#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:09:36 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 293294 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/86/7248668.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248668
loop_
_publ_author_name
'Sickinger, Annika'
'Grasser, Maxime'
'Baguenard, Bruno'
'Bensalah-Ledoux, Amina'
'Guy, Laure'
'Bui, Anh Thy'
'Guyot, Yannick'
'Dorcet, Vincent'
'Pointillart, Fabrice'
'Cador, Olivier'
'Guy, Stéphan'
'Maury, Olivier'
'Le Guennic, Boris'
'Riobé, François'
_publ_section_title
;
 Temperature-dependent NIR-CPL spectra of chiral Yb(III) complexes.
;
_journal_issue                   21
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              15776
_journal_page_last               15783
_journal_paper_doi               10.1039/d4cp01286k
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C156 H168 F9 N12 O15 S3 Yb'
_chemical_formula_sum            'C156 H168 F9 N12 O15 S3 Yb'
_chemical_formula_weight         2891.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-02-13 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.207(4)
_cell_length_b                   26.800(5)
_cell_length_c                   31.519(5)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.5416
_cell_measurement_theta_min      2.2438
_cell_measurement_wavelength     0.710730
_cell_volume                     18758(6)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0319437
_diffrn_orient_matrix_UB_12      0.0026923
_diffrn_orient_matrix_UB_13      -0.0222451
_diffrn_orient_matrix_UB_21      0.0313735
_diffrn_orient_matrix_UB_22      0.0083002
_diffrn_orient_matrix_UB_23      -0.0216379
_diffrn_orient_matrix_UB_31      0.0048073
_diffrn_orient_matrix_UB_32      -0.0362796
_diffrn_orient_matrix_UB_33      -0.0066012
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1194
_diffrn_reflns_av_unetI/netI     0.1244
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            147455
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_min         1.757
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_description       prism
_exptl_crystal_F_000             6028
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.020(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1753
_refine_ls_number_reflns         43140
_refine_ls_number_restraints     1289
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1143P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2221
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                22420
_reflns_number_total             43140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4cp01286k3.cif
_cod_data_source_block           ATB94
_cod_depositor_comments
'Adding full bibliography for 7248667--7248668.cif.'
_cod_database_code               7248668
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.25215(2) 0.51238(2) 0.23757(2) 0.04991(13) Uani 1 1 d . . . . .
N1 N 0.4114(4) 0.6133(4) 0.2435(3) 0.082(3) Uani 1 1 d . . . . .
H1 H 0.436642 0.626007 0.224859 0.098 Uiso 1 1 calc R U . . .
N2 N 0.3188(4) 0.5380(3) 0.1790(2) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.2381(5) 0.4675(3) 0.1014(2) 0.066(3) Uani 1 1 d . . . . .
H3N H 0.258645 0.473056 0.077965 0.079 Uiso 1 1 calc R U . . .
N101 N 0.1684(4) 0.6578(3) 0.2036(2) 0.061(2) Uani 1 1 d . . . . .
H101 H 0.156349 0.684145 0.217995 0.073 Uiso 1 1 calc R U . . .
N102 N 0.2118(4) 0.5759(3) 0.2865(2) 0.0435(18) Uani 1 1 d . . . . .
N103 N 0.2569(5) 0.5106(3) 0.3791(2) 0.057(2) Uani 1 1 d . . . . .
H10N H 0.243825 0.530567 0.399268 0.068 Uiso 1 1 calc R U . . .
N104 N 0.0066(10) 0.8265(7) 0.5205(6) 0.174(4) Uani 1 1 d D U . . .
N201 N 0.0740(5) 0.4414(4) 0.2605(3) 0.073(3) Uani 1 1 d . . . . .
H201 H 0.061334 0.411237 0.266891 0.087 Uiso 1 1 calc R U . . .
N202 N 0.2333(5) 0.4222(3) 0.2499(2) 0.066(3) Uani 1 1 d . . . . .
N203 N 0.3886(6) 0.3895(5) 0.2436(3) 0.096(4) Uani 1 1 d . . . . .
H20N H 0.386771 0.356864 0.246314 0.116 Uiso 1 1 calc R U . . .
O1 O 0.3310(4) 0.5659(3) 0.2567(2) 0.068(2) Uani 1 1 d . . . . .
O2 O 0.2263(3) 0.4789(2) 0.17138(18) 0.0512(17) Uani 1 1 d . . . . .
O101 O 0.2055(3) 0.5806(3) 0.20476(19) 0.0545(18) Uani 1 1 d . . . . .
O102 O 0.2633(3) 0.4936(3) 0.30988(18) 0.061(2) Uani 1 1 d . . . . .
O201 O 0.1518(3) 0.4917(3) 0.2468(2) 0.0556(17) Uani 1 1 d . . . . .
O202 O 0.3374(3) 0.4619(4) 0.2380(2) 0.070(2) Uani 1 1 d . . . . .
C1 C 0.3437(7) 0.6631(7) 0.3454(5) 0.089(5) Uani 1 1 d . . . . .
C2 C 0.3601(6) 0.6238(6) 0.3752(4) 0.081(4) Uani 1 1 d . . . . .
H2 H 0.387336 0.598096 0.367316 0.097 Uiso 1 1 calc R U . . .
C3 C 0.3353(8) 0.6251(7) 0.4148(5) 0.105(5) Uani 1 1 d . . . . .
H3 H 0.344880 0.599591 0.434585 0.126 Uiso 1 1 calc R U . . .
C4 C 0.2959(8) 0.6633(8) 0.4266(5) 0.105(5) Uani 1 1 d . . . . .
H4 H 0.279210 0.662962 0.454378 0.126 Uiso 1 1 calc R U . . .
C5 C 0.2804(6) 0.7013(6) 0.3994(5) 0.086(4) Uani 1 1 d . . . . .
H5 H 0.254674 0.727535 0.408592 0.103 Uiso 1 1 calc R U . . .
C6 C 0.3031(7) 0.7009(6) 0.3577(5) 0.082(4) Uani 1 1 d . . . . .
C7 C 0.2863(7) 0.7372(6) 0.3289(5) 0.086(4) Uani 1 1 d . . . . .
H7 H 0.259419 0.762812 0.337705 0.103 Uiso 1 1 calc R U . . .
C8 C 0.3071(8) 0.7375(7) 0.2880(6) 0.108(5) Uani 1 1 d . . . . .
H8 H 0.292972 0.761612 0.268307 0.130 Uiso 1 1 calc R U . . .
C9 C 0.3493(8) 0.7017(6) 0.2757(5) 0.102(5) Uani 1 1 d . . . . .
H9 H 0.364742 0.703887 0.247671 0.122 Uiso 1 1 calc R U . . .
C10 C 0.3705(6) 0.6637(6) 0.3009(4) 0.078(4) Uani 1 1 d . . . . .
C11 C 0.4165(6) 0.6269(6) 0.2892(4) 0.081(4) Uani 1 1 d . . . . .
H11 H 0.410040 0.596091 0.306556 0.097 Uiso 1 1 calc R U . . .
C12 C 0.4812(8) 0.6474(10) 0.2985(6) 0.150(10) Uani 1 1 d . . . . .
H12A H 0.480649 0.683955 0.297487 0.225 Uiso 1 1 calc R U . . .
H12B H 0.509324 0.634696 0.277100 0.225 Uiso 1 1 calc R U . . .
H12C H 0.494155 0.636426 0.326715 0.225 Uiso 1 1 calc R U . . .
C13 C 0.3698(6) 0.5831(5) 0.2313(4) 0.074(3) Uani 1 1 d . . . . .
C14 C 0.3660(5) 0.5678(4) 0.1855(3) 0.060(3) Uani 1 1 d . . . . .
C15 C 0.4049(5) 0.5796(5) 0.1539(4) 0.071(3) Uani 1 1 d . . . . .
H15 H 0.437897 0.601223 0.159281 0.086 Uiso 1 1 calc R U . . .
C16 C 0.3962(5) 0.5598(4) 0.1129(3) 0.062(3) Uani 1 1 d . . . . .
C17 C 0.3470(5) 0.5304(4) 0.1055(3) 0.060(3) Uani 1 1 d . . . . .
H17 H 0.338852 0.517524 0.077976 0.072 Uiso 1 1 calc R U . . .
C18 C 0.3097(5) 0.5200(4) 0.1390(3) 0.051(2) Uani 1 1 d . . . . .
C19 C 0.2570(5) 0.4879(3) 0.1376(2) 0.045(2) Uani 1 1 d . . . . .
C20 C 0.1839(6) 0.4361(5) 0.0994(4) 0.073(3) Uani 1 1 d . U . . .
H20 H 0.150841 0.453444 0.115105 0.088 Uiso 1 1 calc R U . . .
C21 C 0.1646(8) 0.4301(6) 0.0531(4) 0.102(5) Uani 1 1 d . . . . .
H21A H 0.153979 0.462801 0.041354 0.153 Uiso 1 1 calc R U . . .
H21B H 0.129529 0.407925 0.051556 0.153 Uiso 1 1 calc R U . . .
H21C H 0.197787 0.415707 0.036677 0.153 Uiso 1 1 calc R U . . .
C22 C 0.1941(7) 0.3858(5) 0.1199(4) 0.080(3) Uani 1 1 d . U . . .
C23 C 0.2500(11) 0.3641(5) 0.1186(4) 0.100(3) Uani 1 1 d . U . . .
H23 H 0.282863 0.380524 0.105316 0.120 Uiso 1 1 calc R U . . .
C24 C 0.2579(11) 0.3144(6) 0.1385(5) 0.113(4) Uani 1 1 d . U . . .
H24 H 0.295757 0.297969 0.138525 0.136 Uiso 1 1 calc R U . . .
C25 C 0.2074(10) 0.2929(7) 0.1571(6) 0.115(5) Uani 1 1 d . U . . .
H25 H 0.211686 0.261274 0.170255 0.138 Uiso 1 1 calc R U . . .
C26 C 0.1572(6) 0.3129(4) 0.1573(4) 0.103(5) Uani 1 1 d G U . . .
C27 C 0.1110(8) 0.2864(4) 0.1768(3) 0.131(8) Uani 1 1 d G . . . .
H27 H 0.118724 0.254293 0.188408 0.158 Uiso 1 1 calc R U . . .
C28 C 0.0536(7) 0.3068(5) 0.1793(3) 0.140(9) Uani 1 1 d G . . . .
H28 H 0.022051 0.288675 0.192631 0.168 Uiso 1 1 calc R U . . .
C29 C 0.0423(5) 0.3538(6) 0.1624(4) 0.134(7) Uani 1 1 d G . . . .
H29 H 0.003051 0.367717 0.164069 0.161 Uiso 1 1 calc R U . . .
C30 C 0.0884(6) 0.3803(4) 0.1429(3) 0.109(6) Uani 1 1 d G . . . .
H30 H 0.080725 0.412377 0.131283 0.131 Uiso 1 1 calc R U . . .
C31 C 0.1459(5) 0.3599(4) 0.1404(3) 0.088(5) Uani 1 1 d G . . . .
C32 C 0.4352(6) 0.5708(5) 0.0781(4) 0.079(4) Uani 1 1 d . . . . .
C33 C 0.4672(7) 0.5787(6) 0.0478(4) 0.091(4) Uani 1 1 d . . . . .
C34 C 0.5060(7) 0.5857(6) 0.0139(4) 0.092(3) Uani 0.341(12) 1 d D U P A 1
C35 C 0.501(3) 0.5551(18) -0.0216(10) 0.094(3) Uani 0.341(12) 1 d D U P A 1
H35 H 0.480660 0.524050 -0.020279 0.113 Uiso 0.341(12) 1 calc R U P A 1
C36 C 0.529(2) 0.5727(19) -0.0608(10) 0.092(3) Uani 0.341(12) 1 d D U P A 1
H36 H 0.517264 0.557148 -0.086688 0.110 Uiso 0.341(12) 1 calc R U P A 1
C37 C 0.571(2) 0.6112(16) -0.0623(10) 0.092(3) Uani 0.341(12) 1 d D U P A 1
C38 C 0.575(2) 0.6414(16) -0.0287(10) 0.094(2) Uani 0.341(12) 1 d D U P A 1
H38 H 0.600083 0.669957 -0.030018 0.113 Uiso 0.341(12) 1 calc R U P A 1
C39 C 0.541(2) 0.6312(13) 0.0098(10) 0.094(2) Uani 0.341(12) 1 d D U P A 1
H39 H 0.541413 0.654612 0.032496 0.113 Uiso 0.341(12) 1 calc R U P A 1
N4 N 0.614(3) 0.610(2) -0.0953(17) 0.187(8) Uani 0.341(12) 1 d D . P A 1
C40 C 0.614(4) 0.576(2) -0.1292(16) 0.111(6) Uani 0.341(12) 1 d D U P A 1
H40A H 0.637789 0.589779 -0.152790 0.133 Uiso 0.341(12) 1 calc R U P A 1
H40B H 0.571824 0.571937 -0.139436 0.133 Uiso 0.341(12) 1 calc R U P A 1
C41 C 0.638(5) 0.526(2) -0.119(2) 0.113(5) Uani 0.341(12) 1 d D U P A 1
H41A H 0.616234 0.512671 -0.093400 0.136 Uiso 0.341(12) 1 calc R U P A 1
H41B H 0.680947 0.528750 -0.111301 0.136 Uiso 0.341(12) 1 calc R U P A 1
C42 C 0.630(5) 0.491(2) -0.1550(19) 0.118(5) Uani 0.341(12) 1 d D U P A 1
H42A H 0.653143 0.502950 -0.179881 0.141 Uiso 0.341(12) 1 calc R U P A 1
H42B H 0.586984 0.488716 -0.163107 0.141 Uiso 0.341(12) 1 calc R U P A 1
C43 C 0.655(4) 0.436(2) -0.1396(17) 0.124(7) Uani 0.341(12) 1 d D U P A 1
H43A H 0.696488 0.439056 -0.128256 0.149 Uiso 0.341(12) 1 calc R U P A 1
H43B H 0.628871 0.422191 -0.117091 0.149 Uiso 0.341(12) 1 calc R U P A 1
C44 C 0.655(5) 0.406(2) -0.1741(17) 0.132(6) Uani 0.341(12) 1 d D U P A 1
H44A H 0.693031 0.408759 -0.189888 0.158 Uiso 0.341(12) 1 calc R U P A 1
H44B H 0.621243 0.414872 -0.193341 0.158 Uiso 0.341(12) 1 calc R U P A 1
C45 C 0.646(3) 0.349(2) -0.158(2) 0.136(12) Uani 0.341(12) 1 d D U P A 1
H45A H 0.645671 0.326701 -0.182213 0.204 Uiso 0.341(12) 1 calc R U P A 1
H45B H 0.679498 0.340517 -0.138946 0.204 Uiso 0.341(12) 1 calc R U P A 1
H45C H 0.607975 0.346606 -0.142386 0.204 Uiso 0.341(12) 1 calc R U P A 1
C46 C 0.659(3) 0.659(2) -0.096(3) 0.231(7) Uani 0.341(12) 1 d D . P A 1
H46A H 0.669706 0.671093 -0.124624 0.277 Uiso 0.341(12) 1 calc R U P A 1
H46B H 0.647556 0.686204 -0.076611 0.277 Uiso 0.341(12) 1 calc R U P A 1
C47 C 0.703(3) 0.621(3) -0.077(2) 0.231(7) Uani 0.341(12) 1 d D . P A 1
H47A H 0.683354 0.587645 -0.075509 0.277 Uiso 0.341(12) 1 calc R U P A 1
H47B H 0.714691 0.631042 -0.048276 0.277 Uiso 0.341(12) 1 calc R U P A 1
C48 C 0.760(3) 0.617(2) -0.106(2) 0.231(7) Uani 0.341(12) 1 d D . P A 1
H48A H 0.786368 0.589945 -0.096166 0.277 Uiso 0.341(12) 1 calc R U P A 1
H48B H 0.748084 0.610555 -0.135682 0.277 Uiso 0.341(12) 1 calc R U P A 1
C49 C 0.794(3) 0.667(3) -0.1033(19) 0.231(7) Uani 0.341(12) 1 d D . P A 1
H49A H 0.825972 0.668018 -0.124858 0.277 Uiso 0.341(12) 1 calc R U P A 1
H49B H 0.765275 0.694909 -0.109722 0.277 Uiso 0.341(12) 1 calc R U P A 1
C50 C 0.821(3) 0.676(3) -0.0598(17) 0.231(7) Uani 0.341(12) 1 d D . P A 1
H50A H 0.814281 0.645432 -0.042346 0.277 Uiso 0.341(12) 1 calc R U P A 1
H50B H 0.799736 0.703768 -0.045843 0.277 Uiso 0.341(12) 1 calc R U P A 1
C51 C 0.888(3) 0.687(3) -0.062(2) 0.231(7) Uani 0.341(12) 1 d D . P A 1
H51A H 0.903221 0.691993 -0.032972 0.347 Uiso 0.341(12) 1 calc R U P A 1
H51B H 0.908903 0.658916 -0.075055 0.347 Uiso 0.341(12) 1 calc R U P A 1
H51C H 0.894358 0.717257 -0.078553 0.347 Uiso 0.341(12) 1 calc R U P A 1
C34B C 0.5060(7) 0.5857(6) 0.0139(4) 0.092(3) Uani 0.659(12) 1 d D U P A 2
C35B C 0.4922(14) 0.5640(10) -0.0248(6) 0.094(3) Uani 0.659(12) 1 d D U P A 2
H35B H 0.453602 0.550050 -0.030004 0.113 Uiso 0.659(12) 1 calc R U P A 2
C36B C 0.5390(12) 0.5632(10) -0.0574(6) 0.092(3) Uani 0.659(12) 1 d D U P A 2
H36B H 0.535377 0.541056 -0.080784 0.110 Uiso 0.659(12) 1 calc R U P A 2
C37B C 0.5889(10) 0.5946(9) -0.0546(6) 0.092(3) Uani 0.659(12) 1 d D U P A 2
C38B C 0.6004(10) 0.6181(9) -0.0182(6) 0.094(2) Uani 0.659(12) 1 d D U P A 2
H38B H 0.634651 0.639246 -0.016367 0.113 Uiso 0.659(12) 1 calc R U P A 2
C39B C 0.5620(9) 0.6123(9) 0.0188(6) 0.094(2) Uani 0.659(12) 1 d D U P A 2
H39B H 0.573499 0.625584 0.045487 0.113 Uiso 0.659(12) 1 calc R U P A 2
N4B N 0.6233(16) 0.6016(13) -0.0920(9) 0.187(8) Uani 0.659(12) 1 d D U P A 2
C40B C 0.617(2) 0.5712(13) -0.1286(9) 0.110(5) Uani 0.659(12) 1 d D U P A 2
H40C H 0.637399 0.587896 -0.152573 0.132 Uiso 0.659(12) 1 calc R U P A 2
H40D H 0.573403 0.569371 -0.135802 0.132 Uiso 0.659(12) 1 calc R U P A 2
C41B C 0.640(3) 0.5199(14) -0.1253(11) 0.115(5) Uani 0.659(12) 1 d D U P A 2
H41C H 0.619149 0.502635 -0.101783 0.138 Uiso 0.659(12) 1 calc R U P A 2
H41D H 0.683510 0.521314 -0.118109 0.138 Uiso 0.659(12) 1 calc R U P A 2
C42B C 0.632(3) 0.4904(13) -0.1651(10) 0.119(6) Uani 0.659(12) 1 d D U P A 2
H42C H 0.656308 0.505240 -0.188337 0.143 Uiso 0.659(12) 1 calc R U P A 2
H42D H 0.589405 0.490192 -0.173709 0.143 Uiso 0.659(12) 1 calc R U P A 2
C43B C 0.655(2) 0.4335(12) -0.1553(9) 0.127(5) Uani 0.659(12) 1 d D U P A 2
H43C H 0.697542 0.434555 -0.145464 0.152 Uiso 0.659(12) 1 calc R U P A 2
H43D H 0.630519 0.419155 -0.132172 0.152 Uiso 0.659(12) 1 calc R U P A 2
C44B C 0.651(2) 0.4035(13) -0.1898(10) 0.136(7) Uani 0.659(12) 1 d D U P A 2
H44C H 0.677552 0.416752 -0.212664 0.163 Uiso 0.659(12) 1 calc R U P A 2
H44D H 0.609477 0.403012 -0.200356 0.163 Uiso 0.659(12) 1 calc R U P A 2
C45B C 0.6722(16) 0.3481(12) -0.1777(11) 0.134(8) Uani 0.659(12) 1 d D U P A 2
H45D H 0.669303 0.326658 -0.202871 0.202 Uiso 0.659(12) 1 calc R U P A 2
H45E H 0.713885 0.348668 -0.167642 0.202 Uiso 0.659(12) 1 calc R U P A 2
H45F H 0.645947 0.334956 -0.155359 0.202 Uiso 0.659(12) 1 calc R U P A 2
C46B C 0.6457(18) 0.6594(15) -0.0973(17) 0.231(7) Uani 0.659(12) 1 d D U P A 2
H46C H 0.645718 0.671968 -0.126835 0.277 Uiso 0.659(12) 1 calc R U P A 2
H46D H 0.626306 0.683348 -0.077615 0.277 Uiso 0.659(12) 1 calc R U P A 2
C47B C 0.707(2) 0.6390(12) -0.0819(14) 0.231(7) Uani 0.659(12) 1 d D . P A 2
H47C H 0.721976 0.613347 -0.101809 0.277 Uiso 0.659(12) 1 calc R U P A 2
H47D H 0.702535 0.623782 -0.053444 0.277 Uiso 0.659(12) 1 calc R U P A 2
C48B C 0.7510(17) 0.6854(14) -0.0803(10) 0.231(7) Uani 0.659(12) 1 d D . P A 2
H48C H 0.790170 0.675878 -0.067733 0.277 Uiso 0.659(12) 1 calc R U P A 2
H48D H 0.757951 0.698983 -0.109108 0.277 Uiso 0.659(12) 1 calc R U P A 2
C49B C 0.7183(17) 0.7235(13) -0.0523(10) 0.231(7) Uani 0.659(12) 1 d D . P A 2
H49C H 0.715575 0.755406 -0.068024 0.277 Uiso 0.659(12) 1 calc R U P A 2
H49D H 0.676681 0.711564 -0.047411 0.277 Uiso 0.659(12) 1 calc R U P A 2
C50B C 0.7471(17) 0.7336(14) -0.0098(10) 0.231(7) Uani 0.659(12) 1 d D . P A 2
H50C H 0.787020 0.749248 -0.014122 0.277 Uiso 0.659(12) 1 calc R U P A 2
H50D H 0.753190 0.701671 0.005424 0.277 Uiso 0.659(12) 1 calc R U P A 2
C51B C 0.707(2) 0.7680(15) 0.0167(11) 0.231(7) Uani 0.659(12) 1 d D . P A 2
H51D H 0.726678 0.774211 0.044130 0.347 Uiso 0.659(12) 1 calc R U P A 2
H51E H 0.701876 0.799738 0.001686 0.347 Uiso 0.659(12) 1 calc R U P A 2
H51F H 0.668102 0.752241 0.021200 0.347 Uiso 0.659(12) 1 calc R U P A 2
C101 C 0.2439(8) 0.6463(4) 0.0991(3) 0.069(3) Uani 1 1 d . . . . .
C102 C 0.2096(8) 0.6158(6) 0.0770(4) 0.094(5) Uani 1 1 d . . . . .
H102 H 0.171836 0.606953 0.088970 0.113 Uiso 1 1 calc R U . . .
C103 C 0.2239(10) 0.5949(8) 0.0370(5) 0.118(7) Uani 1 1 d . . . . .
H103 H 0.195707 0.574317 0.022516 0.141 Uiso 1 1 calc R U . . .
C104 C 0.2798(12) 0.6049(9) 0.0193(6) 0.131(8) Uani 1 1 d . . . . .
H104 H 0.290734 0.591017 -0.007311 0.157 Uiso 1 1 calc R U . . .
C105 C 0.3179(9) 0.6344(7) 0.0402(5) 0.103(6) Uani 1 1 d . . . . .
H105 H 0.356657 0.640128 0.028493 0.124 Uiso 1 1 calc R U . . .
C106 C 0.3018(8) 0.6592(6) 0.0820(5) 0.089(4) Uani 1 1 d . . . . .
C107 C 0.3446(8) 0.6874(6) 0.1033(5) 0.103(5) Uani 1 1 d . . . . .
H107 H 0.383293 0.693138 0.091513 0.123 Uiso 1 1 calc R U . . .
C108 C 0.3286(8) 0.7070(6) 0.1428(5) 0.101(5) Uani 1 1 d . . . . .
H108 H 0.356295 0.727348 0.157861 0.121 Uiso 1 1 calc R U . . .
C109 C 0.2723(7) 0.6968(5) 0.1603(4) 0.087(5) Uani 1 1 d . . . . .
H109 H 0.262519 0.710640 0.187218 0.104 Uiso 1 1 calc R U . . .
C110 C 0.2299(6) 0.6672(4) 0.1397(3) 0.070(4) Uani 1 1 d . . . . .
C111 C 0.1677(6) 0.6586(5) 0.1565(3) 0.067(3) Uani 1 1 d . . . . .
H111 H 0.153118 0.625484 0.146063 0.080 Uiso 1 1 calc R U . . .
C112 C 0.1231(7) 0.6986(6) 0.1423(4) 0.099(5) Uani 1 1 d . . . . .
H11A H 0.135163 0.730945 0.154135 0.149 Uiso 1 1 calc R U . . .
H11B H 0.082708 0.690045 0.152486 0.149 Uiso 1 1 calc R U . . .
H11C H 0.122849 0.700588 0.111281 0.149 Uiso 1 1 calc R U . . .
C113 C 0.1871(4) 0.6181(4) 0.2238(3) 0.048(2) Uani 1 1 d . . . . .
C114 C 0.1876(4) 0.6176(4) 0.2712(3) 0.046(2) Uani 1 1 d . . . . .
C115 C 0.1632(5) 0.6548(4) 0.2971(3) 0.055(3) Uani 1 1 d . . . . .
H115 H 0.145663 0.683993 0.285339 0.067 Uiso 1 1 calc R U . . .
C116 C 0.1653(5) 0.6473(4) 0.3413(3) 0.047(3) Uani 1 1 d . . . . .
C117 C 0.1909(5) 0.6045(4) 0.3562(3) 0.051(3) Uani 1 1 d . . . . .
H117 H 0.192559 0.598657 0.385918 0.061 Uiso 1 1 calc R U . . .
C118 C 0.2145(5) 0.5695(4) 0.3288(3) 0.046(2) Uani 1 1 d . . . . .
C119 C 0.2479(5) 0.5219(4) 0.3389(3) 0.055(2) Uani 1 1 d . . . . .
C120 C 0.2888(6) 0.4643(5) 0.3900(4) 0.072(3) Uani 1 1 d . . . . .
H120 H 0.321458 0.459547 0.368457 0.087 Uiso 1 1 calc DR U . . .
C121 C 0.3184(6) 0.4689(5) 0.4327(3) 0.077(4) Uani 1 1 d . . . . .
H12D H 0.346091 0.497409 0.432562 0.115 Uiso 1 1 calc R U . . .
H12E H 0.340914 0.438318 0.438910 0.115 Uiso 1 1 calc R U . . .
H12F H 0.287538 0.474015 0.454482 0.115 Uiso 1 1 calc R U . . .
C122 C 0.2484(8) 0.4196(4) 0.3879(3) 0.068(3) Uani 1 1 d . . . . .
C123 C 0.1906(7) 0.4228(6) 0.3986(5) 0.084(4) Uani 1 1 d . U . . .
H123 H 0.175099 0.454803 0.405645 0.101 Uiso 1 1 calc R U . . .
C124 C 0.1509(8) 0.3821(7) 0.4004(6) 0.106(4) Uani 1 1 d . U . . .
H124 H 0.110312 0.386771 0.409026 0.128 Uiso 1 1 calc R U . . .
C125 C 0.1710(8) 0.3356(7) 0.3895(6) 0.106(4) Uani 1 1 d . U . . .
H125 H 0.144307 0.307936 0.390179 0.127 Uiso 1 1 calc R U . . .
C126 C 0.2323(8) 0.3289(6) 0.3772(5) 0.103(4) Uani 1 1 d . U . . .
C127 C 0.2535(12) 0.2821(6) 0.3654(5) 0.120(4) Uani 1 1 d . U . . .
H127 H 0.227582 0.253963 0.366180 0.144 Uiso 1 1 calc R U . . .
C128 C 0.3147(11) 0.2769(7) 0.3521(6) 0.131(6) Uani 1 1 d . U . . .
H128 H 0.328109 0.244805 0.343347 0.157 Uiso 1 1 calc R U . . .
C129 C 0.3576(10) 0.3180(7) 0.3512(6) 0.118(6) Uani 1 1 d . . . . .
H129 H 0.398701 0.314142 0.343506 0.142 Uiso 1 1 calc R U . . .
C130 C 0.3312(9) 0.3654(7) 0.3633(5) 0.112(6) Uani 1 1 d . . . . .
H130 H 0.356018 0.394244 0.363090 0.134 Uiso 1 1 calc DR U . . .
C131 C 0.2687(7) 0.3706(6) 0.3756(4) 0.085(4) Uani 1 1 d . . . . .
C132 C 0.1387(6) 0.6824(5) 0.3702(3) 0.062(3) Uani 1 1 d . . . . .
C133 C 0.1166(6) 0.7103(4) 0.3954(3) 0.068(3) Uani 1 1 d . . . . .
C134 C 0.0908(7) 0.7409(6) 0.4255(4) 0.085(4) Uani 1 1 d . . . . .
C135 C 0.0961(7) 0.7290(6) 0.4707(4) 0.092(4) Uani 1 1 d . . . . .
H135 H 0.119605 0.701310 0.479594 0.110 Uiso 1 1 calc R U . . .
C136 C 0.0682(9) 0.7567(8) 0.4989(6) 0.135(5) Uani 1 1 d . U . . .
H136 H 0.073986 0.748350 0.527892 0.162 Uiso 1 1 calc R U . . .
C137 C 0.0320(11) 0.7961(9) 0.4902(6) 0.149(4) Uani 1 1 d . U . . .
C138 C 0.0292(9) 0.8089(9) 0.4453(6) 0.143(8) Uani 1 1 d . . . . .
H138 H 0.007464 0.837856 0.437120 0.171 Uiso 1 1 calc R U . . .
C139 C 0.0553(7) 0.7824(6) 0.4158(4) 0.092(5) Uani 1 1 d . . . . .
H139 H 0.050021 0.791659 0.386926 0.110 Uiso 1 1 calc R U . . .
C140 C -0.0010(10) 0.8057(7) 0.5632(6) 0.145(5) Uani 1 1 d D U . . .
H14A H -0.013922 0.833039 0.582349 0.174 Uiso 1 1 calc R U . . .
H14B H 0.038698 0.793933 0.573325 0.174 Uiso 1 1 calc R U . . .
C141 C -0.0473(10) 0.7616(8) 0.5678(5) 0.142(5) Uani 1 1 d D U . . .
H14C H -0.088443 0.774296 0.562519 0.171 Uiso 1 1 calc R U . . .
H14D H -0.038351 0.735948 0.546062 0.171 Uiso 1 1 calc R U . . .
C142 C -0.0448(9) 0.7373(7) 0.6123(5) 0.138(5) Uani 1 1 d D U . . .
H14E H -0.002982 0.726602 0.618248 0.165 Uiso 1 1 calc R U . . .
H14F H -0.056009 0.762596 0.633859 0.165 Uiso 1 1 calc R U . . .
C143 C -0.0861(9) 0.6931(7) 0.6165(6) 0.138(5) Uani 1 1 d D U . . .
H14G H -0.127976 0.703751 0.610652 0.165 Uiso 1 1 calc R U . . .
H14H H -0.074935 0.667746 0.595015 0.165 Uiso 1 1 calc R U . . .
C144 C -0.0834(10) 0.6703(8) 0.6590(7) 0.159(7) Uani 1 1 d D U . . .
H14I H -0.093653 0.695151 0.681059 0.191 Uiso 1 1 calc R U . . .
H14J H -0.042521 0.657181 0.664722 0.191 Uiso 1 1 calc R U . . .
C145 C -0.1282(11) 0.6291(9) 0.6585(9) 0.193(10) Uani 1 1 d D U . . .
H14K H -0.128482 0.612430 0.686154 0.290 Uiso 1 1 calc R U . . .
H14L H -0.168332 0.642760 0.652618 0.290 Uiso 1 1 calc R U . . .
H14M H -0.117485 0.605002 0.636373 0.290 Uiso 1 1 calc R U . . .
C146 C -0.0305(11) 0.8711(9) 0.5125(10) 0.222(4) Uani 1 1 d D U . . .
H14N H -0.058052 0.875993 0.536818 0.266 Uiso 1 1 calc R U . . .
H14O H -0.055489 0.865154 0.486995 0.266 Uiso 1 1 calc R U . . .
C147 C 0.0063(13) 0.9197(8) 0.5058(7) 0.222(4) Uani 1 1 d D U . . .
H14P H -0.021098 0.946862 0.496827 0.266 Uiso 1 1 calc R U . . .
H14Q H 0.036186 0.914424 0.482912 0.266 Uiso 1 1 calc R U . . .
C148 C 0.0396(11) 0.9354(11) 0.5473(8) 0.222(4) Uani 1 1 d D U . . .
H14R H 0.051503 0.905126 0.563226 0.266 Uiso 1 1 calc R U . . .
H14S H 0.076719 0.953888 0.539859 0.266 Uiso 1 1 calc R U . . .
C149 C 0.0009(13) 0.9674(12) 0.5749(8) 0.222(4) Uani 1 1 d D U . . .
H14T H -0.037163 0.948930 0.579234 0.266 Uiso 1 1 calc R U . . .
H14U H -0.009303 0.997365 0.557980 0.266 Uiso 1 1 calc R U . . .
C150 C 0.0205(13) 0.9864(12) 0.6189(8) 0.222(4) Uani 1 1 d D U . . .
H15A H 0.053542 1.010843 0.615449 0.266 Uiso 1 1 calc R U . . .
H15B H 0.036018 0.958047 0.635780 0.266 Uiso 1 1 calc R U . . .
C151 C -0.0324(13) 1.0113(11) 0.6430(8) 0.222(4) Uani 1 1 d D U . . .
H15C H -0.018309 1.022867 0.670756 0.332 Uiso 1 1 calc R U . . .
H15D H -0.047361 1.039737 0.626559 0.332 Uiso 1 1 calc R U . . .
H15E H -0.064874 0.986972 0.646879 0.332 Uiso 1 1 calc R U . . .
C201 C 0.0224(5) 0.5673(6) 0.2888(5) 0.078(4) Uani 1 1 d . . . . .
C202 C 0.0124(6) 0.5900(6) 0.2483(6) 0.096(5) Uani 1 1 d . . . . .
H202 H 0.011805 0.569546 0.223743 0.115 Uiso 1 1 calc R U . . .
C203 C 0.0039(7) 0.6397(8) 0.2440(7) 0.115(6) Uani 1 1 d . . . . .
H203 H -0.001384 0.652544 0.216132 0.138 Uiso 1 1 calc R U . . .
C204 C 0.0023(8) 0.6727(8) 0.2772(7) 0.116(6) Uani 1 1 d . . . . .
H204 H -0.002639 0.707436 0.272375 0.139 Uiso 1 1 calc R U . . .
C205 C 0.0083(7) 0.6534(8) 0.3192(9) 0.135(8) Uani 1 1 d . . . . .
H205 H 0.004031 0.674722 0.343071 0.162 Uiso 1 1 calc R U . . .
C206 C 0.0214(6) 0.5987(7) 0.3251(5) 0.090(4) Uani 1 1 d . . . . .
C207 C 0.0341(7) 0.5794(9) 0.3667(6) 0.112(6) Uani 1 1 d . . . . .
H207 H 0.033504 0.600536 0.390889 0.134 Uiso 1 1 calc R U . . .
C208 C 0.0469(7) 0.5297(7) 0.3705(5) 0.093(5) Uani 1 1 d . . . . .
H208 H 0.055785 0.516398 0.397750 0.112 Uiso 1 1 calc R U . . .
C209 C 0.0474(5) 0.4983(6) 0.3358(4) 0.080(4) Uani 1 1 d . . . . .
H209 H 0.056765 0.464053 0.339809 0.096 Uiso 1 1 calc R U . . .
C210 C 0.0347(5) 0.5151(6) 0.2958(4) 0.070(3) Uani 1 1 d . . . . .
C211 C 0.0317(5) 0.4804(5) 0.2571(4) 0.072(3) Uani 1 1 d . . . . .
H211 H 0.042449 0.500632 0.231500 0.087 Uiso 1 1 calc R U . . .
C212 C -0.0330(6) 0.4624(7) 0.2515(4) 0.109(5) Uani 1 1 d . . . . .
H21D H -0.036397 0.443723 0.224876 0.163 Uiso 1 1 calc R U . . .
H21E H -0.060141 0.491247 0.250670 0.163 Uiso 1 1 calc R U . . .
H21F H -0.043983 0.440779 0.275306 0.163 Uiso 1 1 calc R U . . .
C213 C 0.1337(6) 0.4491(4) 0.2541(3) 0.060(3) Uani 1 1 d . . . . .
C214 C 0.1753(6) 0.4070(4) 0.2552(3) 0.056(3) Uani 1 1 d . . . . .
C215 C 0.1618(7) 0.3562(5) 0.2635(4) 0.084(4) Uani 1 1 d . . . . .
H215 H 0.122167 0.345024 0.269697 0.100 Uiso 1 1 calc R U . . .
C216 C 0.2122(9) 0.3228(5) 0.2617(5) 0.094(5) Uani 1 1 d D . . . .
C217 C 0.2701(8) 0.3400(6) 0.2556(5) 0.093(5) Uani 1 1 d . . . . .
H217 H 0.303313 0.317709 0.255631 0.111 Uiso 1 1 calc R U . . .
C218 C 0.2783(7) 0.3902(5) 0.2496(3) 0.074(4) Uani 1 1 d . . . . .
C219 C 0.3369(7) 0.4167(6) 0.2431(4) 0.079(4) Uani 1 1 d . . . . .
C220 C 0.4465(7) 0.4137(7) 0.2397(5) 0.109(6) Uani 1 1 d . . . . .
H220 H 0.445696 0.444784 0.257244 0.130 Uiso 1 1 calc R U . . .
C221 C 0.4933(8) 0.3769(10) 0.2601(7) 0.171(10) Uani 1 1 d . . . . .
H22A H 0.534245 0.388987 0.254677 0.256 Uiso 1 1 calc R U . . .
H22B H 0.488458 0.343634 0.247587 0.256 Uiso 1 1 calc R U . . .
H22C H 0.486466 0.374989 0.290776 0.256 Uiso 1 1 calc R U . . .
C222 C 0.4604(7) 0.4289(8) 0.1927(5) 0.106(4) Uani 1 1 d . U . . .
C223 C 0.4367(8) 0.4002(8) 0.1613(5) 0.116(5) Uani 1 1 d . U . . .
H223 H 0.410377 0.373447 0.168037 0.139 Uiso 1 1 calc R U . . .
C224 C 0.4516(8) 0.4104(9) 0.1184(5) 0.125(5) Uani 1 1 d . U . . .
H224 H 0.436850 0.389177 0.096598 0.150 Uiso 1 1 calc R U . . .
C225 C 0.4880(8) 0.4516(9) 0.1076(6) 0.126(5) Uani 1 1 d . U . . .
H225 H 0.496054 0.460173 0.078944 0.151 Uiso 1 1 calc R U . . .
C226 C 0.5123(8) 0.4802(9) 0.1424(6) 0.127(4) Uani 1 1 d . U . . .
C227 C 0.5515(9) 0.5226(10) 0.1327(7) 0.147(5) Uani 1 1 d . U . . .
H227 H 0.559816 0.529958 0.103806 0.176 Uiso 1 1 calc R U . . .
C228 C 0.5734(10) 0.5482(11) 0.1592(8) 0.158(6) Uani 1 1 d . U . . .
H228 H 0.600515 0.573861 0.151112 0.190 Uiso 1 1 calc R U . . .
C229 C 0.5589(9) 0.5408(10) 0.2056(7) 0.156(5) Uani 1 1 d . U . . .
H229 H 0.574968 0.562687 0.226421 0.187 Uiso 1 1 calc R U . . .
C230 C 0.5226(8) 0.5024(9) 0.2171(6) 0.138(5) Uani 1 1 d . U . . .
H230 H 0.513003 0.497655 0.246177 0.165 Uiso 1 1 calc R U . . .
C231 C 0.4977(7) 0.4677(9) 0.1850(5) 0.117(4) Uani 1 1 d . U . . .
C232 C 0.216(3) 0.2684(7) 0.263(2) 0.104(7) Uani 0.427(12) 1 d D U P B 1
C233 C 0.2168(19) 0.2241(9) 0.2672(16) 0.103(5) Uani 0.427(12) 1 d D U P B 1
C234 C 0.2172(12) 0.1706(6) 0.2749(9) 0.102(4) Uani 0.427(12) 1 d DG U P B 1
C235 C 0.2731(10) 0.1476(8) 0.2780(11) 0.106(4) Uani 0.427(12) 1 d DG U P B 1
H235 H 0.308849 0.166576 0.274570 0.127 Uiso 0.427(12) 1 calc R U P B 1
C236 C 0.2766(9) 0.0967(9) 0.2862(11) 0.106(5) Uani 0.427(12) 1 d DG U P B 1
H236 H 0.314851 0.080918 0.288328 0.127 Uiso 0.427(12) 1 calc R U P B 1
C237 C 0.2243(11) 0.0689(6) 0.2913(9) 0.098(5) Uani 0.427(12) 1 d DG U P B 1
C238 C 0.1684(10) 0.0919(8) 0.2882(9) 0.102(5) Uani 0.427(12) 1 d DG U P B 1
H238 H 0.132658 0.072892 0.291661 0.123 Uiso 0.427(12) 1 calc R U P B 1
C239 C 0.1649(10) 0.1428(8) 0.2800(9) 0.097(4) Uani 0.427(12) 1 d DG U P B 1
H239 H 0.126655 0.158550 0.277903 0.116 Uiso 0.427(12) 1 calc R U P B 1
N204 N 0.2242(18) 0.0143(13) 0.3061(15) 0.205(7) Uani 0.427(12) 1 d D U P B 1
C240 C 0.285(2) -0.0068(17) 0.3012(13) 0.202(6) Uani 0.427(12) 1 d D U P B 1
H24A H 0.287081 -0.039843 0.315178 0.243 Uiso 0.427(12) 1 calc R U P B 1
H24B H 0.315009 0.015413 0.314663 0.243 Uiso 0.427(12) 1 calc R U P B 1
C241 C 0.299(2) -0.0122(15) 0.2528(14) 0.202(6) Uani 0.427(12) 1 d D U P B 1
H24C H 0.266777 0.004892 0.236356 0.243 Uiso 0.427(12) 1 calc R U P B 1
H24D H 0.337475 0.004281 0.246353 0.243 Uiso 0.427(12) 1 calc R U P B 1
C242 C 0.302(3) -0.0655(17) 0.2397(13) 0.202(6) Uani 0.427(12) 1 d D U P B 1
H24E H 0.279454 -0.085281 0.261132 0.243 Uiso 0.427(12) 1 calc R U P B 1
H24F H 0.344417 -0.075975 0.241334 0.243 Uiso 0.427(12) 1 calc R U P B 1
C243 C 0.279(2) -0.080(2) 0.1968(16) 0.202(6) Uani 0.427(12) 1 d D U P B 1
H24G H 0.268881 -0.049975 0.180433 0.243 Uiso 0.427(12) 1 calc R U P B 1
H24H H 0.240733 -0.099600 0.200473 0.243 Uiso 0.427(12) 1 calc R U P B 1
C244 C 0.323(3) -0.112(2) 0.1719(13) 0.202(6) Uani 0.427(12) 1 d D U P B 1
H24I H 0.353903 -0.089383 0.159716 0.243 Uiso 0.427(12) 1 calc R U P B 1
H24J H 0.301328 -0.127762 0.148046 0.243 Uiso 0.427(12) 1 calc R U P B 1
C245 C 0.354(3) -0.152(2) 0.198(3) 0.202(6) Uani 0.427(12) 1 d D U P B 1
H24K H 0.381515 -0.170334 0.180183 0.304 Uiso 0.427(12) 1 calc R U P B 1
H24L H 0.375765 -0.135869 0.221449 0.304 Uiso 0.427(12) 1 calc R U P B 1
H24M H 0.323140 -0.174283 0.209767 0.304 Uiso 0.427(12) 1 calc R U P B 1
C246 C 0.168(2) -0.011(2) 0.3189(14) 0.235(7) Uani 0.427(12) 1 d D U P B 1
H24N H 0.172336 -0.047274 0.314680 0.282 Uiso 0.427(12) 1 calc R U P B 1
H24O H 0.134406 0.001186 0.301211 0.282 Uiso 0.427(12) 1 calc R U P B 1
C247 C 0.156(3) 0.001(2) 0.3664(15) 0.235(7) Uani 0.427(12) 1 d D U P B 1
H24P H 0.194237 -0.000078 0.382284 0.282 Uiso 0.427(12) 1 calc R U P B 1
H24Q H 0.138791 0.034737 0.368923 0.282 Uiso 0.427(12) 1 calc R U P B 1
C248 C 0.112(2) -0.037(2) 0.3857(18) 0.235(7) Uani 0.427(12) 1 d D U P B 1
H24R H 0.071092 -0.029178 0.375569 0.282 Uiso 0.427(12) 1 calc R U P B 1
H24S H 0.112571 -0.032635 0.416977 0.282 Uiso 0.427(12) 1 calc R U P B 1
C249 C 0.128(2) -0.0904(18) 0.375(2) 0.235(7) Uani 0.427(12) 1 d D U P B 1
H24T H 0.103610 -0.112903 0.392615 0.282 Uiso 0.427(12) 1 calc R U P B 1
H24U H 0.116746 -0.096621 0.344742 0.282 Uiso 0.427(12) 1 calc R U P B 1
C250 C 0.193(2) -0.103(2) 0.380(2) 0.235(7) Uani 0.427(12) 1 d D U P B 1
H25A H 0.215761 -0.073136 0.388730 0.282 Uiso 0.427(12) 1 calc R U P B 1
H25B H 0.209782 -0.115086 0.352858 0.282 Uiso 0.427(12) 1 calc R U P B 1
C251 C 0.203(3) -0.143(3) 0.413(2) 0.235(7) Uani 0.427(12) 1 d D U P B 1
H25C H 0.246155 -0.150550 0.415749 0.353 Uiso 0.427(12) 1 calc R U P B 1
H25D H 0.187596 -0.131846 0.440707 0.353 Uiso 0.427(12) 1 calc R U P B 1
H25E H 0.181616 -0.173806 0.404827 0.353 Uiso 0.427(12) 1 calc R U P B 1
C432 C 0.1983(18) 0.2710(7) 0.2722(15) 0.104(7) Uani 0.573(12) 1 d D U P B 2
C433 C 0.1994(15) 0.2275(8) 0.2818(12) 0.103(5) Uani 0.573(12) 1 d D U P B 2
C434 C 0.1990(9) 0.1745(5) 0.2917(7) 0.102(4) Uani 0.573(12) 1 d DG U P B 2
C435 C 0.2523(8) 0.1480(6) 0.2863(7) 0.106(4) Uani 0.573(12) 1 d DG U P B 2
H435 H 0.287630 0.164729 0.276915 0.127 Uiso 0.573(12) 1 calc R U P B 2
C436 C 0.2540(8) 0.0971(6) 0.2946(7) 0.106(5) Uani 0.573(12) 1 d DG U P B 2
H436 H 0.290377 0.079016 0.290935 0.127 Uiso 0.573(12) 1 calc R U P B 2
C437 C 0.2023(9) 0.0727(5) 0.3083(7) 0.098(5) Uani 0.573(12) 1 d DG U P B 2
C438 C 0.1490(7) 0.0991(6) 0.3137(7) 0.102(5) Uani 0.573(12) 1 d DG U P B 2
H438 H 0.113722 0.082408 0.323117 0.123 Uiso 0.573(12) 1 calc R U P B 2
C439 C 0.1474(7) 0.1500(6) 0.3054(7) 0.097(4) Uani 0.573(12) 1 d DG U P B 2
H439 H 0.110973 0.168121 0.309097 0.116 Uiso 0.573(12) 1 calc R U P B 2
N404 N 0.1993(17) 0.0182(11) 0.3230(10) 0.205(7) Uani 0.573(12) 1 d D U P B 2
C440 C 0.2486(18) -0.0108(14) 0.3051(11) 0.202(6) Uani 0.573(12) 1 d D U P B 2
H44E H 0.254980 -0.041558 0.321838 0.243 Uiso 0.573(12) 1 calc R U P B 2
H44F H 0.286281 0.008984 0.305581 0.243 Uiso 0.573(12) 1 calc R U P B 2
C441 C 0.2316(18) -0.0243(16) 0.2583(10) 0.202(6) Uani 0.573(12) 1 d D U P B 2
H44G H 0.188299 -0.032976 0.256947 0.243 Uiso 0.573(12) 1 calc R U P B 2
H44H H 0.238356 0.005081 0.239919 0.243 Uiso 0.573(12) 1 calc R U P B 2
C442 C 0.267(2) -0.0665(13) 0.2424(11) 0.202(6) Uani 0.573(12) 1 d D U P B 2
H44I H 0.240778 -0.096160 0.241942 0.243 Uiso 0.573(12) 1 calc R U P B 2
H44J H 0.299445 -0.073234 0.263392 0.243 Uiso 0.573(12) 1 calc R U P B 2
C443 C 0.297(2) -0.0629(14) 0.1997(11) 0.202(6) Uani 0.573(12) 1 d D U P B 2
H44K H 0.315959 -0.029747 0.197161 0.243 Uiso 0.573(12) 1 calc R U P B 2
H44L H 0.265147 -0.065161 0.177637 0.243 Uiso 0.573(12) 1 calc R U P B 2
C444 C 0.3431(16) -0.1022(15) 0.1913(15) 0.202(6) Uani 0.573(12) 1 d D U P B 2
H44M H 0.378625 -0.095393 0.209384 0.243 Uiso 0.573(12) 1 calc R U P B 2
H44N H 0.356104 -0.099437 0.161389 0.243 Uiso 0.573(12) 1 calc R U P B 2
C445 C 0.323(2) -0.1552(14) 0.199(2) 0.202(6) Uani 0.573(12) 1 d D U P B 2
H44O H 0.355548 -0.178297 0.193065 0.304 Uiso 0.573(12) 1 calc R U P B 2
H44P H 0.310631 -0.158789 0.229140 0.304 Uiso 0.573(12) 1 calc R U P B 2
H44Q H 0.288062 -0.162841 0.181043 0.304 Uiso 0.573(12) 1 calc R U P B 2
C446 C 0.1405(18) -0.0014(18) 0.3372(12) 0.235(7) Uani 0.573(12) 1 d D U P B 2
H44R H 0.135312 -0.036232 0.327310 0.282 Uiso 0.573(12) 1 calc R U P B 2
H44S H 0.107446 0.018997 0.325243 0.282 Uiso 0.573(12) 1 calc R U P B 2
C447 C 0.1385(19) 0.0005(15) 0.3869(12) 0.235(7) Uani 0.573(12) 1 d D U P B 2
H44T H 0.139217 0.035575 0.396631 0.282 Uiso 0.573(12) 1 calc R U P B 2
H44U H 0.100840 -0.015149 0.397263 0.282 Uiso 0.573(12) 1 calc R U P B 2
C448 C 0.1930(18) -0.0275(14) 0.4048(14) 0.235(7) Uani 0.573(12) 1 d D U P B 2
H44V H 0.224324 -0.029691 0.382539 0.282 Uiso 0.573(12) 1 calc R U P B 2
H44W H 0.209858 -0.008202 0.428758 0.282 Uiso 0.573(12) 1 calc R U P B 2
C449 C 0.1781(18) -0.0799(14) 0.420(2) 0.235(7) Uani 0.573(12) 1 d D U P B 2
H44$ H 0.150484 -0.077825 0.444686 0.282 Uiso 0.573(12) 1 calc R U P B 2
H944 H 0.157141 -0.098309 0.397185 0.282 Uiso 0.573(12) 1 calc R U P B 2
C450 C 0.2341(18) -0.1081(15) 0.4328(19) 0.235(7) Uani 0.573(12) 1 d D U P B 2
H45G H 0.263551 -0.106534 0.409239 0.282 Uiso 0.573(12) 1 calc R U P B 2
H45H H 0.252386 -0.091581 0.457724 0.282 Uiso 0.573(12) 1 calc R U P B 2
C451 C 0.222(2) -0.1619(14) 0.4434(19) 0.235(7) Uani 0.573(12) 1 d D U P B 2
H45I H 0.260137 -0.178183 0.451371 0.353 Uiso 0.573(12) 1 calc R U P B 2
H45J H 0.193868 -0.163848 0.467167 0.353 Uiso 0.573(12) 1 calc R U P B 2
H45K H 0.205041 -0.178812 0.418647 0.353 Uiso 0.573(12) 1 calc R U P B 2
S501 S 0.1268(2) 0.80082(13) 0.24023(13) 0.0902(11) Uani 1 1 d D . . . .
O501 O 0.1371(8) 0.8372(4) 0.2109(4) 0.159(6) Uani 1 1 d D . . . .
O502 O 0.0618(5) 0.7906(4) 0.2465(4) 0.135(4) Uani 1 1 d D . . . .
O503 O 0.1632(5) 0.7578(4) 0.2393(3) 0.115(4) Uani 1 1 d D . . . .
C501 C 0.1470(8) 0.8272(6) 0.2890(5) 0.103(5) Uani 1 1 d D . . . .
F501 F 0.1157(5) 0.8690(4) 0.2975(4) 0.151(4) Uani 1 1 d D . . . .
F502 F 0.1392(6) 0.7970(4) 0.3218(3) 0.148(4) Uani 1 1 d D . . . .
F503 F 0.2035(5) 0.8411(4) 0.2902(4) 0.144(4) Uani 1 1 d D . . . .
S511 S 0.1774(3) 0.5454(3) 0.48557(12) 0.147(2) Uani 1 1 d D U . . .
O511 O 0.2161(5) 0.5624(4) 0.4545(2) 0.106(3) Uani 1 1 d D U . . .
O512 O 0.1280(6) 0.5076(6) 0.4633(4) 0.157(5) Uani 1 1 d D U . . .
O513 O 0.2012(5) 0.5252(4) 0.5220(3) 0.110(3) Uani 1 1 d D U . . .
C511 C 0.1265(9) 0.5899(8) 0.4947(5) 0.164(5) Uani 1 1 d D U . . .
F511 F 0.0821(6) 0.5688(7) 0.5182(4) 0.212(6) Uani 1 1 d D U . . .
F512 F 0.1571(8) 0.6237(6) 0.5175(4) 0.208(6) Uani 1 1 d D U . . .
F513 F 0.1002(6) 0.6068(5) 0.4598(3) 0.165(5) Uani 1 1 d D U . . .
S521 S 0.5239(4) 0.7060(3) 0.1814(2) 0.178(3) Uani 1 1 d D U . . .
O521 O 0.4743(8) 0.6811(8) 0.1904(6) 0.232(4) Uani 1 1 d D U . . .
O522 O 0.5822(9) 0.6801(8) 0.1974(6) 0.232(4) Uani 1 1 d D U . . .
O523 O 0.5279(10) 0.7562(7) 0.1926(6) 0.232(4) Uani 1 1 d D U . . .
C521 C 0.5296(11) 0.7045(9) 0.1280(6) 0.218(6) Uani 1 1 d D U . . .
F521 F 0.4830(11) 0.7321(10) 0.1135(7) 0.319(10) Uani 1 1 d D U . . .
F522 F 0.5727(8) 0.7282(7) 0.1101(5) 0.241(7) Uani 1 1 d D U . . .
F523 F 0.5171(9) 0.6617(7) 0.1113(5) 0.245(7) Uani 1 1 d D U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
O201 Yb1 O202 130.1(3) . . ?
O201 Yb1 O101 79.4(3) . . ?
O202 Yb1 O101 144.7(3) . . ?
O201 Yb1 O1 146.5(2) . . ?
O202 Yb1 O1 75.3(3) . . ?
O101 Yb1 O1 88.0(3) . . ?
O201 Yb1 O2 77.6(2) . . ?
O202 Yb1 O2 89.0(3) . . ?
O101 Yb1 O2 78.3(2) . . ?
O1 Yb1 O2 130.3(2) . . ?
O201 Yb1 O102 85.8(2) . . ?
O202 Yb1 O102 77.5(3) . . ?
O101 Yb1 O102 130.0(2) . . ?
O1 Yb1 O102 78.7(3) . . ?
O2 Yb1 O102 143.9(2) . . ?
O201 Yb1 N2 137.7(3) . . ?
O202 Yb1 N2 71.2(3) . . ?
O101 Yb1 N2 73.6(3) . . ?
O1 Yb1 N2 64.7(3) . . ?
O2 Yb1 N2 65.6(2) . . ?
O102 Yb1 N2 136.4(3) . . ?
O201 Yb1 N102 74.7(2) . . ?
O202 Yb1 N102 133.9(3) . . ?
O101 Yb1 N102 64.9(2) . . ?
O1 Yb1 N102 71.8(3) . . ?
O2 Yb1 N102 137.1(2) . . ?
O102 Yb1 N102 65.1(2) . . ?
N2 Yb1 N102 119.6(3) . . ?
O201 Yb1 N202 65.5(3) . . ?
O202 Yb1 N202 64.6(3) . . ?
O101 Yb1 N202 139.0(3) . . ?
O1 Yb1 N202 133.0(3) . . ?
O2 Yb1 N202 74.0(2) . . ?
O102 Yb1 N202 69.9(3) . . ?
N2 Yb1 N202 119.3(3) . . ?
N102 Yb1 N202 120.9(3) . . ?
O201 Yb1 C213 18.8(3) . . ?
O202 Yb1 C213 111.3(3) . . ?
O101 Yb1 C213 97.1(3) . . ?
O1 Yb1 C213 154.8(3) . . ?
O2 Yb1 C213 74.8(2) . . ?
O102 Yb1 C213 79.2(3) . . ?
N2 Yb1 C213 140.4(3) . . ?
N102 Yb1 C213 88.0(3) . . ?
N202 Yb1 C213 46.7(3) . . ?
O201 Yb1 C219 111.7(4) . . ?
O202 Yb1 C219 18.4(4) . . ?
O101 Yb1 C219 156.0(3) . . ?
O1 Yb1 C219 92.2(4) . . ?
O2 Yb1 C219 83.4(3) . . ?
O102 Yb1 C219 73.2(3) . . ?
N2 Yb1 C219 84.9(3) . . ?
N102 Yb1 C219 137.4(3) . . ?
N202 Yb1 C219 46.2(4) . . ?
C213 Yb1 C219 92.9(4) . . ?
O201 Yb1 C119 82.2(3) . . ?
O202 Yb1 C119 93.7(3) . . ?
O101 Yb1 C119 111.4(2) . . ?
O1 Yb1 C119 73.6(3) . . ?
O2 Yb1 C119 155.6(2) . . ?
O102 Yb1 C119 18.7(2) . . ?
N2 Yb1 C119 137.9(3) . . ?
N102 Yb1 C119 46.5(3) . . ?
N202 Yb1 C119 85.2(2) . . ?
C213 Yb1 C119 81.6(3) . . ?
C219 Yb1 C119 91.5(3) . . ?
C13 N1 C11 119.7(11) . . ?
C13 N1 H1 120.2 . . ?
C11 N1 H1 120.2 . . ?
C14 N2 C18 118.1(8) . . ?
C14 N2 Yb1 121.6(6) . . ?
C18 N2 Yb1 120.3(7) . . ?
C19 N3 C20 121.9(9) . . ?
C19 N3 H3N 119.0 . . ?
C20 N3 H3N 119.0 . . ?
C113 N101 C111 120.1(9) . . ?
C113 N101 H101 120.0 . . ?
C111 N101 H101 120.0 . . ?
C114 N102 C118 118.9(8) . . ?
C114 N102 Yb1 120.0(6) . . ?
C118 N102 Yb1 121.0(7) . . ?
C119 N103 C120 119.4(9) . . ?
C119 N103 H10N 120.3 . . ?
C120 N103 H10N 120.3 . . ?
C137 N104 C140 117.4(19) . . ?
C137 N104 C146 126(2) . . ?
C140 N104 C146 114(2) . . ?
C213 N201 C211 121.9(10) . . ?
C213 N201 H201 119.1 . . ?
C211 N201 H201 119.1 . . ?
C218 N202 C214 121.5(11) . . ?
C218 N202 Yb1 120.3(9) . . ?
C214 N202 Yb1 118.2(7) . . ?
C219 N203 C220 120.7(14) . . ?
C219 N203 H20N 119.6 . . ?
C220 N203 H20N 119.6 . . ?
C13 O1 Yb1 124.9(7) . . ?
C19 O2 Yb1 122.3(6) . . ?
C113 O101 Yb1 124.4(6) . . ?
C119 O102 Yb1 123.8(6) . . ?
C213 O201 Yb1 124.0(7) . . ?
C219 O202 Yb1 124.7(9) . . ?
C6 C1 C2 120.1(16) . . ?
C6 C1 C10 119.6(16) . . ?
C2 C1 C10 120.3(15) . . ?
C3 C2 C1 118.0(16) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 121.1(17) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 122.2(15) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 119.0(15) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 120.6(15) . . ?
C7 C6 C1 119.9(15) . . ?
C5 C6 C1 119.5(16) . . ?
C8 C7 C6 122.0(16) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 119.0(17) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 125.4(16) . . ?
C10 C9 H9 117.3 . . ?
C8 C9 H9 117.3 . . ?
C9 C10 C11 126.3(14) . . ?
C9 C10 C1 114.0(15) . . ?
C11 C10 C1 119.7(14) . . ?
C10 C11 N1 110.7(11) . . ?
C10 C11 C12 110.8(13) . . ?
N1 C11 C12 109.6(11) . . ?
C10 C11 H11 108.6 . . ?
N1 C11 H11 108.6 . . ?
C12 C11 H11 108.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 N1 122.1(10) . . ?
O1 C13 C14 118.0(11) . . ?
N1 C13 C14 119.8(12) . . ?
N2 C14 C15 121.7(10) . . ?
N2 C14 C13 110.8(10) . . ?
C15 C14 C13 127.4(12) . . ?
C14 C15 C16 119.9(11) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 118.9(10) . . ?
C17 C16 C32 118.2(10) . . ?
C15 C16 C32 122.9(11) . . ?
C16 C17 C18 117.9(10) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
N2 C18 C17 123.4(10) . . ?
N2 C18 C19 111.0(8) . . ?
C17 C18 C19 125.6(8) . . ?
O2 C19 N3 117.6(10) . . ?
O2 C19 C18 120.8(8) . . ?
N3 C19 C18 121.6(8) . . ?
N3 C20 C22 111.7(11) . . ?
N3 C20 C21 109.3(10) . . ?
C22 C20 C21 110.9(11) . . ?
N3 C20 H20 108.3 . . ?
C22 C20 H20 108.3 . . ?
C21 C20 H20 108.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C31 119.0(14) . . ?
C23 C22 C20 120.1(13) . . ?
C31 C22 C20 120.9(14) . . ?
C22 C23 C24 118.4(19) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 117(2) . . ?
C25 C24 H24 121.5 . . ?
C23 C24 H24 121.5 . . ?
C26 C25 C24 123.5(18) . . ?
C26 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C25 C26 C27 116.5(13) . . ?
C25 C26 C31 123.5(13) . . ?
C27 C26 C31 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 C22 121.4(11) . . ?
C26 C31 C22 118.5(11) . . ?
C33 C32 C16 177.6(16) . . ?
C32 C33 C34B 176.9(18) . . ?
C32 C33 C34 176.9(18) . . ?
C33 C34 C35 119.5(19) . . ?
C33 C34 C39 120.9(17) . . ?
C35 C34 C39 118(2) . . ?
C34 C35 C36 117(3) . . ?
C34 C35 H35 121.3 . . ?
C36 C35 H35 121.3 . . ?
C37 C36 C35 123(3) . . ?
C37 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C38 C37 C36 118(2) . . ?
C38 C37 N4 123(3) . . ?
C36 C37 N4 118(3) . . ?
C37 C38 C39 121(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C34 C39 C38 120(2) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C37 N4 C40 124(3) . . ?
C37 N4 C46 114(3) . . ?
C40 N4 C46 121(3) . . ?
N4 C40 C41 115(4) . . ?
N4 C40 H40A 108.6 . . ?
C41 C40 H40A 108.6 . . ?
N4 C40 H40B 108.6 . . ?
C41 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 C42 111(3) . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 C43 107(3) . . ?
C41 C42 H42A 110.3 . . ?
C43 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
C43 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
C44 C43 C42 107(3) . . ?
C44 C43 H43A 110.3 . . ?
C42 C43 H43A 110.2 . . ?
C44 C43 H43B 110.2 . . ?
C42 C43 H43B 110.3 . . ?
H43A C43 H43B 108.5 . . ?
C43 C44 C45 108(4) . . ?
C43 C44 H44A 110.1 . . ?
C45 C44 H44A 110.1 . . ?
C43 C44 H44B 110.1 . . ?
C45 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N4 82(3) . . ?
C47 C46 H46A 115.0 . . ?
N4 C46 H46A 115.0 . . ?
C47 C46 H46B 115.0 . . ?
N4 C46 H46B 115.0 . . ?
H46A C46 H46B 112.0 . . ?
C46 C47 C48 109(2) . . ?
C46 C47 H47A 109.8 . . ?
C48 C47 H47A 109.8 . . ?
C46 C47 H47B 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
C49 C48 C47 108(2) . . ?
C49 C48 H48A 110.1 . . ?
C47 C48 H48A 110.1 . . ?
C49 C48 H48B 110.1 . . ?
C47 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
C50 C49 C48 112(2) . . ?
C50 C49 H49A 109.2 . . ?
C48 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C48 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 C51 113(2) . . ?
C49 C50 H50A 109.1 . . ?
C51 C50 H50A 109.1 . . ?
C49 C50 H50B 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C35B C34B C33 119.0(15) . . ?
C35B C34B C39B 119.5(15) . . ?
C33 C34B C39B 121.4(13) . . ?
C34B C35B C36B 118(2) . . ?
C34B C35B H35B 121.0 . . ?
C36B C35B H35B 121.0 . . ?
C37B C36B C35B 120.9(17) . . ?
C37B C36B H36B 119.6 . . ?
C35B C36B H36B 119.6 . . ?
C38B C37B C36B 119.4(16) . . ?
C38B C37B N4B 123.4(19) . . ?
C36B C37B N4B 117.2(17) . . ?
C37B C38B C39B 121.8(18) . . ?
C37B C38B H38B 119.1 . . ?
C39B C38B H38B 119.1 . . ?
C34B C39B C38B 118.3(15) . . ?
C34B C39B H39B 120.8 . . ?
C38B C39B H39B 120.8 . . ?
C37B N4B C40B 123(2) . . ?
C37B N4B C46B 112(2) . . ?
C40B N4B C46B 119(2) . . ?
N4B C40B C41B 116(2) . . ?
N4B C40B H40C 108.2 . . ?
C41B C40B H40C 108.2 . . ?
N4B C40B H40D 108.2 . . ?
C41B C40B H40D 108.2 . . ?
H40C C40B H40D 107.4 . . ?
C40B C41B C42B 113(2) . . ?
C40B C41B H41C 109.0 . . ?
C42B C41B H41C 109.0 . . ?
C40B C41B H41D 109.0 . . ?
C42B C41B H41D 109.0 . . ?
H41C C41B H41D 107.8 . . ?
C41B C42B C43B 107(2) . . ?
C41B C42B H42C 110.2 . . ?
C43B C42B H42C 110.2 . . ?
C41B C42B H42D 110.2 . . ?
C43B C42B H42D 110.2 . . ?
H42C C42B H42D 108.5 . . ?
C44B C43B C42B 112(2) . . ?
C44B C43B H43C 109.1 . . ?
C42B C43B H43C 109.1 . . ?
C44B C43B H43D 109.1 . . ?
C42B C43B H43D 109.1 . . ?
H43C C43B H43D 107.8 . . ?
C43B C44B C45B 110(3) . . ?
C43B C44B H44C 109.7 . . ?
C45B C44B H44C 109.7 . . ?
C43B C44B H44D 109.7 . . ?
C45B C44B H44D 109.7 . . ?
H44C C44B H44D 108.2 . . ?
C44B C45B H45D 109.5 . . ?
C44B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C44B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C47B C46B N4B 84(2) . . ?
C47B C46B H46C 114.6 . . ?
N4B C46B H46C 114.6 . . ?
C47B C46B H46D 114.6 . . ?
N4B C46B H46D 114.6 . . ?
H46C C46B H46D 111.7 . . ?
C46B C47B C48B 106.0(18) . . ?
C46B C47B H47C 110.5 . . ?
C48B C47B H47C 110.5 . . ?
C46B C47B H47D 110.5 . . ?
C48B C47B H47D 110.5 . . ?
H47C C47B H47D 108.7 . . ?
C49B C48B C47B 104.3(18) . . ?
C49B C48B H48C 110.9 . . ?
C47B C48B H48C 110.9 . . ?
C49B C48B H48D 110.9 . . ?
C47B C48B H48D 110.9 . . ?
H48C C48B H48D 108.9 . . ?
C50B C49B C48B 115(2) . . ?
C50B C49B H49C 108.4 . . ?
C48B C49B H49C 108.4 . . ?
C50B C49B H49D 108.4 . . ?
C48B C49B H49D 108.4 . . ?
H49C C49B H49D 107.5 . . ?
C49B C50B C51B 110(2) . . ?
C49B C50B H50C 109.6 . . ?
C51B C50B H50C 109.6 . . ?
C49B C50B H50D 109.6 . . ?
C51B C50B H50D 109.6 . . ?
H50C C50B H50D 108.1 . . ?
C50B C51B H51D 109.5 . . ?
C50B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C50B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C102 C101 C110 126.3(15) . . ?
C102 C101 C106 117.9(12) . . ?
C110 C101 C106 115.8(13) . . ?
C101 C102 C103 126.1(17) . . ?
C101 C102 H102 117.0 . . ?
C103 C102 H102 117.0 . . ?
C104 C103 C102 119(2) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C105 C104 C103 119(2) . . ?
C105 C104 H104 120.5 . . ?
C103 C104 H104 120.5 . . ?
C104 C105 C106 122.7(18) . . ?
C104 C105 H105 118.7 . . ?
C106 C105 H105 118.7 . . ?
C107 C106 C101 124.2(14) . . ?
C107 C106 C105 119.9(15) . . ?
C101 C106 C105 115.5(14) . . ?
C106 C107 C108 117.6(15) . . ?
C106 C107 H107 121.2 . . ?
C108 C107 H107 121.2 . . ?
C109 C108 C107 120.5(16) . . ?
C109 C108 H108 119.7 . . ?
C107 C108 H108 119.7 . . ?
C110 C109 C108 122.2(13) . . ?
C110 C109 H109 118.9 . . ?
C108 C109 H109 118.9 . . ?
C109 C110 C101 119.6(13) . . ?
C109 C110 C111 123.2(11) . . ?
C101 C110 C111 117.0(12) . . ?
N101 C111 C110 110.1(10) . . ?
N101 C111 C112 108.0(10) . . ?
C110 C111 C112 112.8(11) . . ?
N101 C111 H111 108.6 . . ?
C110 C111 H111 108.6 . . ?
C112 C111 H111 108.6 . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
O101 C113 N101 122.0(8) . . ?
O101 C113 C114 118.2(9) . . ?
N101 C113 C114 119.8(9) . . ?
N102 C114 C115 123.0(8) . . ?
N102 C114 C113 111.9(8) . . ?
C115 C114 C113 125.0(9) . . ?
C114 C115 C116 117.6(10) . . ?
C114 C115 H115 121.2 . . ?
C116 C115 H115 121.2 . . ?
C117 C116 C115 118.3(10) . . ?
C117 C116 C132 120.3(9) . . ?
C115 C116 C132 121.3(11) . . ?
C116 C117 C118 121.0(9) . . ?
C116 C117 H117 119.5 . . ?
C118 C117 H117 119.5 . . ?
N102 C118 C117 121.2(9) . . ?
N102 C118 C119 109.8(8) . . ?
C117 C118 C119 129.0(8) . . ?
O102 C119 N103 121.8(10) . . ?
O102 C119 C118 120.0(8) . . ?
N103 C119 C118 118.1(8) . . ?
O102 C119 Yb1 37.5(4) . . ?
N103 C119 Yb1 159.3(8) . . ?
C118 C119 Yb1 82.6(5) . . ?
N103 C120 C122 112.0(10) . . ?
N103 C120 C121 110.5(10) . . ?
C122 C120 C121 111.5(10) . . ?
N103 C120 H120 107.5 . . ?
C122 C120 H120 107.5 . . ?
C121 C120 H120 107.5 . . ?
C120 C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C120 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C123 C122 C131 115.4(14) . . ?
C123 C122 C120 121.0(12) . . ?
C131 C122 C120 123.5(14) . . ?
C122 C123 C124 124.4(15) . . ?
C122 C123 H123 117.8 . . ?
C124 C123 H123 117.8 . . ?
C125 C124 C123 119.6(17) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
C124 C125 C126 119.6(18) . . ?
C124 C125 H125 120.2 . . ?
C126 C125 H125 120.2 . . ?
C131 C126 C127 121.5(19) . . ?
C131 C126 C125 117.9(15) . . ?
C127 C126 C125 121(2) . . ?
C126 C127 C128 119(2) . . ?
C126 C127 H127 120.3 . . ?
C128 C127 H127 120.3 . . ?
C127 C128 C129 123.5(18) . . ?
C127 C128 H128 118.2 . . ?
C129 C128 H128 118.2 . . ?
C130 C129 C128 113.2(19) . . ?
C130 C129 H129 123.4 . . ?
C128 C129 H129 123.4 . . ?
C131 C130 C129 123(2) . . ?
C131 C130 H130 118.6 . . ?
C129 C130 H130 118.6 . . ?
C126 C131 C122 123.0(15) . . ?
C126 C131 C130 119.6(16) . . ?
C122 C131 C130 117.4(16) . . ?
C133 C132 C116 177.5(12) . . ?
C132 C133 C134 177.9(14) . . ?
C133 C134 C139 123.9(12) . . ?
C133 C134 C135 120.4(13) . . ?
C139 C134 C135 115.6(12) . . ?
C136 C135 C134 119.9(15) . . ?
C136 C135 H135 120.1 . . ?
C134 C135 H135 120.1 . . ?
C135 C136 C137 125.7(19) . . ?
C135 C136 H136 117.1 . . ?
C137 C136 H136 117.1 . . ?
C136 C137 N104 124(2) . . ?
C136 C137 C138 113.8(17) . . ?
N104 C137 C138 121(2) . . ?
C139 C138 C137 123.0(18) . . ?
C139 C138 H138 118.5 . . ?
C137 C138 H138 118.5 . . ?
C138 C139 C134 121.8(15) . . ?
C138 C139 H139 119.1 . . ?
C134 C139 H139 119.1 . . ?
N104 C140 C141 116.4(17) . . ?
N104 C140 H14A 108.2 . . ?
C141 C140 H14A 108.2 . . ?
N104 C140 H14B 108.2 . . ?
C141 C140 H14B 108.2 . . ?
H14A C140 H14B 107.3 . . ?
C142 C141 C140 112.0(16) . . ?
C142 C141 H14C 109.2 . . ?
C140 C141 H14C 109.2 . . ?
C142 C141 H14D 109.2 . . ?
C140 C141 H14D 109.2 . . ?
H14C C141 H14D 107.9 . . ?
C143 C142 C141 112.8(16) . . ?
C143 C142 H14E 109.0 . . ?
C141 C142 H14E 109.0 . . ?
C143 C142 H14F 109.0 . . ?
C141 C142 H14F 109.0 . . ?
H14E C142 H14F 107.8 . . ?
C144 C143 C142 112.4(17) . . ?
C144 C143 H14G 109.1 . . ?
C142 C143 H14G 109.1 . . ?
C144 C143 H14H 109.1 . . ?
C142 C143 H14H 109.1 . . ?
H14G C143 H14H 107.9 . . ?
C143 C144 C145 106(2) . . ?
C143 C144 H14I 110.6 . . ?
C145 C144 H14I 110.6 . . ?
C143 C144 H14J 110.6 . . ?
C145 C144 H14J 110.6 . . ?
H14I C144 H14J 108.7 . . ?
C144 C145 H14K 109.5 . . ?
C144 C145 H14L 109.5 . . ?
H14K C145 H14L 109.5 . . ?
C144 C145 H14M 109.5 . . ?
H14K C145 H14M 109.5 . . ?
H14L C145 H14M 109.5 . . ?
N104 C146 C147 114.2(18) . . ?
N104 C146 H14N 108.7 . . ?
C147 C146 H14N 108.7 . . ?
N104 C146 H14O 108.7 . . ?
C147 C146 H14O 108.7 . . ?
H14N C146 H14O 107.6 . . ?
C146 C147 C148 111.2(18) . . ?
C146 C147 H14P 109.4 . . ?
C148 C147 H14P 109.4 . . ?
C146 C147 H14Q 109.4 . . ?
C148 C147 H14Q 109.4 . . ?
H14P C147 H14Q 108.0 . . ?
C149 C148 C147 111.8(19) . . ?
C149 C148 H14R 109.3 . . ?
C147 C148 H14R 109.3 . . ?
C149 C148 H14S 109.3 . . ?
C147 C148 H14S 109.3 . . ?
H14R C148 H14S 107.9 . . ?
C148 C149 C150 124(2) . . ?
C148 C149 H14T 106.5 . . ?
C150 C149 H14T 106.5 . . ?
C148 C149 H14U 106.5 . . ?
C150 C149 H14U 106.5 . . ?
H14T C149 H14U 106.5 . . ?
C149 C150 C151 111.7(19) . . ?
C149 C150 H15A 109.3 . . ?
C151 C150 H15A 109.3 . . ?
C149 C150 H15B 109.3 . . ?
C151 C150 H15B 109.3 . . ?
H15A C150 H15B 107.9 . . ?
C150 C151 H15C 109.5 . . ?
C150 C151 H15D 109.5 . . ?
H15C C151 H15D 109.5 . . ?
C150 C151 H15E 109.5 . . ?
H15C C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C206 C201 C202 117.6(14) . . ?
C206 C201 C210 117.1(14) . . ?
C202 C201 C210 125.4(13) . . ?
C203 C202 C201 122.1(17) . . ?
C203 C202 H202 118.9 . . ?
C201 C202 H202 118.9 . . ?
C202 C203 C204 124.1(19) . . ?
C202 C203 H203 117.9 . . ?
C204 C203 H203 117.9 . . ?
C203 C204 C205 118.2(19) . . ?
C203 C204 H204 120.9 . . ?
C205 C204 H204 120.9 . . ?
C204 C205 C206 119(2) . . ?
C204 C205 H205 120.5 . . ?
C206 C205 H205 120.5 . . ?
C201 C206 C207 121.2(16) . . ?
C201 C206 C205 118.8(18) . . ?
C207 C206 C205 120.0(18) . . ?
C208 C207 C206 118.1(16) . . ?
C208 C207 H207 121.0 . . ?
C206 C207 H207 121.0 . . ?
C207 C208 C209 121.7(16) . . ?
C207 C208 H208 119.1 . . ?
C209 C208 H208 119.1 . . ?
C210 C209 C208 121.9(15) . . ?
C210 C209 H209 119.0 . . ?
C208 C209 H209 119.0 . . ?
C209 C210 C201 119.9(13) . . ?
C209 C210 C211 122.9(13) . . ?
C201 C210 C211 117.2(12) . . ?
N201 C211 C212 113.7(12) . . ?
N201 C211 C210 111.0(10) . . ?
C212 C211 C210 108.9(10) . . ?
N201 C211 H211 107.7 . . ?
C212 C211 H211 107.7 . . ?
C210 C211 H211 107.7 . . ?
C211 C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C211 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
O201 C213 N201 119.1(11) . . ?
O201 C213 C214 121.0(11) . . ?
N201 C213 C214 119.9(11) . . ?
O201 C213 Yb1 37.2(5) . . ?
N201 C213 Yb1 156.3(8) . . ?
C214 C213 Yb1 83.8(7) . . ?
N202 C214 C215 120.8(12) . . ?
N202 C214 C213 111.3(10) . . ?
C215 C214 C213 127.8(12) . . ?
C214 C215 C216 115.3(13) . . ?
C214 C215 H215 122.4 . . ?
C216 C215 H215 122.4 . . ?
C217 C216 C215 121.6(12) . . ?
C217 C216 C232 106(3) . . ?
C215 C216 C232 132(3) . . ?
C217 C216 C432 123(2) . . ?
C215 C216 C432 115(2) . . ?
C218 C217 C216 118.3(14) . . ?
C218 C217 H217 120.9 . . ?
C216 C217 H217 120.9 . . ?
N202 C218 C217 122.4(15) . . ?
N202 C218 C219 110.6(11) . . ?
C217 C218 C219 127.0(14) . . ?
O202 C219 N203 121.6(15) . . ?
O202 C219 C218 119.8(12) . . ?
N203 C219 C218 118.6(14) . . ?
O202 C219 Yb1 36.9(6) . . ?
N203 C219 Yb1 158.5(12) . . ?
C218 C219 Yb1 82.9(7) . . ?
N203 C220 C222 111.9(13) . . ?
N203 C220 C221 105.8(16) . . ?
C222 C220 C221 114.9(14) . . ?
N203 C220 H220 108.0 . . ?
C222 C220 H220 108.0 . . ?
C221 C220 H220 108.0 . . ?
C220 C221 H22A 109.5 . . ?
C220 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C220 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C231 C222 C223 122.8(16) . . ?
C231 C222 C220 119.4(17) . . ?
C223 C222 C220 117.7(18) . . ?
C222 C223 C224 120(2) . . ?
C222 C223 H223 120.2 . . ?
C224 C223 H223 120.2 . . ?
C225 C224 C223 121(2) . . ?
C225 C224 H224 119.6 . . ?
C223 C224 H224 119.6 . . ?
C224 C225 C226 116.6(18) . . ?
C224 C225 H225 121.7 . . ?
C226 C225 H225 121.7 . . ?
C231 C226 C225 120(2) . . ?
C231 C226 C227 121(2) . . ?
C225 C226 C227 118.4(19) . . ?
C228 C227 C226 123(2) . . ?
C228 C227 H227 118.5 . . ?
C226 C227 H227 118.5 . . ?
C227 C228 C229 121(3) . . ?
C227 C228 H228 119.3 . . ?
C229 C228 H228 119.3 . . ?
C230 C229 C228 119(2) . . ?
C230 C229 H229 120.5 . . ?
C228 C229 H229 120.5 . . ?
C229 C230 C231 121(2) . . ?
C229 C230 H230 119.5 . . ?
C231 C230 H230 119.5 . . ?
C222 C231 C226 119(2) . . ?
C222 C231 C230 126.0(17) . . ?
C226 C231 C230 114(2) . . ?
C233 C232 C216 174(5) . . ?
C232 C233 C234 177(5) . . ?
C235 C234 C239 120.0 . . ?
C235 C234 C233 117.1(19) . . ?
C239 C234 C233 122.9(19) . . ?
C236 C235 C234 120.0 . . ?
C236 C235 H235 120.0 . . ?
C234 C235 H235 120.0 . . ?
C235 C236 C237 120.0 . . ?
C235 C236 H236 120.0 . . ?
C237 C236 H236 120.0 . . ?
C236 C237 C238 120.0 . . ?
C236 C237 N204 123.2(19) . . ?
C238 C237 N204 116.3(18) . . ?
C237 C238 C239 120.0 . . ?
C237 C238 H238 120.0 . . ?
C239 C238 H238 120.0 . . ?
C238 C239 C234 120.0 . . ?
C238 C239 H239 120.0 . . ?
C234 C239 H239 120.0 . . ?
C246 N204 C240 129(4) . . ?
C246 N204 C237 121(3) . . ?
C240 N204 C237 109(3) . . ?
N204 C240 C241 109(2) . . ?
N204 C240 H24A 110.0 . . ?
C241 C240 H24A 110.0 . . ?
N204 C240 H24B 110.0 . . ?
C241 C240 H24B 110.0 . . ?
H24A C240 H24B 108.4 . . ?
C242 C241 C240 112(2) . . ?
C242 C241 H24C 109.3 . . ?
C240 C241 H24C 109.3 . . ?
C242 C241 H24D 109.3 . . ?
C240 C241 H24D 109.3 . . ?
H24C C241 H24D 108.0 . . ?
C241 C242 C243 119(2) . . ?
C241 C242 H24E 107.5 . . ?
C243 C242 H24E 107.5 . . ?
C241 C242 H24F 107.4 . . ?
C243 C242 H24F 107.5 . . ?
H24E C242 H24F 107.0 . . ?
C242 C243 C244 113(2) . . ?
C242 C243 H24G 109.0 . . ?
C244 C243 H24G 109.0 . . ?
C242 C243 H24H 108.9 . . ?
C244 C243 H24H 109.0 . . ?
H24G C243 H24H 107.8 . . ?
C243 C244 C245 114(2) . . ?
C243 C244 H24I 108.9 . . ?
C245 C244 H24I 108.9 . . ?
C243 C244 H24J 108.8 . . ?
C245 C244 H24J 108.8 . . ?
H24I C244 H24J 107.7 . . ?
C244 C245 H24K 109.5 . . ?
C244 C245 H24L 109.5 . . ?
H24K C245 H24L 109.5 . . ?
C244 C245 H24M 109.5 . . ?
H24K C245 H24M 109.5 . . ?
H24L C245 H24M 109.5 . . ?
N204 C246 C247 109(2) . . ?
N204 C246 H24N 109.9 . . ?
C247 C246 H24N 109.9 . . ?
N204 C246 H24O 109.9 . . ?
C247 C246 H24O 109.9 . . ?
H24N C246 H24O 108.3 . . ?
C248 C247 C246 112(2) . . ?
C248 C247 H24P 109.3 . . ?
C246 C247 H24P 109.3 . . ?
C248 C247 H24Q 109.3 . . ?
C246 C247 H24Q 109.3 . . ?
H24P C247 H24Q 107.9 . . ?
C247 C248 C249 112.6(19) . . ?
C247 C248 H24R 109.1 . . ?
C249 C248 H24R 109.1 . . ?
C247 C248 H24S 109.1 . . ?
C249 C248 H24S 109.1 . . ?
H24R C248 H24S 107.8 . . ?
C250 C249 C248 115(2) . . ?
C250 C249 H24T 108.6 . . ?
C248 C249 H24T 108.6 . . ?
C250 C249 H24U 108.6 . . ?
C248 C249 H24U 108.6 . . ?
H24T C249 H24U 107.6 . . ?
C249 C250 C251 113(2) . . ?
C249 C250 H25A 109.0 . . ?
C251 C250 H25A 109.1 . . ?
C249 C250 H25B 109.1 . . ?
C251 C250 H25B 109.0 . . ?
H25A C250 H25B 107.8 . . ?
C250 C251 H25C 109.5 . . ?
C250 C251 H25D 109.5 . . ?
H25C C251 H25D 109.5 . . ?
C250 C251 H25E 109.5 . . ?
H25C C251 H25E 109.5 . . ?
H25D C251 H25E 109.5 . . ?
C433 C432 C216 167(4) . . ?
C432 C433 C434 177(4) . . ?
C435 C434 C439 120.0 . . ?
C435 C434 C433 117.9(15) . . ?
C439 C434 C433 122.1(15) . . ?
C434 C435 C436 120.0 . . ?
C434 C435 H435 120.0 . . ?
C436 C435 H435 120.0 . . ?
C435 C436 C437 120.0 . . ?
C435 C436 H436 120.0 . . ?
C437 C436 H436 120.0 . . ?
C438 C437 C436 120.0 . . ?
C438 C437 N404 114.3(16) . . ?
C436 C437 N404 125.4(16) . . ?
C437 C438 C439 120.0 . . ?
C437 C438 H438 120.0 . . ?
C439 C438 H438 120.0 . . ?
C438 C439 C434 120.0 . . ?
C438 C439 H439 120.0 . . ?
C434 C439 H439 120.0 . . ?
C440 N404 C446 126(4) . . ?
C440 N404 C437 111(3) . . ?
C446 N404 C437 118(3) . . ?
N404 C440 C441 107.9(19) . . ?
N404 C440 H44E 110.1 . . ?
C441 C440 H44E 110.1 . . ?
N404 C440 H44F 110.1 . . ?
C441 C440 H44F 110.1 . . ?
H44E C440 H44F 108.4 . . ?
C442 C441 C440 111.7(19) . . ?
C442 C441 H44G 109.3 . . ?
C440 C441 H44G 109.3 . . ?
C442 C441 H44H 109.3 . . ?
C440 C441 H44H 109.3 . . ?
H44G C441 H44H 107.9 . . ?
C441 C442 C443 120(2) . . ?
C441 C442 H44I 107.4 . . ?
C443 C442 H44I 107.4 . . ?
C441 C442 H44J 107.4 . . ?
C443 C442 H44J 107.4 . . ?
H44I C442 H44J 107.0 . . ?
C442 C443 C444 114(2) . . ?
C442 C443 H44K 108.7 . . ?
C444 C443 H44K 108.7 . . ?
C442 C443 H44L 108.6 . . ?
C444 C443 H44L 108.6 . . ?
H44K C443 H44L 107.6 . . ?
C443 C444 C445 115(2) . . ?
C443 C444 H44M 108.5 . . ?
C445 C444 H44M 108.5 . . ?
C443 C444 H44N 108.5 . . ?
C445 C444 H44N 108.5 . . ?
H44M C444 H44N 107.5 . . ?
C444 C445 H44O 109.5 . . ?
C444 C445 H44P 109.5 . . ?
H44O C445 H44P 109.5 . . ?
C444 C445 H44Q 109.5 . . ?
H44O C445 H44Q 109.5 . . ?
H44P C445 H44Q 109.5 . . ?
N404 C446 C447 108.5(19) . . ?
N404 C446 H44R 110.0 . . ?
C447 C446 H44R 110.0 . . ?
N404 C446 H44S 110.0 . . ?
C447 C446 H44S 110.0 . . ?
H44R C446 H44S 108.4 . . ?
C448 C447 C446 109.2(18) . . ?
C448 C447 H44T 109.8 . . ?
C446 C447 H44T 109.8 . . ?
C448 C447 H44U 109.8 . . ?
C446 C447 H44U 109.8 . . ?
H44T C447 H44U 108.3 . . ?
C449 C448 C447 113(2) . . ?
C449 C448 H44V 108.9 . . ?
C447 C448 H44V 108.9 . . ?
C449 C448 H44W 108.9 . . ?
C447 C448 H44W 108.9 . . ?
H44V C448 H44W 107.7 . . ?
C450 C449 C448 112(2) . . ?
C450 C449 H44$ 109.3 . . ?
C448 C449 H44$ 109.3 . . ?
C450 C449 H944 109.3 . . ?
C448 C449 H944 109.3 . . ?
H44$ C449 H944 108.0 . . ?
C451 C450 C449 113(2) . . ?
C451 C450 H45G 108.9 . . ?
C449 C450 H45G 108.9 . . ?
C451 C450 H45H 108.9 . . ?
C449 C450 H45H 108.9 . . ?
H45G C450 H45H 107.7 . . ?
C450 C451 H45I 109.5 . . ?
C450 C451 H45J 109.5 . . ?
H45I C451 H45J 109.5 . . ?
C450 C451 H45K 109.5 . . ?
H45I C451 H45K 109.5 . . ?
H45J C451 H45K 109.5 . . ?
O501 S501 O503 118.4(8) . . ?
O501 S501 O502 112.7(9) . . ?
O503 S501 O502 114.2(7) . . ?
O501 S501 C501 105.3(8) . . ?
O503 S501 C501 101.7(7) . . ?
O502 S501 C501 102.0(8) . . ?
F503 C501 F502 106.1(14) . . ?
F503 C501 F501 104.6(13) . . ?
F502 C501 F501 106.5(12) . . ?
F503 C501 S501 112.8(11) . . ?
F502 C501 S501 113.9(11) . . ?
F501 C501 S501 112.2(11) . . ?
O513 S511 O511 118.8(8) . . ?
O513 S511 O512 111.6(8) . . ?
O511 S511 O512 108.3(7) . . ?
O513 S511 C511 113.5(8) . . ?
O511 S511 C511 108.0(9) . . ?
O512 S511 C511 93.6(9) . . ?
F513 C511 F512 116.0(17) . . ?
F513 C511 F511 105.9(16) . . ?
F512 C511 F511 111.0(16) . . ?
F513 C511 S511 113.5(13) . . ?
F512 C511 S511 103.5(14) . . ?
F511 C511 S511 106.7(14) . . ?
O521 S521 O523 119.2(14) . . ?
O521 S521 O522 113.6(14) . . ?
O523 S521 O522 107.3(12) . . ?
O521 S521 C521 105.2(12) . . ?
O523 S521 C521 105.7(12) . . ?
O522 S521 C521 104.5(12) . . ?
F522 C521 F523 115(2) . . ?
F522 C521 F521 98.8(19) . . ?
F523 C521 F521 101(2) . . ?
F522 C521 S521 118.9(17) . . ?
F523 C521 S521 114.3(16) . . ?
F521 C521 S521 105.4(18) . . ?
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 O201 2.315(7) . ?
Yb1 O202 2.327(8) . ?
Yb1 O101 2.342(7) . ?
Yb1 O1 2.342(8) . ?
Yb1 O2 2.343(6) . ?
Yb1 O102 2.347(6) . ?
Yb1 N2 2.464(8) . ?
Yb1 N102 2.466(7) . ?
Yb1 N202 2.482(9) . ?
Yb1 C213 3.173(13) . ?
Yb1 C219 3.186(14) . ?
Yb1 C119 3.204(8) . ?
N1 C13 1.287(15) . ?
N1 C11 1.490(14) . ?
N1 H1 0.8800 . ?
N2 C14 1.334(14) . ?
N2 C18 1.365(11) . ?
N3 C19 1.333(11) . ?
N3 C20 1.470(15) . ?
N3 H3N 0.8800 . ?
N101 C113 1.306(13) . ?
N101 C111 1.487(12) . ?
N101 H101 0.8800 . ?
N102 C114 1.329(12) . ?
N102 C118 1.345(11) . ?
N103 C119 1.319(11) . ?
N103 C120 1.468(14) . ?
N103 H10N 0.8800 . ?
N104 C137 1.37(2) . ?
N104 C140 1.47(2) . ?
N104 C146 1.47(2) . ?
N201 C213 1.357(15) . ?
N201 C211 1.410(15) . ?
N201 H201 0.8800 . ?
N202 C218 1.319(16) . ?
N202 C214 1.361(15) . ?
N203 C219 1.359(17) . ?
N203 C220 1.45(2) . ?
N203 H20N 0.8800 . ?
O1 C13 1.261(14) . ?
O2 C19 1.289(11) . ?
O101 C113 1.241(12) . ?
O102 C119 1.236(11) . ?
O201 C213 1.233(12) . ?
O202 C219 1.223(16) . ?
C1 C6 1.41(2) . ?
C1 C2 1.46(2) . ?
C1 C10 1.53(2) . ?
C2 C3 1.36(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.40(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.41(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.38(2) . ?
C7 C8 1.37(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.40(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.37(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.47(2) . ?
C11 C12 1.57(2) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.503(14) . ?
C14 C15 1.357(15) . ?
C15 C16 1.409(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(15) . ?
C16 C32 1.429(16) . ?
C17 C18 1.370(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.452(14) . ?
C20 C22 1.512(19) . ?
C20 C21 1.531(16) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.37(2) . ?
C22 C31 1.431(16) . ?
C23 C24 1.48(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.39(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.24(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C32 C33 1.209(16) . ?
C33 C34B 1.386(17) . ?
C33 C34 1.386(17) . ?
C34 C35 1.39(3) . ?
C34 C39 1.45(3) . ?
C35 C36 1.46(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.40(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.34(3) . ?
C37 N4 1.41(3) . ?
C38 C39 1.46(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
N4 C40 1.41(3) . ?
N4 C46 1.64(4) . ?
C40 C41 1.48(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.50(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.65(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.36(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.60(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.53(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.56(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.54(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.51(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.52(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C34B C35B 1.39(2) . ?
C34B C39B 1.44(2) . ?
C35B C36B 1.46(2) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.39(2) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.34(2) . ?
C37B N4B 1.42(2) . ?
C38B C39B 1.45(2) . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?
N4B C40B 1.42(2) . ?
N4B C46B 1.64(3) . ?
C40B C41B 1.47(3) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.49(3) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B C43B 1.64(3) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B C44B 1.35(3) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45B 1.60(3) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46B C47B 1.54(2) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B C48B 1.59(2) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B C49B 1.53(2) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B C50B 1.51(2) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B C51B 1.53(2) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C101 C102 1.317(19) . ?
C101 C110 1.431(15) . ?
C101 C106 1.44(2) . ?
C102 C103 1.415(18) . ?
C102 H102 0.9500 . ?
C103 C104 1.39(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.33(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.52(2) . ?
C105 H105 0.9500 . ?
C106 C107 1.39(2) . ?
C107 C108 1.40(2) . ?
C107 H107 0.9500 . ?
C108 C109 1.39(2) . ?
C108 H108 0.9500 . ?
C109 C110 1.392(18) . ?
C109 H109 0.9500 . ?
C110 C111 1.497(18) . ?
C111 C112 1.525(17) . ?
C111 H111 1.0000 . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 C114 1.496(12) . ?
C114 C115 1.398(14) . ?
C115 C116 1.408(14) . ?
C115 H115 0.9500 . ?
C116 C117 1.365(15) . ?
C116 C132 1.434(15) . ?
C117 C118 1.378(13) . ?
C117 H117 0.9500 . ?
C118 C119 1.511(14) . ?
C120 C122 1.500(19) . ?
C120 C121 1.504(16) . ?
C120 H120 1.0000 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C123 1.33(2) . ?
C122 C131 1.442(19) . ?
C123 C124 1.40(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.37(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.43(2) . ?
C125 H125 0.9500 . ?
C126 C131 1.38(2) . ?
C126 C127 1.39(2) . ?
C127 C128 1.43(3) . ?
C127 H127 0.9500 . ?
C128 C129 1.46(3) . ?
C128 H128 0.9500 . ?
C129 C130 1.45(2) . ?
C129 H129 0.9500 . ?
C130 C131 1.45(2) . ?
C130 H130 0.9500 . ?
C132 C133 1.198(15) . ?
C133 C134 1.379(17) . ?
C134 C139 1.398(19) . ?
C134 C135 1.464(18) . ?
C135 C136 1.311(19) . ?
C135 H135 0.9500 . ?
C136 C137 1.36(3) . ?
C136 H136 0.9500 . ?
C137 C138 1.46(3) . ?
C138 C139 1.30(2) . ?
C138 H138 0.9500 . ?
C139 H139 0.9500 . ?
C140 C141 1.572(19) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 C142 1.548(17) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 C143 1.506(18) . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
C143 C144 1.472(19) . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C144 C145 1.49(2) . ?
C144 H14I 0.9900 . ?
C144 H14J 0.9900 . ?
C145 H14K 0.9800 . ?
C145 H14L 0.9800 . ?
C145 H14M 0.9800 . ?
C146 C147 1.551(17) . ?
C146 H14N 0.9900 . ?
C146 H14O 0.9900 . ?
C147 C148 1.56(2) . ?
C147 H14P 0.9900 . ?
C147 H14Q 0.9900 . ?
C148 C149 1.49(2) . ?
C148 H14R 0.9900 . ?
C148 H14S 0.9900 . ?
C149 C150 1.54(2) . ?
C149 H14T 0.9900 . ?
C149 H14U 0.9900 . ?
C150 C151 1.55(2) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C201 C206 1.419(19) . ?
C201 C202 1.43(2) . ?
C201 C210 1.442(19) . ?
C202 C203 1.35(2) . ?
C202 H202 0.9500 . ?
C203 C204 1.37(3) . ?
C203 H203 0.9500 . ?
C204 C205 1.43(3) . ?
C204 H204 0.9500 . ?
C205 C206 1.51(3) . ?
C205 H205 0.9500 . ?
C206 C207 1.44(2) . ?
C207 C208 1.37(2) . ?
C207 H207 0.9500 . ?
C208 C209 1.379(19) . ?
C208 H208 0.9500 . ?
C209 C210 1.367(17) . ?
C209 H209 0.9500 . ?
C210 C211 1.536(17) . ?
C211 C212 1.525(17) . ?
C211 H211 1.0000 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 C214 1.459(16) . ?
C214 C215 1.418(16) . ?
C215 C216 1.43(2) . ?
C215 H215 0.9500 . ?
C216 C217 1.38(2) . ?
C216 C232 1.46(2) . ?
C216 C432 1.46(2) . ?
C217 C218 1.371(19) . ?
C217 H217 0.9500 . ?
C218 C219 1.49(2) . ?
C220 C222 1.57(2) . ?
C220 C221 1.57(2) . ?
C220 H220 1.0000 . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 C231 1.35(3) . ?
C222 C223 1.36(3) . ?
C223 C224 1.42(2) . ?
C223 H223 0.9500 . ?
C224 C225 1.41(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.44(3) . ?
C225 H225 0.9500 . ?
C226 C231 1.42(2) . ?
C226 C227 1.46(3) . ?
C227 C228 1.18(3) . ?
C227 H227 0.9500 . ?
C228 C229 1.51(3) . ?
C228 H228 0.9500 . ?
C229 C230 1.36(3) . ?
C229 H229 0.9500 . ?
C230 C231 1.48(3) . ?
C230 H230 0.9500 . ?
C232 C233 1.20(2) . ?
C233 C234 1.45(2) . ?
C234 C235 1.3900 . ?
C234 C239 1.3900 . ?
C235 C236 1.3900 . ?
C235 H235 0.9500 . ?
C236 C237 1.3900 . ?
C236 H236 0.9500 . ?
C237 C238 1.3900 . ?
C237 N204 1.53(3) . ?
C238 C239 1.3900 . ?
C238 H238 0.9500 . ?
C239 H239 0.9500 . ?
N204 C246 1.47(2) . ?
N204 C240 1.47(2) . ?
C240 C241 1.562(18) . ?
C240 H24A 0.9900 . ?
C240 H24B 0.9900 . ?
C241 C242 1.490(18) . ?
C241 H24C 0.9900 . ?
C241 H24D 0.9900 . ?
C242 C243 1.500(18) . ?
C242 H24E 0.9900 . ?
C242 H24F 0.9900 . ?
C243 C244 1.511(18) . ?
C243 H24G 0.9900 . ?
C243 H24H 0.9900 . ?
C244 C245 1.514(19) . ?
C244 H24I 0.9900 . ?
C244 H24J 0.9900 . ?
C245 H24K 0.9800 . ?
C245 H24L 0.9800 . ?
C245 H24M 0.9800 . ?
C246 C247 1.554(19) . ?
C246 H24N 0.9900 . ?
C246 H24O 0.9900 . ?
C247 C248 1.518(18) . ?
C247 H24P 0.9900 . ?
C247 H24Q 0.9900 . ?
C248 C249 1.525(18) . ?
C248 H24R 0.9900 . ?
C248 H24S 0.9900 . ?
C249 C250 1.500(19) . ?
C249 H24T 0.9900 . ?
C249 H24U 0.9900 . ?
C250 C251 1.507(19) . ?
C250 H25A 0.9900 . ?
C250 H25B 0.9900 . ?
C251 H25C 0.9800 . ?
C251 H25D 0.9800 . ?
C251 H25E 0.9800 . ?
C432 C433 1.20(2) . ?
C433 C434 1.45(2) . ?
C434 C435 1.3900 . ?
C434 C439 1.3900 . ?
C435 C436 1.3900 . ?
C435 H435 0.9500 . ?
C436 C437 1.3900 . ?
C436 H436 0.9500 . ?
C437 C438 1.3900 . ?
C437 N404 1.53(3) . ?
C438 C439 1.3900 . ?
C438 H438 0.9500 . ?
C439 H439 0.9500 . ?
N404 C440 1.46(2) . ?
N404 C446 1.48(2) . ?
C440 C441 1.564(18) . ?
C440 H44E 0.9900 . ?
C440 H44F 0.9900 . ?
C441 C442 1.470(18) . ?
C441 H44G 0.9900 . ?
C441 H44H 0.9900 . ?
C442 C443 1.496(18) . ?
C442 H44I 0.9900 . ?
C442 H44J 0.9900 . ?
C443 C444 1.496(18) . ?
C443 H44K 0.9900 . ?
C443 H44L 0.9900 . ?
C444 C445 1.513(18) . ?
C444 H44M 0.9900 . ?
C444 H44N 0.9900 . ?
C445 H44O 0.9800 . ?
C445 H44P 0.9800 . ?
C445 H44Q 0.9800 . ?
C446 C447 1.568(18) . ?
C446 H44R 0.9900 . ?
C446 H44S 0.9900 . ?
C447 C448 1.531(18) . ?
C447 H44T 0.9900 . ?
C447 H44U 0.9900 . ?
C448 C449 1.520(18) . ?
C448 H44V 0.9900 . ?
C448 H44W 0.9900 . ?
C449 C450 1.510(18) . ?
C449 H44$ 0.9900 . ?
C449 H944 0.9900 . ?
C450 C451 1.503(18) . ?
C450 H45G 0.9900 . ?
C450 H45H 0.9900 . ?
C451 H45I 0.9800 . ?
C451 H45J 0.9800 . ?
C451 H45K 0.9800 . ?
S501 O501 1.363(10) . ?
S501 O503 1.409(9) . ?
S501 O502 1.482(12) . ?
S501 C501 1.750(15) . ?
C501 F503 1.309(16) . ?
C501 F502 1.326(15) . ?
C501 F501 1.347(15) . ?
S511 O513 1.376(9) . ?
S511 O511 1.379(9) . ?
S511 O512 1.651(11) . ?
S511 C511 1.668(18) . ?
C511 F513 1.324(17) . ?
C511 F512 1.340(19) . ?
C511 F511 1.359(18) . ?
S521 O521 1.320(15) . ?
S521 O523 1.393(16) . ?
S521 O522 1.553(17) . ?
S521 C521 1.690(19) . ?
C521 F522 1.281(17) . ?
C521 F523 1.291(17) . ?
C521 F521 1.350(18) . ?
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(2) . . . . ?
C10 C1 C2 C3 179.6(13) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C4 C5 C6 C7 177.0(14) . . . . ?
C4 C5 C6 C1 -3(2) . . . . ?
C2 C1 C6 C7 -178.0(13) . . . . ?
C10 C1 C6 C7 2(2) . . . . ?
C2 C1 C6 C5 2(2) . . . . ?
C10 C1 C6 C5 -177.4(12) . . . . ?
C5 C6 C7 C8 -179.3(14) . . . . ?
C1 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 -4(2) . . . . ?
C7 C8 C9 C10 3(2) . . . . ?
C8 C9 C10 C11 -177.6(14) . . . . ?
C8 C9 C10 C1 0(2) . . . . ?
C6 C1 C10 C9 -2.5(18) . . . . ?
C2 C1 C10 C9 177.7(12) . . . . ?
C6 C1 C10 C11 175.0(12) . . . . ?
C2 C1 C10 C11 -4.8(18) . . . . ?
C9 C10 C11 N1 -35.6(19) . . . . ?
C1 C10 C11 N1 147.2(12) . . . . ?
C9 C10 C11 C12 86.3(18) . . . . ?
C1 C10 C11 C12 -91.0(17) . . . . ?
C13 N1 C11 C10 -77.6(17) . . . . ?
C13 N1 C11 C12 159.9(15) . . . . ?
Yb1 O1 C13 N1 178.3(9) . . . . ?
Yb1 O1 C13 C14 -0.6(16) . . . . ?
C11 N1 C13 O1 3(2) . . . . ?
C11 N1 C13 C14 -177.7(12) . . . . ?
C18 N2 C14 C15 -1.0(17) . . . . ?
Yb1 N2 C14 C15 176.0(9) . . . . ?
C18 N2 C14 C13 -178.6(10) . . . . ?
Yb1 N2 C14 C13 -1.6(13) . . . . ?
O1 C13 C14 N2 1.4(16) . . . . ?
N1 C13 C14 N2 -177.5(11) . . . . ?
O1 C13 C14 C15 -176.0(13) . . . . ?
N1 C13 C14 C15 5(2) . . . . ?
N2 C14 C15 C16 -0.7(19) . . . . ?
C13 C14 C15 C16 176.6(12) . . . . ?
C14 C15 C16 C17 2.5(19) . . . . ?
C14 C15 C16 C32 179.8(13) . . . . ?
C15 C16 C17 C18 -2.6(17) . . . . ?
C32 C16 C17 C18 -180.0(11) . . . . ?
C14 N2 C18 C17 0.9(16) . . . . ?
Yb1 N2 C18 C17 -176.2(8) . . . . ?
C14 N2 C18 C19 179.4(9) . . . . ?
Yb1 N2 C18 C19 2.3(11) . . . . ?
C16 C17 C18 N2 1.0(17) . . . . ?
C16 C17 C18 C19 -177.3(10) . . . . ?
Yb1 O2 C19 N3 -179.2(7) . . . . ?
Yb1 O2 C19 C18 -0.4(12) . . . . ?
C20 N3 C19 O2 0.4(15) . . . . ?
C20 N3 C19 C18 -178.4(10) . . . . ?
N2 C18 C19 O2 -1.3(13) . . . . ?
C17 C18 C19 O2 177.2(10) . . . . ?
N2 C18 C19 N3 177.4(9) . . . . ?
C17 C18 C19 N3 -4.1(16) . . . . ?
C19 N3 C20 C22 -72.0(14) . . . . ?
C19 N3 C20 C21 164.9(12) . . . . ?
N3 C20 C22 C23 -31.9(15) . . . . ?
C21 C20 C22 C23 90.2(15) . . . . ?
N3 C20 C22 C31 148.9(10) . . . . ?
C21 C20 C22 C31 -89.0(14) . . . . ?
C31 C22 C23 C24 0.2(18) . . . . ?
C20 C22 C23 C24 -179.0(11) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 1(3) . . . . ?
C24 C25 C26 C27 179.3(13) . . . . ?
C24 C25 C26 C31 -2(2) . . . . ?
C25 C26 C27 C28 178.5(14) . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
C29 C30 C31 C22 178.9(10) . . . . ?
C25 C26 C31 C30 -178.4(15) . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C25 C26 C31 C22 2.7(15) . . . . ?
C27 C26 C31 C22 -179.0(9) . . . . ?
C23 C22 C31 C30 179.5(10) . . . . ?
C20 C22 C31 C30 -1.3(14) . . . . ?
C23 C22 C31 C26 -1.6(14) . . . . ?
C20 C22 C31 C26 177.7(8) . . . . ?
C33 C34 C35 C36 161(4) . . . . ?
C39 C34 C35 C36 -3(7) . . . . ?
C34 C35 C36 C37 16(9) . . . . ?
C35 C36 C37 C38 -18(9) . . . . ?
C35 C36 C37 N4 151(7) . . . . ?
C36 C37 C38 C39 7(8) . . . . ?
N4 C37 C38 C39 -161(6) . . . . ?
C33 C34 C39 C38 -171(3) . . . . ?
C35 C34 C39 C38 -7(6) . . . . ?
C37 C38 C39 C34 5(7) . . . . ?
C38 C37 N4 C40 174(6) . . . . ?
C36 C37 N4 C40 6(9) . . . . ?
C38 C37 N4 C46 -15(9) . . . . ?
C36 C37 N4 C46 177(5) . . . . ?
C37 N4 C40 C41 -79(10) . . . . ?
C46 N4 C40 C41 111(8) . . . . ?
N4 C40 C41 C42 175(7) . . . . ?
C40 C41 C42 C43 -178(8) . . . . ?
C41 C42 C43 C44 -173(7) . . . . ?
C42 C43 C44 C45 -152(7) . . . . ?
C37 N4 C46 C47 104(6) . . . . ?
C40 N4 C46 C47 -85(8) . . . . ?
N4 C46 C47 C48 123(5) . . . . ?
C46 C47 C48 C49 67(7) . . . . ?
C47 C48 C49 C50 68(6) . . . . ?
C48 C49 C50 C51 126(7) . . . . ?
C33 C34B C35B C36B -168(2) . . . . ?
C39B C34B C35B C36B 8(4) . . . . ?
C34B C35B C36B C37B -17(5) . . . . ?
C35B C36B C37B C38B 14(5) . . . . ?
C35B C36B C37B N4B -163(3) . . . . ?
C36B C37B C38B C39B 0(4) . . . . ?
N4B C37B C38B C39B 176(3) . . . . ?
C35B C34B C39B C38B 4(4) . . . . ?
C33 C34B C39B C38B 180(2) . . . . ?
C37B C38B C39B C34B -8(4) . . . . ?
C38B C37B N4B C40B 170(3) . . . . ?
C36B C37B N4B C40B -13(5) . . . . ?
C38B C37B N4B C46B -36(5) . . . . ?
C36B C37B N4B C46B 140(3) . . . . ?
C37B N4B C40B C41B -72(6) . . . . ?
C46B N4B C40B C41B 136(4) . . . . ?
N4B C40B C41B C42B -179(4) . . . . ?
C40B C41B C42B C43B -176(4) . . . . ?
C41B C42B C43B C44B -178(4) . . . . ?
C42B C43B C44B C45B -178(3) . . . . ?
C37B N4B C46B C47B 103(4) . . . . ?
C40B N4B C46B C47B -103(4) . . . . ?
N4B C46B C47B C48B -179(3) . . . . ?
C46B C47B C48B C49B 54(4) . . . . ?
C47B C48B C49B C50B 112(4) . . . . ?
C48B C49B C50B C51B -174(3) . . . . ?
C110 C101 C102 C103 -179.4(14) . . . . ?
C106 C101 C102 C103 -1(2) . . . . ?
C101 C102 C103 C104 3(3) . . . . ?
C102 C103 C104 C105 -1(3) . . . . ?
C103 C104 C105 C106 -2(3) . . . . ?
C102 C101 C106 C107 -174.3(15) . . . . ?
C110 C101 C106 C107 4(2) . . . . ?
C102 C101 C106 C105 -1.9(19) . . . . ?
C110 C101 C106 C105 176.4(11) . . . . ?
C104 C105 C106 C107 176.6(17) . . . . ?
C104 C105 C106 C101 4(2) . . . . ?
C101 C106 C107 C108 -4(2) . . . . ?
C105 C106 C107 C108 -176.3(15) . . . . ?
C106 C107 C108 C109 2(3) . . . . ?
C107 C108 C109 C110 0(2) . . . . ?
C108 C109 C110 C101 0(2) . . . . ?
C108 C109 C110 C111 -175.7(13) . . . . ?
C102 C101 C110 C109 176.5(13) . . . . ?
C106 C101 C110 C109 -1.7(17) . . . . ?
C102 C101 C110 C111 -7.8(19) . . . . ?
C106 C101 C110 C111 174.1(11) . . . . ?
C113 N101 C111 C110 -78.1(14) . . . . ?
C113 N101 C111 C112 158.3(12) . . . . ?
C109 C110 C111 N101 -33.6(15) . . . . ?
C101 C110 C111 N101 150.8(10) . . . . ?
C109 C110 C111 C112 87.1(14) . . . . ?
C101 C110 C111 C112 -88.5(14) . . . . ?
Yb1 O101 C113 N101 171.1(7) . . . . ?
Yb1 O101 C113 C114 -7.7(13) . . . . ?
C111 N101 C113 O101 1.4(16) . . . . ?
C111 N101 C113 C114 -179.9(10) . . . . ?
C118 N102 C114 C115 -1.9(14) . . . . ?
Yb1 N102 C114 C115 179.0(7) . . . . ?
C118 N102 C114 C113 -178.8(8) . . . . ?
Yb1 N102 C114 C113 2.2(11) . . . . ?
O101 C113 C114 N102 3.2(13) . . . . ?
N101 C113 C114 N102 -175.6(9) . . . . ?
O101 C113 C114 C115 -173.6(10) . . . . ?
N101 C113 C114 C115 7.7(16) . . . . ?
N102 C114 C115 C116 0.9(16) . . . . ?
C113 C114 C115 C116 177.4(10) . . . . ?
C114 C115 C116 C117 -0.2(16) . . . . ?
C114 C115 C116 C132 -177.0(10) . . . . ?
C115 C116 C117 C118 0.5(16) . . . . ?
C132 C116 C117 C118 177.3(10) . . . . ?
C114 N102 C118 C117 2.2(14) . . . . ?
Yb1 N102 C118 C117 -178.8(7) . . . . ?
C114 N102 C118 C119 -175.4(8) . . . . ?
Yb1 N102 C118 C119 3.6(10) . . . . ?
C116 C117 C118 N102 -1.5(16) . . . . ?
C116 C117 C118 C119 175.6(10) . . . . ?
Yb1 O102 C119 N103 -177.6(8) . . . . ?
Yb1 O102 C119 C118 6.1(14) . . . . ?
C120 N103 C119 O102 3.2(17) . . . . ?
C120 N103 C119 C118 179.6(10) . . . . ?
C120 N103 C119 Yb1 -1(3) . . . . ?
N102 C118 C119 O102 -6.1(13) . . . . ?
C117 C118 C119 O102 176.5(11) . . . . ?
N102 C118 C119 N103 177.4(10) . . . . ?
C117 C118 C119 N103 0.0(17) . . . . ?
N102 C118 C119 Yb1 -2.4(7) . . . . ?
C117 C118 C119 Yb1 -179.8(11) . . . . ?
C119 N103 C120 C122 -80.5(13) . . . . ?
C119 N103 C120 C121 154.5(12) . . . . ?
N103 C120 C122 C123 -34.6(14) . . . . ?
C121 C120 C122 C123 89.9(14) . . . . ?
N103 C120 C122 C131 147.4(10) . . . . ?
C121 C120 C122 C131 -88.2(13) . . . . ?
C131 C122 C123 C124 3(2) . . . . ?
C120 C122 C123 C124 -175.4(13) . . . . ?
C122 C123 C124 C125 -2(3) . . . . ?
C123 C124 C125 C126 1(3) . . . . ?
C124 C125 C126 C131 -2(2) . . . . ?
C124 C125 C126 C127 -179.0(16) . . . . ?
C131 C126 C127 C128 1(2) . . . . ?
C125 C126 C127 C128 178.3(16) . . . . ?
C126 C127 C128 C129 2(3) . . . . ?
C127 C128 C129 C130 -3(3) . . . . ?
C128 C129 C130 C131 1(2) . . . . ?
C127 C126 C131 C122 -179.5(13) . . . . ?
C125 C126 C131 C122 3(2) . . . . ?
C127 C126 C131 C130 -3(2) . . . . ?
C125 C126 C131 C130 179.9(14) . . . . ?
C123 C122 C131 C126 -3.7(17) . . . . ?
C120 C122 C131 C126 174.5(12) . . . . ?
C123 C122 C131 C130 179.5(12) . . . . ?
C120 C122 C131 C130 -2.3(16) . . . . ?
C129 C130 C131 C126 2(2) . . . . ?
C129 C130 C131 C122 178.6(13) . . . . ?
C133 C134 C135 C136 -175.8(17) . . . . ?
C139 C134 C135 C136 0(2) . . . . ?
C134 C135 C136 C137 2(3) . . . . ?
C135 C136 C137 N104 -175(2) . . . . ?
C135 C136 C137 C138 -5(4) . . . . ?
C140 N104 C137 C136 -24(4) . . . . ?
C146 N104 C137 C136 177(2) . . . . ?
C140 N104 C137 C138 166(2) . . . . ?
C146 N104 C137 C138 7(4) . . . . ?
C136 C137 C138 C139 5(4) . . . . ?
N104 C137 C138 C139 176(2) . . . . ?
C137 C138 C139 C134 -3(3) . . . . ?
C133 C134 C139 C138 176.4(18) . . . . ?
C135 C134 C139 C138 1(3) . . . . ?
C137 N104 C140 C141 -66(3) . . . . ?
C146 N104 C140 C141 96(2) . . . . ?
N104 C140 C141 C142 171.3(18) . . . . ?
C140 C141 C142 C143 -176.6(16) . . . . ?
C141 C142 C143 C144 180.0(16) . . . . ?
C142 C143 C144 C145 177.5(17) . . . . ?
C137 N104 C146 C147 -86(3) . . . . ?
C140 N104 C146 C147 114(2) . . . . ?
N104 C146 C147 C148 -67(3) . . . . ?
C146 C147 C148 C149 -88(3) . . . . ?
C147 C148 C149 C150 177(3) . . . . ?
C148 C149 C150 C151 -171(3) . . . . ?
C206 C201 C202 C203 2(2) . . . . ?
C210 C201 C202 C203 -176.9(13) . . . . ?
C201 C202 C203 C204 -2(3) . . . . ?
C202 C203 C204 C205 -2(3) . . . . ?
C203 C204 C205 C206 5(3) . . . . ?
C202 C201 C206 C207 -176.8(13) . . . . ?
C210 C201 C206 C207 1.9(19) . . . . ?
C202 C201 C206 C205 1.8(19) . . . . ?
C210 C201 C206 C205 -179.5(12) . . . . ?
C204 C205 C206 C201 -5(2) . . . . ?
C204 C205 C206 C207 173.3(15) . . . . ?
C201 C206 C207 C208 0(2) . . . . ?
C205 C206 C207 C208 -178.8(14) . . . . ?
C206 C207 C208 C209 -1(2) . . . . ?
C207 C208 C209 C210 0(2) . . . . ?
C208 C209 C210 C201 2.2(18) . . . . ?
C208 C209 C210 C211 -176.8(11) . . . . ?
C206 C201 C210 C209 -2.9(17) . . . . ?
C202 C201 C210 C209 175.7(12) . . . . ?
C206 C201 C210 C211 176.2(10) . . . . ?
C202 C201 C210 C211 -5.3(18) . . . . ?
C213 N201 C211 C212 161.9(11) . . . . ?
C213 N201 C211 C210 -74.9(14) . . . . ?
C209 C210 C211 N201 -34.4(15) . . . . ?
C201 C210 C211 N201 146.6(11) . . . . ?
C209 C210 C211 C212 91.5(14) . . . . ?
C201 C210 C211 C212 -87.5(14) . . . . ?
Yb1 O201 C213 N201 177.8(7) . . . . ?
Yb1 O201 C213 C214 -3.4(13) . . . . ?
C211 N201 C213 O201 2.9(17) . . . . ?
C211 N201 C213 C214 -175.9(10) . . . . ?
C211 N201 C213 Yb1 6(3) . . . . ?
C218 N202 C214 C215 4.1(16) . . . . ?
Yb1 N202 C214 C215 -178.4(8) . . . . ?
C218 N202 C214 C213 -179.7(9) . . . . ?
Yb1 N202 C214 C213 -2.1(11) . . . . ?
O201 C213 C214 N202 3.6(14) . . . . ?
N201 C213 C214 N202 -177.6(9) . . . . ?
Yb1 C213 C214 N202 1.5(8) . . . . ?
O201 C213 C214 C215 179.5(11) . . . . ?
N201 C213 C214 C215 -1.7(18) . . . . ?
Yb1 C213 C214 C215 177.4(11) . . . . ?
N202 C214 C215 C216 -5.5(17) . . . . ?
C213 C214 C215 C216 179.0(12) . . . . ?
C214 C215 C216 C217 5(2) . . . . ?
C214 C215 C216 C232 -171(4) . . . . ?
C214 C215 C216 C432 177(2) . . . . ?
C215 C216 C217 C218 -3(3) . . . . ?
C232 C216 C217 C218 174(3) . . . . ?
C432 C216 C217 C218 -174(2) . . . . ?
C214 N202 C218 C217 -1.6(17) . . . . ?
Yb1 N202 C218 C217 -179.1(10) . . . . ?
C214 N202 C218 C219 179.9(10) . . . . ?
Yb1 N202 C218 C219 2.4(12) . . . . ?
C216 C217 C218 N202 1(2) . . . . ?
C216 C217 C218 C219 179.1(14) . . . . ?
Yb1 O202 C219 N203 -179.1(8) . . . . ?
Yb1 O202 C219 C218 0.1(17) . . . . ?
C220 N203 C219 O202 2(2) . . . . ?
C220 N203 C219 C218 -176.7(12) . . . . ?
C220 N203 C219 Yb1 1(3) . . . . ?
N202 C218 C219 O202 -1.7(16) . . . . ?
C217 C218 C219 O202 179.9(13) . . . . ?
N202 C218 C219 N203 177.5(10) . . . . ?
C217 C218 C219 N203 -1(2) . . . . ?
N202 C218 C219 Yb1 -1.6(8) . . . . ?
C217 C218 C219 Yb1 179.9(13) . . . . ?
C219 N203 C220 C222 -77.4(18) . . . . ?
C219 N203 C220 C221 156.9(14) . . . . ?
N203 C220 C222 C231 153.4(15) . . . . ?
C221 C220 C222 C231 -86(2) . . . . ?
N203 C220 C222 C223 -30(2) . . . . ?
C221 C220 C222 C223 90(2) . . . . ?
C231 C222 C223 C224 1(3) . . . . ?
C220 C222 C223 C224 -175.5(14) . . . . ?
C222 C223 C224 C225 -4(2) . . . . ?
C223 C224 C225 C226 4(2) . . . . ?
C224 C225 C226 C231 -2(3) . . . . ?
C224 C225 C226 C227 178.6(16) . . . . ?
C231 C226 C227 C228 1(3) . . . . ?
C225 C226 C227 C228 180(2) . . . . ?
C226 C227 C228 C229 -4(4) . . . . ?
C227 C228 C229 C230 3(4) . . . . ?
C228 C229 C230 C231 1(3) . . . . ?
C223 C222 C231 C226 1(3) . . . . ?
C220 C222 C231 C226 177.4(14) . . . . ?
C223 C222 C231 C230 176.3(16) . . . . ?
C220 C222 C231 C230 -8(3) . . . . ?
C225 C226 C231 C222 0(3) . . . . ?
C227 C226 C231 C222 178.6(17) . . . . ?
C225 C226 C231 C230 -176.0(16) . . . . ?
C227 C226 C231 C230 3(3) . . . . ?
C229 C230 C231 C222 -178.7(19) . . . . ?
C229 C230 C231 C226 -4(3) . . . . ?
C239 C234 C235 C236 0.0 . . . . ?
C233 C234 C235 C236 179(3) . . . . ?
C234 C235 C236 C237 0.0 . . . . ?
C235 C236 C237 C238 0.0 . . . . ?
C235 C236 C237 N204 -172(3) . . . . ?
C236 C237 C238 C239 0.0 . . . . ?
N204 C237 C238 C239 172(3) . . . . ?
C237 C238 C239 C234 0.0 . . . . ?
C235 C234 C239 C238 0.0 . . . . ?
C233 C234 C239 C238 -179(3) . . . . ?
C236 C237 N204 C246 168(3) . . . . ?
C238 C237 N204 C246 -4(4) . . . . ?
C236 C237 N204 C240 -17(4) . . . . ?
C238 C237 N204 C240 171(2) . . . . ?
C246 N204 C240 C241 105(4) . . . . ?
C237 N204 C240 C241 -69(4) . . . . ?
N204 C240 C241 C242 -112(5) . . . . ?
C240 C241 C242 C243 144(5) . . . . ?
C241 C242 C243 C244 130(5) . . . . ?
C242 C243 C244 C245 43(7) . . . . ?
C240 N204 C246 C247 101(6) . . . . ?
C237 N204 C246 C247 -85(6) . . . . ?
N204 C246 C247 C248 -161(4) . . . . ?
C246 C247 C248 C249 46(8) . . . . ?
C247 C248 C249 C250 47(7) . . . . ?
C248 C249 C250 C251 117(7) . . . . ?
C217 C216 C432 C433 8(20) . . . . ?
C215 C216 C432 C433 -164(17) . . . . ?
C439 C434 C435 C436 0.0 . . . . ?
C433 C434 C435 C436 -179(2) . . . . ?
C434 C435 C436 C437 0.0 . . . . ?
C435 C436 C437 C438 0.0 . . . . ?
C435 C436 C437 N404 -173(2) . . . . ?
C436 C437 C438 C439 0.0 . . . . ?
N404 C437 C438 C439 174(2) . . . . ?
C437 C438 C439 C434 0.0 . . . . ?
C435 C434 C439 C438 0.0 . . . . ?
C433 C434 C439 C438 179(2) . . . . ?
C438 C437 N404 C440 162.7(18) . . . . ?
C436 C437 N404 C440 -24(3) . . . . ?
C438 C437 N404 C446 5(3) . . . . ?
C436 C437 N404 C446 179(2) . . . . ?
C446 N404 C440 C441 75(5) . . . . ?
C437 N404 C440 C441 -80(4) . . . . ?
N404 C440 C441 C442 -161(3) . . . . ?
C440 C441 C442 C443 -132(4) . . . . ?
C441 C442 C443 C444 166(4) . . . . ?
C442 C443 C444 C445 51(6) . . . . ?
C440 N404 C446 C447 108(4) . . . . ?
C437 N404 C446 C447 -98(4) . . . . ?
N404 C446 C447 C448 -55(4) . . . . ?
C446 C447 C448 C449 -101(5) . . . . ?
C447 C448 C449 C450 174(4) . . . . ?
C448 C449 C450 C451 -173(5) . . . . ?
O501 S501 C501 F503 -59.8(14) . . . . ?
O503 S501 C501 F503 64.2(13) . . . . ?
O502 S501 C501 F503 -177.7(11) . . . . ?
O501 S501 C501 F502 179.1(13) . . . . ?
O503 S501 C501 F502 -56.8(14) . . . . ?
O502 S501 C501 F502 61.3(13) . . . . ?
O501 S501 C501 F501 58.0(14) . . . . ?
O503 S501 C501 F501 -178.0(12) . . . . ?
O502 S501 C501 F501 -59.8(13) . . . . ?
O513 S511 C511 F513 -175.1(14) . . . . ?
O511 S511 C511 F513 50.9(18) . . . . ?
O512 S511 C511 F513 -59.6(16) . . . . ?
O513 S511 C511 F512 58.4(15) . . . . ?
O511 S511 C511 F512 -75.6(13) . . . . ?
O512 S511 C511 F512 173.8(12) . . . . ?
O513 S511 C511 F511 -58.8(16) . . . . ?
O511 S511 C511 F511 167.2(11) . . . . ?
O512 S511 C511 F511 56.7(13) . . . . ?
O521 S521 C521 F522 177(2) . . . . ?
O523 S521 C521 F522 50(3) . . . . ?
O522 S521 C521 F522 -63(2) . . . . ?
O521 S521 C521 F523 -42(2) . . . . ?
O523 S521 C521 F523 -169(2) . . . . ?
O522 S521 C521 F523 78(2) . . . . ?
O521 S521 C521 F521 67(2) . . . . ?
O523 S521 C521 F521 -60(2) . . . . ?
O522 S521 C521 F521 -172.8(17) . . . . ?
