#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:02:01 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/97/7229748.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_7229748
loop_
_publ_author_name
'Zhu, Mei'
'Jia, Lingjie'
'Li, Yang'
'Li, Yungai'
'Zhang, Li'
'Zhang, Wei'
'Lü, Yaohong'
_publ_section_title
;
 Nitronyl nitroxide bridged 3d--4f hetero-tri-spin chains: synthesis
 strategy, crystal structure and magnetic properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              420
_journal_paper_doi               10.1039/C7CE01962A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C119 H95 Cu F66 Ho3 N8 O34'
_chemical_formula_weight         3993.37
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-21 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                107.398(5)
_cell_angle_beta                 90.257(5)
_cell_angle_gamma                114.428(5)
_cell_formula_units_Z            2
_cell_length_a                   19.935(7)
_cell_length_b                   19.977(7)
_cell_length_c                   21.785(7)
_cell_measurement_reflns_used    26413
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.1
_cell_volume                     7455(4)
_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 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63777
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3922
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.602
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2096
_refine_ls_number_reflns         26193
_refine_ls_number_restraints     1320
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                18591
_reflns_number_total             26193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01962a2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7229746--7229753.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7229748
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ho2 Ho 0.399870(14) 0.235043(15) 0.291402(12) 0.01615(7) Uani 1 1 d .
Ho3 Ho -0.101205(14) 0.712048(15) 0.263744(12) 0.01711(7) Uani 1 1 d .
Ho1 Ho 0.668578(14) 0.001763(15) 0.296724(12) 0.01647(7) Uani 1 1 d .
Cu1 Cu 0.14654(4) 0.45101(4) 0.21096(3) 0.02146(17) Uani 1 1 d .
O22 O 0.1652(2) 0.5434(2) 0.28471(18) 0.0239(7) Uani 1 1 d U
O12 O 0.3326(2) 0.1411(2) 0.19397(19) 0.0223(7) Uani 1 1 d U
O30 O -0.2188(2) 0.6103(2) 0.23117(19) 0.0266(7) Uani 1 1 d U
F14 F 0.8602(2) 0.2760(2) 0.3880(2) 0.0487(11) Uani 1 1 d U
N3 N 0.3245(3) 0.3649(3) 0.3189(2) 0.0189(6) Uani 1 1 d U
C54 C 0.2067(3) 0.2230(3) 0.2187(3) 0.0205(7) Uani 1 1 d U
H54 H 0.2103 0.2180 0.2595 0.025 Uiso 1 1 calc R
O14 O 0.2886(2) 0.1569(2) 0.31869(18) 0.0213(7) Uani 1 1 d U
F24 F 0.6227(2) 0.4685(2) 0.41830(17) 0.0436(10) Uani 1 1 d U
F8 F 0.5320(3) -0.1959(3) 0.0897(2) 0.0887(18) Uani 1 1 d U
F65 F -0.2109(2) 0.8137(2) 0.12707(16) 0.0371(9) Uani 1 1 d U
O17 O 0.2706(2) 0.4634(2) 0.24000(17) 0.0195(6) Uani 1 1 d U
F23 F 0.5939(2) 0.50876(18) 0.34596(17) 0.0361(9) Uani 1 1 d U
F4 F 0.6507(2) -0.0874(2) 0.52370(17) 0.0421(10) Uani 1 1 d U
N7 N -0.1404(3) 0.8721(3) 0.3170(2) 0.0218(6) Uani 1 1 d U
O18 O 0.1238(2) 0.0965(2) 0.05491(18) 0.0268(6) Uani 1 1 d U
F17 F 0.5146(2) 0.0913(2) 0.44798(17) 0.0471(11) Uani 1 1 d U
O4 O 0.6970(2) -0.0262(2) 0.38808(19) 0.0259(7) Uani 1 1 d U
F29 F 0.1537(2) 0.1005(2) 0.41765(18) 0.0477(10) Uani 1 1 d U
O6 O 0.7606(2) 0.1209(2) 0.36003(18) 0.0229(7) Uani 1 1 d U
O9 O 0.7734(2) 0.3829(2) 0.41067(18) 0.0249(6) Uani 1 1 d U
O23 O 0.0236(2) 0.4453(2) 0.17911(18) 0.0229(7) Uani 1 1 d U
F7 F 0.6331(3) -0.1923(3) 0.0595(2) 0.095(2) Uani 1 1 d U
O31 O -0.1618(2) 0.7424(2) 0.19059(18) 0.0235(7) Uani 1 1 d U
F46 F 0.2454(2) 0.6677(2) 0.39952(17) 0.0450(10) Uani 1 1 d U
O8 O 0.4223(2) 0.1385(2) 0.31729(18) 0.0216(7) Uani 1 1 d U
O25 O 0.2033(2) 0.7660(2) 0.1156(2) 0.0298(7) Uani 1 1 d U
C113 C -0.2057(3) 0.8681(3) 0.2962(3) 0.0212(6) Uani 1 1 d U
F53 F 0.1189(2) 0.8952(2) 0.19655(18) 0.0455(10) Uani 1 1 d U
F13 F 0.8959(2) 0.2232(2) 0.4429(2) 0.0534(12) Uani 1 1 d U
F31 F 0.3287(2) 0.0248(2) 0.07143(18) 0.0431(10) Uani 1 1 d U
C25 C 0.5190(3) 0.1029(3) 0.2911(3) 0.0207(6) Uani 1 1 d U
C66 C 0.0574(3) 0.2954(3) 0.1299(3) 0.0220(7) Uani 1 1 d U
O33 O -0.2406(2) 0.9580(2) 0.27293(18) 0.0226(6) Uani 1 1 d U
O7 O 0.5802(2) 0.0245(2) 0.24482(18) 0.0219(7) Uani 1 1 d U
O10 O 0.4901(2) 0.2173(2) 0.22750(18) 0.0211(7) Uani 1 1 d U
N4 N 0.2968(2) 0.4402(3) 0.2795(2) 0.0186(6) Uani 1 1 d U
F64 F -0.2910(2) 0.7042(2) 0.06230(19) 0.0500(11) Uani 1 1 d U
C53 C 0.2418(3) 0.2972(3) 0.2116(3) 0.0194(6) Uani 1 1 d U
N2 N 0.4466(3) 0.0868(3) 0.2905(2) 0.0214(6) Uani 1 1 d U
F35 F 0.3848(2) 0.3300(2) 0.07070(19) 0.0531(11) Uani 1 1 d U
F3 F 0.4621(2) -0.2663(2) 0.3491(2) 0.0559(12) Uani 1 1 d U
F48 F 0.2469(2) 0.74672(19) 0.34926(18) 0.0415(10) Uani 1 1 d U
F16 F 0.5996(2) 0.1850(2) 0.52078(18) 0.0529(12) Uani 1 1 d U
F62 F -0.3669(2) 0.4723(2) 0.10861(19) 0.0479(10) Uani 1 1 d U
F26 F 0.3755(2) 0.2630(2) 0.55891(16) 0.0477(11) Uani 1 1 d U
C23 C 0.5806(3) 0.2320(3) 0.3788(3) 0.0217(7) Uani 1 1 d U
H23 H 0.5363 0.2217 0.3963 0.026 Uiso 1 1 calc R
C7 C 0.6407(4) -0.0772(3) 0.1334(3) 0.0268(7) Uani 1 1 d U
C111 C -0.2939(3) 0.7408(3) 0.3059(3) 0.0219(7) Uani 1 1 d U
H111 H -0.2606 0.7471 0.3395 0.026 Uiso 1 1 calc R
O1 O 0.7326(2) 0.0718(2) 0.22955(19) 0.0259(7) Uani 1 1 d U
F42 F 0.0138(2) 0.3012(2) 0.33822(19) 0.0535(12) Uani 1 1 d U
C16 C 0.8920(4) 0.5074(5) 0.5535(4) 0.065(2) Uani 1 1 d U
H16A H 0.8726 0.4788 0.5812 0.078 Uiso 1 1 calc R
H16B H 0.9401 0.5475 0.5646 0.078 Uiso 1 1 calc R
O27 O -0.0105(2) 0.7892(2) 0.21586(18) 0.0241(7) Uani 1 1 d U
F30 F 0.1698(2) 0.0301(2) 0.3300(2) 0.0500(11) Uani 1 1 d U
F38 F -0.0190(3) 0.1673(2) 0.05734(18) 0.0613(13) Uani 1 1 d U
O21 O 0.2003(2) 0.5114(2) 0.15687(18) 0.0218(7) Uani 1 1 d U
C43 C 0.3255(3) 0.1407(3) 0.1366(3) 0.0230(7) Uani 1 1 d U
N8 N -0.1923(3) 0.9394(3) 0.2943(2) 0.0218(6) Uani 1 1 d U
C34 C 0.5956(3) 0.3409(3) 0.2605(3) 0.0221(7) Uani 1 1 d U
H34 H 0.6426 0.3687 0.2512 0.027 Uiso 1 1 calc R
F36 F 0.4178(3) 0.4090(2) 0.1647(2) 0.0751(16) Uani 1 1 d U
F49 F -0.0568(3) 0.5724(2) 0.00651(19) 0.0658(14) Uani 1 1 d U
N5 N -0.0125(3) 0.4794(3) 0.2129(2) 0.0221(6) Uani 1 1 d U
C57 C 0.3497(3) 0.4401(3) 0.3755(3) 0.0194(7) Uani 1 1 d U
F27 F 0.4285(3) 0.3668(2) 0.53461(18) 0.0637(13) Uani 1 1 d U
F20 F 0.5488(3) 0.2286(3) 0.10716(18) 0.0605(13) Uani 1 1 d U
F61 F -0.2917(2) 0.4536(2) 0.1644(2) 0.0567(12) Uani 1 1 d U
F57 F 0.1164(2) 0.8793(3) 0.49190(18) 0.0635(13) Uani 1 1 d U
C118 C -0.0980(3) 1.0759(3) 0.3463(3) 0.0294(15) Uani 1 1 d U
H11A H -0.1169 1.0975 0.3205 0.044 Uiso 1 1 calc R
H11B H -0.0457 1.1079 0.3605 0.044 Uiso 1 1 calc R
H11C H -0.1234 1.0742 0.3836 0.044 Uiso 1 1 calc R
C79 C 0.0924(3) 0.6890(3) 0.2310(3) 0.0230(7) Uani 1 1 d U
H79 H 0.0836 0.7083 0.2731 0.028 Uiso 1 1 calc R
F9 F 0.5801(3) -0.1376(2) 0.02373(19) 0.0633(13) Uani 1 1 d U
C22 C 0.5830(3) 0.1761(3) 0.3212(3) 0.0211(6) Uani 1 1 d U
C109 C -0.3284(3) 0.7898(3) 0.2286(3) 0.0210(7) Uani 1 1 d U
H109 H -0.3181 0.8292 0.2106 0.025 Uiso 1 1 calc R
C33 C 0.5516(3) 0.2628(3) 0.2207(3) 0.0216(6) Uani 1 1 d U
F63 F -0.3686(2) 0.4950(2) 0.2110(2) 0.0519(11) Uani 1 1 d U
C41 C 0.1827(3) 0.1024(3) 0.3626(3) 0.0249(8) Uani 1 1 d U
C107 C -0.4096(3) 0.6657(3) 0.2346(3) 0.0259(6) Uani 1 1 d U
C77 C 0.1542(3) 0.7117(3) 0.1392(3) 0.0254(6) Uani 1 1 d U
C14 C 0.7658(3) 0.1726(3) 0.4121(3) 0.0236(7) Uani 1 1 d U
C18 C 0.7760(3) 0.4304(3) 0.4760(3) 0.0276(8) Uani 1 1 d U
H18A H 0.7611 0.3985 0.5039 0.033 Uiso 1 1 calc R
H18B H 0.7419 0.4537 0.4762 0.033 Uiso 1 1 calc R
C64 C 0.0724(3) 0.3141(3) 0.2463(3) 0.0219(7) Uani 1 1 d U
C69 C 0.2062(3) 0.6119(3) 0.2857(3) 0.0245(7) Uani 1 1 d U
C45 C 0.3926(3) 0.2801(3) 0.1569(3) 0.0227(7) Uani 1 1 d U
F32 F 0.25781(19) 0.06094(19) 0.02904(16) 0.0323(8) Uani 1 1 d U
C71 C 0.2401(3) 0.5839(3) 0.1773(3) 0.0237(7) Uani 1 1 d U
C80 C 0.0549(3) 0.6086(3) 0.1960(3) 0.0210(6) Uani 1 1 d U
C2 C 0.6587(3) -0.0662(3) 0.4200(3) 0.0267(7) Uani 1 1 d U
C82 C 0.0008(3) 0.5551(3) 0.2239(3) 0.0209(6) Uani 1 1 d U
F25 F 0.4792(2) 0.2895(3) 0.52367(19) 0.0645(13) Uani 1 1 d U
C94 C -0.1002(4) 0.5670(4) 0.0534(3) 0.0297(9) Uani 1 1 d U
O13 O 0.4082(2) 0.3018(2) 0.21793(18) 0.0221(7) Uani 1 1 d U
F22 F 0.6896(2) 0.4855(2) 0.3431(2) 0.0543(12) Uani 1 1 d U
C76 C 0.1174(3) 0.6316(3) 0.1051(3) 0.0244(7) Uani 1 1 d U
H76 H 0.1263 0.6122 0.0631 0.029 Uiso 1 1 calc R
C52 C 0.2328(3) 0.3040(3) 0.1510(3) 0.0203(7) Uani 1 1 d U
H52 H 0.2533 0.3532 0.1466 0.024 Uiso 1 1 calc R
O24 O -0.0489(2) 0.6365(2) 0.28727(18) 0.0209(6) Uani 1 1 d U
C19 C 0.7090(3) 0.3179(3) 0.3837(3) 0.0226(6) Uani 1 1 d U
C65 C 0.0411(3) 0.2669(3) 0.1824(3) 0.0221(7) Uani 1 1 d U
H65 H 0.0083 0.2148 0.1742 0.027 Uiso 1 1 calc R
C92 C 0.0188(4) 0.8058(4) 0.4018(3) 0.0281(7) Uani 1 1 d U
C114 C -0.0790(3) 0.9535(3) 0.3407(3) 0.0226(7) Uani 1 1 d U
C72 C 0.2864(3) 0.6137(3) 0.1279(3) 0.0262(9) Uani 1 1 d U
C56 C 0.2862(3) 0.3647(3) 0.2676(3) 0.0187(6) Uani 1 1 d U
C112 C -0.3592(3) 0.6750(3) 0.2846(3) 0.0240(7) Uani 1 1 d U
H112 H -0.3701 0.6362 0.3033 0.029 Uiso 1 1 calc R
F51 F -0.1658(3) 0.5549(3) 0.0269(2) 0.0837(17) Uani 1 1 d U
C20 C 0.7117(3) 0.2651(3) 0.3263(3) 0.0216(7) Uani 1 1 d U
H20 H 0.7555 0.2770 0.3080 0.026 Uiso 1 1 calc R
C51 C 0.1939(3) 0.2394(3) 0.0967(3) 0.0218(7) Uani 1 1 d U
H51 H 0.1893 0.2444 0.0560 0.026 Uiso 1 1 calc R
C119 C -0.1109(3) 0.9936(3) 0.3058(3) 0.0225(7) Uani 1 1 d U
F50 F -0.1071(3) 0.5043(2) 0.06579(19) 0.0568(12) Uani 1 1 d U
C12 C 0.6389(3) 0.1131(3) 0.4316(3) 0.0244(7) Uani 1 1 d U
C68 C 0.2106(3) 0.6736(3) 0.3499(3) 0.0259(8) Uani 1 1 d U
F5 F 0.7532(2) -0.0668(2) 0.48396(18) 0.0456(10) Uani 1 1 d U
O2 O 0.6316(2) -0.0845(2) 0.18800(18) 0.0228(7) Uani 1 1 d U
C44 C 0.3525(3) 0.2048(3) 0.1141(3) 0.0231(7) Uani 1 1 d U
H44 H 0.3433 0.1967 0.0700 0.028 Uiso 1 1 calc R
C88 C -0.0843(3) 0.5065(3) 0.2929(3) 0.0222(7) Uani 1 1 d U
C31 C 0.3963(3) 0.0022(3) 0.2635(3) 0.0216(7) Uani 1 1 d U
C93 C 0.0999(4) 0.8585(4) 0.4275(3) 0.0292(9) Uani 1 1 d U
F55 F 0.1424(2) 0.8269(3) 0.4018(2) 0.0853(18) Uani 1 1 d U
C42 C 0.2825(3) 0.0593(3) 0.0861(3) 0.0234(8) Uani 1 1 d U
C86 C -0.0374(4) 0.5304(4) 0.3576(3) 0.0343(16) Uani 1 1 d U
H86A H 0.0119 0.5364 0.3505 0.051 Uiso 1 1 calc R
H86B H -0.0596 0.4910 0.3775 0.051 Uiso 1 1 calc R
H86C H -0.0350 0.5789 0.3856 0.051 Uiso 1 1 calc R
C3 C 0.5863(3) -0.1265(3) 0.4000(3) 0.0256(7) Uani 1 1 d U
H3 H 0.5638 -0.1539 0.4277 0.031 Uiso 1 1 calc R
C99 C -0.3234(3) 0.5003(4) 0.1661(3) 0.0281(9) Uani 1 1 d U
C49 C 0.1240(3) 0.0980(3) -0.0113(3) 0.0286(8) Uani 1 1 d U
H49A H 0.1745 0.1254 -0.0191 0.034 Uiso 1 1 calc R
H49B H 0.0948 0.1240 -0.0193 0.034 Uiso 1 1 calc R
C21 C 0.6509(3) 0.1961(3) 0.2963(3) 0.0209(7) Uani 1 1 d U
H21 H 0.6546 0.1615 0.2584 0.025 Uiso 1 1 calc R
C4 C 0.5479(3) -0.1456(3) 0.3398(3) 0.0235(7) Uani 1 1 d U
C105 C -0.4961(3) 0.5627(4) 0.0985(3) 0.0332(9) Uani 1 1 d U
H105 H -0.4767 0.5263 0.0904 0.040 Uiso 1 1 calc R
C61 C 0.4259(3) 0.5325(3) 0.3148(3) 0.0287(15) Uani 1 1 d U
H61A H 0.4412 0.4928 0.2933 0.043 Uiso 1 1 calc R
H61B H 0.4631 0.5708 0.3510 0.043 Uiso 1 1 calc R
H61C H 0.4198 0.5570 0.2848 0.043 Uiso 1 1 calc R
C101 C -0.2683(3) 0.6247(3) 0.1383(3) 0.0249(7) Uani 1 1 d U
H101 H -0.3065 0.5992 0.1031 0.030 Uiso 1 1 calc R
F10 F 0.8542(3) 0.1509(3) 0.1787(2) 0.0750(14) Uani 1 1 d U
C96 C -0.0185(3) 0.7094(3) 0.1083(3) 0.0244(7) Uani 1 1 d U
H96 H -0.0009 0.7094 0.0688 0.029 Uiso 1 1 calc R
C46 C 0.4221(3) 0.3461(3) 0.1277(3) 0.0253(9) Uani 1 1 d U
C83 C -0.0693(4) 0.3787(4) 0.2649(3) 0.0397(18) Uani 1 1 d U
H83A H -0.0687 0.3367 0.2294 0.060 Uiso 1 1 calc R
H83B H -0.1093 0.3583 0.2884 0.060 Uiso 1 1 calc R
H83C H -0.0228 0.4045 0.2936 0.060 Uiso 1 1 calc R
C58 C 0.4230(3) 0.4587(3) 0.4126(3) 0.0275(15) Uani 1 1 d U
H58A H 0.4162 0.4190 0.4315 0.041 Uiso 1 1 calc R
H58B H 0.4402 0.5082 0.4465 0.041 Uiso 1 1 calc R
H58C H 0.4592 0.4605 0.3835 0.041 Uiso 1 1 calc R
C50 C 0.1616(3) 0.1660(3) 0.1047(3) 0.0235(6) Uani 1 1 d U
C24 C 0.6420(3) 0.3003(3) 0.4090(3) 0.0221(7) Uani 1 1 d U
H24 H 0.6390 0.3355 0.4468 0.027 Uiso 1 1 calc R
F44 F 0.3194(3) 0.6906(2) 0.1457(2) 0.0791(17) Uani 1 1 d U
C6 C 0.5959(4) -0.1511(4) 0.0757(3) 0.0304(9) Uani 1 1 d U
C37 C 0.4147(3) 0.2921(4) 0.5156(3) 0.0262(9) Uani 1 1 d U
O19 O 0.1131(2) 0.3871(2) 0.26704(17) 0.0210(7) Uani 1 1 d U
C15 C 0.8431(3) 0.2430(3) 0.4346(3) 0.0243(8) Uani 1 1 d U
C91 C -0.0315(4) 0.7762(3) 0.4427(3) 0.0295(7) Uani 1 1 d U
H91 H -0.0144 0.7909 0.4867 0.035 Uiso 1 1 calc R
C27 C 0.4429(3) -0.0131(3) 0.1522(3) 0.0283(14) Uani 1 1 d U
H27A H 0.3968 -0.0522 0.1256 0.042 Uiso 1 1 calc R
H27B H 0.4838 -0.0177 0.1314 0.042 Uiso 1 1 calc R
H27C H 0.4456 0.0376 0.1580 0.042 Uiso 1 1 calc R
C67 C 0.0145(3) 0.2432(3) 0.0630(3) 0.0234(8) Uani 1 1 d U
C103 C -0.2244(3) 0.7392(4) 0.0987(3) 0.0259(8) Uani 1 1 d U
C39 C 0.3011(3) 0.2010(3) 0.4341(3) 0.0221(7) Uani 1 1 d U
H39 H 0.2753 0.1969 0.4693 0.026 Uiso 1 1 calc R
C11 C 0.5815(3) 0.1137(4) 0.4785(3) 0.0256(9) Uani 1 1 d U
C35 C 0.5691(3) 0.3761(3) 0.3131(3) 0.0231(7) Uani 1 1 d U
C84 C -0.1441(4) 0.3958(4) 0.1824(3) 0.0401(18) Uani 1 1 d U
H84A H -0.1515 0.4337 0.1682 0.060 Uiso 1 1 calc R
H84B H -0.1888 0.3654 0.1964 0.060 Uiso 1 1 calc R
H84C H -0.1323 0.3622 0.1471 0.060 Uiso 1 1 calc R
F34 F 0.4910(2) 0.3632(3) 0.1187(3) 0.0830(16) Uani 1 1 d U
F59 F -0.2161(3) 0.7113(3) 0.4647(2) 0.0897(18) Uani 1 1 d U
C90 C -0.1058(4) 0.7257(4) 0.4194(3) 0.0288(7) Uani 1 1 d U
F58 F -0.1259(3) 0.7350(3) 0.5298(2) 0.102(2) Uani 1 1 d U
C59 C 0.2881(3) 0.4230(3) 0.4186(3) 0.0273(14) Uani 1 1 d U
H59A H 0.2417 0.4115 0.3949 0.041 Uiso 1 1 calc R
H59B H 0.3009 0.4677 0.4569 0.041 Uiso 1 1 calc R
H59C H 0.2831 0.3791 0.4311 0.041 Uiso 1 1 calc R
C47 C 0.0337(5) -0.0160(4) -0.0967(4) 0.055(2) Uani 1 1 d U
H47A H 0.0095 0.0131 -0.1028 0.066 Uiso 1 1 calc R
H47B H 0.0159 -0.0682 -0.1219 0.066 Uiso 1 1 calc R
C10 C 0.7861(4) 0.1284(4) 0.1513(3) 0.0305(9) Uani 1 1 d U
C75 C 0.2058(4) 0.7429(4) 0.0464(3) 0.0332(8) Uani 1 1 d U
H75A H 0.1560 0.7196 0.0226 0.040 Uiso 1 1 calc R
H75B H 0.2258 0.7047 0.0344 0.040 Uiso 1 1 calc R
C48 C 0.0906(4) 0.0154(4) -0.0544(3) 0.0306(9) Uani 1 1 d U
H48 H 0.1134 -0.0155 -0.0497 0.037 Uiso 1 1 calc R
C89 C -0.1563(4) 0.6999(4) 0.4687(3) 0.0325(9) Uani 1 1 d U
C102 C -0.2168(3) 0.7011(3) 0.1471(3) 0.0241(7) Uani 1 1 d U
C116 C -0.0071(4) 0.9533(4) 0.3208(4) 0.0460(19) Uani 1 1 d U
H11D H 0.0116 0.9322 0.3472 0.069 Uiso 1 1 calc R
H11E H 0.0286 1.0056 0.3264 0.069 Uiso 1 1 calc R
H11F H -0.0155 0.9219 0.2759 0.069 Uiso 1 1 calc R
C13 C 0.7109(3) 0.1720(3) 0.4513(3) 0.0248(7) Uani 1 1 d U
H13 H 0.7226 0.2114 0.4910 0.030 Uiso 1 1 calc R
C74 C 0.2538(4) 0.8129(4) 0.0303(3) 0.0362(10) Uani 1 1 d U
H74 H 0.2431 0.8558 0.0432 0.043 Uiso 1 1 calc R
C115 C -0.0757(4) 0.9808(4) 0.4148(3) 0.0435(18) Uani 1 1 d U
H11G H -0.1195 0.9880 0.4256 0.065 Uiso 1 1 calc R
H11H H -0.0322 1.0291 0.4339 0.065 Uiso 1 1 calc R
H11I H -0.0735 0.9422 0.4314 0.065 Uiso 1 1 calc R
C70 C 0.2449(3) 0.6358(3) 0.2384(3) 0.0241(7) Uani 1 1 d U
H70 H 0.2755 0.6885 0.2473 0.029 Uiso 1 1 calc R
F2 F 0.4174(2) -0.1904(2) 0.33483(18) 0.0417(10) Uani 1 1 d U
F11 F 0.7873(3) 0.1137(2) 0.0882(2) 0.0685(14) Uani 1 1 d U
F19 F 0.5733(2) 0.1585(2) 0.15241(18) 0.0419(10) Uani 1 1 d U
F37 F 0.0567(2) 0.2494(2) 0.01675(16) 0.0365(9) Uani 1 1 d U
F47 F 0.1431(2) 0.6633(2) 0.36339(17) 0.0361(9) Uani 1 1 d U
O20 O 0.1037(2) 0.3620(2) 0.13202(17) 0.0210(7) Uani 1 1 d U
F33 F 0.2249(2) 0.01438(19) 0.10695(17) 0.0406(10) Uani 1 1 d U
O15 O 0.4197(2) 0.2677(2) 0.40517(18) 0.0212(7) Uani 1 1 d U
O11 O 0.5081(2) 0.3484(2) 0.33207(18) 0.0229(7) Uani 1 1 d U
O3 O 0.5680(2) -0.1109(2) 0.29850(18) 0.0225(7) Uani 1 1 d U
N1 N 0.5209(3) 0.0352(3) 0.2552(2) 0.0223(6) Uani 1 1 d U
F1 F 0.45539(19) -0.25203(19) 0.25616(17) 0.0384(9) Uani 1 1 d U
O28 O 0.0038(2) 0.7918(2) 0.34202(18) 0.0262(7) Uani 1 1 d U
F21 F 0.6561(2) 0.2719(2) 0.16237(19) 0.0499(11) Uani 1 1 d U
O32 O -0.1306(2) 0.8146(2) 0.32473(18) 0.0235(7) Uani 1 1 d U
F28 F 0.1414(2) 0.1220(2) 0.3296(2) 0.0546(12) Uani 1 1 d U
N6 N -0.0452(3) 0.5702(3) 0.2639(2) 0.0207(6) Uani 1 1 d U
F6 F 0.7225(2) 0.0276(2) 0.52079(18) 0.0489(11) Uani 1 1 d U
C104 C -0.4968(5) 0.5944(4) 0.0538(4) 0.061(2) Uani 1 1 d U
H10A H -0.5158 0.6310 0.0605 0.073 Uiso 1 1 calc R
H10B H -0.4783 0.5802 0.0153 0.073 Uiso 1 1 calc R
O16 O 0.3302(2) 0.3044(2) 0.32567(17) 0.0183(6) Uani 1 1 d U
F45 F 0.2469(2) 0.5896(2) 0.07042(16) 0.0347(9) Uani 1 1 d U
C29 C 0.3836(3) -0.0287(4) 0.3211(3) 0.0356(16) Uani 1 1 d U
H29A H 0.4297 -0.0247 0.3392 0.053 Uiso 1 1 calc R
H29B H 0.3474 -0.0823 0.3064 0.053 Uiso 1 1 calc R
H29C H 0.3657 0.0015 0.3538 0.053 Uiso 1 1 calc R
F41 F 0.0222(2) 0.1995(2) 0.27732(18) 0.0540(12) Uani 1 1 d U
O29 O -0.1386(2) 0.6971(2) 0.36311(19) 0.0263(7) Uani 1 1 d U
F18 F 0.5755(2) 0.0678(2) 0.51263(19) 0.0538(12) Uani 1 1 d U
F39 F -0.0386(2) 0.2625(2) 0.04946(17) 0.0492(11) Uani 1 1 d U
C38 C 0.3766(3) 0.2504(3) 0.4452(3) 0.0226(6) Uani 1 1 d U
O34 O -0.4727(2) 0.5967(2) 0.2165(2) 0.0301(7) Uani 1 1 d U
O5 O 0.6137(2) 0.0557(2) 0.37991(18) 0.0235(7) Uani 1 1 d U
O26 O -0.0991(2) 0.6283(2) 0.16268(19) 0.0260(7) Uani 1 1 d U
F66 F -0.1749(2) 0.7395(3) 0.05786(18) 0.0530(12) Uani 1 1 d U
F40 F 0.1181(2) 0.2962(2) 0.33704(19) 0.0480(10) Uani 1 1 d U
F52 F 0.0900(2) 0.8421(2) 0.09379(18) 0.0523(11) Uani 1 1 d U
C63 C 0.0560(3) 0.2767(3) 0.2998(3) 0.0237(8) Uani 1 1 d U
C40 C 0.2632(3) 0.1577(3) 0.3714(3) 0.0224(7) Uani 1 1 d U
F15 F 0.8460(2) 0.2979(2) 0.4870(2) 0.0642(14) Uani 1 1 d U
C55 C 0.1673(3) 0.1583(3) 0.1660(3) 0.0220(7) Uani 1 1 d U
H55 H 0.1445 0.1095 0.1709 0.026 Uiso 1 1 calc R
C60 C 0.3520(3) 0.4959(3) 0.3391(3) 0.0186(7) Uani 1 1 d U
C62 C 0.3266(3) 0.5575(3) 0.3741(3) 0.0277(15) Uani 1 1 d U
H62A H 0.3289 0.5890 0.3478 0.042 Uiso 1 1 calc R
H62B H 0.3585 0.5897 0.4149 0.042 Uiso 1 1 calc R
H62C H 0.2763 0.5325 0.3819 0.042 Uiso 1 1 calc R
C28 C 0.4365(3) -0.1067(3) 0.2090(3) 0.0322(16) Uani 1 1 d U
H28A H 0.4453 -0.1108 0.2508 0.048 Uiso 1 1 calc R
H28B H 0.4712 -0.1179 0.1822 0.048 Uiso 1 1 calc R
H28C H 0.3866 -0.1433 0.1886 0.048 Uiso 1 1 calc R
F60 F -0.1815(3) 0.6245(3) 0.4579(2) 0.0705(15) Uani 1 1 d U
C81 C 0.0684(3) 0.5811(3) 0.1328(3) 0.0234(7) Uani 1 1 d U
H81 H 0.0441 0.5282 0.1092 0.028 Uiso 1 1 calc R
F56 F 0.1198(3) 0.9245(3) 0.4169(2) 0.0787(16) Uani 1 1 d U
C1 C 0.6966(4) -0.0475(4) 0.4874(3) 0.0284(9) Uani 1 1 d U
C97 C 0.0079(3) 0.7792(3) 0.1600(3) 0.0241(7) Uani 1 1 d U
C78 C 0.1417(3) 0.7388(3) 0.2031(3) 0.0235(7) Uani 1 1 d U
H78 H 0.1672 0.7914 0.2271 0.028 Uiso 1 1 calc R
F54 F 0.0283(2) 0.8983(2) 0.1474(2) 0.0660(14) Uani 1 1 d U
C110 C -0.2764(3) 0.7994(3) 0.2774(3) 0.0206(6) Uani 1 1 d U
C95 C -0.0698(3) 0.6403(3) 0.1139(3) 0.0259(7) Uani 1 1 d U
C108 C -0.3942(3) 0.7241(3) 0.2067(3) 0.0225(7) Uani 1 1 d U
H108 H -0.4280 0.7183 0.1737 0.027 Uiso 1 1 calc R
C100 C -0.2644(3) 0.5854(3) 0.1805(3) 0.0261(7) Uani 1 1 d U
F12 F 0.7702(3) 0.1879(2) 0.1733(2) 0.0638(13) Uani 1 1 d U
C87 C -0.1633(3) 0.4976(4) 0.3004(3) 0.0326(16) Uani 1 1 d U
H87A H -0.1905 0.4521 0.3123 0.049 Uiso 1 1 calc R
H87B H -0.1877 0.4923 0.2599 0.049 Uiso 1 1 calc R
H87C H -0.1614 0.5428 0.3336 0.049 Uiso 1 1 calc R
C32 C 0.5836(3) 0.2304(3) 0.1601(3) 0.0233(8) Uani 1 1 d U
C30 C 0.3222(3) -0.0135(4) 0.2295(3) 0.0341(16) Uani 1 1 d U
H30A H 0.2938 0.0025 0.2612 0.051 Uiso 1 1 calc R
H30B H 0.2952 -0.0681 0.2060 0.051 Uiso 1 1 calc R
H30C H 0.3308 0.0153 0.1997 0.051 Uiso 1 1 calc R
C85 C -0.0806(3) 0.4370(3) 0.2384(3) 0.0230(7) Uani 1 1 d U
C8 C 0.6874(3) -0.0098(3) 0.1192(3) 0.0287(7) Uani 1 1 d U
H8 H 0.6889 -0.0113 0.0761 0.034 Uiso 1 1 calc R
C106 C -0.5245(3) 0.5820(4) 0.1616(3) 0.0315(8) Uani 1 1 d U
H10C H -0.5332 0.6277 0.1675 0.038 Uiso 1 1 calc R
H10D H -0.5718 0.5390 0.1603 0.038 Uiso 1 1 calc R
C36 C 0.6196(3) 0.4603(3) 0.3551(3) 0.0252(9) Uani 1 1 d U
C26 C 0.4467(3) -0.0237(3) 0.2175(3) 0.0223(7) Uani 1 1 d U
C98 C 0.0615(3) 0.8533(4) 0.1489(3) 0.0256(9) Uani 1 1 d U
C9 C 0.7313(4) 0.0586(4) 0.1690(3) 0.0279(7) Uani 1 1 d U
F43 F 0.3375(3) 0.5888(3) 0.1187(3) 0.0909(19) Uani 1 1 d U
C5 C 0.4702(3) -0.2144(3) 0.3192(3) 0.0243(8) Uani 1 1 d U
C17 C 0.8524(4) 0.4917(4) 0.5001(3) 0.0302(9) Uani 1 1 d U
H17 H 0.8742 0.5219 0.4741 0.036 Uiso 1 1 calc R
C73 C 0.3100(5) 0.8179(5) -0.0008(4) 0.070(3) Uani 1 1 d U
H73A H 0.3219 0.7759 -0.0144 0.084 Uiso 1 1 calc R
H73B H 0.3383 0.8634 -0.0097 0.084 Uiso 1 1 calc R
C117 C -0.0885(3) 0.9920(4) 0.2382(3) 0.0336(16) Uani 1 1 d U
H11J H -0.0913 0.9416 0.2150 0.050 Uiso 1 1 calc R
H11K H -0.0385 1.0310 0.2429 0.050 Uiso 1 1 calc R
H11L H -0.1217 1.0024 0.2146 0.050 Uiso 1 1 calc R
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
O11 Ho2 O12 140.94(13) . .
O11 Ho2 O16 90.08(13) . .
O12 Ho2 O16 104.48(13) . .
O11 Ho2 O14 143.49(13) . .
O12 Ho2 O14 75.12(13) . .
O16 Ho2 O14 69.95(13) . .
O11 Ho2 O13 75.38(13) . .
O12 Ho2 O13 74.07(13) . .
O16 Ho2 O13 74.55(12) . .
O14 Ho2 O13 124.39(13) . .
O11 Ho2 O15 71.77(13) . .
O12 Ho2 O15 146.31(13) . .
O16 Ho2 O15 77.36(12) . .
O14 Ho2 O15 74.12(13) . .
O13 Ho2 O15 136.23(12) . .
O11 Ho2 O10 73.76(13) . .
O12 Ho2 O10 75.00(13) . .
O16 Ho2 O10 147.67(13) . .
O14 Ho2 O10 137.37(13) . .
O13 Ho2 O10 74.34(12) . .
O15 Ho2 O10 121.30(13) . .
O11 Ho2 O8 105.75(13) . .
O12 Ho2 O8 87.91(13) . .
O16 Ho2 O8 137.30(12) . .
O14 Ho2 O8 74.37(13) . .
O13 Ho2 O8 147.39(12) . .
O15 Ho2 O8 70.86(12) . .
O10 Ho2 O8 74.84(12) . .
O30 Ho3 O24 93.51(13) . .
O30 Ho3 O27 137.16(14) . .
O24 Ho3 O27 103.01(13) . .
O30 Ho3 O28 150.19(14) . .
O24 Ho3 O28 70.71(13) . .
O27 Ho3 O28 72.31(14) . .
O30 Ho3 O26 73.22(14) . .
O24 Ho3 O26 74.45(13) . .
O27 Ho3 O26 73.70(14) . .
O28 Ho3 O26 123.21(13) . .
O30 Ho3 O31 74.59(14) . .
O24 Ho3 O31 151.74(13) . .
O27 Ho3 O31 72.33(13) . .
O28 Ho3 O31 130.21(14) . .
O26 Ho3 O31 77.56(13) . .
O30 Ho3 O29 77.50(14) . .
O24 Ho3 O29 74.51(12) . .
O27 Ho3 O29 144.88(14) . .
O28 Ho3 O29 73.99(14) . .
O26 Ho3 O29 135.34(14) . .
O31 Ho3 O29 125.56(13) . .
O30 Ho3 O32 100.32(13) . .
O24 Ho3 O32 136.19(13) . .
O27 Ho3 O32 94.51(13) . .
O28 Ho3 O32 77.19(13) . .
O26 Ho3 O32 149.36(13) . .
O31 Ho3 O32 71.89(13) . .
O29 Ho3 O32 68.44(13) . .
O6 Ho1 O33 88.62(13) . 1_645
O6 Ho1 O3 144.78(13) . .
O33 Ho1 O3 101.45(13) 1_645 .
O6 Ho1 O5 73.03(13) . .
O33 Ho1 O5 145.13(13) 1_645 .
O3 Ho1 O5 80.07(13) . .
O6 Ho1 O1 70.53(13) . .
O33 Ho1 O1 78.19(13) 1_645 .
O3 Ho1 O1 144.40(13) . .
O5 Ho1 O1 120.49(13) . .
O6 Ho1 O4 78.14(14) . .
O33 Ho1 O4 73.73(13) 1_645 .
O3 Ho1 O4 72.67(14) . .
O5 Ho1 O4 73.61(13) . .
O1 Ho1 O4 138.01(14) . .
O6 Ho1 O7 108.03(13) . .
O33 Ho1 O7 140.39(13) 1_645 .
O3 Ho1 O7 85.51(13) . .
O5 Ho1 O7 74.37(13) . .
O1 Ho1 O7 74.35(13) . .
O4 Ho1 O7 143.76(13) . .
O6 Ho1 O2 141.21(13) . .
O33 Ho1 O2 73.54(13) 1_645 .
O3 Ho1 O2 73.63(13) . .
O5 Ho1 O2 137.78(14) . .
O1 Ho1 O2 72.21(13) . .
O4 Ho1 O2 126.32(13) . .
O7 Ho1 O2 71.22(12) . .
O20 Cu1 O22 164.36(16) . .
O20 Cu1 O21 87.29(16) . .
O22 Cu1 O21 93.14(16) . .
O20 Cu1 O19 93.18(16) . .
O22 Cu1 O19 89.91(16) . .
O21 Cu1 O19 166.92(15) . .
O20 Cu1 O17 105.30(14) . .
O22 Cu1 O17 90.19(14) . .
O21 Cu1 O17 81.16(14) . .
O19 Cu1 O17 86.11(14) . .
O20 Cu1 O23 75.64(14) . .
O22 Cu1 O23 88.77(14) . .
O21 Cu1 O23 95.62(14) . .
O19 Cu1 O23 97.17(14) . .
O17 Cu1 O23 176.55(13) . .
C69 O22 Cu1 123.5(4) . .
C43 O12 Ho2 134.5(4) . .
C100 O30 Ho3 130.6(4) . .
O16 N3 C56 125.6(5) . .
O16 N3 C57 120.9(4) . .
C56 N3 C57 112.5(4) . .
C55 C54 C53 120.6(5) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
C40 O14 Ho2 133.6(4) . .
N4 O17 Cu1 133.2(3) . .
O32 N7 C113 125.1(5) . .
O32 N7 C114 120.9(4) . .
C113 N7 C114 113.5(4) . .
C50 O18 C49 118.0(4) . .
C2 O4 Ho1 133.6(4) . .
C14 O6 Ho1 136.0(4) . .
C19 O9 C18 116.5(4) . .
N5 O23 Cu1 129.0(3) . .
C102 O31 Ho3 132.0(4) . .
N2 O8 Ho2 138.0(3) . .
C77 O25 C75 117.5(5) . .
N7 C113 N8 106.9(5) . .
N7 C113 C110 126.2(5) . .
N8 C113 C110 126.9(5) . .
N2 C25 N1 105.8(5) . .
N2 C25 C22 128.6(5) . .
N1 C25 C22 125.6(5) . .
O20 C66 C65 127.0(6) . .
O20 C66 C67 114.1(5) . .
C65 C66 C67 118.9(5) . .
N8 O33 Ho1 147.0(3) . 1_465
N1 O7 Ho1 140.1(3) . .
C33 O10 Ho2 132.7(4) . .
O17 N4 C56 124.5(5) . .
O17 N4 C60 122.4(4) . .
C56 N4 C60 112.5(4) . .
C52 C53 C54 118.9(5) . .
C52 C53 C56 121.4(5) . .
C54 C53 C56 119.7(5) . .
O8 N2 C25 123.9(5) . .
O8 N2 C31 122.4(4) . .
C25 N2 C31 113.3(4) . .
C24 C23 C22 121.3(5) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
O2 C7 C8 127.6(6) . .
O2 C7 C6 115.1(5) . .
C8 C7 C6 117.3(5) . .
C112 C111 C110 120.6(6) . .
C112 C111 H111 119.7 . .
C110 C111 H111 119.7 . .
C9 O1 Ho1 135.9(4) . .
C17 C16 H16A 120.0 . .
C17 C16 H16B 120.0 . .
H16A C16 H16B 120.0 . .
C97 O27 Ho3 134.6(4) . .
C71 O21 Cu1 124.5(4) . .
O12 C43 C44 127.8(5) . .
O12 C43 C42 114.4(5) . .
C44 C43 C42 117.8(5) . .
O33 N8 C113 125.8(5) . .
O33 N8 C119 119.8(4) . .
C113 N8 C119 113.2(4) . .
C35 C34 C33 120.4(5) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
O23 N5 C82 125.3(5) . .
O23 N5 C85 122.4(4) . .
C82 N5 C85 111.9(4) . .
N3 C57 C58 110.2(4) . .
N3 C57 C59 104.2(4) . .
C58 C57 C59 109.8(5) . .
N3 C57 C60 100.1(4) . .
C58 C57 C60 116.0(5) . .
C59 C57 C60 115.3(4) . .
C119 C118 H11A 109.5 . .
C119 C118 H11B 109.5 . .
H11A C118 H11B 109.5 . .
C119 C118 H11C 109.5 . .
H11A C118 H11C 109.5 . .
H11B C118 H11C 109.5 . .
C78 C79 C80 120.2(5) . .
C78 C79 H79 119.9 . .
C80 C79 H79 119.9 . .
C21 C22 C23 116.5(5) . .
C21 C22 C25 122.4(5) . .
C23 C22 C25 121.1(5) . .
C108 C109 C110 121.6(5) . .
C108 C109 H109 119.2 . .
C110 C109 H109 119.2 . .
O10 C33 C34 128.1(5) . .
O10 C33 C32 115.3(5) . .
C34 C33 C32 116.6(5) . .
F30 C41 F28 107.4(5) . .
F30 C41 F29 106.1(5) . .
F28 C41 F29 105.1(5) . .
F30 C41 C40 112.2(5) . .
F28 C41 C40 110.3(5) . .
F29 C41 C40 115.2(5) . .
O34 C107 C112 114.9(5) . .
O34 C107 C108 124.6(6) . .
C112 C107 C108 120.5(6) . .
O25 C77 C78 116.7(5) . .
O25 C77 C76 125.1(5) . .
C78 C77 C76 118.2(5) . .
O6 C14 C13 127.2(6) . .
O6 C14 C15 114.9(5) . .
C13 C14 C15 117.9(5) . .
O9 C18 C17 108.8(5) . .
O9 C18 H18A 109.9 . .
C17 C18 H18A 109.9 . .
O9 C18 H18B 109.9 . .
C17 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
O19 C64 C65 127.7(5) . .
O19 C64 C63 113.9(5) . .
C65 C64 C63 118.4(5) . .
O22 C69 C70 128.7(5) . .
O22 C69 C68 112.3(5) . .
C70 C69 C68 119.0(5) . .
O13 C45 C44 127.9(6) . .
O13 C45 C46 114.8(5) . .
C44 C45 C46 117.3(5) . .
O21 C71 C70 126.8(5) . .
O21 C71 C72 113.3(5) . .
C70 C71 C72 119.9(5) . .
C81 C80 C79 118.9(5) . .
C81 C80 C82 120.0(5) . .
C79 C80 C82 121.1(5) . .
O4 C2 C3 127.2(6) . .
O4 C2 C1 114.9(6) . .
C3 C2 C1 117.9(5) . .
N6 C82 N5 107.4(5) . .
N6 C82 C80 126.7(5) . .
N5 C82 C80 125.9(5) . .
F50 C94 F51 108.8(6) . .
F50 C94 F49 105.4(5) . .
F51 C94 F49 105.8(6) . .
F50 C94 C95 113.1(5) . .
F51 C94 C95 110.2(5) . .
F49 C94 C95 113.2(5) . .
C45 O13 Ho2 133.3(3) . .
C81 C76 C77 121.1(5) . .
C81 C76 H76 119.5 . .
C77 C76 H76 119.5 . .
C51 C52 C53 121.6(5) . .
C51 C52 H52 119.2 . .
C53 C52 H52 119.2 . .
N6 O24 Ho3 142.8(3) . .
O9 C19 C20 115.9(5) . .
O9 C19 C24 125.4(5) . .
C20 C19 C24 118.6(6) . .
C64 C65 C66 122.0(6) . .
C64 C65 H65 119.0 . .
C66 C65 H65 119.0 . .
O28 C92 C91 126.2(6) . .
O28 C92 C93 112.5(5) . .
C91 C92 C93 121.2(6) . .
N7 C114 C116 110.0(4) . .
N7 C114 C115 105.1(5) . .
C116 C114 C115 112.2(5) . .
N7 C114 C119 100.1(4) . .
C116 C114 C119 114.3(5) . .
C115 C114 C119 114.0(4) . .
F43 C72 F45 106.3(5) . .
F43 C72 F44 108.3(6) . .
F45 C72 F44 105.8(5) . .
F43 C72 C71 110.2(5) . .
F45 C72 C71 112.9(5) . .
F44 C72 C71 112.9(5) . .
N3 C56 N4 106.4(5) . .
N3 C56 C53 126.3(5) . .
N4 C56 C53 127.3(5) . .
C111 C112 C107 119.9(6) . .
C111 C112 H112 120.0 . .
C107 C112 H112 120.0 . .
C21 C20 C19 121.0(5) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C52 C51 C50 118.2(5) . .
C52 C51 H51 120.9 . .
C50 C51 H51 120.9 . .
N8 C119 C118 110.1(4) . .
N8 C119 C117 106.0(5) . .
C118 C119 C117 110.1(5) . .
N8 C119 C114 100.3(4) . .
C118 C119 C114 114.9(5) . .
C117 C119 C114 114.6(4) . .
O5 C12 C13 127.9(5) . .
O5 C12 C11 113.8(5) . .
C13 C12 C11 118.2(5) . .
F47 C68 F48 107.6(4) . .
F47 C68 F46 106.9(5) . .
F48 C68 F46 107.7(5) . .
F47 C68 C69 110.7(5) . .
F48 C68 C69 113.2(5) . .
F46 C68 C69 110.5(5) . .
C7 O2 Ho1 135.3(4) . .
C45 C44 C43 121.0(6) . .
C45 C44 H44 119.5 . .
C43 C44 H44 119.5 . .
N6 C88 C86 106.4(5) . .
N6 C88 C87 109.6(4) . .
C86 C88 C87 112.5(5) . .
N6 C88 C85 98.7(4) . .
C86 C88 C85 114.5(5) . .
C87 C88 C85 114.0(5) . .
N2 C31 C30 112.1(4) . .
N2 C31 C29 106.8(5) . .
C30 C31 C29 109.7(5) . .
N2 C31 C26 98.7(4) . .
C30 C31 C26 114.6(5) . .
C29 C31 C26 114.4(4) . .
F55 C93 F56 109.0(6) . .
F55 C93 F57 106.9(5) . .
F56 C93 F57 103.9(5) . .
F55 C93 C92 112.0(5) . .
F56 C93 C92 110.9(5) . .
F57 C93 C92 113.8(5) . .
F33 C42 F32 107.7(5) . .
F33 C42 F31 108.6(5) . .
F32 C42 F31 105.3(4) . .
F33 C42 C43 112.6(5) . .
F32 C42 C43 113.2(5) . .
F31 C42 C43 109.1(5) . .
C88 C86 H86A 109.5 . .
C88 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C88 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C4 C3 C2 121.0(6) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
F61 C99 F63 108.6(5) . .
F61 C99 F62 107.1(5) . .
F63 C99 F62 106.5(5) . .
F61 C99 C100 111.3(5) . .
F63 C99 C100 111.0(5) . .
F62 C99 C100 112.1(5) . .
O18 C49 C48 106.2(5) . .
O18 C49 H49A 110.5 . .
C48 C49 H49A 110.5 . .
O18 C49 H49B 110.5 . .
C48 C49 H49B 110.5 . .
H49A C49 H49B 108.7 . .
C20 C21 C22 121.7(5) . .
C20 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
O3 C4 C3 127.5(6) . .
O3 C4 C5 113.6(5) . .
C3 C4 C5 118.8(5) . .
C104 C105 C106 123.7(6) . .
C104 C105 H105 118.1 . .
C106 C105 H105 118.1 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C102 C101 C100 122.1(6) . .
C102 C101 H101 118.9 . .
C100 C101 H101 118.9 . .
C95 C96 C97 122.0(5) . .
C95 C96 H96 119.0 . .
C97 C96 H96 119.0 . .
F34 C46 F36 109.1(6) . .
F34 C46 F35 106.4(5) . .
F36 C46 F35 104.1(5) . .
F34 C46 C45 110.4(5) . .
F36 C46 C45 112.0(5) . .
F35 C46 C45 114.5(5) . .
C85 C83 H83A 109.5 . .
C85 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C85 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O18 C50 C55 114.4(5) . .
O18 C50 C51 124.6(5) . .
C55 C50 C51 121.0(5) . .
C23 C24 C19 120.7(5) . .
C23 C24 H24 119.6 . .
C19 C24 H24 119.6 . .
F7 C6 F9 106.9(5) . .
F7 C6 F8 106.9(6) . .
F9 C6 F8 106.7(6) . .
F7 C6 C7 110.0(5) . .
F9 C6 C7 113.8(5) . .
F8 C6 C7 112.1(5) . .
F25 C37 F27 107.0(6) . .
F25 C37 F26 105.5(5) . .
F27 C37 F26 106.1(5) . .
F25 C37 C38 111.7(5) . .
F27 C37 C38 111.4(5) . .
F26 C37 C38 114.7(5) . .
C64 O19 Cu1 123.9(4) . .
F13 C15 F15 109.4(6) . .
F13 C15 F14 105.6(5) . .
F15 C15 F14 105.9(5) . .
F13 C15 C14 112.7(5) . .
F15 C15 C14 113.7(5) . .
F14 C15 C14 109.0(5) . .
C90 C91 C92 121.9(6) . .
C90 C91 H91 119.0 . .
C92 C91 H91 119.0 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
F37 C67 F39 106.8(5) . .
F37 C67 F38 107.0(4) . .
F39 C67 F38 106.9(5) . .
F37 C67 C66 112.7(5) . .
F39 C67 C66 109.8(4) . .
F38 C67 C66 113.2(5) . .
F66 C103 F64 106.6(5) . .
F66 C103 F65 106.0(5) . .
F64 C103 F65 106.5(5) . .
F66 C103 C102 110.1(5) . .
F64 C103 C102 114.4(5) . .
F65 C103 C102 112.7(5) . .
C38 C39 C40 121.3(5) . .
C38 C39 H39 119.4 . .
C40 C39 H39 119.4 . .
F18 C11 F17 107.8(5) . .
F18 C11 F16 107.3(5) . .
F17 C11 F16 105.2(5) . .
F18 C11 C12 111.3(5) . .
F17 C11 C12 112.5(5) . .
F16 C11 C12 112.3(5) . .
O11 C35 C34 128.5(6) . .
O11 C35 C36 113.4(5) . .
C34 C35 C36 118.1(5) . .
C85 C84 H84A 109.5 . .
C85 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C85 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
O29 C90 C91 129.1(6) . .
O29 C90 C89 113.3(6) . .
C91 C90 C89 117.5(6) . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C48 C47 H47A 120.0 . .
C48 C47 H47B 120.0 . .
H47A C47 H47B 120.0 . .
F12 C10 F10 106.8(6) . .
F12 C10 F11 108.1(5) . .
F10 C10 F11 107.2(5) . .
F12 C10 C9 110.6(5) . .
F10 C10 C9 110.2(5) . .
F11 C10 C9 113.6(5) . .
O25 C75 C74 108.3(5) . .
O25 C75 H75A 110.0 . .
C74 C75 H75A 110.0 . .
O25 C75 H75B 110.0 . .
C74 C75 H75B 110.0 . .
H75A C75 H75B 108.4 . .
C47 C48 C49 124.8(7) . .
C47 C48 H48 117.6 . .
C49 C48 H48 117.6 . .
F58 C89 F59 105.4(5) . .
F58 C89 F60 106.9(6) . .
F59 C89 F60 104.9(6) . .
F58 C89 C90 115.4(6) . .
F59 C89 C90 111.9(5) . .
F60 C89 C90 111.6(5) . .
O31 C102 C101 126.7(5) . .
O31 C102 C103 114.4(5) . .
C101 C102 C103 118.9(5) . .
C114 C116 H11D 109.5 . .
C114 C116 H11E 109.5 . .
H11D C116 H11E 109.5 . .
C114 C116 H11F 109.5 . .
H11D C116 H11F 109.5 . .
H11E C116 H11F 109.5 . .
C12 C13 C14 120.7(5) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C73 C74 C75 123.6(7) . .
C73 C74 H74 118.2 . .
C75 C74 H74 118.2 . .
C114 C115 H11G 109.5 . .
C114 C115 H11H 109.5 . .
H11G C115 H11H 109.5 . .
C114 C115 H11I 109.5 . .
H11G C115 H11I 109.5 . .
H11H C115 H11I 109.5 . .
C69 C70 C71 122.5(6) . .
C69 C70 H70 118.7 . .
C71 C70 H70 118.7 . .
C66 O20 Cu1 124.3(4) . .
C38 O15 Ho2 132.4(4) . .
C35 O11 Ho2 134.6(4) . .
C4 O3 Ho1 134.8(4) . .
O7 N1 C25 126.0(5) . .
O7 N1 C26 121.1(4) . .
C25 N1 C26 112.0(4) . .
C92 O28 Ho3 135.4(4) . .
N7 O32 Ho3 138.9(3) . .
O24 N6 C82 126.6(5) . .
O24 N6 C88 119.5(4) . .
C82 N6 C88 112.7(4) . .
C105 C104 H10A 120.0 . .
C105 C104 H10B 120.0 . .
H10A C104 H10B 120.0 . .
N3 O16 Ho2 138.4(3) . .
C31 C29 H29A 109.5 . .
C31 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C31 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C90 O29 Ho3 133.2(4) . .
O15 C38 C39 129.1(6) . .
O15 C38 C37 113.0(5) . .
C39 C38 C37 117.8(5) . .
C107 O34 C106 116.9(5) . .
C12 O5 Ho1 134.0(4) . .
C95 O26 Ho3 132.8(4) . .
F40 C63 F42 106.8(5) . .
F40 C63 F41 106.5(5) . .
F42 C63 F41 107.8(5) . .
F40 C63 C64 111.1(5) . .
F42 C63 C64 110.6(5) . .
F41 C63 C64 113.7(5) . .
O14 C40 C39 127.9(6) . .
O14 C40 C41 113.2(5) . .
C39 C40 C41 118.8(5) . .
C54 C55 C50 119.6(6) . .
C54 C55 H55 120.2 . .
C50 C55 H55 120.2 . .
N4 C60 C62 109.0(4) . .
N4 C60 C61 105.8(4) . .
C62 C60 C61 110.8(5) . .
N4 C60 C57 100.9(4) . .
C62 C60 C57 115.0(5) . .
C61 C60 C57 114.3(4) . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C76 C81 C80 120.5(5) . .
C76 C81 H81 119.8 . .
C80 C81 H81 119.8 . .
F6 C1 F5 108.3(5) . .
F6 C1 F4 107.2(5) . .
F5 C1 F4 105.6(5) . .
F6 C1 C2 111.2(5) . .
F5 C1 C2 110.7(5) . .
F4 C1 C2 113.5(5) . .
O27 C97 C96 126.9(6) . .
O27 C97 C98 114.3(5) . .
C96 C97 C98 118.6(5) . .
C79 C78 C77 121.2(6) . .
C79 C78 H78 119.4 . .
C77 C78 H78 119.4 . .
C109 C110 C111 118.6(5) . .
C109 C110 C113 119.4(5) . .
C111 C110 C113 122.0(5) . .
O26 C95 C96 128.5(6) . .
O26 C95 C94 112.6(5) . .
C96 C95 C94 118.9(5) . .
C109 C108 C107 118.8(6) . .
C109 C108 H108 120.6 . .
C107 C108 H108 120.6 . .
O30 C100 C101 128.5(6) . .
O30 C100 C99 113.1(5) . .
C101 C100 C99 118.4(6) . .
C88 C87 H87A 109.5 . .
C88 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C88 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
F19 C32 F20 107.5(5) . .
F19 C32 F21 106.7(5) . .
F20 C32 F21 107.7(5) . .
F19 C32 C33 111.3(5) . .
F20 C32 C33 109.6(5) . .
F21 C32 C33 113.9(5) . .
C31 C30 H30A 109.5 . .
C31 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C31 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N5 C85 C84 106.9(5) . .
N5 C85 C83 109.7(4) . .
C84 C85 C83 111.3(5) . .
N5 C85 C88 100.3(4) . .
C84 C85 C88 114.7(5) . .
C83 C85 C88 113.1(5) . .
C9 C8 C7 120.4(6) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
O34 C106 C105 112.0(5) . .
O34 C106 H10C 109.2 . .
C105 C106 H10C 109.2 . .
O34 C106 H10D 109.2 . .
C105 C106 H10D 109.2 . .
H10C C106 H10D 107.9 . .
F23 C36 F22 107.3(5) . .
F23 C36 F24 107.1(4) . .
F22 C36 F24 106.4(5) . .
F23 C36 C35 110.8(5) . .
F22 C36 C35 113.8(5) . .
F24 C36 C35 111.2(5) . .
N1 C26 C27 107.3(5) . .
N1 C26 C28 111.0(5) . .
C27 C26 C28 110.3(5) . .
N1 C26 C31 99.1(4) . .
C27 C26 C31 114.8(5) . .
C28 C26 C31 113.8(5) . .
F54 C98 F53 106.6(5) . .
F54 C98 F52 106.2(5) . .
F53 C98 F52 106.5(5) . .
F54 C98 C97 110.9(5) . .
F53 C98 C97 111.5(5) . .
F52 C98 C97 114.6(5) . .
O1 C9 C8 127.8(6) . .
O1 C9 C10 113.5(5) . .
C8 C9 C10 118.7(5) . .
F1 C5 F2 107.2(5) . .
F1 C5 F3 107.2(5) . .
F2 C5 F3 106.5(5) . .
F1 C5 C4 112.8(5) . .
F2 C5 C4 111.1(5) . .
F3 C5 C4 111.7(5) . .
C16 C17 C18 126.3(7) . .
C16 C17 H17 116.9 . .
C18 C17 H17 116.9 . .
C74 C73 H73A 120.0 . .
C74 C73 H73B 120.0 . .
H73A C73 H73B 120.0 . .
C119 C117 H11J 109.5 . .
C119 C117 H11K 109.5 . .
H11J C117 H11K 109.5 . .
C119 C117 H11L 109.5 . .
H11J C117 H11L 109.5 . .
H11K C117 H11L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho2 O11 2.304(4) .
Ho2 O12 2.310(4) .
Ho2 O16 2.321(3) .
Ho2 O14 2.327(4) .
Ho2 O13 2.337(4) .
Ho2 O15 2.353(4) .
Ho2 O10 2.357(3) .
Ho2 O8 2.367(4) .
Ho3 O30 2.305(4) .
Ho3 O24 2.321(3) .
Ho3 O27 2.325(4) .
Ho3 O28 2.327(4) .
Ho3 O26 2.346(4) .
Ho3 O31 2.352(4) .
Ho3 O29 2.355(4) .
Ho3 O32 2.384(3) .
Ho1 O6 2.310(4) .
Ho1 O33 2.314(3) 1_645
Ho1 O3 2.326(4) .
Ho1 O5 2.337(3) .
Ho1 O1 2.344(4) .
Ho1 O4 2.347(4) .
Ho1 O7 2.353(4) .
Ho1 O2 2.370(4) .
Cu1 O20 1.936(4) .
Cu1 O22 1.943(4) .
Cu1 O21 1.946(4) .
Cu1 O19 1.951(4) .
Cu1 O17 2.442(4) .
Cu1 O23 2.491(4) .
O22 C69 1.265(7) .
O12 C43 1.255(7) .
O30 C100 1.257(7) .
F14 C15 1.340(7) .
N3 O16 1.311(5) .
N3 C56 1.348(7) .
N3 C57 1.514(7) .
C54 C55 1.367(8) .
C54 C53 1.412(8) .
C54 H54 0.9300 .
O14 C40 1.255(6) .
F24 C36 1.336(7) .
F8 C6 1.319(7) .
F65 C103 1.336(6) .
O17 N4 1.290(5) .
F23 C36 1.327(6) .
F4 C1 1.369(7) .
N7 O32 1.297(5) .
N7 C113 1.340(7) .
N7 C114 1.502(7) .
O18 C50 1.378(7) .
O18 C49 1.453(7) .
F17 C11 1.321(7) .
O4 C2 1.240(7) .
F29 C41 1.339(6) .
O6 C14 1.254(6) .
O9 C19 1.357(7) .
O9 C18 1.442(6) .
O23 N5 1.280(5) .
F7 C6 1.300(7) .
O31 C102 1.249(7) .
F46 C68 1.341(7) .
O8 N2 1.302(5) .
O25 C77 1.364(7) .
O25 C75 1.445(7) .
C113 N8 1.350(7) .
C113 C110 1.448(8) .
F53 C98 1.328(7) .
F13 C15 1.298(6) .
F31 C42 1.351(6) .
C25 N2 1.343(7) .
C25 N1 1.361(6) .
C25 C22 1.439(8) .
C66 O20 1.254(6) .
C66 C65 1.406(8) .
C66 C67 1.512(8) .
O33 N8 1.296(5) .
O33 Ho1 2.314(3) 1_465
O7 N1 1.296(5) .
O10 C33 1.229(6) .
N4 C56 1.376(6) .
N4 C60 1.498(7) .
F64 C103 1.332(7) .
C53 C52 1.386(7) .
C53 C56 1.451(8) .
N2 C31 1.485(7) .
F35 C46 1.323(7) .
F3 C5 1.338(7) .
F48 C68 1.340(7) .
F16 C11 1.340(6) .
F62 C99 1.344(7) .
F26 C37 1.341(7) .
C23 C24 1.367(8) .
C23 C22 1.426(7) .
C23 H23 0.9300 .
C7 O2 1.245(6) .
C7 C8 1.411(8) .
C7 C6 1.531(8) .
C111 C112 1.361(8) .
C111 C110 1.404(8) .
C111 H111 0.9300 .
O1 C9 1.263(7) .
F42 C63 1.323(6) .
C16 C17 1.282(9) .
C16 H16A 0.9300 .
C16 H16B 0.9300 .
O27 C97 1.254(6) .
F30 C41 1.317(6) .
F38 C67 1.346(6) .
O21 C71 1.259(6) .
C43 C44 1.405(8) .
C43 C42 1.535(8) .
N8 C119 1.500(7) .
C34 C35 1.385(7) .
C34 C33 1.417(8) .
C34 H34 0.9300 .
F36 C46 1.311(6) .
F49 C94 1.342(7) .
N5 C82 1.365(7) .
N5 C85 1.486(7) .
C57 C58 1.514(8) .
C57 C59 1.538(7) .
C57 C60 1.535(8) .
F27 C37 1.327(7) .
F20 C32 1.326(7) .
F61 C99 1.317(7) .
F57 C93 1.335(7) .
C118 C119 1.526(7) .
C118 H11A 0.9600 .
C118 H11B 0.9600 .
C118 H11C 0.9600 .
C79 C78 1.373(8) .
C79 C80 1.410(7) .
C79 H79 0.9300 .
F9 C6 1.306(7) .
C22 C21 1.405(7) .
C109 C108 1.366(8) .
C109 C110 1.395(8) .
C109 H109 0.9300 .
C33 C32 1.552(7) .
F63 C99 1.331(7) .
C41 F28 1.333(7) .
C41 C40 1.496(8) .
C107 O34 1.368(7) .
C107 C112 1.394(8) .
C107 C108 1.399(8) .
C77 C78 1.400(8) .
C77 C76 1.402(8) .
C14 C13 1.389(7) .
C14 C15 1.542(8) .
C18 C17 1.471(8) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C64 O19 1.269(6) .
C64 C65 1.391(8) .
C64 C63 1.533(8) .
C69 C70 1.373(8) .
C69 C68 1.537(8) .
C45 O13 1.262(6) .
C45 C44 1.389(8) .
C45 C46 1.535(8) .
F32 C42 1.350(7) .
C71 C70 1.395(8) .
C71 C72 1.517(8) .
C80 C81 1.394(7) .
C80 C82 1.453(7) .
C2 C3 1.402(8) .
C2 C1 1.515(8) .
C82 N6 1.331(6) .
F25 C37 1.323(7) .
C94 F50 1.313(7) .
C94 F51 1.322(7) .
C94 C95 1.533(8) .
F22 C36 1.329(6) .
C76 C81 1.375(7) .
C76 H76 0.9300 .
C52 C51 1.385(8) .
C52 H52 0.9300 .
O24 N6 1.303(5) .
C19 C20 1.392(7) .
C19 C24 1.395(7) .
C65 H65 0.9300 .
C92 O28 1.255(7) .
C92 C91 1.409(8) .
C92 C93 1.506(9) .
C114 C116 1.501(8) .
C114 C115 1.535(8) .
C114 C119 1.551(7) .
C72 F43 1.299(7) .
C72 F45 1.318(7) .
C72 F44 1.323(7) .
C112 H112 0.9300 .
C20 C21 1.366(8) .
C20 H20 0.9300 .
C51 C50 1.403(8) .
C51 H51 0.9300 .
C119 C117 1.536(8) .
C12 O5 1.258(7) .
C12 C13 1.388(8) .
C12 C11 1.538(7) .
C68 F47 1.322(6) .
F5 C1 1.331(7) .
C44 H44 0.9300 .
C88 N6 1.513(7) .
C88 C86 1.519(8) .
C88 C87 1.524(7) .
C88 C85 1.563(8) .
C31 C30 1.516(8) .
C31 C29 1.537(8) .
C31 C26 1.552(7) .
C93 F55 1.291(6) .
C93 F56 1.302(7) .
C42 F33 1.313(6) .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
C3 C4 1.378(8) .
C3 H3 0.9300 .
C99 C100 1.548(8) .
C49 C48 1.486(8) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C21 H21 0.9300 .
C4 O3 1.263(7) .
C4 C5 1.535(8) .
C105 C104 1.313(9) .
C105 C106 1.495(8) .
C105 H105 0.9300 .
C61 C60 1.527(7) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C101 C102 1.394(8) .
C101 C100 1.398(8) .
C101 H101 0.9300 .
F10 C10 1.314(8) .
C96 C95 1.378(8) .
C96 C97 1.392(8) .
C96 H96 0.9300 .
C46 F34 1.303(7) .
C83 C85 1.536(8) .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C50 C55 1.397(8) .
C24 H24 0.9300 .
C37 C38 1.524(8) .
C15 F15 1.308(6) .
C91 C90 1.385(9) .
C91 H91 0.9300 .
C27 C26 1.507(8) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C67 F37 1.316(6) .
C67 F39 1.327(6) .
C103 F66 1.331(6) .
C103 C102 1.511(8) .
C39 C38 1.386(8) .
C39 C40 1.389(8) .
C39 H39 0.9300 .
C11 F18 1.313(7) .
C35 O11 1.242(6) .
C35 C36 1.534(8) .
C84 C85 1.515(9) .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
F59 C89 1.309(8) .
C90 O29 1.235(7) .
C90 C89 1.532(8) .
F58 C89 1.308(8) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C47 C48 1.260(9) .
C47 H47A 0.9300 .
C47 H47B 0.9300 .
C10 F12 1.309(7) .
C10 F11 1.321(7) .
C10 C9 1.534(8) .
C75 C74 1.478(8) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C48 H48 0.9300 .
C89 F60 1.316(7) .
C116 H11D 0.9600 .
C116 H11E 0.9600 .
C116 H11F 0.9600 .
C13 H13 0.9300 .
C74 C73 1.295(9) .
C74 H74 0.9300 .
C115 H11G 0.9600 .
C115 H11H 0.9600 .
C115 H11I 0.9600 .
C70 H70 0.9300 .
F2 C5 1.333(6) .
F19 C32 1.320(6) .
O15 C38 1.250(6) .
N1 C26 1.488(7) .
F1 C5 1.317(6) .
F21 C32 1.329(6) .
F6 C1 1.323(7) .
C104 H10A 0.9300 .
C104 H10B 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
F41 C63 1.325(6) .
O34 C106 1.453(7) .
O26 C95 1.254(7) .
F40 C63 1.321(7) .
F52 C98 1.329(6) .
C55 H55 0.9300 .
C60 C62 1.520(7) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C28 C26 1.536(7) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C81 H81 0.9300 .
C97 C98 1.517(8) .
C78 H78 0.9300 .
F54 C98 1.324(6) .
C108 H108 0.9300 .
C87 H87A 0.9600 .
C87 H87B 0.9600 .
C87 H87C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C8 C9 1.389(8) .
C8 H8 0.9300 .
C106 H10C 0.9700 .
C106 H10D 0.9700 .
C17 H17 0.9300 .
C73 H73A 0.9300 .
C73 H73B 0.9300 .
C117 H11J 0.9600 .
C117 H11K 0.9600 .
C117 H11L 0.9600 .
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
O20 Cu1 O22 C69 -96.6(7) .
O21 Cu1 O22 C69 -5.4(5) .
O19 Cu1 O22 C69 161.9(4) .
O17 Cu1 O22 C69 75.8(4) .
O23 Cu1 O22 C69 -100.9(4) .
O11 Ho2 O12 C43 -28.7(6) .
O16 Ho2 O12 C43 80.0(5) .
O14 Ho2 O12 C43 144.2(5) .
O13 Ho2 O12 C43 11.1(5) .
O15 Ho2 O12 C43 168.8(4) .
O10 Ho2 O12 C43 -66.6(5) .
O8 Ho2 O12 C43 -141.4(5) .
O24 Ho3 O30 C100 -129.8(5) .
O27 Ho3 O30 C100 -16.4(5) .
O28 Ho3 O30 C100 174.1(4) .
O26 Ho3 O30 C100 -57.2(5) .
O31 Ho3 O30 C100 24.1(5) .
O29 Ho3 O30 C100 156.9(5) .
O32 Ho3 O30 C100 91.9(5) .
O11 Ho2 O14 C40 -8.1(6) .
O12 Ho2 O14 C40 179.4(5) .
O16 Ho2 O14 C40 -68.7(5) .
O13 Ho2 O14 C40 -122.3(5) .
O15 Ho2 O14 C40 13.3(5) .
O10 Ho2 O14 C40 132.6(4) .
O8 Ho2 O14 C40 87.4(5) .
O20 Cu1 O17 N4 -96.7(4) .
O22 Cu1 O17 N4 85.5(4) .
O21 Cu1 O17 N4 178.6(4) .
O19 Cu1 O17 N4 -4.4(4) .
O23 Cu1 O17 N4 157.9(19) .
O6 Ho1 O4 C2 140.1(5) .
O33 Ho1 O4 C2 -127.8(5) 1_645
O3 Ho1 O4 C2 -19.9(5) .
O5 Ho1 O4 C2 64.5(5) .
O1 Ho1 O4 C2 -177.8(4) .
O7 Ho1 O4 C2 35.7(6) .
O2 Ho1 O4 C2 -73.4(5) .
O33 Ho1 O6 C14 -144.4(5) 1_645
O3 Ho1 O6 C14 -36.3(6) .
O5 Ho1 O6 C14 5.5(5) .
O1 Ho1 O6 C14 137.6(5) .
O4 Ho1 O6 C14 -70.7(5) .
O7 Ho1 O6 C14 72.2(5) .
O2 Ho1 O6 C14 154.4(5) .
O20 Cu1 O23 N5 164.9(4) .
O22 Cu1 O23 N5 -16.4(4) .
O21 Cu1 O23 N5 -109.4(4) .
O19 Cu1 O23 N5 73.4(4) .
O17 Cu1 O23 N5 -89(2) .
O30 Ho3 O31 C102 -21.0(5) .
O24 Ho3 O31 C102 46.7(6) .
O27 Ho3 O31 C102 131.4(5) .
O28 Ho3 O31 C102 178.0(4) .
O26 Ho3 O31 C102 54.7(5) .
O29 Ho3 O31 C102 -82.8(5) .
O32 Ho3 O31 C102 -127.6(5) .
O11 Ho2 O8 N2 -91.9(5) .
O12 Ho2 O8 N2 51.0(5) .
O16 Ho2 O8 N2 160.2(4) .
O14 Ho2 O8 N2 126.1(5) .
O13 Ho2 O8 N2 -4.5(6) .
O15 Ho2 O8 N2 -155.7(5) .
O10 Ho2 O8 N2 -24.1(5) .
O32 N7 C113 N8 -179.6(5) .
C114 N7 C113 N8 9.1(6) .
O32 N7 C113 C110 -1.5(9) .
C114 N7 C113 C110 -172.8(5) .
O6 Ho1 O7 N1 -86.2(5) .
O33 Ho1 O7 N1 163.1(5) 1_645
O3 Ho1 O7 N1 60.5(5) .
O5 Ho1 O7 N1 -20.4(5) .
O1 Ho1 O7 N1 -149.2(5) .
O4 Ho1 O7 N1 8.2(6) .
O2 Ho1 O7 N1 134.7(5) .
O11 Ho2 O10 C33 -15.0(5) .
O12 Ho2 O10 C33 141.3(5) .
O16 Ho2 O10 C33 47.8(6) .
O14 Ho2 O10 C33 -171.8(5) .
O13 Ho2 O10 C33 64.0(5) .
O15 Ho2 O10 C33 -71.0(5) .
O8 Ho2 O10 C33 -126.8(5) .
Cu1 O17 N4 C56 75.9(6) .
Cu1 O17 N4 C60 -113.7(5) .
C55 C54 C53 C52 3.1(8) .
C55 C54 C53 C56 -177.2(5) .
Ho2 O8 N2 C25 82.1(7) .
Ho2 O8 N2 C31 -105.9(5) .
N1 C25 N2 O8 -176.6(4) .
C22 C25 N2 O8 1.6(9) .
N1 C25 N2 C31 10.8(6) .
C22 C25 N2 C31 -171.0(6) .
O6 Ho1 O1 C9 175.6(5) .
O33 Ho1 O1 C9 82.9(5) 1_645
O3 Ho1 O1 C9 -10.4(6) .
O5 Ho1 O1 C9 -129.0(5) .
O4 Ho1 O1 C9 131.5(5) .
O7 Ho1 O1 C9 -68.3(5) .
O2 Ho1 O1 C9 6.6(5) .
O30 Ho3 O27 C97 -29.1(6) .
O24 Ho3 O27 C97 80.8(5) .
O28 Ho3 O27 C97 145.4(5) .
O26 Ho3 O27 C97 11.6(5) .
O31 Ho3 O27 C97 -70.2(5) .
O29 Ho3 O27 C97 162.3(5) .
O32 Ho3 O27 C97 -139.6(5) .
O20 Cu1 O21 C71 174.5(4) .
O22 Cu1 O21 C71 10.2(4) .
O19 Cu1 O21 C71 -93.0(8) .
O17 Cu1 O21 C71 -79.5(4) .
O23 Cu1 O21 C71 99.3(4) .
Ho2 O12 C43 C44 -8.3(9) .
Ho2 O12 C43 C42 171.1(3) .
Ho1 O33 N8 C113 88.6(7) 1_465
Ho1 O33 N8 C119 -105.0(6) 1_465
N7 C113 N8 O33 175.5(5) .
C110 C113 N8 O33 -2.6(9) .
N7 C113 N8 C119 8.3(6) .
C110 C113 N8 C119 -169.7(5) .
Cu1 O23 N5 C82 80.5(6) .
Cu1 O23 N5 C85 -107.0(5) .
O16 N3 C57 C58 42.4(6) .
C56 N3 C57 C58 -147.9(5) .
O16 N3 C57 C59 -75.4(5) .
C56 N3 C57 C59 94.3(5) .
O16 N3 C57 C60 165.1(4) .
C56 N3 C57 C60 -25.2(6) .
C24 C23 C22 C21 -1.8(8) .
C24 C23 C22 C25 177.4(5) .
N2 C25 C22 C21 -150.1(6) .
N1 C25 C22 C21 27.7(9) .
N2 C25 C22 C23 30.7(9) .
N1 C25 C22 C23 -151.4(5) .
Ho2 O10 C33 C34 14.7(9) .
Ho2 O10 C33 C32 -164.0(3) .
C35 C34 C33 O10 -3.0(10) .
C35 C34 C33 C32 175.7(5) .
C75 O25 C77 C78 -167.6(5) .
C75 O25 C77 C76 14.1(8) .
Ho1 O6 C14 C13 0.6(9) .
Ho1 O6 C14 C15 179.2(3) .
C19 O9 C18 C17 172.4(5) .
Cu1 O22 C69 C70 -0.3(9) .
Cu1 O22 C69 C68 179.6(4) .
Cu1 O21 C71 C70 -9.9(8) .
Cu1 O21 C71 C72 169.6(3) .
C78 C79 C80 C81 -0.5(8) .
C78 C79 C80 C82 -178.2(5) .
Ho1 O4 C2 C3 20.2(9) .
Ho1 O4 C2 C1 -161.0(4) .
O23 N5 C82 N6 -176.6(5) .
C85 N5 C82 N6 10.2(6) .
O23 N5 C82 C80 4.1(9) .
C85 N5 C82 C80 -169.1(6) .
C81 C80 C82 N6 -143.9(6) .
C79 C80 C82 N6 33.8(9) .
C81 C80 C82 N5 35.3(9) .
C79 C80 C82 N5 -147.0(6) .
C44 C45 O13 Ho2 12.0(9) .
C46 C45 O13 Ho2 -168.1(3) .
O11 Ho2 O13 C45 142.6(5) .
O12 Ho2 O13 C45 -12.8(5) .
O16 Ho2 O13 C45 -123.2(5) .
O14 Ho2 O13 C45 -71.5(5) .
O15 Ho2 O13 C45 -175.1(4) .
O10 Ho2 O13 C45 65.7(5) .
O8 Ho2 O13 C45 46.1(6) .
O25 C77 C76 C81 -179.6(5) .
C78 C77 C76 C81 2.1(9) .
C54 C53 C52 C51 -3.9(8) .
C56 C53 C52 C51 176.5(5) .
O30 Ho3 O24 N6 48.1(5) .
O27 Ho3 O24 N6 -92.0(5) .
O28 Ho3 O24 N6 -157.8(5) .
O26 Ho3 O24 N6 -23.4(5) .
O31 Ho3 O24 N6 -15.2(7) .
O29 Ho3 O24 N6 124.1(5) .
O32 Ho3 O24 N6 157.0(5) .
C18 O9 C19 C20 -168.2(5) .
C18 O9 C19 C24 11.5(8) .
O19 C64 C65 C66 6.0(9) .
C63 C64 C65 C66 -175.5(5) .
O20 C66 C65 C64 5.2(9) .
C67 C66 C65 C64 -173.0(5) .
O32 N7 C114 C116 46.5(7) .
C113 N7 C114 C116 -141.9(5) .
O32 N7 C114 C115 -74.5(6) .
C113 N7 C114 C115 97.2(6) .
O32 N7 C114 C119 167.1(4) .
C113 N7 C114 C119 -21.3(6) .
O21 C71 C72 F43 -68.2(7) .
C70 C71 C72 F43 111.3(6) .
O21 C71 C72 F45 50.5(7) .
C70 C71 C72 F45 -130.0(6) .
O21 C71 C72 F44 170.5(5) .
C70 C71 C72 F44 -9.9(8) .
O16 N3 C56 N4 -178.2(4) .
C57 N3 C56 N4 12.7(6) .
O16 N3 C56 C53 2.5(8) .
C57 N3 C56 C53 -166.7(5) .
O17 N4 C56 N3 177.6(4) .
C60 N4 C56 N3 6.3(6) .
O17 N4 C56 C53 -3.1(8) .
C60 N4 C56 C53 -174.4(5) .
C52 C53 C56 N3 -150.3(5) .
C54 C53 C56 N3 30.1(8) .
C52 C53 C56 N4 30.5(8) .
C54 C53 C56 N4 -149.2(5) .
C110 C111 C112 C107 -0.7(8) .
O34 C107 C112 C111 178.9(5) .
C108 C107 C112 C111 -0.8(8) .
O9 C19 C20 C21 177.3(5) .
C24 C19 C20 C21 -2.4(8) .
C53 C52 C51 C50 1.8(8) .
O33 N8 C119 C118 49.8(7) .
C113 N8 C119 C118 -142.2(5) .
O33 N8 C119 C117 -69.3(6) .
C113 N8 C119 C117 98.7(5) .
O33 N8 C119 C114 171.2(4) .
C113 N8 C119 C114 -20.8(6) .
N7 C114 C119 N8 22.7(5) .
C116 C114 C119 N8 140.2(5) .
C115 C114 C119 N8 -89.0(6) .
N7 C114 C119 C118 140.6(5) .
C116 C114 C119 C118 -101.9(6) .
C115 C114 C119 C118 29.0(7) .
N7 C114 C119 C117 -90.3(5) .
C116 C114 C119 C117 27.2(7) .
C115 C114 C119 C117 158.1(5) .
O22 C69 C68 F47 -52.1(7) .
C70 C69 C68 F47 127.7(6) .
O22 C69 C68 F48 -173.0(5) .
C70 C69 C68 F48 6.8(8) .
O22 C69 C68 F46 66.1(7) .
C70 C69 C68 F46 -114.1(6) .
C8 C7 O2 Ho1 8.7(9) .
C6 C7 O2 Ho1 -172.0(4) .
O6 Ho1 O2 C7 -26.5(6) .
O33 Ho1 O2 C7 -92.4(5) 1_645
O3 Ho1 O2 C7 159.9(5) .
O5 Ho1 O2 C7 106.2(5) .
O1 Ho1 O2 C7 -9.9(5) .
O4 Ho1 O2 C7 -147.0(5) .
O7 Ho1 O2 C7 69.2(5) .
O13 C45 C44 C43 -2.1(9) .
C46 C45 C44 C43 178.0(5) .
O12 C43 C44 C45 0.1(9) .
C42 C43 C44 C45 -179.2(5) .
O8 N2 C31 C30 38.5(7) .
C25 N2 C31 C30 -148.8(5) .
O8 N2 C31 C29 -81.6(6) .
C25 N2 C31 C29 91.1(5) .
O8 N2 C31 C26 159.5(4) .
C25 N2 C31 C26 -27.7(6) .
O28 C92 C93 F55 -63.6(7) .
C91 C92 C93 F55 115.1(6) .
O28 C92 C93 F56 58.3(7) .
C91 C92 C93 F56 -122.9(6) .
O28 C92 C93 F57 175.0(5) .
C91 C92 C93 F57 -6.2(8) .
O12 C43 C42 F33 40.3(7) .
C44 C43 C42 F33 -140.3(5) .
O12 C43 C42 F32 162.8(5) .
C44 C43 C42 F32 -17.8(7) .
O12 C43 C42 F31 -80.3(6) .
C44 C43 C42 F31 99.1(6) .
O4 C2 C3 C4 -2.6(9) .
C1 C2 C3 C4 178.7(5) .
C50 O18 C49 C48 170.9(5) .
C19 C20 C21 C22 1.2(9) .
C23 C22 C21 C20 0.8(8) .
C25 C22 C21 C20 -178.4(5) .
C2 C3 C4 O3 -5.5(9) .
C2 C3 C4 C5 177.3(5) .
O13 C45 C46 F34 83.9(6) .
C44 C45 C46 F34 -96.2(7) .
O13 C45 C46 F36 -37.8(7) .
C44 C45 C46 F36 142.0(6) .
O13 C45 C46 F35 -156.0(5) .
C44 C45 C46 F35 23.8(7) .
C49 O18 C50 C55 -171.8(5) .
C49 O18 C50 C51 6.9(8) .
C52 C51 C50 O18 -177.5(5) .
C52 C51 C50 C55 1.1(8) .
C22 C23 C24 C19 0.7(8) .
O9 C19 C24 C23 -178.3(5) .
C20 C19 C24 C23 1.4(8) .
O2 C7 C6 F7 -87.6(7) .
C8 C7 C6 F7 91.8(7) .
O2 C7 C6 F9 152.4(5) .
C8 C7 C6 F9 -28.2(8) .
O2 C7 C6 F8 31.2(8) .
C8 C7 C6 F8 -149.4(6) .
C65 C64 O19 Cu1 -3.5(8) .
C63 C64 O19 Cu1 177.9(3) .
O20 Cu1 O19 C64 -5.0(4) .
O22 Cu1 O19 C64 159.7(4) .
O21 Cu1 O19 C64 -96.7(8) .
O17 Cu1 O19 C64 -110.1(4) .
O23 Cu1 O19 C64 70.9(4) .
O6 C14 C15 F13 -58.3(7) .
C13 C14 C15 F13 120.4(6) .
O6 C14 C15 F15 176.5(5) .
C13 C14 C15 F15 -4.8(8) .
O6 C14 C15 F14 58.6(6) .
C13 C14 C15 F14 -122.7(5) .
O28 C92 C91 C90 0.7(9) .
C93 C92 C91 C90 -178.0(5) .
O20 C66 C67 F37 41.1(7) .
C65 C66 C67 F37 -140.5(5) .
O20 C66 C67 F39 -77.9(6) .
C65 C66 C67 F39 100.5(6) .
O20 C66 C67 F38 162.7(5) .
C65 C66 C67 F38 -18.9(7) .
O5 C12 C11 F18 81.2(7) .
C13 C12 C11 F18 -96.4(7) .
O5 C12 C11 F17 -40.0(7) .
C13 C12 C11 F17 142.4(6) .
O5 C12 C11 F16 -158.5(5) .
C13 C12 C11 F16 24.0(8) .
C33 C34 C35 O11 -0.8(10) .
C33 C34 C35 C36 179.1(5) .
C92 C91 C90 O29 2.9(10) .
C92 C91 C90 C89 -177.3(5) .
C77 O25 C75 C74 171.7(5) .
O18 C49 C48 C47 121.9(7) .
O29 C90 C89 F58 -173.0(6) .
C91 C90 C89 F58 7.2(9) .
O29 C90 C89 F59 -52.5(8) .
C91 C90 C89 F59 127.7(6) .
O29 C90 C89 F60 64.7(7) .
C91 C90 C89 F60 -115.1(7) .
Ho3 O31 C102 C101 14.3(9) .
Ho3 O31 C102 C103 -163.3(3) .
C100 C101 C102 O31 1.8(9) .
C100 C101 C102 C103 179.3(5) .
F66 C103 C102 O31 75.4(6) .
F64 C103 C102 O31 -164.6(5) .
F65 C103 C102 O31 -42.7(7) .
F66 C103 C102 C101 -102.4(6) .
F64 C103 C102 C101 17.6(7) .
F65 C103 C102 C101 139.5(5) .
O5 C12 C13 C14 0.1(10) .
C11 C12 C13 C14 177.3(5) .
O6 C14 C13 C12 -6.0(10) .
C15 C14 C13 C12 175.5(5) .
O25 C75 C74 C73 126.3(7) .
O22 C69 C70 C71 4.0(10) .
C68 C69 C70 C71 -175.8(5) .
O21 C71 C70 C69 1.7(10) .
C72 C71 C70 C69 -177.8(6) .
C65 C66 O20 Cu1 -16.5(8) .
C67 C66 O20 Cu1 161.7(3) .
O22 Cu1 O20 C66 -86.8(7) .
O21 Cu1 O20 C66 -178.7(4) .
O19 Cu1 O20 C66 14.4(4) .
O17 Cu1 O20 C66 101.2(4) .
O23 Cu1 O20 C66 -82.2(4) .
O11 Ho2 O15 C38 157.1(5) .
O12 Ho2 O15 C38 -34.4(6) .
O16 Ho2 O15 C38 62.8(5) .
O14 Ho2 O15 C38 -9.7(5) .
O13 Ho2 O15 C38 113.8(5) .
O10 Ho2 O15 C38 -145.9(4) .
O8 Ho2 O15 C38 -88.3(5) .
C34 C35 O11 Ho2 -7.9(10) .
C36 C35 O11 Ho2 172.2(3) .
O12 Ho2 O11 C35 -26.3(6) .
O16 Ho2 O11 C35 -139.8(5) .
O14 Ho2 O11 C35 165.3(5) .
O13 Ho2 O11 C35 -65.8(5) .
O15 Ho2 O11 C35 143.6(5) .
O10 Ho2 O11 C35 11.8(5) .
O8 Ho2 O11 C35 80.4(5) .
C3 C4 O3 Ho1 -4.4(9) .
C5 C4 O3 Ho1 172.9(3) .
O6 Ho1 O3 C4 -23.1(6) .
O33 Ho1 O3 C4 81.0(5) 1_645
O5 Ho1 O3 C4 -63.5(5) .
O1 Ho1 O3 C4 166.6(4) .
O4 Ho1 O3 C4 12.3(5) .
O7 Ho1 O3 C4 -138.4(5) .
O2 Ho1 O3 C4 149.8(5) .
Ho1 O7 N1 C25 79.6(7) .
Ho1 O7 N1 C26 -112.3(5) .
N2 C25 N1 O7 -178.1(5) .
C22 C25 N1 O7 3.6(9) .
N2 C25 N1 C26 12.8(6) .
C22 C25 N1 C26 -165.5(5) .
C91 C92 O28 Ho3 -4.1(9) .
C93 C92 O28 Ho3 174.6(3) .
O30 Ho3 O28 C92 -14.4(6) .
O24 Ho3 O28 C92 -75.7(5) .
O27 Ho3 O28 C92 173.1(5) .
O26 Ho3 O28 C92 -131.0(5) .
O31 Ho3 O28 C92 126.5(5) .
O29 Ho3 O28 C92 3.1(5) .
O32 Ho3 O28 C92 74.1(5) .
C113 N7 O32 Ho3 90.6(6) .
C114 N7 O32 Ho3 -98.8(6) .
O30 Ho3 O32 N7 -97.9(5) .
O24 Ho3 O32 N7 155.8(4) .
O27 Ho3 O32 N7 41.7(5) .
O28 Ho3 O32 N7 112.4(5) .
O26 Ho3 O32 N7 -23.5(6) .
O31 Ho3 O32 N7 -28.0(5) .
O29 Ho3 O32 N7 -170.0(5) .
Ho3 O24 N6 C82 84.5(7) .
Ho3 O24 N6 C88 -108.7(6) .
N5 C82 N6 O24 178.4(5) .
C80 C82 N6 O24 -2.3(9) .
N5 C82 N6 C88 10.8(6) .
C80 C82 N6 C88 -169.9(6) .
C86 C88 N6 O24 -75.0(6) .
C87 C88 N6 O24 46.8(7) .
C85 C88 N6 O24 166.2(4) .
C86 C88 N6 C82 93.6(5) .
C87 C88 N6 C82 -144.6(5) .
C85 C88 N6 C82 -25.3(6) .
C56 N3 O16 Ho2 81.6(6) .
C57 N3 O16 Ho2 -110.2(5) .
O11 Ho2 O16 N3 54.2(5) .
O12 Ho2 O16 N3 -89.2(5) .
O14 Ho2 O16 N3 -157.1(5) .
O13 Ho2 O16 N3 -20.6(5) .
O15 Ho2 O16 N3 125.4(5) .
O10 Ho2 O16 N3 -4.5(6) .
O8 Ho2 O16 N3 167.8(4) .
C91 C90 O29 Ho3 -3.0(9) .
C89 C90 O29 Ho3 177.3(3) .
O30 Ho3 O29 C90 171.5(5) .
O24 Ho3 O29 C90 74.2(5) .
O27 Ho3 O29 C90 -16.4(6) .
O28 Ho3 O29 C90 0.3(5) .
O26 Ho3 O29 C90 121.7(5) .
O31 Ho3 O29 C90 -128.0(5) .
O32 Ho3 O29 C90 -81.9(5) .
Ho2 O15 C38 C39 4.0(9) .
Ho2 O15 C38 C37 -174.6(3) .
C40 C39 C38 O15 4.9(10) .
C40 C39 C38 C37 -176.5(5) .
F25 C37 C38 O15 -46.1(7) .
F27 C37 C38 O15 73.5(6) .
F26 C37 C38 O15 -166.1(5) .
F25 C37 C38 C39 135.2(6) .
F27 C37 C38 C39 -105.3(6) .
F26 C37 C38 C39 15.2(8) .
C112 C107 O34 C106 -175.9(5) .
C108 C107 O34 C106 3.9(8) .
C13 C12 O5 Ho1 11.0(9) .
C11 C12 O5 Ho1 -166.3(3) .
O6 Ho1 O5 C12 -11.0(5) .
O33 Ho1 O5 C12 50.2(6) 1_645
O3 Ho1 O5 C12 146.0(5) .
O1 Ho1 O5 C12 -65.3(5) .
O4 Ho1 O5 C12 71.3(5) .
O7 Ho1 O5 C12 -125.9(5) .
O2 Ho1 O5 C12 -162.2(5) .
O30 Ho3 O26 C95 139.8(5) .
O24 Ho3 O26 C95 -121.6(5) .
O27 Ho3 O26 C95 -12.6(5) .
O28 Ho3 O26 C95 -67.9(5) .
O31 Ho3 O26 C95 62.4(5) .
O29 Ho3 O26 C95 -169.0(5) .
O32 Ho3 O26 C95 58.0(6) .
O19 C64 C63 F40 -51.3(7) .
C65 C64 C63 F40 130.0(5) .
O19 C64 C63 F42 67.1(7) .
C65 C64 C63 F42 -111.6(6) .
O19 C64 C63 F41 -171.4(5) .
C65 C64 C63 F41 9.9(8) .
Ho2 O14 C40 C39 -11.5(9) .
Ho2 O14 C40 C41 170.3(3) .
C38 C39 C40 O14 -1.2(9) .
C38 C39 C40 C41 176.9(5) .
F30 C41 C40 O14 57.5(7) .
F28 C41 C40 O14 -62.2(6) .
F29 C41 C40 O14 179.0(5) .
F30 C41 C40 C39 -120.8(6) .
F28 C41 C40 C39 119.4(6) .
F29 C41 C40 C39 0.7(8) .
C53 C54 C55 C50 -0.3(8) .
O18 C50 C55 C54 176.9(5) .
C51 C50 C55 C54 -1.8(8) .
O17 N4 C60 C62 45.7(6) .
C56 N4 C60 C62 -142.8(5) .
O17 N4 C60 C61 -73.5(5) .
C56 N4 C60 C61 98.0(5) .
O17 N4 C60 C57 167.1(4) .
C56 N4 C60 C57 -21.4(5) .
N3 C57 C60 N4 25.4(5) .
C58 C57 C60 N4 143.9(4) .
C59 C57 C60 N4 -85.7(5) .
N3 C57 C60 C62 142.5(5) .
C58 C57 C60 C62 -99.0(6) .
C59 C57 C60 C62 31.4(7) .
N3 C57 C60 C61 -87.6(5) .
C58 C57 C60 C61 30.9(7) .
C59 C57 C60 C61 161.3(5) .
C77 C76 C81 C80 -0.7(9) .
C79 C80 C81 C76 -0.1(8) .
C82 C80 C81 C76 177.7(5) .
O4 C2 C1 F6 53.2(7) .
C3 C2 C1 F6 -127.9(6) .
O4 C2 C1 F5 -67.3(7) .
C3 C2 C1 F5 111.6(6) .
O4 C2 C1 F4 174.2(5) .
C3 C2 C1 F4 -7.0(7) .
Ho3 O27 C97 C96 -8.6(9) .
Ho3 O27 C97 C98 168.1(3) .
C95 C96 C97 O27 -0.6(10) .
C95 C96 C97 C98 -177.1(5) .
C80 C79 C78 C77 2.0(9) .
O25 C77 C78 C79 178.9(5) .
C76 C77 C78 C79 -2.7(9) .
C108 C109 C110 C111 -2.3(8) .
C108 C109 C110 C113 176.3(5) .
C112 C111 C110 C109 2.3(8) .
C112 C111 C110 C113 -176.3(5) .
N7 C113 C110 C109 -147.4(6) .
N8 C113 C110 C109 30.2(8) .
N7 C113 C110 C111 31.1(9) .
N8 C113 C110 C111 -151.2(5) .
Ho3 O26 C95 C96 11.1(9) .
Ho3 O26 C95 C94 -165.6(4) .
C97 C96 C95 O26 -0.9(10) .
C97 C96 C95 C94 175.7(5) .
F50 C94 C95 O26 -43.3(7) .
F51 C94 C95 O26 78.7(7) .
F49 C94 C95 O26 -163.1(5) .
F50 C94 C95 C96 139.6(6) .
F51 C94 C95 C96 -98.4(7) .
F49 C94 C95 C96 19.8(8) .
C110 C109 C108 C107 0.8(8) .
O34 C107 C108 C109 -178.9(5) .
C112 C107 C108 C109 0.8(8) .
Ho3 O30 C100 C101 -21.9(9) .
Ho3 O30 C100 C99 159.2(3) .
C102 C101 C100 O30 2.2(9) .
C102 C101 C100 C99 -179.0(5) .
F61 C99 C100 O30 -53.9(7) .
F63 C99 C100 O30 67.2(6) .
F62 C99 C100 O30 -173.8(5) .
F61 C99 C100 C101 127.1(6) .
F63 C99 C100 C101 -111.8(6) .
F62 C99 C100 C101 7.2(7) .
O10 C33 C32 F19 -43.3(7) .
C34 C33 C32 F19 137.9(5) .
O10 C33 C32 F20 75.5(6) .
C34 C33 C32 F20 -103.4(6) .
O10 C33 C32 F21 -163.9(5) .
C34 C33 C32 F21 17.3(7) .
O23 N5 C85 C84 -78.7(6) .
C82 N5 C85 C84 94.7(5) .
O23 N5 C85 C83 42.1(7) .
C82 N5 C85 C83 -144.5(5) .
O23 N5 C85 C88 161.4(5) .
C82 N5 C85 C88 -25.2(6) .
N6 C88 C85 N5 27.5(5) .
C86 C88 C85 N5 -85.0(6) .
C87 C88 C85 N5 143.6(5) .
N6 C88 C85 C84 -86.6(6) .
C86 C88 C85 C84 160.9(5) .
C87 C88 C85 C84 29.4(7) .
N6 C88 C85 C83 144.3(5) .
C86 C88 C85 C83 31.8(7) .
C87 C88 C85 C83 -99.6(6) .
O2 C7 C8 C9 1.2(10) .
C6 C7 C8 C9 -178.2(5) .
C107 O34 C106 C105 73.4(6) .
C104 C105 C106 O34 -132.8(7) .
O11 C35 C36 F23 -71.3(6) .
C34 C35 C36 F23 108.9(6) .
O11 C35 C36 F22 167.8(5) .
C34 C35 C36 F22 -12.1(8) .
O11 C35 C36 F24 47.7(7) .
C34 C35 C36 F24 -132.2(5) .
O7 N1 C26 C27 -79.0(6) .
C25 N1 C26 C27 90.7(5) .
O7 N1 C26 C28 41.5(7) .
C25 N1 C26 C28 -148.8(5) .
O7 N1 C26 C31 161.4(4) .
C25 N1 C26 C31 -28.9(6) .
N2 C31 C26 N1 30.8(5) .
C30 C31 C26 N1 149.9(5) .
C29 C31 C26 N1 -82.1(6) .
N2 C31 C26 C27 -83.1(5) .
C30 C31 C26 C27 36.0(7) .
C29 C31 C26 C27 164.0(5) .
N2 C31 C26 C28 148.6(5) .
C30 C31 C26 C28 -92.3(6) .
C29 C31 C26 C28 35.7(7) .
O27 C97 C98 F54 -69.5(7) .
C96 C97 C98 F54 107.4(6) .
O27 C97 C98 F53 49.2(7) .
C96 C97 C98 F53 -133.9(5) .
O27 C97 C98 F52 170.2(5) .
C96 C97 C98 F52 -12.9(8) .
Ho1 O1 C9 C8 -1.8(9) .
Ho1 O1 C9 C10 178.7(4) .
C7 C8 C9 O1 -4.6(10) .
C7 C8 C9 C10 174.9(5) .
F12 C10 C9 O1 -61.2(7) .
F10 C10 C9 O1 56.7(7) .
F11 C10 C9 O1 177.0(5) .
F12 C10 C9 C8 119.2(6) .
F10 C10 C9 C8 -122.9(6) .
F11 C10 C9 C8 -2.5(8) .
O3 C4 C5 F1 35.3(7) .
C3 C4 C5 F1 -147.1(5) .
O3 C4 C5 F2 -85.1(6) .
C3 C4 C5 F2 92.5(6) .
O3 C4 C5 F3 156.1(5) .
C3 C4 C5 F3 -26.3(7) .
O9 C18 C17 C16 -127.4(7) .
