#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:23:32 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305423 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/42/7064298.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_7064298
loop_
_publ_author_name
'Princík, Dávid'
'Zeleňák, Vladimír'
'Gyepes, Róbert'
'Čižmár, Erik'
'Zeleňáková, Adriána'
'Zelenková, Gabriela'
'Elečko, Ján'
_publ_section_title
;
 Structure, spectral, thermal, and magnetic properties, and hydrolytic
 stability of three novel fluorinated MOFs based on Ho(iii), Dy(iii), and
 Yb(iii) ions
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5334
_journal_page_last               5352
_journal_paper_doi               10.1039/D5NJ04235F
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C55.42 H33.58 F18 Ho2 N2 O14 [+ solvent]'
_chemical_formula_sum            'C60.6 H46.7 F18 Ho2 N3.5 O15.5'
_chemical_formula_weight         1743.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2026-02-18 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.603(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9849(17)
_cell_length_b                   14.7321(13)
_cell_length_c                   31.121(3)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      79.1072
_cell_measurement_theta_min      2.4564
_cell_measurement_wavelength     1.54178
_cell_volume                     8242.4(13)
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_collection       'Bruker Instrument Service v8.5.0.27 Release'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.391
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            121248
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.670
_diffrn_reflns_theta_min         2.458
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.1
_diffrn_source_target            Cu
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.327
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       prism
_exptl_crystal_F_000             3419
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         17662
_refine_ls_number_restraints     1873
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0769P)²+15.2203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15020
_reflns_number_total             17662
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj04235f2.cif
_cod_data_source_block           dp_1251_ho5l_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7064298--7064299.cif.
;
_cod_original_cell_volume        8242.5(13)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C60.60 H46.70 F18 Ho2 N3.50 O15.50'
_cod_database_code               7064298
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.346
_shelx_estimated_absorpt_t_max   0.707
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.09128(2) 0.03419(2) 0.47055(2) 0.03711(9) Uani 1 1 d . . . . .
Ho2 Ho 0.30742(2) 0.03588(2) 0.41499(2) 0.05229(10) Uani 1 1 d . . . . .
C1A C 0.1845(3) 0.2978(2) 0.44820(17) 0.0395(12) Uani 0.557(5) 1 d DG U P A 1
C2A C 0.2175(3) 0.3742(3) 0.43074(18) 0.0464(14) Uani 0.557(5) 1 d DG U P A 1
C3A C 0.1950(4) 0.4603(2) 0.4431(2) 0.0501(16) Uani 0.557(5) 1 d G U P A 1
H3A H 0.217525 0.512533 0.431203 0.060 Uiso 0.557(5) 1 calc R U P A 1
C4A C 0.1395(4) 0.47008(19) 0.4730(3) 0.044(2) Uani 0.557(5) 1 d DG U P A 1
C5A C 0.1065(3) 0.3937(3) 0.4904(2) 0.0480(8) Uani 0.557(5) 1 d G U P A 1
H5A H 0.068523 0.400355 0.510840 0.058 Uiso 0.557(5) 1 calc R U P A 1
C6A C 0.1290(2) 0.3075(2) 0.47805(11) 0.0489(8) Uani 1 1 d G U . . .
H6A H 0.106412 0.255324 0.489981 0.059 Uiso 0.557(5) 1 calc R U P A 1
H6AA H 0.111925 0.256563 0.493670 0.059 Uiso 0.443(5) 1 calc R U P A 2
C8A C 0.2803(4) 0.3669(4) 0.4007(2) 0.085(2) Uani 0.557(5) 1 d D U P A 1
F1A F 0.2908(5) 0.4464(4) 0.3812(3) 0.121(3) Uani 0.557(5) 1 d D U P A 1
F2A F 0.2657(4) 0.3077(3) 0.36875(17) 0.0770(17) Uani 0.557(5) 1 d D U P A 1
F3A F 0.3446(3) 0.3444(5) 0.4207(2) 0.106(2) Uani 0.557(5) 1 d D U P A 1
C7 C 0.2000(2) 0.1997(3) 0.43431(12) 0.0468(8) Uani 1 1 d D . . . .
O1 O 0.14767(15) 0.14261(17) 0.43160(8) 0.0494(6) Uani 1 1 d . . . . .
O2 O 0.26689(15) 0.18232(19) 0.42985(9) 0.0541(6) Uani 1 1 d . . . . .
C12A C 0.1125(5) 0.5631(4) 0.4859(4) 0.0459(9) Uani 0.557(5) 1 d DG U P A 1
C11A C 0.0961(5) 0.5821(5) 0.5283(4) 0.0439(17) Uani 0.557(5) 1 d G U P A 1
H11A H 0.097108 0.534865 0.549113 0.053 Uiso 0.557(5) 1 calc R U P A 1
C10A C 0.0783(5) 0.6701(6) 0.5404(3) 0.0400(16) Uani 0.557(5) 1 d DG U P A 1
C9A C 0.0768(5) 0.7392(3) 0.5099(4) 0.0432(8) Uani 0.557(5) 1 d DG U P A 1
C14A C 0.0932(5) 0.7203(5) 0.4675(4) 0.0448(17) Uani 0.557(5) 1 d G U P A 1
H14A H 0.092186 0.767528 0.446683 0.054 Uiso 0.557(5) 1 calc R U P A 1
C13A C 0.1110(5) 0.6323(7) 0.4554(3) 0.0491(19) Uani 0.557(5) 1 d G U P A 1
H13A H 0.122169 0.619308 0.426420 0.059 Uiso 0.557(5) 1 calc R U P A 1
C15A C 0.0593(2) 0.8391(2) 0.51835(12) 0.0450(8) Uani 1 1 d D . . . .
O3 O 0.10360(15) 0.89600(16) 0.50427(9) 0.0490(6) Uani 1 1 d . . . . .
O4 O -0.00061(14) 0.85380(16) 0.53697(8) 0.0470(6) Uani 1 1 d . . . . .
C16A C 0.0664(6) 0.6895(9) 0.5872(3) 0.057(2) Uani 0.557(5) 1 d D U P A 1
F4A F 0.0980(7) 0.7678(9) 0.6007(5) 0.060(2) Uani 0.557(5) 1 d D U P A 1
F5A F -0.0065(5) 0.6942(12) 0.5954(5) 0.068(2) Uani 0.557(5) 1 d D U P A 1
F6A F 0.0943(6) 0.6234(10) 0.6125(5) 0.069(2) Uani 0.557(5) 1 d D U P A 1
C17 C 0.2746(2) 0.0320(3) 0.55283(12) 0.0461(8) Uani 1 1 d . . . . .
C18 C 0.3071(2) 0.0980(3) 0.58013(12) 0.0490(8) Uani 1 1 d . . . . .
C19 C 0.3084(2) 0.0865(3) 0.62435(12) 0.0507(9) Uani 1 1 d . . . . .
H19 H 0.329530 0.132335 0.642317 0.061 Uiso 1 1 calc R U . . .
C20 C 0.2788(2) 0.0081(3) 0.64297(11) 0.0466(8) Uani 1 1 d D . . . .
C21 C 0.2442(2) -0.0558(3) 0.61569(13) 0.0516(9) Uani 1 1 d . . . . .
H21 H 0.221926 -0.108331 0.627505 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2422(2) -0.0427(3) 0.57130(13) 0.0505(9) Uani 1 1 d . . . . .
H22 H 0.217888 -0.086279 0.553348 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2791(2) 0.0351(2) 0.50486(12) 0.0466(8) Uani 1 1 d . . . . .
O5 O 0.22397(14) 0.01362(17) 0.48093(8) 0.0452(5) Uani 1 1 d . . . . .
O6 O 0.34069(15) 0.0540(2) 0.48935(9) 0.0543(7) Uani 1 1 d . . . . .
C24 C 0.3421(3) 0.1829(3) 0.56270(14) 0.0635(11) Uani 1 1 d . . . . .
F7 F 0.30399(16) 0.21803(17) 0.52945(7) 0.0653(6) Uani 1 1 d . . . . .
F8 F 0.41225(16) 0.1698(2) 0.55061(9) 0.0775(8) Uani 1 1 d . . . . .
F9 F 0.3454(2) 0.24842(19) 0.59301(8) 0.0811(9) Uani 1 1 d . . . . .
C28A C 0.2851(9) -0.0082(13) 0.6904(2) 0.0474(8) Uani 0.420(14) 1 d DG U P B 1
C27A C 0.2826(7) -0.0944(11) 0.7085(4) 0.052(2) Uani 0.420(14) 1 d G U P B 1
H27A H 0.275679 -0.146085 0.690621 0.062 Uiso 0.420(14) 1 calc R U P B 1
C26A C 0.2903(6) -0.1048(9) 0.7528(4) 0.056(2) Uani 0.420(14) 1 d DG U P B 1
C25A C 0.3005(7) -0.0292(11) 0.7790(2) 0.054(2) Uani 0.420(14) 1 d DG U P B 1
C30A C 0.3029(9) 0.0570(9) 0.7609(4) 0.0515(11) Uani 0.420(14) 1 d G U P B 1
H30A H 0.309854 0.108717 0.778785 0.062 Uiso 0.420(14) 1 calc R U P B 1
C29A C 0.2952(10) 0.0675(10) 0.7166(5) 0.0489(11) Uani 0.420(14) 1 d G U P B 1
H29A H 0.296879 0.126374 0.704229 0.059 Uiso 0.420(14) 1 calc R U P B 1
C31A C 0.3076(10) -0.0481(17) 0.8271(3) 0.058(2) Uani 0.420(14) 1 d D U P B 1
O7A O 0.3567(13) 0.0028(14) 0.8450(8) 0.060(3) Uani 0.420(14) 1 d D U P B 1
O8A O 0.2641(8) -0.0965(13) 0.8494(6) 0.052(2) Uani 0.420(14) 1 d D U P B 1
C32A C 0.2863(10) -0.2051(10) 0.7635(5) 0.116(4) Uani 0.420(14) 1 d D U P B 1
F10A F 0.3415(12) -0.2282(11) 0.7916(5) 0.116(4) Uani 0.420(14) 1 d D U P B 1
F11A F 0.2979(13) -0.2642(8) 0.7312(4) 0.125(4) Uani 0.420(14) 1 d D U P B 1
F12A F 0.2225(10) -0.2256(10) 0.7822(5) 0.115(4) Uani 0.420(14) 1 d D U P B 1
C33A C 0.1293(4) -0.0621(6) 0.33230(13) 0.0430(8) Uani 0.443(5) 1 d DG U P C 1
C34A C 0.1162(3) -0.1455(5) 0.3126(2) 0.0394(16) Uani 0.443(5) 1 d DG U P C 1
C35A C 0.1028(4) -0.1498(5) 0.2684(2) 0.0376(16) Uani 0.443(5) 1 d G U P C 1
H35A H 0.093832 -0.206720 0.254912 0.045 Uiso 0.443(5) 1 calc R U P C 1
C36A C 0.1023(4) -0.0707(6) 0.24401(13) 0.0411(8) Uani 0.443(5) 1 d DG U P C 1
C37A C 0.1154(4) 0.0126(5) 0.2638(2) 0.0426(18) Uani 0.443(5) 1 d G U P C 1
H37A H 0.115078 0.066622 0.247073 0.051 Uiso 0.443(5) 1 calc R U P C 1
C38A C 0.1289(4) 0.0169(5) 0.3079(2) 0.0456(19) Uani 0.443(5) 1 d G U P C 1
H38A H 0.137792 0.073873 0.321397 0.055 Uiso 0.443(5) 1 calc R U P C 1
C39A C 0.1487(2) -0.0549(3) 0.38050(12) 0.0477(8) Uani 1 1 d D . . . .
O9 O 0.09742(17) -0.03733(19) 0.40558(9) 0.0567(7) Uani 1 1 d . . . . .
O10 O 0.21465(17) -0.0592(2) 0.39122(9) 0.0671(8) Uani 1 1 d . . . . .
C40A C 0.1166(5) -0.2332(6) 0.3382(2) 0.0710(16) Uani 0.443(5) 1 d D U P C 1
F13A F 0.0585(5) -0.2393(6) 0.3629(3) 0.106(3) Uani 0.443(5) 1 d D U P C 1
F14A F 0.1073(7) -0.3057(6) 0.3142(3) 0.088(3) Uani 0.443(5) 1 d D U P C 1
F15A F 0.1688(6) -0.2386(11) 0.3691(4) 0.093(3) Uani 0.443(5) 1 d D U P C 1
C41 C 0.08043(19) -0.0898(2) 0.10514(10) 0.0380(7) Uani 1 1 d . . . . .
C42 C 0.1031(2) -0.1660(2) 0.12877(11) 0.0417(7) Uani 1 1 d . . . . .
C43 C 0.1103(2) -0.1601(2) 0.17363(11) 0.0450(8) Uani 1 1 d . . . . .
H43 H 0.125932 -0.212204 0.189402 0.054 Uiso 1 1 calc R U . . .
C44 C 0.09543(19) -0.0809(2) 0.19577(11) 0.0402(7) Uani 1 1 d D . . . .
C45 C 0.0724(2) -0.0055(3) 0.17154(12) 0.0464(8) Uani 1 1 d . . . . .
H45 H 0.061873 0.049927 0.185732 0.056 Uiso 1 1 calc R U . . .
C46 C 0.0647(2) -0.0104(2) 0.12732(12) 0.0455(8) Uani 1 1 d . . . . .
H46 H 0.048219 0.041623 0.111706 0.055 Uiso 1 1 calc R U . . .
C47 C 0.07584(19) -0.0854(2) 0.05720(10) 0.0379(7) Uani 1 1 d . . . . .
O11 O 0.02255(14) -0.04062(15) 0.03922(8) 0.0423(5) Uani 1 1 d . . . . .
O12 O 0.12543(13) -0.11938(15) 0.03468(7) 0.0401(5) Uani 1 1 d . . . . .
C48 C 0.1180(3) -0.2554(3) 0.10813(12) 0.0539(10) Uani 1 1 d . . . . .
F16 F 0.06820(15) -0.27438(14) 0.07635(7) 0.0564(6) Uani 1 1 d . . . . .
F17 F 0.18507(16) -0.26180(18) 0.09152(8) 0.0683(7) Uani 1 1 d . . . . .
F18 F 0.1134(2) -0.32388(16) 0.13636(8) 0.0838(10) Uani 1 1 d . . . . .
C28B C 0.2874(6) -0.0050(9) 0.69065(16) 0.0474(8) Uani 0.580(14) 1 d DG U P B 2
C27B C 0.2993(5) -0.0931(8) 0.7053(3) 0.0535(18) Uani 0.580(14) 1 d G U P B 2
H27B H 0.300284 -0.141978 0.685355 0.064 Uiso 0.580(14) 1 calc R U P B 2
C26B C 0.3097(4) -0.1097(6) 0.7490(3) 0.0587(18) Uani 0.580(14) 1 d DG U P B 2
C25B C 0.3083(5) -0.0383(8) 0.77808(15) 0.0555(18) Uani 0.580(14) 1 d DG U P B 2
C30B C 0.2964(6) 0.0499(7) 0.7635(3) 0.0515(11) Uani 0.580(14) 1 d G U P B 2
H30B H 0.295393 0.098721 0.783374 0.062 Uiso 0.580(14) 1 calc R U P B 2
C29B C 0.2860(7) 0.0665(7) 0.7198(3) 0.0489(11) Uani 0.580(14) 1 d G U P B 2
H29B H 0.277850 0.126718 0.709776 0.059 Uiso 0.580(14) 1 calc R U P B 2
C31B C 0.3169(8) -0.0361(11) 0.8269(3) 0.062(2) Uani 0.580(14) 1 d D U P B 2
O7B O 0.3514(9) 0.0243(9) 0.8487(6) 0.059(2) Uani 0.580(14) 1 d D U P B 2
O8B O 0.2836(7) -0.1018(10) 0.8454(5) 0.066(2) Uani 0.580(14) 1 d D U P B 2
C32B C 0.3234(7) -0.2040(7) 0.7668(3) 0.109(3) Uani 0.580(14) 1 d D U P B 2
F10B F 0.3746(8) -0.2044(8) 0.7993(4) 0.116(3) Uani 0.580(14) 1 d D U P B 2
F11B F 0.3532(9) -0.2531(6) 0.7351(3) 0.125(4) Uani 0.580(14) 1 d D U P B 2
F12B F 0.2638(9) -0.2494(6) 0.7800(3) 0.114(3) Uani 0.580(14) 1 d D U P B 2
C33B C 0.1280(3) -0.0716(5) 0.33318(11) 0.0430(8) Uani 0.557(5) 1 d DG U P C 2
C34B C 0.1413(3) -0.1523(4) 0.31155(18) 0.0474(15) Uani 0.557(5) 1 d DG U P C 2
C35B C 0.1301(3) -0.1569(4) 0.26723(18) 0.0475(16) Uani 0.557(5) 1 d G U P C 2
H35B H 0.139156 -0.212061 0.252448 0.057 Uiso 0.557(5) 1 calc R U P C 2
C36B C 0.1057(3) -0.0808(5) 0.24454(11) 0.0411(8) Uani 0.557(5) 1 d DG U P C 2
C37B C 0.0924(3) -0.0001(4) 0.26616(18) 0.0489(17) Uani 0.557(5) 1 d G U P C 2
H37B H 0.075688 0.051919 0.250653 0.059 Uiso 0.557(5) 1 calc R U P C 2
C38B C 0.1036(3) 0.0045(4) 0.31049(19) 0.0465(16) Uani 0.557(5) 1 d G U P C 2
H38B H 0.094509 0.059625 0.325267 0.056 Uiso 0.557(5) 1 calc R U P C 2
C40B C 0.1684(4) -0.2361(5) 0.3361(2) 0.0710(16) Uani 0.557(5) 1 d D U P C 2
F13B F 0.1379(6) -0.2401(7) 0.3746(2) 0.090(3) Uani 0.557(5) 1 d D U P C 2
F14B F 0.1519(6) -0.3090(5) 0.3144(3) 0.091(2) Uani 0.557(5) 1 d D U P C 2
F15B F 0.2408(4) -0.2372(4) 0.33893(18) 0.105(2) Uani 0.557(5) 1 d D U P C 2
C1B C 0.1711(6) 0.2950(5) 0.4418(3) 0.0395(12) Uani 0.443(5) 1 d D U P A 2
C5B C 0.1117(7) 0.3957(6) 0.4915(4) 0.0480(8) Uani 0.443(5) 1 d . U P A 2
H5B H 0.087447 0.403530 0.517999 0.058 Uiso 0.443(5) 1 calc R U P A 2
C4B C 0.1283(8) 0.4698(5) 0.4681(4) 0.0421(19) Uani 0.443(5) 1 d D U P A 2
C3B C 0.1664(6) 0.4566(7) 0.4298(4) 0.0500(19) Uani 0.443(5) 1 d . U P A 2
H3B H 0.178399 0.508102 0.412967 0.060 Uiso 0.443(5) 1 calc R U P A 2
C2B C 0.1869(6) 0.3725(7) 0.4158(3) 0.0507(18) Uani 0.443(5) 1 d D U P A 2
C8B C 0.2248(6) 0.3631(6) 0.3737(3) 0.092(3) Uani 0.443(5) 1 d D U P A 2
F1B F 0.2113(7) 0.4355(6) 0.3488(3) 0.128(3) Uani 0.443(5) 1 d D U P A 2
F2B F 0.2027(6) 0.2882(5) 0.3527(2) 0.106(3) Uani 0.443(5) 1 d D U P A 2
F3B F 0.2989(5) 0.3596(8) 0.3775(4) 0.124(3) Uani 0.443(5) 1 d D U P A 2
C12B C 0.1108(6) 0.5652(5) 0.4820(5) 0.0459(9) Uani 0.443(5) 1 d DG U P A 2
C11B C 0.1136(6) 0.5875(6) 0.5254(4) 0.045(2) Uani 0.443(5) 1 d G U P A 2
H11B H 0.126156 0.542541 0.546265 0.054 Uiso 0.443(5) 1 calc R U P A 2
C10B C 0.0979(6) 0.6756(8) 0.5384(4) 0.047(2) Uani 0.443(5) 1 d DG U P A 2
C9B C 0.0795(7) 0.7414(5) 0.5079(5) 0.0432(8) Uani 0.443(5) 1 d DG U P A 2
C14B C 0.0767(7) 0.7191(7) 0.4645(5) 0.046(2) Uani 0.443(5) 1 d G U P A 2
H14B H 0.064128 0.764130 0.443641 0.055 Uiso 0.443(5) 1 calc R U P A 2
C13B C 0.0924(6) 0.6311(9) 0.4515(4) 0.044(2) Uani 0.443(5) 1 d G U P A 2
H13B H 0.090487 0.615825 0.421864 0.053 Uiso 0.443(5) 1 calc R U P A 2
C16B C 0.0876(9) 0.6955(13) 0.5853(4) 0.074(3) Uani 0.443(5) 1 d D U P A 2
F4B F 0.1190(10) 0.7759(13) 0.5955(7) 0.075(4) Uani 0.443(5) 1 d D U P A 2
F5B F 0.0174(8) 0.6974(16) 0.5991(7) 0.083(4) Uani 0.443(5) 1 d D U P A 2
F6B F 0.1230(8) 0.6335(12) 0.6099(6) 0.081(4) Uani 0.443(5) 1 d D U P A 2
C3 C 0.5026(7) 0.0290(9) 0.4711(5) 0.118(4) Uani 0.418(3) 1 d G U P D 2
C4 C 0.4783(5) 0.0959(6) 0.4361(3) 0.111(3) Uani 0.418(3) 1 d G U P D 2
O7 O 0.4165(6) 0.0904(10) 0.4190(4) 0.057(2) Uani 0.418(3) 1 d G . P D 2
N1 N 0.5283(4) 0.1618(6) 0.4248(3) 0.114(3) Uani 0.418(3) 1 d G U P D 2
C6 C 0.5071(6) 0.2269(9) 0.3915(5) 0.125(6) Uani 0.418(3) 1 d G U P D 2
H6B H 0.548292 0.269117 0.387058 0.188 Uiso 0.418(3) 1 calc R U P D 2
H6C H 0.495436 0.194600 0.364577 0.188 Uiso 0.418(3) 1 calc R U P D 2
H6D H 0.463228 0.260833 0.400320 0.188 Uiso 0.418(3) 1 calc R U P D 2
C5 C 0.6027(5) 0.1730(9) 0.4434(5) 0.118(4) Uani 0.418(3) 1 d G U P D 2
H5C H 0.626997 0.224690 0.429850 0.176 Uiso 0.418(3) 1 calc R U P D 2
H5D H 0.599487 0.184024 0.474363 0.176 Uiso 0.418(3) 1 calc R U P D 2
H5E H 0.631710 0.117782 0.438628 0.176 Uiso 0.418(3) 1 calc R U P D 2
O8 O 0.4214(9) 0.1035(14) 0.4120(6) 0.057(2) Uani 0.262(3) 1 d G . P D 3
C1 C 0.4442(7) 0.1607(11) 0.4373(6) 0.111(3) Uani 0.262(3) 1 d G U P D 3
H1 H 0.409693 0.205453 0.446015 0.133 Uiso 0.262(3) 1 calc R U P D 3
N4 N 0.5146(7) 0.1663(10) 0.4544(5) 0.113(3) Uani 0.262(3) 1 d G U P D 3
C2 C 0.5708(8) 0.1005(16) 0.4428(10) 0.124(4) Uani 0.262(3) 1 d G U P D 3
H2A H 0.617844 0.114859 0.458024 0.186 Uiso 0.262(3) 1 calc R U P D 3
H2B H 0.554568 0.039525 0.450964 0.186 Uiso 0.262(3) 1 calc R U P D 3
H2C H 0.577973 0.102724 0.411764 0.186 Uiso 0.262(3) 1 calc R U P D 3
C8 C 0.5364(12) 0.2374(15) 0.4845(8) 0.116(5) Uani 0.262(3) 1 d G U P D 3
H8A H 0.588861 0.229871 0.493000 0.174 Uiso 0.262(3) 1 calc R U P D 3
H8B H 0.529137 0.296746 0.470779 0.174 Uiso 0.262(3) 1 calc R U P D 3
H8C H 0.505737 0.233527 0.509973 0.174 Uiso 0.262(3) 1 calc R U P D 3
O13 O 0.4234(10) 0.1114(14) 0.4086(6) 0.057(2) Uani 0.320(3) 1 d G . P D 1
C9 C 0.4821(9) 0.1171(10) 0.4288(5) 0.113(3) Uani 0.320(3) 1 d G U P D 1
H9 H 0.515235 0.067101 0.427087 0.136 Uiso 0.320(3) 1 calc R U P D 1
N2 N 0.5047(7) 0.1886(10) 0.4537(5) 0.113(3) Uani 0.320(3) 1 d G U P D 1
C10 C 0.4573(10) 0.2678(12) 0.4581(8) 0.126(5) Uani 0.320(3) 1 d G U P D 1
H10A H 0.482174 0.312230 0.476987 0.188 Uiso 0.320(3) 1 calc R U P D 1
H10B H 0.447650 0.295054 0.429734 0.188 Uiso 0.320(3) 1 calc R U P D 1
H10C H 0.410067 0.249544 0.470464 0.188 Uiso 0.320(3) 1 calc R U P D 1
C11 C 0.5760(9) 0.1889(15) 0.4766(8) 0.122(5) Uani 0.320(3) 1 d G U P D 1
H11C H 0.581945 0.245913 0.492516 0.182 Uiso 0.320(3) 1 calc R U P D 1
H11D H 0.578374 0.137738 0.496677 0.182 Uiso 0.320(3) 1 calc R U P D 1
H11E H 0.615971 0.183237 0.455949 0.182 Uiso 0.320(3) 1 calc R U P D 1
C12 C 0.2692(4) -0.2215(5) 0.4579(3) 0.081(3) Uani 0.617(7) 1 d G U P D 2
H12A H 0.263825 -0.286945 0.453056 0.122 Uiso 0.617(7) 1 calc R U P D 2
H12B H 0.277834 -0.210052 0.488693 0.122 Uiso 0.617(7) 1 calc R U P D 2
H12C H 0.223738 -0.190391 0.448055 0.122 Uiso 0.617(7) 1 calc R U P D 2
C13 C 0.3350(3) -0.1861(3) 0.4331(2) 0.0777(19) Uani 0.617(7) 1 d G U P D 2
O15 O 0.3518(5) -0.1058(3) 0.4346(4) 0.0595(11) Uani 0.617(7) 1 d G U P D 2
N5 N 0.3739(3) -0.2476(4) 0.4092(2) 0.090(2) Uani 0.617(7) 1 d G U P D 2
C14 C 0.4371(4) -0.2162(6) 0.3850(3) 0.109(4) Uani 0.617(7) 1 d G U P D 2
H14C H 0.458908 -0.267553 0.369796 0.163 Uiso 0.617(7) 1 calc R U P D 2
H14D H 0.420439 -0.170162 0.364178 0.163 Uiso 0.617(7) 1 calc R U P D 2
H14E H 0.474534 -0.189819 0.404816 0.163 Uiso 0.617(7) 1 calc R U P D 2
C15 C 0.3576(5) -0.3439(4) 0.4057(4) 0.121(4) Uani 0.617(7) 1 d G U P D 2
H15A H 0.393436 -0.372679 0.386815 0.181 Uiso 0.617(7) 1 calc R U P D 2
H15B H 0.361271 -0.371821 0.434242 0.181 Uiso 0.617(7) 1 calc R U P D 2
H15C H 0.307176 -0.352164 0.393604 0.181 Uiso 0.617(7) 1 calc R U P D 2
C16 C 0.4221(9) -0.1991(9) 0.3860(6) 0.098(4) Uani 0.383(7) 1 d G U P D 1
H16A H 0.418151 -0.264269 0.380142 0.147 Uiso 0.383(7) 1 calc R U P D 1
H16B H 0.409027 -0.164962 0.359831 0.147 Uiso 0.383(7) 1 calc R U P D 1
H16C H 0.473190 -0.184394 0.395304 0.147 Uiso 0.383(7) 1 calc R U P D 1
C1C C 0.3690(5) -0.1735(6) 0.4214(4) 0.081(2) Uani 0.383(7) 1 d G U P D 1
O14 O 0.3649(8) -0.0951(6) 0.4338(6) 0.0595(11) Uani 0.383(7) 1 d G U P D 1
N3 N 0.3267(5) -0.2417(5) 0.4384(3) 0.089(3) Uani 0.383(7) 1 d G U P D 1
C1D C 0.2754(8) -0.2198(9) 0.4722(5) 0.095(5) Uani 0.383(7) 1 d G U P D 1
H1DA H 0.249428 -0.275007 0.480986 0.142 Uiso 0.383(7) 1 calc R U P D 1
H1DB H 0.303165 -0.194537 0.497007 0.142 Uiso 0.383(7) 1 calc R U P D 1
H1DC H 0.238993 -0.175109 0.461539 0.142 Uiso 0.383(7) 1 calc R U P D 1
C1E C 0.3282(9) -0.3364(6) 0.4255(5) 0.109(5) Uani 0.383(7) 1 d G U P D 1
H1EA H 0.292965 -0.370981 0.442485 0.164 Uiso 0.383(7) 1 calc R U P D 1
H1EB H 0.314295 -0.341290 0.394925 0.164 Uiso 0.383(7) 1 calc R U P D 1
H1EC H 0.378461 -0.360705 0.430399 0.164 Uiso 0.383(7) 1 calc R U P D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
O1 Ho1 O9 79.51(10) . . ?
O1 Ho1 O3 146.22(10) . 1_545 ?
O9 Ho1 O3 89.38(10) . 1_545 ?
O1 Ho1 O4 76.63(9) . 3_566 ?
O9 Ho1 O4 106.80(10) . 3_566 ?
O3 Ho1 O4 137.09(9) 1_545 3_566 ?
O1 Ho1 O11 131.86(9) . 2 ?
O9 Ho1 O11 74.41(10) . 2 ?
O3 Ho1 O11 73.42(9) 1_545 2 ?
O4 Ho1 O11 73.29(9) 3_566 2 ?
O1 Ho1 O5 72.82(10) . . ?
O9 Ho1 O5 89.34(10) . . ?
O3 Ho1 O5 75.28(9) 1_545 . ?
O4 Ho1 O5 142.04(9) 3_566 . ?
O11 Ho1 O5 144.66(8) 2 . ?
O1 Ho1 O12 88.20(9) . 4_556 ?
O9 Ho1 O12 161.89(10) . 4_556 ?
O3 Ho1 O12 93.66(9) 1_545 4_556 ?
O4 Ho1 O12 82.89(9) 3_566 4_556 ?
O11 Ho1 O12 123.54(8) 2 4_556 ?
O5 Ho1 O12 74.24(8) . 4_556 ?
O1 Ho1 O11 132.14(8) . 4_556 ?
O9 Ho1 O11 144.18(9) . 4_556 ?
O3 Ho1 O11 71.76(8) 1_545 4_556 ?
O4 Ho1 O11 72.38(8) 3_566 4_556 ?
O11 Ho1 O11 71.15(9) 2 4_556 ?
O5 Ho1 O11 113.59(8) . 4_556 ?
O12 Ho1 O11 52.85(8) 4_556 4_556 ?
O1 Ho1 C47 112.39(9) . 4_556 ?
O9 Ho1 C47 167.79(10) . 4_556 ?
O3 Ho1 C47 79.12(9) 1_545 4_556 ?
O4 Ho1 C47 79.58(9) 3_566 4_556 ?
O11 Ho1 C47 98.12(9) 2 4_556 ?
O5 Ho1 C47 91.66(9) . 4_556 ?
O12 Ho1 C47 26.28(9) 4_556 4_556 ?
O11 Ho1 C47 26.97(9) 4_556 4_556 ?
O1 Ho1 Ho1 145.34(7) . 3_556 ?
O9 Ho1 Ho1 110.83(8) . 3_556 ?
O3 Ho1 Ho1 68.39(7) 1_545 3_556 ?
O4 Ho1 Ho1 68.72(6) 3_566 3_556 ?
O11 Ho1 Ho1 36.96(6) 2 3_556 ?
O5 Ho1 Ho1 137.62(6) . 3_556 ?
O12 Ho1 Ho1 86.82(6) 4_556 3_556 ?
O11 Ho1 Ho1 34.19(6) 4_556 3_556 ?
C47 Ho1 Ho1 61.16(7) 4_556 3_556 ?
O7 Ho2 O10 156.5(5) . . ?
O14 Ho2 O10 83.4(4) . . ?
O8 Ho2 O10 154.5(5) . . ?
O7 Ho2 O15 90.8(4) . . ?
O10 Ho2 O15 77.0(2) . . ?
O7 Ho2 O2 86.1(5) . . ?
O14 Ho2 O2 152.1(5) . . ?
O8 Ho2 O2 83.7(5) . . ?
O10 Ho2 O2 113.72(11) . . ?
O15 Ho2 O2 153.2(3) . . ?
O14 Ho2 O8A 133.6(6) . 4 ?
O10 Ho2 O8A 74.3(4) . 4 ?
O2 Ho2 O8A 73.8(4) . 4 ?
O14 Ho2 O13 91.4(6) . . ?
O10 Ho2 O13 153.4(5) . . ?
O2 Ho2 O13 82.1(5) . . ?
O8A Ho2 O13 91.2(6) 4 . ?
O7 Ho2 O6 72.2(4) . . ?
O14 Ho2 O6 75.2(5) . . ?
O8 Ho2 O6 77.9(4) . . ?
O10 Ho2 O6 122.87(11) . . ?
O15 Ho2 O6 76.7(3) . . ?
O2 Ho2 O6 77.03(10) . . ?
O8A Ho2 O6 150.5(4) 4 . ?
O13 Ho2 O6 80.3(5) . . ?
O14 Ho2 O7B 75.4(5) . 4 ?
O10 Ho2 O7B 75.6(4) . 4 ?
O2 Ho2 O7B 128.7(3) . 4 ?
O8A Ho2 O7B 60.1(6) 4 4 ?
O13 Ho2 O7B 77.9(6) . 4 ?
O6 Ho2 O7B 142.6(3) . 4 ?
O14 Ho2 O8B 130.4(5) . 4 ?
O10 Ho2 O8B 81.1(4) . 4 ?
O2 Ho2 O8B 75.9(3) . 4 ?
O8A Ho2 O8B 9.2(5) 4 4 ?
O13 Ho2 O8B 82.6(6) . 4 ?
O6 Ho2 O8B 149.6(4) . 4 ?
O14 Ho2 O7A 81.8(6) . 4 ?
O10 Ho2 O7A 81.3(5) . 4 ?
O2 Ho2 O7A 121.1(4) . 4 ?
O8A Ho2 O7A 55.3(3) 4 4 ?
O13 Ho2 O7A 72.2(7) . 4 ?
O6 Ho2 O7A 143.4(5) . 4 ?
C2A C1A C6A 120.0 . . ?
C2A C1A C7 124.7(3) . . ?
C6A C1A C7 115.1(3) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A C8A 118.1(4) . . ?
C1A C2A C8A 121.8(4) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C12A 120.9(5) . . ?
C5A C4A C12A 119.1(5) . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C1B C6A C5B 119.8(6) . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C1B C6A H6AA 120.1 . . ?
C5B C6A H6AA 120.1 . . ?
F1A C8A F3A 107.3(7) . . ?
F1A C8A F2A 105.1(6) . . ?
F3A C8A F2A 109.4(6) . . ?
F1A C8A C2A 109.9(5) . . ?
F3A C8A C2A 112.7(6) . . ?
F2A C8A C2A 112.1(6) . . ?
O2 C7 O1 125.3(3) . . ?
O2 C7 C1B 123.0(5) . . ?
O1 C7 C1B 111.7(5) . . ?
O2 C7 C1A 114.2(4) . . ?
O1 C7 C1A 120.3(3) . . ?
C7 O1 Ho1 141.1(2) . . ?
C7 O2 Ho2 121.5(3) . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A C4A 120.8(8) . . ?
C13A C12A C4A 118.9(8) . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A C16A 118.5(9) . . ?
C9A C10A C16A 121.4(9) . . ?
C10A C9A C14A 120.0 . . ?
C10A C9A C15A 126.0(8) . . ?
C14A C9A C15A 114.0(8) . . ?
C13A C14A C9A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C9A C14A H14A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
O3 C15A O4 127.7(3) . . ?
O3 C15A C9B 113.8(6) . . ?
O4 C15A C9B 118.4(6) . . ?
O3 C15A C9A 116.8(5) . . ?
O4 C15A C9A 115.4(5) . . ?
C15A O3 Ho1 134.7(2) . 1_565 ?
C15A O4 Ho1 133.1(2) . 3_566 ?
F6A C16A F5A 106.1(9) . . ?
F6A C16A F4A 107.0(9) . . ?
F5A C16A F4A 107.5(9) . . ?
F6A C16A C10A 111.7(11) . . ?
F5A C16A C10A 111.0(10) . . ?
F4A C16A C10A 113.2(10) . . ?
C22 C17 C18 118.2(3) . . ?
C22 C17 C23 118.4(3) . . ?
C18 C17 C23 123.2(4) . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 C24 117.6(4) . . ?
C17 C18 C24 121.7(3) . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 C28A 120.7(8) . . ?
C19 C20 C28A 121.3(8) . . ?
C21 C20 C28B 123.0(6) . . ?
C19 C20 C28B 119.0(6) . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C17 C22 C21 121.6(4) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
O6 C23 O5 121.1(3) . . ?
O6 C23 C17 117.6(3) . . ?
O5 C23 C17 121.1(4) . . ?
O6 C23 Ho2 55.79(19) . . ?
O5 C23 Ho2 65.3(2) . . ?
C17 C23 Ho2 172.7(3) . . ?
C23 O5 Ho1 143.4(2) . . ?
C23 O5 Ho2 88.4(2) . . ?
Ho1 O5 Ho2 117.95(10) . . ?
C23 O6 Ho2 98.5(2) . . ?
F7 C24 F8 107.8(4) . . ?
F7 C24 F9 106.1(4) . . ?
F8 C24 F9 106.0(4) . . ?
F7 C24 C18 113.1(4) . . ?
F8 C24 C18 112.8(4) . . ?
F9 C24 C18 110.7(4) . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A C20 122.9(12) . . ?
C29A C28A C20 117.1(12) . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A C32A 131.3(12) . . ?
C27A C26A C32A 108.7(11) . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A C31A 115.8(14) . . ?
C30A C25A C31A 124.2(14) . . ?
C25A C30A C29A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
O7A C31A O8A 121.2(17) . . ?
O7A C31A C25A 111.1(16) . . ?
O8A C31A C25A 126.8(14) . . ?
O7A C31A Ho2 63.0(13) . 4_556 ?
O8A C31A Ho2 58.4(11) . 4_556 ?
C25A C31A Ho2 164.9(16) . 4_556 ?
C31A O7A Ho2 89.3(14) . 4_556 ?
C31A O8A Ho2 93.8(12) . 4_556 ?
F12A C32A F11A 109.4(13) . . ?
F12A C32A F10A 106.4(14) . . ?
F11A C32A F10A 101.2(12) . . ?
F12A C32A C26A 111.3(10) . . ?
F11A C32A C26A 117.2(13) . . ?
F10A C32A C26A 110.4(11) . . ?
C34A C33A C38A 120.0 . . ?
C34A C33A C39A 121.6(6) . . ?
C38A C33A C39A 118.3(6) . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A C40A 121.4(6) . . ?
C35A C34A C40A 118.6(6) . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A C44 122.4(6) . . ?
C35A C36A C44 117.3(6) . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A C33A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C33A C38A H38A 120.0 . . ?
O10 C39A O9 124.5(4) . . ?
O10 C39A C33B 117.5(4) . . ?
O9 C39A C33B 118.0(4) . . ?
O10 C39A C33A 117.1(4) . . ?
O9 C39A C33A 118.2(4) . . ?
C39A O9 Ho1 134.5(3) . . ?
C39A O10 Ho2 138.5(3) . . ?
F14A C40A F13A 100.7(8) . . ?
F14A C40A F15A 116.1(10) . . ?
F13A C40A F15A 97.3(8) . . ?
F14A C40A C34A 113.4(8) . . ?
F13A C40A C34A 111.9(6) . . ?
F15A C40A C34A 115.1(9) . . ?
C46 C41 C42 118.3(3) . . ?
C46 C41 C47 116.9(3) . . ?
C42 C41 C47 124.6(3) . . ?
C41 C42 C43 119.5(3) . . ?
C41 C42 C48 122.4(3) . . ?
C43 C42 C48 118.1(3) . . ?
C44 C43 C42 122.3(3) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C43 C44 C45 117.3(3) . . ?
C43 C44 C36A 124.5(4) . . ?
C45 C44 C36A 118.2(4) . . ?
C43 C44 C36B 118.5(4) . . ?
C45 C44 C36B 124.2(4) . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C41 121.4(3) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
O12 C47 O11 119.8(3) . . ?
O12 C47 C41 121.4(3) . . ?
O11 C47 C41 118.6(3) . . ?
O12 C47 Ho1 58.81(16) . 4 ?
O11 C47 Ho1 62.40(17) . 4 ?
C41 C47 Ho1 164.2(2) . 4 ?
C47 O11 Ho1 160.5(2) . 2 ?
C47 O11 Ho1 90.6(2) . 4 ?
Ho1 O11 Ho1 108.85(9) 2 4 ?
C47 O12 Ho1 94.91(19) . 4 ?
F17 C48 F18 105.9(3) . . ?
F17 C48 F16 107.0(3) . . ?
F18 C48 F16 105.8(3) . . ?
F17 C48 C42 114.0(4) . . ?
F18 C48 C42 111.5(3) . . ?
F16 C48 C42 112.1(3) . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B C20 117.0(9) . . ?
C29B C28B C20 123.0(9) . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B C32B 122.5(8) . . ?
C25B C26B C32B 117.5(8) . . ?
C30B C25B C26B 120.0 . . ?
C30B C25B C31B 108.5(10) . . ?
C26B C25B C31B 131.5(10) . . ?
C25B C30B C29B 120.0 . . ?
C25B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
O7B C31B O8B 121.0(13) . . ?
O7B C31B C25B 125.6(12) . . ?
O8B C31B C25B 113.3(11) . . ?
F12B C32B F10B 107.8(10) . . ?
F12B C32B F11B 107.1(9) . . ?
F10B C32B F11B 105.6(9) . . ?
F12B C32B C26B 116.7(7) . . ?
F10B C32B C26B 112.3(8) . . ?
F11B C32B C26B 106.7(8) . . ?
C34B C33B C38B 120.0 . . ?
C34B C33B C39A 124.3(5) . . ?
C38B C33B C39A 115.1(5) . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B C40B 119.6(5) . . ?
C33B C34B C40B 120.4(5) . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C35B C36B C44 122.2(5) . . ?
C37B C36B C44 117.8(5) . . ?
C38B C37B C36B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C37B C38B C33B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C33B C38B H38B 120.0 . . ?
F14B C40B F15B 103.8(7) . . ?
F14B C40B F13B 109.6(8) . . ?
F15B C40B F13B 112.0(8) . . ?
F14B C40B C34B 110.1(7) . . ?
F15B C40B C34B 110.5(5) . . ?
F13B C40B C34B 110.6(7) . . ?
C6A C1B C2B 118.3(6) . . ?
C6A C1B C7 116.4(6) . . ?
C2B C1B C7 125.3(7) . . ?
C4B C5B C6A 122.2(8) . . ?
C4B C5B H5B 118.9 . . ?
C6A C5B H5B 118.9 . . ?
C5B C4B C3B 117.8(7) . . ?
C5B C4B C12B 123.2(10) . . ?
C3B C4B C12B 118.9(10) . . ?
C2B C3B C4B 122.5(8) . . ?
C2B C3B H3B 118.7 . . ?
C4B C3B H3B 118.7 . . ?
C3B C2B C1B 118.9(7) . . ?
C3B C2B C8B 119.7(8) . . ?
C1B C2B C8B 121.5(8) . . ?
F3B C8B F1B 104.3(9) . . ?
F3B C8B F2B 107.1(9) . . ?
F1B C8B F2B 109.3(9) . . ?
F3B C8B C2B 113.7(8) . . ?
F1B C8B C2B 110.6(7) . . ?
F2B C8B C2B 111.5(7) . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B C4B 119.8(11) . . ?
C13B C12B C4B 120.2(11) . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B C16B 119.6(12) . . ?
C9B C10B C16B 119.5(11) . . ?
C14B C9B C10B 120.0 . . ?
C14B C9B C15A 115.4(10) . . ?
C10B C9B C15A 124.6(10) . . ?
C9B C14B C13B 120.0 . . ?
C9B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
F6B C16B F5B 105.5(12) . . ?
F6B C16B F4B 106.0(12) . . ?
F5B C16B F4B 107.3(12) . . ?
F6B C16B C10B 110.6(14) . . ?
F5B C16B C10B 117.0(15) . . ?
F4B C16B C10B 109.8(15) . . ?
C4 C3 C3 154.3(12) . 3_656 ?
O7 C4 N1 122.0 . . ?
O7 C4 C3 120.5 . . ?
N1 C4 C3 117.6 . . ?
C4 O7 Ho2 151.7(5) . . ?
C4 N1 C5 125.4 . . ?
C4 N1 C6 119.1 . . ?
C5 N1 C6 115.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C6 H6D 109.5 . . ?
H6B C6 H6D 109.5 . . ?
H6C C6 H6D 109.5 . . ?
N1 C5 H5C 109.5 . . ?
N1 C5 H5D 109.5 . . ?
H5C C5 H5D 109.5 . . ?
N1 C5 H5E 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
C1 O8 Ho2 124.2(9) . . ?
O8 C1 N4 126.0 . . ?
O8 C1 H1 117.0 . . ?
N4 C1 H1 117.0 . . ?
C1 N4 C8 121.8 . . ?
C1 N4 C2 120.5 . . ?
C8 N4 C2 117.7 . . ?
N4 C2 H2A 109.5 . . ?
N4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 O13 Ho2 137.8(10) . . ?
O13 C9 N2 126.0 . . ?
O13 C9 H9 117.0 . . ?
N2 C9 H9 117.0 . . ?
C9 N2 C11 121.8 . . ?
C9 N2 C10 120.5 . . ?
C11 N2 C10 117.7 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11C 109.5 . . ?
N2 C11 H11D 109.5 . . ?
H11C C11 H11D 109.5 . . ?
N2 C11 H11E 109.5 . . ?
H11C C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O15 C13 N5 122.0 . . ?
O15 C13 C12 120.5 . . ?
N5 C13 C12 117.5 . . ?
C13 O15 Ho2 141.4(5) . . ?
C13 N5 C15 125.4 . . ?
C13 N5 C14 119.1 . . ?
C15 N5 C14 115.5 . . ?
N5 C14 H14C 109.5 . . ?
N5 C14 H14D 109.5 . . ?
H14C C14 H14D 109.5 . . ?
N5 C14 H14E 109.5 . . ?
H14C C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1C C16 H16A 109.5 . . ?
C1C C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1C C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O14 C1C N3 122.0 . . ?
O14 C1C C16 120.5 . . ?
N3 C1C C16 117.6 . . ?
C1C O14 Ho2 139.3(10) . . ?
C1C N3 C1E 125.4 . . ?
C1C N3 C1D 119.1 . . ?
C1E N3 C1D 115.5 . . ?
N3 C1D H1DA 109.5 . . ?
N3 C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
N3 C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
N3 C1E H1EA 109.5 . . ?
N3 C1E H1EB 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
N3 C1E H1EC 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O1 2.262(3) . ?
Ho1 O9 2.285(2) . ?
Ho1 O3 2.298(2) 1_545 ?
Ho1 O4 2.327(2) 3_566 ?
Ho1 O11 2.337(3) 2 ?
Ho1 O5 2.418(3) . ?
Ho1 O12 2.422(2) 4_556 ?
Ho1 O11 2.500(2) 4_556 ?
Ho1 C47 2.821(3) 4_556 ?
Ho1 Ho1 3.9359(6) 3_556 ?
Ho2 O7 2.120(8) . ?
Ho2 O14 2.258(14) . ?
Ho2 O8 2.284(15) . ?
Ho2 O10 2.285(3) . ?
Ho2 O15 2.311(8) . ?
Ho2 O2 2.328(3) . ?
Ho2 O8A 2.34(2) 4 ?
Ho2 O13 2.377(17) . ?
Ho2 O6 2.389(3) . ?
Ho2 O7B 2.398(19) 4 ?
Ho2 O8B 2.401(16) 4 ?
Ho2 O7A 2.44(3) 4 ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C7 1.536(5) . ?
C2A C3A 1.3900 . ?
C2A C8A 1.492(7) . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A C12A 1.512(4) . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A C1B 1.390(11) . ?
C6A C5B 1.402(11) . ?
C6A H6A 0.9500 . ?
C6A H6AA 0.9500 . ?
C8A F1A 1.336(6) . ?
C8A F3A 1.339(6) . ?
C8A F2A 1.342(6) . ?
C7 O2 1.242(5) . ?
C7 O1 1.263(5) . ?
C7 C1B 1.517(7) . ?
C12A C11A 1.3900 . ?
C12A C13A 1.3900 . ?
C11A C10A 1.3900 . ?
C11A H11A 0.9500 . ?
C10A C9A 1.3900 . ?
C10A C16A 1.508(7) . ?
C9A C14A 1.3900 . ?
C9A C15A 1.528(5) . ?
C14A C13A 1.3900 . ?
C14A H14A 0.9500 . ?
C13A H13A 0.9500 . ?
C15A O3 1.245(5) . ?
C15A O4 1.257(4) . ?
C15A C9B 1.521(6) . ?
C16A F6A 1.339(6) . ?
C16A F5A 1.346(6) . ?
C16A F4A 1.347(6) . ?
C17 C22 1.378(6) . ?
C17 C18 1.407(5) . ?
C17 C23 1.498(5) . ?
C18 C19 1.386(5) . ?
C18 C24 1.508(6) . ?
C19 C20 1.403(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.402(6) . ?
C20 C28A 1.497(7) . ?
C20 C28B 1.500(6) . ?
C21 C22 1.394(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 O6 1.252(5) . ?
C23 O5 1.263(5) . ?
C24 F7 1.330(5) . ?
C24 F8 1.341(6) . ?
C24 F9 1.350(5) . ?
C28A C27A 1.3900 . ?
C28A C29A 1.3900 . ?
C27A C26A 1.3900 . ?
C27A H27A 0.9500 . ?
C26A C25A 1.3900 . ?
C26A C32A 1.515(11) . ?
C25A C30A 1.3900 . ?
C25A C31A 1.524(8) . ?
C30A C29A 1.3900 . ?
C30A H30A 0.9500 . ?
C29A H29A 0.9500 . ?
C31A O7A 1.274(8) . ?
C31A O8A 1.278(7) . ?
C32A F12A 1.335(8) . ?
C32A F11A 1.350(8) . ?
C32A F10A 1.350(8) . ?
C33A C34A 1.3900 . ?
C33A C38A 1.3900 . ?
C33A C39A 1.534(5) . ?
C34A C35A 1.3900 . ?
C34A C40A 1.518(9) . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A C44 1.510(5) . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
C39A O10 1.224(5) . ?
C39A O9 1.252(5) . ?
C39A C33B 1.529(5) . ?
C40A F14A 1.311(7) . ?
C40A F13A 1.319(7) . ?
C40A F15A 1.329(7) . ?
C41 C46 1.392(5) . ?
C41 C42 1.396(5) . ?
C41 C47 1.493(4) . ?
C42 C43 1.401(5) . ?
C42 C48 1.493(5) . ?
C43 C44 1.384(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.399(5) . ?
C44 C36B 1.524(5) . ?
C45 C46 1.381(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 O12 1.254(4) . ?
C47 O11 1.279(4) . ?
C48 F17 1.329(5) . ?
C48 F18 1.342(4) . ?
C48 F16 1.345(5) . ?
C28B C27B 1.3900 . ?
C28B C29B 1.3900 . ?
C27B C26B 1.3900 . ?
C27B H27B 0.9500 . ?
C26B C25B 1.3900 . ?
C26B C32B 1.513(9) . ?
C25B C30B 1.3900 . ?
C25B C31B 1.524(7) . ?
C30B C29B 1.3900 . ?
C30B H30B 0.9500 . ?
C29B H29B 0.9500 . ?
C31B O7B 1.271(7) . ?
C31B O8B 1.282(7) . ?
C32B F12B 1.338(7) . ?
C32B F10B 1.348(7) . ?
C32B F11B 1.348(7) . ?
C33B C34B 1.3900 . ?
C33B C38B 1.3900 . ?
C34B C35B 1.3900 . ?
C34B C40B 1.524(8) . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B H38B 0.9500 . ?
C40B F14B 1.298(6) . ?
C40B F15B 1.301(7) . ?
C40B F13B 1.334(6) . ?
C1B C2B 1.433(12) . ?
C5B C4B 1.351(12) . ?
C5B H5B 0.9500 . ?
C4B C3B 1.405(13) . ?
C4B C12B 1.507(7) . ?
C3B C2B 1.368(13) . ?
C3B H3B 0.9500 . ?
C2B C8B 1.501(8) . ?
C8B F3B 1.335(7) . ?
C8B F1B 1.336(6) . ?
C8B F2B 1.337(7) . ?
C12B C11B 1.3900 . ?
C12B C13B 1.3900 . ?
C11B C10B 1.3900 . ?
C11B H11B 0.9500 . ?
C10B C9B 1.3900 . ?
C10B C16B 1.506(8) . ?
C9B C14B 1.3900 . ?
C14B C13B 1.3900 . ?
C14B H14B 0.9500 . ?
C13B H13B 0.9500 . ?
C16B F6B 1.341(6) . ?
C16B F5B 1.345(7) . ?
C16B F4B 1.347(6) . ?
C3 C4 1.5239 . ?
C3 C3 2.00(2) 3_656 ?
C4 O7 1.2214 . ?
C4 N1 1.3757 . ?
N1 C5 1.4519 . ?
N1 C6 1.4558 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
O8 C1 1.2165 . ?
C1 N4 1.3624 . ?
C1 H1 0.9500 . ?
N4 C8 1.4503 . ?
N4 C2 1.4533 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O13 C9 1.2163 . ?
C9 N2 1.3625 . ?
C9 H9 0.9500 . ?
N2 C11 1.4504 . ?
N2 C10 1.4533 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C12 C13 1.5238 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O15 1.2212 . ?
C13 N5 1.3757 . ?
N5 C15 1.4519 . ?
N5 C14 1.4559 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C1C 1.5237 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C1C O14 1.2213 . ?
C1C N3 1.3756 . ?
N3 C1E 1.4519 . ?
N3 C1D 1.4559 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A 0.0 . . . . ?
C7 C1A C2A C3A 174.7(6) . . . . ?
C6A C1A C2A C8A 176.2(7) . . . . ?
C7 C1A C2A C8A -9.1(6) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C8A C2A C3A C4A -176.4(7) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C12A -178.1(9) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C12A C4A C5A C6A 178.1(9) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C7 C1A C6A C5A -175.2(6) . . . . ?
C3A C2A C8A F1A -17.6(9) . . . . ?
C1A C2A C8A F1A 166.1(6) . . . . ?
C3A C2A C8A F3A 102.0(6) . . . . ?
C1A C2A C8A F3A -74.3(7) . . . . ?
C3A C2A C8A F2A -134.1(6) . . . . ?
C1A C2A C8A F2A 49.6(7) . . . . ?
C2A C1A C7 O2 44.5(5) . . . . ?
C6A C1A C7 O2 -140.6(4) . . . . ?
C2A C1A C7 O1 -140.9(4) . . . . ?
C6A C1A C7 O1 34.0(6) . . . . ?
O2 C7 O1 Ho1 80.5(5) . . . . ?
C1B C7 O1 Ho1 -102.2(6) . . . . ?
C1A C7 O1 Ho1 -93.5(5) . . . . ?
O1 C7 O2 Ho2 0.2(5) . . . . ?
C1B C7 O2 Ho2 -176.8(5) . . . . ?
C1A C7 O2 Ho2 174.5(3) . . . . ?
C3A C4A C12A C11A -140.4(6) . . . . ?
C5A C4A C12A C11A 41.5(8) . . . . ?
C3A C4A C12A C13A 33.4(9) . . . . ?
C5A C4A C12A C13A -144.7(4) . . . . ?
C13A C12A C11A C10A 0.0 . . . . ?
C4A C12A C11A C10A 173.8(8) . . . . ?
C12A C11A C10A C9A 0.0 . . . . ?
C12A C11A C10A C16A -175.6(8) . . . . ?
C11A C10A C9A C14A 0.0 . . . . ?
C16A C10A C9A C14A 175.4(8) . . . . ?
C11A C10A C9A C15A -179.2(8) . . . . ?
C16A C10A C9A C15A -3.8(9) . . . . ?
C10A C9A C14A C13A 0.0 . . . . ?
C15A C9A C14A C13A 179.3(7) . . . . ?
C9A C14A C13A C12A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C4A C12A C13A C14A -173.9(8) . . . . ?
C10A C9A C15A O3 130.4(5) . . . . ?
C14A C9A C15A O3 -48.8(6) . . . . ?
C10A C9A C15A O4 -53.0(8) . . . . ?
C14A C9A C15A O4 127.8(4) . . . . ?
O4 C15A O3 Ho1 -37.7(6) . . . 1_565 ?
C9B C15A O3 Ho1 137.2(7) . . . 1_565 ?
C9A C15A O3 Ho1 138.4(6) . . . 1_565 ?
O3 C15A O4 Ho1 34.2(6) . . . 3_566 ?
C9B C15A O4 Ho1 -140.4(7) . . . 3_566 ?
C9A C15A O4 Ho1 -142.0(5) . . . 3_566 ?
C11A C10A C16A F6A 16.8(11) . . . . ?
C9A C10A C16A F6A -158.7(7) . . . . ?
C11A C10A C16A F5A -101.4(10) . . . . ?
C9A C10A C16A F5A 83.1(10) . . . . ?
C11A C10A C16A F4A 137.6(8) . . . . ?
C9A C10A C16A F4A -37.9(10) . . . . ?
C22 C17 C18 C19 2.0(6) . . . . ?
C23 C17 C18 C19 -172.7(4) . . . . ?
C22 C17 C18 C24 -178.5(4) . . . . ?
C23 C17 C18 C24 6.8(6) . . . . ?
C17 C18 C19 C20 1.4(6) . . . . ?
C24 C18 C19 C20 -178.2(4) . . . . ?
C18 C19 C20 C21 -3.6(6) . . . . ?
C18 C19 C20 C28A 175.3(8) . . . . ?
C18 C19 C20 C28B 174.7(6) . . . . ?
C19 C20 C21 C22 2.5(6) . . . . ?
C28A C20 C21 C22 -176.4(8) . . . . ?
C28B C20 C21 C22 -175.8(6) . . . . ?
C18 C17 C22 C21 -3.1(6) . . . . ?
C23 C17 C22 C21 171.9(4) . . . . ?
C20 C21 C22 C17 0.8(6) . . . . ?
C22 C17 C23 O6 -130.5(4) . . . . ?
C18 C17 C23 O6 44.2(5) . . . . ?
C22 C17 C23 O5 44.9(5) . . . . ?
C18 C17 C23 O5 -140.4(4) . . . . ?
O6 C23 O5 Ho1 -139.2(3) . . . . ?
C17 C23 O5 Ho1 45.5(6) . . . . ?
Ho2 C23 O5 Ho1 -138.5(4) . . . . ?
O6 C23 O5 Ho2 -0.7(3) . . . . ?
C17 C23 O5 Ho2 -176.0(3) . . . . ?
O5 C23 O6 Ho2 0.7(4) . . . . ?
C17 C23 O6 Ho2 176.2(3) . . . . ?
C19 C18 C24 F7 -140.9(4) . . . . ?
C17 C18 C24 F7 39.6(6) . . . . ?
C19 C18 C24 F8 96.5(4) . . . . ?
C17 C18 C24 F8 -83.1(5) . . . . ?
C19 C18 C24 F9 -22.0(6) . . . . ?
C17 C18 C24 F9 158.4(4) . . . . ?
C21 C20 C28A C27A 23.3(11) . . . . ?
C19 C20 C28A C27A -155.6(6) . . . . ?
C21 C20 C28A C29A -158.0(6) . . . . ?
C19 C20 C28A C29A 23.0(10) . . . . ?
C29A C28A C27A C26A 0.0 . . . . ?
C20 C28A C27A C26A 178.6(11) . . . . ?
C28A C27A C26A C25A 0.0 . . . . ?
C28A C27A C26A C32A -179.5(2) . . . . ?
C27A C26A C25A C30A 0.0 . . . . ?
C32A C26A C25A C30A 179.3(3) . . . . ?
C27A C26A C25A C31A 179.5(3) . . . . ?
C32A C26A C25A C31A -1.2(4) . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
C31A C25A C30A C29A -179.4(3) . . . . ?
C25A C30A C29A C28A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C20 C28A C29A C30A -178.7(10) . . . . ?
C26A C25A C31A O7A 141(2) . . . . ?
C30A C25A C31A O7A -40(2) . . . . ?
C26A C25A C31A O8A -50(2) . . . . ?
C30A C25A C31A O8A 129(2) . . . . ?
C26A C25A C31A Ho2 -155(3) . . . 4_556 ?
C30A C25A C31A Ho2 24(3) . . . 4_556 ?
O8A C31A O7A Ho2 -5(2) . . . 4_556 ?
C25A C31A O7A Ho2 164.7(13) . . . 4_556 ?
O7A C31A O8A Ho2 5(2) . . . 4_556 ?
C25A C31A O8A Ho2 -162.8(19) . . . 4_556 ?
C25A C26A C32A F12A 72.2(12) . . . . ?
C27A C26A C32A F12A -108.4(12) . . . . ?
C25A C26A C32A F11A -160.9(12) . . . . ?
C27A C26A C32A F11A 18.5(12) . . . . ?
C25A C26A C32A F10A -45.8(11) . . . . ?
C27A C26A C32A F10A 133.5(11) . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
C39A C33A C34A C35A -176.5(6) . . . . ?
C38A C33A C34A C40A 179.8(3) . . . . ?
C39A C33A C34A C40A 3.3(6) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C40A C34A C35A C36A -179.8(2) . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C34A C35A C36A C44 173.7(5) . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C44 C36A C37A C38A -173.4(6) . . . . ?
C36A C37A C38A C33A 0.0 . . . . ?
C34A C33A C38A C37A 0.0 . . . . ?
C39A C33A C38A C37A 176.6(5) . . . . ?
C34A C33A C39A O10 89.0(6) . . . . ?
C38A C33A C39A O10 -87.6(5) . . . . ?
C34A C33A C39A O9 -97.0(5) . . . . ?
C38A C33A C39A O9 86.4(5) . . . . ?
O10 C39A O9 Ho1 22.3(7) . . . . ?
C33B C39A O9 Ho1 -157.3(4) . . . . ?
C33A C39A O9 Ho1 -151.2(5) . . . . ?
O9 C39A O10 Ho2 -67.6(6) . . . . ?
C33B C39A O10 Ho2 112.0(5) . . . . ?
C33A C39A O10 Ho2 106.0(5) . . . . ?
C33A C34A C40A F14A -176.5(7) . . . . ?
C35A C34A C40A F14A 3.2(8) . . . . ?
C33A C34A C40A F13A 70.4(8) . . . . ?
C35A C34A C40A F13A -109.9(8) . . . . ?
C33A C34A C40A F15A -39.6(8) . . . . ?
C35A C34A C40A F15A 140.2(8) . . . . ?
C46 C41 C42 C43 -1.0(5) . . . . ?
C47 C41 C42 C43 175.4(3) . . . . ?
C46 C41 C42 C48 177.2(4) . . . . ?
C47 C41 C42 C48 -6.4(6) . . . . ?
C41 C42 C43 C44 0.3(6) . . . . ?
C48 C42 C43 C44 -178.0(4) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
C42 C43 C44 C36A -180.0(5) . . . . ?
C42 C43 C44 C36B -179.4(4) . . . . ?
C37A C36A C44 C43 154.5(4) . . . . ?
C35A C36A C44 C43 -19.0(6) . . . . ?
C37A C36A C44 C45 -25.6(6) . . . . ?
C35A C36A C44 C45 160.9(3) . . . . ?
C43 C44 C45 C46 0.2(5) . . . . ?
C36A C44 C45 C46 -179.7(4) . . . . ?
C36B C44 C45 C46 179.7(4) . . . . ?
C44 C45 C46 C41 -0.9(6) . . . . ?
C42 C41 C46 C45 1.3(6) . . . . ?
C47 C41 C46 C45 -175.4(3) . . . . ?
C46 C41 C47 O12 134.7(3) . . . . ?
C42 C41 C47 O12 -41.8(5) . . . . ?
C46 C41 C47 O11 -40.6(4) . . . . ?
C42 C41 C47 O11 142.9(3) . . . . ?
C46 C41 C47 Ho1 48.8(10) . . . 4 ?
C42 C41 C47 Ho1 -127.6(8) . . . 4 ?
O12 C47 O11 Ho1 166.0(5) . . . 2 ?
C41 C47 O11 Ho1 -18.6(8) . . . 2 ?
Ho1 C47 O11 Ho1 179.2(7) 4 . . 2 ?
O12 C47 O11 Ho1 -13.2(3) . . . 4 ?
C41 C47 O11 Ho1 162.1(3) . . . 4 ?
O11 C47 O12 Ho1 13.7(3) . . . 4 ?
C41 C47 O12 Ho1 -161.5(3) . . . 4 ?
C41 C42 C48 F17 81.7(5) . . . . ?
C43 C42 C48 F17 -100.1(4) . . . . ?
C41 C42 C48 F18 -158.4(4) . . . . ?
C43 C42 C48 F18 19.8(6) . . . . ?
C41 C42 C48 F16 -40.0(5) . . . . ?
C43 C42 C48 F16 138.3(4) . . . . ?
C21 C20 C28B C27B 34.7(8) . . . . ?
C19 C20 C28B C27B -143.6(5) . . . . ?
C21 C20 C28B C29B -147.1(5) . . . . ?
C19 C20 C28B C29B 34.6(8) . . . . ?
C29B C28B C27B C26B 0.0 . . . . ?
C20 C28B C27B C26B 178.3(7) . . . . ?
C28B C27B C26B C25B 0.0 . . . . ?
C28B C27B C26B C32B -179.6(3) . . . . ?
C27B C26B C25B C30B 0.0 . . . . ?
C32B C26B C25B C30B 179.6(2) . . . . ?
C27B C26B C25B C31B 179.2(3) . . . . ?
C32B C26B C25B C31B -1.2(4) . . . . ?
C26B C25B C30B C29B 0.0 . . . . ?
C31B C25B C30B C29B -179.4(2) . . . . ?
C25B C30B C29B C28B 0.0 . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C20 C28B C29B C30B -178.2(8) . . . . ?
C30B C25B C31B O7B -39.4(17) . . . . ?
C26B C25B C31B O7B 141.3(17) . . . . ?
C30B C25B C31B O8B 138.9(11) . . . . ?
C26B C25B C31B O8B -40.4(12) . . . . ?
O8B C31B O7B Ho2 -6.7(17) . . . 4_556 ?
C25B C31B O7B Ho2 171.6(13) . . . 4_556 ?
O7B C31B O8B Ho2 6.6(17) . . . 4_556 ?
C25B C31B O8B Ho2 -171.8(10) . . . 4_556 ?
C27B C26B C32B F12B -94.5(9) . . . . ?
C25B C26B C32B F12B 85.9(9) . . . . ?
C27B C26B C32B F10B 140.3(9) . . . . ?
C25B C26B C32B F10B -39.3(9) . . . . ?
C27B C26B C32B F11B 25.1(8) . . . . ?
C25B C26B C32B F11B -154.5(8) . . . . ?
O10 C39A C33B C34B 61.4(6) . . . . ?
O9 C39A C33B C34B -118.9(4) . . . . ?
O10 C39A C33B C38B -110.0(4) . . . . ?
O9 C39A C33B C38B 69.7(4) . . . . ?
C38B C33B C34B C35B 0.0 . . . . ?
C39A C33B C34B C35B -170.9(5) . . . . ?
C38B C33B C34B C40B 179.7(3) . . . . ?
C39A C33B C34B C40B 8.8(5) . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C40B C34B C35B C36B -179.7(2) . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C34B C35B C36B C44 177.5(5) . . . . ?
C43 C44 C36B C35B 0.8(5) . . . . ?
C45 C44 C36B C35B -178.7(3) . . . . ?
C43 C44 C36B C37B 178.3(3) . . . . ?
C45 C44 C36B C37B -1.1(6) . . . . ?
C35B C36B C37B C38B 0.0 . . . . ?
C44 C36B C37B C38B -177.6(5) . . . . ?
C36B C37B C38B C33B 0.0 . . . . ?
C34B C33B C38B C37B 0.0 . . . . ?
C39A C33B C38B C37B 171.7(4) . . . . ?
C35B C34B C40B F14B -23.4(6) . . . . ?
C33B C34B C40B F14B 156.9(6) . . . . ?
C35B C34B C40B F15B 90.7(5) . . . . ?
C33B C34B C40B F15B -89.0(5) . . . . ?
C35B C34B C40B F13B -144.7(6) . . . . ?
C33B C34B C40B F13B 35.6(7) . . . . ?
C5B C6A C1B C2B -8.6(14) . . . . ?
C5B C6A C1B C7 168.5(9) . . . . ?
O2 C7 C1B C6A -124.8(7) . . . . ?
O1 C7 C1B C6A 57.8(10) . . . . ?
O2 C7 C1B C2B 52.1(14) . . . . ?
O1 C7 C1B C2B -125.3(10) . . . . ?
C1B C6A C5B C4B 6.6(15) . . . . ?
C6A C5B C4B C3B -2.1(17) . . . . ?
C6A C5B C4B C12B -179.6(13) . . . . ?
C5B C4B C3B C2B -0.1(19) . . . . ?
C12B C4B C3B C2B 177.5(11) . . . . ?
C4B C3B C2B C1B -2.1(19) . . . . ?
C4B C3B C2B C8B 177.7(12) . . . . ?
C6A C1B C2B C3B 6.4(17) . . . . ?
C7 C1B C2B C3B -170.4(9) . . . . ?
C6A C1B C2B C8B -173.3(9) . . . . ?
C7 C1B C2B C8B 9.9(18) . . . . ?
C3B C2B C8B F3B 96.1(12) . . . . ?
C1B C2B C8B F3B -84.2(13) . . . . ?
C3B C2B C8B F1B -21.0(14) . . . . ?
C1B C2B C8B F1B 158.8(12) . . . . ?
C3B C2B C8B F2B -142.8(10) . . . . ?
C1B C2B C8B F2B 37.0(14) . . . . ?
C5B C4B C12B C11B 33.8(15) . . . . ?
C3B C4B C12B C11B -143.7(12) . . . . ?
C5B C4B C12B C13B -146.7(10) . . . . ?
C3B C4B C12B C13B 35.8(17) . . . . ?
C13B C12B C11B C10B 0.0 . . . . ?
C4B C12B C11B C10B 179.6(11) . . . . ?
C12B C11B C10B C9B 0.0 . . . . ?
C12B C11B C10B C16B 169.2(11) . . . . ?
C11B C10B C9B C14B 0.0 . . . . ?
C16B C10B C9B C14B -169.2(12) . . . . ?
C11B C10B C9B C15A 178.3(10) . . . . ?
C16B C10B C9B C15A 9.1(12) . . . . ?
O3 C15A C9B C14B -64.9(7) . . . . ?
O4 C15A C9B C14B 110.4(7) . . . . ?
O3 C15A C9B C10B 116.7(7) . . . . ?
O4 C15A C9B C10B -67.9(9) . . . . ?
C10B C9B C14B C13B 0.0 . . . . ?
C15A C9B C14B C13B -178.4(9) . . . . ?
C9B C14B C13B C12B 0.0 . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C4B C12B C13B C14B -179.6(11) . . . . ?
C11B C10B C16B F6B 24.4(15) . . . . ?
C9B C10B C16B F6B -166.3(10) . . . . ?
C11B C10B C16B F5B -96.4(15) . . . . ?
C9B C10B C16B F5B 72.8(16) . . . . ?
C11B C10B C16B F4B 141.0(11) . . . . ?
C9B C10B C16B F4B -49.8(14) . . . . ?
C3 C3 C4 O7 -65(3) 3_656 . . . ?
C3 C3 C4 N1 115(3) 3_656 . . . ?
N1 C4 O7 Ho2 -170.2(19) . . . . ?
C3 C4 O7 Ho2 9.8(19) . . . . ?
O7 C4 N1 C5 180.0 . . . . ?
C3 C4 N1 C5 0.0 . . . . ?
O7 C4 N1 C6 0.0 . . . . ?
C3 C4 N1 C6 -180.0 . . . . ?
Ho2 O8 C1 N4 139.2(12) . . . . ?
O8 C1 N4 C8 180.0 . . . . ?
O8 C1 N4 C2 0.0 . . . . ?
Ho2 O13 C9 N2 -103.6(15) . . . . ?
O13 C9 N2 C11 180.0 . . . . ?
O13 C9 N2 C10 0.0 . . . . ?
N5 C13 O15 Ho2 114.1(7) . . . . ?
C12 C13 O15 Ho2 -65.9(7) . . . . ?
O15 C13 N5 C15 180.0 . . . . ?
C12 C13 N5 C15 0.0 . . . . ?
O15 C13 N5 C14 0.0 . . . . ?
C12 C13 N5 C14 180.0 . . . . ?
N3 C1C O14 Ho2 -97.0(9) . . . . ?
C16 C1C O14 Ho2 83.0(9) . . . . ?
O14 C1C N3 C1E -180.0 . . . . ?
C16 C1C N3 C1E 0.0 . . . . ?
O14 C1C N3 C1D 0.0 . . . . ?
C16 C1C N3 C1D 180.0 . . . . ?
