2 C7 85.7(10) . . . . ?
Dy1 O2 N2 C4 -89.0(8) . . . . ?
Cu1 O1 N1 C7 -147.7(14) . . . . ?
Cu1 O1 N1 C1 47(2) . . . . ?
C17 N3 C18 C14 0.5(12) . . . . ?
Cu2 N3 C18 C14 -177.6(6) . . . . ?
Cu3 O16 C57 C56 -3.7(15) . . . . ?
Cu3 O16 C57 C58 -179.7(7) . . . . ?
Cu2 O14 C50 C51 7.6(17) . . . . ?
Cu2 O14 C50 C49 -179.4(10) . . . . ?
C22 N4 C23 C19 1.7(13) . . . . ?
Cu3 N4 C23 C19 -175.9(6) . . . . ?
C8 C9 C10 C11 2.0(12) . . . . ?
C8 C9 C10 C14 -179.7(7) . . . . ?
N3 C18 C14 C15 -1.2(12) . . . . ?
N3 C18 C14 C10 176.3(7) . . . . ?
C11 C10 C14 C18 -34.8(12) . . . . ?
C9 C10 C14 C18 146.9(8) . . . . ?
C11 C10 C14 C15 142.6(8) . . . . ?
C9 C10 C14 C15 -35.7(11) . . . . ?
C10 C9 C8 C13 -3.2(12) . . . . ?
C10 C9 C8 C7 -179.0(7) . . . . ?
Cu2 O15 C52 C51 -8.2(14) . . . . ?
Cu2 O15 C52 C53 173.7(6) . . . . ?
C9 C8 C13 C12 1.9(12) . . . . ?
C7 C8 C13 C12 177.8(7) . . . . ?
C8 C13 C12 C11 0.7(12) . . . . ?
C8 C13 C12 C19 -175.6(7) . . . . ?
O2 N2 C7 N1 178.4(7) . . . . ?
C4 N2 C7 N1 -6.7(9) . . . . ?
O2 N2 C7 C8 2.0(13) . . . . ?
C4 N2 C7 C8 176.9(7) . . . . ?
O1 N1 C7 N2 -179.3(8) . . . . ?
C1 N1 C7 N2 -12.5(9) . . . . ?
O1 N1 C7 C8 -2.8(13) . . . . ?
C1 N1 C7 C8 164.0(7) . . . . ?
C13 C8 C7 N2 42.3(12) . . . . ?
C9 C8 C7 N2 -141.8(8) . . . . ?
C13 C8 C7 N1 -133.5(8) . . . . ?
C9 C8 C7 N1 42.4(12) . . . . ?
C18 N3 C17 C16 0.4(13) . . . . ?
Cu2 N3 C17 C16 178.5(7) . . . . ?
Cu1 O4 C27 C26 7.1(13) . . . . ?
Cu1 O4 C27 C28 -172.8(6) . . . . ?
N4 C23 C19 C20 -1.7(12) . . . . ?
N4 C23 C19 C12 176.1(7) . . . . ?
C13 C12 C19 C23 -30.6(11) . . . . ?
C11 C12 C19 C23 153.2(8) . . . . ?
C13 C12 C19 C20 147.1(9) . . . . ?
C11 C12 C19 C20 -29.1(12) . . . . ?
O4 C27 C26 C25 4.9(15) . . . . ?
C28 C27 C26 C25 -175.2(9) . . . . ?
C9 C10 C11 C12 0.6(13) . . . . ?
C14 C10 C11 C12 -177.7(7) . . . . ?
C13 C12 C11 C10 -1.9(12) . . . . ?
C19 C12 C11 C10 174.3(8) . . . . ?
N3 C17 C16 C15 -0.5(14) . . . . ?
O2 N2 C4 C5 -41.2(10) . . . . ?
C7 N2 C4 C5 143.6(8) . . . . ?
O2 N2 C4 C6 78.9(9) . . . . ?
C7 N2 C4 C6 -96.4(8) . . . . ?
O2 N2 C4 C1 -163.2(7) . . . . ?
C7 N2 C4 C1 21.6(9) . . . . ?
Cu1 O3 C25 C26 -8.3(13) . . . . ?
Cu1 O3 C25 C24 174.0(6) . . . . ?
C27 C26 C25 O3 -4.1(15) . . . . ?
C27 C26 C25 C24 173.5(9) . . . . ?
C17 C16 C15 C14 -0.3(14) . . . . ?
C18 C14 C15 C16 1.1(12) . . . . ?
C10 C14 C15 C16 -176.4(8) . . . . ?
Dy1 O6 C40 C41 16.2(15) . . . . ?
Dy1 O6 C40 C39 -163.0(7) . . . . ?
C23 N4 C22 C21 -0.5(15) . . . . ?
Cu3 N4 C22 C21 177.1(8) . . . . ?
Cu2 O13 C45 C46 13.9(15) . . . . ?
Cu2 O13 C45 C44 -170.9(7) . . . . ?
F28 C44 C45 O13 169.2(12) . . . . ?
F29 C44 C45 O13 -65.8(14) . . . . ?
F30 C44 C45 O13 50.3(14) . . . . ?
F28 C44 C45 C46 -14.9(18) . . . . ?
F29 C44 C45 C46 110.1(13) . . . . ?
F30 C44 C45 C46 -133.9(12) . . . . ?
O1 N1 C1 C2 74.2(11) . . . . ?
C7 N1 C1 C2 -92.8(8) . . . . ?
O1 N1 C1 C3 -45.3(12) . . . . ?
C7 N1 C1 C3 147.7(8) . . . . ?
O1 N1 C1 C4 -168.2(8) . . . . ?
C7 N1 C1 C4 24.8(9) . . . . ?
N2 C4 C1 N1 -25.4(7) . . . . ?
C5 C4 C1 N1 -143.5(7) . . . . ?
C6 C4 C1 N1 87.1(8) . . . . ?
N2 C4 C1 C2 86.2(8) . . . . ?
C5 C4 C1 C2 -31.9(11) . . . . ?
C6 C4 C1 C2 -161.3(8) . . . . ?
N2 C4 C1 C3 -143.3(7) . . . . ?
C5 C4 C1 C3 98.5(10) . . . . ?
C6 C4 C1 C3 -30.9(10) . . . . ?
O4 C27 C28 F6 -37.5(13) . . . . ?
C26 C27 C28 F6 142.5(11) . . . . ?
O4 C27 C28 F4 79.0(12) . . . . ?
C26 C27 C28 F4 -101.0(11) . . . . ?
O4 C27 C28 F5 -161.4(9) . . . . ?
C26 C27 C28 F5 18.6(14) . . . . ?
C23 C19 C20 C21 0.5(14) . . . . ?
C12 C19 C20 C21 -177.3(9) . . . . ?
Cu3 O17 C55 C56 -4.5(13) . . . . ?
Cu3 O17 C55 C54 172.7(8) . . . . ?
Dy1 O5 C42 C41 -16.7(15) . . . . ?
Dy1 O5 C42 C43 163.5(6) . . . . ?
O6 C40 C41 C42 1.7(16) . . . . ?
C39 C40 C41 C42 -179.1(10) . . . . ?
O5 C42 C41 C40 -1.8(16) . . . . ?
C43 C42 C41 C40 178.0(9) . . . . ?
O3 C25 C24 F3 -171.6(9) . . . . ?
C26 C25 C24 F3 10.4(14) . . . . ?
O3 C25 C24 F1 64.3(13) . . . . ?
C26 C25 C24 F1 -113.7(12) . . . . ?
O3 C25 C24 F2 -52.5(12) . . . . ?
C26 C25 C24 F2 129.5(10) . . . . ?
O16 C57 C58 F37 -169.7(11) . . . . ?
C56 C57 C58 F37 13.7(16) . . . . ?
O16 C57 C58 F38 -44.0(13) . . . . ?
C56 C57 C58 F38 139.4(11) . . . . ?
O16 C57 C58 F39 72.1(11) . . . . ?
C56 C57 C58 F39 -104.5(11) . . . . ?
O15 C52 C53 F32 -59.7(11) . . . . ?
C51 C52 C53 F32 122.0(11) . . . . ?
O15 C52 C53 F33 178.7(9) . . . . ?
C51 C52 C53 F33 0.4(14) . . . . ?
O15 C52 C53 F31 59.2(11) . . . . ?
C51 C52 C53 F31 -119.1(10) . . . . ?
O15 C52 C51 C50 -1.8(17) . . . . ?
C53 C52 C51 C50 176.2(10) . . . . ?
O14 C50 C51 C52 2.1(19) . . . . ?
C49 C50 C51 C52 -170.3(13) . . . . ?
O13 C45 C46 C47 5.2(19) . . . . ?
C44 C45 C46 C47 -169.8(11) . . . . ?
O16 C57 C56 C55 1.3(18) . . . . ?
C58 C57 C56 C55 177.1(10) . . . . ?
O17 C55 C56 C57 3.5(18) . . . . ?
C54 C55 C56 C57 -173.6(11) . . . . ?
O17 C55 C54 F42 -103.6(14) . . . . ?
C56 C55 C54 F42 73.9(17) . . . . ?
O17 C55 C54 F41 29.4(18) . . . . ?
C56 C55 C54 F41 -153.1(12) . . . . ?
O17 C55 C54 F40 147.9(11) . . . . ?
C56 C55 C54 F40 -34.7(17) . . . . ?
N4 C22 C21 C20 -0.6(17) . . . . ?
C19 C20 C21 C22 0.6(17) . . . . ?
Cu2 O12 C47 C46 -11.7(17) . . . . ?
Cu2 O12 C47 C48 170.8(12) . . . . ?
C45 C46 C47 O12 -5(2) . . . . ?
C45 C46 C47 C48 172.6(15) . . . . ?
O6 C40 C39 F22 81.6(14) . . . . ?
C41 C40 C39 F22 -97.7(13) . . . . ?
O6 C40 C39 F24 -41.8(13) . . . . ?
C41 C40 C39 F24 138.9(10) . . . . ?
O6 C40 C39 F23 -155.0(10) . . . . ?
C41 C40 C39 F23 25.7(15) . . . . ?
C37B O9 C30A C31A 136(2) . . . . ?
Dy1 O9 C30A C31A 13(3) . . . . ?
Dy1 O9 C30A C37B -122.8(16) . . . . ?
C37B O9 C30A C29 -38.5(17) . . . . ?
Dy1 O9 C30A C29 -161.4(9) . . . . ?
F15 C29 C30A O9 -50(2) . . . . ?
F13 C29 C30A O9 90.2(19) . . . . ?
F14 C29 C30A O9 -156.5(14) . . . . ?
C37B C29 C30A O9 34.6(14) . . . . ?
F15 C29 C30A C31A 134.8(17) . . . . ?
F13 C29 C30A C31A -85(2) . . . . ?
F14 C29 C30A C31A 28(2) . . . . ?
C37B C29 C30A C31A -141(2) . . . . ?
F15 C29 C30A C37B -84.3(19) . . . . ?
F13 C29 C30A C37B 56(2) . . . . ?
F14 C29 C30A C37B 168.9(19) . . . . ?
Dy1 O7 C35 C36A -30(2) . . . . ?
Dy1 O7 C35 C34 170.2(8) . . . . ?
Dy1 O7 C35 C36B 57.7(17) . . . . ?
O5 C42 C43 F20 -84.0(14) . . . . ?
C41 C42 C43 F20 96.2(13) . . . . ?
O5 C42 C43 F19 38.5(14) . . . . ?
C41 C42 C43 F19 -141.3(11) . . . . ?
O5 C42 C43 F21 155.6(11) . . . . ?
C41 C42 C43 F21 -24.2(15) . . . . ?
O9 C30A C31A C32A -3(3) . . . . ?
C37B C30A C31A C32A 84(3) . . . . ?
C29 C30A C31A C32A 171.4(15) . . . . ?
C49 F34 F35A F36 36.2(13) . . . . ?
F34 F35A F36 C49 -30.5(11) . . . . ?
C49 F35A F36 F35B 17.8(15) . . . . ?
F34 F35A F36 F35B -12.7(15) . . . . ?
C49 F35B F36 F35A -19.8(17) . . . . ?
C30B O8 C37A C36A 158(3) . . . . ?
Dy1 O8 C37A C36A 17(3) . . . . ?
C30B O8 C37A C38 -23(2) . . . . ?
Dy1 O8 C37A C38 -164.2(12) . . . . ?
Dy1 O8 C37A C30B -141.1(16) . . . . ?
O8 C37A C36A C35 -5(3) . . . . ?
C38 C37A C36A C35 176.0(18) . . . . ?
C30B C37A C36A C35 72(7) . . . . ?
O8 C37A C36A C36B -65(3) . . . . ?
C38 C37A C36A C36B 116(2) . . . . ?
C30B C37A C36A C36B 12(7) . . . . ?
O7 C35 C36A C37A 11(3) . . . . ?
C34 C35 C36A C37A 171.1(16) . . . . ?
C36B C35 C36A C37A -90(2) . . . . ?
O7 C35 C36A C36B 101.6(18) . . . . ?
C34 C35 C36A C36B -98.5(14) . . . . ?
O8 C37A C38 F7 106(3) . . . . ?
C36A C37A C38 F7 -74(3) . . . . ?
C30B C37A C38 F7 88(3) . . . . ?
O8 C37A C38 F8 -25(3) . . . . ?
C36A C37A C38 F8 154(3) . . . . ?
C30B C37A C38 F8 -43(3) . . . . ?
O8 C37A C38 F9 -85(2) . . . . ?
C36A C37A C38 F9 94(2) . . . . ?
C30B C37A C38 F9 -103(2) . . . . ?
O8 C37A C38 C30B 17.9(16) . . . . ?
C36A C37A C38 C30B -163(2) . . . . ?
F7 C38 F9 F8 -71(5) . . . . ?
C37A C38 F9 F8 125(2) . . . . ?
C30B C38 F9 F8 62.8(19) . . . . ?
F8 C38 F9A F7 98(3) . . . . ?
Dy1 O10 C32A C32B 124.3(18) . . . . ?
C32B O10 C32A C31A -129(3) . . . . ?
Dy1 O10 C32A C31A -4(2) . . . . ?
C32B O10 C32A C33 50.4(18) . . . . ?
Dy1 O10 C32A C33 174.6(7) . . . . ?
C30A C31A C32A C32B -90(3) . . . . ?
C30A C31A C32A O10 -1(3) . . . . ?
C30A C31A C32A C33 179.7(15) . . . . ?
F16 C33 C32A C32B -28(2) . . . . ?
F17 C33 C32A C32B -144(2) . . . . ?
F18 C33 C32A C32B 100(2) . . . . ?
F16 C33 C32A O10 -76.5(17) . . . . ?
F17 C33 C32A O10 167.8(13) . . . . ?
F18 C33 C32A O10 52.2(17) . . . . ?
C32B C33 C32A O10 -48.1(17) . . . . ?
F16 C33 C32A C31A 102.7(18) . . . . ?
F17 C33 C32A C31A -13.0(19) . . . . ?
F18 C33 C32A C31A -128.7(14) . . . . ?
C32B C33 C32A C31A 131(2) . . . . ?
F8 C38 F7 F9A -117(3) . . . . ?
F7 C38 F8 F9 143(3) . . . . ?
C37A C38 F8 F9 -79(3) . . . . ?
C30B C38 F8 F9 -117(2) . . . . ?
F35A F34 C49 F35B -139.9(19) . . . . ?
F35A F34 C49 F36 -57(2) . . . . ?
F35A F34 C49 C50 94(2) . . . . ?
F36 F35B C49 F34 120.6(19) . . . . ?
F36 F35B C49 F35A 34(3) . . . . ?
F36 F35B C49 C50 -104.0(18) . . . . ?
F35A F36 C49 F34 61(2) . . . . ?
F35B F36 C49 F34 -97(3) . . . . ?
F35A F36 C49 F35B 158.1(19) . . . . ?
F35B F36 C49 F35A -158.1(19) . . . . ?
F35A F36 C49 C50 -94.2(18) . . . . ?
F35B F36 C49 C50 107.7(18) . . . . ?
F36 F35A C49 F34 -130.7(17) . . . . ?
F36 F35A C49 F35B -35(3) . . . . ?
F34 F35A C49 F35B 96(3) . . . . ?
F34 F35A C49 F36 130.7(17) . . . . ?
F36 F35A C49 C50 105.0(15) . . . . ?
F34 F35A C49 C50 -124.3(14) . . . . ?
O14 C50 C49 F34 10(3) . . . . ?
C51 C50 C49 F34 -177(2) . . . . ?
O14 C50 C49 F35B -112.7(16) . . . . ?
C51 C50 C49 F35B 61(2) . . . . ?
O14 C50 C49 F36 164.6(14) . . . . ?
C51 C50 C49 F36 -22(2) . . . . ?
O14 C50 C49 F35A 92.9(16) . . . . ?
C51 C50 C49 F35A -93.8(17) . . . . ?
C37A O8 C30B C31B -139(4) . . . . ?
Dy1 O8 C30B C31B 0(5) . . . . ?
Dy1 O8 C30B C37A 139.6(17) . . . . ?
C37A O8 C30B C38 19.4(17) . . . . ?
Dy1 O8 C30B C38 159.0(11) . . . . ?
C36A C37A C30B O8 -92(6) . . . . ?
C38 C37A C30B O8 156(2) . . . . ?
O8 C37A C30B C31B 107(5) . . . . ?
C36A C37A C30B C31B 15(9) . . . . ?
C38 C37A C30B C31B -97(5) . . . . ?
O8 C37A C30B C38 -156(2) . . . . ?
C36A C37A C30B C38 112(6) . . . . ?
F7 C38 C30B O8 -136(2) . . . . ?
F8 C38 C30B O8 126(2) . . . . ?
F9 C38 C30B O8 71(3) . . . . ?
C37A C38 C30B O8 -18.2(16) . . . . ?
F7 C38 C30B C31B 25(4) . . . . ?
F8 C38 C30B C31B -73(3) . . . . ?
F9 C38 C30B C31B -128(3) . . . . ?
C37A C38 C30B C31B 143(3) . . . . ?
F7 C38 C30B C37A -118(2) . . . . ?
F8 C38 C30B C37A 144(2) . . . . ?
F9 C38 C30B C37A 89(2) . . . . ?
O8 C30B C31B C32B 0(6) . . . . ?
C37A C30B C31B C32B -79(5) . . . . ?
C38 C30B C31B C32B -154(3) . . . . ?
C31A C32A C32B O10 117(3) . . . . ?
C33 C32A C32B O10 -129.9(13) . . . . ?
O10 C32A C32B C31B -117(3) . . . . ?
C31A C32A C32B C31B 0(5) . . . . ?
C33 C32A C32B C31B 113(3) . . . . ?
O10 C32A C32B C33 129.9(13) . . . . ?
C31A C32A C32B C33 -113(3) . . . . ?
Dy1 O10 C32B C32A -108.2(19) . . . . ?
C32A O10 C32B C31B 125(4) . . . . ?
Dy1 O10 C32B C31B 17(4) . . . . ?
C32A O10 C32B C33 -58.9(19) . . . . ?
Dy1 O10 C32B C33 -167.1(9) . . . . ?
C30B C31B C32B C32A 83(4) . . . . ?
C30B C31B C32B O10 -8(5) . . . . ?
C30B C31B C32B C33 176(3) . . . . ?
F16 C33 C32B C32A 156.4(17) . . . . ?
F17 C33 C32B C32A 48(3) . . . . ?
F18 C33 C32B C32A -94(2) . . . . ?
F16 C33 C32B O10 -147(2) . . . . ?
F17 C33 C32B O10 104(3) . . . . ?
F18 C33 C32B O10 -38(3) . . . . ?
C32A C33 C32B O10 56(2) . . . . ?
F16 C33 C32B C31B 29(2) . . . . ?
F17 C33 C32B C31B -79(3) . . . . ?
F18 C33 C32B C31B 139(2) . . . . ?
C32A C33 C32B C31B -127(3) . . . . ?
C30A O9 C37B C36B -160(3) . . . . ?
Dy1 O9 C37B C36B -30(3) . . . . ?
Dy1 O9 C37B C30A 130.1(12) . . . . ?
C30A O9 C37B C29 35.4(13) . . . . ?
Dy1 O9 C37B C29 165.5(8) . . . . ?
C31A C30A C37B O9 -115(3) . . . . ?
C29 C30A C37B O9 140.9(15) . . . . ?
O9 C30A C37B C36B 106(10) . . . . ?
C31A C30A C37B C36B -9(11) . . . . ?
C29 C30A C37B C36B -113(9) . . . . ?
O9 C30A C37B C29 -140.9(15) . . . . ?
C31A C30A C37B C29 104(3) . . . . ?
F15 C29 C37B O9 80.9(19) . . . . ?
F13 C29 C37B O9 -167.5(17) . . . . ?
F14 C29 C37B O9 -56(4) . . . . ?
C30A C29 C37B O9 -33.2(13) . . . . ?
F15 C29 C37B C36B -85(3) . . . . ?
F13 C29 C37B C36B 27(3) . . . . ?
F14 C29 C37B C36B 138(4) . . . . ?
C30A C29 C37B C36B 161(3) . . . . ?
F15 C29 C37B C30A 114.0(17) . . . . ?
F13 C29 C37B C30A -134.3(16) . . . . ?
F14 C29 C37B C30A -23(4) . . . . ?
O9 C37B C36B C35 7(4) . . . . ?
C30A C37B C36B C35 -87(10) . . . . ?
C29 C37B C36B C35 169.6(19) . . . . ?
O9 C37B C36B C36A 64(4) . . . . ?
C30A C37B C36B C36A -30(11) . . . . ?
C29 C37B C36B C36A -134(2) . . . . ?
O7 C35 C36B C37B -17(3) . . . . ?
C36A C35 C36B C37B 110(3) . . . . ?
C34 C35 C36B C37B -139(3) . . . . ?
O7 C35 C36B C36A -126.8(15) . . . . ?
C34 C35 C36B C36A 111.0(14) . . . . ?
F27B F25 C48 F26 -74(4) . . . . ?
F27B F25 C48 C47 97(3) . . . . ?
O12 C47 C48 F25 -4(3) . . . . ?
C46 C47 C48 F25 178(2) . . . . ?
O12 C47 C48 F26 167(2) . . . . ?
C46 C47 C48 F26 -11(3) . . . . ?
O12 C47 C48 F27A -96(2) . . . . ?
C46 C47 C48 F27A 86.5(19) . . . . ?
O12 C47 C48 F27B 78(2) . . . . ?
C46 C47 C48 F27B -100(2) . . . . ?
F26 C48 F27B F25 128.5(16) . . . . ?
C47 C48 F27B F25 -116.4(15) . . . . ?
O7 C35 C34 F10 24(2) . . . . ?
C36A C35 C34 F10 -138.2(16) . . . . ?
C36B C35 C34 F10 139.1(17) . . . . ?
O7 C35 C34 F12 161.2(13) . . . . ?
C36A C35 C34 F12 -1(2) . . . . ?
C36B C35 C34 F12 -83.9(19) . . . . ?
O7 C35 C34 F11 -81.1(14) . . . . ?
C36A C35 C34 F11 116.4(15) . . . . ?
C36B C35 C34 F11 33.8(15) . . . . ?

_refine_diff_density_max         2.050
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.146



