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

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

data_Tb-Cu
_database_code_depnum_ccdc_archive 'CCDC 2142418'
loop_
_audit_author_name
_audit_author_address
'CY Jin'
;Nankai University
China
;
_audit_update_record             
;
2022-03-26 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2019-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C47 H34 Cu F30 N7 O14 Tb), C84 H66 Cu F48 N14 O24 Tb2'
_chemical_formula_sum            'C178 H134 Cu3 F108 N28 O52 Tb4'
_chemical_formula_weight         6375.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.696(3)
_cell_length_b                   21.242(4)
_cell_length_c                   21.576(4)
_cell_angle_alpha                85.11(3)
_cell_angle_beta                 71.23(3)
_cell_angle_gamma                85.78(3)
_cell_volume                     6346(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12418
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.8824
_cell_measurement_theta_min      1.3418
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple-green
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       strip
_exptl_crystal_F_000             3133
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1800
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61509
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.342
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                16599
_reflns_number_total             22348
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2014)'
_refine_diff_density_max         2.116
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1677
_refine_ls_number_reflns         22348
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0820
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1401P)²+24.1532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2531
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C68-C67
 1.4 with sigma of 0.01
3. Rigid bond restraints
 C20, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C25 \\sim C24 \\sim C26 \\sim O7: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C36(H36), C9(H9), C58(H58), C11(H11), C37(H37), C56(H56), C63(H63),
 C84(H84), C83(H83), C87(H87), C45(H45), C60(H60), C16(H16), C40(H40), C73(H73),
  C21(H21), C68(H68), C26(H26)
5.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C78(H78A,H78B,H78C), C48(H48A,H48B,H48C), C31(H31A,H31B,
 H31C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C51(H51A,H51B,H51C), C32(H32A,H32B,
 H32C), C1(H1A,H1B,H1C), C81(H81A,H81B,H81C), C3(H3A,H3B,H3C), C79(H79A,H79B,
 H79C), C76(H76A,H76B,H76C), C34(H34A,H34B,H34C), C50(H50A,H50B,H50C), C53(H53A,
 H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.33258(3) 0.36785(2) 0.33961(2) 0.04027(15) Uani 1 1 d . . . . .
Tb2 Tb -0.05178(3) 0.04853(2) 0.25416(2) 0.03909(15) Uani 1 1 d . . . . .
Cu2 Cu 0.0000 0.5000 0.0000 0.0309(3) Uani 1 2 d S T P . .
Cu1 Cu 0.47362(8) 0.30835(6) -0.15346(5) 0.0390(3) Uani 1 1 d . . . . .
F47 F 0.2220(12) -0.1173(12) 0.2841(11) 0.296(14) Uani 1 1 d . . . . .
N7 N 0.3756(5) 0.3306(4) -0.0705(3) 0.0336(16) Uani 1 1 d . . . . .
N14 N -0.0406(5) 0.4382(3) 0.0762(4) 0.0326(16) Uani 1 1 d . . . . .
O26 O 0.1379(5) 0.4974(3) 0.0065(3) 0.0433(15) Uani 1 1 d . . . . .
O12 O 0.5787(5) 0.3083(3) -0.2366(3) 0.0440(15) Uani 1 1 d . . . . .
O23 O 0.0009(5) 0.1021(3) 0.3287(3) 0.0430(15) Uani 1 1 d . . . . .
N4 N 0.3227(5) 0.1582(4) 0.2160(4) 0.0388(17) Uani 1 1 d . . . . .
O14 O 0.5691(4) 0.2935(3) -0.1086(3) 0.0453(16) Uani 1 1 d . . . . .
N12 N -0.0325(5) 0.3537(3) 0.1395(3) 0.0336(16) Uani 1 1 d . . . . .
N2 N 0.1269(5) 0.4331(4) 0.3085(4) 0.0387(18) Uani 1 1 d . . . . .
O1 O 0.0584(5) 0.4773(3) 0.1729(3) 0.0486(17) Uani 1 1 d . . . . .
O18 O -0.1568(5) 0.1378(3) 0.2864(3) 0.0475(16) Uani 1 1 d . . . . .
O25 O -0.0348(5) 0.5797(3) 0.0637(3) 0.0436(15) Uani 1 1 d . . . . .
O4 O 0.4302(4) 0.3236(3) 0.2406(3) 0.0413(15) Uani 1 1 d . . . . .
O2 O 0.1718(4) 0.3980(3) 0.3435(3) 0.0411(15) Uani 1 1 d . . . . .
O9 O 0.2833(5) 0.2624(3) 0.3373(3) 0.0408(15) Uani 1 1 d . . . . .
O16 O 0.1041(5) 0.0606(3) 0.1787(3) 0.0446(16) Uani 1 1 d . . . . .
N3 N 0.3046(5) 0.2160(4) 0.2986(4) 0.0392(18) Uani 1 1 d . . . . .
N11 N -0.0419(6) 0.2562(4) 0.3762(4) 0.0445(19) Uani 1 1 d . . . . .
N5 N 0.2995(5) 0.3369(3) 0.0337(3) 0.0298(15) Uani 1 1 d . . . . .
O6 O 0.3205(6) 0.4526(4) 0.4048(3) 0.0577(19) Uani 1 1 d . . . . .
F52 F 0.3279(5) 0.5851(3) 0.0073(4) 0.076(2) Uani 1 1 d . . . . .
C13 C 0.2067(6) 0.3179(4) 0.2381(4) 0.0325(18) Uani 1 1 d . . . . .
H13 H 0.1813 0.3122 0.2835 0.039 Uiso 1 1 calc R . . . .
O3 O 0.3378(5) 0.4448(3) 0.2535(3) 0.0441(15) Uani 1 1 d . . . . .
C36 C 0.3842(6) 0.3215(4) -0.0106(4) 0.0314(18) Uani 1 1 d . . . . .
H36 H 0.4398 0.3069 -0.0011 0.038 Uiso 1 1 calc R . . . .
O11 O 0.3793(5) 0.3307(4) -0.1981(3) 0.0511(18) Uani 1 1 d . . . . .
N9 N 0.1452(6) 0.0883(4) 0.1213(4) 0.0406(18) Uani 1 1 d . . . . .
O13 O 0.4697(5) 0.2046(3) -0.1535(3) 0.0484(17) Uani 1 1 d . . . . .
O17 O -0.0707(5) 0.1031(3) 0.1582(3) 0.0483(17) Uani 1 1 d . . . . .
C10 C 0.2703(6) 0.3319(4) 0.1035(4) 0.0291(17) Uani 1 1 d . . . . .
O24 O -0.0429(6) 0.3163(3) 0.3650(3) 0.0546(18) Uani 1 1 d . . . . .
N10 N -0.0214(6) 0.1556(4) 0.3584(4) 0.0439(19) Uani 1 1 d . . . . .
C9 C 0.2153(6) 0.3812(4) 0.1385(4) 0.0307(18) Uani 1 1 d . . . . .
H9 H 0.1997 0.4180 0.1168 0.037 Uiso 1 1 calc R . . . .
F54 F 0.3149(4) 0.4854(3) 0.0217(4) 0.0676(19) Uani 1 1 d . . . . .
O5 O 0.2236(5) 0.3393(3) 0.4464(3) 0.0479(16) Uani 1 1 d . . . . .
N8 N 0.2044(6) 0.1601(4) 0.0420(4) 0.045(2) Uani 1 1 d . . . . .
C58 C -0.0253(6) 0.2854(4) 0.2324(4) 0.0300(17) Uani 1 1 d . . . . .
H58 H -0.0661 0.3141 0.2600 0.036 Uiso 1 1 calc R . . . .
O22 O 0.0617(5) -0.0194(3) 0.2894(3) 0.0491(17) Uani 1 1 d . . . . .
C11 C 0.2985(6) 0.2775(4) 0.1343(4) 0.0324(18) Uani 1 1 d . . . . .
H11 H 0.3384 0.2463 0.1099 0.039 Uiso 1 1 calc R . . . .
C55 C 0.0940(6) 0.1992(4) 0.1486(4) 0.038(2) Uani 1 1 d . . . . .
C8 C 0.1845(6) 0.3740(4) 0.2061(4) 0.0317(18) Uani 1 1 d . . . . .
N13 N -0.1169(6) 0.3863(4) 0.1728(4) 0.046(2) Uani 1 1 d . . . . .
O10 O 0.3183(6) 0.1407(3) 0.1615(4) 0.0518(18) Uani 1 1 d . . . . .
O20 O -0.1321(5) -0.0068(4) 0.3530(4) 0.058(2) Uani 1 1 d . . . . .
O7 O 0.4207(5) 0.3127(4) 0.4015(3) 0.0586(19) Uani 1 1 d . U . . .
N6 N 0.2328(5) 0.3557(4) 0.0023(4) 0.0368(17) Uani 1 1 d . . . . .
O21 O -0.0372(5) -0.0460(3) 0.2037(4) 0.0527(17) Uani 1 1 d . . . . .
C37 C 0.2817(6) 0.3525(4) -0.0597(4) 0.036(2) Uani 1 1 d . . . . .
H37 H 0.2557 0.3640 -0.0933 0.043 Uiso 1 1 calc R . . . .
C57 C -0.0001(6) 0.2967(4) 0.1646(4) 0.038(2) Uani 1 1 d . . . . .
O15 O 0.2249(6) 0.2143(3) 0.0131(4) 0.062(2) Uani 1 1 d . . . . .
C56 C 0.0589(7) 0.2536(4) 0.1229(4) 0.038(2) Uani 1 1 d . . . . .
H56 H 0.0749 0.2614 0.0777 0.046 Uiso 1 1 calc R . . . .
C63 C -0.2016(7) 0.1779(5) 0.1940(6) 0.054(3) Uani 1 1 d . . . . .
H63 H -0.2445 0.2056 0.1805 0.064 Uiso 1 1 calc R . . . .
C7 C 0.1295(6) 0.4246(4) 0.2472(4) 0.0347(19) Uani 1 1 d . . . . .
F36 F -0.2415(5) 0.2516(4) 0.3356(4) 0.079(2) Uani 1 1 d . . . . .
C12 C 0.2658(6) 0.2706(4) 0.2032(4) 0.0329(18) Uani 1 1 d . . . . .
C84 C -0.1176(7) 0.4366(5) 0.1324(5) 0.045(2) Uani 1 1 d . . . . .
H84 H -0.1664 0.4682 0.1415 0.054 Uiso 1 1 calc R . . . .
C59 C 0.0110(7) 0.2307(4) 0.2585(4) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.4732(6) 0.3481(5) 0.1847(4) 0.041(2) Uani 1 1 d . . . . .
F34 F -0.3385(6) 0.2506(4) 0.2784(4) 0.099(3) Uani 1 1 d . . . . .
C44 C 0.5448(7) 0.1722(5) -0.1570(5) 0.046(2) Uani 1 1 d . . . . .
C54 C 0.1482(7) 0.1508(4) 0.1061(4) 0.039(2) Uani 1 1 d . . . . .
N1 N 0.0727(5) 0.4702(4) 0.2289(4) 0.0393(18) Uani 1 1 d . . . . .
C35 C 0.2973(6) 0.2157(4) 0.2385(4) 0.0318(18) Uani 1 1 d . . . . .
C83 C 0.0111(6) 0.3863(4) 0.0820(4) 0.036(2) Uani 1 1 d . . . . .
H83 H 0.0688 0.3738 0.0512 0.043 Uiso 1 1 calc R . . . .
C30 C 0.3538(7) 0.1549(5) 0.3168(5) 0.043(2) Uani 1 1 d . . . . .
C86 C 0.0301(7) 0.6148(5) 0.0622(5) 0.044(2) Uani 1 1 d . . . . .
F26 F 0.5590(6) 0.1090(4) -0.2454(4) 0.085(2) Uani 1 1 d . . . . .
C87 C 0.1302(7) 0.6024(5) 0.0409(5) 0.045(2) Uani 1 1 d . . . . .
H87 H 0.1693 0.6340 0.0432 0.055 Uiso 1 1 calc R . . . .
F6 F 0.5155(7) 0.2451(4) 0.1495(4) 0.106(3) Uani 1 1 d . . . . .
C82 C -0.0168(6) 0.2151(4) 0.3279(4) 0.0355(19) Uani 1 1 d . . . . .
F51 F 0.0582(6) 0.7180(4) 0.0866(6) 0.121(4) Uani 1 1 d . . . . .
F2 F 0.3014(6) 0.5324(4) 0.1612(4) 0.094(3) Uani 1 1 d . . . . .
C88 C 0.1742(7) 0.5452(4) 0.0164(5) 0.040(2) Uani 1 1 d . . . . .
C33 C 0.3391(8) 0.1108(5) 0.2687(5) 0.051(3) Uani 1 1 d . . . . .
F3 F 0.4497(6) 0.5298(4) 0.1051(4) 0.091(3) Uani 1 1 d . . . . .
C77 C -0.0616(7) 0.1552(5) 0.4307(5) 0.047(2) Uani 1 1 d . . . . .
O8 O 0.4841(5) 0.4128(4) 0.3085(4) 0.066(2) Uani 1 1 d . . . . .
C62 C -0.1329(8) 0.1431(5) 0.1482(5) 0.048(2) Uani 1 1 d . . . . .
O19 O -0.2036(5) 0.0241(3) 0.2503(4) 0.0517(18) Uani 1 1 d . . . . .
C45 C 0.6263(7) 0.1894(5) -0.1417(5) 0.049(2) Uani 1 1 d . . . . .
H45 H 0.6791 0.1609 -0.1476 0.058 Uiso 1 1 calc R . . . .
F22 F 0.6534(6) 0.3057(6) -0.4057(3) 0.112(4) Uani 1 1 d . . . . .
F30 F 0.7005(6) 0.2729(5) -0.0413(5) 0.107(3) Uani 1 1 d . . . . .
F21 F 0.3228(6) 0.3681(6) -0.3412(4) 0.118(4) Uani 1 1 d . . . . .
C60 C 0.0737(6) 0.1880(4) 0.2162(4) 0.0357(19) Uani 1 1 d . . . . .
H60 H 0.1014 0.1528 0.2332 0.043 Uiso 1 1 calc R . . . .
F4 F 0.5524(7) 0.3163(4) 0.0769(3) 0.093(3) Uani 1 1 d . . . . .
F32 F -0.1492(10) 0.1024(5) 0.0555(5) 0.132(4) Uani 1 1 d . . . . .
C64 C -0.2075(7) 0.1721(5) 0.2589(5) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.0151(8) 0.5103(5) 0.2848(5) 0.052(3) Uani 1 1 d . . . . .
F19 F 0.2436(6) 0.3859(6) -0.2429(4) 0.113(4) Uani 1 1 d . . . . .
C15 C 0.3957(8) 0.4529(5) 0.1968(5) 0.052(3) Uani 1 1 d . . . . .
C18 C 0.5459(8) 0.3028(5) 0.1379(5) 0.048(2) Uani 1 1 d . . . . .
F31 F -0.0362(8) 0.1657(5) 0.0379(4) 0.103(3) Uani 1 1 d . . . . .
C49 C 0.2531(8) 0.1007(5) 0.0120(5) 0.051(3) Uani 1 1 d . . . . .
F27 F 0.6225(7) 0.0685(4) -0.1760(6) 0.118(4) Uani 1 1 d . . . . .
F25 F 0.4687(7) 0.0765(4) -0.1534(5) 0.107(3) Uani 1 1 d . . . . .
C43 C 0.5486(8) 0.1062(6) -0.1809(6) 0.060(3) Uani 1 1 d . . . . .
C80 C -0.0503(8) 0.2244(5) 0.4426(4) 0.050(3) Uani 1 1 d . . . . .
F8 F 0.1592(7) 0.3432(6) 0.6148(4) 0.127(4) Uani 1 1 d . . . . .
F49 F -0.0482(8) 0.7104(4) 0.0445(5) 0.109(3) Uani 1 1 d . . . . .
F10 F 0.2572(10) 0.5587(6) 0.4784(7) 0.150(5) Uani 1 1 d . . . . .
F28 F 0.7627(7) 0.3099(7) -0.1367(6) 0.142(5) Uani 1 1 d . . . . .
C16 C 0.4637(7) 0.4097(5) 0.1599(5) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.5031 0.4225 0.1182 0.055 Uiso 1 1 calc R . . . .
F23 F 0.7060(9) 0.2519(7) -0.3402(6) 0.175(7) Uani 1 1 d . . . . .
F7 F 0.0642(7) 0.3453(7) 0.5569(5) 0.138(5) Uani 1 1 d . . . . .
F50 F -0.0765(7) 0.6774(4) 0.1402(5) 0.108(3) Uani 1 1 d . . . . .
C46 C 0.6288(7) 0.2465(6) -0.1186(5) 0.052(3) Uani 1 1 d . . . . .
C52 C 0.1963(9) 0.0496(5) 0.0632(5) 0.057(3) Uani 1 1 d . . . . .
C41 C 0.5665(8) 0.3126(6) -0.2918(5) 0.055(3) Uani 1 1 d . . . . .
C29 C 0.4574(7) 0.1695(5) 0.3057(5) 0.051(3) Uani 1 1 d . . . . .
H29A H 0.4831 0.1909 0.2632 0.077 Uiso 1 1 calc GR . . . .
H29B H 0.4945 0.1307 0.3079 0.077 Uiso 1 1 calc GR . . . .
H29C H 0.4602 0.1960 0.3388 0.077 Uiso 1 1 calc GR . . . .
F53 F 0.3171(5) 0.5338(4) -0.0708(4) 0.086(2) Uani 1 1 d . . . . .
C5 C 0.0679(7) 0.4909(5) 0.3366(5) 0.049(2) Uani 1 1 d . . . . .
C65 C -0.2834(8) 0.2138(7) 0.3074(7) 0.071(4) Uani 1 1 d . . . . .
C47 C 0.7214(9) 0.2591(8) -0.1001(8) 0.075(4) Uani 1 1 d . . . . .
C78 C -0.0054(9) 0.1034(7) 0.4610(5) 0.067(3) Uani 1 1 d . . . . .
H78A H -0.0218 0.0624 0.4538 0.100 Uiso 1 1 calc GR . . . .
H78B H -0.0220 0.1079 0.5073 0.100 Uiso 1 1 calc GR . . . .
H78C H 0.0625 0.1080 0.4407 0.100 Uiso 1 1 calc GR . . . .
F35 F -0.3413(5) 0.1780(5) 0.3538(4) 0.096(3) Uani 1 1 d . . . . .
C48 C 0.2444(10) 0.1008(6) -0.0571(5) 0.067(3) Uani 1 1 d . . . . .
H48A H 0.1782 0.0975 -0.0538 0.100 Uiso 1 1 calc GR . . . .
H48B H 0.2819 0.0655 -0.0791 0.100 Uiso 1 1 calc GR . . . .
H48C H 0.2677 0.1395 -0.0816 0.100 Uiso 1 1 calc GR . . . .
C85 C -0.0084(8) 0.6808(6) 0.0862(6) 0.056(3) Uani 1 1 d . . . . .
F5 F 0.6290(6) 0.3031(6) 0.1433(6) 0.130(4) Uani 1 1 d . . . . .
F33 F -0.1821(9) 0.2004(6) 0.0646(4) 0.153(6) Uani 1 1 d . . . . .
C31 C 0.3085(9) 0.1359(7) 0.3879(6) 0.070(4) Uani 1 1 d . . . . .
H31A H 0.3213 0.1664 0.4140 0.105 Uiso 1 1 calc GR . . . .
H31B H 0.3348 0.0951 0.3979 0.105 Uiso 1 1 calc GR . . . .
H31C H 0.2402 0.1341 0.3974 0.105 Uiso 1 1 calc GR . . . .
F9 F 0.1429(16) 0.2667(6) 0.5655(8) 0.213(9) Uani 1 1 d . . . . .
C75 C 0.1417(10) -0.1068(8) 0.3267(8) 0.084(5) Uani 1 1 d . . . . .
C67 C -0.2528(10) -0.0221(7) 0.2740(9) 0.098(6) Uani 1 1 d D . . . .
C19 C 0.1472(11) 0.3269(7) 0.5598(6) 0.071(4) Uani 1 1 d . . . . .
C6 C 0.0060(9) 0.4733(7) 0.4057(5) 0.067(3) Uani 1 1 d . . . . .
H6A H -0.0375 0.4420 0.4049 0.100 Uiso 1 1 calc GR . . . .
H6B H -0.0301 0.5102 0.4249 0.100 Uiso 1 1 calc GR . . . .
H6C H 0.0461 0.4565 0.4311 0.100 Uiso 1 1 calc GR . . . .
F1 F 0.4049(9) 0.5620(4) 0.2008(5) 0.122(4) Uani 1 1 d . . . . .
C4 C 0.1422(10) 0.5369(7) 0.3374(9) 0.096(6) Uani 1 1 d . . . . .
H4A H 0.1725 0.5216 0.3694 0.143 Uiso 1 1 calc GR . . . .
H4B H 0.1109 0.5777 0.3484 0.143 Uiso 1 1 calc GR . . . .
H4C H 0.1898 0.5406 0.2948 0.143 Uiso 1 1 calc GR . . . .
F46 F 0.1642(15) -0.0710(6) 0.3636(10) 0.225(11) Uani 1 1 d . . . . .
C14 C 0.3897(9) 0.5205(5) 0.1651(6) 0.060(3) Uani 1 1 d . . . . .
C51 C 0.1133(12) 0.0224(7) 0.0456(7) 0.097(5) Uani 1 1 d . . . . .
H51A H 0.0864 -0.0115 0.0770 0.145 Uiso 1 1 calc GR . . . .
H51B H 0.1378 0.0067 0.0026 0.145 Uiso 1 1 calc GR . . . .
H51C H 0.0643 0.0551 0.0463 0.145 Uiso 1 1 calc GR . . . .
C38 C 0.3064(10) 0.3433(9) -0.2796(7) 0.081(4) Uani 1 1 d . . . . .
C40 C 0.4841(9) 0.3232(6) -0.3078(5) 0.064(3) Uani 1 1 d . . . . .
H40 H 0.4862 0.3234 -0.3513 0.077 Uiso 1 1 calc R . . . .
C32 C 0.4264(10) 0.0673(6) 0.2348(7) 0.073(4) Uani 1 1 d . . . . .
H32A H 0.4171 0.0513 0.1970 0.110 Uiso 1 1 calc GR . . . .
H32B H 0.4329 0.0326 0.2648 0.110 Uiso 1 1 calc GR . . . .
H32C H 0.4837 0.0908 0.2212 0.110 Uiso 1 1 calc GR . . . .
C39 C 0.3948(9) 0.3339(6) -0.2582(6) 0.063(3) Uani 1 1 d . . . . .
C1 C 0.0167(12) 0.5763(6) 0.2611(7) 0.084(4) Uani 1 1 d . . . . .
H1A H 0.0822 0.5879 0.2413 0.125 Uiso 1 1 calc GR . . . .
H1B H -0.0144 0.6021 0.2971 0.125 Uiso 1 1 calc GR . . . .
H1C H -0.0165 0.5826 0.2292 0.125 Uiso 1 1 calc GR . . . .
C81 C 0.0450(9) 0.2355(6) 0.4534(6) 0.069(3) Uani 1 1 d . . . . .
H81A H 0.0974 0.2188 0.4183 0.104 Uiso 1 1 calc GR . . . .
H81B H 0.0463 0.2146 0.4944 0.104 Uiso 1 1 calc GR . . . .
H81C H 0.0513 0.2801 0.4542 0.104 Uiso 1 1 calc GR . . . .
C3 C -0.0872(7) 0.4872(7) 0.3057(6) 0.069(4) Uani 1 1 d . . . . .
H3A H -0.1096 0.4896 0.2684 0.104 Uiso 1 1 calc GR . . . .
H3B H -0.1289 0.5133 0.3385 0.104 Uiso 1 1 calc GR . . . .
H3C H -0.0873 0.4441 0.3234 0.104 Uiso 1 1 calc GR . . . .
F29 F 0.7826(6) 0.2114(5) -0.1103(7) 0.148(5) Uani 1 1 d . . . . .
F13 F 0.5048(11) 0.2260(9) 0.4678(6) 0.161(6) Uani 1 1 d . . . . .
C89 C 0.2822(8) 0.5373(6) -0.0045(5) 0.056(3) Uani 1 1 d . . . . .
C79 C -0.1382(11) 0.2546(7) 0.4936(6) 0.086(5) Uani 1 1 d . . . . .
H79A H -0.1258 0.2974 0.4983 0.129 Uiso 1 1 calc GR . . . .
H79B H -0.1499 0.2309 0.5351 0.129 Uiso 1 1 calc GR . . . .
H79C H -0.1936 0.2543 0.4793 0.129 Uiso 1 1 calc GR . . . .
F14 F 0.4773(15) 0.2969(13) 0.5346(7) 0.308(13) Uani 1 1 d . . . . .
C74 C 0.0714(11) -0.0736(7) 0.2983(9) 0.088(5) Uani 1 1 d . . . . .
C61 C -0.1254(11) 0.1529(7) 0.0744(6) 0.073(4) Uani 1 1 d . . . . .
C20 C 0.2267(11) 0.3412(12) 0.5015(6) 0.124(8) Uani 1 1 d . U . . .
F48 F 0.1151(8) -0.1593(5) 0.3629(6) 0.146(5) Uani 1 1 d . . . . .
C76 C -0.1682(8) 0.1355(7) 0.4490(6) 0.066(3) Uani 1 1 d . . . . .
H76A H -0.2044 0.1672 0.4311 0.099 Uiso 1 1 calc GR . . . .
H76B H -0.1962 0.1314 0.4958 0.099 Uiso 1 1 calc GR . . . .
H76C H -0.1693 0.0957 0.4312 0.099 Uiso 1 1 calc GR . . . .
C34 C 0.2474(10) 0.0735(6) 0.2964(7) 0.084(5) Uani 1 1 d . . . . .
H34A H 0.1974 0.0991 0.3247 0.126 Uiso 1 1 calc GR . . . .
H34B H 0.2604 0.0358 0.3207 0.126 Uiso 1 1 calc GR . . . .
H34C H 0.2272 0.0620 0.2609 0.126 Uiso 1 1 calc GR . . . .
C42 C 0.6654(11) 0.3035(9) -0.3476(7) 0.086(5) Uani 1 1 d . . . . .
C50 C 0.3611(9) 0.1041(7) 0.0058(6) 0.069(3) Uani 1 1 d . . . . .
H50A H 0.3898 0.1360 -0.0277 0.104 Uiso 1 1 calc GR . . . .
H50B H 0.3938 0.0639 -0.0056 0.104 Uiso 1 1 calc GR . . . .
H50C H 0.3663 0.1146 0.0469 0.104 Uiso 1 1 calc GR . . . .
C53 C 0.2593(11) -0.0030(6) 0.0843(7) 0.091(5) Uani 1 1 d . . . . .
H53A H 0.2796 0.0108 0.1188 0.137 Uiso 1 1 calc GR . . . .
H53B H 0.3147 -0.0125 0.0475 0.137 Uiso 1 1 calc GR . . . .
H53C H 0.2230 -0.0401 0.0997 0.137 Uiso 1 1 calc GR . . . .
F20 F 0.2596(9) 0.2924(6) -0.2704(7) 0.146(5) Uani 1 1 d . . . . .
C70 C -0.2022(10) -0.0854(6) 0.4299(6) 0.072(4) Uani 1 1 d . . . . .
C66 C -0.3384(11) -0.0260(9) 0.2504(7) 0.086(5) Uani 1 1 d . . . . .
C23 C 0.3280(16) 0.5180(8) 0.4826(7) 0.094(6) Uani 1 1 d . . . . .
F40 F -0.2137(8) -0.0489(4) 0.4808(4) 0.114(4) Uani 1 1 d . . . . .
F45 F 0.0095(10) -0.1426(5) 0.1162(6) 0.136(4) Uani 1 1 d . . . . .
F41 F -0.1144(10) -0.1240(6) 0.4244(6) 0.143(4) Uani 1 1 d . . . . .
F42 F -0.2574(10) -0.1292(6) 0.4510(5) 0.149(5) Uani 1 1 d . . . . .
F24 F 0.7225(8) 0.3469(10) -0.3495(6) 0.192(8) Uani 1 1 d . . . . .
C73 C 0.0473(15) -0.1218(10) 0.2602(9) 0.116(7) Uani 1 1 d . . . . .
H73 H 0.0682 -0.1639 0.2641 0.139 Uiso 1 1 calc R . . . .
F43 F -0.1339(16) -0.1485(13) 0.1890(10) 0.285(14) Uani 1 1 d . . . . .
C72 C -0.0110(15) -0.1015(9) 0.2158(10) 0.109(6) Uani 1 1 d . . . . .
C69 C -0.1819(16) -0.0513(7) 0.3702(7) 0.101(6) Uani 1 1 d . . . . .
F15 F 0.5889(15) 0.2904(11) 0.4654(9) 0.241(9) Uani 1 1 d . . . . .
F44 F -0.0151(14) -0.2024(8) 0.2003(7) 0.189(7) Uani 1 1 d . . . . .
F37 F -0.3321(12) -0.0061(9) 0.1952(6) 0.209(9) Uani 1 1 d . . . . .
F18 F 0.6609(9) 0.4481(12) 0.2418(8) 0.215(10) Uani 1 1 d . . . . .
F16 F 0.6837(11) 0.4688(12) 0.3266(8) 0.245(11) Uani 1 1 d . . . . .
F38 F -0.3661(15) -0.0845(10) 0.2609(11) 0.254(12) Uani 1 1 d . . . . .
F39 F -0.4099(11) -0.0024(13) 0.2882(9) 0.273(14) Uani 1 1 d . . . . .
C27 C 0.5386(14) 0.4290(11) 0.3327(8) 0.131(9) Uani 1 1 d . . . . .
F17 F 0.6012(15) 0.5163(11) 0.287(2) 0.36(2) Uani 1 1 d . . . . .
F12 F 0.3214(16) 0.5005(12) 0.5384(6) 0.251(11) Uani 1 1 d . . . . .
F11 F 0.4010(15) 0.5463(11) 0.4636(16) 0.323(16) Uani 1 1 d . . . . .
C21 C 0.2515(19) 0.4163(16) 0.5162(13) 0.169(9) Uani 1 1 d . U . . .
H21 H 0.2319 0.4293 0.5588 0.202 Uiso 1 1 calc R . . . .
C68 C -0.2545(13) -0.0603(8) 0.3351(8) 0.109(6) Uani 1 1 d D . . . .
H68 H -0.3007 -0.0902 0.3523 0.130 Uiso 1 1 calc R . . . .
C71 C -0.0423(17) -0.1495(7) 0.1796(11) 0.114(6) Uani 1 1 d . . . . .
C28 C 0.6284(13) 0.4557(12) 0.2984(10) 0.113(6) Uani 1 1 d . . . . .
C25 C 0.4924(17) 0.3297(11) 0.4194(12) 0.110(4) Uiso 1 1 d . U . . .
C22 C 0.3057(15) 0.4609(10) 0.4588(11) 0.123(6) Uiso 1 1 d . . . . .
C26 C 0.5648(14) 0.3790(9) 0.3820(9) 0.122(5) Uiso 1 1 d . U . . .
H26 H 0.6242 0.3790 0.3887 0.147 Uiso 1 1 calc R . . . .
C24 C 0.5028(9) 0.2855(6) 0.4770(6) 0.068(2) Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O4 2.383(6) . ?
Tb1 O2 2.378(6) . ?
Tb1 O9 2.415(7) . ?
Tb1 O6 2.339(7) . ?
Tb1 O3 2.352(6) . ?
Tb1 O5 2.403(7) . ?
Tb1 O7 2.336(7) . ?
Tb1 O8 2.359(7) . ?
Tb2 O23 2.393(6) . ?
Tb2 O18 2.359(7) . ?
Tb2 O16 2.362(7) . ?
Tb2 O17 2.371(6) . ?
Tb2 O22 2.390(7) . ?
Tb2 O20 2.340(7) . ?
Tb2 O21 2.327(7) . ?
Tb2 O19 2.355(7) . ?
Cu2 N14 1.974(7) 2_565 ?
Cu2 N14 1.974(7) . ?
Cu2 O26 2.072(7) 2_565 ?
Cu2 O26 2.072(7) . ?
Cu2 O25 2.198(7) 2_565 ?
Cu2 O25 2.198(7) . ?
Cu1 N7 1.971(7) . ?
Cu1 O12 1.954(6) . ?
Cu1 O14 1.940(6) . ?
Cu1 O11 1.938(7) . ?
Cu1 O13 2.208(7) . ?
F47 C75 1.260(18) . ?
N7 C36 1.336(10) . ?
N7 C37 1.375(11) . ?
N14 C84 1.367(12) . ?
N14 C83 1.313(11) . ?
O26 C88 1.246(11) . ?
O12 C41 1.256(12) . ?
O23 N10 1.318(10) . ?
N4 O10 1.286(10) . ?
N4 C35 1.337(12) . ?
N4 C33 1.518(12) . ?
O14 C46 1.263(12) . ?
N12 N13 1.386(10) . ?
N12 C57 1.398(11) . ?
N12 C83 1.356(11) . ?
N2 O2 1.310(9) . ?
N2 C7 1.337(11) . ?
N2 C5 1.502(12) . ?
O1 N1 1.286(10) . ?
O18 C64 1.252(11) . ?
O25 C86 1.245(12) . ?
O4 C17 1.255(11) . ?
O9 N3 1.301(10) . ?
O16 N9 1.300(9) . ?
N3 C35 1.337(11) . ?
N3 C30 1.522(12) . ?
N11 O24 1.280(11) . ?
N11 C82 1.357(12) . ?
N11 C80 1.503(12) . ?
N5 C36 1.340(10) . ?
N5 C10 1.424(10) . ?
N5 N6 1.380(10) . ?
O6 C22 1.14(2) . ?
F52 C89 1.343(13) . ?
C13 H13 0.9300 . ?
C13 C8 1.397(12) . ?
C13 C12 1.382(12) . ?
O3 C15 1.252(12) . ?
C36 H36 0.9300 . ?
O11 C39 1.238(13) . ?
N9 C54 1.341(12) . ?
N9 C52 1.514(13) . ?
O13 C44 1.242(12) . ?
O17 C62 1.258(12) . ?
C10 C9 1.392(12) . ?
C10 C11 1.387(12) . ?
N10 C82 1.371(12) . ?
N10 C77 1.480(12) . ?
C9 H9 0.9300 . ?
C9 C8 1.380(11) . ?
F54 C89 1.324(12) . ?
O5 C20 1.208(14) . ?
N8 O15 1.269(10) . ?
N8 C54 1.371(11) . ?
N8 C49 1.494(12) . ?
C58 H58 0.9300 . ?
C58 C57 1.392(12) . ?
C58 C59 1.394(12) . ?
O22 C74 1.156(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.405(11) . ?
C55 C56 1.377(12) . ?
C55 C54 1.449(13) . ?
C55 C60 1.394(12) . ?
C8 C7 1.472(12) . ?
N13 C84 1.321(12) . ?
O20 C69 1.198(16) . ?
O7 C25 1.31(2) . ?
N6 C37 1.303(11) . ?
O21 C72 1.247(19) . ?
C37 H37 0.9300 . ?
C57 C56 1.386(13) . ?
C56 H56 0.9300 . ?
C63 H63 0.9300 . ?
C63 C62 1.384(15) . ?
C63 C64 1.370(15) . ?
C7 N1 1.348(11) . ?
F36 C65 1.337(14) . ?
C12 C35 1.466(12) . ?
C84 H84 0.9300 . ?
C59 C82 1.435(12) . ?
C59 C60 1.407(13) . ?
C17 C18 1.552(14) . ?
C17 C16 1.385(14) . ?
F34 C65 1.345(14) . ?
C44 C45 1.420(14) . ?
C44 C43 1.525(16) . ?
N1 C2 1.520(11) . ?
C83 H83 0.9300 . ?
C30 C33 1.529(15) . ?
C30 C29 1.514(14) . ?
C30 C31 1.495(14) . ?
C86 C87 1.405(14) . ?
C86 C85 1.542(15) . ?
F26 C43 1.346(14) . ?
C87 H87 0.9300 . ?
C87 C88 1.395(14) . ?
F6 C18 1.312(13) . ?
F51 C85 1.305(13) . ?
F2 C14 1.332(15) . ?
C88 C89 1.504(14) . ?
C33 C32 1.541(16) . ?
C33 C34 1.537(16) . ?
F3 C14 1.320(14) . ?
C77 C80 1.544(16) . ?
C77 C78 1.552(16) . ?
C77 C76 1.567(15) . ?
O8 C27 1.171(16) . ?
C62 C61 1.557(15) . ?
O19 C67 1.237(16) . ?
C45 H45 0.9300 . ?
C45 C46 1.358(15) . ?
F22 C42 1.318(17) . ?
F30 C47 1.261(15) . ?
F21 C38 1.339(15) . ?
C60 H60 0.9300 . ?
F4 C18 1.296(12) . ?
F32 C61 1.289(18) . ?
C64 C65 1.544(16) . ?
C2 C5 1.568(15) . ?
C2 C1 1.449(17) . ?
C2 C3 1.529(16) . ?
F19 C38 1.351(17) . ?
C15 C16 1.397(15) . ?
C15 C14 1.546(16) . ?
C18 F5 1.265(13) . ?
F31 C61 1.329(17) . ?
C49 C52 1.558(15) . ?
C49 C48 1.538(15) . ?
C49 C50 1.556(16) . ?
F27 C43 1.329(14) . ?
F25 C43 1.315(14) . ?
C80 C81 1.529(16) . ?
C80 C79 1.541(15) . ?
F8 C19 1.330(14) . ?
F49 C85 1.318(14) . ?
F10 C23 1.32(2) . ?
F28 C47 1.342(19) . ?
C16 H16 0.9300 . ?
F23 C42 1.23(2) . ?
F7 C19 1.272(16) . ?
F50 C85 1.268(14) . ?
C46 C47 1.583(15) . ?
C52 C51 1.552(19) . ?
C52 C53 1.531(16) . ?
C41 C40 1.361(16) . ?
C41 C42 1.572(15) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
F53 C89 1.361(13) . ?
C5 C6 1.507(15) . ?
C5 C4 1.523(17) . ?
C65 F35 1.312(17) . ?
C47 F29 1.289(15) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
F33 C61 1.307(14) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
F9 C19 1.279(17) . ?
C75 F46 1.28(2) . ?
C75 C74 1.473(19) . ?
C75 F48 1.314(16) . ?
C67 C66 1.511(18) . ?
C67 C68 1.481(10) . ?
C19 C20 1.44(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
F1 C14 1.294(15) . ?
C4 H4A 0.9601 . ?
C4 H4B 0.9601 . ?
C4 H4C 0.9601 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C38 C39 1.508(17) . ?
C38 F20 1.291(19) . ?
C40 H40 0.9300 . ?
C40 C39 1.418(16) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
F13 C24 1.294(19) . ?
C79 H79A 0.9601 . ?
C79 H79B 0.9601 . ?
C79 H79C 0.9601 . ?
F14 F15 1.83(2) . ?
F14 C24 1.217(16) . ?
C74 C73 1.50(3) . ?
C20 C21 1.74(4) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C34 H34A 0.9601 . ?
C34 H34B 0.9601 . ?
C34 H34C 0.9601 . ?
C42 F24 1.28(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C70 F40 1.359(16) . ?
C70 F41 1.454(18) . ?
C70 F42 1.238(15) . ?
C70 C69 1.377(18) . ?
C66 F37 1.207(17) . ?
C66 F38 1.31(2) . ?
C66 F39 1.21(2) . ?
C23 F12 1.204(19) . ?
C23 F11 1.20(2) . ?
C23 C22 1.45(2) . ?
F45 C71 1.34(2) . ?
C73 H73 0.9300 . ?
C73 C72 1.50(3) . ?
F43 C71 1.29(3) . ?
C72 C71 1.52(2) . ?
C69 C68 1.52(2) . ?
F15 C24 1.22(2) . ?
F44 C71 1.26(2) . ?
F18 C28 1.18(2) . ?
F16 C28 1.220(19) . ?
C27 C28 1.42(2) . ?
C27 C26 1.55(3) . ?
F17 C28 1.35(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.53(3) . ?
C68 H68 0.9300 . ?
C25 C26 1.53(3) . ?
C25 C24 1.53(3) . ?
C26 H26 0.9300 . ?

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
O4 Tb1 O9 71.0(2) . . ?
O4 Tb1 O5 142.0(2) . . ?
O2 Tb1 O4 115.1(2) . . ?
O2 Tb1 O9 83.7(2) . . ?
O2 Tb1 O5 70.1(2) . . ?
O6 Tb1 O4 142.4(2) . . ?
O6 Tb1 O2 86.1(2) . . ?
O6 Tb1 O9 145.3(2) . . ?
O6 Tb1 O3 86.3(2) . . ?
O6 Tb1 O5 72.9(3) . . ?
O6 Tb1 O8 71.8(3) . . ?
O3 Tb1 O4 72.9(2) . . ?
O3 Tb1 O2 71.8(2) . . ?
O3 Tb1 O9 121.2(2) . . ?
O3 Tb1 O5 137.4(2) . . ?
O3 Tb1 O8 72.6(3) . . ?
O5 Tb1 O9 72.4(2) . . ?
O7 Tb1 O4 92.8(2) . . ?
O7 Tb1 O2 141.5(2) . . ?
O7 Tb1 O9 81.0(3) . . ?
O7 Tb1 O6 86.8(3) . . ?
O7 Tb1 O3 145.2(3) . . ?
O7 Tb1 O5 71.6(2) . . ?
O7 Tb1 O8 72.9(3) . . ?
O8 Tb1 O4 72.2(2) . . ?
O8 Tb1 O2 138.9(3) . . ?
O8 Tb1 O9 133.1(3) . . ?
O8 Tb1 O5 130.6(2) . . ?
O18 Tb2 O23 71.8(2) . . ?
O18 Tb2 O16 120.4(2) . . ?
O18 Tb2 O17 72.1(2) . . ?
O18 Tb2 O22 140.5(2) . . ?
O16 Tb2 O23 86.9(2) . . ?
O16 Tb2 O17 73.0(2) . . ?
O16 Tb2 O22 70.3(2) . . ?
O17 Tb2 O23 120.6(2) . . ?
O17 Tb2 O22 140.7(2) . . ?
O22 Tb2 O23 71.1(2) . . ?
O20 Tb2 O23 79.9(2) . . ?
O20 Tb2 O18 90.0(3) . . ?
O20 Tb2 O16 141.0(2) . . ?
O20 Tb2 O17 144.4(3) . . ?
O20 Tb2 O22 70.7(2) . . ?
O20 Tb2 O19 71.8(3) . . ?
O21 Tb2 O23 144.0(2) . . ?
O21 Tb2 O18 142.2(3) . . ?
O21 Tb2 O16 82.1(3) . . ?
O21 Tb2 O17 88.7(2) . . ?
O21 Tb2 O22 73.0(3) . . ?
O21 Tb2 O20 87.4(3) . . ?
O21 Tb2 O19 70.7(3) . . ?
O19 Tb2 O23 134.1(3) . . ?
O19 Tb2 O18 72.7(2) . . ?
O19 Tb2 O16 136.8(3) . . ?
O19 Tb2 O17 73.5(3) . . ?
O19 Tb2 O22 128.1(2) . . ?
N14 Cu2 N14 180.0 . 2_565 ?
N14 Cu2 O26 88.9(3) . 2_565 ?
N14 Cu2 O26 91.1(3) . . ?
N14 Cu2 O26 91.1(3) 2_565 2_565 ?
N14 Cu2 O26 88.9(3) 2_565 . ?
N14 Cu2 O25 88.2(3) . 2_565 ?
N14 Cu2 O25 91.8(3) . . ?
N14 Cu2 O25 91.8(3) 2_565 2_565 ?
N14 Cu2 O25 88.2(3) 2_565 . ?
O26 Cu2 O26 180.0 2_565 . ?
O26 Cu2 O25 87.4(2) . . ?
O26 Cu2 O25 92.6(2) . 2_565 ?
O26 Cu2 O25 87.4(2) 2_565 2_565 ?
O26 Cu2 O25 92.6(2) 2_565 . ?
O25 Cu2 O25 180.0 2_565 . ?
N7 Cu1 O13 104.6(3) . . ?
O12 Cu1 N7 165.7(3) . . ?
O12 Cu1 O13 89.5(3) . . ?
O14 Cu1 N7 90.1(3) . . ?
O14 Cu1 O12 88.3(3) . . ?
O14 Cu1 O13 87.5(3) . . ?
O11 Cu1 N7 88.8(3) . . ?
O11 Cu1 O12 91.6(3) . . ?
O11 Cu1 O14 175.2(3) . . ?
O11 Cu1 O13 97.3(3) . . ?
C36 N7 Cu1 126.4(6) . . ?
C36 N7 C37 104.3(7) . . ?
C37 N7 Cu1 129.0(6) . . ?
C84 N14 Cu2 133.4(6) . . ?
C83 N14 Cu2 122.3(6) . . ?
C83 N14 C84 104.3(7) . . ?
C88 O26 Cu2 122.3(6) . . ?
C41 O12 Cu1 123.9(7) . . ?
N10 O23 Tb2 137.1(5) . . ?
O10 N4 C35 125.6(7) . . ?
O10 N4 C33 121.9(8) . . ?
C35 N4 C33 111.5(8) . . ?
C46 O14 Cu1 122.3(6) . . ?
N13 N12 C57 123.0(7) . . ?
C83 N12 N13 109.3(7) . . ?
C83 N12 C57 127.7(7) . . ?
O2 N2 C7 126.8(7) . . ?
O2 N2 C5 119.3(7) . . ?
C7 N2 C5 113.9(7) . . ?
C64 O18 Tb2 132.9(7) . . ?
C86 O25 Cu2 119.1(6) . . ?
C17 O4 Tb1 132.4(6) . . ?
N2 O2 Tb1 138.5(5) . . ?
N3 O9 Tb1 139.2(5) . . ?
N9 O16 Tb2 139.2(5) . . ?
O9 N3 C35 127.9(8) . . ?
O9 N3 C30 120.4(7) . . ?
C35 N3 C30 111.4(8) . . ?
O24 N11 C82 123.2(8) . . ?
O24 N11 C80 123.0(8) . . ?
C82 N11 C80 112.9(8) . . ?
C36 N5 C10 130.4(7) . . ?
C36 N5 N6 109.8(6) . . ?
N6 N5 C10 119.6(6) . . ?
C22 O6 Tb1 138.5(12) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C8 120.9(8) . . ?
C15 O3 Tb1 132.4(7) . . ?
N7 C36 N5 108.8(7) . . ?
N7 C36 H36 125.6 . . ?
N5 C36 H36 125.6 . . ?
C39 O11 Cu1 126.2(7) . . ?
O16 N9 C54 126.5(8) . . ?
O16 N9 C52 120.5(7) . . ?
C54 N9 C52 113.0(8) . . ?
C44 O13 Cu1 118.2(6) . . ?
C62 O17 Tb2 133.3(7) . . ?
C9 C10 N5 119.6(7) . . ?
C11 C10 N5 118.2(7) . . ?
C11 C10 C9 122.2(7) . . ?
O23 N10 C82 125.8(7) . . ?
O23 N10 C77 120.7(8) . . ?
C82 N10 C77 113.3(8) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 C10 118.4(8) . . ?
C8 C9 H9 120.8 . . ?
C20 O5 Tb1 133.6(9) . . ?
O15 N8 C54 123.8(8) . . ?
O15 N8 C49 121.9(7) . . ?
C54 N8 C49 113.5(8) . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.5(8) . . ?
C59 C58 H58 120.3 . . ?
C74 O22 Tb2 134.2(9) . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.7(8) . . ?
C12 C11 H11 120.7 . . ?
C56 C55 C54 120.5(8) . . ?
C56 C55 C60 120.7(9) . . ?
C60 C55 C54 118.7(8) . . ?
C13 C8 C7 117.5(7) . . ?
C9 C8 C13 120.2(8) . . ?
C9 C8 C7 122.2(8) . . ?
C84 N13 N12 102.3(7) . . ?
C69 O20 Tb2 137.3(9) . . ?
C25 O7 Tb1 131.0(12) . . ?
C37 N6 N5 103.6(7) . . ?
C72 O21 Tb2 134.7(11) . . ?
N7 C37 H37 123.3 . . ?
N6 C37 N7 113.4(8) . . ?
N6 C37 H37 123.3 . . ?
C58 C57 N12 118.4(8) . . ?
C56 C57 N12 120.7(8) . . ?
C56 C57 C58 120.8(8) . . ?
C55 C56 C57 119.8(8) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.1 . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C64 C63 C62 121.2(10) . . ?
N2 C7 C8 126.2(8) . . ?
N2 C7 N1 108.7(7) . . ?
N1 C7 C8 125.1(8) . . ?
C13 C12 C11 119.3(8) . . ?
C13 C12 C35 119.6(8) . . ?
C11 C12 C35 121.1(8) . . ?
N14 C84 H84 122.8 . . ?
N13 C84 N14 114.4(8) . . ?
N13 C84 H84 122.8 . . ?
C58 C59 C82 121.7(8) . . ?
C58 C59 C60 119.7(8) . . ?
C60 C59 C82 118.6(8) . . ?
O4 C17 C18 115.0(9) . . ?
O4 C17 C16 128.4(9) . . ?
C16 C17 C18 116.6(8) . . ?
O13 C44 C45 127.7(9) . . ?
O13 C44 C43 115.1(9) . . ?
C45 C44 C43 117.1(9) . . ?
N9 C54 N8 107.9(8) . . ?
N9 C54 C55 125.4(8) . . ?
N8 C54 C55 126.5(8) . . ?
O1 N1 C7 126.1(7) . . ?
O1 N1 C2 120.7(7) . . ?
C7 N1 C2 112.9(8) . . ?
N4 C35 N3 109.6(8) . . ?
N4 C35 C12 125.7(8) . . ?
N3 C35 C12 124.7(8) . . ?
N14 C83 N12 109.7(7) . . ?
N14 C83 H83 125.1 . . ?
N12 C83 H83 125.2 . . ?
N3 C30 C33 100.8(7) . . ?
C29 C30 N3 106.4(8) . . ?
C29 C30 C33 115.0(9) . . ?
C31 C30 N3 109.9(9) . . ?
C31 C30 C33 115.6(10) . . ?
C31 C30 C29 108.4(9) . . ?
O25 C86 C87 129.0(9) . . ?
O25 C86 C85 113.0(9) . . ?
C87 C86 C85 118.0(9) . . ?
C86 C87 H87 118.2 . . ?
C88 C87 C86 123.6(9) . . ?
C88 C87 H87 118.2 . . ?
N11 C82 N10 106.5(8) . . ?
N11 C82 C59 127.0(9) . . ?
N10 C82 C59 126.4(8) . . ?
O26 C88 C87 129.9(9) . . ?
O26 C88 C89 111.3(9) . . ?
C87 C88 C89 118.8(9) . . ?
N4 C33 C30 101.2(7) . . ?
N4 C33 C32 106.9(9) . . ?
N4 C33 C34 106.5(8) . . ?
C30 C33 C32 116.1(9) . . ?
C30 C33 C34 113.9(10) . . ?
C34 C33 C32 111.0(11) . . ?
N10 C77 C80 101.5(8) . . ?
N10 C77 C78 108.6(8) . . ?
N10 C77 C76 106.2(8) . . ?
C80 C77 C78 116.6(9) . . ?
C80 C77 C76 114.8(9) . . ?
C78 C77 C76 108.2(9) . . ?
C27 O8 Tb1 139.4(10) . . ?
O17 C62 C63 127.6(9) . . ?
O17 C62 C61 112.6(9) . . ?
C63 C62 C61 119.7(9) . . ?
C67 O19 Tb2 130.9(8) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.5(9) . . ?
C46 C45 H45 119.3 . . ?
C55 C60 C59 119.4(8) . . ?
C55 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
O18 C64 C63 128.9(10) . . ?
O18 C64 C65 112.2(10) . . ?
C63 C64 C65 118.9(10) . . ?
N1 C2 C5 100.8(7) . . ?
N1 C2 C3 105.2(9) . . ?
C1 C2 N1 109.3(9) . . ?
C1 C2 C5 116.7(11) . . ?
C1 C2 C3 110.8(11) . . ?
C3 C2 C5 112.9(10) . . ?
O3 C15 C16 128.7(10) . . ?
O3 C15 C14 113.9(10) . . ?
C16 C15 C14 117.3(10) . . ?
F6 C18 C17 110.1(9) . . ?
F4 C18 C17 112.5(9) . . ?
F4 C18 F6 103.8(10) . . ?
F5 C18 C17 111.7(9) . . ?
F5 C18 F6 109.9(11) . . ?
F5 C18 F4 108.6(10) . . ?
N8 C49 C52 101.1(7) . . ?
N8 C49 C48 108.4(8) . . ?
N8 C49 C50 105.9(10) . . ?
C48 C49 C52 115.7(11) . . ?
C48 C49 C50 108.8(9) . . ?
C50 C49 C52 116.0(9) . . ?
F26 C43 C44 111.3(10) . . ?
F27 C43 C44 115.0(10) . . ?
F27 C43 F26 103.5(10) . . ?
F25 C43 C44 113.4(10) . . ?
F25 C43 F26 103.7(10) . . ?
F25 C43 F27 108.9(11) . . ?
N11 C80 C77 100.8(7) . . ?
N11 C80 C81 104.6(9) . . ?
N11 C80 C79 108.6(9) . . ?
C81 C80 C77 113.9(10) . . ?
C81 C80 C79 113.1(10) . . ?
C79 C80 C77 114.4(10) . . ?
C17 C16 C15 120.8(9) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.6 . . ?
O14 C46 C45 131.5(10) . . ?
O14 C46 C47 111.6(9) . . ?
C45 C46 C47 116.9(10) . . ?
N9 C52 C49 101.9(8) . . ?
N9 C52 C51 104.0(9) . . ?
N9 C52 C53 108.8(9) . . ?
C51 C52 C49 114.7(10) . . ?
C53 C52 C49 114.7(11) . . ?
C53 C52 C51 111.5(12) . . ?
O12 C41 C40 129.8(10) . . ?
O12 C41 C42 110.5(11) . . ?
C40 C41 C42 119.7(11) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.4 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C5 C2 101.5(7) . . ?
N2 C5 C6 108.6(9) . . ?
N2 C5 C4 104.2(8) . . ?
C6 C5 C2 117.1(9) . . ?
C6 C5 C4 110.0(11) . . ?
C4 C5 C2 114.1(11) . . ?
F36 C65 F34 107.7(12) . . ?
F36 C65 C64 111.1(9) . . ?
F34 C65 C64 112.6(10) . . ?
F35 C65 F36 108.2(11) . . ?
F35 C65 F34 107.1(10) . . ?
F35 C65 C64 110.0(12) . . ?
F30 C47 F28 105.9(13) . . ?
F30 C47 C46 111.9(10) . . ?
F30 C47 F29 109.3(13) . . ?
F28 C47 C46 108.3(12) . . ?
F29 C47 F28 109.3(13) . . ?
F29 C47 C46 111.9(11) . . ?
C77 C78 H78A 109.6 . . ?
C77 C78 H78B 109.4 . . ?
C77 C78 H78C 109.4 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.6 . . ?
C49 C48 H48C 109.6 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F51 C85 C86 114.1(9) . . ?
F51 C85 F49 104.1(11) . . ?
F49 C85 C86 108.5(9) . . ?
F50 C85 C86 111.8(10) . . ?
F50 C85 F51 113.1(11) . . ?
F50 C85 F49 104.3(11) . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F47 C75 F46 102(2) . . ?
F47 C75 C74 112.4(18) . . ?
F47 C75 F48 108.8(17) . . ?
F46 C75 C74 110.4(15) . . ?
F46 C75 F48 105.5(16) . . ?
F48 C75 C74 116.9(13) . . ?
O19 C67 C66 114.6(13) . . ?
O19 C67 C68 126.0(14) . . ?
C66 C67 C68 116.5(13) . . ?
F8 C19 C20 114.0(13) . . ?
F7 C19 F8 111.2(12) . . ?
F7 C19 F9 102.5(16) . . ?
F7 C19 C20 115.6(13) . . ?
F9 C19 F8 106.0(13) . . ?
F9 C19 C20 106.2(17) . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.6 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.4 . . ?
C5 C4 H4C 109.4 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F2 C14 C15 108.7(10) . . ?
F3 C14 F2 106.5(10) . . ?
F3 C14 C15 114.8(10) . . ?
F1 C14 F2 107.9(12) . . ?
F1 C14 F3 107.9(11) . . ?
F1 C14 C15 110.8(10) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.4 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F21 C38 F19 103.7(13) . . ?
F21 C38 C39 114.4(12) . . ?
F19 C38 C39 110.0(12) . . ?
F20 C38 F21 110.5(14) . . ?
F20 C38 F19 105.0(13) . . ?
F20 C38 C39 112.5(13) . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.3(10) . . ?
C39 C40 H40 119.9 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.3 . . ?
C33 C32 H32C 109.6 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O11 C39 C38 115.2(11) . . ?
O11 C39 C40 127.4(11) . . ?
C40 C39 C38 117.0(10) . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.7 . . ?
C2 C1 H1C 109.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.4 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.4 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F52 C89 C88 115.8(10) . . ?
F52 C89 F53 104.3(9) . . ?
F54 C89 F52 105.8(9) . . ?
F54 C89 C88 114.1(9) . . ?
F54 C89 F53 106.8(10) . . ?
F53 C89 C88 109.3(9) . . ?
C80 C79 H79A 109.2 . . ?
C80 C79 H79B 109.6 . . ?
C80 C79 H79C 109.7 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C24 F14 F15 41.2(10) . . ?
O22 C74 C75 126.1(15) . . ?
O22 C74 C73 125.1(14) . . ?
C75 C74 C73 104.5(14) . . ?
F32 C61 C62 109.7(11) . . ?
F32 C61 F31 109.0(12) . . ?
F32 C61 F33 108.9(15) . . ?
F31 C61 C62 110.6(12) . . ?
F33 C61 C62 111.1(11) . . ?
F33 C61 F31 107.5(13) . . ?
O5 C20 C19 123.9(13) . . ?
O5 C20 C21 111.6(18) . . ?
C19 C20 C21 100.7(15) . . ?
C77 C76 H76A 109.4 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.6 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.6 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F22 C42 C41 111.2(12) . . ?
F23 C42 F22 106.9(15) . . ?
F23 C42 C41 111.6(14) . . ?
F23 C42 F24 108.1(17) . . ?
F24 C42 F22 107.2(15) . . ?
F24 C42 C41 111.5(13) . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.4 . . ?
C49 C50 H50C 109.4 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.4 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F40 C70 F41 105.3(13) . . ?
F40 C70 C69 113.2(12) . . ?
F42 C70 F40 106.8(11) . . ?
F42 C70 F41 95.7(13) . . ?
F42 C70 C69 128.4(16) . . ?
C69 C70 F41 103.5(13) . . ?
F37 C66 C67 118.6(15) . . ?
F37 C66 F38 110.5(16) . . ?
F37 C66 F39 109(2) . . ?
F38 C66 C67 108.9(15) . . ?
F39 C66 C67 110.5(17) . . ?
F39 C66 F38 96.9(19) . . ?
F10 C23 C22 103.1(16) . . ?
F12 C23 F10 112.8(19) . . ?
F12 C23 C22 101.2(19) . . ?
F11 C23 F10 106.9(19) . . ?
F11 C23 F12 104(2) . . ?
F11 C23 C22 129(2) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 C74 119.2(15) . . ?
C72 C73 H73 120.4 . . ?
O21 C72 C73 125.6(18) . . ?
O21 C72 C71 113.5(18) . . ?
C73 C72 C71 120.9(17) . . ?
O20 C69 C70 126.3(16) . . ?
O20 C69 C68 118.5(14) . . ?
C70 C69 C68 112.4(15) . . ?
C24 F15 F14 41.2(10) . . ?
O8 C27 C28 125.4(16) . . ?
O8 C27 C26 115.0(17) . . ?
C28 C27 C26 102.8(17) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120(2) . . ?
C22 C21 H21 120.6 . . ?
C67 C68 H68 120.6 . . ?
C69 C68 C67 121.2(14) . . ?
C69 C68 H68 118.2 . . ?
F45 C71 C72 108.0(16) . . ?
F43 C71 F45 113(2) . . ?
F43 C71 C72 114.9(18) . . ?
F44 C71 F45 106.0(16) . . ?
F44 C71 F43 110(2) . . ?
F44 C71 C72 105(2) . . ?
F18 C28 F16 117.4(18) . . ?
F18 C28 C27 117.2(16) . . ?
F18 C28 F17 92(2) . . ?
F16 C28 C27 121.9(18) . . ?
F16 C28 F17 95(2) . . ?
F17 C28 C27 102(2) . . ?
O7 C25 C26 125(2) . . ?
O7 C25 C24 109.7(17) . . ?
C26 C25 C24 124.3(19) . . ?
O6 C22 C23 124.7(19) . . ?
O6 C22 C21 125(2) . . ?
C23 C22 C21 111(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 119.7(17) . . ?
C25 C26 H26 120.4 . . ?
F13 C24 C25 114.3(13) . . ?
F14 C24 F13 113.6(17) . . ?
F14 C24 F15 97.6(16) . . ?
F14 C24 C25 127.1(18) . . ?
F15 C24 F13 97.9(14) . . ?
F15 C24 C25 96.9(16) . . ?

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 O4 C17 C18 168.2(6) . . . . ?
Tb1 O4 C17 C16 -12.1(15) . . . . ?
Tb1 O9 N3 C35 -62.2(12) . . . . ?
Tb1 O9 N3 C30 110.8(8) . . . . ?
Tb1 O6 C22 C23 162.7(14) . . . . ?
Tb1 O6 C22 C21 -23(3) . . . . ?
Tb1 O3 C15 C16 18.1(17) . . . . ?
Tb1 O3 C15 C14 -161.3(7) . . . . ?
Tb1 O5 C20 C19 173.6(12) . . . . ?
Tb1 O5 C20 C21 53(2) . . . . ?
Tb1 O7 C25 C26 -28(3) . . . . ?
Tb1 O7 C25 C24 161.6(8) . . . . ?
Tb1 O8 C27 C28 -179.9(16) . . . . ?
Tb1 O8 C27 C26 51(3) . . . . ?
Tb2 O23 N10 C82 -59.7(12) . . . . ?
Tb2 O23 N10 C77 115.8(8) . . . . ?
Tb2 O18 C64 C63 -17.0(17) . . . . ?
Tb2 O18 C64 C65 165.0(8) . . . . ?
Tb2 O16 N9 C54 65.7(13) . . . . ?
Tb2 O16 N9 C52 -114.1(10) . . . . ?
Tb2 O17 C62 C63 14.7(17) . . . . ?
Tb2 O17 C62 C61 -166.7(8) . . . . ?
Tb2 O22 C74 C75 -173.5(11) . . . . ?
Tb2 O22 C74 C73 33(3) . . . . ?
Tb2 O20 C69 C70 162.6(11) . . . . ?
Tb2 O20 C69 C68 -38(3) . . . . ?
Tb2 O21 C72 C73 -18(3) . . . . ?
Tb2 O21 C72 C71 162.7(11) . . . . ?
Tb2 O19 C67 C66 -169.5(10) . . . . ?
Tb2 O19 C67 C68 31(2) . . . . ?
Cu2 N14 C84 N13 -178.2(7) . . . . ?
Cu2 N14 C83 N12 178.4(6) . . . . ?
Cu2 O26 C88 C87 18.1(14) . . . . ?
Cu2 O26 C88 C89 -159.7(6) . . . . ?
Cu2 O25 C86 C87 -21.2(14) . . . . ?
Cu2 O25 C86 C85 157.2(7) . . . . ?
Cu1 N7 C36 N5 -174.0(6) . . . . ?
Cu1 N7 C37 N6 172.5(6) . . . . ?
Cu1 O12 C41 C40 5.9(18) . . . . ?
Cu1 O12 C41 C42 -173.8(9) . . . . ?
Cu1 O14 C46 C45 -23.1(17) . . . . ?
Cu1 O14 C46 C47 157.0(8) . . . . ?
Cu1 O11 C39 C38 171.8(10) . . . . ?
Cu1 O11 C39 C40 -1(2) . . . . ?
Cu1 O13 C44 C45 20.5(14) . . . . ?
Cu1 O13 C44 C43 -159.2(7) . . . . ?
F47 C75 C74 O22 -87(3) . . . . ?
F47 C75 C74 C73 71(2) . . . . ?
O26 C88 C89 F52 -176.7(9) . . . . ?
O26 C88 C89 F54 -53.6(13) . . . . ?
O26 C88 C89 F53 65.9(11) . . . . ?
O12 C41 C40 C39 3(2) . . . . ?
O12 C41 C42 F22 177.7(13) . . . . ?
O12 C41 C42 F23 58.4(19) . . . . ?
O12 C41 C42 F24 -62.6(19) . . . . ?
O23 N10 C82 N11 -177.5(8) . . . . ?
O23 N10 C82 C59 1.3(15) . . . . ?
O23 N10 C77 C80 165.8(8) . . . . ?
O23 N10 C77 C78 42.3(12) . . . . ?
O23 N10 C77 C76 -73.9(11) . . . . ?
O14 C46 C47 F30 57.0(17) . . . . ?
O14 C46 C47 F28 -59.3(14) . . . . ?
O14 C46 C47 F29 -179.9(13) . . . . ?
N12 N13 C84 N14 0.3(12) . . . . ?
N12 C57 C56 C55 176.7(8) . . . . ?
N2 C7 N1 O1 179.3(9) . . . . ?
N2 C7 N1 C2 -7.3(11) . . . . ?
O1 N1 C2 C5 -172.5(9) . . . . ?
O1 N1 C2 C1 -49.1(14) . . . . ?
O1 N1 C2 C3 69.9(12) . . . . ?
O18 C64 C65 F36 59.4(15) . . . . ?
O18 C64 C65 F34 -179.7(11) . . . . ?
O18 C64 C65 F35 -60.4(12) . . . . ?
O25 C86 C87 C88 0.2(17) . . . . ?
O25 C86 C85 F51 178.5(11) . . . . ?
O25 C86 C85 F49 -65.9(12) . . . . ?
O25 C86 C85 F50 48.6(13) . . . . ?
O4 C17 C18 F6 33.0(13) . . . . ?
O4 C17 C18 F4 148.2(10) . . . . ?
O4 C17 C18 F5 -89.4(12) . . . . ?
O4 C17 C16 C15 -3.9(17) . . . . ?
O2 N2 C7 C8 -0.6(15) . . . . ?
O2 N2 C7 N1 179.1(8) . . . . ?
O2 N2 C5 C2 -170.7(8) . . . . ?
O2 N2 C5 C6 -46.7(12) . . . . ?
O2 N2 C5 C4 70.6(12) . . . . ?
O9 N3 C35 N4 -177.5(8) . . . . ?
O9 N3 C35 C12 2.4(14) . . . . ?
O9 N3 C30 C33 165.5(8) . . . . ?
O9 N3 C30 C29 -74.2(10) . . . . ?
O9 N3 C30 C31 43.0(12) . . . . ?
O16 N9 C54 N8 175.6(8) . . . . ?
O16 N9 C54 C55 -9.6(15) . . . . ?
O16 N9 C52 C49 -167.1(8) . . . . ?
O16 N9 C52 C51 73.4(12) . . . . ?
O16 N9 C52 C53 -45.6(14) . . . . ?
N3 C30 C33 N4 21.8(9) . . . . ?
N3 C30 C33 C32 137.2(9) . . . . ?
N3 C30 C33 C34 -92.0(9) . . . . ?
N5 C10 C9 C8 177.3(7) . . . . ?
N5 C10 C11 C12 -176.7(7) . . . . ?
N5 N6 C37 N7 2.1(10) . . . . ?
C13 C8 C7 N2 25.3(14) . . . . ?
C13 C8 C7 N1 -154.3(9) . . . . ?
C13 C12 C35 N4 154.1(9) . . . . ?
C13 C12 C35 N3 -25.8(13) . . . . ?
O3 C15 C16 C17 1.0(18) . . . . ?
O3 C15 C14 F2 -60.4(13) . . . . ?
O3 C15 C14 F3 -179.4(10) . . . . ?
O3 C15 C14 F1 58.0(14) . . . . ?
C36 N7 C37 N6 -1.6(10) . . . . ?
C36 N5 C10 C9 137.6(9) . . . . ?
C36 N5 C10 C11 -42.0(13) . . . . ?
C36 N5 N6 C37 -1.8(9) . . . . ?
O13 C44 C45 C46 1.8(18) . . . . ?
O13 C44 C43 F26 71.6(12) . . . . ?
O13 C44 C43 F27 -171.1(11) . . . . ?
O13 C44 C43 F25 -44.8(15) . . . . ?
O17 C62 C61 F32 67.9(15) . . . . ?
O17 C62 C61 F31 -52.4(15) . . . . ?
O17 C62 C61 F33 -171.6(13) . . . . ?
C10 N5 C36 N7 175.8(8) . . . . ?
C10 N5 N6 C37 -177.3(8) . . . . ?
C10 C9 C8 C13 -1.3(12) . . . . ?
C10 C9 C8 C7 177.4(8) . . . . ?
C10 C11 C12 C13 0.0(12) . . . . ?
C10 C11 C12 C35 -176.8(8) . . . . ?
O24 N11 C82 N10 178.2(8) . . . . ?
O24 N11 C82 C59 -0.7(15) . . . . ?
O24 N11 C80 C77 171.2(9) . . . . ?
O24 N11 C80 C81 -70.4(12) . . . . ?
O24 N11 C80 C79 50.7(14) . . . . ?
N10 C77 C80 N11 20.7(9) . . . . ?
N10 C77 C80 C81 -90.8(10) . . . . ?
N10 C77 C80 C79 136.9(9) . . . . ?
C9 C10 C11 C12 3.8(13) . . . . ?
C9 C8 C7 N2 -153.4(9) . . . . ?
C9 C8 C7 N1 26.9(14) . . . . ?
O5 C20 C21 C22 -25(3) . . . . ?
N8 C49 C52 N9 -15.0(10) . . . . ?
N8 C49 C52 C51 96.6(11) . . . . ?
N8 C49 C52 C53 -132.4(11) . . . . ?
C58 C57 C56 C55 -0.6(14) . . . . ?
C58 C59 C82 N11 -30.8(14) . . . . ?
C58 C59 C82 N10 150.6(9) . . . . ?
C58 C59 C60 C55 -4.0(13) . . . . ?
O22 C74 C73 C72 -13(3) . . . . ?
C11 C10 C9 C8 -3.1(12) . . . . ?
C11 C12 C35 N4 -29.1(13) . . . . ?
C11 C12 C35 N3 151.1(9) . . . . ?
C8 C13 C12 C11 -4.4(13) . . . . ?
C8 C13 C12 C35 172.5(8) . . . . ?
C8 C7 N1 O1 -1.0(15) . . . . ?
C8 C7 N1 C2 172.3(9) . . . . ?
N13 N12 C57 C58 -28.7(13) . . . . ?
N13 N12 C57 C56 153.9(9) . . . . ?
N13 N12 C83 N14 0.1(11) . . . . ?
O10 N4 C35 N3 175.5(8) . . . . ?
O10 N4 C35 C12 -4.3(14) . . . . ?
O10 N4 C33 C30 171.7(8) . . . . ?
O10 N4 C33 C32 49.7(12) . . . . ?
O10 N4 C33 C34 -69.0(12) . . . . ?
O20 C69 C68 C67 10(3) . . . . ?
O7 C25 C26 C27 21(3) . . . . ?
O7 C25 C24 F13 50(2) . . . . ?
O7 C25 C24 F14 -103(2) . . . . ?
O7 C25 C24 F15 151.6(17) . . . . ?
N6 N5 C36 N7 0.9(10) . . . . ?
N6 N5 C10 C9 -48.0(11) . . . . ?
N6 N5 C10 C11 132.4(8) . . . . ?
O21 C72 C71 F45 71(2) . . . . ?
O21 C72 C71 F43 -56(3) . . . . ?
O21 C72 C71 F44 -176.2(17) . . . . ?
C37 N7 C36 N5 0.4(10) . . . . ?
C57 N12 N13 C84 178.8(9) . . . . ?
C57 N12 C83 N14 -178.9(8) . . . . ?
C57 C58 C59 C82 -176.7(8) . . . . ?
C57 C58 C59 C60 1.0(13) . . . . ?
O15 N8 C54 N9 -177.1(9) . . . . ?
O15 N8 C54 C55 8.2(16) . . . . ?
O15 N8 C49 C52 -175.2(10) . . . . ?
O15 N8 C49 C48 -53.1(14) . . . . ?
O15 N8 C49 C50 63.4(12) . . . . ?
C56 C55 C54 N9 -144.6(10) . . . . ?
C56 C55 C54 N8 29.3(15) . . . . ?
C56 C55 C60 C59 4.7(14) . . . . ?
C63 C62 C61 F32 -113.4(13) . . . . ?
C63 C62 C61 F31 126.3(12) . . . . ?
C63 C62 C61 F33 7(2) . . . . ?
C63 C64 C65 F36 -118.8(12) . . . . ?
C63 C64 C65 F34 2.1(17) . . . . ?
C63 C64 C65 F35 121.4(12) . . . . ?
C7 N2 O2 Tb1 62.6(13) . . . . ?
C7 N2 C5 C2 11.3(11) . . . . ?
C7 N2 C5 C6 135.3(9) . . . . ?
C7 N2 C5 C4 -107.4(11) . . . . ?
C7 N1 C2 C5 13.7(11) . . . . ?
C7 N1 C2 C1 137.2(11) . . . . ?
C7 N1 C2 C3 -103.8(10) . . . . ?
C12 C13 C8 C9 5.1(13) . . . . ?
C12 C13 C8 C7 -173.7(8) . . . . ?
C84 N14 C83 N12 0.1(10) . . . . ?
C59 C58 C57 N12 -176.1(8) . . . . ?
C59 C58 C57 C56 1.3(13) . . . . ?
C44 C45 C46 O14 -2.8(19) . . . . ?
C44 C45 C46 C47 177.2(11) . . . . ?
C54 N9 C52 C49 13.1(12) . . . . ?
C54 N9 C52 C51 -106.4(11) . . . . ?
C54 N9 C52 C53 134.6(11) . . . . ?
C54 N8 C49 C52 14.4(12) . . . . ?
C54 N8 C49 C48 136.4(10) . . . . ?
C54 N8 C49 C50 -107.0(10) . . . . ?
C54 C55 C56 C57 174.1(9) . . . . ?
C54 C55 C60 C59 -171.9(8) . . . . ?
N1 C2 C5 N2 -13.6(10) . . . . ?
N1 C2 C5 C6 -131.6(10) . . . . ?
N1 C2 C5 C4 97.8(10) . . . . ?
C35 N4 C33 C30 -19.3(10) . . . . ?
C35 N4 C33 C32 -141.3(9) . . . . ?
C35 N4 C33 C34 99.9(11) . . . . ?
C35 N3 C30 C33 -20.4(10) . . . . ?
C35 N3 C30 C29 99.9(9) . . . . ?
C35 N3 C30 C31 -142.9(9) . . . . ?
C83 N14 C84 N13 -0.3(12) . . . . ?
C83 N12 N13 C84 -0.2(10) . . . . ?
C83 N12 C57 C58 150.1(9) . . . . ?
C83 N12 C57 C56 -27.2(14) . . . . ?
C30 N3 C35 N4 9.0(10) . . . . ?
C30 N3 C35 C12 -171.1(8) . . . . ?
C86 C87 C88 O26 2.9(17) . . . . ?
C86 C87 C88 C89 -179.5(9) . . . . ?
C87 C86 C85 F51 -2.8(15) . . . . ?
C87 C86 C85 F49 112.7(11) . . . . ?
C87 C86 C85 F50 -132.7(11) . . . . ?
C87 C88 C89 F52 5.3(14) . . . . ?
C87 C88 C89 F54 128.4(11) . . . . ?
C87 C88 C89 F53 -112.1(11) . . . . ?
C82 N11 C80 C77 -19.4(11) . . . . ?
C82 N11 C80 C81 99.0(10) . . . . ?
C82 N11 C80 C79 -139.9(10) . . . . ?
C82 N10 C77 C80 -18.3(10) . . . . ?
C82 N10 C77 C78 -141.7(9) . . . . ?
C82 N10 C77 C76 102.1(10) . . . . ?
C82 C59 C60 C55 173.7(8) . . . . ?
C33 N4 C35 N3 7.1(10) . . . . ?
C33 N4 C35 C12 -172.8(8) . . . . ?
C77 N10 C82 N11 6.7(10) . . . . ?
C77 N10 C82 C59 -174.4(9) . . . . ?
O8 C27 C28 F18 -18(4) . . . . ?
O8 C27 C28 F16 -176(3) . . . . ?
O8 C27 C28 F17 80(4) . . . . ?
O8 C27 C26 C25 -28(3) . . . . ?
C62 C63 C64 O18 0.1(18) . . . . ?
C62 C63 C64 C65 177.9(11) . . . . ?
O19 C67 C66 F37 32(3) . . . . ?
O19 C67 C66 F38 159.9(19) . . . . ?
O19 C67 C66 F39 -95(2) . . . . ?
O19 C67 C68 C69 -9(3) . . . . ?
C45 C44 C43 F26 -108.1(11) . . . . ?
C45 C44 C43 F27 9.2(16) . . . . ?
C45 C44 C43 F25 135.5(11) . . . . ?
C45 C46 C47 F30 -122.9(13) . . . . ?
C45 C46 C47 F28 120.7(13) . . . . ?
C45 C46 C47 F29 0.1(19) . . . . ?
F21 C38 C39 O11 158.0(13) . . . . ?
F21 C38 C39 C40 -28(2) . . . . ?
C60 C55 C56 C57 -2.5(14) . . . . ?
C60 C55 C54 N9 32.1(14) . . . . ?
C60 C55 C54 N8 -154.1(9) . . . . ?
C60 C59 C82 N11 151.6(9) . . . . ?
C60 C59 C82 N10 -27.1(14) . . . . ?
C64 C63 C62 O17 1.1(18) . . . . ?
C64 C63 C62 C61 -177.4(11) . . . . ?
F19 C38 C39 O11 41.8(18) . . . . ?
F19 C38 C39 C40 -144.6(13) . . . . ?
C18 C17 C16 C15 175.8(9) . . . . ?
C49 N8 C54 N9 -6.8(12) . . . . ?
C49 N8 C54 C55 178.5(9) . . . . ?
C43 C44 C45 C46 -178.5(10) . . . . ?
C80 N11 C82 N10 8.8(11) . . . . ?
C80 N11 C82 C59 -170.0(9) . . . . ?
F8 C19 C20 O5 -168.1(19) . . . . ?
F8 C19 C20 C21 -42.8(18) . . . . ?
F10 C23 C22 O6 78(2) . . . . ?
F10 C23 C22 C21 -96.6(18) . . . . ?
C16 C17 C18 F6 -146.8(10) . . . . ?
C16 C17 C18 F4 -31.6(14) . . . . ?
C16 C17 C18 F5 90.8(12) . . . . ?
C16 C15 C14 F2 120.2(11) . . . . ?
C16 C15 C14 F3 1.1(16) . . . . ?
C16 C15 C14 F1 -121.5(12) . . . . ?
F7 C19 C20 O5 -37(3) . . . . ?
F7 C19 C20 C21 87.9(15) . . . . ?
C52 N9 C54 N8 -4.6(11) . . . . ?
C52 N9 C54 C55 170.2(9) . . . . ?
C41 C40 C39 O11 -6(2) . . . . ?
C41 C40 C39 C38 -178.2(13) . . . . ?
C29 C30 C33 N4 -92.1(9) . . . . ?
C29 C30 C33 C32 23.2(13) . . . . ?
C29 C30 C33 C34 154.0(9) . . . . ?
C5 N2 O2 Tb1 -115.1(8) . . . . ?
C5 N2 C7 C8 177.2(9) . . . . ?
C5 N2 C7 N1 -3.1(11) . . . . ?
C78 C77 C80 N11 138.5(9) . . . . ?
C78 C77 C80 C81 27.0(12) . . . . ?
C78 C77 C80 C79 -105.3(11) . . . . ?
C48 C49 C52 N9 -131.8(9) . . . . ?
C48 C49 C52 C51 -20.2(13) . . . . ?
C48 C49 C52 C53 110.8(12) . . . . ?
C85 C86 C87 C88 -178.2(9) . . . . ?
C31 C30 C33 N4 140.2(9) . . . . ?
C31 C30 C33 C32 -104.4(12) . . . . ?
C31 C30 C33 C34 26.4(12) . . . . ?
F9 C19 C20 O5 76(3) . . . . ?
F9 C19 C20 C21 -159.1(14) . . . . ?
C75 C74 C73 C72 -170.4(16) . . . . ?
C19 C20 C21 C22 -158.4(18) . . . . ?
F46 C75 C74 O22 26(3) . . . . ?
F46 C75 C74 C73 -176.6(16) . . . . ?
C14 C15 C16 C17 -179.7(10) . . . . ?
C40 C41 C42 F22 -2(2) . . . . ?
C40 C41 C42 F23 -121.4(17) . . . . ?
C40 C41 C42 F24 117.6(17) . . . . ?
C1 C2 C5 N2 -131.9(10) . . . . ?
C1 C2 C5 C6 110.2(13) . . . . ?
C1 C2 C5 C4 -20.4(14) . . . . ?
C3 C2 C5 N2 98.2(10) . . . . ?
C3 C2 C5 C6 -19.8(13) . . . . ?
C3 C2 C5 C4 -150.4(10) . . . . ?
F14 F15 C24 F13 -115.2(18) . . . . ?
F14 F15 C24 C25 129(2) . . . . ?
C74 C73 C72 O21 5(3) . . . . ?
C74 C73 C72 C71 -176.2(17) . . . . ?
C20 C21 C22 O6 11(3) . . . . ?
C20 C21 C22 C23 -173.7(18) . . . . ?
F48 C75 C74 O22 146.4(19) . . . . ?
F48 C75 C74 C73 -56(2) . . . . ?
C76 C77 C80 N11 -93.4(10) . . . . ?
C76 C77 C80 C81 155.1(9) . . . . ?
C76 C77 C80 C79 22.9(13) . . . . ?
C42 C41 C40 C39 -177.6(13) . . . . ?
C50 C49 C52 N9 99.0(10) . . . . ?
C50 C49 C52 C51 -149.4(10) . . . . ?
C50 C49 C52 C53 -18.4(15) . . . . ?
F20 C38 C39 O11 -74.9(17) . . . . ?
F20 C38 C39 C40 98.7(16) . . . . ?
C70 C69 C68 C67 172.7(15) . . . . ?
C66 C67 C68 C69 -168.9(16) . . . . ?
F40 C70 C69 O20 38(3) . . . . ?
F40 C70 C69 C68 -122.8(15) . . . . ?
F41 C70 C69 O20 -76(2) . . . . ?
F41 C70 C69 C68 123.7(15) . . . . ?
F42 C70 C69 O20 175.5(18) . . . . ?
F42 C70 C69 C68 15(3) . . . . ?
C73 C72 C71 F45 -108(2) . . . . ?
C73 C72 C71 F43 125(2) . . . . ?
C73 C72 C71 F44 5(3) . . . . ?
F15 F14 C24 F13 102.1(18) . . . . ?
F15 F14 C24 C25 -105(2) . . . . ?
F12 C23 C22 O6 -165(2) . . . . ?
F12 C23 C22 C21 20(3) . . . . ?
F11 C23 C22 O6 -47(4) . . . . ?
F11 C23 C22 C21 139(3) . . . . ?
C68 C67 C66 F37 -166(2) . . . . ?
C68 C67 C66 F38 -38(2) . . . . ?
C68 C67 C66 F39 67(3) . . . . ?
C28 C27 C26 C25 -167.6(19) . . . . ?
C26 C27 C28 F18 116(3) . . . . ?
C26 C27 C28 F16 -43(3) . . . . ?
C26 C27 C28 F17 -146(2) . . . . ?
C26 C25 C24 F13 -121(2) . . . . ?
C26 C25 C24 F14 86(3) . . . . ?
C26 C25 C24 F15 -19(2) . . . . ?
C24 C25 C26 C27 -169.4(18) . . . . ?

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

data_Dy-Cu
_database_code_depnum_ccdc_archive 'CCDC 2142420'
loop_
_audit_author_name
_audit_author_address
'CY Jin'
;Nankai University
China
;
_audit_update_record             
;
2022-03-26 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C47 H34 Cu Dy F30 N7 O14), C84 H66 Cu Dy2 F48 N14 O24'
_chemical_formula_sum            'C178 H134 Cu3 Dy4 F108 N28 O52'
_chemical_formula_weight         6389.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.789(3)
_cell_length_b                   21.301(4)
_cell_length_c                   21.621(4)
_cell_angle_alpha                85.11(3)
_cell_angle_beta                 71.25(3)
_cell_angle_gamma                85.82(3)
_cell_volume                     6419(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13478
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.9103
_cell_measurement_theta_min      1.3383
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic bluish violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             3137
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.1080
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51809
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.429
_diffrn_ambient_temperature      113.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15948
_reflns_number_total             21888
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2014)'
_refine_diff_density_max         2.009
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1685
_refine_ls_number_reflns         21888
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0980
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1181P)²+62.3156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C26
 1.46 with sigma of 0.01
 C20-C21
 1.46 with sigma of 0.01
 C21-C22
 1.46 with sigma of 0.01
 C68-C67
 1.46 with sigma of 0.01
 C27-C26 = C26-C25 = C22-C21 = C21-C20 = C16-C15 = C17-C16 = C88-C87 = C87-C86
 = C45-C44 = C46-C45 = C41-C40 = C40-C39 = C63-C62 = C64-C63 = C68-C67 = C69-
 C68 = C74-C73 = C73-C72
 1.47 with sigma of 0.01
 C52-C51 = C53-C52 = C49-C48 = C50-C49 = C77-C76 = C78-C77 = C80-C79 = C81-C80
 = C2-C1 = C3-C2 = C6-C5 = C5-C4 = C31-C30 = C30-C29 = C33-C32 = C34-C33
 1.5 with sigma of 0.01
 C86-C85 = C89-C88 = C39-C38 = C42-C41 = C47-C46 = C44-C43 = C15-C14 = C18-C17
 = C28-C27 = C25-C24 = C23-C22 = C20-C19 = C62-C61 = C65-C64 = C67-C66 = C70-
 C69 = C72-C71 = C75-C74
 1.53 with sigma of 0.01
3. Rigid bond restraints
 C20, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C25, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C67, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C22, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C75, F47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C25, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C24, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 F14, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C19, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F11, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F43, C71
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C73 \\sim C72 \\sim C74: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C21 \\sim C20 \\sim C22: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C26 \\sim C25 \\sim C27: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C71) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F47) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C58(H58), C13(H13), C11(H11), C9(H9), C37(H37), C56(H56), C63(H63),
 C84(H84), C83(H83), C87(H87), C45(H45), C60(H60), C16(H16), C40(H40), C73(H73),
  C21(H21), C26(H26), C68(H68)
5.b Fitted hexagon refined as free rotating group:
 C8(C13,C12,C11,C10,C9)
5.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C78(H78A,H78B,H78C), C48(H48A,H48B,H48C), C31(H31A,H31B,
 H31C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C51(H51A,H51B,H51C), C32(H32A,H32B,
 H32C), C1(H1A,H1B,H1C), C81(H81A,H81B,H81C), C3(H3A,H3B,H3C), C79(H79A,H79B,
 H79C), C76(H76A,H76B,H76C), C34(H34A,H34B,H34C), C50(H50A,H50B,H50C), C53(H53A,
 H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.33277(4) 0.36805(3) 0.33969(3) 0.03963(18) Uani 1 1 d . . . . .
Dy2 Dy -0.05148(4) 0.04893(2) 0.25396(3) 0.03862(18) Uani 1 1 d . . . . .
Cu2 Cu 0.000000 0.500000 0.000000 0.0311(4) Uani 1 2 d S . P . .
Cu1 Cu 0.47359(10) 0.30850(7) -0.15352(7) 0.0394(3) Uani 1 1 d . . . . .
F47 F 0.2247(14) -0.1173(12) 0.2859(11) 0.223(9) Uani 1 1 d . U . . .
N7 N 0.3764(7) 0.3305(4) -0.0698(4) 0.037(2) Uani 1 1 d . . . . .
N14 N -0.0412(6) 0.4385(4) 0.0772(4) 0.033(2) Uani 1 1 d . . . . .
O26 O 0.1373(7) 0.4973(4) 0.0068(4) 0.047(2) Uani 1 1 d . . . . .
O12 O 0.5787(6) 0.3082(4) -0.2370(4) 0.046(2) Uani 1 1 d . . . . .
O23 O 0.0004(6) 0.1019(4) 0.3287(4) 0.0405(18) Uani 1 1 d . . . . .
N4 N 0.3206(7) 0.1576(4) 0.2172(5) 0.039(2) Uani 1 1 d . . . . .
O14 O 0.5699(6) 0.2931(4) -0.1089(4) 0.0423(19) Uani 1 1 d . . . . .
N12 N -0.0308(7) 0.3540(4) 0.1399(4) 0.033(2) Uani 1 1 d . . . . .
N2 N 0.1278(7) 0.4336(4) 0.3093(4) 0.036(2) Uani 1 1 d . . . . .
O1 O 0.0591(7) 0.4777(4) 0.1735(4) 0.053(2) Uani 1 1 d . . . . .
O18 O -0.1555(6) 0.1384(4) 0.2870(4) 0.045(2) Uani 1 1 d . . . . .
O25 O -0.0349(6) 0.5796(4) 0.0630(4) 0.046(2) Uani 1 1 d . . . . .
O4 O 0.4292(6) 0.3237(4) 0.2410(4) 0.0404(18) Uani 1 1 d . . . . .
O2 O 0.1725(6) 0.3983(4) 0.3430(4) 0.0434(19) Uani 1 1 d . . . . .
O9 O 0.2846(6) 0.2624(4) 0.3375(4) 0.0385(18) Uani 1 1 d . . . . .
O16 O 0.1035(6) 0.0607(4) 0.1792(4) 0.0433(19) Uani 1 1 d . . . . .
N3 N 0.3049(7) 0.2161(4) 0.3005(5) 0.037(2) Uani 1 1 d . . . . .
N11 N -0.0413(8) 0.2560(5) 0.3758(4) 0.042(2) Uani 1 1 d . . . . .
N5 N 0.3008(7) 0.3373(4) 0.0328(4) 0.033(2) Uani 1 1 d . . . . .
O6 O 0.3195(7) 0.4519(5) 0.4043(4) 0.054(2) Uani 1 1 d . U . . .
F52 F 0.3280(6) 0.5852(4) 0.0083(5) 0.079(3) Uani 1 1 d . . . . .
O3 O 0.3382(6) 0.4454(4) 0.2541(4) 0.0427(19) Uani 1 1 d . . . . .
C36 C 0.3841(8) 0.3214(5) -0.0107(5) 0.034(2) Uani 1 1 d . . . . .
H36 H 0.440168 0.306103 -0.000738 0.040 Uiso 1 1 calc R U . . .
O11 O 0.3806(6) 0.3308(5) -0.1981(4) 0.056(2) Uani 1 1 d . . . . .
N9 N 0.1478(7) 0.0883(4) 0.1214(5) 0.041(2) Uani 1 1 d . . . . .
O13 O 0.4690(6) 0.2044(4) -0.1536(5) 0.052(2) Uani 1 1 d . . . . .
O17 O -0.0678(6) 0.1033(4) 0.1576(4) 0.047(2) Uani 1 1 d . . . . .
O24 O -0.0447(7) 0.3156(4) 0.3660(4) 0.055(2) Uani 1 1 d . . . . .
N10 N -0.0193(7) 0.1545(5) 0.3575(5) 0.043(2) Uani 1 1 d . . . . .
F54 F 0.3155(6) 0.4853(4) 0.0223(5) 0.075(3) Uani 1 1 d . . . . .
O5 O 0.2226(6) 0.3385(4) 0.4468(4) 0.045(2) Uani 1 1 d . . . . .
N8 N 0.2061(7) 0.1605(5) 0.0416(5) 0.045(2) Uani 1 1 d . . . . .
C58 C -0.0260(7) 0.2851(5) 0.2325(5) 0.032(2) Uani 1 1 d . . . . .
H58 H -0.069002 0.313714 0.260568 0.038 Uiso 1 1 calc R U . . .
O22 O 0.0631(7) -0.0189(4) 0.2891(4) 0.052(2) Uani 1 1 d . . . . .
C55 C 0.0949(8) 0.1985(5) 0.1495(6) 0.035(2) Uani 1 1 d . . . . .
C8 C 0.1839(5) 0.3735(2) 0.2068(3) 0.033(2) Uani 1 1 d G . . . .
C13 C 0.2086(5) 0.3188(3) 0.2389(2) 0.033(2) Uani 1 1 d G . . . .
H13 H 0.186787 0.314140 0.285327 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2651(5) 0.2710(2) 0.2029(3) 0.029(2) Uani 1 1 d G . . . .
C11 C 0.2970(4) 0.2779(2) 0.1350(3) 0.031(2) Uani 1 1 d G . . . .
H11 H 0.335658 0.245239 0.110403 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2724(5) 0.3326(3) 0.1029(2) 0.032(2) Uani 1 1 d G . . . .
C9 C 0.2158(5) 0.3804(2) 0.1388(3) 0.029(2) Uani 1 1 d G . . . .
H9 H 0.198952 0.417705 0.116907 0.035 Uiso 1 1 calc R U . . .
N13 N -0.1164(7) 0.3860(5) 0.1720(5) 0.044(2) Uani 1 1 d . . . . .
O10 O 0.3194(7) 0.1412(4) 0.1621(5) 0.053(2) Uani 1 1 d . . . . .
O20 O -0.1310(7) -0.0064(4) 0.3515(4) 0.054(2) Uani 1 1 d . . . . .
O7 O 0.4223(7) 0.3137(5) 0.3996(4) 0.056(2) Uani 1 1 d . U . . .
N6 N 0.2323(7) 0.3556(4) 0.0032(4) 0.034(2) Uani 1 1 d . . . . .
O21 O -0.0370(7) -0.0453(4) 0.2034(5) 0.055(2) Uani 1 1 d . . . . .
C37 C 0.2823(9) 0.3516(5) -0.0595(6) 0.041(3) Uani 1 1 d . . . . .
H37 H 0.256108 0.362178 -0.094030 0.050 Uiso 1 1 calc R U . . .
C57 C 0.0015(8) 0.2961(5) 0.1655(5) 0.035(2) Uani 1 1 d . . . . .
O15 O 0.2243(8) 0.2148(4) 0.0147(4) 0.059(3) Uani 1 1 d . . . . .
C56 C 0.0588(8) 0.2548(5) 0.1230(5) 0.033(2) Uani 1 1 d . . . . .
H56 H 0.074250 0.263317 0.077057 0.040 Uiso 1 1 calc R U . . .
C63 C -0.2013(9) 0.1800(6) 0.1916(5) 0.050(3) Uani 1 1 d D . . . .
H63 H -0.244170 0.208102 0.176903 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1294(8) 0.4247(5) 0.2473(5) 0.034(2) Uani 1 1 d . . . . .
F36 F -0.2415(6) 0.2519(4) 0.3371(5) 0.074(3) Uani 1 1 d . . . . .
C84 C -0.1164(9) 0.4370(5) 0.1327(6) 0.043(3) Uani 1 1 d . . . . .
H84 H -0.165057 0.469754 0.142714 0.052 Uiso 1 1 calc R U . . .
C59 C 0.0123(8) 0.2295(5) 0.2584(6) 0.036(3) Uani 1 1 d . . . . .
C17 C 0.4726(8) 0.3466(5) 0.1860(5) 0.043(3) Uani 1 1 d D . . . .
F34 F -0.3376(8) 0.2505(5) 0.2784(5) 0.096(3) Uani 1 1 d . . . . .
C44 C 0.5426(8) 0.1724(5) -0.1571(7) 0.050(3) Uani 1 1 d D . . . .
C54 C 0.1478(8) 0.1506(5) 0.1064(5) 0.036(2) Uani 1 1 d . . . . .
N1 N 0.0729(7) 0.4717(4) 0.2294(5) 0.037(2) Uani 1 1 d . . . . .
C35 C 0.2976(8) 0.2160(5) 0.2393(5) 0.035(2) Uani 1 1 d . . . . .
C83 C 0.0108(8) 0.3866(5) 0.0831(6) 0.035(2) Uani 1 1 d . . . . .
H83 H 0.069381 0.374073 0.051643 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3530(7) 0.1558(6) 0.3184(5) 0.046(3) Uani 1 1 d D . . . .
C86 C 0.0276(8) 0.6137(5) 0.0632(6) 0.048(3) Uani 1 1 d D . . . .
F26 F 0.5601(9) 0.1089(5) -0.2446(5) 0.096(3) Uani 1 1 d . . . . .
C87 C 0.1307(7) 0.6030(5) 0.0432(6) 0.049(3) Uani 1 1 d D . . . .
H87 H 0.169642 0.634561 0.048104 0.059 Uiso 1 1 calc R U . . .
F6 F 0.5143(8) 0.2441(4) 0.1496(5) 0.099(4) Uani 1 1 d . . . . .
C82 C -0.0163(9) 0.2149(5) 0.3293(5) 0.039(3) Uani 1 1 d . . . . .
F51 F 0.0570(8) 0.7178(5) 0.0869(7) 0.112(4) Uani 1 1 d . . . . .
F2 F 0.3015(8) 0.5339(5) 0.1614(6) 0.098(3) Uani 1 1 d . . . . .
C88 C 0.1748(7) 0.5436(5) 0.0157(5) 0.041(3) Uani 1 1 d D . . . .
C33 C 0.3370(8) 0.1092(5) 0.2685(6) 0.051(3) Uani 1 1 d D . . . .
F3 F 0.4499(8) 0.5295(5) 0.1048(5) 0.097(3) Uani 1 1 d . . . . .
C77 C -0.0616(7) 0.1527(6) 0.4319(6) 0.047(3) Uani 1 1 d D . . . .
O8 O 0.4856(7) 0.4133(5) 0.3081(5) 0.064(3) Uani 1 1 d . . . . .
C62 C -0.1276(9) 0.1428(6) 0.1462(5) 0.055(3) Uani 1 1 d D . . . .
O19 O -0.2069(6) 0.0280(4) 0.2523(4) 0.0422(19) Uani 1 1 d . . . . .
C45 C 0.6257(8) 0.1871(5) -0.1405(6) 0.051(3) Uani 1 1 d D . . . .
H45 H 0.677082 0.156669 -0.144174 0.061 Uiso 1 1 calc R U . . .
F22 F 0.6538(8) 0.3049(7) -0.4065(4) 0.107(4) Uani 1 1 d . . . . .
F30 F 0.7018(8) 0.2753(7) -0.0436(6) 0.116(5) Uani 1 1 d . . . . .
F21 F 0.3243(9) 0.3674(8) -0.3432(5) 0.124(5) Uani 1 1 d . . . . .
C60 C 0.0747(7) 0.1882(5) 0.2163(5) 0.032(2) Uani 1 1 d . . . . .
H60 H 0.103527 0.152744 0.233704 0.038 Uiso 1 1 calc R U . . .
F4 F 0.5516(8) 0.3171(5) 0.0763(5) 0.089(3) Uani 1 1 d . . . . .
F32 F -0.1448(12) 0.1044(6) 0.0537(6) 0.131(5) Uani 1 1 d . . . . .
C64 C -0.2077(8) 0.1728(6) 0.2604(5) 0.046(3) Uani 1 1 d D . . . .
C2 C 0.0148(9) 0.5096(5) 0.2851(6) 0.051(3) Uani 1 1 d D . . . .
F19 F 0.2435(8) 0.3862(7) -0.2425(5) 0.106(4) Uani 1 1 d . . . . .
C15 C 0.3945(8) 0.4542(5) 0.1972(5) 0.041(3) Uani 1 1 d D . . . .
C18 C 0.5454(9) 0.3036(6) 0.1390(6) 0.050(3) Uani 1 1 d D . . . .
F31 F -0.0330(9) 0.1663(6) 0.0374(5) 0.097(3) Uani 1 1 d . . . . .
C49 C 0.2539(8) 0.1012(6) 0.0116(5) 0.045(3) Uani 1 1 d D . . . .
F27 F 0.6207(9) 0.0686(4) -0.1753(7) 0.113(4) Uani 1 1 d . . . . .
F25 F 0.4674(8) 0.0780(5) -0.1539(6) 0.102(4) Uani 1 1 d . . . . .
C43 C 0.5489(11) 0.1056(5) -0.1802(7) 0.055(3) Uani 1 1 d D . . . .
C80 C -0.0496(8) 0.2247(6) 0.4438(5) 0.052(3) Uani 1 1 d D . . . .
F8 F 0.1596(9) 0.3442(8) 0.6142(5) 0.140(6) Uani 1 1 d . . . . .
F49 F -0.0481(10) 0.7107(5) 0.0444(6) 0.107(4) Uani 1 1 d . . . . .
F10 F 0.2548(12) 0.5584(7) 0.4772(9) 0.154(6) Uani 1 1 d . . . . .
F28 F 0.7636(9) 0.3114(7) -0.1383(8) 0.133(5) Uani 1 1 d . . . . .
C16 C 0.4653(8) 0.4105(5) 0.1581(6) 0.046(3) Uani 1 1 d D . . . .
H16 H 0.505580 0.423253 0.115615 0.055 Uiso 1 1 calc R U . . .
F23 F 0.7038(13) 0.2489(9) -0.3413(7) 0.185(9) Uani 1 1 d . . . . .
F7 F 0.0655(8) 0.3440(8) 0.5569(6) 0.124(5) Uani 1 1 d . . . . .
F50 F -0.0741(10) 0.6781(5) 0.1424(6) 0.119(5) Uani 1 1 d . . . . .
C46 C 0.6292(8) 0.2483(5) -0.1185(6) 0.050(3) Uani 1 1 d D . . . .
C52 C 0.1946(9) 0.0480(5) 0.0635(6) 0.055(4) Uani 1 1 d D . . . .
C41 C 0.5691(8) 0.3106(7) -0.2910(6) 0.056(3) Uani 1 1 d D . . . .
C29 C 0.4557(8) 0.1685(7) 0.3067(7) 0.056(3) Uani 1 1 d D . . . .
H29A H 0.483150 0.187425 0.262187 0.084 Uiso 1 1 calc R U . . .
H29B H 0.491141 0.128738 0.311848 0.084 Uiso 1 1 calc R U . . .
H29C H 0.459885 0.197494 0.338348 0.084 Uiso 1 1 calc R U . . .
F53 F 0.3193(7) 0.5338(6) -0.0689(5) 0.102(4) Uani 1 1 d . . . . .
C5 C 0.0693(8) 0.4915(5) 0.3359(5) 0.044(3) Uani 1 1 d D . . . .
C65 C -0.2840(10) 0.2131(8) 0.3085(8) 0.076(5) Uani 1 1 d D . . . .
C47 C 0.7191(9) 0.2582(9) -0.1004(9) 0.078(5) Uani 1 1 d D . . . .
C78 C -0.0082(11) 0.1027(7) 0.4621(6) 0.066(4) Uani 1 1 d D . . . .
H78A H -0.025114 0.060925 0.454878 0.098 Uiso 1 1 calc R U . . .
H78B H -0.025643 0.107678 0.509157 0.098 Uiso 1 1 calc R U . . .
H78C H 0.060706 0.107099 0.441709 0.098 Uiso 1 1 calc R U . . .
F35 F -0.3419(7) 0.1769(6) 0.3545(5) 0.093(3) Uani 1 1 d . . . . .
C48 C 0.2429(12) 0.1002(7) -0.0552(6) 0.066(4) Uani 1 1 d D . . . .
H48A H 0.175619 0.108956 -0.052040 0.099 Uiso 1 1 calc R U . . .
H48B H 0.264015 0.058541 -0.072191 0.099 Uiso 1 1 calc R U . . .
H48C H 0.281901 0.132399 -0.084957 0.099 Uiso 1 1 calc R U . . .
C85 C -0.0066(10) 0.6797(5) 0.0868(7) 0.053(3) Uani 1 1 d D . . . .
F5 F 0.6289(8) 0.3048(7) 0.1424(7) 0.125(5) Uani 1 1 d . . . . .
F33 F -0.1806(12) 0.1994(8) 0.0629(6) 0.160(7) Uani 1 1 d . . . . .
C31 C 0.3073(11) 0.1378(8) 0.3898(5) 0.064(4) Uani 1 1 d D . . . .
H31A H 0.332285 0.163050 0.415870 0.097 Uiso 1 1 calc R U . . .
H31B H 0.321705 0.092940 0.398591 0.097 Uiso 1 1 calc R U . . .
H31C H 0.237865 0.145629 0.401408 0.097 Uiso 1 1 calc R U . . .
F9 F 0.1434(17) 0.2664(7) 0.5660(9) 0.195(9) Uani 1 1 d . . . . .
C75 C 0.1421(11) -0.1049(9) 0.3309(11) 0.085(6) Uani 1 1 d D U . . .
C67 C -0.2549(12) -0.0190(9) 0.2763(11) 0.106(7) Uani 1 1 d D U . . .
C19 C 0.1475(12) 0.3256(7) 0.5615(7) 0.062(4) Uani 1 1 d D U . . .
C6 C 0.0085(11) 0.4750(8) 0.4054(5) 0.070(5) Uani 1 1 d D . . . .
H6A H -0.032962 0.441015 0.405919 0.105 Uiso 1 1 calc R U . . .
H6B H -0.030847 0.512241 0.423542 0.105 Uiso 1 1 calc R U . . .
H6C H 0.049953 0.461123 0.431860 0.105 Uiso 1 1 calc R U . . .
F1 F 0.4013(13) 0.5624(5) 0.2033(7) 0.142(6) Uani 1 1 d . . . . .
C4 C 0.1406(10) 0.5382(7) 0.3370(9) 0.076(5) Uani 1 1 d D . . . .
H4A H 0.162009 0.527854 0.375304 0.114 Uiso 1 1 calc R U . . .
H4B H 0.110528 0.580854 0.339429 0.114 Uiso 1 1 calc R U . . .
H4C H 0.195738 0.536258 0.297068 0.114 Uiso 1 1 calc R U . . .
F46 F 0.1638(16) -0.0698(9) 0.3656(11) 0.199(11) Uani 1 1 d . . . . .
C14 C 0.3893(12) 0.5212(6) 0.1663(8) 0.068(4) Uani 1 1 d D . . . .
C51 C 0.1162(12) 0.0203(8) 0.0462(8) 0.095(7) Uani 1 1 d D . . . .
H51A H 0.079574 -0.007016 0.083259 0.142 Uiso 1 1 calc R U . . .
H51B H 0.143932 -0.004515 0.007865 0.142 Uiso 1 1 calc R U . . .
H51C H 0.073704 0.054364 0.036319 0.142 Uiso 1 1 calc R U . . .
C38 C 0.3037(12) 0.3438(11) -0.2803(9) 0.089(6) Uani 1 1 d D . . . .
C40 C 0.4831(8) 0.3235(8) -0.3087(6) 0.062(4) Uani 1 1 d D . . . .
H40 H 0.485821 0.326001 -0.353360 0.074 Uiso 1 1 calc R U . . .
C32 C 0.4224(11) 0.0670(6) 0.2353(8) 0.072(5) Uani 1 1 d D . . . .
H32A H 0.417767 0.055599 0.193521 0.108 Uiso 1 1 calc R U . . .
H32B H 0.423854 0.028661 0.263537 0.108 Uiso 1 1 calc R U . . .
H32C H 0.481145 0.089344 0.227405 0.108 Uiso 1 1 calc R U . . .
C39 C 0.3919(8) 0.3326(8) -0.2571(6) 0.065(4) Uani 1 1 d D . . . .
C1 C 0.0156(13) 0.5778(6) 0.2601(8) 0.076(5) Uani 1 1 d D . . . .
H1A H 0.081246 0.591809 0.245876 0.113 Uiso 1 1 calc R U . . .
H1B H -0.024539 0.603543 0.295118 0.113 Uiso 1 1 calc R U . . .
H1C H -0.009381 0.582525 0.223007 0.113 Uiso 1 1 calc R U . . .
C81 C 0.0437(10) 0.2359(7) 0.4540(7) 0.071(5) Uani 1 1 d D . . . .
H81A H 0.094624 0.208871 0.426374 0.107 Uiso 1 1 calc R U . . .
H81B H 0.038462 0.225807 0.500049 0.107 Uiso 1 1 calc R U . . .
H81C H 0.058798 0.280206 0.442169 0.107 Uiso 1 1 calc R U . . .
C3 C -0.0850(9) 0.4867(9) 0.3061(8) 0.079(5) Uani 1 1 d D . . . .
H3A H -0.107667 0.487989 0.268090 0.119 Uiso 1 1 calc R U . . .
H3B H -0.127460 0.513831 0.338847 0.119 Uiso 1 1 calc R U . . .
H3C H -0.085063 0.443238 0.325156 0.119 Uiso 1 1 calc R U . . .
F29 F 0.7818(8) 0.2103(6) -0.1083(8) 0.130(6) Uani 1 1 d . . . . .
F13 F 0.5058(15) 0.2260(9) 0.4666(7) 0.170(8) Uani 1 1 d . . . . .
C89 C 0.2843(8) 0.5392(7) -0.0055(8) 0.059(4) Uani 1 1 d D . . . .
C79 C -0.1336(12) 0.2550(8) 0.4928(8) 0.082(5) Uani 1 1 d D . . . .
H79A H -0.124216 0.300228 0.491826 0.124 Uiso 1 1 calc R U . . .
H79B H -0.139933 0.235607 0.536602 0.124 Uiso 1 1 calc R U . . .
H79C H -0.191827 0.249215 0.481955 0.124 Uiso 1 1 calc R U . . .
F14 F 0.4695(19) 0.2979(15) 0.5348(9) 0.272(14) Uani 1 1 d . U . . .
C24 C 0.501(2) 0.2873(14) 0.4750(10) 0.138(12) Uani 1 1 d D U . . .
C74 C 0.0670(15) -0.0757(7) 0.3008(11) 0.096(5) Uani 1 1 d D U . . .
C61 C -0.1257(15) 0.1523(8) 0.0746(7) 0.075(5) Uani 1 1 d D . . . .
C20 C 0.2236(15) 0.3551(10) 0.5017(9) 0.112(5) Uani 1 1 d D U . . .
F48 F 0.1158(10) -0.1599(7) 0.3597(9) 0.159(7) Uani 1 1 d . . . . .
C76 C -0.1640(9) 0.1354(8) 0.4470(7) 0.068(4) Uani 1 1 d D . . . .
H76A H -0.196223 0.165613 0.423312 0.101 Uiso 1 1 calc R U . . .
H76B H -0.196876 0.136472 0.494159 0.101 Uiso 1 1 calc R U . . .
H76C H -0.165221 0.092872 0.433315 0.101 Uiso 1 1 calc R U . . .
C34 C 0.2451(11) 0.0754(8) 0.2993(9) 0.091(6) Uani 1 1 d D . . . .
H34A H 0.193434 0.105883 0.319637 0.136 Uiso 1 1 calc R U . . .
H34B H 0.253437 0.043417 0.332609 0.136 Uiso 1 1 calc R U . . .
H34C H 0.229033 0.054984 0.265468 0.136 Uiso 1 1 calc R U . . .
C42 C 0.6631(11) 0.3033(11) -0.3480(7) 0.082(5) Uani 1 1 d D . . . .
C50 C 0.3587(9) 0.1014(8) 0.0065(7) 0.068(4) Uani 1 1 d D . . . .
H50A H 0.387764 0.137839 -0.021840 0.102 Uiso 1 1 calc R U . . .
H50B H 0.391801 0.062478 -0.012185 0.102 Uiso 1 1 calc R U . . .
H50C H 0.364226 0.103976 0.050149 0.102 Uiso 1 1 calc R U . . .
C53 C 0.2549(13) -0.0032(7) 0.0853(8) 0.095(7) Uani 1 1 d D . . . .
H53A H 0.290539 0.014759 0.110194 0.143 Uiso 1 1 calc R U . . .
H53B H 0.299963 -0.022291 0.046886 0.143 Uiso 1 1 calc R U . . .
H53C H 0.213765 -0.035517 0.113025 0.143 Uiso 1 1 calc R U . . .
F20 F 0.2593(11) 0.2916(8) -0.2725(9) 0.152(6) Uani 1 1 d . . . . .
C70 C -0.2026(13) -0.0855(8) 0.4315(8) 0.074(5) Uani 1 1 d D . . . .
C66 C -0.3411(14) -0.0226(12) 0.2526(10) 0.097(7) Uani 1 1 d D . . . .
C23 C 0.3237(18) 0.5209(9) 0.4831(11) 0.091(5) Uani 1 1 d D U . . .
F40 F -0.2144(11) -0.0488(5) 0.4808(5) 0.116(5) Uani 1 1 d . . . . .
F45 F 0.0075(12) -0.1406(6) 0.1156(6) 0.132(5) Uani 1 1 d . . . . .
F41 F -0.1129(11) -0.1235(7) 0.4222(7) 0.130(5) Uani 1 1 d . . . . .
F42 F -0.2553(12) -0.1293(6) 0.4496(6) 0.139(6) Uani 1 1 d . . . . .
F24 F 0.7247(9) 0.3451(10) -0.3465(7) 0.168(8) Uani 1 1 d . . . . .
C73 C 0.0482(17) -0.1210(8) 0.2588(11) 0.113(5) Uani 1 1 d D U . . .
H73 H 0.073948 -0.163140 0.259494 0.135 Uiso 1 1 calc R U . . .
F43 F -0.1281(16) -0.1522(15) 0.1861(11) 0.268(15) Uani 1 1 d . U . . .
C72 C -0.0101(17) -0.1017(8) 0.2159(11) 0.112(6) Uani 1 1 d D U . . .
C71 C -0.0411(15) -0.1489(7) 0.1777(9) 0.078(4) Uani 1 1 d D U . . .
C69 C -0.1877(15) -0.0473(8) 0.3672(7) 0.092(6) Uani 1 1 d D . . . .
F15 F 0.5900(16) 0.2932(14) 0.4644(14) 0.250(13) Uani 1 1 d . . . . .
F44 F -0.0185(17) -0.2035(9) 0.2019(8) 0.188(8) Uani 1 1 d . . . . .
F37 F -0.3306(16) -0.0040(12) 0.1937(8) 0.226(12) Uani 1 1 d . . . . .
F18 F 0.6627(12) 0.4450(15) 0.2421(10) 0.236(15) Uani 1 1 d . . . . .
F16 F 0.6822(12) 0.4712(12) 0.3292(9) 0.218(11) Uani 1 1 d . . . . .
F38 F -0.3627(15) -0.0851(11) 0.2558(12) 0.198(8) Uani 1 1 d . U . . .
C28 C 0.6298(16) 0.4542(14) 0.2949(13) 0.115(8) Uani 1 1 d D U . . .
F39 F -0.4114(13) -0.0037(17) 0.2919(11) 0.278(18) Uani 1 1 d . . . . .
C27 C 0.5324(15) 0.4302(11) 0.3361(11) 0.128(7) Uani 1 1 d D U . . .
F17 F 0.6004(19) 0.5172(14) 0.284(3) 0.44(3) Uani 1 1 d . . . . .
F12 F 0.324(2) 0.5051(17) 0.5382(9) 0.297(16) Uani 1 1 d . . . . .
F11 F 0.3979(17) 0.5506(12) 0.4598(15) 0.254(11) Uani 1 1 d . U . . .
C21 C 0.2601(18) 0.4154(9) 0.5098(11) 0.119(5) Uani 1 1 d D U . . .
H21 H 0.249495 0.426735 0.553188 0.143 Uiso 1 1 calc R U . . .
C26 C 0.5598(18) 0.3807(11) 0.3796(12) 0.141(7) Uani 1 1 d D U . . .
H26 H 0.621645 0.380767 0.384132 0.169 Uiso 1 1 calc R U . . .
C68 C -0.2602(15) -0.0583(9) 0.3368(10) 0.112(7) Uani 1 1 d D U . . .
H68 H -0.307254 -0.088699 0.354846 0.134 Uiso 1 1 calc R U . . .
C22 C 0.3118(18) 0.4596(9) 0.4558(9) 0.115(5) Uani 1 1 d D U . . .
C25 C 0.496(2) 0.3312(13) 0.4163(12) 0.142(7) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O4 2.381(7) . ?
Dy1 O2 2.390(8) . ?
Dy1 O9 2.417(8) . ?
Dy1 O6 2.319(8) . ?
Dy1 O3 2.356(8) . ?
Dy1 O5 2.428(8) . ?
Dy1 O7 2.322(9) . ?
Dy1 O8 2.391(10) . ?
Dy2 O23 2.389(7) . ?
Dy2 O18 2.368(9) . ?
Dy2 O16 2.359(9) . ?
Dy2 O17 2.368(8) . ?
Dy2 O22 2.412(9) . ?
Dy2 O20 2.324(8) . ?
Dy2 O21 2.330(9) . ?
Dy2 O19 2.385(8) . ?
Cu2 N14 1.990(8) 2_565 ?
Cu2 N14 1.990(8) . ?
Cu2 O26 2.078(9) . ?
Cu2 O26 2.078(9) 2_565 ?
Cu2 O25 2.193(8) . ?
Cu2 O25 2.193(8) 2_565 ?
Cu1 N7 1.984(9) . ?
Cu1 O12 1.967(8) . ?
Cu1 O14 1.956(8) . ?
Cu1 O11 1.930(9) . ?
Cu1 O13 2.224(9) . ?
F47 C75 1.32(2) . ?
N7 C36 1.317(13) . ?
N7 C37 1.383(15) . ?
N14 C84 1.349(15) . ?
N14 C83 1.323(13) . ?
O26 C88 1.225(13) . ?
O12 C41 1.218(14) . ?
O23 N10 1.297(13) . ?
N4 O10 1.275(12) . ?
N4 C35 1.352(14) . ?
N4 C33 1.514(14) . ?
O14 C46 1.231(13) . ?
N12 N13 1.392(13) . ?
N12 C57 1.422(13) . ?
N12 C83 1.341(14) . ?
N2 O2 1.296(12) . ?
N2 C7 1.361(13) . ?
N2 C5 1.498(14) . ?
O1 N1 1.283(12) . ?
O18 C64 1.263(14) . ?
O25 C86 1.219(13) . ?
O4 C17 1.234(13) . ?
O9 N3 1.281(12) . ?
O16 N9 1.320(12) . ?
N3 C35 1.362(14) . ?
N3 C30 1.506(14) . ?
N11 O24 1.269(13) . ?
N11 C82 1.335(15) . ?
N11 C80 1.533(14) . ?
N5 C36 1.328(14) . ?
N5 C10 1.433(10) . ?
N5 N6 1.380(12) . ?
O6 C22 1.107(18) . ?
F52 C89 1.316(16) . ?
O3 C15 1.252(13) . ?
C36 H36 0.9500 . ?
O11 C39 1.229(15) . ?
N9 C54 1.337(14) . ?
N9 C52 1.526(15) . ?
O13 C44 1.226(14) . ?
O17 C62 1.243(14) . ?
N10 C82 1.373(15) . ?
N10 C77 1.526(15) . ?
F54 C89 1.369(16) . ?
O5 C20 1.27(2) . ?
N8 O15 1.256(12) . ?
N8 C54 1.397(14) . ?
N8 C49 1.493(15) . ?
C58 H58 0.9500 . ?
C58 C57 1.378(15) . ?
C58 C59 1.424(15) . ?
O22 C74 1.217(17) . ?
C55 C56 1.427(15) . ?
C55 C54 1.449(16) . ?
C55 C60 1.380(15) . ?
C8 C13 1.3900 . ?
C8 C9 1.3900 . ?
C8 C7 1.480(11) . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 C11 1.3900 . ?
C12 C35 1.492(12) . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
N13 C84 1.321(15) . ?
O20 C69 1.205(17) . ?
O7 C25 1.33(2) . ?
N6 C37 1.326(14) . ?
O21 C72 1.273(19) . ?
C37 H37 0.9500 . ?
C57 C56 1.365(15) . ?
C56 H56 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.448(9) . ?
C63 C64 1.456(9) . ?
C7 N1 1.367(14) . ?
F36 C65 1.368(18) . ?
C84 H84 0.9500 . ?
C59 C82 1.466(16) . ?
C59 C60 1.389(16) . ?
C17 C18 1.530(9) . ?
C17 C16 1.451(9) . ?
F34 C65 1.355(17) . ?
C44 C45 1.446(9) . ?
C44 C43 1.534(9) . ?
N1 C2 1.496(14) . ?
C83 H83 0.9500 . ?
C30 C33 1.609(17) . ?
C30 C29 1.497(9) . ?
C30 C31 1.500(9) . ?
C86 C87 1.451(9) . ?
C86 C85 1.532(9) . ?
F26 C43 1.344(17) . ?
C87 H87 0.9500 . ?
C87 C88 1.462(9) . ?
F6 C18 1.356(16) . ?
F51 C85 1.287(16) . ?
F2 C14 1.343(19) . ?
C88 C89 1.534(9) . ?
C33 C32 1.510(9) . ?
C33 C34 1.512(9) . ?
F3 C14 1.350(18) . ?
C77 C80 1.606(18) . ?
C77 C78 1.507(9) . ?
C77 C76 1.509(9) . ?
O8 C27 1.149(18) . ?
C62 C61 1.536(9) . ?
O19 C67 1.246(19) . ?
C45 H45 0.9500 . ?
C45 C46 1.437(9) . ?
F22 C42 1.314(18) . ?
F30 C47 1.251(18) . ?
F21 C38 1.35(2) . ?
C60 H60 0.9500 . ?
F4 C18 1.336(15) . ?
F32 C61 1.237(19) . ?
C64 C65 1.533(9) . ?
C2 C5 1.568(16) . ?
C2 C1 1.506(9) . ?
C2 C3 1.504(9) . ?
F19 C38 1.35(2) . ?
C15 C16 1.448(9) . ?
C15 C14 1.530(9) . ?
C18 F5 1.263(17) . ?
F31 C61 1.39(2) . ?
C49 C52 1.616(16) . ?
C49 C48 1.507(9) . ?
C49 C50 1.518(9) . ?
F27 C43 1.302(16) . ?
F25 C43 1.315(17) . ?
C80 C81 1.503(9) . ?
C80 C79 1.497(9) . ?
F8 C19 1.305(17) . ?
F49 C85 1.360(16) . ?
F10 C23 1.28(2) . ?
F28 C47 1.41(2) . ?
C16 H16 0.9500 . ?
F23 C42 1.29(2) . ?
F7 C19 1.280(19) . ?
F50 C85 1.293(17) . ?
C46 C47 1.534(9) . ?
C52 C51 1.499(9) . ?
C52 C53 1.499(9) . ?
C41 C40 1.443(9) . ?
C41 C42 1.541(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
F53 C89 1.312(17) . ?
C5 C6 1.509(9) . ?
C5 C4 1.509(9) . ?
C65 F35 1.32(2) . ?
C47 F29 1.311(19) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
F33 C61 1.305(18) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
F9 C19 1.261(19) . ?
C75 F46 1.23(3) . ?
C75 C74 1.529(10) . ?
C75 F48 1.30(2) . ?
C67 C66 1.528(10) . ?
C67 C68 1.477(7) . ?
C19 C20 1.539(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
F1 C14 1.29(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C38 C39 1.538(10) . ?
C38 F20 1.30(2) . ?
C40 H40 0.9500 . ?
C40 C39 1.461(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
F13 C24 1.33(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
F14 C24 1.26(2) . ?
C24 F15 1.27(3) . ?
C24 C25 1.532(10) . ?
C74 C73 1.478(10) . ?
C20 C21 1.474(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C42 F24 1.33(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C70 F40 1.33(2) . ?
C70 F41 1.47(2) . ?
C70 F42 1.217(18) . ?
C70 C69 1.509(10) . ?
C66 F37 1.26(2) . ?
C66 F38 1.38(3) . ?
C66 F39 1.18(3) . ?
C23 F12 1.21(3) . ?
C23 F11 1.25(3) . ?
C23 C22 1.522(10) . ?
F45 C71 1.31(2) . ?
C73 H73 0.9500 . ?
C73 C72 1.472(10) . ?
F43 C71 1.25(3) . ?
C72 C71 1.534(10) . ?
C71 F44 1.30(2) . ?
C69 C68 1.467(10) . ?
F18 C28 1.12(3) . ?
F16 C28 1.32(3) . ?
C28 C27 1.528(10) . ?
C28 F17 1.40(4) . ?
C27 C26 1.475(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.476(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.469(7) . ?
C68 H68 0.9500 . ?

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
O4 Dy1 O2 114.7(3) . . ?
O4 Dy1 O9 70.7(3) . . ?
O4 Dy1 O5 141.4(3) . . ?
O4 Dy1 O8 72.3(3) . . ?
O2 Dy1 O9 84.1(3) . . ?
O2 Dy1 O5 70.1(3) . . ?
O2 Dy1 O8 138.9(3) . . ?
O9 Dy1 O5 71.9(3) . . ?
O6 Dy1 O4 143.0(3) . . ?
O6 Dy1 O2 85.7(3) . . ?
O6 Dy1 O9 145.1(3) . . ?
O6 Dy1 O3 85.9(3) . . ?
O6 Dy1 O5 73.2(3) . . ?
O6 Dy1 O7 87.4(3) . . ?
O6 Dy1 O8 72.5(3) . . ?
O3 Dy1 O4 73.2(3) . . ?
O3 Dy1 O2 71.6(3) . . ?
O3 Dy1 O9 121.8(3) . . ?
O3 Dy1 O5 137.3(3) . . ?
O3 Dy1 O8 72.4(3) . . ?
O7 Dy1 O4 92.1(3) . . ?
O7 Dy1 O2 142.8(3) . . ?
O7 Dy1 O9 81.0(3) . . ?
O7 Dy1 O3 144.2(3) . . ?
O7 Dy1 O5 72.9(3) . . ?
O7 Dy1 O8 72.0(4) . . ?
O8 Dy1 O9 132.7(3) . . ?
O8 Dy1 O5 131.2(3) . . ?
O23 Dy2 O22 70.8(3) . . ?
O18 Dy2 O23 71.3(3) . . ?
O18 Dy2 O17 73.0(3) . . ?
O18 Dy2 O22 139.9(3) . . ?
O18 Dy2 O19 70.9(3) . . ?
O16 Dy2 O23 86.9(3) . . ?
O16 Dy2 O18 120.5(3) . . ?
O16 Dy2 O17 72.5(3) . . ?
O16 Dy2 O22 69.7(3) . . ?
O16 Dy2 O19 138.5(3) . . ?
O17 Dy2 O23 120.6(3) . . ?
O17 Dy2 O22 139.7(3) . . ?
O17 Dy2 O19 74.1(3) . . ?
O20 Dy2 O23 80.0(3) . . ?
O20 Dy2 O18 90.0(3) . . ?
O20 Dy2 O16 140.8(3) . . ?
O20 Dy2 O17 145.0(3) . . ?
O20 Dy2 O22 71.1(3) . . ?
O20 Dy2 O21 87.2(3) . . ?
O20 Dy2 O19 71.4(3) . . ?
O21 Dy2 O23 144.0(3) . . ?
O21 Dy2 O18 142.7(3) . . ?
O21 Dy2 O16 82.0(3) . . ?
O21 Dy2 O17 88.5(3) . . ?
O21 Dy2 O22 73.2(3) . . ?
O21 Dy2 O19 73.0(3) . . ?
O19 Dy2 O23 131.9(3) . . ?
O19 Dy2 O22 130.0(3) . . ?
N14 Cu2 N14 180.0 . 2_565 ?
N14 Cu2 O26 91.0(3) . . ?
N14 Cu2 O26 89.0(3) . 2_565 ?
N14 Cu2 O26 89.0(3) 2_565 . ?
N14 Cu2 O26 91.0(3) 2_565 2_565 ?
N14 Cu2 O25 88.5(3) 2_565 . ?
N14 Cu2 O25 91.5(3) 2_565 2_565 ?
N14 Cu2 O25 88.5(3) . 2_565 ?
N14 Cu2 O25 91.5(3) . . ?
O26 Cu2 O26 180.0 . 2_565 ?
O26 Cu2 O25 87.7(3) . . ?
O26 Cu2 O25 87.7(3) 2_565 2_565 ?
O26 Cu2 O25 92.3(3) . 2_565 ?
O26 Cu2 O25 92.3(3) 2_565 . ?
O25 Cu2 O25 180.0(4) . 2_565 ?
N7 Cu1 O13 104.4(4) . . ?
O12 Cu1 N7 165.9(4) . . ?
O12 Cu1 O13 89.5(3) . . ?
O14 Cu1 N7 90.0(4) . . ?
O14 Cu1 O12 87.9(4) . . ?
O14 Cu1 O13 87.4(3) . . ?
O11 Cu1 N7 89.4(4) . . ?
O11 Cu1 O12 91.5(4) . . ?
O11 Cu1 O14 175.4(4) . . ?
O11 Cu1 O13 97.2(4) . . ?
C36 N7 Cu1 127.2(8) . . ?
C36 N7 C37 104.5(9) . . ?
C37 N7 Cu1 127.8(7) . . ?
C84 N14 Cu2 133.9(7) . . ?
C83 N14 Cu2 121.8(8) . . ?
C83 N14 C84 104.3(9) . . ?
C88 O26 Cu2 123.5(8) . . ?
C41 O12 Cu1 125.3(8) . . ?
N10 O23 Dy2 138.0(7) . . ?
O10 N4 C35 125.7(9) . . ?
O10 N4 C33 121.1(9) . . ?
C35 N4 C33 112.8(9) . . ?
C46 O14 Cu1 124.0(7) . . ?
N13 N12 C57 123.2(9) . . ?
C83 N12 N13 108.3(8) . . ?
C83 N12 C57 128.6(9) . . ?
O2 N2 C7 125.9(9) . . ?
O2 N2 C5 121.5(8) . . ?
C7 N2 C5 112.6(9) . . ?
C64 O18 Dy2 133.1(7) . . ?
C86 O25 Cu2 120.0(8) . . ?
C17 O4 Dy1 133.4(7) . . ?
N2 O2 Dy1 139.1(7) . . ?
N3 O9 Dy1 140.3(7) . . ?
N9 O16 Dy2 140.7(7) . . ?
O9 N3 C35 126.9(9) . . ?
O9 N3 C30 121.3(9) . . ?
C35 N3 C30 111.4(9) . . ?
O24 N11 C82 125.4(10) . . ?
O24 N11 C80 121.3(9) . . ?
C82 N11 C80 112.6(10) . . ?
C36 N5 C10 129.7(9) . . ?
C36 N5 N6 111.7(9) . . ?
N6 N5 C10 118.3(8) . . ?
C22 O6 Dy1 138.5(12) . . ?
C15 O3 Dy1 133.4(7) . . ?
N7 C36 N5 108.8(10) . . ?
N7 C36 H36 125.6 . . ?
N5 C36 H36 125.6 . . ?
C39 O11 Cu1 128.5(8) . . ?
O16 N9 C54 125.4(9) . . ?
O16 N9 C52 119.4(8) . . ?
C54 N9 C52 114.8(9) . . ?
C44 O13 Cu1 118.0(8) . . ?
C62 O17 Dy2 134.1(8) . . ?
O23 N10 C82 128.2(10) . . ?
O23 N10 C77 119.3(9) . . ?
C82 N10 C77 112.2(10) . . ?
C20 O5 Dy1 126.9(9) . . ?
O15 N8 C54 122.3(10) . . ?
O15 N8 C49 123.9(9) . . ?
C54 N8 C49 113.3(9) . . ?
C57 C58 H58 121.1 . . ?
C57 C58 C59 117.8(10) . . ?
C59 C58 H58 121.1 . . ?
C74 O22 Dy2 131.0(9) . . ?
C56 C55 C54 119.9(10) . . ?
C60 C55 C56 119.9(10) . . ?
C60 C55 C54 120.0(10) . . ?
C13 C8 C9 120.0 . . ?
C13 C8 C7 117.8(6) . . ?
C9 C8 C7 122.0(6) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C35 118.1(6) . . ?
C11 C12 C35 121.6(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 N5 119.3(5) . . ?
C11 C10 C9 120.0 . . ?
C9 C10 N5 120.6(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C84 N13 N12 103.0(9) . . ?
C69 O20 Dy2 135.3(9) . . ?
C25 O7 Dy1 130.9(12) . . ?
C37 N6 N5 101.4(9) . . ?
C72 O21 Dy2 134.2(10) . . ?
N7 C37 H37 123.3 . . ?
N6 C37 N7 113.4(10) . . ?
N6 C37 H37 123.3 . . ?
C58 C57 N12 117.7(10) . . ?
C56 C57 N12 119.0(9) . . ?
C56 C57 C58 123.3(10) . . ?
C55 C56 H56 120.9 . . ?
C57 C56 C55 118.3(10) . . ?
C57 C56 H56 120.9 . . ?
C62 C63 H63 121.1 . . ?
C62 C63 C64 117.8(10) . . ?
C64 C63 H63 121.1 . . ?
N2 C7 C8 125.5(9) . . ?
N2 C7 N1 107.9(9) . . ?
N1 C7 C8 126.6(9) . . ?
N14 C84 H84 123.0 . . ?
N13 C84 N14 114.0(10) . . ?
N13 C84 H84 123.0 . . ?
C58 C59 C82 120.0(11) . . ?
C60 C59 C58 120.0(10) . . ?
C60 C59 C82 119.9(10) . . ?
O4 C17 C18 117.6(9) . . ?
O4 C17 C16 129.0(10) . . ?
C16 C17 C18 113.4(9) . . ?
O13 C44 C45 129.7(10) . . ?
O13 C44 C43 116.9(10) . . ?
C45 C44 C43 113.3(10) . . ?
N9 C54 N8 107.6(10) . . ?
N9 C54 C55 125.9(10) . . ?
N8 C54 C55 126.6(10) . . ?
O1 N1 C7 124.2(9) . . ?
O1 N1 C2 121.8(9) . . ?
C7 N1 C2 113.3(9) . . ?
N4 C35 N3 109.7(10) . . ?
N4 C35 C12 124.7(9) . . ?
N3 C35 C12 125.5(9) . . ?
N14 C83 N12 110.4(10) . . ?
N14 C83 H83 124.8 . . ?
N12 C83 H83 124.8 . . ?
N3 C30 C33 101.1(8) . . ?
C29 C30 N3 107.4(9) . . ?
C29 C30 C33 114.0(10) . . ?
C29 C30 C31 108.9(11) . . ?
C31 C30 N3 109.1(10) . . ?
C31 C30 C33 115.7(10) . . ?
O25 C86 C87 130.8(10) . . ?
O25 C86 C85 115.6(10) . . ?
C87 C86 C85 113.6(10) . . ?
C86 C87 H87 119.9 . . ?
C86 C87 C88 120.1(10) . . ?
C88 C87 H87 119.9 . . ?
N11 C82 N10 109.7(10) . . ?
N11 C82 C59 126.9(10) . . ?
N10 C82 C59 123.4(10) . . ?
O26 C88 C87 129.6(10) . . ?
O26 C88 C89 115.5(10) . . ?
C87 C88 C89 114.9(10) . . ?
N4 C33 C30 99.5(8) . . ?
C32 C33 N4 107.9(10) . . ?
C32 C33 C30 115.6(10) . . ?
C32 C33 C34 114.5(13) . . ?
C34 C33 N4 107.3(10) . . ?
C34 C33 C30 110.7(11) . . ?
N10 C77 C80 100.0(8) . . ?
C78 C77 N10 109.6(10) . . ?
C78 C77 C80 116.7(10) . . ?
C78 C77 C76 110.0(12) . . ?
C76 C77 N10 105.2(10) . . ?
C76 C77 C80 114.3(11) . . ?
C27 O8 Dy1 134.4(13) . . ?
O17 C62 C63 128.9(10) . . ?
O17 C62 C61 116.0(11) . . ?
C63 C62 C61 115.0(11) . . ?
C67 O19 Dy2 128.7(8) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.0(9) . . ?
C46 C45 H45 120.5 . . ?
C55 C60 C59 120.3(10) . . ?
C55 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
O18 C64 C63 128.5(10) . . ?
O18 C64 C65 113.3(10) . . ?
C63 C64 C65 118.1(11) . . ?
N1 C2 C5 100.7(8) . . ?
N1 C2 C1 107.8(10) . . ?
N1 C2 C3 106.8(10) . . ?
C1 C2 C5 116.2(11) . . ?
C3 C2 C5 113.8(11) . . ?
C3 C2 C1 110.5(13) . . ?
O3 C15 C16 128.9(10) . . ?
O3 C15 C14 114.7(10) . . ?
C16 C15 C14 116.4(11) . . ?
F6 C18 C17 109.4(10) . . ?
F4 C18 C17 113.3(11) . . ?
F4 C18 F6 102.0(10) . . ?
F5 C18 C17 113.3(11) . . ?
F5 C18 F6 111.5(13) . . ?
F5 C18 F4 106.8(12) . . ?
N8 C49 C52 101.6(8) . . ?
N8 C49 C48 108.9(10) . . ?
N8 C49 C50 107.6(10) . . ?
C48 C49 C52 113.0(11) . . ?
C48 C49 C50 110.7(11) . . ?
C50 C49 C52 114.4(11) . . ?
F26 C43 C44 109.6(11) . . ?
F27 C43 C44 116.9(11) . . ?
F27 C43 F26 103.4(12) . . ?
F27 C43 F25 111.3(13) . . ?
F25 C43 C44 111.2(11) . . ?
F25 C43 F26 103.1(12) . . ?
N11 C80 C77 100.3(8) . . ?
C81 C80 N11 104.7(10) . . ?
C81 C80 C77 114.1(11) . . ?
C79 C80 N11 108.3(11) . . ?
C79 C80 C77 115.2(11) . . ?
C79 C80 C81 112.7(13) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 C17 117.9(9) . . ?
C15 C16 H16 121.1 . . ?
O14 C46 C45 130.4(10) . . ?
O14 C46 C47 114.8(10) . . ?
C45 C46 C47 114.6(11) . . ?
N9 C52 C49 99.3(8) . . ?
C51 C52 N9 107.5(10) . . ?
C51 C52 C49 116.2(11) . . ?
C51 C52 C53 110.5(14) . . ?
C53 C52 N9 107.3(10) . . ?
C53 C52 C49 114.9(11) . . ?
O12 C41 C40 128.7(11) . . ?
O12 C41 C42 114.7(11) . . ?
C40 C41 C42 116.4(12) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C5 C2 102.4(8) . . ?
N2 C5 C6 108.2(10) . . ?
N2 C5 C4 105.4(10) . . ?
C6 C5 C2 116.5(10) . . ?
C6 C5 C4 108.5(12) . . ?
C4 C5 C2 114.8(11) . . ?
F36 C65 C64 110.0(11) . . ?
F34 C65 F36 107.1(13) . . ?
F34 C65 C64 112.1(13) . . ?
F35 C65 F36 109.0(13) . . ?
F35 C65 F34 108.1(13) . . ?
F35 C65 C64 110.4(13) . . ?
F30 C47 F28 101.3(15) . . ?
F30 C47 C46 113.8(12) . . ?
F30 C47 F29 108.0(16) . . ?
F28 C47 C46 107.9(14) . . ?
F29 C47 F28 108.9(14) . . ?
F29 C47 C46 115.8(13) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F51 C85 C86 117.9(12) . . ?
F51 C85 F49 102.5(12) . . ?
F51 C85 F50 110.4(12) . . ?
F49 C85 C86 108.2(10) . . ?
F50 C85 C86 112.3(11) . . ?
F50 C85 F49 104.1(13) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F47 C75 C74 112(2) . . ?
F46 C75 F47 103(2) . . ?
F46 C75 C74 113.9(17) . . ?
F46 C75 F48 114(2) . . ?
F48 C75 F47 104.1(19) . . ?
F48 C75 C74 109.6(15) . . ?
O19 C67 C66 113.5(14) . . ?
O19 C67 C68 129.2(16) . . ?
C68 C67 C66 114.2(16) . . ?
F8 C19 C20 108.2(15) . . ?
F7 C19 F8 111.8(13) . . ?
F7 C19 C20 107.5(15) . . ?
F9 C19 F8 109.7(16) . . ?
F9 C19 F7 102.3(17) . . ?
F9 C19 C20 117.3(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F2 C14 F3 105.4(13) . . ?
F2 C14 C15 109.1(11) . . ?
F3 C14 C15 113.8(13) . . ?
F1 C14 F2 106.3(15) . . ?
F1 C14 F3 110.8(14) . . ?
F1 C14 C15 111.0(13) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F21 C38 C39 113.6(14) . . ?
F19 C38 F21 107.2(17) . . ?
F19 C38 C39 108.1(15) . . ?
F20 C38 F21 109.8(17) . . ?
F20 C38 F19 107.8(17) . . ?
F20 C38 C39 110.1(16) . . ?
C41 C40 H40 120.4 . . ?
C41 C40 C39 119.1(10) . . ?
C39 C40 H40 120.4 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O11 C39 C38 118.8(12) . . ?
O11 C39 C40 125.7(11) . . ?
C40 C39 C38 115.5(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F52 C89 F54 105.4(11) . . ?
F52 C89 C88 118.0(11) . . ?
F54 C89 C88 110.2(10) . . ?
F53 C89 F52 107.1(12) . . ?
F53 C89 F54 105.4(12) . . ?
F53 C89 C88 109.9(12) . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
F13 C24 C25 115.6(18) . . ?
F14 C24 F13 111(3) . . ?
F14 C24 F15 100(2) . . ?
F14 C24 C25 128(3) . . ?
F15 C24 F13 97(2) . . ?
F15 C24 C25 95(3) . . ?
O22 C74 C75 119.1(14) . . ?
O22 C74 C73 122.9(15) . . ?
C73 C74 C75 109.5(16) . . ?
F32 C61 C62 113.1(14) . . ?
F32 C61 F31 107.1(15) . . ?
F32 C61 F33 108.6(16) . . ?
F31 C61 C62 107.0(13) . . ?
F33 C61 C62 114.4(12) . . ?
F33 C61 F31 106.2(16) . . ?
O5 C20 C19 114.7(14) . . ?
O5 C20 C21 123.3(16) . . ?
C21 C20 C19 116.9(17) . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F22 C42 C41 115.4(14) . . ?
F22 C42 F24 110.5(16) . . ?
F23 C42 F22 104.3(17) . . ?
F23 C42 C41 109.5(15) . . ?
F23 C42 F24 105.7(19) . . ?
F24 C42 C41 110.8(15) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F40 C70 F41 108.2(15) . . ?
F40 C70 C69 111.8(13) . . ?
F41 C70 C69 104.3(14) . . ?
F42 C70 F40 110.1(14) . . ?
F42 C70 F41 96.3(15) . . ?
F42 C70 C69 123.9(16) . . ?
F37 C66 C67 116.9(18) . . ?
F37 C66 F38 103.5(19) . . ?
F38 C66 C67 108.9(19) . . ?
F39 C66 C67 110(2) . . ?
F39 C66 F37 116(3) . . ?
F39 C66 F38 99(2) . . ?
F10 C23 C22 105.7(18) . . ?
F12 C23 F10 117(2) . . ?
F12 C23 F11 103(3) . . ?
F12 C23 C22 104(2) . . ?
F11 C23 F10 107(2) . . ?
F11 C23 C22 121(2) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 C74 120.9(14) . . ?
C72 C73 H73 119.6 . . ?
O21 C72 C73 125.6(14) . . ?
O21 C72 C71 111.9(14) . . ?
C73 C72 C71 122.5(16) . . ?
F45 C71 C72 109.1(17) . . ?
F43 C71 F45 111.4(19) . . ?
F43 C71 C72 118(2) . . ?
F43 C71 F44 103(2) . . ?
F44 C71 F45 110.9(17) . . ?
F44 C71 C72 103.6(18) . . ?
O20 C69 C70 119.9(14) . . ?
O20 C69 C68 127.0(14) . . ?
C68 C69 C70 112.1(15) . . ?
F18 C28 F16 121(2) . . ?
F18 C28 C27 122(2) . . ?
F18 C28 F17 96(3) . . ?
F16 C28 C27 114(2) . . ?
F16 C28 F17 91(3) . . ?
F17 C28 C27 98(2) . . ?
O8 C27 C28 117(2) . . ?
O8 C27 C26 114.1(19) . . ?
C26 C27 C28 101.5(19) . . ?
C20 C21 H21 117.4 . . ?
C20 C21 C22 125.2(17) . . ?
C22 C21 H21 117.4 . . ?
C27 C26 H26 118.6 . . ?
C25 C26 C27 123(2) . . ?
C25 C26 H26 118.6 . . ?
C67 C68 H68 122.3 . . ?
C69 C68 C67 115.3(15) . . ?
C69 C68 H68 122.3 . . ?
O6 C22 C23 127.1(19) . . ?
O6 C22 C21 121.0(17) . . ?
C21 C22 C23 109.6(16) . . ?
O7 C25 C24 106.8(16) . . ?
O7 C25 C26 123.6(18) . . ?
C26 C25 C24 129(2) . . ?

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 O4 C17 C18 166.7(8) . . . . ?
Dy1 O4 C17 C16 -13.0(19) . . . . ?
Dy1 O9 N3 C35 -61.6(16) . . . . ?
Dy1 O9 N3 C30 110.4(10) . . . . ?
Dy1 O6 C22 C23 167.1(15) . . . . ?
Dy1 O6 C22 C21 -32(4) . . . . ?
Dy1 O3 C15 C16 16.6(18) . . . . ?
Dy1 O3 C15 C14 -161.1(9) . . . . ?
Dy1 O5 C20 C19 -176.8(10) . . . . ?
Dy1 O5 C20 C21 29(3) . . . . ?
Dy1 O7 C25 C24 159.4(12) . . . . ?
Dy1 O7 C25 C26 -24(4) . . . . ?
Dy1 O8 C27 C28 177.6(15) . . . . ?
Dy1 O8 C27 C26 60(3) . . . . ?
Dy2 O23 N10 C82 -57.1(17) . . . . ?
Dy2 O23 N10 C77 115.7(10) . . . . ?
Dy2 O18 C64 C63 -19.5(19) . . . . ?
Dy2 O18 C64 C65 163.1(10) . . . . ?
Dy2 O16 N9 C54 62.0(16) . . . . ?
Dy2 O16 N9 C52 -110.9(11) . . . . ?
Dy2 O17 C62 C63 14(2) . . . . ?
Dy2 O17 C62 C61 -163.7(10) . . . . ?
Dy2 O22 C74 C75 -172.2(13) . . . . ?
Dy2 O22 C74 C73 43(3) . . . . ?
Dy2 O20 C69 C70 161.9(12) . . . . ?
Dy2 O20 C69 C68 -31(3) . . . . ?
Dy2 O21 C72 C73 -19(4) . . . . ?
Dy2 O21 C72 C71 163.7(11) . . . . ?
Dy2 O19 C67 C66 -167.1(12) . . . . ?
Dy2 O19 C67 C68 35(3) . . . . ?
Cu2 N14 C84 N13 179.9(8) . . . . ?
Cu2 N14 C83 N12 178.3(7) . . . . ?
Cu2 O26 C88 C87 21.4(17) . . . . ?
Cu2 O26 C88 C89 -158.2(8) . . . . ?
Cu2 O25 C86 C87 -20.4(18) . . . . ?
Cu2 O25 C86 C85 157.8(8) . . . . ?
Cu1 N7 C36 N5 -174.4(7) . . . . ?
Cu1 N7 C37 N6 172.8(7) . . . . ?
Cu1 O12 C41 C40 10(2) . . . . ?
Cu1 O12 C41 C42 -174.5(11) . . . . ?
Cu1 O14 C46 C45 -26(2) . . . . ?
Cu1 O14 C46 C47 157.5(11) . . . . ?
Cu1 O11 C39 C38 172.4(13) . . . . ?
Cu1 O11 C39 C40 -6(2) . . . . ?
Cu1 O13 C44 C45 22.4(19) . . . . ?
Cu1 O13 C44 C43 -159.8(9) . . . . ?
F47 C75 C74 O22 -87(3) . . . . ?
F47 C75 C74 C73 62(3) . . . . ?
O26 C88 C89 F52 -174.0(11) . . . . ?
O26 C88 C89 F54 -52.9(16) . . . . ?
O26 C88 C89 F53 62.9(15) . . . . ?
O12 C41 C40 C39 -3(3) . . . . ?
O12 C41 C42 F22 179.0(16) . . . . ?
O12 C41 C42 F23 62(2) . . . . ?
O12 C41 C42 F24 -54(2) . . . . ?
O23 N10 C82 N11 -179.6(11) . . . . ?
O23 N10 C82 C59 -0.7(19) . . . . ?
O23 N10 C77 C80 167.4(9) . . . . ?
O23 N10 C77 C78 44.3(14) . . . . ?
O23 N10 C77 C76 -73.9(13) . . . . ?
O14 C46 C47 F30 52(2) . . . . ?
O14 C46 C47 F28 -59.6(17) . . . . ?
O14 C46 C47 F29 178.0(16) . . . . ?
N12 N13 C84 N14 3.4(14) . . . . ?
N12 C57 C56 C55 176.5(10) . . . . ?
N2 C7 N1 O1 179.5(10) . . . . ?
N2 C7 N1 C2 -10.5(13) . . . . ?
O1 N1 C2 C5 -172.4(10) . . . . ?
O1 N1 C2 C1 -50.3(15) . . . . ?
O1 N1 C2 C3 68.5(14) . . . . ?
O18 C64 C65 F36 59.6(17) . . . . ?
O18 C64 C65 F34 178.7(13) . . . . ?
O18 C64 C65 F35 -60.8(16) . . . . ?
O25 C86 C87 C88 2(2) . . . . ?
O25 C86 C85 F51 -178.9(13) . . . . ?
O25 C86 C85 F49 -63.3(16) . . . . ?
O25 C86 C85 F50 51.1(17) . . . . ?
O4 C17 C18 F6 34.1(15) . . . . ?
O4 C17 C18 F4 147.1(12) . . . . ?
O4 C17 C18 F5 -91.0(15) . . . . ?
O4 C17 C16 C15 -3.8(19) . . . . ?
O2 N2 C7 C8 -1.1(17) . . . . ?
O2 N2 C7 N1 179.6(10) . . . . ?
O2 N2 C5 C2 -169.2(9) . . . . ?
O2 N2 C5 C6 -45.5(14) . . . . ?
O2 N2 C5 C4 70.4(13) . . . . ?
O9 N3 C35 N4 -176.7(10) . . . . ?
O9 N3 C35 C12 0.8(18) . . . . ?
O9 N3 C30 C33 165.9(9) . . . . ?
O9 N3 C30 C29 -74.4(13) . . . . ?
O9 N3 C30 C31 43.5(14) . . . . ?
O16 N9 C54 N8 177.4(10) . . . . ?
O16 N9 C54 C55 -4.0(19) . . . . ?
O16 N9 C52 C49 -169.3(9) . . . . ?
O16 N9 C52 C51 69.4(14) . . . . ?
O16 N9 C52 C53 -49.5(15) . . . . ?
N3 C30 C33 N4 21.6(9) . . . . ?
N3 C30 C33 C32 136.7(11) . . . . ?
N3 C30 C33 C34 -91.0(11) . . . . ?
N5 C10 C9 C8 176.1(7) . . . . ?
N5 N6 C37 N7 1.5(12) . . . . ?
O3 C15 C16 C17 2.0(19) . . . . ?
O3 C15 C14 F2 -62.0(17) . . . . ?
O3 C15 C14 F3 -179.4(12) . . . . ?
O3 C15 C14 F1 54.8(18) . . . . ?
C36 N7 C37 N6 -0.2(13) . . . . ?
C36 N5 C10 C11 -44.0(12) . . . . ?
C36 N5 C10 C9 139.8(9) . . . . ?
C36 N5 N6 C37 -2.3(11) . . . . ?
O13 C44 C45 C46 -3(2) . . . . ?
O13 C44 C43 F26 72.1(17) . . . . ?
O13 C44 C43 F27 -170.7(14) . . . . ?
O13 C44 C43 F25 -41.3(18) . . . . ?
O17 C62 C61 F32 63(2) . . . . ?
O17 C62 C61 F31 -54.5(17) . . . . ?
O17 C62 C61 F33 -171.7(17) . . . . ?
O24 N11 C82 N10 179.2(11) . . . . ?
O24 N11 C82 C59 0(2) . . . . ?
O24 N11 C80 C77 169.5(10) . . . . ?
O24 N11 C80 C81 -72.1(14) . . . . ?
O24 N11 C80 C79 48.4(16) . . . . ?
N10 C77 C80 N11 21.1(10) . . . . ?
N10 C77 C80 C81 -90.3(11) . . . . ?
N10 C77 C80 C79 137.2(11) . . . . ?
O5 C20 C21 C22 -9(4) . . . . ?
N8 C49 C52 N9 -16.8(10) . . . . ?
N8 C49 C52 C51 98.0(12) . . . . ?
N8 C49 C52 C53 -130.9(12) . . . . ?
C58 C57 C56 C55 -2.3(17) . . . . ?
C58 C59 C82 N11 -30.7(18) . . . . ?
C58 C59 C82 N10 150.6(11) . . . . ?
C58 C59 C60 C55 -4.3(16) . . . . ?
O22 C74 C73 C72 -23(4) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C8 C13 C12 C35 174.2(7) . . . . ?
C8 C7 N1 O1 0.2(18) . . . . ?
C8 C7 N1 C2 170.3(9) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C13 C8 C7 N2 23.4(13) . . . . ?
C13 C8 C7 N1 -157.4(9) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C12 C35 N4 154.3(9) . . . . ?
C13 C12 C35 N3 -22.9(13) . . . . ?
C12 C11 C10 N5 -176.1(7) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C12 C35 N4 -31.6(14) . . . . ?
C11 C12 C35 N3 151.2(9) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 N5 C36 N7 176.4(9) . . . . ?
C10 N5 N6 C37 -177.1(8) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C8 C7 N2 -152.3(9) . . . . ?
C9 C8 C7 N1 26.9(13) . . . . ?
N13 N12 C57 C58 -29.5(15) . . . . ?
N13 N12 C57 C56 151.6(11) . . . . ?
N13 N12 C83 N14 1.7(12) . . . . ?
O10 N4 C35 N3 178.7(10) . . . . ?
O10 N4 C35 C12 1.2(18) . . . . ?
O10 N4 C33 C30 168.8(10) . . . . ?
O10 N4 C33 C32 47.9(14) . . . . ?
O10 N4 C33 C34 -75.9(15) . . . . ?
O20 C69 C68 C67 7(3) . . . . ?
N6 N5 C36 N7 2.3(12) . . . . ?
N6 N5 C10 C11 129.7(7) . . . . ?
N6 N5 C10 C9 -46.5(10) . . . . ?
O21 C72 C71 F45 69(3) . . . . ?
O21 C72 C71 F43 -60(3) . . . . ?
O21 C72 C71 F44 -173(2) . . . . ?
C37 N7 C36 N5 -1.3(12) . . . . ?
C57 N12 N13 C84 178.3(10) . . . . ?
C57 N12 C83 N14 -179.7(10) . . . . ?
C57 C58 C59 C82 -178.5(10) . . . . ?
C57 C58 C59 C60 -0.4(15) . . . . ?
O15 N8 C54 N9 -176.0(11) . . . . ?
O15 N8 C54 C55 5.4(19) . . . . ?
O15 N8 C49 C52 -174.1(11) . . . . ?
O15 N8 C49 C48 -54.6(16) . . . . ?
O15 N8 C49 C50 65.4(15) . . . . ?
C56 C55 C54 N9 -146.8(12) . . . . ?
C56 C55 C54 N8 31.5(17) . . . . ?
C56 C55 C60 C59 5.8(16) . . . . ?
C63 C62 C61 F32 -114.8(17) . . . . ?
C63 C62 C61 F31 127.5(13) . . . . ?
C63 C62 C61 F33 10(2) . . . . ?
C63 C64 C65 F36 -118.1(14) . . . . ?
C63 C64 C65 F34 1(2) . . . . ?
C63 C64 C65 F35 121.5(14) . . . . ?
C7 N2 O2 Dy1 64.7(15) . . . . ?
C7 N2 C5 C2 12.3(12) . . . . ?
C7 N2 C5 C6 135.9(11) . . . . ?
C7 N2 C5 C4 -108.1(12) . . . . ?
C7 C8 C13 C12 -175.8(7) . . . . ?
C7 C8 C9 C10 175.6(8) . . . . ?
C7 N1 C2 C5 17.3(12) . . . . ?
C7 N1 C2 C1 139.4(12) . . . . ?
C7 N1 C2 C3 -101.8(13) . . . . ?
C84 N14 C83 N12 0.3(12) . . . . ?
C59 C58 C57 N12 -175.1(9) . . . . ?
C59 C58 C57 C56 3.8(17) . . . . ?
C44 C45 C46 O14 2(2) . . . . ?
C44 C45 C46 C47 178.3(14) . . . . ?
C54 N9 C52 C49 17.1(12) . . . . ?
C54 N9 C52 C51 -104.2(14) . . . . ?
C54 N9 C52 C53 136.9(13) . . . . ?
C54 N8 C49 C52 13.9(12) . . . . ?
C54 N8 C49 C48 133.4(12) . . . . ?
C54 N8 C49 C50 -106.6(12) . . . . ?
C54 C55 C56 C57 173.7(10) . . . . ?
C54 C55 C60 C59 -170.4(10) . . . . ?
N1 C2 C5 N2 -16.3(10) . . . . ?
N1 C2 C5 C6 -134.2(11) . . . . ?
N1 C2 C5 C4 97.3(11) . . . . ?
C35 N4 C33 C30 -18.1(12) . . . . ?
C35 N4 C33 C32 -139.0(11) . . . . ?
C35 N4 C33 C34 97.2(14) . . . . ?
C35 N3 C30 C33 -21.0(11) . . . . ?
C35 N3 C30 C29 98.8(12) . . . . ?
C35 N3 C30 C31 -143.4(11) . . . . ?
C35 C12 C11 C10 -174.0(8) . . . . ?
C83 N14 C84 N13 -2.4(14) . . . . ?
C83 N12 N13 C84 -3.0(12) . . . . ?
C83 N12 C57 C58 152.1(11) . . . . ?
C83 N12 C57 C56 -26.8(17) . . . . ?
C30 N3 C35 N4 10.6(13) . . . . ?
C30 N3 C35 C12 -171.9(9) . . . . ?
C86 C87 C88 O26 -2(2) . . . . ?
C86 C87 C88 C89 178.1(12) . . . . ?
C87 C86 C85 F51 -0.4(19) . . . . ?
C87 C86 C85 F49 115.2(13) . . . . ?
C87 C86 C85 F50 -130.4(14) . . . . ?
C87 C88 C89 F52 6.3(18) . . . . ?
C87 C88 C89 F54 127.4(12) . . . . ?
C87 C88 C89 F53 -116.8(13) . . . . ?
C82 N11 C80 C77 -20.0(12) . . . . ?
C82 N11 C80 C81 98.5(13) . . . . ?
C82 N11 C80 C79 -141.0(12) . . . . ?
C82 N10 C77 C80 -18.7(11) . . . . ?
C82 N10 C77 C78 -141.8(11) . . . . ?
C82 N10 C77 C76 100.0(12) . . . . ?
C82 C59 C60 C55 173.8(10) . . . . ?
C33 N4 C35 N3 6.0(13) . . . . ?
C33 N4 C35 C12 -171.6(9) . . . . ?
C77 N10 C82 N11 7.2(13) . . . . ?
C77 N10 C82 C59 -174.0(10) . . . . ?
O8 C27 C26 C25 -36(4) . . . . ?
C62 C63 C64 O18 1(2) . . . . ?
C62 C63 C64 C65 178.5(13) . . . . ?
O19 C67 C66 F37 36(3) . . . . ?
O19 C67 C66 F38 153(2) . . . . ?
O19 C67 C66 F39 -99(3) . . . . ?
O19 C67 C68 C69 -11(3) . . . . ?
C45 C44 C43 F26 -109.8(14) . . . . ?
C45 C44 C43 F27 7(2) . . . . ?
C45 C44 C43 F25 136.8(13) . . . . ?
C45 C46 C47 F30 -124.9(17) . . . . ?
C45 C46 C47 F28 123.6(14) . . . . ?
C45 C46 C47 F29 1(2) . . . . ?
F21 C38 C39 O11 157.3(17) . . . . ?
F21 C38 C39 C40 -24(3) . . . . ?
C60 C55 C56 C57 -2.5(16) . . . . ?
C60 C55 C54 N9 29.4(17) . . . . ?
C60 C55 C54 N8 -152.3(11) . . . . ?
C60 C59 C82 N11 151.1(12) . . . . ?
C60 C59 C82 N10 -27.6(17) . . . . ?
C64 C63 C62 O17 2(2) . . . . ?
C64 C63 C62 C61 179.4(13) . . . . ?
F19 C38 C39 O11 38(2) . . . . ?
F19 C38 C39 C40 -143.0(16) . . . . ?
C18 C17 C16 C15 176.6(10) . . . . ?
C49 N8 C54 N9 -3.8(14) . . . . ?
C49 N8 C54 C55 177.6(10) . . . . ?
C43 C44 C45 C46 179.7(12) . . . . ?
C80 N11 C82 N10 9.1(14) . . . . ?
C80 N11 C82 C59 -169.7(11) . . . . ?
F8 C19 C20 O5 177.0(18) . . . . ?
F8 C19 C20 C21 -27(3) . . . . ?
F10 C23 C22 O6 67(3) . . . . ?
F10 C23 C22 C21 -96(2) . . . . ?
C16 C17 C18 F6 -146.2(12) . . . . ?
C16 C17 C18 F4 -33.2(16) . . . . ?
C16 C17 C18 F5 88.8(15) . . . . ?
C16 C15 C14 F2 120.0(14) . . . . ?
C16 C15 C14 F3 2.6(19) . . . . ?
C16 C15 C14 F1 -123.2(15) . . . . ?
F7 C19 C20 O5 -62(2) . . . . ?
F7 C19 C20 C21 94(2) . . . . ?
C52 N9 C54 N8 -9.5(14) . . . . ?
C52 N9 C54 C55 169.2(11) . . . . ?
C41 C40 C39 O11 0(3) . . . . ?
C41 C40 C39 C38 -177.9(16) . . . . ?
C29 C30 C33 N4 -93.3(11) . . . . ?
C29 C30 C33 C32 21.8(15) . . . . ?
C29 C30 C33 C34 154.0(11) . . . . ?
C5 N2 O2 Dy1 -113.6(10) . . . . ?
C5 N2 C7 C8 177.3(9) . . . . ?
C5 N2 C7 N1 -1.9(12) . . . . ?
C78 C77 C80 N11 139.1(11) . . . . ?
C78 C77 C80 C81 27.7(15) . . . . ?
C78 C77 C80 C79 -104.9(13) . . . . ?
C48 C49 C52 N9 -133.3(11) . . . . ?
C48 C49 C52 C51 -18.5(16) . . . . ?
C48 C49 C52 C53 112.6(14) . . . . ?
C85 C86 C87 C88 -176.1(11) . . . . ?
C31 C30 C33 N4 139.3(11) . . . . ?
C31 C30 C33 C32 -105.6(13) . . . . ?
C31 C30 C33 C34 26.6(15) . . . . ?
F9 C19 C20 O5 52(3) . . . . ?
F9 C19 C20 C21 -152(2) . . . . ?
C75 C74 C73 C72 -171(2) . . . . ?
C19 C20 C21 C22 -162(2) . . . . ?
F46 C75 C74 O22 30(3) . . . . ?
F46 C75 C74 C73 178(2) . . . . ?
C14 C15 C16 C17 179.7(12) . . . . ?
C40 C41 C42 F22 -5(3) . . . . ?
C40 C41 C42 F23 -122.2(19) . . . . ?
C40 C41 C42 F24 121.6(18) . . . . ?
C1 C2 C5 N2 -132.4(11) . . . . ?
C1 C2 C5 C6 109.7(14) . . . . ?
C1 C2 C5 C4 -18.7(16) . . . . ?
C3 C2 C5 N2 97.5(11) . . . . ?
C3 C2 C5 C6 -20.4(15) . . . . ?
C3 C2 C5 C4 -148.8(12) . . . . ?
F13 C24 C25 O7 54(4) . . . . ?
F13 C24 C25 C26 -122(4) . . . . ?
F14 C24 C25 O7 -99(4) . . . . ?
F14 C24 C25 C26 86(5) . . . . ?
C74 C73 C72 O21 11(4) . . . . ?
C74 C73 C72 C71 -173(2) . . . . ?
C20 C21 C22 O6 7(4) . . . . ?
C20 C21 C22 C23 171(2) . . . . ?
F48 C75 C74 O22 158(2) . . . . ?
F48 C75 C74 C73 -53(3) . . . . ?
C76 C77 C80 N11 -90.7(11) . . . . ?
C76 C77 C80 C81 157.9(11) . . . . ?
C76 C77 C80 C79 25.3(15) . . . . ?
C42 C41 C40 C39 -178.4(16) . . . . ?
C50 C49 C52 N9 98.7(11) . . . . ?
C50 C49 C52 C51 -146.5(12) . . . . ?
C50 C49 C52 C53 -15.3(16) . . . . ?
F20 C38 C39 O11 -79(2) . . . . ?
F20 C38 C39 C40 100(2) . . . . ?
C70 C69 C68 C67 175.5(18) . . . . ?
C66 C67 C68 C69 -169(2) . . . . ?
F40 C70 C69 O20 48(3) . . . . ?
F40 C70 C69 C68 -121.4(18) . . . . ?
F41 C70 C69 O20 -69(2) . . . . ?
F41 C70 C69 C68 122.0(18) . . . . ?
F42 C70 C69 O20 -177(2) . . . . ?
F42 C70 C69 C68 14(3) . . . . ?
C73 C72 C71 F45 -108(3) . . . . ?
C73 C72 C71 F43 123(3) . . . . ?
C73 C72 C71 F44 10(3) . . . . ?
F15 C24 C25 O7 154(3) . . . . ?
F15 C24 C25 C26 -21(4) . . . . ?
F18 C28 C27 O8 -15(5) . . . . ?
F18 C28 C27 C26 109(4) . . . . ?
F16 C28 C27 O8 -178(3) . . . . ?
F16 C28 C27 C26 -53(3) . . . . ?
C28 C27 C26 C25 -162(3) . . . . ?
C27 C26 C25 O7 22(5) . . . . ?
C27 C26 C25 C24 -163(3) . . . . ?
F17 C28 C27 O8 87(4) . . . . ?
F17 C28 C27 C26 -148(3) . . . . ?
F12 C23 C22 O6 -170(3) . . . . ?
F12 C23 C22 C21 28(3) . . . . ?
F11 C23 C22 O6 -55(4) . . . . ?
F11 C23 C22 C21 142(3) . . . . ?
C68 C67 C66 F37 -162(2) . . . . ?
C68 C67 C66 F38 -45(3) . . . . ?
C68 C67 C66 F39 62(3) . . . . ?

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

data_Ho-Cu
_database_code_depnum_ccdc_archive 'CCDC 2142417'
loop_
_audit_author_name
_audit_author_address
'CY Jin'
;Nankai University
China
;
_audit_update_record             
;
2022-03-26 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_Ho-Cu               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         37 Note  
RESPONSE: The missing FCF reflections below theta(min) were caused by 
the high beamstop theta(min) limit set.
;
# end Validation Reply Form

_audit_creation_date             2022-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C47 H34 Cu F30 Ho N7 O14), C84 H66 Cu F48 Ho2 N14 O24'
_chemical_formula_sum            'C178 H134 Cu3 F108 Ho4 N28 O52'
_chemical_formula_weight         6399.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.6422(6)
_cell_length_b                   21.1036(9)
_cell_length_c                   21.4102(8)
_cell_angle_alpha                85.124(3)
_cell_angle_beta                 71.356(4)
_cell_angle_gamma                85.871(3)
_cell_volume                     6238.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11506
_cell_measurement_temperature    113
_cell_measurement_theta_max      29.2663
_cell_measurement_theta_min      2.9755
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.81442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic bluish violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             3141
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.1272
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52184
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.982
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14542
_reflns_number_total             21988
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2014)'
_refine_diff_density_max         2.921
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1673
_refine_ls_number_reflns         21988
_refine_ls_number_restraints     1613
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0958
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1177P)²+49.9122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2679
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21-C20
 1.5 with sigma of 0.01
 C26-C27
 1.46 with sigma of 0.01
 C68-C67
 1.46 with sigma of 0.01
 C22-C21
 1.47 with sigma of 0.01
3. Rigid bond restraints
 C23, F10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C22, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 O8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C73, C74
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C20, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C25, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C71, F44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C72, O21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C71, C72
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C72, C73
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C28, F17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C28, F18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C68, C69
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 O19, C67
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C71, F43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C19, F8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C19, F9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C19, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C67, O19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C27, O8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C11 \\sim C9 \\sim C57 \\sim C36 \\sim C13 \\sim C12 \\sim C10 \\sim C59 \\sim
C55 \\sim C37 \\sim C77 \\sim C58 \\sim C60 \\sim C63 \\sim C54 \\sim C84 \\sim
C56 \\sim C8 \\sim C49 \\sim C30 \\sim C7 \\sim C83 \\sim C44 \\sim C33 \\sim
C86 \\sim C52 \\sim C82 \\sim C2 \\sim C35 \\sim C17 \\sim C15 \\sim C18 \\sim
C45 \\sim C65 \\sim C5 \\sim C48 \\sim C16 \\sim C62 \\sim C87 \\sim C46 \\sim
C64 \\sim C6 \\sim C29 \\sim C80 \\sim C41 \\sim C31 \\sim C85 \\sim C14 \\sim
C53 \\sim C51 \\sim C78 \\sim C47 \\sim C43 \\sim C1 \\sim C81 \\sim C3 \\sim
C61 \\sim C39 \\sim C4 \\sim C32 \\sim C79 \\sim C42 \\sim C74 \\sim C50 \\sim
C40 \\sim C38 \\sim C34 \\sim C76 \\sim C67 \\sim C69 \\sim C72 \\sim C75 \\sim
C70 \\sim C71 \\sim C66 \\sim C73 \\sim C88 \\sim C89 \\sim C24 \\sim C19 \\sim
C28 \\sim C68 \\sim C25 \\sim C22 \\sim C21 \\sim C26 \\sim C23 \\sim C20:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
C27 \\sim O8 \\sim C28 \\sim C26: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C69) \\sim Ueq, Uanis(F46) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F47) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C22)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C11(H11), C9(H9), C13(H13), C60(H60), C56(H56), C58(H58), C37(H37),
 C63(H63), C84(H84), C83(H83), C45(H45), C16(H16), C87(H87), C40(H40), C73(H73),
  C68(H68), C21(H21), C26(H26)
5.b Fitted hexagon refined as free rotating group:
 C12(C11,C10,C9,C8,C13), C60(C55,C56,C57,C58,C59)
5.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C6(H6A,H6B,H6C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C53(H53A,H53B,H53C), C51(H51A,H51B,H51C), C78(H78A,H78B,H78C), C1(H1A,
 H1B,H1C), C81(H81A,H81B,H81C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C32(H32A,H32B,
 H32C), C79(H79A,H79B,H79C), C50(H50A,H50B,H50C), C34(H34A,H34B,H34C), C76(H76A,
 H76B,H76C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.16740(4) 0.13172(3) 0.66002(3) 0.03759(18) Uani 1 1 d . . . . .
Ho2 Ho 0.55135(4) 0.45079(3) 0.74619(3) 0.03672(18) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 0.000000 1.000000 0.0293(4) Uani 1 2 d S . P . .
Cu1 Cu 0.02648(9) 0.19135(7) 1.15350(7) 0.0368(4) Uani 1 1 d . . . . .
O2 O 0.3268(5) 0.1025(4) 0.6566(3) 0.0363(19) Uani 1 1 d . . . . .
N14 N 0.5407(6) 0.0620(4) 0.9225(4) 0.031(2) Uani 1 1 d . . . . .
O14 O -0.0699(5) 0.2060(4) 1.1084(4) 0.040(2) Uani 1 1 d . . . . .
N7 N 0.1244(6) 0.1698(5) 1.0695(4) 0.036(2) Uani 1 1 d . . . . .
N11 N 0.5424(7) 0.2437(5) 0.6223(5) 0.040(2) Uani 1 1 d . . . . .
O5 O 0.1814(6) 0.0492(5) 0.5949(5) 0.057(3) Uani 1 1 d . U . . .
N4 N 0.1784(7) 0.3426(4) 0.7822(5) 0.032(2) Uani 1 1 d . . . . .
O25 O 0.4660(6) 0.0797(4) 1.0627(4) 0.045(2) Uani 1 1 d . . . . .
O1 O 0.4402(6) 0.0222(4) 0.8264(4) 0.046(2) Uani 1 1 d . . . . .
O4 O 0.0704(5) 0.1768(4) 0.7580(4) 0.0337(18) Uani 1 1 d . . . . .
O3 O 0.1625(5) 0.0551(4) 0.7451(4) 0.043(2) Uani 1 1 d . . . . .
O9 O 0.2160(5) 0.2371(4) 0.6616(4) 0.0367(18) Uani 1 1 d . . . . .
N5 N 0.1998(6) 0.1623(4) 0.9659(4) 0.029(2) Uani 1 1 d . . . . .
N3 N 0.1944(6) 0.2834(4) 0.6999(4) 0.032(2) Uani 1 1 d . . . . .
O22 O 0.4370(6) 0.5186(4) 0.7113(5) 0.045(2) Uani 1 1 d . . . . .
N8 N 0.2940(7) 0.3400(5) 0.9571(5) 0.039(2) Uani 1 1 d . . . . .
O10 O 0.1814(6) 0.3582(4) 0.8377(5) 0.047(2) Uani 1 1 d . . . . .
N6 N 0.2664(6) 0.1439(4) 0.9973(4) 0.032(2) Uani 1 1 d . . . . .
O23 O 0.4992(6) 0.3978(4) 0.6715(4) 0.0392(19) Uani 1 1 d . . . . .
O18 O 0.6558(6) 0.3616(4) 0.7129(4) 0.041(2) Uani 1 1 d . . . . .
N2 N 0.3713(6) 0.0664(4) 0.6917(4) 0.032(2) Uani 1 1 d . . . . .
O17 O 0.5669(6) 0.3973(4) 0.8436(4) 0.043(2) Uani 1 1 d . . . . .
O7 O 0.2761(6) 0.1603(4) 0.5537(4) 0.043(2) Uani 1 1 d . . . . .
O12 O -0.0798(6) 0.1919(4) 1.2374(4) 0.046(2) Uani 1 1 d . . . . .
N9 N 0.3533(7) 0.4112(4) 0.8779(5) 0.038(2) Uani 1 1 d . . . . .
C36 C 0.1159(8) 0.1784(5) 1.0109(5) 0.033(2) Uani 1 1 d . U . . .
H36 H 0.058894 0.193765 1.001401 0.039 Uiso 1 1 calc R U . . .
O24 O 0.5441(7) 0.1834(4) 0.6324(4) 0.052(2) Uani 1 1 d . . . . .
C12 C 0.2344(5) 0.2292(3) 0.7960(3) 0.0308(15) Uani 1 1 d G U . . .
C11 C 0.2014(5) 0.2222(3) 0.8646(3) 0.0318(15) Uani 1 1 d G U . . .
H11 H 0.161786 0.255052 0.889209 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2265(5) 0.1673(3) 0.8973(2) 0.0286(16) Uani 1 1 d G U . . .
C9 C 0.2845(5) 0.1193(3) 0.8613(3) 0.0287(16) Uani 1 1 d G U . . .
H9 H 0.301619 0.081714 0.883583 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3175(4) 0.1262(3) 0.7927(3) 0.0305(16) Uani 1 1 d G U . . .
C13 C 0.2924(5) 0.1811(3) 0.7600(2) 0.0301(16) Uani 1 1 d G U . . .
H13 H 0.314971 0.185885 0.713162 0.036 Uiso 1 1 calc R U . . .
O19 O 0.7062(6) 0.4711(4) 0.7465(4) 0.041(2) Uani 1 1 d . U . . .
O8 O 0.0794(6) 0.1856(5) 0.6007(4) 0.054(2) Uani 1 1 d . U . . .
N10 N 0.5205(7) 0.3444(5) 0.6428(5) 0.036(2) Uani 1 1 d . . . . .
O11 O 0.1198(6) 0.1688(5) 1.1979(4) 0.055(3) Uani 1 1 d . . . . .
O21 O 0.5360(6) 0.5443(4) 0.7970(5) 0.050(2) Uani 1 1 d . U . . .
O13 O 0.0317(6) 0.2954(4) 1.1522(4) 0.048(2) Uani 1 1 d . . . . .
C60 C 0.4276(5) 0.3130(3) 0.7828(3) 0.0326(16) Uani 1 1 d G U . . .
H60 H 0.402802 0.350815 0.765402 0.039 Uiso 1 1 calc R U . . .
C55 C 0.4039(5) 0.3004(3) 0.8507(3) 0.0345(16) Uani 1 1 d G U . . .
C56 C 0.4402(5) 0.2450(3) 0.8761(2) 0.0324(16) Uani 1 1 d G U . . .
H56 H 0.424009 0.236428 0.922574 0.039 Uiso 1 1 calc R U . . .
C57 C 0.5003(5) 0.2022(3) 0.8336(3) 0.0323(16) Uani 1 1 d G U . . .
C58 C 0.5240(5) 0.2148(3) 0.7656(3) 0.0335(17) Uani 1 1 d G U . . .
H58 H 0.565059 0.185533 0.736574 0.040 Uiso 1 1 calc R U . . .
C59 C 0.4877(5) 0.2702(3) 0.7402(2) 0.0332(16) Uani 1 1 d G U . . .
O16 O 0.3969(5) 0.4388(4) 0.8204(4) 0.0392(19) Uani 1 1 d . . . . .
N12 N 0.5323(6) 0.1453(4) 0.8596(4) 0.029(2) Uani 1 1 d . . . . .
F51 F 0.5577(7) 0.2178(5) 1.0874(7) 0.109(4) Uani 1 1 d . . . . .
C37 C 0.2178(8) 0.1486(5) 1.0591(5) 0.033(2) Uani 1 1 d . U . . .
H37 H 0.244664 0.138210 1.093876 0.039 Uiso 1 1 calc R U . . .
C77 C 0.5621(9) 0.3463(6) 0.5689(6) 0.042(2) Uani 1 1 d . U . . .
O15 O 0.2747(7) 0.2858(4) 0.9850(4) 0.055(2) Uani 1 1 d . . . . .
F6 F -0.0150(8) 0.2560(4) 0.8495(5) 0.090(3) Uani 1 1 d . . . . .
N13 N 0.6172(7) 0.1132(5) 0.8259(5) 0.046(3) Uani 1 1 d . . . . .
C63 C 0.6991(9) 0.3208(6) 0.8073(6) 0.044(2) Uani 1 1 d . U . . .
H63 H 0.743075 0.292654 0.821661 0.053 Uiso 1 1 calc R U . . .
C54 C 0.3506(8) 0.3493(6) 0.8941(6) 0.0372(18) Uani 1 1 d . U . . .
C84 C 0.6169(8) 0.0637(6) 0.8657(6) 0.040(2) Uani 1 1 d . U . . .
H84 H 0.666294 0.030817 0.856126 0.048 Uiso 1 1 calc R U . . .
O20 O 0.6305(6) 0.5060(4) 0.6488(4) 0.049(2) Uani 1 1 d . . . . .
N1 N 0.4268(6) 0.0292(4) 0.7714(5) 0.033(2) Uani 1 1 d . . . . .
F36 F 0.7410(5) 0.2475(4) 0.6640(5) 0.067(2) Uani 1 1 d . . . . .
F2 F 0.1992(7) -0.0336(5) 0.8386(5) 0.093(3) Uani 1 1 d . . . . .
F31 F 0.5347(8) 0.3345(5) 0.9620(4) 0.094(3) Uani 1 1 d . . . . .
F21 F 0.1744(7) 0.1313(7) 1.3432(5) 0.108(4) Uani 1 1 d . . . . .
C49 C 0.2469(9) 0.3990(6) 0.9878(6) 0.045(2) Uani 1 1 d . U . . .
C30 C 0.1488(8) 0.3445(6) 0.6805(6) 0.040(2) Uani 1 1 d . U . . .
F3 F 0.0511(7) -0.0294(5) 0.8954(5) 0.090(3) Uani 1 1 d . . . . .
F30 F -0.1997(7) 0.2268(6) 1.0403(6) 0.099(4) Uani 1 1 d . . . . .
F27 F -0.1214(9) 0.4322(5) 1.1750(7) 0.118(5) Uani 1 1 d . . . . .
C7 C 0.3698(8) 0.0747(6) 0.7521(6) 0.0338(17) Uani 1 1 d . U . . .
C83 C 0.4899(8) 0.1124(5) 0.9158(6) 0.0314(19) Uani 1 1 d . U . . .
H83 H 0.430020 0.124668 0.946907 0.038 Uiso 1 1 calc R U . . .
C44 C -0.0444(9) 0.3289(7) 1.1549(7) 0.049(2) Uani 1 1 d . U . . .
F34 F 0.8364(7) 0.2491(5) 0.7203(5) 0.090(3) Uani 1 1 d . . . . .
C33 C 0.1608(9) 0.3889(6) 0.7306(6) 0.041(2) Uani 1 1 d . U . . .
C86 C 0.5315(9) 0.1142(6) 1.0616(6) 0.042(2) Uani 1 1 d . U . . .
F26 F -0.0596(7) 0.3919(5) 1.2440(5) 0.089(3) Uani 1 1 d . . . . .
F4 F -0.0531(8) 0.1829(5) 0.9221(4) 0.091(3) Uani 1 1 d . . . . .
O6 O 0.0161(6) 0.0867(5) 0.6923(5) 0.058(3) Uani 1 1 d . U . . .
C52 C 0.3053(9) 0.4510(6) 0.9358(6) 0.046(2) Uani 1 1 d . U . . .
C82 C 0.5164(8) 0.2857(6) 0.6706(6) 0.0382(18) Uani 1 1 d . U . . .
C2 C 0.4838(8) -0.0101(6) 0.7142(6) 0.041(2) Uani 1 1 d . U . . .
C35 C 0.2038(8) 0.2836(5) 0.7596(6) 0.0339(17) Uani 1 1 d . U . . .
F50 F 0.4509(9) 0.2108(5) 1.0447(6) 0.106(4) Uani 1 1 d . . . . .
C17 C 0.0284(8) 0.1532(6) 0.8135(6) 0.0341(18) Uani 1 1 d . U . . .
C15 C 0.1031(8) 0.0462(6) 0.8025(6) 0.040(2) Uani 1 1 d . U . . .
C18 C -0.0443(8) 0.1978(6) 0.8608(6) 0.042(2) Uani 1 1 d . U . . .
C45 C -0.1232(9) 0.3118(7) 1.1401(7) 0.049(2) Uani 1 1 d . U . . .
H45 H -0.176552 0.341578 1.145436 0.059 Uiso 1 1 calc R U . . .
C65 C 0.7830(10) 0.2854(7) 0.6922(7) 0.050(3) Uani 1 1 d . U . . .
C5 C 0.4301(8) 0.0076(6) 0.6640(6) 0.040(2) Uani 1 1 d . U . . .
F19 F 0.2553(7) 0.1135(6) 1.2446(5) 0.098(4) Uani 1 1 d . . . . .
F35 F 0.8397(6) 0.3231(5) 0.6455(5) 0.090(3) Uani 1 1 d . . . . .
C48 C 0.2566(11) 0.3995(7) 1.0550(7) 0.058(3) Uani 1 1 d . U . . .
H48A H 0.226115 0.362416 1.082354 0.087 Uiso 1 1 calc R U . . .
H48B H 0.224863 0.438553 1.075392 0.087 Uiso 1 1 calc R U . . .
H48C H 0.325088 0.398008 1.051490 0.087 Uiso 1 1 calc R U . . .
F32 F 0.6446(11) 0.3955(6) 0.9471(6) 0.117(4) Uani 1 1 d . . . . .
C16 C 0.0365(8) 0.0897(6) 0.8391(6) 0.043(2) Uani 1 1 d . U . . .
H16 H -0.004362 0.076752 0.881929 0.052 Uiso 1 1 calc R U . . .
F5 F -0.1277(7) 0.1972(7) 0.8562(7) 0.119(5) Uani 1 1 d . . . . .
C62 C 0.6296(9) 0.3554(6) 0.8523(6) 0.041(2) Uani 1 1 d . U . . .
C87 C 0.6297(8) 0.1018(6) 1.0417(6) 0.043(2) Uani 1 1 d . U . . .
H87 H 0.669393 0.133888 1.045783 0.052 Uiso 1 1 calc R U . . .
F33 F 0.6808(11) 0.2987(7) 0.9364(6) 0.152(7) Uani 1 1 d . . . . .
F25 F 0.0334(7) 0.4224(5) 1.1525(5) 0.094(4) Uani 1 1 d . . . . .
F22 F -0.1522(7) 0.1942(7) 1.4069(5) 0.105(4) Uani 1 1 d . . . . .
C46 C -0.1286(9) 0.2542(7) 1.1180(7) 0.049(2) Uani 1 1 d . U . . .
C64 C 0.7055(8) 0.3265(6) 0.7414(6) 0.041(2) Uani 1 1 d . U . . .
C6 C 0.4935(10) 0.0263(7) 0.5941(7) 0.059(3) Uani 1 1 d . U . . .
H6A H 0.452578 0.040705 0.566756 0.088 Uiso 1 1 calc R U . . .
H6B H 0.534459 -0.010585 0.575247 0.088 Uiso 1 1 calc R U . . .
H6C H 0.534108 0.060804 0.595281 0.088 Uiso 1 1 calc R U . . .
F29 F -0.2837(7) 0.2886(6) 1.1089(7) 0.123(5) Uani 1 1 d . . . . .
C29 C 0.0409(8) 0.3295(6) 0.6927(7) 0.045(3) Uani 1 1 d . U . . .
H29A H 0.038274 0.294853 0.665741 0.068 Uiso 1 1 calc R U . . .
H29B H 0.006236 0.367585 0.680596 0.068 Uiso 1 1 calc R U . . .
H29C H 0.010626 0.316707 0.739538 0.068 Uiso 1 1 calc R U . . .
F28 F -0.2636(8) 0.1891(7) 1.1380(7) 0.122(5) Uani 1 1 d . . . . .
C80 C 0.5498(9) 0.2762(7) 0.5555(6) 0.047(2) Uani 1 1 d . U . . .
C41 C -0.0678(10) 0.1886(8) 1.2922(7) 0.058(3) Uani 1 1 d . U . . .
C31 C 0.1920(10) 0.3607(7) 0.6106(7) 0.056(3) Uani 1 1 d . U . . .
H31A H 0.261916 0.352073 0.598184 0.084 Uiso 1 1 calc R U . . .
H31B H 0.178241 0.405947 0.601012 0.084 Uiso 1 1 calc R U . . .
H31C H 0.164931 0.334993 0.585382 0.084 Uiso 1 1 calc R U . . .
C85 C 0.4925(10) 0.1786(6) 1.0871(7) 0.050(3) Uani 1 1 d . U . . .
C14 C 0.1124(10) -0.0206(7) 0.8335(7) 0.056(3) Uani 1 1 d . U . . .
F23 F -0.2039(11) 0.2512(9) 1.3390(7) 0.180(9) Uani 1 1 d . . . . .
C53 C 0.2422(11) 0.5036(7) 0.9147(8) 0.070(4) Uani 1 1 d . U . . .
H53A H 0.281467 0.528210 0.875717 0.105 Uiso 1 1 calc R U . . .
H53B H 0.214237 0.531816 0.950868 0.105 Uiso 1 1 calc R U . . .
H53C H 0.190246 0.484655 0.904103 0.105 Uiso 1 1 calc R U . . .
F1 F 0.0955(11) -0.0624(5) 0.7977(6) 0.123(5) Uani 1 1 d . . . . .
C51 C 0.3817(11) 0.4778(7) 0.9551(8) 0.067(4) Uani 1 1 d . U . . .
H51A H 0.432296 0.444720 0.954969 0.100 Uiso 1 1 calc R U . . .
H51B H 0.354247 0.493196 0.999455 0.100 Uiso 1 1 calc R U . . .
H51C H 0.409320 0.513179 0.923598 0.100 Uiso 1 1 calc R U . . .
F49 F 0.4248(8) 0.1772(5) 1.1415(6) 0.110(4) Uani 1 1 d . . . . .
C78 C 0.5066(10) 0.3975(7) 0.5379(6) 0.053(3) Uani 1 1 d . U . . .
H78A H 0.437063 0.392136 0.557718 0.080 Uiso 1 1 calc R U . . .
H78B H 0.525130 0.393008 0.490173 0.080 Uiso 1 1 calc R U . . .
H78C H 0.522076 0.439800 0.545911 0.080 Uiso 1 1 calc R U . . .
C47 C -0.2203(10) 0.2402(8) 1.1017(8) 0.058(3) Uani 1 1 d . U . . .
C43 C -0.0478(9) 0.3945(7) 1.1796(7) 0.050(3) Uani 1 1 d . U . . .
C1 C 0.4837(11) -0.0784(7) 0.7389(7) 0.062(3) Uani 1 1 d . U . . .
H1A H 0.515671 -0.083888 0.773000 0.092 Uiso 1 1 calc R U . . .
H1B H 0.518416 -0.104720 0.702251 0.092 Uiso 1 1 calc R U . . .
H1C H 0.417064 -0.091577 0.757769 0.092 Uiso 1 1 calc R U . . .
C81 C 0.4571(10) 0.2659(8) 0.5445(7) 0.060(3) Uani 1 1 d . U . . .
H81A H 0.445504 0.220340 0.550081 0.090 Uiso 1 1 calc R U . . .
H81B H 0.460124 0.282017 0.499604 0.090 Uiso 1 1 calc R U . . .
H81C H 0.404436 0.288727 0.576516 0.090 Uiso 1 1 calc R U . . .
C3 C 0.5844(9) 0.0144(8) 0.6939(7) 0.059(3) Uani 1 1 d . U . . .
H3A H 0.584559 0.057064 0.671879 0.089 Uiso 1 1 calc R U . . .
H3B H 0.629288 -0.014345 0.663442 0.089 Uiso 1 1 calc R U . . .
H3C H 0.604436 0.016313 0.733144 0.089 Uiso 1 1 calc R U . . .
C61 C 0.6237(10) 0.3463(7) 0.9240(7) 0.051(3) Uani 1 1 d . U . . .
C39 C 0.1054(10) 0.1674(8) 1.2585(7) 0.062(3) Uani 1 1 d . U . . .
C4 C 0.3565(10) -0.0391(7) 0.6626(8) 0.060(3) Uani 1 1 d . U . . .
H4A H 0.324010 -0.056291 0.707703 0.091 Uiso 1 1 calc R U . . .
H4B H 0.389296 -0.073995 0.635207 0.091 Uiso 1 1 calc R U . . .
H4C H 0.308659 -0.017134 0.644175 0.091 Uiso 1 1 calc R U . . .
C32 C 0.0775(10) 0.4328(7) 0.7619(7) 0.058(3) Uani 1 1 d . U . . .
H32A H 0.023367 0.407906 0.789463 0.087 Uiso 1 1 calc R U . . .
H32B H 0.058016 0.458337 0.727421 0.087 Uiso 1 1 calc R U . . .
H32C H 0.096191 0.460993 0.789295 0.087 Uiso 1 1 calc R U . . .
C79 C 0.6332(11) 0.2460(8) 0.5054(7) 0.066(3) Uani 1 1 d . U . . .
H79A H 0.693483 0.257690 0.511179 0.099 Uiso 1 1 calc R U . . .
H79B H 0.632101 0.260841 0.461034 0.099 Uiso 1 1 calc R U . . .
H79C H 0.629022 0.199621 0.511070 0.099 Uiso 1 1 calc R U . . .
C42 C -0.1628(11) 0.1973(9) 1.3481(7) 0.063(3) Uani 1 1 d . U . . .
C74 C 0.4311(13) 0.5736(9) 0.7003(10) 0.078(3) Uani 1 1 d . U . . .
C50 C 0.1400(10) 0.3985(7) 0.9922(7) 0.061(3) Uani 1 1 d . U . . .
H50A H 0.135158 0.395263 0.947962 0.091 Uiso 1 1 calc R U . . .
H50B H 0.106476 0.438033 1.010242 0.091 Uiso 1 1 calc R U . . .
H50C H 0.110376 0.362040 1.021084 0.091 Uiso 1 1 calc R U . . .
C40 C 0.0177(10) 0.1757(8) 1.3091(7) 0.060(3) Uani 1 1 d . U . . .
H40 H 0.015718 0.172573 1.354073 0.072 Uiso 1 1 calc R U . . .
F20 F 0.2405(9) 0.2054(7) 1.2711(8) 0.129(5) Uani 1 1 d . . . . .
F24 F -0.2228(9) 0.1544(10) 1.3504(6) 0.163(7) Uani 1 1 d . . . . .
C38 C 0.1939(11) 0.1540(9) 1.2804(7) 0.063(3) Uani 1 1 d . U . . .
C34 C 0.2566(10) 0.4241(7) 0.6997(8) 0.062(3) Uani 1 1 d . U . . .
H34A H 0.270509 0.446018 0.733994 0.093 Uiso 1 1 calc R U . . .
H34B H 0.249925 0.455294 0.664658 0.093 Uiso 1 1 calc R U . . .
H34C H 0.309527 0.393130 0.681165 0.093 Uiso 1 1 calc R U . . .
C76 C 0.6694(10) 0.3644(7) 0.5507(7) 0.058(3) Uani 1 1 d . U . . .
H76A H 0.671984 0.405499 0.568109 0.086 Uiso 1 1 calc R U . . .
H76B H 0.698575 0.367489 0.502570 0.086 Uiso 1 1 calc R U . . .
H76C H 0.705062 0.331607 0.570049 0.086 Uiso 1 1 calc R U . . .
C67 C 0.7516(13) 0.5197(9) 0.7259(9) 0.082(3) Uani 1 1 d D U . . .
C69 C 0.6811(14) 0.5491(9) 0.6307(10) 0.085(3) Uani 1 1 d . U . . .
C72 C 0.5087(14) 0.5996(9) 0.7849(10) 0.084(3) Uani 1 1 d . U . . .
F45 F 0.4929(10) 0.6405(5) 0.8858(5) 0.114(4) Uani 1 1 d . . . . .
F40 F 0.7166(10) 0.5479(5) 0.5196(5) 0.111(4) Uani 1 1 d . . . . .
F48 F 0.3817(9) 0.6598(6) 0.6424(8) 0.153(7) Uani 1 1 d . . . . .
F46 F 0.3392(12) 0.5704(7) 0.6331(9) 0.149(6) Uani 1 1 d . U . . .
F37 F 0.8379(13) 0.4980(10) 0.8060(8) 0.185(9) Uani 1 1 d . . . . .
F41 F 0.6126(11) 0.6223(7) 0.5787(8) 0.148(6) Uani 1 1 d . . . . .
F42 F 0.7576(11) 0.6277(6) 0.5515(6) 0.133(5) Uani 1 1 d . . . . .
C75 C 0.3583(14) 0.6063(9) 0.6730(11) 0.083(3) Uani 1 1 d . U . . .
C70 C 0.7031(14) 0.5835(9) 0.5708(10) 0.082(3) Uani 1 1 d . U . . .
F44 F 0.5141(15) 0.7001(9) 0.7976(8) 0.197(9) Uani 1 1 d . U . . .
C71 C 0.5400(16) 0.6481(9) 0.8244(11) 0.084(3) Uani 1 1 d . U . . .
C66 C 0.8405(14) 0.5236(10) 0.7499(11) 0.080(4) Uani 1 1 d . U . . .
F43 F 0.6175(14) 0.6574(13) 0.8185(11) 0.235(12) Uani 1 1 d . U . . .
C73 C 0.4557(14) 0.6200(9) 0.7391(10) 0.087(3) Uani 1 1 d . U . . .
H73 H 0.436739 0.663700 0.734250 0.104 Uiso 1 1 calc R U . . .
F47 F 0.2747(12) 0.6142(11) 0.7127(11) 0.220(9) Uani 1 1 d . U . . .
O26 O 0.6379(6) -0.0021(4) 1.0074(4) 0.045(2) Uani 1 1 d . . . . .
F52 F 0.8274(5) 0.0861(4) 1.0086(5) 0.071(3) Uani 1 1 d . . . . .
C88 C 0.6733(8) 0.0460(6) 1.0165(6) 0.041(2) Uani 1 1 d . U . . .
C89 C 0.7849(9) 0.0399(6) 0.9944(7) 0.047(3) Uani 1 1 d . U . . .
F38 F 0.8715(16) 0.5786(10) 0.7392(12) 0.208(10) Uani 1 1 d . . . . .
F39 F 0.9061(11) 0.4969(16) 0.7106(10) 0.274(16) Uani 1 1 d . . . . .
F53 F 0.8151(5) -0.0145(4) 1.0219(5) 0.068(3) Uani 1 1 d . . . . .
F54 F 0.8185(6) 0.0351(6) 0.9301(5) 0.091(3) Uani 1 1 d . . . . .
F13 F 0.4338(8) 0.1558(7) 0.4430(6) 0.119(5) Uani 1 1 d . . . . .
C24 C 0.3519(13) 0.1745(10) 0.4387(8) 0.075(3) Uani 1 1 d . U . . .
F7 F 0.2471(11) -0.0581(7) 0.5227(8) 0.148(6) Uani 1 1 d . . . . .
F18 F -0.0025(12) 0.2748(8) 0.5327(7) 0.143(5) Uani 1 1 d . U . . .
F15 F 0.3544(17) 0.2348(7) 0.4347(11) 0.214(10) Uani 1 1 d . . . . .
F11 F -0.1618(10) 0.0533(13) 0.7573(9) 0.227(13) Uani 1 1 d . . . . .
C19 C 0.1758(19) -0.0228(15) 0.5228(15) 0.119(4) Uani 1 1 d . U . . .
C28 C -0.0051(17) 0.2149(14) 0.5256(11) 0.100(4) Uani 1 1 d . U . . .
F16 F 0.0316(17) 0.2024(14) 0.4674(8) 0.268(14) Uani 1 1 d . . . . .
F10 F -0.0969(16) -0.0171(11) 0.704(2) 0.311(19) Uani 1 1 d . U . . .
F14 F 0.3396(8) 0.1571(8) 0.3866(5) 0.127(5) Uani 1 1 d . . . . .
F12 F -0.1816(11) 0.0289(11) 0.6719(9) 0.196(9) Uani 1 1 d . . . . .
F17 F -0.0853(15) 0.2057(16) 0.5381(15) 0.325(19) Uani 1 1 d . U . . .
C68 C 0.7578(14) 0.5578(9) 0.6638(8) 0.088(3) Uani 1 1 d D U . . .
H68 H 0.807557 0.586839 0.644988 0.105 Uiso 1 1 calc R U . . .
C25 C 0.2750(14) 0.1506(11) 0.5009(11) 0.097(4) Uani 1 1 d . U . . .
C22 C -0.0345(15) 0.0692(11) 0.6626(12) 0.114(4) Uani 1 1 d D U . . .
C21 C 0.0222(13) 0.0235(12) 0.6134(11) 0.123(4) Uani 1 1 d D U . . .
H21 H -0.013263 -0.008284 0.603878 0.148 Uiso 1 1 calc R U . . .
C26 C 0.1860(13) 0.1996(12) 0.4848(9) 0.106(4) Uani 1 1 d D U . . .
H26 H 0.194403 0.223753 0.444030 0.127 Uiso 1 1 calc R U . . .
F8 F 0.1061(19) -0.0514(12) 0.5358(18) 0.300(16) Uani 1 1 d . U . . .
C23 C -0.1299(17) 0.0450(14) 0.7023(14) 0.113(4) Uani 1 1 d . U . . .
F9 F 0.1832(19) -0.0054(13) 0.4633(13) 0.237(9) Uani 1 1 d . U . . .
C20 C 0.1296(13) 0.0216(13) 0.5770(12) 0.115(4) Uani 1 1 d D U . . .
C27 C 0.0954(12) 0.2008(11) 0.5399(9) 0.097(3) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O2 2.351(7) . ?
Ho1 O5 2.279(9) . ?
Ho1 O4 2.359(7) . ?
Ho1 O3 2.317(8) . ?
Ho1 O9 2.390(8) . ?
Ho1 O7 2.381(8) . ?
Ho1 O8 2.271(9) . ?
Ho1 O6 2.345(9) . ?
Ho2 O22 2.382(8) . ?
Ho2 O23 2.364(8) . ?
Ho2 O18 2.346(8) . ?
Ho2 O17 2.354(8) . ?
Ho2 O19 2.340(8) . ?
Ho2 O21 2.297(9) . ?
Ho2 O16 2.328(7) . ?
Ho2 O20 2.299(8) . ?
Cu2 N14 1.984(8) 2_657 ?
Cu2 N14 1.983(8) . ?
Cu2 O25 2.172(9) . ?
Cu2 O25 2.172(9) 2_657 ?
Cu2 O26 2.072(8) . ?
Cu2 O26 2.072(8) 2_657 ?
Cu1 O14 1.944(8) . ?
Cu1 N7 1.974(9) . ?
Cu1 O12 1.965(8) . ?
Cu1 O11 1.913(9) . ?
Cu1 O13 2.201(9) . ?
O2 N2 1.308(11) . ?
N14 C84 1.362(14) . ?
N14 C83 1.278(13) . ?
O14 C46 1.270(15) . ?
N7 C36 1.295(14) . ?
N7 C37 1.362(14) . ?
N11 O24 1.271(13) . ?
N11 C82 1.362(16) . ?
N11 C80 1.507(16) . ?
O5 C20 1.16(2) . ?
N4 O10 1.275(12) . ?
N4 C33 1.486(14) . ?
N4 C35 1.356(15) . ?
O25 C86 1.238(14) . ?
O1 N1 1.251(12) . ?
O4 C17 1.231(13) . ?
O3 C15 1.266(14) . ?
O9 N3 1.285(12) . ?
N5 N6 1.370(12) . ?
N5 C36 1.339(13) . ?
N5 C10 1.391(9) . ?
N3 C30 1.498(14) . ?
N3 C35 1.330(14) . ?
O22 C74 1.168(18) . ?
N8 O15 1.253(12) . ?
N8 C54 1.345(14) . ?
N8 C49 1.476(15) . ?
N6 C37 1.296(14) . ?
O23 N10 1.301(12) . ?
O18 C64 1.257(14) . ?
N2 C7 1.313(14) . ?
N2 C5 1.508(14) . ?
O17 C62 1.275(14) . ?
O7 C25 1.17(2) . ?
O12 C41 1.238(15) . ?
N9 O16 1.299(11) . ?
N9 C54 1.325(15) . ?
N9 C52 1.508(16) . ?
C36 H36 0.9500 . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C12 C35 1.459(12) . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 C13 1.3900 . ?
C8 C7 1.463(12) . ?
C13 H13 0.9500 . ?
O19 C67 1.233(18) . ?
O8 C27 1.263(19) . ?
N10 C77 1.500(15) . ?
N10 C82 1.325(15) . ?
O11 C39 1.244(16) . ?
O21 C72 1.239(19) . ?
O13 C44 1.264(15) . ?
C60 H60 0.9500 . ?
C60 C55 1.3900 . ?
C60 C59 1.3900 . ?
C55 C56 1.3900 . ?
C55 C54 1.455(13) . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C57 N12 1.394(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 C82 1.430(13) . ?
N12 N13 1.384(12) . ?
N12 C83 1.326(13) . ?
F51 C85 1.309(16) . ?
C37 H37 0.9500 . ?
C77 C80 1.565(19) . ?
C77 C78 1.538(17) . ?
C77 C76 1.561(17) . ?
F6 C18 1.308(15) . ?
N13 C84 1.290(15) . ?
C63 H63 0.9500 . ?
C63 C62 1.372(17) . ?
C63 C64 1.380(18) . ?
C84 H84 0.9500 . ?
O20 C69 1.175(19) . ?
N1 C7 1.352(14) . ?
N1 C2 1.518(14) . ?
F36 C65 1.331(16) . ?
F2 C14 1.318(17) . ?
F31 C61 1.325(16) . ?
F21 C38 1.336(17) . ?
C49 C52 1.579(18) . ?
C49 C48 1.493(19) . ?
C49 C50 1.538(19) . ?
C30 C33 1.540(18) . ?
C30 C29 1.568(16) . ?
C30 C31 1.447(17) . ?
F3 C14 1.348(16) . ?
F30 C47 1.303(17) . ?
F27 C43 1.318(16) . ?
C83 H83 0.9500 . ?
C44 C45 1.371(18) . ?
C44 C43 1.514(19) . ?
F34 C65 1.303(15) . ?
C33 C32 1.489(18) . ?
C33 C34 1.558(18) . ?
C86 C87 1.375(17) . ?
C86 C85 1.512(18) . ?
F26 C43 1.329(16) . ?
F4 C18 1.291(15) . ?
O6 C22 1.21(2) . ?
C52 C53 1.525(18) . ?
C52 C51 1.47(2) . ?
C2 C5 1.531(16) . ?
C2 C1 1.493(19) . ?
C2 C3 1.513(18) . ?
F50 C85 1.359(16) . ?
C17 C18 1.540(16) . ?
C17 C16 1.416(17) . ?
C15 C16 1.382(17) . ?
C15 C14 1.523(18) . ?
C18 F5 1.258(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.357(18) . ?
C65 F35 1.322(16) . ?
C65 C64 1.548(18) . ?
C5 C6 1.523(18) . ?
C5 C4 1.521(19) . ?
F19 C38 1.300(19) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
F32 C61 1.281(17) . ?
C16 H16 0.9500 . ?
C62 C61 1.506(18) . ?
C87 H87 0.9500 . ?
C87 C88 1.366(18) . ?
F33 C61 1.326(17) . ?
F25 C43 1.303(16) . ?
F22 C42 1.314(17) . ?
C46 C47 1.54(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
F29 C47 1.315(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
F28 C47 1.345(19) . ?
C80 C81 1.484(18) . ?
C80 C79 1.488(18) . ?
C41 C42 1.528(19) . ?
C41 C40 1.412(19) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C85 F49 1.264(16) . ?
C14 F1 1.302(18) . ?
F23 C42 1.28(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C39 C40 1.402(19) . ?
C39 C38 1.51(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C42 F24 1.29(2) . ?
C74 C75 1.48(2) . ?
C74 C73 1.47(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C40 H40 0.9500 . ?
F20 C38 1.29(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C67 C66 1.55(2) . ?
C67 C68 1.473(10) . ?
C69 C70 1.37(2) . ?
C69 C68 1.54(3) . ?
C72 C71 1.56(3) . ?
C72 C73 1.46(3) . ?
F45 C71 1.28(2) . ?
F40 C70 1.34(2) . ?
F48 C75 1.27(2) . ?
F46 C75 1.29(2) . ?
F37 C66 1.26(2) . ?
F41 C70 1.48(2) . ?
F42 C70 1.227(19) . ?
C75 F47 1.26(2) . ?
F44 C71 1.28(2) . ?
C71 F43 1.13(2) . ?
C66 F38 1.25(2) . ?
C66 F39 1.20(3) . ?
C73 H73 0.9500 . ?
O26 C88 1.231(15) . ?
F52 C89 1.300(16) . ?
C88 C89 1.547(17) . ?
C89 F53 1.357(14) . ?
C89 F54 1.316(16) . ?
F13 C24 1.264(18) . ?
C24 F15 1.27(2) . ?
C24 F14 1.273(17) . ?
C24 C25 1.52(3) . ?
F7 C19 1.24(3) . ?
F18 C28 1.29(3) . ?
F11 C23 1.14(3) . ?
C19 F8 1.17(3) . ?
C19 F9 1.27(3) . ?
C19 C20 1.51(3) . ?
C28 F16 1.23(2) . ?
C28 F17 1.15(3) . ?
C28 C27 1.60(3) . ?
F10 C23 1.37(3) . ?
F12 C23 1.23(2) . ?
C68 H68 0.9500 . ?
C25 C26 1.71(3) . ?
C22 C21 1.493(10) . ?
C22 C23 1.49(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.515(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.466(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ho1 O4 115.1(2) . . ?
O2 Ho1 O9 83.7(3) . . ?
O2 Ho1 O7 70.0(3) . . ?
O5 Ho1 O2 85.8(3) . . ?
O5 Ho1 O4 143.7(3) . . ?
O5 Ho1 O3 86.5(3) . . ?
O5 Ho1 O9 144.1(3) . . ?
O5 Ho1 O7 72.1(3) . . ?
O5 Ho1 O6 73.2(3) . . ?
O4 Ho1 O9 70.8(3) . . ?
O4 Ho1 O7 141.4(3) . . ?
O3 Ho1 O2 71.8(3) . . ?
O3 Ho1 O4 73.7(3) . . ?
O3 Ho1 O9 121.9(3) . . ?
O3 Ho1 O7 137.1(3) . . ?
O3 Ho1 O6 72.1(3) . . ?
O7 Ho1 O9 72.0(3) . . ?
O8 Ho1 O2 142.4(3) . . ?
O8 Ho1 O5 87.2(3) . . ?
O8 Ho1 O4 91.6(3) . . ?
O8 Ho1 O3 144.5(3) . . ?
O8 Ho1 O9 80.7(3) . . ?
O8 Ho1 O7 72.7(3) . . ?
O8 Ho1 O6 72.6(4) . . ?
O6 Ho1 O2 139.0(3) . . ?
O6 Ho1 O4 71.8(3) . . ?
O6 Ho1 O9 132.8(3) . . ?
O6 Ho1 O7 131.4(3) . . ?
O23 Ho2 O22 70.9(3) . . ?
O18 Ho2 O22 140.1(3) . . ?
O18 Ho2 O23 71.4(3) . . ?
O18 Ho2 O17 73.9(3) . . ?
O17 Ho2 O22 139.1(3) . . ?
O17 Ho2 O23 121.1(3) . . ?
O19 Ho2 O22 129.9(3) . . ?
O19 Ho2 O23 131.2(3) . . ?
O19 Ho2 O18 70.3(3) . . ?
O19 Ho2 O17 74.7(3) . . ?
O21 Ho2 O22 73.0(3) . . ?
O21 Ho2 O23 143.9(3) . . ?
O21 Ho2 O18 142.9(3) . . ?
O21 Ho2 O17 87.7(3) . . ?
O21 Ho2 O19 73.9(3) . . ?
O21 Ho2 O16 81.8(3) . . ?
O21 Ho2 O20 87.5(3) . . ?
O16 Ho2 O22 69.6(3) . . ?
O16 Ho2 O23 86.7(3) . . ?
O16 Ho2 O18 120.6(3) . . ?
O16 Ho2 O17 72.2(3) . . ?
O16 Ho2 O19 139.3(3) . . ?
O20 Ho2 O22 71.1(3) . . ?
O20 Ho2 O23 80.0(3) . . ?
O20 Ho2 O18 89.8(3) . . ?
O20 Ho2 O17 145.3(3) . . ?
O20 Ho2 O19 71.0(3) . . ?
O20 Ho2 O16 140.7(3) . . ?
N14 Cu2 N14 180.0 . 2_657 ?
N14 Cu2 O25 91.8(4) . 2_657 ?
N14 Cu2 O25 91.8(4) 2_657 . ?
N14 Cu2 O25 88.2(4) 2_657 2_657 ?
N14 Cu2 O25 88.2(4) . . ?
N14 Cu2 O26 90.7(3) . 2_657 ?
N14 Cu2 O26 89.3(3) . . ?
N14 Cu2 O26 89.3(3) 2_657 2_657 ?
N14 Cu2 O26 90.7(3) 2_657 . ?
O25 Cu2 O25 180.0 2_657 . ?
O26 Cu2 O25 87.0(3) 2_657 2_657 ?
O26 Cu2 O25 93.0(3) 2_657 . ?
O26 Cu2 O25 93.0(3) . 2_657 ?
O26 Cu2 O25 87.0(3) . . ?
O26 Cu2 O26 180.0 2_657 . ?
O14 Cu1 N7 89.8(3) . . ?
O14 Cu1 O12 87.8(3) . . ?
O14 Cu1 O13 87.5(3) . . ?
N7 Cu1 O13 103.4(4) . . ?
O12 Cu1 N7 166.3(4) . . ?
O12 Cu1 O13 90.0(3) . . ?
O11 Cu1 O14 174.7(4) . . ?
O11 Cu1 N7 89.1(4) . . ?
O11 Cu1 O12 92.0(3) . . ?
O11 Cu1 O13 97.7(4) . . ?
N2 O2 Ho1 138.1(6) . . ?
C84 N14 Cu2 133.8(7) . . ?
C83 N14 Cu2 122.5(7) . . ?
C83 N14 C84 103.6(9) . . ?
C46 O14 Cu1 121.8(8) . . ?
C36 N7 Cu1 126.9(8) . . ?
C36 N7 C37 104.7(9) . . ?
C37 N7 Cu1 128.1(8) . . ?
O24 N11 C82 124.9(10) . . ?
O24 N11 C80 122.3(10) . . ?
C82 N11 C80 111.7(10) . . ?
C20 O5 Ho1 136.4(12) . . ?
O10 N4 C33 123.7(9) . . ?
O10 N4 C35 124.1(9) . . ?
C35 N4 C33 111.6(10) . . ?
C86 O25 Cu2 118.9(8) . . ?
C17 O4 Ho1 132.3(7) . . ?
C15 O3 Ho1 132.3(8) . . ?
N3 O9 Ho1 138.9(6) . . ?
N6 N5 C10 120.7(7) . . ?
C36 N5 N6 109.0(9) . . ?
C36 N5 C10 130.0(9) . . ?
O9 N3 C30 120.5(9) . . ?
O9 N3 C35 127.2(9) . . ?
C35 N3 C30 112.2(9) . . ?
C74 O22 Ho2 132.4(11) . . ?
O15 N8 C54 122.8(10) . . ?
O15 N8 C49 122.7(9) . . ?
C54 N8 C49 114.1(9) . . ?
C37 N6 N5 103.2(9) . . ?
N10 O23 Ho2 136.9(7) . . ?
C64 O18 Ho2 132.0(8) . . ?
O2 N2 C7 126.6(9) . . ?
O2 N2 C5 120.3(9) . . ?
C7 N2 C5 113.1(9) . . ?
C62 O17 Ho2 130.8(8) . . ?
C25 O7 Ho1 130.7(13) . . ?
C41 O12 Cu1 123.7(8) . . ?
O16 N9 C54 127.0(10) . . ?
O16 N9 C52 119.8(9) . . ?
C54 N9 C52 113.0(10) . . ?
N7 C36 N5 109.6(10) . . ?
N7 C36 H36 125.2 . . ?
N5 C36 H36 125.2 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C35 121.8(6) . . ?
C13 C12 C35 118.0(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 N5 120.1(5) . . ?
C11 C10 C9 120.0 . . ?
C9 C10 N5 119.7(5) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C7 122.4(6) . . ?
C13 C8 C9 120.0 . . ?
C13 C8 C7 117.3(6) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C67 O19 Ho2 128.6(9) . . ?
C27 O8 Ho1 133.8(10) . . ?
O23 N10 C77 118.9(9) . . ?
O23 N10 C82 128.3(10) . . ?
C82 N10 C77 112.7(10) . . ?
C39 O11 Cu1 126.4(9) . . ?
C72 O21 Ho2 134.1(12) . . ?
C44 O13 Cu1 118.2(8) . . ?
C55 C60 H60 120.0 . . ?
C55 C60 C59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C55 C54 118.9(6) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 C54 120.7(6) . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 N12 119.5(5) . . ?
C58 C57 C56 120.0 . . ?
C58 C57 N12 120.5(6) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C82 119.3(6) . . ?
C58 C59 C60 120.0 . . ?
C58 C59 C82 120.6(6) . . ?
N9 O16 Ho2 140.4(6) . . ?
N13 N12 C57 121.9(8) . . ?
C83 N12 C57 128.8(8) . . ?
C83 N12 N13 109.3(8) . . ?
N7 C37 H37 123.3 . . ?
N6 C37 N7 113.4(10) . . ?
N6 C37 H37 123.3 . . ?
N10 C77 C80 101.1(9) . . ?
N10 C77 C78 109.7(10) . . ?
N10 C77 C76 107.1(10) . . ?
C78 C77 C80 115.0(11) . . ?
C78 C77 C76 109.4(11) . . ?
C76 C77 C80 113.9(11) . . ?
C84 N13 N12 101.3(9) . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C64 120.6(12) . . ?
C64 C63 H63 119.7 . . ?
N8 C54 C55 126.7(10) . . ?
N9 C54 N8 108.7(10) . . ?
N9 C54 C55 124.6(10) . . ?
N14 C84 H84 122.5 . . ?
N13 C84 N14 115.1(10) . . ?
N13 C84 H84 122.5 . . ?
C69 O20 Ho2 138.6(12) . . ?
O1 N1 C7 126.6(9) . . ?
O1 N1 C2 122.1(8) . . ?
C7 N1 C2 111.0(9) . . ?
N8 C49 C52 100.8(9) . . ?
N8 C49 C48 109.6(10) . . ?
N8 C49 C50 106.7(11) . . ?
C48 C49 C52 114.5(12) . . ?
C48 C49 C50 110.5(11) . . ?
C50 C49 C52 114.0(11) . . ?
N3 C30 C33 101.3(9) . . ?
N3 C30 C29 104.8(9) . . ?
C33 C30 C29 112.9(10) . . ?
C31 C30 N3 110.0(10) . . ?
C31 C30 C33 119.0(11) . . ?
C31 C30 C29 107.8(11) . . ?
N2 C7 C8 126.1(9) . . ?
N2 C7 N1 109.8(10) . . ?
N1 C7 C8 124.0(10) . . ?
N14 C83 N12 110.7(9) . . ?
N14 C83 H83 124.6 . . ?
N12 C83 H83 124.6 . . ?
O13 C44 C45 127.4(13) . . ?
O13 C44 C43 114.7(11) . . ?
C45 C44 C43 117.8(12) . . ?
N4 C33 C30 101.8(9) . . ?
N4 C33 C32 109.0(10) . . ?
N4 C33 C34 105.4(10) . . ?
C30 C33 C34 109.4(11) . . ?
C32 C33 C30 117.5(11) . . ?
C32 C33 C34 112.5(12) . . ?
O25 C86 C87 129.8(13) . . ?
O25 C86 C85 111.8(11) . . ?
C87 C86 C85 118.4(12) . . ?
C22 O6 Ho1 134.1(13) . . ?
N9 C52 C49 100.6(10) . . ?
N9 C52 C53 108.5(11) . . ?
C53 C52 C49 114.1(11) . . ?
C51 C52 N9 107.8(10) . . ?
C51 C52 C49 113.9(12) . . ?
C51 C52 C53 111.1(13) . . ?
N11 C82 C59 126.4(10) . . ?
N10 C82 N11 109.0(10) . . ?
N10 C82 C59 124.6(11) . . ?
N1 C2 C5 101.8(9) . . ?
C1 C2 N1 108.4(10) . . ?
C1 C2 C5 116.3(12) . . ?
C1 C2 C3 110.8(11) . . ?
C3 C2 N1 104.1(10) . . ?
C3 C2 C5 114.1(11) . . ?
N4 C35 C12 125.0(10) . . ?
N3 C35 N4 109.2(10) . . ?
N3 C35 C12 125.8(10) . . ?
O4 C17 C18 116.1(10) . . ?
O4 C17 C16 128.3(11) . . ?
C16 C17 C18 115.6(10) . . ?
O3 C15 C16 128.0(12) . . ?
O3 C15 C14 113.2(11) . . ?
C16 C15 C14 118.8(11) . . ?
F6 C18 C17 110.3(9) . . ?
F4 C18 F6 105.3(12) . . ?
F4 C18 C17 113.0(11) . . ?
F5 C18 F6 109.6(13) . . ?
F5 C18 F4 106.0(11) . . ?
F5 C18 C17 112.3(12) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 C44 123.1(13) . . ?
C46 C45 H45 118.5 . . ?
F36 C65 C64 110.1(11) . . ?
F34 C65 F36 107.2(12) . . ?
F34 C65 F35 108.5(12) . . ?
F34 C65 C64 112.8(12) . . ?
F35 C65 F36 108.8(12) . . ?
F35 C65 C64 109.3(11) . . ?
N2 C5 C2 101.6(9) . . ?
N2 C5 C6 107.5(10) . . ?
N2 C5 C4 105.0(9) . . ?
C6 C5 C2 115.5(11) . . ?
C6 C5 C4 110.5(11) . . ?
C4 C5 C2 115.5(11) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.7(11) . . ?
C15 C16 H16 119.6 . . ?
O17 C62 C63 130.0(12) . . ?
O17 C62 C61 111.3(11) . . ?
C63 C62 C61 118.7(11) . . ?
C86 C87 H87 118.1 . . ?
C88 C87 C86 123.7(12) . . ?
C88 C87 H87 118.1 . . ?
O14 C46 C45 131.1(12) . . ?
O14 C46 C47 110.1(11) . . ?
C45 C46 C47 118.8(12) . . ?
O18 C64 C63 129.1(12) . . ?
O18 C64 C65 111.6(11) . . ?
C63 C64 C65 119.3(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N11 C80 C77 100.0(10) . . ?
C81 C80 N11 105.5(10) . . ?
C81 C80 C77 114.2(11) . . ?
C81 C80 C79 111.8(13) . . ?
C79 C80 N11 108.3(11) . . ?
C79 C80 C77 115.7(11) . . ?
O12 C41 C42 112.1(12) . . ?
O12 C41 C40 129.6(13) . . ?
C40 C41 C42 118.2(13) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F51 C85 C86 115.3(11) . . ?
F51 C85 F50 101.6(12) . . ?
F50 C85 C86 109.1(12) . . ?
F49 C85 F51 110.8(14) . . ?
F49 C85 C86 115.2(12) . . ?
F49 C85 F50 103.2(13) . . ?
F2 C14 F3 105.3(13) . . ?
F2 C14 C15 111.7(11) . . ?
F3 C14 C15 113.1(12) . . ?
F1 C14 F2 108.5(14) . . ?
F1 C14 F3 108.0(12) . . ?
F1 C14 C15 110.0(13) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
F30 C47 C46 111.3(12) . . ?
F30 C47 F29 105.0(14) . . ?
F30 C47 F28 105.7(14) . . ?
F29 C47 C46 113.7(13) . . ?
F29 C47 F28 109.0(13) . . ?
F28 C47 C46 111.7(13) . . ?
F27 C43 C44 114.8(12) . . ?
F27 C43 F26 102.3(12) . . ?
F26 C43 C44 112.0(12) . . ?
F25 C43 F27 111.0(13) . . ?
F25 C43 C44 111.9(11) . . ?
F25 C43 F26 104.1(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F31 C61 C62 111.2(12) . . ?
F31 C61 F33 107.0(13) . . ?
F32 C61 F31 104.5(13) . . ?
F32 C61 C62 114.0(12) . . ?
F32 C61 F33 106.2(14) . . ?
F33 C61 C62 113.3(12) . . ?
O11 C39 C40 128.4(14) . . ?
O11 C39 C38 115.7(12) . . ?
C40 C39 C38 115.9(13) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
F22 C42 C41 113.4(13) . . ?
F23 C42 F22 108.3(15) . . ?
F23 C42 C41 109.8(14) . . ?
F23 C42 F24 106.9(17) . . ?
F24 C42 F22 106.0(14) . . ?
F24 C42 C41 112.2(15) . . ?
O22 C74 C75 124.0(17) . . ?
O22 C74 C73 123.5(17) . . ?
C73 C74 C75 106.1(17) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C41 C40 H40 120.5 . . ?
C39 C40 C41 118.9(13) . . ?
C39 C40 H40 120.5 . . ?
F21 C38 C39 113.9(12) . . ?
F19 C38 F21 106.7(14) . . ?
F19 C38 C39 112.6(14) . . ?
F20 C38 F21 109.8(15) . . ?
F20 C38 F19 104.3(14) . . ?
F20 C38 C39 109.1(15) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O19 C67 C66 114.4(14) . . ?
O19 C67 C68 126.3(17) . . ?
C68 C67 C66 114.1(15) . . ?
O20 C69 C70 128(2) . . ?
O20 C69 C68 119.5(17) . . ?
C70 C69 C68 109.9(16) . . ?
O21 C72 C71 111.8(17) . . ?
O21 C72 C73 126.5(19) . . ?
C73 C72 C71 121.7(17) . . ?
F48 C75 C74 115.0(18) . . ?
F48 C75 F46 108.1(19) . . ?
F46 C75 C74 109.9(17) . . ?
F47 C75 C74 117(2) . . ?
F47 C75 F48 106.9(19) . . ?
F47 C75 F46 99(2) . . ?
C69 C70 F41 100.9(16) . . ?
F40 C70 C69 113.7(17) . . ?
F40 C70 F41 107.5(17) . . ?
F42 C70 C69 128(2) . . ?
F42 C70 F40 107.2(17) . . ?
F42 C70 F41 96.5(16) . . ?
F45 C71 C72 110.1(16) . . ?
F44 C71 C72 99(2) . . ?
F44 C71 F45 112.2(19) . . ?
F43 C71 C72 124(2) . . ?
F43 C71 F45 109(2) . . ?
F43 C71 F44 101(2) . . ?
F37 C66 C67 118.9(16) . . ?
F38 C66 C67 111.4(18) . . ?
F38 C66 F37 114(2) . . ?
F39 C66 C67 106(2) . . ?
F39 C66 F37 106(2) . . ?
F39 C66 F38 99(2) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 C74 120.5(17) . . ?
C72 C73 H73 119.8 . . ?
C88 O26 Cu2 121.8(8) . . ?
C87 C88 C89 117.7(12) . . ?
O26 C88 C87 130.1(12) . . ?
O26 C88 C89 112.2(11) . . ?
F52 C89 C88 115.9(12) . . ?
F52 C89 F53 106.6(11) . . ?
F52 C89 F54 107.9(11) . . ?
F53 C89 C88 110.4(10) . . ?
F54 C89 C88 109.5(11) . . ?
F54 C89 F53 106.1(12) . . ?
F13 C24 F14 111.8(15) . . ?
F13 C24 C25 108.6(16) . . ?
F15 C24 F13 103.5(19) . . ?
F15 C24 F14 108.8(19) . . ?
F15 C24 C25 111.6(19) . . ?
F14 C24 C25 112.2(17) . . ?
F7 C19 F9 108(3) . . ?
F7 C19 C20 122(2) . . ?
F8 C19 F7 112(3) . . ?
F8 C19 F9 99(3) . . ?
F8 C19 C20 92(3) . . ?
F9 C19 C20 120(3) . . ?
F18 C28 C27 91(2) . . ?
F16 C28 F18 111(3) . . ?
F16 C28 C27 91.8(19) . . ?
F17 C28 F18 105(2) . . ?
F17 C28 F16 105(3) . . ?
F17 C28 C27 150(3) . . ?
C67 C68 C69 117.8(16) . . ?
C67 C68 H68 121.1 . . ?
C69 C68 H68 121.1 . . ?
O7 C25 C24 121.9(18) . . ?
O7 C25 C26 107.3(17) . . ?
C24 C25 C26 93.3(15) . . ?
O6 C22 C21 109.6(19) . . ?
O6 C22 C23 118(2) . . ?
C23 C22 C21 111.7(19) . . ?
C22 C21 H21 116.1 . . ?
C20 C21 C22 128(2) . . ?
C20 C21 H21 116.1 . . ?
C25 C26 H26 123.2 . . ?
C27 C26 C25 113.7(17) . . ?
C27 C26 H26 123.2 . . ?
F11 C23 F10 102(3) . . ?
F11 C23 F12 120(2) . . ?
F11 C23 C22 121(2) . . ?
F10 C23 C22 94(2) . . ?
F12 C23 F10 87(2) . . ?
F12 C23 C22 117(2) . . ?
O5 C20 C19 116.7(18) . . ?
O5 C20 C21 121(2) . . ?
C19 C20 C21 122.0(19) . . ?
O8 C27 C28 109.3(14) . . ?
O8 C27 C26 130.3(18) . . ?
C26 C27 C28 120.0(17) . . ?

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 -65.2(15) . . . . ?
Ho1 O2 N2 C5 113.5(10) . . . . ?
Ho1 O5 C20 C19 168.8(17) . . . . ?
Ho1 O5 C20 C21 -20(4) . . . . ?
Ho1 O4 C17 C18 -168.4(7) . . . . ?
Ho1 O4 C17 C16 9.9(18) . . . . ?
Ho1 O3 C15 C16 -20(2) . . . . ?
Ho1 O3 C15 C14 162.6(9) . . . . ?
Ho1 O9 N3 C30 -113.0(10) . . . . ?
Ho1 O9 N3 C35 63.8(15) . . . . ?
Ho1 O7 C25 C24 178.9(12) . . . . ?
Ho1 O7 C25 C26 74(2) . . . . ?
Ho1 O8 C27 C28 158.8(14) . . . . ?
Ho1 O8 C27 C26 -13(4) . . . . ?
Ho1 O6 C22 C21 53(3) . . . . ?
Ho1 O6 C22 C23 -177.6(16) . . . . ?
Ho2 O22 C74 C75 174.1(13) . . . . ?
Ho2 O22 C74 C73 -38(3) . . . . ?
Ho2 O23 N10 C77 -116.1(10) . . . . ?
Ho2 O23 N10 C82 58.8(15) . . . . ?
Ho2 O18 C64 C63 15.6(19) . . . . ?
Ho2 O18 C64 C65 -164.5(8) . . . . ?
Ho2 O17 C62 C63 -12(2) . . . . ?
Ho2 O17 C62 C61 166.7(8) . . . . ?
Ho2 O19 C67 C66 165.0(12) . . . . ?
Ho2 O19 C67 C68 -42(3) . . . . ?
Ho2 O21 C72 C71 -163.9(11) . . . . ?
Ho2 O21 C72 C73 15(3) . . . . ?
Ho2 O20 C69 C70 -163.7(15) . . . . ?
Ho2 O20 C69 C68 38(3) . . . . ?
Cu2 N14 C84 N13 179.0(9) . . . . ?
Cu2 N14 C83 N12 -179.2(7) . . . . ?
Cu2 O25 C86 C87 -21.3(18) . . . . ?
Cu2 O25 C86 C85 159.4(8) . . . . ?
Cu2 O26 C88 C87 21.0(18) . . . . ?
Cu2 O26 C88 C89 -158.3(8) . . . . ?
Cu1 O14 C46 C45 23(2) . . . . ?
Cu1 O14 C46 C47 -155.7(9) . . . . ?
Cu1 N7 C36 N5 175.4(8) . . . . ?
Cu1 N7 C37 N6 -174.3(8) . . . . ?
Cu1 O12 C41 C42 173.8(10) . . . . ?
Cu1 O12 C41 C40 -9(2) . . . . ?
Cu1 O11 C39 C40 7(3) . . . . ?
Cu1 O11 C39 C38 -174.4(11) . . . . ?
Cu1 O13 C44 C45 -20.3(19) . . . . ?
Cu1 O13 C44 C43 157.8(9) . . . . ?
O2 N2 C7 C8 0.3(18) . . . . ?
O2 N2 C7 N1 -177.9(9) . . . . ?
O2 N2 C5 C2 168.6(9) . . . . ?
O2 N2 C5 C6 46.9(14) . . . . ?
O2 N2 C5 C4 -70.8(13) . . . . ?
O14 C46 C47 F30 -60.1(17) . . . . ?
O14 C46 C47 F29 -178.4(14) . . . . ?
O14 C46 C47 F28 57.8(16) . . . . ?
O25 C86 C87 C88 2(2) . . . . ?
O25 C86 C85 F51 180.0(13) . . . . ?
O25 C86 C85 F50 -66.5(14) . . . . ?
O25 C86 C85 F49 48.9(17) . . . . ?
O1 N1 C7 N2 -178.4(10) . . . . ?
O1 N1 C7 C8 3.4(18) . . . . ?
O1 N1 C2 C5 170.8(10) . . . . ?
O1 N1 C2 C1 47.7(15) . . . . ?
O1 N1 C2 C3 -70.3(14) . . . . ?
O4 C17 C18 F6 -33.3(16) . . . . ?
O4 C17 C18 F4 -150.8(11) . . . . ?
O4 C17 C18 F5 89.3(14) . . . . ?
O4 C17 C16 C15 5(2) . . . . ?
O3 C15 C16 C17 0(2) . . . . ?
O3 C15 C14 F2 59.5(17) . . . . ?
O3 C15 C14 F3 178.1(12) . . . . ?
O3 C15 C14 F1 -61.0(16) . . . . ?
O9 N3 C30 C33 -166.2(9) . . . . ?
O9 N3 C30 C29 76.2(12) . . . . ?
O9 N3 C30 C31 -39.4(14) . . . . ?
O9 N3 C35 N4 176.4(9) . . . . ?
O9 N3 C35 C12 -4.9(17) . . . . ?
N5 N6 C37 N7 -1.0(12) . . . . ?
N5 C10 C9 C8 -175.1(7) . . . . ?
N3 C30 C33 N4 -18.6(10) . . . . ?
N3 C30 C33 C32 -137.6(11) . . . . ?
N3 C30 C33 C34 92.6(11) . . . . ?
O22 C74 C75 F48 -156(2) . . . . ?
O22 C74 C75 F46 -33(3) . . . . ?
O22 C74 C75 F47 78(3) . . . . ?
O22 C74 C73 C72 13(3) . . . . ?
N8 C49 C52 N9 15.4(12) . . . . ?
N8 C49 C52 C53 131.3(12) . . . . ?
N8 C49 C52 C51 -99.7(12) . . . . ?
O10 N4 C33 C30 -171.5(10) . . . . ?
O10 N4 C33 C32 -46.7(15) . . . . ?
O10 N4 C33 C34 74.3(14) . . . . ?
O10 N4 C35 N3 -178.8(10) . . . . ?
O10 N4 C35 C12 2.6(17) . . . . ?
N6 N5 C36 N7 -1.7(13) . . . . ?
N6 N5 C10 C11 -129.8(8) . . . . ?
N6 N5 C10 C9 45.3(11) . . . . ?
O23 N10 C77 C80 -165.5(9) . . . . ?
O23 N10 C77 C78 -43.6(14) . . . . ?
O23 N10 C77 C76 75.0(13) . . . . ?
O23 N10 C82 N11 178.4(10) . . . . ?
O23 N10 C82 C59 -0.8(18) . . . . ?
O17 C62 C61 F31 53.0(15) . . . . ?
O17 C62 C61 F32 -64.8(16) . . . . ?
O17 C62 C61 F33 173.5(13) . . . . ?
O7 C25 C26 C27 -46(3) . . . . ?
O12 C41 C42 F22 -179.9(15) . . . . ?
O12 C41 C42 F23 -59(2) . . . . ?
O12 C41 C42 F24 60(2) . . . . ?
O12 C41 C40 C39 3(3) . . . . ?
C36 N7 C37 N6 0.0(13) . . . . ?
C36 N5 N6 C37 1.6(12) . . . . ?
C36 N5 C10 C11 43.5(13) . . . . ?
C36 N5 C10 C9 -141.4(10) . . . . ?
O24 N11 C82 N10 -178.4(10) . . . . ?
O24 N11 C82 C59 0.7(18) . . . . ?
O24 N11 C80 C77 -170.6(10) . . . . ?
O24 N11 C80 C81 70.6(14) . . . . ?
O24 N11 C80 C79 -49.2(16) . . . . ?
C12 C11 C10 N5 175.1(7) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C11 C12 C35 N4 29.5(13) . . . . ?
C11 C12 C35 N3 -148.9(9) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 N5 N6 C37 176.1(9) . . . . ?
C10 N5 C36 N7 -175.5(10) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C10 C9 C8 C7 -173.2(8) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C8 C7 N2 151.9(9) . . . . ?
C9 C8 C7 N1 -30.2(13) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C12 C35 N4 -155.3(9) . . . . ?
C13 C12 C35 N3 26.3(13) . . . . ?
C13 C8 C7 N2 -21.5(13) . . . . ?
C13 C8 C7 N1 156.5(9) . . . . ?
O19 C67 C66 F37 -31(3) . . . . ?
O19 C67 C66 F38 -166(2) . . . . ?
O19 C67 C66 F39 88(2) . . . . ?
O19 C67 C68 C69 18(3) . . . . ?
N10 C77 C80 N11 -21.7(10) . . . . ?
N10 C77 C80 C81 90.5(12) . . . . ?
N10 C77 C80 C79 -137.7(11) . . . . ?
O11 C39 C40 C41 -2(3) . . . . ?
O11 C39 C38 F21 -157.9(16) . . . . ?
O11 C39 C38 F19 -36(2) . . . . ?
O11 C39 C38 F20 79(2) . . . . ?
O21 C72 C71 F45 -69(2) . . . . ?
O21 C72 C71 F44 172.7(18) . . . . ?
O21 C72 C71 F43 63(3) . . . . ?
O21 C72 C73 C74 -2(3) . . . . ?
O13 C44 C45 C46 -2(2) . . . . ?
O13 C44 C43 F27 172.2(13) . . . . ?
O13 C44 C43 F26 -71.8(15) . . . . ?
O13 C44 C43 F25 44.6(18) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C60 C55 C54 N8 155.4(10) . . . . ?
C60 C55 C54 N9 -27.2(14) . . . . ?
C60 C59 C82 N11 -153.9(9) . . . . ?
C60 C59 C82 N10 25.1(14) . . . . ?
C55 C60 C59 C58 0.0 . . . . ?
C55 C60 C59 C82 -176.0(8) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C55 C56 C57 N12 -176.7(7) . . . . ?
C56 C55 C54 N8 -32.0(15) . . . . ?
C56 C55 C54 N9 145.4(10) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C56 C57 N12 N13 -154.5(8) . . . . ?
C56 C57 N12 C83 27.9(13) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C57 C58 C59 C82 175.9(8) . . . . ?
C57 N12 N13 C84 -177.9(10) . . . . ?
C57 N12 C83 N14 179.1(10) . . . . ?
C58 C57 N12 N13 28.8(12) . . . . ?
C58 C57 N12 C83 -148.8(9) . . . . ?
C58 C59 C82 N11 30.1(14) . . . . ?
C58 C59 C82 N10 -150.9(9) . . . . ?
C59 C60 C55 C56 0.0 . . . . ?
C59 C60 C55 C54 172.7(8) . . . . ?
O16 N9 C54 N8 -176.8(10) . . . . ?
O16 N9 C54 C55 5.4(19) . . . . ?
O16 N9 C52 C49 169.1(10) . . . . ?
O16 N9 C52 C53 49.0(15) . . . . ?
O16 N9 C52 C51 -71.3(14) . . . . ?
N12 C57 C58 C59 176.7(7) . . . . ?
N12 N13 C84 N14 -1.4(15) . . . . ?
C37 N7 C36 N5 1.0(13) . . . . ?
C77 N10 C82 N11 -6.4(13) . . . . ?
C77 N10 C82 C59 174.5(10) . . . . ?
O15 N8 C54 N9 176.8(11) . . . . ?
O15 N8 C54 C55 -5.4(19) . . . . ?
O15 N8 C49 C52 174.2(11) . . . . ?
O15 N8 C49 C48 53.1(16) . . . . ?
O15 N8 C49 C50 -66.6(15) . . . . ?
N13 N12 C83 N14 1.2(13) . . . . ?
C63 C62 C61 F31 -128.4(13) . . . . ?
C63 C62 C61 F32 113.8(15) . . . . ?
C63 C62 C61 F33 -7.9(19) . . . . ?
C54 N8 C49 C52 -13.1(14) . . . . ?
C54 N8 C49 C48 -134.2(12) . . . . ?
C54 N8 C49 C50 106.2(12) . . . . ?
C54 N9 O16 Ho2 -63.5(17) . . . . ?
C54 N9 C52 C49 -15.2(13) . . . . ?
C54 N9 C52 C53 -135.3(12) . . . . ?
C54 N9 C52 C51 104.4(13) . . . . ?
C54 C55 C56 C57 -172.6(8) . . . . ?
C84 N14 C83 N12 -2.0(13) . . . . ?
O20 C69 C70 F40 -40(3) . . . . ?
O20 C69 C70 F41 75(3) . . . . ?
O20 C69 C70 F42 -178(2) . . . . ?
O20 C69 C68 C67 -12(3) . . . . ?
N1 C2 C5 N2 15.3(11) . . . . ?
N1 C2 C5 C6 131.2(11) . . . . ?
N1 C2 C5 C4 -97.7(12) . . . . ?
F36 C65 C64 O18 -61.1(14) . . . . ?
F36 C65 C64 C63 118.8(13) . . . . ?
C49 N8 C54 N9 4.1(15) . . . . ?
C49 N8 C54 C55 -178.2(10) . . . . ?
C30 N3 C35 N4 -6.5(12) . . . . ?
C30 N3 C35 C12 172.1(9) . . . . ?
C7 N2 C5 C2 -12.6(13) . . . . ?
C7 N2 C5 C6 -134.2(11) . . . . ?
C7 N2 C5 C4 108.1(12) . . . . ?
C7 C8 C13 C12 173.5(7) . . . . ?
C7 N1 C2 C5 -15.2(13) . . . . ?
C7 N1 C2 C1 -138.3(11) . . . . ?
C7 N1 C2 C3 103.6(11) . . . . ?
C83 N14 C84 N13 2.2(15) . . . . ?
C83 N12 N13 C84 0.1(13) . . . . ?
C44 C45 C46 O14 2(3) . . . . ?
C44 C45 C46 C47 -179.1(14) . . . . ?
F34 C65 C64 O18 179.3(11) . . . . ?
F34 C65 C64 C63 -0.9(18) . . . . ?
C33 N4 C35 N3 -7.3(12) . . . . ?
C33 N4 C35 C12 174.1(9) . . . . ?
C86 C87 C88 O26 -1(2) . . . . ?
C86 C87 C88 C89 178.2(12) . . . . ?
O6 C22 C21 C20 -31(4) . . . . ?
O6 C22 C23 F11 14(5) . . . . ?
O6 C22 C23 F10 -93(3) . . . . ?
O6 C22 C23 F12 178(3) . . . . ?
C52 N9 O16 Ho2 111.6(11) . . . . ?
C52 N9 C54 N8 7.9(14) . . . . ?
C52 N9 C54 C55 -169.9(10) . . . . ?
C82 N11 C80 C77 20.6(12) . . . . ?
C82 N11 C80 C81 -98.1(13) . . . . ?
C82 N11 C80 C79 142.1(12) . . . . ?
C82 N10 C77 C80 18.8(12) . . . . ?
C82 N10 C77 C78 140.7(11) . . . . ?
C82 N10 C77 C76 -100.7(12) . . . . ?
C2 N1 C7 N2 8.0(13) . . . . ?
C2 N1 C7 C8 -170.3(10) . . . . ?
C35 N4 C33 C30 17.0(12) . . . . ?
C35 N4 C33 C32 141.8(11) . . . . ?
C35 N4 C33 C34 -97.2(12) . . . . ?
C35 N3 C30 C33 16.5(12) . . . . ?
C35 N3 C30 C29 -101.0(11) . . . . ?
C35 N3 C30 C31 143.3(11) . . . . ?
C35 C12 C11 C10 175.1(8) . . . . ?
C35 C12 C13 C8 -175.3(7) . . . . ?
C18 C17 C16 C15 -176.4(12) . . . . ?
C45 C44 C43 F27 -10(2) . . . . ?
C45 C44 C43 F26 106.5(15) . . . . ?
C45 C44 C43 F25 -137.1(14) . . . . ?
C45 C46 C47 F30 121.0(15) . . . . ?
C45 C46 C47 F29 3(2) . . . . ?
C45 C46 C47 F28 -121.2(15) . . . . ?
C5 N2 C7 C8 -178.5(10) . . . . ?
C5 N2 C7 N1 3.3(13) . . . . ?
F35 C65 C64 O18 58.4(15) . . . . ?
F35 C65 C64 C63 -121.7(13) . . . . ?
C48 C49 C52 N9 132.9(11) . . . . ?
C48 C49 C52 C53 -111.1(14) . . . . ?
C48 C49 C52 C51 17.9(16) . . . . ?
C16 C17 C18 F6 148.2(12) . . . . ?
C16 C17 C18 F4 30.7(16) . . . . ?
C16 C17 C18 F5 -89.2(15) . . . . ?
C16 C15 C14 F2 -118.3(14) . . . . ?
C16 C15 C14 F3 0.3(19) . . . . ?
C16 C15 C14 F1 121.2(15) . . . . ?
C62 C63 C64 O18 1(2) . . . . ?
C62 C63 C64 C65 -178.4(12) . . . . ?
C87 C86 C85 F51 0.6(19) . . . . ?
C87 C86 C85 F50 114.1(14) . . . . ?
C87 C86 C85 F49 -130.5(14) . . . . ?
C87 C88 C89 F52 7.5(17) . . . . ?
C87 C88 C89 F53 128.8(13) . . . . ?
C87 C88 C89 F54 -114.8(14) . . . . ?
C64 C63 C62 O17 -3(2) . . . . ?
C64 C63 C62 C61 178.4(12) . . . . ?
C29 C30 C33 N4 92.8(11) . . . . ?
C29 C30 C33 C32 -26.1(15) . . . . ?
C29 C30 C33 C34 -156.0(10) . . . . ?
C80 N11 C82 N10 -10.0(13) . . . . ?
C80 N11 C82 C59 169.1(10) . . . . ?
C31 C30 C33 N4 -139.2(11) . . . . ?
C31 C30 C33 C32 101.8(14) . . . . ?
C31 C30 C33 C34 -28.0(15) . . . . ?
C85 C86 C87 C88 -178.5(12) . . . . ?
C14 C15 C16 C17 177.2(12) . . . . ?
C78 C77 C80 N11 -139.8(10) . . . . ?
C78 C77 C80 C81 -27.6(15) . . . . ?
C78 C77 C80 C79 104.2(13) . . . . ?
C43 C44 C45 C46 -179.6(13) . . . . ?
C1 C2 C5 N2 132.9(11) . . . . ?
C1 C2 C5 C6 -111.2(14) . . . . ?
C1 C2 C5 C4 19.9(15) . . . . ?
C3 C2 C5 N2 -96.2(11) . . . . ?
C3 C2 C5 C6 19.7(16) . . . . ?
C3 C2 C5 C4 150.8(11) . . . . ?
C42 C41 C40 C39 179.9(16) . . . . ?
C50 C49 C52 N9 -98.4(12) . . . . ?
C50 C49 C52 C53 17.5(17) . . . . ?
C50 C49 C52 C51 146.5(12) . . . . ?
C40 C41 C42 F22 3(2) . . . . ?
C40 C41 C42 F23 124.1(19) . . . . ?
C40 C41 C42 F24 -117.3(19) . . . . ?
C40 C39 C38 F21 21(2) . . . . ?
C40 C39 C38 F19 142.6(16) . . . . ?
C40 C39 C38 F20 -102.1(18) . . . . ?
C38 C39 C40 C41 179.7(16) . . . . ?
C76 C77 C80 N11 92.8(11) . . . . ?
C76 C77 C80 C81 -155.0(11) . . . . ?
C76 C77 C80 C79 -23.2(16) . . . . ?
C75 C74 C73 C72 166.1(17) . . . . ?
C70 C69 C68 C67 -174.4(18) . . . . ?
C71 C72 C73 C74 177.2(17) . . . . ?
C66 C67 C68 C69 170.9(18) . . . . ?
C73 C74 C75 F48 52(3) . . . . ?
C73 C74 C75 F46 174.2(17) . . . . ?
C73 C74 C75 F47 -74(3) . . . . ?
C73 C72 C71 F45 112(2) . . . . ?
C73 C72 C71 F44 -6(3) . . . . ?
C73 C72 C71 F43 -116(3) . . . . ?
O26 C88 C89 F52 -173.1(11) . . . . ?
O26 C88 C89 F53 -51.8(15) . . . . ?
O26 C88 C89 F54 64.6(14) . . . . ?
F13 C24 C25 O7 54(3) . . . . ?
F13 C24 C25 C26 166.4(16) . . . . ?
C24 C25 C26 C27 -170.5(19) . . . . ?
F7 C19 C20 O5 42(4) . . . . ?
F7 C19 C20 C21 -129(3) . . . . ?
F18 C28 C27 O8 93(2) . . . . ?
F18 C28 C27 C26 -94(2) . . . . ?
F15 C24 C25 O7 -60(3) . . . . ?
F15 C24 C25 C26 52.9(19) . . . . ?
F16 C28 C27 O8 -155(2) . . . . ?
F16 C28 C27 C26 18(3) . . . . ?
F14 C24 C25 O7 177.7(19) . . . . ?
F14 C24 C25 C26 -70(2) . . . . ?
F17 C28 C27 O8 -30(6) . . . . ?
F17 C28 C27 C26 143(5) . . . . ?
C68 C67 C66 F37 173(2) . . . . ?
C68 C67 C66 F38 38(3) . . . . ?
C68 C67 C66 F39 -68(3) . . . . ?
C68 C69 C70 F40 120.0(19) . . . . ?
C68 C69 C70 F41 -125.3(17) . . . . ?
C68 C69 C70 F42 -18(3) . . . . ?
C25 C26 C27 O8 20(4) . . . . ?
C25 C26 C27 C28 -151(2) . . . . ?
C22 C21 C20 O5 16(4) . . . . ?
C22 C21 C20 C19 -173(3) . . . . ?
C21 C22 C23 F11 142(3) . . . . ?
C21 C22 C23 F10 35(3) . . . . ?
C21 C22 C23 F12 -54(4) . . . . ?
F8 C19 C20 O5 160(3) . . . . ?
F8 C19 C20 C21 -12(4) . . . . ?
C23 C22 C21 C20 -163(3) . . . . ?
F9 C19 C20 O5 -99(3) . . . . ?
F9 C19 C20 C21 90(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_Y-Cu
_database_code_depnum_ccdc_archive 'CCDC 2142419'
loop_
_audit_author_name
_audit_author_address
'CY Jin'
;Nankai University
China
;
_audit_update_record             
;
2022-03-26 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_Y-Cu                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.38 Report  
RESPONSE: the crystal was small and very weakly diffracting ( but by far
the best of the whole batch), and due to strong disorder, poor crystal 
quality etc, the R2 value is high.
;
# end Validation Reply Form

_audit_creation_date             2022-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C47 H34 Cu F30 N7 O14 Y), C84 H66 Cu F48 N14 O24 Y2'
_chemical_formula_sum            'C178 H134 Cu3 F108 N28 O52 Y4'
_chemical_formula_weight         6095.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   14.695(3)
_cell_length_b                   21.213(4)
_cell_length_c                   21.502(4)
_cell_angle_alpha                85.16(3)
_cell_angle_beta                 71.34(3)
_cell_angle_gamma                85.75(3)
_cell_volume                     6320(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7005
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.9103
_cell_measurement_theta_min      1.0016
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7616
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3029
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1425
_diffrn_reflns_av_unetI/netI     0.1949
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61433
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.491
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                10725
_reflns_number_total             22233
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2014)'
_refine_diff_density_max         2.213
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2143
_refine_ls_number_reflns         22233
_refine_ls_number_restraints     2277
_refine_ls_R_factor_all          0.2169
_refine_ls_R_factor_gt           0.1204
_refine_ls_restrained_S_all      1.514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1884P)²+0.6241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3026
_refine_ls_wR_factor_ref         0.3768
_refine_special_details          
'All the anions that coordinate with y are highly disordered over two sites with occupancy 0.531:0.469 '
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-C25 = O8-C27 = O6-C22 = O5-C20
 1.25 with sigma of 0.01
 F48-C75 = F47-C75 = F46-C75 = F41-C70 = F42-C70 = F40-C70 = F44-C71 = F43-C71
 = F45-C71 = F38-C66 = F37-C66 = F39-C66
 1.39 with sigma of 0.01
 F18-C28 = F17-C28 = F16-C28
 1.39 with sigma of 0.01
 F15-C24 = F14-C24 = F13-C24
 1.39 with sigma of 0.01
 F7-C19 = F9-C19 = F8-C19
 1.39 with sigma of 0.01
 F11-C23 = F10-C23 = F12-C23
 1.39 with sigma of 0.01
 O22-C74 = O21-C72 = O19-C67 = O20-C69
 1.25 with sigma of 0.01
 C25-C24 = C28-C27 = C23-C22 = C20-C19
 1.54 with sigma of 0.01
 C73-C72 = C74-C73 = C69-C68 = C68-C67
 1.39 with sigma of 0.01
 C75-C74 = C70-C69 = C67-C66 = C72-C71
 1.54 with sigma of 0.01
 C21-C20 = C22-C21 = C26-C25 = C27-C26
 1.39 with sigma of 0.01
 C23A-C22A = C28A-C27A = C25A-C24A = C20A-C19A
 1.54 with sigma of 0.01
 C75A-C74A = C72A-C71A = C67A-C66A = C70A-C69A
 1.5 with sigma of 0.01
 C27A-C26A = C26A-C25A = C21A-C20A = C22A-C21A
 1.39 with sigma of 0.01
 O8A-C27A = O7A-C25A = O6A-C22A = O5A-C20A
 1.25 with sigma of 0.01
 O22A-C74A = O21A-C72A = O19A-C67A = O20A-C69A
 1.25 with sigma of 0.01
 C69A-C68A = C68A-C67A = C74A-C73A = C73A-C72A
 1.39 with sigma of 0.01
 F41A-C70A = F42A-C70A = F40A-C70A = F39A-C66A = F38A-C66A = F37A-C66A = F46A-
 C75A = F48A-C75A = F47A-C75A = F44A-C71A = F45A-C71A = F43A-C71A
 1.39 with sigma of 0.01
 F14A-C24A = F13A-C24A = F15A-C24A = F7A-C19A = F9A-C19A = F8A-C19A = F12A-
 C23A = F10A-C23A = F11A-C23A = F17A-C28A = F16A-C28A = F18A-C28A
 1.39 with sigma of 0.01
 C52-C49 = C5-C2
 1.53 with sigma of 0.001
 C20-C19 = C25A-C24A = C28A-C27A = C25-C24 = C23-C22 = C20A-C19A = C23A-C22A =
 C28-C27 = C15-C14 = C18-C17 = C86-C85 = C89-C88 = C39-C38 = C42-C41 = C44-C43 =
  C47-C46 = C72A-C71A = C67-C66 = C70-C69 = C67A-C66A = C70A-C69A = C75-C74
 1.53 with sigma of 0.001
 C52-C49 = C52-C51 = C52-C53 = C52-N9
 1.39 with sigma of 0.001
 C52-C51 = C53-C52 = C50-C49 = C49-C48 = C77-C76 = C78-C77 = C81-C80 = C80-C79
 = C31-C30 = C30-C29 = C33-C32 = C34-C33 = C2-C1 = C3-C2 = C6-C5 = C5-C4
 1.52 with sigma of 0.001
 C69-F41
 2.4 with sigma of 0.02
 C74-F48
 2.4 with sigma of 0.02
 C69-F42
 2.4 with sigma of 0.02
 C72-F45
 2.4 with sigma of 0.02
 C67-F39
 2.4 with sigma of 0.02
 C67-F38
 2.4 with sigma of 0.02
 C67-F37
 2.4 with sigma of 0.02
 C72-F44
 2.4 with sigma of 0.02
 C72-F43
 2.4 with sigma of 0.02
 C25-F15 = C27-F18
 2.4 with sigma of 0.02
 C69-F40
 2.4 with sigma of 0.02
 O21-C73
 2.287 with sigma of 0.02
 O20-C68
 2.287 with sigma of 0.02
 O22-C73
 2.287 with sigma of 0.02
 O19-C68
 2.287 with sigma of 0.02
 O19-C66
 2.421 with sigma of 0.02
 O20-C70
 2.421 with sigma of 0.02
 O21-C71
 2.421 with sigma of 0.02
 C73-C71
 2.539 with sigma of 0.02
 C20A-F7A
 2.4 with sigma of 0.02
 C68-C66
 2.539 with sigma of 0.02
 C25A-F14A
 2.4 with sigma of 0.02
 C68-C70
 2.539 with sigma of 0.02
 C73-C75
 2.539 with sigma of 0.02
 C25A-F13A
 2.4 with sigma of 0.02
 C20A-F9A
 2.4 with sigma of 0.02
 C22A-F11A
 2.4 with sigma of 0.02
 C25A-F15A
 2.4 with sigma of 0.02
 C22A-F10A
 2.4 with sigma of 0.02
 C22A-F12A
 2.4 with sigma of 0.02
 O22A-C73A
 2.287 with sigma of 0.02
 C20A-F8A
 2.4 with sigma of 0.02
 O21A-C73A
 2.287 with sigma of 0.02
 C27A-F16A
 2.4 with sigma of 0.02
 O20A-C68A
 2.287 with sigma of 0.02
 O19A-C68A
 2.287 with sigma of 0.02
 O22A-C75A
 2.421 with sigma of 0.02
 C27A-F18A
 2.4 with sigma of 0.02
 C27A-F17A
 2.4 with sigma of 0.02
 O21A-C71A
 2.421 with sigma of 0.02
 O20A-C70A
 2.421 with sigma of 0.02
 O19A-C66A
 2.421 with sigma of 0.02
 C68A-C66A
 2.539 with sigma of 0.02
 C68A-C70A
 2.539 with sigma of 0.02
 O7A-C26A
 2.287 with sigma of 0.02
 C73A-C75A
 2.539 with sigma of 0.02
 O8A-C26A
 2.287 with sigma of 0.02
 O5A-C21A
 2.287 with sigma of 0.02
 C73A-C71A
 2.539 with sigma of 0.02
 O6A-C21A
 2.287 with sigma of 0.02
 O8A-C28A
 2.421 with sigma of 0.02
 O5A-C19A
 2.421 with sigma of 0.02
 O7A-C24A
 2.421 with sigma of 0.02
 O6A-C23A
 2.421 with sigma of 0.02
 C21A-C23A
 2.539 with sigma of 0.02
 C74-F47
 2.4 with sigma of 0.02
 C74-F46
 2.4 with sigma of 0.02
 O22-C75
 2.421 with sigma of 0.02
 F42-F41 \\sim F42-F40 \\sim F41-F40
 with sigma of 0.02
 F18-F17 \\sim F17-F16 \\sim F18-F16
 with sigma of 0.02
 F9-F8 \\sim F8-F7 \\sim F9-F7
 with sigma of 0.02
 F38-F37 \\sim F39-F38 \\sim F39-F37
 with sigma of 0.02
 F15-F13 \\sim F15-F14 \\sim F14-F13
 with sigma of 0.02
 F12-F11 \\sim F11-F10 \\sim F12-F10
 with sigma of 0.02
 F8-C20 \\sim F7-C20 \\sim F9-C20
 with sigma of 0.02
 F11-C22 \\sim F12-C22 \\sim F10-C22
 with sigma of 0.02
 F15-C25 \\sim F14-C25 \\sim F13-C25
 with sigma of 0.02
 F18-C27 \\sim F17-C27 \\sim F16-C27
 with sigma of 0.02
 F48-F47 \\sim F48-F46 \\sim F47-F46
 with sigma of 0.02
 F45-F43 \\sim F44-F43 \\sim F45-F44
 with sigma of 0.02
 F9A-F7A \\sim F8A-F7A \\sim F9A-F8A
 with sigma of 0.02
 F42A-F41A \\sim F41A-F40A \\sim F42A-F40A
 with sigma of 0.02
 F48A-F47A \\sim F47A-F46A \\sim F48A-F46A
 with sigma of 0.02
 F45A-F43A \\sim F45A-F44A \\sim F44A-F43A
 with sigma of 0.02
 F38A-F37A \\sim F39A-F37A \\sim F39A-F38A
 with sigma of 0.02
 F15A-F13A \\sim F14A-F13A \\sim F15A-F14A
 with sigma of 0.02
 F17A-F16A \\sim F18A-F16A \\sim F18A-F17A
 with sigma of 0.02
 F12A-F11A \\sim F12A-F10A \\sim F11A-F10A
 with sigma of 0.02
3. Restrained planarity
 O8, C27, C28, C26, C25, O7, C24
 with sigma of 0.1
 O22, C75, C74, C73, O21, C72, C71
 with sigma of 0.1
 O20, C69, C68, C70, O19, C67, C66
 with sigma of 0.1
 O6, C22, C23, C21, C20, O5, C19
 with sigma of 0.1
 O7A, C25A, C24A, C26A, C27A, O8A, C28A
 with sigma of 0.1
 O20A, C69A, C68A, O19A, C67A, C66A, C70A
 with sigma of 0.1
 O22A, C74A, C75A, C73A, C72A, O21A, C71A
 with sigma of 0.1
 O5A, C20A, C21A, C23A, C22A, O6A, C19A
 with sigma of 0.1
 O5A, C20A, C22A, O6A, C21A, C23A, C19A
 with sigma of 0.1
 C19, C20, O5, C21, C22, O6, C23
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O6 \\sim O5 \\sim O7 \\sim O8 \\sim F8 \\sim F10 \\sim F7 \\sim F9 \\sim C19
\\sim F13 \\sim F14 \\sim C24 \\sim C20 \\sim C23 \\sim F15 \\sim F18 \\sim F16
\\sim C28 \\sim C27 \\sim F17 \\sim F12 \\sim F11 \\sim C22 \\sim C21 \\sim C25
\\sim C26: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O7A \\sim F13A \\sim F18A \\sim O5A \\sim C27A \\sim F9A \\sim C25A \\sim C20A
\\sim F15A \\sim C19A \\sim C28A \\sim F7A \\sim O6A \\sim F8A \\sim C24A \\sim
F10A \\sim F14A \\sim C21A \\sim C26A \\sim C23A \\sim O8A \\sim C22A \\sim
F17A \\sim F12A \\sim F16A \\sim F11A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F47 \\sim O22 \\sim C75 \\sim F46 \\sim C74 \\sim F48 \\sim F45 \\sim C73 \\sim
C72 \\sim C71 \\sim F44 \\sim O20A \\sim F46A \\sim C70A \\sim F40A \\sim F41A
\\sim F42A \\sim C69A \\sim C68A \\sim O20 \\sim O21 \\sim O19 \\sim C67 \\sim
C70 \\sim C66 \\sim F40 \\sim F41 \\sim F42 \\sim F43 \\sim C69 \\sim F37 \\sim
F38 \\sim F39 \\sim C68 \\sim F47A \\sim O22A \\sim O21A \\sim O19A \\sim C75A
\\sim C67A \\sim C74A \\sim F48A \\sim C66A \\sim F45A \\sim C73A \\sim F43A
\\sim C72A \\sim C71A \\sim F44A \\sim F37A \\sim F38A \\sim F39A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C53 \\sim C52 \\sim C51: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 F47A, O22A, O20A, O21A, O19A, C75A, C67A, F46A, C74A, F48A, C70A, C66A, F40A,
 F45A, F41A, F42A, C73A, F43A, C72A, C71A, C69A, F44A, F37A, F38A, C68A, F39A,
 Y2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F47, O22, O20, O21, O19, C75, C67, F46, C74, F48, C70, C66, F40, F45, F41,
 F42, C73, F43, C72, C71, C69, F44, F37, F38, F39, C68, Y2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Y1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O6, F16, C25, O5, F12, O7, F15, O8, C27, F8, C22, F10, C23, F7, F18, F9, C28,
 C19, F17, F13, F11, F14, C21, C24, C26, C20, Y1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O7A, F13A, F18A, O5A, C27A, F9A, C25A, C20A, F15A, C19A, C28A, F7A, O6A, F8A,
 C24A, F10A, F14A, C21A, C26A, C23A, O8A, C22A, F17A, F12A, F16A, F11A, Y1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(O7A)=Sof(O5A)=Sof(F9A)=Sof(C20A)=Sof(C19A)=Sof(F7A)=Sof(F8A)=Sof(F10A)=
 Sof(C21A)=Sof(H21A)=Sof(C23A)=Sof(C22A)=Sof(F12A)=Sof(F11A)=Sof(O6A)=Sof(C25A)=
 Sof(C24A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(O8A)=
 Sof(C28A)=Sof(F17A)=Sof(F18A)=Sof(F16A)=1-FVAR(1)
 Sof(O6)=Sof(O5)=Sof(O7)=Sof(O8)=Sof(F8)=Sof(F10)=Sof(F7)=Sof(F9)=Sof(C19)=
 Sof(F13)=Sof(F14)=Sof(C24)=Sof(C20)=Sof(C23)=Sof(F15)=Sof(F18)=Sof(F16)=
 Sof(C28)=Sof(C27)=Sof(F17)=Sof(F12)=Sof(F11)=Sof(C22)=Sof(C21)=Sof(H21)=
 Sof(C25)=Sof(C26)=Sof(H26)=FVAR(1)
 Sof(F47A)=Sof(O22A)=Sof(O20A)=Sof(O21A)=Sof(O19A)=Sof(C75A)=Sof(C67A)=
 Sof(F46A)=Sof(C74A)=Sof(F48A)=Sof(C70A)=Sof(C66A)=Sof(F40A)=Sof(F45A)=
 Sof(F41A)=Sof(F42A)=Sof(C73A)=Sof(H73A)=Sof(F43A)=Sof(C72A)=Sof(C71A)=
 Sof(C69A)=Sof(F44A)=Sof(F37A)=Sof(F38A)=Sof(F39A)=Sof(C68A)=Sof(H68A)=1-FVAR(2)
 Sof(F47)=Sof(O22)=Sof(O20)=Sof(O21)=Sof(O19)=Sof(C75)=Sof(C67)=Sof(F46)=
 Sof(C74)=Sof(F48)=Sof(C70)=Sof(C66)=Sof(F40)=Sof(F45)=Sof(F41)=Sof(F42)=
 Sof(C73)=Sof(H73)=Sof(F43)=Sof(C72)=Sof(C71)=Sof(C69)=Sof(F44)=Sof(F37)=
 Sof(F38)=Sof(F39)=Sof(C68)=Sof(H68)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C58(H58), C60(H60), C56(H56), C37(H37), C63(H63), C11(H11), C9(H9),
 C13(H13), C84(H84), C83(H83), C87(H87), C45(H45), C16(H16), C40(H40), C73(H73),
  C21(H21), C26(H26), C68(H68), C21A(H21A), C26A(H26A), C73A(H73A), C68A(H68A)
7.b Fitted hexagon refined as free rotating group:
 C58(C59,C60,C55,C56,C57), C12(C11,C10,C9,C8,C13)
7.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C78(H78A,H78B,H78C), C48(H48A,H48B,H48C), C31(H31A,H31B,
 H31C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C51(H51A,H51B,H51C), C32(H32A,H32B,
 H32C), C1(H1A,H1B,H1C), C81(H81A,H81B,H81C), C3(H3A,H3B,H3C), C79(H79A,H79B,
 H79C), C76(H76A,H76B,H76C), C34(H34A,H34B,H34C), C50(H50A,H50B,H50C), C53(H53A,
 H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.33307(8) 0.36880(6) 0.33948(5) 0.0426(3) Uani 1 1 d . . . . .
Y2 Y -0.05128(8) 0.04865(5) 0.25414(5) 0.0392(3) Uani 1 1 d . . . . .
Cu2 Cu 0.000000 0.500000 0.000000 0.0315(5) Uani 1 2 d S . P . .
Cu1 Cu 0.47361(10) 0.30871(7) -0.15394(7) 0.0405(4) Uani 1 1 d . . . . .
F47 F 0.2330(8) -0.1114(8) 0.2934(7) 0.110(4) Uani 0.647(5) 1 d D U P A 1
N7 N 0.3750(6) 0.3306(4) -0.0703(4) 0.033(2) Uani 1 1 d . . . . .
N14 N -0.0409(6) 0.4377(4) 0.0773(4) 0.033(2) Uani 1 1 d . . . . .
O26 O 0.1362(6) 0.4972(4) 0.0087(4) 0.045(2) Uani 1 1 d . . . . .
O12 O 0.5775(6) 0.3077(4) -0.2371(4) 0.050(2) Uani 1 1 d . . . . .
O23 O 0.0015(6) 0.1015(4) 0.3278(4) 0.043(2) Uani 1 1 d . . . . .
N4 N 0.3211(7) 0.1585(4) 0.2165(5) 0.043(2) Uani 1 1 d . . . . .
O14 O 0.5703(6) 0.2930(4) -0.1091(4) 0.048(2) Uani 1 1 d . . . . .
N12 N -0.0325(6) 0.3544(4) 0.1396(4) 0.033(2) Uani 1 1 d . . . . .
N2 N 0.1283(6) 0.4335(5) 0.3084(4) 0.040(2) Uani 1 1 d . . . . .
O1 O 0.0584(6) 0.4787(4) 0.1731(4) 0.052(2) Uani 1 1 d . . . . .
O18 O -0.1534(6) 0.1373(4) 0.2868(4) 0.047(2) Uani 1 1 d . . . . .
O25 O -0.0349(5) 0.5804(4) 0.0633(4) 0.0417(19) Uani 1 1 d . . . . .
O4 O 0.4287(5) 0.3245(4) 0.2414(4) 0.0422(19) Uani 1 1 d . . . . .
O2 O 0.1731(5) 0.3994(4) 0.3425(4) 0.0416(19) Uani 1 1 d . . . . .
O9 O 0.2842(5) 0.2642(4) 0.3375(3) 0.0415(19) Uani 1 1 d . . . . .
O16 O 0.1034(5) 0.0621(3) 0.1796(4) 0.0410(19) Uani 1 1 d . . . . .
N3 N 0.3067(6) 0.2169(4) 0.2983(5) 0.040(2) Uani 1 1 d . . . . .
N11 N -0.0425(7) 0.2556(5) 0.3767(5) 0.045(2) Uani 1 1 d . . . . .
N5 N 0.3001(6) 0.3376(4) 0.0334(4) 0.031(2) Uani 1 1 d . . . . .
O6 O 0.3218(16) 0.4556(11) 0.4019(9) 0.056(4) Uani 0.531(8) 1 d D U P B 1
F52 F 0.3272(5) 0.5857(3) 0.0086(5) 0.072(2) Uani 1 1 d . . . . .
O3 O 0.3364(6) 0.4454(4) 0.2543(4) 0.048(2) Uani 1 1 d . . . . .
C36 C 0.3808(8) 0.3239(5) -0.0113(5) 0.034(3) Uani 1 1 d . . . . .
H36 H 0.438226 0.310382 -0.001694 0.041 Uiso 1 1 calc R U . . .
O11 O 0.3794(6) 0.3311(4) -0.1986(4) 0.051(2) Uani 1 1 d . . . . .
N9 N 0.1478(6) 0.0864(4) 0.1190(4) 0.039(2) Uani 1 1 d D . . . .
O13 O 0.4680(6) 0.2042(4) -0.1529(4) 0.045(2) Uani 1 1 d . . . . .
O17 O -0.0681(6) 0.1036(4) 0.1579(4) 0.046(2) Uani 1 1 d . . . . .
O24 O -0.0416(7) 0.3152(4) 0.3666(4) 0.060(2) Uani 1 1 d . . . . .
N10 N -0.0208(7) 0.1552(5) 0.3564(5) 0.045(3) Uani 1 1 d . . . . .
F54 F 0.3160(5) 0.4856(3) 0.0205(4) 0.068(2) Uani 1 1 d . . . . .
O5 O 0.2231(18) 0.3381(12) 0.4471(9) 0.045(3) Uani 0.531(8) 1 d D U P B 1
N8 N 0.2052(7) 0.1601(4) 0.0434(4) 0.042(2) Uani 1 1 d . . . . .
C58 C -0.0244(5) 0.2848(3) 0.2329(3) 0.037(3) Uani 1 1 d G . . . .
H58 H -0.066036 0.313899 0.261602 0.045 Uiso 1 1 calc R U . . .
C59 C 0.0124(5) 0.2302(3) 0.2586(2) 0.035(3) Uani 1 1 d G . . . .
C60 C 0.0733(5) 0.1876(3) 0.2166(3) 0.033(3) Uani 1 1 d G . . . .
H60 H 0.098444 0.150291 0.234200 0.040 Uiso 1 1 calc R U . . .
C55 C 0.0974(5) 0.1997(3) 0.1489(3) 0.039(3) Uani 1 1 d G . . . .
C56 C 0.0606(5) 0.2543(3) 0.1232(2) 0.035(3) Uani 1 1 d G . . . .
H56 H 0.077029 0.262607 0.076883 0.042 Uiso 1 1 calc R U . . .
C57 C -0.0003(5) 0.2969(3) 0.1652(3) 0.035(3) Uani 1 1 d G . . . .
O22 O 0.0609(16) -0.0180(7) 0.2884(12) 0.060(2) Uani 0.647(5) 1 d D U P A 1
N13 N -0.1168(7) 0.3873(4) 0.1742(5) 0.045(3) Uani 1 1 d . . . . .
O10 O 0.3197(6) 0.1414(4) 0.1626(4) 0.047(2) Uani 1 1 d . . . . .
O20 O -0.1304(13) -0.0061(8) 0.3516(12) 0.057(2) Uani 0.647(5) 1 d D U P A 1
O7 O 0.4269(13) 0.3142(15) 0.3979(9) 0.052(4) Uani 0.531(8) 1 d D U P B 1
N6 N 0.2343(6) 0.3560(4) 0.0012(4) 0.036(2) Uani 1 1 d . . . . .
O21 O -0.0349(15) -0.0447(6) 0.2056(13) 0.059(2) Uani 0.647(5) 1 d D U P A 1
C37 C 0.2825(8) 0.3513(5) -0.0598(5) 0.039(3) Uani 1 1 d . . . . .
H37 H 0.255511 0.361319 -0.094378 0.047 Uiso 1 1 calc R U . . .
O15 O 0.2248(7) 0.2145(4) 0.0136(4) 0.060(2) Uani 1 1 d . . . . .
C63 C -0.2008(9) 0.1761(6) 0.1947(6) 0.052(3) Uani 1 1 d . . . . .
H63 H -0.246605 0.202515 0.180752 0.062 Uiso 1 1 calc R U . . .
C7 C 0.1296(8) 0.4259(5) 0.2476(5) 0.034(3) Uani 1 1 d . . . . .
F36 F -0.2400(5) 0.2514(4) 0.3360(4) 0.069(2) Uani 1 1 d . . . . .
C12 C 0.2646(5) 0.2716(2) 0.2029(3) 0.030(2) Uani 1 1 d G . . . .
C11 C 0.2975(4) 0.2786(3) 0.1346(3) 0.030(2) Uani 1 1 d G . . . .
H11 H 0.336823 0.245857 0.110030 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2730(5) 0.3335(3) 0.1023(2) 0.034(3) Uani 1 1 d G . . . .
C9 C 0.2155(5) 0.3814(2) 0.1382(3) 0.033(3) Uani 1 1 d G . . . .
H9 H 0.198722 0.418955 0.116144 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1826(4) 0.3744(3) 0.2065(3) 0.028(2) Uani 1 1 d G . . . .
C13 C 0.2072(5) 0.3195(3) 0.2389(2) 0.036(3) Uani 1 1 d G . . . .
H13 H 0.184685 0.314740 0.285563 0.043 Uiso 1 1 calc R U . . .
C84 C -0.1160(9) 0.4363(5) 0.1340(6) 0.046(3) Uani 1 1 d . . . . .
H84 H -0.164926 0.469214 0.143493 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4730(7) 0.3485(5) 0.1856(5) 0.039(3) Uani 1 1 d D . . . .
F34 F -0.3367(6) 0.2504(5) 0.2799(5) 0.092(3) Uani 1 1 d . . . . .
C44 C 0.5432(10) 0.1716(5) -0.1574(6) 0.048(3) Uani 1 1 d D . . . .
C54 C 0.1478(9) 0.1507(5) 0.1058(5) 0.041(3) Uani 1 1 d . . . . .
N1 N 0.0736(6) 0.4720(4) 0.2286(5) 0.038(2) Uani 1 1 d . . . . .
C35 C 0.2967(8) 0.2175(6) 0.2395(6) 0.042(3) Uani 1 1 d . . . . .
C83 C 0.0115(8) 0.3865(5) 0.0832(5) 0.033(3) Uani 1 1 d . . . . .
H83 H 0.071296 0.374151 0.052349 0.040 Uiso 1 1 calc R U . . .
C30 C 0.3539(5) 0.1571(5) 0.3179(4) 0.040(3) Uani 1 1 d D . . . .
C86 C 0.0299(9) 0.6147(5) 0.0630(6) 0.047(3) Uani 1 1 d D . . . .
F26 F 0.5583(7) 0.1086(5) -0.2441(4) 0.091(3) Uani 1 1 d . . . . .
C87 C 0.1292(9) 0.6025(6) 0.0423(6) 0.045(3) Uani 1 1 d . . . . .
H87 H 0.168468 0.635080 0.045143 0.055 Uiso 1 1 calc R U . . .
F6 F 0.5155(7) 0.2445(4) 0.1488(4) 0.089(3) Uani 1 1 d . . . . .
C82 C -0.0161(8) 0.2144(6) 0.3293(5) 0.038(3) Uani 1 1 d . . . . .
F51 F 0.0597(7) 0.7171(4) 0.0874(6) 0.117(4) Uani 1 1 d . . . . .
F2 F 0.2992(7) 0.5324(4) 0.1618(4) 0.091(3) Uani 1 1 d . . . . .
C88 C 0.1754(6) 0.5447(5) 0.0171(5) 0.039(3) Uani 1 1 d D . . . .
C33 C 0.3373(7) 0.1113(5) 0.2699(6) 0.053(4) Uani 1 1 d D . . . .
F3 F 0.4491(6) 0.5303(4) 0.1051(4) 0.085(3) Uani 1 1 d . . . . .
C77 C -0.0638(6) 0.1542(5) 0.4316(5) 0.047(3) Uani 1 1 d D . . . .
O8 O 0.4877(15) 0.4141(12) 0.3044(13) 0.058(4) Uani 0.531(8) 1 d D U P B 1
C62 C -0.1293(10) 0.1426(6) 0.1483(6) 0.051(3) Uani 1 1 d . . . . .
O19 O -0.2037(14) 0.0237(9) 0.2521(11) 0.060(2) Uani 0.647(5) 1 d D U P A 1
C45 C 0.6233(9) 0.1891(6) -0.1416(6) 0.047(3) Uani 1 1 d . . . . .
H45 H 0.675822 0.158981 -0.146169 0.057 Uiso 1 1 calc R U . . .
F22 F 0.6527(7) 0.3063(6) -0.4071(4) 0.111(4) Uani 1 1 d . . . . .
F30 F 0.7007(7) 0.2715(6) -0.0403(5) 0.109(4) Uani 1 1 d . . . . .
F21 F 0.3256(7) 0.3675(6) -0.3434(4) 0.113(4) Uani 1 1 d . . . . .
F4 F 0.5521(7) 0.3170(4) 0.0776(4) 0.090(3) Uani 1 1 d . . . . .
F32 F -0.1451(9) 0.1022(5) 0.0547(5) 0.118(4) Uani 1 1 d . . . . .
C64 C -0.2070(8) 0.1722(6) 0.2589(6) 0.045(3) Uani 1 1 d . . . . .
C2 C 0.0160(6) 0.5098(5) 0.2860(5) 0.053(3) Uani 1 1 d D . . . .
F19 F 0.2441(7) 0.3874(6) -0.2439(5) 0.108(4) Uani 1 1 d . . . . .
C15 C 0.3969(9) 0.4540(5) 0.1965(6) 0.048(3) Uani 1 1 d D . . . .
C18 C 0.5444(10) 0.3026(6) 0.1407(6) 0.062(4) Uani 1 1 d D . . . .
F31 F -0.0341(8) 0.1659(5) 0.0383(4) 0.098(3) Uani 1 1 d . . . . .
C49 C 0.2511(7) 0.0968(5) 0.0146(4) 0.054(3) Uani 1 1 d D . . . .
F27 F 0.6203(8) 0.0680(4) -0.1746(6) 0.121(4) Uani 1 1 d . . . . .
F25 F 0.4673(7) 0.0767(4) -0.1520(5) 0.100(3) Uani 1 1 d . . . . .
C43 C 0.5479(10) 0.1055(5) -0.1821(7) 0.052(3) Uani 1 1 d D . . . .
C80 C -0.0487(6) 0.2215(6) 0.4431(5) 0.049(3) Uani 1 1 d D . . . .
F8 F 0.1677(13) 0.3312(8) 0.6155(6) 0.066(5) Uani 0.531(8) 1 d D U P B 1
F49 F -0.0489(8) 0.7107(4) 0.0455(5) 0.101(3) Uani 1 1 d . . . . .
F10 F 0.2638(15) 0.5731(7) 0.4740(12) 0.121(6) Uani 0.531(8) 1 d D U P B 1
F28 F 0.7633(7) 0.3099(6) -0.1383(6) 0.121(4) Uani 1 1 d . . . . .
C16 C 0.4627(8) 0.4099(6) 0.1601(6) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.501438 0.422072 0.116688 0.052 Uiso 1 1 calc R U . . .
F23 F 0.7046(10) 0.2498(8) -0.3393(5) 0.165(7) Uani 1 1 d . . . . .
F7 F 0.0608(9) 0.3333(9) 0.5666(7) 0.073(4) Uani 0.531(8) 1 d D U P B 1
F50 F -0.0758(8) 0.6773(5) 0.1423(5) 0.116(4) Uani 1 1 d . . . . .
C46 C 0.6302(7) 0.2474(6) -0.1198(6) 0.045(3) Uani 1 1 d D . . . .
C52 C 0.1958(6) 0.0516(4) 0.0650(4) 0.054(3) Uani 1 1 d D U . . .
C41 C 0.5666(9) 0.3122(7) -0.2920(6) 0.057(4) Uani 1 1 d D . . . .
C29 C 0.4586(6) 0.1706(6) 0.3058(6) 0.048(3) Uani 1 1 d D . . . .
H29A H 0.492450 0.132406 0.317989 0.072 Uiso 1 1 calc R U . . .
H29B H 0.461959 0.205046 0.332418 0.072 Uiso 1 1 calc R U . . .
H29C H 0.488741 0.182922 0.259099 0.072 Uiso 1 1 calc R U . . .
F53 F 0.3178(6) 0.5335(5) -0.0696(4) 0.095(3) Uani 1 1 d . . . . .
C5 C 0.0707(7) 0.4931(5) 0.3354(4) 0.050(3) Uani 1 1 d D . . . .
C65 C -0.2818(10) 0.2125(8) 0.3065(8) 0.063(4) Uani 1 1 d . . . . .
C47 C 0.7191(8) 0.2586(9) -0.1005(8) 0.073(5) Uani 1 1 d D . . . .
C78 C -0.0072(9) 0.1041(6) 0.4610(6) 0.066(4) Uani 1 1 d D . . . .
H78A H -0.016538 0.062195 0.448628 0.099 Uiso 1 1 calc R U . . .
H78B H -0.029976 0.105036 0.509043 0.099 Uiso 1 1 calc R U . . .
H78C H 0.061257 0.112722 0.444314 0.099 Uiso 1 1 calc R U . . .
F35 F -0.3393(6) 0.1780(5) 0.3548(5) 0.095(3) Uani 1 1 d . . . . .
C48 C 0.2461(10) 0.0983(7) -0.0550(4) 0.061(4) Uani 1 1 d D . . . .
H48A H 0.179799 0.108604 -0.054476 0.091 Uiso 1 1 calc R U . . .
H48B H 0.267269 0.056654 -0.072696 0.091 Uiso 1 1 calc R U . . .
H48C H 0.288152 0.130419 -0.082751 0.091 Uiso 1 1 calc R U . . .
C85 C -0.0077(10) 0.6807(5) 0.0863(7) 0.057(4) Uani 1 1 d D . . . .
F5 F 0.6284(7) 0.3014(6) 0.1463(6) 0.124(5) Uani 1 1 d . . . . .
F33 F -0.1809(10) 0.1993(6) 0.0634(5) 0.142(5) Uani 1 1 d . . . . .
C31 C 0.3073(9) 0.1402(7) 0.3908(4) 0.063(4) Uani 1 1 d D . . . .
H31A H 0.315406 0.174331 0.416258 0.095 Uiso 1 1 calc R U . . .
H31B H 0.337766 0.100720 0.403446 0.095 Uiso 1 1 calc R U . . .
H31C H 0.238553 0.134649 0.399650 0.095 Uiso 1 1 calc R U . . .
F9 F 0.1739(12) 0.2603(6) 0.5501(7) 0.082(4) Uani 0.531(8) 1 d D U P B 1
C75 C 0.1408(8) -0.1014(6) 0.3332(6) 0.080(3) Uani 0.647(5) 1 d D U P A 1
C67 C -0.2556(10) -0.0213(8) 0.2784(7) 0.068(2) Uani 0.647(5) 1 d D U P A 1
C19 C 0.1586(10) 0.3242(7) 0.5555(7) 0.056(3) Uani 0.531(8) 1 d D U P B 1
C6 C 0.0058(10) 0.4752(7) 0.4045(5) 0.077(5) Uani 1 1 d D . . . .
H6A H -0.035051 0.441272 0.402786 0.116 Uiso 1 1 calc R U . . .
H6B H -0.034720 0.512223 0.422745 0.116 Uiso 1 1 calc R U . . .
H6C H 0.045329 0.460410 0.432395 0.116 Uiso 1 1 calc R U . . .
F1 F 0.4027(10) 0.5627(4) 0.2013(6) 0.125(4) Uani 1 1 d . . . . .
C4 C 0.1460(9) 0.5384(6) 0.3355(8) 0.076(5) Uani 1 1 d D . . . .
H4A H 0.182959 0.519881 0.363896 0.114 Uiso 1 1 calc R U . . .
H4B H 0.114231 0.578650 0.352177 0.114 Uiso 1 1 calc R U . . .
H4C H 0.189487 0.545942 0.290623 0.114 Uiso 1 1 calc R U . . .
F46 F 0.1446(10) -0.0620(6) 0.3793(6) 0.092(3) Uani 0.647(5) 1 d D U P A 1
C14 C 0.3888(12) 0.5207(5) 0.1650(8) 0.073(5) Uani 1 1 d D . . . .
C51 C 0.1209(8) 0.0224(6) 0.0483(6) 0.078(5) Uani 1 1 d D U . . .
H51A H 0.080218 -0.001026 0.087306 0.117 Uiso 1 1 calc R U . . .
H51B H 0.150435 -0.006840 0.013567 0.117 Uiso 1 1 calc R U . . .
H51C H 0.081492 0.055316 0.032670 0.117 Uiso 1 1 calc R U . . .
C38 C 0.3056(9) 0.3454(11) -0.2801(7) 0.085(6) Uani 1 1 d D . . . .
C40 C 0.4848(10) 0.3241(7) -0.3090(6) 0.065(4) Uani 1 1 d . . . . .
H40 H 0.487888 0.325723 -0.353902 0.078 Uiso 1 1 calc R U . . .
C32 C 0.4220(9) 0.0664(6) 0.2384(7) 0.075(5) Uani 1 1 d D . . . .
H32A H 0.404131 0.039226 0.209950 0.112 Uiso 1 1 calc R U . . .
H32B H 0.439838 0.040107 0.272796 0.112 Uiso 1 1 calc R U . . .
H32C H 0.476816 0.090985 0.212043 0.112 Uiso 1 1 calc R U . . .
C39 C 0.3969(8) 0.3338(7) -0.2603(6) 0.060(4) Uani 1 1 d D . . . .
C1 C 0.0162(14) 0.5787(5) 0.2599(7) 0.102(7) Uani 1 1 d D . . . .
H1A H 0.082527 0.592003 0.242312 0.153 Uiso 1 1 calc R U . . .
H1B H -0.020306 0.605251 0.295675 0.153 Uiso 1 1 calc R U . . .
H1C H -0.013649 0.583286 0.224888 0.153 Uiso 1 1 calc R U . . .
C81 C 0.0442(8) 0.2352(7) 0.4550(7) 0.067(4) Uani 1 1 d D . . . .
H81A H 0.099121 0.217746 0.420448 0.100 Uiso 1 1 calc R U . . .
H81B H 0.044442 0.215717 0.497956 0.100 Uiso 1 1 calc R U . . .
H81C H 0.048916 0.281143 0.454435 0.100 Uiso 1 1 calc R U . . .
C3 C -0.0864(6) 0.4882(8) 0.3073(7) 0.079(5) Uani 1 1 d D . . . .
H3A H -0.111871 0.494737 0.270224 0.118 Uiso 1 1 calc R U . . .
H3B H -0.126586 0.512697 0.343735 0.118 Uiso 1 1 calc R U . . .
H3C H -0.086693 0.443079 0.321722 0.118 Uiso 1 1 calc R U . . .
F29 F 0.7838(7) 0.2104(5) -0.1104(7) 0.129(5) Uani 1 1 d . . . . .
F13 F 0.4858(12) 0.2276(7) 0.4736(9) 0.095(5) Uani 0.531(8) 1 d D U P B 1
C89 C 0.2854(6) 0.5394(6) -0.0061(7) 0.051(3) Uani 1 1 d D . . . .
C79 C -0.1308(11) 0.2556(8) 0.4931(6) 0.095(6) Uani 1 1 d D . . . .
H79A H -0.107025 0.292887 0.505794 0.142 Uiso 1 1 calc R U . . .
H79B H -0.156780 0.226992 0.532033 0.142 Uiso 1 1 calc R U . . .
H79C H -0.181566 0.269024 0.473613 0.142 Uiso 1 1 calc R U . . .
F14 F 0.4549(12) 0.3135(9) 0.5298(6) 0.111(5) Uani 0.531(8) 1 d D U P B 1
C24 C 0.5103(10) 0.2890(8) 0.4719(7) 0.085(4) Uani 0.531(8) 1 d D U P B 1
C74 C 0.0794(8) -0.0758(7) 0.2902(5) 0.068(2) Uani 0.647(5) 1 d D U P A 1
C61 C -0.1195(13) 0.1538(9) 0.0737(8) 0.075(5) Uani 1 1 d . . . . .
C20 C 0.2170(9) 0.3662(7) 0.4972(7) 0.053(3) Uani 0.531(8) 1 d D U P B 1
F48 F 0.1099(11) -0.1567(6) 0.3671(7) 0.092(4) Uani 0.647(5) 1 d D U P A 1
C76 C -0.1666(6) 0.1345(7) 0.4477(7) 0.070(4) Uani 1 1 d D . . . .
H76A H -0.200387 0.163233 0.423386 0.106 Uiso 1 1 calc R U . . .
H76B H -0.199496 0.136460 0.495049 0.106 Uiso 1 1 calc R U . . .
H76C H -0.166069 0.091108 0.435132 0.106 Uiso 1 1 calc R U . . .
C34 C 0.2446(9) 0.0765(7) 0.2971(8) 0.086(6) Uani 1 1 d D . . . .
H34A H 0.192393 0.105717 0.320468 0.129 Uiso 1 1 calc R U . . .
H34B H 0.253003 0.041215 0.327635 0.129 Uiso 1 1 calc R U . . .
H34C H 0.228555 0.060038 0.260874 0.129 Uiso 1 1 calc R U . . .
C42 C 0.6635(10) 0.3039(11) -0.3459(6) 0.087(6) Uani 1 1 d D . . . .
C50 C 0.3558(7) 0.1019(7) 0.0099(7) 0.067(4) Uani 1 1 d D . . . .
H50A H 0.382798 0.137579 -0.021001 0.101 Uiso 1 1 calc R U . . .
H50B H 0.392194 0.062650 -0.005800 0.101 Uiso 1 1 calc R U . . .
H50C H 0.359961 0.108903 0.053349 0.101 Uiso 1 1 calc R U . . .
C53 C 0.2521(10) -0.0017(6) 0.0835(7) 0.084(5) Uani 1 1 d D U . . .
H53A H 0.293967 -0.020999 0.043744 0.125 Uiso 1 1 calc R U . . .
H53B H 0.208743 -0.033248 0.111182 0.125 Uiso 1 1 calc R U . . .
H53C H 0.291497 0.013100 0.107916 0.125 Uiso 1 1 calc R U . . .
F20 F 0.2593(9) 0.2904(7) -0.2699(7) 0.140(5) Uani 1 1 d . . . . .
C70 C -0.1948(8) -0.0864(5) 0.4324(5) 0.066(2) Uani 0.647(5) 1 d D U P A 1
C66 C -0.3343(8) -0.0322(6) 0.2486(6) 0.081(3) Uani 0.647(5) 1 d D U P A 1
C23 C 0.3246(12) 0.5213(7) 0.4789(7) 0.091(4) Uani 0.531(8) 1 d D U P B 1
F40 F -0.2029(9) -0.0473(6) 0.4820(6) 0.071(3) Uani 0.647(5) 1 d D U P A 1
F45 F 0.0217(11) -0.1422(9) 0.1133(6) 0.095(4) Uani 0.647(5) 1 d D U P A 1
F41 F -0.1104(7) -0.1219(5) 0.4237(6) 0.075(3) Uani 0.647(5) 1 d D U P A 1
F42 F -0.2691(8) -0.1259(5) 0.4526(6) 0.071(3) Uani 0.647(5) 1 d D U P A 1
F24 F 0.7196(9) 0.3488(9) -0.3492(6) 0.183(8) Uani 1 1 d . . . . .
C73 C 0.0482(14) -0.1178(8) 0.2566(9) 0.073(3) Uani 0.647(5) 1 d D U P A 1
H73 H 0.067481 -0.161313 0.260605 0.088 Uiso 0.647(5) 1 calc R U P A 1
F43 F -0.1315(9) -0.1430(7) 0.1872(7) 0.098(3) Uani 0.647(5) 1 d D U P A 1
C72 C -0.0089(13) -0.1006(6) 0.2176(9) 0.069(2) Uani 0.647(5) 1 d D U P A 1
C71 C -0.0336(10) -0.1509(6) 0.1784(7) 0.085(2) Uani 0.647(5) 1 d D U P A 1
C69 C -0.1906(9) -0.0473(6) 0.3685(6) 0.061(2) Uani 0.647(5) 1 d D U P A 1
F15 F 0.6027(10) 0.2868(9) 0.4732(8) 0.103(5) Uani 0.531(8) 1 d D U P B 1
F44 F -0.0145(11) -0.2114(5) 0.2005(7) 0.100(3) Uani 0.647(5) 1 d D U P A 1
F37 F -0.3188(10) -0.0046(8) 0.1869(6) 0.099(4) Uani 0.647(5) 1 d D U P A 1
F18 F 0.6985(11) 0.4561(10) 0.3257(9) 0.103(5) Uani 0.531(8) 1 d D U P B 1
F16 F 0.5868(12) 0.5215(6) 0.3014(10) 0.116(5) Uani 0.531(8) 1 d D U P B 1
F38 F -0.3430(12) -0.0950(6) 0.2439(8) 0.111(4) Uani 0.647(5) 1 d D U P A 1
C28 C 0.6255(11) 0.4608(7) 0.2986(7) 0.085(4) Uani 0.531(8) 1 d D U P B 1
F39 F -0.4219(9) -0.0095(8) 0.2867(7) 0.109(4) Uani 0.647(5) 1 d D U P A 1
C27 C 0.5506(10) 0.4118(7) 0.3318(7) 0.066(4) Uani 0.531(8) 1 d D U P B 1
F17 F 0.6670(10) 0.4478(9) 0.2337(7) 0.089(5) Uani 0.531(8) 1 d D U P B 1
F12 F 0.3266(16) 0.5266(10) 0.5411(8) 0.128(6) Uani 0.531(8) 1 d D U P B 1
F11 F 0.4103(12) 0.5444(8) 0.4410(9) 0.120(6) Uani 0.531(8) 1 d D U P B 1
C22 C 0.2942(10) 0.4589(7) 0.4625(8) 0.067(4) Uani 0.531(8) 1 d D U P B 1
C21 C 0.2514(15) 0.4180(8) 0.5155(9) 0.061(4) Uani 0.531(8) 1 d D U P B 1
H21 H 0.246282 0.424677 0.559629 0.074 Uiso 0.531(8) 1 calc R U P B 1
C25 C 0.4971(12) 0.3297(9) 0.4129(7) 0.062(4) Uani 0.531(8) 1 d D U P B 1
C26 C 0.5639(15) 0.3753(10) 0.3851(10) 0.070(4) Uani 0.531(8) 1 d D U P B 1
H26 H 0.615323 0.381161 0.401540 0.084 Uiso 0.531(8) 1 calc R U P B 1
C68 C -0.2535(12) -0.0568(8) 0.3350(7) 0.064(3) Uani 0.647(5) 1 d D U P A 1
H68 H -0.297671 -0.089422 0.351554 0.077 Uiso 0.647(5) 1 calc R U P A 1
O7A O 0.227(2) 0.3434(15) 0.4430(9) 0.060(4) Uani 0.469(8) 1 d D U P B 2
O5A O 0.3197(19) 0.4468(13) 0.4062(11) 0.071(5) Uani 0.469(8) 1 d D U P B 2
F9A F 0.3004(16) 0.4781(9) 0.5384(7) 0.112(6) Uani 0.469(8) 1 d D U P B 2
C20A C 0.3729(13) 0.4812(8) 0.4227(7) 0.080(5) Uani 0.469(8) 1 d D U P B 2
C19A C 0.3242(12) 0.5193(7) 0.4830(7) 0.094(5) Uani 0.469(8) 1 d D U P B 2
F7A F 0.2387(13) 0.5489(9) 0.4797(12) 0.104(6) Uani 0.469(8) 1 d D U P B 2
F8A F 0.3815(15) 0.5641(9) 0.4904(10) 0.112(6) Uani 0.469(8) 1 d D U P B 2
F10A F 0.6326(16) 0.4949(13) 0.2398(9) 0.129(7) Uani 0.469(8) 1 d D U P B 2
C21A C 0.4700(13) 0.4838(10) 0.3883(9) 0.086(5) Uani 0.469(8) 1 d D U P B 2
H21A H 0.506059 0.511098 0.403147 0.104 Uiso 0.469(8) 1 calc R U P B 2
C23A C 0.6257(10) 0.4605(9) 0.2988(8) 0.111(5) Uani 0.469(8) 1 d D U P B 2
C22A C 0.5191(10) 0.4499(9) 0.3340(9) 0.089(5) Uani 0.469(8) 1 d D U P B 2
F12A F 0.6614(16) 0.4965(12) 0.3354(10) 0.122(7) Uani 0.469(8) 1 d D U P B 2
F11A F 0.6782(15) 0.4038(10) 0.2872(14) 0.155(8) Uani 0.469(8) 1 d D U P B 2
O6A O 0.4784(19) 0.4127(14) 0.3108(15) 0.079(5) Uani 0.469(8) 1 d D U P B 2
C25A C 0.2330(10) 0.3276(8) 0.4990(8) 0.064(4) Uani 0.469(8) 1 d D U P B 2
C24A C 0.1421(10) 0.3297(8) 0.5588(7) 0.071(4) Uani 0.469(8) 1 d D U P B 2
F13A F 0.0641(11) 0.3592(10) 0.5446(9) 0.080(5) Uani 0.469(8) 1 d D U P B 2
F14A F 0.1529(17) 0.3606(10) 0.6089(9) 0.089(6) Uani 0.469(8) 1 d D U P B 2
F15A F 0.1151(14) 0.2698(8) 0.5828(9) 0.100(6) Uani 0.469(8) 1 d D U P B 2
C26A C 0.3197(12) 0.3099(14) 0.5099(10) 0.073(5) Uani 0.469(8) 1 d D U P B 2
H26A H 0.318962 0.301208 0.554108 0.088 Uiso 0.469(8) 1 calc R U P B 2
C27A C 0.4079(10) 0.3039(13) 0.4604(9) 0.085(5) Uani 0.469(8) 1 d D U P B 2
O8A O 0.4147(18) 0.316(2) 0.4010(10) 0.078(5) Uani 0.469(8) 1 d D U P B 2
C28A C 0.4994(10) 0.2800(9) 0.4762(8) 0.107(5) Uani 0.469(8) 1 d D U P B 2
F17A F 0.5757(12) 0.3163(11) 0.4426(10) 0.133(6) Uani 0.469(8) 1 d D U P B 2
F18A F 0.5281(16) 0.2191(9) 0.4579(11) 0.114(7) Uani 0.469(8) 1 d D U P B 2
F16A F 0.4893(14) 0.2796(12) 0.5416(7) 0.128(7) Uani 0.469(8) 1 d D U P B 2
F47A F -0.014(2) -0.1342(18) 0.1105(12) 0.095(5) Uani 0.353(5) 1 d D U P A 2
O22A O -0.041(3) -0.0414(12) 0.202(2) 0.063(3) Uani 0.353(5) 1 d D U P A 2
O20A O 0.060(3) -0.0180(13) 0.288(2) 0.062(3) Uani 0.353(5) 1 d D U P A 2
O21A O -0.196(2) 0.0278(16) 0.244(2) 0.063(3) Uani 0.353(5) 1 d D U P A 2
O19A O -0.134(2) -0.0002(13) 0.349(2) 0.059(3) Uani 0.353(5) 1 d D U P A 2
C75A C -0.0466(14) -0.1486(10) 0.1774(12) 0.086(3) Uani 0.353(5) 1 d D U P A 2
C67A C -0.1284(13) -0.0554(12) 0.3731(14) 0.065(3) Uani 0.353(5) 1 d D U P A 2
F46A F 0.0292(16) -0.1714(13) 0.1986(13) 0.096(4) Uani 0.353(5) 1 d D U P A 2
C74A C -0.0918(17) -0.0850(10) 0.2001(11) 0.073(3) Uani 0.353(5) 1 d D U P A 2
F48A F -0.1101(19) -0.1963(12) 0.1893(14) 0.108(5) Uani 0.353(5) 1 d D U P A 2
C70A C 0.1383(12) -0.1132(10) 0.3161(10) 0.082(3) Uani 0.353(5) 1 d D U P A 2
C66A C -0.2176(12) -0.0796(9) 0.4266(10) 0.073(3) Uani 0.353(5) 1 d D U P A 2
F40A F 0.1918(19) -0.0838(12) 0.3467(13) 0.091(4) Uani 0.353(5) 1 d D U P A 2
F45A F -0.365(2) 0.0149(13) 0.2006(11) 0.091(4) Uani 0.353(5) 1 d D U P A 2
F41A F 0.1950(17) -0.1171(12) 0.2515(10) 0.093(5) Uani 0.353(5) 1 d D U P A 2
F42A F 0.130(2) -0.1746(11) 0.3419(13) 0.100(5) Uani 0.353(5) 1 d D U P A 2
C73A C -0.1916(17) -0.0761(14) 0.2206(18) 0.077(3) Uani 0.353(5) 1 d D U P A 2
H73A H -0.228410 -0.110656 0.219406 0.092 Uiso 0.353(5) 1 calc R U P A 2
F43A F -0.3929(17) 0.0312(10) 0.3046(11) 0.089(5) Uani 0.353(5) 1 d D U P A 2
C72A C -0.2405(12) -0.0196(12) 0.2426(18) 0.072(3) Uani 0.353(5) 1 d D U P A 2
C71A C -0.3494(12) -0.0111(9) 0.2572(10) 0.081(3) Uani 0.353(5) 1 d D U P A 2
C69A C 0.0484(14) -0.0705(10) 0.3195(12) 0.069(3) Uani 0.353(5) 1 d D U P A 2
F44A F -0.4001(18) -0.0649(11) 0.2770(12) 0.078(4) Uani 0.353(5) 1 d D U P A 2
F37A F -0.2930(15) -0.0762(10) 0.4011(11) 0.080(4) Uani 0.353(5) 1 d D U P A 2
F38A F -0.2110(19) -0.1406(9) 0.4521(12) 0.081(4) Uani 0.353(5) 1 d D U P A 2
F39A F -0.245(2) -0.0413(12) 0.4788(13) 0.082(5) Uani 0.353(5) 1 d D U P A 2
C68A C -0.0405(12) -0.0891(14) 0.3609(13) 0.070(4) Uani 0.353(5) 1 d D U P A 2
H68A H -0.041257 -0.129539 0.383576 0.084 Uiso 0.353(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O4 2.356(8) . ?
Y1 O2 2.374(7) . ?
Y1 O9 2.390(8) . ?
Y1 O6 2.335(19) . ?
Y1 O3 2.334(8) . ?
Y1 O5 2.43(2) . ?
Y1 O7 2.33(2) . ?
Y1 O8 2.40(2) . ?
Y1 O7A 2.32(2) . ?
Y1 O5A 2.24(2) . ?
Y1 O6A 2.27(2) . ?
Y1 O8A 2.24(2) . ?
Y2 O23 2.362(8) . ?
Y2 O18 2.326(8) . ?
Y2 O16 2.346(8) . ?
Y2 O17 2.362(8) . ?
Y2 O22 2.349(19) . ?
Y2 O20 2.307(17) . ?
Y2 O21 2.277(17) . ?
Y2 O19 2.354(16) . ?
Y2 O22A 2.26(3) . ?
Y2 O20A 2.33(3) . ?
Y2 O21A 2.29(3) . ?
Y2 O19A 2.23(3) . ?
Cu2 N14 1.994(8) 2_565 ?
Cu2 N14 1.994(8) . ?
Cu2 O26 2.066(8) 2_565 ?
Cu2 O26 2.066(8) . ?
Cu2 O25 2.200(8) . ?
Cu2 O25 2.200(8) 2_565 ?
Cu1 N7 1.980(8) . ?
Cu1 O12 1.945(8) . ?
Cu1 O14 1.952(8) . ?
Cu1 O11 1.934(8) . ?
Cu1 O13 2.222(8) . ?
F47 C75 1.363(9) . ?
N7 C36 1.294(13) . ?
N7 C37 1.351(13) . ?
N14 C84 1.358(14) . ?
N14 C83 1.305(13) . ?
O26 C88 1.250(12) . ?
O12 C41 1.236(14) . ?
O23 N10 1.309(12) . ?
N4 O10 1.251(11) . ?
N4 C35 1.365(14) . ?
N4 C33 1.524(13) . ?
O14 C46 1.241(13) . ?
N12 C57 1.408(9) . ?
N12 N13 1.395(12) . ?
N12 C83 1.333(13) . ?
N2 O2 1.282(11) . ?
N2 C7 1.324(13) . ?
N2 C5 1.517(14) . ?
O1 N1 1.276(11) . ?
O18 C64 1.292(13) . ?
O25 C86 1.239(13) . ?
O4 C17 1.252(12) . ?
O9 N3 1.319(12) . ?
O16 N9 1.334(10) . ?
N3 C35 1.318(14) . ?
N3 C30 1.494(13) . ?
N11 O24 1.266(12) . ?
N11 C82 1.342(14) . ?
N11 C80 1.524(14) . ?
N5 C36 1.297(13) . ?
N5 N6 1.376(11) . ?
N5 C10 1.402(9) . ?
O6 C22 1.241(10) . ?
F52 C89 1.308(13) . ?
O3 C15 1.284(14) . ?
C36 H36 0.9500 . ?
O11 C39 1.265(14) . ?
N9 C54 1.370(13) . ?
N9 C52 1.3908(12) . ?
O13 C44 1.242(13) . ?
O17 C62 1.231(14) . ?
N10 C82 1.337(15) . ?
N10 C77 1.535(14) . ?
F54 C89 1.345(13) . ?
O5 C20 1.250(10) . ?
N8 O15 1.278(11) . ?
N8 C54 1.344(13) . ?
N8 C49 1.541(14) . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C58 C57 1.3900 . ?
C59 C60 1.3900 . ?
C59 C82 1.457(11) . ?
C60 H60 0.9500 . ?
C60 C55 1.3900 . ?
C55 C56 1.3900 . ?
C55 C54 1.449(13) . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
O22 C74 1.236(9) . ?
N13 C84 1.293(14) . ?
O20 C69 1.238(9) . ?
O7 C25 1.247(10) . ?
N6 C37 1.285(13) . ?
O21 C72 1.251(9) . ?
C37 H37 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.395(18) . ?
C63 C64 1.350(17) . ?
C7 C8 1.474(12) . ?
C7 N1 1.354(13) . ?
F36 C65 1.368(16) . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C12 C35 1.471(12) . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 C13 1.3900 . ?
C13 H13 0.9500 . ?
C84 H84 0.9500 . ?
C17 C18 1.5300(12) . ?
C17 C16 1.388(16) . ?
F34 C65 1.321(15) . ?
C44 C45 1.407(16) . ?
C44 C43 1.5300(11) . ?
N1 C2 1.511(13) . ?
C83 H83 0.9500 . ?
C30 C33 1.560(15) . ?
C30 C29 1.5199(11) . ?
C30 C31 1.5199(12) . ?
C86 C87 1.393(17) . ?
C86 C85 1.5301(11) . ?
F26 C43 1.288(14) . ?
C87 H87 0.9500 . ?
C87 C88 1.419(16) . ?
F6 C18 1.313(15) . ?
F51 C85 1.307(14) . ?
F2 C14 1.345(16) . ?
C88 C89 1.5301(11) . ?
C33 C32 1.5201(12) . ?
C33 C34 1.5202(12) . ?
F3 C14 1.318(17) . ?
C77 C80 1.513(15) . ?
C77 C78 1.5200(11) . ?
C77 C76 1.5199(11) . ?
O8 C27 1.241(10) . ?
C62 C61 1.563(18) . ?
O19 C67 1.248(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(16) . ?
F22 C42 1.373(17) . ?
F30 C47 1.285(16) . ?
F21 C38 1.346(16) . ?
F4 C18 1.336(14) . ?
F32 C61 1.319(19) . ?
C64 C65 1.509(17) . ?
C2 C5 1.5301(11) . ?
C2 C1 1.5201(11) . ?
C2 C3 1.5200(11) . ?
F19 C38 1.328(19) . ?
C15 C16 1.388(16) . ?
C15 C14 1.5300(11) . ?
C18 F5 1.276(16) . ?
F31 C61 1.274(18) . ?
C49 C52 1.4603(9) . ?
C49 C48 1.5201(11) . ?
C49 C50 1.5201(11) . ?
F27 C43 1.324(14) . ?
F25 C43 1.320(14) . ?
C80 C81 1.5199(11) . ?
C80 C79 1.5198(12) . ?
F8 C19 1.361(10) . ?
F49 C85 1.315(14) . ?
F10 C23 1.383(10) . ?
F28 C47 1.373(19) . ?
C16 H16 0.9500 . ?
F23 C42 1.28(2) . ?
F7 C19 1.381(10) . ?
F50 C85 1.296(15) . ?
C46 C47 1.5300(11) . ?
C52 C51 1.4551(8) . ?
C52 C53 1.4553(9) . ?
C41 C40 1.363(18) . ?
C41 C42 1.5300(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
F53 C89 1.309(14) . ?
C5 C6 1.5201(12) . ?
C5 C4 1.5200(11) . ?
C65 F35 1.315(18) . ?
C47 F29 1.326(17) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
F33 C61 1.325(18) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
F9 C19 1.365(10) . ?
C75 F46 1.368(9) . ?
C75 C74 1.5300(11) . ?
C75 F48 1.355(9) . ?
C67 C66 1.5301(11) . ?
C67 C68 1.384(9) . ?
C19 C20 1.5299(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
F1 C14 1.300(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C38 C39 1.5300(11) . ?
C38 F20 1.36(2) . ?
C40 H40 0.9500 . ?
C40 C39 1.393(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
F13 C24 1.372(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
F14 C24 1.371(10) . ?
C24 F15 1.364(10) . ?
C24 C25 1.5300(11) . ?
C74 C73 1.382(9) . ?
C20 C21 1.378(10) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C42 F24 1.29(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C70 F40 1.374(9) . ?
C70 F41 1.370(9) . ?
C70 F42 1.362(9) . ?
C70 C69 1.5301(11) . ?
C66 F37 1.359(9) . ?
C66 F38 1.363(9) . ?
C66 F39 1.363(9) . ?
C23 F12 1.361(10) . ?
C23 F11 1.363(10) . ?
C23 C22 1.5299(11) . ?
F45 C71 1.379(10) . ?
C73 H73 0.9500 . ?
C73 C72 1.376(9) . ?
F43 C71 1.388(10) . ?
C72 C71 1.546(9) . ?
C71 F44 1.372(9) . ?
C69 C68 1.376(9) . ?
F18 C28 1.370(10) . ?
F16 C28 1.367(10) . ?
C28 C27 1.5300(12) . ?
C28 F17 1.376(10) . ?
C27 C26 1.386(10) . ?
C22 C21 1.379(10) . ?
C21 H21 0.9500 . ?
C25 C26 1.387(10) . ?
C26 H26 0.9500 . ?
C68 H68 0.9500 . ?
O7A C25A 1.250(9) . ?
O5A C20A 1.254(10) . ?
F9A C19A 1.382(10) . ?
C20A C19A 1.5301(12) . ?
C20A C21A 1.384(10) . ?
C19A F7A 1.382(10) . ?
C19A F8A 1.367(10) . ?
F10A C23A 1.388(10) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.389(9) . ?
C23A C22A 1.5302(12) . ?
C23A F12A 1.378(10) . ?
C23A F11A 1.377(10) . ?
C22A O6A 1.246(9) . ?
C25A C24A 1.5299(12) . ?
C25A C26A 1.388(10) . ?
C24A F13A 1.373(10) . ?
C24A F14A 1.363(10) . ?
C24A F15A 1.367(10) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.394(10) . ?
C27A O8A 1.255(9) . ?
C27A C28A 1.5301(11) . ?
C28A F17A 1.375(10) . ?
C28A F18A 1.378(10) . ?
C28A F16A 1.365(10) . ?
F47A C75A 1.377(10) . ?
O22A C74A 1.249(10) . ?
O20A C69A 1.244(9) . ?
O21A C72A 1.246(9) . ?
O19A C67A 1.245(10) . ?
C75A F46A 1.375(10) . ?
C75A C74A 1.506(10) . ?
C75A F48A 1.380(10) . ?
C67A C66A 1.5297(12) . ?
C67A C68A 1.388(9) . ?
C74A C73A 1.393(10) . ?
C70A F40A 1.383(10) . ?
C70A F41A 1.379(10) . ?
C70A F42A 1.371(10) . ?
C70A C69A 1.5297(12) . ?
C66A F37A 1.378(10) . ?
C66A F38A 1.370(10) . ?
C66A F39A 1.379(10) . ?
F45A C71A 1.373(10) . ?
C73A H73A 0.9500 . ?
C73A C72A 1.387(9) . ?
F43A C71A 1.380(10) . ?
C72A C71A 1.5297(11) . ?
C71A F44A 1.372(10) . ?
C69A C68A 1.388(9) . ?
C68A H68A 0.9500 . ?

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
O4 Y1 O2 114.5(3) . . ?
O4 Y1 O9 70.8(3) . . ?
O4 Y1 O5 140.8(6) . . ?
O4 Y1 O8 71.0(6) . . ?
O2 Y1 O9 83.9(3) . . ?
O2 Y1 O5 70.6(5) . . ?
O2 Y1 O8 138.2(6) . . ?
O9 Y1 O5 71.3(6) . . ?
O9 Y1 O8 132.5(6) . . ?
O6 Y1 O4 141.6(5) . . ?
O6 Y1 O2 85.7(6) . . ?
O6 Y1 O9 146.6(5) . . ?
O6 Y1 O5 75.4(7) . . ?
O6 Y1 O8 72.5(8) . . ?
O3 Y1 O4 73.4(3) . . ?
O3 Y1 O2 70.8(3) . . ?
O3 Y1 O9 121.3(3) . . ?
O3 Y1 O6 84.4(6) . . ?
O3 Y1 O5 137.3(6) . . ?
O3 Y1 O8 72.0(6) . . ?
O7 Y1 O4 91.0(6) . . ?
O7 Y1 O2 144.3(5) . . ?
O7 Y1 O9 81.5(7) . . ?
O7 Y1 O6 88.8(9) . . ?
O7 Y1 O3 143.7(6) . . ?
O7 Y1 O5 73.8(7) . . ?
O7 Y1 O8 72.0(8) . . ?
O8 Y1 O5 132.9(8) . . ?
O7A Y1 O4 142.8(8) . . ?
O7A Y1 O2 70.0(7) . . ?
O7A Y1 O9 73.3(8) . . ?
O7A Y1 O3 135.9(7) . . ?
O5A Y1 O4 144.7(6) . . ?
O5A Y1 O2 86.4(7) . . ?
O5A Y1 O9 142.6(7) . . ?
O5A Y1 O3 88.8(7) . . ?
O5A Y1 O7A 69.5(10) . . ?
O5A Y1 O6A 72.4(10) . . ?
O6A Y1 O4 73.3(7) . . ?
O6A Y1 O2 138.4(9) . . ?
O6A Y1 O9 133.7(8) . . ?
O6A Y1 O3 73.4(9) . . ?
O6A Y1 O7A 129.6(10) . . ?
O8A Y1 O4 94.1(8) . . ?
O8A Y1 O2 140.7(7) . . ?
O8A Y1 O9 80.8(11) . . ?
O8A Y1 O3 146.7(8) . . ?
O8A Y1 O7A 71.0(10) . . ?
O8A Y1 O5A 84.3(13) . . ?
O8A Y1 O6A 73.5(12) . . ?
O18 Y2 O23 71.2(3) . . ?
O18 Y2 O16 119.3(3) . . ?
O18 Y2 O17 72.8(3) . . ?
O18 Y2 O22 139.9(6) . . ?
O18 Y2 O19 73.4(6) . . ?
O18 Y2 O20A 139.9(12) . . ?
O16 Y2 O23 86.0(3) . . ?
O16 Y2 O17 72.2(3) . . ?
O16 Y2 O22 70.3(5) . . ?
O16 Y2 O19 138.2(6) . . ?
O17 Y2 O23 120.0(3) . . ?
O22 Y2 O23 70.9(6) . . ?
O22 Y2 O17 139.9(6) . . ?
O22 Y2 O19 127.8(7) . . ?
O20 Y2 O23 80.3(6) . . ?
O20 Y2 O18 90.0(6) . . ?
O20 Y2 O16 141.3(5) . . ?
O20 Y2 O17 145.1(5) . . ?
O20 Y2 O22 71.1(7) . . ?
O20 Y2 O19 70.8(7) . . ?
O21 Y2 O23 142.7(5) . . ?
O21 Y2 O18 144.1(5) . . ?
O21 Y2 O16 82.6(6) . . ?
O21 Y2 O17 89.8(6) . . ?
O21 Y2 O22 71.9(8) . . ?
O21 Y2 O20 86.9(9) . . ?
O21 Y2 O19 71.8(8) . . ?
O19 Y2 O23 133.6(6) . . ?
O19 Y2 O17 75.2(5) . . ?
O22A Y2 O23 146.1(9) . . ?
O22A Y2 O18 141.1(8) . . ?
O22A Y2 O16 83.3(11) . . ?
O22A Y2 O17 86.9(11) . . ?
O22A Y2 O20A 75.0(15) . . ?
O22A Y2 O21A 68.9(15) . . ?
O20A Y2 O23 71.1(11) . . ?
O20A Y2 O16 70.6(9) . . ?
O20A Y2 O17 140.1(10) . . ?
O21A Y2 O23 136.2(11) . . ?
O21A Y2 O18 73.2(10) . . ?
O21A Y2 O16 134.5(11) . . ?
O21A Y2 O17 71.0(10) . . ?
O21A Y2 O20A 130.3(13) . . ?
O19A Y2 O23 79.9(12) . . ?
O19A Y2 O18 87.1(9) . . ?
O19A Y2 O16 144.0(8) . . ?
O19A Y2 O17 142.9(9) . . ?
O19A Y2 O22A 90.3(16) . . ?
O19A Y2 O20A 73.6(13) . . ?
O19A Y2 O21A 73.5(14) . . ?
N14 Cu2 N14 180.0 . 2_565 ?
N14 Cu2 O26 90.1(3) 2_565 2_565 ?
N14 Cu2 O26 89.9(3) 2_565 . ?
N14 Cu2 O26 90.1(3) . . ?
N14 Cu2 O26 89.9(3) . 2_565 ?
N14 Cu2 O25 92.1(3) . . ?
N14 Cu2 O25 92.0(3) 2_565 2_565 ?
N14 Cu2 O25 88.0(3) 2_565 . ?
N14 Cu2 O25 87.9(3) . 2_565 ?
O26 Cu2 O26 180.0 2_565 . ?
O26 Cu2 O25 93.1(3) 2_565 . ?
O26 Cu2 O25 86.9(3) . . ?
O26 Cu2 O25 86.9(3) 2_565 2_565 ?
O26 Cu2 O25 93.1(3) . 2_565 ?
O25 Cu2 O25 180.0(3) . 2_565 ?
N7 Cu1 O13 103.5(3) . . ?
O12 Cu1 N7 166.7(4) . . ?
O12 Cu1 O14 88.2(3) . . ?
O12 Cu1 O13 89.7(3) . . ?
O14 Cu1 N7 90.6(3) . . ?
O14 Cu1 O13 87.1(3) . . ?
O11 Cu1 N7 88.7(3) . . ?
O11 Cu1 O12 91.5(3) . . ?
O11 Cu1 O14 175.7(4) . . ?
O11 Cu1 O13 97.2(3) . . ?
C36 N7 Cu1 128.6(7) . . ?
C36 N7 C37 102.4(9) . . ?
C37 N7 Cu1 128.7(7) . . ?
C84 N14 Cu2 133.9(7) . . ?
C83 N14 Cu2 121.9(7) . . ?
C83 N14 C84 104.1(9) . . ?
C88 O26 Cu2 123.8(7) . . ?
C41 O12 Cu1 125.0(8) . . ?
N10 O23 Y2 136.2(6) . . ?
O10 N4 C35 126.7(9) . . ?
O10 N4 C33 122.0(9) . . ?
C35 N4 C33 110.7(9) . . ?
C46 O14 Cu1 123.1(7) . . ?
N13 N12 C57 122.0(8) . . ?
C83 N12 C57 127.4(9) . . ?
C83 N12 N13 110.5(9) . . ?
O2 N2 C7 127.6(10) . . ?
O2 N2 C5 120.0(8) . . ?
C7 N2 C5 112.2(8) . . ?
C64 O18 Y2 132.3(7) . . ?
C86 O25 Cu2 119.4(7) . . ?
C17 O4 Y1 132.6(7) . . ?
N2 O2 Y1 139.5(7) . . ?
N3 O9 Y1 138.9(6) . . ?
N9 O16 Y2 141.1(6) . . ?
O9 N3 C30 119.8(8) . . ?
C35 N3 O9 126.1(9) . . ?
C35 N3 C30 114.0(10) . . ?
O24 N11 C82 124.8(10) . . ?
O24 N11 C80 123.2(9) . . ?
C82 N11 C80 110.3(9) . . ?
C36 N5 N6 106.9(8) . . ?
C36 N5 C10 131.9(8) . . ?
N6 N5 C10 121.1(7) . . ?
C22 O6 Y1 129.9(16) . . ?
C15 O3 Y1 131.5(7) . . ?
N7 C36 N5 113.0(9) . . ?
N7 C36 H36 123.5 . . ?
N5 C36 H36 123.5 . . ?
C39 O11 Cu1 124.9(7) . . ?
O16 N9 C54 120.1(8) . . ?
O16 N9 C52 125.6(8) . . ?
C54 N9 C52 114.3(8) . . ?
C44 O13 Cu1 118.0(7) . . ?
C62 O17 Y2 132.6(8) . . ?
O23 N10 C82 129.2(10) . . ?
O23 N10 C77 119.4(9) . . ?
C82 N10 C77 111.3(10) . . ?
C20 O5 Y1 122.2(18) . . ?
O15 N8 C54 124.4(10) . . ?
O15 N8 C49 124.4(8) . . ?
C54 N8 C49 111.0(8) . . ?
C59 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 C82 121.2(6) . . ?
C60 C59 C82 118.7(6) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 C59 120.0 . . ?
C55 C60 H60 120.0 . . ?
C60 C55 C56 120.0 . . ?
C60 C55 C54 119.4(6) . . ?
C56 C55 C54 119.8(6) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 N12 119.6(5) . . ?
C56 C57 N12 120.3(5) . . ?
C56 C57 C58 120.0 . . ?
C74 O22 Y2 134.5(15) . . ?
C84 N13 N12 100.6(9) . . ?
C69 O20 Y2 135.5(15) . . ?
C25 O7 Y1 132.0(19) . . ?
C37 N6 N5 103.9(8) . . ?
C72 O21 Y2 135.9(15) . . ?
N7 C37 H37 123.1 . . ?
N6 C37 N7 113.7(10) . . ?
N6 C37 H37 123.1 . . ?
C62 C63 H63 118.9 . . ?
C64 C63 H63 118.9 . . ?
C64 C63 C62 122.1(11) . . ?
N2 C7 C8 125.6(9) . . ?
N2 C7 N1 109.9(10) . . ?
N1 C7 C8 124.5(9) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C35 121.9(6) . . ?
C13 C12 C35 117.8(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 N5 119.2(5) . . ?
C11 C10 C9 120.0 . . ?
C9 C10 N5 120.6(5) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C7 122.6(5) . . ?
C13 C8 C7 117.2(5) . . ?
C13 C8 C9 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C8 C13 H13 120.0 . . ?
N14 C84 H84 122.1 . . ?
N13 C84 N14 115.8(10) . . ?
N13 C84 H84 122.1 . . ?
O4 C17 C18 114.3(10) . . ?
O4 C17 C16 128.0(9) . . ?
C16 C17 C18 117.6(10) . . ?
O13 C44 C45 126.5(10) . . ?
O13 C44 C43 116.0(11) . . ?
C45 C44 C43 117.4(11) . . ?
N9 C54 C55 128.3(9) . . ?
N8 C54 N9 105.8(10) . . ?
N8 C54 C55 125.9(9) . . ?
O1 N1 C7 126.4(9) . . ?
O1 N1 C2 122.0(8) . . ?
C7 N1 C2 110.8(8) . . ?
N4 C35 C12 123.9(9) . . ?
N3 C35 N4 108.9(10) . . ?
N3 C35 C12 127.2(10) . . ?
N14 C83 N12 108.9(10) . . ?
N14 C83 H83 125.6 . . ?
N12 C83 H83 125.6 . . ?
N3 C30 C33 100.3(7) . . ?
N3 C30 C29 106.7(8) . . ?
N3 C30 C31 109.5(9) . . ?
C29 C30 C33 114.7(8) . . ?
C31 C30 C33 116.0(9) . . ?
C31 C30 C29 108.8(9) . . ?
O25 C86 C87 129.5(10) . . ?
O25 C86 C85 113.0(11) . . ?
C87 C86 C85 117.4(11) . . ?
C86 C87 H87 117.9 . . ?
C86 C87 C88 124.2(10) . . ?
C88 C87 H87 117.9 . . ?
N11 C82 C59 126.3(10) . . ?
N10 C82 N11 109.7(10) . . ?
N10 C82 C59 124.0(10) . . ?
O26 C88 C87 127.1(9) . . ?
O26 C88 C89 114.7(10) . . ?
C87 C88 C89 118.1(10) . . ?
N4 C33 C30 100.8(8) . . ?
C32 C33 N4 108.5(10) . . ?
C32 C33 C30 115.7(9) . . ?
C32 C33 C34 111.3(11) . . ?
C34 C33 N4 105.0(9) . . ?
C34 C33 C30 114.3(10) . . ?
C80 C77 N10 100.4(8) . . ?
C80 C77 C78 114.2(9) . . ?
C80 C77 C76 117.8(10) . . ?
C78 C77 N10 108.1(8) . . ?
C76 C77 N10 105.8(9) . . ?
C76 C77 C78 109.4(10) . . ?
C27 O8 Y1 130.2(19) . . ?
O17 C62 C63 127.9(12) . . ?
O17 C62 C61 112.2(13) . . ?
C63 C62 C61 119.9(12) . . ?
C67 O19 Y2 131.9(13) . . ?
C44 C45 H45 118.0 . . ?
C46 C45 C44 124.0(11) . . ?
C46 C45 H45 118.0 . . ?
O18 C64 C63 127.3(11) . . ?
O18 C64 C65 112.6(11) . . ?
C63 C64 C65 120.1(11) . . ?
N1 C2 C5 102.0(7) . . ?
N1 C2 C1 106.5(9) . . ?
N1 C2 C3 107.1(9) . . ?
C1 C2 C5 116.1(10) . . ?
C3 C2 C5 115.3(9) . . ?
C3 C2 C1 108.9(12) . . ?
O3 C15 C16 127.8(10) . . ?
O3 C15 C14 113.5(11) . . ?
C16 C15 C14 118.7(12) . . ?
F6 C18 C17 113.5(11) . . ?
F6 C18 F4 101.4(11) . . ?
F4 C18 C17 111.3(10) . . ?
F5 C18 C17 113.0(11) . . ?
F5 C18 F6 108.9(11) . . ?
F5 C18 F4 108.0(12) . . ?
C52 C49 N8 100.9(7) . . ?
C52 C49 C48 119.7(8) . . ?
C52 C49 C50 116.9(9) . . ?
C48 C49 N8 107.5(9) . . ?
C48 C49 C50 107.7(9) . . ?
C50 C49 N8 102.0(9) . . ?
F26 C43 C44 111.2(10) . . ?
F26 C43 F27 105.8(11) . . ?
F26 C43 F25 106.7(11) . . ?
F27 C43 C44 114.0(11) . . ?
F25 C43 C44 110.7(10) . . ?
F25 C43 F27 108.0(11) . . ?
C77 C80 N11 101.8(8) . . ?
C77 C80 C81 118.4(9) . . ?
C77 C80 C79 116.9(10) . . ?
C81 C80 N11 104.8(9) . . ?
C79 C80 N11 105.5(9) . . ?
C79 C80 C81 107.6(11) . . ?
C17 C16 C15 121.5(10) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
O14 C46 C45 128.9(9) . . ?
O14 C46 C47 112.6(11) . . ?
C45 C46 C47 118.3(12) . . ?
N9 C52 C49 105.9(7) . . ?
N9 C52 C51 105.4(8) . . ?
N9 C52 C53 110.9(9) . . ?
C51 C52 C49 115.1(9) . . ?
C51 C52 C53 104.2(10) . . ?
C53 C52 C49 115.1(9) . . ?
O12 C41 C40 129.9(11) . . ?
O12 C41 C42 110.5(11) . . ?
C40 C41 C42 119.6(12) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C5 C2 101.4(7) . . ?
N2 C5 C6 107.3(9) . . ?
N2 C5 C4 104.4(8) . . ?
C6 C5 C2 113.5(9) . . ?
C4 C5 C2 116.6(9) . . ?
C4 C5 C6 112.1(11) . . ?
F36 C65 C64 111.1(11) . . ?
F34 C65 F36 105.5(12) . . ?
F34 C65 C64 114.8(12) . . ?
F35 C65 F36 105.7(12) . . ?
F35 C65 F34 107.2(12) . . ?
F35 C65 C64 111.9(13) . . ?
F30 C47 F28 106.4(13) . . ?
F30 C47 C46 114.3(12) . . ?
F30 C47 F29 106.3(13) . . ?
F28 C47 C46 108.2(12) . . ?
F29 C47 F28 107.1(13) . . ?
F29 C47 C46 114.0(12) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F51 C85 C86 113.7(10) . . ?
F51 C85 F49 105.3(12) . . ?
F49 C85 C86 109.7(10) . . ?
F50 C85 C86 111.3(11) . . ?
F50 C85 F51 111.8(11) . . ?
F50 C85 F49 104.3(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F47 C75 F46 106.6(10) . . ?
F47 C75 C74 108.3(9) . . ?
F46 C75 C74 115.1(10) . . ?
F48 C75 F47 108.6(10) . . ?
F48 C75 F46 105.4(10) . . ?
F48 C75 C74 112.5(10) . . ?
O19 C67 C66 115.5(10) . . ?
O19 C67 C68 125.4(11) . . ?
C68 C67 C66 118.8(9) . . ?
F8 C19 F7 103.1(11) . . ?
F8 C19 F9 102.3(11) . . ?
F8 C19 C20 117.8(11) . . ?
F7 C19 C20 112.3(10) . . ?
F9 C19 F7 103.0(12) . . ?
F9 C19 C20 116.4(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F2 C14 C15 109.2(11) . . ?
F3 C14 F2 107.7(12) . . ?
F3 C14 C15 114.5(13) . . ?
F1 C14 F2 106.9(14) . . ?
F1 C14 F3 108.0(12) . . ?
F1 C14 C15 110.3(12) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F21 C38 C39 111.6(11) . . ?
F21 C38 F20 110.3(14) . . ?
F19 C38 F21 107.1(15) . . ?
F19 C38 C39 112.2(13) . . ?
F19 C38 F20 106.5(13) . . ?
F20 C38 C39 109.1(15) . . ?
C41 C40 H40 120.1 . . ?
C41 C40 C39 119.8(11) . . ?
C39 C40 H40 120.1 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O11 C39 C38 112.4(11) . . ?
O11 C39 C40 128.4(10) . . ?
C40 C39 C38 119.1(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F52 C89 F54 106.8(9) . . ?
F52 C89 C88 115.4(10) . . ?
F52 C89 F53 109.5(10) . . ?
F54 C89 C88 109.8(9) . . ?
F53 C89 F54 104.9(10) . . ?
F53 C89 C88 109.9(10) . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
F13 C24 C25 113.1(11) . . ?
F14 C24 F13 107.4(12) . . ?
F14 C24 C25 110.7(11) . . ?
F15 C24 F13 106.9(12) . . ?
F15 C24 F14 105.9(11) . . ?
F15 C24 C25 112.5(10) . . ?
O22 C74 C75 116.6(11) . . ?
O22 C74 C73 124.6(12) . . ?
C73 C74 C75 118.8(10) . . ?
F32 C61 C62 107.9(14) . . ?
F32 C61 F33 104.9(14) . . ?
F31 C61 C62 112.3(13) . . ?
F31 C61 F32 109.6(15) . . ?
F31 C61 F33 110.1(17) . . ?
F33 C61 C62 111.7(13) . . ?
O5 C20 C19 105.6(15) . . ?
O5 C20 C21 140.6(19) . . ?
C21 C20 C19 113.5(12) . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F22 C42 C41 111.5(12) . . ?
F23 C42 F22 105.2(15) . . ?
F23 C42 C41 111.6(14) . . ?
F23 C42 F24 111.0(16) . . ?
F24 C42 F22 104.7(15) . . ?
F24 C42 C41 112.4(16) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F40 C70 C69 110.5(10) . . ?
F41 C70 F40 106.7(9) . . ?
F41 C70 C69 109.3(9) . . ?
F42 C70 F40 108.5(9) . . ?
F42 C70 F41 108.7(9) . . ?
F42 C70 C69 113.0(9) . . ?
F37 C66 C67 113.7(10) . . ?
F37 C66 F38 106.1(10) . . ?
F37 C66 F39 107.4(10) . . ?
F38 C66 C67 111.7(10) . . ?
F39 C66 C67 111.1(11) . . ?
F39 C66 F38 106.5(10) . . ?
F10 C23 C22 114.3(12) . . ?
F12 C23 F10 99.5(13) . . ?
F12 C23 F11 102.7(13) . . ?
F12 C23 C22 118.3(12) . . ?
F11 C23 F10 99.8(13) . . ?
F11 C23 C22 119.1(12) . . ?
C74 C73 H73 118.0 . . ?
C72 C73 C74 124.1(12) . . ?
C72 C73 H73 118.0 . . ?
O21 C72 C73 124.2(12) . . ?
O21 C72 C71 115.7(11) . . ?
C73 C72 C71 119.7(10) . . ?
F45 C71 F43 112.7(11) . . ?
F45 C71 C72 108.4(11) . . ?
F43 C71 C72 107.0(10) . . ?
F44 C71 F45 108.2(10) . . ?
F44 C71 F43 108.6(10) . . ?
F44 C71 C72 112.0(10) . . ?
O20 C69 C70 115.4(10) . . ?
O20 C69 C68 123.9(11) . . ?
C68 C69 C70 120.6(9) . . ?
F18 C28 C27 111.1(10) . . ?
F18 C28 F17 106.2(11) . . ?
F16 C28 F18 109.3(12) . . ?
F16 C28 C27 112.7(11) . . ?
F16 C28 F17 108.7(12) . . ?
F17 C28 C27 108.6(11) . . ?
O8 C27 C28 110.5(16) . . ?
O8 C27 C26 133(2) . . ?
C26 C27 C28 116.6(13) . . ?
O6 C22 C23 109.1(14) . . ?
O6 C22 C21 134.6(18) . . ?
C21 C22 C23 116.0(13) . . ?
C20 C21 C22 112.5(16) . . ?
C20 C21 H21 123.8 . . ?
C22 C21 H21 123.8 . . ?
O7 C25 C24 112.0(14) . . ?
O7 C25 C26 131.7(18) . . ?
C26 C25 C24 116.3(12) . . ?
C27 C26 C25 115.5(17) . . ?
C27 C26 H26 122.3 . . ?
C25 C26 H26 122.3 . . ?
C67 C68 H68 118.4 . . ?
C69 C68 C67 123.2(11) . . ?
C69 C68 H68 118.4 . . ?
C25A O7A Y1 136.7(18) . . ?
C20A O5A Y1 139.1(16) . . ?
O5A C20A C19A 116.1(12) . . ?
O5A C20A C21A 121.5(14) . . ?
C21A C20A C19A 122.4(14) . . ?
F9A C19A C20A 108.8(11) . . ?
F7A C19A F9A 106.1(11) . . ?
F7A C19A C20A 111.3(12) . . ?
F8A C19A F9A 109.4(11) . . ?
F8A C19A C20A 112.5(12) . . ?
F8A C19A F7A 108.5(11) . . ?
C20A C21A H21A 117.2 . . ?
C20A C21A C22A 125.5(15) . . ?
C22A C21A H21A 117.2 . . ?
F10A C23A C22A 107.4(11) . . ?
F12A C23A F10A 107.6(11) . . ?
F12A C23A C22A 110.3(12) . . ?
F11A C23A F10A 110.1(11) . . ?
F11A C23A C22A 111.2(12) . . ?
F11A C23A F12A 110.2(11) . . ?
C21A C22A C23A 119.4(11) . . ?
O6A C22A C21A 122.2(13) . . ?
O6A C22A C23A 118.3(13) . . ?
C22A O6A Y1 137.6(17) . . ?
O7A C25A C24A 119.6(13) . . ?
O7A C25A C26A 122.6(14) . . ?
C26A C25A C24A 117.9(13) . . ?
F13A C24A C25A 113.1(11) . . ?
F14A C24A C25A 113.0(12) . . ?
F14A C24A F13A 106.1(11) . . ?
F14A C24A F15A 107.9(11) . . ?
F15A C24A C25A 110.8(11) . . ?
F15A C24A F13A 105.4(11) . . ?
C25A C26A H26A 117.7 . . ?
C25A C26A C27A 124.5(14) . . ?
C27A C26A H26A 117.7 . . ?
C26A C27A C28A 121.3(13) . . ?
O8A C27A C26A 121.2(13) . . ?
O8A C27A C28A 117.5(13) . . ?
C27A O8A Y1 139.7(19) . . ?
F17A C28A C27A 111.4(12) . . ?
F17A C28A F18A 105.5(11) . . ?
F18A C28A C27A 112.3(13) . . ?
F16A C28A C27A 113.0(12) . . ?
F16A C28A F17A 107.6(11) . . ?
F16A C28A F18A 106.5(11) . . ?
C74A O22A Y2 140(2) . . ?
C69A O20A Y2 129(2) . . ?
C72A O21A Y2 138(2) . . ?
C67A O19A Y2 132(3) . . ?
F47A C75A C74A 100(2) . . ?
F47A C75A F48A 108.0(16) . . ?
F46A C75A F47A 109.5(15) . . ?
F46A C75A C74A 117(2) . . ?
F46A C75A F48A 107.7(15) . . ?
F48A C75A C74A 115(2) . . ?
O19A C67A C66A 117.3(14) . . ?
O19A C67A C68A 120.9(14) . . ?
C68A C67A C66A 120.6(13) . . ?
O22A C74A C75A 120.4(14) . . ?
O22A C74A C73A 120.3(15) . . ?
C73A C74A C75A 119.3(13) . . ?
F40A C70A C69A 107.6(19) . . ?
F41A C70A F40A 106.2(14) . . ?
F41A C70A C69A 109.8(19) . . ?
F42A C70A F40A 106.7(15) . . ?
F42A C70A F41A 105.0(14) . . ?
F42A C70A C69A 121(2) . . ?
F37A C66A C67A 108.6(18) . . ?
F37A C66A F39A 106.3(13) . . ?
F38A C66A C67A 116.8(18) . . ?
F38A C66A F37A 106.8(13) . . ?
F38A C66A F39A 106.9(14) . . ?
F39A C66A C67A 111(2) . . ?
C74A C73A H73A 118.0 . . ?
C72A C73A C74A 124(2) . . ?
C72A C73A H73A 118.0 . . ?
O21A C72A C73A 121.2(14) . . ?
O21A C72A C71A 117.5(14) . . ?
C73A C72A C71A 120.9(13) . . ?
F45A C71A F43A 105.7(14) . . ?
F45A C71A C72A 107(2) . . ?
F43A C71A C72A 114(2) . . ?
F44A C71A F45A 108.3(14) . . ?
F44A C71A F43A 105.5(13) . . ?
F44A C71A C72A 116.2(18) . . ?
O20A C69A C70A 117.7(14) . . ?
O20A C69A C68A 122.5(14) . . ?
C68A C69A C70A 119.5(12) . . ?
C67A C68A C69A 127.7(18) . . ?
C67A C68A H68A 116.2 . . ?
C69A C68A H68A 116.2 . . ?

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
Y1 O4 C17 C18 167.0(8) . . . . ?
Y1 O4 C17 C16 -15.3(18) . . . . ?
Y1 O9 N3 C35 -64.6(15) . . . . ?
Y1 O9 N3 C30 111.1(9) . . . . ?
Y1 O6 C22 C23 165.5(14) . . . . ?
Y1 O6 C22 C21 -8(2) . . . . ?
Y1 O3 C15 C16 21.5(18) . . . . ?
Y1 O3 C15 C14 -161.8(8) . . . . ?
Y1 O5 C20 C19 -167.6(12) . . . . ?
Y1 O5 C20 C21 6(2) . . . . ?
Y1 O7 C25 C24 158.3(13) . . . . ?
Y1 O7 C25 C26 -23(4) . . . . ?
Y1 O8 C27 C28 -166.3(15) . . . . ?
Y1 O8 C27 C26 13(2) . . . . ?
Y1 O7A C25A C24A 166(2) . . . . ?
Y1 O7A C25A C26A -12(3) . . . . ?
Y1 O5A C20A C19A -168(2) . . . . ?
Y1 O5A C20A C21A 12(2) . . . . ?
Y2 O23 N10 C82 -61.1(15) . . . . ?
Y2 O23 N10 C77 115.5(9) . . . . ?
Y2 O18 C64 C63 -17.8(19) . . . . ?
Y2 O18 C64 C65 163.3(9) . . . . ?
Y2 O16 N9 C54 70.8(14) . . . . ?
Y2 O16 N9 C52 -108.6(11) . . . . ?
Y2 O17 C62 C63 14(2) . . . . ?
Y2 O17 C62 C61 -167.5(9) . . . . ?
Y2 O22 C74 C75 -164.1(15) . . . . ?
Y2 O22 C74 C73 16(2) . . . . ?
Y2 O20 C69 C70 158.3(14) . . . . ?
Y2 O20 C69 C68 -24(2) . . . . ?
Y2 O21 C72 C73 -22(4) . . . . ?
Y2 O21 C72 C71 165.5(15) . . . . ?
Y2 O19 C67 C66 -161.4(14) . . . . ?
Y2 O19 C67 C68 26(4) . . . . ?
Y2 O22A C74A C75A -157(3) . . . . ?
Y2 O22A C74A C73A 21(4) . . . . ?
Y2 O20A C69A C70A 160(3) . . . . ?
Y2 O20A C69A C68A -25(3) . . . . ?
Y2 O21A C72A C73A -27(7) . . . . ?
Y2 O21A C72A C71A 161(3) . . . . ?
Y2 O19A C67A C66A -158(3) . . . . ?
Y2 O19A C67A C68A 34(6) . . . . ?
Cu2 N14 C84 N13 -178.0(8) . . . . ?
Cu2 N14 C83 N12 179.1(7) . . . . ?
Cu2 O26 C88 C87 21.2(16) . . . . ?
Cu2 O26 C88 C89 -155.4(8) . . . . ?
Cu2 O25 C86 C87 -19.5(16) . . . . ?
Cu2 O25 C86 C85 157.4(8) . . . . ?
Cu1 N7 C36 N5 -173.9(7) . . . . ?
Cu1 N7 C37 N6 174.1(8) . . . . ?
Cu1 O12 C41 C40 6(2) . . . . ?
Cu1 O12 C41 C42 -175.2(11) . . . . ?
Cu1 O14 C46 C45 -26.9(18) . . . . ?
Cu1 O14 C46 C47 157.8(9) . . . . ?
Cu1 O11 C39 C38 173.5(11) . . . . ?
Cu1 O11 C39 C40 -2(2) . . . . ?
Cu1 O13 C44 C45 22.8(16) . . . . ?
Cu1 O13 C44 C43 -157.8(8) . . . . ?
F47 C75 C74 O22 -100.5(13) . . . . ?
F47 C75 C74 C73 79.7(15) . . . . ?
O26 C88 C89 F52 -173.1(10) . . . . ?
O26 C88 C89 F54 -52.4(14) . . . . ?
O26 C88 C89 F53 62.5(14) . . . . ?
O12 C41 C40 C39 1(3) . . . . ?
O12 C41 C42 F22 177.7(14) . . . . ?
O12 C41 C42 F23 60(2) . . . . ?
O12 C41 C42 F24 -65.1(19) . . . . ?
O23 N10 C82 N11 -177.8(10) . . . . ?
O23 N10 C82 C59 3.1(17) . . . . ?
O23 N10 C77 C80 163.4(8) . . . . ?
O23 N10 C77 C78 43.5(12) . . . . ?
O23 N10 C77 C76 -73.6(12) . . . . ?
O14 C46 C47 F30 56.5(19) . . . . ?
O14 C46 C47 F28 -61.9(16) . . . . ?
O14 C46 C47 F29 179.0(14) . . . . ?
N12 N13 C84 N14 0.7(14) . . . . ?
N2 C7 C8 C9 -152.1(9) . . . . ?
N2 C7 C8 C13 21.9(13) . . . . ?
N2 C7 N1 O1 -179.6(10) . . . . ?
N2 C7 N1 C2 -9.5(12) . . . . ?
O1 N1 C2 C5 -171.4(9) . . . . ?
O1 N1 C2 C1 -49.3(13) . . . . ?
O1 N1 C2 C3 67.0(13) . . . . ?
O18 C64 C65 F36 58.7(16) . . . . ?
O18 C64 C65 F34 178.3(12) . . . . ?
O18 C64 C65 F35 -59.2(15) . . . . ?
O25 C86 C87 C88 -1(2) . . . . ?
O25 C86 C85 F51 178.8(12) . . . . ?
O25 C86 C85 F49 -63.5(15) . . . . ?
O25 C86 C85 F50 51.5(15) . . . . ?
O4 C17 C18 F6 34.8(16) . . . . ?
O4 C17 C18 F4 148.5(11) . . . . ?
O4 C17 C18 F5 -89.8(15) . . . . ?
O4 C17 C16 C15 -0.2(19) . . . . ?
O2 N2 C7 C8 1.3(17) . . . . ?
O2 N2 C7 N1 -179.5(10) . . . . ?
O2 N2 C5 C2 -169.3(9) . . . . ?
O2 N2 C5 C6 -50.1(12) . . . . ?
O2 N2 C5 C4 69.1(11) . . . . ?
O9 N3 C35 N4 -175.6(9) . . . . ?
O9 N3 C35 C12 4.2(18) . . . . ?
O9 N3 C30 C33 163.8(8) . . . . ?
O9 N3 C30 C29 -76.4(11) . . . . ?
O9 N3 C30 C31 41.3(12) . . . . ?
O16 N9 C54 N8 174.3(9) . . . . ?
O16 N9 C54 C55 -5.8(17) . . . . ?
O16 N9 C52 C49 -167.0(9) . . . . ?
O16 N9 C52 C51 70.6(12) . . . . ?
O16 N9 C52 C53 -41.5(14) . . . . ?
N3 C30 C33 N4 21.5(8) . . . . ?
N3 C30 C33 C32 138.2(10) . . . . ?
N3 C30 C33 C34 -90.5(10) . . . . ?
N5 N6 C37 N7 0.5(13) . . . . ?
N5 C10 C9 C8 174.7(7) . . . . ?
O6 C22 C21 C20 -13(3) . . . . ?
O3 C15 C16 C17 -3.0(19) . . . . ?
O3 C15 C14 F2 -58.0(16) . . . . ?
O3 C15 C14 F3 -178.8(12) . . . . ?
O3 C15 C14 F1 59.1(17) . . . . ?
C36 N7 C37 N6 -0.9(13) . . . . ?
C36 N5 N6 C37 0.2(12) . . . . ?
C36 N5 C10 C11 -46.6(13) . . . . ?
C36 N5 C10 C9 138.7(10) . . . . ?
O13 C44 C45 C46 -2(2) . . . . ?
O13 C44 C43 F26 72.6(15) . . . . ?
O13 C44 C43 F27 -167.9(12) . . . . ?
O13 C44 C43 F25 -45.8(16) . . . . ?
O17 C62 C61 F32 70.0(16) . . . . ?
O17 C62 C61 F31 -50.9(18) . . . . ?
O17 C62 C61 F33 -175.2(14) . . . . ?
O24 N11 C82 N10 176.8(10) . . . . ?
O24 N11 C82 C59 -4.1(18) . . . . ?
O24 N11 C80 C77 171.1(10) . . . . ?
O24 N11 C80 C81 -64.9(13) . . . . ?
O24 N11 C80 C79 48.5(14) . . . . ?
N10 C77 C80 N11 23.5(8) . . . . ?
N10 C77 C80 C81 -90.7(10) . . . . ?
N10 C77 C80 C79 137.9(10) . . . . ?
O5 C20 C21 C22 14(3) . . . . ?
N8 C49 C52 N9 -13.7(9) . . . . ?
N8 C49 C52 C51 102.3(9) . . . . ?
N8 C49 C52 C53 -136.5(10) . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C58 C59 C82 N11 -29.8(13) . . . . ?
C58 C59 C82 N10 149.2(8) . . . . ?
C59 C58 C57 N12 -175.6(7) . . . . ?
C59 C58 C57 C56 0.0 . . . . ?
C59 C60 C55 C56 0.0 . . . . ?
C59 C60 C55 C54 -170.1(8) . . . . ?
C60 C59 C82 N11 153.9(9) . . . . ?
C60 C59 C82 N10 -27.2(13) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C60 C55 C54 N9 25.8(15) . . . . ?
C60 C55 C54 N8 -154.3(9) . . . . ?
C55 C56 C57 N12 175.6(7) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C55 C54 N9 -144.4(10) . . . . ?
C56 C55 C54 N8 35.6(14) . . . . ?
C57 N12 N13 C84 178.3(9) . . . . ?
C57 N12 C83 N14 -179.5(9) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C57 C58 C59 C82 -176.3(8) . . . . ?
O22 C74 C73 C72 -1(3) . . . . ?
N13 N12 C57 C58 -27.8(11) . . . . ?
N13 N12 C57 C56 156.6(7) . . . . ?
N13 N12 C83 N14 -2.5(12) . . . . ?
O10 N4 C35 N3 179.4(10) . . . . ?
O10 N4 C35 C12 -0.4(18) . . . . ?
O10 N4 C33 C30 168.6(9) . . . . ?
O10 N4 C33 C32 46.7(13) . . . . ?
O10 N4 C33 C34 -72.3(14) . . . . ?
O20 C69 C68 C67 0.3(17) . . . . ?
O7 C25 C26 C27 2(4) . . . . ?
N6 N5 C36 N7 -0.8(12) . . . . ?
N6 N5 C10 C11 129.7(8) . . . . ?
N6 N5 C10 C9 -45.0(10) . . . . ?
O21 C72 C71 F45 69(2) . . . . ?
O21 C72 C71 F43 -53(2) . . . . ?
O21 C72 C71 F44 -171.9(19) . . . . ?
C37 N7 C36 N5 1.1(12) . . . . ?
O15 N8 C54 N9 -178.6(10) . . . . ?
O15 N8 C54 C55 1.4(19) . . . . ?
O15 N8 C49 C52 -173.9(10) . . . . ?
O15 N8 C49 C48 -47.8(13) . . . . ?
O15 N8 C49 C50 65.4(13) . . . . ?
C63 C62 C61 F32 -111.0(15) . . . . ?
C63 C62 C61 F31 128.1(15) . . . . ?
C63 C62 C61 F33 4(2) . . . . ?
C63 C64 C65 F36 -120.3(13) . . . . ?
C63 C64 C65 F34 -1(2) . . . . ?
C63 C64 C65 F35 121.8(14) . . . . ?
C7 N2 O2 Y1 62.2(16) . . . . ?
C7 N2 C5 C2 14.5(10) . . . . ?
C7 N2 C5 C6 133.7(10) . . . . ?
C7 N2 C5 C4 -107.1(11) . . . . ?
C7 C8 C13 C12 -174.1(7) . . . . ?
C7 N1 C2 C5 17.9(11) . . . . ?
C7 N1 C2 C1 140.0(11) . . . . ?
C7 N1 C2 C3 -103.6(10) . . . . ?
C12 C11 C10 N5 -174.8(7) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C11 C12 C35 N4 -31.6(14) . . . . ?
C11 C12 C35 N3 148.6(10) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 N5 C36 N7 175.8(9) . . . . ?
C10 N5 N6 C37 -176.9(9) . . . . ?
C10 C9 C8 C7 173.8(7) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C8 C7 N1 O1 -0.4(17) . . . . ?
C8 C7 N1 C2 169.8(8) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C12 C35 N4 154.8(9) . . . . ?
C13 C12 C35 N3 -25.0(14) . . . . ?
C84 N14 C83 N12 2.7(12) . . . . ?
C44 C45 C46 O14 1(2) . . . . ?
C44 C45 C46 C47 176.5(13) . . . . ?
C54 N9 C52 C49 13.6(12) . . . . ?
C54 N9 C52 C51 -108.8(11) . . . . ?
C54 N9 C52 C53 139.0(11) . . . . ?
C54 N8 C49 C52 11.0(11) . . . . ?
C54 N8 C49 C48 137.1(10) . . . . ?
C54 N8 C49 C50 -109.8(10) . . . . ?
C54 C55 C56 C57 170.1(8) . . . . ?
N1 C7 C8 C9 28.9(13) . . . . ?
N1 C7 C8 C13 -157.2(8) . . . . ?
N1 C2 C5 N2 -17.9(9) . . . . ?
N1 C2 C5 C6 -132.6(10) . . . . ?
N1 C2 C5 C4 94.7(11) . . . . ?
C35 N4 C33 C30 -19.4(10) . . . . ?
C35 N4 C33 C32 -141.3(11) . . . . ?
C35 N4 C33 C34 99.7(12) . . . . ?
C35 N3 C30 C33 -20.0(10) . . . . ?
C35 N3 C30 C29 99.9(11) . . . . ?
C35 N3 C30 C31 -142.5(10) . . . . ?
C35 C12 C11 C10 -173.5(8) . . . . ?
C35 C12 C13 C8 173.8(7) . . . . ?
C83 N14 C84 N13 -2.2(14) . . . . ?
C83 N12 C57 C58 148.9(9) . . . . ?
C83 N12 C57 C56 -26.7(12) . . . . ?
C83 N12 N13 C84 1.1(12) . . . . ?
C30 N3 C35 N4 8.4(13) . . . . ?
C30 N3 C35 C12 -171.7(9) . . . . ?
C86 C87 C88 O26 1(2) . . . . ?
C86 C87 C88 C89 177.8(11) . . . . ?
C87 C86 C85 F51 -3.8(17) . . . . ?
C87 C86 C85 F49 113.8(13) . . . . ?
C87 C86 C85 F50 -131.2(13) . . . . ?
C87 C88 C89 F52 10.0(16) . . . . ?
C87 C88 C89 F54 130.7(11) . . . . ?
C87 C88 C89 F53 -114.4(12) . . . . ?
C82 N11 C80 C77 -23.3(10) . . . . ?
C82 N11 C80 C81 100.7(11) . . . . ?
C82 N11 C80 C79 -145.8(11) . . . . ?
C82 N10 C77 C80 -19.5(10) . . . . ?
C82 N10 C77 C78 -139.4(10) . . . . ?
C82 N10 C77 C76 103.5(11) . . . . ?
C82 C59 C60 C55 176.4(8) . . . . ?
C33 N4 C35 N3 7.9(13) . . . . ?
C33 N4 C35 C12 -171.9(9) . . . . ?
C77 N10 C82 N11 5.5(12) . . . . ?
C77 N10 C82 C59 -173.6(8) . . . . ?
O8 C27 C26 C25 3(3) . . . . ?
C62 C63 C64 O18 -3(2) . . . . ?
C62 C63 C64 C65 176.2(13) . . . . ?
O19 C67 C66 F37 19(2) . . . . ?
O19 C67 C66 F38 138.9(19) . . . . ?
O19 C67 C66 F39 -102(2) . . . . ?
O19 C67 C68 C69 -2(3) . . . . ?
C45 C44 C43 F26 -108.0(13) . . . . ?
C45 C44 C43 F27 11.5(18) . . . . ?
C45 C44 C43 F25 133.6(13) . . . . ?
C45 C46 C47 F30 -119.3(16) . . . . ?
C45 C46 C47 F28 122.3(14) . . . . ?
C45 C46 C47 F29 3(2) . . . . ?
F21 C38 C39 O11 160.8(15) . . . . ?
F21 C38 C39 C40 -23(2) . . . . ?
C64 C63 C62 O17 5(2) . . . . ?
C64 C63 C62 C61 -174.1(13) . . . . ?
F19 C38 C39 O11 41(2) . . . . ?
F19 C38 C39 C40 -143.0(15) . . . . ?
C18 C17 C16 C15 177.5(11) . . . . ?
C49 N8 C54 N9 -3.5(13) . . . . ?
C49 N8 C54 C55 176.6(9) . . . . ?
C43 C44 C45 C46 178.9(12) . . . . ?
C80 N11 C82 N10 11.5(12) . . . . ?
C80 N11 C82 C59 -169.4(9) . . . . ?
F8 C19 C20 O5 158.3(14) . . . . ?
F8 C19 C20 C21 -16.9(16) . . . . ?
F10 C23 C22 O6 82.0(14) . . . . ?
F10 C23 C22 C21 -103.1(16) . . . . ?
C16 C17 C18 F6 -143.2(12) . . . . ?
C16 C17 C18 F4 -29.6(17) . . . . ?
C16 C17 C18 F5 92.2(15) . . . . ?
C16 C15 C14 F2 119.0(14) . . . . ?
C16 C15 C14 F3 -1.8(19) . . . . ?
C16 C15 C14 F1 -123.9(15) . . . . ?
F7 C19 C20 O5 -82.1(12) . . . . ?
F7 C19 C20 C21 102.7(15) . . . . ?
C52 N9 C54 N8 -6.3(13) . . . . ?
C52 N9 C54 C55 173.7(10) . . . . ?
C41 C40 C39 O11 -3(3) . . . . ?
C41 C40 C39 C38 -178.4(16) . . . . ?
C29 C30 C33 N4 -92.4(10) . . . . ?
C29 C30 C33 C32 24.3(13) . . . . ?
C29 C30 C33 C34 155.6(9) . . . . ?
C5 N2 O2 Y1 -113.3(10) . . . . ?
C5 N2 C7 C8 177.1(8) . . . . ?
C5 N2 C7 N1 -3.7(12) . . . . ?
C78 C77 C80 N11 138.9(9) . . . . ?
C78 C77 C80 C81 24.7(14) . . . . ?
C78 C77 C80 C79 -106.7(11) . . . . ?
C48 C49 C52 N9 -131.2(11) . . . . ?
C48 C49 C52 C51 -15.3(14) . . . . ?
C48 C49 C52 C53 106.0(13) . . . . ?
C85 C86 C87 C88 -177.7(11) . . . . ?
C31 C30 C33 N4 139.3(9) . . . . ?
C31 C30 C33 C32 -104.0(12) . . . . ?
C31 C30 C33 C34 27.3(13) . . . . ?
F9 C19 C20 O5 36.3(12) . . . . ?
F9 C19 C20 C21 -138.9(15) . . . . ?
C75 C74 C73 C72 178.6(17) . . . . ?
C19 C20 C21 C22 -173.0(12) . . . . ?
F46 C75 C74 O22 18.6(12) . . . . ?
F46 C75 C74 C73 -161.1(14) . . . . ?
C14 C15 C16 C17 -179.6(11) . . . . ?
C40 C41 C42 F22 -4(2) . . . . ?
C40 C41 C42 F23 -121.0(18) . . . . ?
C40 C41 C42 F24 113.5(18) . . . . ?
C1 C2 C5 N2 -133.2(11) . . . . ?
C1 C2 C5 C6 112.1(13) . . . . ?
C1 C2 C5 C4 -20.6(15) . . . . ?
C3 C2 C5 N2 97.7(11) . . . . ?
C3 C2 C5 C6 -16.9(15) . . . . ?
C3 C2 C5 C4 -149.6(11) . . . . ?
F13 C24 C25 O7 34(2) . . . . ?
F13 C24 C25 C26 -144.4(18) . . . . ?
F14 C24 C25 O7 -86(2) . . . . ?
F14 C24 C25 C26 95.0(19) . . . . ?
C24 C25 C26 C27 -179.9(14) . . . . ?
C74 C73 C72 O21 4(4) . . . . ?
C74 C73 C72 C71 175.7(15) . . . . ?
F48 C75 C74 O22 139.4(13) . . . . ?
F48 C75 C74 C73 -40.3(15) . . . . ?
C76 C77 C80 N11 -90.7(11) . . . . ?
C76 C77 C80 C81 155.1(10) . . . . ?
C76 C77 C80 C79 23.7(14) . . . . ?
C42 C41 C40 C39 -177.8(16) . . . . ?
C50 C49 C52 N9 95.9(11) . . . . ?
C50 C49 C52 C51 -148.2(10) . . . . ?
C50 C49 C52 C53 -27.0(14) . . . . ?
F20 C38 C39 O11 -77.1(17) . . . . ?
F20 C38 C39 C40 99.2(17) . . . . ?
C70 C69 C68 C67 177.5(16) . . . . ?
C66 C67 C68 C69 -174.7(12) . . . . ?
C23 C22 C21 C20 173.5(12) . . . . ?
F40 C70 C69 O20 51.3(15) . . . . ?
F40 C70 C69 C68 -126.1(12) . . . . ?
F41 C70 C69 O20 -65.9(15) . . . . ?
F41 C70 C69 C68 116.7(12) . . . . ?
F42 C70 C69 O20 173.0(14) . . . . ?
F42 C70 C69 C68 -4.4(15) . . . . ?
C73 C72 C71 F45 -103.7(19) . . . . ?
C73 C72 C71 F43 134.5(18) . . . . ?
C73 C72 C71 F44 16(2) . . . . ?
F15 C24 C25 O7 155.6(19) . . . . ?
F15 C24 C25 C26 -23(2) . . . . ?
F18 C28 C27 O8 -176.2(14) . . . . ?
F18 C28 C27 C26 4.6(16) . . . . ?
F16 C28 C27 O8 60.7(14) . . . . ?
F16 C28 C27 C26 -118.4(17) . . . . ?
C28 C27 C26 C25 -177.7(15) . . . . ?
F17 C28 C27 O8 -59.8(13) . . . . ?
F17 C28 C27 C26 121.1(16) . . . . ?
F12 C23 C22 O6 -161.3(16) . . . . ?
F12 C23 C22 C21 13.5(17) . . . . ?
F11 C23 C22 O6 -35.6(14) . . . . ?
F11 C23 C22 C21 139.3(17) . . . . ?
C68 C67 C66 F37 -167.6(16) . . . . ?
C68 C67 C66 F38 -47.6(19) . . . . ?
C68 C67 C66 F39 71.2(18) . . . . ?
O7A C25A C24A F13A -10.0(15) . . . . ?
O7A C25A C24A F14A -130.7(16) . . . . ?
O7A C25A C24A F15A 108.1(16) . . . . ?
O7A C25A C26A C27A -4(4) . . . . ?
O5A C20A C19A F9A 70.2(16) . . . . ?
O5A C20A C19A F7A -46.3(16) . . . . ?
O5A C20A C19A F8A -168.4(16) . . . . ?
O5A C20A C21A C22A -0.5(15) . . . . ?
C20A C21A C22A C23A 176.7(12) . . . . ?
C20A C21A C22A O6A 0(2) . . . . ?
C19A C20A C21A C22A 179.0(14) . . . . ?
F10A C23A C22A C21A -106.6(18) . . . . ?
F10A C23A C22A O6A 71(2) . . . . ?
C21A C20A C19A F9A -109.3(15) . . . . ?
C21A C20A C19A F7A 134.1(15) . . . . ?
C21A C20A C19A F8A 12.1(17) . . . . ?
C21A C22A O6A Y1 -10(4) . . . . ?
C23A C22A O6A Y1 173(2) . . . . ?
F12A C23A C22A C21A 10.4(19) . . . . ?
F12A C23A C22A O6A -173(2) . . . . ?
F11A C23A C22A C21A 132.9(18) . . . . ?
F11A C23A C22A O6A -50(2) . . . . ?
C25A C26A C27A O8A 2(5) . . . . ?
C25A C26A C27A C28A -176(2) . . . . ?
C24A C25A C26A C27A 178(2) . . . . ?
C26A C25A C24A F13A 168.1(19) . . . . ?
C26A C25A C24A F14A 47(2) . . . . ?
C26A C25A C24A F15A -74(2) . . . . ?
C26A C27A O8A Y1 19(6) . . . . ?
C26A C27A C28A F17A -135(3) . . . . ?
C26A C27A C28A F18A 107(3) . . . . ?
C26A C27A C28A F16A -14(3) . . . . ?
O8A C27A C28A F17A 47(3) . . . . ?
O8A C27A C28A F18A -71(3) . . . . ?
O8A C27A C28A F16A 168(3) . . . . ?
C28A C27A O8A Y1 -163(3) . . . . ?
F47A C75A C74A O22A -77.4(19) . . . . ?
F47A C75A C74A C73A 105(2) . . . . ?
O22A C74A C73A C72A 2(4) . . . . ?
O20A C69A C68A C67A 2(2) . . . . ?
O21A C72A C71A F45A 80(4) . . . . ?
O21A C72A C71A F43A -36(4) . . . . ?
O21A C72A C71A F44A -158(3) . . . . ?
O19A C67A C66A F37A 59(4) . . . . ?
O19A C67A C66A F38A 180(3) . . . . ?
O19A C67A C66A F39A -58(4) . . . . ?
O19A C67A C68A C69A -5(5) . . . . ?
C75A C74A C73A C72A 180(3) . . . . ?
F46A C75A C74A O22A 40.2(19) . . . . ?
F46A C75A C74A C73A -138(2) . . . . ?
C74A C73A C72A O21A 1(6) . . . . ?
C74A C73A C72A C71A 173(3) . . . . ?
F48A C75A C74A O22A 168(2) . . . . ?
F48A C75A C74A C73A -10(3) . . . . ?
C70A C69A C68A C67A 176(3) . . . . ?
C66A C67A C68A C69A -173(2) . . . . ?
F40A C70A C69A O20A 66(2) . . . . ?
F40A C70A C69A C68A -109(2) . . . . ?
F41A C70A C69A O20A -49(2) . . . . ?
F41A C70A C69A C68A 136.2(18) . . . . ?
F42A C70A C69A O20A -171(2) . . . . ?
F42A C70A C69A C68A 14(3) . . . . ?
C73A C72A C71A F45A -92(3) . . . . ?
C73A C72A C71A F43A 152(3) . . . . ?
C73A C72A C71A F44A 29(4) . . . . ?
C68A C67A C66A F37A -133(3) . . . . ?
C68A C67A C66A F38A -12(4) . . . . ?
C68A C67A C66A F39A 110(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
