#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/49/7034947.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7034947
loop_
_publ_author_name
'Zhu, Mei'
'Wang, Juanjuan'
'Yang, Meng'
'Ma, Yue'
'Li, Licun'
_publ_section_title
;
 Slow magnetic relaxation in two-dimensional 3d-4f complexes based on
 phenyl pyrimidyl substituted nitronyl nitroxide radicals.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9815
_journal_page_last               9822
_journal_paper_doi               10.1039/c4dt03330b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C79 H47 Cu3 F54 Ho N8 O22'
_chemical_formula_weight         2841.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-27 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.176(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6213(4)
_cell_length_b                   18.7644(8)
_cell_length_c                   37.4656(9)
_cell_measurement_reflns_used    8717
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.9340
_cell_measurement_theta_min      3.0360
_cell_volume                     10660.2(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            47861
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5571
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.073
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1509
_refine_ls_number_reflns         18768
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+18.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.2076
_reflns_number_gt                12382
_reflns_number_total             18768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03330b2.cif
_cod_data_source_block           Ho
_cod_depositor_comments
'Adding full bibliography for 7034945--7034947.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7034947
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.41937(2) -0.29524(2) -0.099306(10) 0.02655(13) Uani 1 1 d . . .
Cu1 Cu 0.66324(7) -0.27715(6) -0.26493(3) 0.0389(3) Uani 1 1 d . . .
Cu2 Cu 0.16633(6) -0.24816(6) -0.43887(3) 0.0296(2) Uani 1 1 d . . .
Cu3 Cu -0.09476(7) -0.29401(6) -0.35985(3) 0.0378(3) Uani 1 1 d . . .
F1 F 0.6687(3) -0.4631(4) -0.02825(17) 0.0655(17) Uani 1 1 d . . .
F2 F 0.6066(4) -0.4493(4) 0.01001(16) 0.085(2) Uani 1 1 d . . .
F3 F 0.5936(5) -0.5468(4) -0.0198(2) 0.116(3) Uani 1 1 d . . .
F4 F 0.3590(4) -0.5883(3) -0.14300(19) 0.0735(19) Uani 1 1 d . . .
F5 F 0.2606(4) -0.5385(4) -0.1287(2) 0.088(2) Uani 1 1 d . . .
F6 F 0.2783(4) -0.5059(3) -0.17933(16) 0.0703(18) Uani 1 1 d . . .
F7A F 0.6765(18) -0.2028(11) 0.0080(8) 0.083(2) Uani 0.472(9) 1 d PU A 1
F7B F 0.6718(16) -0.1834(11) 0.0134(7) 0.083(2) Uani 0.528(9) 1 d PU A 2
F8A F 0.6209(10) -0.1093(8) 0.0224(5) 0.083(2) Uani 0.472(9) 1 d PU A 1
F8B F 0.6272(9) -0.0756(8) -0.0012(4) 0.083(2) Uani 0.528(9) 1 d PU A 2
F9A F 0.6490(11) -0.1058(10) -0.0296(5) 0.083(2) Uani 0.472(9) 1 d PU A 1
F9B F 0.6697(10) -0.1389(9) -0.0363(4) 0.083(2) Uani 0.528(9) 1 d PU A 2
F10 F 0.3229(6) -0.0322(4) -0.0537(3) 0.136(4) Uani 1 1 d . . .
F11 F 0.2558(4) -0.1208(4) -0.04539(18) 0.0723(19) Uani 1 1 d . . .
F12 F 0.2373(5) -0.0900(4) -0.1022(2) 0.097(3) Uani 1 1 d . . .
F13 F 0.1263(4) -0.1922(5) -0.1805(2) 0.113(3) Uani 1 1 d . . .
F14 F 0.1419(4) -0.2738(5) -0.21520(19) 0.092(2) Uani 1 1 d . . .
F15 F 0.1503(5) -0.1726(6) -0.2314(2) 0.135(4) Uani 1 1 d . . .
F16 F 0.4996(5) -0.0905(3) -0.17436(18) 0.077(2) Uani 1 1 d . . .
F17 F 0.4059(5) -0.0229(4) -0.1650(2) 0.094(2) Uani 1 1 d . . .
F18 F 0.5178(5) -0.0621(4) -0.1175(2) 0.090(2) Uani 1 1 d . . .
F19A F 0.7749(13) -0.4712(11) -0.1896(6) 0.091(2) Uani 0.561(11) 1 d PU B 1
F19B F 0.7473(16) -0.4721(14) -0.1843(7) 0.091(2) Uani 0.439(11) 1 d PU B 2
F20A F 0.6500(10) -0.5232(8) -0.2057(5) 0.091(2) Uani 0.561(11) 1 d PU B 1
F20B F 0.6570(13) -0.5444(10) -0.2261(6) 0.091(2) Uani 0.439(11) 1 d PU B 2
F21A F 0.7139(15) -0.5380(10) -0.2411(6) 0.091(2) Uani 0.439(11) 1 d PU B 1
F21B F 0.7612(11) -0.5087(8) -0.2394(4) 0.091(2) Uani 0.561(11) 1 d PU B 2
F22 F 0.3673(4) -0.3842(6) -0.3079(2) 0.124(3) Uani 1 1 d . . .
F23A F 0.4133(6) -0.4570(6) -0.3338(4) 0.082(3) Uani 0.671(13) 1 d PU B 1
F23B F 0.4313(14) -0.4200(13) -0.3530(8) 0.082(3) Uani 0.329(13) 1 d PU B 2
F24 F 0.3955(5) -0.3426(5) -0.3511(2) 0.123(3) Uani 1 1 d . . .
F25 F 0.5617(5) -0.0400(4) -0.3015(2) 0.093(2) Uani 1 1 d . . .
F26 F 0.6624(5) 0.0017(3) -0.2512(2) 0.089(2) Uani 1 1 d . . .
F27 F 0.5617(7) -0.0633(4) -0.2462(3) 0.149(5) Uani 1 1 d . . .
F28 F 0.9461(5) -0.2042(5) -0.2352(3) 0.119(3) Uani 1 1 d . . .
F29 F 0.9380(5) -0.1122(6) -0.2068(3) 0.133(4) Uani 1 1 d . . .
F30A F 0.9308(17) -0.174(2) -0.1755(7) 0.082(4) Uani 0.314(19) 1 d PU C 1
F30B F 0.9406(7) -0.2220(9) -0.1821(3) 0.082(4) Uani 0.686(19) 1 d PU C 2
F31 F 0.4430(4) -0.1449(4) -0.3977(2) 0.077(2) Uani 1 1 d . . .
F32 F 0.4245(4) -0.1600(4) -0.34569(18) 0.084(2) Uani 1 1 d . . .
F33 F 0.4105(4) -0.0564(3) -0.37152(18) 0.0640(16) Uani 1 1 d . . .
F34A F 0.1204(10) 0.0197(9) -0.4535(6) 0.099(3) Uani 0.539(11) 1 d PU D 1
F34B F 0.1118(12) 0.0282(11) -0.4333(8) 0.099(3) Uani 0.461(11) 1 d PU D 2
F35A F 0.0025(8) -0.0442(12) -0.4539(6) 0.099(3) Uani 0.461(11) 1 d PDU D 1
F35B F 0.0132(9) -0.0404(10) -0.4696(4) 0.099(3) Uani 0.539(11) 1 d PDU D 2
F36A F 0.1051(12) 0.0009(10) -0.4054(7) 0.099(3) Uani 0.461(11) 1 d PU D 1
F36B F 0.0556(10) -0.0371(8) -0.4064(5) 0.099(3) Uani 0.539(11) 1 d PU D 2
F37 F 0.2196(4) -0.5055(3) -0.4751(2) 0.081(2) Uani 1 1 d . . .
F38 F 0.3285(3) -0.4414(3) -0.4406(2) 0.0695(18) Uani 1 1 d . . .
F39 F 0.2526(4) -0.4927(4) -0.4148(2) 0.085(2) Uani 1 1 d . . .
F40 F -0.0793(4) -0.3070(4) -0.5441(2) 0.104(3) Uani 1 1 d . . .
F41 F -0.0674(4) -0.4198(4) -0.5364(2) 0.082(2) Uani 1 1 d . . .
F42 F -0.1105(4) -0.3553(4) -0.5009(2) 0.089(2) Uani 1 1 d . . .
F43 F -0.1289(6) -0.1945(4) -0.47691(17) 0.095(3) Uani 1 1 d . E .
F44 F -0.1600(4) -0.0908(3) -0.46401(17) 0.0660(17) Uani 1 1 d . E .
F45 F -0.2531(4) -0.1733(4) -0.47564(17) 0.092(2) Uani 1 1 d . E .
F46A F -0.0717(14) -0.0209(12) -0.3302(6) 0.085(2) Uani 0.474(17) 1 d PU E 1
F46B F -0.0405(13) -0.0186(11) -0.3361(5) 0.085(2) Uani 0.526(17) 1 d PU E 2
F47A F -0.0720(13) -0.0761(9) -0.2940(5) 0.085(2) Uani 0.526(17) 1 d PU E 1
F47B F -0.1152(14) -0.0939(10) -0.2983(5) 0.085(2) Uani 0.474(17) 1 d PU E 2
F48A F 0.0510(12) -0.0888(9) -0.3007(5) 0.085(2) Uani 0.526(17) 1 d PU E 1
F48B F 0.0238(13) -0.0963(10) -0.2882(5) 0.085(2) Uani 0.474(17) 1 d PU E 2
F49 F -0.1258(7) -0.4971(5) -0.4350(3) 0.123(3) Uani 1 1 d . F .
F50 F 0.0093(7) -0.4684(5) -0.4134(3) 0.135(4) Uani 1 1 d . F .
F51A F 0.022(6) -0.544(3) -0.3809(17) 0.110(5) Uani 0.18(3) 1 d PU F 1
F51B F -0.0410(13) -0.5566(6) -0.3898(4) 0.110(5) Uani 0.82(3) 1 d PU F 2
F52A F 0.0791(10) -0.4145(12) -0.2468(5) 0.138(3) Uiso 0.570(13) 1 d PD G 1
F52B F 0.0732(15) -0.4722(15) -0.2541(8) 0.138(3) Uiso 0.430(13) 1 d PD G 2
F53A F -0.0549(19) -0.3982(15) -0.2471(8) 0.138(3) Uiso 0.430(13) 1 d P G 1
F53B F 0.0054(15) -0.3906(12) -0.2404(6) 0.138(3) Uiso 0.570(13) 1 d P G 2
F54A F -0.0255(15) -0.5012(8) -0.2641(6) 0.138(3) Uiso 0.570(13) 1 d PD G 1
F54B F -0.0587(15) -0.4732(15) -0.2602(8) 0.138(3) Uiso 0.430(13) 1 d PD G 2
O1 O 0.3672(4) -0.4074(3) -0.12903(15) 0.0336(14) Uani 1 1 d . . .
O2 O 0.5128(3) -0.3803(3) -0.05736(14) 0.0264(12) Uani 1 1 d . . .
O3 O 0.4554(4) -0.1939(3) -0.12676(16) 0.0373(14) Uani 1 1 d . . .
O4 O 0.2955(4) -0.2681(3) -0.15494(15) 0.0359(14) Uani 1 1 d . . .
O5 O 0.3461(4) -0.2031(3) -0.08165(17) 0.0389(15) Uani 1 1 d . . .
O6 O 0.5267(4) -0.2321(3) -0.04919(16) 0.0392(15) Uani 1 1 d . . .
O7 O 0.1884(4) -0.2511(4) -0.00006(16) 0.0444(16) Uani 1 1 d . . .
O8 O 0.3385(3) -0.3485(3) -0.06850(15) 0.0311(13) Uani 1 1 d . . .
O9 O 0.5101(3) -0.3324(3) -0.12912(13) 0.0289(13) Uani 1 1 d . . .
O10 O 0.6330(4) -0.2321(4) -0.20764(16) 0.0451(16) Uani 1 1 d . . .
O11 O 0.7015(4) -0.3669(4) -0.24018(19) 0.0589(19) Uani 1 1 d . . .
O12 O 0.5418(4) -0.3114(3) -0.29330(16) 0.0363(14) Uani 1 1 d . . .
O13 O 0.6188(4) -0.1767(3) -0.27687(16) 0.0385(14) Uani 1 1 d . C .
O14 O 0.7833(4) -0.2454(4) -0.24117(17) 0.0480(17) Uani 1 1 d . C .
O15 O 0.2831(4) -0.2057(3) -0.41209(16) 0.0336(13) Uani 1 1 d . . .
O16 O 0.1086(4) -0.1536(3) -0.44741(17) 0.0448(16) Uani 1 1 d . . .
O17 O 0.0522(3) -0.2866(3) -0.47138(15) 0.0320(13) Uani 1 1 d . . .
O18 O 0.2231(3) -0.3413(3) -0.43352(15) 0.0322(13) Uani 1 1 d . . .
O19 O -0.1366(4) -0.2459(4) -0.41015(16) 0.0410(15) Uani 1 1 d . . .
O20 O -0.0719(4) -0.2023(4) -0.33192(16) 0.0419(15) Uani 1 1 d . . .
O21 O -0.0553(4) -0.3451(4) -0.31038(17) 0.0517(18) Uani 1 1 d . . .
O22 O -0.0957(4) -0.3812(4) -0.38929(16) 0.0453(16) Uani 1 1 d . . .
N1 N 0.2062(4) -0.2836(4) -0.02586(18) 0.0320(17) Uani 1 1 d . . .
N2 N 0.2764(4) -0.3294(4) -0.05764(17) 0.0287(15) Uani 1 1 d . . .
N3 N 0.6762(5) -0.2124(4) 0.17505(19) 0.0400(19) Uani 1 1 d . . .
N4 N 0.7641(5) -0.2076(4) 0.1385(2) 0.045(2) Uani 1 1 d . . .
N5 N 0.5661(4) -0.3043(3) -0.14122(17) 0.0249(15) Uani 1 1 d . . .
N6 N 0.6235(4) -0.2558(4) -0.17788(17) 0.0369(18) Uani 1 1 d . . .
N7 N 0.0614(4) -0.2844(4) -0.34784(18) 0.0387(19) Uani 1 1 d . . .
N8 N 0.1529(4) -0.2607(4) -0.38106(17) 0.0305(16) Uani 1 1 d . . .
C1 C 0.7522(6) -0.2065(5) 0.1719(2) 0.044(2) Uani 1 1 d . . .
H1 H 0.8023 -0.2012 0.1950 0.053 Uiso 1 1 calc R . .
C2 C 0.6056(5) -0.2221(5) 0.1419(2) 0.036(2) Uani 1 1 d . . .
H2 H 0.5512 -0.2274 0.1432 0.043 Uiso 1 1 calc R . .
C3 C 0.6085(5) -0.2249(5) 0.1057(2) 0.037(2) Uani 1 1 d . . .
C4 C 0.6920(5) -0.2168(5) 0.1060(2) 0.038(2) Uani 1 1 d . . .
H4 H 0.6974 -0.2179 0.0822 0.046 Uiso 1 1 calc R . .
C5 C 0.5281(5) -0.2364(5) 0.0695(2) 0.033(2) Uani 1 1 d . . .
C6 C 0.4507(5) -0.2014(5) 0.0634(2) 0.035(2) Uani 1 1 d . . .
H6 H 0.4508 -0.1661 0.0808 0.042 Uiso 1 1 calc R . .
C7 C 0.3736(6) -0.2175(5) 0.0322(2) 0.035(2) Uani 1 1 d . . .
H7 H 0.3220 -0.1933 0.0286 0.042 Uiso 1 1 calc R . .
C8 C 0.3727(5) -0.2702(4) 0.0058(2) 0.0290(19) Uani 1 1 d . . .
C9 C 0.4515(5) -0.3036(5) 0.0108(2) 0.0299(19) Uani 1 1 d . . .
H9 H 0.4520 -0.3373 -0.0074 0.036 Uiso 1 1 calc R . .
C10 C 0.5275(5) -0.2874(4) 0.0419(2) 0.0303(19) Uani 1 1 d . . .
H10 H 0.5797 -0.3102 0.0450 0.036 Uiso 1 1 calc R . .
C11 C 0.2881(5) -0.2928(4) -0.0254(2) 0.0275(18) Uani 1 1 d . . .
C12 C 0.1323(5) -0.3087(5) -0.0637(2) 0.035(2) Uani 1 1 d . . .
C13 C 0.0622(5) -0.3439(6) -0.0538(3) 0.050(3) Uani 1 1 d . . .
H13A H 0.0877 -0.3828 -0.0361 0.075 Uiso 1 1 calc R . .
H13B H 0.0159 -0.3614 -0.0773 0.075 Uiso 1 1 calc R . .
H13C H 0.0383 -0.3097 -0.0416 0.075 Uiso 1 1 calc R . .
C14 C 0.0996(6) -0.2412(6) -0.0880(3) 0.051(3) Uani 1 1 d . . .
H14A H 0.0826 -0.2068 -0.0735 0.077 Uiso 1 1 calc R . .
H14B H 0.0498 -0.2525 -0.1119 0.077 Uiso 1 1 calc R . .
H14C H 0.1460 -0.2219 -0.0941 0.077 Uiso 1 1 calc R . .
C15 C 0.1853(5) -0.3582(5) -0.0784(2) 0.034(2) Uani 1 1 d . . .
C16 C 0.1576(6) -0.3577(6) -0.1226(2) 0.047(3) Uani 1 1 d . . .
H16A H 0.1668 -0.3110 -0.1307 0.070 Uiso 1 1 calc R . .
H16B H 0.0963 -0.3700 -0.1355 0.070 Uiso 1 1 calc R . .
H16C H 0.1922 -0.3918 -0.1293 0.070 Uiso 1 1 calc R . .
C17 C 0.1905(6) -0.4356(5) -0.0634(3) 0.046(2) Uani 1 1 d . . .
H17A H 0.2333 -0.4617 -0.0692 0.068 Uiso 1 1 calc R . .
H17B H 0.1338 -0.4580 -0.0760 0.068 Uiso 1 1 calc R . .
H17C H 0.2074 -0.4351 -0.0356 0.068 Uiso 1 1 calc R . .
C18 C 0.2969(8) -0.0951(6) -0.0659(4) 0.062(3) Uani 1 1 d . . .
C19 C 0.3715(7) -0.1468(5) -0.0635(3) 0.045(2) Uani 1 1 d . . .
C20 C 0.4579(8) -0.1251(5) -0.0418(3) 0.054(3) Uani 1 1 d . . .
H20 H 0.4689 -0.0796 -0.0310 0.065 Uiso 1 1 calc R . .
C21 C 0.5278(7) -0.1704(6) -0.0361(3) 0.048(3) Uani 1 1 d . A .
C22 C 0.6188(9) -0.1430(7) -0.0115(4) 0.069(3) Uani 1 1 d . . .
C23 C 0.5957(6) -0.4782(5) -0.0236(3) 0.039(2) Uani 1 1 d . . .
C24 C 0.5155(5) -0.4464(4) -0.0576(2) 0.0275(18) Uani 1 1 d . . .
C25 C 0.4572(6) -0.4941(5) -0.0842(3) 0.039(2) Uani 1 1 d . . .
H25 H 0.4654 -0.5429 -0.0798 0.047 Uiso 1 1 calc R . .
C26 C 0.3865(5) -0.4690(5) -0.1175(2) 0.0301(19) Uani 1 1 d . . .
C27 C 0.3215(6) -0.5259(6) -0.1429(3) 0.045(2) Uani 1 1 d . . .
C28 C 0.1715(7) -0.2094(8) -0.2004(3) 0.067(3) Uani 1 1 d . . .
C29 C 0.2693(6) -0.2118(6) -0.1741(2) 0.045(2) Uani 1 1 d . . .
C30 C 0.3169(6) -0.1519(6) -0.1732(3) 0.052(3) Uani 1 1 d . . .
H30 H 0.2885 -0.1130 -0.1887 0.062 Uiso 1 1 calc R . .
C31 C 0.4079(7) -0.1476(5) -0.1495(3) 0.047(2) Uani 1 1 d . . .
C32 C 0.4589(8) -0.0796(6) -0.1517(3) 0.055(3) Uani 1 1 d . . .
C33 C 0.6844(6) -0.2930(6) -0.0744(2) 0.059(3) Uani 1 1 d . . .
H33A H 0.6552 -0.2494 -0.0732 0.089 Uiso 1 1 calc R . .
H33B H 0.7470 -0.2872 -0.0604 0.089 Uiso 1 1 calc R . .
H33C H 0.6645 -0.3307 -0.0626 0.089 Uiso 1 1 calc R . .
C34 C 0.6628(6) -0.3116(6) -0.1171(2) 0.043(2) Uani 1 1 d . . .
C35 C 0.6850(6) -0.3885(6) -0.1217(3) 0.060(3) Uani 1 1 d . . .
H35A H 0.6517 -0.4195 -0.1125 0.090 Uiso 1 1 calc R . .
H35B H 0.7468 -0.3965 -0.1068 0.090 Uiso 1 1 calc R . .
H35C H 0.6704 -0.3982 -0.1488 0.090 Uiso 1 1 calc R . .
C36 C 0.7850(6) -0.2768(6) -0.1403(3) 0.059(3) Uani 1 1 d . . .
H36A H 0.7771 -0.3216 -0.1538 0.088 Uiso 1 1 calc R . .
H36B H 0.8304 -0.2815 -0.1144 0.088 Uiso 1 1 calc R . .
H36C H 0.8015 -0.2410 -0.1543 0.088 Uiso 1 1 calc R . .
C37 C 0.7035(7) -0.1806(5) -0.1225(3) 0.053(3) Uani 1 1 d . . .
H37A H 0.7135 -0.1479 -0.1400 0.080 Uiso 1 1 calc R . .
H37B H 0.7513 -0.1774 -0.0971 0.080 Uiso 1 1 calc R . .
H37C H 0.6492 -0.1689 -0.1206 0.080 Uiso 1 1 calc R . .
C38 C 0.6982(5) -0.2551(5) -0.1379(2) 0.036(2) Uani 1 1 d . . .
C39 C 0.5450(5) -0.2780(5) -0.1769(2) 0.031(2) Uani 1 1 d . . .
C40 C 0.4598(5) -0.2721(5) -0.2098(2) 0.031(2) Uani 1 1 d . . .
C41 C 0.3914(5) -0.3207(5) -0.2129(2) 0.036(2) Uani 1 1 d . . .
H41 H 0.4002 -0.3542 -0.1933 0.043 Uiso 1 1 calc R . .
C42 C 0.3115(6) -0.3175(5) -0.2453(2) 0.037(2) Uani 1 1 d . . .
H42 H 0.2670 -0.3497 -0.2478 0.044 Uiso 1 1 calc R . .
C43 C 0.2974(5) -0.2669(5) -0.2740(2) 0.033(2) Uani 1 1 d . . .
C44 C 0.3637(6) -0.2167(5) -0.2698(2) 0.034(2) Uani 1 1 d . . .
H44 H 0.3534 -0.1810 -0.2884 0.041 Uiso 1 1 calc R . .
C45 C 0.4437(6) -0.2207(5) -0.2383(2) 0.037(2) Uani 1 1 d . . .
H45 H 0.4878 -0.1882 -0.2360 0.045 Uiso 1 1 calc R . .
C46 C 0.2157(5) -0.2681(5) -0.3107(2) 0.035(2) Uani 1 1 d . . .
C47 C 0.2223(5) -0.2576(5) -0.3463(2) 0.0313(19) Uani 1 1 d . . .
H47 H 0.2775 -0.2480 -0.3459 0.038 Uiso 1 1 calc R . .
C48 C 0.0760(5) -0.2748(5) -0.3798(2) 0.035(2) Uani 1 1 d . . .
H48 H 0.0274 -0.2784 -0.4037 0.042 Uiso 1 1 calc R . .
C49 C 0.1314(6) -0.2801(5) -0.3137(2) 0.041(2) Uani 1 1 d . . .
H49 H 0.1229 -0.2855 -0.2907 0.049 Uiso 1 1 calc R . .
C50 C 0.7064(9) -0.4852(7) -0.2225(3) 0.073(4) Uani 1 1 d . . .
C51 C 0.6556(7) -0.4222(6) -0.2448(3) 0.049(2) Uani 1 1 d . B .
C52 C 0.5662(7) -0.4282(5) -0.2692(3) 0.051(3) Uani 1 1 d . . .
H52 H 0.5381 -0.4712 -0.2694 0.061 Uiso 1 1 calc R B .
C53 C 0.5169(6) -0.3737(5) -0.2933(3) 0.037(2) Uani 1 1 d . B .
C54 C 0.4252(6) -0.3907(5) -0.3220(3) 0.044(2) Uani 1 1 d . B .
C55 C 0.9092(8) -0.1780(9) -0.2129(3) 0.082(4) Uani 1 1 d . C .
C56 C 0.8087(6) -0.1825(7) -0.2328(3) 0.051(3) Uani 1 1 d . . .
C57 C 0.7578(7) -0.1206(6) -0.2405(3) 0.055(3) Uani 1 1 d . C .
H57 H 0.7849 -0.0768 -0.2320 0.066 Uiso 1 1 calc R . .
C58 C 0.6663(7) -0.1243(6) -0.2609(3) 0.048(3) Uani 1 1 d . . .
C59 C 0.6140(8) -0.0565(6) -0.2648(3) 0.058(3) Uani 1 1 d . C .
C60 C 0.3940(6) -0.1252(5) -0.3791(3) 0.046(2) Uani 1 1 d . . .
C61 C 0.2975(6) -0.1423(5) -0.4032(2) 0.036(2) Uani 1 1 d . . .
C62 C 0.2358(6) -0.0872(5) -0.4108(3) 0.057(3) Uani 1 1 d . . .
H62 H 0.2556 -0.0420 -0.4011 0.068 Uiso 1 1 calc R . .
C63 C 0.1465(7) -0.0978(5) -0.4323(3) 0.051(3) Uani 1 1 d . D .
C64 C 0.0820(7) -0.0347(7) -0.4387(5) 0.092(5) Uani 1 1 d D . .
C65 C 0.2473(6) -0.4589(5) -0.4463(3) 0.050(3) Uani 1 1 d . . .
C66 C 0.1882(5) -0.3948(5) -0.4544(2) 0.033(2) Uani 1 1 d . . .
C67 C 0.1007(5) -0.4010(5) -0.4813(3) 0.043(2) Uani 1 1 d . . .
H67 H 0.0822 -0.4430 -0.4955 0.051 Uiso 1 1 calc R . .
C68 C 0.0401(5) -0.3460(5) -0.4876(2) 0.034(2) Uani 1 1 d . . .
C69 C -0.0531(7) -0.3576(6) -0.5171(3) 0.056(3) Uani 1 1 d . . .
C70 C 0.0060(11) -0.4408(8) -0.2586(6) 0.135(8) Uani 1 1 d D . .
C71 C -0.0357(9) -0.4087(8) -0.3073(3) 0.070(4) Uani 1 1 d . G .
C72 C -0.0335(10) -0.4576(7) -0.3345(4) 0.096(5) Uani 1 1 d . . .
H72 H -0.0117 -0.5033 -0.3266 0.116 Uiso 1 1 calc R G .
C73 C -0.0641(7) -0.4382(6) -0.3738(3) 0.056(3) Uani 1 1 d . F .
C74 C -0.0537(13) -0.4918(7) -0.4037(5) 0.089(5) Uani 1 1 d . . .
C75 C -0.0415(11) -0.0811(11) -0.3183(4) 0.109(6) Uani 1 1 d . . .
C76 C -0.0733(7) -0.1442(6) -0.3465(3) 0.052(3) Uani 1 1 d . E .
C77 C -0.1017(6) -0.1285(6) -0.3866(3) 0.054(3) Uani 1 1 d . . .
H77 H -0.0994 -0.0815 -0.3941 0.065 Uiso 1 1 calc R E .
C78 C -0.1328(6) -0.1803(6) -0.4153(2) 0.039(2) Uani 1 1 d . E .
C79 C -0.1686(7) -0.1595(6) -0.4588(3) 0.051(3) Uani 1 1 d . . .
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'
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
O4 Ho1 O6 136.5(2) . .
O4 Ho1 O9 98.44(18) . .
O6 Ho1 O9 96.13(19) . .
O4 Ho1 O8 93.45(19) . .
O6 Ho1 O8 103.14(18) . .
O9 Ho1 O8 137.01(19) . .
O4 Ho1 O2 149.5(2) . .
O6 Ho1 O2 74.0(2) . .
O9 Ho1 O2 74.57(17) . .
O8 Ho1 O2 74.46(18) . .
O4 Ho1 O3 73.7(2) . .
O6 Ho1 O3 72.1(2) . .
O9 Ho1 O3 72.58(19) . .
O8 Ho1 O3 150.0(2) . .
O2 Ho1 O3 129.04(19) . .
O4 Ho1 O5 73.7(2) . .
O6 Ho1 O5 73.3(2) . .
O9 Ho1 O5 150.0(2) . .
O8 Ho1 O5 72.90(19) . .
O2 Ho1 O5 126.21(18) . .
O3 Ho1 O5 77.5(2) . .
O4 Ho1 O1 75.7(2) . .
O6 Ho1 O1 147.7(2) . .
O9 Ho1 O1 72.07(18) . .
O8 Ho1 O1 71.20(18) . .
O2 Ho1 O1 73.92(19) . .
O3 Ho1 O1 128.40(19) . .
O5 Ho1 O1 130.6(2) . .
O11 Cu1 O14 88.4(3) . .
O11 Cu1 O12 92.2(3) . .
O14 Cu1 O12 175.1(2) . .
O11 Cu1 O13 163.6(2) . .
O14 Cu1 O13 91.7(3) . .
O12 Cu1 O13 89.1(2) . .
O11 Cu1 N3 104.4(3) . 4
O14 Cu1 N3 89.1(2) . 4
O12 Cu1 N3 86.1(2) . 4
O13 Cu1 N3 92.0(2) . 4
O11 Cu1 O10 91.5(2) . .
O14 Cu1 O10 91.9(2) . .
O12 Cu1 O10 92.9(2) . .
O13 Cu1 O10 72.2(2) . .
N3 Cu1 O10 164.1(2) 4 .
O17 Cu2 O18 92.2(2) . .
O17 Cu2 O15 172.7(2) . .
O18 Cu2 O15 88.6(2) . .
O17 Cu2 O16 87.0(3) . .
O18 Cu2 O16 176.6(2) . .
O15 Cu2 O16 91.8(2) . .
O17 Cu2 N8 96.2(2) . .
O18 Cu2 N8 92.4(2) . .
O15 Cu2 N8 91.0(2) . .
O16 Cu2 N8 91.0(2) . .
O17 Cu2 O7 83.9(2) . 4
O18 Cu2 O7 80.9(2) . 4
O15 Cu2 O7 89.1(2) . 4
O16 Cu2 O7 95.8(2) . 4
N8 Cu2 O7 173.2(2) . 4
O21 Cu3 O19 178.0(3) . .
O21 Cu3 O22 92.7(3) . .
O19 Cu3 O22 85.7(3) . .
O21 Cu3 O20 90.5(3) . .
O19 Cu3 O20 91.3(3) . .
O22 Cu3 O20 168.3(3) . .
O21 Cu3 N4 88.5(2) . 4_455
O19 Cu3 N4 90.7(2) . 4_455
O22 Cu3 N4 102.7(3) . 4_455
O20 Cu3 N4 88.6(3) . 4_455
O21 Cu3 N7 86.7(2) . .
O19 Cu3 N7 94.3(2) . .
O22 Cu3 N7 85.9(2) . .
O20 Cu3 N7 83.0(3) . .
N4 Cu3 N7 170.4(2) 4_455 .
C54 F23B F24 54.2(9) . .
C54 F24 F23B 53.1(12) . .
C55 F29 F30A 49.2(13) . .
C55 F30A F29 49.9(12) . .
C75 F46A F47A 45.3(13) . .
C75 F47A F46A 46.6(12) . .
C26 O1 Ho1 132.6(5) . .
C24 O2 Ho1 134.1(5) . .
C31 O3 Ho1 131.2(6) . .
C29 O4 Ho1 132.6(6) . .
C19 O5 Ho1 133.0(6) . .
C21 O6 Ho1 132.1(6) . .
N1 O7 Cu2 150.6(6) . 4_556
N2 O8 Ho1 136.8(5) . .
N5 O9 Ho1 138.1(5) . .
N6 O10 Cu1 139.8(6) . .
C51 O11 Cu1 126.9(7) . .
C53 O12 Cu1 125.2(6) . .
C58 O13 Cu1 122.0(6) . .
C56 O14 Cu1 126.2(7) . .
C61 O15 Cu2 125.1(6) . .
C63 O16 Cu2 124.4(6) . .
C68 O17 Cu2 124.3(5) . .
C66 O18 Cu2 124.6(5) . .
C78 O19 Cu3 125.9(6) . .
C76 O20 Cu3 125.6(6) . .
C71 O21 Cu3 122.7(7) . .
C73 O22 Cu3 123.7(6) . .
O7 N1 C11 126.2(7) . .
O7 N1 C12 120.2(6) . .
C11 N1 C12 113.2(6) . .
O8 N2 C11 125.7(6) . .
O8 N2 C15 120.2(6) . .
C11 N2 C15 113.5(6) . .
C1 N3 C2 116.0(7) . .
C1 N3 Cu1 123.9(6) . 4_556
C2 N3 Cu1 119.4(5) . 4_556
C4 N4 C1 115.7(7) . .
C4 N4 Cu3 123.4(5) . 4_656
C1 N4 Cu3 120.5(6) . 4_656
O9 N5 C39 124.6(6) . .
O9 N5 C34 119.9(6) . .
C39 N5 C34 114.7(6) . .
O10 N6 C39 125.9(6) . .
O10 N6 C38 121.6(6) . .
C39 N6 C38 112.3(6) . .
C48 N7 C49 116.6(7) . .
C48 N7 Cu3 114.5(5) . .
C49 N7 Cu3 128.5(5) . .
C48 N8 C47 115.6(6) . .
C48 N8 Cu2 121.7(5) . .
C47 N8 Cu2 122.6(5) . .
N3 C1 N4 126.4(8) . .
N3 C1 H1 116.8 . .
N4 C1 H1 116.8 . .
N3 C2 C3 123.6(7) . .
N3 C2 H2 118.2 . .
C3 C2 H2 118.2 . .
C2 C3 C4 115.1(7) . .
C2 C3 C5 121.7(7) . .
C4 C3 C5 123.2(7) . .
N4 C4 C3 123.1(7) . .
N4 C4 H4 118.5 . .
C3 C4 H4 118.5 . .
C6 C5 C10 118.5(7) . .
C6 C5 C3 121.0(7) . .
C10 C5 C3 120.3(8) . .
C7 C6 C5 121.4(8) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C8 119.8(8) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
C7 C8 C9 119.2(7) . .
C7 C8 C11 119.7(7) . .
C9 C8 C11 121.0(7) . .
C10 C9 C8 120.4(8) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C5 120.6(8) . .
C9 C10 H10 119.7 . .
C5 C10 H10 119.7 . .
N2 C11 N1 106.2(7) . .
N2 C11 C8 127.1(7) . .
N1 C11 C8 126.6(7) . .
C13 C12 N1 108.5(6) . .
C13 C12 C15 116.0(8) . .
N1 C12 C15 99.1(6) . .
C13 C12 C14 112.9(7) . .
N1 C12 C14 104.8(7) . .
C15 C12 C14 113.8(7) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C15 C12 101.8(6) . .
N2 C15 C16 110.7(6) . .
C12 C15 C16 115.1(7) . .
N2 C15 C17 104.9(7) . .
C12 C15 C17 113.2(7) . .
C16 C15 C17 110.3(7) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
F10 C18 F11 108.0(9) . .
F10 C18 F12 107.8(11) . .
F11 C18 F12 106.3(10) . .
F10 C18 C19 114.4(10) . .
F11 C18 C19 109.4(9) . .
F12 C18 C19 110.6(9) . .
O5 C19 C20 127.8(9) . .
O5 C19 C18 114.8(9) . .
C20 C19 C18 117.4(9) . .
C19 C20 C21 120.7(9) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
O6 C21 C20 129.1(9) . .
O6 C21 C22 113.9(10) . .
C20 C21 C22 117.0(10) . .
F9A C22 F7B 116(2) . .
F9A C22 F8B 66.0(12) . .
F7B C22 F8B 114.1(14) . .
F9A C22 F8A 112.5(14) . .
F7B C22 F8A 81.3(12) . .
F8B C22 F8A 48.8(8) . .
F9A C22 F7A 112.4(17) . .
F7B C22 F7A 16.3(14) . .
F8B C22 F7A 128.6(15) . .
F8A C22 F7A 97.3(15) . .
F9A C22 F9B 32.2(9) . .
F7B C22 F9B 95.2(17) . .
F8B C22 F9B 96.5(12) . .
F8A C22 F9B 136.7(12) . .
F7A C22 F9B 85.8(14) . .
F9A C22 C21 113.2(13) . .
F7B C22 C21 118.6(14) . .
F8B C22 C21 118.0(13) . .
F8A C22 C21 110.8(11) . .
F7A C22 C21 109.5(13) . .
F9B C22 C21 108.6(10) . .
F3 C23 F2 107.6(8) . .
F3 C23 F1 107.1(8) . .
F2 C23 F1 105.3(8) . .
F3 C23 C24 115.0(8) . .
F2 C23 C24 111.5(7) . .
F1 C23 C24 109.7(7) . .
O2 C24 C25 129.0(8) . .
O2 C24 C23 113.8(7) . .
C25 C24 C23 117.2(8) . .
C24 C25 C26 120.4(8) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
O1 C26 C25 129.2(8) . .
O1 C26 C27 114.8(8) . .
C25 C26 C27 115.9(8) . .
F6 C27 F4 107.8(8) . .
F6 C27 F5 106.5(8) . .
F4 C27 F5 106.2(8) . .
F6 C27 C26 112.9(8) . .
F4 C27 C26 113.7(8) . .
F5 C27 C26 109.3(7) . .
F15 C28 F13 112.4(12) . .
F15 C28 F14 101.1(10) . .
F13 C28 F14 105.2(10) . .
F15 C28 C29 115.6(10) . .
F13 C28 C29 110.7(9) . .
F14 C28 C29 110.8(10) . .
O4 C29 C30 128.2(9) . .
O4 C29 C28 115.2(9) . .
C30 C29 C28 116.5(9) . .
C29 C30 C31 121.5(9) . .
C29 C30 H30 119.2 . .
C31 C30 H30 119.2 . .
O3 C31 C30 127.4(9) . .
O3 C31 C32 113.8(9) . .
C30 C31 C32 118.7(9) . .
F18 C32 F16 107.5(10) . .
F18 C32 F17 106.4(10) . .
F16 C32 F17 108.7(8) . .
F18 C32 C31 111.3(8) . .
F16 C32 C31 110.3(9) . .
F17 C32 C31 112.5(9) . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N5 C34 C35 105.6(8) . .
N5 C34 C33 110.2(7) . .
C35 C34 C33 111.8(8) . .
N5 C34 C38 99.6(6) . .
C35 C34 C38 115.4(7) . .
C33 C34 C38 113.1(8) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C38 C36 H36A 109.5 . .
C38 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C38 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C37 C38 N6 106.5(7) . .
C37 C38 C36 111.1(8) . .
N6 C38 C36 110.5(7) . .
C37 C38 C34 114.5(7) . .
N6 C38 C34 99.5(6) . .
C36 C38 C34 113.8(8) . .
N5 C39 N6 105.9(7) . .
N5 C39 C40 130.1(7) . .
N6 C39 C40 124.0(7) . .
C45 C40 C41 119.2(7) . .
C45 C40 C39 121.4(7) . .
C41 C40 C39 119.4(7) . .
C42 C41 C40 119.3(8) . .
C42 C41 H41 120.3 . .
C40 C41 H41 120.3 . .
C43 C42 C41 120.6(8) . .
C43 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
C42 C43 C44 119.9(7) . .
C42 C43 C46 120.6(8) . .
C44 C43 C46 119.4(7) . .
C45 C44 C43 119.8(8) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C44 C45 C40 121.1(8) . .
C44 C45 H45 119.4 . .
C40 C45 H45 119.4 . .
C49 C46 C47 115.0(7) . .
C49 C46 C43 126.2(7) . .
C47 C46 C43 118.9(7) . .
N8 C47 C46 123.3(7) . .
N8 C47 H47 118.3 . .
C46 C47 H47 118.3 . .
N8 C48 N7 126.4(7) . .
N8 C48 H48 116.8 . .
N7 C48 H48 116.8 . .
N7 C49 C46 123.0(7) . .
N7 C49 H49 118.5 . .
C46 C49 H49 118.5 . .
F21A C50 F19A 115.9(16) . .
F21A C50 F19B 128.6(17) . .
F19A C50 F19B 24.8(12) . .
F21A C50 F20B 59.3(15) . .
F19A C50 F20B 120.8(16) . .
F19B C50 F20B 106.2(15) . .
F21A C50 F21B 41.5(11) . .
F19A C50 F21B 90.9(14) . .
F19B C50 F21B 114.3(16) . .
F20B C50 F21B 100.3(15) . .
F21A C50 C51 118.7(13) . .
F19A C50 C51 116.0(13) . .
F19B C50 C51 112.1(14) . .
F20B C50 C51 114.4(13) . .
F21B C50 C51 109.1(11) . .
F21A C50 F20A 94.6(15) . .
F19A C50 F20A 98.5(13) . .
F19B C50 F20A 76.6(13) . .
F20B C50 F20A 36.6(9) . .
F21B C50 F20A 133.0(13) . .
C51 C50 F20A 107.6(11) . .
O11 C51 C52 125.4(10) . .
O11 C51 C50 113.8(10) . .
C52 C51 C50 120.7(10) . .
C51 C52 C53 123.6(10) . .
C51 C52 H52 118.2 . .
C53 C52 H52 118.2 . .
O12 C53 C52 125.9(9) . .
O12 C53 C54 116.2(8) . .
C52 C53 C54 117.8(9) . .
F22 C54 F23A 101.2(10) . .
F22 C54 F23B 137.9(13) . .
F23A C54 F23B 50.5(11) . .
F22 C54 F24 100.6(9) . .
F23A C54 F24 114.2(10) . .
F23B C54 F24 72.8(13) . .
F22 C54 C53 113.5(8) . .
F23A C54 C53 114.5(9) . .
F23B C54 C53 107.3(11) . .
F24 C54 C53 111.6(8) . .
F30A C55 F29 81.0(18) . .
F30A C55 F28 135.1(19) . .
F29 C55 F28 103.4(11) . .
F30A C55 F30B 42.5(14) . .
F29 C55 F30B 116.4(12) . .
F28 C55 F30B 101.5(15) . .
F30A C55 C56 107.0(15) . .
F29 C55 C56 112.7(13) . .
F28 C55 C56 111.7(10) . .
F30B C55 C56 110.4(11) . .
O14 C56 C57 128.3(9) . .
O14 C56 C55 111.4(11) . .
C57 C56 C55 120.2(11) . .
C58 C57 C56 120.3(10) . .
C58 C57 H57 119.9 . .
C56 C57 H57 119.9 . .
O13 C58 C57 129.4(10) . .
O13 C58 C59 113.0(9) . .
C57 C58 C59 117.6(10) . .
F27 C59 F25 105.9(11) . .
F27 C59 F26 107.5(9) . .
F25 C59 F26 104.1(9) . .
F27 C59 C58 110.1(9) . .
F25 C59 C58 113.6(9) . .
F26 C59 C58 114.9(10) . .
F32 C60 F31 106.4(8) . .
F32 C60 F33 108.4(8) . .
F31 C60 F33 105.4(8) . .
F32 C60 C61 111.3(8) . .
F31 C60 C61 110.7(8) . .
F33 C60 C61 114.1(8) . .
O15 C61 C62 127.7(8) . .
O15 C61 C60 114.0(8) . .
C62 C61 C60 118.2(9) . .
C63 C62 C61 122.4(9) . .
C63 C62 H62 118.8 . .
C61 C62 H62 118.8 . .
O16 C63 C62 127.8(9) . .
O16 C63 C64 112.8(9) . .
C62 C63 C64 119.4(9) . .
F35A C64 F35B 32.0(13) . .
F35A C64 F34B 119.3(18) . .
F35B C64 F34B 112.1(18) . .
F35A C64 F36A 110.8(19) . .
F35B C64 F36A 135.6(17) . .
F34B C64 F36A 55.7(14) . .
F35A C64 F34A 119.5(17) . .
F35B C64 F34A 94.9(16) . .
F34B C64 F34A 35.7(12) . .
F36A C64 F34A 90.1(14) . .
F35A C64 F36B 75.3(15) . .
F35B C64 F36B 107.1(16) . .
F34B C64 F36B 97.4(18) . .
F36A C64 F36B 45.5(11) . .
F34A C64 F36B 133.0(15) . .
F35A C64 C63 120.7(15) . .
F35B C64 C63 112.9(14) . .
F34B C64 C63 119.2(13) . .
F36A C64 C63 108.9(11) . .
F34A C64 C63 102.4(13) . .
F36B C64 C63 105.9(12) . .
F39 C65 F37 106.9(9) . .
F39 C65 F38 106.8(9) . .
F37 C65 F38 106.6(8) . .
F39 C65 C66 111.6(8) . .
F37 C65 C66 112.6(9) . .
F38 C65 C66 111.9(8) . .
O18 C66 C67 126.5(8) . .
O18 C66 C65 114.5(8) . .
C67 C66 C65 118.8(9) . .
C66 C67 C68 121.9(9) . .
C66 C67 H67 119.0 . .
C68 C67 H67 119.0 . .
O17 C68 C67 128.2(8) . .
O17 C68 C69 113.6(8) . .
C67 C68 C69 118.2(9) . .
F40 C69 F42 104.7(9) . .
F40 C69 F41 106.4(9) . .
F42 C69 F41 105.8(9) . .
F40 C69 C68 112.0(8) . .
F42 C69 C68 112.2(9) . .
F41 C69 C68 115.1(9) . .
F53B C70 F52A 72.9(16) . .
F53B C70 F54B 102(3) . .
F52A C70 F54B 163(3) . .
F53B C70 F54A 138(3) . .
F52A C70 F54A 137(2) . .
F54B C70 F54A 39.1(14) . .
F53B C70 F52B 123(2) . .
F52A C70 F52B 54.5(17) . .
F54B C70 F52B 121(2) . .
F54A C70 F52B 83.1(19) . .
F53B C70 F53A 39.2(15) . .
F52A C70 F53A 112(2) . .
F54B C70 F53A 66(2) . .
F54A C70 F53A 105(2) . .
F52B C70 F53A 157(2) . .
F53B C70 C71 103.6(16) . .
F52A C70 C71 98.4(15) . .
F54B C70 C71 98.8(18) . .
F54A C70 C71 100.4(16) . .
F52B C70 C71 105(2) . .
F53A C70 C71 95.1(14) . .
O21 C71 C72 131.3(10) . .
O21 C71 C70 113.8(11) . .
C72 C71 C70 114.6(11) . .
C71 C72 C73 119.8(11) . .
C71 C72 H72 120.1 . .
C73 C72 H72 120.1 . .
O22 C73 C72 128.8(11) . .
O22 C73 C74 111.8(10) . .
C72 C73 C74 119.3(11) . .
F49 C74 F51B 103.2(15) . .
F49 C74 F50 108.7(13) . .
F51B C74 F50 113.8(16) . .
F49 C74 F51A 134(3) . .
F51B C74 F51A 39(2) . .
F50 C74 F51A 79(3) . .
F49 C74 C73 111.5(13) . .
F51B C74 C73 111.1(12) . .
F50 C74 C73 108.5(12) . .
F51A C74 C73 108(2) . .
F47A C75 F48B 79.3(14) . .
F47A C75 F46A 88.1(18) . .
F48B C75 F46A 128(2) . .
F47A C75 F46B 113.3(19) . .
F48B C75 F46B 118(2) . .
F46A C75 F46B 28.3(12) . .
F47A C75 F48A 111.5(13) . .
F48B C75 F48A 33.7(10) . .
F46A C75 F48A 118(2) . .
F46B C75 F48A 95.1(18) . .
F47A C75 C76 116.4(18) . .
F48B C75 C76 112.1(17) . .
F46A C75 C76 118.8(13) . .
F46B C75 C76 113.7(13) . .
F48A C75 C76 104.2(14) . .
F47A C75 F47B 23.0(10) . .
F48B C75 F47B 95.0(16) . .
F46A C75 F47B 91.6(16) . .
F46B C75 F47B 119.8(16) . .
F48A C75 F47B 128.7(14) . .
C76 C75 F47B 95.0(13) . .
O20 C76 C77 127.0(10) . .
O20 C76 C75 116.6(10) . .
C77 C76 C75 116.4(11) . .
C78 C77 C76 122.5(10) . .
C78 C77 H77 118.7 . .
C76 C77 H77 118.7 . .
O19 C78 C77 126.6(8) . .
O19 C78 C79 113.1(8) . .
C77 C78 C79 120.3(9) . .
F45 C79 F43 108.7(9) . .
F45 C79 F44 106.3(9) . .
F43 C79 F44 107.8(9) . .
F45 C79 C78 109.6(8) . .
F43 C79 C78 111.4(8) . .
F44 C79 C78 112.8(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O4 2.308(5) .
Ho1 O6 2.317(6) .
Ho1 O9 2.322(5) .
Ho1 O8 2.325(5) .
Ho1 O2 2.331(5) .
Ho1 O3 2.353(5) .
Ho1 O5 2.360(6) .
Ho1 O1 2.373(6) .
Cu1 O11 1.902(8) .
Cu1 O14 1.917(6) .
Cu1 O12 1.964(6) .
Cu1 O13 2.007(6) .
Cu1 N3 2.354(6) 4
Cu1 O10 2.541(6) .
Cu2 O17 1.927(5) .
Cu2 O18 1.956(6) .
Cu2 O15 1.953(6) .
Cu2 O16 1.979(6) .
Cu2 N8 2.278(6) .
Cu2 O7 2.466(5) 4
Cu3 O21 1.946(6) .
Cu3 O19 1.944(6) .
Cu3 O22 1.970(7) .
Cu3 O20 1.968(6) .
Cu3 N4 2.321(7) 4_455
Cu3 N7 2.452(7) .
F1 C23 1.324(10) .
F2 C23 1.313(10) .
F3 C23 1.298(10) .
F4 C27 1.327(11) .
F5 C27 1.342(10) .
F6 C27 1.312(11) .
F7A C22 1.46(3) .
F7B C22 1.24(3) .
F8A C22 1.406(18) .
F8B C22 1.313(17) .
F9A C22 1.22(2) .
F9B C22 1.50(2) .
F10 C18 1.277(12) .
F11 C18 1.313(12) .
F12 C18 1.317(13) .
F13 C28 1.296(13) .
F14 C28 1.338(14) .
F15 C28 1.271(12) .
F16 C32 1.299(11) .
F17 C32 1.339(12) .
F18 C32 1.296(12) .
F19A C50 1.32(2) .
F19B C50 1.33(3) .
F20A C50 1.51(2) .
F20B C50 1.36(2) .
F21A C50 1.25(2) .
F21B C50 1.38(2) .
F22 C54 1.281(10) .
F23A C54 1.308(13) .
F23B C54 1.32(3) .
F23B F24 1.58(2) .
F24 C54 1.343(12) .
F25 C59 1.329(13) .
F26 C59 1.327(12) .
F27 C59 1.324(12) .
F28 C55 1.317(15) .
F29 C55 1.311(16) .
F29 F30A 1.69(3) .
F30A C55 1.30(3) .
F30B C55 1.340(17) .
F31 C60 1.326(10) .
F32 C60 1.314(11) .
F33 C60 1.325(11) .
F34A C64 1.43(2) .
F34B C64 1.26(2) .
F35A C64 1.219(10) .
F35B C64 1.255(9) .
F36A C64 1.32(2) .
F36B C64 1.44(2) .
F37 C65 1.317(11) .
F38 C65 1.321(10) .
F39 C65 1.310(11) .
F40 C69 1.324(12) .
F41 C69 1.342(11) .
F42 C69 1.326(12) .
F43 C79 1.302(11) .
F44 C79 1.321(11) .
F45 C79 1.308(12) .
F46A C75 1.24(3) .
F46A F47A 1.71(3) .
F46B C75 1.35(3) .
F47A C75 1.22(2) .
F47B C75 1.69(3) .
F48A C75 1.41(2) .
F48B C75 1.24(2) .
F49 C74 1.293(18) .
F50 C74 1.317(17) .
F51A C74 1.55(7) .
F51B C74 1.306(16) .
F52A C70 1.215(10) .
F52B C70 1.213(10) .
F53A C70 1.48(3) .
F53B C70 1.17(2) .
F54A C70 1.229(10) .
F54B C70 1.214(10) .
O1 C26 1.229(10) .
O2 C24 1.241(9) .
O3 C31 1.246(11) .
O4 C29 1.250(10) .
O5 C19 1.233(11) .
O6 C21 1.255(11) .
O7 N1 1.276(8) .
O7 Cu2 2.466(5) 4_556
O8 N2 1.305(7) .
O9 N5 1.301(7) .
O10 N6 1.269(8) .
O11 C51 1.259(11) .
O12 C53 1.241(10) .
O13 C58 1.249(11) .
O14 C56 1.250(12) .
O15 C61 1.232(10) .
O16 C63 1.235(10) .
O17 C68 1.245(10) .
O18 C66 1.260(10) .
O19 C78 1.252(11) .
O20 C76 1.216(11) .
O21 C71 1.231(14) .
O22 C73 1.228(11) .
N1 C11 1.364(9) .
N1 C12 1.521(10) .
N2 C11 1.333(9) .
N2 C15 1.491(10) .
N3 C1 1.321(10) .
N3 C2 1.327(10) .
N3 Cu1 2.354(6) 4_556
N4 C4 1.326(10) .
N4 C1 1.344(10) .
N4 Cu3 2.321(7) 4_656
N5 C39 1.332(9) .
N5 C34 1.493(10) .
N6 C39 1.384(10) .
N6 C38 1.504(9) .
N7 C48 1.329(9) .
N7 C49 1.334(10) .
N8 C48 1.325(10) .
N8 C47 1.342(10) .
C1 H1 0.9300 .
C2 C3 1.379(10) .
C2 H2 0.9300 .
C3 C4 1.391(11) .
C3 C5 1.477(11) .
C4 H4 0.9300 .
C5 C6 1.377(11) .
C5 C10 1.407(11) .
C6 C7 1.368(11) .
C6 H6 0.9300 .
C7 C8 1.395(11) .
C7 H7 0.9300 .
C8 C9 1.395(11) .
C8 C11 1.475(10) .
C9 C10 1.358(11) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C12 C13 1.511(11) .
C12 C15 1.531(11) .
C12 C14 1.524(12) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.526(10) .
C15 C17 1.547(12) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.548(14) .
C19 C20 1.391(14) .
C20 C21 1.384(14) .
C20 H20 0.9300 .
C21 C22 1.504(15) .
C23 C24 1.538(11) .
C24 C25 1.393(12) .
C25 C26 1.400(12) .
C25 H25 0.9300 .
C26 C27 1.540(12) .
C28 C29 1.518(13) .
C29 C30 1.367(13) .
C30 C31 1.409(13) .
C30 H30 0.9300 .
C31 C32 1.553(14) .
C33 C34 1.531(11) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.517(14) .
C34 C38 1.565(12) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C38 1.536(12) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.501(13) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C39 C40 1.451(11) .
C40 C45 1.381(11) .
C40 C41 1.424(11) .
C41 C42 1.387(11) .
C41 H41 0.9300 .
C42 C43 1.380(11) .
C42 H42 0.9300 .
C43 C44 1.408(11) .
C43 C46 1.486(11) .
C44 C45 1.373(11) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 C49 1.379(11) .
C46 C47 1.394(10) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C51 1.493(15) .
C51 C52 1.395(14) .
C52 C53 1.388(13) .
C52 H52 0.9300 .
C53 C54 1.496(13) .
C55 C56 1.528(15) .
C56 C57 1.396(15) .
C57 C58 1.397(13) .
C57 H57 0.9300 .
C58 C59 1.514(14) .
C60 C61 1.519(12) .
C61 C62 1.400(13) .
C62 C63 1.382(13) .
C62 H62 0.9300 .
C63 C64 1.548(16) .
C65 C66 1.503(13) .
C66 C67 1.394(11) .
C67 C68 1.393(12) .
C67 H67 0.9300 .
C68 C69 1.504(12) .
C70 C71 1.77(2) .
C71 C72 1.382(17) .
C72 C73 1.395(15) .
C72 H72 0.9300 .
C73 C74 1.566(17) .
C75 C76 1.529(19) .
C76 C77 1.412(13) .
C77 C78 1.382(13) .
C77 H77 0.9300 .
C78 C79 1.536(12) .
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
O4 Ho1 O1 C26 -168.6(7) .
O6 Ho1 O1 C26 15.0(8) .
O9 Ho1 O1 C26 87.4(7) .
O8 Ho1 O1 C26 -69.9(7) .
O2 Ho1 O1 C26 8.8(6) .
O3 Ho1 O1 C26 136.2(6) .
O5 Ho1 O1 C26 -115.4(7) .
O4 Ho1 O2 C24 2.9(8) .
O6 Ho1 O2 C24 -178.6(7) .
O9 Ho1 O2 C24 -77.4(6) .
O8 Ho1 O2 C24 72.4(6) .
O3 Ho1 O2 C24 -128.8(6) .
O5 Ho1 O2 C24 126.9(6) .
O1 Ho1 O2 C24 -2.0(6) .
O4 Ho1 O3 C31 22.5(7) .
O6 Ho1 O3 C31 -130.2(8) .
O9 Ho1 O3 C31 127.1(8) .
O8 Ho1 O3 C31 -45.0(9) .
O2 Ho1 O3 C31 179.2(7) .
O5 Ho1 O3 C31 -53.9(7) .
O1 Ho1 O3 C31 78.4(8) .
O6 Ho1 O4 C29 16.7(8) .
O9 Ho1 O4 C29 -91.6(7) .
O8 Ho1 O4 C29 129.9(7) .
O2 Ho1 O4 C29 -165.4(6) .
O3 Ho1 O4 C29 -22.6(7) .
O5 Ho1 O4 C29 58.8(7) .
O1 Ho1 O4 C29 -160.5(7) .
O4 Ho1 O5 C19 -132.9(8) .
O6 Ho1 O5 C19 18.3(7) .
O9 Ho1 O5 C19 -54.5(9) .
O8 Ho1 O5 C19 128.2(8) .
O2 Ho1 O5 C19 73.1(8) .
O3 Ho1 O5 C19 -56.5(7) .
O1 Ho1 O5 C19 173.2(7) .
O4 Ho1 O6 C21 22.1(8) .
O9 Ho1 O6 C21 131.2(7) .
O8 Ho1 O6 C21 -87.5(7) .
O2 Ho1 O6 C21 -156.8(7) .
O3 Ho1 O6 C21 61.7(7) .
O5 Ho1 O6 C21 -20.2(7) .
O1 Ho1 O6 C21 -163.0(7) .
O4 Ho1 O8 N2 -59.2(6) .
O6 Ho1 O8 N2 80.2(6) .
O9 Ho1 O8 N2 -165.5(6) .
O2 Ho1 O8 N2 149.2(7) .
O3 Ho1 O8 N2 3.5(9) .
O5 Ho1 O8 N2 12.6(6) .
O1 Ho1 O8 N2 -132.9(7) .
O4 Ho1 O9 N5 88.9(6) .
O6 Ho1 O9 N5 -50.0(6) .
O8 Ho1 O9 N5 -166.7(6) .
O2 Ho1 O9 N5 -121.5(6) .
O3 Ho1 O9 N5 19.0(6) .
O5 Ho1 O9 N5 17.0(8) .
O1 Ho1 O9 N5 160.8(6) .
O11 Cu1 O10 N6 -15.6(8) .
O14 Cu1 O10 N6 -104.0(8) .
O12 Cu1 O10 N6 76.7(8) .
O13 Cu1 O10 N6 164.8(8) .
N3 Cu1 O10 N6 162.6(8) 4
O14 Cu1 O11 C51 -174.1(8) .
O12 Cu1 O11 C51 1.0(8) .
O13 Cu1 O11 C51 95.3(12) .
N3 Cu1 O11 C51 -85.5(8) 4
O10 Cu1 O11 C51 94.0(8) .
O11 Cu1 O12 C53 -5.6(7) .
O14 Cu1 O12 C53 91(3) .
O13 Cu1 O12 C53 -169.3(6) .
N3 Cu1 O12 C53 98.6(6) 4
O10 Cu1 O12 C53 -97.2(6) .
O11 Cu1 O13 C58 74.3(12) .
O14 Cu1 O13 C58 -15.7(6) .
O12 Cu1 O13 C58 169.1(6) .
N3 Cu1 O13 C58 -104.8(6) 4
O10 Cu1 O13 C58 75.7(6) .
O11 Cu1 O14 C56 -153.1(7) .
O12 Cu1 O14 C56 110(3) .
O13 Cu1 O14 C56 10.5(7) .
N3 Cu1 O14 C56 102.5(7) 4
O10 Cu1 O14 C56 -61.7(7) .
O17 Cu2 O15 C61 87(2) .
O18 Cu2 O15 C61 -176.6(6) .
O16 Cu2 O15 C61 6.7(7) .
N8 Cu2 O15 C61 -84.2(7) .
O7 Cu2 O15 C61 102.5(6) 4
O17 Cu2 O16 C63 177.2(8) .
O18 Cu2 O16 C63 -107(4) .
O15 Cu2 O16 C63 -10.0(8) .
N8 Cu2 O16 C63 81.0(8) .
O7 Cu2 O16 C63 -99.3(8) 4
O18 Cu2 O17 C68 -15.3(6) .
O15 Cu2 O17 C68 81(2) .
O16 Cu2 O17 C68 161.5(6) .
N8 Cu2 O17 C68 -107.9(6) .
O7 Cu2 O17 C68 65.3(6) 4
O17 Cu2 O18 C66 14.0(6) .
O15 Cu2 O18 C66 -158.7(6) .
O16 Cu2 O18 C66 -62(4) .
N8 Cu2 O18 C66 110.3(6) .
O7 Cu2 O18 C66 -69.4(6) 4
O21 Cu3 O19 C78 163(7) .
O22 Cu3 O19 C78 -160.8(7) .
O20 Cu3 O19 C78 7.8(7) .
N4 Cu3 O19 C78 96.5(7) 4_455
N7 Cu3 O19 C78 -75.2(7) .
O21 Cu3 O20 C76 170.3(8) .
O19 Cu3 O20 C76 -10.5(8) .
O22 Cu3 O20 C76 64.8(16) .
N4 Cu3 O20 C76 -101.1(8) 4_455
N7 Cu3 O20 C76 83.7(8) .
O19 Cu3 O21 C71 42(8) .
O22 Cu3 O21 C71 5.0(9) .
O20 Cu3 O21 C71 -163.8(9) .
N4 Cu3 O21 C71 107.6(9) 4_455
N7 Cu3 O21 C71 -80.8(9) .
O21 Cu3 O22 C73 -10.4(8) .
O19 Cu3 O22 C73 170.7(8) .
O20 Cu3 O22 C73 94.9(15) .
N4 Cu3 O22 C73 -99.5(8) 4_455
N7 Cu3 O22 C73 76.1(8) .
Cu2 O7 N1 C11 -90.1(12) 4_556
Cu2 O7 N1 C12 97.4(11) 4_556
Ho1 O8 N2 C11 -80.0(9) .
Ho1 O8 N2 C15 109.8(8) .
Ho1 O9 N5 C39 -89.3(9) .
Ho1 O9 N5 C34 101.5(8) .
Cu1 O10 N6 C39 -88.7(11) .
Cu1 O10 N6 C38 98.0(9) .
O21 Cu3 N7 C48 156.7(7) .
O19 Cu3 N7 C48 -21.6(7) .
O22 Cu3 N7 C48 63.8(6) .
O20 Cu3 N7 C48 -112.5(6) .
N4 Cu3 N7 C48 -142.7(14) 4_455
O21 Cu3 N7 C49 -30.9(8) .
O19 Cu3 N7 C49 150.7(8) .
O22 Cu3 N7 C49 -123.8(8) .
O20 Cu3 N7 C49 59.9(8) .
N4 Cu3 N7 C49 30(2) 4_455
O17 Cu2 N8 C48 -13.0(7) .
O18 Cu2 N8 C48 -105.6(7) .
O15 Cu2 N8 C48 165.8(7) .
O16 Cu2 N8 C48 74.0(7) .
O7 Cu2 N8 C48 -103.2(18) 4
O17 Cu2 N8 C47 163.8(7) .
O18 Cu2 N8 C47 71.3(7) .
O15 Cu2 N8 C47 -17.4(7) .
O16 Cu2 N8 C47 -109.2(7) .
O7 Cu2 N8 C47 74(2) 4
C2 N3 C1 N4 1.9(15) .
Cu1 N3 C1 N4 172.9(7) 4_556
C4 N4 C1 N3 -1.4(15) .
Cu3 N4 C1 N3 -174.8(8) 4_656
C1 N3 C2 C3 -1.2(14) .
Cu1 N3 C2 C3 -172.6(7) 4_556
N3 C2 C3 C4 0.1(14) .
N3 C2 C3 C5 179.5(9) .
C1 N4 C4 C3 0.1(15) .
Cu3 N4 C4 C3 173.3(7) 4_656
C2 C3 C4 N4 0.5(15) .
C5 C3 C4 N4 -178.9(9) .
C2 C3 C5 C6 43.2(14) .
C4 C3 C5 C6 -137.4(10) .
C2 C3 C5 C10 -132.0(9) .
C4 C3 C5 C10 47.4(14) .
C10 C5 C6 C7 2.7(13) .
C3 C5 C6 C7 -172.6(8) .
C5 C6 C7 C8 -0.1(13) .
C6 C7 C8 C9 -2.8(12) .
C6 C7 C8 C11 173.6(8) .
C7 C8 C9 C10 3.0(12) .
C11 C8 C9 C10 -173.3(7) .
C8 C9 C10 C5 -0.4(12) .
C6 C5 C10 C9 -2.4(12) .
C3 C5 C10 C9 173.0(8) .
O8 N2 C11 N1 179.0(7) .
C15 N2 C11 N1 -10.2(9) .
O8 N2 C11 C8 -4.3(13) .
C15 N2 C11 C8 166.5(8) .
O7 N1 C11 N2 179.9(7) .
C12 N1 C11 N2 -7.1(9) .
O7 N1 C11 C8 3.2(14) .
C12 N1 C11 C8 176.1(8) .
C7 C8 C11 N2 163.7(8) .
C9 C8 C11 N2 -20.1(13) .
C7 C8 C11 N1 -20.2(13) .
C9 C8 C11 N1 156.0(8) .
O7 N1 C12 C13 -45.1(10) .
C11 N1 C12 C13 141.4(8) .
O7 N1 C12 C15 -166.6(7) .
C11 N1 C12 C15 20.0(9) .
O7 N1 C12 C14 75.7(9) .
C11 N1 C12 C14 -97.8(8) .
O8 N2 C15 C12 -166.1(6) .
C11 N2 C15 C12 22.5(9) .
O8 N2 C15 C16 -43.3(10) .
C11 N2 C15 C16 145.4(8) .
O8 N2 C15 C17 75.7(8) .
C11 N2 C15 C17 -95.6(8) .
C13 C12 C15 N2 -138.7(7) .
N1 C12 C15 N2 -22.9(7) .
C14 C12 C15 N2 87.8(8) .
C13 C12 C15 C16 101.5(9) .
N1 C12 C15 C16 -142.7(7) .
C14 C12 C15 C16 -32.0(10) .
C13 C12 C15 C17 -26.7(10) .
N1 C12 C15 C17 89.1(8) .
C14 C12 C15 C17 -160.2(7) .
Ho1 O5 C19 C20 -11.3(14) .
Ho1 O5 C19 C18 168.3(6) .
F10 C18 C19 O5 -167.3(10) .
F11 C18 C19 O5 71.4(11) .
F12 C18 C19 O5 -45.3(12) .
F10 C18 C19 C20 12.3(15) .
F11 C18 C19 C20 -109.0(10) .
F12 C18 C19 C20 134.3(10) .
O5 C19 C20 C21 -4.8(16) .
C18 C19 C20 C21 175.6(9) .
Ho1 O6 C21 C20 16.1(14) .
Ho1 O6 C21 C22 -162.9(6) .
C19 C20 C21 O6 2.5(16) .
C19 C20 C21 C22 -178.6(9) .
O6 C21 C22 F9A 96.5(15) .
C20 C21 C22 F9A -82.6(16) .
O6 C21 C22 F7B -44.7(18) .
C20 C21 C22 F7B 136.2(16) .
O6 C21 C22 F8B 170.6(12) .
C20 C21 C22 F8B -8.5(17) .
O6 C21 C22 F8A -136.0(12) .
C20 C21 C22 F8A 44.9(15) .
O6 C21 C22 F7A -29.8(16) .
C20 C21 C22 F7A 151.1(14) .
O6 C21 C22 F9B 62.3(14) .
C20 C21 C22 F9B -116.8(12) .
Ho1 O2 C24 C25 -3.0(12) .
Ho1 O2 C24 C23 176.3(5) .
F3 C23 C24 O2 170.3(8) .
F2 C23 C24 O2 47.4(10) .
F1 C23 C24 O2 -68.9(9) .
F3 C23 C24 C25 -10.2(12) .
F2 C23 C24 C25 -133.1(8) .
F1 C23 C24 C25 110.6(8) .
O2 C24 C25 C26 4.2(13) .
C23 C24 C25 C26 -175.2(7) .
Ho1 O1 C26 C25 -11.3(12) .
Ho1 O1 C26 C27 166.6(5) .
C24 C25 C26 O1 3.4(13) .
C24 C25 C26 C27 -174.5(7) .
O1 C26 C27 F6 25.9(10) .
C25 C26 C27 F6 -155.9(8) .
O1 C26 C27 F4 149.2(8) .
C25 C26 C27 F4 -32.6(10) .
O1 C26 C27 F5 -92.4(9) .
C25 C26 C27 F5 85.8(10) .
Ho1 O4 C29 C30 17.3(14) .
Ho1 O4 C29 C28 -160.1(7) .
F15 C28 C29 O4 -149.1(12) .
F13 C28 C29 O4 81.6(13) .
F14 C28 C29 O4 -34.8(12) .
F15 C28 C29 C30 33.2(17) .
F13 C28 C29 C30 -96.1(12) .
F14 C28 C29 C30 147.5(9) .
O4 C29 C30 C31 1.7(16) .
C28 C29 C30 C31 179.0(9) .
Ho1 O3 C31 C30 -17.4(14) .
Ho1 O3 C31 C32 164.8(6) .
C29 C30 C31 O3 -1.2(16) .
C29 C30 C31 C32 176.5(9) .
O3 C31 C32 F18 -39.8(12) .
C30 C31 C32 F18 142.2(10) .
O3 C31 C32 F16 79.4(11) .
C30 C31 C32 F16 -98.6(11) .
O3 C31 C32 F17 -159.1(8) .
C30 C31 C32 F17 22.9(13) .
O9 N5 C34 C35 73.4(9) .
C39 N5 C34 C35 -96.8(9) .
O9 N5 C34 C33 -47.5(11) .
C39 N5 C34 C33 142.3(8) .
O9 N5 C34 C38 -166.6(6) .
C39 N5 C34 C38 23.2(9) .
O10 N6 C38 C37 79.6(10) .
C39 N6 C38 C37 -94.5(9) .
O10 N6 C38 C36 -41.2(12) .
C39 N6 C38 C36 144.6(8) .
O10 N6 C38 C34 -161.2(8) .
C39 N6 C38 C34 24.7(9) .
N5 C34 C38 C37 87.3(8) .
C35 C34 C38 C37 -160.2(8) .
C33 C34 C38 C37 -29.6(11) .
N5 C34 C38 N6 -25.9(8) .
C35 C34 C38 N6 86.6(9) .
C33 C34 C38 N6 -142.8(8) .
N5 C34 C38 C36 -143.4(7) .
C35 C34 C38 C36 -30.9(11) .
C33 C34 C38 C36 99.6(9) .
O9 N5 C39 N6 -178.2(7) .
C34 N5 C39 N6 -8.5(10) .
O9 N5 C39 C40 1.4(14) .
C34 N5 C39 C40 171.0(9) .
O10 N6 C39 N5 174.7(8) .
C38 N6 C39 N5 -11.5(10) .
O10 N6 C39 C40 -4.9(14) .
C38 N6 C39 C40 168.9(8) .
N5 C39 C40 C45 154.3(9) .
N6 C39 C40 C45 -26.2(13) .
N5 C39 C40 C41 -26.1(14) .
N6 C39 C40 C41 153.4(8) .
C45 C40 C41 C42 3.0(13) .
C39 C40 C41 C42 -176.6(8) .
C40 C41 C42 C43 -1.3(13) .
C41 C42 C43 C44 -1.8(13) .
C41 C42 C43 C46 173.5(8) .
C42 C43 C44 C45 3.4(13) .
C46 C43 C44 C45 -172.0(8) .
C43 C44 C45 C40 -1.7(13) .
C41 C40 C45 C44 -1.5(13) .
C39 C40 C45 C44 178.1(8) .
C42 C43 C46 C49 43.0(14) .
C44 C43 C46 C49 -141.7(10) .
C42 C43 C46 C47 -135.9(9) .
C44 C43 C46 C47 39.5(12) .
C48 N8 C47 C46 -0.2(13) .
Cu2 N8 C47 C46 -177.2(6) .
C49 C46 C47 N8 -1.8(13) .
C43 C46 C47 N8 177.2(8) .
C47 N8 C48 N7 1.7(13) .
Cu2 N8 C48 N7 178.7(7) .
C49 N7 C48 N8 -0.8(14) .
Cu3 N7 C48 N8 172.5(7) .
C48 N7 C49 C46 -1.5(14) .
Cu3 N7 C49 C46 -173.7(7) .
C47 C46 C49 N7 2.7(14) .
C43 C46 C49 N7 -176.2(9) .
Cu1 O11 C51 C52 -0.2(14) .
Cu1 O11 C51 C50 177.2(7) .
F21A C50 C51 O11 -115.4(18) .
F19A C50 C51 O11 29.9(17) .
F19B C50 C51 O11 56.7(17) .
F20B C50 C51 O11 177.7(14) .
F21B C50 C51 O11 -70.9(14) .
F20A C50 C51 O11 139.0(11) .
F21A C50 C51 C52 62(2) .
F19A C50 C51 C52 -152.7(13) .
F19B C50 C51 C52 -125.8(15) .
F20B C50 C51 C52 -4.8(19) .
F21B C50 C51 C52 106.6(14) .
F20A C50 C51 C52 -43.5(14) .
O11 C51 C52 C53 3.0(16) .
C50 C51 C52 C53 -174.2(9) .
Cu1 O12 C53 C52 9.8(12) .
Cu1 O12 C53 C54 -170.2(5) .
C51 C52 C53 O12 -8.3(15) .
C51 C52 C53 C54 171.7(8) .
F24 F23B C54 F22 87(2) .
F24 F23B C54 F23A 144.4(14) .
F24 F23B C54 C53 -107.9(10) .
F23B F24 C54 F22 -137.0(14) .
F23B F24 C54 F23A -29.5(12) .
F23B F24 C54 C53 102.3(13) .
O12 C53 C54 F22 -93.0(11) .
C52 C53 C54 F22 87.0(11) .
O12 C53 C54 F23A 151.5(10) .
C52 C53 C54 F23A -28.4(13) .
O12 C53 C54 F23B 97.7(16) .
C52 C53 C54 F23B -82.3(16) .
O12 C53 C54 F24 19.9(11) .
C52 C53 C54 F24 -160.1(9) .
F29 F30A C55 F28 100(2) .
F29 F30A C55 F30B 147(2) .
F29 F30A C55 C56 -111.1(15) .
F30A F29 C55 F28 -134.4(19) .
F30A F29 C55 F30B -24.1(17) .
F30A F29 C55 C56 104.8(18) .
Cu1 O14 C56 C57 -4.2(14) .
Cu1 O14 C56 C55 178.1(6) .
F30A C55 C56 O14 -98(2) .
F29 C55 C56 O14 174.6(10) .
F28 C55 C56 O14 58.6(14) .
F30B C55 C56 O14 -53.5(16) .
F30A C55 C56 C57 84(2) .
F29 C55 C56 C57 -3.4(15) .
F28 C55 C56 C57 -119.3(13) .
F30B C55 C56 C57 128.6(14) .
O14 C56 C57 C58 -1.8(15) .
C55 C56 C57 C58 175.8(9) .
Cu1 O13 C58 C57 16.0(13) .
Cu1 O13 C58 C59 -163.4(6) .
C56 C57 C58 O13 -5.4(15) .
C56 C57 C58 C59 174.0(9) .
O13 C58 C59 F27 63.8(12) .
C57 C58 C59 F27 -115.6(11) .
O13 C58 C59 F25 -54.8(11) .
C57 C58 C59 F25 125.7(10) .
O13 C58 C59 F26 -174.6(8) .
C57 C58 C59 F26 5.9(14) .
Cu2 O15 C61 C62 -1.5(13) .
Cu2 O15 C61 C60 174.3(5) .
F32 C60 C61 O15 -60.8(11) .
F31 C60 C61 O15 57.3(11) .
F33 C60 C61 O15 176.1(7) .
F32 C60 C61 C62 115.4(10) .
F31 C60 C61 C62 -126.4(9) .
F33 C60 C61 C62 -7.7(12) .
O15 C61 C62 C63 -3.8(17) .
C60 C61 C62 C63 -179.5(9) .
Cu2 O16 C63 C62 8.4(16) .
Cu2 O16 C63 C64 -170.5(9) .
C61 C62 C63 O16 -0.2(18) .
C61 C62 C63 C64 178.7(11) .
O16 C63 C64 F35A 7(2) .
C62 C63 C64 F35A -172.4(19) .
O16 C63 C64 F35B -28(2) .
C62 C63 C64 F35B 152.7(16) .
O16 C63 C64 F34B -163(2) .
C62 C63 C64 F34B 18(3) .
O16 C63 C64 F36A 136.4(15) .
C62 C63 C64 F36A -43(2) .
O16 C63 C64 F34A -129.2(12) .
C62 C63 C64 F34A 51.8(16) .
O16 C63 C64 F36B 88.7(12) .
C62 C63 C64 F36B -90.3(14) .
Cu2 O18 C66 C67 -8.7(11) .
Cu2 O18 C66 C65 176.4(6) .
F39 C65 C66 O18 78.3(10) .
F37 C65 C66 O18 -161.5(8) .
F38 C65 C66 O18 -41.4(11) .
F39 C65 C66 C67 -97.0(10) .
F37 C65 C66 C67 23.2(12) .
F38 C65 C66 C67 143.3(9) .
O18 C66 C67 C68 -0.9(14) .
C65 C66 C67 C68 173.8(8) .
Cu2 O17 C68 C67 11.6(12) .
Cu2 O17 C68 C69 -169.4(6) .
C66 C67 C68 O17 -0.7(14) .
C66 C67 C68 C69 -179.6(8) .
O17 C68 C69 F40 55.5(12) .
C67 C68 C69 F40 -125.3(10) .
O17 C68 C69 F42 -61.8(11) .
C67 C68 C69 F42 117.3(10) .
O17 C68 C69 F41 177.2(8) .
C67 C68 C69 F41 -3.7(13) .
Cu3 O21 C71 C72 2(2) .
Cu3 O21 C71 C70 175.5(7) .
F53B C70 C71 O21 -1(2) .
F52A C70 C71 O21 -75.1(19) .
F54B C70 C71 O21 104(2) .
F54A C70 C71 O21 144.0(18) .
F52B C70 C71 O21 -130.5(19) .
F53A C70 C71 O21 38.1(17) .
F53B C70 C71 C72 174.0(17) .
F52A C70 C71 C72 99.7(18) .
F54B C70 C71 C72 -81(2) .
F54A C70 C71 C72 -41(2) .
F52B C70 C71 C72 44(2) .
F53A C70 C71 C72 -147.1(16) .
O21 C71 C72 C73 -6(3) .
C70 C71 C72 C73 -179.6(12) .
Cu3 O22 C73 C72 10.1(17) .
Cu3 O22 C73 C74 -166.0(9) .
C71 C72 C73 O22 -1(2) .
C71 C72 C73 C74 174.7(14) .
O22 C73 C74 F49 -49.9(15) .
C72 C73 C74 F49 133.7(13) .
O22 C73 C74 F51B -164.4(15) .
C72 C73 C74 F51B 19(2) .
O22 C73 C74 F50 69.8(16) .
C72 C73 C74 F50 -106.6(15) .
O22 C73 C74 F51A 154(3) .
C72 C73 C74 F51A -23(4) .
F46A F47A C75 F48B 129(2) .
F46A F47A C75 F46B 13.2(15) .
F46A F47A C75 F48A 119(2) .
F46A F47A C75 C76 -121.5(18) .
F46A F47A C75 F47B -99(3) .
F47A F46A C75 F48B -75(2) .
F47A F46A C75 F46B -154(3) .
F47A F46A C75 F48A -113.4(17) .
F47A F46A C75 C76 119(2) .
F47A F46A C75 F47B 22.7(10) .
Cu3 O20 C76 C77 8.4(15) .
Cu3 O20 C76 C75 -172.1(9) .
F47A C75 C76 O20 -48.5(19) .
F48B C75 C76 O20 40(2) .
F46A C75 C76 O20 -151.9(19) .
F46B C75 C76 O20 176.9(14) .
F48A C75 C76 O20 74.7(17) .
F47B C75 C76 O20 -57.3(13) .
F47A C75 C76 C77 131.0(15) .
F48B C75 C76 C77 -140.3(18) .
F46A C75 C76 C77 28(2) .
F46B C75 C76 C77 -4(2) .
F48A C75 C76 C77 -105.8(15) .
F47B C75 C76 C77 122.2(12) .
O20 C76 C77 C78 0.1(17) .
C75 C76 C77 C78 -179.4(11) .
Cu3 O19 C78 C77 -2.9(13) .
Cu3 O19 C78 C79 177.9(6) .
C76 C77 C78 O19 -3.2(16) .
C76 C77 C78 C79 175.9(9) .
O19 C78 C79 F45 65.2(11) .
C77 C78 C79 F45 -114.1(11) .
O19 C78 C79 F43 -55.2(12) .
C77 C78 C79 F43 125.5(10) .
O19 C78 C79 F44 -176.6(8) .
C77 C78 C79 F44 4.2(13) .
