# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

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

data_dp_1251_ho5l_sq
_database_code_depnum_ccdc_archive 'CCDC 2386674'
loop_
_audit_author_name
_audit_author_address
'Robert Gyepes'
;Department of Inorganic Chemistry, Charles University, Prague
Czech Republic
;
_audit_update_record             
;
2026-02-18 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55.42 H33.58 F18 Ho2 N2 O14 [+ solvent]'
_chemical_formula_sum            'C60.60 H46.70 F18 Ho2 N3.50 O15.50'
_chemical_formula_weight         1743.77

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   17.9849(17)
_cell_length_b                   14.7321(13)
_cell_length_c                   31.121(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.603(4)
_cell_angle_gamma                90
_cell_volume                     8242.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.4564
_cell_measurement_theta_max      79.1072
_cell_measurement_wavelength     1.54178
_exptl_crystal_description       prism
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             3419
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    4.327
_shelx_estimated_absorpt_T_min   0.346
_shelx_estimated_absorpt_T_max   0.707
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_T_max  0.496
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            121248
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         79.670
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17662
_reflns_number_gt                15020
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.0.27 Release'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²+15.2203P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17662
_refine_ls_number_parameters     1143
_refine_ls_number_restraints     1873
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 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_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_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 . . . . ?

_refine_diff_density_max         1.610
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.088



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

data_dp_1184_yb5l
_database_code_depnum_ccdc_archive 'CCDC 2386675'
loop_
_audit_author_name
_audit_author_address
'Robert Gyepes'
;Department of Inorganic Chemistry, Charles University, Prague
Czech Republic
;
_audit_update_record             
;
2026-01-15 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H18 F12 O12 Yb2, C4 H9 N O, C3 H7 N O'
_chemical_formula_sum            'C43 H34 F12 N2 O14 Yb2'
_chemical_formula_weight         1376.80

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'
F F 0.0171 0.0103 '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'
Yb Yb -0.3850 5.5486 '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'

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

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

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

_cell_length_a                   8.0141(8)
_cell_length_b                   14.6271(15)
_cell_length_c                   21.274(2)
_cell_angle_alpha                104.827(2)
_cell_angle_beta                 97.524(2)
_cell_angle_gamma                101.728(2)
_cell_volume                     2315.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9752
_cell_measurement_theta_min      2.6443
_cell_measurement_theta_max      27.0909
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       needle
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.673
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.130
_shelx_estimated_absorpt_T_min   0.168
_shelx_estimated_absorpt_T_max   0.637
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_process_details   
;Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            10395
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.130
_diffrn_reflns_theta_max         27.133
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10395
_reflns_number_gt                9730
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0138P)²+4.6084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10395
_refine_ls_number_parameters     804
_refine_ls_number_restraints     292
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0450
_refine_ls_wR_factor_gt          0.0427
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.05694(2) 0.22512(2) 0.24391(2) 0.01370(3) Uani 1 1 d . . . . .
Yb2 Yb 0.59396(2) 0.29929(2) 0.26852(2) 0.01347(3) Uani 1 1 d . . . . .
C1 C 0.2905(4) 0.4748(2) 0.19266(13) 0.0161(6) Uani 1 1 d . . . . .
C2 C 0.1897(4) 0.5424(2) 0.19266(14) 0.0178(6) Uani 1 1 d . . . . .
C3 C 0.1657(4) 0.5798(2) 0.13903(14) 0.0198(6) Uani 1 1 d . . . . .
H3 H 0.098098 0.626290 0.140041 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2397(4) 0.5496(2) 0.08382(14) 0.0195(6) Uani 1 1 d . . . . .
C5 C 0.3399(5) 0.4823(3) 0.08400(16) 0.0275(7) Uani 1 1 d . . . . .
H5 H 0.390905 0.460744 0.046791 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3664(4) 0.4463(2) 0.13803(16) 0.0252(7) Uani 1 1 d . . . . .
H6 H 0.437454 0.401607 0.137617 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3181(4) 0.4246(2) 0.24521(13) 0.0151(6) Uani 1 1 d . . . . .
O1 O 0.1877(3) 0.38341(15) 0.26370(10) 0.0198(4) Uani 1 1 d . . . . .
O2 O 0.4716(3) 0.42145(14) 0.26464(10) 0.0186(4) Uani 1 1 d . . . . .
C8 C 0.1072(5) 0.5785(2) 0.25104(16) 0.0262(7) Uani 1 1 d . . . . .
F1 F 0.0702(4) 0.66406(17) 0.25255(12) 0.0553(8) Uani 1 1 d . . . . .
F2 F -0.0421(3) 0.51668(18) 0.25012(11) 0.0416(5) Uani 1 1 d . . . . .
F3 F 0.2102(3) 0.59145(15) 0.30905(9) 0.0373(5) Uani 1 1 d . . . . .
C9 C 0.2175(4) 0.5888(2) 0.02574(14) 0.0197(6) Uani 1 1 d . . . . .
C10 C 0.1835(5) 0.6806(2) 0.03267(15) 0.0254(7) Uani 1 1 d . . . . .
H10 H 0.167491 0.716868 0.074388 0.030 Uiso 1 1 calc R U . . .
C11 C 0.1728(4) 0.7199(2) -0.02064(15) 0.0224(7) Uani 1 1 d . . . . .
C12 C 0.2016(4) 0.6683(2) -0.08212(14) 0.0172(6) Uani 1 1 d . . . . .
C13 C 0.2332(4) 0.5767(2) -0.08870(15) 0.0207(6) Uani 1 1 d . . . . .
H13 H 0.252249 0.540788 -0.129996 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2376(4) 0.5365(2) -0.03601(15) 0.0223(7) Uani 1 1 d . . . . .
H14 H 0.254600 0.472604 -0.042389 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1411(6) 0.8206(3) -0.00825(17) 0.0393(10) Uani 1 1 d . . . . .
F4 F 0.2495(4) 0.87897(15) -0.03250(11) 0.0483(7) Uani 1 1 d . . . . .
F5 F -0.0208(4) 0.8196(2) -0.03445(13) 0.0565(8) Uani 1 1 d . . . . .
F6 F 0.1634(5) 0.86546(18) 0.05704(11) 0.0674(10) Uani 1 1 d . . . . .
C16 C 0.1988(4) 0.7044(2) -0.14270(14) 0.0168(6) Uani 1 1 d . . . . .
O3 O 0.0862(3) 0.74803(16) -0.15596(10) 0.0228(4) Uani 1 1 d . . . . .
O4 O 0.3120(3) 0.68601(16) -0.17692(10) 0.0212(4) Uani 1 1 d . . . . .
C21A C 0.3686(4) 0.1819(2) 0.42480(14) 0.0170(6) Uani 0.528(3) 1 d . . P A 1
C22A C 0.4747(12) 0.2288(8) 0.4850(6) 0.0163(15) Uani 0.528(3) 1 d . U P A 1
C23A C 0.4763(10) 0.1848(6) 0.5368(5) 0.0155(14) Uani 0.528(3) 1 d . U P A 1
H23A H 0.547148 0.219394 0.579070 0.019 Uiso 0.528(3) 1 calc R U P A 1
C24A C 0.3730(4) 0.0893(2) 0.52622(14) 0.0176(6) Uani 0.528(3) 1 d . . P A 1
C25A C 0.2750(13) 0.0391(8) 0.4624(6) 0.0179(15) Uani 0.528(3) 1 d . . P A 1
H25A H 0.211403 -0.026695 0.453441 0.021 Uiso 0.528(3) 1 calc R U P A 1
C26A C 0.2694(18) 0.0837(10) 0.4122(7) 0.0205(19) Uani 0.528(3) 1 d . . P A 1
H26A H 0.200109 0.049228 0.369674 0.025 Uiso 0.528(3) 1 calc R U P A 1
C28A C 0.5842(10) 0.3315(5) 0.5013(3) 0.0298(12) Uani 0.528(3) 1 d . U P A 1
F7A F 0.6349(8) 0.3730(4) 0.5672(2) 0.0578(13) Uani 0.528(3) 1 d . U P A 1
F8A F 0.4976(8) 0.3889(3) 0.4782(2) 0.0416(10) Uani 0.528(3) 1 d . U P A 1
F9A F 0.7313(6) 0.3366(4) 0.4766(3) 0.0453(11) Uani 0.528(3) 1 d . U P A 1
C21B C 0.3686(4) 0.1819(2) 0.42480(14) 0.0170(6) Uani 0.472(3) 1 d . . P A 2
C22B C 0.5092(14) 0.2145(9) 0.4806(7) 0.0163(15) Uani 0.472(3) 1 d . U P A 2
C23B C 0.5091(13) 0.1655(7) 0.5289(5) 0.0155(14) Uani 0.472(3) 1 d . U P A 2
H23B H 0.605753 0.185291 0.564540 0.019 Uiso 0.472(3) 1 calc R U P A 2
C24B C 0.3730(4) 0.0893(2) 0.52622(14) 0.0176(6) Uani 0.472(3) 1 d . . P A 2
C25B C 0.2348(16) 0.0587(9) 0.4727(7) 0.0179(15) Uani 0.472(3) 1 d . . P A 2
H25B H 0.139397 0.006323 0.469991 0.021 Uiso 0.472(3) 1 calc R U P A 2
C26B C 0.237(2) 0.1050(11) 0.4231(8) 0.0205(19) Uani 0.472(3) 1 d . . P A 2
H26B H 0.141970 0.082167 0.386464 0.025 Uiso 0.472(3) 1 calc R U P A 2
C28B C 0.6561(13) 0.3046(6) 0.4912(4) 0.0298(12) Uani 0.472(3) 1 d . U P A 2
F7B F 0.7474(9) 0.3337(4) 0.5534(2) 0.0578(13) Uani 0.472(3) 1 d . U P A 2
F8B F 0.6009(9) 0.3812(4) 0.4817(3) 0.0416(10) Uani 0.472(3) 1 d . U P A 2
F9B F 0.7694(7) 0.2871(4) 0.4511(3) 0.0453(11) Uani 0.472(3) 1 d . U P A 2
C27 C 0.3538(4) 0.2237(2) 0.36705(14) 0.0166(6) Uani 1 1 d . . . . .
O21 O 0.2028(3) 0.20821(17) 0.33394(11) 0.0245(5) Uani 1 1 d . . . . .
O22 O 0.4886(3) 0.26894(15) 0.35409(10) 0.0211(4) Uani 1 1 d . . . . .
C29A C 0.3653(4) 0.0419(2) 0.58062(14) 0.0183(6) Uani 0.644(5) 1 d . U P A 1
C30A C 0.4963(10) 0.0681(5) 0.6352(4) 0.0184(13) Uani 0.644(5) 1 d . U P A 1
H30A H 0.599561 0.115361 0.637791 0.022 Uiso 0.644(5) 1 calc R U P A 1
C31A C 0.4802(12) 0.0264(6) 0.6871(5) 0.0181(15) Uani 0.644(5) 1 d . U P A 1
C32A C 0.3315(4) -0.0436(2) 0.68457(14) 0.0167(6) Uani 0.644(5) 1 d . U P A 1
C33A C 0.1944(9) -0.0677(5) 0.6300(4) 0.0253(15) Uani 0.644(5) 1 d . . P A 1
H33A H 0.088709 -0.112218 0.628711 0.030 Uiso 0.644(5) 1 calc R U P A 1
C34A C 0.2114(9) -0.0273(6) 0.5779(4) 0.0271(16) Uani 0.644(5) 1 d . . P A 1
H34A H 0.119404 -0.046230 0.540554 0.032 Uiso 0.644(5) 1 calc R U P A 1
C35A C 0.6278(10) 0.0606(5) 0.7461(3) 0.0345(14) Uani 0.644(5) 1 d . U P A 1
F10A F 0.5743(8) 0.0667(4) 0.8039(3) 0.0403(13) Uani 0.644(5) 1 d . U P A 1
F11A F 0.7325(7) 0.1471(3) 0.7519(2) 0.0606(15) Uani 0.644(5) 1 d . U P A 1
F12A F 0.7326(6) -0.0029(4) 0.7419(3) 0.0544(14) Uani 0.644(5) 1 d . U P A 1
C29B C 0.3653(4) 0.0419(2) 0.58062(14) 0.0183(6) Uani 0.356(5) 1 d . U P A 2
C30B C 0.474(2) 0.0881(11) 0.6451(8) 0.0184(13) Uani 0.356(5) 1 d . U P A 2
H30B H 0.555143 0.149081 0.653564 0.022 Uiso 0.356(5) 1 calc R U P A 2
C31B C 0.459(2) 0.0425(13) 0.6957(10) 0.0181(15) Uani 0.356(5) 1 d . U P A 2
C32B C 0.3315(4) -0.0436(2) 0.68457(14) 0.0167(6) Uani 0.356(5) 1 d . U P A 2
C33B C 0.2407(18) -0.0928(11) 0.6210(8) 0.0253(15) Uani 0.356(5) 1 d . . P A 2
H33B H 0.165852 -0.155874 0.611904 0.030 Uiso 0.356(5) 1 calc R U P A 2
C34B C 0.2591(19) -0.0494(13) 0.5701(9) 0.0271(16) Uani 0.356(5) 1 d . . P A 2
H34B H 0.196021 -0.084208 0.526601 0.032 Uiso 0.356(5) 1 calc R U P A 2
C35B C 0.5812(17) 0.0910(9) 0.7611(6) 0.0345(14) Uani 0.356(5) 1 d . U P A 2
F10B F 0.5060(13) 0.0773(9) 0.8108(5) 0.040(2) Uani 0.356(5) 1 d . U P A 2
F11B F 0.6456(12) 0.1818(7) 0.7706(4) 0.0606(15) Uani 0.356(5) 1 d . U P A 2
F12B F 0.7226(15) 0.0490(10) 0.7645(6) 0.071(3) Uani 0.356(5) 1 d . U P A 2
C36 C 0.2984(4) -0.0977(2) 0.73518(13) 0.0155(6) Uani 1 1 d . . . . .
O23 O 0.1546(3) -0.10209(15) 0.75303(10) 0.0188(4) Uani 1 1 d . . . . .
O24 O 0.4096(3) -0.13991(15) 0.75336(10) 0.0194(4) Uani 1 1 d . . . . .
O41 O 0.7892(3) 0.42645(15) 0.35162(11) 0.0230(5) Uani 1 1 d . . . . .
C41 C 0.9084(4) 0.3840(2) 0.35331(14) 0.0189(6) Uani 1 1 d . . . . .
O42 O 0.8881(3) 0.30064(15) 0.30824(10) 0.0175(4) Uani 1 1 d . . . . .
C42 C 1.0697(5) 0.4230(3) 0.40557(16) 0.0284(7) Uani 1 1 d . . . . .
H42A H 1.168357 0.445378 0.385817 0.043 Uiso 1 1 calc R U . . .
H42B H 1.091472 0.371455 0.424851 0.043 Uiso 1 1 calc R U . . .
H42C H 1.055229 0.477846 0.440334 0.043 Uiso 1 1 calc R U . . .
O51 O 0.1024(3) 0.09738(16) 0.16098(11) 0.0243(5) Uani 1 1 d . . . . .
C51 C 0.2513(4) 0.1408(2) 0.15907(14) 0.0184(6) Uani 1 1 d . . . . .
O52 O 0.3236(3) 0.22412(15) 0.20394(10) 0.0177(4) Uani 1 1 d . . . . .
C52 C 0.3466(5) 0.1026(3) 0.10669(16) 0.0308(7) Uani 1 1 d . . . . .
H52A H 0.426957 0.068330 0.123722 0.046 Uiso 1 1 calc R U . . .
H52B H 0.412055 0.156986 0.093937 0.046 Uiso 1 1 calc R U . . .
H52C H 0.263414 0.057254 0.067920 0.046 Uiso 1 1 calc R U . . .
O61A O 0.0324(16) -0.1721(9) 0.4175(6) 0.080(3) Uani 0.538(9) 1 d . U P B 1
C61A C -0.0881(17) -0.2419(8) 0.3916(6) 0.064(3) Uani 0.538(9) 1 d D U P B 1
N61A N -0.1954(12) -0.2590(6) 0.3363(5) 0.0595(17) Uani 0.538(9) 1 d D U P B 1
C62A C -0.164(2) -0.3246(12) 0.4190(9) 0.087(3) Uani 0.538(9) 1 d D U P B 1
H62A H -0.285058 -0.354906 0.396010 0.130 Uiso 0.538(9) 1 calc R U P B 1
H62B H -0.161195 -0.298445 0.466538 0.130 Uiso 0.538(9) 1 calc R U P B 1
H62C H -0.096285 -0.373617 0.412058 0.130 Uiso 0.538(9) 1 calc R U P B 1
C63A C -0.169(2) -0.1986(12) 0.2934(9) 0.110(5) Uani 0.538(9) 1 d D U P B 1
H63A H -0.269730 -0.218487 0.257049 0.164 Uiso 0.538(9) 1 calc R U P B 1
H63B H -0.064452 -0.205498 0.275282 0.164 Uiso 0.538(9) 1 calc R U P B 1
H63C H -0.154803 -0.130294 0.318530 0.164 Uiso 0.538(9) 1 calc R U P B 1
C64A C -0.334(2) -0.3268(12) 0.2945(8) 0.086(4) Uani 0.538(9) 1 d . U P B 1
H64A H -0.306331 -0.390563 0.282981 0.130 Uiso 0.538(9) 1 calc R U P B 1
H64B H -0.361370 -0.307877 0.254100 0.130 Uiso 0.538(9) 1 calc R U P B 1
H64C H -0.434686 -0.330915 0.316300 0.130 Uiso 0.538(9) 1 calc R U P B 1
O61B O 0.0855(17) -0.1712(12) 0.3994(7) 0.079(4) Uani 0.462(9) 1 d . U P B 2
C61B C -0.0564(17) -0.2067(8) 0.3646(6) 0.056(3) Uani 0.462(9) 1 d D U P B 2
N61B N -0.1747(14) -0.2831(8) 0.3705(6) 0.0595(17) Uani 0.462(9) 1 d D U P B 2
C62B C -0.090(2) -0.1639(12) 0.3120(9) 0.087(3) Uani 0.462(9) 1 d D U P B 2
H62D H -0.197515 -0.142402 0.313864 0.130 Uiso 0.462(9) 1 calc R U P B 2
H62E H -0.101116 -0.212387 0.269272 0.130 Uiso 0.462(9) 1 calc R U P B 2
H62F H 0.006902 -0.107716 0.317059 0.130 Uiso 0.462(9) 1 calc R U P B 2
C63B C -0.111(3) -0.3115(18) 0.4342(11) 0.110(5) Uani 0.462(9) 1 d D U P B 2
H63D H -0.116587 -0.381474 0.422220 0.164 Uiso 0.462(9) 1 calc R U P B 2
H63E H -0.185572 -0.296210 0.466407 0.164 Uiso 0.462(9) 1 calc R U P B 2
H63F H 0.009131 -0.274418 0.453731 0.164 Uiso 0.462(9) 1 calc R U P B 2
C64B C -0.333(2) -0.3414(12) 0.3269(8) 0.074(4) Uani 0.462(9) 1 d . U P B 2
H64D H -0.431338 -0.332572 0.348936 0.111 Uiso 0.462(9) 1 calc R U P B 2
H64E H -0.330292 -0.410255 0.315637 0.111 Uiso 0.462(9) 1 calc R U P B 2
H64F H -0.346714 -0.321276 0.286389 0.111 Uiso 0.462(9) 1 calc R U P B 2
N71A N 0.2541(17) 0.1594(8) 0.9003(6) 0.056(2) Uani 0.651(8) 1 d . U P C 1
C71A C 0.3251(18) 0.2501(6) 0.9336(5) 0.082(3) Uani 0.651(8) 1 d . . P C 1
H71A H 0.415361 0.262792 0.970772 0.098 Uiso 0.651(8) 1 calc R U P C 1
C73A C 0.2851(15) 0.0777(7) 0.9189(5) 0.053(2) Uani 0.651(8) 1 d . U P C 1
H73D H 0.301968 0.029535 0.880343 0.080 Uiso 0.651(8) 1 calc R U P C 1
H73E H 0.185310 0.048610 0.935625 0.080 Uiso 0.651(8) 1 calc R U P C 1
H73F H 0.389488 0.098157 0.953715 0.080 Uiso 0.651(8) 1 calc R U P C 1
C74A C 0.1224(15) 0.1346(8) 0.8383(5) 0.088(3) Uani 0.651(8) 1 d . U P C 1
H74A H 0.016440 0.090439 0.841629 0.132 Uiso 0.651(8) 1 calc R U P C 1
H74B H 0.168779 0.102706 0.800462 0.132 Uiso 0.651(8) 1 calc R U P C 1
H74C H 0.095416 0.194487 0.831988 0.132 Uiso 0.651(8) 1 calc R U P C 1
O71A O 0.2856(13) 0.3179(5) 0.9210(4) 0.101(3) Uani 0.651(8) 1 d . U P C 1
N71B N 0.247(3) 0.1808(17) 0.9104(12) 0.056(2) Uani 0.349(8) 1 d . U P C 2
C71B C 0.150(3) 0.2089(11) 0.8767(7) 0.070(5) Uani 0.349(8) 1 d . . P C 2
H71B H 0.072378 0.158985 0.841142 0.084 Uiso 0.349(8) 1 calc R U P C 2
O71B O 0.136(2) 0.2878(10) 0.8802(7) 0.085(4) Uani 0.349(8) 1 d . U P C 2
C73B C 0.234(4) 0.083(2) 0.9029(15) 0.100(11) Uani 0.349(8) 1 d . U P C 2
H73A H 0.197533 0.066094 0.941718 0.150 Uiso 0.349(8) 1 calc R U P C 2
H73B H 0.346969 0.068505 0.898663 0.150 Uiso 0.349(8) 1 calc R U P C 2
H73C H 0.147781 0.043493 0.862997 0.150 Uiso 0.349(8) 1 calc R U P C 2
C74B C 0.360(3) 0.2545(15) 0.9750(12) 0.088(3) Uani 0.349(8) 1 d . U P C 2
H74D H 0.451758 0.226972 0.991769 0.132 Uiso 0.349(8) 1 calc R U P C 2
H74E H 0.287110 0.268093 1.008210 0.132 Uiso 0.349(8) 1 calc R U P C 2
H74F H 0.411887 0.315316 0.965886 0.132 Uiso 0.349(8) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O21 2.207(2) . ?
Yb1 O23 2.228(2) 2_556 ?
Yb1 O3 2.229(2) 2_565 ?
Yb1 O1 2.244(2) . ?
Yb1 O42 2.290(2) 1_455 ?
Yb1 O51 2.344(2) . ?
Yb1 O52 2.403(2) . ?
Yb1 C51 2.754(3) . ?
Yb2 O22 2.2107(19) . ?
Yb2 O2 2.220(2) . ?
Yb2 O4 2.224(2) 2_665 ?
Yb2 O24 2.251(2) 2_656 ?
Yb2 O52 2.296(2) . ?
Yb2 O41 2.333(2) . ?
Yb2 O42 2.392(2) . ?
Yb2 C41 2.745(3) . ?
C1 C6 1.391(4) . ?
C1 C2 1.399(4) . ?
C1 C7 1.503(4) . ?
C2 C3 1.393(4) . ?
C2 C8 1.510(4) . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(4) . ?
C4 C9 1.494(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.258(4) . ?
C7 O2 1.260(4) . ?
C8 F1 1.337(4) . ?
C8 F3 1.338(4) . ?
C8 F2 1.340(4) . ?
C9 C14 1.389(4) . ?
C9 C10 1.398(4) . ?
C10 C11 1.397(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(4) . ?
C11 C15 1.509(4) . ?
C12 C13 1.389(4) . ?
C12 C16 1.512(4) . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 F4 1.338(5) . ?
C15 F5 1.339(5) . ?
C15 F6 1.346(4) . ?
C16 O3 1.249(4) . ?
C16 O4 1.263(4) . ?
C21A C22A 1.365(12) . ?
C21A C26A 1.432(16) . ?
C21A C27 1.508(4) . ?
C22A C23A 1.411(17) . ?
C22A C28A 1.506(13) . ?
C23A C24A 1.416(9) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.406(13) . ?
C24A C29A 1.496(4) . ?
C25A C26A 1.39(2) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C28A F8A 1.337(9) . ?
C28A F7A 1.346(8) . ?
C28A F9A 1.349(10) . ?
C21B C26B 1.368(19) . ?
C21B C22B 1.432(13) . ?
C21B C27 1.508(4) . ?
C22B C23B 1.393(19) . ?
C22B C28B 1.524(15) . ?
C23B C24B 1.376(11) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.389(15) . ?
C24B C29B 1.496(4) . ?
C25B C26B 1.39(2) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C28B F8B 1.336(10) . ?
C28B F7B 1.341(9) . ?
C28B F9B 1.342(11) . ?
C27 O22 1.250(4) . ?
C27 O21 1.263(4) . ?
C29A C30A 1.374(9) . ?
C29A C34A 1.411(9) . ?
C30A C31A 1.399(14) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.390(10) . ?
C31A C35A 1.507(12) . ?
C32A C33A 1.406(8) . ?
C32A C36 1.510(4) . ?
C33A C34A 1.393(11) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35A F11A 1.334(7) . ?
C35A F10A 1.342(9) . ?
C35A F12A 1.368(9) . ?
C29B C34B 1.375(18) . ?
C29B C30B 1.439(16) . ?
C30B C31B 1.41(3) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.396(19) . ?
C31B C35B 1.50(2) . ?
C32B C33B 1.381(17) . ?
C32B C36 1.510(4) . ?
C33B C34B 1.40(2) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C35B F11B 1.276(14) . ?
C35B F10B 1.322(16) . ?
C35B F12B 1.397(17) . ?
C36 O23 1.255(4) . ?
C36 O24 1.257(3) . ?
O41 C41 1.242(4) . ?
C41 O42 1.308(4) . ?
C41 C42 1.494(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O51 C51 1.244(4) . ?
C51 O52 1.306(4) . ?
C51 C52 1.488(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O61A C61A 1.204(16) . ?
C61A N61A 1.298(17) . ?
C61A C62A 1.527(18) . ?
N61A C64A 1.361(16) . ?
N61A C63A 1.430(17) . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
O61B C61B 1.205(18) . ?
C61B N61B 1.355(18) . ?
C61B C62B 1.436(17) . ?
N61B C64B 1.431(18) . ?
N61B C63B 1.57(2) . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
N71A C71A 1.301(14) . ?
N71A C73A 1.408(16) . ?
N71A C74A 1.491(16) . ?
C71A O71A 1.182(12) . ?
C71A H71A 0.9500 . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
N71B C71B 1.19(3) . ?
N71B C73B 1.39(4) . ?
N71B C74B 1.55(3) . ?
C71B O71B 1.168(18) . ?
C71B H71B 0.9500 . ?
C73B H73A 0.9800 . ?
C73B H73B 0.9800 . ?
C73B H73C 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?

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
O21 Yb1 O23 87.29(8) . 2_556 ?
O21 Yb1 O3 176.51(8) . 2_565 ?
O23 Yb1 O3 95.10(8) 2_556 2_565 ?
O21 Yb1 O1 95.50(8) . . ?
O23 Yb1 O1 154.02(8) 2_556 . ?
O3 Yb1 O1 81.24(8) 2_565 . ?
O21 Yb1 O42 88.74(8) . 1_455 ?
O23 Yb1 O42 76.31(7) 2_556 1_455 ?
O3 Yb1 O42 89.36(8) 2_565 1_455 ?
O1 Yb1 O42 77.94(7) . 1_455 ?
O21 Yb1 O51 101.67(8) . . ?
O23 Yb1 O51 79.59(8) 2_556 . ?
O3 Yb1 O51 81.29(8) 2_565 . ?
O1 Yb1 O51 124.67(8) . . ?
O42 Yb1 O51 153.22(8) 1_455 . ?
O21 Yb1 O52 84.25(8) . . ?
O23 Yb1 O52 130.44(7) 2_556 . ?
O3 Yb1 O52 96.08(8) 2_565 . ?
O1 Yb1 O52 75.51(7) . . ?
O42 Yb1 O52 151.70(7) 1_455 . ?
O51 Yb1 O52 54.89(7) . . ?
O21 Yb1 C51 95.52(9) . . ?
O23 Yb1 C51 105.28(8) 2_556 . ?
O3 Yb1 C51 86.31(8) 2_565 . ?
O1 Yb1 C51 100.16(8) . . ?
O42 Yb1 C51 175.50(8) 1_455 . ?
O51 Yb1 C51 26.73(8) . . ?
O52 Yb1 C51 28.31(8) . . ?
O21 Yb1 Yb2 113.90(6) . 1_455 ?
O23 Yb1 Yb2 65.91(5) 2_556 1_455 ?
O3 Yb1 Yb2 65.02(6) 2_565 1_455 ?
O1 Yb1 Yb2 89.60(6) . 1_455 ?
O42 Yb1 Yb2 28.72(5) 1_455 1_455 ?
O51 Yb1 Yb2 127.78(6) . 1_455 ?
O52 Yb1 Yb2 157.85(5) . 1_455 ?
C51 Yb1 Yb2 148.04(6) . 1_455 ?
O21 Yb1 Yb2 63.62(6) . . ?
O23 Yb1 Yb2 138.90(5) 2_556 . ?
O3 Yb1 Yb2 115.52(6) 2_565 . ?
O1 Yb1 Yb2 62.82(6) . . ?
O42 Yb1 Yb2 127.52(5) 1_455 . ?
O51 Yb1 Yb2 78.85(6) . . ?
O52 Yb1 Yb2 27.36(5) . . ?
C51 Yb1 Yb2 53.88(6) . . ?
Yb2 Yb1 Yb2 150.962(5) 1_455 . ?
O22 Yb2 O2 96.02(8) . . ?
O22 Yb2 O4 174.20(8) . 2_665 ?
O2 Yb2 O4 87.34(8) . 2_665 ?
O22 Yb2 O24 80.78(8) . 2_656 ?
O2 Yb2 O24 152.96(8) . 2_656 ?
O4 Yb2 O24 94.07(8) 2_665 2_656 ?
O22 Yb2 O52 88.27(8) . . ?
O2 Yb2 O52 75.85(7) . . ?
O4 Yb2 O52 87.97(8) 2_665 . ?
O24 Yb2 O52 77.22(7) 2_656 . ?
O22 Yb2 O41 82.33(8) . . ?
O2 Yb2 O41 79.76(8) . . ?
O4 Yb2 O41 102.96(8) 2_665 . ?
O24 Yb2 O41 125.81(7) 2_656 . ?
O52 Yb2 O41 152.75(8) . . ?
O22 Yb2 O42 96.80(8) . . ?
O2 Yb2 O42 130.52(7) . . ?
O4 Yb2 O42 84.50(7) 2_665 . ?
O24 Yb2 O42 76.42(7) 2_656 . ?
O52 Yb2 O42 151.94(7) . . ?
O41 Yb2 O42 55.11(7) . . ?
O22 Yb2 C41 87.43(8) . . ?
O2 Yb2 C41 105.37(8) . . ?
O4 Yb2 C41 96.26(8) 2_665 . ?
O24 Yb2 C41 101.32(8) 2_656 . ?
O52 Yb2 C41 175.64(8) . . ?
O41 Yb2 C41 26.78(8) . . ?
O42 Yb2 C41 28.46(8) . . ?
O22 Yb2 Yb1 115.64(6) . 1_655 ?
O2 Yb2 Yb1 138.86(5) . 1_655 ?
O4 Yb2 Yb1 63.68(6) 2_665 1_655 ?
O24 Yb2 Yb1 63.14(5) 2_656 1_655 ?
O52 Yb2 Yb1 127.58(5) . 1_655 ?
O41 Yb2 Yb1 79.28(6) . 1_655 ?
O42 Yb2 Yb1 27.39(5) . 1_655 ?
C41 Yb2 Yb1 54.12(6) . 1_655 ?
O22 Yb2 Yb1 64.12(6) . . ?
O2 Yb2 Yb1 65.79(5) . . ?
O4 Yb2 Yb1 113.39(6) 2_665 . ?
O24 Yb2 Yb1 89.12(5) 2_656 . ?
O52 Yb2 Yb1 28.75(5) . . ?
O41 Yb2 Yb1 127.30(6) . . ?
O42 Yb2 Yb1 158.00(5) . . ?
C41 Yb2 Yb1 147.86(6) . . ?
Yb1 Yb2 Yb1 150.962(5) 1_655 . ?
C6 C1 C2 118.3(3) . . ?
C6 C1 C7 115.6(3) . . ?
C2 C1 C7 126.0(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C8 118.2(3) . . ?
C1 C2 C8 121.2(2) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C9 119.4(3) . . ?
C3 C4 C9 122.1(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C1 C6 C5 121.1(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 O2 124.3(2) . . ?
O1 C7 C1 118.8(3) . . ?
O2 C7 C1 116.8(2) . . ?
C7 O1 Yb1 131.47(19) . . ?
C7 O2 Yb2 132.89(18) . . ?
F1 C8 F3 106.9(3) . . ?
F1 C8 F2 106.5(3) . . ?
F3 C8 F2 106.3(3) . . ?
F1 C8 C2 111.7(2) . . ?
F3 C8 C2 112.4(3) . . ?
F2 C8 C2 112.6(3) . . ?
C14 C9 C10 118.3(3) . . ?
C14 C9 C4 120.6(3) . . ?
C10 C9 C4 121.1(3) . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 C15 117.7(3) . . ?
C12 C11 C15 122.2(3) . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 C16 116.8(3) . . ?
C11 C12 C16 124.9(3) . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 120.7(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
F4 C15 F5 107.2(3) . . ?
F4 C15 F6 106.5(3) . . ?
F5 C15 F6 105.9(3) . . ?
F4 C15 C11 112.5(3) . . ?
F5 C15 C11 112.9(3) . . ?
F6 C15 C11 111.3(3) . . ?
O3 C16 O4 125.0(3) . . ?
O3 C16 C12 119.0(3) . . ?
O4 C16 C12 116.0(2) . . ?
C16 O3 Yb1 139.11(19) . 2_565 ?
C16 O4 Yb2 143.36(19) . 2_665 ?
C22A C21A C26A 119.5(8) . . ?
C22A C21A C27 124.7(6) . . ?
C26A C21A C27 115.6(7) . . ?
C21A C22A C23A 120.7(9) . . ?
C21A C22A C28A 122.3(10) . . ?
C23A C22A C28A 116.8(9) . . ?
C22A C23A C24A 120.4(8) . . ?
C22A C23A H23A 119.8 . . ?
C24A C23A H23A 119.8 . . ?
C25A C24A C23A 118.1(7) . . ?
C25A C24A C29A 119.9(5) . . ?
C23A C24A C29A 122.0(5) . . ?
C26A C25A C24A 121.2(11) . . ?
C26A C25A H25A 119.4 . . ?
C24A C25A H25A 119.4 . . ?
C25A C26A C21A 119.7(12) . . ?
C25A C26A H26A 120.1 . . ?
C21A C26A H26A 120.1 . . ?
F8A C28A F7A 106.7(7) . . ?
F8A C28A F9A 107.4(6) . . ?
F7A C28A F9A 105.8(6) . . ?
F8A C28A C22A 111.8(7) . . ?
F7A C28A C22A 111.7(7) . . ?
F9A C28A C22A 113.0(7) . . ?
C26B C21B C22B 117.2(10) . . ?
C26B C21B C27 116.9(8) . . ?
C22B C21B C27 125.9(6) . . ?
C23B C22B C21B 119.5(10) . . ?
C23B C22B C28B 118.3(10) . . ?
C21B C22B C28B 122.1(11) . . ?
C24B C23B C22B 121.8(9) . . ?
C24B C23B H23B 119.1 . . ?
C22B C23B H23B 119.1 . . ?
C23B C24B C25B 118.8(8) . . ?
C23B C24B C29B 122.1(5) . . ?
C25B C24B C29B 119.1(6) . . ?
C24B C25B C26B 119.8(13) . . ?
C24B C25B H25B 120.1 . . ?
C26B C25B H25B 120.1 . . ?
C21B C26B C25B 122.8(15) . . ?
C21B C26B H26B 118.6 . . ?
C25B C26B H26B 118.6 . . ?
F8B C28B F7B 106.2(7) . . ?
F8B C28B F9B 107.5(7) . . ?
F7B C28B F9B 106.4(8) . . ?
F8B C28B C22B 113.4(8) . . ?
F7B C28B C22B 110.8(8) . . ?
F9B C28B C22B 112.0(7) . . ?
O22 C27 O21 124.4(2) . . ?
O22 C27 C21A 119.2(3) . . ?
O21 C27 C21A 116.4(3) . . ?
O22 C27 C21B 119.2(3) . . ?
O21 C27 C21B 116.4(3) . . ?
C27 O21 Yb1 143.35(19) . . ?
C27 O22 Yb2 140.26(19) . . ?
C30A C29A C34A 118.8(5) . . ?
C30A C29A C24A 122.7(4) . . ?
C34A C29A C24A 118.3(4) . . ?
C29A C30A C31A 121.2(7) . . ?
C29A C30A H30A 119.4 . . ?
C31A C30A H30A 119.4 . . ?
C32A C31A C30A 120.8(8) . . ?
C32A C31A C35A 121.1(8) . . ?
C30A C31A C35A 118.0(8) . . ?
C31A C32A C33A 118.1(6) . . ?
C31A C32A C36 126.8(5) . . ?
C33A C32A C36 115.0(4) . . ?
C34A C33A C32A 121.0(6) . . ?
C34A C33A H33A 119.5 . . ?
C32A C33A H33A 119.5 . . ?
C33A C34A C29A 120.0(6) . . ?
C33A C34A H34A 120.0 . . ?
C29A C34A H34A 120.0 . . ?
F11A C35A F10A 107.2(6) . . ?
F11A C35A F12A 105.4(6) . . ?
F10A C35A F12A 105.6(6) . . ?
F11A C35A C31A 113.8(6) . . ?
F10A C35A C31A 113.2(7) . . ?
F12A C35A C31A 111.1(6) . . ?
C34B C29B C30B 117.4(10) . . ?
C34B C29B C24B 121.2(8) . . ?
C30B C29B C24B 121.3(7) . . ?
C31B C30B C29B 119.6(13) . . ?
C31B C30B H30B 120.2 . . ?
C29B C30B H30B 120.2 . . ?
C32B C31B C30B 120.0(15) . . ?
C32B C31B C35B 122.3(16) . . ?
C30B C31B C35B 117.7(15) . . ?
C33B C32B C31B 119.6(11) . . ?
C33B C32B C36 114.7(7) . . ?
C31B C32B C36 125.2(9) . . ?
C32B C33B C34B 119.8(14) . . ?
C32B C33B H33B 120.1 . . ?
C34B C33B H33B 120.1 . . ?
C29B C34B C33B 122.4(15) . . ?
C29B C34B H34B 118.8 . . ?
C33B C34B H34B 118.8 . . ?
F11B C35B F10B 110.3(12) . . ?
F11B C35B F12B 105.8(11) . . ?
F10B C35B F12B 105.5(11) . . ?
F11B C35B C31B 113.4(12) . . ?
F10B C35B C31B 111.2(12) . . ?
F12B C35B C31B 110.2(12) . . ?
O23 C36 O24 124.5(3) . . ?
O23 C36 C32B 116.6(3) . . ?
O24 C36 C32B 118.8(3) . . ?
O23 C36 C32A 116.6(3) . . ?
O24 C36 C32A 118.8(3) . . ?
C36 O23 Yb1 133.41(19) . 2_556 ?
C36 O24 Yb2 131.27(19) . 2_656 ?
C41 O41 Yb2 95.43(18) . . ?
O41 C41 O42 118.0(3) . . ?
O41 C41 C42 122.5(3) . . ?
O42 C41 C42 119.4(3) . . ?
O41 C41 Yb2 57.79(16) . . ?
O42 C41 Yb2 60.60(15) . . ?
C42 C41 Yb2 172.3(2) . . ?
C41 O42 Yb1 136.68(19) . 1_655 ?
C41 O42 Yb2 90.94(18) . . ?
Yb1 O42 Yb2 123.89(9) 1_655 . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C51 O51 Yb1 95.33(18) . . ?
O51 C51 O52 118.2(3) . . ?
O51 C51 C52 122.4(3) . . ?
O52 C51 C52 119.3(3) . . ?
O51 C51 Yb1 57.95(16) . . ?
O52 C51 Yb1 60.75(15) . . ?
C52 C51 Yb1 171.8(2) . . ?
C51 O52 Yb2 136.36(18) . . ?
C51 O52 Yb1 90.95(17) . . ?
Yb2 O52 Yb1 123.89(9) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O61A C61A N61A 127.6(13) . . ?
O61A C61A C62A 128.8(14) . . ?
N61A C61A C62A 103.3(12) . . ?
C61A N61A C64A 142.1(12) . . ?
C61A N61A C63A 121.7(12) . . ?
C64A N61A C63A 95.8(12) . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C61A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
N61A C63A H63A 109.5 . . ?
N61A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
N61A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
N61A C64A H64A 109.5 . . ?
N61A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
N61A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
O61B C61B N61B 125.1(14) . . ?
O61B C61B C62B 113.9(15) . . ?
N61B C61B C62B 120.9(13) . . ?
C61B N61B C64B 130.5(13) . . ?
C61B N61B C63B 110.5(14) . . ?
C64B N61B C63B 118.9(15) . . ?
C61B C62B H62D 109.5 . . ?
C61B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C61B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
N61B C63B H63D 109.5 . . ?
N61B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
N61B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
N61B C64B H64D 109.5 . . ?
N61B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
N61B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C71A N71A C73A 125.5(12) . . ?
C71A N71A C74A 120.4(11) . . ?
C73A N71A C74A 114.1(10) . . ?
O71A C71A N71A 124.8(13) . . ?
O71A C71A H71A 117.6 . . ?
N71A C71A H71A 117.6 . . ?
N71A C73A H73D 109.5 . . ?
N71A C73A H73E 109.5 . . ?
H73D C73A H73E 109.5 . . ?
N71A C73A H73F 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
N71A C74A H74A 109.5 . . ?
N71A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
N71A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C71B N71B C73B 122(2) . . ?
C71B N71B C74B 118(2) . . ?
C73B N71B C74B 117(2) . . ?
O71B C71B N71B 130(2) . . ?
O71B C71B H71B 114.8 . . ?
N71B C71B H71B 114.8 . . ?
N71B C73B H73A 109.5 . . ?
N71B C73B H73B 109.5 . . ?
H73A C73B H73B 109.5 . . ?
N71B C73B H73C 109.5 . . ?
H73A C73B H73C 109.5 . . ?
H73B C73B H73C 109.5 . . ?
N71B C74B H74D 109.5 . . ?
N71B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
N71B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?

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
C6 C1 C2 C3 0.3(5) . . . . ?
C7 C1 C2 C3 -176.2(3) . . . . ?
C6 C1 C2 C8 -178.4(3) . . . . ?
C7 C1 C2 C8 5.1(5) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C8 C2 C3 C4 179.6(3) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C2 C3 C4 C9 -179.5(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C9 C4 C5 C6 178.5(3) . . . . ?
C2 C1 C6 C5 -1.4(5) . . . . ?
C7 C1 C6 C5 175.4(3) . . . . ?
C4 C5 C6 C1 1.4(6) . . . . ?
C6 C1 C7 O1 -126.3(3) . . . . ?
C2 C1 C7 O1 50.2(4) . . . . ?
C6 C1 C7 O2 49.1(4) . . . . ?
C2 C1 C7 O2 -134.3(3) . . . . ?
O2 C7 O1 Yb1 -68.8(4) . . . . ?
C1 C7 O1 Yb1 106.2(3) . . . . ?
O1 C7 O2 Yb2 51.6(4) . . . . ?
C1 C7 O2 Yb2 -123.5(2) . . . . ?
C3 C2 C8 F1 -20.6(5) . . . . ?
C1 C2 C8 F1 158.2(3) . . . . ?
C3 C2 C8 F3 -140.7(3) . . . . ?
C1 C2 C8 F3 38.1(4) . . . . ?
C3 C2 C8 F2 99.3(3) . . . . ?
C1 C2 C8 F2 -81.9(4) . . . . ?
C5 C4 C9 C14 23.7(5) . . . . ?
C3 C4 C9 C14 -157.6(3) . . . . ?
C5 C4 C9 C10 -153.5(3) . . . . ?
C3 C4 C9 C10 25.3(5) . . . . ?
C14 C9 C10 C11 -1.0(5) . . . . ?
C4 C9 C10 C11 176.2(3) . . . . ?
C9 C10 C11 C12 -2.0(5) . . . . ?
C9 C10 C11 C15 -178.2(3) . . . . ?
C10 C11 C12 C13 2.6(5) . . . . ?
C15 C11 C12 C13 178.7(3) . . . . ?
C10 C11 C12 C16 -178.1(3) . . . . ?
C15 C11 C12 C16 -2.0(5) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C16 C12 C13 C14 -179.7(3) . . . . ?
C10 C9 C14 C13 3.3(5) . . . . ?
C4 C9 C14 C13 -173.9(3) . . . . ?
C12 C13 C14 C9 -2.7(5) . . . . ?
C10 C11 C15 F4 132.3(3) . . . . ?
C12 C11 C15 F4 -43.9(5) . . . . ?
C10 C11 C15 F5 -106.2(4) . . . . ?
C12 C11 C15 F5 77.6(4) . . . . ?
C10 C11 C15 F6 12.8(5) . . . . ?
C12 C11 C15 F6 -163.4(3) . . . . ?
C13 C12 C16 O3 139.1(3) . . . . ?
C11 C12 C16 O3 -40.2(4) . . . . ?
C13 C12 C16 O4 -39.8(4) . . . . ?
C11 C12 C16 O4 140.9(3) . . . . ?
O4 C16 O3 Yb1 25.9(5) . . . 2_565 ?
C12 C16 O3 Yb1 -152.9(2) . . . 2_565 ?
O3 C16 O4 Yb2 -1.5(5) . . . 2_665 ?
C12 C16 O4 Yb2 177.3(2) . . . 2_665 ?
C26A C21A C22A C23A -5.6(10) . . . . ?
C27 C21A C22A C23A 178.3(5) . . . . ?
C26A C21A C22A C28A 179.3(7) . . . . ?
C27 C21A C22A C28A 3.1(10) . . . . ?
C21A C22A C23A C24A 2.7(11) . . . . ?
C28A C22A C23A C24A 178.1(6) . . . . ?
C22A C23A C24A C25A 2.3(9) . . . . ?
C22A C23A C24A C29A -177.3(6) . . . . ?
C23A C24A C25A C26A -4.5(9) . . . . ?
C29A C24A C25A C26A 175.2(6) . . . . ?
C24A C25A C26A C21A 1.7(11) . . . . ?
C22A C21A C26A C25A 3.5(10) . . . . ?
C27 C21A C26A C25A 179.9(6) . . . . ?
C21A C22A C28A F8A 41.4(11) . . . . ?
C23A C22A C28A F8A -134.0(7) . . . . ?
C21A C22A C28A F7A 160.9(7) . . . . ?
C23A C22A C28A F7A -14.4(11) . . . . ?
C21A C22A C28A F9A -79.9(9) . . . . ?
C23A C22A C28A F9A 104.8(8) . . . . ?
C26B C21B C22B C23B 2.2(12) . . . . ?
C27 C21B C22B C23B -176.9(6) . . . . ?
C26B C21B C22B C28B -174.8(8) . . . . ?
C27 C21B C22B C28B 6.2(12) . . . . ?
C21B C22B C23B C24B -3.3(13) . . . . ?
C28B C22B C23B C24B 173.7(8) . . . . ?
C22B C23B C24B C25B 2.1(11) . . . . ?
C22B C23B C24B C29B -174.8(7) . . . . ?
C23B C24B C25B C26B 0.1(10) . . . . ?
C29B C24B C25B C26B 177.2(6) . . . . ?
C22B C21B C26B C25B 0.0(11) . . . . ?
C27 C21B C26B C25B 179.2(7) . . . . ?
C24B C25B C26B C21B -1.2(12) . . . . ?
C23B C22B C28B F8B -131.4(9) . . . . ?
C21B C22B C28B F8B 45.6(12) . . . . ?
C23B C22B C28B F7B -12.0(13) . . . . ?
C21B C22B C28B F7B 165.0(8) . . . . ?
C23B C22B C28B F9B 106.7(10) . . . . ?
C21B C22B C28B F9B -76.3(10) . . . . ?
C22A C21A C27 O22 42.1(6) . . . . ?
C26A C21A C27 O22 -134.2(5) . . . . ?
C22A C21A C27 O21 -139.3(5) . . . . ?
C26A C21A C27 O21 44.4(5) . . . . ?
C26B C21B C27 O22 -156.1(5) . . . . ?
C22B C21B C27 O22 22.9(7) . . . . ?
C26B C21B C27 O21 22.5(6) . . . . ?
C22B C21B C27 O21 -158.5(6) . . . . ?
O22 C27 O21 Yb1 5.5(6) . . . . ?
C21A C27 O21 Yb1 -173.0(2) . . . . ?
C21B C27 O21 Yb1 -173.0(2) . . . . ?
O21 C27 O22 Yb2 -29.4(5) . . . . ?
C21A C27 O22 Yb2 149.1(2) . . . . ?
C21B C27 O22 Yb2 149.1(2) . . . . ?
C25A C24A C29A C30A 156.1(5) . . . . ?
C23A C24A C29A C30A -24.3(6) . . . . ?
C25A C24A C29A C34A -28.9(6) . . . . ?
C23A C24A C29A C34A 150.8(5) . . . . ?
C34A C29A C30A C31A 1.0(8) . . . . ?
C24A C29A C30A C31A 176.0(5) . . . . ?
C29A C30A C31A C32A 0.7(9) . . . . ?
C29A C30A C31A C35A -178.6(5) . . . . ?
C30A C31A C32A C33A -3.2(8) . . . . ?
C35A C31A C32A C33A 176.1(6) . . . . ?
C30A C31A C32A C36 177.5(4) . . . . ?
C35A C31A C32A C36 -3.2(9) . . . . ?
C31A C32A C33A C34A 4.1(8) . . . . ?
C36 C32A C33A C34A -176.5(5) . . . . ?
C32A C33A C34A C29A -2.6(9) . . . . ?
C30A C29A C34A C33A 0.0(8) . . . . ?
C24A C29A C34A C33A -175.3(5) . . . . ?
C32A C31A C35A F11A -159.4(6) . . . . ?
C30A C31A C35A F11A 19.9(10) . . . . ?
C32A C31A C35A F10A -36.7(9) . . . . ?
C30A C31A C35A F10A 142.6(6) . . . . ?
C32A C31A C35A F12A 81.8(8) . . . . ?
C30A C31A C35A F12A -98.9(7) . . . . ?
C23B C24B C29B C34B -161.1(8) . . . . ?
C25B C24B C29B C34B 21.9(8) . . . . ?
C23B C24B C29B C30B 16.2(9) . . . . ?
C25B C24B C29B C30B -160.8(8) . . . . ?
C34B C29B C30B C31B -4.5(16) . . . . ?
C24B C29B C30B C31B 178.1(11) . . . . ?
C29B C30B C31B C32B -4(2) . . . . ?
C29B C30B C31B C35B 177.0(12) . . . . ?
C30B C31B C32B C33B 11.2(19) . . . . ?
C35B C31B C32B C33B -170.2(12) . . . . ?
C30B C31B C32B C36 -177.9(10) . . . . ?
C35B C31B C32B C36 0.7(19) . . . . ?
C31B C32B C33B C34B -9.0(15) . . . . ?
C36 C32B C33B C34B 179.2(9) . . . . ?
C30B C29B C34B C33B 6.9(15) . . . . ?
C24B C29B C34B C33B -175.7(9) . . . . ?
C32B C33B C34B C29B -0.2(17) . . . . ?
C32B C31B C35B F11B -157.2(13) . . . . ?
C30B C31B C35B F11B 21(2) . . . . ?
C32B C31B C35B F10B -32.3(19) . . . . ?
C30B C31B C35B F10B 146.4(14) . . . . ?
C32B C31B C35B F12B 84.4(17) . . . . ?
C30B C31B C35B F12B -97.0(16) . . . . ?
C33B C32B C36 O23 -73.6(7) . . . . ?
C31B C32B C36 O23 115.1(9) . . . . ?
C33B C32B C36 O24 102.0(6) . . . . ?
C31B C32B C36 O24 -69.3(10) . . . . ?
C31A C32A C36 O23 132.6(5) . . . . ?
C33A C32A C36 O23 -46.7(5) . . . . ?
C31A C32A C36 O24 -51.7(5) . . . . ?
C33A C32A C36 O24 128.9(4) . . . . ?
O24 C36 O23 Yb1 -49.2(4) . . . 2_556 ?
C32B C36 O23 Yb1 126.1(2) . . . 2_556 ?
C32A C36 O23 Yb1 126.1(2) . . . 2_556 ?
O23 C36 O24 Yb2 67.7(4) . . . 2_656 ?
C32B C36 O24 Yb2 -107.5(3) . . . 2_656 ?
C32A C36 O24 Yb2 -107.5(3) . . . 2_656 ?
Yb2 O41 C41 O42 7.3(3) . . . . ?
Yb2 O41 C41 C42 -170.9(2) . . . . ?
O41 C41 O42 Yb1 139.0(2) . . . 1_655 ?
C42 C41 O42 Yb1 -42.7(4) . . . 1_655 ?
Yb2 C41 O42 Yb1 146.1(2) . . . 1_655 ?
O41 C41 O42 Yb2 -7.1(3) . . . . ?
C42 C41 O42 Yb2 171.2(2) . . . . ?
Yb1 O51 C51 O52 7.9(3) . . . . ?
Yb1 O51 C51 C52 -170.3(3) . . . . ?
O51 C51 O52 Yb2 138.0(2) . . . . ?
C52 C51 O52 Yb2 -43.7(4) . . . . ?
Yb1 C51 O52 Yb2 145.6(2) . . . . ?
O51 C51 O52 Yb1 -7.7(3) . . . . ?
C52 C51 O52 Yb1 170.6(3) . . . . ?
O61A C61A N61A C64A 178.0(17) . . . . ?
C62A C61A N61A C64A -8(2) . . . . ?
O61A C61A N61A C63A 8(2) . . . . ?
C62A C61A N61A C63A -178.6(12) . . . . ?
O61B C61B N61B C64B -168.6(15) . . . . ?
C62B C61B N61B C64B 8(2) . . . . ?
O61B C61B N61B C63B 6.8(19) . . . . ?
C62B C61B N61B C63B -176.6(15) . . . . ?
C73A N71A C71A O71A -172.2(13) . . . . ?
C74A N71A C71A O71A 5(2) . . . . ?
C73B N71B C71B O71B 173(2) . . . . ?
C74B N71B C71B O71B 9(4) . . . . ?

_refine_diff_density_max         0.883
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.090

